From bf91201eabed94ebe2ba1bdf9ad2d185de597292 Mon Sep 17 00:00:00 2001 From: Pawel Krupa Date: Fri, 24 Aug 2012 11:11:06 +0200 Subject: [PATCH] Dodanie przykladow do MD, REMD, MREMD i mikrokanonicznego --- examples/unres/new/1L2Y.pdb |11777 ++++++++++++++++++++ .../unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD.inp | 15 + .../new/MD/Berendsen/ff_1l2y/1L2Y_MD.out_GB000 | 1517 +++ .../unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD_000.rst | 90 + .../unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD_001.rst | 90 + .../unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD_002.rst | 90 + .../unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD_003.rst | 90 + .../unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD_004.rst | 90 + .../unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD_005.rst | 90 + .../unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD_006.rst | 90 + .../unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD_007.rst | 90 + .../new/MD/Berendsen/ff_1l2y/1L2Y_MD_GB000.stat | 101 + .../new/MD/Berendsen/ff_1l2y/1L2Y_MD_GB001.stat | 101 + .../new/MD/Berendsen/ff_1l2y/1L2Y_MD_GB002.stat | 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examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD007.cx create mode 100644 examples/unres/new/microcanonical/VTS/ff_gab/fort.2 create mode 100755 examples/unres/new/microcanonical/VTS/ff_gab/start.mat create mode 100755 examples/unres/new/microcanonical/VTS/ff_gab/unres.csh diff --git a/examples/unres/new/1L2Y.pdb b/examples/unres/new/1L2Y.pdb new file mode 100644 index 0000000..3186b8f --- /dev/null +++ b/examples/unres/new/1L2Y.pdb @@ -0,0 +1,11777 @@ +HEADER DE NOVO PROTEIN 25-FEB-02 1L2Y +TITLE NMR STRUCTURE OF TRP-CAGE MINIPROTEIN CONSTRUCT TC5B +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: TC5B; +COMPND 3 CHAIN: A; +COMPND 4 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 SYNTHETIC: YES; +SOURCE 3 OTHER_DETAILS: THE PROTEIN WAS SYNTHESIZED USING STANDARD +SOURCE 4 FMOC SOLID-PHASE SYNTHESIS METHODS ON AN APPLIED +SOURCE 5 BIOSYSTEMS 433A PEPTIDE SYNTHESIZER. +KEYWDS MINIPROTEIN, TWO-STATE FOLDING, TRP-CAGE +EXPDTA NMR, 38 STRUCTURES +AUTHOR J.W.NEIDIGH,R.M.FESINMEYER,N.H.ANDERSEN +REVDAT 1 29-MAY-02 1L2Y 0 +JRNL AUTH J.W.NEIDIGH,R.M.FESINMEYER,N.H.ANDERSEN +JRNL TITL DESIGNING A 20-RESIDUE PROTEIN +JRNL REF NAT.STRUCT.BIOL. V. 9 425 2002 +JRNL REFN ASTM NSBIEW US ISSN 1072-8368 +REMARK 1 +REMARK 2 +REMARK 2 RESOLUTION. NOT APPLICABLE. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : NULL +REMARK 3 AUTHORS : NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: 169 NOE DISTANCE CONSTRAINTS WERE +REMARK 3 EMPLOYED. CNS WAS EMPLOYED FOR S.A., FOLLOWED BY MINIMIZATION +REMARK 3 USING THE SANDER MODULE OF AMBER. +REMARK 4 +REMARK 4 1L2Y COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 28-FEB-2002. +REMARK 100 THE RCSB ID CODE IS RCSB015598. +REMARK 210 +REMARK 210 EXPERIMENTAL DETAILS +REMARK 210 EXPERIMENT TYPE : NMR +REMARK 210 TEMPERATURE (KELVIN) : 282 +REMARK 210 PH : 7 +REMARK 210 IONIC STRENGTH : NULL +REMARK 210 PRESSURE : AMBIENT +REMARK 210 SAMPLE CONTENTS : 1.0-1.8 MM TC5B +REMARK 210 +REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY +REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ +REMARK 210 SPECTROMETER MODEL : DRX +REMARK 210 SPECTROMETER MANUFACTURER : BRUKER +REMARK 210 +REMARK 210 STRUCTURE DETERMINATION. +REMARK 210 SOFTWARE USED : XWINNMR 2.6, FELIX 95, CNS +REMARK 210 1.0, AMBER 6.0 +REMARK 210 METHOD USED : SIMULATED ANNEALING FROM +REMARK 210 RANDOM STRUCTURES FOLLOWED BY +REMARK 210 STEEPEST DESCENT MINIMIZATION +REMARK 210 +REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 +REMARK 210 CONFORMERS, NUMBER SUBMITTED : 38 +REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE +REMARK 210 COVALENT GEOMETRY, STRUCTURES +REMARK 210 WITH THE LEAST RESTRAINT +REMARK 210 VIOLATIONS +REMARK 210 +REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL +REMARK 210 +REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D +REMARK 210 HOMONUCLEAR TECHNIQUES. +REMARK 215 +REMARK 215 NMR STUDY +REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION +REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT +REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON +REMARK 215 THESE RECORDS ARE MEANINGLESS. +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: TORSION ANGLES +REMARK 500 +REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) +REMARK 500 +REMARK 500 M RES CSSEQI PSI PHI +REMARK 500 5 LEU A 2 -34.83 72.95 +REMARK 500 6 LEU A 2 -33.93 63.45 +REMARK 500 13 LEU A 2 -33.72 66.32 +REMARK 500 20 LEU A 2 -32.96 68.39 +REMARK 500 23 LEU A 2 -47.12 63.92 +REMARK 500 29 LEU A 2 -42.02 66.43 +REMARK 900 +REMARK 900 RELATED ENTRIES +REMARK 900 RELATED ID: 5292 RELATED DB: BMRB +REMARK 900 BMRB 5292 IS CHEMICAL SHIFTS FOR TC5B IN BUFFER AND BUFFER +REMARK 900 CONTAINING 30 VOL-% TFE. +REMARK 900 RELATED ID: 1JRJ RELATED DB: PDB +REMARK 900 1JRJ IS AN ANALAGOUS C-TERMINAL STRUCTURE. +SEQRES 1 A 20 ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER +SEQRES 2 A 20 SER GLY ARG PRO PRO PRO SER +HELIX 1 1 ASN A 1 ASP A 9 1 9 +HELIX 2 2 GLY A 10 GLY A 15 5 6 +CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 1.000000 0.000000 0.000000 0.00000 +SCALE2 0.000000 1.000000 0.000000 0.00000 +SCALE3 0.000000 0.000000 1.000000 0.00000 +MODEL 1 +ATOM 1 N ASN A 1 -8.901 4.127 -0.555 0.00 0.00 N +ATOM 2 CA ASN A 1 -8.608 3.135 -1.618 0.00 0.00 C +ATOM 3 C ASN A 1 -7.117 2.964 -1.897 0.00 0.00 C +ATOM 4 O ASN A 1 -6.634 1.849 -1.758 0.00 0.00 O +ATOM 5 CB ASN A 1 -9.437 3.396 -2.889 0.00 0.00 C +ATOM 6 CG ASN A 1 -10.915 3.130 -2.611 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -11.269 2.700 -1.524 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -11.806 3.406 -3.543 0.00 0.00 N +ATOM 9 1H ASN A 1 -8.330 3.957 0.261 0.00 0.00 H +ATOM 10 2H ASN A 1 -8.740 5.068 -0.889 0.00 0.00 H +ATOM 11 3H ASN A 1 -9.877 4.041 -0.293 0.00 0.00 H +ATOM 12 HA ASN A 1 -8.930 2.162 -1.239 0.00 0.00 H +ATOM 13 1HB ASN A 1 -9.310 4.417 -3.193 0.00 0.00 H +ATOM 14 2HB ASN A 1 -9.108 2.719 -3.679 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -11.572 3.791 -4.444 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -12.757 3.183 -3.294 0.00 0.00 H +ATOM 17 N LEU A 2 -6.379 4.031 -2.228 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.923 4.002 -2.452 0.00 0.00 C +ATOM 19 C LEU A 2 -4.136 3.187 -1.404 0.00 0.00 C +ATOM 20 O LEU A 2 -3.391 2.274 -1.760 0.00 0.00 O +ATOM 21 CB LEU A 2 -4.411 5.450 -2.619 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.795 6.450 -1.495 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -3.612 6.803 -0.599 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -5.351 7.748 -2.084 0.00 0.00 C +ATOM 25 H LEU A 2 -6.821 4.923 -2.394 0.00 0.00 H +ATOM 26 HA LEU A 2 -4.750 3.494 -3.403 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.340 5.414 -2.672 0.00 0.00 H +ATOM 28 2HB LEU A 2 -4.813 5.817 -3.564 0.00 0.00 H +ATOM 29 HG LEU A 2 -5.568 6.022 -0.858 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -3.207 5.905 -0.146 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -2.841 7.304 -1.183 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -3.929 7.477 0.197 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -4.607 8.209 -2.736 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -6.255 7.544 -2.657 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -5.592 8.445 -1.281 0.00 0.00 H +ATOM 36 N TYR A 3 -4.354 3.455 -0.111 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.690 2.738 0.981 0.00 0.00 C +ATOM 38 C TYR A 3 -4.102 1.256 1.074 0.00 0.00 C +ATOM 39 O TYR A 3 -3.291 0.409 1.442 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.964 3.472 2.302 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.824 3.339 3.290 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.820 4.326 3.332 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.746 2.217 4.138 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.725 4.185 4.205 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.657 2.076 5.018 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.639 3.053 5.043 0.00 0.00 C +ATOM 47 OH TYR A 3 0.433 2.881 5.861 0.00 0.00 O +ATOM 48 H TYR A 3 -4.934 4.245 0.120 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.615 2.768 0.796 0.00 0.00 H +ATOM 50 1HB TYR A 3 -4.117 4.513 2.091 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.886 3.096 2.750 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.877 5.200 2.695 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.513 1.456 4.101 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.033 4.952 4.233 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.576 1.221 5.669 0.00 0.00 H +ATOM 56 HH TYR A 3 1.187 3.395 5.567 0.00 0.00 H +ATOM 57 N ILE A 4 -5.342 0.925 0.689 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.857 -0.449 0.613 0.00 0.00 C +ATOM 59 C ILE A 4 -5.089 -1.221 -0.470 0.00 0.00 C +ATOM 60 O ILE A 4 -4.621 -2.334 -0.226 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.386 -0.466 0.343 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.197 0.540 1.197 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.959 -1.884 0.501 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.019 0.412 2.715 0.00 0.00 C +ATOM 65 H ILE A 4 -5.906 1.656 0.283 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.670 -0.941 1.568 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.554 -0.192 -0.697 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -7.900 1.531 0.912 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -9.257 0.424 0.964 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.509 -2.555 -0.232 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.759 -2.271 1.501 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.036 -1.871 0.332 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -8.306 -0.585 3.049 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -6.983 0.606 2.995 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -8.656 1.144 3.213 0.00 0.00 H +ATOM 76 N GLN A 5 -4.907 -0.601 -1.645 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.122 -1.167 -2.743 0.00 0.00 C +ATOM 78 C GLN A 5 -2.629 -1.321 -2.390 0.00 0.00 C +ATOM 79 O GLN A 5 -1.986 -2.240 -2.884 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.292 -0.313 -4.013 0.00 0.00 C +ATOM 81 CG GLN A 5 -4.244 -1.171 -5.290 0.00 0.00 C +ATOM 82 CD GLN A 5 -5.576 -1.860 -5.585 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -5.769 -3.044 -5.335 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -6.532 -1.146 -6.152 0.00 0.00 N +ATOM 85 H GLN A 5 -5.327 0.318 -1.763 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.517 -2.162 -2.940 0.00 0.00 H +ATOM 87 1HB GLN A 5 -5.238 0.191 -3.969 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.492 0.429 -4.053 0.00 0.00 H +ATOM 89 1HG GLN A 5 -3.993 -0.539 -6.120 0.00 0.00 H +ATOM 90 2HG GLN A 5 -3.458 -1.923 -5.205 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -6.389 -0.184 -6.408 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -7.392 -1.635 -6.335 0.00 0.00 H +ATOM 93 N TRP A 6 -2.074 -0.459 -1.528 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.716 -0.631 -0.993 0.00 0.00 C +ATOM 95 C TRP A 6 -0.631 -1.766 0.044 0.00 0.00 C +ATOM 96 O TRP A 6 0.295 -2.579 -0.004 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.221 0.703 -0.417 0.00 0.00 C +ATOM 98 CG TRP A 6 1.148 0.652 0.194 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.319 0.664 -0.482 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.508 0.564 1.606 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.371 0.560 0.411 0.00 0.00 N +ATOM 102 CE2 TRP A 6 2.928 0.515 1.710 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.779 0.524 2.812 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.599 0.445 2.938 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.439 0.433 4.053 0.00 0.00 C +ATOM 106 CH2 TRP A 6 2.842 0.407 4.120 0.00 0.00 C +ATOM 107 H TRP A 6 -2.624 0.343 -1.242 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.052 -0.908 -1.813 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.206 1.425 -1.211 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.921 1.044 0.344 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.412 0.733 -1.558 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.360 0.536 0.156 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.299 0.571 2.773 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.679 0.418 2.961 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 0.862 0.400 4.966 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.334 0.360 5.081 0.00 0.00 H +ATOM 117 N LEU A 7 -1.600 -1.860 0.967 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.641 -2.932 1.963 0.00 0.00 C +ATOM 119 C LEU A 7 -1.847 -4.319 1.342 0.00 0.00 C +ATOM 120 O LEU A 7 -1.144 -5.248 1.742 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.710 -2.645 3.033 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.301 -1.579 4.069 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.475 -1.323 5.018 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.093 -2.007 4.914 0.00 0.00 C +ATOM 125 H LEU A 7 -2.316 -1.137 0.994 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.666 -2.978 2.445 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.600 -2.308 2.537 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.921 -3.571 3.572 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.061 -0.649 3.560 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.343 -0.992 4.449 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.725 -2.237 5.560 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.211 -0.549 5.739 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.270 -2.989 5.354 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.195 -2.045 4.300 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.922 -1.286 5.712 0.00 0.00 H +ATOM 136 N LYS A 8 -2.753 -4.481 0.360 0.00 0.00 N +ATOM 137 CA LYS A 8 -3.024 -5.791 -0.269 0.00 0.00 C +ATOM 138 C LYS A 8 -1.796 -6.427 -0.937 0.00 0.00 C +ATOM 139 O LYS A 8 -1.719 -7.648 -1.030 0.00 0.00 O +ATOM 140 CB LYS A 8 -4.224 -5.697 -1.232 0.00 0.00 C +ATOM 141 CG LYS A 8 -3.930 -5.009 -2.577 0.00 0.00 C +ATOM 142 CD LYS A 8 -3.682 -5.986 -3.736 0.00 0.00 C +ATOM 143 CE LYS A 8 -3.494 -5.199 -5.039 0.00 0.00 C +ATOM 144 NZ LYS A 8 -4.563 -5.483 -6.023 0.00 0.00 N +ATOM 145 H LYS A 8 -3.321 -3.675 0.097 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.309 -6.478 0.529 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.565 -6.694 -1.436 0.00 0.00 H +ATOM 148 2HB LYS A 8 -5.019 -5.143 -0.731 0.00 0.00 H +ATOM 149 1HG LYS A 8 -4.769 -4.390 -2.830 0.00 0.00 H +ATOM 150 2HG LYS A 8 -3.062 -4.368 -2.469 0.00 0.00 H +ATOM 151 1HD LYS A 8 -2.799 -6.562 -3.536 0.00 0.00 H +ATOM 152 2HD LYS A 8 -4.524 -6.674 -3.818 0.00 0.00 H +ATOM 153 1HE LYS A 8 -3.502 -4.150 -4.813 0.00 0.00 H +ATOM 154 2HE LYS A 8 -2.511 -5.439 -5.457 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -4.621 -6.474 -6.211 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -5.442 -5.124 -5.657 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -4.382 -4.983 -6.881 0.00 0.00 H +ATOM 158 N ASP A 9 -0.828 -5.607 -1.355 0.00 0.00 N +ATOM 159 CA ASP A 9 0.466 -6.016 -1.905 0.00 0.00 C +ATOM 160 C ASP A 9 1.481 -6.464 -0.832 0.00 0.00 C +ATOM 161 O ASP A 9 2.545 -6.971 -1.194 0.00 0.00 O +ATOM 162 CB ASP A 9 1.033 -4.839 -2.724 0.00 0.00 C +ATOM 163 CG ASP A 9 0.672 -4.906 -4.210 0.00 0.00 C +ATOM 164 OD1 ASP A 9 -0.532 -5.051 -4.522 0.00 0.00 O +ATOM 165 OD2 ASP A 9 1.627 -4.815 -5.017 0.00 0.00 O +ATOM 166 H ASP A 9 -1.010 -4.616 -1.291 0.00 0.00 H +ATOM 167 HA ASP A 9 0.319 -6.867 -2.574 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.644 -3.924 -2.320 0.00 0.00 H +ATOM 169 2HB ASP A 9 2.116 -4.837 -2.650 0.00 0.00 H +ATOM 170 N GLY A 10 1.185 -6.278 0.464 0.00 0.00 N +ATOM 171 CA GLY A 10 2.060 -6.618 1.593 0.00 0.00 C +ATOM 172 C GLY A 10 2.628 -5.412 2.353 0.00 0.00 C +ATOM 173 O GLY A 10 3.496 -5.594 3.208 0.00 0.00 O +ATOM 174 H GLY A 10 0.265 -5.908 0.693 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.486 -7.214 2.304 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.897 -7.228 1.252 0.00 0.00 H +ATOM 177 N GLY A 11 2.172 -4.187 2.055 0.00 0.00 N +ATOM 178 CA GLY A 11 2.626 -2.967 2.723 0.00 0.00 C +ATOM 179 C GLY A 11 4.157 -2.802 2.654 0.00 0.00 C +ATOM 180 O GLY A 11 4.710 -2.829 1.551 0.00 0.00 O +ATOM 181 H GLY A 11 1.481 -4.089 1.319 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.164 -2.109 2.237 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.280 -2.997 3.753 0.00 0.00 H +ATOM 184 N PRO A 12 4.871 -2.651 3.794 0.00 0.00 N +ATOM 185 CA PRO A 12 6.333 -2.533 3.806 0.00 0.00 C +ATOM 186 C PRO A 12 7.058 -3.729 3.165 0.00 0.00 C +ATOM 187 O PRO A 12 8.139 -3.562 2.601 0.00 0.00 O +ATOM 188 CB PRO A 12 6.740 -2.387 5.279 0.00 0.00 C +ATOM 189 CG PRO A 12 5.460 -1.952 5.987 0.00 0.00 C +ATOM 190 CD PRO A 12 4.362 -2.615 5.160 0.00 0.00 C +ATOM 191 HA PRO A 12 6.611 -1.626 3.267 0.00 0.00 H +ATOM 192 1HB PRO A 12 7.091 -3.323 5.670 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.531 -1.647 5.403 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.443 -2.302 7.001 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.358 -0.867 5.929 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.173 -3.609 5.516 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.440 -2.042 5.246 0.00 0.00 H +ATOM 198 N SER A 13 6.463 -4.929 3.205 0.00 0.00 N +ATOM 199 CA SER A 13 7.049 -6.179 2.704 0.00 0.00 C +ATOM 200 C SER A 13 6.897 -6.369 1.185 0.00 0.00 C +ATOM 201 O SER A 13 7.025 -7.488 0.697 0.00 0.00 O +ATOM 202 CB SER A 13 6.458 -7.371 3.472 0.00 0.00 C +ATOM 203 OG SER A 13 6.763 -7.264 4.850 0.00 0.00 O +ATOM 204 H SER A 13 5.535 -4.999 3.613 0.00 0.00 H +ATOM 205 HA SER A 13 8.121 -6.159 2.903 0.00 0.00 H +ATOM 206 1HB SER A 13 5.393 -7.382 3.344 0.00 0.00 H +ATOM 207 2HB SER A 13 6.880 -8.302 3.093 0.00 0.00 H +ATOM 208 HG SER A 13 7.707 -7.394 4.970 0.00 0.00 H +ATOM 209 N SER A 14 6.637 -5.290 0.434 0.00 0.00 N +ATOM 210 CA SER A 14 6.389 -5.315 -1.015 0.00 0.00 C +ATOM 211 C SER A 14 7.332 -4.405 -1.823 0.00 0.00 C +ATOM 212 O SER A 14 7.082 -4.123 -2.993 0.00 0.00 O +ATOM 213 CB SER A 14 4.914 -4.993 -1.265 0.00 0.00 C +ATOM 214 OG SER A 14 4.431 -5.743 -2.358 0.00 0.00 O +ATOM 215 H SER A 14 6.509 -4.415 0.930 0.00 0.00 H +ATOM 216 HA SER A 14 6.562 -6.329 -1.378 0.00 0.00 H +ATOM 217 1HB SER A 14 4.344 -5.236 -0.389 0.00 0.00 H +ATOM 218 2HB SER A 14 4.778 -3.934 -1.457 0.00 0.00 H +ATOM 219 HG SER A 14 3.714 -6.324 -1.987 0.00 0.00 H +ATOM 220 N GLY A 15 8.419 -3.920 -1.202 0.00 0.00 N +ATOM 221 CA GLY A 15 9.451 -3.116 -1.870 0.00 0.00 C +ATOM 222 C GLY A 15 8.984 -1.725 -2.316 0.00 0.00 C +ATOM 223 O GLY A 15 9.539 -1.177 -3.267 0.00 0.00 O +ATOM 224 H GLY A 15 8.573 -4.210 -0.246 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.297 -2.987 -1.194 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.805 -3.652 -2.752 0.00 0.00 H +ATOM 227 N ARG A 16 7.956 -1.164 -1.660 0.00 0.00 N +ATOM 228 CA ARG A 16 7.289 0.084 -2.054 0.00 0.00 C +ATOM 229 C ARG A 16 6.855 0.916 -0.829 0.00 0.00 C +ATOM 230 O ARG A 16 6.222 0.366 0.076 0.00 0.00 O +ATOM 231 CB ARG A 16 6.110 -0.243 -2.994 0.00 0.00 C +ATOM 232 CG ARG A 16 5.046 -1.171 -2.378 0.00 0.00 C +ATOM 233 CD ARG A 16 3.923 -1.592 -3.338 0.00 0.00 C +ATOM 234 NE ARG A 16 4.251 -2.811 -4.100 0.00 0.00 N +ATOM 235 CZ ARG A 16 4.859 -2.914 -5.274 0.00 0.00 C +ATOM 236 NH1 ARG A 16 5.289 -1.864 -5.937 0.00 0.00 N +ATOM 237 NH2 ARG A 16 5.035 -4.095 -5.809 0.00 0.00 N +ATOM 238 H ARG A 16 7.579 -1.676 -0.874 0.00 0.00 H +ATOM 239 HA ARG A 16 8.009 0.663 -2.630 0.00 0.00 H +ATOM 240 1HB ARG A 16 5.634 0.678 -3.269 0.00 0.00 H +ATOM 241 2HB ARG A 16 6.524 -0.720 -3.880 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.538 -2.059 -2.031 0.00 0.00 H +ATOM 243 2HG ARG A 16 4.579 -0.652 -1.549 0.00 0.00 H +ATOM 244 1HD ARG A 16 3.033 -1.774 -2.766 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.669 -0.765 -4.003 0.00 0.00 H +ATOM 246 HE ARG A 16 3.963 -3.694 -3.698 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 5.150 -0.962 -5.521 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 5.761 -1.962 -6.815 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 4.649 -4.894 -5.327 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 5.508 -4.205 -6.684 0.00 0.00 H +ATOM 251 N PRO A 17 7.156 2.230 -0.780 0.00 0.00 N +ATOM 252 CA PRO A 17 6.782 3.088 0.345 0.00 0.00 C +ATOM 253 C PRO A 17 5.261 3.331 0.395 0.00 0.00 C +ATOM 254 O PRO A 17 4.586 3.165 -0.624 0.00 0.00 O +ATOM 255 CB PRO A 17 7.554 4.394 0.119 0.00 0.00 C +ATOM 256 CG PRO A 17 7.677 4.474 -1.401 0.00 0.00 C +ATOM 257 CD PRO A 17 7.820 3.010 -1.816 0.00 0.00 C +ATOM 258 HA PRO A 17 7.107 2.628 1.279 0.00 0.00 H +ATOM 259 1HB PRO A 17 7.009 5.234 0.505 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.548 4.308 0.561 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.800 4.914 -1.836 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.540 5.066 -1.707 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.349 2.844 -2.766 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.876 2.739 -1.855 0.00 0.00 H +ATOM 265 N PRO A 18 4.710 3.739 1.555 0.00 0.00 N +ATOM 266 CA PRO A 18 3.287 4.031 1.686 0.00 0.00 C +ATOM 267 C PRO A 18 2.901 5.305 0.913 0.00 0.00 C +ATOM 268 O PRO A 18 3.684 6.256 0.871 0.00 0.00 O +ATOM 269 CB PRO A 18 3.035 4.190 3.187 0.00 0.00 C +ATOM 270 CG PRO A 18 4.385 4.655 3.729 0.00 0.00 C +ATOM 271 CD PRO A 18 5.393 3.949 2.823 0.00 0.00 C +ATOM 272 HA PRO A 18 2.719 3.181 1.316 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.274 4.924 3.372 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.781 3.223 3.618 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.482 5.721 3.654 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.518 4.377 4.775 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.262 4.562 2.682 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.662 2.983 3.253 0.00 0.00 H +ATOM 279 N PRO A 19 1.688 5.360 0.336 0.00 0.00 N +ATOM 280 CA PRO A 19 1.185 6.543 -0.353 0.00 0.00 C +ATOM 281 C PRO A 19 0.715 7.607 0.655 0.00 0.00 C +ATOM 282 O PRO A 19 -0.124 7.324 1.513 0.00 0.00 O +ATOM 283 CB PRO A 19 0.048 6.014 -1.229 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.519 4.852 -0.412 0.00 0.00 C +ATOM 285 CD PRO A 19 0.716 4.275 0.272 0.00 0.00 C +ATOM 286 HA PRO A 19 1.961 6.966 -0.991 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.697 6.770 -1.389 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.463 5.630 -2.162 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.232 5.201 0.310 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.019 4.114 -1.041 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.470 3.937 1.260 0.00 0.00 H +ATOM 292 2HD PRO A 19 1.121 3.461 -0.329 0.00 0.00 H +ATOM 293 N SER A 20 1.271 8.822 0.549 0.00 0.00 N +ATOM 294 CA SER A 20 0.852 10.027 1.285 0.00 0.00 C +ATOM 295 C SER A 20 -0.406 10.657 0.683 0.00 0.00 C +ATOM 296 O SER A 20 -0.387 10.916 -0.540 0.00 0.00 O +ATOM 297 CB SER A 20 1.972 11.071 1.284 0.00 0.00 C +ATOM 298 OG SER A 20 3.120 10.541 1.911 0.00 0.00 O +ATOM 299 OXT SER A 20 -1.341 10.903 1.473 0.00 0.00 O +ATOM 300 H SER A 20 1.969 8.961 -0.165 0.00 0.00 H +ATOM 301 HA SER A 20 0.601 9.760 2.310 0.00 0.00 H +ATOM 302 1HB SER A 20 2.210 11.338 0.272 0.00 0.00 H +ATOM 303 2HB SER A 20 1.636 11.959 1.824 0.00 0.00 H +ATOM 304 HG SER A 20 2.831 10.040 2.676 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 2 +ATOM 1 N ASN A 1 -6.919 6.901 0.917 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.682 6.025 -0.010 0.00 0.00 C +ATOM 3 C ASN A 1 -6.840 4.889 -0.589 0.00 0.00 C +ATOM 4 O ASN A 1 -7.106 3.741 -0.253 0.00 0.00 O +ATOM 5 CB ASN A 1 -8.428 6.847 -1.072 0.00 0.00 C +ATOM 6 CG ASN A 1 -9.504 7.659 -0.362 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -9.180 8.568 0.382 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -10.768 7.290 -0.468 0.00 0.00 N +ATOM 9 1H ASN A 1 -6.513 6.358 1.667 0.00 0.00 H +ATOM 10 2H ASN A 1 -6.191 7.398 0.422 0.00 0.00 H +ATOM 11 3H ASN A 1 -7.553 7.592 1.308 0.00 0.00 H +ATOM 12 HA ASN A 1 -8.451 5.523 0.581 0.00 0.00 H +ATOM 13 1HB ASN A 1 -7.743 7.506 -1.571 0.00 0.00 H +ATOM 14 2HB ASN A 1 -8.886 6.189 -1.811 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -11.078 6.519 -1.037 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -11.417 7.848 0.064 0.00 0.00 H +ATOM 17 N LEU A 2 -5.819 5.175 -1.412 0.00 0.00 N +ATOM 18 CA LEU A 2 -5.020 4.162 -2.130 0.00 0.00 C +ATOM 19 C LEU A 2 -4.244 3.179 -1.224 0.00 0.00 C +ATOM 20 O LEU A 2 -3.761 2.148 -1.693 0.00 0.00 O +ATOM 21 CB LEU A 2 -4.073 4.863 -3.128 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.831 5.608 -4.250 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -5.010 7.109 -3.963 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -4.110 5.465 -5.592 0.00 0.00 C +ATOM 25 H LEU A 2 -5.631 6.133 -1.665 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.709 3.545 -2.710 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.472 5.572 -2.591 0.00 0.00 H +ATOM 28 2HB LEU A 2 -3.451 4.089 -3.583 0.00 0.00 H +ATOM 29 HG LEU A 2 -5.820 5.160 -4.359 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -5.173 7.303 -2.907 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -4.124 7.663 -4.273 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -5.867 7.480 -4.526 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -3.114 5.904 -5.535 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -4.023 4.410 -5.855 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -4.683 5.969 -6.371 0.00 0.00 H +ATOM 36 N TYR A 3 -4.181 3.456 0.082 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.537 2.636 1.105 0.00 0.00 C +ATOM 38 C TYR A 3 -4.038 1.181 1.139 0.00 0.00 C +ATOM 39 O TYR A 3 -3.259 0.273 1.413 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.727 3.313 2.471 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.520 3.154 3.365 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.514 4.139 3.357 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.382 2.007 4.169 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.365 3.977 4.149 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.233 1.840 4.963 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.218 2.820 4.947 0.00 0.00 C +ATOM 47 OH TYR A 3 0.909 2.639 5.687 0.00 0.00 O +ATOM 48 H TYR A 3 -4.618 4.309 0.378 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.470 2.610 0.881 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.905 4.360 2.315 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.610 2.907 2.968 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.614 5.025 2.743 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.154 1.253 4.165 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.390 4.746 4.148 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.110 0.964 5.579 0.00 0.00 H +ATOM 56 HH TYR A 3 1.602 3.248 5.433 0.00 0.00 H +ATOM 57 N ILE A 4 -5.316 0.947 0.804 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.914 -0.393 0.686 0.00 0.00 C +ATOM 59 C ILE A 4 -5.157 -1.200 -0.382 0.00 0.00 C +ATOM 60 O ILE A 4 -4.755 -2.338 -0.140 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.421 -0.283 0.330 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.214 0.632 1.300 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -8.099 -1.670 0.270 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -9.489 1.191 0.662 0.00 0.00 C +ATOM 65 H ILE A 4 -5.889 1.753 0.580 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.814 -0.911 1.639 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.477 0.157 -0.667 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -8.484 0.062 2.168 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.616 1.489 1.603 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.421 -2.428 -0.112 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -8.432 -1.979 1.263 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -8.967 -1.620 -0.389 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -9.235 1.742 -0.245 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -10.180 0.385 0.416 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.973 1.875 1.360 0.00 0.00 H +ATOM 76 N GLN A 5 -4.948 -0.605 -1.564 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.253 -1.225 -2.692 0.00 0.00 C +ATOM 78 C GLN A 5 -2.763 -1.444 -2.393 0.00 0.00 C +ATOM 79 O GLN A 5 -2.186 -2.435 -2.832 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.443 -0.345 -3.944 0.00 0.00 C +ATOM 81 CG GLN A 5 -4.608 -1.157 -5.242 0.00 0.00 C +ATOM 82 CD GLN A 5 -5.950 -0.859 -5.909 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -6.138 0.164 -6.544 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -6.941 -1.718 -5.770 0.00 0.00 N +ATOM 85 H GLN A 5 -5.217 0.365 -1.657 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.707 -2.201 -2.864 0.00 0.00 H +ATOM 87 1HB GLN A 5 -5.320 0.258 -3.806 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.591 0.328 -4.050 0.00 0.00 H +ATOM 89 1HG GLN A 5 -3.816 -0.901 -5.919 0.00 0.00 H +ATOM 90 2HG GLN A 5 -4.525 -2.228 -5.051 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -6.847 -2.590 -5.280 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -7.781 -1.439 -6.247 0.00 0.00 H +ATOM 93 N TRP A 6 -2.145 -0.549 -1.610 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.791 -0.749 -1.090 0.00 0.00 C +ATOM 95 C TRP A 6 -0.713 -1.909 -0.084 0.00 0.00 C +ATOM 96 O TRP A 6 0.161 -2.766 -0.210 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.266 0.564 -0.501 0.00 0.00 C +ATOM 98 CG TRP A 6 1.149 0.501 -0.014 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.254 0.539 -0.795 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.637 0.388 1.358 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.382 0.433 -0.006 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.062 0.366 1.327 0.00 0.00 C +ATOM 103 CE3 TRP A 6 1.023 0.313 2.627 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.844 0.308 2.487 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.800 0.231 3.799 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.205 0.246 3.733 0.00 0.00 C +ATOM 107 H TRP A 6 -2.669 0.277 -1.341 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.144 -1.024 -1.920 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.327 1.320 -1.260 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.903 0.868 0.329 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.260 0.636 -1.868 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.347 0.425 -0.348 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.055 0.327 2.692 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.922 0.297 2.403 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.315 0.170 4.763 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.791 0.201 4.639 0.00 0.00 H +ATOM 117 N LEU A 7 -1.646 -1.992 0.877 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.701 -3.105 1.831 0.00 0.00 C +ATOM 119 C LEU A 7 -1.917 -4.465 1.152 0.00 0.00 C +ATOM 120 O LEU A 7 -1.290 -5.437 1.570 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.777 -2.856 2.905 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.370 -1.808 3.958 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.595 -1.444 4.805 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.255 -2.296 4.897 0.00 0.00 C +ATOM 125 H LEU A 7 -2.325 -1.238 0.964 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.726 -3.167 2.315 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.670 -2.517 2.417 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.988 -3.793 3.422 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.023 -0.911 3.448 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.368 -1.013 4.171 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.990 -2.337 5.292 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.314 -0.721 5.570 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.674 -2.706 5.816 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.651 -3.072 4.431 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.606 -1.459 5.148 0.00 0.00 H +ATOM 136 N LYS A 8 -2.727 -4.538 0.081 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.916 -5.759 -0.732 0.00 0.00 C +ATOM 138 C LYS A 8 -1.597 -6.366 -1.231 0.00 0.00 C +ATOM 139 O LYS A 8 -1.499 -7.582 -1.342 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.803 -5.459 -1.952 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.289 -5.218 -1.653 0.00 0.00 C +ATOM 142 CD LYS A 8 -6.117 -6.512 -1.588 0.00 0.00 C +ATOM 143 CE LYS A 8 -7.591 -6.248 -1.927 0.00 0.00 C +ATOM 144 NZ LYS A 8 -8.242 -5.337 -0.956 0.00 0.00 N +ATOM 145 H LYS A 8 -3.244 -3.695 -0.159 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.390 -6.527 -0.119 0.00 0.00 H +ATOM 147 1HB LYS A 8 -3.417 -4.581 -2.432 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.718 -6.282 -2.665 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.369 -4.715 -0.708 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.682 -4.593 -2.456 0.00 0.00 H +ATOM 151 1HD LYS A 8 -5.718 -7.218 -2.290 0.00 0.00 H +ATOM 152 2HD LYS A 8 -6.028 -6.959 -0.595 0.00 0.00 H +ATOM 153 1HE LYS A 8 -7.646 -5.806 -2.903 0.00 0.00 H +ATOM 154 2HE LYS A 8 -8.119 -7.204 -1.955 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -8.219 -5.741 -0.030 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -7.756 -4.452 -0.934 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -9.207 -5.176 -1.217 0.00 0.00 H +ATOM 158 N ASP A 9 -0.598 -5.528 -1.520 0.00 0.00 N +ATOM 159 CA ASP A 9 0.739 -5.926 -1.971 0.00 0.00 C +ATOM 160 C ASP A 9 1.608 -6.494 -0.823 0.00 0.00 C +ATOM 161 O ASP A 9 2.705 -7.002 -1.069 0.00 0.00 O +ATOM 162 CB ASP A 9 1.387 -4.675 -2.604 0.00 0.00 C +ATOM 163 CG ASP A 9 2.379 -4.929 -3.745 0.00 0.00 C +ATOM 164 OD1 ASP A 9 2.947 -6.037 -3.844 0.00 0.00 O +ATOM 165 OD2 ASP A 9 2.565 -3.967 -4.523 0.00 0.00 O +ATOM 166 H ASP A 9 -0.766 -4.537 -1.399 0.00 0.00 H +ATOM 167 HA ASP A 9 0.643 -6.697 -2.737 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.598 -4.057 -2.988 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.882 -4.089 -1.828 0.00 0.00 H +ATOM 170 N GLY A 10 1.186 -6.365 0.446 0.00 0.00 N +ATOM 171 CA GLY A 10 1.973 -6.740 1.632 0.00 0.00 C +ATOM 172 C GLY A 10 2.532 -5.564 2.451 0.00 0.00 C +ATOM 173 O GLY A 10 3.354 -5.783 3.347 0.00 0.00 O +ATOM 174 H GLY A 10 0.256 -5.985 0.605 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.333 -7.328 2.291 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.812 -7.373 1.342 0.00 0.00 H +ATOM 177 N GLY A 11 2.105 -4.325 2.171 0.00 0.00 N +ATOM 178 CA GLY A 11 2.505 -3.133 2.918 0.00 0.00 C +ATOM 179 C GLY A 11 4.031 -2.908 2.926 0.00 0.00 C +ATOM 180 O GLY A 11 4.638 -2.849 1.855 0.00 0.00 O +ATOM 181 H GLY A 11 1.516 -4.204 1.357 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.038 -2.263 2.459 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.123 -3.226 3.932 0.00 0.00 H +ATOM 184 N PRO A 12 4.693 -2.777 4.097 0.00 0.00 N +ATOM 185 CA PRO A 12 6.148 -2.595 4.163 0.00 0.00 C +ATOM 186 C PRO A 12 6.957 -3.724 3.506 0.00 0.00 C +ATOM 187 O PRO A 12 8.099 -3.504 3.110 0.00 0.00 O +ATOM 188 CB PRO A 12 6.499 -2.497 5.652 0.00 0.00 C +ATOM 189 CG PRO A 12 5.185 -2.111 6.326 0.00 0.00 C +ATOM 190 CD PRO A 12 4.127 -2.769 5.441 0.00 0.00 C +ATOM 191 HA PRO A 12 6.400 -1.655 3.673 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.853 -3.440 6.022 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.273 -1.749 5.829 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.140 -2.494 7.327 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.066 -1.027 6.297 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.932 -3.771 5.772 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.200 -2.199 5.491 0.00 0.00 H +ATOM 198 N SER A 13 6.381 -4.927 3.375 0.00 0.00 N +ATOM 199 CA SER A 13 7.056 -6.106 2.818 0.00 0.00 C +ATOM 200 C SER A 13 7.017 -6.159 1.275 0.00 0.00 C +ATOM 201 O SER A 13 7.448 -7.142 0.680 0.00 0.00 O +ATOM 202 CB SER A 13 6.474 -7.366 3.479 0.00 0.00 C +ATOM 203 OG SER A 13 7.471 -8.354 3.649 0.00 0.00 O +ATOM 204 H SER A 13 5.406 -5.030 3.647 0.00 0.00 H +ATOM 205 HA SER A 13 8.108 -6.044 3.095 0.00 0.00 H +ATOM 206 1HB SER A 13 6.071 -7.105 4.439 0.00 0.00 H +ATOM 207 2HB SER A 13 5.651 -7.761 2.885 0.00 0.00 H +ATOM 208 HG SER A 13 8.161 -8.011 4.225 0.00 0.00 H +ATOM 209 N SER A 14 6.529 -5.095 0.619 0.00 0.00 N +ATOM 210 CA SER A 14 6.302 -5.007 -0.834 0.00 0.00 C +ATOM 211 C SER A 14 7.350 -4.180 -1.591 0.00 0.00 C +ATOM 212 O SER A 14 7.202 -3.947 -2.792 0.00 0.00 O +ATOM 213 CB SER A 14 4.935 -4.369 -1.091 0.00 0.00 C +ATOM 214 OG SER A 14 3.965 -4.957 -0.265 0.00 0.00 O +ATOM 215 H SER A 14 6.105 -4.361 1.178 0.00 0.00 H +ATOM 216 HA SER A 14 6.289 -6.011 -1.260 0.00 0.00 H +ATOM 217 1HB SER A 14 4.989 -3.318 -0.882 0.00 0.00 H +ATOM 218 2HB SER A 14 4.656 -4.489 -2.138 0.00 0.00 H +ATOM 219 HG SER A 14 3.647 -5.806 -0.666 0.00 0.00 H +ATOM 220 N GLY A 15 8.373 -3.654 -0.908 0.00 0.00 N +ATOM 221 CA GLY A 15 9.445 -2.839 -1.497 0.00 0.00 C +ATOM 222 C GLY A 15 9.049 -1.393 -1.840 0.00 0.00 C +ATOM 223 O GLY A 15 9.855 -0.483 -1.659 0.00 0.00 O +ATOM 224 H GLY A 15 8.407 -3.857 0.081 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.287 -2.809 -0.807 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.786 -3.320 -2.417 0.00 0.00 H +ATOM 227 N ARG A 16 7.819 -1.163 -2.323 0.00 0.00 N +ATOM 228 CA ARG A 16 7.267 0.167 -2.623 0.00 0.00 C +ATOM 229 C ARG A 16 6.861 0.912 -1.332 0.00 0.00 C +ATOM 230 O ARG A 16 6.127 0.334 -0.526 0.00 0.00 O +ATOM 231 CB ARG A 16 6.068 -0.003 -3.571 0.00 0.00 C +ATOM 232 CG ARG A 16 5.414 1.333 -3.977 0.00 0.00 C +ATOM 233 CD ARG A 16 4.325 1.183 -5.049 0.00 0.00 C +ATOM 234 NE ARG A 16 3.153 0.425 -4.574 0.00 0.00 N +ATOM 235 CZ ARG A 16 2.950 -0.885 -4.652 0.00 0.00 C +ATOM 236 NH1 ARG A 16 3.781 -1.719 -5.224 0.00 0.00 N +ATOM 237 NH2 ARG A 16 1.882 -1.432 -4.137 0.00 0.00 N +ATOM 238 H ARG A 16 7.253 -1.991 -2.486 0.00 0.00 H +ATOM 239 HA ARG A 16 8.044 0.730 -3.139 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.405 -0.501 -4.460 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.323 -0.632 -3.081 0.00 0.00 H +ATOM 242 1HG ARG A 16 4.972 1.774 -3.104 0.00 0.00 H +ATOM 243 2HG ARG A 16 6.184 1.994 -4.374 0.00 0.00 H +ATOM 244 1HD ARG A 16 4.002 2.161 -5.348 0.00 0.00 H +ATOM 245 2HD ARG A 16 4.750 0.718 -5.940 0.00 0.00 H +ATOM 246 HE ARG A 16 2.420 0.960 -4.143 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 4.628 -1.423 -5.666 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 3.523 -2.718 -5.142 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 1.142 -0.941 -3.681 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 1.880 -2.460 -4.219 0.00 0.00 H +ATOM 251 N PRO A 17 7.251 2.191 -1.139 0.00 0.00 N +ATOM 252 CA PRO A 17 6.871 2.981 0.038 0.00 0.00 C +ATOM 253 C PRO A 17 5.351 3.255 0.119 0.00 0.00 C +ATOM 254 O PRO A 17 4.652 3.132 -0.890 0.00 0.00 O +ATOM 255 CB PRO A 17 7.673 4.286 -0.077 0.00 0.00 C +ATOM 256 CG PRO A 17 7.906 4.435 -1.577 0.00 0.00 C +ATOM 257 CD PRO A 17 8.086 2.989 -2.028 0.00 0.00 C +ATOM 258 HA PRO A 17 7.180 2.447 0.936 0.00 0.00 H +ATOM 259 1HB PRO A 17 7.111 5.116 0.307 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.633 4.169 0.430 0.00 0.00 H +ATOM 261 1HG PRO A 17 7.061 4.889 -2.058 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.783 5.042 -1.795 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.767 2.872 -3.046 0.00 0.00 H +ATOM 264 2HD PRO A 17 9.129 2.692 -1.905 0.00 0.00 H +ATOM 265 N PRO A 18 4.829 3.643 1.300 0.00 0.00 N +ATOM 266 CA PRO A 18 3.403 3.904 1.495 0.00 0.00 C +ATOM 267 C PRO A 18 2.923 5.149 0.722 0.00 0.00 C +ATOM 268 O PRO A 18 3.644 6.147 0.672 0.00 0.00 O +ATOM 269 CB PRO A 18 3.222 4.081 3.006 0.00 0.00 C +ATOM 270 CG PRO A 18 4.595 4.541 3.490 0.00 0.00 C +ATOM 271 CD PRO A 18 5.551 3.810 2.554 0.00 0.00 C +ATOM 272 HA PRO A 18 2.843 3.030 1.174 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.475 4.822 3.217 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.979 3.120 3.459 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.701 5.605 3.396 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.768 4.278 4.535 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.440 4.391 2.399 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.790 2.828 2.968 0.00 0.00 H +ATOM 279 N PRO A 19 1.700 5.129 0.152 0.00 0.00 N +ATOM 280 CA PRO A 19 1.125 6.268 -0.557 0.00 0.00 C +ATOM 281 C PRO A 19 0.575 7.306 0.435 0.00 0.00 C +ATOM 282 O PRO A 19 -0.344 7.009 1.205 0.00 0.00 O +ATOM 283 CB PRO A 19 0.028 5.669 -1.440 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.475 4.478 -0.625 0.00 0.00 C +ATOM 285 CD PRO A 19 0.782 3.998 0.106 0.00 0.00 C +ATOM 286 HA PRO A 19 1.879 6.738 -1.190 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.759 6.379 -1.608 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.474 5.307 -2.369 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.233 4.781 0.071 0.00 0.00 H +ATOM 290 2HG PRO A 19 -0.891 3.701 -1.265 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.533 3.683 1.101 0.00 0.00 H +ATOM 292 2HD PRO A 19 1.245 3.191 -0.461 0.00 0.00 H +ATOM 293 N SER A 20 1.145 8.513 0.410 0.00 0.00 N +ATOM 294 CA SER A 20 0.696 9.699 1.148 0.00 0.00 C +ATOM 295 C SER A 20 -0.231 10.590 0.317 0.00 0.00 C +ATOM 296 O SER A 20 -1.174 11.122 0.943 0.00 0.00 O +ATOM 297 CB SER A 20 1.911 10.475 1.671 0.00 0.00 C +ATOM 298 OG SER A 20 2.908 10.615 0.673 0.00 0.00 O +ATOM 299 OXT SER A 20 -0.010 10.716 -0.908 0.00 0.00 O +ATOM 300 H SER A 20 1.907 8.704 -0.228 0.00 0.00 H +ATOM 301 HA SER A 20 0.105 9.384 2.006 0.00 0.00 H +ATOM 302 1HB SER A 20 1.593 11.450 1.985 0.00 0.00 H +ATOM 303 2HB SER A 20 2.334 9.927 2.515 0.00 0.00 H +ATOM 304 HG SER A 20 3.569 11.243 0.968 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 3 +ATOM 1 N ASN A 1 -6.589 7.754 -0.571 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.389 6.514 -0.405 0.00 0.00 C +ATOM 3 C ASN A 1 -6.780 5.255 -1.052 0.00 0.00 C +ATOM 4 O ASN A 1 -7.487 4.266 -1.200 0.00 0.00 O +ATOM 5 CB ASN A 1 -8.845 6.767 -0.857 0.00 0.00 C +ATOM 6 CG ASN A 1 -9.521 7.797 0.047 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -8.922 8.257 1.009 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -10.737 8.213 -0.242 0.00 0.00 N +ATOM 9 1H ASN A 1 -5.686 7.665 -0.127 0.00 0.00 H +ATOM 10 2H ASN A 1 -6.476 7.977 -1.550 0.00 0.00 H +ATOM 11 3H ASN A 1 -7.086 8.512 -0.117 0.00 0.00 H +ATOM 12 HA ASN A 1 -7.439 6.298 0.664 0.00 0.00 H +ATOM 13 1HB ASN A 1 -8.842 7.132 -1.866 0.00 0.00 H +ATOM 14 2HB ASN A 1 -9.424 5.843 -0.797 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -11.261 7.891 -1.039 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -11.125 8.874 0.414 0.00 0.00 H +ATOM 17 N LEU A 2 -5.480 5.231 -1.392 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.832 4.056 -2.001 0.00 0.00 C +ATOM 19 C LEU A 2 -4.184 3.091 -0.988 0.00 0.00 C +ATOM 20 O LEU A 2 -3.640 2.061 -1.389 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.822 4.536 -3.062 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.511 4.943 -4.385 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -4.400 6.448 -4.640 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -3.900 4.181 -5.563 0.00 0.00 C +ATOM 25 H LEU A 2 -4.873 6.022 -1.250 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.585 3.455 -2.516 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.291 5.384 -2.674 0.00 0.00 H +ATOM 28 2HB LEU A 2 -3.120 3.726 -3.266 0.00 0.00 H +ATOM 29 HG LEU A 2 -5.571 4.692 -4.345 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -4.890 6.998 -3.839 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -3.352 6.744 -4.701 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -4.890 6.694 -5.582 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -2.824 4.351 -5.605 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -4.093 3.114 -5.443 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -4.353 4.513 -6.498 0.00 0.00 H +ATOM 36 N TYR A 3 -4.252 3.387 0.316 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.584 2.609 1.367 0.00 0.00 C +ATOM 38 C TYR A 3 -4.003 1.131 1.375 0.00 0.00 C +ATOM 39 O TYR A 3 -3.167 0.257 1.584 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.828 3.261 2.737 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.625 3.147 3.649 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.668 4.180 3.663 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.431 2.000 4.441 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.512 4.070 4.456 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.274 1.880 5.234 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.306 2.910 5.235 0.00 0.00 C +ATOM 47 OH TYR A 3 0.828 2.769 5.969 0.00 0.00 O +ATOM 48 H TYR A 3 -4.725 4.233 0.586 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.512 2.640 1.167 0.00 0.00 H +ATOM 50 1HB TYR A 3 -4.053 4.300 2.590 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.698 2.806 3.217 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.819 5.061 3.058 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.165 1.208 4.426 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.213 4.873 4.463 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.103 1.003 5.839 0.00 0.00 H +ATOM 56 HH TYR A 3 1.448 3.481 5.798 0.00 0.00 H +ATOM 57 N ILE A 4 -5.279 0.849 1.085 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.832 -0.507 0.951 0.00 0.00 C +ATOM 59 C ILE A 4 -5.162 -1.250 -0.218 0.00 0.00 C +ATOM 60 O ILE A 4 -4.774 -2.406 -0.080 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.364 -0.433 0.749 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.090 0.338 1.884 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.975 -1.842 0.631 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -9.163 1.282 1.326 0.00 0.00 C +ATOM 65 H ILE A 4 -5.896 1.633 0.934 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.625 -1.065 1.865 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.545 0.087 -0.194 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -8.556 -0.369 2.543 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.392 0.938 2.466 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.611 -2.347 -0.263 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.710 -2.438 1.506 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.061 -1.773 0.565 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -8.695 2.037 0.690 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.891 0.720 0.741 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.673 1.781 2.148 0.00 0.00 H +ATOM 76 N GLN A 5 -5.009 -0.575 -1.365 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.335 -1.103 -2.553 0.00 0.00 C +ATOM 78 C GLN A 5 -2.863 -1.419 -2.249 0.00 0.00 C +ATOM 79 O GLN A 5 -2.395 -2.511 -2.553 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.497 -0.107 -3.724 0.00 0.00 C +ATOM 81 CG GLN A 5 -4.929 -0.785 -5.036 0.00 0.00 C +ATOM 82 CD GLN A 5 -3.943 -1.843 -5.517 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -4.193 -3.032 -5.373 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -2.824 -1.457 -6.094 0.00 0.00 N +ATOM 85 H GLN A 5 -5.260 0.403 -1.368 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.818 -2.043 -2.816 0.00 0.00 H +ATOM 87 1HB GLN A 5 -5.239 0.620 -3.454 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.566 0.435 -3.888 0.00 0.00 H +ATOM 89 1HG GLN A 5 -5.882 -1.252 -4.881 0.00 0.00 H +ATOM 90 2HG GLN A 5 -5.049 -0.026 -5.809 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -2.586 -0.491 -6.238 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -2.170 -2.206 -6.277 0.00 0.00 H +ATOM 93 N TRP A 6 -2.154 -0.497 -1.588 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.771 -0.717 -1.152 0.00 0.00 C +ATOM 95 C TRP A 6 -0.632 -1.844 -0.111 0.00 0.00 C +ATOM 96 O TRP A 6 0.256 -2.687 -0.229 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.212 0.604 -0.620 0.00 0.00 C +ATOM 98 CG TRP A 6 1.197 0.514 -0.129 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.296 0.452 -0.915 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.679 0.425 1.247 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.420 0.332 -0.121 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.101 0.324 1.215 0.00 0.00 C +ATOM 103 CE3 TRP A 6 1.066 0.422 2.519 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.882 0.249 2.375 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.839 0.334 3.694 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.243 0.260 3.625 0.00 0.00 C +ATOM 107 H TRP A 6 -2.607 0.391 -1.386 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.178 -1.016 -2.020 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.248 1.329 -1.411 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.841 0.958 0.197 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.289 0.483 -1.998 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.387 0.296 -0.451 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.010 0.498 2.586 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.957 0.179 2.290 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.352 0.341 4.659 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.829 0.212 4.531 0.00 0.00 H +ATOM 117 N LEU A 7 -1.520 -1.904 0.893 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.537 -3.007 1.858 0.00 0.00 C +ATOM 119 C LEU A 7 -1.844 -4.359 1.198 0.00 0.00 C +ATOM 120 O LEU A 7 -1.228 -5.350 1.586 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.520 -2.723 3.008 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.010 -1.728 4.070 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.122 -1.497 5.096 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -0.775 -2.236 4.826 0.00 0.00 C +ATOM 125 H LEU A 7 -2.201 -1.155 0.992 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.534 -3.107 2.271 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.422 -2.325 2.584 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.740 -3.665 3.514 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.763 -0.780 3.597 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.006 -1.098 4.599 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.380 -2.437 5.585 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -2.791 -0.787 5.854 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -0.973 -3.222 5.249 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 0.080 -2.296 4.155 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.521 -1.546 5.630 0.00 0.00 H +ATOM 136 N LYS A 8 -2.716 -4.413 0.176 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.930 -5.631 -0.629 0.00 0.00 C +ATOM 138 C LYS A 8 -1.639 -6.169 -1.261 0.00 0.00 C +ATOM 139 O LYS A 8 -1.492 -7.384 -1.349 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.989 -5.413 -1.725 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.424 -5.638 -1.230 0.00 0.00 C +ATOM 142 CD LYS A 8 -6.411 -5.713 -2.404 0.00 0.00 C +ATOM 143 CE LYS A 8 -6.685 -4.341 -3.038 0.00 0.00 C +ATOM 144 NZ LYS A 8 -6.352 -4.311 -4.482 0.00 0.00 N +ATOM 145 H LYS A 8 -3.241 -3.572 -0.051 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.274 -6.422 0.036 0.00 0.00 H +ATOM 147 1HB LYS A 8 -3.906 -4.405 -2.084 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.797 -6.130 -2.525 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.464 -6.558 -0.680 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.719 -4.846 -0.542 0.00 0.00 H +ATOM 151 1HD LYS A 8 -6.003 -6.362 -3.154 0.00 0.00 H +ATOM 152 2HD LYS A 8 -7.356 -6.108 -2.033 0.00 0.00 H +ATOM 153 1HE LYS A 8 -7.726 -4.108 -2.919 0.00 0.00 H +ATOM 154 2HE LYS A 8 -6.117 -3.577 -2.500 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -5.352 -4.135 -4.636 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -6.602 -5.176 -4.938 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -6.827 -3.549 -4.942 0.00 0.00 H +ATOM 158 N ASP A 9 -0.694 -5.301 -1.644 0.00 0.00 N +ATOM 159 CA ASP A 9 0.627 -5.715 -2.141 0.00 0.00 C +ATOM 160 C ASP A 9 1.545 -6.280 -1.027 0.00 0.00 C +ATOM 161 O ASP A 9 2.653 -6.733 -1.322 0.00 0.00 O +ATOM 162 CB ASP A 9 1.362 -4.545 -2.833 0.00 0.00 C +ATOM 163 CG ASP A 9 0.631 -3.826 -3.974 0.00 0.00 C +ATOM 164 OD1 ASP A 9 0.959 -2.631 -4.185 0.00 0.00 O +ATOM 165 OD2 ASP A 9 -0.157 -4.486 -4.688 0.00 0.00 O +ATOM 166 H ASP A 9 -0.905 -4.313 -1.586 0.00 0.00 H +ATOM 167 HA ASP A 9 0.482 -6.505 -2.880 0.00 0.00 H +ATOM 168 1HB ASP A 9 1.582 -3.813 -2.080 0.00 0.00 H +ATOM 169 2HB ASP A 9 2.279 -4.946 -3.266 0.00 0.00 H +ATOM 170 N GLY A 10 1.135 -6.232 0.250 0.00 0.00 N +ATOM 171 CA GLY A 10 1.917 -6.656 1.417 0.00 0.00 C +ATOM 172 C GLY A 10 2.414 -5.500 2.294 0.00 0.00 C +ATOM 173 O GLY A 10 3.054 -5.736 3.320 0.00 0.00 O +ATOM 174 H GLY A 10 0.200 -5.879 0.438 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.298 -7.304 2.035 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.784 -7.233 1.096 0.00 0.00 H +ATOM 177 N GLY A 11 2.142 -4.244 1.916 0.00 0.00 N +ATOM 178 CA GLY A 11 2.643 -3.083 2.643 0.00 0.00 C +ATOM 179 C GLY A 11 4.182 -3.056 2.660 0.00 0.00 C +ATOM 180 O GLY A 11 4.791 -3.197 1.594 0.00 0.00 O +ATOM 181 H GLY A 11 1.623 -4.089 1.059 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.286 -2.178 2.156 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.244 -3.115 3.654 0.00 0.00 H +ATOM 184 N PRO A 12 4.842 -2.900 3.832 0.00 0.00 N +ATOM 185 CA PRO A 12 6.302 -2.829 3.917 0.00 0.00 C +ATOM 186 C PRO A 12 7.030 -4.020 3.276 0.00 0.00 C +ATOM 187 O PRO A 12 8.132 -3.843 2.757 0.00 0.00 O +ATOM 188 CB PRO A 12 6.642 -2.717 5.411 0.00 0.00 C +ATOM 189 CG PRO A 12 5.352 -2.223 6.059 0.00 0.00 C +ATOM 190 CD PRO A 12 4.260 -2.809 5.166 0.00 0.00 C +ATOM 191 HA PRO A 12 6.628 -1.916 3.416 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.925 -3.673 5.809 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.463 -2.016 5.581 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.263 -2.588 7.064 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.314 -1.133 6.017 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.974 -3.782 5.516 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.381 -2.165 5.191 0.00 0.00 H +ATOM 198 N SER A 13 6.424 -5.220 3.257 0.00 0.00 N +ATOM 199 CA SER A 13 7.055 -6.413 2.675 0.00 0.00 C +ATOM 200 C SER A 13 7.230 -6.327 1.155 0.00 0.00 C +ATOM 201 O SER A 13 8.109 -6.992 0.615 0.00 0.00 O +ATOM 202 CB SER A 13 6.276 -7.683 3.042 0.00 0.00 C +ATOM 203 OG SER A 13 5.083 -7.810 2.296 0.00 0.00 O +ATOM 204 H SER A 13 5.479 -5.307 3.613 0.00 0.00 H +ATOM 205 HA SER A 13 8.051 -6.506 3.109 0.00 0.00 H +ATOM 206 1HB SER A 13 6.897 -8.537 2.850 0.00 0.00 H +ATOM 207 2HB SER A 13 6.031 -7.660 4.105 0.00 0.00 H +ATOM 208 HG SER A 13 5.284 -8.181 1.431 0.00 0.00 H +ATOM 209 N SER A 14 6.424 -5.506 0.464 0.00 0.00 N +ATOM 210 CA SER A 14 6.562 -5.254 -0.977 0.00 0.00 C +ATOM 211 C SER A 14 7.683 -4.260 -1.316 0.00 0.00 C +ATOM 212 O SER A 14 7.958 -4.028 -2.492 0.00 0.00 O +ATOM 213 CB SER A 14 5.232 -4.754 -1.561 0.00 0.00 C +ATOM 214 OG SER A 14 4.689 -5.759 -2.390 0.00 0.00 O +ATOM 215 H SER A 14 5.730 -4.974 0.980 0.00 0.00 H +ATOM 216 HA SER A 14 6.816 -6.193 -1.471 0.00 0.00 H +ATOM 217 1HB SER A 14 4.548 -4.536 -0.764 0.00 0.00 H +ATOM 218 2HB SER A 14 5.400 -3.866 -2.170 0.00 0.00 H +ATOM 219 HG SER A 14 3.898 -6.171 -1.941 0.00 0.00 H +ATOM 220 N GLY A 15 8.320 -3.632 -0.318 0.00 0.00 N +ATOM 221 CA GLY A 15 9.452 -2.715 -0.493 0.00 0.00 C +ATOM 222 C GLY A 15 9.088 -1.324 -1.031 0.00 0.00 C +ATOM 223 O GLY A 15 9.745 -0.349 -0.674 0.00 0.00 O +ATOM 224 H GLY A 15 8.043 -3.844 0.636 0.00 0.00 H +ATOM 225 1HA GLY A 15 9.948 -2.591 0.468 0.00 0.00 H +ATOM 226 2HA GLY A 15 10.165 -3.167 -1.183 0.00 0.00 H +ATOM 227 N ARG A 16 8.043 -1.206 -1.866 0.00 0.00 N +ATOM 228 CA ARG A 16 7.509 0.078 -2.349 0.00 0.00 C +ATOM 229 C ARG A 16 6.942 0.905 -1.177 0.00 0.00 C +ATOM 230 O ARG A 16 6.183 0.348 -0.380 0.00 0.00 O +ATOM 231 CB ARG A 16 6.426 -0.188 -3.413 0.00 0.00 C +ATOM 232 CG ARG A 16 5.953 1.107 -4.102 0.00 0.00 C +ATOM 233 CD ARG A 16 4.797 0.884 -5.083 0.00 0.00 C +ATOM 234 NE ARG A 16 5.176 -0.019 -6.186 0.00 0.00 N +ATOM 235 CZ ARG A 16 4.649 -1.200 -6.493 0.00 0.00 C +ATOM 236 NH1 ARG A 16 3.626 -1.720 -5.848 0.00 0.00 N +ATOM 237 NH2 ARG A 16 5.165 -1.891 -7.482 0.00 0.00 N +ATOM 238 H ARG A 16 7.615 -2.078 -2.159 0.00 0.00 H +ATOM 239 HA ARG A 16 8.337 0.615 -2.807 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.828 -0.848 -4.157 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.573 -0.680 -2.944 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.630 1.797 -3.346 0.00 0.00 H +ATOM 243 2HG ARG A 16 6.793 1.555 -4.637 0.00 0.00 H +ATOM 244 1HD ARG A 16 3.970 0.454 -4.552 0.00 0.00 H +ATOM 245 2HD ARG A 16 4.515 1.851 -5.503 0.00 0.00 H +ATOM 246 HE ARG A 16 5.943 0.289 -6.761 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 3.180 -1.223 -5.093 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 3.231 -2.612 -6.088 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 5.951 -1.541 -8.001 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 4.778 -2.789 -7.706 0.00 0.00 H +ATOM 251 N PRO A 17 7.224 2.222 -1.082 0.00 0.00 N +ATOM 252 CA PRO A 17 6.670 3.081 -0.030 0.00 0.00 C +ATOM 253 C PRO A 17 5.138 3.240 -0.131 0.00 0.00 C +ATOM 254 O PRO A 17 4.571 3.021 -1.206 0.00 0.00 O +ATOM 255 CB PRO A 17 7.384 4.430 -0.195 0.00 0.00 C +ATOM 256 CG PRO A 17 7.755 4.460 -1.675 0.00 0.00 C +ATOM 257 CD PRO A 17 8.084 2.998 -1.964 0.00 0.00 C +ATOM 258 HA PRO A 17 6.923 2.656 0.942 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.729 5.243 0.053 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.293 4.437 0.408 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.932 4.798 -2.274 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.607 5.114 -1.870 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.877 2.763 -2.990 0.00 0.00 H +ATOM 264 2HD PRO A 17 9.127 2.798 -1.720 0.00 0.00 H +ATOM 265 N PRO A 18 4.461 3.639 0.965 0.00 0.00 N +ATOM 266 CA PRO A 18 3.015 3.863 0.981 0.00 0.00 C +ATOM 267 C PRO A 18 2.598 5.121 0.193 0.00 0.00 C +ATOM 268 O PRO A 18 3.428 5.993 -0.068 0.00 0.00 O +ATOM 269 CB PRO A 18 2.645 3.981 2.465 0.00 0.00 C +ATOM 270 CG PRO A 18 3.916 4.525 3.112 0.00 0.00 C +ATOM 271 CD PRO A 18 5.026 3.878 2.287 0.00 0.00 C +ATOM 272 HA PRO A 18 2.518 2.995 0.551 0.00 0.00 H +ATOM 273 1HB PRO A 18 1.825 4.659 2.602 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.430 2.993 2.869 0.00 0.00 H +ATOM 275 1HG PRO A 18 3.957 5.595 3.042 0.00 0.00 H +ATOM 276 2HG PRO A 18 3.983 4.249 4.165 0.00 0.00 H +ATOM 277 1HD PRO A 18 5.870 4.536 2.218 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.309 2.925 2.736 0.00 0.00 H +ATOM 279 N PRO A 19 1.304 5.247 -0.167 0.00 0.00 N +ATOM 280 CA PRO A 19 0.774 6.401 -0.902 0.00 0.00 C +ATOM 281 C PRO A 19 0.569 7.659 -0.043 0.00 0.00 C +ATOM 282 O PRO A 19 0.515 8.755 -0.597 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.568 5.927 -1.467 0.00 0.00 C +ATOM 284 CG PRO A 19 -1.027 4.877 -0.459 0.00 0.00 C +ATOM 285 CD PRO A 19 0.279 4.224 -0.018 0.00 0.00 C +ATOM 286 HA PRO A 19 1.443 6.655 -1.727 0.00 0.00 H +ATOM 287 1HB PRO A 19 -1.269 6.738 -1.523 0.00 0.00 H +ATOM 288 2HB PRO A 19 -0.411 5.458 -2.438 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.528 5.334 0.372 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.691 4.148 -0.918 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.212 3.908 1.005 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.512 3.395 -0.684 0.00 0.00 H +ATOM 293 N SER A 20 0.445 7.509 1.283 0.00 0.00 N +ATOM 294 CA SER A 20 0.349 8.586 2.279 0.00 0.00 C +ATOM 295 C SER A 20 1.387 8.402 3.380 0.00 0.00 C +ATOM 296 O SER A 20 1.887 9.446 3.847 0.00 0.00 O +ATOM 297 CB SER A 20 -1.064 8.699 2.867 0.00 0.00 C +ATOM 298 OG SER A 20 -1.468 7.515 3.527 0.00 0.00 O +ATOM 299 OXT SER A 20 1.609 7.229 3.761 0.00 0.00 O +ATOM 300 H SER A 20 0.533 6.584 1.677 0.00 0.00 H +ATOM 301 HA SER A 20 0.581 9.535 1.797 0.00 0.00 H +ATOM 302 1HB SER A 20 -1.081 9.509 3.570 0.00 0.00 H +ATOM 303 2HB SER A 20 -1.771 8.923 2.068 0.00 0.00 H +ATOM 304 HG SER A 20 -0.877 7.386 4.279 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 4 +ATOM 1 N ASN A 1 -7.996 5.298 -0.779 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.990 4.067 -1.611 0.00 0.00 C +ATOM 3 C ASN A 1 -6.595 3.515 -1.890 0.00 0.00 C +ATOM 4 O ASN A 1 -6.409 2.326 -1.667 0.00 0.00 O +ATOM 5 CB ASN A 1 -8.817 4.236 -2.891 0.00 0.00 C +ATOM 6 CG ASN A 1 -10.260 4.485 -2.482 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -10.595 5.590 -2.090 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -11.097 3.465 -2.420 0.00 0.00 N +ATOM 9 1H ASN A 1 -7.499 5.145 0.089 0.00 0.00 H +ATOM 10 2H ASN A 1 -7.580 6.071 -1.279 0.00 0.00 H +ATOM 11 3H ASN A 1 -8.957 5.549 -0.571 0.00 0.00 H +ATOM 12 HA ASN A 1 -8.483 3.285 -1.032 0.00 0.00 H +ATOM 13 1HB ASN A 1 -8.449 5.070 -3.456 0.00 0.00 H +ATOM 14 2HB ASN A 1 -8.756 3.334 -3.502 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -10.855 2.524 -2.688 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -12.028 3.700 -2.110 0.00 0.00 H +ATOM 17 N LEU A 2 -5.616 4.322 -2.330 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.255 3.853 -2.649 0.00 0.00 C +ATOM 19 C LEU A 2 -3.609 2.984 -1.550 0.00 0.00 C +ATOM 20 O LEU A 2 -2.969 1.976 -1.846 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.364 5.074 -2.976 0.00 0.00 C +ATOM 22 CG LEU A 2 -3.035 5.287 -4.464 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -2.298 4.086 -5.067 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -4.283 5.609 -5.288 0.00 0.00 C +ATOM 25 H LEU A 2 -5.808 5.284 -2.567 0.00 0.00 H +ATOM 26 HA LEU A 2 -4.324 3.212 -3.525 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.868 5.953 -2.622 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.413 4.965 -2.461 0.00 0.00 H +ATOM 29 HG LEU A 2 -2.366 6.146 -4.524 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -1.513 3.750 -4.388 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -2.985 3.262 -5.255 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -1.840 4.380 -6.010 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -4.988 4.779 -5.260 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -4.758 6.509 -4.897 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -3.993 5.793 -6.323 0.00 0.00 H +ATOM 36 N TYR A 3 -3.829 3.342 -0.280 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.352 2.587 0.881 0.00 0.00 C +ATOM 38 C TYR A 3 -3.885 1.142 0.933 0.00 0.00 C +ATOM 39 O TYR A 3 -3.182 0.255 1.410 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.714 3.350 2.166 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.571 3.426 3.153 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.826 4.614 3.277 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.238 2.307 3.939 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.758 4.692 4.190 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.172 2.377 4.854 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.434 3.573 4.988 0.00 0.00 C +ATOM 47 OH TYR A 3 0.564 3.651 5.909 0.00 0.00 O +ATOM 48 H TYR A 3 -4.312 4.211 -0.115 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.266 2.531 0.815 0.00 0.00 H +ATOM 50 1HB TYR A 3 -4.003 4.349 1.900 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.571 2.877 2.649 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -2.070 5.479 2.676 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -2.810 1.398 3.838 0.00 0.00 H +ATOM 54 HE1 TYR A 3 -0.198 5.613 4.266 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -0.916 1.531 5.472 0.00 0.00 H +ATOM 56 HH TYR A 3 0.792 4.562 6.104 0.00 0.00 H +ATOM 57 N ILE A 4 -5.099 0.891 0.414 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.705 -0.444 0.348 0.00 0.00 C +ATOM 59 C ILE A 4 -4.882 -1.332 -0.589 0.00 0.00 C +ATOM 60 O ILE A 4 -4.466 -2.411 -0.181 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.191 -0.380 -0.086 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.038 0.622 0.737 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.836 -1.778 -0.048 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.051 0.390 2.254 0.00 0.00 C +ATOM 65 H ILE A 4 -5.574 1.642 -0.074 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.657 -0.892 1.341 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.230 -0.049 -1.125 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -7.652 1.607 0.557 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -9.066 0.590 0.375 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.351 -2.438 -0.767 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.744 -2.214 0.948 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -8.891 -1.708 -0.312 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -8.463 -0.592 2.485 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -7.043 0.470 2.659 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -8.674 1.150 2.725 0.00 0.00 H +ATOM 76 N GLN A 5 -4.600 -0.857 -1.811 0.00 0.00 N +ATOM 77 CA GLN A 5 -3.712 -1.519 -2.775 0.00 0.00 C +ATOM 78 C GLN A 5 -2.314 -1.759 -2.183 0.00 0.00 C +ATOM 79 O GLN A 5 -1.803 -2.878 -2.255 0.00 0.00 O +ATOM 80 CB GLN A 5 -3.634 -0.674 -4.062 0.00 0.00 C +ATOM 81 CG GLN A 5 -4.792 -0.953 -5.031 0.00 0.00 C +ATOM 82 CD GLN A 5 -4.542 -2.214 -5.853 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -4.848 -3.320 -5.436 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -3.968 -2.093 -7.036 0.00 0.00 N +ATOM 85 H GLN A 5 -4.948 0.063 -2.038 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.122 -2.500 -3.019 0.00 0.00 H +ATOM 87 1HB GLN A 5 -3.656 0.364 -3.792 0.00 0.00 H +ATOM 88 2HB GLN A 5 -2.694 -0.880 -4.579 0.00 0.00 H +ATOM 89 1HG GLN A 5 -5.696 -1.078 -4.467 0.00 0.00 H +ATOM 90 2HG GLN A 5 -4.898 -0.106 -5.710 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -3.693 -1.205 -7.419 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -3.810 -2.965 -7.512 0.00 0.00 H +ATOM 93 N TRP A 6 -1.713 -0.734 -1.561 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.400 -0.841 -0.917 0.00 0.00 C +ATOM 95 C TRP A 6 -0.353 -1.931 0.171 0.00 0.00 C +ATOM 96 O TRP A 6 0.567 -2.757 0.175 0.00 0.00 O +ATOM 97 CB TRP A 6 0.005 0.531 -0.361 0.00 0.00 C +ATOM 98 CG TRP A 6 1.372 0.565 0.247 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.532 0.625 -0.442 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.747 0.483 1.657 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.594 0.565 0.438 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.169 0.480 1.743 0.00 0.00 C +ATOM 103 CE3 TRP A 6 1.032 0.393 2.872 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.853 0.395 2.965 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.707 0.293 4.104 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.112 0.296 4.154 0.00 0.00 C +ATOM 107 H TRP A 6 -2.186 0.167 -1.566 0.00 0.00 H +ATOM 108 HA TRP A 6 0.329 -1.126 -1.676 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.024 1.242 -1.164 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.716 0.838 0.395 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.616 0.684 -1.518 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.579 0.565 0.164 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.046 0.398 2.841 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.933 0.389 2.975 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.142 0.218 5.022 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.621 0.223 5.106 0.00 0.00 H +ATOM 117 N LEU A 7 -1.360 -1.961 1.060 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.529 -3.019 2.059 0.00 0.00 C +ATOM 119 C LEU A 7 -1.819 -4.386 1.425 0.00 0.00 C +ATOM 120 O LEU A 7 -1.263 -5.376 1.896 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.645 -2.652 3.058 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.265 -1.546 4.060 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.504 -1.129 4.860 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.186 -1.989 5.054 0.00 0.00 C +ATOM 125 H LEU A 7 -2.062 -1.224 1.020 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.594 -3.131 2.603 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.499 -2.320 2.500 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.915 -3.543 3.627 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.898 -0.680 3.518 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.273 -0.762 4.181 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.892 -1.977 5.422 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.243 -0.331 5.557 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.516 -2.875 5.597 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.258 -2.212 4.531 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.990 -1.188 5.767 0.00 0.00 H +ATOM 136 N LYS A 8 -2.636 -4.457 0.360 0.00 0.00 N +ATOM 137 CA LYS A 8 -3.000 -5.710 -0.323 0.00 0.00 C +ATOM 138 C LYS A 8 -1.774 -6.506 -0.772 0.00 0.00 C +ATOM 139 O LYS A 8 -1.764 -7.728 -0.650 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.907 -5.437 -1.541 0.00 0.00 C +ATOM 141 CG LYS A 8 -4.842 -6.624 -1.830 0.00 0.00 C +ATOM 142 CD LYS A 8 -6.265 -6.337 -1.328 0.00 0.00 C +ATOM 143 CE LYS A 8 -7.114 -7.612 -1.287 0.00 0.00 C +ATOM 144 NZ LYS A 8 -6.875 -8.381 -0.042 0.00 0.00 N +ATOM 145 H LYS A 8 -3.089 -3.595 0.056 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.534 -6.330 0.396 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.501 -4.566 -1.344 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.287 -5.248 -2.418 0.00 0.00 H +ATOM 149 1HG LYS A 8 -4.871 -6.798 -2.888 0.00 0.00 H +ATOM 150 2HG LYS A 8 -4.454 -7.529 -1.364 0.00 0.00 H +ATOM 151 1HD LYS A 8 -6.209 -5.923 -0.340 0.00 0.00 H +ATOM 152 2HD LYS A 8 -6.730 -5.625 -2.013 0.00 0.00 H +ATOM 153 1HE LYS A 8 -8.151 -7.343 -1.337 0.00 0.00 H +ATOM 154 2HE LYS A 8 -6.877 -8.220 -2.164 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -5.889 -8.591 0.053 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -7.168 -7.840 0.762 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -7.394 -9.248 -0.055 0.00 0.00 H +ATOM 158 N ASP A 9 -0.756 -5.802 -1.272 0.00 0.00 N +ATOM 159 CA ASP A 9 0.519 -6.369 -1.719 0.00 0.00 C +ATOM 160 C ASP A 9 1.466 -6.750 -0.552 0.00 0.00 C +ATOM 161 O ASP A 9 2.432 -7.481 -0.764 0.00 0.00 O +ATOM 162 CB ASP A 9 1.147 -5.356 -2.691 0.00 0.00 C +ATOM 163 CG ASP A 9 2.157 -5.999 -3.643 0.00 0.00 C +ATOM 164 OD1 ASP A 9 3.367 -5.733 -3.478 0.00 0.00 O +ATOM 165 OD2 ASP A 9 1.687 -6.708 -4.559 0.00 0.00 O +ATOM 166 H ASP A 9 -0.906 -4.806 -1.394 0.00 0.00 H +ATOM 167 HA ASP A 9 0.309 -7.281 -2.280 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.365 -4.908 -3.272 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.602 -4.539 -2.136 0.00 0.00 H +ATOM 170 N GLY A 10 1.166 -6.322 0.686 0.00 0.00 N +ATOM 171 CA GLY A 10 1.940 -6.628 1.899 0.00 0.00 C +ATOM 172 C GLY A 10 2.455 -5.411 2.687 0.00 0.00 C +ATOM 173 O GLY A 10 3.258 -5.576 3.605 0.00 0.00 O +ATOM 174 H GLY A 10 0.283 -5.838 0.808 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.308 -7.208 2.569 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.799 -7.243 1.641 0.00 0.00 H +ATOM 177 N GLY A 11 2.025 -4.190 2.349 0.00 0.00 N +ATOM 178 CA GLY A 11 2.501 -2.933 2.929 0.00 0.00 C +ATOM 179 C GLY A 11 4.035 -2.809 2.947 0.00 0.00 C +ATOM 180 O GLY A 11 4.636 -2.640 1.883 0.00 0.00 O +ATOM 181 H GLY A 11 1.426 -4.116 1.535 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.113 -2.118 2.323 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.088 -2.828 3.930 0.00 0.00 H +ATOM 184 N PRO A 12 4.714 -2.887 4.112 0.00 0.00 N +ATOM 185 CA PRO A 12 6.177 -2.830 4.177 0.00 0.00 C +ATOM 186 C PRO A 12 6.894 -3.885 3.322 0.00 0.00 C +ATOM 187 O PRO A 12 8.009 -3.632 2.870 0.00 0.00 O +ATOM 188 CB PRO A 12 6.543 -2.996 5.656 0.00 0.00 C +ATOM 189 CG PRO A 12 5.275 -2.581 6.397 0.00 0.00 C +ATOM 190 CD PRO A 12 4.158 -3.015 5.451 0.00 0.00 C +ATOM 191 HA PRO A 12 6.493 -1.842 3.843 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.796 -4.015 5.874 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.390 -2.365 5.930 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.198 -3.086 7.340 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.255 -1.495 6.510 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.876 -4.032 5.645 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.286 -2.377 5.597 0.00 0.00 H +ATOM 198 N SER A 13 6.272 -5.048 3.067 0.00 0.00 N +ATOM 199 CA SER A 13 6.859 -6.106 2.234 0.00 0.00 C +ATOM 200 C SER A 13 6.522 -5.983 0.737 0.00 0.00 C +ATOM 201 O SER A 13 6.868 -6.883 -0.022 0.00 0.00 O +ATOM 202 CB SER A 13 6.517 -7.490 2.809 0.00 0.00 C +ATOM 203 OG SER A 13 5.152 -7.809 2.665 0.00 0.00 O +ATOM 204 H SER A 13 5.336 -5.211 3.432 0.00 0.00 H +ATOM 205 HA SER A 13 7.945 -6.021 2.301 0.00 0.00 H +ATOM 206 1HB SER A 13 7.100 -8.230 2.296 0.00 0.00 H +ATOM 207 2HB SER A 13 6.776 -7.504 3.869 0.00 0.00 H +ATOM 208 HG SER A 13 4.960 -7.945 1.731 0.00 0.00 H +ATOM 209 N SER A 14 5.879 -4.888 0.300 0.00 0.00 N +ATOM 210 CA SER A 14 5.483 -4.641 -1.100 0.00 0.00 C +ATOM 211 C SER A 14 6.594 -4.035 -1.979 0.00 0.00 C +ATOM 212 O SER A 14 6.388 -3.818 -3.171 0.00 0.00 O +ATOM 213 CB SER A 14 4.291 -3.674 -1.143 0.00 0.00 C +ATOM 214 OG SER A 14 3.244 -4.095 -0.294 0.00 0.00 O +ATOM 215 H SER A 14 5.551 -4.209 0.982 0.00 0.00 H +ATOM 216 HA SER A 14 5.168 -5.582 -1.554 0.00 0.00 H +ATOM 217 1HB SER A 14 4.621 -2.702 -0.832 0.00 0.00 H +ATOM 218 2HB SER A 14 3.920 -3.612 -2.167 0.00 0.00 H +ATOM 219 HG SER A 14 2.497 -3.486 -0.373 0.00 0.00 H +ATOM 220 N GLY A 15 7.760 -3.685 -1.413 0.00 0.00 N +ATOM 221 CA GLY A 15 8.865 -3.074 -2.168 0.00 0.00 C +ATOM 222 C GLY A 15 8.636 -1.615 -2.597 0.00 0.00 C +ATOM 223 O GLY A 15 9.329 -1.131 -3.490 0.00 0.00 O +ATOM 224 H GLY A 15 7.882 -3.900 -0.435 0.00 0.00 H +ATOM 225 1HA GLY A 15 9.772 -3.108 -1.566 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.044 -3.662 -3.070 0.00 0.00 H +ATOM 227 N ARG A 16 7.674 -0.910 -1.982 0.00 0.00 N +ATOM 228 CA ARG A 16 7.291 0.476 -2.303 0.00 0.00 C +ATOM 229 C ARG A 16 6.926 1.243 -1.019 0.00 0.00 C +ATOM 230 O ARG A 16 6.299 0.641 -0.143 0.00 0.00 O +ATOM 231 CB ARG A 16 6.095 0.409 -3.275 0.00 0.00 C +ATOM 232 CG ARG A 16 5.718 1.773 -3.872 0.00 0.00 C +ATOM 233 CD ARG A 16 4.496 1.668 -4.787 0.00 0.00 C +ATOM 234 NE ARG A 16 4.170 2.979 -5.381 0.00 0.00 N +ATOM 235 CZ ARG A 16 4.620 3.482 -6.525 0.00 0.00 C +ATOM 236 NH1 ARG A 16 5.433 2.811 -7.310 0.00 0.00 N +ATOM 237 NH2 ARG A 16 4.260 4.687 -6.902 0.00 0.00 N +ATOM 238 H ARG A 16 7.165 -1.374 -1.242 0.00 0.00 H +ATOM 239 HA ARG A 16 8.134 0.962 -2.796 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.346 -0.256 -4.078 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.232 -0.006 -2.753 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.497 2.454 -3.073 0.00 0.00 H +ATOM 243 2HG ARG A 16 6.563 2.153 -4.447 0.00 0.00 H +ATOM 244 1HD ARG A 16 4.704 0.968 -5.573 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.644 1.325 -4.197 0.00 0.00 H +ATOM 246 HE ARG A 16 3.562 3.570 -4.839 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 5.714 1.890 -7.023 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 5.768 3.197 -8.173 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 3.648 5.240 -6.327 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 4.602 5.065 -7.766 0.00 0.00 H +ATOM 251 N PRO A 17 7.244 2.550 -0.887 0.00 0.00 N +ATOM 252 CA PRO A 17 6.834 3.351 0.272 0.00 0.00 C +ATOM 253 C PRO A 17 5.302 3.529 0.364 0.00 0.00 C +ATOM 254 O PRO A 17 4.613 3.423 -0.657 0.00 0.00 O +ATOM 255 CB PRO A 17 7.546 4.701 0.109 0.00 0.00 C +ATOM 256 CG PRO A 17 7.773 4.807 -1.398 0.00 0.00 C +ATOM 257 CD PRO A 17 8.043 3.359 -1.797 0.00 0.00 C +ATOM 258 HA PRO A 17 7.191 2.864 1.180 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.929 5.505 0.461 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.509 4.667 0.619 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.902 5.190 -1.895 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.614 5.459 -1.638 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.743 3.188 -2.813 0.00 0.00 H +ATOM 264 2HD PRO A 17 9.099 3.130 -1.650 0.00 0.00 H +ATOM 265 N PRO A 18 4.761 3.830 1.562 0.00 0.00 N +ATOM 266 CA PRO A 18 3.330 4.041 1.763 0.00 0.00 C +ATOM 267 C PRO A 18 2.857 5.363 1.124 0.00 0.00 C +ATOM 268 O PRO A 18 3.561 6.372 1.215 0.00 0.00 O +ATOM 269 CB PRO A 18 3.122 4.052 3.280 0.00 0.00 C +ATOM 270 CG PRO A 18 4.467 4.528 3.826 0.00 0.00 C +ATOM 271 CD PRO A 18 5.475 3.963 2.826 0.00 0.00 C +ATOM 272 HA PRO A 18 2.789 3.199 1.338 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.336 4.730 3.554 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.928 3.039 3.629 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.513 5.600 3.853 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.649 4.156 4.834 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.306 4.633 2.716 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.808 2.979 3.157 0.00 0.00 H +ATOM 279 N PRO A 19 1.664 5.391 0.501 0.00 0.00 N +ATOM 280 CA PRO A 19 1.089 6.605 -0.071 0.00 0.00 C +ATOM 281 C PRO A 19 0.480 7.494 1.027 0.00 0.00 C +ATOM 282 O PRO A 19 -0.248 6.998 1.889 0.00 0.00 O +ATOM 283 CB PRO A 19 0.030 6.099 -1.056 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.452 4.787 -0.431 0.00 0.00 C +ATOM 285 CD PRO A 19 0.776 4.254 0.301 0.00 0.00 C +ATOM 286 HA PRO A 19 1.850 7.167 -0.612 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.777 6.800 -1.143 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.507 5.887 -2.015 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.258 4.965 0.255 0.00 0.00 H +ATOM 290 2HG PRO A 19 -0.783 4.076 -1.188 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.491 3.835 1.247 0.00 0.00 H +ATOM 292 2HD PRO A 19 1.276 3.508 -0.318 0.00 0.00 H +ATOM 293 N SER A 20 0.773 8.801 0.994 0.00 0.00 N +ATOM 294 CA SER A 20 0.156 9.787 1.896 0.00 0.00 C +ATOM 295 C SER A 20 -1.215 10.283 1.430 0.00 0.00 C +ATOM 296 O SER A 20 -1.579 10.082 0.257 0.00 0.00 O +ATOM 297 CB SER A 20 1.058 11.002 2.110 0.00 0.00 C +ATOM 298 OG SER A 20 0.393 11.759 3.099 0.00 0.00 O +ATOM 299 OXT SER A 20 -1.809 10.968 2.306 0.00 0.00 O +ATOM 300 H SER A 20 1.346 9.144 0.240 0.00 0.00 H +ATOM 301 HA SER A 20 -0.001 9.315 2.867 0.00 0.00 H +ATOM 302 1HB SER A 20 2.029 10.699 2.452 0.00 0.00 H +ATOM 303 2HB SER A 20 1.131 11.580 1.186 0.00 0.00 H +ATOM 304 HG SER A 20 -0.584 11.562 2.923 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 5 +ATOM 1 N ASN A 1 -8.175 6.595 -1.658 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.203 6.342 -0.567 0.00 0.00 C +ATOM 3 C ASN A 1 -5.868 5.761 -1.012 0.00 0.00 C +ATOM 4 O ASN A 1 -4.867 6.207 -0.471 0.00 0.00 O +ATOM 5 CB ASN A 1 -7.789 5.475 0.551 0.00 0.00 C +ATOM 6 CG ASN A 1 -8.492 6.367 1.553 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -9.561 6.874 1.264 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -7.884 6.637 2.695 0.00 0.00 N +ATOM 9 1H ASN A 1 -7.762 7.177 -2.374 0.00 0.00 H +ATOM 10 2H ASN A 1 -8.486 5.725 -2.069 0.00 0.00 H +ATOM 11 3H ASN A 1 -8.985 7.069 -1.275 0.00 0.00 H +ATOM 12 HA ASN A 1 -6.948 7.307 -0.124 0.00 0.00 H +ATOM 13 1HB ASN A 1 -8.491 4.779 0.135 0.00 0.00 H +ATOM 14 2HB ASN A 1 -6.995 4.925 1.061 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -6.974 6.276 2.941 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -8.390 7.244 3.321 0.00 0.00 H +ATOM 17 N LEU A 2 -5.828 4.741 -1.887 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.612 4.045 -2.368 0.00 0.00 C +ATOM 19 C LEU A 2 -3.979 3.125 -1.303 0.00 0.00 C +ATOM 20 O LEU A 2 -3.517 2.035 -1.641 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.580 5.040 -2.959 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.147 5.962 -4.067 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -3.532 7.367 -4.057 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -3.954 5.329 -5.447 0.00 0.00 C +ATOM 25 H LEU A 2 -6.690 4.354 -2.239 0.00 0.00 H +ATOM 26 HA LEU A 2 -4.915 3.389 -3.185 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.214 5.658 -2.162 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.734 4.477 -3.358 0.00 0.00 H +ATOM 29 HG LEU A 2 -5.216 6.098 -3.915 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -3.212 7.650 -3.053 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -2.676 7.423 -4.729 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -4.283 8.087 -4.385 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -2.891 5.203 -5.654 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -4.442 4.355 -5.483 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -4.390 5.972 -6.210 0.00 0.00 H +ATOM 36 N TYR A 3 -4.034 3.507 -0.022 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.488 2.754 1.113 0.00 0.00 C +ATOM 38 C TYR A 3 -3.999 1.304 1.197 0.00 0.00 C +ATOM 39 O TYR A 3 -3.219 0.398 1.481 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.764 3.518 2.421 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.555 3.588 3.333 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.776 4.762 3.370 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.195 2.479 4.123 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.643 4.831 4.199 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.050 2.538 4.942 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.268 3.716 4.975 0.00 0.00 C +ATOM 47 OH TYR A 3 0.867 3.769 5.724 0.00 0.00 O +ATOM 48 H TYR A 3 -4.320 4.468 0.138 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.408 2.707 0.979 0.00 0.00 H +ATOM 50 1HB TYR A 3 -4.066 4.518 2.176 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.590 3.050 2.959 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -2.027 5.621 2.759 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -2.793 1.578 4.096 0.00 0.00 H +ATOM 54 HE1 TYR A 3 -0.044 5.734 4.228 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -0.776 1.690 5.552 0.00 0.00 H +ATOM 56 HH TYR A 3 1.327 2.931 5.742 0.00 0.00 H +ATOM 57 N ILE A 4 -5.288 1.067 0.907 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.894 -0.275 0.884 0.00 0.00 C +ATOM 59 C ILE A 4 -5.214 -1.162 -0.172 0.00 0.00 C +ATOM 60 O ILE A 4 -4.782 -2.273 0.130 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.430 -0.201 0.663 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.116 0.772 1.655 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -8.062 -1.596 0.813 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.454 2.122 1.015 0.00 0.00 C +ATOM 65 H ILE A 4 -5.869 1.867 0.710 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.718 -0.740 1.855 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.627 0.135 -0.357 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -9.024 0.321 2.007 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.470 0.935 2.519 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.644 -2.289 0.083 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.885 -1.983 1.817 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.137 -1.535 0.640 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.676 2.427 0.316 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.403 2.047 0.483 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -8.550 2.876 1.798 0.00 0.00 H +ATOM 76 N GLN A 5 -5.080 -0.655 -1.404 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.405 -1.359 -2.496 0.00 0.00 C +ATOM 78 C GLN A 5 -2.908 -1.559 -2.203 0.00 0.00 C +ATOM 79 O GLN A 5 -2.368 -2.623 -2.496 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.637 -0.594 -3.811 0.00 0.00 C +ATOM 81 CG GLN A 5 -4.176 -1.352 -5.070 0.00 0.00 C +ATOM 82 CD GLN A 5 -5.080 -2.517 -5.485 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -5.806 -3.119 -4.707 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -5.067 -2.886 -6.751 0.00 0.00 N +ATOM 85 H GLN A 5 -5.392 0.289 -1.566 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.856 -2.348 -2.581 0.00 0.00 H +ATOM 87 1HB GLN A 5 -5.687 -0.394 -3.904 0.00 0.00 H +ATOM 88 2HB GLN A 5 -4.096 0.353 -3.763 0.00 0.00 H +ATOM 89 1HG GLN A 5 -4.136 -0.654 -5.884 0.00 0.00 H +ATOM 90 2HG GLN A 5 -3.160 -1.723 -4.932 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -4.471 -2.439 -7.427 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -5.746 -3.581 -7.000 0.00 0.00 H +ATOM 93 N TRP A 6 -2.243 -0.575 -1.581 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.858 -0.716 -1.118 0.00 0.00 C +ATOM 95 C TRP A 6 -0.699 -1.828 -0.069 0.00 0.00 C +ATOM 96 O TRP A 6 0.195 -2.668 -0.194 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.351 0.624 -0.585 0.00 0.00 C +ATOM 98 CG TRP A 6 1.048 0.578 -0.054 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.171 0.607 -0.807 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.497 0.476 1.333 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.277 0.517 0.018 0.00 0.00 N +ATOM 102 CE2 TRP A 6 2.921 0.430 1.339 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.854 0.427 2.590 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.676 0.352 2.517 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.600 0.338 3.783 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.006 0.310 3.748 0.00 0.00 C +ATOM 107 H TRP A 6 -2.729 0.304 -1.422 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.238 -0.999 -1.969 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.385 1.340 -1.384 0.00 0.00 H +ATOM 110 2HB TRP A 6 -1.007 0.967 0.214 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.193 0.693 -1.885 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.245 0.568 -0.288 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.224 0.468 2.624 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.754 0.329 2.457 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.091 0.294 4.733 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.573 0.259 4.666 0.00 0.00 H +ATOM 117 N LEU A 7 -1.582 -1.882 0.939 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.603 -2.983 1.905 0.00 0.00 C +ATOM 119 C LEU A 7 -1.840 -4.339 1.225 0.00 0.00 C +ATOM 120 O LEU A 7 -1.195 -5.312 1.611 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.648 -2.725 3.008 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.246 -1.632 4.018 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.417 -1.351 4.965 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.033 -2.033 4.868 0.00 0.00 C +ATOM 125 H LEU A 7 -2.278 -1.141 1.019 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.618 -3.051 2.362 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.566 -2.428 2.539 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.811 -3.653 3.557 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.009 -0.713 3.490 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.299 -1.072 4.387 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.642 -2.240 5.555 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.161 -0.532 5.635 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.219 -2.989 5.358 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.146 -2.116 4.244 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.847 -1.273 5.626 0.00 0.00 H +ATOM 136 N LYS A 8 -2.685 -4.402 0.182 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.936 -5.625 -0.601 0.00 0.00 C +ATOM 138 C LYS A 8 -1.667 -6.232 -1.217 0.00 0.00 C +ATOM 139 O LYS A 8 -1.582 -7.450 -1.336 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.985 -5.346 -1.693 0.00 0.00 C +ATOM 141 CG LYS A 8 -4.692 -6.641 -2.114 0.00 0.00 C +ATOM 142 CD LYS A 8 -5.718 -6.428 -3.232 0.00 0.00 C +ATOM 143 CE LYS A 8 -5.032 -6.294 -4.599 0.00 0.00 C +ATOM 144 NZ LYS A 8 -5.771 -7.040 -5.645 0.00 0.00 N +ATOM 145 H LYS A 8 -3.211 -3.559 -0.040 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.336 -6.373 0.084 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.713 -4.655 -1.313 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.500 -4.897 -2.560 0.00 0.00 H +ATOM 149 1HG LYS A 8 -3.952 -7.338 -2.457 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.210 -7.046 -1.244 0.00 0.00 H +ATOM 151 1HD LYS A 8 -6.387 -7.266 -3.257 0.00 0.00 H +ATOM 152 2HD LYS A 8 -6.315 -5.536 -3.029 0.00 0.00 H +ATOM 153 1HE LYS A 8 -4.993 -5.257 -4.871 0.00 0.00 H +ATOM 154 2HE LYS A 8 -4.012 -6.679 -4.526 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -5.793 -8.024 -5.407 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -6.721 -6.700 -5.709 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -5.316 -6.938 -6.542 0.00 0.00 H +ATOM 158 N ASP A 9 -0.684 -5.400 -1.577 0.00 0.00 N +ATOM 159 CA ASP A 9 0.625 -5.836 -2.086 0.00 0.00 C +ATOM 160 C ASP A 9 1.499 -6.498 -0.998 0.00 0.00 C +ATOM 161 O ASP A 9 2.414 -7.249 -1.327 0.00 0.00 O +ATOM 162 CB ASP A 9 1.344 -4.617 -2.703 0.00 0.00 C +ATOM 163 CG ASP A 9 2.032 -4.934 -4.036 0.00 0.00 C +ATOM 164 OD1 ASP A 9 1.293 -5.094 -5.034 0.00 0.00 O +ATOM 165 OD2 ASP A 9 3.282 -4.935 -4.072 0.00 0.00 O +ATOM 166 H ASP A 9 -0.848 -4.407 -1.477 0.00 0.00 H +ATOM 167 HA ASP A 9 0.459 -6.576 -2.871 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.621 -3.842 -2.868 0.00 0.00 H +ATOM 169 2HB ASP A 9 2.073 -4.222 -1.993 0.00 0.00 H +ATOM 170 N GLY A 10 1.197 -6.249 0.290 0.00 0.00 N +ATOM 171 CA GLY A 10 1.964 -6.697 1.458 0.00 0.00 C +ATOM 172 C GLY A 10 2.454 -5.562 2.375 0.00 0.00 C +ATOM 173 O GLY A 10 3.219 -5.821 3.307 0.00 0.00 O +ATOM 174 H GLY A 10 0.340 -5.733 0.471 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.338 -7.359 2.052 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.839 -7.260 1.131 0.00 0.00 H +ATOM 177 N GLY A 11 2.062 -4.303 2.120 0.00 0.00 N +ATOM 178 CA GLY A 11 2.530 -3.141 2.879 0.00 0.00 C +ATOM 179 C GLY A 11 4.060 -2.973 2.802 0.00 0.00 C +ATOM 180 O GLY A 11 4.611 -3.075 1.699 0.00 0.00 O +ATOM 181 H GLY A 11 1.492 -4.143 1.300 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.070 -2.244 2.466 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.200 -3.255 3.909 0.00 0.00 H +ATOM 184 N PRO A 12 4.771 -2.727 3.926 0.00 0.00 N +ATOM 185 CA PRO A 12 6.226 -2.519 3.940 0.00 0.00 C +ATOM 186 C PRO A 12 7.037 -3.646 3.278 0.00 0.00 C +ATOM 187 O PRO A 12 8.097 -3.395 2.709 0.00 0.00 O +ATOM 188 CB PRO A 12 6.621 -2.378 5.418 0.00 0.00 C +ATOM 189 CG PRO A 12 5.327 -1.974 6.119 0.00 0.00 C +ATOM 190 CD PRO A 12 4.247 -2.658 5.284 0.00 0.00 C +ATOM 191 HA PRO A 12 6.447 -1.585 3.423 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.987 -3.310 5.804 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.399 -1.626 5.554 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.312 -2.328 7.132 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.205 -0.892 6.065 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.054 -3.644 5.660 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.323 -2.082 5.337 0.00 0.00 H +ATOM 198 N SER A 13 6.521 -4.880 3.304 0.00 0.00 N +ATOM 199 CA SER A 13 7.176 -6.096 2.804 0.00 0.00 C +ATOM 200 C SER A 13 7.053 -6.286 1.281 0.00 0.00 C +ATOM 201 O SER A 13 7.203 -7.401 0.787 0.00 0.00 O +ATOM 202 CB SER A 13 6.621 -7.302 3.574 0.00 0.00 C +ATOM 203 OG SER A 13 6.881 -7.134 4.956 0.00 0.00 O +ATOM 204 H SER A 13 5.621 -5.007 3.748 0.00 0.00 H +ATOM 205 HA SER A 13 8.242 -6.031 3.029 0.00 0.00 H +ATOM 206 1HB SER A 13 5.562 -7.373 3.414 0.00 0.00 H +ATOM 207 2HB SER A 13 7.106 -8.216 3.229 0.00 0.00 H +ATOM 208 HG SER A 13 6.464 -7.849 5.442 0.00 0.00 H +ATOM 209 N SER A 14 6.792 -5.202 0.538 0.00 0.00 N +ATOM 210 CA SER A 14 6.428 -5.207 -0.894 0.00 0.00 C +ATOM 211 C SER A 14 7.386 -4.379 -1.769 0.00 0.00 C +ATOM 212 O SER A 14 7.101 -4.123 -2.941 0.00 0.00 O +ATOM 213 CB SER A 14 4.978 -4.731 -1.093 0.00 0.00 C +ATOM 214 OG SER A 14 4.172 -4.953 0.037 0.00 0.00 O +ATOM 215 H SER A 14 6.675 -4.342 1.057 0.00 0.00 H +ATOM 216 HA SER A 14 6.470 -6.235 -1.257 0.00 0.00 H +ATOM 217 1HB SER A 14 4.988 -3.679 -1.305 0.00 0.00 H +ATOM 218 2HB SER A 14 4.551 -5.239 -1.956 0.00 0.00 H +ATOM 219 HG SER A 14 4.342 -4.220 0.679 0.00 0.00 H +ATOM 220 N GLY A 15 8.502 -3.913 -1.182 0.00 0.00 N +ATOM 221 CA GLY A 15 9.546 -3.129 -1.849 0.00 0.00 C +ATOM 222 C GLY A 15 9.114 -1.724 -2.287 0.00 0.00 C +ATOM 223 O GLY A 15 9.680 -1.186 -3.235 0.00 0.00 O +ATOM 224 H GLY A 15 8.649 -4.194 -0.222 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.391 -3.019 -1.170 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.893 -3.670 -2.730 0.00 0.00 H +ATOM 227 N ARG A 16 8.100 -1.139 -1.630 0.00 0.00 N +ATOM 228 CA ARG A 16 7.450 0.119 -2.030 0.00 0.00 C +ATOM 229 C ARG A 16 6.928 0.911 -0.816 0.00 0.00 C +ATOM 230 O ARG A 16 6.269 0.321 0.044 0.00 0.00 O +ATOM 231 CB ARG A 16 6.317 -0.179 -3.034 0.00 0.00 C +ATOM 232 CG ARG A 16 5.288 -1.191 -2.504 0.00 0.00 C +ATOM 233 CD ARG A 16 4.285 -1.659 -3.553 0.00 0.00 C +ATOM 234 NE ARG A 16 4.933 -2.527 -4.549 0.00 0.00 N +ATOM 235 CZ ARG A 16 4.527 -2.735 -5.794 0.00 0.00 C +ATOM 236 NH1 ARG A 16 3.493 -2.100 -6.302 0.00 0.00 N +ATOM 237 NH2 ARG A 16 5.167 -3.578 -6.566 0.00 0.00 N +ATOM 238 H ARG A 16 7.708 -1.640 -0.844 0.00 0.00 H +ATOM 239 HA ARG A 16 8.196 0.717 -2.550 0.00 0.00 H +ATOM 240 1HB ARG A 16 5.809 0.739 -3.257 0.00 0.00 H +ATOM 241 2HB ARG A 16 6.768 -0.575 -3.945 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.817 -2.049 -2.135 0.00 0.00 H +ATOM 243 2HG ARG A 16 4.734 -0.757 -1.678 0.00 0.00 H +ATOM 244 1HD ARG A 16 3.499 -2.206 -3.068 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.837 -0.783 -4.024 0.00 0.00 H +ATOM 246 HE ARG A 16 5.648 -3.155 -4.195 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 2.947 -1.544 -5.671 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 3.153 -2.320 -7.218 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 5.883 -4.149 -6.152 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 4.831 -3.768 -7.490 0.00 0.00 H +ATOM 251 N PRO A 17 7.167 2.235 -0.738 0.00 0.00 N +ATOM 252 CA PRO A 17 6.698 3.071 0.368 0.00 0.00 C +ATOM 253 C PRO A 17 5.171 3.287 0.323 0.00 0.00 C +ATOM 254 O PRO A 17 4.562 3.090 -0.732 0.00 0.00 O +ATOM 255 CB PRO A 17 7.457 4.393 0.202 0.00 0.00 C +ATOM 256 CG PRO A 17 7.658 4.498 -1.308 0.00 0.00 C +ATOM 257 CD PRO A 17 7.864 3.045 -1.729 0.00 0.00 C +ATOM 258 HA PRO A 17 6.972 2.607 1.317 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.878 5.217 0.571 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.428 4.317 0.695 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.793 4.919 -1.784 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.520 5.115 -1.561 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.450 2.878 -2.705 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.927 2.802 -1.714 0.00 0.00 H +ATOM 265 N PRO A 18 4.543 3.703 1.441 0.00 0.00 N +ATOM 266 CA PRO A 18 3.105 3.956 1.499 0.00 0.00 C +ATOM 267 C PRO A 18 2.686 5.190 0.673 0.00 0.00 C +ATOM 268 O PRO A 18 3.440 6.163 0.597 0.00 0.00 O +ATOM 269 CB PRO A 18 2.777 4.132 2.983 0.00 0.00 C +ATOM 270 CG PRO A 18 4.091 4.608 3.598 0.00 0.00 C +ATOM 271 CD PRO A 18 5.149 3.902 2.752 0.00 0.00 C +ATOM 272 HA PRO A 18 2.585 3.075 1.131 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.005 4.865 3.119 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.506 3.167 3.411 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.187 5.674 3.523 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.169 4.334 4.651 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.028 4.511 2.668 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.384 2.932 3.191 0.00 0.00 H +ATOM 279 N PRO A 19 1.485 5.179 0.063 0.00 0.00 N +ATOM 280 CA PRO A 19 0.959 6.296 -0.711 0.00 0.00 C +ATOM 281 C PRO A 19 0.308 7.346 0.205 0.00 0.00 C +ATOM 282 O PRO A 19 -0.866 7.217 0.563 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.038 5.662 -1.685 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.611 4.494 -0.880 0.00 0.00 C +ATOM 285 CD PRO A 19 0.571 4.046 -0.020 0.00 0.00 C +ATOM 286 HA PRO A 19 1.758 6.771 -1.284 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.808 6.358 -1.956 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.500 5.276 -2.551 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.432 4.815 -0.268 0.00 0.00 H +ATOM 290 2HG PRO A 19 -0.960 3.695 -1.533 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.232 3.772 0.961 0.00 0.00 H +ATOM 292 2HD PRO A 19 1.080 3.221 -0.514 0.00 0.00 H +ATOM 293 N SER A 20 1.081 8.389 0.531 0.00 0.00 N +ATOM 294 CA SER A 20 0.712 9.526 1.401 0.00 0.00 C +ATOM 295 C SER A 20 0.588 9.160 2.890 0.00 0.00 C +ATOM 296 O SER A 20 0.262 10.095 3.652 0.00 0.00 O +ATOM 297 CB SER A 20 -0.566 10.221 0.907 0.00 0.00 C +ATOM 298 OG SER A 20 -0.448 10.583 -0.457 0.00 0.00 O +ATOM 299 OXT SER A 20 0.841 7.989 3.253 0.00 0.00 O +ATOM 300 H SER A 20 2.044 8.336 0.235 0.00 0.00 H +ATOM 301 HA SER A 20 1.510 10.263 1.347 0.00 0.00 H +ATOM 302 1HB SER A 20 -1.397 9.552 1.023 0.00 0.00 H +ATOM 303 2HB SER A 20 -0.739 11.118 1.507 0.00 0.00 H +ATOM 304 HG SER A 20 -1.325 10.595 -0.845 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 6 +ATOM 1 N ASN A 1 -8.386 5.528 0.323 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.252 6.475 0.201 0.00 0.00 C +ATOM 3 C ASN A 1 -5.976 5.793 -0.320 0.00 0.00 C +ATOM 4 O ASN A 1 -4.928 5.981 0.279 0.00 0.00 O +ATOM 5 CB ASN A 1 -6.989 7.168 1.563 0.00 0.00 C +ATOM 6 CG ASN A 1 -8.182 7.971 2.069 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -9.321 7.671 1.737 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -7.956 8.989 2.877 0.00 0.00 N +ATOM 9 1H ASN A 1 -8.680 5.191 -0.583 0.00 0.00 H +ATOM 10 2H ASN A 1 -8.133 4.750 0.917 0.00 0.00 H +ATOM 11 3H ASN A 1 -9.162 6.024 0.757 0.00 0.00 H +ATOM 12 HA ASN A 1 -7.519 7.256 -0.513 0.00 0.00 H +ATOM 13 1HB ASN A 1 -6.753 6.414 2.289 0.00 0.00 H +ATOM 14 2HB ASN A 1 -6.141 7.847 1.464 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -7.025 9.245 3.168 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -8.768 9.497 3.186 0.00 0.00 H +ATOM 17 N LEU A 2 -6.033 4.992 -1.399 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.893 4.279 -2.026 0.00 0.00 C +ATOM 19 C LEU A 2 -4.189 3.209 -1.150 0.00 0.00 C +ATOM 20 O LEU A 2 -3.787 2.161 -1.653 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.898 5.323 -2.592 0.00 0.00 C +ATOM 22 CG LEU A 2 -3.403 5.048 -4.026 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -4.520 5.284 -5.049 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -2.245 5.991 -4.373 0.00 0.00 C +ATOM 25 H LEU A 2 -6.896 4.918 -1.915 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.303 3.724 -2.868 0.00 0.00 H +ATOM 27 1HB LEU A 2 -4.382 6.281 -2.586 0.00 0.00 H +ATOM 28 2HB LEU A 2 -3.041 5.381 -1.923 0.00 0.00 H +ATOM 29 HG LEU A 2 -3.055 4.018 -4.106 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -5.356 4.614 -4.868 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -4.864 6.318 -4.993 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -4.141 5.093 -6.053 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -2.447 7.000 -4.006 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -1.330 5.621 -3.919 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -2.089 6.031 -5.450 0.00 0.00 H +ATOM 36 N TYR A 3 -4.112 3.429 0.165 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.496 2.595 1.193 0.00 0.00 C +ATOM 38 C TYR A 3 -4.014 1.148 1.203 0.00 0.00 C +ATOM 39 O TYR A 3 -3.249 0.231 1.485 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.710 3.279 2.555 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.553 3.084 3.510 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.561 4.078 3.620 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.456 1.903 4.268 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.454 3.878 4.467 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.355 1.701 5.120 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.345 2.682 5.210 0.00 0.00 C +ATOM 47 OH TYR A 3 0.737 2.459 6.003 0.00 0.00 O +ATOM 48 H TYR A 3 -4.356 4.372 0.451 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.424 2.563 0.995 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.843 4.331 2.391 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.629 2.908 3.015 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.654 5.000 3.056 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.225 1.149 4.184 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.299 4.646 4.556 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.263 0.796 5.701 0.00 0.00 H +ATOM 56 HH TYR A 3 1.435 3.096 5.844 0.00 0.00 H +ATOM 57 N ILE A 4 -5.288 0.927 0.844 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.882 -0.413 0.700 0.00 0.00 C +ATOM 59 C ILE A 4 -5.155 -1.216 -0.392 0.00 0.00 C +ATOM 60 O ILE A 4 -4.783 -2.368 -0.166 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.403 -0.333 0.415 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.165 0.597 1.397 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -8.025 -1.739 0.474 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.569 1.925 0.742 0.00 0.00 C +ATOM 65 H ILE A 4 -5.849 1.736 0.639 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.742 -0.945 1.643 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.545 0.041 -0.602 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -9.051 0.094 1.733 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.558 0.797 2.280 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.561 -2.398 -0.261 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.892 -2.168 1.469 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.091 -1.683 0.250 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.690 2.447 0.367 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.256 1.730 -0.083 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.076 2.550 1.478 0.00 0.00 H +ATOM 76 N GLN A 5 -4.919 -0.602 -1.563 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.148 -1.213 -2.650 0.00 0.00 C +ATOM 78 C GLN A 5 -2.698 -1.477 -2.220 0.00 0.00 C +ATOM 79 O GLN A 5 -2.176 -2.563 -2.456 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.189 -0.338 -3.923 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.048 -0.952 -5.043 0.00 0.00 C +ATOM 82 CD GLN A 5 -4.557 -0.530 -6.426 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -3.843 -1.254 -7.098 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -4.900 0.648 -6.907 0.00 0.00 N +ATOM 85 H GLN A 5 -5.147 0.379 -1.642 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.590 -2.184 -2.870 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.595 0.621 -3.666 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.171 -0.226 -4.301 0.00 0.00 H +ATOM 89 1HG GLN A 5 -5.003 -2.022 -4.969 0.00 0.00 H +ATOM 90 2HG GLN A 5 -6.090 -0.657 -4.912 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -5.491 1.299 -6.420 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -4.516 0.824 -7.820 0.00 0.00 H +ATOM 93 N TRP A 6 -2.058 -0.514 -1.548 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.698 -0.699 -1.033 0.00 0.00 C +ATOM 95 C TRP A 6 -0.598 -1.819 0.024 0.00 0.00 C +ATOM 96 O TRP A 6 0.351 -2.603 0.007 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.182 0.633 -0.487 0.00 0.00 C +ATOM 98 CG TRP A 6 1.208 0.559 0.054 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.340 0.584 -0.684 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.636 0.399 1.441 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.434 0.426 0.145 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.060 0.338 1.464 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.968 0.306 2.680 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.793 0.231 2.652 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.692 0.176 3.881 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.098 0.160 3.871 0.00 0.00 C +ATOM 107 H TRP A 6 -2.537 0.370 -1.411 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.056 -0.999 -1.865 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.199 1.355 -1.281 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.845 0.977 0.306 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.372 0.691 -1.760 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.406 0.397 -0.171 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.111 0.343 2.699 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.871 0.201 2.617 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.165 0.101 4.820 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.644 0.086 4.800 0.00 0.00 H +ATOM 117 N LEU A 7 -1.583 -1.947 0.921 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.656 -3.076 1.851 0.00 0.00 C +ATOM 119 C LEU A 7 -1.870 -4.413 1.124 0.00 0.00 C +ATOM 120 O LEU A 7 -1.239 -5.396 1.507 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.744 -2.838 2.914 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.336 -1.840 4.014 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.558 -1.525 4.882 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.236 -2.386 4.934 0.00 0.00 C +ATOM 125 H LEU A 7 -2.308 -1.232 0.953 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.691 -3.164 2.348 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.619 -2.459 2.422 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.984 -3.790 3.391 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.981 -0.918 3.559 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.336 -1.072 4.269 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.942 -2.440 5.333 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.281 -0.829 5.675 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.580 -3.296 5.429 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.333 -2.606 4.369 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.987 -1.645 5.691 0.00 0.00 H +ATOM 136 N LYS A 8 -2.686 -4.452 0.056 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.868 -5.634 -0.809 0.00 0.00 C +ATOM 138 C LYS A 8 -1.553 -6.182 -1.385 0.00 0.00 C +ATOM 139 O LYS A 8 -1.446 -7.398 -1.524 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.855 -5.315 -1.947 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.312 -5.718 -1.691 0.00 0.00 C +ATOM 142 CD LYS A 8 -5.595 -7.194 -2.011 0.00 0.00 C +ATOM 143 CE LYS A 8 -7.083 -7.358 -2.351 0.00 0.00 C +ATOM 144 NZ LYS A 8 -7.467 -8.781 -2.499 0.00 0.00 N +ATOM 145 H LYS A 8 -3.201 -3.604 -0.166 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.277 -6.443 -0.202 0.00 0.00 H +ATOM 147 1HB LYS A 8 -3.830 -4.256 -2.119 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.518 -5.782 -2.874 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.538 -5.544 -0.657 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.933 -5.099 -2.340 0.00 0.00 H +ATOM 151 1HD LYS A 8 -4.999 -7.501 -2.849 0.00 0.00 H +ATOM 152 2HD LYS A 8 -5.322 -7.812 -1.153 0.00 0.00 H +ATOM 153 1HE LYS A 8 -7.668 -6.922 -1.564 0.00 0.00 H +ATOM 154 2HE LYS A 8 -7.274 -6.823 -3.286 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -6.831 -9.251 -3.130 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -7.436 -9.244 -1.601 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -8.406 -8.854 -2.869 0.00 0.00 H +ATOM 158 N ASP A 9 -0.560 -5.331 -1.687 0.00 0.00 N +ATOM 159 CA ASP A 9 0.784 -5.780 -2.096 0.00 0.00 C +ATOM 160 C ASP A 9 1.568 -6.488 -0.965 0.00 0.00 C +ATOM 161 O ASP A 9 2.503 -7.234 -1.258 0.00 0.00 O +ATOM 162 CB ASP A 9 1.632 -4.594 -2.600 0.00 0.00 C +ATOM 163 CG ASP A 9 1.231 -4.011 -3.959 0.00 0.00 C +ATOM 164 OD1 ASP A 9 1.430 -4.722 -4.969 0.00 0.00 O +ATOM 165 OD2 ASP A 9 0.856 -2.815 -4.003 0.00 0.00 O +ATOM 166 H ASP A 9 -0.747 -4.339 -1.618 0.00 0.00 H +ATOM 167 HA ASP A 9 0.686 -6.498 -2.912 0.00 0.00 H +ATOM 168 1HB ASP A 9 1.563 -3.808 -1.872 0.00 0.00 H +ATOM 169 2HB ASP A 9 2.656 -4.948 -2.713 0.00 0.00 H +ATOM 170 N GLY A 10 1.199 -6.278 0.311 0.00 0.00 N +ATOM 171 CA GLY A 10 1.937 -6.750 1.490 0.00 0.00 C +ATOM 172 C GLY A 10 2.431 -5.639 2.432 0.00 0.00 C +ATOM 173 O GLY A 10 3.200 -5.926 3.352 0.00 0.00 O +ATOM 174 H GLY A 10 0.336 -5.769 0.474 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.286 -7.408 2.066 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.807 -7.329 1.179 0.00 0.00 H +ATOM 177 N GLY A 11 2.031 -4.376 2.219 0.00 0.00 N +ATOM 178 CA GLY A 11 2.470 -3.241 3.034 0.00 0.00 C +ATOM 179 C GLY A 11 4.000 -3.062 3.006 0.00 0.00 C +ATOM 180 O GLY A 11 4.575 -3.113 1.914 0.00 0.00 O +ATOM 181 H GLY A 11 1.469 -4.186 1.397 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.015 -2.334 2.636 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.114 -3.391 4.051 0.00 0.00 H +ATOM 184 N PRO A 12 4.686 -2.853 4.152 0.00 0.00 N +ATOM 185 CA PRO A 12 6.138 -2.627 4.199 0.00 0.00 C +ATOM 186 C PRO A 12 6.979 -3.705 3.499 0.00 0.00 C +ATOM 187 O PRO A 12 8.023 -3.398 2.928 0.00 0.00 O +ATOM 188 CB PRO A 12 6.504 -2.546 5.686 0.00 0.00 C +ATOM 189 CG PRO A 12 5.198 -2.156 6.370 0.00 0.00 C +ATOM 190 CD PRO A 12 4.133 -2.817 5.498 0.00 0.00 C +ATOM 191 HA PRO A 12 6.351 -1.666 3.730 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.853 -3.495 6.045 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.286 -1.807 5.866 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.162 -2.534 7.374 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.079 -1.073 6.340 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.931 -3.812 5.845 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.207 -2.241 5.544 0.00 0.00 H +ATOM 198 N SER A 13 6.508 -4.958 3.493 0.00 0.00 N +ATOM 199 CA SER A 13 7.189 -6.103 2.872 0.00 0.00 C +ATOM 200 C SER A 13 7.058 -6.147 1.336 0.00 0.00 C +ATOM 201 O SER A 13 7.435 -7.142 0.722 0.00 0.00 O +ATOM 202 CB SER A 13 6.693 -7.403 3.522 0.00 0.00 C +ATOM 203 OG SER A 13 7.056 -7.403 4.891 0.00 0.00 O +ATOM 204 H SER A 13 5.629 -5.143 3.955 0.00 0.00 H +ATOM 205 HA SER A 13 8.255 -6.026 3.087 0.00 0.00 H +ATOM 206 1HB SER A 13 5.625 -7.465 3.433 0.00 0.00 H +ATOM 207 2HB SER A 13 7.159 -8.260 3.034 0.00 0.00 H +ATOM 208 HG SER A 13 6.918 -8.284 5.253 0.00 0.00 H +ATOM 209 N SER A 14 6.545 -5.077 0.709 0.00 0.00 N +ATOM 210 CA SER A 14 6.283 -4.978 -0.737 0.00 0.00 C +ATOM 211 C SER A 14 7.371 -4.237 -1.526 0.00 0.00 C +ATOM 212 O SER A 14 7.218 -4.034 -2.732 0.00 0.00 O +ATOM 213 CB SER A 14 4.974 -4.222 -0.999 0.00 0.00 C +ATOM 214 OG SER A 14 3.964 -4.544 -0.082 0.00 0.00 O +ATOM 215 H SER A 14 6.237 -4.313 1.299 0.00 0.00 H +ATOM 216 HA SER A 14 6.178 -5.981 -1.151 0.00 0.00 H +ATOM 217 1HB SER A 14 5.169 -3.169 -0.937 0.00 0.00 H +ATOM 218 2HB SER A 14 4.638 -4.447 -2.011 0.00 0.00 H +ATOM 219 HG SER A 14 4.139 -4.000 0.726 0.00 0.00 H +ATOM 220 N GLY A 15 8.414 -3.725 -0.859 0.00 0.00 N +ATOM 221 CA GLY A 15 9.471 -2.894 -1.454 0.00 0.00 C +ATOM 222 C GLY A 15 9.041 -1.455 -1.795 0.00 0.00 C +ATOM 223 O GLY A 15 9.819 -0.525 -1.599 0.00 0.00 O +ATOM 224 H GLY A 15 8.450 -3.903 0.136 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.311 -2.842 -0.764 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.822 -3.367 -2.372 0.00 0.00 H +ATOM 227 N ARG A 16 7.814 -1.262 -2.297 0.00 0.00 N +ATOM 228 CA ARG A 16 7.226 0.051 -2.611 0.00 0.00 C +ATOM 229 C ARG A 16 6.816 0.830 -1.338 0.00 0.00 C +ATOM 230 O ARG A 16 6.195 0.243 -0.447 0.00 0.00 O +ATOM 231 CB ARG A 16 6.050 -0.120 -3.595 0.00 0.00 C +ATOM 232 CG ARG A 16 4.880 -0.960 -3.052 0.00 0.00 C +ATOM 233 CD ARG A 16 3.737 -1.115 -4.058 0.00 0.00 C +ATOM 234 NE ARG A 16 4.012 -2.181 -5.038 0.00 0.00 N +ATOM 235 CZ ARG A 16 3.322 -2.423 -6.147 0.00 0.00 C +ATOM 236 NH1 ARG A 16 2.338 -1.649 -6.533 0.00 0.00 N +ATOM 237 NH2 ARG A 16 3.618 -3.461 -6.892 0.00 0.00 N +ATOM 238 H ARG A 16 7.281 -2.107 -2.474 0.00 0.00 H +ATOM 239 HA ARG A 16 8.002 0.620 -3.123 0.00 0.00 H +ATOM 240 1HB ARG A 16 5.676 0.855 -3.843 0.00 0.00 H +ATOM 241 2HB ARG A 16 6.426 -0.587 -4.506 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.248 -1.936 -2.800 0.00 0.00 H +ATOM 243 2HG ARG A 16 4.474 -0.469 -2.174 0.00 0.00 H +ATOM 244 1HD ARG A 16 2.836 -1.356 -3.526 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.570 -0.162 -4.563 0.00 0.00 H +ATOM 246 HE ARG A 16 4.727 -2.848 -4.801 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 1.964 -1.052 -5.816 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 1.772 -1.893 -7.322 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 4.226 -4.165 -6.517 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 3.002 -3.699 -7.645 0.00 0.00 H +ATOM 251 N PRO A 17 7.097 2.147 -1.240 0.00 0.00 N +ATOM 252 CA PRO A 17 6.733 2.965 -0.077 0.00 0.00 C +ATOM 253 C PRO A 17 5.211 3.205 0.012 0.00 0.00 C +ATOM 254 O PRO A 17 4.514 3.057 -0.995 0.00 0.00 O +ATOM 255 CB PRO A 17 7.499 4.279 -0.266 0.00 0.00 C +ATOM 256 CG PRO A 17 7.601 4.413 -1.783 0.00 0.00 C +ATOM 257 CD PRO A 17 7.764 2.966 -2.245 0.00 0.00 C +ATOM 258 HA PRO A 17 7.073 2.472 0.834 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.958 5.103 0.157 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.500 4.183 0.158 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.711 4.851 -2.192 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.451 5.031 -2.080 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.305 2.827 -3.205 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.823 2.707 -2.277 0.00 0.00 H +ATOM 265 N PRO A 18 4.682 3.595 1.190 0.00 0.00 N +ATOM 266 CA PRO A 18 3.257 3.860 1.368 0.00 0.00 C +ATOM 267 C PRO A 18 2.815 5.129 0.616 0.00 0.00 C +ATOM 268 O PRO A 18 3.586 6.086 0.526 0.00 0.00 O +ATOM 269 CB PRO A 18 3.049 4.007 2.879 0.00 0.00 C +ATOM 270 CG PRO A 18 4.407 4.496 3.377 0.00 0.00 C +ATOM 271 CD PRO A 18 5.393 3.792 2.447 0.00 0.00 C +ATOM 272 HA PRO A 18 2.691 3.004 1.010 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.280 4.725 3.093 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.830 3.031 3.313 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.488 5.562 3.288 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.575 4.231 4.423 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.262 4.402 2.293 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.666 2.823 2.864 0.00 0.00 H +ATOM 279 N PRO A 19 1.564 5.179 0.116 0.00 0.00 N +ATOM 280 CA PRO A 19 1.048 6.326 -0.630 0.00 0.00 C +ATOM 281 C PRO A 19 0.603 7.495 0.262 0.00 0.00 C +ATOM 282 O PRO A 19 0.510 8.619 -0.227 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.136 5.763 -1.415 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.683 4.666 -0.501 0.00 0.00 C +ATOM 285 CD PRO A 19 0.585 4.100 0.134 0.00 0.00 C +ATOM 286 HA PRO A 19 1.801 6.695 -1.328 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.875 6.521 -1.589 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.239 5.311 -2.333 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.340 5.073 0.243 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.221 3.904 -1.064 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.390 3.791 1.143 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.959 3.279 -0.477 0.00 0.00 H +ATOM 293 N SER A 20 0.367 7.228 1.556 0.00 0.00 N +ATOM 294 CA SER A 20 -0.233 8.139 2.544 0.00 0.00 C +ATOM 295 C SER A 20 -1.656 8.585 2.160 0.00 0.00 C +ATOM 296 O SER A 20 -2.384 7.708 1.628 0.00 0.00 O +ATOM 297 CB SER A 20 0.737 9.297 2.810 0.00 0.00 C +ATOM 298 OG SER A 20 0.750 9.605 4.190 0.00 0.00 O +ATOM 299 OXT SER A 20 -2.026 9.739 2.451 0.00 0.00 O +ATOM 300 H SER A 20 0.453 6.262 1.817 0.00 0.00 H +ATOM 301 HA SER A 20 -0.350 7.592 3.476 0.00 0.00 H +ATOM 302 1HB SER A 20 1.724 9.013 2.499 0.00 0.00 H +ATOM 303 2HB SER A 20 0.448 10.165 2.214 0.00 0.00 H +ATOM 304 HG SER A 20 0.692 10.559 4.282 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 7 +ATOM 1 N ASN A 1 -8.903 5.528 -0.196 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.549 5.998 -0.581 0.00 0.00 C +ATOM 3 C ASN A 1 -6.760 4.831 -1.189 0.00 0.00 C +ATOM 4 O ASN A 1 -7.247 3.705 -1.144 0.00 0.00 O +ATOM 5 CB ASN A 1 -6.831 6.647 0.620 0.00 0.00 C +ATOM 6 CG ASN A 1 -5.684 7.538 0.154 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -4.583 7.063 -0.078 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -5.924 8.815 -0.078 0.00 0.00 N +ATOM 9 1H ASN A 1 -9.364 5.129 -1.005 0.00 0.00 H +ATOM 10 2H ASN A 1 -8.821 4.800 0.502 0.00 0.00 H +ATOM 11 3H ASN A 1 -9.457 6.290 0.168 0.00 0.00 H +ATOM 12 HA ASN A 1 -7.661 6.757 -1.358 0.00 0.00 H +ATOM 13 1HB ASN A 1 -7.535 7.240 1.171 0.00 0.00 H +ATOM 14 2HB ASN A 1 -6.437 5.876 1.282 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -6.803 9.269 0.111 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -5.123 9.345 -0.388 0.00 0.00 H +ATOM 17 N LEU A 2 -5.566 5.065 -1.745 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.705 4.017 -2.308 0.00 0.00 C +ATOM 19 C LEU A 2 -4.063 3.108 -1.244 0.00 0.00 C +ATOM 20 O LEU A 2 -3.570 2.036 -1.587 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.636 4.665 -3.218 0.00 0.00 C +ATOM 22 CG LEU A 2 -3.984 4.537 -4.715 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -3.137 5.490 -5.557 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -3.737 3.110 -5.216 0.00 0.00 C +ATOM 25 H LEU A 2 -5.153 5.991 -1.653 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.332 3.363 -2.913 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.557 5.706 -2.970 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.666 4.195 -3.051 0.00 0.00 H +ATOM 29 HG LEU A 2 -5.035 4.787 -4.864 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -3.377 6.522 -5.297 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -2.077 5.308 -5.382 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -3.356 5.339 -6.615 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -2.687 2.842 -5.096 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -4.350 2.412 -4.658 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -4.007 3.032 -6.270 0.00 0.00 H +ATOM 36 N TYR A 3 -4.102 3.487 0.042 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.503 2.730 1.149 0.00 0.00 C +ATOM 38 C TYR A 3 -3.977 1.265 1.216 0.00 0.00 C +ATOM 39 O TYR A 3 -3.168 0.369 1.448 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.768 3.466 2.474 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.672 3.279 3.509 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.783 4.339 3.784 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.536 2.057 4.196 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.765 4.177 4.741 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.523 1.895 5.162 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.640 2.961 5.441 0.00 0.00 C +ATOM 47 OH TYR A 3 0.309 2.837 6.407 0.00 0.00 O +ATOM 48 H TYR A 3 -4.453 4.414 0.232 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.424 2.713 0.990 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.861 4.514 2.266 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.720 3.136 2.894 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.890 5.287 3.275 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.211 1.241 3.988 0.00 0.00 H +ATOM 54 HE1 TYR A 3 -0.083 4.982 4.975 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.418 0.959 5.689 0.00 0.00 H +ATOM 56 HH TYR A 3 0.037 2.243 7.107 0.00 0.00 H +ATOM 57 N ILE A 4 -5.269 1.004 0.959 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.833 -0.356 0.888 0.00 0.00 C +ATOM 59 C ILE A 4 -5.161 -1.164 -0.238 0.00 0.00 C +ATOM 60 O ILE A 4 -4.772 -2.318 -0.049 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.371 -0.313 0.696 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.110 0.552 1.752 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.954 -1.737 0.753 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.509 1.938 1.232 0.00 0.00 C +ATOM 65 H ILE A 4 -5.872 1.790 0.762 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.619 -0.864 1.831 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.587 0.085 -0.297 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -8.999 0.033 2.055 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.496 0.664 2.647 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.517 -2.368 -0.021 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.761 -2.183 1.729 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.031 -1.704 0.581 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.626 2.563 1.121 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.024 1.846 0.274 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.188 2.410 1.945 0.00 0.00 H +ATOM 76 N GLN A 5 -5.003 -0.544 -1.411 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.375 -1.125 -2.597 0.00 0.00 C +ATOM 78 C GLN A 5 -2.869 -1.353 -2.405 0.00 0.00 C +ATOM 79 O GLN A 5 -2.354 -2.357 -2.886 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.661 -0.216 -3.809 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.379 -0.927 -4.966 0.00 0.00 C +ATOM 82 CD GLN A 5 -4.417 -1.485 -6.011 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -4.226 -0.906 -7.068 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -3.781 -2.614 -5.772 0.00 0.00 N +ATOM 85 H GLN A 5 -5.256 0.433 -1.455 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.826 -2.102 -2.768 0.00 0.00 H +ATOM 87 1HB GLN A 5 -5.275 0.600 -3.481 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.731 0.222 -4.174 0.00 0.00 H +ATOM 89 1HG GLN A 5 -5.955 -1.738 -4.564 0.00 0.00 H +ATOM 90 2HG GLN A 5 -6.017 -0.197 -5.466 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -3.799 -3.091 -4.886 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -3.166 -2.885 -6.520 0.00 0.00 H +ATOM 93 N TRP A 6 -2.181 -0.471 -1.666 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.803 -0.688 -1.216 0.00 0.00 C +ATOM 95 C TRP A 6 -0.702 -1.871 -0.236 0.00 0.00 C +ATOM 96 O TRP A 6 0.137 -2.753 -0.420 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.253 0.612 -0.609 0.00 0.00 C +ATOM 98 CG TRP A 6 1.148 0.524 -0.079 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.275 0.502 -0.828 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.590 0.428 1.311 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.377 0.391 0.000 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.013 0.346 1.324 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.937 0.410 2.563 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.756 0.265 2.509 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.672 0.321 3.762 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.077 0.254 3.738 0.00 0.00 C +ATOM 107 H TRP A 6 -2.666 0.378 -1.389 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.189 -0.942 -2.080 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.274 1.369 -1.369 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.902 0.932 0.205 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.303 0.552 -1.909 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.354 0.366 -0.301 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.141 0.482 2.594 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.833 0.212 2.461 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.154 0.320 4.711 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.633 0.202 4.663 0.00 0.00 H +ATOM 117 N LEU A 7 -1.584 -1.939 0.773 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.618 -3.061 1.719 0.00 0.00 C +ATOM 119 C LEU A 7 -1.896 -4.418 1.055 0.00 0.00 C +ATOM 120 O LEU A 7 -1.383 -5.420 1.551 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.638 -2.803 2.843 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.158 -1.828 3.935 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.332 -1.509 4.865 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.029 -2.411 4.793 0.00 0.00 C +ATOM 125 H LEU A 7 -2.238 -1.169 0.902 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.625 -3.152 2.159 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.528 -2.398 2.401 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.875 -3.753 3.326 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.813 -0.903 3.475 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.138 -1.046 4.295 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.701 -2.424 5.328 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.014 -0.822 5.647 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.366 -3.322 5.290 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.162 -2.644 4.181 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.726 -1.685 5.547 0.00 0.00 H +ATOM 136 N LYS A 8 -2.649 -4.469 -0.060 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.926 -5.712 -0.805 0.00 0.00 C +ATOM 138 C LYS A 8 -1.673 -6.493 -1.213 0.00 0.00 C +ATOM 139 O LYS A 8 -1.747 -7.718 -1.261 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.745 -5.435 -2.077 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.245 -5.187 -1.834 0.00 0.00 C +ATOM 142 CD LYS A 8 -6.112 -6.160 -2.652 0.00 0.00 C +ATOM 143 CE LYS A 8 -6.013 -7.607 -2.144 0.00 0.00 C +ATOM 144 NZ LYS A 8 -6.775 -7.803 -0.889 0.00 0.00 N +ATOM 145 H LYS A 8 -3.091 -3.603 -0.351 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.486 -6.385 -0.157 0.00 0.00 H +ATOM 147 1HB LYS A 8 -3.336 -4.566 -2.556 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.629 -6.287 -2.748 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.457 -5.322 -0.791 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.483 -4.171 -2.145 0.00 0.00 H +ATOM 151 1HD LYS A 8 -7.135 -5.843 -2.591 0.00 0.00 H +ATOM 152 2HD LYS A 8 -5.787 -6.129 -3.694 0.00 0.00 H +ATOM 153 1HE LYS A 8 -6.405 -8.266 -2.895 0.00 0.00 H +ATOM 154 2HE LYS A 8 -4.957 -7.857 -1.989 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -6.431 -7.175 -0.174 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -7.755 -7.610 -1.046 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -6.676 -8.755 -0.564 0.00 0.00 H +ATOM 158 N ASP A 9 -0.575 -5.806 -1.542 0.00 0.00 N +ATOM 159 CA ASP A 9 0.679 -6.439 -1.960 0.00 0.00 C +ATOM 160 C ASP A 9 1.407 -7.073 -0.759 0.00 0.00 C +ATOM 161 O ASP A 9 1.771 -8.246 -0.798 0.00 0.00 O +ATOM 162 CB ASP A 9 1.529 -5.384 -2.684 0.00 0.00 C +ATOM 163 CG ASP A 9 2.629 -6.016 -3.539 0.00 0.00 C +ATOM 164 OD1 ASP A 9 2.415 -6.083 -4.770 0.00 0.00 O +ATOM 165 OD2 ASP A 9 3.661 -6.415 -2.960 0.00 0.00 O +ATOM 166 H ASP A 9 -0.608 -4.796 -1.483 0.00 0.00 H +ATOM 167 HA ASP A 9 0.451 -7.236 -2.670 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.890 -4.801 -3.319 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.960 -4.694 -1.962 0.00 0.00 H +ATOM 170 N GLY A 10 1.538 -6.316 0.338 0.00 0.00 N +ATOM 171 CA GLY A 10 2.154 -6.771 1.590 0.00 0.00 C +ATOM 172 C GLY A 10 2.656 -5.655 2.516 0.00 0.00 C +ATOM 173 O GLY A 10 3.600 -5.875 3.278 0.00 0.00 O +ATOM 174 H GLY A 10 1.219 -5.364 0.236 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.421 -7.360 2.140 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.998 -7.420 1.354 0.00 0.00 H +ATOM 177 N GLY A 11 2.069 -4.451 2.456 0.00 0.00 N +ATOM 178 CA GLY A 11 2.511 -3.295 3.240 0.00 0.00 C +ATOM 179 C GLY A 11 4.009 -2.997 3.049 0.00 0.00 C +ATOM 180 O GLY A 11 4.473 -2.994 1.904 0.00 0.00 O +ATOM 181 H GLY A 11 1.299 -4.330 1.814 0.00 0.00 H +ATOM 182 1HA GLY A 11 1.950 -2.415 2.922 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.285 -3.490 4.287 0.00 0.00 H +ATOM 184 N PRO A 12 4.798 -2.757 4.119 0.00 0.00 N +ATOM 185 CA PRO A 12 6.237 -2.490 4.008 0.00 0.00 C +ATOM 186 C PRO A 12 7.033 -3.579 3.271 0.00 0.00 C +ATOM 187 O PRO A 12 8.035 -3.275 2.626 0.00 0.00 O +ATOM 188 CB PRO A 12 6.745 -2.333 5.447 0.00 0.00 C +ATOM 189 CG PRO A 12 5.496 -1.973 6.248 0.00 0.00 C +ATOM 190 CD PRO A 12 4.382 -2.715 5.512 0.00 0.00 C +ATOM 191 HA PRO A 12 6.371 -1.546 3.479 0.00 0.00 H +ATOM 192 1HB PRO A 12 7.173 -3.251 5.802 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.505 -1.553 5.517 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.579 -2.312 7.263 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.320 -0.898 6.189 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.273 -3.709 5.901 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.437 -2.188 5.641 0.00 0.00 H +ATOM 198 N SER A 13 6.580 -4.841 3.318 0.00 0.00 N +ATOM 199 CA SER A 13 7.226 -5.980 2.655 0.00 0.00 C +ATOM 200 C SER A 13 6.995 -6.022 1.132 0.00 0.00 C +ATOM 201 O SER A 13 7.473 -6.945 0.480 0.00 0.00 O +ATOM 202 CB SER A 13 6.775 -7.286 3.323 0.00 0.00 C +ATOM 203 OG SER A 13 7.214 -7.315 4.671 0.00 0.00 O +ATOM 204 H SER A 13 5.719 -5.035 3.818 0.00 0.00 H +ATOM 205 HA SER A 13 8.303 -5.894 2.797 0.00 0.00 H +ATOM 206 1HB SER A 13 5.704 -7.348 3.296 0.00 0.00 H +ATOM 207 2HB SER A 13 7.200 -8.143 2.797 0.00 0.00 H +ATOM 208 HG SER A 13 8.172 -7.390 4.683 0.00 0.00 H +ATOM 209 N SER A 14 6.312 -5.020 0.559 0.00 0.00 N +ATOM 210 CA SER A 14 6.003 -4.909 -0.880 0.00 0.00 C +ATOM 211 C SER A 14 7.153 -4.342 -1.729 0.00 0.00 C +ATOM 212 O SER A 14 7.036 -4.271 -2.950 0.00 0.00 O +ATOM 213 CB SER A 14 4.797 -3.981 -1.103 0.00 0.00 C +ATOM 214 OG SER A 14 3.761 -4.194 -0.169 0.00 0.00 O +ATOM 215 H SER A 14 5.943 -4.308 1.175 0.00 0.00 H +ATOM 216 HA SER A 14 5.743 -5.896 -1.266 0.00 0.00 H +ATOM 217 1HB SER A 14 5.128 -2.964 -1.021 0.00 0.00 H +ATOM 218 2HB SER A 14 4.414 -4.137 -2.112 0.00 0.00 H +ATOM 219 HG SER A 14 4.006 -3.709 0.659 0.00 0.00 H +ATOM 220 N GLY A 15 8.240 -3.857 -1.110 0.00 0.00 N +ATOM 221 CA GLY A 15 9.347 -3.207 -1.825 0.00 0.00 C +ATOM 222 C GLY A 15 9.072 -1.761 -2.273 0.00 0.00 C +ATOM 223 O GLY A 15 9.838 -1.222 -3.067 0.00 0.00 O +ATOM 224 H GLY A 15 8.290 -3.959 -0.106 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.231 -3.198 -1.187 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.588 -3.789 -2.715 0.00 0.00 H +ATOM 227 N ARG A 16 7.994 -1.127 -1.781 0.00 0.00 N +ATOM 228 CA ARG A 16 7.572 0.231 -2.153 0.00 0.00 C +ATOM 229 C ARG A 16 6.983 0.981 -0.944 0.00 0.00 C +ATOM 230 O ARG A 16 6.181 0.382 -0.224 0.00 0.00 O +ATOM 231 CB ARG A 16 6.533 0.117 -3.285 0.00 0.00 C +ATOM 232 CG ARG A 16 6.200 1.481 -3.901 0.00 0.00 C +ATOM 233 CD ARG A 16 5.147 1.363 -5.008 0.00 0.00 C +ATOM 234 NE ARG A 16 5.045 2.615 -5.780 0.00 0.00 N +ATOM 235 CZ ARG A 16 4.495 3.765 -5.404 0.00 0.00 C +ATOM 236 NH1 ARG A 16 3.939 3.937 -4.225 0.00 0.00 N +ATOM 237 NH2 ARG A 16 4.510 4.784 -6.232 0.00 0.00 N +ATOM 238 H ARG A 16 7.425 -1.634 -1.117 0.00 0.00 H +ATOM 239 HA ARG A 16 8.445 0.765 -2.527 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.925 -0.523 -4.052 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.621 -0.343 -2.899 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.824 2.127 -3.131 0.00 0.00 H +ATOM 243 2HG ARG A 16 7.111 1.904 -4.324 0.00 0.00 H +ATOM 244 1HD ARG A 16 5.422 0.565 -5.670 0.00 0.00 H +ATOM 245 2HD ARG A 16 4.180 1.105 -4.573 0.00 0.00 H +ATOM 246 HE ARG A 16 5.452 2.594 -6.699 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 3.987 3.199 -3.541 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 3.537 4.819 -3.965 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 4.943 4.701 -7.136 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 4.103 5.659 -5.956 0.00 0.00 H +ATOM 251 N PRO A 17 7.298 2.279 -0.734 0.00 0.00 N +ATOM 252 CA PRO A 17 6.723 3.073 0.357 0.00 0.00 C +ATOM 253 C PRO A 17 5.203 3.301 0.202 0.00 0.00 C +ATOM 254 O PRO A 17 4.670 3.166 -0.908 0.00 0.00 O +ATOM 255 CB PRO A 17 7.497 4.399 0.343 0.00 0.00 C +ATOM 256 CG PRO A 17 7.943 4.539 -1.109 0.00 0.00 C +ATOM 257 CD PRO A 17 8.231 3.093 -1.505 0.00 0.00 C +ATOM 258 HA PRO A 17 6.912 2.560 1.300 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.863 5.216 0.629 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.374 4.317 0.985 0.00 0.00 H +ATOM 261 1HG PRO A 17 7.164 4.960 -1.715 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.827 5.172 -1.206 0.00 0.00 H +ATOM 263 1HD PRO A 17 8.069 2.954 -2.556 0.00 0.00 H +ATOM 264 2HD PRO A 17 9.253 2.834 -1.225 0.00 0.00 H +ATOM 265 N PRO A 18 4.505 3.662 1.301 0.00 0.00 N +ATOM 266 CA PRO A 18 3.065 3.925 1.293 0.00 0.00 C +ATOM 267 C PRO A 18 2.700 5.218 0.535 0.00 0.00 C +ATOM 268 O PRO A 18 3.563 6.066 0.303 0.00 0.00 O +ATOM 269 CB PRO A 18 2.661 4.003 2.774 0.00 0.00 C +ATOM 270 CG PRO A 18 3.933 4.476 3.472 0.00 0.00 C +ATOM 271 CD PRO A 18 5.039 3.819 2.649 0.00 0.00 C +ATOM 272 HA PRO A 18 2.557 3.083 0.827 0.00 0.00 H +ATOM 273 1HB PRO A 18 1.863 4.706 2.916 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.402 3.008 3.132 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.014 5.546 3.443 0.00 0.00 H +ATOM 276 2HG PRO A 18 3.962 4.161 4.516 0.00 0.00 H +ATOM 277 1HD PRO A 18 5.912 4.443 2.633 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.271 2.838 3.065 0.00 0.00 H +ATOM 279 N PRO A 19 1.420 5.389 0.147 0.00 0.00 N +ATOM 280 CA PRO A 19 0.934 6.590 -0.541 0.00 0.00 C +ATOM 281 C PRO A 19 0.630 7.773 0.396 0.00 0.00 C +ATOM 282 O PRO A 19 0.546 8.904 -0.075 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.347 6.136 -1.247 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.893 5.051 -0.317 0.00 0.00 C +ATOM 285 CD PRO A 19 0.371 4.378 0.209 0.00 0.00 C +ATOM 286 HA PRO A 19 1.659 6.921 -1.282 0.00 0.00 H +ATOM 287 1HB PRO A 19 -1.043 6.948 -1.342 0.00 0.00 H +ATOM 288 2HB PRO A 19 -0.093 5.696 -2.212 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.462 5.481 0.484 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.521 4.344 -0.854 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.226 4.052 1.221 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.641 3.547 -0.443 0.00 0.00 H +ATOM 293 N SER A 20 0.436 7.512 1.697 0.00 0.00 N +ATOM 294 CA SER A 20 0.332 8.504 2.776 0.00 0.00 C +ATOM 295 C SER A 20 1.687 8.700 3.451 0.00 0.00 C +ATOM 296 O SER A 20 2.070 9.878 3.606 0.00 0.00 O +ATOM 297 CB SER A 20 -0.673 8.043 3.830 0.00 0.00 C +ATOM 298 OG SER A 20 -1.935 7.948 3.212 0.00 0.00 O +ATOM 299 OXT SER A 20 2.277 7.664 3.828 0.00 0.00 O +ATOM 300 H SER A 20 0.578 6.559 1.993 0.00 0.00 H +ATOM 301 HA SER A 20 0.032 9.475 2.381 0.00 0.00 H +ATOM 302 1HB SER A 20 -0.383 7.085 4.216 0.00 0.00 H +ATOM 303 2HB SER A 20 -0.705 8.762 4.652 0.00 0.00 H +ATOM 304 HG SER A 20 -1.800 8.230 2.302 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 8 +ATOM 1 N ASN A 1 -8.769 4.941 0.058 0.00 0.00 N +ATOM 2 CA ASN A 1 -8.628 3.743 -0.810 0.00 0.00 C +ATOM 3 C ASN A 1 -7.194 3.417 -1.223 0.00 0.00 C +ATOM 4 O ASN A 1 -6.825 2.255 -1.104 0.00 0.00 O +ATOM 5 CB ASN A 1 -9.576 3.798 -2.012 0.00 0.00 C +ATOM 6 CG ASN A 1 -10.980 3.563 -1.485 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -11.581 4.475 -0.943 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -11.465 2.335 -1.495 0.00 0.00 N +ATOM 9 1H ASN A 1 -8.177 4.864 0.873 0.00 0.00 H +ATOM 10 2H ASN A 1 -8.539 5.782 -0.450 0.00 0.00 H +ATOM 11 3H ASN A 1 -9.736 5.016 0.359 0.00 0.00 H +ATOM 12 HA ASN A 1 -8.940 2.881 -0.218 0.00 0.00 H +ATOM 13 1HB ASN A 1 -9.516 4.760 -2.484 0.00 0.00 H +ATOM 14 2HB ASN A 1 -9.322 3.021 -2.735 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -10.980 1.548 -1.895 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -12.387 2.236 -1.101 0.00 0.00 H +ATOM 17 N LEU A 2 -6.386 4.385 -1.677 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.979 4.182 -2.071 0.00 0.00 C +ATOM 19 C LEU A 2 -4.170 3.301 -1.091 0.00 0.00 C +ATOM 20 O LEU A 2 -3.510 2.351 -1.513 0.00 0.00 O +ATOM 21 CB LEU A 2 -4.298 5.547 -2.330 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.562 6.652 -1.277 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -3.311 7.480 -1.001 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -5.661 7.624 -1.728 0.00 0.00 C +ATOM 25 H LEU A 2 -6.742 5.314 -1.830 0.00 0.00 H +ATOM 26 HA LEU A 2 -4.973 3.640 -3.018 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.239 5.382 -2.373 0.00 0.00 H +ATOM 28 2HB LEU A 2 -4.613 5.914 -3.308 0.00 0.00 H +ATOM 29 HG LEU A 2 -4.870 6.194 -0.336 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -2.556 6.855 -0.534 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -2.907 7.891 -1.928 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -3.544 8.302 -0.323 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -5.277 8.270 -2.519 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -6.532 7.099 -2.108 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -5.957 8.251 -0.887 0.00 0.00 H +ATOM 36 N TYR A 3 -4.272 3.566 0.214 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.591 2.791 1.257 0.00 0.00 C +ATOM 38 C TYR A 3 -4.035 1.316 1.320 0.00 0.00 C +ATOM 39 O TYR A 3 -3.216 0.439 1.587 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.809 3.489 2.607 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.680 3.265 3.592 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.676 4.243 3.732 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.635 2.094 4.373 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.650 4.078 4.679 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.601 1.916 5.312 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.618 2.916 5.478 0.00 0.00 C +ATOM 47 OH TYR A 3 0.344 2.765 6.428 0.00 0.00 O +ATOM 48 H TYR A 3 -4.793 4.381 0.493 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.522 2.805 1.039 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.904 4.544 2.433 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.748 3.153 3.047 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.691 5.139 3.130 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.397 1.337 4.260 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.099 4.851 4.791 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.558 1.031 5.929 0.00 0.00 H +ATOM 56 HH TYR A 3 0.794 3.595 6.593 0.00 0.00 H +ATOM 57 N ILE A 4 -5.312 1.025 1.029 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.855 -0.341 0.979 0.00 0.00 C +ATOM 59 C ILE A 4 -5.188 -1.123 -0.163 0.00 0.00 C +ATOM 60 O ILE A 4 -4.740 -2.254 0.031 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.398 -0.328 0.820 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.143 0.621 1.794 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.976 -1.749 0.938 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -7.792 0.462 3.281 0.00 0.00 C +ATOM 65 H ILE A 4 -5.901 1.775 0.693 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.609 -0.846 1.915 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.635 0.015 -0.186 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -7.917 1.630 1.508 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -9.215 0.465 1.676 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.579 -2.387 0.147 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.724 -2.190 1.903 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.062 -1.721 0.834 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.711 -0.590 3.551 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -6.848 0.965 3.496 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -8.578 0.918 3.885 0.00 0.00 H +ATOM 76 N GLN A 5 -5.075 -0.498 -1.343 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.362 -1.071 -2.489 0.00 0.00 C +ATOM 78 C GLN A 5 -2.867 -1.283 -2.198 0.00 0.00 C +ATOM 79 O GLN A 5 -2.320 -2.311 -2.590 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.555 -0.198 -3.737 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.995 -0.248 -4.266 0.00 0.00 C +ATOM 82 CD GLN A 5 -6.126 0.517 -5.579 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -5.978 -0.031 -6.658 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -6.401 1.806 -5.540 0.00 0.00 N +ATOM 85 H GLN A 5 -5.445 0.441 -1.413 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.782 -2.057 -2.696 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.314 0.818 -3.488 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.891 -0.565 -4.522 0.00 0.00 H +ATOM 89 1HG GLN A 5 -6.273 -1.272 -4.428 0.00 0.00 H +ATOM 90 2HG GLN A 5 -6.680 0.175 -3.530 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -6.520 2.309 -4.682 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -6.457 2.229 -6.452 0.00 0.00 H +ATOM 93 N TRP A 6 -2.207 -0.362 -1.483 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.824 -0.567 -1.033 0.00 0.00 C +ATOM 95 C TRP A 6 -0.685 -1.753 -0.064 0.00 0.00 C +ATOM 96 O TRP A 6 0.203 -2.588 -0.244 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.276 0.722 -0.418 0.00 0.00 C +ATOM 98 CG TRP A 6 1.118 0.612 0.126 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.254 0.594 -0.609 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.544 0.501 1.519 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.347 0.461 0.227 0.00 0.00 N +ATOM 102 CE2 TRP A 6 2.967 0.413 1.548 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.878 0.488 2.764 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.697 0.331 2.741 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.600 0.402 3.971 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.004 0.331 3.961 0.00 0.00 C +ATOM 107 H TRP A 6 -2.689 0.503 -1.249 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.214 -0.807 -1.905 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.281 1.482 -1.175 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.933 1.043 0.389 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.293 0.681 -1.686 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.326 0.458 -0.069 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.200 0.564 2.787 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.776 0.281 2.705 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.071 0.411 4.914 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.548 0.291 4.893 0.00 0.00 H +ATOM 117 N LEU A 7 -1.580 -1.874 0.927 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.599 -3.031 1.829 0.00 0.00 C +ATOM 119 C LEU A 7 -1.786 -4.356 1.073 0.00 0.00 C +ATOM 120 O LEU A 7 -1.124 -5.333 1.422 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.674 -2.852 2.916 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.324 -1.798 3.986 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.552 -1.544 4.867 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.168 -2.243 4.890 0.00 0.00 C +ATOM 125 H LEU A 7 -2.270 -1.136 1.054 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.625 -3.099 2.308 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.588 -2.556 2.439 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.827 -3.808 3.419 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.045 -0.863 3.506 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.374 -1.176 4.252 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.856 -2.467 5.361 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.318 -0.796 5.624 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.414 -3.187 5.378 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.257 -2.363 4.309 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.985 -1.485 5.652 0.00 0.00 H +ATOM 136 N LYS A 8 -2.609 -4.385 0.009 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.835 -5.565 -0.847 0.00 0.00 C +ATOM 138 C LYS A 8 -1.558 -6.137 -1.482 0.00 0.00 C +ATOM 139 O LYS A 8 -1.510 -7.335 -1.746 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.872 -5.210 -1.927 0.00 0.00 C +ATOM 141 CG LYS A 8 -4.472 -6.419 -2.672 0.00 0.00 C +ATOM 142 CD LYS A 8 -3.967 -6.562 -4.118 0.00 0.00 C +ATOM 143 CE LYS A 8 -4.912 -7.488 -4.895 0.00 0.00 C +ATOM 144 NZ LYS A 8 -4.381 -7.814 -6.240 0.00 0.00 N +ATOM 145 H LYS A 8 -3.146 -3.541 -0.174 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.247 -6.357 -0.218 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.675 -4.677 -1.456 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.417 -4.531 -2.647 0.00 0.00 H +ATOM 149 1HG LYS A 8 -4.216 -7.311 -2.133 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.554 -6.284 -2.697 0.00 0.00 H +ATOM 151 1HD LYS A 8 -3.944 -5.597 -4.587 0.00 0.00 H +ATOM 152 2HD LYS A 8 -2.954 -6.968 -4.111 0.00 0.00 H +ATOM 153 1HE LYS A 8 -5.039 -8.398 -4.342 0.00 0.00 H +ATOM 154 2HE LYS A 8 -5.879 -6.986 -4.990 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -4.156 -6.967 -6.745 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -3.540 -8.372 -6.153 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -5.066 -8.339 -6.770 0.00 0.00 H +ATOM 158 N ASP A 9 -0.531 -5.310 -1.709 0.00 0.00 N +ATOM 159 CA ASP A 9 0.782 -5.753 -2.199 0.00 0.00 C +ATOM 160 C ASP A 9 1.608 -6.478 -1.111 0.00 0.00 C +ATOM 161 O ASP A 9 2.514 -7.238 -1.445 0.00 0.00 O +ATOM 162 CB ASP A 9 1.552 -4.536 -2.756 0.00 0.00 C +ATOM 163 CG ASP A 9 2.243 -4.819 -4.098 0.00 0.00 C +ATOM 164 OD1 ASP A 9 3.496 -4.834 -4.151 0.00 0.00 O +ATOM 165 OD2 ASP A 9 1.520 -4.894 -5.114 0.00 0.00 O +ATOM 166 H ASP A 9 -0.652 -4.327 -1.493 0.00 0.00 H +ATOM 167 HA ASP A 9 0.624 -6.460 -3.016 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.860 -3.728 -2.893 0.00 0.00 H +ATOM 169 2HB ASP A 9 2.281 -4.194 -2.021 0.00 0.00 H +ATOM 170 N GLY A 10 1.277 -6.270 0.176 0.00 0.00 N +ATOM 171 CA GLY A 10 2.025 -6.755 1.345 0.00 0.00 C +ATOM 172 C GLY A 10 2.511 -5.652 2.302 0.00 0.00 C +ATOM 173 O GLY A 10 3.330 -5.927 3.184 0.00 0.00 O +ATOM 174 H GLY A 10 0.421 -5.751 0.355 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.382 -7.428 1.912 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.898 -7.318 1.016 0.00 0.00 H +ATOM 177 N GLY A 11 2.061 -4.397 2.131 0.00 0.00 N +ATOM 178 CA GLY A 11 2.503 -3.261 2.946 0.00 0.00 C +ATOM 179 C GLY A 11 4.031 -3.074 2.887 0.00 0.00 C +ATOM 180 O GLY A 11 4.595 -3.162 1.791 0.00 0.00 O +ATOM 181 H GLY A 11 1.442 -4.219 1.351 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.030 -2.351 2.579 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.173 -3.433 3.969 0.00 0.00 H +ATOM 184 N PRO A 12 4.729 -2.844 4.022 0.00 0.00 N +ATOM 185 CA PRO A 12 6.186 -2.657 4.057 0.00 0.00 C +ATOM 186 C PRO A 12 7.000 -3.804 3.440 0.00 0.00 C +ATOM 187 O PRO A 12 8.098 -3.571 2.938 0.00 0.00 O +ATOM 188 CB PRO A 12 6.560 -2.503 5.537 0.00 0.00 C +ATOM 189 CG PRO A 12 5.258 -2.091 6.219 0.00 0.00 C +ATOM 190 CD PRO A 12 4.187 -2.773 5.373 0.00 0.00 C +ATOM 191 HA PRO A 12 6.428 -1.733 3.531 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.920 -3.432 5.936 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.339 -1.752 5.678 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.228 -2.441 7.233 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.143 -1.008 6.161 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.987 -3.759 5.747 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.262 -2.198 5.412 0.00 0.00 H +ATOM 198 N SER A 13 6.470 -5.035 3.441 0.00 0.00 N +ATOM 199 CA SER A 13 7.162 -6.235 2.936 0.00 0.00 C +ATOM 200 C SER A 13 7.153 -6.352 1.402 0.00 0.00 C +ATOM 201 O SER A 13 7.495 -7.398 0.861 0.00 0.00 O +ATOM 202 CB SER A 13 6.574 -7.490 3.595 0.00 0.00 C +ATOM 203 OG SER A 13 6.813 -7.451 4.988 0.00 0.00 O +ATOM 204 H SER A 13 5.505 -5.137 3.737 0.00 0.00 H +ATOM 205 HA SER A 13 8.211 -6.179 3.232 0.00 0.00 H +ATOM 206 1HB SER A 13 5.517 -7.526 3.415 0.00 0.00 H +ATOM 207 2HB SER A 13 7.054 -8.380 3.187 0.00 0.00 H +ATOM 208 HG SER A 13 6.443 -6.640 5.343 0.00 0.00 H +ATOM 209 N SER A 14 6.767 -5.279 0.701 0.00 0.00 N +ATOM 210 CA SER A 14 6.504 -5.245 -0.744 0.00 0.00 C +ATOM 211 C SER A 14 7.583 -4.513 -1.556 0.00 0.00 C +ATOM 212 O SER A 14 7.477 -4.434 -2.776 0.00 0.00 O +ATOM 213 CB SER A 14 5.171 -4.534 -0.999 0.00 0.00 C +ATOM 214 OG SER A 14 4.177 -4.877 -0.070 0.00 0.00 O +ATOM 215 H SER A 14 6.484 -4.475 1.245 0.00 0.00 H +ATOM 216 HA SER A 14 6.420 -6.264 -1.123 0.00 0.00 H +ATOM 217 1HB SER A 14 5.334 -3.475 -0.949 0.00 0.00 H +ATOM 218 2HB SER A 14 4.831 -4.746 -2.011 0.00 0.00 H +ATOM 219 HG SER A 14 4.259 -4.235 0.675 0.00 0.00 H +ATOM 220 N GLY A 15 8.589 -3.916 -0.899 0.00 0.00 N +ATOM 221 CA GLY A 15 9.628 -3.120 -1.568 0.00 0.00 C +ATOM 222 C GLY A 15 9.147 -1.769 -2.127 0.00 0.00 C +ATOM 223 O GLY A 15 9.811 -1.210 -2.995 0.00 0.00 O +ATOM 224 H GLY A 15 8.637 -4.053 0.102 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.434 -2.923 -0.862 0.00 0.00 H +ATOM 226 2HA GLY A 15 10.042 -3.698 -2.394 0.00 0.00 H +ATOM 227 N ARG A 16 8.006 -1.245 -1.647 0.00 0.00 N +ATOM 228 CA ARG A 16 7.372 -0.003 -2.121 0.00 0.00 C +ATOM 229 C ARG A 16 6.899 0.883 -0.950 0.00 0.00 C +ATOM 230 O ARG A 16 6.250 0.369 -0.033 0.00 0.00 O +ATOM 231 CB ARG A 16 6.209 -0.320 -3.084 0.00 0.00 C +ATOM 232 CG ARG A 16 5.215 -1.352 -2.526 0.00 0.00 C +ATOM 233 CD ARG A 16 3.904 -1.443 -3.304 0.00 0.00 C +ATOM 234 NE ARG A 16 4.061 -2.274 -4.499 0.00 0.00 N +ATOM 235 CZ ARG A 16 3.904 -1.985 -5.776 0.00 0.00 C +ATOM 236 NH1 ARG A 16 3.635 -0.767 -6.189 0.00 0.00 N +ATOM 237 NH2 ARG A 16 4.003 -2.954 -6.651 0.00 0.00 N +ATOM 238 H ARG A 16 7.548 -1.757 -0.908 0.00 0.00 H +ATOM 239 HA ARG A 16 8.120 0.548 -2.691 0.00 0.00 H +ATOM 240 1HB ARG A 16 5.677 0.590 -3.285 0.00 0.00 H +ATOM 241 2HB ARG A 16 6.620 -0.712 -4.017 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.685 -2.316 -2.545 0.00 0.00 H +ATOM 243 2HG ARG A 16 4.960 -1.114 -1.497 0.00 0.00 H +ATOM 244 1HD ARG A 16 3.151 -1.874 -2.673 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.536 -0.446 -3.542 0.00 0.00 H +ATOM 246 HE ARG A 16 4.127 -3.284 -4.320 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 3.507 -0.060 -5.490 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 3.473 -0.577 -7.160 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 4.040 -3.895 -6.271 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 3.899 -2.795 -7.633 0.00 0.00 H +ATOM 251 N PRO A 17 7.166 2.205 -0.969 0.00 0.00 N +ATOM 252 CA PRO A 17 6.727 3.117 0.088 0.00 0.00 C +ATOM 253 C PRO A 17 5.195 3.304 0.088 0.00 0.00 C +ATOM 254 O PRO A 17 4.551 3.043 -0.934 0.00 0.00 O +ATOM 255 CB PRO A 17 7.460 4.433 -0.196 0.00 0.00 C +ATOM 256 CG PRO A 17 7.647 4.418 -1.712 0.00 0.00 C +ATOM 257 CD PRO A 17 7.865 2.938 -2.017 0.00 0.00 C +ATOM 258 HA PRO A 17 7.042 2.728 1.057 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.869 5.275 0.109 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.437 4.415 0.288 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.774 4.790 -2.212 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.499 5.023 -2.023 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.459 2.692 -2.979 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.930 2.705 -1.974 0.00 0.00 H +ATOM 265 N PRO A 18 4.598 3.763 1.206 0.00 0.00 N +ATOM 266 CA PRO A 18 3.160 4.002 1.296 0.00 0.00 C +ATOM 267 C PRO A 18 2.723 5.223 0.459 0.00 0.00 C +ATOM 268 O PRO A 18 3.486 6.180 0.323 0.00 0.00 O +ATOM 269 CB PRO A 18 2.870 4.209 2.786 0.00 0.00 C +ATOM 270 CG PRO A 18 4.187 4.765 3.327 0.00 0.00 C +ATOM 271 CD PRO A 18 5.239 4.048 2.482 0.00 0.00 C +ATOM 272 HA PRO A 18 2.639 3.111 0.954 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.070 4.910 2.928 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.665 3.246 3.253 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.242 5.828 3.190 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.310 4.556 4.389 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.095 4.679 2.337 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.518 3.109 2.962 0.00 0.00 H +ATOM 279 N PRO A 19 1.487 5.223 -0.081 0.00 0.00 N +ATOM 280 CA PRO A 19 0.954 6.306 -0.911 0.00 0.00 C +ATOM 281 C PRO A 19 0.318 7.463 -0.116 0.00 0.00 C +ATOM 282 O PRO A 19 -0.042 8.473 -0.718 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.097 5.617 -1.786 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.667 4.552 -0.849 0.00 0.00 C +ATOM 285 CD PRO A 19 0.572 4.092 -0.088 0.00 0.00 C +ATOM 286 HA PRO A 19 1.738 6.719 -1.548 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.857 6.308 -2.094 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.396 5.133 -2.632 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.398 4.970 -0.184 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.129 3.736 -1.404 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.311 3.818 0.916 0.00 0.00 H +ATOM 292 2HD PRO A 19 1.042 3.271 -0.628 0.00 0.00 H +ATOM 293 N SER A 20 0.154 7.315 1.206 0.00 0.00 N +ATOM 294 CA SER A 20 -0.381 8.320 2.134 0.00 0.00 C +ATOM 295 C SER A 20 0.429 8.296 3.426 0.00 0.00 C +ATOM 296 O SER A 20 0.669 7.163 3.906 0.00 0.00 O +ATOM 297 CB SER A 20 -1.858 8.039 2.425 0.00 0.00 C +ATOM 298 OG SER A 20 -2.535 9.236 2.730 0.00 0.00 O +ATOM 299 OXT SER A 20 0.789 9.398 3.882 0.00 0.00 O +ATOM 300 H SER A 20 0.527 6.490 1.654 0.00 0.00 H +ATOM 301 HA SER A 20 -0.263 9.307 1.688 0.00 0.00 H +ATOM 302 1HB SER A 20 -2.309 7.588 1.562 0.00 0.00 H +ATOM 303 2HB SER A 20 -1.945 7.348 3.266 0.00 0.00 H +ATOM 304 HG SER A 20 -1.973 9.971 2.469 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 9 +ATOM 1 N ASN A 1 -6.355 7.914 0.576 0.00 0.00 N +ATOM 2 CA ASN A 1 -6.778 6.858 -0.378 0.00 0.00 C +ATOM 3 C ASN A 1 -5.549 6.028 -0.782 0.00 0.00 C +ATOM 4 O ASN A 1 -4.530 6.178 -0.119 0.00 0.00 O +ATOM 5 CB ASN A 1 -7.563 7.460 -1.562 0.00 0.00 C +ATOM 6 CG ASN A 1 -8.448 6.400 -2.211 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -8.022 5.688 -3.104 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -9.658 6.188 -1.730 0.00 0.00 N +ATOM 9 1H ASN A 1 -5.830 7.486 1.328 0.00 0.00 H +ATOM 10 2H ASN A 1 -5.742 8.573 0.115 0.00 0.00 H +ATOM 11 3H ASN A 1 -7.157 8.399 0.955 0.00 0.00 H +ATOM 12 HA ASN A 1 -7.452 6.182 0.150 0.00 0.00 H +ATOM 13 1HB ASN A 1 -8.178 8.264 -1.206 0.00 0.00 H +ATOM 14 2HB ASN A 1 -6.872 7.865 -2.304 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -10.087 6.731 -1.001 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -10.166 5.465 -2.217 0.00 0.00 H +ATOM 17 N LEU A 2 -5.630 5.135 -1.783 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.587 4.213 -2.289 0.00 0.00 C +ATOM 19 C LEU A 2 -3.962 3.229 -1.269 0.00 0.00 C +ATOM 20 O LEU A 2 -3.407 2.204 -1.668 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.510 5.015 -3.058 0.00 0.00 C +ATOM 22 CG LEU A 2 -3.772 5.277 -4.555 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -3.748 3.980 -5.372 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -5.076 6.028 -4.834 0.00 0.00 C +ATOM 25 H LEU A 2 -6.497 5.119 -2.318 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.078 3.561 -3.012 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.409 5.968 -2.575 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.567 4.475 -3.000 0.00 0.00 H +ATOM 29 HG LEU A 2 -2.952 5.903 -4.913 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -2.862 3.397 -5.120 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -4.638 3.385 -5.182 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -3.712 4.225 -6.435 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -5.932 5.392 -4.613 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -5.123 6.933 -4.230 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -5.117 6.307 -5.887 0.00 0.00 H +ATOM 36 N TYR A 3 -4.092 3.484 0.034 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.507 2.707 1.123 0.00 0.00 C +ATOM 38 C TYR A 3 -3.985 1.247 1.144 0.00 0.00 C +ATOM 39 O TYR A 3 -3.180 0.347 1.372 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.807 3.419 2.451 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.696 3.269 3.468 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.753 4.303 3.625 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.590 2.095 4.240 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.711 4.172 4.561 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.550 1.959 5.180 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.611 3.005 5.344 0.00 0.00 C +ATOM 47 OH TYR A 3 0.374 2.911 6.276 0.00 0.00 O +ATOM 48 H TYR A 3 -4.425 4.414 0.259 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.425 2.700 0.981 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.951 4.464 2.254 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.742 3.045 2.871 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.821 5.207 3.034 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.308 1.299 4.106 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.006 4.966 4.698 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.462 1.059 5.769 0.00 0.00 H +ATOM 56 HH TYR A 3 0.027 2.663 7.133 0.00 0.00 H +ATOM 57 N ILE A 4 -5.271 0.998 0.853 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.839 -0.354 0.750 0.00 0.00 C +ATOM 59 C ILE A 4 -5.129 -1.160 -0.354 0.00 0.00 C +ATOM 60 O ILE A 4 -4.715 -2.294 -0.121 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.375 -0.317 0.526 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.137 0.556 1.557 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.940 -1.748 0.590 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.425 1.981 1.063 0.00 0.00 C +ATOM 65 H ILE A 4 -5.872 1.793 0.698 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.651 -0.867 1.695 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.576 0.069 -0.474 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -9.072 0.079 1.780 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.585 0.601 2.497 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.504 -2.371 -0.192 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.727 -2.194 1.563 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.020 -1.731 0.437 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.512 2.575 1.038 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -8.867 1.949 0.066 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.137 2.458 1.739 0.00 0.00 H +ATOM 76 N GLN A 5 -4.949 -0.564 -1.544 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.210 -1.179 -2.650 0.00 0.00 C +ATOM 78 C GLN A 5 -2.730 -1.412 -2.309 0.00 0.00 C +ATOM 79 O GLN A 5 -2.180 -2.447 -2.679 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.326 -0.333 -3.929 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.654 -0.555 -4.672 0.00 0.00 C +ATOM 82 CD GLN A 5 -5.597 0.001 -6.097 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -4.724 -0.323 -6.881 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -6.527 0.846 -6.499 0.00 0.00 N +ATOM 85 H GLN A 5 -5.256 0.391 -1.646 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.639 -2.162 -2.849 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.251 0.704 -3.662 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.512 -0.622 -4.596 0.00 0.00 H +ATOM 89 1HG GLN A 5 -5.858 -1.608 -4.716 0.00 0.00 H +ATOM 90 2HG GLN A 5 -6.466 -0.086 -4.117 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -7.297 1.142 -5.929 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -6.409 1.126 -7.459 0.00 0.00 H +ATOM 93 N TRP A 6 -2.081 -0.492 -1.584 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.717 -0.712 -1.094 0.00 0.00 C +ATOM 95 C TRP A 6 -0.634 -1.871 -0.083 0.00 0.00 C +ATOM 96 O TRP A 6 0.235 -2.738 -0.203 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.168 0.595 -0.511 0.00 0.00 C +ATOM 98 CG TRP A 6 1.222 0.490 0.032 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.356 0.444 -0.705 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.648 0.375 1.425 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.446 0.307 0.129 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.068 0.266 1.450 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.980 0.360 2.668 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.796 0.163 2.643 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.699 0.248 3.874 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.103 0.153 3.864 0.00 0.00 C +ATOM 107 H TRP A 6 -2.567 0.373 -1.361 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.089 -0.993 -1.940 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.171 1.336 -1.287 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.824 0.933 0.292 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.407 0.492 -1.782 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.421 0.258 -0.183 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.097 0.448 2.689 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.873 0.086 2.605 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.170 0.248 4.818 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.648 0.079 4.793 0.00 0.00 H +ATOM 117 N LEU A 7 -1.559 -1.927 0.884 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.650 -3.030 1.843 0.00 0.00 C +ATOM 119 C LEU A 7 -1.902 -4.384 1.166 0.00 0.00 C +ATOM 120 O LEU A 7 -1.269 -5.361 1.560 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.733 -2.741 2.896 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.320 -1.710 3.964 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.516 -1.453 4.886 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.139 -2.196 4.813 0.00 0.00 C +ATOM 125 H LEU A 7 -2.231 -1.165 0.952 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.687 -3.126 2.344 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.603 -2.370 2.390 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.981 -3.673 3.405 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.041 -0.773 3.487 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.353 -1.069 4.302 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.815 -2.379 5.378 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.251 -0.717 5.645 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.303 -3.225 5.133 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.219 -2.141 4.234 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -1.022 -1.564 5.694 0.00 0.00 H +ATOM 136 N LYS A 8 -2.764 -4.435 0.137 0.00 0.00 N +ATOM 137 CA LYS A 8 -3.064 -5.639 -0.660 0.00 0.00 C +ATOM 138 C LYS A 8 -1.824 -6.358 -1.202 0.00 0.00 C +ATOM 139 O LYS A 8 -1.858 -7.580 -1.310 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.983 -5.265 -1.837 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.484 -5.361 -1.533 0.00 0.00 C +ATOM 142 CD LYS A 8 -5.970 -6.821 -1.519 0.00 0.00 C +ATOM 143 CE LYS A 8 -7.373 -6.934 -2.133 0.00 0.00 C +ATOM 144 NZ LYS A 8 -7.546 -8.214 -2.860 0.00 0.00 N +ATOM 145 H LYS A 8 -3.276 -3.581 -0.075 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.567 -6.365 -0.022 0.00 0.00 H +ATOM 147 1HB LYS A 8 -3.764 -4.255 -2.124 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.765 -5.907 -2.694 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.673 -4.922 -0.572 0.00 0.00 H +ATOM 150 2HG LYS A 8 -6.001 -4.816 -2.323 0.00 0.00 H +ATOM 151 1HD LYS A 8 -5.288 -7.424 -2.086 0.00 0.00 H +ATOM 152 2HD LYS A 8 -5.982 -7.196 -0.493 0.00 0.00 H +ATOM 153 1HE LYS A 8 -8.103 -6.877 -1.348 0.00 0.00 H +ATOM 154 2HE LYS A 8 -7.516 -6.106 -2.833 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -6.850 -8.287 -3.593 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -7.431 -8.996 -2.230 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -8.463 -8.259 -3.283 0.00 0.00 H +ATOM 158 N ASP A 9 -0.763 -5.623 -1.552 0.00 0.00 N +ATOM 159 CA ASP A 9 0.496 -6.197 -2.043 0.00 0.00 C +ATOM 160 C ASP A 9 1.282 -6.902 -0.920 0.00 0.00 C +ATOM 161 O ASP A 9 1.817 -7.991 -1.121 0.00 0.00 O +ATOM 162 CB ASP A 9 1.321 -5.072 -2.691 0.00 0.00 C +ATOM 163 CG ASP A 9 2.292 -5.605 -3.748 0.00 0.00 C +ATOM 164 OD1 ASP A 9 3.441 -5.927 -3.382 0.00 0.00 O +ATOM 165 OD2 ASP A 9 1.868 -5.659 -4.923 0.00 0.00 O +ATOM 166 H ASP A 9 -0.837 -4.618 -1.476 0.00 0.00 H +ATOM 167 HA ASP A 9 0.265 -6.940 -2.810 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.651 -4.376 -3.157 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.866 -4.522 -1.921 0.00 0.00 H +ATOM 170 N GLY A 10 1.295 -6.304 0.280 0.00 0.00 N +ATOM 171 CA GLY A 10 2.040 -6.794 1.445 0.00 0.00 C +ATOM 172 C GLY A 10 2.489 -5.723 2.455 0.00 0.00 C +ATOM 173 O GLY A 10 3.314 -6.013 3.317 0.00 0.00 O +ATOM 174 H GLY A 10 0.707 -5.487 0.357 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.418 -7.514 1.975 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.937 -7.314 1.102 0.00 0.00 H +ATOM 177 N GLY A 11 1.982 -4.483 2.376 0.00 0.00 N +ATOM 178 CA GLY A 11 2.428 -3.400 3.257 0.00 0.00 C +ATOM 179 C GLY A 11 3.939 -3.116 3.122 0.00 0.00 C +ATOM 180 O GLY A 11 4.431 -3.017 1.996 0.00 0.00 O +ATOM 181 H GLY A 11 1.270 -4.287 1.690 0.00 0.00 H +ATOM 182 1HA GLY A 11 1.885 -2.490 3.006 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.184 -3.679 4.281 0.00 0.00 H +ATOM 184 N PRO A 12 4.698 -2.946 4.226 0.00 0.00 N +ATOM 185 CA PRO A 12 6.130 -2.631 4.172 0.00 0.00 C +ATOM 186 C PRO A 12 7.010 -3.666 3.454 0.00 0.00 C +ATOM 187 O PRO A 12 8.063 -3.297 2.936 0.00 0.00 O +ATOM 188 CB PRO A 12 6.588 -2.475 5.628 0.00 0.00 C +ATOM 189 CG PRO A 12 5.303 -2.191 6.399 0.00 0.00 C +ATOM 190 CD PRO A 12 4.243 -2.957 5.611 0.00 0.00 C +ATOM 191 HA PRO A 12 6.248 -1.673 3.664 0.00 0.00 H +ATOM 192 1HB PRO A 12 7.051 -3.377 5.980 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.305 -1.661 5.732 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.371 -2.555 7.406 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.086 -1.123 6.366 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.164 -3.965 5.971 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.275 -2.469 5.727 0.00 0.00 H +ATOM 198 N SER A 13 6.616 -4.948 3.398 0.00 0.00 N +ATOM 199 CA SER A 13 7.425 -6.010 2.779 0.00 0.00 C +ATOM 200 C SER A 13 7.282 -6.083 1.247 0.00 0.00 C +ATOM 201 O SER A 13 7.825 -6.993 0.624 0.00 0.00 O +ATOM 202 CB SER A 13 7.160 -7.358 3.464 0.00 0.00 C +ATOM 203 OG SER A 13 5.803 -7.725 3.370 0.00 0.00 O +ATOM 204 H SER A 13 5.705 -5.222 3.755 0.00 0.00 H +ATOM 205 HA SER A 13 8.474 -5.782 2.964 0.00 0.00 H +ATOM 206 1HB SER A 13 7.759 -8.113 2.992 0.00 0.00 H +ATOM 207 2HB SER A 13 7.430 -7.277 4.519 0.00 0.00 H +ATOM 208 HG SER A 13 5.735 -8.681 3.298 0.00 0.00 H +ATOM 209 N SER A 14 6.606 -5.101 0.635 0.00 0.00 N +ATOM 210 CA SER A 14 6.348 -4.975 -0.808 0.00 0.00 C +ATOM 211 C SER A 14 7.404 -4.162 -1.577 0.00 0.00 C +ATOM 212 O SER A 14 7.289 -3.990 -2.790 0.00 0.00 O +ATOM 213 CB SER A 14 5.008 -4.262 -1.007 0.00 0.00 C +ATOM 214 OG SER A 14 4.002 -4.863 -0.226 0.00 0.00 O +ATOM 215 H SER A 14 6.121 -4.441 1.233 0.00 0.00 H +ATOM 216 HA SER A 14 6.278 -5.969 -1.254 0.00 0.00 H +ATOM 217 1HB SER A 14 5.110 -3.234 -0.719 0.00 0.00 H +ATOM 218 2HB SER A 14 4.727 -4.291 -2.059 0.00 0.00 H +ATOM 219 HG SER A 14 3.353 -4.187 -0.015 0.00 0.00 H +ATOM 220 N GLY A 15 8.395 -3.574 -0.897 0.00 0.00 N +ATOM 221 CA GLY A 15 9.449 -2.750 -1.509 0.00 0.00 C +ATOM 222 C GLY A 15 9.021 -1.317 -1.874 0.00 0.00 C +ATOM 223 O GLY A 15 9.808 -0.389 -1.697 0.00 0.00 O +ATOM 224 H GLY A 15 8.410 -3.718 0.104 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.294 -2.689 -0.823 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.796 -3.237 -2.420 0.00 0.00 H +ATOM 227 N ARG A 16 7.790 -1.115 -2.367 0.00 0.00 N +ATOM 228 CA ARG A 16 7.218 0.212 -2.656 0.00 0.00 C +ATOM 229 C ARG A 16 6.821 0.946 -1.353 0.00 0.00 C +ATOM 230 O ARG A 16 6.154 0.335 -0.515 0.00 0.00 O +ATOM 231 CB ARG A 16 6.002 0.046 -3.589 0.00 0.00 C +ATOM 232 CG ARG A 16 5.399 1.393 -4.024 0.00 0.00 C +ATOM 233 CD ARG A 16 4.125 1.223 -4.857 0.00 0.00 C +ATOM 234 NE ARG A 16 3.497 2.535 -5.114 0.00 0.00 N +ATOM 235 CZ ARG A 16 2.320 2.983 -4.685 0.00 0.00 C +ATOM 236 NH1 ARG A 16 1.482 2.226 -4.014 0.00 0.00 N +ATOM 237 NH2 ARG A 16 1.953 4.216 -4.940 0.00 0.00 N +ATOM 238 H ARG A 16 7.238 -1.952 -2.530 0.00 0.00 H +ATOM 239 HA ARG A 16 7.984 0.787 -3.176 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.312 -0.490 -4.465 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.238 -0.540 -3.076 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.163 1.964 -3.147 0.00 0.00 H +ATOM 243 2HG ARG A 16 6.135 1.947 -4.608 0.00 0.00 H +ATOM 244 1HD ARG A 16 4.374 0.761 -5.793 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.445 0.561 -4.322 0.00 0.00 H +ATOM 246 HE ARG A 16 4.053 3.192 -5.635 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 1.728 1.264 -3.884 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 0.601 2.578 -3.692 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 2.560 4.835 -5.449 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 1.060 4.549 -4.627 0.00 0.00 H +ATOM 251 N PRO A 17 7.132 2.251 -1.190 0.00 0.00 N +ATOM 252 CA PRO A 17 6.721 3.035 -0.016 0.00 0.00 C +ATOM 253 C PRO A 17 5.194 3.259 0.062 0.00 0.00 C +ATOM 254 O PRO A 17 4.507 3.162 -0.959 0.00 0.00 O +ATOM 255 CB PRO A 17 7.473 4.368 -0.143 0.00 0.00 C +ATOM 256 CG PRO A 17 7.674 4.523 -1.648 0.00 0.00 C +ATOM 257 CD PRO A 17 7.904 3.085 -2.103 0.00 0.00 C +ATOM 258 HA PRO A 17 7.053 2.520 0.885 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.889 5.177 0.251 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.446 4.287 0.346 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.803 4.942 -2.114 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.524 5.165 -1.882 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.561 2.953 -3.111 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.962 2.836 -2.011 0.00 0.00 H +ATOM 265 N PRO A 18 4.651 3.589 1.252 0.00 0.00 N +ATOM 266 CA PRO A 18 3.222 3.833 1.437 0.00 0.00 C +ATOM 267 C PRO A 18 2.772 5.142 0.759 0.00 0.00 C +ATOM 268 O PRO A 18 3.480 6.148 0.843 0.00 0.00 O +ATOM 269 CB PRO A 18 3.004 3.890 2.953 0.00 0.00 C +ATOM 270 CG PRO A 18 4.356 4.348 3.494 0.00 0.00 C +ATOM 271 CD PRO A 18 5.355 3.724 2.520 0.00 0.00 C +ATOM 272 HA PRO A 18 2.669 2.988 1.034 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.233 4.593 3.203 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.784 2.892 3.327 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.430 5.418 3.487 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.520 4.003 4.516 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.211 4.361 2.405 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.649 2.736 2.877 0.00 0.00 H +ATOM 279 N PRO A 19 1.591 5.165 0.108 0.00 0.00 N +ATOM 280 CA PRO A 19 1.031 6.371 -0.488 0.00 0.00 C +ATOM 281 C PRO A 19 0.380 7.262 0.584 0.00 0.00 C +ATOM 282 O PRO A 19 -0.321 6.767 1.470 0.00 0.00 O +ATOM 283 CB PRO A 19 0.009 5.859 -1.504 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.512 4.571 -0.862 0.00 0.00 C +ATOM 285 CD PRO A 19 0.696 4.034 -0.095 0.00 0.00 C +ATOM 286 HA PRO A 19 1.809 6.936 -1.005 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.784 6.568 -1.642 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.521 5.617 -2.437 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.327 4.778 -0.196 0.00 0.00 H +ATOM 290 2HG PRO A 19 -0.847 3.854 -1.611 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.386 3.632 0.850 0.00 0.00 H +ATOM 292 2HD PRO A 19 1.206 3.279 -0.693 0.00 0.00 H +ATOM 293 N SER A 20 0.592 8.578 0.472 0.00 0.00 N +ATOM 294 CA SER A 20 0.019 9.620 1.329 0.00 0.00 C +ATOM 295 C SER A 20 -0.235 10.875 0.498 0.00 0.00 C +ATOM 296 O SER A 20 0.745 11.327 -0.137 0.00 0.00 O +ATOM 297 CB SER A 20 0.977 9.898 2.490 0.00 0.00 C +ATOM 298 OG SER A 20 0.308 10.641 3.489 0.00 0.00 O +ATOM 299 OXT SER A 20 -1.409 11.298 0.440 0.00 0.00 O +ATOM 300 H SER A 20 1.168 8.935 -0.278 0.00 0.00 H +ATOM 301 HA SER A 20 -0.939 9.293 1.731 0.00 0.00 H +ATOM 302 1HB SER A 20 1.316 8.968 2.904 0.00 0.00 H +ATOM 303 2HB SER A 20 1.845 10.449 2.120 0.00 0.00 H +ATOM 304 HG SER A 20 0.955 10.989 4.106 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 10 +ATOM 1 N ASN A 1 -6.943 6.963 0.951 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.689 6.240 -0.107 0.00 0.00 C +ATOM 3 C ASN A 1 -6.888 5.124 -0.770 0.00 0.00 C +ATOM 4 O ASN A 1 -7.377 4.006 -0.773 0.00 0.00 O +ATOM 5 CB ASN A 1 -8.340 7.202 -1.116 0.00 0.00 C +ATOM 6 CG ASN A 1 -9.413 8.048 -0.430 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -9.573 7.981 0.781 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -10.146 8.872 -1.153 0.00 0.00 N +ATOM 9 1H ASN A 1 -6.551 6.315 1.619 0.00 0.00 H +ATOM 10 2H ASN A 1 -6.210 7.532 0.552 0.00 0.00 H +ATOM 11 3H ASN A 1 -7.600 7.571 1.435 0.00 0.00 H +ATOM 12 HA ASN A 1 -8.514 5.723 0.389 0.00 0.00 H +ATOM 13 1HB ASN A 1 -7.587 7.849 -1.524 0.00 0.00 H +ATOM 14 2HB ASN A 1 -8.816 6.622 -1.909 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -10.039 8.989 -2.148 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -10.843 9.380 -0.632 0.00 0.00 H +ATOM 17 N LEU A 2 -5.683 5.360 -1.308 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.939 4.305 -2.022 0.00 0.00 C +ATOM 19 C LEU A 2 -4.268 3.260 -1.097 0.00 0.00 C +ATOM 20 O LEU A 2 -3.716 2.270 -1.573 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.943 4.985 -2.983 0.00 0.00 C +ATOM 22 CG LEU A 2 -3.510 4.134 -4.197 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -4.689 3.815 -5.127 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -2.467 4.910 -5.004 0.00 0.00 C +ATOM 25 H LEU A 2 -5.289 6.289 -1.343 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.665 3.756 -2.620 0.00 0.00 H +ATOM 27 1HB LEU A 2 -4.400 5.882 -3.353 0.00 0.00 H +ATOM 28 2HB LEU A 2 -3.059 5.272 -2.417 0.00 0.00 H +ATOM 29 HG LEU A 2 -3.055 3.203 -3.864 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -5.375 3.120 -4.648 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -5.221 4.730 -5.390 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -4.321 3.345 -6.040 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -2.887 5.852 -5.359 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -1.596 5.115 -4.384 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -2.147 4.317 -5.861 0.00 0.00 H +ATOM 36 N TYR A 3 -4.340 3.443 0.228 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.683 2.595 1.228 0.00 0.00 C +ATOM 38 C TYR A 3 -4.096 1.115 1.160 0.00 0.00 C +ATOM 39 O TYR A 3 -3.266 0.248 1.427 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.925 3.179 2.630 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.760 2.970 3.580 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.680 3.874 3.561 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.753 1.884 4.475 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.588 3.691 4.430 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.662 1.698 5.348 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.577 2.599 5.325 0.00 0.00 C +ATOM 47 OH TYR A 3 0.476 2.408 6.162 0.00 0.00 O +ATOM 48 H TYR A 3 -4.813 4.268 0.548 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.609 2.637 1.035 0.00 0.00 H +ATOM 50 1HB TYR A 3 -4.100 4.233 2.534 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.832 2.746 3.057 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.686 4.718 2.886 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.582 1.193 4.494 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.229 4.396 4.422 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.639 0.873 6.042 0.00 0.00 H +ATOM 56 HH TYR A 3 1.215 2.981 5.950 0.00 0.00 H +ATOM 57 N ILE A 4 -5.333 0.810 0.732 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.790 -0.565 0.464 0.00 0.00 C +ATOM 59 C ILE A 4 -4.909 -1.223 -0.610 0.00 0.00 C +ATOM 60 O ILE A 4 -4.439 -2.342 -0.417 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.285 -0.604 0.049 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.234 0.069 1.074 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.764 -2.056 -0.139 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.662 1.477 0.657 0.00 0.00 C +ATOM 65 H ILE A 4 -5.959 1.576 0.529 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.679 -1.148 1.381 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.388 -0.102 -0.916 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -9.112 -0.539 1.177 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.760 0.113 2.055 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.127 -2.599 -0.836 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.772 -2.577 0.819 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -8.776 -2.054 -0.550 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.813 2.149 0.745 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.034 1.472 -0.368 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.458 1.827 1.316 0.00 0.00 H +ATOM 76 N GLN A 5 -4.664 -0.521 -1.727 0.00 0.00 N +ATOM 77 CA GLN A 5 -3.843 -0.981 -2.852 0.00 0.00 C +ATOM 78 C GLN A 5 -2.374 -1.203 -2.455 0.00 0.00 C +ATOM 79 O GLN A 5 -1.735 -2.102 -2.996 0.00 0.00 O +ATOM 80 CB GLN A 5 -3.966 0.016 -4.026 0.00 0.00 C +ATOM 81 CG GLN A 5 -4.731 -0.540 -5.248 0.00 0.00 C +ATOM 82 CD GLN A 5 -3.839 -0.991 -6.408 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -2.801 -0.426 -6.704 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -4.226 -2.006 -7.158 0.00 0.00 N +ATOM 85 H GLN A 5 -4.986 0.437 -1.755 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.229 -1.945 -3.174 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.481 0.889 -3.674 0.00 0.00 H +ATOM 88 2HB GLN A 5 -2.974 0.357 -4.328 0.00 0.00 H +ATOM 89 1HG GLN A 5 -5.311 -1.383 -4.925 0.00 0.00 H +ATOM 90 2HG GLN A 5 -5.374 0.252 -5.631 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -5.133 -2.431 -7.060 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -3.683 -2.060 -8.004 0.00 0.00 H +ATOM 93 N TRP A 6 -1.859 -0.430 -1.488 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.534 -0.641 -0.897 0.00 0.00 C +ATOM 95 C TRP A 6 -0.505 -1.815 0.100 0.00 0.00 C +ATOM 96 O TRP A 6 0.412 -2.635 0.060 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.068 0.666 -0.245 0.00 0.00 C +ATOM 98 CG TRP A 6 1.303 0.611 0.356 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.468 0.703 -0.325 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.674 0.434 1.758 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.528 0.564 0.550 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.097 0.425 1.849 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.953 0.284 2.960 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.775 0.299 3.069 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.622 0.134 4.190 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.026 0.159 4.250 0.00 0.00 C +ATOM 107 H TRP A 6 -2.448 0.312 -1.131 0.00 0.00 H +ATOM 108 HA TRP A 6 0.169 -0.885 -1.694 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.074 1.434 -0.994 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.776 0.954 0.532 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.556 0.855 -1.394 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.512 0.575 0.270 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.126 0.291 2.931 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.854 0.309 3.090 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.050 0.016 5.100 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.527 0.067 5.203 0.00 0.00 H +ATOM 117 N LEU A 7 -1.510 -1.935 0.978 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.599 -3.048 1.926 0.00 0.00 C +ATOM 119 C LEU A 7 -1.809 -4.403 1.239 0.00 0.00 C +ATOM 120 O LEU A 7 -1.124 -5.355 1.613 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.699 -2.798 2.974 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.286 -1.852 4.119 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.491 -1.640 5.038 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.140 -2.415 4.972 0.00 0.00 C +ATOM 125 H LEU A 7 -2.224 -1.210 1.007 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.640 -3.131 2.434 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.547 -2.370 2.475 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.977 -3.755 3.419 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.983 -0.891 3.707 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.312 -1.199 4.473 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.814 -2.592 5.458 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.224 -0.969 5.855 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.389 -3.418 5.318 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.217 -2.452 4.397 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.968 -1.773 5.834 0.00 0.00 H +ATOM 136 N LYS A 8 -2.697 -4.510 0.235 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.957 -5.783 -0.469 0.00 0.00 C +ATOM 138 C LYS A 8 -1.729 -6.374 -1.170 0.00 0.00 C +ATOM 139 O LYS A 8 -1.710 -7.566 -1.460 0.00 0.00 O +ATOM 140 CB LYS A 8 -4.168 -5.663 -1.419 0.00 0.00 C +ATOM 141 CG LYS A 8 -4.006 -4.746 -2.644 0.00 0.00 C +ATOM 142 CD LYS A 8 -3.193 -5.323 -3.812 0.00 0.00 C +ATOM 143 CE LYS A 8 -3.386 -4.457 -5.061 0.00 0.00 C +ATOM 144 NZ LYS A 8 -2.231 -4.566 -5.977 0.00 0.00 N +ATOM 145 H LYS A 8 -3.247 -3.686 -0.007 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.228 -6.519 0.290 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.396 -6.648 -1.779 0.00 0.00 H +ATOM 148 2HB LYS A 8 -5.007 -5.283 -0.833 0.00 0.00 H +ATOM 149 1HG LYS A 8 -4.987 -4.511 -3.011 0.00 0.00 H +ATOM 150 2HG LYS A 8 -3.534 -3.825 -2.321 0.00 0.00 H +ATOM 151 1HD LYS A 8 -2.153 -5.339 -3.548 0.00 0.00 H +ATOM 152 2HD LYS A 8 -3.497 -6.350 -4.023 0.00 0.00 H +ATOM 153 1HE LYS A 8 -4.271 -4.779 -5.575 0.00 0.00 H +ATOM 154 2HE LYS A 8 -3.483 -3.417 -4.746 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -1.362 -4.377 -5.451 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -2.123 -5.504 -6.333 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -2.292 -3.898 -6.731 0.00 0.00 H +ATOM 158 N ASP A 9 -0.707 -5.552 -1.426 0.00 0.00 N +ATOM 159 CA ASP A 9 0.589 -5.960 -1.966 0.00 0.00 C +ATOM 160 C ASP A 9 1.516 -6.588 -0.906 0.00 0.00 C +ATOM 161 O ASP A 9 2.485 -7.250 -1.274 0.00 0.00 O +ATOM 162 CB ASP A 9 1.253 -4.722 -2.594 0.00 0.00 C +ATOM 163 CG ASP A 9 1.159 -4.718 -4.115 0.00 0.00 C +ATOM 164 OD1 ASP A 9 2.240 -4.782 -4.738 0.00 0.00 O +ATOM 165 OD2 ASP A 9 0.038 -4.607 -4.656 0.00 0.00 O +ATOM 166 H ASP A 9 -0.829 -4.576 -1.196 0.00 0.00 H +ATOM 167 HA ASP A 9 0.438 -6.713 -2.742 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.768 -3.843 -2.217 0.00 0.00 H +ATOM 169 2HB ASP A 9 2.307 -4.701 -2.323 0.00 0.00 H +ATOM 170 N GLY A 10 1.212 -6.406 0.389 0.00 0.00 N +ATOM 171 CA GLY A 10 2.037 -6.837 1.523 0.00 0.00 C +ATOM 172 C GLY A 10 2.524 -5.698 2.431 0.00 0.00 C +ATOM 173 O GLY A 10 3.335 -5.946 3.326 0.00 0.00 O +ATOM 174 H GLY A 10 0.334 -5.944 0.606 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.452 -7.525 2.133 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.916 -7.372 1.161 0.00 0.00 H +ATOM 177 N GLY A 11 2.079 -4.450 2.212 0.00 0.00 N +ATOM 178 CA GLY A 11 2.527 -3.280 2.968 0.00 0.00 C +ATOM 179 C GLY A 11 4.060 -3.125 2.939 0.00 0.00 C +ATOM 180 O GLY A 11 4.630 -3.169 1.842 0.00 0.00 O +ATOM 181 H GLY A 11 1.473 -4.294 1.414 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.088 -2.385 2.527 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.161 -3.373 3.989 0.00 0.00 H +ATOM 184 N PRO A 12 4.753 -2.971 4.089 0.00 0.00 N +ATOM 185 CA PRO A 12 6.211 -2.791 4.140 0.00 0.00 C +ATOM 186 C PRO A 12 7.014 -3.874 3.403 0.00 0.00 C +ATOM 187 O PRO A 12 8.041 -3.574 2.797 0.00 0.00 O +ATOM 188 CB PRO A 12 6.582 -2.768 5.628 0.00 0.00 C +ATOM 189 CG PRO A 12 5.287 -2.370 6.329 0.00 0.00 C +ATOM 190 CD PRO A 12 4.205 -2.974 5.438 0.00 0.00 C +ATOM 191 HA PRO A 12 6.452 -1.822 3.699 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.909 -3.736 5.954 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.381 -2.053 5.830 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.244 -2.782 7.319 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.193 -1.282 6.336 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.982 -3.977 5.748 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.295 -2.381 5.511 0.00 0.00 H +ATOM 198 N SER A 13 6.533 -5.123 3.409 0.00 0.00 N +ATOM 199 CA SER A 13 7.187 -6.275 2.772 0.00 0.00 C +ATOM 200 C SER A 13 7.064 -6.297 1.237 0.00 0.00 C +ATOM 201 O SER A 13 7.472 -7.272 0.612 0.00 0.00 O +ATOM 202 CB SER A 13 6.637 -7.571 3.386 0.00 0.00 C +ATOM 203 OG SER A 13 6.985 -7.634 4.757 0.00 0.00 O +ATOM 204 H SER A 13 5.655 -5.302 3.884 0.00 0.00 H +ATOM 205 HA SER A 13 8.253 -6.230 2.991 0.00 0.00 H +ATOM 206 1HB SER A 13 5.569 -7.587 3.288 0.00 0.00 H +ATOM 207 2HB SER A 13 7.058 -8.437 2.875 0.00 0.00 H +ATOM 208 HG SER A 13 7.938 -7.738 4.830 0.00 0.00 H +ATOM 209 N SER A 14 6.524 -5.234 0.624 0.00 0.00 N +ATOM 210 CA SER A 14 6.244 -5.155 -0.818 0.00 0.00 C +ATOM 211 C SER A 14 7.352 -4.486 -1.642 0.00 0.00 C +ATOM 212 O SER A 14 7.292 -4.512 -2.869 0.00 0.00 O +ATOM 213 CB SER A 14 4.956 -4.361 -1.069 0.00 0.00 C +ATOM 214 OG SER A 14 3.953 -4.634 -0.126 0.00 0.00 O +ATOM 215 H SER A 14 6.200 -4.481 1.217 0.00 0.00 H +ATOM 216 HA SER A 14 6.093 -6.164 -1.206 0.00 0.00 H +ATOM 217 1HB SER A 14 5.186 -3.314 -1.030 0.00 0.00 H +ATOM 218 2HB SER A 14 4.589 -4.586 -2.070 0.00 0.00 H +ATOM 219 HG SER A 14 4.150 -4.078 0.666 0.00 0.00 H +ATOM 220 N GLY A 15 8.336 -3.840 -0.998 0.00 0.00 N +ATOM 221 CA GLY A 15 9.395 -3.094 -1.693 0.00 0.00 C +ATOM 222 C GLY A 15 8.943 -1.756 -2.301 0.00 0.00 C +ATOM 223 O GLY A 15 9.512 -1.327 -3.303 0.00 0.00 O +ATOM 224 H GLY A 15 8.352 -3.897 0.012 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.206 -2.893 -0.996 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.795 -3.712 -2.500 0.00 0.00 H +ATOM 227 N ARG A 16 7.916 -1.105 -1.732 0.00 0.00 N +ATOM 228 CA ARG A 16 7.364 0.181 -2.198 0.00 0.00 C +ATOM 229 C ARG A 16 6.867 1.046 -1.024 0.00 0.00 C +ATOM 230 O ARG A 16 6.262 0.497 -0.098 0.00 0.00 O +ATOM 231 CB ARG A 16 6.251 -0.057 -3.241 0.00 0.00 C +ATOM 232 CG ARG A 16 5.161 -1.058 -2.811 0.00 0.00 C +ATOM 233 CD ARG A 16 4.134 -1.346 -3.924 0.00 0.00 C +ATOM 234 NE ARG A 16 4.103 -2.766 -4.336 0.00 0.00 N +ATOM 235 CZ ARG A 16 5.054 -3.492 -4.909 0.00 0.00 C +ATOM 236 NH1 ARG A 16 6.220 -2.996 -5.246 0.00 0.00 N +ATOM 237 NH2 ARG A 16 4.821 -4.753 -5.163 0.00 0.00 N +ATOM 238 H ARG A 16 7.511 -1.511 -0.898 0.00 0.00 H +ATOM 239 HA ARG A 16 8.172 0.718 -2.695 0.00 0.00 H +ATOM 240 1HB ARG A 16 5.778 0.884 -3.444 0.00 0.00 H +ATOM 241 2HB ARG A 16 6.725 -0.430 -4.149 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.634 -1.981 -2.535 0.00 0.00 H +ATOM 243 2HG ARG A 16 4.637 -0.670 -1.938 0.00 0.00 H +ATOM 244 1HD ARG A 16 3.159 -1.073 -3.568 0.00 0.00 H +ATOM 245 2HD ARG A 16 4.340 -0.723 -4.795 0.00 0.00 H +ATOM 246 HE ARG A 16 3.238 -3.299 -4.232 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 6.407 -2.037 -5.038 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 6.943 -3.615 -5.560 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 3.839 -5.043 -5.009 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 5.505 -5.381 -5.529 0.00 0.00 H +ATOM 251 N PRO A 17 7.083 2.378 -1.045 0.00 0.00 N +ATOM 252 CA PRO A 17 6.638 3.277 0.023 0.00 0.00 C +ATOM 253 C PRO A 17 5.104 3.442 0.035 0.00 0.00 C +ATOM 254 O PRO A 17 4.455 3.170 -0.978 0.00 0.00 O +ATOM 255 CB PRO A 17 7.343 4.610 -0.260 0.00 0.00 C +ATOM 256 CG PRO A 17 7.496 4.611 -1.779 0.00 0.00 C +ATOM 257 CD PRO A 17 7.741 3.138 -2.101 0.00 0.00 C +ATOM 258 HA PRO A 17 6.968 2.888 0.986 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.744 5.438 0.067 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.332 4.604 0.204 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.603 4.967 -2.256 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.328 5.240 -2.103 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.319 2.890 -3.056 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.812 2.932 -2.083 0.00 0.00 H +ATOM 265 N PRO A 18 4.512 3.890 1.161 0.00 0.00 N +ATOM 266 CA PRO A 18 3.074 4.111 1.260 0.00 0.00 C +ATOM 267 C PRO A 18 2.616 5.335 0.440 0.00 0.00 C +ATOM 268 O PRO A 18 3.395 6.265 0.230 0.00 0.00 O +ATOM 269 CB PRO A 18 2.796 4.301 2.754 0.00 0.00 C +ATOM 270 CG PRO A 18 4.105 4.879 3.287 0.00 0.00 C +ATOM 271 CD PRO A 18 5.162 4.183 2.431 0.00 0.00 C +ATOM 272 HA PRO A 18 2.556 3.220 0.910 0.00 0.00 H +ATOM 273 1HB PRO A 18 1.983 4.984 2.910 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.610 3.329 3.214 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.140 5.943 3.153 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.240 4.666 4.348 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.005 4.829 2.279 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.463 3.249 2.906 0.00 0.00 H +ATOM 279 N PRO A 19 1.341 5.370 0.004 0.00 0.00 N +ATOM 280 CA PRO A 19 0.777 6.481 -0.754 0.00 0.00 C +ATOM 281 C PRO A 19 0.447 7.673 0.157 0.00 0.00 C +ATOM 282 O PRO A 19 -0.482 7.605 0.965 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.466 5.904 -1.437 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.933 4.811 -0.475 0.00 0.00 C +ATOM 285 CD PRO A 19 0.371 4.292 0.127 0.00 0.00 C +ATOM 286 HA PRO A 19 1.481 6.804 -1.523 0.00 0.00 H +ATOM 287 1HB PRO A 19 -1.221 6.657 -1.557 0.00 0.00 H +ATOM 288 2HB PRO A 19 -0.172 5.448 -2.384 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.573 5.216 0.285 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.468 4.019 -0.996 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.227 4.038 1.160 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.725 3.441 -0.450 0.00 0.00 H +ATOM 293 N SER A 20 1.209 8.762 0.004 0.00 0.00 N +ATOM 294 CA SER A 20 1.059 10.038 0.716 0.00 0.00 C +ATOM 295 C SER A 20 1.217 11.216 -0.248 0.00 0.00 C +ATOM 296 O SER A 20 2.389 11.403 -0.664 0.00 0.00 O +ATOM 297 CB SER A 20 2.098 10.115 1.845 0.00 0.00 C +ATOM 298 OG SER A 20 3.359 10.263 1.230 0.00 0.00 O +ATOM 299 OXT SER A 20 0.202 11.886 -0.520 0.00 0.00 O +ATOM 300 H SER A 20 1.991 8.709 -0.634 0.00 0.00 H +ATOM 301 HA SER A 20 0.060 10.107 1.146 0.00 0.00 H +ATOM 302 1HB SER A 20 1.894 10.958 2.477 0.00 0.00 H +ATOM 303 2HB SER A 20 2.070 9.211 2.456 0.00 0.00 H +ATOM 304 HG SER A 20 3.120 10.769 0.374 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 11 +ATOM 1 N ASN A 1 -6.688 7.436 -0.473 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.529 6.238 -0.712 0.00 0.00 C +ATOM 3 C ASN A 1 -6.749 5.006 -1.210 0.00 0.00 C +ATOM 4 O ASN A 1 -7.279 3.906 -1.158 0.00 0.00 O +ATOM 5 CB ASN A 1 -8.713 6.573 -1.639 0.00 0.00 C +ATOM 6 CG ASN A 1 -9.880 5.632 -1.366 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -10.413 5.629 -0.269 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -10.300 4.816 -2.315 0.00 0.00 N +ATOM 9 1H ASN A 1 -5.936 7.221 0.168 0.00 0.00 H +ATOM 10 2H ASN A 1 -6.305 7.780 -1.344 0.00 0.00 H +ATOM 11 3H ASN A 1 -7.252 8.169 -0.065 0.00 0.00 H +ATOM 12 HA ASN A 1 -7.963 5.944 0.246 0.00 0.00 H +ATOM 13 1HB ASN A 1 -9.025 7.584 -1.463 0.00 0.00 H +ATOM 14 2HB ASN A 1 -8.412 6.523 -2.686 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -9.869 4.743 -3.220 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -11.067 4.224 -2.039 0.00 0.00 H +ATOM 17 N LEU A 2 -5.494 5.147 -1.665 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.691 4.051 -2.237 0.00 0.00 C +ATOM 19 C LEU A 2 -4.046 3.125 -1.181 0.00 0.00 C +ATOM 20 O LEU A 2 -3.429 2.120 -1.531 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.615 4.692 -3.131 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.196 5.327 -4.413 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -3.432 6.605 -4.768 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -4.134 4.351 -5.589 0.00 0.00 C +ATOM 25 H LEU A 2 -5.038 6.044 -1.695 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.328 3.419 -2.859 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.113 5.455 -2.568 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.872 3.942 -3.409 0.00 0.00 H +ATOM 29 HG LEU A 2 -5.238 5.607 -4.254 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -3.529 7.331 -3.961 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -2.377 6.382 -4.926 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -3.850 7.041 -5.676 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -3.107 4.029 -5.760 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -4.756 3.481 -5.378 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -4.508 4.834 -6.491 0.00 0.00 H +ATOM 36 N TYR A 3 -4.195 3.445 0.111 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.594 2.700 1.221 0.00 0.00 C +ATOM 38 C TYR A 3 -4.029 1.227 1.239 0.00 0.00 C +ATOM 39 O TYR A 3 -3.224 0.352 1.545 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.934 3.395 2.550 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.766 3.426 3.514 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.987 4.594 3.643 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.442 2.278 4.260 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.891 4.614 4.527 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.344 2.291 5.138 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.566 3.461 5.272 0.00 0.00 C +ATOM 47 OH TYR A 3 0.481 3.472 6.138 0.00 0.00 O +ATOM 48 H TYR A 3 -4.719 4.274 0.329 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.512 2.721 1.090 0.00 0.00 H +ATOM 50 1HB TYR A 3 -4.233 4.404 2.342 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.777 2.889 3.026 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -2.219 5.478 3.065 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.039 1.385 4.148 0.00 0.00 H +ATOM 54 HE1 TYR A 3 -0.292 5.509 4.627 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.086 1.416 5.715 0.00 0.00 H +ATOM 56 HH TYR A 3 0.250 3.913 6.958 0.00 0.00 H +ATOM 57 N ILE A 4 -5.286 0.955 0.858 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.847 -0.393 0.739 0.00 0.00 C +ATOM 59 C ILE A 4 -5.076 -1.179 -0.327 0.00 0.00 C +ATOM 60 O ILE A 4 -4.596 -2.269 -0.040 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.361 -0.341 0.420 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.160 0.545 1.415 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.962 -1.760 0.413 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -9.201 1.423 0.710 0.00 0.00 C +ATOM 65 H ILE A 4 -5.875 1.740 0.624 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.714 -0.910 1.692 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.471 0.071 -0.583 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -8.664 -0.092 2.116 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.498 1.210 1.968 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.462 -2.390 -0.323 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.853 -2.219 1.398 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.022 -1.713 0.159 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -8.755 1.914 -0.157 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -10.046 0.816 0.386 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.552 2.192 1.399 0.00 0.00 H +ATOM 76 N GLN A 5 -4.908 -0.611 -1.532 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.116 -1.188 -2.627 0.00 0.00 C +ATOM 78 C GLN A 5 -2.676 -1.485 -2.194 0.00 0.00 C +ATOM 79 O GLN A 5 -2.183 -2.586 -2.432 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.133 -0.239 -3.843 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.217 -0.612 -4.859 0.00 0.00 C +ATOM 82 CD GLN A 5 -5.369 0.472 -5.923 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -6.272 1.289 -5.876 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -4.484 0.535 -6.899 0.00 0.00 N +ATOM 85 H GLN A 5 -5.264 0.324 -1.655 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.559 -2.141 -2.917 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.314 0.761 -3.498 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.168 -0.273 -4.350 0.00 0.00 H +ATOM 89 1HG GLN A 5 -4.948 -1.535 -5.335 0.00 0.00 H +ATOM 90 2HG GLN A 5 -6.173 -0.735 -4.347 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -3.716 -0.109 -6.984 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -4.657 1.272 -7.562 0.00 0.00 H +ATOM 93 N TRP A 6 -2.015 -0.526 -1.535 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.661 -0.714 -1.009 0.00 0.00 C +ATOM 95 C TRP A 6 -0.581 -1.833 0.042 0.00 0.00 C +ATOM 96 O TRP A 6 0.287 -2.706 -0.046 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.147 0.614 -0.453 0.00 0.00 C +ATOM 98 CG TRP A 6 1.240 0.540 0.100 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.369 0.426 -0.635 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.668 0.524 1.498 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.457 0.329 0.207 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.087 0.401 1.528 0.00 0.00 C +ATOM 103 CE3 TRP A 6 1.008 0.607 2.744 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.824 0.375 2.719 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.737 0.578 3.950 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.140 0.468 3.941 0.00 0.00 C +ATOM 107 H TRP A 6 -2.482 0.369 -1.404 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.009 -1.011 -1.832 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.158 1.339 -1.244 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.819 0.959 0.333 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.409 0.399 -1.716 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.432 0.245 -0.091 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.065 0.714 2.764 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.901 0.285 2.682 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.222 0.668 4.895 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.687 0.462 4.872 0.00 0.00 H +ATOM 117 N LEU A 7 -1.500 -1.852 1.018 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.566 -2.933 2.003 0.00 0.00 C +ATOM 119 C LEU A 7 -1.887 -4.289 1.365 0.00 0.00 C +ATOM 120 O LEU A 7 -1.341 -5.295 1.810 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.578 -2.606 3.117 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.079 -1.558 4.127 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.224 -1.188 5.075 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -0.891 -2.038 4.980 0.00 0.00 C +ATOM 125 H LEU A 7 -2.182 -1.096 1.068 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.574 -3.041 2.436 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.475 -2.234 2.660 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.812 -3.520 3.665 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.776 -0.664 3.583 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.066 -0.795 4.505 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.553 -2.070 5.626 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -2.889 -0.433 5.787 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.235 -2.453 5.927 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.314 -2.808 4.473 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.234 -1.196 5.184 0.00 0.00 H +ATOM 136 N LYS A 8 -2.711 -4.325 0.308 0.00 0.00 N +ATOM 137 CA LYS A 8 -3.090 -5.545 -0.417 0.00 0.00 C +ATOM 138 C LYS A 8 -1.889 -6.299 -0.992 0.00 0.00 C +ATOM 139 O LYS A 8 -1.885 -7.526 -0.985 0.00 0.00 O +ATOM 140 CB LYS A 8 -4.077 -5.189 -1.537 0.00 0.00 C +ATOM 141 CG LYS A 8 -4.961 -6.377 -1.915 0.00 0.00 C +ATOM 142 CD LYS A 8 -6.092 -5.927 -2.853 0.00 0.00 C +ATOM 143 CE LYS A 8 -6.345 -6.989 -3.925 0.00 0.00 C +ATOM 144 NZ LYS A 8 -7.706 -6.871 -4.496 0.00 0.00 N +ATOM 145 H LYS A 8 -3.163 -3.451 0.044 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.576 -6.217 0.293 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.702 -4.383 -1.205 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.527 -4.857 -2.421 0.00 0.00 H +ATOM 149 1HG LYS A 8 -4.364 -7.118 -2.411 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.410 -6.796 -1.012 0.00 0.00 H +ATOM 151 1HD LYS A 8 -6.988 -5.780 -2.282 0.00 0.00 H +ATOM 152 2HD LYS A 8 -5.831 -4.988 -3.347 0.00 0.00 H +ATOM 153 1HE LYS A 8 -5.625 -6.869 -4.712 0.00 0.00 H +ATOM 154 2HE LYS A 8 -6.210 -7.979 -3.483 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -8.393 -7.094 -3.788 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -7.869 -5.930 -4.825 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -7.818 -7.515 -5.269 0.00 0.00 H +ATOM 158 N ASP A 9 -0.879 -5.565 -1.461 0.00 0.00 N +ATOM 159 CA ASP A 9 0.388 -6.124 -1.938 0.00 0.00 C +ATOM 160 C ASP A 9 1.241 -6.707 -0.792 0.00 0.00 C +ATOM 161 O ASP A 9 2.087 -7.564 -1.026 0.00 0.00 O +ATOM 162 CB ASP A 9 1.146 -5.019 -2.691 0.00 0.00 C +ATOM 163 CG ASP A 9 2.006 -5.586 -3.819 0.00 0.00 C +ATOM 164 OD1 ASP A 9 3.181 -5.908 -3.534 0.00 0.00 O +ATOM 165 OD2 ASP A 9 1.487 -5.664 -4.954 0.00 0.00 O +ATOM 166 H ASP A 9 -0.992 -4.558 -1.468 0.00 0.00 H +ATOM 167 HA ASP A 9 0.170 -6.935 -2.635 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.435 -4.333 -3.108 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.772 -4.458 -1.992 0.00 0.00 H +ATOM 170 N GLY A 10 0.985 -6.274 0.450 0.00 0.00 N +ATOM 171 CA GLY A 10 1.737 -6.639 1.646 0.00 0.00 C +ATOM 172 C GLY A 10 2.495 -5.468 2.278 0.00 0.00 C +ATOM 173 O GLY A 10 3.461 -5.715 3.003 0.00 0.00 O +ATOM 174 H GLY A 10 0.165 -5.692 0.580 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.039 -7.025 2.389 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.442 -7.433 1.411 0.00 0.00 H +ATOM 177 N GLY A 11 2.110 -4.213 1.995 0.00 0.00 N +ATOM 178 CA GLY A 11 2.673 -3.013 2.615 0.00 0.00 C +ATOM 179 C GLY A 11 4.207 -2.948 2.501 0.00 0.00 C +ATOM 180 O GLY A 11 4.725 -3.042 1.386 0.00 0.00 O +ATOM 181 H GLY A 11 1.398 -4.072 1.288 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.258 -2.139 2.116 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.357 -2.986 3.655 0.00 0.00 H +ATOM 184 N PRO A 12 4.960 -2.809 3.616 0.00 0.00 N +ATOM 185 CA PRO A 12 6.424 -2.779 3.578 0.00 0.00 C +ATOM 186 C PRO A 12 7.069 -4.028 2.960 0.00 0.00 C +ATOM 187 O PRO A 12 8.189 -3.932 2.461 0.00 0.00 O +ATOM 188 CB PRO A 12 6.890 -2.607 5.031 0.00 0.00 C +ATOM 189 CG PRO A 12 5.663 -2.077 5.767 0.00 0.00 C +ATOM 190 CD PRO A 12 4.496 -2.685 4.991 0.00 0.00 C +ATOM 191 HA PRO A 12 6.736 -1.908 3.002 0.00 0.00 H +ATOM 192 1HB PRO A 12 7.202 -3.547 5.443 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.726 -1.910 5.099 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.657 -2.404 6.789 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.630 -0.990 5.687 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.243 -3.649 5.389 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.623 -2.038 5.075 0.00 0.00 H +ATOM 198 N SER A 13 6.387 -5.186 2.959 0.00 0.00 N +ATOM 199 CA SER A 13 6.949 -6.443 2.439 0.00 0.00 C +ATOM 200 C SER A 13 7.314 -6.364 0.949 0.00 0.00 C +ATOM 201 O SER A 13 8.295 -6.974 0.530 0.00 0.00 O +ATOM 202 CB SER A 13 6.004 -7.621 2.705 0.00 0.00 C +ATOM 203 OG SER A 13 4.930 -7.624 1.798 0.00 0.00 O +ATOM 204 H SER A 13 5.432 -5.191 3.307 0.00 0.00 H +ATOM 205 HA SER A 13 7.871 -6.641 2.985 0.00 0.00 H +ATOM 206 1HB SER A 13 6.551 -8.539 2.604 0.00 0.00 H +ATOM 207 2HB SER A 13 5.606 -7.556 3.718 0.00 0.00 H +ATOM 208 HG SER A 13 4.348 -6.883 2.036 0.00 0.00 H +ATOM 209 N SER A 14 6.579 -5.561 0.169 0.00 0.00 N +ATOM 210 CA SER A 14 6.820 -5.327 -1.256 0.00 0.00 C +ATOM 211 C SER A 14 7.922 -4.294 -1.522 0.00 0.00 C +ATOM 212 O SER A 14 8.242 -4.017 -2.677 0.00 0.00 O +ATOM 213 CB SER A 14 5.537 -4.831 -1.928 0.00 0.00 C +ATOM 214 OG SER A 14 4.441 -5.626 -1.548 0.00 0.00 O +ATOM 215 H SER A 14 5.746 -5.132 0.560 0.00 0.00 H +ATOM 216 HA SER A 14 7.104 -6.271 -1.725 0.00 0.00 H +ATOM 217 1HB SER A 14 5.355 -3.815 -1.634 0.00 0.00 H +ATOM 218 2HB SER A 14 5.656 -4.884 -3.011 0.00 0.00 H +ATOM 219 HG SER A 14 3.881 -5.799 -2.406 0.00 0.00 H +ATOM 220 N GLY A 15 8.461 -3.653 -0.477 0.00 0.00 N +ATOM 221 CA GLY A 15 9.520 -2.646 -0.549 0.00 0.00 C +ATOM 222 C GLY A 15 9.063 -1.246 -0.987 0.00 0.00 C +ATOM 223 O GLY A 15 9.688 -0.260 -0.601 0.00 0.00 O +ATOM 224 H GLY A 15 8.144 -3.918 0.453 0.00 0.00 H +ATOM 225 1HA GLY A 15 9.982 -2.562 0.434 0.00 0.00 H +ATOM 226 2HA GLY A 15 10.282 -2.988 -1.252 0.00 0.00 H +ATOM 227 N ARG A 16 7.983 -1.136 -1.775 0.00 0.00 N +ATOM 228 CA ARG A 16 7.407 0.144 -2.217 0.00 0.00 C +ATOM 229 C ARG A 16 6.873 0.959 -1.017 0.00 0.00 C +ATOM 230 O ARG A 16 6.188 0.381 -0.171 0.00 0.00 O +ATOM 231 CB ARG A 16 6.295 -0.134 -3.247 0.00 0.00 C +ATOM 232 CG ARG A 16 5.773 1.159 -3.895 0.00 0.00 C +ATOM 233 CD ARG A 16 4.638 0.926 -4.896 0.00 0.00 C +ATOM 234 NE ARG A 16 5.119 0.301 -6.142 0.00 0.00 N +ATOM 235 CZ ARG A 16 4.470 0.248 -7.298 0.00 0.00 C +ATOM 236 NH1 ARG A 16 3.270 0.763 -7.440 0.00 0.00 N +ATOM 237 NH2 ARG A 16 5.020 -0.326 -8.342 0.00 0.00 N +ATOM 238 H ARG A 16 7.569 -2.007 -2.081 0.00 0.00 H +ATOM 239 HA ARG A 16 8.207 0.703 -2.701 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.686 -0.773 -4.015 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.468 -0.652 -2.755 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.414 1.807 -3.119 0.00 0.00 H +ATOM 243 2HG ARG A 16 6.591 1.664 -4.410 0.00 0.00 H +ATOM 244 1HD ARG A 16 3.906 0.283 -4.446 0.00 0.00 H +ATOM 245 2HD ARG A 16 4.201 1.899 -5.127 0.00 0.00 H +ATOM 246 HE ARG A 16 6.032 -0.122 -6.114 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 2.845 1.192 -6.637 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 2.779 0.716 -8.314 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 5.933 -0.740 -8.273 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 4.520 -0.368 -9.211 0.00 0.00 H +ATOM 251 N PRO A 17 7.105 2.288 -0.945 0.00 0.00 N +ATOM 252 CA PRO A 17 6.592 3.134 0.139 0.00 0.00 C +ATOM 253 C PRO A 17 5.058 3.310 0.093 0.00 0.00 C +ATOM 254 O PRO A 17 4.451 3.102 -0.962 0.00 0.00 O +ATOM 255 CB PRO A 17 7.309 4.480 -0.034 0.00 0.00 C +ATOM 256 CG PRO A 17 7.588 4.545 -1.531 0.00 0.00 C +ATOM 257 CD PRO A 17 7.889 3.089 -1.878 0.00 0.00 C +ATOM 258 HA PRO A 17 6.871 2.694 1.095 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.679 5.292 0.274 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.253 4.460 0.511 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.731 4.902 -2.069 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.431 5.198 -1.763 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.597 2.878 -2.889 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.949 2.883 -1.728 0.00 0.00 H +ATOM 265 N PRO A 18 4.425 3.724 1.211 0.00 0.00 N +ATOM 266 CA PRO A 18 2.983 3.945 1.275 0.00 0.00 C +ATOM 267 C PRO A 18 2.554 5.198 0.492 0.00 0.00 C +ATOM 268 O PRO A 18 3.293 6.183 0.449 0.00 0.00 O +ATOM 269 CB PRO A 18 2.654 4.089 2.764 0.00 0.00 C +ATOM 270 CG PRO A 18 3.948 4.624 3.370 0.00 0.00 C +ATOM 271 CD PRO A 18 5.036 3.983 2.507 0.00 0.00 C +ATOM 272 HA PRO A 18 2.476 3.068 0.878 0.00 0.00 H +ATOM 273 1HB PRO A 18 1.847 4.781 2.913 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.438 3.109 3.186 0.00 0.00 H +ATOM 275 1HG PRO A 18 3.988 5.694 3.306 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.049 4.343 4.419 0.00 0.00 H +ATOM 277 1HD PRO A 18 5.868 4.652 2.399 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.351 3.039 2.955 0.00 0.00 H +ATOM 279 N PRO A 19 1.342 5.203 -0.093 0.00 0.00 N +ATOM 280 CA PRO A 19 0.805 6.357 -0.803 0.00 0.00 C +ATOM 281 C PRO A 19 0.320 7.423 0.190 0.00 0.00 C +ATOM 282 O PRO A 19 -0.257 7.100 1.229 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.339 5.795 -1.648 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.864 4.631 -0.807 0.00 0.00 C +ATOM 285 CD PRO A 19 0.380 4.112 -0.089 0.00 0.00 C +ATOM 286 HA PRO A 19 1.566 6.787 -1.457 0.00 0.00 H +ATOM 287 1HB PRO A 19 -1.102 6.533 -1.800 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.063 5.409 -2.586 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.599 4.969 -0.102 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.304 3.856 -1.430 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.138 3.834 0.919 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.800 3.273 -0.642 0.00 0.00 H +ATOM 293 N SER A 20 0.540 8.696 -0.154 0.00 0.00 N +ATOM 294 CA SER A 20 0.107 9.883 0.597 0.00 0.00 C +ATOM 295 C SER A 20 -0.517 10.892 -0.359 0.00 0.00 C +ATOM 296 O SER A 20 0.173 11.221 -1.351 0.00 0.00 O +ATOM 297 CB SER A 20 1.287 10.518 1.338 0.00 0.00 C +ATOM 298 OG SER A 20 1.823 9.586 2.254 0.00 0.00 O +ATOM 299 OXT SER A 20 -1.676 11.275 -0.100 0.00 0.00 O +ATOM 300 H SER A 20 0.976 8.906 -1.042 0.00 0.00 H +ATOM 301 HA SER A 20 -0.660 9.612 1.323 0.00 0.00 H +ATOM 302 1HB SER A 20 2.043 10.801 0.631 0.00 0.00 H +ATOM 303 2HB SER A 20 0.947 11.404 1.878 0.00 0.00 H +ATOM 304 HG SER A 20 1.894 8.744 1.792 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 12 +ATOM 1 N ASN A 1 -4.775 8.349 0.978 0.00 0.00 N +ATOM 2 CA ASN A 1 -5.666 7.501 0.145 0.00 0.00 C +ATOM 3 C ASN A 1 -4.883 6.315 -0.422 0.00 0.00 C +ATOM 4 O ASN A 1 -3.710 6.189 -0.099 0.00 0.00 O +ATOM 5 CB ASN A 1 -6.368 8.312 -0.963 0.00 0.00 C +ATOM 6 CG ASN A 1 -7.731 7.695 -1.245 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -8.561 7.621 -0.357 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -7.984 7.161 -2.427 0.00 0.00 N +ATOM 9 1H ASN A 1 -4.291 7.782 1.665 0.00 0.00 H +ATOM 10 2H ASN A 1 -4.059 8.774 0.407 0.00 0.00 H +ATOM 11 3H ASN A 1 -5.305 9.067 1.452 0.00 0.00 H +ATOM 12 HA ASN A 1 -6.445 7.096 0.797 0.00 0.00 H +ATOM 13 1HB ASN A 1 -6.493 9.328 -0.640 0.00 0.00 H +ATOM 14 2HB ASN A 1 -5.758 8.337 -1.869 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -7.370 7.224 -3.224 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -8.930 6.818 -2.517 0.00 0.00 H +ATOM 17 N LEU A 2 -5.505 5.439 -1.230 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.870 4.301 -1.933 0.00 0.00 C +ATOM 19 C LEU A 2 -4.253 3.217 -1.013 0.00 0.00 C +ATOM 20 O LEU A 2 -3.725 2.212 -1.488 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.879 4.858 -2.987 0.00 0.00 C +ATOM 22 CG LEU A 2 -3.862 4.103 -4.338 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -3.942 5.102 -5.500 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -2.594 3.266 -4.529 0.00 0.00 C +ATOM 25 H LEU A 2 -6.484 5.595 -1.443 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.671 3.797 -2.474 0.00 0.00 H +ATOM 27 1HB LEU A 2 -4.141 5.880 -3.181 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.875 4.881 -2.566 0.00 0.00 H +ATOM 29 HG LEU A 2 -4.728 3.445 -4.407 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -4.863 5.680 -5.430 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -3.088 5.780 -5.472 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -3.942 4.567 -6.450 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -1.714 3.909 -4.532 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -2.501 2.537 -3.726 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -2.650 2.733 -5.479 0.00 0.00 H +ATOM 36 N TYR A 3 -4.358 3.387 0.311 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.724 2.561 1.334 0.00 0.00 C +ATOM 38 C TYR A 3 -4.131 1.084 1.243 0.00 0.00 C +ATOM 39 O TYR A 3 -3.272 0.213 1.349 0.00 0.00 O +ATOM 40 CB TYR A 3 -4.034 3.171 2.713 0.00 0.00 C +ATOM 41 CG TYR A 3 -3.135 2.703 3.842 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.737 2.851 3.727 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -3.685 2.171 5.024 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.891 2.412 4.759 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -2.842 1.741 6.067 0.00 0.00 C +ATOM 46 CZ TYR A 3 -1.438 1.829 5.920 0.00 0.00 C +ATOM 47 OH TYR A 3 -0.611 1.332 6.879 0.00 0.00 O +ATOM 48 H TYR A 3 -4.748 4.266 0.609 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.648 2.608 1.169 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.940 4.237 2.633 0.00 0.00 H +ATOM 51 2HB TYR A 3 -5.076 2.964 2.965 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.301 3.304 2.848 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -4.757 2.089 5.139 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.181 2.515 4.674 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -3.268 1.331 6.971 0.00 0.00 H +ATOM 56 HH TYR A 3 -1.077 0.804 7.527 0.00 0.00 H +ATOM 57 N ILE A 4 -5.411 0.798 0.958 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.929 -0.561 0.735 0.00 0.00 C +ATOM 59 C ILE A 4 -5.151 -1.265 -0.392 0.00 0.00 C +ATOM 60 O ILE A 4 -4.770 -2.424 -0.234 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.448 -0.558 0.412 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.318 0.310 1.355 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -8.010 -2.000 0.433 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.502 1.763 0.894 0.00 0.00 C +ATOM 65 H ILE A 4 -6.043 1.576 0.880 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.774 -1.132 1.651 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.573 -0.182 -0.605 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -9.288 -0.144 1.429 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.900 0.296 2.364 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.241 -2.738 0.216 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -8.427 -2.236 1.414 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -8.799 -2.084 -0.315 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.575 2.327 0.979 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -8.846 1.782 -0.141 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.256 2.242 1.519 0.00 0.00 H +ATOM 76 N GLN A 5 -4.901 -0.573 -1.513 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.125 -1.106 -2.634 0.00 0.00 C +ATOM 78 C GLN A 5 -2.693 -1.437 -2.204 0.00 0.00 C +ATOM 79 O GLN A 5 -2.251 -2.565 -2.402 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.128 -0.128 -3.830 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.010 -0.590 -5.001 0.00 0.00 C +ATOM 82 CD GLN A 5 -4.334 -0.299 -6.339 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -4.559 0.724 -6.965 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -3.468 -1.181 -6.803 0.00 0.00 N +ATOM 85 H GLN A 5 -5.142 0.409 -1.535 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.578 -2.049 -2.940 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.488 0.824 -3.489 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.103 -0.020 -4.191 0.00 0.00 H +ATOM 89 1HG GLN A 5 -5.182 -1.646 -4.916 0.00 0.00 H +ATOM 90 2HG GLN A 5 -5.966 -0.069 -4.961 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -3.220 -2.017 -6.300 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -3.046 -0.932 -7.681 0.00 0.00 H +ATOM 93 N TRP A 6 -1.990 -0.483 -1.580 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.617 -0.690 -1.102 0.00 0.00 C +ATOM 95 C TRP A 6 -0.505 -1.806 -0.047 0.00 0.00 C +ATOM 96 O TRP A 6 0.434 -2.605 -0.072 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.075 0.634 -0.556 0.00 0.00 C +ATOM 98 CG TRP A 6 1.309 0.540 0.003 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.446 0.522 -0.728 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.725 0.405 1.396 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.531 0.366 0.112 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.148 0.312 1.431 0.00 0.00 C +ATOM 103 CE3 TRP A 6 1.050 0.354 2.636 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.871 0.207 2.626 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.766 0.241 3.845 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.172 0.180 3.843 0.00 0.00 C +ATOM 107 H TRP A 6 -2.436 0.418 -1.445 0.00 0.00 H +ATOM 108 HA TRP A 6 0.001 -0.996 -1.948 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.069 1.351 -1.354 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.741 0.996 0.231 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.490 0.606 -1.806 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.506 0.317 -0.195 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.028 0.413 2.652 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.948 0.144 2.596 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.233 0.211 4.786 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.712 0.109 4.775 0.00 0.00 H +ATOM 117 N LEU A 7 -1.478 -1.903 0.868 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.565 -3.023 1.803 0.00 0.00 C +ATOM 119 C LEU A 7 -1.788 -4.359 1.077 0.00 0.00 C +ATOM 120 O LEU A 7 -1.184 -5.351 1.478 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.659 -2.772 2.854 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.323 -1.690 3.899 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.521 -1.550 4.842 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.085 -2.027 4.739 0.00 0.00 C +ATOM 125 H LEU A 7 -2.200 -1.184 0.892 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.606 -3.120 2.310 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.552 -2.472 2.340 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.840 -3.707 3.385 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.150 -0.733 3.410 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.397 -1.228 4.278 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.729 -2.502 5.330 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.305 -0.807 5.605 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.199 -3.007 5.202 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.194 -2.019 4.114 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.952 -1.273 5.515 0.00 0.00 H +ATOM 136 N LYS A 8 -2.578 -4.390 -0.010 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.803 -5.590 -0.835 0.00 0.00 C +ATOM 138 C LYS A 8 -1.523 -6.177 -1.436 0.00 0.00 C +ATOM 139 O LYS A 8 -1.444 -7.395 -1.565 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.841 -5.306 -1.943 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.102 -6.183 -1.820 0.00 0.00 C +ATOM 142 CD LYS A 8 -6.388 -5.360 -1.964 0.00 0.00 C +ATOM 143 CE LYS A 8 -7.575 -6.172 -1.439 0.00 0.00 C +ATOM 144 NZ LYS A 8 -8.803 -5.348 -1.365 0.00 0.00 N +ATOM 145 H LYS A 8 -3.058 -3.531 -0.269 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.176 -6.367 -0.170 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.133 -4.275 -1.883 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.394 -5.473 -2.925 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.081 -6.931 -2.589 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.122 -6.674 -0.847 0.00 0.00 H +ATOM 151 1HD LYS A 8 -6.297 -4.453 -1.399 0.00 0.00 H +ATOM 152 2HD LYS A 8 -6.539 -5.092 -3.010 0.00 0.00 H +ATOM 153 1HE LYS A 8 -7.750 -7.001 -2.098 0.00 0.00 H +ATOM 154 2HE LYS A 8 -7.320 -6.540 -0.441 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -8.641 -4.541 -0.776 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -9.066 -5.030 -2.289 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -9.564 -5.888 -0.973 0.00 0.00 H +ATOM 158 N ASP A 9 -0.517 -5.351 -1.751 0.00 0.00 N +ATOM 159 CA ASP A 9 0.810 -5.841 -2.151 0.00 0.00 C +ATOM 160 C ASP A 9 1.554 -6.575 -1.011 0.00 0.00 C +ATOM 161 O ASP A 9 2.438 -7.380 -1.298 0.00 0.00 O +ATOM 162 CB ASP A 9 1.696 -4.676 -2.632 0.00 0.00 C +ATOM 163 CG ASP A 9 1.245 -3.986 -3.921 0.00 0.00 C +ATOM 164 OD1 ASP A 9 0.666 -2.883 -3.811 0.00 0.00 O +ATOM 165 OD2 ASP A 9 1.597 -4.502 -5.006 0.00 0.00 O +ATOM 166 H ASP A 9 -0.685 -4.351 -1.702 0.00 0.00 H +ATOM 167 HA ASP A 9 0.696 -6.548 -2.974 0.00 0.00 H +ATOM 168 1HB ASP A 9 1.720 -3.937 -1.854 0.00 0.00 H +ATOM 169 2HB ASP A 9 2.698 -5.068 -2.815 0.00 0.00 H +ATOM 170 N GLY A 10 1.225 -6.295 0.263 0.00 0.00 N +ATOM 171 CA GLY A 10 1.982 -6.737 1.446 0.00 0.00 C +ATOM 172 C GLY A 10 2.507 -5.606 2.352 0.00 0.00 C +ATOM 173 O GLY A 10 3.317 -5.867 3.245 0.00 0.00 O +ATOM 174 H GLY A 10 0.375 -5.762 0.424 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.336 -7.376 2.049 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.840 -7.334 1.133 0.00 0.00 H +ATOM 177 N GLY A 11 2.078 -4.353 2.136 0.00 0.00 N +ATOM 178 CA GLY A 11 2.489 -3.194 2.933 0.00 0.00 C +ATOM 179 C GLY A 11 4.018 -3.015 3.017 0.00 0.00 C +ATOM 180 O GLY A 11 4.676 -2.975 1.975 0.00 0.00 O +ATOM 181 H GLY A 11 1.434 -4.188 1.373 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.070 -2.296 2.478 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.056 -3.301 3.926 0.00 0.00 H +ATOM 184 N PRO A 12 4.624 -2.897 4.222 0.00 0.00 N +ATOM 185 CA PRO A 12 6.074 -2.717 4.372 0.00 0.00 C +ATOM 186 C PRO A 12 6.928 -3.824 3.735 0.00 0.00 C +ATOM 187 O PRO A 12 8.086 -3.582 3.404 0.00 0.00 O +ATOM 188 CB PRO A 12 6.342 -2.659 5.880 0.00 0.00 C +ATOM 189 CG PRO A 12 4.997 -2.271 6.487 0.00 0.00 C +ATOM 190 CD PRO A 12 3.985 -2.895 5.530 0.00 0.00 C +ATOM 191 HA PRO A 12 6.352 -1.763 3.924 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.663 -3.615 6.246 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.115 -1.929 6.121 0.00 0.00 H +ATOM 194 1HG PRO A 12 4.891 -2.675 7.475 0.00 0.00 H +ATOM 195 2HG PRO A 12 4.893 -1.186 6.477 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.753 -3.898 5.834 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.065 -2.308 5.536 0.00 0.00 H +ATOM 198 N SER A 13 6.371 -5.030 3.550 0.00 0.00 N +ATOM 199 CA SER A 13 7.084 -6.170 2.958 0.00 0.00 C +ATOM 200 C SER A 13 7.083 -6.156 1.418 0.00 0.00 C +ATOM 201 O SER A 13 7.625 -7.072 0.804 0.00 0.00 O +ATOM 202 CB SER A 13 6.515 -7.484 3.508 0.00 0.00 C +ATOM 203 OG SER A 13 6.707 -7.539 4.910 0.00 0.00 O +ATOM 204 H SER A 13 5.380 -5.139 3.743 0.00 0.00 H +ATOM 205 HA SER A 13 8.130 -6.125 3.264 0.00 0.00 H +ATOM 206 1HB SER A 13 5.466 -7.537 3.290 0.00 0.00 H +ATOM 207 2HB SER A 13 7.033 -8.329 3.054 0.00 0.00 H +ATOM 208 HG SER A 13 6.297 -6.766 5.305 0.00 0.00 H +ATOM 209 N SER A 14 6.505 -5.124 0.784 0.00 0.00 N +ATOM 210 CA SER A 14 6.326 -5.021 -0.674 0.00 0.00 C +ATOM 211 C SER A 14 7.445 -4.276 -1.413 0.00 0.00 C +ATOM 212 O SER A 14 7.363 -4.116 -2.632 0.00 0.00 O +ATOM 213 CB SER A 14 5.029 -4.263 -0.971 0.00 0.00 C +ATOM 214 OG SER A 14 3.953 -4.822 -0.267 0.00 0.00 O +ATOM 215 H SER A 14 6.012 -4.435 1.345 0.00 0.00 H +ATOM 216 HA SER A 14 6.241 -6.022 -1.098 0.00 0.00 H +ATOM 217 1HB SER A 14 5.146 -3.237 -0.678 0.00 0.00 H +ATOM 218 2HB SER A 14 4.818 -4.312 -2.040 0.00 0.00 H +ATOM 219 HG SER A 14 3.220 -4.203 -0.295 0.00 0.00 H +ATOM 220 N GLY A 15 8.438 -3.724 -0.707 0.00 0.00 N +ATOM 221 CA GLY A 15 9.507 -2.889 -1.274 0.00 0.00 C +ATOM 222 C GLY A 15 9.063 -1.480 -1.708 0.00 0.00 C +ATOM 223 O GLY A 15 9.798 -0.518 -1.489 0.00 0.00 O +ATOM 224 H GLY A 15 8.430 -3.884 0.291 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.304 -2.784 -0.538 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.927 -3.393 -2.147 0.00 0.00 H +ATOM 227 N ARG A 16 7.872 -1.340 -2.309 0.00 0.00 N +ATOM 228 CA ARG A 16 7.271 -0.051 -2.694 0.00 0.00 C +ATOM 229 C ARG A 16 6.858 0.790 -1.462 0.00 0.00 C +ATOM 230 O ARG A 16 6.260 0.241 -0.533 0.00 0.00 O +ATOM 231 CB ARG A 16 6.089 -0.273 -3.662 0.00 0.00 C +ATOM 232 CG ARG A 16 4.953 -1.164 -3.120 0.00 0.00 C +ATOM 233 CD ARG A 16 3.733 -1.249 -4.050 0.00 0.00 C +ATOM 234 NE ARG A 16 4.008 -2.020 -5.278 0.00 0.00 N +ATOM 235 CZ ARG A 16 4.304 -1.553 -6.487 0.00 0.00 C +ATOM 236 NH1 ARG A 16 4.332 -0.266 -6.751 0.00 0.00 N +ATOM 237 NH2 ARG A 16 4.584 -2.382 -7.463 0.00 0.00 N +ATOM 238 H ARG A 16 7.380 -2.207 -2.502 0.00 0.00 H +ATOM 239 HA ARG A 16 8.042 0.496 -3.233 0.00 0.00 H +ATOM 240 1HB ARG A 16 5.672 0.686 -3.902 0.00 0.00 H +ATOM 241 2HB ARG A 16 6.479 -0.726 -4.575 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.339 -2.155 -2.977 0.00 0.00 H +ATOM 243 2HG ARG A 16 4.607 -0.763 -2.173 0.00 0.00 H +ATOM 244 1HD ARG A 16 2.929 -1.722 -3.520 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.380 -0.245 -4.284 0.00 0.00 H +ATOM 246 HE ARG A 16 3.860 -3.017 -5.208 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 4.070 0.367 -6.019 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 4.528 0.072 -7.675 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 4.555 -3.374 -7.290 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 4.810 -2.036 -8.376 0.00 0.00 H +ATOM 251 N PRO A 17 7.111 2.116 -1.447 0.00 0.00 N +ATOM 252 CA PRO A 17 6.730 2.992 -0.332 0.00 0.00 C +ATOM 253 C PRO A 17 5.203 3.215 -0.255 0.00 0.00 C +ATOM 254 O PRO A 17 4.512 3.033 -1.262 0.00 0.00 O +ATOM 255 CB PRO A 17 7.472 4.309 -0.592 0.00 0.00 C +ATOM 256 CG PRO A 17 7.586 4.354 -2.114 0.00 0.00 C +ATOM 257 CD PRO A 17 7.780 2.885 -2.487 0.00 0.00 C +ATOM 258 HA PRO A 17 7.081 2.557 0.604 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.910 5.146 -0.224 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.471 4.256 -0.155 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.692 4.750 -2.556 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.426 4.969 -2.440 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.339 2.682 -3.444 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.845 2.645 -2.487 0.00 0.00 H +ATOM 265 N PRO A 18 4.666 3.621 0.914 0.00 0.00 N +ATOM 266 CA PRO A 18 3.235 3.860 1.094 0.00 0.00 C +ATOM 267 C PRO A 18 2.748 5.165 0.425 0.00 0.00 C +ATOM 268 O PRO A 18 3.529 6.100 0.248 0.00 0.00 O +ATOM 269 CB PRO A 18 3.024 3.899 2.612 0.00 0.00 C +ATOM 270 CG PRO A 18 4.361 4.406 3.146 0.00 0.00 C +ATOM 271 CD PRO A 18 5.372 3.796 2.177 0.00 0.00 C +ATOM 272 HA PRO A 18 2.688 3.015 0.682 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.228 4.570 2.871 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.846 2.890 2.983 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.404 5.478 3.124 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.538 4.078 4.171 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.209 4.455 2.048 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.693 2.821 2.549 0.00 0.00 H +ATOM 279 N PRO A 19 1.443 5.263 0.091 0.00 0.00 N +ATOM 280 CA PRO A 19 0.813 6.446 -0.514 0.00 0.00 C +ATOM 281 C PRO A 19 0.366 7.514 0.505 0.00 0.00 C +ATOM 282 O PRO A 19 -0.168 8.563 0.135 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.418 5.883 -1.228 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.852 4.754 -0.291 0.00 0.00 C +ATOM 285 CD PRO A 19 0.481 4.171 0.160 0.00 0.00 C +ATOM 286 HA PRO A 19 1.483 6.910 -1.240 0.00 0.00 H +ATOM 287 1HB PRO A 19 -1.186 6.626 -1.322 0.00 0.00 H +ATOM 288 2HB PRO A 19 -0.127 5.468 -2.194 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.411 5.134 0.542 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.463 4.012 -0.801 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.406 3.804 1.165 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.786 3.388 -0.533 0.00 0.00 H +ATOM 293 N SER A 20 0.475 7.235 1.804 0.00 0.00 N +ATOM 294 CA SER A 20 0.117 8.121 2.917 0.00 0.00 C +ATOM 295 C SER A 20 0.951 7.740 4.134 0.00 0.00 C +ATOM 296 O SER A 20 1.145 6.518 4.316 0.00 0.00 O +ATOM 297 CB SER A 20 -1.376 8.004 3.229 0.00 0.00 C +ATOM 298 OG SER A 20 -2.078 8.526 2.113 0.00 0.00 O +ATOM 299 OXT SER A 20 1.384 8.682 4.830 0.00 0.00 O +ATOM 300 H SER A 20 0.881 6.355 2.097 0.00 0.00 H +ATOM 301 HA SER A 20 0.361 9.155 2.677 0.00 0.00 H +ATOM 302 1HB SER A 20 -1.640 6.975 3.382 0.00 0.00 H +ATOM 303 2HB SER A 20 -1.610 8.576 4.131 0.00 0.00 H +ATOM 304 HG SER A 20 -1.383 8.683 1.436 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 13 +ATOM 1 N ASN A 1 -7.908 6.785 -1.311 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.019 6.327 -0.216 0.00 0.00 C +ATOM 3 C ASN A 1 -5.683 5.747 -0.661 0.00 0.00 C +ATOM 4 O ASN A 1 -4.708 6.050 0.013 0.00 0.00 O +ATOM 5 CB ASN A 1 -7.728 5.352 0.732 0.00 0.00 C +ATOM 6 CG ASN A 1 -8.620 6.137 1.676 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -9.560 6.770 1.223 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -8.313 6.173 2.959 0.00 0.00 N +ATOM 9 1H ASN A 1 -7.434 7.466 -1.890 0.00 0.00 H +ATOM 10 2H ASN A 1 -8.205 6.004 -1.879 0.00 0.00 H +ATOM 11 3H ASN A 1 -8.733 7.210 -0.902 0.00 0.00 H +ATOM 12 HA ASN A 1 -6.754 7.204 0.378 0.00 0.00 H +ATOM 13 1HB ASN A 1 -8.324 4.666 0.162 0.00 0.00 H +ATOM 14 2HB ASN A 1 -6.996 4.787 1.311 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -7.513 5.701 3.351 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -8.923 6.730 3.536 0.00 0.00 H +ATOM 17 N LEU A 2 -5.615 4.880 -1.688 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.406 4.163 -2.156 0.00 0.00 C +ATOM 19 C LEU A 2 -3.837 3.130 -1.158 0.00 0.00 C +ATOM 20 O LEU A 2 -3.364 2.071 -1.568 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.322 5.161 -2.622 0.00 0.00 C +ATOM 22 CG LEU A 2 -3.769 6.069 -3.790 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -3.562 7.551 -3.463 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -3.001 5.730 -5.068 0.00 0.00 C +ATOM 25 H LEU A 2 -6.452 4.624 -2.189 0.00 0.00 H +ATOM 26 HA LEU A 2 -4.692 3.585 -3.037 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.057 5.785 -1.790 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.440 4.595 -2.923 0.00 0.00 H +ATOM 29 HG LEU A 2 -4.830 5.921 -3.991 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -4.099 7.813 -2.552 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -2.502 7.762 -3.318 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -3.938 8.167 -4.281 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -1.934 5.911 -4.924 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -3.157 4.681 -5.323 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -3.359 6.350 -5.889 0.00 0.00 H +ATOM 36 N TYR A 3 -3.941 3.391 0.150 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.446 2.538 1.230 0.00 0.00 C +ATOM 38 C TYR A 3 -4.000 1.103 1.182 0.00 0.00 C +ATOM 39 O TYR A 3 -3.277 0.167 1.508 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.738 3.210 2.583 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.672 2.927 3.623 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.567 3.795 3.740 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.765 1.788 4.444 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.550 3.520 4.672 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.751 1.512 5.382 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.641 2.375 5.495 0.00 0.00 C +ATOM 47 OH TYR A 3 0.344 2.091 6.389 0.00 0.00 O +ATOM 48 H TYR A 3 -4.221 4.340 0.385 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.363 2.475 1.122 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.797 4.271 2.433 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.711 2.883 2.955 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.493 4.677 3.117 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.607 1.120 4.349 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.291 4.191 4.755 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.801 0.643 6.018 0.00 0.00 H +ATOM 56 HH TYR A 3 1.086 2.690 6.302 0.00 0.00 H +ATOM 57 N ILE A 4 -5.249 0.909 0.731 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.862 -0.418 0.547 0.00 0.00 C +ATOM 59 C ILE A 4 -5.108 -1.223 -0.524 0.00 0.00 C +ATOM 60 O ILE A 4 -4.705 -2.359 -0.275 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.371 -0.307 0.207 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.145 0.575 1.218 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -8.018 -1.702 0.164 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.506 1.935 0.617 0.00 0.00 C +ATOM 65 H ILE A 4 -5.779 1.731 0.489 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.769 -0.964 1.487 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.472 0.126 -0.790 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -9.048 0.069 1.502 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.554 0.726 2.123 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.562 -2.315 -0.613 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.904 -2.200 1.127 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.081 -1.610 -0.065 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.611 2.423 0.233 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.219 1.799 -0.198 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -8.963 2.563 1.384 0.00 0.00 H +ATOM 76 N GLN A 5 -4.883 -0.627 -1.705 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.097 -1.237 -2.779 0.00 0.00 C +ATOM 78 C GLN A 5 -2.654 -1.511 -2.339 0.00 0.00 C +ATOM 79 O GLN A 5 -2.134 -2.592 -2.614 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.124 -0.349 -4.035 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.446 -0.464 -4.826 0.00 0.00 C +ATOM 82 CD GLN A 5 -6.302 0.803 -4.886 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -5.896 1.911 -4.564 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -7.545 0.678 -5.313 0.00 0.00 N +ATOM 85 H GLN A 5 -5.163 0.337 -1.814 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.533 -2.207 -3.026 0.00 0.00 H +ATOM 87 1HB GLN A 5 -3.993 0.673 -3.735 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.318 -0.674 -4.696 0.00 0.00 H +ATOM 89 1HG GLN A 5 -5.203 -0.745 -5.833 0.00 0.00 H +ATOM 90 2HG GLN A 5 -6.054 -1.268 -4.411 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -7.934 -0.208 -5.587 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -8.048 1.544 -5.402 0.00 0.00 H +ATOM 93 N TRP A 6 -2.027 -0.572 -1.618 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.693 -0.764 -1.047 0.00 0.00 C +ATOM 95 C TRP A 6 -0.644 -1.917 -0.026 0.00 0.00 C +ATOM 96 O TRP A 6 0.231 -2.778 -0.111 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.213 0.557 -0.443 0.00 0.00 C +ATOM 98 CG TRP A 6 1.169 0.505 0.124 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.314 0.542 -0.597 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.577 0.373 1.518 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.396 0.430 0.252 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.001 0.346 1.569 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.887 0.268 2.747 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.712 0.258 2.772 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.592 0.150 3.960 0.00 0.00 C +ATOM 106 CH2 TRP A 6 2.998 0.165 3.978 0.00 0.00 C +ATOM 107 H TRP A 6 -2.505 0.316 -1.478 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.010 -1.033 -1.856 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.234 1.306 -1.211 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.898 0.860 0.348 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.368 0.630 -1.674 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.370 0.409 -0.063 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.194 0.280 2.749 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.792 0.247 2.758 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.046 0.055 4.888 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.527 0.092 4.916 0.00 0.00 H +ATOM 117 N LEU A 7 -1.605 -2.000 0.907 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.710 -3.134 1.832 0.00 0.00 C +ATOM 119 C LEU A 7 -1.929 -4.466 1.106 0.00 0.00 C +ATOM 120 O LEU A 7 -1.324 -5.461 1.502 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.824 -2.903 2.868 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.460 -1.924 4.000 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.711 -1.690 4.853 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.353 -2.460 4.918 0.00 0.00 C +ATOM 125 H LEU A 7 -2.291 -1.251 0.973 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.757 -3.234 2.349 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.682 -2.515 2.354 0.00 0.00 H +ATOM 128 2HB LEU A 7 -3.076 -3.862 3.324 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.134 -0.976 3.579 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.496 -1.248 4.240 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -4.067 -2.637 5.262 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.483 -1.016 5.677 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.664 -3.401 5.371 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.433 -2.614 4.360 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -1.147 -1.735 5.706 0.00 0.00 H +ATOM 136 N LYS A 8 -2.718 -4.492 0.018 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.894 -5.686 -0.829 0.00 0.00 C +ATOM 138 C LYS A 8 -1.564 -6.220 -1.379 0.00 0.00 C +ATOM 139 O LYS A 8 -1.459 -7.409 -1.665 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.864 -5.370 -1.980 0.00 0.00 C +ATOM 141 CG LYS A 8 -4.388 -6.622 -2.718 0.00 0.00 C +ATOM 142 CD LYS A 8 -4.505 -6.437 -4.242 0.00 0.00 C +ATOM 143 CE LYS A 8 -3.209 -6.745 -5.018 0.00 0.00 C +ATOM 144 NZ LYS A 8 -2.118 -5.779 -4.739 0.00 0.00 N +ATOM 145 H LYS A 8 -3.231 -3.643 -0.211 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.325 -6.477 -0.214 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.705 -4.839 -1.577 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.360 -4.716 -2.685 0.00 0.00 H +ATOM 149 1HG LYS A 8 -3.715 -7.435 -2.526 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.377 -6.849 -2.317 0.00 0.00 H +ATOM 151 1HD LYS A 8 -5.276 -7.091 -4.602 0.00 0.00 H +ATOM 152 2HD LYS A 8 -4.855 -5.430 -4.471 0.00 0.00 H +ATOM 153 1HE LYS A 8 -2.873 -7.727 -4.745 0.00 0.00 H +ATOM 154 2HE LYS A 8 -3.446 -6.733 -6.086 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -2.396 -4.819 -4.880 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -1.774 -5.854 -3.793 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -1.282 -5.906 -5.304 0.00 0.00 H +ATOM 158 N ASP A 9 -0.551 -5.368 -1.570 0.00 0.00 N +ATOM 159 CA ASP A 9 0.787 -5.808 -1.980 0.00 0.00 C +ATOM 160 C ASP A 9 1.595 -6.452 -0.830 0.00 0.00 C +ATOM 161 O ASP A 9 2.685 -6.970 -1.090 0.00 0.00 O +ATOM 162 CB ASP A 9 1.594 -4.630 -2.566 0.00 0.00 C +ATOM 163 CG ASP A 9 0.973 -3.926 -3.776 0.00 0.00 C +ATOM 164 OD1 ASP A 9 1.306 -2.727 -3.970 0.00 0.00 O +ATOM 165 OD2 ASP A 9 0.255 -4.603 -4.551 0.00 0.00 O +ATOM 166 H ASP A 9 -0.687 -4.388 -1.343 0.00 0.00 H +ATOM 167 HA ASP A 9 0.689 -6.562 -2.762 0.00 0.00 H +ATOM 168 1HB ASP A 9 1.719 -3.900 -1.790 0.00 0.00 H +ATOM 169 2HB ASP A 9 2.559 -5.017 -2.894 0.00 0.00 H +ATOM 170 N GLY A 10 1.155 -6.367 0.440 0.00 0.00 N +ATOM 171 CA GLY A 10 1.920 -6.800 1.627 0.00 0.00 C +ATOM 172 C GLY A 10 2.495 -5.666 2.504 0.00 0.00 C +ATOM 173 O GLY A 10 3.323 -5.931 3.387 0.00 0.00 O +ATOM 174 H GLY A 10 0.231 -5.972 0.604 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.260 -7.399 2.254 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.750 -7.439 1.326 0.00 0.00 H +ATOM 177 N GLY A 11 2.078 -4.413 2.271 0.00 0.00 N +ATOM 178 CA GLY A 11 2.452 -3.248 3.072 0.00 0.00 C +ATOM 179 C GLY A 11 3.971 -2.986 3.103 0.00 0.00 C +ATOM 180 O GLY A 11 4.593 -2.901 2.043 0.00 0.00 O +ATOM 181 H GLY A 11 1.509 -4.255 1.448 0.00 0.00 H +ATOM 182 1HA GLY A 11 1.968 -2.368 2.650 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.064 -3.396 4.078 0.00 0.00 H +ATOM 184 N PRO A 12 4.608 -2.840 4.289 0.00 0.00 N +ATOM 185 CA PRO A 12 6.049 -2.569 4.388 0.00 0.00 C +ATOM 186 C PRO A 12 6.947 -3.622 3.719 0.00 0.00 C +ATOM 187 O PRO A 12 8.100 -3.334 3.404 0.00 0.00 O +ATOM 188 CB PRO A 12 6.365 -2.497 5.887 0.00 0.00 C +ATOM 189 CG PRO A 12 5.019 -2.212 6.546 0.00 0.00 C +ATOM 190 CD PRO A 12 4.017 -2.897 5.618 0.00 0.00 C +ATOM 191 HA PRO A 12 6.252 -1.600 3.932 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.768 -3.428 6.235 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.091 -1.712 6.104 0.00 0.00 H +ATOM 194 1HG PRO A 12 4.978 -2.632 7.532 0.00 0.00 H +ATOM 195 2HG PRO A 12 4.836 -1.136 6.553 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.866 -3.916 5.917 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.061 -2.377 5.665 0.00 0.00 H +ATOM 198 N SER A 13 6.430 -4.838 3.502 0.00 0.00 N +ATOM 199 CA SER A 13 7.167 -5.968 2.930 0.00 0.00 C +ATOM 200 C SER A 13 7.113 -6.043 1.392 0.00 0.00 C +ATOM 201 O SER A 13 7.652 -6.980 0.805 0.00 0.00 O +ATOM 202 CB SER A 13 6.723 -7.269 3.614 0.00 0.00 C +ATOM 203 OG SER A 13 5.376 -7.634 3.349 0.00 0.00 O +ATOM 204 H SER A 13 5.454 -4.968 3.734 0.00 0.00 H +ATOM 205 HA SER A 13 8.222 -5.839 3.177 0.00 0.00 H +ATOM 206 1HB SER A 13 7.360 -8.063 3.274 0.00 0.00 H +ATOM 207 2HB SER A 13 6.865 -7.162 4.691 0.00 0.00 H +ATOM 208 HG SER A 13 4.737 -6.918 3.537 0.00 0.00 H +ATOM 209 N SER A 14 6.508 -5.047 0.733 0.00 0.00 N +ATOM 210 CA SER A 14 6.226 -5.028 -0.713 0.00 0.00 C +ATOM 211 C SER A 14 7.223 -4.235 -1.564 0.00 0.00 C +ATOM 212 O SER A 14 7.035 -4.116 -2.774 0.00 0.00 O +ATOM 213 CB SER A 14 4.854 -4.397 -0.935 0.00 0.00 C +ATOM 214 OG SER A 14 3.928 -5.006 -0.081 0.00 0.00 O +ATOM 215 H SER A 14 6.017 -4.350 1.287 0.00 0.00 H +ATOM 216 HA SER A 14 6.196 -6.052 -1.088 0.00 0.00 H +ATOM 217 1HB SER A 14 4.903 -3.346 -0.722 0.00 0.00 H +ATOM 218 2HB SER A 14 4.546 -4.527 -1.971 0.00 0.00 H +ATOM 219 HG SER A 14 3.589 -5.837 -0.501 0.00 0.00 H +ATOM 220 N GLY A 15 8.236 -3.613 -0.954 0.00 0.00 N +ATOM 221 CA GLY A 15 9.241 -2.785 -1.634 0.00 0.00 C +ATOM 222 C GLY A 15 8.755 -1.388 -2.056 0.00 0.00 C +ATOM 223 O GLY A 15 9.534 -0.439 -2.013 0.00 0.00 O +ATOM 224 H GLY A 15 8.306 -3.739 0.046 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.102 -2.664 -0.978 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.576 -3.308 -2.531 0.00 0.00 H +ATOM 227 N ARG A 16 7.484 -1.243 -2.458 0.00 0.00 N +ATOM 228 CA ARG A 16 6.866 0.043 -2.822 0.00 0.00 C +ATOM 229 C ARG A 16 6.607 0.907 -1.567 0.00 0.00 C +ATOM 230 O ARG A 16 6.048 0.385 -0.598 0.00 0.00 O +ATOM 231 CB ARG A 16 5.566 -0.231 -3.600 0.00 0.00 C +ATOM 232 CG ARG A 16 5.057 1.011 -4.351 0.00 0.00 C +ATOM 233 CD ARG A 16 3.793 0.732 -5.180 0.00 0.00 C +ATOM 234 NE ARG A 16 4.079 -0.101 -6.363 0.00 0.00 N +ATOM 235 CZ ARG A 16 3.877 -1.406 -6.533 0.00 0.00 C +ATOM 236 NH1 ARG A 16 3.266 -2.191 -5.676 0.00 0.00 N +ATOM 237 NH2 ARG A 16 4.308 -1.979 -7.632 0.00 0.00 N +ATOM 238 H ARG A 16 6.937 -2.095 -2.518 0.00 0.00 H +ATOM 239 HA ARG A 16 7.569 0.558 -3.476 0.00 0.00 H +ATOM 240 1HB ARG A 16 5.749 -1.013 -4.312 0.00 0.00 H +ATOM 241 2HB ARG A 16 4.793 -0.580 -2.914 0.00 0.00 H +ATOM 242 1HG ARG A 16 4.834 1.777 -3.634 0.00 0.00 H +ATOM 243 2HG ARG A 16 5.843 1.374 -5.018 0.00 0.00 H +ATOM 244 1HD ARG A 16 3.079 0.222 -4.562 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.407 1.693 -5.529 0.00 0.00 H +ATOM 246 HE ARG A 16 4.530 0.371 -7.128 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 2.673 -1.883 -4.893 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 3.162 -3.167 -5.861 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 4.765 -1.448 -8.350 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 4.157 -2.963 -7.759 0.00 0.00 H +ATOM 251 N PRO A 17 6.947 2.213 -1.560 0.00 0.00 N +ATOM 252 CA PRO A 17 6.730 3.085 -0.400 0.00 0.00 C +ATOM 253 C PRO A 17 5.232 3.312 -0.095 0.00 0.00 C +ATOM 254 O PRO A 17 4.400 3.172 -0.996 0.00 0.00 O +ATOM 255 CB PRO A 17 7.438 4.403 -0.744 0.00 0.00 C +ATOM 256 CG PRO A 17 7.414 4.433 -2.270 0.00 0.00 C +ATOM 257 CD PRO A 17 7.583 2.961 -2.635 0.00 0.00 C +ATOM 258 HA PRO A 17 7.208 2.638 0.471 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.907 5.241 -0.336 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.472 4.360 -0.399 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.481 4.818 -2.635 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.216 5.048 -2.679 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.104 2.750 -3.572 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.643 2.709 -2.673 0.00 0.00 H +ATOM 265 N PRO A 18 4.878 3.687 1.151 0.00 0.00 N +ATOM 266 CA PRO A 18 3.495 3.929 1.554 0.00 0.00 C +ATOM 267 C PRO A 18 2.938 5.209 0.903 0.00 0.00 C +ATOM 268 O PRO A 18 3.617 6.239 0.913 0.00 0.00 O +ATOM 269 CB PRO A 18 3.524 4.048 3.081 0.00 0.00 C +ATOM 270 CG PRO A 18 4.937 4.549 3.376 0.00 0.00 C +ATOM 271 CD PRO A 18 5.775 3.886 2.283 0.00 0.00 C +ATOM 272 HA PRO A 18 2.889 3.069 1.280 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.789 4.750 3.425 0.00 0.00 H +ATOM 274 2HB PRO A 18 3.390 3.061 3.527 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.989 5.618 3.306 0.00 0.00 H +ATOM 276 2HG PRO A 18 5.272 4.261 4.373 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.593 4.522 2.003 0.00 0.00 H +ATOM 278 2HD PRO A 18 6.135 2.918 2.635 0.00 0.00 H +ATOM 279 N PRO A 19 1.706 5.185 0.359 0.00 0.00 N +ATOM 280 CA PRO A 19 1.071 6.373 -0.198 0.00 0.00 C +ATOM 281 C PRO A 19 0.534 7.279 0.922 0.00 0.00 C +ATOM 282 O PRO A 19 0.005 6.793 1.925 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.043 5.831 -1.093 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.475 4.546 -0.383 0.00 0.00 C +ATOM 285 CD PRO A 19 0.817 4.036 0.254 0.00 0.00 C +ATOM 286 HA PRO A 19 1.785 6.932 -0.806 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.857 6.527 -1.157 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.371 5.580 -2.071 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.216 4.752 0.365 0.00 0.00 H +ATOM 290 2HG PRO A 19 -0.885 3.819 -1.084 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.616 3.632 1.228 0.00 0.00 H +ATOM 292 2HD PRO A 19 1.276 3.286 -0.389 0.00 0.00 H +ATOM 293 N SER A 20 0.660 8.597 0.722 0.00 0.00 N +ATOM 294 CA SER A 20 0.150 9.654 1.607 0.00 0.00 C +ATOM 295 C SER A 20 -1.110 10.284 1.016 0.00 0.00 C +ATOM 296 O SER A 20 -2.094 10.380 1.786 0.00 0.00 O +ATOM 297 CB SER A 20 1.248 10.701 1.823 0.00 0.00 C +ATOM 298 OG SER A 20 0.910 11.534 2.908 0.00 0.00 O +ATOM 299 OXT SER A 20 -1.067 10.639 -0.179 0.00 0.00 O +ATOM 300 H SER A 20 1.051 8.910 -0.152 0.00 0.00 H +ATOM 301 HA SER A 20 -0.125 9.214 2.563 0.00 0.00 H +ATOM 302 1HB SER A 20 2.177 10.205 2.031 0.00 0.00 H +ATOM 303 2HB SER A 20 1.371 11.300 0.918 0.00 0.00 H +ATOM 304 HG SER A 20 0.272 11.069 3.455 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 14 +ATOM 1 N ASN A 1 -6.401 7.662 -1.132 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.275 6.470 -1.269 0.00 0.00 C +ATOM 3 C ASN A 1 -6.573 5.259 -1.924 0.00 0.00 C +ATOM 4 O ASN A 1 -7.244 4.408 -2.495 0.00 0.00 O +ATOM 5 CB ASN A 1 -8.588 6.852 -1.993 0.00 0.00 C +ATOM 6 CG ASN A 1 -9.793 6.163 -1.354 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -9.671 5.136 -0.706 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -10.977 6.741 -1.450 0.00 0.00 N +ATOM 9 1H ASN A 1 -5.636 7.473 -0.499 0.00 0.00 H +ATOM 10 2H ASN A 1 -6.040 7.938 -2.035 0.00 0.00 H +ATOM 11 3H ASN A 1 -6.938 8.429 -0.749 0.00 0.00 H +ATOM 12 HA ASN A 1 -7.560 6.149 -0.264 0.00 0.00 H +ATOM 13 1HB ASN A 1 -8.722 7.915 -1.937 0.00 0.00 H +ATOM 14 2HB ASN A 1 -8.537 6.586 -3.050 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -11.144 7.601 -1.945 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -11.719 6.237 -0.991 0.00 0.00 H +ATOM 17 N LEU A 2 -5.236 5.147 -1.843 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.460 4.057 -2.472 0.00 0.00 C +ATOM 19 C LEU A 2 -3.853 3.067 -1.460 0.00 0.00 C +ATOM 20 O LEU A 2 -3.274 2.048 -1.840 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.389 4.680 -3.399 0.00 0.00 C +ATOM 22 CG LEU A 2 -3.705 4.592 -4.905 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -3.639 3.147 -5.409 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -5.061 5.208 -5.270 0.00 0.00 C +ATOM 25 H LEU A 2 -4.672 5.849 -1.391 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.127 3.449 -3.079 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.286 5.716 -3.140 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.429 4.188 -3.232 0.00 0.00 H +ATOM 29 HG LEU A 2 -2.935 5.159 -5.430 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -2.666 2.717 -5.172 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -4.417 2.537 -4.955 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -3.774 3.127 -6.492 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -5.877 4.592 -4.894 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -5.138 6.211 -4.856 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -5.148 5.268 -6.356 0.00 0.00 H +ATOM 36 N TYR A 3 -4.027 3.341 -0.163 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.458 2.567 0.937 0.00 0.00 C +ATOM 38 C TYR A 3 -3.944 1.109 0.964 0.00 0.00 C +ATOM 39 O TYR A 3 -3.174 0.216 1.296 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.759 3.287 2.260 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.564 3.330 3.186 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.713 4.454 3.196 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.297 2.234 4.021 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.605 4.489 4.064 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.182 2.255 4.876 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.339 3.386 4.907 0.00 0.00 C +ATOM 47 OH TYR A 3 0.697 3.407 5.788 0.00 0.00 O +ATOM 48 H TYR A 3 -4.543 4.171 0.073 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.375 2.545 0.801 0.00 0.00 H +ATOM 50 1HB TYR A 3 -4.061 4.293 2.042 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.593 2.797 2.766 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.904 5.298 2.546 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -2.954 1.378 4.007 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.032 5.362 4.078 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -0.969 1.423 5.532 0.00 0.00 H +ATOM 56 HH TYR A 3 0.695 4.212 6.308 0.00 0.00 H +ATOM 57 N ILE A 4 -5.199 0.862 0.556 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.795 -0.478 0.440 0.00 0.00 C +ATOM 59 C ILE A 4 -4.969 -1.337 -0.529 0.00 0.00 C +ATOM 60 O ILE A 4 -4.571 -2.450 -0.193 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.277 -0.384 -0.008 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.120 0.501 0.945 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.894 -1.795 -0.096 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -9.475 0.918 0.356 0.00 0.00 C +ATOM 65 H ILE A 4 -5.761 1.657 0.298 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.759 -0.960 1.418 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.306 0.064 -1.002 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -8.297 -0.048 1.850 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.586 1.423 1.167 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.385 -2.392 -0.852 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.817 -2.302 0.867 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -8.945 -1.739 -0.379 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -9.330 1.364 -0.631 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -10.141 0.060 0.274 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.939 1.657 1.008 0.00 0.00 H +ATOM 76 N GLN A 5 -4.685 -0.803 -1.722 0.00 0.00 N +ATOM 77 CA GLN A 5 -3.904 -1.463 -2.769 0.00 0.00 C +ATOM 78 C GLN A 5 -2.453 -1.702 -2.326 0.00 0.00 C +ATOM 79 O GLN A 5 -1.920 -2.790 -2.539 0.00 0.00 O +ATOM 80 CB GLN A 5 -3.995 -0.617 -4.058 0.00 0.00 C +ATOM 81 CG GLN A 5 -4.421 -1.431 -5.294 0.00 0.00 C +ATOM 82 CD GLN A 5 -5.350 -0.621 -6.194 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -4.942 0.305 -6.876 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -6.636 -0.921 -6.208 0.00 0.00 N +ATOM 85 H GLN A 5 -4.991 0.144 -1.894 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.348 -2.442 -2.942 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.713 0.165 -3.902 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.039 -0.132 -4.264 0.00 0.00 H +ATOM 89 1HG GLN A 5 -3.546 -1.706 -5.851 0.00 0.00 H +ATOM 90 2HG GLN A 5 -4.941 -2.342 -4.994 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -7.025 -1.675 -5.669 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -7.188 -0.340 -6.815 0.00 0.00 H +ATOM 93 N TRP A 6 -1.834 -0.719 -1.658 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.498 -0.859 -1.070 0.00 0.00 C +ATOM 95 C TRP A 6 -0.433 -1.932 0.032 0.00 0.00 C +ATOM 96 O TRP A 6 0.497 -2.744 0.055 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.042 0.505 -0.544 0.00 0.00 C +ATOM 98 CG TRP A 6 1.340 0.516 0.026 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.480 0.543 -0.699 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.754 0.502 1.428 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.565 0.518 0.155 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.179 0.507 1.471 0.00 0.00 C +ATOM 103 CE3 TRP A 6 1.081 0.494 2.669 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.905 0.515 2.669 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.798 0.487 3.882 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.205 0.501 3.885 0.00 0.00 C +ATOM 107 H TRP A 6 -2.329 0.162 -1.554 0.00 0.00 H +ATOM 108 HA TRP A 6 0.193 -1.170 -1.855 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.076 1.206 -1.355 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.737 0.847 0.222 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.524 0.581 -1.779 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.549 0.548 -0.121 0.00 0.00 H +ATOM 113 HE3 TRP A 6 0.001 0.500 2.681 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.985 0.520 2.640 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.267 0.489 4.823 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.747 0.509 4.821 0.00 0.00 H +ATOM 117 N LEU A 7 -1.429 -1.970 0.928 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.563 -3.019 1.940 0.00 0.00 C +ATOM 119 C LEU A 7 -1.832 -4.398 1.325 0.00 0.00 C +ATOM 120 O LEU A 7 -1.302 -5.380 1.840 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.671 -2.661 2.946 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.287 -1.567 3.960 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.511 -1.233 4.821 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.148 -1.999 4.892 0.00 0.00 C +ATOM 125 H LEU A 7 -2.136 -1.238 0.898 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.618 -3.107 2.473 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.527 -2.321 2.395 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.940 -3.558 3.506 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.976 -0.668 3.433 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.316 -0.864 4.185 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.850 -2.123 5.351 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.257 -0.464 5.550 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.377 -2.965 5.340 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.217 -2.069 4.334 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -1.013 -1.260 5.680 0.00 0.00 H +ATOM 136 N LYS A 8 -2.599 -4.488 0.226 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.976 -5.755 -0.427 0.00 0.00 C +ATOM 138 C LYS A 8 -1.777 -6.638 -0.783 0.00 0.00 C +ATOM 139 O LYS A 8 -1.856 -7.858 -0.664 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.803 -5.465 -1.696 0.00 0.00 C +ATOM 141 CG LYS A 8 -4.622 -6.677 -2.165 0.00 0.00 C +ATOM 142 CD LYS A 8 -5.863 -6.886 -1.280 0.00 0.00 C +ATOM 143 CE LYS A 8 -6.602 -8.185 -1.607 0.00 0.00 C +ATOM 144 NZ LYS A 8 -5.801 -9.379 -1.240 0.00 0.00 N +ATOM 145 H LYS A 8 -3.048 -3.631 -0.094 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.571 -6.320 0.286 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.477 -4.656 -1.488 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.125 -5.174 -2.502 0.00 0.00 H +ATOM 149 1HG LYS A 8 -4.937 -6.516 -3.178 0.00 0.00 H +ATOM 150 2HG LYS A 8 -3.995 -7.568 -2.162 0.00 0.00 H +ATOM 151 1HD LYS A 8 -5.553 -6.915 -0.253 0.00 0.00 H +ATOM 152 2HD LYS A 8 -6.542 -6.046 -1.435 0.00 0.00 H +ATOM 153 1HE LYS A 8 -7.527 -8.206 -1.063 0.00 0.00 H +ATOM 154 2HE LYS A 8 -6.842 -8.200 -2.674 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -4.958 -9.420 -1.800 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -5.526 -9.332 -0.267 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -6.335 -10.225 -1.388 0.00 0.00 H +ATOM 158 N ASP A 9 -0.693 -6.000 -1.216 0.00 0.00 N +ATOM 159 CA ASP A 9 0.577 -6.608 -1.609 0.00 0.00 C +ATOM 160 C ASP A 9 1.501 -6.893 -0.404 0.00 0.00 C +ATOM 161 O ASP A 9 2.502 -7.590 -0.554 0.00 0.00 O +ATOM 162 CB ASP A 9 1.191 -5.620 -2.609 0.00 0.00 C +ATOM 163 CG ASP A 9 2.246 -6.195 -3.544 0.00 0.00 C +ATOM 164 OD1 ASP A 9 1.842 -6.848 -4.529 0.00 0.00 O +ATOM 165 OD2 ASP A 9 3.401 -5.726 -3.445 0.00 0.00 O +ATOM 166 H ASP A 9 -0.773 -4.997 -1.309 0.00 0.00 H +ATOM 167 HA ASP A 9 0.386 -7.552 -2.122 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.396 -5.225 -3.212 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.601 -4.770 -2.070 0.00 0.00 H +ATOM 170 N GLY A 10 1.138 -6.413 0.799 0.00 0.00 N +ATOM 171 CA GLY A 10 1.851 -6.634 2.059 0.00 0.00 C +ATOM 172 C GLY A 10 2.515 -5.385 2.659 0.00 0.00 C +ATOM 173 O GLY A 10 3.469 -5.523 3.433 0.00 0.00 O +ATOM 174 H GLY A 10 0.235 -5.953 0.859 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.135 -7.004 2.792 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.606 -7.406 1.922 0.00 0.00 H +ATOM 177 N GLY A 11 2.037 -4.182 2.311 0.00 0.00 N +ATOM 178 CA GLY A 11 2.491 -2.882 2.819 0.00 0.00 C +ATOM 179 C GLY A 11 4.020 -2.705 2.788 0.00 0.00 C +ATOM 180 O GLY A 11 4.574 -2.593 1.694 0.00 0.00 O +ATOM 181 H GLY A 11 1.318 -4.166 1.598 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.060 -2.105 2.191 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.102 -2.739 3.824 0.00 0.00 H +ATOM 184 N PRO A 12 4.730 -2.700 3.937 0.00 0.00 N +ATOM 185 CA PRO A 12 6.196 -2.624 3.971 0.00 0.00 C +ATOM 186 C PRO A 12 6.905 -3.715 3.153 0.00 0.00 C +ATOM 187 O PRO A 12 8.004 -3.490 2.653 0.00 0.00 O +ATOM 188 CB PRO A 12 6.587 -2.742 5.450 0.00 0.00 C +ATOM 189 CG PRO A 12 5.333 -2.306 6.202 0.00 0.00 C +ATOM 190 CD PRO A 12 4.199 -2.770 5.292 0.00 0.00 C +ATOM 191 HA PRO A 12 6.504 -1.647 3.594 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.846 -3.754 5.696 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.442 -2.107 5.689 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.275 -2.782 7.162 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.315 -1.219 6.283 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.915 -3.777 5.531 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.335 -2.119 5.426 0.00 0.00 H +ATOM 198 N SER A 13 6.277 -4.888 3.002 0.00 0.00 N +ATOM 199 CA SER A 13 6.825 -6.021 2.248 0.00 0.00 C +ATOM 200 C SER A 13 6.595 -5.934 0.728 0.00 0.00 C +ATOM 201 O SER A 13 7.075 -6.791 -0.007 0.00 0.00 O +ATOM 202 CB SER A 13 6.342 -7.350 2.853 0.00 0.00 C +ATOM 203 OG SER A 13 4.946 -7.537 2.785 0.00 0.00 O +ATOM 204 H SER A 13 5.343 -4.969 3.391 0.00 0.00 H +ATOM 205 HA SER A 13 7.908 -6.013 2.377 0.00 0.00 H +ATOM 206 1HB SER A 13 6.816 -8.154 2.324 0.00 0.00 H +ATOM 207 2HB SER A 13 6.647 -7.388 3.900 0.00 0.00 H +ATOM 208 HG SER A 13 4.461 -6.757 3.136 0.00 0.00 H +ATOM 209 N SER A 14 5.937 -4.870 0.241 0.00 0.00 N +ATOM 210 CA SER A 14 5.582 -4.659 -1.171 0.00 0.00 C +ATOM 211 C SER A 14 6.709 -4.075 -2.046 0.00 0.00 C +ATOM 212 O SER A 14 6.506 -3.867 -3.240 0.00 0.00 O +ATOM 213 CB SER A 14 4.394 -3.697 -1.249 0.00 0.00 C +ATOM 214 OG SER A 14 3.342 -4.095 -0.399 0.00 0.00 O +ATOM 215 H SER A 14 5.543 -4.204 0.899 0.00 0.00 H +ATOM 216 HA SER A 14 5.276 -5.613 -1.607 0.00 0.00 H +ATOM 217 1HB SER A 14 4.721 -2.717 -0.961 0.00 0.00 H +ATOM 218 2HB SER A 14 4.025 -3.661 -2.271 0.00 0.00 H +ATOM 219 HG SER A 14 2.975 -3.313 0.029 0.00 0.00 H +ATOM 220 N GLY A 15 7.873 -3.737 -1.470 0.00 0.00 N +ATOM 221 CA GLY A 15 8.999 -3.132 -2.201 0.00 0.00 C +ATOM 222 C GLY A 15 8.848 -1.633 -2.516 0.00 0.00 C +ATOM 223 O GLY A 15 9.535 -1.130 -3.401 0.00 0.00 O +ATOM 224 H GLY A 15 7.986 -3.973 -0.495 0.00 0.00 H +ATOM 225 1HA GLY A 15 9.912 -3.262 -1.623 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.130 -3.657 -3.149 0.00 0.00 H +ATOM 227 N ARG A 16 7.939 -0.924 -1.830 0.00 0.00 N +ATOM 228 CA ARG A 16 7.559 0.475 -2.105 0.00 0.00 C +ATOM 229 C ARG A 16 7.032 1.175 -0.838 0.00 0.00 C +ATOM 230 O ARG A 16 6.351 0.518 -0.047 0.00 0.00 O +ATOM 231 CB ARG A 16 6.517 0.515 -3.247 0.00 0.00 C +ATOM 232 CG ARG A 16 5.357 -0.489 -3.097 0.00 0.00 C +ATOM 233 CD ARG A 16 4.496 -0.583 -4.360 0.00 0.00 C +ATOM 234 NE ARG A 16 3.700 -1.826 -4.349 0.00 0.00 N +ATOM 235 CZ ARG A 16 3.398 -2.606 -5.380 0.00 0.00 C +ATOM 236 NH1 ARG A 16 3.636 -2.252 -6.620 0.00 0.00 N +ATOM 237 NH2 ARG A 16 2.850 -3.774 -5.180 0.00 0.00 N +ATOM 238 H ARG A 16 7.441 -1.405 -1.093 0.00 0.00 H +ATOM 239 HA ARG A 16 8.452 1.000 -2.443 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.101 1.503 -3.285 0.00 0.00 H +ATOM 241 2HB ARG A 16 7.040 0.296 -4.178 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.766 -1.458 -2.886 0.00 0.00 H +ATOM 243 2HG ARG A 16 4.736 -0.217 -2.247 0.00 0.00 H +ATOM 244 1HD ARG A 16 3.834 0.260 -4.400 0.00 0.00 H +ATOM 245 2HD ARG A 16 5.162 -0.588 -5.225 0.00 0.00 H +ATOM 246 HE ARG A 16 3.410 -2.188 -3.456 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 4.099 -1.379 -6.787 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 3.425 -2.883 -7.370 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 3.013 -4.274 -4.292 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 2.589 -4.386 -5.930 0.00 0.00 H +ATOM 251 N PRO A 17 7.296 2.484 -0.642 0.00 0.00 N +ATOM 252 CA PRO A 17 6.862 3.230 0.546 0.00 0.00 C +ATOM 253 C PRO A 17 5.336 3.464 0.578 0.00 0.00 C +ATOM 254 O PRO A 17 4.676 3.310 -0.454 0.00 0.00 O +ATOM 255 CB PRO A 17 7.636 4.555 0.478 0.00 0.00 C +ATOM 256 CG PRO A 17 7.830 4.776 -1.020 0.00 0.00 C +ATOM 257 CD PRO A 17 8.034 3.357 -1.545 0.00 0.00 C +ATOM 258 HA PRO A 17 7.157 2.685 1.444 0.00 0.00 H +ATOM 259 1HB PRO A 17 7.068 5.354 0.914 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.609 4.434 0.956 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.963 5.230 -1.460 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.689 5.414 -1.228 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.651 3.270 -2.543 0.00 0.00 H +ATOM 264 2HD PRO A 17 9.094 3.104 -1.509 0.00 0.00 H +ATOM 265 N PRO A 18 4.762 3.851 1.737 0.00 0.00 N +ATOM 266 CA PRO A 18 3.324 4.085 1.879 0.00 0.00 C +ATOM 267 C PRO A 18 2.832 5.288 1.045 0.00 0.00 C +ATOM 268 O PRO A 18 3.507 6.319 1.003 0.00 0.00 O +ATOM 269 CB PRO A 18 3.085 4.299 3.378 0.00 0.00 C +ATOM 270 CG PRO A 18 4.437 4.766 3.908 0.00 0.00 C +ATOM 271 CD PRO A 18 5.429 4.018 3.023 0.00 0.00 C +ATOM 272 HA PRO A 18 2.803 3.182 1.576 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.333 5.047 3.541 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.823 3.348 3.843 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.548 5.828 3.800 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.568 4.519 4.962 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.330 4.589 2.906 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.634 3.036 3.452 0.00 0.00 H +ATOM 279 N PRO A 19 1.660 5.185 0.385 0.00 0.00 N +ATOM 280 CA PRO A 19 1.102 6.250 -0.443 0.00 0.00 C +ATOM 281 C PRO A 19 0.321 7.283 0.390 0.00 0.00 C +ATOM 282 O PRO A 19 -0.811 7.023 0.804 0.00 0.00 O +ATOM 283 CB PRO A 19 0.206 5.530 -1.455 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.321 4.332 -0.664 0.00 0.00 C +ATOM 285 CD PRO A 19 0.850 3.979 0.253 0.00 0.00 C +ATOM 286 HA PRO A 19 1.900 6.759 -0.984 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.598 6.163 -1.776 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.818 5.174 -2.286 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.190 4.599 -0.094 0.00 0.00 H +ATOM 290 2HG PRO A 19 -0.584 3.506 -1.323 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.487 3.671 1.214 0.00 0.00 H +ATOM 292 2HD PRO A 19 1.451 3.202 -0.216 0.00 0.00 H +ATOM 293 N SER A 20 0.922 8.471 0.555 0.00 0.00 N +ATOM 294 CA SER A 20 0.386 9.673 1.224 0.00 0.00 C +ATOM 295 C SER A 20 0.416 9.627 2.763 0.00 0.00 C +ATOM 296 O SER A 20 1.001 8.684 3.339 0.00 0.00 O +ATOM 297 CB SER A 20 -1.018 10.026 0.706 0.00 0.00 C +ATOM 298 OG SER A 20 -1.373 11.233 1.334 0.00 0.00 O +ATOM 299 OXT SER A 20 -0.165 10.594 3.315 0.00 0.00 O +ATOM 300 H SER A 20 1.888 8.511 0.265 0.00 0.00 H +ATOM 301 HA SER A 20 1.034 10.508 0.958 0.00 0.00 H +ATOM 302 1HB SER A 20 -1.001 10.151 -0.360 0.00 0.00 H +ATOM 303 2HB SER A 20 -1.730 9.255 1.002 0.00 0.00 H +ATOM 304 HG SER A 20 -0.935 11.116 2.254 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 15 +ATOM 1 N ASN A 1 -5.555 8.004 -1.532 0.00 0.00 N +ATOM 2 CA ASN A 1 -6.571 6.932 -1.361 0.00 0.00 C +ATOM 3 C ASN A 1 -6.105 5.544 -1.850 0.00 0.00 C +ATOM 4 O ASN A 1 -6.936 4.715 -2.200 0.00 0.00 O +ATOM 5 CB ASN A 1 -7.897 7.340 -2.038 0.00 0.00 C +ATOM 6 CG ASN A 1 -9.071 6.615 -1.385 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -9.297 6.771 -0.197 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -9.821 5.802 -2.107 0.00 0.00 N +ATOM 9 1H ASN A 1 -4.747 7.831 -0.949 0.00 0.00 H +ATOM 10 2H ASN A 1 -5.271 8.069 -2.500 0.00 0.00 H +ATOM 11 3H ASN A 1 -5.951 8.893 -1.252 0.00 0.00 H +ATOM 12 HA ASN A 1 -6.784 6.837 -0.294 0.00 0.00 H +ATOM 13 1HB ASN A 1 -8.035 8.399 -1.937 0.00 0.00 H +ATOM 14 2HB ASN A 1 -7.861 7.128 -3.108 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -9.603 5.565 -3.060 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -10.562 5.348 -1.598 0.00 0.00 H +ATOM 17 N LEU A 2 -4.794 5.254 -1.881 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.259 3.990 -2.422 0.00 0.00 C +ATOM 19 C LEU A 2 -3.783 3.017 -1.328 0.00 0.00 C +ATOM 20 O LEU A 2 -3.304 1.928 -1.638 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.148 4.316 -3.442 0.00 0.00 C +ATOM 22 CG LEU A 2 -3.647 5.049 -4.702 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -2.468 5.586 -5.520 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -4.488 4.133 -5.599 0.00 0.00 C +ATOM 25 H LEU A 2 -4.097 5.917 -1.583 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.044 3.453 -2.954 0.00 0.00 H +ATOM 27 1HB LEU A 2 -2.418 4.936 -2.958 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.649 3.395 -3.748 0.00 0.00 H +ATOM 29 HG LEU A 2 -4.253 5.904 -4.403 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -1.705 6.004 -4.864 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -2.024 4.789 -6.119 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -2.821 6.376 -6.183 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -3.921 3.235 -5.845 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -5.413 3.854 -5.094 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -4.743 4.655 -6.521 0.00 0.00 H +ATOM 36 N TYR A 3 -3.936 3.389 -0.051 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.430 2.642 1.105 0.00 0.00 C +ATOM 38 C TYR A 3 -3.954 1.198 1.152 0.00 0.00 C +ATOM 39 O TYR A 3 -3.201 0.279 1.464 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.762 3.414 2.395 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.656 3.341 3.430 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.845 4.468 3.678 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.409 2.135 4.112 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.773 4.382 4.586 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.337 2.043 5.019 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.505 3.158 5.243 0.00 0.00 C +ATOM 47 OH TYR A 3 0.567 3.040 6.071 0.00 0.00 O +ATOM 48 H TYR A 3 -4.366 4.282 0.125 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.345 2.592 1.013 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.928 4.444 2.144 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.687 3.030 2.829 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -2.028 5.403 3.166 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.032 1.273 3.926 0.00 0.00 H +ATOM 54 HE1 TYR A 3 -0.160 5.252 4.768 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.128 1.119 5.535 0.00 0.00 H +ATOM 56 HH TYR A 3 1.163 3.787 5.994 0.00 0.00 H +ATOM 57 N ILE A 4 -5.227 0.988 0.788 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.849 -0.340 0.711 0.00 0.00 C +ATOM 59 C ILE A 4 -5.125 -1.216 -0.325 0.00 0.00 C +ATOM 60 O ILE A 4 -4.736 -2.340 -0.013 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.369 -0.238 0.414 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.095 0.818 1.288 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -8.031 -1.608 0.641 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.378 2.119 0.526 0.00 0.00 C +ATOM 65 H ILE A 4 -5.784 1.799 0.563 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.728 -0.819 1.684 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.507 0.023 -0.637 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -9.027 0.405 1.622 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.505 1.038 2.179 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.517 -2.377 0.069 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.986 -1.872 1.699 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.075 -1.566 0.331 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.483 2.471 0.011 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.168 1.948 -0.207 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -8.711 2.887 1.226 0.00 0.00 H +ATOM 76 N GLN A 5 -4.916 -0.702 -1.546 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.150 -1.391 -2.590 0.00 0.00 C +ATOM 78 C GLN A 5 -2.691 -1.624 -2.173 0.00 0.00 C +ATOM 79 O GLN A 5 -2.176 -2.721 -2.360 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.230 -0.639 -3.931 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.625 -0.733 -4.579 0.00 0.00 C +ATOM 82 CD GLN A 5 -5.546 -0.884 -6.097 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -5.814 -1.942 -6.641 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -5.189 0.150 -6.835 0.00 0.00 N +ATOM 85 H GLN A 5 -5.185 0.257 -1.709 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.580 -2.380 -2.738 0.00 0.00 H +ATOM 87 1HB GLN A 5 -3.999 0.395 -3.760 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.503 -1.090 -4.608 0.00 0.00 H +ATOM 89 1HG GLN A 5 -6.138 -1.583 -4.173 0.00 0.00 H +ATOM 90 2HG GLN A 5 -6.209 0.153 -4.330 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -4.962 1.049 -6.453 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -5.143 -0.061 -7.818 0.00 0.00 H +ATOM 93 N TRP A 6 -2.038 -0.638 -1.550 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.680 -0.802 -1.023 0.00 0.00 C +ATOM 95 C TRP A 6 -0.581 -1.902 0.052 0.00 0.00 C +ATOM 96 O TRP A 6 0.370 -2.683 0.054 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.182 0.548 -0.505 0.00 0.00 C +ATOM 98 CG TRP A 6 1.217 0.527 0.021 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.341 0.528 -0.734 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.664 0.460 1.409 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.445 0.460 0.092 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.088 0.426 1.419 0.00 0.00 C +ATOM 103 CE3 TRP A 6 1.014 0.427 2.664 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.837 0.383 2.600 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.756 0.370 3.860 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.163 0.355 3.831 0.00 0.00 C +ATOM 107 H TRP A 6 -2.505 0.261 -1.452 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.030 -1.112 -1.845 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.227 1.255 -1.311 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.844 0.890 0.290 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.361 0.562 -1.814 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.420 0.464 -0.212 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.065 0.453 2.696 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.916 0.365 2.548 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.242 0.352 4.811 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.723 0.327 4.755 0.00 0.00 H +ATOM 117 N LEU A 7 -1.576 -2.011 0.945 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.649 -3.105 1.914 0.00 0.00 C +ATOM 119 C LEU A 7 -1.882 -4.474 1.254 0.00 0.00 C +ATOM 120 O LEU A 7 -1.265 -5.442 1.698 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.712 -2.809 2.985 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.272 -1.754 4.020 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.470 -1.358 4.888 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.166 -2.267 4.955 0.00 0.00 C +ATOM 125 H LEU A 7 -2.302 -1.297 0.951 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.678 -3.182 2.402 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.598 -2.454 2.494 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.946 -3.732 3.519 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.907 -0.864 3.508 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.258 -0.942 4.261 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.855 -2.232 5.416 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.169 -0.607 5.619 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.504 -3.160 5.481 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.268 -2.501 4.389 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.914 -1.496 5.684 0.00 0.00 H +ATOM 136 N LYS A 8 -2.698 -4.571 0.188 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.920 -5.824 -0.568 0.00 0.00 C +ATOM 138 C LYS A 8 -1.620 -6.483 -1.050 0.00 0.00 C +ATOM 139 O LYS A 8 -1.511 -7.703 -0.966 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.867 -5.590 -1.762 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.354 -5.831 -1.453 0.00 0.00 C +ATOM 142 CD LYS A 8 -6.249 -4.698 -1.982 0.00 0.00 C +ATOM 143 CE LYS A 8 -7.691 -5.177 -2.180 0.00 0.00 C +ATOM 144 NZ LYS A 8 -8.665 -4.079 -1.976 0.00 0.00 N +ATOM 145 H LYS A 8 -3.180 -3.726 -0.103 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.374 -6.556 0.102 0.00 0.00 H +ATOM 147 1HB LYS A 8 -3.752 -4.574 -2.087 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.594 -6.271 -2.572 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.657 -6.753 -1.911 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.512 -5.922 -0.377 0.00 0.00 H +ATOM 151 1HD LYS A 8 -6.243 -3.889 -1.277 0.00 0.00 H +ATOM 152 2HD LYS A 8 -5.872 -4.334 -2.938 0.00 0.00 H +ATOM 153 1HE LYS A 8 -7.798 -5.556 -3.178 0.00 0.00 H +ATOM 154 2HE LYS A 8 -7.897 -5.991 -1.480 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -8.685 -3.817 -0.999 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -8.405 -3.272 -2.528 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -9.592 -4.377 -2.248 0.00 0.00 H +ATOM 158 N ASP A 9 -0.639 -5.703 -1.510 0.00 0.00 N +ATOM 159 CA ASP A 9 0.688 -6.202 -1.905 0.00 0.00 C +ATOM 160 C ASP A 9 1.568 -6.674 -0.725 0.00 0.00 C +ATOM 161 O ASP A 9 2.581 -7.332 -0.959 0.00 0.00 O +ATOM 162 CB ASP A 9 1.424 -5.117 -2.708 0.00 0.00 C +ATOM 163 CG ASP A 9 1.030 -5.128 -4.186 0.00 0.00 C +ATOM 164 OD1 ASP A 9 1.768 -5.764 -4.970 0.00 0.00 O +ATOM 165 OD2 ASP A 9 0.004 -4.494 -4.518 0.00 0.00 O +ATOM 166 H ASP A 9 -0.835 -4.715 -1.632 0.00 0.00 H +ATOM 167 HA ASP A 9 0.559 -7.070 -2.554 0.00 0.00 H +ATOM 168 1HB ASP A 9 1.184 -4.157 -2.293 0.00 0.00 H +ATOM 169 2HB ASP A 9 2.495 -5.299 -2.651 0.00 0.00 H +ATOM 170 N GLY A 10 1.193 -6.382 0.530 0.00 0.00 N +ATOM 171 CA GLY A 10 1.971 -6.722 1.726 0.00 0.00 C +ATOM 172 C GLY A 10 2.536 -5.512 2.484 0.00 0.00 C +ATOM 173 O GLY A 10 3.434 -5.686 3.319 0.00 0.00 O +ATOM 174 H GLY A 10 0.285 -5.945 0.663 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.329 -7.276 2.410 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.805 -7.370 1.457 0.00 0.00 H +ATOM 177 N GLY A 11 2.052 -4.294 2.195 0.00 0.00 N +ATOM 178 CA GLY A 11 2.478 -3.045 2.826 0.00 0.00 C +ATOM 179 C GLY A 11 4.005 -2.879 2.813 0.00 0.00 C +ATOM 180 O GLY A 11 4.582 -2.906 1.721 0.00 0.00 O +ATOM 181 H GLY A 11 1.402 -4.219 1.418 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.046 -2.213 2.270 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.084 -3.016 3.839 0.00 0.00 H +ATOM 184 N PRO A 12 4.692 -2.759 3.973 0.00 0.00 N +ATOM 185 CA PRO A 12 6.152 -2.629 4.039 0.00 0.00 C +ATOM 186 C PRO A 12 6.923 -3.746 3.321 0.00 0.00 C +ATOM 187 O PRO A 12 8.027 -3.514 2.831 0.00 0.00 O +ATOM 188 CB PRO A 12 6.510 -2.622 5.531 0.00 0.00 C +ATOM 189 CG PRO A 12 5.218 -2.200 6.225 0.00 0.00 C +ATOM 190 CD PRO A 12 4.129 -2.762 5.317 0.00 0.00 C +ATOM 191 HA PRO A 12 6.435 -1.671 3.598 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.814 -3.599 5.854 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.322 -1.925 5.744 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.154 -2.624 7.209 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.152 -1.112 6.247 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.874 -3.761 5.613 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.237 -2.141 5.389 0.00 0.00 H +ATOM 198 N SER A 13 6.342 -4.949 3.227 0.00 0.00 N +ATOM 199 CA SER A 13 6.953 -6.108 2.565 0.00 0.00 C +ATOM 200 C SER A 13 6.835 -6.089 1.028 0.00 0.00 C +ATOM 201 O SER A 13 7.310 -7.013 0.372 0.00 0.00 O +ATOM 202 CB SER A 13 6.418 -7.407 3.189 0.00 0.00 C +ATOM 203 OG SER A 13 5.049 -7.646 2.925 0.00 0.00 O +ATOM 204 H SER A 13 5.398 -5.042 3.586 0.00 0.00 H +ATOM 205 HA SER A 13 8.021 -6.087 2.780 0.00 0.00 H +ATOM 206 1HB SER A 13 6.986 -8.229 2.798 0.00 0.00 H +ATOM 207 2HB SER A 13 6.570 -7.367 4.269 0.00 0.00 H +ATOM 208 HG SER A 13 4.491 -6.875 3.179 0.00 0.00 H +ATOM 209 N SER A 14 6.261 -5.024 0.445 0.00 0.00 N +ATOM 210 CA SER A 14 5.991 -4.891 -1.000 0.00 0.00 C +ATOM 211 C SER A 14 7.137 -4.279 -1.817 0.00 0.00 C +ATOM 212 O SER A 14 7.039 -4.212 -3.040 0.00 0.00 O +ATOM 213 CB SER A 14 4.767 -3.997 -1.251 0.00 0.00 C +ATOM 214 OG SER A 14 3.740 -4.198 -0.309 0.00 0.00 O +ATOM 215 H SER A 14 5.896 -4.305 1.059 0.00 0.00 H +ATOM 216 HA SER A 14 5.772 -5.881 -1.404 0.00 0.00 H +ATOM 217 1HB SER A 14 5.077 -2.971 -1.206 0.00 0.00 H +ATOM 218 2HB SER A 14 4.387 -4.198 -2.253 0.00 0.00 H +ATOM 219 HG SER A 14 3.989 -3.688 0.498 0.00 0.00 H +ATOM 220 N GLY A 15 8.190 -3.753 -1.173 0.00 0.00 N +ATOM 221 CA GLY A 15 9.278 -3.048 -1.864 0.00 0.00 C +ATOM 222 C GLY A 15 8.923 -1.636 -2.363 0.00 0.00 C +ATOM 223 O GLY A 15 9.597 -1.125 -3.256 0.00 0.00 O +ATOM 224 H GLY A 15 8.230 -3.874 -0.169 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.132 -2.963 -1.193 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.593 -3.638 -2.728 0.00 0.00 H +ATOM 227 N ARG A 16 7.874 -1.002 -1.812 0.00 0.00 N +ATOM 228 CA ARG A 16 7.382 0.330 -2.201 0.00 0.00 C +ATOM 229 C ARG A 16 6.915 1.120 -0.964 0.00 0.00 C +ATOM 230 O ARG A 16 6.231 0.524 -0.128 0.00 0.00 O +ATOM 231 CB ARG A 16 6.224 0.134 -3.199 0.00 0.00 C +ATOM 232 CG ARG A 16 5.717 1.452 -3.807 0.00 0.00 C +ATOM 233 CD ARG A 16 4.513 1.235 -4.737 0.00 0.00 C +ATOM 234 NE ARG A 16 4.760 1.773 -6.087 0.00 0.00 N +ATOM 235 CZ ARG A 16 5.414 1.176 -7.078 0.00 0.00 C +ATOM 236 NH1 ARG A 16 5.904 -0.036 -6.958 0.00 0.00 N +ATOM 237 NH2 ARG A 16 5.592 1.801 -8.218 0.00 0.00 N +ATOM 238 H ARG A 16 7.386 -1.480 -1.068 0.00 0.00 H +ATOM 239 HA ARG A 16 8.193 0.866 -2.695 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.564 -0.500 -3.995 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.397 -0.368 -2.693 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.425 2.110 -3.011 0.00 0.00 H +ATOM 243 2HG ARG A 16 6.533 1.921 -4.356 0.00 0.00 H +ATOM 244 1HD ARG A 16 4.318 0.183 -4.813 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.650 1.750 -4.307 0.00 0.00 H +ATOM 246 HE ARG A 16 4.417 2.701 -6.269 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 5.763 -0.524 -6.091 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 6.395 -0.483 -7.711 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 5.241 2.733 -8.353 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 6.087 1.345 -8.963 0.00 0.00 H +ATOM 251 N PRO A 17 7.201 2.434 -0.845 0.00 0.00 N +ATOM 252 CA PRO A 17 6.709 3.260 0.266 0.00 0.00 C +ATOM 253 C PRO A 17 5.174 3.417 0.252 0.00 0.00 C +ATOM 254 O PRO A 17 4.553 3.245 -0.801 0.00 0.00 O +ATOM 255 CB PRO A 17 7.409 4.616 0.102 0.00 0.00 C +ATOM 256 CG PRO A 17 7.686 4.697 -1.397 0.00 0.00 C +ATOM 257 CD PRO A 17 7.996 3.247 -1.757 0.00 0.00 C +ATOM 258 HA PRO A 17 7.014 2.807 1.209 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.770 5.418 0.418 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.355 4.606 0.646 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.826 5.053 -1.931 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.523 5.360 -1.621 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.719 3.047 -2.774 0.00 0.00 H +ATOM 264 2HD PRO A 17 9.056 3.045 -1.589 0.00 0.00 H +ATOM 265 N PRO A 18 4.551 3.769 1.395 0.00 0.00 N +ATOM 266 CA PRO A 18 3.107 3.972 1.479 0.00 0.00 C +ATOM 267 C PRO A 18 2.667 5.246 0.736 0.00 0.00 C +ATOM 268 O PRO A 18 3.406 6.231 0.715 0.00 0.00 O +ATOM 269 CB PRO A 18 2.790 4.070 2.975 0.00 0.00 C +ATOM 270 CG PRO A 18 4.088 4.608 3.577 0.00 0.00 C +ATOM 271 CD PRO A 18 5.169 3.986 2.696 0.00 0.00 C +ATOM 272 HA PRO A 18 2.605 3.104 1.061 0.00 0.00 H +ATOM 273 1HB PRO A 18 1.976 4.746 3.152 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.591 3.076 3.371 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.120 5.679 3.526 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.200 4.315 4.621 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.005 4.652 2.605 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.478 3.028 3.113 0.00 0.00 H +ATOM 279 N PRO A 19 1.453 5.261 0.157 0.00 0.00 N +ATOM 280 CA PRO A 19 0.895 6.437 -0.497 0.00 0.00 C +ATOM 281 C PRO A 19 0.313 7.426 0.527 0.00 0.00 C +ATOM 282 O PRO A 19 -0.289 7.024 1.526 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.191 5.879 -1.419 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.709 4.662 -0.648 0.00 0.00 C +ATOM 285 CD PRO A 19 0.528 4.140 0.072 0.00 0.00 C +ATOM 286 HA PRO A 19 1.661 6.937 -1.093 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.972 6.598 -1.574 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.264 5.549 -2.354 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.469 4.948 0.054 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.113 3.904 -1.316 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.269 3.796 1.055 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.983 3.342 -0.516 0.00 0.00 H +ATOM 293 N SER A 20 0.435 8.721 0.221 0.00 0.00 N +ATOM 294 CA SER A 20 -0.096 9.858 0.986 0.00 0.00 C +ATOM 295 C SER A 20 -0.738 10.863 0.030 0.00 0.00 C +ATOM 296 O SER A 20 0.078 11.508 -0.677 0.00 0.00 O +ATOM 297 CB SER A 20 1.036 10.515 1.790 0.00 0.00 C +ATOM 298 OG SER A 20 1.921 11.080 0.848 0.00 0.00 O +ATOM 299 OXT SER A 20 -1.985 10.935 0.010 0.00 0.00 O +ATOM 300 H SER A 20 0.966 8.976 -0.599 0.00 0.00 H +ATOM 301 HA SER A 20 -0.871 9.518 1.672 0.00 0.00 H +ATOM 302 1HB SER A 20 0.640 11.279 2.431 0.00 0.00 H +ATOM 303 2HB SER A 20 1.548 9.780 2.415 0.00 0.00 H +ATOM 304 HG SER A 20 1.284 11.357 0.104 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 16 +ATOM 1 N ASN A 1 -8.985 3.821 -0.843 0.00 0.00 N +ATOM 2 CA ASN A 1 -8.461 2.997 -1.957 0.00 0.00 C +ATOM 3 C ASN A 1 -6.942 2.892 -1.960 0.00 0.00 C +ATOM 4 O ASN A 1 -6.453 1.798 -1.714 0.00 0.00 O +ATOM 5 CB ASN A 1 -9.056 3.439 -3.298 0.00 0.00 C +ATOM 6 CG ASN A 1 -10.516 3.025 -3.296 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -11.303 3.596 -2.558 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -10.879 1.968 -3.997 0.00 0.00 N +ATOM 9 1H ASN A 1 -8.630 3.491 0.044 0.00 0.00 H +ATOM 10 2H ASN A 1 -8.733 4.791 -0.971 0.00 0.00 H +ATOM 11 3H ASN A 1 -9.999 3.760 -0.843 0.00 0.00 H +ATOM 12 HA ASN A 1 -8.800 1.972 -1.795 0.00 0.00 H +ATOM 13 1HB ASN A 1 -8.975 4.504 -3.404 0.00 0.00 H +ATOM 14 2HB ASN A 1 -8.543 2.956 -4.125 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -10.234 1.458 -4.583 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -11.851 1.711 -3.928 0.00 0.00 H +ATOM 17 N LEU A 2 -6.201 3.988 -2.170 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.729 4.023 -2.199 0.00 0.00 C +ATOM 19 C LEU A 2 -4.037 3.168 -1.116 0.00 0.00 C +ATOM 20 O LEU A 2 -3.314 2.226 -1.445 0.00 0.00 O +ATOM 21 CB LEU A 2 -4.249 5.491 -2.208 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.830 6.411 -1.102 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -3.744 6.981 -0.191 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -5.610 7.577 -1.716 0.00 0.00 C +ATOM 25 H LEU A 2 -6.656 4.854 -2.419 0.00 0.00 H +ATOM 26 HA LEU A 2 -4.416 3.587 -3.149 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.181 5.487 -2.102 0.00 0.00 H +ATOM 28 2HB LEU A 2 -4.495 5.911 -3.186 0.00 0.00 H +ATOM 29 HG LEU A 2 -5.519 5.848 -0.473 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -3.233 6.180 0.339 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -3.013 7.542 -0.773 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -4.187 7.648 0.549 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -4.940 8.203 -2.305 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -6.406 7.203 -2.358 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -6.050 8.182 -0.924 0.00 0.00 H +ATOM 36 N TYR A 3 -4.276 3.462 0.168 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.662 2.734 1.282 0.00 0.00 C +ATOM 38 C TYR A 3 -4.055 1.248 1.304 0.00 0.00 C +ATOM 39 O TYR A 3 -3.199 0.393 1.521 0.00 0.00 O +ATOM 40 CB TYR A 3 -4.017 3.443 2.599 0.00 0.00 C +ATOM 41 CG TYR A 3 -3.241 2.974 3.819 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.832 2.899 3.785 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -3.928 2.662 5.010 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -1.115 2.469 4.918 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -3.214 2.261 6.153 0.00 0.00 C +ATOM 46 CZ TYR A 3 -1.810 2.142 6.104 0.00 0.00 C +ATOM 47 OH TYR A 3 -1.150 1.670 7.197 0.00 0.00 O +ATOM 48 H TYR A 3 -4.837 4.272 0.378 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.581 2.779 1.145 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.831 4.492 2.471 0.00 0.00 H +ATOM 51 2HB TYR A 3 -5.087 3.318 2.784 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.288 3.179 2.895 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -5.005 2.735 5.060 0.00 0.00 H +ATOM 54 HE1 TYR A 3 -0.037 2.418 4.887 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -3.725 2.015 7.071 0.00 0.00 H +ATOM 56 HH TYR A 3 -0.473 1.035 6.968 0.00 0.00 H +ATOM 57 N ILE A 4 -5.324 0.935 1.003 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.835 -0.433 0.848 0.00 0.00 C +ATOM 59 C ILE A 4 -5.070 -1.165 -0.259 0.00 0.00 C +ATOM 60 O ILE A 4 -4.556 -2.249 -0.010 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.373 -0.454 0.628 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.119 0.069 1.882 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.865 -1.878 0.304 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.406 1.577 1.860 0.00 0.00 C +ATOM 65 H ILE A 4 -5.933 1.699 0.766 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.626 -0.976 1.772 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.639 0.170 -0.222 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -9.055 -0.451 1.958 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.537 -0.172 2.773 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.467 -2.211 -0.654 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.552 -2.574 1.084 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -8.953 -1.892 0.229 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.613 2.129 1.361 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.347 1.759 1.338 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -8.496 1.941 2.884 0.00 0.00 H +ATOM 76 N GLN A 5 -4.953 -0.577 -1.456 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.193 -1.137 -2.578 0.00 0.00 C +ATOM 78 C GLN A 5 -2.737 -1.444 -2.205 0.00 0.00 C +ATOM 79 O GLN A 5 -2.269 -2.544 -2.502 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.275 -0.188 -3.786 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.565 -0.416 -4.589 0.00 0.00 C +ATOM 82 CD GLN A 5 -5.973 0.808 -5.398 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -7.023 1.388 -5.178 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -5.173 1.247 -6.352 0.00 0.00 N +ATOM 85 H GLN A 5 -5.394 0.332 -1.576 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.644 -2.090 -2.855 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.256 0.826 -3.436 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.423 -0.354 -4.446 0.00 0.00 H +ATOM 89 1HG GLN A 5 -5.411 -1.237 -5.262 0.00 0.00 H +ATOM 90 2HG GLN A 5 -6.383 -0.657 -3.908 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -4.298 0.808 -6.577 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -5.526 2.044 -6.855 0.00 0.00 H +ATOM 93 N TRP A 6 -2.045 -0.512 -1.537 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.676 -0.717 -1.051 0.00 0.00 C +ATOM 95 C TRP A 6 -0.574 -1.823 0.011 0.00 0.00 C +ATOM 96 O TRP A 6 0.277 -2.708 -0.097 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.129 0.610 -0.523 0.00 0.00 C +ATOM 98 CG TRP A 6 1.281 0.547 -0.017 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.388 0.529 -0.785 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.751 0.483 1.369 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.510 0.450 0.021 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.175 0.431 1.351 0.00 0.00 C +ATOM 103 CE3 TRP A 6 1.129 0.466 2.636 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.949 0.390 2.518 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.894 0.408 3.818 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.300 0.384 3.763 0.00 0.00 C +ATOM 107 H TRP A 6 -2.501 0.381 -1.357 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.053 -1.031 -1.891 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.167 1.328 -1.319 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.772 0.969 0.281 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.399 0.570 -1.868 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.480 0.455 -0.290 0.00 0.00 H +ATOM 113 HE3 TRP A 6 0.051 0.501 2.690 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 5.027 0.361 2.446 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.403 0.391 4.779 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.881 0.356 4.673 0.00 0.00 H +ATOM 117 N LEU A 7 -1.457 -1.813 1.020 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.515 -2.880 2.022 0.00 0.00 C +ATOM 119 C LEU A 7 -1.825 -4.246 1.392 0.00 0.00 C +ATOM 120 O LEU A 7 -1.201 -5.233 1.781 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.540 -2.533 3.116 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.096 -1.425 4.093 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.250 -1.130 5.052 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -0.870 -1.826 4.923 0.00 0.00 C +ATOM 125 H LEU A 7 -2.129 -1.050 1.079 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.530 -2.978 2.476 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.444 -2.212 2.636 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.739 -3.435 3.698 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.858 -0.515 3.546 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.089 -0.709 4.497 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.566 -2.044 5.557 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -2.934 -0.410 5.803 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.062 -2.759 5.451 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 0.000 -1.946 4.281 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.647 -1.045 5.648 0.00 0.00 H +ATOM 136 N LYS A 8 -2.718 -4.307 0.394 0.00 0.00 N +ATOM 137 CA LYS A 8 -3.085 -5.532 -0.333 0.00 0.00 C +ATOM 138 C LYS A 8 -1.882 -6.223 -0.984 0.00 0.00 C +ATOM 139 O LYS A 8 -1.848 -7.448 -1.047 0.00 0.00 O +ATOM 140 CB LYS A 8 -4.149 -5.208 -1.398 0.00 0.00 C +ATOM 141 CG LYS A 8 -4.972 -6.445 -1.780 0.00 0.00 C +ATOM 142 CD LYS A 8 -5.913 -6.206 -2.971 0.00 0.00 C +ATOM 143 CE LYS A 8 -5.170 -6.233 -4.317 0.00 0.00 C +ATOM 144 NZ LYS A 8 -4.735 -4.890 -4.767 0.00 0.00 N +ATOM 145 H LYS A 8 -3.216 -3.446 0.170 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.506 -6.236 0.387 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.811 -4.457 -1.010 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.649 -4.799 -2.275 0.00 0.00 H +ATOM 149 1HG LYS A 8 -4.296 -7.239 -2.034 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.577 -6.724 -0.915 0.00 0.00 H +ATOM 151 1HD LYS A 8 -6.664 -6.972 -2.976 0.00 0.00 H +ATOM 152 2HD LYS A 8 -6.467 -5.274 -2.843 0.00 0.00 H +ATOM 153 1HE LYS A 8 -4.303 -6.857 -4.216 0.00 0.00 H +ATOM 154 2HE LYS A 8 -5.841 -6.664 -5.066 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -5.540 -4.295 -4.905 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -4.116 -4.470 -4.084 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -4.232 -4.964 -5.642 0.00 0.00 H +ATOM 158 N ASP A 9 -0.902 -5.444 -1.456 0.00 0.00 N +ATOM 159 CA ASP A 9 0.348 -5.945 -2.038 0.00 0.00 C +ATOM 160 C ASP A 9 1.310 -6.525 -0.977 0.00 0.00 C +ATOM 161 O ASP A 9 2.208 -7.294 -1.310 0.00 0.00 O +ATOM 162 CB ASP A 9 1.013 -4.797 -2.817 0.00 0.00 C +ATOM 163 CG ASP A 9 1.703 -5.285 -4.093 0.00 0.00 C +ATOM 164 OD1 ASP A 9 2.951 -5.273 -4.135 0.00 0.00 O +ATOM 165 OD2 ASP A 9 0.950 -5.620 -5.038 0.00 0.00 O +ATOM 166 H ASP A 9 -1.024 -4.442 -1.395 0.00 0.00 H +ATOM 167 HA ASP A 9 0.107 -6.748 -2.738 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.261 -4.080 -3.084 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.722 -4.274 -2.176 0.00 0.00 H +ATOM 170 N GLY A 10 1.095 -6.194 0.306 0.00 0.00 N +ATOM 171 CA GLY A 10 1.925 -6.595 1.444 0.00 0.00 C +ATOM 172 C GLY A 10 2.500 -5.422 2.247 0.00 0.00 C +ATOM 173 O GLY A 10 3.312 -5.648 3.146 0.00 0.00 O +ATOM 174 H GLY A 10 0.256 -5.661 0.510 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.317 -7.196 2.118 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.758 -7.207 1.101 0.00 0.00 H +ATOM 177 N GLY A 11 2.118 -4.173 1.938 0.00 0.00 N +ATOM 178 CA GLY A 11 2.643 -2.980 2.600 0.00 0.00 C +ATOM 179 C GLY A 11 4.177 -2.920 2.520 0.00 0.00 C +ATOM 180 O GLY A 11 4.704 -2.996 1.404 0.00 0.00 O +ATOM 181 H GLY A 11 1.494 -4.036 1.148 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.239 -2.102 2.100 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.298 -2.976 3.632 0.00 0.00 H +ATOM 184 N PRO A 12 4.917 -2.819 3.647 0.00 0.00 N +ATOM 185 CA PRO A 12 6.382 -2.799 3.646 0.00 0.00 C +ATOM 186 C PRO A 12 7.030 -4.001 2.943 0.00 0.00 C +ATOM 187 O PRO A 12 8.063 -3.835 2.294 0.00 0.00 O +ATOM 188 CB PRO A 12 6.809 -2.746 5.118 0.00 0.00 C +ATOM 189 CG PRO A 12 5.582 -2.203 5.844 0.00 0.00 C +ATOM 190 CD PRO A 12 4.419 -2.739 5.012 0.00 0.00 C +ATOM 191 HA PRO A 12 6.713 -1.886 3.148 0.00 0.00 H +ATOM 192 1HB PRO A 12 7.061 -3.725 5.477 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.675 -2.096 5.258 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.537 -2.571 6.851 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.587 -1.112 5.807 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.125 -3.710 5.361 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.565 -2.068 5.100 0.00 0.00 H +ATOM 198 N SER A 13 6.415 -5.193 3.014 0.00 0.00 N +ATOM 199 CA SER A 13 6.932 -6.420 2.383 0.00 0.00 C +ATOM 200 C SER A 13 7.055 -6.302 0.860 0.00 0.00 C +ATOM 201 O SER A 13 7.865 -6.999 0.255 0.00 0.00 O +ATOM 202 CB SER A 13 6.032 -7.613 2.710 0.00 0.00 C +ATOM 203 OG SER A 13 5.997 -7.832 4.106 0.00 0.00 O +ATOM 204 H SER A 13 5.544 -5.278 3.527 0.00 0.00 H +ATOM 205 HA SER A 13 7.927 -6.625 2.782 0.00 0.00 H +ATOM 206 1HB SER A 13 5.038 -7.414 2.358 0.00 0.00 H +ATOM 207 2HB SER A 13 6.424 -8.504 2.218 0.00 0.00 H +ATOM 208 HG SER A 13 5.429 -8.585 4.283 0.00 0.00 H +ATOM 209 N SER A 14 6.287 -5.390 0.254 0.00 0.00 N +ATOM 210 CA SER A 14 6.322 -5.050 -1.172 0.00 0.00 C +ATOM 211 C SER A 14 7.593 -4.289 -1.582 0.00 0.00 C +ATOM 212 O SER A 14 7.834 -4.108 -2.773 0.00 0.00 O +ATOM 213 CB SER A 14 5.101 -4.192 -1.567 0.00 0.00 C +ATOM 214 OG SER A 14 4.017 -4.292 -0.662 0.00 0.00 O +ATOM 215 H SER A 14 5.633 -4.881 0.831 0.00 0.00 H +ATOM 216 HA SER A 14 6.280 -5.977 -1.745 0.00 0.00 H +ATOM 217 1HB SER A 14 5.409 -3.165 -1.614 0.00 0.00 H +ATOM 218 2HB SER A 14 4.775 -4.489 -2.563 0.00 0.00 H +ATOM 219 HG SER A 14 4.222 -3.726 0.121 0.00 0.00 H +ATOM 220 N GLY A 15 8.386 -3.785 -0.622 0.00 0.00 N +ATOM 221 CA GLY A 15 9.603 -3.011 -0.885 0.00 0.00 C +ATOM 222 C GLY A 15 9.362 -1.593 -1.427 0.00 0.00 C +ATOM 223 O GLY A 15 10.306 -0.952 -1.881 0.00 0.00 O +ATOM 224 H GLY A 15 8.154 -3.973 0.353 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.169 -2.923 0.042 0.00 0.00 H +ATOM 226 2HA GLY A 15 10.220 -3.549 -1.606 0.00 0.00 H +ATOM 227 N ARG A 16 8.117 -1.096 -1.381 0.00 0.00 N +ATOM 228 CA ARG A 16 7.691 0.212 -1.899 0.00 0.00 C +ATOM 229 C ARG A 16 7.091 1.060 -0.764 0.00 0.00 C +ATOM 230 O ARG A 16 6.300 0.516 0.009 0.00 0.00 O +ATOM 231 CB ARG A 16 6.671 -0.025 -3.030 0.00 0.00 C +ATOM 232 CG ARG A 16 6.236 1.275 -3.721 0.00 0.00 C +ATOM 233 CD ARG A 16 5.149 1.034 -4.770 0.00 0.00 C +ATOM 234 NE ARG A 16 4.730 2.310 -5.382 0.00 0.00 N +ATOM 235 CZ ARG A 16 3.684 2.515 -6.172 0.00 0.00 C +ATOM 236 NH1 ARG A 16 2.874 1.539 -6.511 0.00 0.00 N +ATOM 237 NH2 ARG A 16 3.433 3.717 -6.637 0.00 0.00 N +ATOM 238 H ARG A 16 7.418 -1.684 -0.950 0.00 0.00 H +ATOM 239 HA ARG A 16 8.564 0.718 -2.312 0.00 0.00 H +ATOM 240 1HB ARG A 16 7.115 -0.671 -3.763 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.791 -0.523 -2.617 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.857 1.951 -2.979 0.00 0.00 H +ATOM 243 2HG ARG A 16 7.100 1.731 -4.204 0.00 0.00 H +ATOM 244 1HD ARG A 16 5.533 0.385 -5.534 0.00 0.00 H +ATOM 245 2HD ARG A 16 4.293 0.562 -4.283 0.00 0.00 H +ATOM 246 HE ARG A 16 5.293 3.114 -5.162 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 3.073 0.618 -6.161 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 2.086 1.696 -7.110 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 4.029 4.490 -6.397 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 2.642 3.867 -7.235 0.00 0.00 H +ATOM 251 N PRO A 17 7.386 2.375 -0.671 0.00 0.00 N +ATOM 252 CA PRO A 17 6.796 3.253 0.346 0.00 0.00 C +ATOM 253 C PRO A 17 5.267 3.389 0.203 0.00 0.00 C +ATOM 254 O PRO A 17 4.733 3.160 -0.887 0.00 0.00 O +ATOM 255 CB PRO A 17 7.495 4.609 0.170 0.00 0.00 C +ATOM 256 CG PRO A 17 7.932 4.600 -1.293 0.00 0.00 C +ATOM 257 CD PRO A 17 8.291 3.135 -1.522 0.00 0.00 C +ATOM 258 HA PRO A 17 7.029 2.854 1.334 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.817 5.418 0.362 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.375 4.651 0.813 0.00 0.00 H +ATOM 261 1HG PRO A 17 7.132 4.909 -1.938 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.783 5.259 -1.469 0.00 0.00 H +ATOM 263 1HD PRO A 17 8.148 2.870 -2.552 0.00 0.00 H +ATOM 264 2HD PRO A 17 9.319 2.954 -1.207 0.00 0.00 H +ATOM 265 N PRO A 18 4.555 3.783 1.280 0.00 0.00 N +ATOM 266 CA PRO A 18 3.107 3.955 1.251 0.00 0.00 C +ATOM 267 C PRO A 18 2.677 5.165 0.399 0.00 0.00 C +ATOM 268 O PRO A 18 3.440 6.118 0.240 0.00 0.00 O +ATOM 269 CB PRO A 18 2.682 4.114 2.714 0.00 0.00 C +ATOM 270 CG PRO A 18 3.920 4.702 3.385 0.00 0.00 C +ATOM 271 CD PRO A 18 5.071 4.058 2.612 0.00 0.00 C +ATOM 272 HA PRO A 18 2.660 3.050 0.846 0.00 0.00 H +ATOM 273 1HB PRO A 18 1.846 4.781 2.800 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.472 3.133 3.140 0.00 0.00 H +ATOM 275 1HG PRO A 18 3.940 5.770 3.288 0.00 0.00 H +ATOM 276 2HG PRO A 18 3.960 4.460 4.446 0.00 0.00 H +ATOM 277 1HD PRO A 18 5.906 4.730 2.557 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.353 3.118 3.092 0.00 0.00 H +ATOM 279 N PRO A 19 1.446 5.145 -0.145 0.00 0.00 N +ATOM 280 CA PRO A 19 0.886 6.247 -0.912 0.00 0.00 C +ATOM 281 C PRO A 19 0.347 7.353 0.009 0.00 0.00 C +ATOM 282 O PRO A 19 -0.657 7.156 0.691 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.216 5.613 -1.764 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.713 4.453 -0.902 0.00 0.00 C +ATOM 285 CD PRO A 19 0.539 4.007 -0.154 0.00 0.00 C +ATOM 286 HA PRO A 19 1.645 6.666 -1.575 0.00 0.00 H +ATOM 287 1HB PRO A 19 -1.005 6.315 -1.954 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.222 5.216 -2.681 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.473 4.780 -0.218 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.118 3.650 -1.516 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.289 3.725 0.851 0.00 0.00 H +ATOM 292 2HD PRO A 19 1.012 3.193 -0.700 0.00 0.00 H +ATOM 293 N SER A 20 0.994 8.526 -0.049 0.00 0.00 N +ATOM 294 CA SER A 20 0.653 9.774 0.659 0.00 0.00 C +ATOM 295 C SER A 20 0.918 9.764 2.177 0.00 0.00 C +ATOM 296 O SER A 20 0.442 10.754 2.789 0.00 0.00 O +ATOM 297 CB SER A 20 -0.786 10.208 0.336 0.00 0.00 C +ATOM 298 OG SER A 20 -0.959 11.455 0.965 0.00 0.00 O +ATOM 299 OXT SER A 20 1.603 8.846 2.675 0.00 0.00 O +ATOM 300 H SER A 20 1.867 8.518 -0.553 0.00 0.00 H +ATOM 301 HA SER A 20 1.307 10.553 0.271 0.00 0.00 H +ATOM 302 1HB SER A 20 -0.919 10.302 -0.725 0.00 0.00 H +ATOM 303 2HB SER A 20 -1.495 9.494 0.758 0.00 0.00 H +ATOM 304 HG SER A 20 -0.420 11.315 1.824 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 17 +ATOM 1 N ASN A 1 -8.598 5.262 -0.292 0.00 0.00 N +ATOM 2 CA ASN A 1 -8.658 3.999 -1.068 0.00 0.00 C +ATOM 3 C ASN A 1 -7.282 3.479 -1.479 0.00 0.00 C +ATOM 4 O ASN A 1 -7.038 2.293 -1.290 0.00 0.00 O +ATOM 5 CB ASN A 1 -9.633 4.090 -2.256 0.00 0.00 C +ATOM 6 CG ASN A 1 -11.034 3.705 -1.797 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -11.203 2.706 -1.121 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -12.056 4.485 -2.091 0.00 0.00 N +ATOM 9 1H ASN A 1 -7.871 5.210 0.409 0.00 0.00 H +ATOM 10 2H ASN A 1 -8.409 6.043 -0.906 0.00 0.00 H +ATOM 11 3H ASN A 1 -9.483 5.425 0.171 0.00 0.00 H +ATOM 12 HA ASN A 1 -9.048 3.224 -0.405 0.00 0.00 H +ATOM 13 1HB ASN A 1 -9.644 5.095 -2.633 0.00 0.00 H +ATOM 14 2HB ASN A 1 -9.339 3.378 -3.028 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -11.996 5.318 -2.653 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -12.946 4.132 -1.770 0.00 0.00 H +ATOM 17 N LEU A 2 -6.367 4.322 -1.982 0.00 0.00 N +ATOM 18 CA LEU A 2 -5.025 3.900 -2.419 0.00 0.00 C +ATOM 19 C LEU A 2 -4.243 3.096 -1.364 0.00 0.00 C +ATOM 20 O LEU A 2 -3.570 2.120 -1.698 0.00 0.00 O +ATOM 21 CB LEU A 2 -4.224 5.145 -2.840 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.672 5.767 -4.178 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -3.897 7.063 -4.418 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -4.426 4.814 -5.354 0.00 0.00 C +ATOM 25 H LEU A 2 -6.595 5.288 -2.162 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.133 3.236 -3.278 0.00 0.00 H +ATOM 27 1HB LEU A 2 -4.329 5.887 -2.073 0.00 0.00 H +ATOM 28 2HB LEU A 2 -3.170 4.876 -2.925 0.00 0.00 H +ATOM 29 HG LEU A 2 -5.734 6.008 -4.131 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -4.056 7.754 -3.588 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -2.832 6.853 -4.509 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -4.248 7.538 -5.334 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -3.421 4.393 -5.292 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -5.156 4.005 -5.345 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -4.526 5.349 -6.297 0.00 0.00 H +ATOM 36 N TYR A 3 -4.383 3.462 -0.084 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.757 2.758 1.034 0.00 0.00 C +ATOM 38 C TYR A 3 -4.175 1.279 1.120 0.00 0.00 C +ATOM 39 O TYR A 3 -3.350 0.425 1.441 0.00 0.00 O +ATOM 40 CB TYR A 3 -4.083 3.494 2.342 0.00 0.00 C +ATOM 41 CG TYR A 3 -3.021 3.296 3.403 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.860 4.092 3.363 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -3.175 2.317 4.405 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.846 3.906 4.317 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -2.162 2.132 5.366 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.992 2.923 5.318 0.00 0.00 C +ATOM 47 OH TYR A 3 0.011 2.729 6.217 0.00 0.00 O +ATOM 48 H TYR A 3 -4.910 4.298 0.109 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.678 2.791 0.884 0.00 0.00 H +ATOM 50 1HB TYR A 3 -4.169 4.543 2.134 0.00 0.00 H +ATOM 51 2HB TYR A 3 -5.054 3.166 2.719 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.741 4.850 2.600 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -4.067 1.705 4.436 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.050 4.506 4.296 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -2.281 1.396 6.145 0.00 0.00 H +ATOM 56 HH TYR A 3 -0.092 1.913 6.709 0.00 0.00 H +ATOM 57 N ILE A 4 -5.434 0.963 0.782 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.959 -0.407 0.754 0.00 0.00 C +ATOM 59 C ILE A 4 -5.234 -1.224 -0.323 0.00 0.00 C +ATOM 60 O ILE A 4 -4.791 -2.341 -0.056 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.489 -0.415 0.505 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.287 0.574 1.386 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -8.084 -1.834 0.645 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -7.998 0.474 2.893 0.00 0.00 C +ATOM 65 H ILE A 4 -6.027 1.699 0.419 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.758 -0.874 1.720 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.652 -0.114 -0.531 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -8.051 1.571 1.066 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -9.351 0.403 1.219 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.310 -2.600 0.624 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -8.633 -1.940 1.582 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -8.777 -2.015 -0.176 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.679 -0.532 3.164 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -7.214 1.179 3.165 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -8.902 0.718 3.451 0.00 0.00 H +ATOM 76 N GLN A 5 -5.082 -0.658 -1.529 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.322 -1.281 -2.612 0.00 0.00 C +ATOM 78 C GLN A 5 -2.862 -1.527 -2.213 0.00 0.00 C +ATOM 79 O GLN A 5 -2.351 -2.625 -2.425 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.396 -0.435 -3.898 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.293 -1.073 -4.971 0.00 0.00 C +ATOM 82 CD GLN A 5 -4.805 -0.728 -6.375 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -4.736 0.424 -6.768 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -4.436 -1.716 -7.169 0.00 0.00 N +ATOM 85 H GLN A 5 -5.436 0.282 -1.657 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.757 -2.263 -2.799 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.789 0.532 -3.651 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.390 -0.336 -4.310 0.00 0.00 H +ATOM 89 1HG GLN A 5 -5.281 -2.139 -4.848 0.00 0.00 H +ATOM 90 2HG GLN A 5 -6.316 -0.718 -4.849 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -4.461 -2.680 -6.883 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -4.101 -1.424 -8.072 0.00 0.00 H +ATOM 93 N TRP A 6 -2.207 -0.530 -1.604 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.837 -0.672 -1.104 0.00 0.00 C +ATOM 95 C TRP A 6 -0.705 -1.777 -0.043 0.00 0.00 C +ATOM 96 O TRP A 6 0.217 -2.593 -0.114 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.347 0.675 -0.564 0.00 0.00 C +ATOM 98 CG TRP A 6 1.007 0.616 0.072 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.190 0.555 -0.580 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.332 0.576 1.493 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.222 0.465 0.337 0.00 0.00 N +ATOM 102 CE2 TRP A 6 2.749 0.489 1.629 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.572 0.607 2.680 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.387 0.464 2.876 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.201 0.554 3.937 0.00 0.00 C +ATOM 106 CH2 TRP A 6 2.602 0.496 4.040 0.00 0.00 C +ATOM 107 H TRP A 6 -2.687 0.361 -1.494 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.192 -0.960 -1.936 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.308 1.372 -1.379 0.00 0.00 H +ATOM 110 2HB TRP A 6 -1.057 1.038 0.178 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.302 0.568 -1.656 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.213 0.428 0.099 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.505 0.677 2.615 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.464 0.415 2.929 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 0.600 0.564 4.832 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.067 0.481 5.014 0.00 0.00 H +ATOM 117 N LEU A 7 -1.635 -1.843 0.921 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.657 -2.918 1.915 0.00 0.00 C +ATOM 119 C LEU A 7 -1.850 -4.300 1.279 0.00 0.00 C +ATOM 120 O LEU A 7 -1.189 -5.245 1.705 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.734 -2.654 2.978 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.362 -1.573 4.010 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.534 -1.401 4.981 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.117 -1.940 4.827 0.00 0.00 C +ATOM 125 H LEU A 7 -2.351 -1.119 0.959 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.679 -2.957 2.392 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.631 -2.344 2.477 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.923 -3.583 3.518 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.187 -0.627 3.506 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.451 -1.204 4.427 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.657 -2.303 5.579 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.341 -0.562 5.647 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.237 -2.927 5.274 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.232 -1.942 4.191 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.962 -1.204 5.615 0.00 0.00 H +ATOM 136 N LYS A 8 -2.693 -4.415 0.243 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.927 -5.668 -0.497 0.00 0.00 C +ATOM 138 C LYS A 8 -1.653 -6.277 -1.088 0.00 0.00 C +ATOM 139 O LYS A 8 -1.528 -7.496 -1.107 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.973 -5.432 -1.602 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.211 -6.326 -1.434 0.00 0.00 C +ATOM 142 CD LYS A 8 -6.475 -5.580 -1.872 0.00 0.00 C +ATOM 143 CE LYS A 8 -7.711 -6.420 -1.540 0.00 0.00 C +ATOM 144 NZ LYS A 8 -8.949 -5.755 -2.006 0.00 0.00 N +ATOM 145 H LYS A 8 -3.216 -3.585 -0.025 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.295 -6.407 0.215 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.282 -4.405 -1.571 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.535 -5.617 -2.585 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.095 -7.207 -2.035 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.330 -6.615 -0.390 0.00 0.00 H +ATOM 151 1HD LYS A 8 -6.532 -4.641 -1.355 0.00 0.00 H +ATOM 152 2HD LYS A 8 -6.425 -5.375 -2.942 0.00 0.00 H +ATOM 153 1HE LYS A 8 -7.625 -7.376 -2.020 0.00 0.00 H +ATOM 154 2HE LYS A 8 -7.744 -6.556 -0.456 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -8.883 -4.758 -1.855 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -9.086 -5.926 -2.995 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -9.750 -6.109 -1.500 0.00 0.00 H +ATOM 158 N ASP A 9 -0.716 -5.437 -1.534 0.00 0.00 N +ATOM 159 CA ASP A 9 0.596 -5.859 -2.042 0.00 0.00 C +ATOM 160 C ASP A 9 1.481 -6.488 -0.941 0.00 0.00 C +ATOM 161 O ASP A 9 2.363 -7.284 -1.255 0.00 0.00 O +ATOM 162 CB ASP A 9 1.292 -4.644 -2.692 0.00 0.00 C +ATOM 163 CG ASP A 9 2.005 -4.972 -4.012 0.00 0.00 C +ATOM 164 OD1 ASP A 9 3.245 -4.797 -4.077 0.00 0.00 O +ATOM 165 OD2 ASP A 9 1.283 -5.311 -4.975 0.00 0.00 O +ATOM 166 H ASP A 9 -0.933 -4.447 -1.525 0.00 0.00 H +ATOM 167 HA ASP A 9 0.434 -6.621 -2.808 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.551 -3.893 -2.885 0.00 0.00 H +ATOM 169 2HB ASP A 9 2.002 -4.208 -1.987 0.00 0.00 H +ATOM 170 N GLY A 10 1.219 -6.165 0.339 0.00 0.00 N +ATOM 171 CA GLY A 10 2.000 -6.593 1.510 0.00 0.00 C +ATOM 172 C GLY A 10 2.552 -5.441 2.368 0.00 0.00 C +ATOM 173 O GLY A 10 3.421 -5.669 3.222 0.00 0.00 O +ATOM 174 H GLY A 10 0.387 -5.611 0.509 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.359 -7.205 2.144 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.843 -7.202 1.190 0.00 0.00 H +ATOM 177 N GLY A 11 2.100 -4.200 2.127 0.00 0.00 N +ATOM 178 CA GLY A 11 2.565 -3.016 2.844 0.00 0.00 C +ATOM 179 C GLY A 11 4.085 -2.823 2.696 0.00 0.00 C +ATOM 180 O GLY A 11 4.601 -2.976 1.581 0.00 0.00 O +ATOM 181 H GLY A 11 1.469 -4.062 1.347 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.060 -2.134 2.448 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.283 -3.131 3.889 0.00 0.00 H +ATOM 184 N PRO A 12 4.824 -2.520 3.787 0.00 0.00 N +ATOM 185 CA PRO A 12 6.277 -2.307 3.754 0.00 0.00 C +ATOM 186 C PRO A 12 7.081 -3.495 3.201 0.00 0.00 C +ATOM 187 O PRO A 12 8.203 -3.312 2.737 0.00 0.00 O +ATOM 188 CB PRO A 12 6.699 -2.018 5.204 0.00 0.00 C +ATOM 189 CG PRO A 12 5.406 -1.656 5.929 0.00 0.00 C +ATOM 190 CD PRO A 12 4.342 -2.429 5.160 0.00 0.00 C +ATOM 191 HA PRO A 12 6.486 -1.429 3.142 0.00 0.00 H +ATOM 192 1HB PRO A 12 7.148 -2.886 5.646 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.420 -1.199 5.254 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.441 -1.968 6.955 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.218 -0.586 5.838 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.219 -3.410 5.578 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.387 -1.911 5.231 0.00 0.00 H +ATOM 198 N SER A 13 6.509 -4.707 3.214 0.00 0.00 N +ATOM 199 CA SER A 13 7.159 -5.950 2.773 0.00 0.00 C +ATOM 200 C SER A 13 7.030 -6.225 1.263 0.00 0.00 C +ATOM 201 O SER A 13 7.213 -7.355 0.818 0.00 0.00 O +ATOM 202 CB SER A 13 6.698 -7.124 3.649 0.00 0.00 C +ATOM 203 OG SER A 13 5.331 -7.475 3.506 0.00 0.00 O +ATOM 204 H SER A 13 5.551 -4.762 3.529 0.00 0.00 H +ATOM 205 HA SER A 13 8.229 -5.841 2.949 0.00 0.00 H +ATOM 206 1HB SER A 13 7.291 -7.982 3.396 0.00 0.00 H +ATOM 207 2HB SER A 13 6.899 -6.873 4.691 0.00 0.00 H +ATOM 208 HG SER A 13 4.725 -6.704 3.495 0.00 0.00 H +ATOM 209 N SER A 14 6.763 -5.177 0.472 0.00 0.00 N +ATOM 210 CA SER A 14 6.427 -5.256 -0.961 0.00 0.00 C +ATOM 211 C SER A 14 7.393 -4.454 -1.849 0.00 0.00 C +ATOM 212 O SER A 14 7.103 -4.203 -3.018 0.00 0.00 O +ATOM 213 CB SER A 14 4.966 -4.835 -1.209 0.00 0.00 C +ATOM 214 OG SER A 14 4.155 -4.935 -0.060 0.00 0.00 O +ATOM 215 H SER A 14 6.628 -4.294 0.943 0.00 0.00 H +ATOM 216 HA SER A 14 6.505 -6.297 -1.276 0.00 0.00 H +ATOM 217 1HB SER A 14 4.957 -3.816 -1.545 0.00 0.00 H +ATOM 218 2HB SER A 14 4.553 -5.447 -2.010 0.00 0.00 H +ATOM 219 HG SER A 14 4.335 -4.165 0.528 0.00 0.00 H +ATOM 220 N GLY A 15 8.524 -3.999 -1.288 0.00 0.00 N +ATOM 221 CA GLY A 15 9.526 -3.183 -1.983 0.00 0.00 C +ATOM 222 C GLY A 15 9.030 -1.786 -2.384 0.00 0.00 C +ATOM 223 O GLY A 15 9.571 -1.198 -3.319 0.00 0.00 O +ATOM 224 H GLY A 15 8.702 -4.280 -0.334 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.392 -3.054 -1.335 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.855 -3.702 -2.884 0.00 0.00 H +ATOM 227 N ARG A 16 7.999 -1.262 -1.701 0.00 0.00 N +ATOM 228 CA ARG A 16 7.349 0.019 -2.007 0.00 0.00 C +ATOM 229 C ARG A 16 6.893 0.760 -0.731 0.00 0.00 C +ATOM 230 O ARG A 16 6.219 0.163 0.112 0.00 0.00 O +ATOM 231 CB ARG A 16 6.178 -0.191 -2.987 0.00 0.00 C +ATOM 232 CG ARG A 16 5.135 -1.203 -2.490 0.00 0.00 C +ATOM 233 CD ARG A 16 3.984 -1.428 -3.468 0.00 0.00 C +ATOM 234 NE ARG A 16 4.422 -2.198 -4.644 0.00 0.00 N +ATOM 235 CZ ARG A 16 3.985 -2.079 -5.889 0.00 0.00 C +ATOM 236 NH1 ARG A 16 3.095 -1.174 -6.226 0.00 0.00 N +ATOM 237 NH2 ARG A 16 4.443 -2.867 -6.829 0.00 0.00 N +ATOM 238 H ARG A 16 7.637 -1.808 -0.931 0.00 0.00 H +ATOM 239 HA ARG A 16 8.087 0.627 -2.526 0.00 0.00 H +ATOM 240 1HB ARG A 16 5.690 0.752 -3.140 0.00 0.00 H +ATOM 241 2HB ARG A 16 6.587 -0.548 -3.935 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.627 -2.142 -2.323 0.00 0.00 H +ATOM 243 2HG ARG A 16 4.707 -0.869 -1.550 0.00 0.00 H +ATOM 244 1HD ARG A 16 3.202 -1.967 -2.969 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.580 -0.460 -3.754 0.00 0.00 H +ATOM 246 HE ARG A 16 4.950 -3.039 -4.447 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 2.699 -0.623 -5.487 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 2.736 -1.119 -7.160 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 5.052 -3.623 -6.563 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 4.097 -2.799 -7.766 0.00 0.00 H +ATOM 251 N PRO A 17 7.222 2.058 -0.583 0.00 0.00 N +ATOM 252 CA PRO A 17 6.818 2.862 0.570 0.00 0.00 C +ATOM 253 C PRO A 17 5.308 3.175 0.566 0.00 0.00 C +ATOM 254 O PRO A 17 4.649 2.986 -0.461 0.00 0.00 O +ATOM 255 CB PRO A 17 7.668 4.136 0.467 0.00 0.00 C +ATOM 256 CG PRO A 17 7.903 4.302 -1.030 0.00 0.00 C +ATOM 257 CD PRO A 17 7.972 2.866 -1.536 0.00 0.00 C +ATOM 258 HA PRO A 17 7.067 2.330 1.490 0.00 0.00 H +ATOM 259 1HB PRO A 17 7.140 4.980 0.866 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.622 3.973 0.971 0.00 0.00 H +ATOM 261 1HG PRO A 17 7.092 4.833 -1.490 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.828 4.841 -1.235 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.531 2.795 -2.511 0.00 0.00 H +ATOM 264 2HD PRO A 17 9.009 2.530 -1.559 0.00 0.00 H +ATOM 265 N PRO A 18 4.746 3.667 1.690 0.00 0.00 N +ATOM 266 CA PRO A 18 3.331 4.024 1.786 0.00 0.00 C +ATOM 267 C PRO A 18 2.969 5.219 0.879 0.00 0.00 C +ATOM 268 O PRO A 18 3.752 6.167 0.773 0.00 0.00 O +ATOM 269 CB PRO A 18 3.081 4.342 3.265 0.00 0.00 C +ATOM 270 CG PRO A 18 4.457 4.738 3.793 0.00 0.00 C +ATOM 271 CD PRO A 18 5.409 3.874 2.971 0.00 0.00 C +ATOM 272 HA PRO A 18 2.737 3.158 1.511 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.385 5.152 3.369 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.740 3.441 3.778 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.646 5.781 3.629 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.557 4.542 4.860 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.346 4.379 2.831 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.554 2.911 3.463 0.00 0.00 H +ATOM 279 N PRO A 19 1.774 5.216 0.253 0.00 0.00 N +ATOM 280 CA PRO A 19 1.314 6.299 -0.608 0.00 0.00 C +ATOM 281 C PRO A 19 0.874 7.500 0.242 0.00 0.00 C +ATOM 282 O PRO A 19 -0.165 7.445 0.901 0.00 0.00 O +ATOM 283 CB PRO A 19 0.174 5.693 -1.433 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.436 4.648 -0.498 0.00 0.00 C +ATOM 285 CD PRO A 19 0.761 4.170 0.330 0.00 0.00 C +ATOM 286 HA PRO A 19 2.114 6.607 -1.283 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.549 6.442 -1.694 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.591 5.191 -2.307 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.187 5.087 0.130 0.00 0.00 H +ATOM 290 2HG PRO A 19 -0.891 3.829 -1.053 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.466 4.016 1.350 0.00 0.00 H +ATOM 292 2HD PRO A 19 1.161 3.257 -0.105 0.00 0.00 H +ATOM 293 N SER A 20 1.692 8.561 0.244 0.00 0.00 N +ATOM 294 CA SER A 20 1.395 9.850 0.892 0.00 0.00 C +ATOM 295 C SER A 20 0.641 10.781 -0.057 0.00 0.00 C +ATOM 296 O SER A 20 1.191 11.035 -1.153 0.00 0.00 O +ATOM 297 CB SER A 20 2.675 10.542 1.362 0.00 0.00 C +ATOM 298 OG SER A 20 3.385 9.705 2.254 0.00 0.00 O +ATOM 299 OXT SER A 20 -0.453 11.237 0.341 0.00 0.00 O +ATOM 300 H SER A 20 2.495 8.530 -0.365 0.00 0.00 H +ATOM 301 HA SER A 20 0.748 9.687 1.754 0.00 0.00 H +ATOM 302 1HB SER A 20 3.293 10.759 0.512 0.00 0.00 H +ATOM 303 2HB SER A 20 2.412 11.474 1.867 0.00 0.00 H +ATOM 304 HG SER A 20 3.522 8.859 1.817 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 18 +ATOM 1 N ASN A 1 -4.790 8.442 0.249 0.00 0.00 N +ATOM 2 CA ASN A 1 -5.686 7.485 -0.453 0.00 0.00 C +ATOM 3 C ASN A 1 -4.849 6.300 -0.965 0.00 0.00 C +ATOM 4 O ASN A 1 -3.693 6.208 -0.570 0.00 0.00 O +ATOM 5 CB ASN A 1 -6.519 8.196 -1.544 0.00 0.00 C +ATOM 6 CG ASN A 1 -7.833 7.461 -1.812 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -7.853 6.422 -2.450 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -8.951 7.930 -1.294 0.00 0.00 N +ATOM 9 1H ASN A 1 -4.244 7.939 0.938 0.00 0.00 H +ATOM 10 2H ASN A 1 -4.142 8.858 -0.406 0.00 0.00 H +ATOM 11 3H ASN A 1 -5.325 9.168 0.704 0.00 0.00 H +ATOM 12 HA ASN A 1 -6.383 7.080 0.282 0.00 0.00 H +ATOM 13 1HB ASN A 1 -6.738 9.195 -1.220 0.00 0.00 H +ATOM 14 2HB ASN A 1 -5.944 8.259 -2.469 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -9.019 8.786 -0.768 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -9.770 7.389 -1.524 0.00 0.00 H +ATOM 17 N LEU A 2 -5.405 5.376 -1.765 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.751 4.202 -2.378 0.00 0.00 C +ATOM 19 C LEU A 2 -4.144 3.169 -1.390 0.00 0.00 C +ATOM 20 O LEU A 2 -3.662 2.112 -1.794 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.724 4.701 -3.418 0.00 0.00 C +ATOM 22 CG LEU A 2 -3.530 3.738 -4.610 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -4.310 4.230 -5.834 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -2.051 3.617 -4.978 0.00 0.00 C +ATOM 25 H LEU A 2 -6.367 5.541 -2.065 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.530 3.669 -2.924 0.00 0.00 H +ATOM 27 1HB LEU A 2 -4.059 5.647 -3.798 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.776 4.864 -2.910 0.00 0.00 H +ATOM 29 HG LEU A 2 -3.896 2.747 -4.351 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -5.363 4.348 -5.581 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -3.911 5.184 -6.179 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -4.230 3.497 -6.639 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -1.642 4.598 -5.223 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -1.504 3.192 -4.138 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -1.942 2.955 -5.838 0.00 0.00 H +ATOM 36 N TYR A 3 -4.199 3.443 -0.085 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.520 2.704 0.978 0.00 0.00 C +ATOM 38 C TYR A 3 -3.955 1.233 1.067 0.00 0.00 C +ATOM 39 O TYR A 3 -3.129 0.359 1.321 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.753 3.449 2.303 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.583 3.372 3.262 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.718 4.476 3.408 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.356 2.199 4.004 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.634 4.408 4.303 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.265 2.121 4.888 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.399 3.225 5.036 0.00 0.00 C +ATOM 47 OH TYR A 3 0.654 3.151 5.892 0.00 0.00 O +ATOM 48 H TYR A 3 -4.531 4.367 0.144 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.450 2.720 0.763 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.942 4.482 2.082 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.647 3.061 2.792 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.875 5.381 2.835 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.021 1.359 3.886 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.025 5.255 4.425 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.080 1.223 5.456 0.00 0.00 H +ATOM 56 HH TYR A 3 0.402 3.418 6.779 0.00 0.00 H +ATOM 57 N ILE A 4 -5.239 0.944 0.809 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.793 -0.418 0.803 0.00 0.00 C +ATOM 59 C ILE A 4 -5.137 -1.278 -0.294 0.00 0.00 C +ATOM 60 O ILE A 4 -4.777 -2.429 -0.051 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.337 -0.377 0.654 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.002 0.564 1.695 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.933 -1.789 0.786 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.600 1.821 1.047 0.00 0.00 C +ATOM 65 H ILE A 4 -5.855 1.722 0.628 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.561 -0.884 1.762 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.578 -0.019 -0.348 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -8.786 0.027 2.194 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.278 0.868 2.451 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.587 -2.427 -0.028 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.641 -2.235 1.738 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.023 -1.740 0.735 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.889 2.268 0.350 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.514 1.556 0.511 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -8.845 2.548 1.821 0.00 0.00 H +ATOM 76 N GLN A 5 -4.930 -0.702 -1.487 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.240 -1.358 -2.602 0.00 0.00 C +ATOM 78 C GLN A 5 -2.757 -1.594 -2.286 0.00 0.00 C +ATOM 79 O GLN A 5 -2.238 -2.664 -2.596 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.402 -0.514 -3.877 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.825 -0.583 -4.457 0.00 0.00 C +ATOM 82 CD GLN A 5 -6.299 0.780 -4.949 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -5.987 1.219 -6.043 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -7.068 1.504 -4.156 0.00 0.00 N +ATOM 85 H GLN A 5 -5.142 0.280 -1.577 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.690 -2.336 -2.774 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.176 0.508 -3.643 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.702 -0.864 -4.637 0.00 0.00 H +ATOM 89 1HG GLN A 5 -5.832 -1.272 -5.280 0.00 0.00 H +ATOM 90 2HG GLN A 5 -6.527 -0.953 -3.709 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -7.405 1.166 -3.274 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -7.384 2.362 -4.578 0.00 0.00 H +ATOM 93 N TRP A 6 -2.087 -0.635 -1.631 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.718 -0.822 -1.137 0.00 0.00 C +ATOM 95 C TRP A 6 -0.625 -1.935 -0.078 0.00 0.00 C +ATOM 96 O TRP A 6 0.234 -2.811 -0.181 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.169 0.510 -0.615 0.00 0.00 C +ATOM 98 CG TRP A 6 1.231 0.448 -0.086 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.357 0.390 -0.836 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.678 0.412 1.305 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.461 0.324 -0.009 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.102 0.345 1.317 0.00 0.00 C +ATOM 103 CE3 TRP A 6 1.032 0.434 2.562 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.852 0.322 2.500 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.773 0.390 3.759 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.179 0.343 3.732 0.00 0.00 C +ATOM 107 H TRP A 6 -2.569 0.238 -1.442 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.091 -1.137 -1.973 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.191 1.219 -1.420 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.817 0.881 0.178 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.382 0.389 -1.919 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.439 0.289 -0.304 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.045 0.494 2.594 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.931 0.270 2.447 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.262 0.416 4.711 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.741 0.324 4.655 0.00 0.00 H +ATOM 117 N LEU A 7 -1.535 -1.954 0.908 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.599 -3.028 1.905 0.00 0.00 C +ATOM 119 C LEU A 7 -1.859 -4.404 1.277 0.00 0.00 C +ATOM 120 O LEU A 7 -1.246 -5.374 1.719 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.653 -2.718 2.982 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.238 -1.612 3.971 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.451 -1.213 4.816 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.124 -2.058 4.928 0.00 0.00 C +ATOM 125 H LEU A 7 -2.199 -1.184 0.968 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.619 -3.101 2.378 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.556 -2.409 2.491 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.850 -3.627 3.553 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.894 -0.741 3.419 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.238 -0.826 4.169 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.830 -2.080 5.360 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.169 -0.442 5.533 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.484 -2.855 5.579 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.258 -2.415 4.373 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.808 -1.215 5.538 0.00 0.00 H +ATOM 136 N LYS A 8 -2.699 -4.500 0.231 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.961 -5.760 -0.490 0.00 0.00 C +ATOM 138 C LYS A 8 -1.682 -6.440 -0.992 0.00 0.00 C +ATOM 139 O LYS A 8 -1.618 -7.666 -1.015 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.959 -5.521 -1.641 0.00 0.00 C +ATOM 141 CG LYS A 8 -4.419 -6.827 -2.322 0.00 0.00 C +ATOM 142 CD LYS A 8 -3.630 -7.226 -3.585 0.00 0.00 C +ATOM 143 CE LYS A 8 -4.103 -6.440 -4.814 0.00 0.00 C +ATOM 144 NZ LYS A 8 -3.568 -7.025 -6.066 0.00 0.00 N +ATOM 145 H LYS A 8 -3.215 -3.664 -0.036 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.413 -6.457 0.217 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.821 -5.019 -1.247 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.524 -4.853 -2.384 0.00 0.00 H +ATOM 149 1HG LYS A 8 -4.327 -7.623 -1.608 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.470 -6.727 -2.593 0.00 0.00 H +ATOM 151 1HD LYS A 8 -2.588 -7.026 -3.423 0.00 0.00 H +ATOM 152 2HD LYS A 8 -3.798 -8.290 -3.759 0.00 0.00 H +ATOM 153 1HE LYS A 8 -5.175 -6.459 -4.850 0.00 0.00 H +ATOM 154 2HE LYS A 8 -3.782 -5.399 -4.713 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -2.555 -6.986 -6.067 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -3.851 -7.992 -6.145 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -3.914 -6.519 -6.870 0.00 0.00 H +ATOM 158 N ASP A 9 -0.674 -5.659 -1.382 0.00 0.00 N +ATOM 159 CA ASP A 9 0.615 -6.165 -1.853 0.00 0.00 C +ATOM 160 C ASP A 9 1.571 -6.567 -0.705 0.00 0.00 C +ATOM 161 O ASP A 9 2.686 -7.014 -0.969 0.00 0.00 O +ATOM 162 CB ASP A 9 1.231 -5.098 -2.777 0.00 0.00 C +ATOM 163 CG ASP A 9 2.189 -5.711 -3.799 0.00 0.00 C +ATOM 164 OD1 ASP A 9 1.663 -6.222 -4.813 0.00 0.00 O +ATOM 165 OD2 ASP A 9 3.416 -5.646 -3.568 0.00 0.00 O +ATOM 166 H ASP A 9 -0.796 -4.654 -1.332 0.00 0.00 H +ATOM 167 HA ASP A 9 0.438 -7.059 -2.454 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.441 -4.595 -3.301 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.736 -4.335 -2.183 0.00 0.00 H +ATOM 170 N GLY A 10 1.188 -6.375 0.570 0.00 0.00 N +ATOM 171 CA GLY A 10 2.022 -6.675 1.745 0.00 0.00 C +ATOM 172 C GLY A 10 2.601 -5.455 2.475 0.00 0.00 C +ATOM 173 O GLY A 10 3.441 -5.624 3.363 0.00 0.00 O +ATOM 174 H GLY A 10 0.253 -6.015 0.741 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.412 -7.227 2.460 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.853 -7.319 1.458 0.00 0.00 H +ATOM 177 N GLY A 11 2.171 -4.233 2.128 0.00 0.00 N +ATOM 178 CA GLY A 11 2.595 -2.981 2.757 0.00 0.00 C +ATOM 179 C GLY A 11 4.126 -2.821 2.820 0.00 0.00 C +ATOM 180 O GLY A 11 4.764 -2.728 1.772 0.00 0.00 O +ATOM 181 H GLY A 11 1.579 -4.166 1.309 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.194 -2.157 2.171 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.155 -2.927 3.750 0.00 0.00 H +ATOM 184 N PRO A 12 4.762 -2.798 4.014 0.00 0.00 N +ATOM 185 CA PRO A 12 6.222 -2.711 4.128 0.00 0.00 C +ATOM 186 C PRO A 12 6.985 -3.820 3.384 0.00 0.00 C +ATOM 187 O PRO A 12 8.141 -3.624 3.019 0.00 0.00 O +ATOM 188 CB PRO A 12 6.536 -2.771 5.628 0.00 0.00 C +ATOM 189 CG PRO A 12 5.232 -2.347 6.300 0.00 0.00 C +ATOM 190 CD PRO A 12 4.159 -2.854 5.339 0.00 0.00 C +ATOM 191 HA PRO A 12 6.541 -1.745 3.735 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.809 -3.767 5.920 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.357 -2.104 5.890 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.131 -2.805 7.265 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.189 -1.259 6.357 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.884 -3.862 5.583 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.274 -2.223 5.414 0.00 0.00 H +ATOM 198 N SER A 13 6.349 -4.977 3.147 0.00 0.00 N +ATOM 199 CA SER A 13 6.954 -6.124 2.463 0.00 0.00 C +ATOM 200 C SER A 13 6.833 -6.062 0.928 0.00 0.00 C +ATOM 201 O SER A 13 7.261 -6.986 0.242 0.00 0.00 O +ATOM 202 CB SER A 13 6.368 -7.420 3.048 0.00 0.00 C +ATOM 203 OG SER A 13 7.404 -8.335 3.350 0.00 0.00 O +ATOM 204 H SER A 13 5.372 -5.058 3.425 0.00 0.00 H +ATOM 205 HA SER A 13 8.023 -6.116 2.682 0.00 0.00 H +ATOM 206 1HB SER A 13 5.826 -7.190 3.945 0.00 0.00 H +ATOM 207 2HB SER A 13 5.665 -7.873 2.347 0.00 0.00 H +ATOM 208 HG SER A 13 7.993 -7.938 3.997 0.00 0.00 H +ATOM 209 N SER A 14 6.285 -4.971 0.375 0.00 0.00 N +ATOM 210 CA SER A 14 5.996 -4.784 -1.057 0.00 0.00 C +ATOM 211 C SER A 14 7.108 -4.082 -1.850 0.00 0.00 C +ATOM 212 O SER A 14 6.920 -3.757 -3.019 0.00 0.00 O +ATOM 213 CB SER A 14 4.711 -3.968 -1.193 0.00 0.00 C +ATOM 214 OG SER A 14 3.682 -4.612 -0.483 0.00 0.00 O +ATOM 215 H SER A 14 5.894 -4.268 0.998 0.00 0.00 H +ATOM 216 HA SER A 14 5.825 -5.757 -1.521 0.00 0.00 H +ATOM 217 1HB SER A 14 4.865 -2.985 -0.791 0.00 0.00 H +ATOM 218 2HB SER A 14 4.431 -3.871 -2.241 0.00 0.00 H +ATOM 219 HG SER A 14 3.520 -5.494 -0.884 0.00 0.00 H +ATOM 220 N GLY A 15 8.256 -3.783 -1.226 0.00 0.00 N +ATOM 221 CA GLY A 15 9.384 -3.115 -1.892 0.00 0.00 C +ATOM 222 C GLY A 15 9.136 -1.644 -2.261 0.00 0.00 C +ATOM 223 O GLY A 15 9.906 -1.080 -3.037 0.00 0.00 O +ATOM 224 H GLY A 15 8.354 -4.097 -0.270 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.260 -3.161 -1.246 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.616 -3.654 -2.812 0.00 0.00 H +ATOM 227 N ARG A 16 8.071 -1.022 -1.733 0.00 0.00 N +ATOM 228 CA ARG A 16 7.620 0.333 -2.073 0.00 0.00 C +ATOM 229 C ARG A 16 7.039 1.042 -0.836 0.00 0.00 C +ATOM 230 O ARG A 16 6.265 0.407 -0.118 0.00 0.00 O +ATOM 231 CB ARG A 16 6.558 0.205 -3.182 0.00 0.00 C +ATOM 232 CG ARG A 16 6.146 1.562 -3.766 0.00 0.00 C +ATOM 233 CD ARG A 16 5.085 1.404 -4.861 0.00 0.00 C +ATOM 234 NE ARG A 16 5.279 2.408 -5.922 0.00 0.00 N +ATOM 235 CZ ARG A 16 4.427 2.749 -6.879 0.00 0.00 C +ATOM 236 NH1 ARG A 16 3.214 2.253 -6.941 0.00 0.00 N +ATOM 237 NH2 ARG A 16 4.794 3.604 -7.805 0.00 0.00 N +ATOM 238 H ARG A 16 7.498 -1.558 -1.093 0.00 0.00 H +ATOM 239 HA ARG A 16 8.474 0.889 -2.457 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.958 -0.402 -3.972 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.678 -0.308 -2.787 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.747 2.173 -2.980 0.00 0.00 H +ATOM 243 2HG ARG A 16 7.035 2.033 -4.183 0.00 0.00 H +ATOM 244 1HD ARG A 16 5.162 0.422 -5.287 0.00 0.00 H +ATOM 245 2HD ARG A 16 4.099 1.511 -4.406 0.00 0.00 H +ATOM 246 HE ARG A 16 6.183 2.845 -5.952 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 2.943 1.589 -6.236 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 2.578 2.515 -7.670 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 5.722 3.990 -7.801 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 4.153 3.860 -8.532 0.00 0.00 H +ATOM 251 N PRO A 17 7.339 2.336 -0.597 0.00 0.00 N +ATOM 252 CA PRO A 17 6.761 3.096 0.517 0.00 0.00 C +ATOM 253 C PRO A 17 5.236 3.291 0.376 0.00 0.00 C +ATOM 254 O PRO A 17 4.700 3.157 -0.728 0.00 0.00 O +ATOM 255 CB PRO A 17 7.502 4.441 0.515 0.00 0.00 C +ATOM 256 CG PRO A 17 7.925 4.615 -0.941 0.00 0.00 C +ATOM 257 CD PRO A 17 8.240 3.185 -1.367 0.00 0.00 C +ATOM 258 HA PRO A 17 6.966 2.571 1.450 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.852 5.237 0.823 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.390 4.367 1.144 0.00 0.00 H +ATOM 261 1HG PRO A 17 7.129 5.028 -1.529 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.791 5.270 -1.039 0.00 0.00 H +ATOM 263 1HD PRO A 17 8.064 3.060 -2.418 0.00 0.00 H +ATOM 264 2HD PRO A 17 9.272 2.943 -1.108 0.00 0.00 H +ATOM 265 N PRO A 18 4.530 3.634 1.472 0.00 0.00 N +ATOM 266 CA PRO A 18 3.086 3.848 1.449 0.00 0.00 C +ATOM 267 C PRO A 18 2.698 5.104 0.650 0.00 0.00 C +ATOM 268 O PRO A 18 3.420 6.101 0.687 0.00 0.00 O +ATOM 269 CB PRO A 18 2.662 3.983 2.913 0.00 0.00 C +ATOM 270 CG PRO A 18 3.925 4.461 3.623 0.00 0.00 C +ATOM 271 CD PRO A 18 5.046 3.799 2.825 0.00 0.00 C +ATOM 272 HA PRO A 18 2.610 2.974 1.015 0.00 0.00 H +ATOM 273 1HB PRO A 18 1.872 4.701 3.016 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.373 3.010 3.303 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.006 5.530 3.586 0.00 0.00 H +ATOM 276 2HG PRO A 18 3.940 4.157 4.670 0.00 0.00 H +ATOM 277 1HD PRO A 18 5.918 4.424 2.818 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.270 2.821 3.248 0.00 0.00 H +ATOM 279 N PRO A 19 1.537 5.098 -0.033 0.00 0.00 N +ATOM 280 CA PRO A 19 1.010 6.280 -0.696 0.00 0.00 C +ATOM 281 C PRO A 19 0.436 7.257 0.342 0.00 0.00 C +ATOM 282 O PRO A 19 -0.227 6.870 1.309 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.043 5.743 -1.671 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.579 4.494 -0.969 0.00 0.00 C +ATOM 285 CD PRO A 19 0.631 3.970 -0.196 0.00 0.00 C +ATOM 286 HA PRO A 19 1.802 6.778 -1.258 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.825 6.462 -1.825 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.453 5.447 -2.598 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.381 4.744 -0.302 0.00 0.00 H +ATOM 290 2HG PRO A 19 -0.944 3.756 -1.684 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.326 3.598 0.763 0.00 0.00 H +ATOM 292 2HD PRO A 19 1.130 3.194 -0.777 0.00 0.00 H +ATOM 293 N SER A 20 0.706 8.552 0.169 0.00 0.00 N +ATOM 294 CA SER A 20 0.162 9.640 0.988 0.00 0.00 C +ATOM 295 C SER A 20 -0.066 10.872 0.126 0.00 0.00 C +ATOM 296 O SER A 20 0.918 11.303 -0.513 0.00 0.00 O +ATOM 297 CB SER A 20 1.092 9.931 2.166 0.00 0.00 C +ATOM 298 OG SER A 20 1.001 8.805 3.014 0.00 0.00 O +ATOM 299 OXT SER A 20 -1.239 11.304 0.086 0.00 0.00 O +ATOM 300 H SER A 20 1.318 8.846 -0.582 0.00 0.00 H +ATOM 301 HA SER A 20 -0.816 9.367 1.381 0.00 0.00 H +ATOM 302 1HB SER A 20 2.100 10.060 1.823 0.00 0.00 H +ATOM 303 2HB SER A 20 0.767 10.828 2.696 0.00 0.00 H +ATOM 304 HG SER A 20 0.609 8.093 2.479 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 19 +ATOM 1 N ASN A 1 -4.711 8.428 -0.250 0.00 0.00 N +ATOM 2 CA ASN A 1 -5.482 7.459 -1.069 0.00 0.00 C +ATOM 3 C ASN A 1 -4.637 6.216 -1.384 0.00 0.00 C +ATOM 4 O ASN A 1 -3.508 6.151 -0.914 0.00 0.00 O +ATOM 5 CB ASN A 1 -6.058 8.123 -2.332 0.00 0.00 C +ATOM 6 CG ASN A 1 -7.308 7.368 -2.763 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -8.229 7.219 -1.982 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -7.347 6.788 -3.948 0.00 0.00 N +ATOM 9 1H ASN A 1 -4.276 7.945 0.525 0.00 0.00 H +ATOM 10 2H ASN A 1 -3.969 8.859 -0.792 0.00 0.00 H +ATOM 11 3H ASN A 1 -5.313 9.159 0.105 0.00 0.00 H +ATOM 12 HA ASN A 1 -6.326 7.121 -0.463 0.00 0.00 H +ATOM 13 1HB ASN A 1 -6.310 9.144 -2.119 0.00 0.00 H +ATOM 14 2HB ASN A 1 -5.314 8.139 -3.131 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -6.635 6.892 -4.653 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -8.230 6.344 -4.151 0.00 0.00 H +ATOM 17 N LEU A 2 -5.165 5.225 -2.127 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.498 3.973 -2.561 0.00 0.00 C +ATOM 19 C LEU A 2 -3.959 3.039 -1.451 0.00 0.00 C +ATOM 20 O LEU A 2 -3.474 1.944 -1.745 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.435 4.298 -3.639 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.002 4.275 -5.079 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -3.796 5.613 -5.794 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -3.342 3.164 -5.900 0.00 0.00 C +ATOM 25 H LEU A 2 -6.111 5.349 -2.465 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.264 3.362 -3.041 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.039 5.276 -3.444 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.623 3.573 -3.570 0.00 0.00 H +ATOM 29 HG LEU A 2 -5.074 4.082 -5.054 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -4.302 6.407 -5.250 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -2.731 5.843 -5.862 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -4.209 5.556 -6.802 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -2.271 3.350 -5.990 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -3.499 2.202 -5.413 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -3.782 3.126 -6.897 0.00 0.00 H +ATOM 36 N TYR A 3 -4.101 3.418 -0.179 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.547 2.721 0.982 0.00 0.00 C +ATOM 38 C TYR A 3 -4.035 1.268 1.120 0.00 0.00 C +ATOM 39 O TYR A 3 -3.246 0.381 1.446 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.866 3.547 2.234 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.864 3.337 3.348 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.722 4.158 3.414 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -3.059 2.315 4.297 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.764 3.952 4.424 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -2.106 2.111 5.311 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.953 2.921 5.370 0.00 0.00 C +ATOM 47 OH TYR A 3 -0.015 2.685 6.326 0.00 0.00 O +ATOM 48 H TYR A 3 -4.435 4.356 -0.036 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.464 2.693 0.862 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.869 4.586 1.967 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.870 3.311 2.589 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.570 4.949 2.689 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.934 1.680 4.247 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.103 4.591 4.475 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -2.233 1.337 6.051 0.00 0.00 H +ATOM 56 HH TYR A 3 0.804 3.144 6.139 0.00 0.00 H +ATOM 57 N ILE A 4 -5.316 1.007 0.820 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.898 -0.342 0.812 0.00 0.00 C +ATOM 59 C ILE A 4 -5.161 -1.235 -0.200 0.00 0.00 C +ATOM 60 O ILE A 4 -4.707 -2.324 0.147 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.424 -0.311 0.536 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.202 0.658 1.464 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -8.008 -1.726 0.703 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.481 2.022 0.816 0.00 0.00 C +ATOM 65 H ILE A 4 -5.901 1.792 0.575 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.743 -0.778 1.800 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.593 -0.010 -0.501 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -9.140 0.204 1.722 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.659 0.801 2.399 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.552 -2.414 -0.005 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.831 -2.089 1.719 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.082 -1.713 0.513 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.555 2.566 0.645 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.003 1.881 -0.131 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.118 2.609 1.477 0.00 0.00 H +ATOM 76 N GLN A 5 -5.005 -0.767 -1.445 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.266 -1.471 -2.496 0.00 0.00 C +ATOM 78 C GLN A 5 -2.794 -1.703 -2.131 0.00 0.00 C +ATOM 79 O GLN A 5 -2.290 -2.798 -2.375 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.404 -0.714 -3.831 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.577 -1.242 -4.674 0.00 0.00 C +ATOM 82 CD GLN A 5 -5.172 -2.342 -5.657 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -5.444 -2.266 -6.841 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -4.511 -3.407 -5.235 0.00 0.00 N +ATOM 85 H GLN A 5 -5.339 0.164 -1.640 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.705 -2.459 -2.606 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.567 0.326 -3.624 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.485 -0.802 -4.412 0.00 0.00 H +ATOM 89 1HG GLN A 5 -6.322 -1.636 -4.010 0.00 0.00 H +ATOM 90 2HG GLN A 5 -5.980 -0.410 -5.253 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -4.079 -3.463 -4.327 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -4.196 -3.952 -6.023 0.00 0.00 H +ATOM 93 N TRP A 6 -2.131 -0.715 -1.517 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.771 -0.866 -0.989 0.00 0.00 C +ATOM 95 C TRP A 6 -0.676 -1.954 0.096 0.00 0.00 C +ATOM 96 O TRP A 6 0.217 -2.804 0.034 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.278 0.492 -0.481 0.00 0.00 C +ATOM 98 CG TRP A 6 1.076 0.483 0.156 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.258 0.449 -0.500 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.409 0.516 1.577 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.295 0.438 0.415 0.00 0.00 N +ATOM 102 CE2 TRP A 6 2.830 0.499 1.706 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.660 0.554 2.771 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.479 0.537 2.947 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.299 0.565 4.026 0.00 0.00 C +ATOM 106 CH2 TRP A 6 2.703 0.571 4.116 0.00 0.00 C +ATOM 107 H TRP A 6 -2.609 0.176 -1.403 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.117 -1.181 -1.802 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.248 1.167 -1.315 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.989 0.883 0.245 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.367 0.437 -1.575 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.290 0.412 0.180 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.419 0.574 2.716 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.558 0.526 2.988 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 0.705 0.572 4.929 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.181 0.592 5.084 0.00 0.00 H +ATOM 117 N LEU A 7 -1.612 -1.982 1.056 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.688 -3.061 2.044 0.00 0.00 C +ATOM 119 C LEU A 7 -1.950 -4.430 1.398 0.00 0.00 C +ATOM 120 O LEU A 7 -1.263 -5.384 1.758 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.739 -2.752 3.125 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.322 -1.677 4.150 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.497 -1.435 5.104 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.106 -2.095 4.988 0.00 0.00 C +ATOM 125 H LEU A 7 -2.302 -1.233 1.088 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.712 -3.148 2.521 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.632 -2.416 2.635 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.947 -3.672 3.673 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.094 -0.746 3.637 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.353 -1.060 4.542 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.770 -2.364 5.605 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.222 -0.700 5.856 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.285 -3.061 5.457 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.217 -2.154 4.362 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.919 -1.351 5.762 0.00 0.00 H +ATOM 136 N LYS A 8 -2.879 -4.534 0.430 0.00 0.00 N +ATOM 137 CA LYS A 8 -3.176 -5.792 -0.293 0.00 0.00 C +ATOM 138 C LYS A 8 -1.940 -6.427 -0.932 0.00 0.00 C +ATOM 139 O LYS A 8 -1.861 -7.649 -0.988 0.00 0.00 O +ATOM 140 CB LYS A 8 -4.234 -5.580 -1.389 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.650 -5.363 -0.841 0.00 0.00 C +ATOM 142 CD LYS A 8 -6.641 -4.855 -1.906 0.00 0.00 C +ATOM 143 CE LYS A 8 -7.271 -5.959 -2.767 0.00 0.00 C +ATOM 144 NZ LYS A 8 -6.386 -6.423 -3.863 0.00 0.00 N +ATOM 145 H LYS A 8 -3.427 -3.700 0.224 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.550 -6.525 0.424 0.00 0.00 H +ATOM 147 1HB LYS A 8 -3.957 -4.718 -1.966 0.00 0.00 H +ATOM 148 2HB LYS A 8 -4.252 -6.467 -2.023 0.00 0.00 H +ATOM 149 1HG LYS A 8 -6.013 -6.296 -0.455 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.609 -4.626 -0.042 0.00 0.00 H +ATOM 151 1HD LYS A 8 -7.431 -4.329 -1.405 0.00 0.00 H +ATOM 152 2HD LYS A 8 -6.171 -4.105 -2.541 0.00 0.00 H +ATOM 153 1HE LYS A 8 -7.499 -6.796 -2.135 0.00 0.00 H +ATOM 154 2HE LYS A 8 -8.193 -5.560 -3.199 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -6.162 -5.656 -4.484 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -5.528 -6.807 -3.488 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -6.850 -7.145 -4.401 0.00 0.00 H +ATOM 158 N ASP A 9 -1.006 -5.612 -1.428 0.00 0.00 N +ATOM 159 CA ASP A 9 0.249 -6.089 -2.012 0.00 0.00 C +ATOM 160 C ASP A 9 1.195 -6.700 -0.957 0.00 0.00 C +ATOM 161 O ASP A 9 1.906 -7.655 -1.257 0.00 0.00 O +ATOM 162 CB ASP A 9 0.908 -4.913 -2.751 0.00 0.00 C +ATOM 163 CG ASP A 9 1.926 -5.376 -3.792 0.00 0.00 C +ATOM 164 OD1 ASP A 9 3.079 -5.637 -3.380 0.00 0.00 O +ATOM 165 OD2 ASP A 9 1.557 -5.417 -4.986 0.00 0.00 O +ATOM 166 H ASP A 9 -1.181 -4.614 -1.403 0.00 0.00 H +ATOM 167 HA ASP A 9 0.021 -6.868 -2.743 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.144 -4.345 -3.245 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.399 -4.255 -2.030 0.00 0.00 H +ATOM 170 N GLY A 10 1.167 -6.180 0.281 0.00 0.00 N +ATOM 171 CA GLY A 10 2.093 -6.534 1.364 0.00 0.00 C +ATOM 172 C GLY A 10 2.641 -5.339 2.162 0.00 0.00 C +ATOM 173 O GLY A 10 3.484 -5.529 3.044 0.00 0.00 O +ATOM 174 H GLY A 10 0.409 -5.539 0.486 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.576 -7.194 2.060 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.946 -7.076 0.955 0.00 0.00 H +ATOM 177 N GLY A 11 2.182 -4.110 1.882 0.00 0.00 N +ATOM 178 CA GLY A 11 2.599 -2.906 2.599 0.00 0.00 C +ATOM 179 C GLY A 11 4.124 -2.698 2.547 0.00 0.00 C +ATOM 180 O GLY A 11 4.696 -2.700 1.453 0.00 0.00 O +ATOM 181 H GLY A 11 1.532 -3.983 1.113 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.116 -2.047 2.140 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.249 -2.984 3.627 0.00 0.00 H +ATOM 184 N PRO A 12 4.822 -2.540 3.693 0.00 0.00 N +ATOM 185 CA PRO A 12 6.282 -2.419 3.719 0.00 0.00 C +ATOM 186 C PRO A 12 7.024 -3.621 3.110 0.00 0.00 C +ATOM 187 O PRO A 12 8.145 -3.463 2.631 0.00 0.00 O +ATOM 188 CB PRO A 12 6.668 -2.252 5.194 0.00 0.00 C +ATOM 189 CG PRO A 12 5.381 -1.788 5.872 0.00 0.00 C +ATOM 190 CD PRO A 12 4.292 -2.472 5.049 0.00 0.00 C +ATOM 191 HA PRO A 12 6.564 -1.518 3.171 0.00 0.00 H +ATOM 192 1HB PRO A 12 7.000 -3.185 5.608 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.469 -1.522 5.318 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.348 -2.107 6.896 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.287 -0.705 5.777 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.098 -3.457 5.427 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.371 -1.895 5.104 0.00 0.00 H +ATOM 198 N SER A 13 6.411 -4.816 3.098 0.00 0.00 N +ATOM 199 CA SER A 13 7.038 -6.057 2.614 0.00 0.00 C +ATOM 200 C SER A 13 7.028 -6.197 1.080 0.00 0.00 C +ATOM 201 O SER A 13 7.416 -7.241 0.562 0.00 0.00 O +ATOM 202 CB SER A 13 6.390 -7.277 3.283 0.00 0.00 C +ATOM 203 OG SER A 13 6.567 -7.211 4.686 0.00 0.00 O +ATOM 204 H SER A 13 5.434 -4.862 3.375 0.00 0.00 H +ATOM 205 HA SER A 13 8.085 -6.051 2.913 0.00 0.00 H +ATOM 206 1HB SER A 13 5.341 -7.291 3.057 0.00 0.00 H +ATOM 207 2HB SER A 13 6.867 -8.188 2.919 0.00 0.00 H +ATOM 208 HG SER A 13 6.098 -6.440 5.015 0.00 0.00 H +ATOM 209 N SER A 14 6.620 -5.147 0.358 0.00 0.00 N +ATOM 210 CA SER A 14 6.465 -5.116 -1.104 0.00 0.00 C +ATOM 211 C SER A 14 7.520 -4.277 -1.839 0.00 0.00 C +ATOM 212 O SER A 14 7.383 -4.035 -3.039 0.00 0.00 O +ATOM 213 CB SER A 14 5.072 -4.582 -1.431 0.00 0.00 C +ATOM 214 OG SER A 14 4.112 -5.580 -1.231 0.00 0.00 O +ATOM 215 H SER A 14 6.276 -4.349 0.876 0.00 0.00 H +ATOM 216 HA SER A 14 6.531 -6.130 -1.502 0.00 0.00 H +ATOM 217 1HB SER A 14 4.854 -3.747 -0.793 0.00 0.00 H +ATOM 218 2HB SER A 14 5.022 -4.287 -2.477 0.00 0.00 H +ATOM 219 HG SER A 14 3.651 -5.690 -2.148 0.00 0.00 H +ATOM 220 N GLY A 15 8.549 -3.780 -1.139 0.00 0.00 N +ATOM 221 CA GLY A 15 9.587 -2.933 -1.741 0.00 0.00 C +ATOM 222 C GLY A 15 9.096 -1.536 -2.151 0.00 0.00 C +ATOM 223 O GLY A 15 9.726 -0.894 -2.987 0.00 0.00 O +ATOM 224 H GLY A 15 8.618 -4.033 -0.161 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.410 -2.813 -1.039 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.975 -3.426 -2.634 0.00 0.00 H +ATOM 227 N ARG A 16 7.969 -1.073 -1.587 0.00 0.00 N +ATOM 228 CA ARG A 16 7.285 0.177 -1.944 0.00 0.00 C +ATOM 229 C ARG A 16 6.807 0.935 -0.691 0.00 0.00 C +ATOM 230 O ARG A 16 6.125 0.336 0.145 0.00 0.00 O +ATOM 231 CB ARG A 16 6.131 -0.110 -2.930 0.00 0.00 C +ATOM 232 CG ARG A 16 5.136 -1.187 -2.454 0.00 0.00 C +ATOM 233 CD ARG A 16 3.995 -1.438 -3.443 0.00 0.00 C +ATOM 234 NE ARG A 16 4.473 -2.075 -4.685 0.00 0.00 N +ATOM 235 CZ ARG A 16 4.016 -1.881 -5.916 0.00 0.00 C +ATOM 236 NH1 ARG A 16 3.041 -1.038 -6.174 0.00 0.00 N +ATOM 237 NH2 ARG A 16 4.543 -2.530 -6.926 0.00 0.00 N +ATOM 238 H ARG A 16 7.539 -1.660 -0.885 0.00 0.00 H +ATOM 239 HA ARG A 16 8.004 0.797 -2.475 0.00 0.00 H +ATOM 240 1HB ARG A 16 5.588 0.802 -3.085 0.00 0.00 H +ATOM 241 2HB ARG A 16 6.569 -0.435 -3.874 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.671 -2.106 -2.312 0.00 0.00 H +ATOM 243 2HG ARG A 16 4.696 -0.891 -1.507 0.00 0.00 H +ATOM 244 1HD ARG A 16 3.270 -2.080 -2.981 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.510 -0.485 -3.654 0.00 0.00 H +ATOM 246 HE ARG A 16 5.199 -2.769 -4.574 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 2.612 -0.568 -5.400 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 2.697 -0.911 -7.106 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 5.261 -3.213 -6.759 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 4.184 -2.398 -7.852 0.00 0.00 H +ATOM 251 N PRO A 17 7.131 2.235 -0.537 0.00 0.00 N +ATOM 252 CA PRO A 17 6.706 3.032 0.616 0.00 0.00 C +ATOM 253 C PRO A 17 5.183 3.290 0.607 0.00 0.00 C +ATOM 254 O PRO A 17 4.540 3.099 -0.429 0.00 0.00 O +ATOM 255 CB PRO A 17 7.514 4.332 0.509 0.00 0.00 C +ATOM 256 CG PRO A 17 7.726 4.499 -0.992 0.00 0.00 C +ATOM 257 CD PRO A 17 7.879 3.059 -1.478 0.00 0.00 C +ATOM 258 HA PRO A 17 6.972 2.511 1.537 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.963 5.160 0.913 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.479 4.197 1.000 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.880 4.973 -1.451 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.611 5.095 -1.213 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.476 2.955 -2.467 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.931 2.771 -1.454 0.00 0.00 H +ATOM 265 N PRO A 18 4.594 3.738 1.736 0.00 0.00 N +ATOM 266 CA PRO A 18 3.165 4.041 1.816 0.00 0.00 C +ATOM 267 C PRO A 18 2.783 5.192 0.871 0.00 0.00 C +ATOM 268 O PRO A 18 3.492 6.199 0.824 0.00 0.00 O +ATOM 269 CB PRO A 18 2.894 4.397 3.281 0.00 0.00 C +ATOM 270 CG PRO A 18 4.254 4.847 3.808 0.00 0.00 C +ATOM 271 CD PRO A 18 5.233 3.978 3.023 0.00 0.00 C +ATOM 272 HA PRO A 18 2.603 3.146 1.565 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.175 5.190 3.354 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.571 3.506 3.818 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.419 5.889 3.610 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.347 4.691 4.883 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.166 4.491 2.889 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.375 3.027 3.537 0.00 0.00 H +ATOM 279 N PRO A 19 1.669 5.075 0.121 0.00 0.00 N +ATOM 280 CA PRO A 19 1.193 6.145 -0.742 0.00 0.00 C +ATOM 281 C PRO A 19 0.412 7.189 0.066 0.00 0.00 C +ATOM 282 O PRO A 19 -0.366 6.839 0.959 0.00 0.00 O +ATOM 283 CB PRO A 19 0.286 5.445 -1.758 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.334 4.311 -0.945 0.00 0.00 C +ATOM 285 CD PRO A 19 0.787 3.922 0.021 0.00 0.00 C +ATOM 286 HA PRO A 19 2.027 6.623 -1.257 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.469 6.113 -2.125 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.899 5.024 -2.558 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.202 4.649 -0.412 0.00 0.00 H +ATOM 290 2HG PRO A 19 -0.632 3.479 -1.581 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.379 3.683 0.984 0.00 0.00 H +ATOM 292 2HD PRO A 19 1.349 3.085 -0.391 0.00 0.00 H +ATOM 293 N SER A 20 0.545 8.452 -0.361 0.00 0.00 N +ATOM 294 CA SER A 20 -0.267 9.613 0.032 0.00 0.00 C +ATOM 295 C SER A 20 0.099 10.270 1.361 0.00 0.00 C +ATOM 296 O SER A 20 1.001 9.777 2.071 0.00 0.00 O +ATOM 297 CB SER A 20 -1.745 9.233 0.059 0.00 0.00 C +ATOM 298 OG SER A 20 -2.498 10.392 -0.203 0.00 0.00 O +ATOM 299 OXT SER A 20 -0.596 11.284 1.612 0.00 0.00 O +ATOM 300 H SER A 20 1.265 8.618 -1.047 0.00 0.00 H +ATOM 301 HA SER A 20 -0.121 10.385 -0.723 0.00 0.00 H +ATOM 302 1HB SER A 20 -1.944 8.492 -0.691 0.00 0.00 H +ATOM 303 2HB SER A 20 -1.994 8.859 1.055 0.00 0.00 H +ATOM 304 HG SER A 20 -2.028 11.083 0.314 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 20 +ATOM 1 N ASN A 1 -8.559 6.374 -1.226 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.539 6.170 -0.168 0.00 0.00 C +ATOM 3 C ASN A 1 -6.191 5.649 -0.655 0.00 0.00 C +ATOM 4 O ASN A 1 -5.194 6.053 -0.072 0.00 0.00 O +ATOM 5 CB ASN A 1 -8.062 5.285 0.966 0.00 0.00 C +ATOM 6 CG ASN A 1 -8.992 6.102 1.840 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -10.159 6.243 1.517 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -8.488 6.730 2.886 0.00 0.00 N +ATOM 9 1H ASN A 1 -8.207 6.992 -1.945 0.00 0.00 H +ATOM 10 2H ASN A 1 -8.827 5.491 -1.639 0.00 0.00 H +ATOM 11 3H ASN A 1 -9.389 6.786 -0.814 0.00 0.00 H +ATOM 12 HA ASN A 1 -7.316 7.145 0.269 0.00 0.00 H +ATOM 13 1HB ASN A 1 -8.596 4.450 0.554 0.00 0.00 H +ATOM 14 2HB ASN A 1 -7.238 4.906 1.572 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -7.518 6.672 3.157 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -9.151 7.262 3.426 0.00 0.00 H +ATOM 17 N LEU A 2 -6.126 4.735 -1.642 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.891 4.125 -2.180 0.00 0.00 C +ATOM 19 C LEU A 2 -4.153 3.176 -1.204 0.00 0.00 C +ATOM 20 O LEU A 2 -3.597 2.164 -1.636 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.962 5.228 -2.759 0.00 0.00 C +ATOM 22 CG LEU A 2 -3.563 5.018 -4.237 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -3.974 6.221 -5.092 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -2.055 4.808 -4.389 0.00 0.00 C +ATOM 25 H LEU A 2 -6.972 4.387 -2.062 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.209 3.487 -3.002 0.00 0.00 H +ATOM 27 1HB LEU A 2 -4.470 6.170 -2.679 0.00 0.00 H +ATOM 28 2HB LEU A 2 -3.068 5.296 -2.140 0.00 0.00 H +ATOM 29 HG LEU A 2 -4.066 4.139 -4.638 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -5.024 6.461 -4.923 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -3.363 7.091 -4.843 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -3.839 5.983 -6.147 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -1.524 5.712 -4.089 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -1.743 3.967 -3.772 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -1.820 4.596 -5.432 0.00 0.00 H +ATOM 36 N TYR A 3 -4.202 3.452 0.106 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.575 2.669 1.174 0.00 0.00 C +ATOM 38 C TYR A 3 -4.020 1.200 1.203 0.00 0.00 C +ATOM 39 O TYR A 3 -3.195 0.322 1.447 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.843 3.340 2.530 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.673 3.212 3.480 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.689 4.217 3.496 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.543 2.088 4.320 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.574 4.112 4.346 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.427 1.974 5.172 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.438 2.983 5.184 0.00 0.00 C +ATOM 47 OH TYR A 3 0.646 2.858 5.993 0.00 0.00 O +ATOM 48 H TYR A 3 -4.568 4.369 0.345 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.498 2.677 1.000 0.00 0.00 H +ATOM 50 1HB TYR A 3 -4.041 4.382 2.366 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.737 2.911 2.988 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.794 5.082 2.856 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.296 1.314 4.305 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.166 4.899 4.359 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.307 1.120 5.821 0.00 0.00 H +ATOM 56 HH TYR A 3 1.278 3.565 5.851 0.00 0.00 H +ATOM 57 N ILE A 4 -5.303 0.928 0.911 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.843 -0.436 0.816 0.00 0.00 C +ATOM 59 C ILE A 4 -5.054 -1.237 -0.220 0.00 0.00 C +ATOM 60 O ILE A 4 -4.584 -2.327 0.084 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.357 -0.449 0.483 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.184 0.429 1.452 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.909 -1.886 0.515 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.655 1.719 0.779 0.00 0.00 C +ATOM 65 H ILE A 4 -5.915 1.709 0.742 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.704 -0.925 1.782 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.493 -0.077 -0.536 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -9.042 -0.126 1.779 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.595 0.676 2.336 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.390 -2.519 -0.204 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.795 -2.311 1.514 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -8.968 -1.881 0.251 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.807 2.246 0.343 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.375 1.482 -0.007 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.141 2.352 1.521 0.00 0.00 H +ATOM 76 N GLN A 5 -4.882 -0.682 -1.427 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.187 -1.318 -2.543 0.00 0.00 C +ATOM 78 C GLN A 5 -2.715 -1.599 -2.195 0.00 0.00 C +ATOM 79 O GLN A 5 -2.236 -2.714 -2.401 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.359 -0.428 -3.793 0.00 0.00 C +ATOM 81 CG GLN A 5 -4.481 -1.221 -5.109 0.00 0.00 C +ATOM 82 CD GLN A 5 -3.302 -1.006 -6.054 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -2.144 -1.029 -5.666 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -3.557 -0.777 -7.329 0.00 0.00 N +ATOM 85 H GLN A 5 -5.224 0.258 -1.562 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.671 -2.279 -2.721 0.00 0.00 H +ATOM 87 1HB GLN A 5 -5.247 0.161 -3.669 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.541 0.293 -3.855 0.00 0.00 H +ATOM 89 1HG GLN A 5 -4.542 -2.266 -4.873 0.00 0.00 H +ATOM 90 2HG GLN A 5 -5.394 -0.897 -5.613 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -4.491 -0.741 -7.700 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -2.737 -0.694 -7.906 0.00 0.00 H +ATOM 93 N TRP A 6 -2.029 -0.624 -1.578 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.665 -0.788 -1.058 0.00 0.00 C +ATOM 95 C TRP A 6 -0.556 -1.893 0.011 0.00 0.00 C +ATOM 96 O TRP A 6 0.331 -2.745 -0.077 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.159 0.559 -0.523 0.00 0.00 C +ATOM 98 CG TRP A 6 1.225 0.523 0.051 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.372 0.435 -0.663 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.630 0.513 1.454 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.451 0.386 0.196 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.054 0.444 1.511 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.945 0.537 2.688 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.767 0.433 2.717 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.648 0.497 3.907 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.054 0.465 3.925 0.00 0.00 C +ATOM 107 H TRP A 6 -2.509 0.259 -1.436 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.018 -1.090 -1.882 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.168 1.265 -1.331 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.840 0.912 0.252 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.432 0.386 -1.739 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.433 0.309 -0.087 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.135 0.584 2.691 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.847 0.386 2.702 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.107 0.502 4.843 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.581 0.457 4.869 0.00 0.00 H +ATOM 117 N LEU A 7 -1.463 -1.916 0.999 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.525 -3.000 1.984 0.00 0.00 C +ATOM 119 C LEU A 7 -1.822 -4.357 1.333 0.00 0.00 C +ATOM 120 O LEU A 7 -1.178 -5.338 1.700 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.557 -2.691 3.086 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.097 -1.666 4.139 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.252 -1.407 5.113 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -0.893 -2.152 4.958 0.00 0.00 C +ATOM 125 H LEU A 7 -2.157 -1.171 1.046 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.541 -3.101 2.440 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.443 -2.310 2.615 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.794 -3.620 3.606 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.835 -0.730 3.648 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.113 -1.019 4.569 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.533 -2.334 5.614 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -2.951 -0.680 5.866 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.114 -3.120 5.409 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.012 -2.241 4.326 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.668 -1.436 5.747 0.00 0.00 H +ATOM 136 N LYS A 8 -2.738 -4.419 0.353 0.00 0.00 N +ATOM 137 CA LYS A 8 -3.104 -5.647 -0.376 0.00 0.00 C +ATOM 138 C LYS A 8 -1.891 -6.322 -1.027 0.00 0.00 C +ATOM 139 O LYS A 8 -1.817 -7.547 -1.040 0.00 0.00 O +ATOM 140 CB LYS A 8 -4.205 -5.340 -1.415 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.335 -6.380 -1.451 0.00 0.00 C +ATOM 142 CD LYS A 8 -4.972 -7.663 -2.207 0.00 0.00 C +ATOM 143 CE LYS A 8 -6.125 -8.664 -2.114 0.00 0.00 C +ATOM 144 NZ LYS A 8 -5.771 -9.943 -2.773 0.00 0.00 N +ATOM 145 H LYS A 8 -3.250 -3.563 0.145 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.490 -6.354 0.358 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.633 -4.384 -1.181 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.770 -5.224 -2.411 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.586 -6.642 -0.441 0.00 0.00 H +ATOM 150 2HG LYS A 8 -6.197 -5.928 -1.944 0.00 0.00 H +ATOM 151 1HD LYS A 8 -4.786 -7.429 -3.237 0.00 0.00 H +ATOM 152 2HD LYS A 8 -4.085 -8.111 -1.765 0.00 0.00 H +ATOM 153 1HE LYS A 8 -6.345 -8.851 -1.081 0.00 0.00 H +ATOM 154 2HE LYS A 8 -7.012 -8.228 -2.581 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -5.589 -9.789 -3.756 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -4.937 -10.327 -2.348 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -6.525 -10.610 -2.677 0.00 0.00 H +ATOM 158 N ASP A 9 -0.939 -5.531 -1.526 0.00 0.00 N +ATOM 159 CA ASP A 9 0.321 -6.020 -2.093 0.00 0.00 C +ATOM 160 C ASP A 9 1.283 -6.607 -1.037 0.00 0.00 C +ATOM 161 O ASP A 9 2.139 -7.419 -1.377 0.00 0.00 O +ATOM 162 CB ASP A 9 0.989 -4.858 -2.850 0.00 0.00 C +ATOM 163 CG ASP A 9 1.796 -5.335 -4.057 0.00 0.00 C +ATOM 164 OD1 ASP A 9 3.019 -5.073 -4.070 0.00 0.00 O +ATOM 165 OD2 ASP A 9 1.163 -5.904 -4.975 0.00 0.00 O +ATOM 166 H ASP A 9 -1.118 -4.533 -1.538 0.00 0.00 H +ATOM 167 HA ASP A 9 0.090 -6.813 -2.809 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.226 -4.185 -3.190 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.629 -4.297 -2.165 0.00 0.00 H +ATOM 170 N GLY A 10 1.133 -6.217 0.240 0.00 0.00 N +ATOM 171 CA GLY A 10 2.010 -6.592 1.355 0.00 0.00 C +ATOM 172 C GLY A 10 2.573 -5.411 2.161 0.00 0.00 C +ATOM 173 O GLY A 10 3.398 -5.625 3.054 0.00 0.00 O +ATOM 174 H GLY A 10 0.303 -5.675 0.461 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.445 -7.224 2.039 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.855 -7.173 0.983 0.00 0.00 H +ATOM 177 N GLY A 11 2.155 -4.169 1.875 0.00 0.00 N +ATOM 178 CA GLY A 11 2.637 -2.966 2.554 0.00 0.00 C +ATOM 179 C GLY A 11 4.173 -2.844 2.510 0.00 0.00 C +ATOM 180 O GLY A 11 4.743 -2.864 1.419 0.00 0.00 O +ATOM 181 H GLY A 11 1.499 -4.036 1.112 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.212 -2.097 2.057 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.276 -2.984 3.579 0.00 0.00 H +ATOM 184 N PRO A 12 4.876 -2.729 3.659 0.00 0.00 N +ATOM 185 CA PRO A 12 6.341 -2.693 3.687 0.00 0.00 C +ATOM 186 C PRO A 12 7.005 -3.929 3.062 0.00 0.00 C +ATOM 187 O PRO A 12 8.095 -3.815 2.504 0.00 0.00 O +ATOM 188 CB PRO A 12 6.736 -2.568 5.165 0.00 0.00 C +ATOM 189 CG PRO A 12 5.479 -2.037 5.847 0.00 0.00 C +ATOM 190 CD PRO A 12 4.350 -2.640 5.013 0.00 0.00 C +ATOM 191 HA PRO A 12 6.678 -1.805 3.152 0.00 0.00 H +ATOM 192 1HB PRO A 12 7.012 -3.524 5.567 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.579 -1.889 5.296 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.424 -2.369 6.866 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.453 -0.949 5.767 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.091 -3.614 5.380 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.468 -2.003 5.070 0.00 0.00 H +ATOM 198 N SER A 13 6.350 -5.101 3.114 0.00 0.00 N +ATOM 199 CA SER A 13 6.894 -6.348 2.558 0.00 0.00 C +ATOM 200 C SER A 13 7.064 -6.302 1.037 0.00 0.00 C +ATOM 201 O SER A 13 7.806 -7.118 0.493 0.00 0.00 O +ATOM 202 CB SER A 13 5.994 -7.536 2.906 0.00 0.00 C +ATOM 203 OG SER A 13 6.670 -8.733 2.580 0.00 0.00 O +ATOM 204 H SER A 13 5.406 -5.120 3.489 0.00 0.00 H +ATOM 205 HA SER A 13 7.875 -6.522 3.002 0.00 0.00 H +ATOM 206 1HB SER A 13 5.770 -7.523 3.955 0.00 0.00 H +ATOM 207 2HB SER A 13 5.068 -7.474 2.335 0.00 0.00 H +ATOM 208 HG SER A 13 7.095 -8.611 1.716 0.00 0.00 H +ATOM 209 N SER A 14 6.380 -5.370 0.366 0.00 0.00 N +ATOM 210 CA SER A 14 6.436 -5.119 -1.073 0.00 0.00 C +ATOM 211 C SER A 14 7.612 -4.213 -1.472 0.00 0.00 C +ATOM 212 O SER A 14 7.787 -3.922 -2.655 0.00 0.00 O +ATOM 213 CB SER A 14 5.135 -4.433 -1.522 0.00 0.00 C +ATOM 214 OG SER A 14 4.021 -4.846 -0.754 0.00 0.00 O +ATOM 215 H SER A 14 5.700 -4.806 0.866 0.00 0.00 H +ATOM 216 HA SER A 14 6.525 -6.070 -1.599 0.00 0.00 H +ATOM 217 1HB SER A 14 5.251 -3.371 -1.420 0.00 0.00 H +ATOM 218 2HB SER A 14 4.963 -4.657 -2.575 0.00 0.00 H +ATOM 219 HG SER A 14 3.267 -4.316 -1.024 0.00 0.00 H +ATOM 220 N GLY A 15 8.377 -3.685 -0.506 0.00 0.00 N +ATOM 221 CA GLY A 15 9.506 -2.771 -0.715 0.00 0.00 C +ATOM 222 C GLY A 15 9.108 -1.335 -1.091 0.00 0.00 C +ATOM 223 O GLY A 15 9.766 -0.389 -0.660 0.00 0.00 O +ATOM 224 H GLY A 15 8.157 -3.928 0.457 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.096 -2.732 0.199 0.00 0.00 H +ATOM 226 2HA GLY A 15 10.140 -3.166 -1.510 0.00 0.00 H +ATOM 227 N ARG A 16 8.034 -1.153 -1.871 0.00 0.00 N +ATOM 228 CA ARG A 16 7.469 0.154 -2.234 0.00 0.00 C +ATOM 229 C ARG A 16 6.973 0.913 -0.978 0.00 0.00 C +ATOM 230 O ARG A 16 6.211 0.332 -0.200 0.00 0.00 O +ATOM 231 CB ARG A 16 6.320 -0.061 -3.236 0.00 0.00 C +ATOM 232 CG ARG A 16 5.701 1.259 -3.728 0.00 0.00 C +ATOM 233 CD ARG A 16 4.282 1.081 -4.280 0.00 0.00 C +ATOM 234 NE ARG A 16 3.436 2.223 -3.888 0.00 0.00 N +ATOM 235 CZ ARG A 16 2.113 2.270 -3.848 0.00 0.00 C +ATOM 236 NH1 ARG A 16 1.365 1.261 -4.236 0.00 0.00 N +ATOM 237 NH2 ARG A 16 1.519 3.348 -3.396 0.00 0.00 N +ATOM 238 H ARG A 16 7.609 -2.003 -2.232 0.00 0.00 H +ATOM 239 HA ARG A 16 8.260 0.723 -2.719 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.701 -0.598 -4.084 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.552 -0.663 -2.744 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.665 1.948 -2.906 0.00 0.00 H +ATOM 243 2HG ARG A 16 6.342 1.711 -4.487 0.00 0.00 H +ATOM 244 1HD ARG A 16 4.323 1.021 -5.351 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.851 0.165 -3.875 0.00 0.00 H +ATOM 246 HE ARG A 16 3.920 3.015 -3.494 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 1.821 0.446 -4.608 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 0.362 1.295 -4.201 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 2.072 4.122 -3.070 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 0.518 3.399 -3.384 0.00 0.00 H +ATOM 251 N PRO A 17 7.293 2.215 -0.808 0.00 0.00 N +ATOM 252 CA PRO A 17 6.771 3.037 0.288 0.00 0.00 C +ATOM 253 C PRO A 17 5.246 3.279 0.193 0.00 0.00 C +ATOM 254 O PRO A 17 4.657 3.102 -0.882 0.00 0.00 O +ATOM 255 CB PRO A 17 7.554 4.355 0.201 0.00 0.00 C +ATOM 256 CG PRO A 17 7.898 4.468 -1.280 0.00 0.00 C +ATOM 257 CD PRO A 17 8.151 3.015 -1.674 0.00 0.00 C +ATOM 258 HA PRO A 17 6.993 2.548 1.239 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.949 5.182 0.518 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.473 4.272 0.782 0.00 0.00 H +ATOM 261 1HG PRO A 17 7.081 4.884 -1.837 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.774 5.093 -1.450 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.895 2.857 -2.704 0.00 0.00 H +ATOM 264 2HD PRO A 17 9.194 2.757 -1.486 0.00 0.00 H +ATOM 265 N PRO A 18 4.597 3.714 1.294 0.00 0.00 N +ATOM 266 CA PRO A 18 3.162 3.983 1.317 0.00 0.00 C +ATOM 267 C PRO A 18 2.768 5.182 0.431 0.00 0.00 C +ATOM 268 O PRO A 18 3.608 6.024 0.114 0.00 0.00 O +ATOM 269 CB PRO A 18 2.811 4.228 2.790 0.00 0.00 C +ATOM 270 CG PRO A 18 4.117 4.740 3.389 0.00 0.00 C +ATOM 271 CD PRO A 18 5.176 3.963 2.610 0.00 0.00 C +ATOM 272 HA PRO A 18 2.635 3.096 0.970 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.034 4.962 2.882 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.539 3.285 3.264 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.224 5.797 3.237 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.178 4.547 4.461 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.074 4.543 2.520 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.373 3.011 3.105 0.00 0.00 H +ATOM 279 N PRO A 19 1.485 5.278 0.026 0.00 0.00 N +ATOM 280 CA PRO A 19 0.982 6.372 -0.808 0.00 0.00 C +ATOM 281 C PRO A 19 0.682 7.673 -0.045 0.00 0.00 C +ATOM 282 O PRO A 19 0.626 8.727 -0.675 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.302 5.824 -1.426 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.825 4.851 -0.371 0.00 0.00 C +ATOM 285 CD PRO A 19 0.452 4.272 0.229 0.00 0.00 C +ATOM 286 HA PRO A 19 1.699 6.601 -1.599 0.00 0.00 H +ATOM 287 1HB PRO A 19 -1.008 6.612 -1.603 0.00 0.00 H +ATOM 288 2HB PRO A 19 -0.052 5.278 -2.333 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.402 5.364 0.374 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.440 4.069 -0.815 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.318 4.081 1.276 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.728 3.363 -0.309 0.00 0.00 H +ATOM 293 N SER A 20 0.482 7.598 1.276 0.00 0.00 N +ATOM 294 CA SER A 20 0.266 8.724 2.196 0.00 0.00 C +ATOM 295 C SER A 20 1.329 8.752 3.288 0.00 0.00 C +ATOM 296 O SER A 20 1.742 7.644 3.706 0.00 0.00 O +ATOM 297 CB SER A 20 -1.141 8.690 2.805 0.00 0.00 C +ATOM 298 OG SER A 20 -1.374 7.496 3.524 0.00 0.00 O +ATOM 299 OXT SER A 20 1.652 9.878 3.716 0.00 0.00 O +ATOM 300 H SER A 20 0.581 6.704 1.731 0.00 0.00 H +ATOM 301 HA SER A 20 0.368 9.660 1.645 0.00 0.00 H +ATOM 302 1HB SER A 20 -1.251 9.524 3.471 0.00 0.00 H +ATOM 303 2HB SER A 20 -1.884 8.784 2.011 0.00 0.00 H +ATOM 304 HG SER A 20 -0.759 7.480 4.268 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 21 +ATOM 1 N ASN A 1 -8.205 5.399 0.404 0.00 0.00 N +ATOM 2 CA ASN A 1 -8.421 4.425 -0.695 0.00 0.00 C +ATOM 3 C ASN A 1 -7.126 3.775 -1.163 0.00 0.00 C +ATOM 4 O ASN A 1 -6.987 2.568 -1.004 0.00 0.00 O +ATOM 5 CB ASN A 1 -9.214 5.043 -1.856 0.00 0.00 C +ATOM 6 CG ASN A 1 -10.664 5.161 -1.424 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -10.997 6.047 -0.655 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -11.516 4.226 -1.803 0.00 0.00 N +ATOM 9 1H ASN A 1 -7.624 4.992 1.125 0.00 0.00 H +ATOM 10 2H ASN A 1 -7.759 6.235 0.050 0.00 0.00 H +ATOM 11 3H ASN A 1 -9.098 5.664 0.802 0.00 0.00 H +ATOM 12 HA ASN A 1 -9.021 3.603 -0.300 0.00 0.00 H +ATOM 13 1HB ASN A 1 -8.823 6.015 -2.087 0.00 0.00 H +ATOM 14 2HB ASN A 1 -9.147 4.412 -2.743 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -11.263 3.457 -2.402 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -12.463 4.349 -1.476 0.00 0.00 H +ATOM 17 N LEU A 2 -6.172 4.549 -1.692 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.889 4.051 -2.203 0.00 0.00 C +ATOM 19 C LEU A 2 -4.114 3.184 -1.190 0.00 0.00 C +ATOM 20 O LEU A 2 -3.509 2.181 -1.570 0.00 0.00 O +ATOM 21 CB LEU A 2 -4.073 5.277 -2.655 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.033 5.475 -4.183 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -4.073 6.965 -4.529 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -2.762 4.845 -4.764 0.00 0.00 C +ATOM 25 H LEU A 2 -6.330 5.538 -1.816 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.081 3.408 -3.065 0.00 0.00 H +ATOM 27 1HB LEU A 2 -4.507 6.153 -2.213 0.00 0.00 H +ATOM 28 2HB LEU A 2 -3.055 5.173 -2.305 0.00 0.00 H +ATOM 29 HG LEU A 2 -4.900 4.998 -4.643 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -5.100 7.324 -4.467 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -3.450 7.536 -3.839 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -3.711 7.128 -5.545 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -1.884 5.386 -4.413 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -2.688 3.801 -4.461 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -2.792 4.898 -5.853 0.00 0.00 H +ATOM 36 N TYR A 3 -4.187 3.525 0.103 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.556 2.775 1.192 0.00 0.00 C +ATOM 38 C TYR A 3 -4.000 1.305 1.250 0.00 0.00 C +ATOM 39 O TYR A 3 -3.195 0.429 1.563 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.840 3.474 2.532 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.641 3.483 3.456 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.834 4.634 3.549 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.318 2.335 4.203 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.712 4.643 4.398 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.190 2.334 5.043 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.385 3.488 5.143 0.00 0.00 C +ATOM 47 OH TYR A 3 0.689 3.483 5.975 0.00 0.00 O +ATOM 48 H TYR A 3 -4.659 4.384 0.331 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.477 2.787 1.022 0.00 0.00 H +ATOM 50 1HB TYR A 3 -4.128 4.489 2.335 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.675 2.981 3.036 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -2.071 5.516 2.968 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -2.934 1.451 4.126 0.00 0.00 H +ATOM 54 HE1 TYR A 3 -0.096 5.527 4.474 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -0.931 1.461 5.624 0.00 0.00 H +ATOM 56 HH TYR A 3 0.536 4.026 6.750 0.00 0.00 H +ATOM 57 N ILE A 4 -5.268 1.027 0.907 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.809 -0.333 0.842 0.00 0.00 C +ATOM 59 C ILE A 4 -5.065 -1.132 -0.228 0.00 0.00 C +ATOM 60 O ILE A 4 -4.619 -2.244 0.044 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.333 -0.322 0.572 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.130 0.602 1.523 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.912 -1.748 0.626 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -7.837 0.419 3.019 0.00 0.00 C +ATOM 65 H ILE A 4 -5.853 1.783 0.573 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.628 -0.825 1.798 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.498 0.045 -0.442 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -7.904 1.618 1.263 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -9.195 0.439 1.352 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.438 -2.382 -0.123 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.755 -2.190 1.610 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -8.983 -1.721 0.418 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.575 -0.614 3.246 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -7.012 1.067 3.316 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -8.722 0.689 3.595 0.00 0.00 H +ATOM 76 N GLN A 5 -4.894 -0.554 -1.425 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.180 -1.182 -2.538 0.00 0.00 C +ATOM 78 C GLN A 5 -2.711 -1.453 -2.172 0.00 0.00 C +ATOM 79 O GLN A 5 -2.211 -2.547 -2.418 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.321 -0.301 -3.794 0.00 0.00 C +ATOM 81 CG GLN A 5 -4.173 -1.098 -5.104 0.00 0.00 C +ATOM 82 CD GLN A 5 -2.956 -0.675 -5.920 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -1.933 -1.333 -5.943 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -3.020 0.437 -6.629 0.00 0.00 N +ATOM 85 H GLN A 5 -5.218 0.396 -1.539 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.656 -2.143 -2.729 0.00 0.00 H +ATOM 87 1HB GLN A 5 -5.289 0.161 -3.782 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.593 0.512 -3.762 0.00 0.00 H +ATOM 89 1HG GLN A 5 -4.079 -2.139 -4.863 0.00 0.00 H +ATOM 90 2HG GLN A 5 -5.066 -0.948 -5.712 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -3.834 1.023 -6.661 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -2.179 0.616 -7.149 0.00 0.00 H +ATOM 93 N TRP A 6 -2.050 -0.491 -1.510 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.682 -0.649 -1.004 0.00 0.00 C +ATOM 95 C TRP A 6 -0.552 -1.777 0.033 0.00 0.00 C +ATOM 96 O TRP A 6 0.343 -2.619 -0.074 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.195 0.683 -0.426 0.00 0.00 C +ATOM 98 CG TRP A 6 1.199 0.640 0.118 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.328 0.641 -0.626 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.638 0.542 1.510 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.424 0.533 0.208 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.060 0.471 1.527 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.987 0.512 2.761 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.807 0.373 2.709 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.723 0.410 3.959 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.128 0.343 3.936 0.00 0.00 C +ATOM 107 H TRP A 6 -2.536 0.387 -1.350 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.035 -0.916 -1.840 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.231 1.421 -1.204 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.865 0.995 0.375 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.362 0.708 -1.706 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.401 0.535 -0.078 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.088 0.583 2.787 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.885 0.322 2.660 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.210 0.395 4.909 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.683 0.276 4.862 0.00 0.00 H +ATOM 117 N LEU A 7 -1.451 -1.826 1.027 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.482 -2.920 2.000 0.00 0.00 C +ATOM 119 C LEU A 7 -1.770 -4.274 1.337 0.00 0.00 C +ATOM 120 O LEU A 7 -1.172 -5.271 1.735 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.494 -2.616 3.120 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.022 -1.536 4.111 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.153 -1.196 5.086 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -0.804 -1.981 4.934 0.00 0.00 C +ATOM 125 H LEU A 7 -2.149 -1.086 1.092 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.489 -3.014 2.435 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.409 -2.283 2.668 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.686 -3.532 3.681 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.764 -0.633 3.565 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.027 -0.854 4.530 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.418 -2.076 5.672 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -2.833 -0.402 5.761 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.025 -2.912 5.456 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 0.060 -2.128 4.287 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.552 -1.214 5.664 0.00 0.00 H +ATOM 136 N LYS A 8 -2.622 -4.312 0.302 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.964 -5.533 -0.446 0.00 0.00 C +ATOM 138 C LYS A 8 -1.748 -6.215 -1.087 0.00 0.00 C +ATOM 139 O LYS A 8 -1.680 -7.440 -1.095 0.00 0.00 O +ATOM 140 CB LYS A 8 -4.040 -5.202 -1.495 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.019 -6.365 -1.703 0.00 0.00 C +ATOM 142 CD LYS A 8 -6.311 -5.884 -2.382 0.00 0.00 C +ATOM 143 CE LYS A 8 -7.429 -6.917 -2.201 0.00 0.00 C +ATOM 144 NZ LYS A 8 -8.063 -6.804 -0.863 0.00 0.00 N +ATOM 145 H LYS A 8 -3.107 -3.448 0.065 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.372 -6.243 0.275 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.590 -4.341 -1.167 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.577 -4.927 -2.444 0.00 0.00 H +ATOM 149 1HG LYS A 8 -4.554 -7.109 -2.321 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.268 -6.792 -0.732 0.00 0.00 H +ATOM 151 1HD LYS A 8 -6.615 -4.953 -1.943 0.00 0.00 H +ATOM 152 2HD LYS A 8 -6.116 -5.737 -3.446 0.00 0.00 H +ATOM 153 1HE LYS A 8 -8.176 -6.759 -2.955 0.00 0.00 H +ATOM 154 2HE LYS A 8 -6.998 -7.914 -2.334 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -7.353 -6.774 -0.143 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -8.612 -5.957 -0.808 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -8.670 -7.595 -0.691 0.00 0.00 H +ATOM 158 N ASP A 9 -0.774 -5.426 -1.557 0.00 0.00 N +ATOM 159 CA ASP A 9 0.530 -5.873 -2.078 0.00 0.00 C +ATOM 160 C ASP A 9 1.485 -6.399 -0.981 0.00 0.00 C +ATOM 161 O ASP A 9 2.573 -6.882 -1.301 0.00 0.00 O +ATOM 162 CB ASP A 9 1.212 -4.694 -2.814 0.00 0.00 C +ATOM 163 CG ASP A 9 1.583 -4.991 -4.272 0.00 0.00 C +ATOM 164 OD1 ASP A 9 2.782 -4.809 -4.612 0.00 0.00 O +ATOM 165 OD2 ASP A 9 0.662 -5.343 -5.038 0.00 0.00 O +ATOM 166 H ASP A 9 -0.962 -4.430 -1.556 0.00 0.00 H +ATOM 167 HA ASP A 9 0.358 -6.689 -2.785 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.541 -3.857 -2.802 0.00 0.00 H +ATOM 169 2HB ASP A 9 2.121 -4.414 -2.279 0.00 0.00 H +ATOM 170 N GLY A 10 1.125 -6.270 0.304 0.00 0.00 N +ATOM 171 CA GLY A 10 1.936 -6.685 1.451 0.00 0.00 C +ATOM 172 C GLY A 10 2.565 -5.530 2.237 0.00 0.00 C +ATOM 173 O GLY A 10 3.424 -5.778 3.084 0.00 0.00 O +ATOM 174 H GLY A 10 0.211 -5.877 0.508 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.298 -7.243 2.136 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.735 -7.352 1.125 0.00 0.00 H +ATOM 177 N GLY A 11 2.184 -4.272 1.973 0.00 0.00 N +ATOM 178 CA GLY A 11 2.732 -3.116 2.683 0.00 0.00 C +ATOM 179 C GLY A 11 4.265 -3.035 2.545 0.00 0.00 C +ATOM 180 O GLY A 11 4.771 -3.134 1.422 0.00 0.00 O +ATOM 181 H GLY A 11 1.507 -4.103 1.237 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.296 -2.204 2.279 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.443 -3.201 3.729 0.00 0.00 H +ATOM 184 N PRO A 12 5.029 -2.881 3.651 0.00 0.00 N +ATOM 185 CA PRO A 12 6.491 -2.829 3.600 0.00 0.00 C +ATOM 186 C PRO A 12 7.138 -4.072 2.966 0.00 0.00 C +ATOM 187 O PRO A 12 8.211 -3.949 2.375 0.00 0.00 O +ATOM 188 CB PRO A 12 6.970 -2.642 5.048 0.00 0.00 C +ATOM 189 CG PRO A 12 5.734 -2.162 5.806 0.00 0.00 C +ATOM 190 CD PRO A 12 4.578 -2.795 5.033 0.00 0.00 C +ATOM 191 HA PRO A 12 6.783 -1.953 3.019 0.00 0.00 H +ATOM 192 1HB PRO A 12 7.325 -3.570 5.452 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.775 -1.907 5.107 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.750 -2.505 6.823 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.663 -1.077 5.744 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.362 -3.773 5.418 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.684 -2.179 5.140 0.00 0.00 H +ATOM 198 N SER A 13 6.492 -5.249 3.030 0.00 0.00 N +ATOM 199 CA SER A 13 7.032 -6.510 2.502 0.00 0.00 C +ATOM 200 C SER A 13 7.252 -6.475 0.991 0.00 0.00 C +ATOM 201 O SER A 13 8.198 -7.085 0.501 0.00 0.00 O +ATOM 202 CB SER A 13 6.085 -7.675 2.806 0.00 0.00 C +ATOM 203 OG SER A 13 5.872 -7.807 4.197 0.00 0.00 O +ATOM 204 H SER A 13 5.578 -5.299 3.472 0.00 0.00 H +ATOM 205 HA SER A 13 7.994 -6.707 2.977 0.00 0.00 H +ATOM 206 1HB SER A 13 5.144 -7.497 2.322 0.00 0.00 H +ATOM 207 2HB SER A 13 6.513 -8.600 2.417 0.00 0.00 H +ATOM 208 HG SER A 13 6.506 -8.436 4.551 0.00 0.00 H +ATOM 209 N SER A 14 6.398 -5.751 0.257 0.00 0.00 N +ATOM 210 CA SER A 14 6.540 -5.569 -1.189 0.00 0.00 C +ATOM 211 C SER A 14 7.723 -4.673 -1.582 0.00 0.00 C +ATOM 212 O SER A 14 8.110 -4.660 -2.750 0.00 0.00 O +ATOM 213 CB SER A 14 5.248 -4.986 -1.771 0.00 0.00 C +ATOM 214 OG SER A 14 4.583 -5.979 -2.515 0.00 0.00 O +ATOM 215 H SER A 14 5.654 -5.262 0.743 0.00 0.00 H +ATOM 216 HA SER A 14 6.710 -6.543 -1.651 0.00 0.00 H +ATOM 217 1HB SER A 14 4.614 -4.652 -0.972 0.00 0.00 H +ATOM 218 2HB SER A 14 5.507 -4.180 -2.451 0.00 0.00 H +ATOM 219 HG SER A 14 3.809 -6.342 -2.003 0.00 0.00 H +ATOM 220 N GLY A 15 8.298 -3.917 -0.635 0.00 0.00 N +ATOM 221 CA GLY A 15 9.467 -3.068 -0.877 0.00 0.00 C +ATOM 222 C GLY A 15 9.130 -1.720 -1.522 0.00 0.00 C +ATOM 223 O GLY A 15 9.898 -1.231 -2.349 0.00 0.00 O +ATOM 224 H GLY A 15 7.970 -4.008 0.322 0.00 0.00 H +ATOM 225 1HA GLY A 15 9.963 -2.879 0.074 0.00 0.00 H +ATOM 226 2HA GLY A 15 10.166 -3.596 -1.527 0.00 0.00 H +ATOM 227 N ARG A 16 7.986 -1.120 -1.164 0.00 0.00 N +ATOM 228 CA ARG A 16 7.493 0.155 -1.712 0.00 0.00 C +ATOM 229 C ARG A 16 6.893 1.052 -0.617 0.00 0.00 C +ATOM 230 O ARG A 16 6.228 0.526 0.276 0.00 0.00 O +ATOM 231 CB ARG A 16 6.486 -0.108 -2.852 0.00 0.00 C +ATOM 232 CG ARG A 16 5.371 -1.121 -2.515 0.00 0.00 C +ATOM 233 CD ARG A 16 4.390 -1.352 -3.682 0.00 0.00 C +ATOM 234 NE ARG A 16 4.505 -2.695 -4.282 0.00 0.00 N +ATOM 235 CZ ARG A 16 5.417 -3.159 -5.117 0.00 0.00 C +ATOM 236 NH1 ARG A 16 6.381 -2.403 -5.595 0.00 0.00 N +ATOM 237 NH2 ARG A 16 5.336 -4.410 -5.482 0.00 0.00 N +ATOM 238 H ARG A 16 7.428 -1.572 -0.451 0.00 0.00 H +ATOM 239 HA ARG A 16 8.348 0.677 -2.139 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.022 0.825 -3.109 0.00 0.00 H +ATOM 241 2HB ARG A 16 7.046 -0.475 -3.709 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.827 -2.059 -2.261 0.00 0.00 H +ATOM 243 2HG ARG A 16 4.805 -0.751 -1.666 0.00 0.00 H +ATOM 244 1HD ARG A 16 3.389 -1.227 -3.316 0.00 0.00 H +ATOM 245 2HD ARG A 16 4.531 -0.590 -4.449 0.00 0.00 H +ATOM 246 HE ARG A 16 3.776 -3.394 -4.104 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 6.393 -1.440 -5.320 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 7.062 -2.775 -6.231 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 4.489 -4.903 -5.147 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 6.023 -4.858 -6.055 0.00 0.00 H +ATOM 251 N PRO A 17 7.075 2.387 -0.684 0.00 0.00 N +ATOM 252 CA PRO A 17 6.538 3.322 0.308 0.00 0.00 C +ATOM 253 C PRO A 17 5.011 3.481 0.186 0.00 0.00 C +ATOM 254 O PRO A 17 4.452 3.191 -0.874 0.00 0.00 O +ATOM 255 CB PRO A 17 7.258 4.647 0.031 0.00 0.00 C +ATOM 256 CG PRO A 17 7.545 4.595 -1.468 0.00 0.00 C +ATOM 257 CD PRO A 17 7.782 3.109 -1.733 0.00 0.00 C +ATOM 258 HA PRO A 17 6.789 2.972 1.310 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.629 5.482 0.272 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.199 4.671 0.582 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.707 4.957 -2.032 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.418 5.192 -1.732 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.395 2.837 -2.696 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.849 2.890 -1.670 0.00 0.00 H +ATOM 265 N PRO A 18 4.330 3.962 1.245 0.00 0.00 N +ATOM 266 CA PRO A 18 2.890 4.179 1.221 0.00 0.00 C +ATOM 267 C PRO A 18 2.501 5.385 0.341 0.00 0.00 C +ATOM 268 O PRO A 18 3.270 6.342 0.211 0.00 0.00 O +ATOM 269 CB PRO A 18 2.483 4.404 2.680 0.00 0.00 C +ATOM 270 CG PRO A 18 3.743 4.989 3.313 0.00 0.00 C +ATOM 271 CD PRO A 18 4.873 4.294 2.554 0.00 0.00 C +ATOM 272 HA PRO A 18 2.410 3.277 0.849 0.00 0.00 H +ATOM 273 1HB PRO A 18 1.664 5.093 2.748 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.248 3.446 3.144 0.00 0.00 H +ATOM 275 1HG PRO A 18 3.784 6.052 3.175 0.00 0.00 H +ATOM 276 2HG PRO A 18 3.788 4.783 4.383 0.00 0.00 H +ATOM 277 1HD PRO A 18 5.715 4.952 2.453 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.153 3.376 3.072 0.00 0.00 H +ATOM 279 N PRO A 19 1.280 5.377 -0.223 0.00 0.00 N +ATOM 280 CA PRO A 19 0.762 6.450 -1.060 0.00 0.00 C +ATOM 281 C PRO A 19 0.382 7.663 -0.198 0.00 0.00 C +ATOM 282 O PRO A 19 -0.624 7.631 0.512 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.435 5.840 -1.790 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.951 4.783 -0.812 0.00 0.00 C +ATOM 285 CD PRO A 19 0.299 4.311 -0.088 0.00 0.00 C +ATOM 286 HA PRO A 19 1.508 6.751 -1.796 0.00 0.00 H +ATOM 287 1HB PRO A 19 -1.185 6.582 -1.983 0.00 0.00 H +ATOM 288 2HB PRO A 19 -0.088 5.348 -2.699 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.652 5.211 -0.122 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.423 3.952 -1.333 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.083 4.134 0.948 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.683 3.414 -0.572 0.00 0.00 H +ATOM 293 N SER A 20 1.217 8.708 -0.251 0.00 0.00 N +ATOM 294 CA SER A 20 0.998 10.004 0.410 0.00 0.00 C +ATOM 295 C SER A 20 0.315 10.992 -0.534 0.00 0.00 C +ATOM 296 O SER A 20 0.887 11.215 -1.624 0.00 0.00 O +ATOM 297 CB SER A 20 2.322 10.595 0.894 0.00 0.00 C +ATOM 298 OG SER A 20 2.966 9.680 1.760 0.00 0.00 O +ATOM 299 OXT SER A 20 -0.750 11.510 -0.139 0.00 0.00 O +ATOM 300 H SER A 20 1.987 8.656 -0.900 0.00 0.00 H +ATOM 301 HA SER A 20 0.337 9.875 1.267 0.00 0.00 H +ATOM 302 1HB SER A 20 2.954 10.792 0.050 0.00 0.00 H +ATOM 303 2HB SER A 20 2.127 11.529 1.425 0.00 0.00 H +ATOM 304 HG SER A 20 3.007 8.832 1.306 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 22 +ATOM 1 N ASN A 1 -7.147 6.420 -0.321 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.735 5.239 -1.002 0.00 0.00 C +ATOM 3 C ASN A 1 -6.654 4.233 -1.423 0.00 0.00 C +ATOM 4 O ASN A 1 -6.828 3.043 -1.189 0.00 0.00 O +ATOM 5 CB ASN A 1 -8.631 5.670 -2.180 0.00 0.00 C +ATOM 6 CG ASN A 1 -7.791 6.178 -3.342 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -6.938 7.030 -3.134 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -7.925 5.610 -4.527 0.00 0.00 N +ATOM 9 1H ASN A 1 -6.444 6.132 0.344 0.00 0.00 H +ATOM 10 2H ASN A 1 -6.730 7.032 -1.016 0.00 0.00 H +ATOM 11 3H ASN A 1 -7.869 6.934 0.166 0.00 0.00 H +ATOM 12 HA ASN A 1 -8.365 4.712 -0.285 0.00 0.00 H +ATOM 13 1HB ASN A 1 -9.211 4.828 -2.507 0.00 0.00 H +ATOM 14 2HB ASN A 1 -9.301 6.470 -1.860 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -8.593 4.875 -4.704 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -7.334 5.964 -5.263 0.00 0.00 H +ATOM 17 N LEU A 2 -5.522 4.698 -1.980 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.409 3.863 -2.457 0.00 0.00 C +ATOM 19 C LEU A 2 -3.793 2.972 -1.363 0.00 0.00 C +ATOM 20 O LEU A 2 -3.233 1.920 -1.669 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.326 4.784 -3.046 0.00 0.00 C +ATOM 22 CG LEU A 2 -3.749 5.553 -4.315 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -2.850 6.776 -4.507 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -3.680 4.665 -5.559 0.00 0.00 C +ATOM 25 H LEU A 2 -5.460 5.679 -2.226 0.00 0.00 H +ATOM 26 HA LEU A 2 -4.775 3.199 -3.243 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.054 5.502 -2.296 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.440 4.192 -3.280 0.00 0.00 H +ATOM 29 HG LEU A 2 -4.770 5.913 -4.203 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -2.889 7.409 -3.621 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -1.821 6.467 -4.687 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -3.206 7.360 -5.357 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -2.700 4.193 -5.633 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -4.449 3.893 -5.510 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -3.847 5.268 -6.452 0.00 0.00 H +ATOM 36 N TYR A 3 -3.931 3.366 -0.089 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.447 2.623 1.074 0.00 0.00 C +ATOM 38 C TYR A 3 -3.964 1.180 1.109 0.00 0.00 C +ATOM 39 O TYR A 3 -3.229 0.272 1.491 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.837 3.358 2.368 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.695 3.445 3.358 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.990 4.653 3.499 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.319 2.321 4.114 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.914 4.751 4.400 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.242 2.408 5.016 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.539 3.622 5.162 0.00 0.00 C +ATOM 47 OH TYR A 3 0.485 3.702 6.054 0.00 0.00 O +ATOM 48 H TYR A 3 -4.371 4.256 0.070 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.359 2.584 1.015 0.00 0.00 H +ATOM 50 1HB TYR A 3 -4.150 4.353 2.117 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.678 2.850 2.844 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -2.289 5.504 2.906 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -2.858 1.392 4.001 0.00 0.00 H +ATOM 54 HE1 TYR A 3 -0.364 5.678 4.516 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -0.942 1.554 5.604 0.00 0.00 H +ATOM 56 HH TYR A 3 0.190 4.071 6.890 0.00 0.00 H +ATOM 57 N ILE A 4 -5.213 0.963 0.670 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.823 -0.366 0.587 0.00 0.00 C +ATOM 59 C ILE A 4 -5.035 -1.235 -0.401 0.00 0.00 C +ATOM 60 O ILE A 4 -4.639 -2.349 -0.066 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.315 -0.267 0.189 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.131 0.588 1.186 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.906 -1.688 0.098 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -9.426 1.134 0.567 0.00 0.00 C +ATOM 65 H ILE A 4 -5.742 1.753 0.322 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.754 -0.841 1.568 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.380 0.200 -0.796 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -8.384 -0.019 2.034 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.554 1.453 1.513 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.613 -2.155 -0.842 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.546 -2.302 0.925 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -8.995 -1.665 0.139 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -9.186 1.834 -0.233 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -10.035 0.325 0.163 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -10.000 1.657 1.332 0.00 0.00 H +ATOM 76 N GLN A 5 -4.770 -0.707 -1.602 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.004 -1.401 -2.634 0.00 0.00 C +ATOM 78 C GLN A 5 -2.557 -1.659 -2.193 0.00 0.00 C +ATOM 79 O GLN A 5 -2.034 -2.749 -2.416 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.064 -0.600 -3.951 0.00 0.00 C +ATOM 81 CG GLN A 5 -4.101 -1.517 -5.182 0.00 0.00 C +ATOM 82 CD GLN A 5 -5.437 -2.250 -5.294 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -6.433 -1.708 -5.744 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -5.519 -3.495 -4.863 0.00 0.00 N +ATOM 85 H GLN A 5 -5.062 0.244 -1.779 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.475 -2.372 -2.776 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.948 0.009 -3.946 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.195 0.059 -4.019 0.00 0.00 H +ATOM 89 1HG GLN A 5 -3.954 -0.923 -6.064 0.00 0.00 H +ATOM 90 2HG GLN A 5 -3.280 -2.234 -5.138 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -4.727 -3.993 -4.495 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -6.432 -3.902 -4.971 0.00 0.00 H +ATOM 93 N TRP A 6 -1.937 -0.681 -1.518 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.600 -0.811 -0.937 0.00 0.00 C +ATOM 95 C TRP A 6 -0.532 -1.917 0.130 0.00 0.00 C +ATOM 96 O TRP A 6 0.363 -2.764 0.091 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.164 0.545 -0.369 0.00 0.00 C +ATOM 98 CG TRP A 6 1.216 0.547 0.205 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.366 0.594 -0.508 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.619 0.456 1.606 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.444 0.504 0.353 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.043 0.441 1.664 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.931 0.375 2.834 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.753 0.369 2.869 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.631 0.287 4.054 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.038 0.291 4.074 0.00 0.00 C +ATOM 107 H TRP A 6 -2.437 0.199 -1.406 0.00 0.00 H +ATOM 108 HA TRP A 6 0.095 -1.089 -1.730 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.202 1.270 -1.159 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.861 0.845 0.413 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.421 0.666 -1.584 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.427 0.496 0.079 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.148 0.387 2.825 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.834 0.356 2.853 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.088 0.221 4.984 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.566 0.226 5.014 0.00 0.00 H +ATOM 117 N LEU A 7 -1.493 -1.950 1.062 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.591 -3.020 2.054 0.00 0.00 C +ATOM 119 C LEU A 7 -1.887 -4.379 1.416 0.00 0.00 C +ATOM 120 O LEU A 7 -1.332 -5.379 1.867 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.648 -2.680 3.119 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.204 -1.596 4.116 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.353 -1.276 5.075 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -0.992 -2.019 4.955 0.00 0.00 C +ATOM 125 H LEU A 7 -2.199 -1.215 1.063 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.619 -3.132 2.532 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.533 -2.337 2.619 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.884 -3.585 3.682 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.950 -0.690 3.572 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.247 -1.017 4.508 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.565 -2.140 5.705 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.079 -0.432 5.708 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.200 -2.960 5.466 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.115 -2.141 4.324 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.770 -1.251 5.695 0.00 0.00 H +ATOM 136 N LYS A 8 -2.704 -4.425 0.351 0.00 0.00 N +ATOM 137 CA LYS A 8 -3.024 -5.667 -0.363 0.00 0.00 C +ATOM 138 C LYS A 8 -1.783 -6.379 -0.902 0.00 0.00 C +ATOM 139 O LYS A 8 -1.714 -7.603 -0.824 0.00 0.00 O +ATOM 140 CB LYS A 8 -4.029 -5.384 -1.498 0.00 0.00 C +ATOM 141 CG LYS A 8 -4.718 -6.666 -1.991 0.00 0.00 C +ATOM 142 CD LYS A 8 -5.727 -7.192 -0.954 0.00 0.00 C +ATOM 143 CE LYS A 8 -5.697 -8.722 -0.865 0.00 0.00 C +ATOM 144 NZ LYS A 8 -6.010 -9.184 0.509 0.00 0.00 N +ATOM 145 H LYS A 8 -3.166 -3.563 0.071 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.461 -6.347 0.365 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.778 -4.706 -1.137 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.501 -4.924 -2.335 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.236 -6.455 -2.907 0.00 0.00 H +ATOM 150 2HG LYS A 8 -3.961 -7.422 -2.206 0.00 0.00 H +ATOM 151 1HD LYS A 8 -5.484 -6.782 0.007 0.00 0.00 H +ATOM 152 2HD LYS A 8 -6.729 -6.861 -1.233 0.00 0.00 H +ATOM 153 1HE LYS A 8 -6.422 -9.127 -1.544 0.00 0.00 H +ATOM 154 2HE LYS A 8 -4.703 -9.081 -1.147 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -5.172 -9.166 1.076 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -6.699 -8.578 0.933 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -6.369 -10.130 0.493 0.00 0.00 H +ATOM 158 N ASP A 9 -0.814 -5.616 -1.411 0.00 0.00 N +ATOM 159 CA ASP A 9 0.466 -6.130 -1.902 0.00 0.00 C +ATOM 160 C ASP A 9 1.395 -6.627 -0.772 0.00 0.00 C +ATOM 161 O ASP A 9 2.377 -7.317 -1.041 0.00 0.00 O +ATOM 162 CB ASP A 9 1.145 -5.018 -2.722 0.00 0.00 C +ATOM 163 CG ASP A 9 2.033 -5.572 -3.840 0.00 0.00 C +ATOM 164 OD1 ASP A 9 1.516 -5.670 -4.975 0.00 0.00 O +ATOM 165 OD2 ASP A 9 3.217 -5.858 -3.563 0.00 0.00 O +ATOM 166 H ASP A 9 -0.985 -4.619 -1.475 0.00 0.00 H +ATOM 167 HA ASP A 9 0.267 -6.973 -2.567 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.385 -4.401 -3.160 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.730 -4.377 -2.062 0.00 0.00 H +ATOM 170 N GLY A 10 1.124 -6.267 0.493 0.00 0.00 N +ATOM 171 CA GLY A 10 1.948 -6.626 1.656 0.00 0.00 C +ATOM 172 C GLY A 10 2.533 -5.439 2.437 0.00 0.00 C +ATOM 173 O GLY A 10 3.358 -5.653 3.329 0.00 0.00 O +ATOM 174 H GLY A 10 0.279 -5.730 0.656 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.331 -7.206 2.341 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.781 -7.257 1.345 0.00 0.00 H +ATOM 177 N GLY A 11 2.128 -4.200 2.126 0.00 0.00 N +ATOM 178 CA GLY A 11 2.561 -2.998 2.829 0.00 0.00 C +ATOM 179 C GLY A 11 4.092 -2.817 2.806 0.00 0.00 C +ATOM 180 O GLY A 11 4.667 -2.692 1.724 0.00 0.00 O +ATOM 181 H GLY A 11 1.538 -4.070 1.311 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.108 -2.134 2.348 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.187 -3.048 3.848 0.00 0.00 H +ATOM 184 N PRO A 12 4.785 -2.805 3.967 0.00 0.00 N +ATOM 185 CA PRO A 12 6.246 -2.706 4.011 0.00 0.00 C +ATOM 186 C PRO A 12 6.976 -3.836 3.263 0.00 0.00 C +ATOM 187 O PRO A 12 8.113 -3.645 2.838 0.00 0.00 O +ATOM 188 CB PRO A 12 6.631 -2.710 5.496 0.00 0.00 C +ATOM 189 CG PRO A 12 5.341 -2.359 6.233 0.00 0.00 C +ATOM 190 CD PRO A 12 4.243 -2.888 5.316 0.00 0.00 C +ATOM 191 HA PRO A 12 6.540 -1.751 3.570 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.984 -3.679 5.793 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.415 -1.982 5.705 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.305 -2.841 7.191 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.252 -1.274 6.318 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.007 -3.905 5.563 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.346 -2.281 5.435 0.00 0.00 H +ATOM 198 N SER A 13 6.332 -4.997 3.071 0.00 0.00 N +ATOM 199 CA SER A 13 6.911 -6.174 2.405 0.00 0.00 C +ATOM 200 C SER A 13 6.618 -6.217 0.896 0.00 0.00 C +ATOM 201 O SER A 13 6.579 -7.294 0.305 0.00 0.00 O +ATOM 202 CB SER A 13 6.458 -7.466 3.098 0.00 0.00 C +ATOM 203 OG SER A 13 6.899 -7.491 4.441 0.00 0.00 O +ATOM 204 H SER A 13 5.358 -5.057 3.358 0.00 0.00 H +ATOM 205 HA SER A 13 7.997 -6.129 2.500 0.00 0.00 H +ATOM 206 1HB SER A 13 5.387 -7.520 3.078 0.00 0.00 H +ATOM 207 2HB SER A 13 6.893 -8.322 2.581 0.00 0.00 H +ATOM 208 HG SER A 13 6.357 -6.887 4.951 0.00 0.00 H +ATOM 209 N SER A 14 6.432 -5.052 0.265 0.00 0.00 N +ATOM 210 CA SER A 14 6.076 -4.919 -1.157 0.00 0.00 C +ATOM 211 C SER A 14 7.132 -4.174 -1.984 0.00 0.00 C +ATOM 212 O SER A 14 6.929 -3.921 -3.169 0.00 0.00 O +ATOM 213 CB SER A 14 4.715 -4.232 -1.266 0.00 0.00 C +ATOM 214 OG SER A 14 3.775 -4.945 -0.496 0.00 0.00 O +ATOM 215 H SER A 14 6.365 -4.227 0.848 0.00 0.00 H +ATOM 216 HA SER A 14 5.970 -5.909 -1.604 0.00 0.00 H +ATOM 217 1HB SER A 14 4.790 -3.226 -0.900 0.00 0.00 H +ATOM 218 2HB SER A 14 4.396 -4.200 -2.306 0.00 0.00 H +ATOM 219 HG SER A 14 3.597 -5.804 -0.924 0.00 0.00 H +ATOM 220 N GLY A 15 8.259 -3.794 -1.363 0.00 0.00 N +ATOM 221 CA GLY A 15 9.337 -3.046 -2.017 0.00 0.00 C +ATOM 222 C GLY A 15 8.945 -1.615 -2.403 0.00 0.00 C +ATOM 223 O GLY A 15 9.471 -1.083 -3.379 0.00 0.00 O +ATOM 224 H GLY A 15 8.370 -4.078 -0.400 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.194 -2.991 -1.346 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.646 -3.574 -2.921 0.00 0.00 H +ATOM 227 N ARG A 16 8.005 -1.001 -1.666 0.00 0.00 N +ATOM 228 CA ARG A 16 7.468 0.335 -1.947 0.00 0.00 C +ATOM 229 C ARG A 16 6.939 1.037 -0.683 0.00 0.00 C +ATOM 230 O ARG A 16 6.297 0.382 0.141 0.00 0.00 O +ATOM 231 CB ARG A 16 6.363 0.241 -3.014 0.00 0.00 C +ATOM 232 CG ARG A 16 5.268 -0.802 -2.713 0.00 0.00 C +ATOM 233 CD ARG A 16 4.161 -0.846 -3.770 0.00 0.00 C +ATOM 234 NE ARG A 16 4.681 -1.237 -5.095 0.00 0.00 N +ATOM 235 CZ ARG A 16 5.016 -0.436 -6.099 0.00 0.00 C +ATOM 236 NH1 ARG A 16 4.910 0.871 -6.014 0.00 0.00 N +ATOM 237 NH2 ARG A 16 5.479 -0.936 -7.220 0.00 0.00 N +ATOM 238 H ARG A 16 7.638 -1.499 -0.867 0.00 0.00 H +ATOM 239 HA ARG A 16 8.282 0.927 -2.362 0.00 0.00 H +ATOM 240 1HB ARG A 16 5.895 1.203 -3.097 0.00 0.00 H +ATOM 241 2HB ARG A 16 6.844 -0.019 -3.959 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.727 -1.771 -2.660 0.00 0.00 H +ATOM 243 2HG ARG A 16 4.810 -0.587 -1.750 0.00 0.00 H +ATOM 244 1HD ARG A 16 3.418 -1.558 -3.465 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.662 0.123 -3.814 0.00 0.00 H +ATOM 246 HE ARG A 16 4.831 -2.228 -5.227 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 4.571 1.257 -5.151 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 5.171 1.470 -6.773 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 5.580 -1.932 -7.319 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 5.740 -0.329 -7.975 0.00 0.00 H +ATOM 251 N PRO A 17 7.146 2.361 -0.541 0.00 0.00 N +ATOM 252 CA PRO A 17 6.642 3.137 0.592 0.00 0.00 C +ATOM 253 C PRO A 17 5.117 3.361 0.511 0.00 0.00 C +ATOM 254 O PRO A 17 4.532 3.158 -0.557 0.00 0.00 O +ATOM 255 CB PRO A 17 7.416 4.460 0.520 0.00 0.00 C +ATOM 256 CG PRO A 17 7.671 4.652 -0.972 0.00 0.00 C +ATOM 257 CD PRO A 17 7.829 3.228 -1.493 0.00 0.00 C +ATOM 258 HA PRO A 17 6.878 2.623 1.524 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.830 5.268 0.915 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.368 4.346 1.042 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.841 5.143 -1.443 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.569 5.244 -1.152 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.382 3.137 -2.464 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.886 2.963 -1.532 0.00 0.00 H +ATOM 265 N PRO A 18 4.468 3.790 1.613 0.00 0.00 N +ATOM 266 CA PRO A 18 3.035 4.076 1.629 0.00 0.00 C +ATOM 267 C PRO A 18 2.678 5.275 0.730 0.00 0.00 C +ATOM 268 O PRO A 18 3.501 6.177 0.557 0.00 0.00 O +ATOM 269 CB PRO A 18 2.681 4.342 3.098 0.00 0.00 C +ATOM 270 CG PRO A 18 3.998 4.812 3.711 0.00 0.00 C +ATOM 271 CD PRO A 18 5.049 4.030 2.928 0.00 0.00 C +ATOM 272 HA PRO A 18 2.502 3.188 1.294 0.00 0.00 H +ATOM 273 1HB PRO A 18 1.929 5.103 3.178 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.369 3.411 3.573 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.128 5.869 3.579 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.048 4.597 4.778 0.00 0.00 H +ATOM 277 1HD PRO A 18 5.952 4.603 2.839 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.240 3.074 3.417 0.00 0.00 H +ATOM 279 N PRO A 19 1.456 5.312 0.158 0.00 0.00 N +ATOM 280 CA PRO A 19 1.020 6.389 -0.730 0.00 0.00 C +ATOM 281 C PRO A 19 0.573 7.658 0.014 0.00 0.00 C +ATOM 282 O PRO A 19 0.781 8.756 -0.501 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.147 5.799 -1.525 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.739 4.750 -0.582 0.00 0.00 C +ATOM 285 CD PRO A 19 0.461 4.252 0.217 0.00 0.00 C +ATOM 286 HA PRO A 19 1.824 6.660 -1.417 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.871 6.555 -1.758 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.235 5.311 -2.422 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.472 5.190 0.066 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.196 3.933 -1.136 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.178 4.064 1.235 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.863 3.356 -0.255 0.00 0.00 H +ATOM 293 N SER A 20 -0.071 7.506 1.180 0.00 0.00 N +ATOM 294 CA SER A 20 -0.495 8.598 2.070 0.00 0.00 C +ATOM 295 C SER A 20 0.609 8.944 3.064 0.00 0.00 C +ATOM 296 O SER A 20 0.894 10.155 3.181 0.00 0.00 O +ATOM 297 CB SER A 20 -1.736 8.215 2.879 0.00 0.00 C +ATOM 298 OG SER A 20 -2.830 7.879 2.044 0.00 0.00 O +ATOM 299 OXT SER A 20 1.084 7.996 3.730 0.00 0.00 O +ATOM 300 H SER A 20 -0.157 6.569 1.538 0.00 0.00 H +ATOM 301 HA SER A 20 -0.699 9.493 1.486 0.00 0.00 H +ATOM 302 1HB SER A 20 -1.500 7.370 3.497 0.00 0.00 H +ATOM 303 2HB SER A 20 -2.011 9.052 3.523 0.00 0.00 H +ATOM 304 HG SER A 20 -3.169 8.700 1.678 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 23 +ATOM 1 N ASN A 1 -8.995 5.512 -1.807 0.00 0.00 N +ATOM 2 CA ASN A 1 -8.139 5.500 -0.596 0.00 0.00 C +ATOM 3 C ASN A 1 -6.657 5.213 -0.847 0.00 0.00 C +ATOM 4 O ASN A 1 -5.857 5.704 -0.062 0.00 0.00 O +ATOM 5 CB ASN A 1 -8.684 4.564 0.498 0.00 0.00 C +ATOM 6 CG ASN A 1 -9.123 5.373 1.709 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -10.305 5.507 1.971 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -8.201 5.977 2.436 0.00 0.00 N +ATOM 9 1H ASN A 1 -8.610 6.132 -2.507 0.00 0.00 H +ATOM 10 2H ASN A 1 -9.086 4.582 -2.189 0.00 0.00 H +ATOM 11 3H ASN A 1 -9.920 5.841 -1.561 0.00 0.00 H +ATOM 12 HA ASN A 1 -8.157 6.511 -0.184 0.00 0.00 H +ATOM 13 1HB ASN A 1 -9.524 4.019 0.112 0.00 0.00 H +ATOM 14 2HB ASN A 1 -7.920 3.855 0.818 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -7.210 5.924 2.252 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -8.568 6.492 3.222 0.00 0.00 H +ATOM 17 N LEU A 2 -6.287 4.419 -1.870 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.918 3.992 -2.233 0.00 0.00 C +ATOM 19 C LEU A 2 -4.198 3.117 -1.189 0.00 0.00 C +ATOM 20 O LEU A 2 -3.649 2.074 -1.544 0.00 0.00 O +ATOM 21 CB LEU A 2 -4.033 5.181 -2.661 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.577 5.992 -3.859 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -5.182 7.328 -3.410 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -3.464 6.283 -4.867 0.00 0.00 C +ATOM 25 H LEU A 2 -6.993 4.011 -2.461 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.014 3.355 -3.115 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.937 5.845 -1.824 0.00 0.00 H +ATOM 28 2HB LEU A 2 -3.061 4.766 -2.935 0.00 0.00 H +ATOM 29 HG LEU A 2 -5.348 5.414 -4.371 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -6.031 7.162 -2.754 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -4.432 7.916 -2.879 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -5.517 7.893 -4.282 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -2.669 6.860 -4.395 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -3.056 5.346 -5.245 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -3.867 6.848 -5.709 0.00 0.00 H +ATOM 36 N TYR A 3 -4.220 3.498 0.091 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.550 2.790 1.185 0.00 0.00 C +ATOM 38 C TYR A 3 -3.980 1.315 1.283 0.00 0.00 C +ATOM 39 O TYR A 3 -3.150 0.440 1.515 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.809 3.544 2.496 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.752 3.301 3.554 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.653 4.178 3.655 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.869 2.215 4.443 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.683 3.985 4.655 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.899 2.018 5.443 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.812 2.911 5.561 0.00 0.00 C +ATOM 47 OH TYR A 3 0.085 2.742 6.568 0.00 0.00 O +ATOM 48 H TYR A 3 -4.660 4.395 0.286 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.478 2.809 0.991 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.840 4.595 2.283 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.790 3.270 2.890 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.555 5.018 2.982 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.710 1.538 4.369 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.149 4.672 4.736 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.977 1.210 6.151 0.00 0.00 H +ATOM 56 HH TYR A 3 0.563 3.552 6.750 0.00 0.00 H +ATOM 57 N ILE A 4 -5.264 1.030 1.024 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.827 -0.326 0.952 0.00 0.00 C +ATOM 59 C ILE A 4 -5.114 -1.151 -0.131 0.00 0.00 C +ATOM 60 O ILE A 4 -4.658 -2.257 0.147 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.356 -0.272 0.705 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.110 0.581 1.757 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.947 -1.695 0.687 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -9.451 1.106 1.228 0.00 0.00 C +ATOM 65 H ILE A 4 -5.870 1.816 0.855 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.652 -0.820 1.909 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.515 0.178 -0.278 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -8.294 -0.024 2.624 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.523 1.453 2.040 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.530 -2.276 -0.135 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.726 -2.202 1.628 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.028 -1.659 0.555 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -9.295 1.636 0.288 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -10.147 0.285 1.062 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.883 1.794 1.955 0.00 0.00 H +ATOM 76 N GLN A 5 -4.980 -0.613 -1.354 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.248 -1.254 -2.452 0.00 0.00 C +ATOM 78 C GLN A 5 -2.764 -1.451 -2.115 0.00 0.00 C +ATOM 79 O GLN A 5 -2.210 -2.510 -2.406 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.397 -0.444 -3.752 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.780 -0.585 -4.421 0.00 0.00 C +ATOM 82 CD GLN A 5 -5.677 -1.049 -5.874 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -4.908 -0.532 -6.667 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -6.453 -2.034 -6.287 0.00 0.00 N +ATOM 85 H GLN A 5 -5.284 0.340 -1.486 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.665 -2.247 -2.623 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.235 0.592 -3.525 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.627 -0.786 -4.446 0.00 0.00 H +ATOM 89 1HG GLN A 5 -6.358 -1.301 -3.870 0.00 0.00 H +ATOM 90 2HG GLN A 5 -6.280 0.383 -4.410 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -7.135 -2.486 -5.703 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -6.309 -2.278 -7.253 0.00 0.00 H +ATOM 93 N TRP A 6 -2.122 -0.471 -1.467 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.752 -0.626 -0.970 0.00 0.00 C +ATOM 95 C TRP A 6 -0.626 -1.773 0.051 0.00 0.00 C +ATOM 96 O TRP A 6 0.275 -2.606 -0.073 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.246 0.708 -0.409 0.00 0.00 C +ATOM 98 CG TRP A 6 1.122 0.638 0.187 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.283 0.580 -0.505 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.498 0.590 1.599 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.337 0.446 0.374 0.00 0.00 N +ATOM 102 CE2 TRP A 6 2.919 0.485 1.681 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.791 0.638 2.820 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.609 0.442 2.898 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.472 0.592 4.050 0.00 0.00 C +ATOM 106 CH2 TRP A 6 2.875 0.504 4.093 0.00 0.00 C +ATOM 107 H TRP A 6 -2.627 0.394 -1.292 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.116 -0.900 -1.810 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.230 1.425 -1.207 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.932 1.060 0.358 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.377 0.619 -1.579 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.319 0.364 0.099 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.286 0.722 2.803 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.686 0.366 2.903 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 0.916 0.637 4.976 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.385 0.485 5.046 0.00 0.00 H +ATOM 117 N LEU A 7 -1.546 -1.866 1.019 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.600 -2.993 1.954 0.00 0.00 C +ATOM 119 C LEU A 7 -1.891 -4.331 1.257 0.00 0.00 C +ATOM 120 O LEU A 7 -1.258 -5.322 1.617 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.629 -2.736 3.069 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.255 -1.624 4.066 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.410 -1.464 5.059 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -0.975 -1.930 4.852 0.00 0.00 C +ATOM 125 H LEU A 7 -2.238 -1.124 1.101 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.616 -3.103 2.408 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.559 -2.467 2.606 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.758 -3.662 3.632 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.117 -0.684 3.539 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.330 -1.232 4.522 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.546 -2.384 5.627 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.198 -0.653 5.753 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.059 -2.897 5.349 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.117 -1.940 4.182 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.809 -1.154 5.600 0.00 0.00 H +ATOM 136 N LYS A 8 -2.780 -4.375 0.246 0.00 0.00 N +ATOM 137 CA LYS A 8 -3.068 -5.596 -0.534 0.00 0.00 C +ATOM 138 C LYS A 8 -1.816 -6.219 -1.151 0.00 0.00 C +ATOM 139 O LYS A 8 -1.740 -7.439 -1.237 0.00 0.00 O +ATOM 140 CB LYS A 8 -4.081 -5.335 -1.662 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.498 -4.986 -1.175 0.00 0.00 C +ATOM 142 CD LYS A 8 -6.576 -5.917 -1.747 0.00 0.00 C +ATOM 143 CE LYS A 8 -6.443 -7.334 -1.176 0.00 0.00 C +ATOM 144 NZ LYS A 8 -7.563 -8.199 -1.611 0.00 0.00 N +ATOM 145 H LYS A 8 -3.304 -3.525 0.051 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.475 -6.350 0.141 0.00 0.00 H +ATOM 147 1HB LYS A 8 -3.719 -4.518 -2.256 0.00 0.00 H +ATOM 148 2HB LYS A 8 -4.124 -6.228 -2.289 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.519 -5.056 -0.105 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.730 -3.973 -1.499 0.00 0.00 H +ATOM 151 1HD LYS A 8 -7.544 -5.528 -1.496 0.00 0.00 H +ATOM 152 2HD LYS A 8 -6.493 -5.943 -2.836 0.00 0.00 H +ATOM 153 1HE LYS A 8 -5.519 -7.762 -1.515 0.00 0.00 H +ATOM 154 2HE LYS A 8 -6.423 -7.269 -0.084 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -8.442 -7.832 -1.266 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -7.603 -8.242 -2.621 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -7.442 -9.138 -1.253 0.00 0.00 H +ATOM 158 N ASP A 9 -0.849 -5.393 -1.556 0.00 0.00 N +ATOM 159 CA ASP A 9 0.436 -5.853 -2.083 0.00 0.00 C +ATOM 160 C ASP A 9 1.332 -6.506 -1.009 0.00 0.00 C +ATOM 161 O ASP A 9 2.223 -7.275 -1.345 0.00 0.00 O +ATOM 162 CB ASP A 9 1.145 -4.662 -2.744 0.00 0.00 C +ATOM 163 CG ASP A 9 2.097 -5.123 -3.846 0.00 0.00 C +ATOM 164 OD1 ASP A 9 1.661 -5.116 -5.015 0.00 0.00 O +ATOM 165 OD2 ASP A 9 3.259 -5.441 -3.507 0.00 0.00 O +ATOM 166 H ASP A 9 -1.027 -4.396 -1.508 0.00 0.00 H +ATOM 167 HA ASP A 9 0.243 -6.603 -2.852 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.408 -4.009 -3.170 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.699 -4.094 -1.991 0.00 0.00 H +ATOM 170 N GLY A 10 1.085 -6.233 0.280 0.00 0.00 N +ATOM 171 CA GLY A 10 1.935 -6.630 1.406 0.00 0.00 C +ATOM 172 C GLY A 10 2.538 -5.448 2.178 0.00 0.00 C +ATOM 173 O GLY A 10 3.381 -5.658 3.052 0.00 0.00 O +ATOM 174 H GLY A 10 0.224 -5.740 0.500 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.338 -7.217 2.103 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.755 -7.257 1.056 0.00 0.00 H +ATOM 177 N GLY A 11 2.139 -4.205 1.865 0.00 0.00 N +ATOM 178 CA GLY A 11 2.660 -3.003 2.510 0.00 0.00 C +ATOM 179 C GLY A 11 4.193 -2.919 2.402 0.00 0.00 C +ATOM 180 O GLY A 11 4.722 -3.051 1.294 0.00 0.00 O +ATOM 181 H GLY A 11 1.481 -4.078 1.104 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.230 -2.129 2.025 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.339 -3.009 3.550 0.00 0.00 H +ATOM 184 N PRO A 12 4.936 -2.732 3.516 0.00 0.00 N +ATOM 185 CA PRO A 12 6.401 -2.697 3.498 0.00 0.00 C +ATOM 186 C PRO A 12 7.057 -3.980 2.962 0.00 0.00 C +ATOM 187 O PRO A 12 8.194 -3.921 2.498 0.00 0.00 O +ATOM 188 CB PRO A 12 6.843 -2.444 4.945 0.00 0.00 C +ATOM 189 CG PRO A 12 5.600 -1.887 5.633 0.00 0.00 C +ATOM 190 CD PRO A 12 4.459 -2.571 4.884 0.00 0.00 C +ATOM 191 HA PRO A 12 6.718 -1.858 2.877 0.00 0.00 H +ATOM 192 1HB PRO A 12 7.157 -3.358 5.411 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.673 -1.736 4.990 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.587 -2.145 6.675 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.548 -0.809 5.478 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.243 -3.527 5.321 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.561 -1.958 4.940 0.00 0.00 H +ATOM 198 N SER A 13 6.364 -5.132 2.996 0.00 0.00 N +ATOM 199 CA SER A 13 6.922 -6.427 2.577 0.00 0.00 C +ATOM 200 C SER A 13 7.348 -6.452 1.106 0.00 0.00 C +ATOM 201 O SER A 13 8.273 -7.185 0.760 0.00 0.00 O +ATOM 202 CB SER A 13 5.902 -7.544 2.812 0.00 0.00 C +ATOM 203 OG SER A 13 6.513 -8.805 2.628 0.00 0.00 O +ATOM 204 H SER A 13 5.404 -5.115 3.326 0.00 0.00 H +ATOM 205 HA SER A 13 7.802 -6.636 3.185 0.00 0.00 H +ATOM 206 1HB SER A 13 5.525 -7.475 3.814 0.00 0.00 H +ATOM 207 2HB SER A 13 5.073 -7.436 2.110 0.00 0.00 H +ATOM 208 HG SER A 13 6.978 -8.809 1.779 0.00 0.00 H +ATOM 209 N SER A 14 6.688 -5.663 0.253 0.00 0.00 N +ATOM 210 CA SER A 14 7.033 -5.491 -1.164 0.00 0.00 C +ATOM 211 C SER A 14 8.036 -4.355 -1.407 0.00 0.00 C +ATOM 212 O SER A 14 8.270 -3.979 -2.556 0.00 0.00 O +ATOM 213 CB SER A 14 5.763 -5.217 -1.973 0.00 0.00 C +ATOM 214 OG SER A 14 4.936 -6.345 -2.040 0.00 0.00 O +ATOM 215 H SER A 14 5.903 -5.135 0.612 0.00 0.00 H +ATOM 216 HA SER A 14 7.475 -6.413 -1.545 0.00 0.00 H +ATOM 217 1HB SER A 14 5.221 -4.416 -1.508 0.00 0.00 H +ATOM 218 2HB SER A 14 6.026 -4.948 -2.995 0.00 0.00 H +ATOM 219 HG SER A 14 4.164 -6.059 -2.655 0.00 0.00 H +ATOM 220 N GLY A 15 8.590 -3.733 -0.358 0.00 0.00 N +ATOM 221 CA GLY A 15 9.577 -2.650 -0.433 0.00 0.00 C +ATOM 222 C GLY A 15 9.029 -1.291 -0.893 0.00 0.00 C +ATOM 223 O GLY A 15 9.565 -0.255 -0.498 0.00 0.00 O +ATOM 224 H GLY A 15 8.346 -4.054 0.578 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.022 -2.519 0.554 0.00 0.00 H +ATOM 226 2HA GLY A 15 10.370 -2.944 -1.121 0.00 0.00 H +ATOM 227 N ARG A 16 7.961 -1.275 -1.702 0.00 0.00 N +ATOM 228 CA ARG A 16 7.253 -0.068 -2.152 0.00 0.00 C +ATOM 229 C ARG A 16 6.758 0.782 -0.961 0.00 0.00 C +ATOM 230 O ARG A 16 6.062 0.249 -0.094 0.00 0.00 O +ATOM 231 CB ARG A 16 6.114 -0.429 -3.128 0.00 0.00 C +ATOM 232 CG ARG A 16 5.073 -1.437 -2.599 0.00 0.00 C +ATOM 233 CD ARG A 16 4.058 -1.882 -3.667 0.00 0.00 C +ATOM 234 NE ARG A 16 2.925 -0.944 -3.816 0.00 0.00 N +ATOM 235 CZ ARG A 16 2.827 0.118 -4.610 0.00 0.00 C +ATOM 236 NH1 ARG A 16 3.797 0.480 -5.418 0.00 0.00 N +ATOM 237 NH2 ARG A 16 1.736 0.848 -4.603 0.00 0.00 N +ATOM 238 H ARG A 16 7.673 -2.184 -2.046 0.00 0.00 H +ATOM 239 HA ARG A 16 7.981 0.515 -2.712 0.00 0.00 H +ATOM 240 1HB ARG A 16 5.597 0.477 -3.381 0.00 0.00 H +ATOM 241 2HB ARG A 16 6.567 -0.849 -4.028 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.592 -2.305 -2.239 0.00 0.00 H +ATOM 243 2HG ARG A 16 4.537 -1.022 -1.749 0.00 0.00 H +ATOM 244 1HD ARG A 16 4.565 -1.958 -4.610 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.649 -2.842 -3.350 0.00 0.00 H +ATOM 246 HE ARG A 16 2.106 -1.187 -3.286 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 4.617 -0.096 -5.446 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 3.713 1.284 -6.011 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 0.947 0.584 -4.042 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 1.678 1.660 -5.191 0.00 0.00 H +ATOM 251 N PRO A 17 7.067 2.094 -0.905 0.00 0.00 N +ATOM 252 CA PRO A 17 6.620 2.967 0.182 0.00 0.00 C +ATOM 253 C PRO A 17 5.099 3.227 0.122 0.00 0.00 C +ATOM 254 O PRO A 17 4.486 3.009 -0.928 0.00 0.00 O +ATOM 255 CB PRO A 17 7.427 4.260 0.005 0.00 0.00 C +ATOM 256 CG PRO A 17 7.667 4.322 -1.501 0.00 0.00 C +ATOM 257 CD PRO A 17 7.835 2.854 -1.882 0.00 0.00 C +ATOM 258 HA PRO A 17 6.870 2.512 1.140 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.867 5.112 0.340 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.385 4.162 0.519 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.828 4.758 -2.008 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.552 4.908 -1.749 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.456 2.680 -2.871 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.888 2.571 -1.812 0.00 0.00 H +ATOM 265 N PRO A 18 4.480 3.698 1.223 0.00 0.00 N +ATOM 266 CA PRO A 18 3.051 4.007 1.257 0.00 0.00 C +ATOM 267 C PRO A 18 2.699 5.236 0.396 0.00 0.00 C +ATOM 268 O PRO A 18 3.570 6.059 0.111 0.00 0.00 O +ATOM 269 CB PRO A 18 2.722 4.232 2.738 0.00 0.00 C +ATOM 270 CG PRO A 18 4.041 4.721 3.329 0.00 0.00 C +ATOM 271 CD PRO A 18 5.086 3.950 2.524 0.00 0.00 C +ATOM 272 HA PRO A 18 2.496 3.146 0.892 0.00 0.00 H +ATOM 273 1HB PRO A 18 1.954 4.972 2.852 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.449 3.284 3.200 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.155 5.779 3.195 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.113 4.505 4.395 0.00 0.00 H +ATOM 277 1HD PRO A 18 5.979 4.535 2.413 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.300 2.999 3.013 0.00 0.00 H +ATOM 279 N PRO A 19 1.420 5.393 -0.004 0.00 0.00 N +ATOM 280 CA PRO A 19 0.957 6.533 -0.802 0.00 0.00 C +ATOM 281 C PRO A 19 0.749 7.823 0.014 0.00 0.00 C +ATOM 282 O PRO A 19 0.677 8.899 -0.575 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.367 6.064 -1.415 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.913 5.086 -0.375 0.00 0.00 C +ATOM 285 CD PRO A 19 0.348 4.422 0.169 0.00 0.00 C +ATOM 286 HA PRO A 19 1.669 6.748 -1.599 0.00 0.00 H +ATOM 287 1HB PRO A 19 -1.038 6.889 -1.556 0.00 0.00 H +ATOM 288 2HB PRO A 19 -0.164 5.530 -2.346 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.441 5.605 0.402 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.584 4.357 -0.825 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.225 4.183 1.208 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.576 3.535 -0.421 0.00 0.00 H +ATOM 293 N SER A 20 0.622 7.704 1.342 0.00 0.00 N +ATOM 294 CA SER A 20 0.537 8.783 2.335 0.00 0.00 C +ATOM 295 C SER A 20 1.931 9.218 2.798 0.00 0.00 C +ATOM 296 O SER A 20 2.563 8.335 3.437 0.00 0.00 O +ATOM 297 CB SER A 20 -0.247 8.262 3.545 0.00 0.00 C +ATOM 298 OG SER A 20 0.531 7.207 4.069 0.00 0.00 O +ATOM 299 OXT SER A 20 2.277 10.398 2.599 0.00 0.00 O +ATOM 300 H SER A 20 0.701 6.779 1.733 0.00 0.00 H +ATOM 301 HA SER A 20 0.039 9.654 1.908 0.00 0.00 H +ATOM 302 1HB SER A 20 -0.369 9.038 4.276 0.00 0.00 H +ATOM 303 2HB SER A 20 -1.237 7.911 3.252 0.00 0.00 H +ATOM 304 HG SER A 20 1.480 7.561 3.895 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 24 +ATOM 1 N ASN A 1 -6.292 7.385 1.128 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.232 6.863 0.107 0.00 0.00 C +ATOM 3 C ASN A 1 -6.739 5.538 -0.485 0.00 0.00 C +ATOM 4 O ASN A 1 -7.431 4.543 -0.336 0.00 0.00 O +ATOM 5 CB ASN A 1 -7.545 7.923 -0.975 0.00 0.00 C +ATOM 6 CG ASN A 1 -6.313 8.297 -1.796 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -5.208 8.306 -1.270 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -6.440 8.526 -3.087 0.00 0.00 N +ATOM 9 1H ASN A 1 -6.040 6.659 1.782 0.00 0.00 H +ATOM 10 2H ASN A 1 -5.460 7.735 0.662 0.00 0.00 H +ATOM 11 3H ASN A 1 -6.719 8.150 1.634 0.00 0.00 H +ATOM 12 HA ASN A 1 -8.173 6.624 0.607 0.00 0.00 H +ATOM 13 1HB ASN A 1 -8.294 7.530 -1.636 0.00 0.00 H +ATOM 14 2HB ASN A 1 -7.929 8.825 -0.499 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -7.324 8.491 -3.570 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -5.584 8.752 -3.571 0.00 0.00 H +ATOM 17 N LEU A 2 -5.556 5.496 -1.115 0.00 0.00 N +ATOM 18 CA LEU A 2 -5.032 4.330 -1.843 0.00 0.00 C +ATOM 19 C LEU A 2 -4.313 3.290 -0.955 0.00 0.00 C +ATOM 20 O LEU A 2 -3.853 2.259 -1.446 0.00 0.00 O +ATOM 21 CB LEU A 2 -4.138 4.841 -3.003 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.722 4.651 -4.418 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -4.894 3.173 -4.766 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -6.050 5.386 -4.636 0.00 0.00 C +ATOM 25 H LEU A 2 -5.044 6.368 -1.237 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.880 3.796 -2.268 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.967 5.890 -2.853 0.00 0.00 H +ATOM 28 2HB LEU A 2 -3.179 4.327 -2.975 0.00 0.00 H +ATOM 29 HG LEU A 2 -4.002 5.061 -5.126 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -3.966 2.642 -4.555 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -5.713 2.736 -4.196 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -5.117 3.069 -5.827 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -6.733 5.221 -3.804 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -5.855 6.450 -4.745 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -6.526 5.028 -5.550 0.00 0.00 H +ATOM 36 N TYR A 3 -4.243 3.530 0.360 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.536 2.698 1.337 0.00 0.00 C +ATOM 38 C TYR A 3 -3.999 1.230 1.340 0.00 0.00 C +ATOM 39 O TYR A 3 -3.180 0.335 1.524 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.688 3.329 2.730 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.527 3.057 3.667 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.478 3.993 3.769 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.504 1.888 4.455 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.422 3.773 4.671 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.449 1.665 5.360 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.410 2.617 5.478 0.00 0.00 C +ATOM 47 OH TYR A 3 0.592 2.435 6.380 0.00 0.00 O +ATOM 48 H TYR A 3 -4.647 4.393 0.678 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.476 2.708 1.078 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.781 4.391 2.610 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.613 2.981 3.190 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.485 4.893 3.169 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.302 1.165 4.368 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.377 4.493 4.774 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.435 0.773 5.967 0.00 0.00 H +ATOM 56 HH TYR A 3 0.371 1.780 7.044 0.00 0.00 H +ATOM 57 N ILE A 4 -5.291 0.971 1.083 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.855 -0.385 0.970 0.00 0.00 C +ATOM 59 C ILE A 4 -5.185 -1.167 -0.172 0.00 0.00 C +ATOM 60 O ILE A 4 -4.825 -2.331 0.000 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.390 -0.331 0.775 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.107 0.494 1.877 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.991 -1.748 0.746 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.694 1.795 1.319 0.00 0.00 C +ATOM 65 H ILE A 4 -5.903 1.762 0.942 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.647 -0.919 1.898 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.594 0.123 -0.197 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -8.901 -0.096 2.292 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.417 0.733 2.687 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.583 -2.322 -0.085 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.771 -2.267 1.681 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.072 -1.688 0.616 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.897 2.395 0.886 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.436 1.569 0.553 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.171 2.357 2.121 0.00 0.00 H +ATOM 76 N GLN A 5 -4.990 -0.524 -1.331 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.287 -1.099 -2.478 0.00 0.00 C +ATOM 78 C GLN A 5 -2.828 -1.408 -2.125 0.00 0.00 C +ATOM 79 O GLN A 5 -2.375 -2.526 -2.353 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.383 -0.141 -3.683 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.134 -0.729 -4.885 0.00 0.00 C +ATOM 82 CD GLN A 5 -6.640 -0.793 -4.645 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -7.380 0.135 -4.919 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -7.150 -1.887 -4.116 0.00 0.00 N +ATOM 85 H GLN A 5 -5.215 0.461 -1.367 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.756 -2.048 -2.731 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.893 0.749 -3.368 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.380 0.134 -4.013 0.00 0.00 H +ATOM 89 1HG GLN A 5 -4.946 -0.115 -5.745 0.00 0.00 H +ATOM 90 2HG GLN A 5 -4.744 -1.721 -5.116 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -6.566 -2.656 -3.852 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -8.148 -1.839 -3.996 0.00 0.00 H +ATOM 93 N TRP A 6 -2.121 -0.454 -1.511 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.744 -0.663 -1.057 0.00 0.00 C +ATOM 95 C TRP A 6 -0.613 -1.790 -0.020 0.00 0.00 C +ATOM 96 O TRP A 6 0.331 -2.579 -0.067 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.201 0.655 -0.509 0.00 0.00 C +ATOM 98 CG TRP A 6 1.191 0.564 0.027 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.317 0.549 -0.722 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.627 0.427 1.415 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.412 0.401 0.105 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.049 0.343 1.428 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.972 0.368 2.666 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.794 0.234 2.609 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.709 0.249 3.860 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.114 0.197 3.837 0.00 0.00 C +ATOM 107 H TRP A 6 -2.569 0.443 -1.359 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.136 -0.952 -1.917 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.211 1.379 -1.301 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.855 1.013 0.287 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.345 0.630 -1.800 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.387 0.366 -0.203 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.106 0.426 2.698 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.873 0.181 2.560 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.192 0.211 4.808 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.670 0.129 4.761 0.00 0.00 H +ATOM 117 N LEU A 7 -1.578 -1.920 0.901 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.631 -3.070 1.801 0.00 0.00 C +ATOM 119 C LEU A 7 -1.843 -4.394 1.050 0.00 0.00 C +ATOM 120 O LEU A 7 -1.191 -5.372 1.418 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.686 -2.859 2.899 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.268 -1.863 4.000 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.426 -1.718 4.994 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.023 -2.315 4.775 0.00 0.00 C +ATOM 125 H LEU A 7 -2.292 -1.197 0.964 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.656 -3.165 2.275 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.583 -2.492 2.437 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.886 -3.821 3.373 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.065 -0.889 3.560 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.316 -1.368 4.472 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.638 -2.679 5.461 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.167 -0.998 5.769 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.138 -3.351 5.097 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.138 -2.227 4.147 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.876 -1.684 5.651 0.00 0.00 H +ATOM 136 N LYS A 8 -2.657 -4.444 -0.024 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.775 -5.659 -0.860 0.00 0.00 C +ATOM 138 C LYS A 8 -1.440 -6.118 -1.450 0.00 0.00 C +ATOM 139 O LYS A 8 -1.240 -7.322 -1.591 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.774 -5.527 -2.021 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.249 -5.395 -1.620 0.00 0.00 C +ATOM 142 CD LYS A 8 -6.167 -6.088 -2.648 0.00 0.00 C +ATOM 143 CE LYS A 8 -7.424 -5.268 -2.953 0.00 0.00 C +ATOM 144 NZ LYS A 8 -8.590 -6.134 -3.235 0.00 0.00 N +ATOM 145 H LYS A 8 -3.174 -3.604 -0.275 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.108 -6.475 -0.218 0.00 0.00 H +ATOM 147 1HB LYS A 8 -3.507 -4.656 -2.587 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.662 -6.434 -2.619 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.393 -5.849 -0.659 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.497 -4.337 -1.541 0.00 0.00 H +ATOM 151 1HD LYS A 8 -5.619 -6.230 -3.559 0.00 0.00 H +ATOM 152 2HD LYS A 8 -6.435 -7.067 -2.249 0.00 0.00 H +ATOM 153 1HE LYS A 8 -7.648 -4.648 -2.106 0.00 0.00 H +ATOM 154 2HE LYS A 8 -7.213 -4.642 -3.824 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -8.371 -6.792 -3.971 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -8.842 -6.653 -2.403 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -9.385 -5.577 -3.521 0.00 0.00 H +ATOM 158 N ASP A 9 -0.520 -5.196 -1.760 0.00 0.00 N +ATOM 159 CA ASP A 9 0.824 -5.550 -2.228 0.00 0.00 C +ATOM 160 C ASP A 9 1.682 -6.246 -1.149 0.00 0.00 C +ATOM 161 O ASP A 9 2.738 -6.791 -1.479 0.00 0.00 O +ATOM 162 CB ASP A 9 1.569 -4.302 -2.729 0.00 0.00 C +ATOM 163 CG ASP A 9 0.926 -3.620 -3.934 0.00 0.00 C +ATOM 164 OD1 ASP A 9 0.770 -4.314 -4.963 0.00 0.00 O +ATOM 165 OD2 ASP A 9 0.694 -2.393 -3.841 0.00 0.00 O +ATOM 166 H ASP A 9 -0.774 -4.217 -1.668 0.00 0.00 H +ATOM 167 HA ASP A 9 0.732 -6.246 -3.065 0.00 0.00 H +ATOM 168 1HB ASP A 9 1.611 -3.592 -1.925 0.00 0.00 H +ATOM 169 2HB ASP A 9 2.563 -4.606 -3.037 0.00 0.00 H +ATOM 170 N GLY A 10 1.266 -6.215 0.128 0.00 0.00 N +ATOM 171 CA GLY A 10 2.015 -6.734 1.274 0.00 0.00 C +ATOM 172 C GLY A 10 2.595 -5.646 2.186 0.00 0.00 C +ATOM 173 O GLY A 10 3.441 -5.959 3.033 0.00 0.00 O +ATOM 174 H GLY A 10 0.348 -5.819 0.317 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.343 -7.348 1.874 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.832 -7.371 0.933 0.00 0.00 H +ATOM 177 N GLY A 11 2.188 -4.378 2.015 0.00 0.00 N +ATOM 178 CA GLY A 11 2.682 -3.258 2.815 0.00 0.00 C +ATOM 179 C GLY A 11 4.216 -3.151 2.773 0.00 0.00 C +ATOM 180 O GLY A 11 4.797 -3.293 1.691 0.00 0.00 O +ATOM 181 H GLY A 11 1.532 -4.174 1.270 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.262 -2.332 2.425 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.330 -3.391 3.837 0.00 0.00 H +ATOM 184 N PRO A 12 4.904 -2.935 3.918 0.00 0.00 N +ATOM 185 CA PRO A 12 6.365 -2.823 3.965 0.00 0.00 C +ATOM 186 C PRO A 12 7.102 -4.015 3.335 0.00 0.00 C +ATOM 187 O PRO A 12 8.165 -3.833 2.746 0.00 0.00 O +ATOM 188 CB PRO A 12 6.736 -2.681 5.447 0.00 0.00 C +ATOM 189 CG PRO A 12 5.452 -2.189 6.112 0.00 0.00 C +ATOM 190 CD PRO A 12 4.353 -2.826 5.263 0.00 0.00 C +ATOM 191 HA PRO A 12 6.658 -1.915 3.438 0.00 0.00 H +ATOM 192 1HB PRO A 12 7.038 -3.626 5.856 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.554 -1.973 5.589 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.394 -2.523 7.130 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.394 -1.103 6.036 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.102 -3.797 5.644 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.456 -2.209 5.293 0.00 0.00 H +ATOM 198 N SER A 13 6.528 -5.228 3.414 0.00 0.00 N +ATOM 199 CA SER A 13 7.138 -6.446 2.859 0.00 0.00 C +ATOM 200 C SER A 13 7.295 -6.407 1.333 0.00 0.00 C +ATOM 201 O SER A 13 8.174 -7.073 0.792 0.00 0.00 O +ATOM 202 CB SER A 13 6.348 -7.692 3.277 0.00 0.00 C +ATOM 203 OG SER A 13 5.118 -7.809 2.592 0.00 0.00 O +ATOM 204 H SER A 13 5.614 -5.292 3.842 0.00 0.00 H +ATOM 205 HA SER A 13 8.138 -6.537 3.280 0.00 0.00 H +ATOM 206 1HB SER A 13 6.942 -8.561 3.069 0.00 0.00 H +ATOM 207 2HB SER A 13 6.165 -7.667 4.352 0.00 0.00 H +ATOM 208 HG SER A 13 4.500 -7.079 2.847 0.00 0.00 H +ATOM 209 N SER A 14 6.489 -5.586 0.645 0.00 0.00 N +ATOM 210 CA SER A 14 6.548 -5.376 -0.801 0.00 0.00 C +ATOM 211 C SER A 14 7.615 -4.354 -1.227 0.00 0.00 C +ATOM 212 O SER A 14 7.779 -4.098 -2.420 0.00 0.00 O +ATOM 213 CB SER A 14 5.172 -4.906 -1.282 0.00 0.00 C +ATOM 214 OG SER A 14 4.768 -5.648 -2.411 0.00 0.00 O +ATOM 215 H SER A 14 5.813 -5.042 1.173 0.00 0.00 H +ATOM 216 HA SER A 14 6.781 -6.328 -1.284 0.00 0.00 H +ATOM 217 1HB SER A 14 4.456 -5.042 -0.494 0.00 0.00 H +ATOM 218 2HB SER A 14 5.202 -3.849 -1.527 0.00 0.00 H +ATOM 219 HG SER A 14 4.004 -6.211 -2.103 0.00 0.00 H +ATOM 220 N GLY A 15 8.309 -3.713 -0.277 0.00 0.00 N +ATOM 221 CA GLY A 15 9.390 -2.752 -0.512 0.00 0.00 C +ATOM 222 C GLY A 15 8.950 -1.376 -1.041 0.00 0.00 C +ATOM 223 O GLY A 15 9.569 -0.373 -0.689 0.00 0.00 O +ATOM 224 H GLY A 15 8.111 -3.947 0.692 0.00 0.00 H +ATOM 225 1HA GLY A 15 9.920 -2.595 0.428 0.00 0.00 H +ATOM 226 2HA GLY A 15 10.093 -3.179 -1.226 0.00 0.00 H +ATOM 227 N ARG A 16 7.896 -1.304 -1.867 0.00 0.00 N +ATOM 228 CA ARG A 16 7.317 -0.041 -2.355 0.00 0.00 C +ATOM 229 C ARG A 16 6.801 0.839 -1.194 0.00 0.00 C +ATOM 230 O ARG A 16 6.157 0.315 -0.283 0.00 0.00 O +ATOM 231 CB ARG A 16 6.215 -0.292 -3.405 0.00 0.00 C +ATOM 232 CG ARG A 16 5.119 -1.280 -2.965 0.00 0.00 C +ATOM 233 CD ARG A 16 3.913 -1.309 -3.915 0.00 0.00 C +ATOM 234 NE ARG A 16 4.266 -1.765 -5.273 0.00 0.00 N +ATOM 235 CZ ARG A 16 4.470 -3.012 -5.684 0.00 0.00 C +ATOM 236 NH1 ARG A 16 4.434 -4.046 -4.877 0.00 0.00 N +ATOM 237 NH2 ARG A 16 4.742 -3.246 -6.946 0.00 0.00 N +ATOM 238 H ARG A 16 7.511 -2.196 -2.163 0.00 0.00 H +ATOM 239 HA ARG A 16 8.125 0.496 -2.848 0.00 0.00 H +ATOM 240 1HB ARG A 16 5.747 0.647 -3.630 0.00 0.00 H +ATOM 241 2HB ARG A 16 6.683 -0.678 -4.311 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.544 -2.264 -2.923 0.00 0.00 H +ATOM 243 2HG ARG A 16 4.753 -1.013 -1.976 0.00 0.00 H +ATOM 244 1HD ARG A 16 3.174 -1.974 -3.511 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.485 -0.307 -3.974 0.00 0.00 H +ATOM 246 HE ARG A 16 4.286 -1.055 -5.983 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 4.241 -3.927 -3.896 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 4.571 -4.985 -5.203 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 4.784 -2.494 -7.608 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 4.878 -4.192 -7.246 0.00 0.00 H +ATOM 251 N PRO A 17 7.021 2.169 -1.222 0.00 0.00 N +ATOM 252 CA PRO A 17 6.564 3.076 -0.168 0.00 0.00 C +ATOM 253 C PRO A 17 5.035 3.273 -0.193 0.00 0.00 C +ATOM 254 O PRO A 17 4.408 3.044 -1.232 0.00 0.00 O +ATOM 255 CB PRO A 17 7.304 4.392 -0.436 0.00 0.00 C +ATOM 256 CG PRO A 17 7.488 4.390 -1.951 0.00 0.00 C +ATOM 257 CD PRO A 17 7.717 2.912 -2.265 0.00 0.00 C +ATOM 258 HA PRO A 17 6.863 2.681 0.803 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.718 5.234 -0.121 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.279 4.364 0.050 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.611 4.759 -2.447 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.336 5.002 -2.259 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.314 2.668 -3.229 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.783 2.685 -2.219 0.00 0.00 H +ATOM 265 N PRO A 18 4.420 3.714 0.924 0.00 0.00 N +ATOM 266 CA PRO A 18 2.979 3.943 0.997 0.00 0.00 C +ATOM 267 C PRO A 18 2.541 5.167 0.167 0.00 0.00 C +ATOM 268 O PRO A 18 3.300 6.129 0.038 0.00 0.00 O +ATOM 269 CB PRO A 18 2.670 4.129 2.486 0.00 0.00 C +ATOM 270 CG PRO A 18 3.976 4.683 3.053 0.00 0.00 C +ATOM 271 CD PRO A 18 5.042 3.977 2.213 0.00 0.00 C +ATOM 272 HA PRO A 18 2.469 3.052 0.638 0.00 0.00 H +ATOM 273 1HB PRO A 18 1.865 4.824 2.627 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.459 3.159 2.939 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.030 5.747 2.929 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.085 4.459 4.114 0.00 0.00 H +ATOM 277 1HD PRO A 18 5.901 4.608 2.092 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.310 3.030 2.683 0.00 0.00 H +ATOM 279 N PRO A 19 1.305 5.165 -0.369 0.00 0.00 N +ATOM 280 CA PRO A 19 0.753 6.266 -1.151 0.00 0.00 C +ATOM 281 C PRO A 19 0.318 7.409 -0.226 0.00 0.00 C +ATOM 282 O PRO A 19 -0.451 7.189 0.714 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.432 5.656 -1.908 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.932 4.559 -0.967 0.00 0.00 C +ATOM 285 CD PRO A 19 0.347 4.074 -0.285 0.00 0.00 C +ATOM 286 HA PRO A 19 1.493 6.630 -1.865 0.00 0.00 H +ATOM 287 1HB PRO A 19 -1.195 6.390 -2.081 0.00 0.00 H +ATOM 288 2HB PRO A 19 -0.073 5.200 -2.833 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.625 4.954 -0.249 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.416 3.748 -1.510 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.150 3.833 0.742 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.754 3.228 -0.832 0.00 0.00 H +ATOM 293 N SER A 20 0.793 8.629 -0.503 0.00 0.00 N +ATOM 294 CA SER A 20 0.416 9.847 0.221 0.00 0.00 C +ATOM 295 C SER A 20 0.407 11.090 -0.662 0.00 0.00 C +ATOM 296 O SER A 20 0.891 11.013 -1.811 0.00 0.00 O +ATOM 297 CB SER A 20 1.359 10.094 1.397 0.00 0.00 C +ATOM 298 OG SER A 20 0.787 11.196 2.067 0.00 0.00 O +ATOM 299 OXT SER A 20 -0.035 12.112 -0.078 0.00 0.00 O +ATOM 300 H SER A 20 1.371 8.782 -1.320 0.00 0.00 H +ATOM 301 HA SER A 20 -0.594 9.730 0.608 0.00 0.00 H +ATOM 302 1HB SER A 20 1.400 9.236 2.040 0.00 0.00 H +ATOM 303 2HB SER A 20 2.353 10.357 1.025 0.00 0.00 H +ATOM 304 HG SER A 20 0.387 11.733 1.311 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 25 +ATOM 1 N ASN A 1 -8.822 3.713 -1.688 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.636 4.584 -1.839 0.00 0.00 C +ATOM 3 C ASN A 1 -6.387 3.720 -2.050 0.00 0.00 C +ATOM 4 O ASN A 1 -6.449 2.520 -1.793 0.00 0.00 O +ATOM 5 CB ASN A 1 -7.493 5.546 -0.643 0.00 0.00 C +ATOM 6 CG ASN A 1 -6.684 6.775 -1.045 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -5.471 6.716 -1.147 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -7.325 7.882 -1.371 0.00 0.00 N +ATOM 9 1H ASN A 1 -8.903 3.106 -2.494 0.00 0.00 H +ATOM 10 2H ASN A 1 -8.709 3.131 -0.870 0.00 0.00 H +ATOM 11 3H ASN A 1 -9.662 4.268 -1.598 0.00 0.00 H +ATOM 12 HA ASN A 1 -7.770 5.186 -2.739 0.00 0.00 H +ATOM 13 1HB ASN A 1 -8.468 5.855 -0.319 0.00 0.00 H +ATOM 14 2HB ASN A 1 -6.990 5.041 0.185 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -8.323 8.004 -1.308 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -6.719 8.647 -1.627 0.00 0.00 H +ATOM 17 N LEU A 2 -5.276 4.311 -2.504 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.020 3.626 -2.831 0.00 0.00 C +ATOM 19 C LEU A 2 -3.471 2.838 -1.629 0.00 0.00 C +ATOM 20 O LEU A 2 -2.958 1.734 -1.800 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.012 4.674 -3.361 0.00 0.00 C +ATOM 22 CG LEU A 2 -2.196 4.219 -4.592 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -1.533 5.435 -5.247 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -1.091 3.204 -4.289 0.00 0.00 C +ATOM 25 H LEU A 2 -5.249 5.328 -2.518 0.00 0.00 H +ATOM 26 HA LEU A 2 -4.228 2.905 -3.623 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.558 5.557 -3.630 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.343 4.981 -2.561 0.00 0.00 H +ATOM 29 HG LEU A 2 -2.881 3.777 -5.315 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -2.296 6.145 -5.570 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -0.864 5.929 -4.541 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -0.962 5.119 -6.121 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -0.285 3.677 -3.730 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -1.483 2.363 -3.723 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -0.681 2.826 -5.224 0.00 0.00 H +ATOM 36 N TYR A 3 -3.666 3.358 -0.409 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.284 2.708 0.847 0.00 0.00 C +ATOM 38 C TYR A 3 -3.873 1.292 1.002 0.00 0.00 C +ATOM 39 O TYR A 3 -3.194 0.398 1.503 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.690 3.607 2.030 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.649 3.669 3.132 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.934 4.863 3.357 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.390 2.535 3.927 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.980 4.936 4.389 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.425 2.597 4.950 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.731 3.802 5.194 0.00 0.00 C +ATOM 47 OH TYR A 3 0.150 3.872 6.227 0.00 0.00 O +ATOM 48 H TYR A 3 -4.047 4.292 -0.362 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.198 2.613 0.856 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.852 4.601 1.660 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.632 3.256 2.454 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -2.110 5.742 2.747 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -2.935 1.619 3.761 0.00 0.00 H +ATOM 54 HE1 TYR A 3 -0.449 5.867 4.548 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.221 1.739 5.572 0.00 0.00 H +ATOM 56 HH TYR A 3 0.326 4.786 6.461 0.00 0.00 H +ATOM 57 N ILE A 4 -5.115 1.071 0.535 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.776 -0.242 0.562 0.00 0.00 C +ATOM 59 C ILE A 4 -5.002 -1.217 -0.330 0.00 0.00 C +ATOM 60 O ILE A 4 -4.614 -2.289 0.122 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.263 -0.143 0.130 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.048 0.841 1.030 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.919 -1.539 0.153 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -9.483 1.110 0.557 0.00 0.00 C +ATOM 65 H ILE A 4 -5.572 1.829 0.046 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.741 -0.629 1.581 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.305 0.225 -0.896 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -8.090 0.432 2.021 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.535 1.802 1.049 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.419 -2.213 -0.543 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.865 -1.964 1.157 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -8.963 -1.481 -0.153 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -9.492 1.320 -0.512 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -10.118 0.247 0.759 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.887 1.968 1.096 0.00 0.00 H +ATOM 76 N GLN A 5 -4.757 -0.824 -1.585 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.017 -1.607 -2.576 0.00 0.00 C +ATOM 78 C GLN A 5 -2.587 -1.900 -2.083 0.00 0.00 C +ATOM 79 O GLN A 5 -2.148 -3.047 -2.102 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.057 -0.847 -3.919 0.00 0.00 C +ATOM 81 CG GLN A 5 -4.071 -1.760 -5.155 0.00 0.00 C +ATOM 82 CD GLN A 5 -2.773 -2.524 -5.382 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -2.723 -3.734 -5.250 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -1.697 -1.854 -5.752 0.00 0.00 N +ATOM 85 H GLN A 5 -5.059 0.104 -1.844 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.528 -2.564 -2.697 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.942 -0.241 -3.937 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.227 -0.144 -3.981 0.00 0.00 H +ATOM 89 1HG GLN A 5 -4.865 -2.472 -5.038 0.00 0.00 H +ATOM 90 2HG GLN A 5 -4.268 -1.149 -6.038 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -1.694 -0.862 -5.911 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -0.889 -2.443 -5.884 0.00 0.00 H +ATOM 93 N TRP A 6 -1.898 -0.878 -1.557 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.578 -0.992 -0.936 0.00 0.00 C +ATOM 95 C TRP A 6 -0.552 -2.023 0.205 0.00 0.00 C +ATOM 96 O TRP A 6 0.292 -2.918 0.198 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.127 0.397 -0.466 0.00 0.00 C +ATOM 98 CG TRP A 6 1.249 0.448 0.122 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.402 0.437 -0.587 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.644 0.501 1.528 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.474 0.460 0.282 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.068 0.490 1.594 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.952 0.549 2.757 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.775 0.513 2.805 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.647 0.567 3.982 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.054 0.548 4.010 0.00 0.00 C +ATOM 107 H TRP A 6 -2.335 0.042 -1.580 0.00 0.00 H +ATOM 108 HA TRP A 6 0.127 -1.341 -1.691 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.154 1.059 -1.310 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.830 0.770 0.277 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.467 0.400 -1.665 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.459 0.466 0.011 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.127 0.579 2.747 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.854 0.502 2.796 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.097 0.607 4.913 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.578 0.569 4.955 0.00 0.00 H +ATOM 117 N LEU A 7 -1.488 -1.942 1.163 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.617 -2.951 2.219 0.00 0.00 C +ATOM 119 C LEU A 7 -1.966 -4.341 1.668 0.00 0.00 C +ATOM 120 O LEU A 7 -1.376 -5.320 2.123 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.642 -2.514 3.280 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.149 -1.401 4.223 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.284 -0.995 5.164 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -0.953 -1.839 5.080 0.00 0.00 C +ATOM 125 H LEU A 7 -2.154 -1.170 1.141 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.644 -3.065 2.695 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.519 -2.160 2.773 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.902 -3.381 3.888 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.860 -0.531 3.640 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.142 -0.659 4.582 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.579 -1.842 5.783 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -2.959 -0.178 5.809 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.180 -2.772 5.594 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.070 -1.975 4.456 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.724 -1.071 5.819 0.00 0.00 H +ATOM 136 N LYS A 8 -2.866 -4.444 0.675 0.00 0.00 N +ATOM 137 CA LYS A 8 -3.232 -5.709 0.014 0.00 0.00 C +ATOM 138 C LYS A 8 -1.995 -6.419 -0.554 0.00 0.00 C +ATOM 139 O LYS A 8 -1.851 -7.626 -0.374 0.00 0.00 O +ATOM 140 CB LYS A 8 -4.313 -5.443 -1.057 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.232 -6.637 -1.368 0.00 0.00 C +ATOM 142 CD LYS A 8 -4.597 -7.726 -2.241 0.00 0.00 C +ATOM 143 CE LYS A 8 -5.626 -8.816 -2.553 0.00 0.00 C +ATOM 144 NZ LYS A 8 -4.979 -9.985 -3.192 0.00 0.00 N +ATOM 145 H LYS A 8 -3.334 -3.588 0.376 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.648 -6.368 0.776 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.926 -4.632 -0.716 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.853 -5.080 -1.976 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.526 -7.084 -0.438 0.00 0.00 H +ATOM 150 2HG LYS A 8 -6.106 -6.251 -1.896 0.00 0.00 H +ATOM 151 1HD LYS A 8 -4.253 -7.289 -3.159 0.00 0.00 H +ATOM 152 2HD LYS A 8 -3.770 -8.185 -1.708 0.00 0.00 H +ATOM 153 1HE LYS A 8 -6.094 -9.129 -1.640 0.00 0.00 H +ATOM 154 2HE LYS A 8 -6.396 -8.398 -3.207 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -4.519 -9.702 -4.048 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -4.281 -10.374 -2.570 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -5.664 -10.700 -3.404 0.00 0.00 H +ATOM 158 N ASP A 9 -1.077 -5.668 -1.169 0.00 0.00 N +ATOM 159 CA ASP A 9 0.212 -6.164 -1.668 0.00 0.00 C +ATOM 160 C ASP A 9 1.207 -6.590 -0.560 0.00 0.00 C +ATOM 161 O ASP A 9 2.261 -7.145 -0.857 0.00 0.00 O +ATOM 162 CB ASP A 9 0.834 -5.084 -2.569 0.00 0.00 C +ATOM 163 CG ASP A 9 1.509 -5.695 -3.797 0.00 0.00 C +ATOM 164 OD1 ASP A 9 2.746 -5.888 -3.742 0.00 0.00 O +ATOM 165 OD2 ASP A 9 0.788 -5.935 -4.790 0.00 0.00 O +ATOM 166 H ASP A 9 -1.310 -4.691 -1.337 0.00 0.00 H +ATOM 167 HA ASP A 9 0.016 -7.046 -2.280 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.061 -4.414 -2.894 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.556 -4.497 -1.999 0.00 0.00 H +ATOM 170 N GLY A 10 0.892 -6.349 0.722 0.00 0.00 N +ATOM 171 CA GLY A 10 1.749 -6.664 1.870 0.00 0.00 C +ATOM 172 C GLY A 10 2.432 -5.442 2.495 0.00 0.00 C +ATOM 173 O GLY A 10 3.341 -5.612 3.316 0.00 0.00 O +ATOM 174 H GLY A 10 -0.020 -5.949 0.925 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.134 -7.131 2.639 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.517 -7.381 1.579 0.00 0.00 H +ATOM 177 N GLY A 11 2.030 -4.224 2.106 0.00 0.00 N +ATOM 178 CA GLY A 11 2.562 -2.956 2.594 0.00 0.00 C +ATOM 179 C GLY A 11 4.077 -2.849 2.377 0.00 0.00 C +ATOM 180 O GLY A 11 4.519 -2.945 1.227 0.00 0.00 O +ATOM 181 H GLY A 11 1.324 -4.158 1.376 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.087 -2.147 2.042 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.297 -2.847 3.642 0.00 0.00 H +ATOM 184 N PRO A 12 4.898 -2.704 3.442 0.00 0.00 N +ATOM 185 CA PRO A 12 6.359 -2.670 3.324 0.00 0.00 C +ATOM 186 C PRO A 12 6.945 -3.880 2.582 0.00 0.00 C +ATOM 187 O PRO A 12 7.983 -3.757 1.936 0.00 0.00 O +ATOM 188 CB PRO A 12 6.900 -2.604 4.759 0.00 0.00 C +ATOM 189 CG PRO A 12 5.728 -2.068 5.577 0.00 0.00 C +ATOM 190 CD PRO A 12 4.512 -2.626 4.845 0.00 0.00 C +ATOM 191 HA PRO A 12 6.641 -1.759 2.794 0.00 0.00 H +ATOM 192 1HB PRO A 12 7.189 -3.579 5.102 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.769 -1.950 4.830 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.767 -2.427 6.588 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.715 -0.978 5.530 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.264 -3.600 5.220 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.657 -1.969 5.001 0.00 0.00 H +ATOM 198 N SER A 13 6.257 -5.031 2.623 0.00 0.00 N +ATOM 199 CA SER A 13 6.670 -6.282 1.972 0.00 0.00 C +ATOM 200 C SER A 13 6.824 -6.145 0.453 0.00 0.00 C +ATOM 201 O SER A 13 7.646 -6.844 -0.133 0.00 0.00 O +ATOM 202 CB SER A 13 5.666 -7.410 2.245 0.00 0.00 C +ATOM 203 OG SER A 13 5.190 -7.395 3.578 0.00 0.00 O +ATOM 204 H SER A 13 5.393 -5.044 3.149 0.00 0.00 H +ATOM 205 HA SER A 13 7.634 -6.578 2.384 0.00 0.00 H +ATOM 206 1HB SER A 13 4.832 -7.298 1.579 0.00 0.00 H +ATOM 207 2HB SER A 13 6.147 -8.369 2.042 0.00 0.00 H +ATOM 208 HG SER A 13 4.440 -6.757 3.610 0.00 0.00 H +ATOM 209 N SER A 14 6.065 -5.236 -0.178 0.00 0.00 N +ATOM 210 CA SER A 14 6.173 -4.951 -1.616 0.00 0.00 C +ATOM 211 C SER A 14 7.384 -4.059 -1.960 0.00 0.00 C +ATOM 212 O SER A 14 7.680 -3.817 -3.128 0.00 0.00 O +ATOM 213 CB SER A 14 4.873 -4.299 -2.106 0.00 0.00 C +ATOM 214 OG SER A 14 4.686 -4.580 -3.476 0.00 0.00 O +ATOM 215 H SER A 14 5.428 -4.670 0.375 0.00 0.00 H +ATOM 216 HA SER A 14 6.289 -5.897 -2.145 0.00 0.00 H +ATOM 217 1HB SER A 14 4.045 -4.689 -1.546 0.00 0.00 H +ATOM 218 2HB SER A 14 4.926 -3.220 -1.965 0.00 0.00 H +ATOM 219 HG SER A 14 3.848 -5.193 -3.590 0.00 0.00 H +ATOM 220 N GLY A 15 8.094 -3.531 -0.951 0.00 0.00 N +ATOM 221 CA GLY A 15 9.291 -2.699 -1.108 0.00 0.00 C +ATOM 222 C GLY A 15 9.020 -1.228 -1.452 0.00 0.00 C +ATOM 223 O GLY A 15 9.943 -0.418 -1.405 0.00 0.00 O +ATOM 224 H GLY A 15 7.836 -3.773 0.003 0.00 0.00 H +ATOM 225 1HA GLY A 15 9.859 -2.730 -0.178 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.916 -3.120 -1.896 0.00 0.00 H +ATOM 227 N ARG A 16 7.772 -0.861 -1.777 0.00 0.00 N +ATOM 228 CA ARG A 16 7.352 0.518 -2.058 0.00 0.00 C +ATOM 229 C ARG A 16 6.926 1.233 -0.760 0.00 0.00 C +ATOM 230 O ARG A 16 6.220 0.619 0.040 0.00 0.00 O +ATOM 231 CB ARG A 16 6.203 0.479 -3.084 0.00 0.00 C +ATOM 232 CG ARG A 16 5.906 1.869 -3.663 0.00 0.00 C +ATOM 233 CD ARG A 16 4.859 1.824 -4.784 0.00 0.00 C +ATOM 234 NE ARG A 16 5.035 2.953 -5.722 0.00 0.00 N +ATOM 235 CZ ARG A 16 5.956 3.050 -6.675 0.00 0.00 C +ATOM 236 NH1 ARG A 16 6.818 2.086 -6.908 0.00 0.00 N +ATOM 237 NH2 ARG A 16 6.038 4.130 -7.417 0.00 0.00 N +ATOM 238 H ARG A 16 7.080 -1.599 -1.790 0.00 0.00 H +ATOM 239 HA ARG A 16 8.204 1.035 -2.496 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.476 -0.180 -3.886 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.302 0.068 -2.623 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.541 2.500 -2.875 0.00 0.00 H +ATOM 243 2HG ARG A 16 6.835 2.270 -4.065 0.00 0.00 H +ATOM 244 1HD ARG A 16 4.961 0.902 -5.323 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.862 1.868 -4.338 0.00 0.00 H +ATOM 246 HE ARG A 16 4.410 3.733 -5.609 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 6.760 1.254 -6.348 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 7.516 2.163 -7.627 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 5.407 4.899 -7.273 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 6.744 4.192 -8.129 0.00 0.00 H +ATOM 251 N PRO A 17 7.271 2.523 -0.549 0.00 0.00 N +ATOM 252 CA PRO A 17 6.808 3.297 0.611 0.00 0.00 C +ATOM 253 C PRO A 17 5.279 3.519 0.624 0.00 0.00 C +ATOM 254 O PRO A 17 4.632 3.367 -0.415 0.00 0.00 O +ATOM 255 CB PRO A 17 7.573 4.626 0.537 0.00 0.00 C +ATOM 256 CG PRO A 17 7.901 4.777 -0.945 0.00 0.00 C +ATOM 257 CD PRO A 17 8.157 3.337 -1.372 0.00 0.00 C +ATOM 258 HA PRO A 17 7.094 2.768 1.522 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.961 5.439 0.877 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.500 4.546 1.107 0.00 0.00 H +ATOM 261 1HG PRO A 17 7.076 5.201 -1.484 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.773 5.411 -1.109 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.927 3.208 -2.412 0.00 0.00 H +ATOM 264 2HD PRO A 17 9.192 3.067 -1.160 0.00 0.00 H +ATOM 265 N PRO A 18 4.694 3.905 1.780 0.00 0.00 N +ATOM 266 CA PRO A 18 3.255 4.134 1.918 0.00 0.00 C +ATOM 267 C PRO A 18 2.773 5.345 1.089 0.00 0.00 C +ATOM 268 O PRO A 18 3.434 6.387 1.085 0.00 0.00 O +ATOM 269 CB PRO A 18 2.999 4.340 3.415 0.00 0.00 C +ATOM 270 CG PRO A 18 4.345 4.826 3.946 0.00 0.00 C +ATOM 271 CD PRO A 18 5.352 4.088 3.066 0.00 0.00 C +ATOM 272 HA PRO A 18 2.740 3.228 1.610 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.235 5.077 3.575 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.750 3.384 3.875 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.442 5.889 3.834 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.476 4.586 5.001 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.245 4.671 2.949 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.572 3.112 3.500 0.00 0.00 H +ATOM 279 N PRO A 19 1.634 5.227 0.378 0.00 0.00 N +ATOM 280 CA PRO A 19 1.081 6.286 -0.462 0.00 0.00 C +ATOM 281 C PRO A 19 0.140 7.224 0.318 0.00 0.00 C +ATOM 282 O PRO A 19 -0.995 6.854 0.627 0.00 0.00 O +ATOM 283 CB PRO A 19 0.343 5.530 -1.568 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.205 4.301 -0.835 0.00 0.00 C +ATOM 285 CD PRO A 19 0.881 3.994 0.190 0.00 0.00 C +ATOM 286 HA PRO A 19 1.884 6.872 -0.910 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.453 6.123 -1.976 0.00 0.00 H +ATOM 288 2HB PRO A 19 1.059 5.213 -2.327 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.137 4.524 -0.353 0.00 0.00 H +ATOM 290 2HG PRO A 19 -0.362 3.458 -1.502 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.439 3.685 1.117 0.00 0.00 H +ATOM 292 2HD PRO A 19 1.543 3.227 -0.214 0.00 0.00 H +ATOM 293 N SER A 20 0.592 8.464 0.558 0.00 0.00 N +ATOM 294 CA SER A 20 -0.080 9.471 1.411 0.00 0.00 C +ATOM 295 C SER A 20 -0.300 8.997 2.863 0.00 0.00 C +ATOM 296 O SER A 20 -1.168 9.604 3.527 0.00 0.00 O +ATOM 297 CB SER A 20 -1.392 9.955 0.771 0.00 0.00 C +ATOM 298 OG SER A 20 -1.109 10.475 -0.508 0.00 0.00 O +ATOM 299 OXT SER A 20 0.428 8.079 3.303 0.00 0.00 O +ATOM 300 H SER A 20 1.561 8.632 0.336 0.00 0.00 H +ATOM 301 HA SER A 20 0.570 10.339 1.493 0.00 0.00 H +ATOM 302 1HB SER A 20 -2.075 9.132 0.683 0.00 0.00 H +ATOM 303 2HB SER A 20 -1.847 10.731 1.390 0.00 0.00 H +ATOM 304 HG SER A 20 -0.488 9.864 -0.909 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 26 +ATOM 1 N ASN A 1 -6.391 7.510 1.067 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.401 6.806 0.244 0.00 0.00 C +ATOM 3 C ASN A 1 -6.844 5.505 -0.338 0.00 0.00 C +ATOM 4 O ASN A 1 -7.312 4.446 0.047 0.00 0.00 O +ATOM 5 CB ASN A 1 -8.052 7.731 -0.811 0.00 0.00 C +ATOM 6 CG ASN A 1 -9.488 7.309 -1.115 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -10.112 6.606 -0.339 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -10.066 7.738 -2.223 0.00 0.00 N +ATOM 9 1H ASN A 1 -5.984 6.869 1.737 0.00 0.00 H +ATOM 10 2H ASN A 1 -5.657 7.891 0.486 0.00 0.00 H +ATOM 11 3H ASN A 1 -6.829 8.267 1.573 0.00 0.00 H +ATOM 12 HA ASN A 1 -8.203 6.494 0.918 0.00 0.00 H +ATOM 13 1HB ASN A 1 -8.056 8.737 -0.438 0.00 0.00 H +ATOM 14 2HB ASN A 1 -7.467 7.735 -1.732 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -9.621 8.342 -2.895 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -11.024 7.438 -2.329 0.00 0.00 H +ATOM 17 N LEU A 2 -5.809 5.545 -1.190 0.00 0.00 N +ATOM 18 CA LEU A 2 -5.260 4.361 -1.876 0.00 0.00 C +ATOM 19 C LEU A 2 -4.455 3.379 -0.984 0.00 0.00 C +ATOM 20 O LEU A 2 -3.894 2.406 -1.484 0.00 0.00 O +ATOM 21 CB LEU A 2 -4.436 4.848 -3.091 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.581 3.949 -4.337 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -5.961 4.101 -4.990 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -3.517 4.307 -5.376 0.00 0.00 C +ATOM 25 H LEU A 2 -5.432 6.430 -1.495 0.00 0.00 H +ATOM 26 HA LEU A 2 -6.112 3.787 -2.244 0.00 0.00 H +ATOM 27 1HB LEU A 2 -4.762 5.838 -3.347 0.00 0.00 H +ATOM 28 2HB LEU A 2 -3.385 4.897 -2.803 0.00 0.00 H +ATOM 29 HG LEU A 2 -4.439 2.910 -4.055 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -6.748 3.783 -4.309 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -6.130 5.140 -5.275 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -6.013 3.478 -5.884 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -3.640 5.340 -5.703 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -2.523 4.177 -4.947 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -3.611 3.645 -6.237 0.00 0.00 H +ATOM 36 N TYR A 3 -4.393 3.603 0.335 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.609 2.805 1.286 0.00 0.00 C +ATOM 38 C TYR A 3 -3.980 1.311 1.271 0.00 0.00 C +ATOM 39 O TYR A 3 -3.097 0.457 1.342 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.768 3.413 2.688 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.733 2.956 3.700 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.416 3.452 3.615 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -3.089 2.094 4.759 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.459 3.085 4.578 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -2.137 1.743 5.737 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.818 2.240 5.645 0.00 0.00 C +ATOM 47 OH TYR A 3 0.102 1.933 6.600 0.00 0.00 O +ATOM 48 H TYR A 3 -4.931 4.374 0.692 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.558 2.880 1.004 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.700 4.480 2.599 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.769 3.193 3.064 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.140 4.153 2.841 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -4.101 1.723 4.839 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.543 3.484 4.536 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -2.415 1.104 6.560 0.00 0.00 H +ATOM 56 HH TYR A 3 -0.304 1.658 7.423 0.00 0.00 H +ATOM 57 N ILE A 4 -5.271 0.979 1.105 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.754 -0.410 1.022 0.00 0.00 C +ATOM 59 C ILE A 4 -5.089 -1.175 -0.139 0.00 0.00 C +ATOM 60 O ILE A 4 -4.712 -2.334 0.030 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.299 -0.466 0.907 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.026 0.325 2.026 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.790 -1.925 0.951 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.616 1.639 1.507 0.00 0.00 C +ATOM 65 H ILE A 4 -5.941 1.734 1.048 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.466 -0.915 1.945 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.586 -0.056 -0.062 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -8.820 -0.280 2.419 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.342 0.536 2.850 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.387 -2.483 0.107 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.482 -2.388 1.890 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -8.878 -1.947 0.874 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.815 2.287 1.164 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.304 1.440 0.682 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.164 2.137 2.308 0.00 0.00 H +ATOM 76 N GLN A 5 -4.926 -0.531 -1.304 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.245 -1.108 -2.469 0.00 0.00 C +ATOM 78 C GLN A 5 -2.765 -1.396 -2.181 0.00 0.00 C +ATOM 79 O GLN A 5 -2.271 -2.461 -2.542 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.387 -0.170 -3.681 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.621 -0.468 -4.541 0.00 0.00 C +ATOM 82 CD GLN A 5 -5.458 -1.776 -5.310 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -4.686 -1.876 -6.248 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -6.163 -2.827 -4.942 0.00 0.00 N +ATOM 85 H GLN A 5 -5.175 0.448 -1.343 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.705 -2.066 -2.705 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.457 0.839 -3.324 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.501 -0.243 -4.314 0.00 0.00 H +ATOM 89 1HG GLN A 5 -6.481 -0.542 -3.904 0.00 0.00 H +ATOM 90 2HG GLN A 5 -5.740 0.337 -5.267 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -6.842 -2.805 -4.203 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -5.976 -3.641 -5.504 0.00 0.00 H +ATOM 93 N TRP A 6 -2.070 -0.489 -1.486 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.694 -0.725 -1.048 0.00 0.00 C +ATOM 95 C TRP A 6 -0.586 -1.880 -0.041 0.00 0.00 C +ATOM 96 O TRP A 6 0.293 -2.734 -0.172 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.120 0.575 -0.487 0.00 0.00 C +ATOM 98 CG TRP A 6 1.275 0.460 0.036 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.391 0.368 -0.723 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.722 0.382 1.424 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.492 0.238 0.099 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.144 0.266 1.428 0.00 0.00 C +ATOM 103 CE3 TRP A 6 1.079 0.400 2.681 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.896 0.202 2.607 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.824 0.321 3.875 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.227 0.234 3.842 0.00 0.00 C +ATOM 107 H TRP A 6 -2.540 0.365 -1.212 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.096 -1.008 -1.916 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.125 1.309 -1.269 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.758 0.938 0.318 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.415 0.380 -1.804 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.461 0.154 -0.221 0.00 0.00 H +ATOM 113 HE3 TRP A 6 0.002 0.485 2.724 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.971 0.113 2.553 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.315 0.339 4.828 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.787 0.188 4.764 0.00 0.00 H +ATOM 117 N LEU A 7 -1.509 -1.961 0.928 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.576 -3.104 1.842 0.00 0.00 C +ATOM 119 C LEU A 7 -1.846 -4.428 1.109 0.00 0.00 C +ATOM 120 O LEU A 7 -1.246 -5.436 1.477 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.635 -2.881 2.933 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.340 -1.734 3.917 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.514 -1.637 4.896 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.050 -1.947 4.717 0.00 0.00 C +ATOM 125 H LEU A 7 -2.179 -1.199 1.017 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.602 -3.218 2.316 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.569 -2.670 2.449 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.724 -3.804 3.508 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.258 -0.794 3.378 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.444 -1.501 4.345 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.577 -2.544 5.497 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.373 -0.786 5.557 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.082 -2.901 5.242 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.188 -1.932 4.050 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.929 -1.141 5.440 0.00 0.00 H +ATOM 136 N LYS A 8 -2.690 -4.435 0.061 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.971 -5.620 -0.774 0.00 0.00 C +ATOM 138 C LYS A 8 -1.703 -6.283 -1.322 0.00 0.00 C +ATOM 139 O LYS A 8 -1.660 -7.507 -1.400 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.900 -5.260 -1.954 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.270 -5.950 -1.934 0.00 0.00 C +ATOM 142 CD LYS A 8 -6.299 -5.296 -1.003 0.00 0.00 C +ATOM 143 CE LYS A 8 -6.225 -5.825 0.432 0.00 0.00 C +ATOM 144 NZ LYS A 8 -7.472 -5.522 1.173 0.00 0.00 N +ATOM 145 H LYS A 8 -3.165 -3.561 -0.155 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.442 -6.380 -0.153 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.061 -4.199 -1.939 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.414 -5.561 -2.885 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.666 -5.938 -2.931 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.158 -7.008 -1.693 0.00 0.00 H +ATOM 151 1HD LYS A 8 -6.123 -4.238 -0.987 0.00 0.00 H +ATOM 152 2HD LYS A 8 -7.289 -5.514 -1.408 0.00 0.00 H +ATOM 153 1HE LYS A 8 -6.080 -6.888 0.407 0.00 0.00 H +ATOM 154 2HE LYS A 8 -5.360 -5.380 0.933 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -7.622 -4.522 1.214 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -8.262 -5.946 0.705 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -7.423 -5.889 2.114 0.00 0.00 H +ATOM 158 N ASP A 9 -0.697 -5.489 -1.696 0.00 0.00 N +ATOM 159 CA ASP A 9 0.578 -5.995 -2.210 0.00 0.00 C +ATOM 160 C ASP A 9 1.430 -6.676 -1.116 0.00 0.00 C +ATOM 161 O ASP A 9 2.217 -7.569 -1.419 0.00 0.00 O +ATOM 162 CB ASP A 9 1.320 -4.822 -2.871 0.00 0.00 C +ATOM 163 CG ASP A 9 2.419 -5.299 -3.819 0.00 0.00 C +ATOM 164 OD1 ASP A 9 2.157 -5.333 -5.040 0.00 0.00 O +ATOM 165 OD2 ASP A 9 3.520 -5.598 -3.301 0.00 0.00 O +ATOM 166 H ASP A 9 -0.826 -4.488 -1.630 0.00 0.00 H +ATOM 167 HA ASP A 9 0.373 -6.742 -2.979 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.614 -4.235 -3.427 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.750 -4.177 -2.102 0.00 0.00 H +ATOM 170 N GLY A 10 1.241 -6.295 0.157 0.00 0.00 N +ATOM 171 CA GLY A 10 2.072 -6.717 1.292 0.00 0.00 C +ATOM 172 C GLY A 10 2.600 -5.567 2.160 0.00 0.00 C +ATOM 173 O GLY A 10 3.329 -5.819 3.122 0.00 0.00 O +ATOM 174 H GLY A 10 0.439 -5.705 0.348 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.481 -7.376 1.928 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.933 -7.279 0.931 0.00 0.00 H +ATOM 177 N GLY A 11 2.242 -4.309 1.862 0.00 0.00 N +ATOM 178 CA GLY A 11 2.640 -3.145 2.653 0.00 0.00 C +ATOM 179 C GLY A 11 4.171 -3.021 2.779 0.00 0.00 C +ATOM 180 O GLY A 11 4.857 -3.010 1.755 0.00 0.00 O +ATOM 181 H GLY A 11 1.703 -4.147 1.019 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.262 -2.248 2.167 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.174 -3.222 3.633 0.00 0.00 H +ATOM 184 N PRO A 12 4.750 -2.936 3.998 0.00 0.00 N +ATOM 185 CA PRO A 12 6.203 -2.848 4.176 0.00 0.00 C +ATOM 186 C PRO A 12 6.986 -3.997 3.521 0.00 0.00 C +ATOM 187 O PRO A 12 8.127 -3.802 3.103 0.00 0.00 O +ATOM 188 CB PRO A 12 6.446 -2.831 5.690 0.00 0.00 C +ATOM 189 CG PRO A 12 5.113 -2.378 6.278 0.00 0.00 C +ATOM 190 CD PRO A 12 4.086 -2.931 5.293 0.00 0.00 C +ATOM 191 HA PRO A 12 6.548 -1.905 3.749 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.705 -3.810 6.045 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.253 -2.148 5.957 0.00 0.00 H +ATOM 194 1HG PRO A 12 4.966 -2.790 7.258 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.066 -1.289 6.283 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.799 -3.927 5.571 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.196 -2.303 5.294 0.00 0.00 H +ATOM 198 N SER A 13 6.377 -5.184 3.397 0.00 0.00 N +ATOM 199 CA SER A 13 6.999 -6.365 2.789 0.00 0.00 C +ATOM 200 C SER A 13 7.090 -6.294 1.255 0.00 0.00 C +ATOM 201 O SER A 13 7.691 -7.181 0.653 0.00 0.00 O +ATOM 202 CB SER A 13 6.253 -7.630 3.234 0.00 0.00 C +ATOM 203 OG SER A 13 6.246 -7.721 4.648 0.00 0.00 O +ATOM 204 H SER A 13 5.417 -5.288 3.715 0.00 0.00 H +ATOM 205 HA SER A 13 8.023 -6.439 3.156 0.00 0.00 H +ATOM 206 1HB SER A 13 5.242 -7.590 2.876 0.00 0.00 H +ATOM 207 2HB SER A 13 6.749 -8.510 2.826 0.00 0.00 H +ATOM 208 HG SER A 13 7.152 -7.694 4.967 0.00 0.00 H +ATOM 209 N SER A 14 6.547 -5.244 0.623 0.00 0.00 N +ATOM 210 CA SER A 14 6.546 -5.037 -0.834 0.00 0.00 C +ATOM 211 C SER A 14 7.710 -4.195 -1.366 0.00 0.00 C +ATOM 212 O SER A 14 7.806 -3.980 -2.574 0.00 0.00 O +ATOM 213 CB SER A 14 5.255 -4.326 -1.232 0.00 0.00 C +ATOM 214 OG SER A 14 4.168 -5.191 -1.045 0.00 0.00 O +ATOM 215 H SER A 14 6.016 -4.575 1.174 0.00 0.00 H +ATOM 216 HA SER A 14 6.572 -6.003 -1.341 0.00 0.00 H +ATOM 217 1HB SER A 14 5.126 -3.452 -0.623 0.00 0.00 H +ATOM 218 2HB SER A 14 5.295 -4.054 -2.288 0.00 0.00 H +ATOM 219 HG SER A 14 3.879 -5.451 -2.001 0.00 0.00 H +ATOM 220 N GLY A 15 8.565 -3.636 -0.501 0.00 0.00 N +ATOM 221 CA GLY A 15 9.674 -2.757 -0.898 0.00 0.00 C +ATOM 222 C GLY A 15 9.253 -1.339 -1.324 0.00 0.00 C +ATOM 223 O GLY A 15 9.969 -0.382 -1.033 0.00 0.00 O +ATOM 224 H GLY A 15 8.424 -3.831 0.482 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.376 -2.674 -0.069 0.00 0.00 H +ATOM 226 2HA GLY A 15 10.203 -3.214 -1.736 0.00 0.00 H +ATOM 227 N ARG A 16 8.102 -1.178 -1.996 0.00 0.00 N +ATOM 228 CA ARG A 16 7.531 0.125 -2.365 0.00 0.00 C +ATOM 229 C ARG A 16 6.961 0.857 -1.128 0.00 0.00 C +ATOM 230 O ARG A 16 6.215 0.232 -0.372 0.00 0.00 O +ATOM 231 CB ARG A 16 6.442 -0.081 -3.437 0.00 0.00 C +ATOM 232 CG ARG A 16 5.971 1.260 -4.018 0.00 0.00 C +ATOM 233 CD ARG A 16 4.982 1.094 -5.178 0.00 0.00 C +ATOM 234 NE ARG A 16 4.802 2.367 -5.907 0.00 0.00 N +ATOM 235 CZ ARG A 16 5.658 2.919 -6.763 0.00 0.00 C +ATOM 236 NH1 ARG A 16 6.787 2.331 -7.088 0.00 0.00 N +ATOM 237 NH2 ARG A 16 5.400 4.083 -7.311 0.00 0.00 N +ATOM 238 H ARG A 16 7.619 -2.035 -2.253 0.00 0.00 H +ATOM 239 HA ARG A 16 8.340 0.714 -2.794 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.841 -0.685 -4.229 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.593 -0.617 -3.009 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.493 1.822 -3.239 0.00 0.00 H +ATOM 243 2HG ARG A 16 6.844 1.801 -4.375 0.00 0.00 H +ATOM 244 1HD ARG A 16 5.357 0.352 -5.856 0.00 0.00 H +ATOM 245 2HD ARG A 16 4.021 0.765 -4.779 0.00 0.00 H +ATOM 246 HE ARG A 16 3.960 2.882 -5.711 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 6.987 1.438 -6.674 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 7.437 2.753 -7.728 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 4.551 4.572 -7.091 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 6.056 4.492 -7.951 0.00 0.00 H +ATOM 251 N PRO A 17 7.229 2.166 -0.931 0.00 0.00 N +ATOM 252 CA PRO A 17 6.645 2.952 0.164 0.00 0.00 C +ATOM 253 C PRO A 17 5.124 3.174 0.002 0.00 0.00 C +ATOM 254 O PRO A 17 4.593 2.997 -1.099 0.00 0.00 O +ATOM 255 CB PRO A 17 7.407 4.284 0.146 0.00 0.00 C +ATOM 256 CG PRO A 17 7.816 4.441 -1.315 0.00 0.00 C +ATOM 257 CD PRO A 17 8.118 3.003 -1.727 0.00 0.00 C +ATOM 258 HA PRO A 17 6.829 2.440 1.109 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.773 5.093 0.456 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.301 4.200 0.766 0.00 0.00 H +ATOM 261 1HG PRO A 17 7.016 4.853 -1.900 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.685 5.087 -1.430 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.923 2.865 -2.773 0.00 0.00 H +ATOM 264 2HD PRO A 17 9.154 2.758 -1.485 0.00 0.00 H +ATOM 265 N PRO A 18 4.413 3.584 1.073 0.00 0.00 N +ATOM 266 CA PRO A 18 2.970 3.822 1.030 0.00 0.00 C +ATOM 267 C PRO A 18 2.594 5.069 0.201 0.00 0.00 C +ATOM 268 O PRO A 18 3.394 5.998 0.089 0.00 0.00 O +ATOM 269 CB PRO A 18 2.538 3.970 2.492 0.00 0.00 C +ATOM 270 CG PRO A 18 3.794 4.489 3.188 0.00 0.00 C +ATOM 271 CD PRO A 18 4.918 3.789 2.425 0.00 0.00 C +ATOM 272 HA PRO A 18 2.489 2.946 0.603 0.00 0.00 H +ATOM 273 1HB PRO A 18 1.732 4.672 2.584 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.286 2.991 2.895 0.00 0.00 H +ATOM 275 1HG PRO A 18 3.872 5.555 3.099 0.00 0.00 H +ATOM 276 2HG PRO A 18 3.805 4.232 4.248 0.00 0.00 H +ATOM 277 1HD PRO A 18 5.797 4.405 2.406 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.127 2.823 2.884 0.00 0.00 H +ATOM 279 N PRO A 19 1.367 5.119 -0.360 0.00 0.00 N +ATOM 280 CA PRO A 19 0.902 6.218 -1.210 0.00 0.00 C +ATOM 281 C PRO A 19 0.393 7.441 -0.434 0.00 0.00 C +ATOM 282 O PRO A 19 0.376 8.539 -0.986 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.244 5.614 -2.031 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.838 4.567 -1.088 0.00 0.00 C +ATOM 285 CD PRO A 19 0.396 4.036 -0.365 0.00 0.00 C +ATOM 286 HA PRO A 19 1.700 6.542 -1.881 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.972 6.361 -2.283 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.161 5.121 -2.915 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.529 5.013 -0.399 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.356 3.777 -1.634 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.146 3.757 0.640 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.819 3.209 -0.930 0.00 0.00 H +ATOM 293 N SER A 20 -0.071 7.250 0.808 0.00 0.00 N +ATOM 294 CA SER A 20 -0.627 8.275 1.694 0.00 0.00 C +ATOM 295 C SER A 20 -0.615 7.810 3.147 0.00 0.00 C +ATOM 296 O SER A 20 -0.310 6.619 3.378 0.00 0.00 O +ATOM 297 CB SER A 20 -2.071 8.593 1.302 0.00 0.00 C +ATOM 298 OG SER A 20 -2.519 9.564 2.220 0.00 0.00 O +ATOM 299 OXT SER A 20 -1.045 8.668 3.958 0.00 0.00 O +ATOM 300 H SER A 20 0.027 6.343 1.249 0.00 0.00 H +ATOM 301 HA SER A 20 -0.028 9.183 1.627 0.00 0.00 H +ATOM 302 1HB SER A 20 -2.109 8.980 0.302 0.00 0.00 H +ATOM 303 2HB SER A 20 -2.678 7.692 1.404 0.00 0.00 H +ATOM 304 HG SER A 20 -1.976 9.352 3.052 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 27 +ATOM 1 N ASN A 1 -6.891 7.053 0.882 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.783 6.096 0.185 0.00 0.00 C +ATOM 3 C ASN A 1 -7.000 4.934 -0.439 0.00 0.00 C +ATOM 4 O ASN A 1 -7.252 3.795 -0.069 0.00 0.00 O +ATOM 5 CB ASN A 1 -8.741 6.795 -0.802 0.00 0.00 C +ATOM 6 CG ASN A 1 -10.186 6.423 -0.481 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -10.742 5.509 -1.060 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -10.818 7.078 0.477 0.00 0.00 N +ATOM 9 1H ASN A 1 -6.270 6.561 1.512 0.00 0.00 H +ATOM 10 2H ASN A 1 -6.341 7.576 0.215 0.00 0.00 H +ATOM 11 3H ASN A 1 -7.442 7.704 1.424 0.00 0.00 H +ATOM 12 HA ASN A 1 -8.409 5.625 0.947 0.00 0.00 H +ATOM 13 1HB ASN A 1 -8.621 7.858 -0.720 0.00 0.00 H +ATOM 14 2HB ASN A 1 -8.526 6.488 -1.827 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -10.460 7.874 0.978 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -11.767 6.760 0.616 0.00 0.00 H +ATOM 17 N LEU A 2 -6.006 5.194 -1.304 0.00 0.00 N +ATOM 18 CA LEU A 2 -5.176 4.163 -1.955 0.00 0.00 C +ATOM 19 C LEU A 2 -4.381 3.236 -1.006 0.00 0.00 C +ATOM 20 O LEU A 2 -3.851 2.217 -1.451 0.00 0.00 O +ATOM 21 CB LEU A 2 -4.228 4.849 -2.968 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.572 4.553 -4.446 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -4.888 5.843 -5.207 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -3.420 3.823 -5.139 0.00 0.00 C +ATOM 25 H LEU A 2 -5.840 6.139 -1.619 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.853 3.499 -2.494 0.00 0.00 H +ATOM 27 1HB LEU A 2 -4.280 5.910 -2.815 0.00 0.00 H +ATOM 28 2HB LEU A 2 -3.207 4.517 -2.778 0.00 0.00 H +ATOM 29 HG LEU A 2 -5.453 3.919 -4.507 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -5.757 6.328 -4.763 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -4.034 6.520 -5.172 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -5.113 5.608 -6.248 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -2.521 4.441 -5.130 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -3.217 2.884 -4.623 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -3.691 3.600 -6.170 0.00 0.00 H +ATOM 36 N TYR A 3 -4.322 3.538 0.295 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.630 2.739 1.309 0.00 0.00 C +ATOM 38 C TYR A 3 -4.063 1.261 1.312 0.00 0.00 C +ATOM 39 O TYR A 3 -3.226 0.377 1.478 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.838 3.395 2.684 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.746 3.070 3.682 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.555 3.822 3.668 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.916 2.041 4.628 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.528 3.543 4.588 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.889 1.757 5.549 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.690 2.503 5.526 0.00 0.00 C +ATOM 47 OH TYR A 3 0.302 2.210 6.407 0.00 0.00 O +ATOM 48 H TYR A 3 -4.782 4.379 0.596 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.564 2.767 1.081 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.870 4.459 2.551 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.808 3.100 3.087 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.427 4.632 2.963 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.834 1.470 4.653 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.367 4.148 4.584 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.998 0.980 6.291 0.00 0.00 H +ATOM 56 HH TYR A 3 1.068 2.771 6.272 0.00 0.00 H +ATOM 57 N ILE A 4 -5.351 0.975 1.056 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.888 -0.395 0.981 0.00 0.00 C +ATOM 59 C ILE A 4 -5.258 -1.202 -0.170 0.00 0.00 C +ATOM 60 O ILE A 4 -5.000 -2.397 -0.010 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.431 -0.365 0.840 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.123 0.422 1.988 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -8.009 -1.791 0.799 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.974 1.614 1.515 0.00 0.00 C +ATOM 65 H ILE A 4 -5.981 1.754 0.908 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.641 -0.909 1.910 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.663 0.104 -0.117 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -8.761 -0.255 2.523 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.383 0.790 2.700 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.689 -2.299 -0.111 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.678 -2.350 1.677 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.099 -1.748 0.791 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -8.549 2.540 1.901 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.023 1.674 0.427 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.990 1.511 1.898 0.00 0.00 H +ATOM 76 N GLN A 5 -5.008 -0.559 -1.320 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.326 -1.156 -2.473 0.00 0.00 C +ATOM 78 C GLN A 5 -2.853 -1.433 -2.147 0.00 0.00 C +ATOM 79 O GLN A 5 -2.377 -2.543 -2.369 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.472 -0.240 -3.703 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.830 -0.425 -4.399 0.00 0.00 C +ATOM 82 CD GLN A 5 -6.178 0.770 -5.279 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -5.720 0.909 -6.400 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -7.002 1.685 -4.804 0.00 0.00 N +ATOM 85 H GLN A 5 -5.155 0.443 -1.336 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.787 -2.118 -2.705 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.380 0.781 -3.387 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.684 -0.462 -4.425 0.00 0.00 H +ATOM 89 1HG GLN A 5 -5.791 -1.307 -5.009 0.00 0.00 H +ATOM 90 2HG GLN A 5 -6.617 -0.559 -3.656 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -7.431 1.614 -3.898 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -7.199 2.423 -5.458 0.00 0.00 H +ATOM 93 N TRP A 6 -2.147 -0.465 -1.550 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.764 -0.655 -1.100 0.00 0.00 C +ATOM 95 C TRP A 6 -0.620 -1.767 -0.046 0.00 0.00 C +ATOM 96 O TRP A 6 0.292 -2.590 -0.131 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.223 0.670 -0.570 0.00 0.00 C +ATOM 98 CG TRP A 6 1.164 0.588 -0.013 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.300 0.553 -0.745 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.583 0.484 1.384 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.385 0.445 0.101 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.006 0.404 1.417 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.917 0.446 2.628 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.739 0.321 2.605 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.641 0.345 3.833 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.047 0.297 3.825 0.00 0.00 C +ATOM 107 H TRP A 6 -2.601 0.431 -1.402 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.156 -0.955 -1.957 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.221 1.379 -1.376 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.886 1.043 0.211 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.343 0.604 -1.827 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.363 0.430 -0.184 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.163 0.502 2.652 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.818 0.270 2.567 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.113 0.309 4.774 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.594 0.239 4.756 0.00 0.00 H +ATOM 117 N LEU A 7 -1.538 -1.844 0.927 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.586 -2.971 1.862 0.00 0.00 C +ATOM 119 C LEU A 7 -1.803 -4.308 1.137 0.00 0.00 C +ATOM 120 O LEU A 7 -1.174 -5.298 1.515 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.666 -2.743 2.930 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.317 -1.692 4.002 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.510 -1.571 4.957 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.074 -2.069 4.817 0.00 0.00 C +ATOM 125 H LEU A 7 -2.228 -1.098 1.006 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.615 -3.051 2.349 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.562 -2.425 2.433 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.847 -3.693 3.438 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.144 -0.726 3.537 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.393 -1.251 4.403 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.709 -2.532 5.432 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.298 -0.838 5.731 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.167 -3.087 5.199 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.183 -1.995 4.196 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.956 -1.382 5.655 0.00 0.00 H +ATOM 136 N LYS A 8 -2.624 -4.342 0.073 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.837 -5.530 -0.770 0.00 0.00 C +ATOM 138 C LYS A 8 -1.539 -6.072 -1.384 0.00 0.00 C +ATOM 139 O LYS A 8 -1.398 -7.286 -1.490 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.851 -5.224 -1.892 0.00 0.00 C +ATOM 141 CG LYS A 8 -4.867 -6.357 -2.133 0.00 0.00 C +ATOM 142 CD LYS A 8 -6.241 -6.033 -1.528 0.00 0.00 C +ATOM 143 CE LYS A 8 -6.193 -5.982 0.004 0.00 0.00 C +ATOM 144 NZ LYS A 8 -7.398 -5.322 0.557 0.00 0.00 N +ATOM 145 H LYS A 8 -3.095 -3.479 -0.180 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.224 -6.323 -0.132 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.391 -4.335 -1.628 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.307 -5.048 -2.822 0.00 0.00 H +ATOM 149 1HG LYS A 8 -4.979 -6.503 -3.190 0.00 0.00 H +ATOM 150 2HG LYS A 8 -4.495 -7.304 -1.740 0.00 0.00 H +ATOM 151 1HD LYS A 8 -6.567 -5.079 -1.897 0.00 0.00 H +ATOM 152 2HD LYS A 8 -6.954 -6.797 -1.840 0.00 0.00 H +ATOM 153 1HE LYS A 8 -6.136 -6.983 0.386 0.00 0.00 H +ATOM 154 2HE LYS A 8 -5.303 -5.427 0.313 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -7.411 -4.352 0.270 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -8.235 -5.778 0.219 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -7.387 -5.360 1.567 0.00 0.00 H +ATOM 158 N ASP A 9 -0.586 -5.196 -1.733 0.00 0.00 N +ATOM 159 CA ASP A 9 0.742 -5.596 -2.224 0.00 0.00 C +ATOM 160 C ASP A 9 1.596 -6.294 -1.144 0.00 0.00 C +ATOM 161 O ASP A 9 2.602 -6.919 -1.489 0.00 0.00 O +ATOM 162 CB ASP A 9 1.544 -4.384 -2.750 0.00 0.00 C +ATOM 163 CG ASP A 9 0.978 -3.644 -3.968 0.00 0.00 C +ATOM 164 OD1 ASP A 9 1.381 -2.472 -4.162 0.00 0.00 O +ATOM 165 OD2 ASP A 9 0.247 -4.280 -4.760 0.00 0.00 O +ATOM 166 H ASP A 9 -0.811 -4.209 -1.663 0.00 0.00 H +ATOM 167 HA ASP A 9 0.611 -6.302 -3.046 0.00 0.00 H +ATOM 168 1HB ASP A 9 1.620 -3.675 -1.948 0.00 0.00 H +ATOM 169 2HB ASP A 9 2.528 -4.743 -3.048 0.00 0.00 H +ATOM 170 N GLY A 10 1.242 -6.171 0.145 0.00 0.00 N +ATOM 171 CA GLY A 10 2.030 -6.642 1.290 0.00 0.00 C +ATOM 172 C GLY A 10 2.603 -5.520 2.168 0.00 0.00 C +ATOM 173 O GLY A 10 3.419 -5.803 3.047 0.00 0.00 O +ATOM 174 H GLY A 10 0.348 -5.733 0.351 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.391 -7.260 1.920 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.859 -7.262 0.950 0.00 0.00 H +ATOM 177 N GLY A 11 2.213 -4.255 1.949 0.00 0.00 N +ATOM 178 CA GLY A 11 2.700 -3.121 2.734 0.00 0.00 C +ATOM 179 C GLY A 11 4.238 -3.008 2.707 0.00 0.00 C +ATOM 180 O GLY A 11 4.830 -3.106 1.626 0.00 0.00 O +ATOM 181 H GLY A 11 1.566 -4.066 1.192 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.278 -2.203 2.330 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.340 -3.242 3.755 0.00 0.00 H +ATOM 184 N PRO A 12 4.916 -2.815 3.863 0.00 0.00 N +ATOM 185 CA PRO A 12 6.378 -2.719 3.922 0.00 0.00 C +ATOM 186 C PRO A 12 7.104 -3.938 3.329 0.00 0.00 C +ATOM 187 O PRO A 12 8.203 -3.799 2.793 0.00 0.00 O +ATOM 188 CB PRO A 12 6.739 -2.555 5.405 0.00 0.00 C +ATOM 189 CG PRO A 12 5.447 -2.080 6.062 0.00 0.00 C +ATOM 190 CD PRO A 12 4.360 -2.729 5.208 0.00 0.00 C +ATOM 191 HA PRO A 12 6.689 -1.827 3.377 0.00 0.00 H +ATOM 192 1HB PRO A 12 7.056 -3.491 5.824 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.544 -1.832 5.542 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.388 -2.415 7.080 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.375 -0.995 5.986 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.126 -3.708 5.580 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.453 -2.129 5.244 0.00 0.00 H +ATOM 198 N SER A 13 6.487 -5.126 3.383 0.00 0.00 N +ATOM 199 CA SER A 13 7.062 -6.391 2.910 0.00 0.00 C +ATOM 200 C SER A 13 7.106 -6.523 1.380 0.00 0.00 C +ATOM 201 O SER A 13 7.528 -7.564 0.882 0.00 0.00 O +ATOM 202 CB SER A 13 6.294 -7.570 3.525 0.00 0.00 C +ATOM 203 OG SER A 13 6.273 -7.463 4.938 0.00 0.00 O +ATOM 204 H SER A 13 5.554 -5.180 3.780 0.00 0.00 H +ATOM 205 HA SER A 13 8.093 -6.447 3.259 0.00 0.00 H +ATOM 206 1HB SER A 13 5.287 -7.567 3.155 0.00 0.00 H +ATOM 207 2HB SER A 13 6.781 -8.506 3.247 0.00 0.00 H +ATOM 208 HG SER A 13 7.175 -7.487 5.266 0.00 0.00 H +ATOM 209 N SER A 14 6.699 -5.485 0.633 0.00 0.00 N +ATOM 210 CA SER A 14 6.610 -5.482 -0.834 0.00 0.00 C +ATOM 211 C SER A 14 7.584 -4.502 -1.514 0.00 0.00 C +ATOM 212 O SER A 14 7.442 -4.206 -2.702 0.00 0.00 O +ATOM 213 CB SER A 14 5.155 -5.226 -1.232 0.00 0.00 C +ATOM 214 OG SER A 14 4.800 -6.039 -2.327 0.00 0.00 O +ATOM 215 H SER A 14 6.332 -4.681 1.131 0.00 0.00 H +ATOM 216 HA SER A 14 6.872 -6.476 -1.198 0.00 0.00 H +ATOM 217 1HB SER A 14 4.515 -5.452 -0.401 0.00 0.00 H +ATOM 218 2HB SER A 14 4.998 -4.181 -1.482 0.00 0.00 H +ATOM 219 HG SER A 14 3.937 -6.470 -2.076 0.00 0.00 H +ATOM 220 N GLY A 15 8.565 -3.977 -0.761 0.00 0.00 N +ATOM 221 CA GLY A 15 9.672 -3.163 -1.282 0.00 0.00 C +ATOM 222 C GLY A 15 9.268 -1.785 -1.820 0.00 0.00 C +ATOM 223 O GLY A 15 9.964 -1.240 -2.674 0.00 0.00 O +ATOM 224 H GLY A 15 8.599 -4.262 0.210 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.403 -3.009 -0.487 0.00 0.00 H +ATOM 226 2HA GLY A 15 10.168 -3.709 -2.087 0.00 0.00 H +ATOM 227 N ARG A 16 8.140 -1.233 -1.349 0.00 0.00 N +ATOM 228 CA ARG A 16 7.498 -0.025 -1.884 0.00 0.00 C +ATOM 229 C ARG A 16 6.929 0.860 -0.758 0.00 0.00 C +ATOM 230 O ARG A 16 6.271 0.329 0.139 0.00 0.00 O +ATOM 231 CB ARG A 16 6.407 -0.441 -2.895 0.00 0.00 C +ATOM 232 CG ARG A 16 5.361 -1.404 -2.301 0.00 0.00 C +ATOM 233 CD ARG A 16 4.279 -1.827 -3.291 0.00 0.00 C +ATOM 234 NE ARG A 16 4.779 -2.819 -4.260 0.00 0.00 N +ATOM 235 CZ ARG A 16 4.349 -2.952 -5.509 0.00 0.00 C +ATOM 236 NH1 ARG A 16 3.327 -2.269 -5.969 0.00 0.00 N +ATOM 237 NH2 ARG A 16 4.939 -3.800 -6.319 0.00 0.00 N +ATOM 238 H ARG A 16 7.655 -1.742 -0.622 0.00 0.00 H +ATOM 239 HA ARG A 16 8.255 0.540 -2.429 0.00 0.00 H +ATOM 240 1HB ARG A 16 5.902 0.443 -3.234 0.00 0.00 H +ATOM 241 2HB ARG A 16 6.890 -0.927 -3.745 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.869 -2.285 -1.958 0.00 0.00 H +ATOM 243 2HG ARG A 16 4.860 -0.926 -1.472 0.00 0.00 H +ATOM 244 1HD ARG A 16 3.459 -2.256 -2.747 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.903 -0.939 -3.800 0.00 0.00 H +ATOM 246 HE ARG A 16 5.524 -3.428 -3.947 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 2.617 -2.056 -5.244 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 3.019 -2.337 -6.918 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 5.659 -4.401 -5.958 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 4.587 -3.922 -7.250 0.00 0.00 H +ATOM 251 N PRO A 17 7.128 2.192 -0.787 0.00 0.00 N +ATOM 252 CA PRO A 17 6.585 3.097 0.228 0.00 0.00 C +ATOM 253 C PRO A 17 5.060 3.276 0.076 0.00 0.00 C +ATOM 254 O PRO A 17 4.523 3.016 -1.003 0.00 0.00 O +ATOM 255 CB PRO A 17 7.327 4.419 0.005 0.00 0.00 C +ATOM 256 CG PRO A 17 7.594 4.418 -1.499 0.00 0.00 C +ATOM 257 CD PRO A 17 7.848 2.945 -1.807 0.00 0.00 C +ATOM 258 HA PRO A 17 6.811 2.711 1.221 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.717 5.255 0.287 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.275 4.397 0.543 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.743 4.783 -2.041 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.452 5.039 -1.758 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.478 2.699 -2.783 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.915 2.731 -1.732 0.00 0.00 H +ATOM 265 N PRO A 18 4.352 3.730 1.131 0.00 0.00 N +ATOM 266 CA PRO A 18 2.910 3.955 1.082 0.00 0.00 C +ATOM 267 C PRO A 18 2.524 5.163 0.203 0.00 0.00 C +ATOM 268 O PRO A 18 3.330 6.074 0.016 0.00 0.00 O +ATOM 269 CB PRO A 18 2.481 4.156 2.540 0.00 0.00 C +ATOM 270 CG PRO A 18 3.734 4.715 3.207 0.00 0.00 C +ATOM 271 CD PRO A 18 4.864 4.002 2.467 0.00 0.00 C +ATOM 272 HA PRO A 18 2.431 3.060 0.690 0.00 0.00 H +ATOM 273 1HB PRO A 18 1.667 4.852 2.608 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.235 3.190 2.981 0.00 0.00 H +ATOM 275 1HG PRO A 18 3.798 5.778 3.077 0.00 0.00 H +ATOM 276 2HG PRO A 18 3.753 4.504 4.277 0.00 0.00 H +ATOM 277 1HD PRO A 18 5.732 4.631 2.414 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.090 3.058 2.966 0.00 0.00 H +ATOM 279 N PRO A 19 1.275 5.206 -0.306 0.00 0.00 N +ATOM 280 CA PRO A 19 0.771 6.284 -1.164 0.00 0.00 C +ATOM 281 C PRO A 19 0.330 7.537 -0.389 0.00 0.00 C +ATOM 282 O PRO A 19 0.160 8.598 -0.988 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.429 5.664 -1.889 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.979 4.669 -0.864 0.00 0.00 C +ATOM 285 CD PRO A 19 0.284 4.149 -0.189 0.00 0.00 C +ATOM 286 HA PRO A 19 1.528 6.574 -1.894 0.00 0.00 H +ATOM 287 1HB PRO A 19 -1.160 6.411 -2.131 0.00 0.00 H +ATOM 288 2HB PRO A 19 -0.083 5.121 -2.771 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.622 5.157 -0.157 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.531 3.860 -1.339 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.091 3.933 0.844 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.650 3.279 -0.729 0.00 0.00 H +ATOM 293 N SER A 20 0.116 7.403 0.925 0.00 0.00 N +ATOM 294 CA SER A 20 -0.336 8.429 1.868 0.00 0.00 C +ATOM 295 C SER A 20 0.288 8.158 3.235 0.00 0.00 C +ATOM 296 O SER A 20 1.091 8.990 3.697 0.00 0.00 O +ATOM 297 CB SER A 20 -1.868 8.401 1.974 0.00 0.00 C +ATOM 298 OG SER A 20 -2.214 7.177 2.590 0.00 0.00 O +ATOM 299 OXT SER A 20 -0.112 7.093 3.776 0.00 0.00 O +ATOM 300 H SER A 20 0.272 6.489 1.323 0.00 0.00 H +ATOM 301 HA SER A 20 -0.007 9.414 1.535 0.00 0.00 H +ATOM 302 1HB SER A 20 -2.212 9.224 2.570 0.00 0.00 H +ATOM 303 2HB SER A 20 -2.324 8.479 0.986 0.00 0.00 H +ATOM 304 HG SER A 20 -1.394 7.015 3.184 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 28 +ATOM 1 N ASN A 1 -4.637 8.314 0.281 0.00 0.00 N +ATOM 2 CA ASN A 1 -5.414 7.451 -0.654 0.00 0.00 C +ATOM 3 C ASN A 1 -4.552 6.258 -1.103 0.00 0.00 C +ATOM 4 O ASN A 1 -3.410 6.182 -0.671 0.00 0.00 O +ATOM 5 CB ASN A 1 -5.986 8.274 -1.830 0.00 0.00 C +ATOM 6 CG ASN A 1 -7.060 7.510 -2.606 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -7.598 6.525 -2.122 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -7.361 7.888 -3.833 0.00 0.00 N +ATOM 9 1H ASN A 1 -4.274 7.750 1.038 0.00 0.00 H +ATOM 10 2H ASN A 1 -3.845 8.730 -0.193 0.00 0.00 H +ATOM 11 3H ASN A 1 -5.220 9.048 0.659 0.00 0.00 H +ATOM 12 HA ASN A 1 -6.264 7.034 -0.107 0.00 0.00 H +ATOM 13 1HB ASN A 1 -6.417 9.177 -1.442 0.00 0.00 H +ATOM 14 2HB ASN A 1 -5.178 8.555 -2.505 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -6.930 8.673 -4.294 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -8.069 7.331 -4.288 0.00 0.00 H +ATOM 17 N LEU A 2 -5.081 5.309 -1.895 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.421 4.095 -2.428 0.00 0.00 C +ATOM 19 C LEU A 2 -3.907 3.086 -1.373 0.00 0.00 C +ATOM 20 O LEU A 2 -3.438 2.004 -1.727 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.323 4.462 -3.461 0.00 0.00 C +ATOM 22 CG LEU A 2 -3.852 4.852 -4.858 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -4.240 6.330 -4.955 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -2.790 4.587 -5.929 0.00 0.00 C +ATOM 25 H LEU A 2 -6.060 5.437 -2.149 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.183 3.538 -2.975 0.00 0.00 H +ATOM 27 1HB LEU A 2 -2.763 5.291 -3.073 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.689 3.583 -3.592 0.00 0.00 H +ATOM 29 HG LEU A 2 -4.724 4.242 -5.093 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -5.010 6.557 -4.229 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -3.370 6.961 -4.774 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -4.633 6.540 -5.950 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -1.903 5.190 -5.739 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -2.517 3.530 -5.926 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -3.189 4.833 -6.912 0.00 0.00 H +ATOM 36 N TYR A 3 -4.044 3.394 -0.080 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.489 2.632 1.037 0.00 0.00 C +ATOM 38 C TYR A 3 -3.961 1.172 1.078 0.00 0.00 C +ATOM 39 O TYR A 3 -3.161 0.277 1.338 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.815 3.362 2.349 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.670 3.331 3.335 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.776 4.416 3.400 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.480 2.213 4.167 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.707 4.403 4.312 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.407 2.188 5.077 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.523 3.285 5.158 0.00 0.00 C +ATOM 47 OH TYR A 3 0.472 3.267 6.085 0.00 0.00 O +ATOM 48 H TYR A 3 -4.369 4.327 0.113 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.405 2.622 0.917 0.00 0.00 H +ATOM 50 1HB TYR A 3 -4.046 4.385 2.124 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.703 2.925 2.808 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.914 5.270 2.750 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.164 1.380 4.111 0.00 0.00 H +ATOM 54 HE1 TYR A 3 -0.031 5.245 4.351 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.257 1.345 5.732 0.00 0.00 H +ATOM 56 HH TYR A 3 0.616 4.135 6.463 0.00 0.00 H +ATOM 57 N ILE A 4 -5.240 0.915 0.764 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.800 -0.440 0.662 0.00 0.00 C +ATOM 59 C ILE A 4 -5.054 -1.256 -0.409 0.00 0.00 C +ATOM 60 O ILE A 4 -4.725 -2.421 -0.194 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.321 -0.381 0.365 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.099 0.508 1.368 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.932 -1.793 0.371 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.620 1.792 0.710 0.00 0.00 C +ATOM 65 H ILE A 4 -5.837 1.705 0.575 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.656 -0.946 1.618 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.455 0.022 -0.641 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -8.933 -0.049 1.751 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.469 0.772 2.219 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.495 -2.396 -0.421 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.751 -2.278 1.331 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.007 -1.735 0.196 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.790 2.390 0.335 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.288 1.538 -0.114 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.178 2.375 1.445 0.00 0.00 H +ATOM 76 N GLN A 5 -4.758 -0.632 -1.557 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.009 -1.246 -2.650 0.00 0.00 C +ATOM 78 C GLN A 5 -2.556 -1.532 -2.257 0.00 0.00 C +ATOM 79 O GLN A 5 -2.056 -2.621 -2.522 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.126 -0.385 -3.921 0.00 0.00 C +ATOM 81 CG GLN A 5 -4.525 -1.255 -5.121 0.00 0.00 C +ATOM 82 CD GLN A 5 -4.816 -0.407 -6.354 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -5.867 0.201 -6.470 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -3.916 -0.347 -7.314 0.00 0.00 N +ATOM 85 H GLN A 5 -4.955 0.358 -1.625 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.460 -2.209 -2.849 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.872 0.371 -3.769 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.180 0.117 -4.130 0.00 0.00 H +ATOM 89 1HG GLN A 5 -3.722 -1.931 -5.344 0.00 0.00 H +ATOM 90 2HG GLN A 5 -5.434 -1.805 -4.876 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -3.043 -0.844 -7.271 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -4.190 0.218 -8.099 0.00 0.00 H +ATOM 93 N TRP A 6 -1.905 -0.591 -1.563 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.573 -0.794 -0.989 0.00 0.00 C +ATOM 95 C TRP A 6 -0.539 -1.937 0.047 0.00 0.00 C +ATOM 96 O TRP A 6 0.365 -2.772 0.016 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.090 0.537 -0.404 0.00 0.00 C +ATOM 98 CG TRP A 6 1.273 0.496 0.209 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.441 0.483 -0.473 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.630 0.425 1.623 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.492 0.396 0.418 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.053 0.371 1.722 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.899 0.398 2.830 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.719 0.302 2.954 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.557 0.314 4.072 0.00 0.00 C +ATOM 106 CH2 TRP A 6 2.961 0.267 4.137 0.00 0.00 C +ATOM 107 H TRP A 6 -2.385 0.292 -1.412 0.00 0.00 H +ATOM 108 HA TRP A 6 0.108 -1.080 -1.790 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.079 1.264 -1.193 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.793 0.874 0.356 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.536 0.516 -1.550 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.475 0.350 0.133 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.179 0.447 2.791 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.797 0.257 2.979 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 0.979 0.296 4.987 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.455 0.210 5.097 0.00 0.00 H +ATOM 117 N LEU A 7 -1.539 -2.023 0.936 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.647 -3.114 1.911 0.00 0.00 C +ATOM 119 C LEU A 7 -1.880 -4.491 1.263 0.00 0.00 C +ATOM 120 O LEU A 7 -1.299 -5.464 1.739 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.744 -2.801 2.945 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.387 -1.679 3.942 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.618 -1.346 4.787 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.248 -2.065 4.893 0.00 0.00 C +ATOM 125 H LEU A 7 -2.229 -1.275 0.955 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.693 -3.194 2.432 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.630 -2.508 2.415 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.953 -3.706 3.517 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.088 -0.784 3.401 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.425 -0.996 4.140 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.951 -2.230 5.330 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.378 -0.561 5.504 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.499 -2.980 5.429 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.325 -2.214 4.336 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -1.082 -1.265 5.612 0.00 0.00 H +ATOM 136 N LYS A 8 -2.664 -4.593 0.174 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.892 -5.859 -0.562 0.00 0.00 C +ATOM 138 C LYS A 8 -1.591 -6.528 -1.022 0.00 0.00 C +ATOM 139 O LYS A 8 -1.477 -7.746 -0.936 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.818 -5.628 -1.769 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.295 -5.486 -1.357 0.00 0.00 C +ATOM 142 CD LYS A 8 -6.116 -4.646 -2.351 0.00 0.00 C +ATOM 143 CE LYS A 8 -6.882 -5.452 -3.401 0.00 0.00 C +ATOM 144 NZ LYS A 8 -7.477 -4.544 -4.411 0.00 0.00 N +ATOM 145 H LYS A 8 -3.145 -3.750 -0.132 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.367 -6.574 0.111 0.00 0.00 H +ATOM 147 1HB LYS A 8 -3.512 -4.730 -2.271 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.736 -6.467 -2.462 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.729 -6.465 -1.296 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.344 -4.993 -0.387 0.00 0.00 H +ATOM 151 1HD LYS A 8 -6.826 -4.068 -1.791 0.00 0.00 H +ATOM 152 2HD LYS A 8 -5.454 -3.961 -2.867 0.00 0.00 H +ATOM 153 1HE LYS A 8 -6.208 -6.131 -3.888 0.00 0.00 H +ATOM 154 2HE LYS A 8 -7.667 -6.022 -2.896 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -8.054 -3.846 -3.961 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -6.746 -4.071 -4.926 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -8.047 -5.062 -5.068 0.00 0.00 H +ATOM 158 N ASP A 9 -0.606 -5.739 -1.457 0.00 0.00 N +ATOM 159 CA ASP A 9 0.739 -6.198 -1.825 0.00 0.00 C +ATOM 160 C ASP A 9 1.651 -6.499 -0.611 0.00 0.00 C +ATOM 161 O ASP A 9 2.838 -6.780 -0.797 0.00 0.00 O +ATOM 162 CB ASP A 9 1.370 -5.155 -2.771 0.00 0.00 C +ATOM 163 CG ASP A 9 1.177 -5.531 -4.240 0.00 0.00 C +ATOM 164 OD1 ASP A 9 2.077 -6.215 -4.775 0.00 0.00 O +ATOM 165 OD2 ASP A 9 0.135 -5.136 -4.811 0.00 0.00 O +ATOM 166 H ASP A 9 -0.801 -4.748 -1.533 0.00 0.00 H +ATOM 167 HA ASP A 9 0.652 -7.136 -2.376 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.911 -4.202 -2.593 0.00 0.00 H +ATOM 169 2HB ASP A 9 2.441 -5.088 -2.597 0.00 0.00 H +ATOM 170 N GLY A 10 1.167 -6.398 0.637 0.00 0.00 N +ATOM 171 CA GLY A 10 1.944 -6.694 1.851 0.00 0.00 C +ATOM 172 C GLY A 10 2.520 -5.474 2.584 0.00 0.00 C +ATOM 173 O GLY A 10 3.356 -5.650 3.475 0.00 0.00 O +ATOM 174 H GLY A 10 0.189 -6.147 0.762 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.294 -7.220 2.549 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.770 -7.362 1.607 0.00 0.00 H +ATOM 177 N GLY A 11 2.100 -4.254 2.229 0.00 0.00 N +ATOM 178 CA GLY A 11 2.528 -2.992 2.832 0.00 0.00 C +ATOM 179 C GLY A 11 4.060 -2.837 2.922 0.00 0.00 C +ATOM 180 O GLY A 11 4.712 -2.686 1.888 0.00 0.00 O +ATOM 181 H GLY A 11 1.508 -4.184 1.407 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.150 -2.182 2.211 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.067 -2.896 3.812 0.00 0.00 H +ATOM 184 N PRO A 12 4.678 -2.872 4.125 0.00 0.00 N +ATOM 185 CA PRO A 12 6.137 -2.792 4.262 0.00 0.00 C +ATOM 186 C PRO A 12 6.903 -3.861 3.466 0.00 0.00 C +ATOM 187 O PRO A 12 8.043 -3.629 3.069 0.00 0.00 O +ATOM 188 CB PRO A 12 6.429 -2.936 5.761 0.00 0.00 C +ATOM 189 CG PRO A 12 5.120 -2.531 6.433 0.00 0.00 C +ATOM 190 CD PRO A 12 4.058 -2.991 5.436 0.00 0.00 C +ATOM 191 HA PRO A 12 6.463 -1.808 3.926 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.685 -3.949 6.004 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.254 -2.292 6.069 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.002 -3.028 7.377 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.080 -1.447 6.534 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.779 -4.009 5.628 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.172 -2.363 5.530 0.00 0.00 H +ATOM 198 N SER A 13 6.278 -5.017 3.209 0.00 0.00 N +ATOM 199 CA SER A 13 6.884 -6.142 2.489 0.00 0.00 C +ATOM 200 C SER A 13 6.737 -6.043 0.960 0.00 0.00 C +ATOM 201 O SER A 13 7.147 -6.960 0.254 0.00 0.00 O +ATOM 202 CB SER A 13 6.306 -7.461 3.021 0.00 0.00 C +ATOM 203 OG SER A 13 6.621 -7.599 4.395 0.00 0.00 O +ATOM 204 H SER A 13 5.320 -5.131 3.531 0.00 0.00 H +ATOM 205 HA SER A 13 7.953 -6.155 2.698 0.00 0.00 H +ATOM 206 1HB SER A 13 5.240 -7.459 2.898 0.00 0.00 H +ATOM 207 2HB SER A 13 6.742 -8.301 2.479 0.00 0.00 H +ATOM 208 HG SER A 13 5.808 -7.714 4.892 0.00 0.00 H +ATOM 209 N SER A 14 6.176 -4.942 0.434 0.00 0.00 N +ATOM 210 CA SER A 14 5.884 -4.748 -0.996 0.00 0.00 C +ATOM 211 C SER A 14 7.004 -4.076 -1.802 0.00 0.00 C +ATOM 212 O SER A 14 6.860 -3.890 -3.006 0.00 0.00 O +ATOM 213 CB SER A 14 4.636 -3.874 -1.140 0.00 0.00 C +ATOM 214 OG SER A 14 3.598 -4.383 -0.343 0.00 0.00 O +ATOM 215 H SER A 14 5.795 -4.245 1.069 0.00 0.00 H +ATOM 216 HA SER A 14 5.675 -5.716 -1.456 0.00 0.00 H +ATOM 217 1HB SER A 14 4.865 -2.873 -0.828 0.00 0.00 H +ATOM 218 2HB SER A 14 4.320 -3.854 -2.182 0.00 0.00 H +ATOM 219 HG SER A 14 3.437 -5.331 -0.578 0.00 0.00 H +ATOM 220 N GLY A 15 8.091 -3.636 -1.156 0.00 0.00 N +ATOM 221 CA GLY A 15 9.222 -2.961 -1.807 0.00 0.00 C +ATOM 222 C GLY A 15 8.979 -1.499 -2.225 0.00 0.00 C +ATOM 223 O GLY A 15 9.937 -0.811 -2.570 0.00 0.00 O +ATOM 224 H GLY A 15 8.136 -3.819 -0.163 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.080 -2.981 -1.136 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.494 -3.517 -2.706 0.00 0.00 H +ATOM 227 N ARG A 16 7.733 -1.005 -2.166 0.00 0.00 N +ATOM 228 CA ARG A 16 7.340 0.378 -2.469 0.00 0.00 C +ATOM 229 C ARG A 16 6.864 1.090 -1.189 0.00 0.00 C +ATOM 230 O ARG A 16 6.138 0.469 -0.408 0.00 0.00 O +ATOM 231 CB ARG A 16 6.242 0.351 -3.552 0.00 0.00 C +ATOM 232 CG ARG A 16 5.909 1.749 -4.102 0.00 0.00 C +ATOM 233 CD ARG A 16 4.828 1.696 -5.186 0.00 0.00 C +ATOM 234 NE ARG A 16 4.677 3.011 -5.838 0.00 0.00 N +ATOM 235 CZ ARG A 16 4.080 3.264 -6.997 0.00 0.00 C +ATOM 236 NH1 ARG A 16 3.453 2.326 -7.670 0.00 0.00 N +ATOM 237 NH2 ARG A 16 4.108 4.474 -7.504 0.00 0.00 N +ATOM 238 H ARG A 16 7.011 -1.654 -1.889 0.00 0.00 H +ATOM 239 HA ARG A 16 8.211 0.896 -2.870 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.577 -0.266 -4.364 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.337 -0.100 -3.141 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.561 2.365 -3.295 0.00 0.00 H +ATOM 243 2HG ARG A 16 6.814 2.176 -4.534 0.00 0.00 H +ATOM 244 1HD ARG A 16 5.104 0.967 -5.923 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.881 1.398 -4.732 0.00 0.00 H +ATOM 246 HE ARG A 16 5.099 3.795 -5.368 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 3.423 1.404 -7.274 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 3.006 2.520 -8.548 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 4.586 5.218 -7.026 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 3.669 4.656 -8.390 0.00 0.00 H +ATOM 251 N PRO A 17 7.209 2.375 -0.963 0.00 0.00 N +ATOM 252 CA PRO A 17 6.738 3.134 0.201 0.00 0.00 C +ATOM 253 C PRO A 17 5.208 3.346 0.203 0.00 0.00 C +ATOM 254 O PRO A 17 4.576 3.259 -0.855 0.00 0.00 O +ATOM 255 CB PRO A 17 7.490 4.471 0.149 0.00 0.00 C +ATOM 256 CG PRO A 17 7.846 4.634 -1.326 0.00 0.00 C +ATOM 257 CD PRO A 17 8.110 3.196 -1.761 0.00 0.00 C +ATOM 258 HA PRO A 17 7.021 2.596 1.106 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.862 5.275 0.482 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.407 4.394 0.736 0.00 0.00 H +ATOM 261 1HG PRO A 17 7.031 5.063 -1.877 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.720 5.268 -1.469 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.900 3.076 -2.806 0.00 0.00 H +ATOM 264 2HD PRO A 17 9.141 2.925 -1.531 0.00 0.00 H +ATOM 265 N PRO A 18 4.607 3.648 1.372 0.00 0.00 N +ATOM 266 CA PRO A 18 3.168 3.868 1.495 0.00 0.00 C +ATOM 267 C PRO A 18 2.728 5.176 0.813 0.00 0.00 C +ATOM 268 O PRO A 18 3.421 6.189 0.932 0.00 0.00 O +ATOM 269 CB PRO A 18 2.880 3.905 2.999 0.00 0.00 C +ATOM 270 CG PRO A 18 4.202 4.357 3.615 0.00 0.00 C +ATOM 271 CD PRO A 18 5.252 3.767 2.674 0.00 0.00 C +ATOM 272 HA PRO A 18 2.650 3.021 1.056 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.097 4.604 3.221 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.640 2.905 3.351 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.268 5.428 3.640 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.322 3.987 4.633 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.103 4.418 2.610 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.544 2.776 3.024 0.00 0.00 H +ATOM 279 N PRO A 19 1.566 5.189 0.135 0.00 0.00 N +ATOM 280 CA PRO A 19 0.986 6.406 -0.419 0.00 0.00 C +ATOM 281 C PRO A 19 0.340 7.243 0.694 0.00 0.00 C +ATOM 282 O PRO A 19 -0.310 6.698 1.588 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.045 5.908 -1.435 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.542 4.596 -0.823 0.00 0.00 C +ATOM 285 CD PRO A 19 0.688 4.050 -0.100 0.00 0.00 C +ATOM 286 HA PRO A 19 1.751 6.996 -0.927 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.849 6.611 -1.542 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.455 5.698 -2.382 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.344 4.774 -0.133 0.00 0.00 H +ATOM 290 2HG PRO A 19 -0.898 3.904 -1.584 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.402 3.603 0.833 0.00 0.00 H +ATOM 292 2HD PRO A 19 1.199 3.327 -0.734 0.00 0.00 H +ATOM 293 N SER A 20 0.480 8.571 0.624 0.00 0.00 N +ATOM 294 CA SER A 20 -0.125 9.511 1.572 0.00 0.00 C +ATOM 295 C SER A 20 -0.770 10.671 0.820 0.00 0.00 C +ATOM 296 O SER A 20 -2.016 10.756 0.905 0.00 0.00 O +ATOM 297 CB SER A 20 0.919 9.961 2.597 0.00 0.00 C +ATOM 298 OG SER A 20 0.248 10.488 3.720 0.00 0.00 O +ATOM 299 OXT SER A 20 -0.011 11.405 0.152 0.00 0.00 O +ATOM 300 H SER A 20 1.013 8.983 -0.129 0.00 0.00 H +ATOM 301 HA SER A 20 -0.928 9.009 2.110 0.00 0.00 H +ATOM 302 1HB SER A 20 1.519 9.122 2.895 0.00 0.00 H +ATOM 303 2HB SER A 20 1.582 10.712 2.159 0.00 0.00 H +ATOM 304 HG SER A 20 -0.420 11.104 3.405 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 29 +ATOM 1 N ASN A 1 -8.605 5.735 -1.508 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.571 6.051 -0.495 0.00 0.00 C +ATOM 3 C ASN A 1 -6.164 5.538 -0.832 0.00 0.00 C +ATOM 4 O ASN A 1 -5.240 5.940 -0.139 0.00 0.00 O +ATOM 5 CB ASN A 1 -8.006 5.614 0.920 0.00 0.00 C +ATOM 6 CG ASN A 1 -8.446 6.833 1.721 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -7.636 7.667 2.079 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -9.727 7.012 1.978 0.00 0.00 N +ATOM 9 1H ASN A 1 -8.317 6.060 -2.422 0.00 0.00 H +ATOM 10 2H ASN A 1 -8.771 4.738 -1.536 0.00 0.00 H +ATOM 11 3H ASN A 1 -9.471 6.197 -1.263 0.00 0.00 H +ATOM 12 HA ASN A 1 -7.456 7.138 -0.461 0.00 0.00 H +ATOM 13 1HB ASN A 1 -8.823 4.923 0.844 0.00 0.00 H +ATOM 14 2HB ASN A 1 -7.168 5.160 1.453 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -10.461 6.361 1.754 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -9.905 7.847 2.515 0.00 0.00 H +ATOM 17 N LEU A 2 -5.966 4.679 -1.852 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.666 4.117 -2.283 0.00 0.00 C +ATOM 19 C LEU A 2 -4.002 3.168 -1.262 0.00 0.00 C +ATOM 20 O LEU A 2 -3.524 2.099 -1.642 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.717 5.253 -2.748 0.00 0.00 C +ATOM 22 CG LEU A 2 -3.317 5.246 -4.235 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -2.553 3.980 -4.653 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -4.536 5.478 -5.132 0.00 0.00 C +ATOM 25 H LEU A 2 -6.737 4.358 -2.414 0.00 0.00 H +ATOM 26 HA LEU A 2 -4.871 3.489 -3.150 0.00 0.00 H +ATOM 27 1HB LEU A 2 -4.203 6.188 -2.545 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.806 5.212 -2.162 0.00 0.00 H +ATOM 29 HG LEU A 2 -2.646 6.094 -4.387 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -1.523 4.249 -4.893 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -2.534 3.243 -3.853 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -3.005 3.530 -5.537 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -5.218 4.631 -5.088 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -5.054 6.385 -4.819 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -4.203 5.612 -6.162 0.00 0.00 H +ATOM 36 N TYR A 3 -4.025 3.502 0.030 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.458 2.724 1.133 0.00 0.00 C +ATOM 38 C TYR A 3 -3.964 1.270 1.170 0.00 0.00 C +ATOM 39 O TYR A 3 -3.186 0.358 1.441 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.738 3.456 2.457 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.570 3.419 3.420 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.797 4.577 3.646 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.245 2.219 4.078 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.713 4.539 4.544 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.149 2.170 4.960 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.388 3.333 5.204 0.00 0.00 C +ATOM 47 OH TYR A 3 0.627 3.280 6.107 0.00 0.00 O +ATOM 48 H TYR A 3 -4.367 4.438 0.237 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.377 2.691 0.989 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.966 4.481 2.238 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.614 3.021 2.941 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -2.032 5.503 3.135 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -2.836 1.333 3.908 0.00 0.00 H +ATOM 54 HE1 TYR A 3 -0.128 5.433 4.713 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -0.891 1.259 5.474 0.00 0.00 H +ATOM 56 HH TYR A 3 0.617 4.042 6.689 0.00 0.00 H +ATOM 57 N ILE A 4 -5.244 1.037 0.838 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.834 -0.306 0.713 0.00 0.00 C +ATOM 59 C ILE A 4 -5.105 -1.123 -0.367 0.00 0.00 C +ATOM 60 O ILE A 4 -4.724 -2.268 -0.130 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.352 -0.235 0.407 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.137 0.689 1.373 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.972 -1.643 0.457 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.547 2.007 0.707 0.00 0.00 C +ATOM 65 H ILE A 4 -5.819 1.844 0.651 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.700 -0.825 1.663 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.482 0.137 -0.611 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -9.022 0.177 1.699 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.548 0.901 2.265 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.504 -2.298 -0.279 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.845 -2.074 1.451 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.037 -1.590 0.226 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.664 2.587 0.439 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.134 1.802 -0.191 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.164 2.579 1.400 0.00 0.00 H +ATOM 76 N GLN A 5 -4.897 -0.530 -1.550 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.198 -1.155 -2.673 0.00 0.00 C +ATOM 78 C GLN A 5 -2.723 -1.419 -2.333 0.00 0.00 C +ATOM 79 O GLN A 5 -2.200 -2.473 -2.684 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.336 -0.262 -3.917 0.00 0.00 C +ATOM 81 CG GLN A 5 -3.914 -0.964 -5.221 0.00 0.00 C +ATOM 82 CD GLN A 5 -5.086 -1.137 -6.184 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -5.679 -0.180 -6.653 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -5.471 -2.356 -6.511 0.00 0.00 N +ATOM 85 H GLN A 5 -5.132 0.448 -1.635 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.672 -2.115 -2.879 0.00 0.00 H +ATOM 87 1HB GLN A 5 -5.362 0.038 -4.009 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.724 0.632 -3.790 0.00 0.00 H +ATOM 89 1HG GLN A 5 -3.155 -0.376 -5.701 0.00 0.00 H +ATOM 90 2HG GLN A 5 -3.469 -1.937 -5.010 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -4.984 -3.177 -6.199 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -6.221 -2.372 -7.181 0.00 0.00 H +ATOM 93 N TRP A 6 -2.071 -0.497 -1.615 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.715 -0.699 -1.098 0.00 0.00 C +ATOM 95 C TRP A 6 -0.639 -1.865 -0.097 0.00 0.00 C +ATOM 96 O TRP A 6 0.196 -2.757 -0.250 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.203 0.608 -0.484 0.00 0.00 C +ATOM 98 CG TRP A 6 1.201 0.530 0.024 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.311 0.523 -0.750 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.672 0.404 1.403 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.428 0.392 0.050 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.094 0.319 1.381 0.00 0.00 C +ATOM 103 CE3 TRP A 6 1.048 0.358 2.668 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.864 0.210 2.546 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.810 0.242 3.848 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.214 0.174 3.791 0.00 0.00 C +ATOM 107 H TRP A 6 -2.559 0.372 -1.412 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.064 -0.958 -1.933 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.249 1.374 -1.234 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.852 0.901 0.340 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.315 0.589 -1.829 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.395 0.361 -0.282 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.028 0.427 2.725 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.940 0.156 2.473 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.316 0.221 4.810 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.792 0.099 4.701 0.00 0.00 H +ATOM 117 N LEU A 7 -1.536 -1.900 0.899 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.617 -3.007 1.855 0.00 0.00 C +ATOM 119 C LEU A 7 -1.901 -4.357 1.181 0.00 0.00 C +ATOM 120 O LEU A 7 -1.360 -5.362 1.635 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.675 -2.710 2.932 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.221 -1.687 3.991 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.385 -1.386 4.937 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.031 -2.194 4.815 0.00 0.00 C +ATOM 125 H LEU A 7 -2.191 -1.126 0.991 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.645 -3.114 2.334 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.552 -2.327 2.447 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.922 -3.640 3.447 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.930 -0.760 3.500 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.245 -1.036 4.365 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.661 -2.286 5.488 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.096 -0.608 5.644 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.172 -3.243 5.075 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.114 -2.086 4.240 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.929 -1.613 5.731 0.00 0.00 H +ATOM 136 N LYS A 8 -2.692 -4.379 0.094 0.00 0.00 N +ATOM 137 CA LYS A 8 -3.020 -5.583 -0.687 0.00 0.00 C +ATOM 138 C LYS A 8 -1.785 -6.364 -1.155 0.00 0.00 C +ATOM 139 O LYS A 8 -1.838 -7.588 -1.203 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.879 -5.189 -1.903 0.00 0.00 C +ATOM 141 CG LYS A 8 -4.659 -6.371 -2.495 0.00 0.00 C +ATOM 142 CD LYS A 8 -5.247 -6.001 -3.867 0.00 0.00 C +ATOM 143 CE LYS A 8 -6.373 -6.957 -4.272 0.00 0.00 C +ATOM 144 NZ LYS A 8 -7.632 -6.645 -3.554 0.00 0.00 N +ATOM 145 H LYS A 8 -3.148 -3.504 -0.155 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.595 -6.254 -0.047 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.579 -4.436 -1.597 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.229 -4.772 -2.673 0.00 0.00 H +ATOM 149 1HG LYS A 8 -3.997 -7.208 -2.609 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.454 -6.641 -1.801 0.00 0.00 H +ATOM 151 1HD LYS A 8 -5.637 -5.002 -3.821 0.00 0.00 H +ATOM 152 2HD LYS A 8 -4.447 -6.061 -4.607 0.00 0.00 H +ATOM 153 1HE LYS A 8 -6.542 -6.870 -5.328 0.00 0.00 H +ATOM 154 2HE LYS A 8 -6.057 -7.983 -4.060 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -7.483 -6.699 -2.554 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -7.939 -5.708 -3.782 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -8.360 -7.298 -3.811 0.00 0.00 H +ATOM 158 N ASP A 9 -0.706 -5.663 -1.517 0.00 0.00 N +ATOM 159 CA ASP A 9 0.544 -6.266 -1.987 0.00 0.00 C +ATOM 160 C ASP A 9 1.293 -6.977 -0.843 0.00 0.00 C +ATOM 161 O ASP A 9 1.650 -8.148 -0.961 0.00 0.00 O +ATOM 162 CB ASP A 9 1.392 -5.171 -2.653 0.00 0.00 C +ATOM 163 CG ASP A 9 2.434 -5.757 -3.608 0.00 0.00 C +ATOM 164 OD1 ASP A 9 3.525 -6.132 -3.128 0.00 0.00 O +ATOM 165 OD2 ASP A 9 2.117 -5.814 -4.817 0.00 0.00 O +ATOM 166 H ASP A 9 -0.755 -4.653 -1.452 0.00 0.00 H +ATOM 167 HA ASP A 9 0.304 -7.017 -2.743 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.744 -4.518 -3.205 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.878 -4.560 -1.892 0.00 0.00 H +ATOM 170 N GLY A 10 1.469 -6.281 0.289 0.00 0.00 N +ATOM 171 CA GLY A 10 2.142 -6.803 1.484 0.00 0.00 C +ATOM 172 C GLY A 10 2.644 -5.740 2.469 0.00 0.00 C +ATOM 173 O GLY A 10 3.613 -5.985 3.194 0.00 0.00 O +ATOM 174 H GLY A 10 1.155 -5.323 0.250 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.445 -7.452 2.016 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.995 -7.408 1.175 0.00 0.00 H +ATOM 177 N GLY A 11 2.028 -4.548 2.496 0.00 0.00 N +ATOM 178 CA GLY A 11 2.465 -3.422 3.328 0.00 0.00 C +ATOM 179 C GLY A 11 3.961 -3.104 3.147 0.00 0.00 C +ATOM 180 O GLY A 11 4.428 -3.060 2.005 0.00 0.00 O +ATOM 181 H GLY A 11 1.229 -4.418 1.894 0.00 0.00 H +ATOM 182 1HA GLY A 11 1.897 -2.535 3.047 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.242 -3.663 4.366 0.00 0.00 H +ATOM 184 N PRO A 12 4.744 -2.895 4.229 0.00 0.00 N +ATOM 185 CA PRO A 12 6.184 -2.626 4.136 0.00 0.00 C +ATOM 186 C PRO A 12 6.990 -3.695 3.379 0.00 0.00 C +ATOM 187 O PRO A 12 8.035 -3.383 2.813 0.00 0.00 O +ATOM 188 CB PRO A 12 6.687 -2.517 5.581 0.00 0.00 C +ATOM 189 CG PRO A 12 5.435 -2.200 6.394 0.00 0.00 C +ATOM 190 CD PRO A 12 4.325 -2.910 5.621 0.00 0.00 C +ATOM 191 HA PRO A 12 6.325 -1.668 3.636 0.00 0.00 H +ATOM 192 1HB PRO A 12 7.124 -3.443 5.902 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.439 -1.733 5.682 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.516 -2.586 7.392 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.256 -1.124 6.386 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.214 -3.919 5.968 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.379 -2.387 5.767 0.00 0.00 H +ATOM 198 N SER A 13 6.507 -4.946 3.334 0.00 0.00 N +ATOM 199 CA SER A 13 7.187 -6.064 2.673 0.00 0.00 C +ATOM 200 C SER A 13 7.029 -6.063 1.139 0.00 0.00 C +ATOM 201 O SER A 13 7.451 -7.024 0.494 0.00 0.00 O +ATOM 202 CB SER A 13 6.706 -7.387 3.280 0.00 0.00 C +ATOM 203 OG SER A 13 7.516 -8.439 2.801 0.00 0.00 O +ATOM 204 H SER A 13 5.587 -5.127 3.723 0.00 0.00 H +ATOM 205 HA SER A 13 8.254 -5.982 2.881 0.00 0.00 H +ATOM 206 1HB SER A 13 6.777 -7.338 4.350 0.00 0.00 H +ATOM 207 2HB SER A 13 5.667 -7.570 3.006 0.00 0.00 H +ATOM 208 HG SER A 13 7.599 -8.303 1.840 0.00 0.00 H +ATOM 209 N SER A 14 6.431 -5.007 0.568 0.00 0.00 N +ATOM 210 CA SER A 14 6.122 -4.843 -0.863 0.00 0.00 C +ATOM 211 C SER A 14 7.243 -4.167 -1.670 0.00 0.00 C +ATOM 212 O SER A 14 7.126 -4.014 -2.885 0.00 0.00 O +ATOM 213 CB SER A 14 4.869 -3.968 -1.035 0.00 0.00 C +ATOM 214 OG SER A 14 3.852 -4.282 -0.111 0.00 0.00 O +ATOM 215 H SER A 14 6.092 -4.293 1.198 0.00 0.00 H +ATOM 216 HA SER A 14 5.916 -5.820 -1.304 0.00 0.00 H +ATOM 217 1HB SER A 14 5.148 -2.940 -0.902 0.00 0.00 H +ATOM 218 2HB SER A 14 4.489 -4.086 -2.049 0.00 0.00 H +ATOM 219 HG SER A 14 4.047 -3.794 0.729 0.00 0.00 H +ATOM 220 N GLY A 15 8.295 -3.658 -1.015 0.00 0.00 N +ATOM 221 CA GLY A 15 9.401 -2.924 -1.649 0.00 0.00 C +ATOM 222 C GLY A 15 9.095 -1.469 -2.050 0.00 0.00 C +ATOM 223 O GLY A 15 10.027 -0.688 -2.223 0.00 0.00 O +ATOM 224 H GLY A 15 8.323 -3.798 -0.013 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.254 -2.914 -0.971 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.705 -3.456 -2.552 0.00 0.00 H +ATOM 227 N ARG A 16 7.815 -1.082 -2.167 0.00 0.00 N +ATOM 228 CA ARG A 16 7.364 0.285 -2.472 0.00 0.00 C +ATOM 229 C ARG A 16 6.898 1.010 -1.194 0.00 0.00 C +ATOM 230 O ARG A 16 6.164 0.402 -0.414 0.00 0.00 O +ATOM 231 CB ARG A 16 6.227 0.209 -3.508 0.00 0.00 C +ATOM 232 CG ARG A 16 5.864 1.592 -4.069 0.00 0.00 C +ATOM 233 CD ARG A 16 4.667 1.536 -5.024 0.00 0.00 C +ATOM 234 NE ARG A 16 4.606 2.733 -5.883 0.00 0.00 N +ATOM 235 CZ ARG A 16 4.305 3.981 -5.540 0.00 0.00 C +ATOM 236 NH1 ARG A 16 3.982 4.326 -4.313 0.00 0.00 N +ATOM 237 NH2 ARG A 16 4.338 4.924 -6.455 0.00 0.00 N +ATOM 238 H ARG A 16 7.121 -1.806 -2.050 0.00 0.00 H +ATOM 239 HA ARG A 16 8.203 0.825 -2.912 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.538 -0.422 -4.318 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.345 -0.244 -3.049 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.623 2.244 -3.251 0.00 0.00 H +ATOM 243 2HG ARG A 16 6.729 1.984 -4.604 0.00 0.00 H +ATOM 244 1HD ARG A 16 4.756 0.665 -5.645 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.744 1.430 -4.452 0.00 0.00 H +ATOM 246 HE ARG A 16 4.837 2.583 -6.851 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 3.989 3.631 -3.582 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 3.762 5.278 -4.085 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 4.596 4.707 -7.402 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 4.116 5.872 -6.209 0.00 0.00 H +ATOM 251 N PRO A 17 7.232 2.303 -0.989 0.00 0.00 N +ATOM 252 CA PRO A 17 6.749 3.076 0.161 0.00 0.00 C +ATOM 253 C PRO A 17 5.224 3.306 0.130 0.00 0.00 C +ATOM 254 O PRO A 17 4.612 3.230 -0.945 0.00 0.00 O +ATOM 255 CB PRO A 17 7.515 4.405 0.107 0.00 0.00 C +ATOM 256 CG PRO A 17 7.835 4.571 -1.375 0.00 0.00 C +ATOM 257 CD PRO A 17 8.095 3.134 -1.819 0.00 0.00 C +ATOM 258 HA PRO A 17 7.009 2.547 1.078 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.905 5.214 0.461 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.445 4.313 0.672 0.00 0.00 H +ATOM 261 1HG PRO A 17 7.005 4.997 -1.906 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.703 5.210 -1.537 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.847 3.012 -2.856 0.00 0.00 H +ATOM 264 2HD PRO A 17 9.137 2.873 -1.630 0.00 0.00 H +ATOM 265 N PRO A 18 4.607 3.621 1.290 0.00 0.00 N +ATOM 266 CA PRO A 18 3.173 3.861 1.391 0.00 0.00 C +ATOM 267 C PRO A 18 2.768 5.155 0.668 0.00 0.00 C +ATOM 268 O PRO A 18 3.536 6.122 0.654 0.00 0.00 O +ATOM 269 CB PRO A 18 2.862 3.940 2.889 0.00 0.00 C +ATOM 270 CG PRO A 18 4.175 4.424 3.496 0.00 0.00 C +ATOM 271 CD PRO A 18 5.230 3.775 2.601 0.00 0.00 C +ATOM 272 HA PRO A 18 2.647 3.013 0.960 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.070 4.638 3.081 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.631 2.946 3.269 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.245 5.494 3.460 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.280 4.116 4.536 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.097 4.404 2.530 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.490 2.793 2.996 0.00 0.00 H +ATOM 279 N PRO A 19 1.558 5.206 0.088 0.00 0.00 N +ATOM 280 CA PRO A 19 1.036 6.414 -0.536 0.00 0.00 C +ATOM 281 C PRO A 19 0.580 7.431 0.525 0.00 0.00 C +ATOM 282 O PRO A 19 0.139 7.063 1.615 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.114 5.918 -1.419 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.641 4.693 -0.668 0.00 0.00 C +ATOM 285 CD PRO A 19 0.599 4.117 0.004 0.00 0.00 C +ATOM 286 HA PRO A 19 1.800 6.874 -1.164 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.876 6.667 -1.512 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.288 5.602 -2.384 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.374 4.978 0.062 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.084 3.963 -1.347 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.357 3.758 0.986 0.00 0.00 H +ATOM 292 2HD PRO A 19 1.015 3.321 -0.613 0.00 0.00 H +ATOM 293 N SER A 20 0.671 8.718 0.173 0.00 0.00 N +ATOM 294 CA SER A 20 0.166 9.881 0.915 0.00 0.00 C +ATOM 295 C SER A 20 -0.789 10.667 0.023 0.00 0.00 C +ATOM 296 O SER A 20 -1.886 10.995 0.519 0.00 0.00 O +ATOM 297 CB SER A 20 1.319 10.782 1.355 0.00 0.00 C +ATOM 298 OG SER A 20 2.016 10.129 2.391 0.00 0.00 O +ATOM 299 OXT SER A 20 -0.396 10.900 -1.142 0.00 0.00 O +ATOM 300 H SER A 20 0.997 8.943 -0.756 0.00 0.00 H +ATOM 301 HA SER A 20 -0.403 9.569 1.792 0.00 0.00 H +ATOM 302 1HB SER A 20 1.979 10.958 0.527 0.00 0.00 H +ATOM 303 2HB SER A 20 0.933 11.738 1.713 0.00 0.00 H +ATOM 304 HG SER A 20 1.901 9.185 2.245 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 30 +ATOM 1 N ASN A 1 -6.460 7.364 0.613 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.483 6.556 -0.103 0.00 0.00 C +ATOM 3 C ASN A 1 -6.889 5.287 -0.732 0.00 0.00 C +ATOM 4 O ASN A 1 -7.475 4.227 -0.571 0.00 0.00 O +ATOM 5 CB ASN A 1 -8.236 7.406 -1.144 0.00 0.00 C +ATOM 6 CG ASN A 1 -7.303 7.780 -2.289 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -6.233 8.314 -2.043 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -7.597 7.393 -3.514 0.00 0.00 N +ATOM 9 1H ASN A 1 -5.878 6.774 1.192 0.00 0.00 H +ATOM 10 2H ASN A 1 -5.887 7.854 -0.067 0.00 0.00 H +ATOM 11 3H ASN A 1 -6.912 8.053 1.197 0.00 0.00 H +ATOM 12 HA ASN A 1 -8.216 6.208 0.628 0.00 0.00 H +ATOM 13 1HB ASN A 1 -9.064 6.843 -1.530 0.00 0.00 H +ATOM 14 2HB ASN A 1 -8.607 8.320 -0.677 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -8.429 6.875 -3.745 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -6.919 7.643 -4.219 0.00 0.00 H +ATOM 17 N LEU A 2 -5.741 5.358 -1.420 0.00 0.00 N +ATOM 18 CA LEU A 2 -5.100 4.220 -2.108 0.00 0.00 C +ATOM 19 C LEU A 2 -4.341 3.246 -1.180 0.00 0.00 C +ATOM 20 O LEU A 2 -3.776 2.254 -1.644 0.00 0.00 O +ATOM 21 CB LEU A 2 -4.211 4.795 -3.233 0.00 0.00 C +ATOM 22 CG LEU A 2 -5.026 4.979 -4.531 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -4.502 6.140 -5.376 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -5.004 3.695 -5.367 0.00 0.00 C +ATOM 25 H LEU A 2 -5.329 6.267 -1.601 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.882 3.615 -2.569 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.822 5.746 -2.923 0.00 0.00 H +ATOM 28 2HB LEU A 2 -3.367 4.131 -3.434 0.00 0.00 H +ATOM 29 HG LEU A 2 -6.062 5.205 -4.277 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -4.492 7.057 -4.785 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -3.492 5.927 -5.725 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -5.154 6.287 -6.238 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -3.983 3.466 -5.675 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -5.397 2.860 -4.791 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -5.619 3.822 -6.259 0.00 0.00 H +ATOM 36 N TYR A 3 -4.369 3.488 0.136 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.657 2.701 1.145 0.00 0.00 C +ATOM 38 C TYR A 3 -4.098 1.228 1.178 0.00 0.00 C +ATOM 39 O TYR A 3 -3.268 0.347 1.389 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.837 3.357 2.523 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.642 3.161 3.434 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.695 4.196 3.573 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.458 1.945 4.120 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.570 4.016 4.396 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.331 1.761 4.945 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.383 2.798 5.082 0.00 0.00 C +ATOM 47 OH TYR A 3 0.699 2.647 5.890 0.00 0.00 O +ATOM 48 H TYR A 3 -4.905 4.281 0.443 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.597 2.723 0.895 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.991 4.410 2.383 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.732 2.959 3.008 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.824 5.137 3.055 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.179 1.149 4.003 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.151 4.808 4.521 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.180 0.826 5.463 0.00 0.00 H +ATOM 56 HH TYR A 3 0.441 2.460 6.795 0.00 0.00 H +ATOM 57 N ILE A 4 -5.388 0.955 0.919 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.920 -0.410 0.824 0.00 0.00 C +ATOM 59 C ILE A 4 -5.170 -1.190 -0.266 0.00 0.00 C +ATOM 60 O ILE A 4 -4.654 -2.276 -0.009 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.449 -0.413 0.570 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.252 0.393 1.623 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.973 -1.860 0.555 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.642 1.792 1.136 0.00 0.00 C +ATOM 65 H ILE A 4 -6.009 1.734 0.758 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.730 -0.915 1.773 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.642 0.008 -0.418 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -9.148 -0.149 1.858 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.684 0.477 2.549 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.552 -2.404 -0.285 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.704 -2.366 1.485 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.059 -1.868 0.448 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.779 2.452 1.188 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.018 1.751 0.113 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.431 2.192 1.775 0.00 0.00 H +ATOM 76 N GLN A 5 -5.097 -0.628 -1.481 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.416 -1.240 -2.624 0.00 0.00 C +ATOM 78 C GLN A 5 -2.926 -1.482 -2.349 0.00 0.00 C +ATOM 79 O GLN A 5 -2.406 -2.535 -2.707 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.601 -0.369 -3.878 0.00 0.00 C +ATOM 81 CG GLN A 5 -4.909 -1.238 -5.106 0.00 0.00 C +ATOM 82 CD GLN A 5 -4.680 -0.468 -6.398 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -5.535 0.265 -6.866 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -3.518 -0.604 -7.008 0.00 0.00 N +ATOM 85 H GLN A 5 -5.464 0.307 -1.591 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.871 -2.214 -2.798 0.00 0.00 H +ATOM 87 1HB GLN A 5 -5.414 0.312 -3.716 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.691 0.207 -4.059 0.00 0.00 H +ATOM 89 1HG GLN A 5 -4.269 -2.099 -5.094 0.00 0.00 H +ATOM 90 2HG GLN A 5 -5.953 -1.554 -5.065 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -2.791 -1.203 -6.654 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -3.429 -0.080 -7.861 0.00 0.00 H +ATOM 93 N TRP A 6 -2.259 -0.532 -1.681 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.876 -0.690 -1.231 0.00 0.00 C +ATOM 95 C TRP A 6 -0.716 -1.832 -0.211 0.00 0.00 C +ATOM 96 O TRP A 6 0.176 -2.668 -0.361 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.374 0.647 -0.679 0.00 0.00 C +ATOM 98 CG TRP A 6 1.038 0.612 -0.187 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.141 0.697 -0.963 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.520 0.464 1.184 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.265 0.595 -0.168 0.00 0.00 N +ATOM 102 CE2 TRP A 6 2.944 0.448 1.159 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.902 0.355 2.448 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.724 0.344 2.317 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.675 0.244 3.623 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.080 0.249 3.561 0.00 0.00 C +ATOM 107 H TRP A 6 -2.752 0.326 -1.458 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.260 -0.952 -2.093 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.441 1.380 -1.459 0.00 0.00 H +ATOM 110 2HB TRP A 6 -1.015 0.962 0.144 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.138 0.826 -2.038 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.223 0.685 -0.491 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.175 0.378 2.506 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.802 0.341 2.239 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.187 0.174 4.582 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.663 0.185 4.467 0.00 0.00 H +ATOM 117 N LEU A 7 -1.599 -1.914 0.796 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.593 -3.012 1.768 0.00 0.00 C +ATOM 119 C LEU A 7 -1.846 -4.384 1.129 0.00 0.00 C +ATOM 120 O LEU A 7 -1.193 -5.345 1.538 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.602 -2.751 2.902 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.105 -1.780 3.989 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.232 -1.537 4.996 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -0.894 -2.319 4.764 0.00 0.00 C +ATOM 125 H LEU A 7 -2.301 -1.181 0.888 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.591 -3.074 2.189 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.494 -2.341 2.469 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.838 -3.699 3.387 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.835 -0.833 3.527 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.108 -1.139 4.483 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.500 -2.472 5.489 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -2.913 -0.822 5.752 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.122 -3.301 5.179 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.027 -2.398 4.112 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.639 -1.639 5.576 0.00 0.00 H +ATOM 136 N LYS A 8 -2.722 -4.491 0.113 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.959 -5.749 -0.626 0.00 0.00 C +ATOM 138 C LYS A 8 -1.683 -6.372 -1.201 0.00 0.00 C +ATOM 139 O LYS A 8 -1.595 -7.593 -1.269 0.00 0.00 O +ATOM 140 CB LYS A 8 -4.007 -5.555 -1.743 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.443 -5.846 -1.265 0.00 0.00 C +ATOM 142 CD LYS A 8 -6.440 -4.718 -1.552 0.00 0.00 C +ATOM 143 CE LYS A 8 -6.997 -4.739 -2.978 0.00 0.00 C +ATOM 144 NZ LYS A 8 -7.865 -3.560 -3.222 0.00 0.00 N +ATOM 145 H LYS A 8 -3.252 -3.655 -0.124 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.328 -6.495 0.081 0.00 0.00 H +ATOM 147 1HB LYS A 8 -3.958 -4.540 -2.087 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.787 -6.243 -2.562 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.788 -6.734 -1.758 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.439 -6.011 -0.187 0.00 0.00 H +ATOM 151 1HD LYS A 8 -7.260 -4.808 -0.866 0.00 0.00 H +ATOM 152 2HD LYS A 8 -5.951 -3.767 -1.378 0.00 0.00 H +ATOM 153 1HE LYS A 8 -6.181 -4.725 -3.675 0.00 0.00 H +ATOM 154 2HE LYS A 8 -7.572 -5.660 -3.111 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -8.644 -3.562 -2.574 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -7.341 -2.706 -3.093 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -8.232 -3.580 -4.164 0.00 0.00 H +ATOM 158 N ASP A 9 -0.696 -5.556 -1.580 0.00 0.00 N +ATOM 159 CA ASP A 9 0.598 -6.026 -2.075 0.00 0.00 C +ATOM 160 C ASP A 9 1.519 -6.577 -0.966 0.00 0.00 C +ATOM 161 O ASP A 9 2.545 -7.185 -1.279 0.00 0.00 O +ATOM 162 CB ASP A 9 1.286 -4.862 -2.807 0.00 0.00 C +ATOM 163 CG ASP A 9 2.136 -5.346 -3.982 0.00 0.00 C +ATOM 164 OD1 ASP A 9 3.373 -5.444 -3.814 0.00 0.00 O +ATOM 165 OD2 ASP A 9 1.579 -5.513 -5.084 0.00 0.00 O +ATOM 166 H ASP A 9 -0.850 -4.558 -1.514 0.00 0.00 H +ATOM 167 HA ASP A 9 0.421 -6.829 -2.794 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.534 -4.192 -3.177 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.907 -4.305 -2.103 0.00 0.00 H +ATOM 170 N GLY A 10 1.200 -6.338 0.319 0.00 0.00 N +ATOM 171 CA GLY A 10 1.994 -6.734 1.492 0.00 0.00 C +ATOM 172 C GLY A 10 2.551 -5.569 2.334 0.00 0.00 C +ATOM 173 O GLY A 10 3.261 -5.808 3.315 0.00 0.00 O +ATOM 174 H GLY A 10 0.312 -5.879 0.502 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.360 -7.337 2.142 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.835 -7.356 1.186 0.00 0.00 H +ATOM 177 N GLY A 11 2.238 -4.314 1.983 0.00 0.00 N +ATOM 178 CA GLY A 11 2.630 -3.135 2.756 0.00 0.00 C +ATOM 179 C GLY A 11 4.156 -2.921 2.790 0.00 0.00 C +ATOM 180 O GLY A 11 4.786 -2.907 1.729 0.00 0.00 O +ATOM 181 H GLY A 11 1.725 -4.177 1.122 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.172 -2.252 2.310 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.237 -3.250 3.763 0.00 0.00 H +ATOM 184 N PRO A 12 4.785 -2.743 3.974 0.00 0.00 N +ATOM 185 CA PRO A 12 6.237 -2.551 4.077 0.00 0.00 C +ATOM 186 C PRO A 12 7.066 -3.702 3.485 0.00 0.00 C +ATOM 187 O PRO A 12 8.207 -3.486 3.077 0.00 0.00 O +ATOM 188 CB PRO A 12 6.543 -2.392 5.572 0.00 0.00 C +ATOM 189 CG PRO A 12 5.203 -2.021 6.203 0.00 0.00 C +ATOM 190 CD PRO A 12 4.182 -2.709 5.300 0.00 0.00 C +ATOM 191 HA PRO A 12 6.501 -1.628 3.560 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.913 -3.312 5.983 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.291 -1.616 5.745 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.137 -2.391 7.208 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.065 -0.941 6.157 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.987 -3.705 5.648 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.247 -2.149 5.311 0.00 0.00 H +ATOM 198 N SER A 13 6.502 -4.917 3.405 0.00 0.00 N +ATOM 199 CA SER A 13 7.196 -6.128 2.940 0.00 0.00 C +ATOM 200 C SER A 13 7.128 -6.326 1.416 0.00 0.00 C +ATOM 201 O SER A 13 7.334 -7.437 0.931 0.00 0.00 O +ATOM 202 CB SER A 13 6.674 -7.367 3.682 0.00 0.00 C +ATOM 203 OG SER A 13 6.833 -7.217 5.081 0.00 0.00 O +ATOM 204 H SER A 13 5.524 -4.999 3.654 0.00 0.00 H +ATOM 205 HA SER A 13 8.254 -6.034 3.186 0.00 0.00 H +ATOM 206 1HB SER A 13 5.633 -7.499 3.458 0.00 0.00 H +ATOM 207 2HB SER A 13 7.251 -8.238 3.368 0.00 0.00 H +ATOM 208 HG SER A 13 6.115 -6.675 5.416 0.00 0.00 H +ATOM 209 N SER A 14 6.854 -5.257 0.662 0.00 0.00 N +ATOM 210 CA SER A 14 6.584 -5.293 -0.785 0.00 0.00 C +ATOM 211 C SER A 14 7.566 -4.459 -1.616 0.00 0.00 C +ATOM 212 O SER A 14 7.367 -4.289 -2.817 0.00 0.00 O +ATOM 213 CB SER A 14 5.146 -4.838 -1.031 0.00 0.00 C +ATOM 214 OG SER A 14 4.277 -5.620 -0.252 0.00 0.00 O +ATOM 215 H SER A 14 6.601 -4.410 1.157 0.00 0.00 H +ATOM 216 HA SER A 14 6.658 -6.321 -1.144 0.00 0.00 H +ATOM 217 1HB SER A 14 5.044 -3.806 -0.757 0.00 0.00 H +ATOM 218 2HB SER A 14 4.908 -4.937 -2.086 0.00 0.00 H +ATOM 219 HG SER A 14 3.762 -6.253 -0.814 0.00 0.00 H +ATOM 220 N GLY A 15 8.616 -3.911 -0.986 0.00 0.00 N +ATOM 221 CA GLY A 15 9.650 -3.115 -1.655 0.00 0.00 C +ATOM 222 C GLY A 15 9.148 -1.778 -2.215 0.00 0.00 C +ATOM 223 O GLY A 15 9.705 -1.282 -3.192 0.00 0.00 O +ATOM 224 H GLY A 15 8.720 -4.130 -0.003 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.451 -2.904 -0.947 0.00 0.00 H +ATOM 226 2HA GLY A 15 10.069 -3.693 -2.479 0.00 0.00 H +ATOM 227 N ARG A 16 8.090 -1.203 -1.622 0.00 0.00 N +ATOM 228 CA ARG A 16 7.417 0.014 -2.096 0.00 0.00 C +ATOM 229 C ARG A 16 6.924 0.888 -0.926 0.00 0.00 C +ATOM 230 O ARG A 16 6.280 0.358 -0.018 0.00 0.00 O +ATOM 231 CB ARG A 16 6.269 -0.371 -3.052 0.00 0.00 C +ATOM 232 CG ARG A 16 5.250 -1.359 -2.458 0.00 0.00 C +ATOM 233 CD ARG A 16 4.104 -1.695 -3.419 0.00 0.00 C +ATOM 234 NE ARG A 16 4.341 -2.957 -4.134 0.00 0.00 N +ATOM 235 CZ ARG A 16 4.904 -3.201 -5.305 0.00 0.00 C +ATOM 236 NH1 ARG A 16 5.427 -2.257 -6.053 0.00 0.00 N +ATOM 237 NH2 ARG A 16 4.910 -4.436 -5.734 0.00 0.00 N +ATOM 238 H ARG A 16 7.706 -1.667 -0.809 0.00 0.00 H +ATOM 239 HA ARG A 16 8.145 0.582 -2.674 0.00 0.00 H +ATOM 240 1HB ARG A 16 5.747 0.525 -3.327 0.00 0.00 H +ATOM 241 2HB ARG A 16 6.708 -0.821 -3.943 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.762 -2.268 -2.207 0.00 0.00 H +ATOM 243 2HG ARG A 16 4.813 -0.934 -1.563 0.00 0.00 H +ATOM 244 1HD ARG A 16 3.194 -1.780 -2.857 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.933 -0.873 -4.115 0.00 0.00 H +ATOM 246 HE ARG A 16 3.985 -3.821 -3.714 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 5.402 -1.317 -5.706 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 5.836 -2.486 -6.938 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 4.381 -5.092 -5.130 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 5.299 -4.728 -6.606 0.00 0.00 H +ATOM 251 N PRO A 17 7.173 2.212 -0.928 0.00 0.00 N +ATOM 252 CA PRO A 17 6.709 3.107 0.135 0.00 0.00 C +ATOM 253 C PRO A 17 5.179 3.304 0.093 0.00 0.00 C +ATOM 254 O PRO A 17 4.572 3.105 -0.963 0.00 0.00 O +ATOM 255 CB PRO A 17 7.453 4.424 -0.105 0.00 0.00 C +ATOM 256 CG PRO A 17 7.690 4.435 -1.615 0.00 0.00 C +ATOM 257 CD PRO A 17 7.884 2.960 -1.955 0.00 0.00 C +ATOM 258 HA PRO A 17 6.996 2.696 1.103 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.854 5.262 0.195 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.414 4.395 0.413 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.842 4.840 -2.134 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.568 5.026 -1.881 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.475 2.744 -2.923 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.945 2.707 -1.917 0.00 0.00 H +ATOM 265 N PRO A 18 4.547 3.703 1.215 0.00 0.00 N +ATOM 266 CA PRO A 18 3.107 3.958 1.273 0.00 0.00 C +ATOM 267 C PRO A 18 2.718 5.246 0.522 0.00 0.00 C +ATOM 268 O PRO A 18 3.537 6.161 0.405 0.00 0.00 O +ATOM 269 CB PRO A 18 2.775 4.060 2.766 0.00 0.00 C +ATOM 270 CG PRO A 18 4.078 4.556 3.393 0.00 0.00 C +ATOM 271 CD PRO A 18 5.157 3.921 2.519 0.00 0.00 C +ATOM 272 HA PRO A 18 2.574 3.114 0.842 0.00 0.00 H +ATOM 273 1HB PRO A 18 1.979 4.759 2.934 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.537 3.072 3.156 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.137 5.627 3.359 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.168 4.245 4.434 0.00 0.00 H +ATOM 277 1HD PRO A 18 5.999 4.580 2.430 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.454 2.961 2.942 0.00 0.00 H +ATOM 279 N PRO A 19 1.462 5.356 0.042 0.00 0.00 N +ATOM 280 CA PRO A 19 0.965 6.565 -0.607 0.00 0.00 C +ATOM 281 C PRO A 19 0.679 7.670 0.424 0.00 0.00 C +ATOM 282 O PRO A 19 0.133 7.394 1.493 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.307 6.120 -1.337 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.842 4.980 -0.470 0.00 0.00 C +ATOM 285 CD PRO A 19 0.425 4.333 0.092 0.00 0.00 C +ATOM 286 HA PRO A 19 1.694 6.927 -1.334 0.00 0.00 H +ATOM 287 1HB PRO A 19 -1.016 6.923 -1.394 0.00 0.00 H +ATOM 288 2HB PRO A 19 -0.038 5.730 -2.321 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.462 5.358 0.320 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.427 4.271 -1.057 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.263 4.017 1.104 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.718 3.493 -0.537 0.00 0.00 H +ATOM 293 N SER A 20 1.033 8.915 0.077 0.00 0.00 N +ATOM 294 CA SER A 20 0.705 10.139 0.828 0.00 0.00 C +ATOM 295 C SER A 20 -0.786 10.478 0.742 0.00 0.00 C +ATOM 296 O SER A 20 -1.375 10.693 1.822 0.00 0.00 O +ATOM 297 CB SER A 20 1.520 11.322 0.296 0.00 0.00 C +ATOM 298 OG SER A 20 2.902 11.054 0.415 0.00 0.00 O +ATOM 299 OXT SER A 20 -1.297 10.548 -0.398 0.00 0.00 O +ATOM 300 H SER A 20 1.493 9.051 -0.810 0.00 0.00 H +ATOM 301 HA SER A 20 0.929 9.985 1.882 0.00 0.00 H +ATOM 302 1HB SER A 20 1.278 11.484 -0.737 0.00 0.00 H +ATOM 303 2HB SER A 20 1.270 12.218 0.868 0.00 0.00 H +ATOM 304 HG SER A 20 3.079 10.774 1.317 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 31 +ATOM 1 N ASN A 1 -5.909 7.522 0.267 0.00 0.00 N +ATOM 2 CA ASN A 1 -6.878 6.859 -0.640 0.00 0.00 C +ATOM 3 C ASN A 1 -6.387 5.474 -1.074 0.00 0.00 C +ATOM 4 O ASN A 1 -7.073 4.506 -0.795 0.00 0.00 O +ATOM 5 CB ASN A 1 -7.238 7.752 -1.848 0.00 0.00 C +ATOM 6 CG ASN A 1 -6.030 7.972 -2.754 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -4.939 8.212 -2.259 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -6.143 7.768 -4.052 0.00 0.00 N +ATOM 9 1H ASN A 1 -5.599 6.883 0.986 0.00 0.00 H +ATOM 10 2H ASN A 1 -5.112 7.842 -0.277 0.00 0.00 H +ATOM 11 3H ASN A 1 -6.337 8.328 0.703 0.00 0.00 H +ATOM 12 HA ASN A 1 -7.798 6.680 -0.079 0.00 0.00 H +ATOM 13 1HB ASN A 1 -8.017 7.278 -2.413 0.00 0.00 H +ATOM 14 2HB ASN A 1 -7.592 8.722 -1.493 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -7.007 7.508 -4.498 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -5.297 7.914 -4.581 0.00 0.00 H +ATOM 17 N LEU A 2 -5.214 5.357 -1.714 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.723 4.133 -2.374 0.00 0.00 C +ATOM 19 C LEU A 2 -4.072 3.112 -1.410 0.00 0.00 C +ATOM 20 O LEU A 2 -3.514 2.099 -1.824 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.784 4.570 -3.527 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.051 3.825 -4.857 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -4.094 4.806 -6.033 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -2.990 2.766 -5.156 0.00 0.00 C +ATOM 25 H LEU A 2 -4.694 6.204 -1.928 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.592 3.628 -2.801 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.918 5.621 -3.694 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.742 4.452 -3.229 0.00 0.00 H +ATOM 29 HG LEU A 2 -5.023 3.338 -4.815 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -4.920 5.505 -5.900 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -3.158 5.361 -6.096 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -4.250 4.259 -6.963 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -2.068 3.238 -5.500 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -2.771 2.189 -4.262 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -3.360 2.093 -5.930 0.00 0.00 H +ATOM 36 N TYR A 3 -4.158 3.379 -0.100 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.550 2.591 0.970 0.00 0.00 C +ATOM 38 C TYR A 3 -4.064 1.142 1.019 0.00 0.00 C +ATOM 39 O TYR A 3 -3.312 0.246 1.398 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.780 3.308 2.312 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.551 3.326 3.197 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.687 4.439 3.181 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.261 2.225 4.024 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.529 4.448 3.976 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.106 2.230 4.829 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.232 3.340 4.800 0.00 0.00 C +ATOM 47 OH TYR A 3 0.880 3.349 5.583 0.00 0.00 O +ATOM 48 H TYR A 3 -4.674 4.203 0.150 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.477 2.550 0.784 0.00 0.00 H +ATOM 50 1HB TYR A 3 -4.071 4.321 2.112 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.604 2.835 2.848 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.899 5.294 2.555 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -2.925 1.374 4.033 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.134 5.301 3.953 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -0.876 1.391 5.467 0.00 0.00 H +ATOM 56 HH TYR A 3 0.691 3.713 6.450 0.00 0.00 H +ATOM 57 N ILE A 4 -5.318 0.899 0.604 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.916 -0.442 0.543 0.00 0.00 C +ATOM 59 C ILE A 4 -5.144 -1.321 -0.447 0.00 0.00 C +ATOM 60 O ILE A 4 -4.704 -2.405 -0.072 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.426 -0.393 0.201 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.210 0.560 1.137 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -8.041 -1.802 0.286 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.670 1.817 0.395 0.00 0.00 C +ATOM 65 H ILE A 4 -5.870 1.690 0.302 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.811 -0.900 1.529 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.537 -0.053 -0.832 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -9.071 0.045 1.518 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.591 0.854 1.986 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.564 -2.474 -0.427 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.920 -2.203 1.294 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.103 -1.755 0.046 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.834 2.238 -0.159 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.467 1.560 -0.304 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.041 2.553 1.108 0.00 0.00 H +ATOM 76 N GLN A 5 -4.941 -0.843 -1.684 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.117 -1.514 -2.693 0.00 0.00 C +ATOM 78 C GLN A 5 -2.686 -1.746 -2.187 0.00 0.00 C +ATOM 79 O GLN A 5 -2.209 -2.879 -2.229 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.134 -0.708 -4.002 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.442 -0.901 -4.795 0.00 0.00 C +ATOM 82 CD GLN A 5 -6.166 0.412 -5.082 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -6.464 1.188 -4.184 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -6.497 0.688 -6.330 0.00 0.00 N +ATOM 85 H GLN A 5 -5.307 0.072 -1.913 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.539 -2.498 -2.896 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.024 0.333 -3.767 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.302 -1.031 -4.631 0.00 0.00 H +ATOM 89 1HG GLN A 5 -5.209 -1.374 -5.729 0.00 0.00 H +ATOM 90 2HG GLN A 5 -6.129 -1.543 -4.244 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -6.283 0.067 -7.093 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -7.002 1.548 -6.458 0.00 0.00 H +ATOM 93 N TRP A 6 -2.034 -0.709 -1.645 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.678 -0.829 -1.093 0.00 0.00 C +ATOM 95 C TRP A 6 -0.567 -1.888 0.023 0.00 0.00 C +ATOM 96 O TRP A 6 0.376 -2.684 0.030 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.200 0.546 -0.612 0.00 0.00 C +ATOM 98 CG TRP A 6 1.200 0.544 -0.082 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.322 0.559 -0.836 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.651 0.467 1.306 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.427 0.481 -0.014 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.075 0.428 1.313 0.00 0.00 C +ATOM 103 CE3 TRP A 6 1.006 0.418 2.560 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.828 0.362 2.492 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.749 0.341 3.754 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.155 0.321 3.723 0.00 0.00 C +ATOM 107 H TRP A 6 -2.492 0.198 -1.645 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.016 -1.157 -1.898 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.249 1.230 -1.438 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.866 0.904 0.171 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.344 0.600 -1.918 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.399 0.465 -0.330 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.073 0.449 2.593 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.906 0.339 2.439 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.239 0.310 4.706 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.716 0.279 4.647 0.00 0.00 H +ATOM 117 N LEU A 7 -1.531 -1.946 0.950 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.587 -3.012 1.954 0.00 0.00 C +ATOM 119 C LEU A 7 -1.883 -4.387 1.338 0.00 0.00 C +ATOM 120 O LEU A 7 -1.259 -5.363 1.752 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.605 -2.670 3.056 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.118 -1.596 4.051 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.255 -1.244 5.014 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -0.920 -2.061 4.892 0.00 0.00 C +ATOM 125 H LEU A 7 -2.264 -1.238 0.941 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.599 -3.102 2.404 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.502 -2.314 2.587 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.828 -3.576 3.621 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.835 -0.698 3.507 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.107 -0.863 4.451 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.559 -2.129 5.572 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -2.924 -0.478 5.716 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.159 -2.994 5.401 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.046 -2.207 4.261 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.673 -1.303 5.635 0.00 0.00 H +ATOM 136 N LYS A 8 -2.772 -4.477 0.334 0.00 0.00 N +ATOM 137 CA LYS A 8 -3.105 -5.716 -0.398 0.00 0.00 C +ATOM 138 C LYS A 8 -1.879 -6.425 -0.982 0.00 0.00 C +ATOM 139 O LYS A 8 -1.855 -7.653 -0.986 0.00 0.00 O +ATOM 140 CB LYS A 8 -4.125 -5.413 -1.517 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.509 -6.032 -1.296 0.00 0.00 C +ATOM 142 CD LYS A 8 -5.571 -7.539 -1.610 0.00 0.00 C +ATOM 143 CE LYS A 8 -6.790 -7.876 -2.484 0.00 0.00 C +ATOM 144 NZ LYS A 8 -6.467 -7.814 -3.931 0.00 0.00 N +ATOM 145 H LYS A 8 -3.262 -3.623 0.071 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.545 -6.418 0.311 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.241 -4.349 -1.587 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.737 -5.743 -2.483 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.784 -5.888 -0.269 0.00 0.00 H +ATOM 150 2HG LYS A 8 -6.212 -5.498 -1.938 0.00 0.00 H +ATOM 151 1HD LYS A 8 -4.677 -7.825 -2.131 0.00 0.00 H +ATOM 152 2HD LYS A 8 -5.653 -8.084 -0.669 0.00 0.00 H +ATOM 153 1HE LYS A 8 -7.125 -8.867 -2.245 0.00 0.00 H +ATOM 154 2HE LYS A 8 -7.598 -7.177 -2.246 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -6.123 -6.897 -4.179 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -5.753 -8.496 -4.155 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -7.289 -8.017 -4.487 0.00 0.00 H +ATOM 158 N ASP A 9 -0.876 -5.673 -1.449 0.00 0.00 N +ATOM 159 CA ASP A 9 0.398 -6.223 -1.930 0.00 0.00 C +ATOM 160 C ASP A 9 1.311 -6.762 -0.805 0.00 0.00 C +ATOM 161 O ASP A 9 2.203 -7.564 -1.082 0.00 0.00 O +ATOM 162 CB ASP A 9 1.147 -5.144 -2.731 0.00 0.00 C +ATOM 163 CG ASP A 9 0.467 -4.801 -4.061 0.00 0.00 C +ATOM 164 OD1 ASP A 9 0.290 -3.591 -4.324 0.00 0.00 O +ATOM 165 OD2 ASP A 9 0.157 -5.754 -4.813 0.00 0.00 O +ATOM 166 H ASP A 9 -1.030 -4.670 -1.499 0.00 0.00 H +ATOM 167 HA ASP A 9 0.195 -7.060 -2.600 0.00 0.00 H +ATOM 168 1HB ASP A 9 1.201 -4.253 -2.136 0.00 0.00 H +ATOM 169 2HB ASP A 9 2.152 -5.505 -2.957 0.00 0.00 H +ATOM 170 N GLY A 10 1.096 -6.352 0.456 0.00 0.00 N +ATOM 171 CA GLY A 10 1.939 -6.705 1.606 0.00 0.00 C +ATOM 172 C GLY A 10 2.565 -5.512 2.347 0.00 0.00 C +ATOM 173 O GLY A 10 3.435 -5.730 3.206 0.00 0.00 O +ATOM 174 H GLY A 10 0.261 -5.800 0.631 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.326 -7.256 2.320 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.746 -7.365 1.289 0.00 0.00 H +ATOM 177 N GLY A 11 2.176 -4.272 2.029 0.00 0.00 N +ATOM 178 CA GLY A 11 2.626 -3.057 2.710 0.00 0.00 C +ATOM 179 C GLY A 11 4.158 -2.915 2.747 0.00 0.00 C +ATOM 180 O GLY A 11 4.789 -2.963 1.691 0.00 0.00 O +ATOM 181 H GLY A 11 1.547 -4.148 1.241 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.223 -2.195 2.180 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.209 -3.058 3.715 0.00 0.00 H +ATOM 184 N PRO A 12 4.800 -2.763 3.930 0.00 0.00 N +ATOM 185 CA PRO A 12 6.259 -2.630 4.030 0.00 0.00 C +ATOM 186 C PRO A 12 7.037 -3.777 3.366 0.00 0.00 C +ATOM 187 O PRO A 12 8.146 -3.571 2.879 0.00 0.00 O +ATOM 188 CB PRO A 12 6.578 -2.563 5.529 0.00 0.00 C +ATOM 189 CG PRO A 12 5.267 -2.123 6.174 0.00 0.00 C +ATOM 190 CD PRO A 12 4.203 -2.726 5.258 0.00 0.00 C +ATOM 191 HA PRO A 12 6.554 -1.691 3.560 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.879 -3.525 5.897 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.381 -1.855 5.734 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.180 -2.511 7.171 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.195 -1.035 6.150 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.949 -3.717 5.582 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.303 -2.112 5.287 0.00 0.00 H +ATOM 198 N SER A 13 6.444 -4.979 3.307 0.00 0.00 N +ATOM 199 CA SER A 13 7.043 -6.156 2.670 0.00 0.00 C +ATOM 200 C SER A 13 6.983 -6.137 1.130 0.00 0.00 C +ATOM 201 O SER A 13 7.548 -7.021 0.494 0.00 0.00 O +ATOM 202 CB SER A 13 6.428 -7.435 3.253 0.00 0.00 C +ATOM 203 OG SER A 13 5.089 -7.644 2.842 0.00 0.00 O +ATOM 204 H SER A 13 5.500 -5.052 3.666 0.00 0.00 H +ATOM 205 HA SER A 13 8.101 -6.173 2.933 0.00 0.00 H +ATOM 206 1HB SER A 13 7.018 -8.273 2.935 0.00 0.00 H +ATOM 207 2HB SER A 13 6.467 -7.386 4.343 0.00 0.00 H +ATOM 208 HG SER A 13 4.507 -6.893 3.104 0.00 0.00 H +ATOM 209 N SER A 14 6.343 -5.125 0.518 0.00 0.00 N +ATOM 210 CA SER A 14 6.214 -4.963 -0.941 0.00 0.00 C +ATOM 211 C SER A 14 7.325 -4.127 -1.595 0.00 0.00 C +ATOM 212 O SER A 14 7.306 -3.936 -2.809 0.00 0.00 O +ATOM 213 CB SER A 14 4.882 -4.280 -1.265 0.00 0.00 C +ATOM 214 OG SER A 14 3.823 -4.982 -0.663 0.00 0.00 O +ATOM 215 H SER A 14 5.902 -4.413 1.097 0.00 0.00 H +ATOM 216 HA SER A 14 6.217 -5.946 -1.415 0.00 0.00 H +ATOM 217 1HB SER A 14 4.899 -3.274 -0.893 0.00 0.00 H +ATOM 218 2HB SER A 14 4.731 -4.256 -2.345 0.00 0.00 H +ATOM 219 HG SER A 14 4.199 -5.674 -0.113 0.00 0.00 H +ATOM 220 N GLY A 15 8.258 -3.554 -0.822 0.00 0.00 N +ATOM 221 CA GLY A 15 9.356 -2.717 -1.330 0.00 0.00 C +ATOM 222 C GLY A 15 8.956 -1.287 -1.733 0.00 0.00 C +ATOM 223 O GLY A 15 9.753 -0.366 -1.564 0.00 0.00 O +ATOM 224 H GLY A 15 8.204 -3.723 0.175 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.135 -2.654 -0.570 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.789 -3.199 -2.207 0.00 0.00 H +ATOM 227 N ARG A 16 7.740 -1.078 -2.255 0.00 0.00 N +ATOM 228 CA ARG A 16 7.196 0.244 -2.606 0.00 0.00 C +ATOM 229 C ARG A 16 6.800 1.026 -1.334 0.00 0.00 C +ATOM 230 O ARG A 16 6.153 0.438 -0.465 0.00 0.00 O +ATOM 231 CB ARG A 16 6.004 0.043 -3.562 0.00 0.00 C +ATOM 232 CG ARG A 16 5.598 1.337 -4.286 0.00 0.00 C +ATOM 233 CD ARG A 16 4.649 1.070 -5.464 0.00 0.00 C +ATOM 234 NE ARG A 16 5.376 0.549 -6.647 0.00 0.00 N +ATOM 235 CZ ARG A 16 5.988 1.239 -7.584 0.00 0.00 C +ATOM 236 NH1 ARG A 16 6.011 2.568 -7.581 0.00 0.00 N +ATOM 237 NH2 ARG A 16 6.613 0.642 -8.574 0.00 0.00 N +ATOM 238 H ARG A 16 7.177 -1.909 -2.406 0.00 0.00 H +ATOM 239 HA ARG A 16 7.984 0.785 -3.128 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.273 -0.691 -4.297 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.146 -0.347 -3.007 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.106 1.985 -3.586 0.00 0.00 H +ATOM 243 2HG ARG A 16 6.488 1.833 -4.670 0.00 0.00 H +ATOM 244 1HD ARG A 16 3.914 0.349 -5.162 0.00 0.00 H +ATOM 245 2HD ARG A 16 4.142 2.000 -5.728 0.00 0.00 H +ATOM 246 HE ARG A 16 5.404 -0.458 -6.736 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 5.535 3.037 -6.833 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 6.471 3.081 -8.301 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 6.628 -0.366 -8.623 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 7.076 1.176 -9.280 0.00 0.00 H +ATOM 251 N PRO A 17 7.126 2.330 -1.200 0.00 0.00 N +ATOM 252 CA PRO A 17 6.809 3.113 0.002 0.00 0.00 C +ATOM 253 C PRO A 17 5.294 3.369 0.169 0.00 0.00 C +ATOM 254 O PRO A 17 4.551 3.273 -0.812 0.00 0.00 O +ATOM 255 CB PRO A 17 7.588 4.425 -0.160 0.00 0.00 C +ATOM 256 CG PRO A 17 7.688 4.594 -1.672 0.00 0.00 C +ATOM 257 CD PRO A 17 7.850 3.156 -2.157 0.00 0.00 C +ATOM 258 HA PRO A 17 7.177 2.582 0.880 0.00 0.00 H +ATOM 259 1HB PRO A 17 7.056 5.245 0.283 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.589 4.309 0.258 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.798 5.040 -2.072 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.535 5.216 -1.960 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.432 3.044 -3.139 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.905 2.879 -2.151 0.00 0.00 H +ATOM 265 N PRO A 18 4.828 3.720 1.386 0.00 0.00 N +ATOM 266 CA PRO A 18 3.415 3.979 1.661 0.00 0.00 C +ATOM 267 C PRO A 18 2.921 5.257 0.956 0.00 0.00 C +ATOM 268 O PRO A 18 3.633 6.262 0.960 0.00 0.00 O +ATOM 269 CB PRO A 18 3.307 4.111 3.185 0.00 0.00 C +ATOM 270 CG PRO A 18 4.701 4.568 3.609 0.00 0.00 C +ATOM 271 CD PRO A 18 5.614 3.867 2.605 0.00 0.00 C +ATOM 272 HA PRO A 18 2.830 3.121 1.340 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.567 4.840 3.454 0.00 0.00 H +ATOM 274 2HB PRO A 18 3.099 3.135 3.621 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.796 5.634 3.537 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.929 4.279 4.636 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.488 4.461 2.417 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.884 2.880 2.982 0.00 0.00 H +ATOM 279 N PRO A 19 1.704 5.254 0.376 0.00 0.00 N +ATOM 280 CA PRO A 19 1.131 6.433 -0.268 0.00 0.00 C +ATOM 281 C PRO A 19 0.578 7.422 0.772 0.00 0.00 C +ATOM 282 O PRO A 19 -0.096 7.022 1.725 0.00 0.00 O +ATOM 283 CB PRO A 19 0.032 5.878 -1.180 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.464 4.639 -0.433 0.00 0.00 C +ATOM 285 CD PRO A 19 0.792 4.121 0.270 0.00 0.00 C +ATOM 286 HA PRO A 19 1.886 6.934 -0.875 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.759 6.592 -1.305 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.474 5.572 -2.129 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.223 4.899 0.279 0.00 0.00 H +ATOM 290 2HG PRO A 19 -0.879 3.897 -1.115 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.545 3.752 1.247 0.00 0.00 H +ATOM 292 2HD PRO A 19 1.257 3.344 -0.337 0.00 0.00 H +ATOM 293 N SER A 20 0.825 8.716 0.549 0.00 0.00 N +ATOM 294 CA SER A 20 0.360 9.847 1.362 0.00 0.00 C +ATOM 295 C SER A 20 -0.255 10.948 0.496 0.00 0.00 C +ATOM 296 O SER A 20 0.173 11.092 -0.672 0.00 0.00 O +ATOM 297 CB SER A 20 1.496 10.383 2.241 0.00 0.00 C +ATOM 298 OG SER A 20 2.667 10.641 1.485 0.00 0.00 O +ATOM 299 OXT SER A 20 -1.188 11.592 1.023 0.00 0.00 O +ATOM 300 H SER A 20 1.372 9.005 -0.251 0.00 0.00 H +ATOM 301 HA SER A 20 -0.439 9.514 2.020 0.00 0.00 H +ATOM 302 1HB SER A 20 1.175 11.295 2.707 0.00 0.00 H +ATOM 303 2HB SER A 20 1.726 9.639 3.008 0.00 0.00 H +ATOM 304 HG SER A 20 3.313 11.084 2.036 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 32 +ATOM 1 N ASN A 1 -6.852 6.802 0.784 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.569 5.905 -0.155 0.00 0.00 C +ATOM 3 C ASN A 1 -6.675 4.784 -0.685 0.00 0.00 C +ATOM 4 O ASN A 1 -6.907 3.637 -0.312 0.00 0.00 O +ATOM 5 CB ASN A 1 -8.306 6.688 -1.259 0.00 0.00 C +ATOM 6 CG ASN A 1 -9.658 7.144 -0.720 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -10.402 6.342 -0.185 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -9.997 8.418 -0.771 0.00 0.00 N +ATOM 9 1H ASN A 1 -6.406 6.262 1.512 0.00 0.00 H +ATOM 10 2H ASN A 1 -6.150 7.342 0.294 0.00 0.00 H +ATOM 11 3H ASN A 1 -7.507 7.441 1.214 0.00 0.00 H +ATOM 12 HA ASN A 1 -8.341 5.383 0.416 0.00 0.00 H +ATOM 13 1HB ASN A 1 -7.724 7.543 -1.544 0.00 0.00 H +ATOM 14 2HB ASN A 1 -8.496 6.032 -2.110 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -9.452 9.144 -1.207 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -10.916 8.601 -0.396 0.00 0.00 H +ATOM 17 N LEU A 2 -5.641 5.081 -1.489 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.771 4.070 -2.118 0.00 0.00 C +ATOM 19 C LEU A 2 -4.066 3.118 -1.122 0.00 0.00 C +ATOM 20 O LEU A 2 -3.610 2.044 -1.507 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.736 4.788 -3.009 0.00 0.00 C +ATOM 22 CG LEU A 2 -3.207 3.896 -4.155 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -4.121 3.970 -5.385 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -1.783 4.286 -4.551 0.00 0.00 C +ATOM 25 H LEU A 2 -5.488 6.032 -1.793 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.401 3.449 -2.761 0.00 0.00 H +ATOM 27 1HB LEU A 2 -4.197 5.657 -3.437 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.911 5.107 -2.379 0.00 0.00 H +ATOM 29 HG LEU A 2 -3.172 2.861 -3.826 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -5.104 4.362 -5.124 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -3.683 4.602 -6.157 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -4.253 2.966 -5.790 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -1.718 5.358 -4.736 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -1.099 4.008 -3.752 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -1.488 3.743 -5.449 0.00 0.00 H +ATOM 36 N TYR A 3 -4.017 3.470 0.169 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.452 2.660 1.248 0.00 0.00 C +ATOM 38 C TYR A 3 -4.002 1.221 1.271 0.00 0.00 C +ATOM 39 O TYR A 3 -3.253 0.284 1.527 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.690 3.373 2.590 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.578 3.161 3.597 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.601 4.161 3.787 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.514 1.966 4.339 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.567 3.969 4.722 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.479 1.768 5.270 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.503 2.769 5.464 0.00 0.00 C +ATOM 47 OH TYR A 3 0.485 2.574 6.378 0.00 0.00 O +ATOM 48 H TYR A 3 -4.399 4.368 0.410 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.376 2.600 1.088 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.782 4.426 2.403 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.635 3.037 3.021 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.635 5.081 3.217 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.259 1.196 4.191 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.180 4.734 4.872 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.416 0.856 5.843 0.00 0.00 H +ATOM 56 HH TYR A 3 0.286 3.012 7.208 0.00 0.00 H +ATOM 57 N ILE A 4 -5.291 1.031 0.946 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.931 -0.293 0.853 0.00 0.00 C +ATOM 59 C ILE A 4 -5.280 -1.132 -0.262 0.00 0.00 C +ATOM 60 O ILE A 4 -4.975 -2.308 -0.057 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.452 -0.139 0.612 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.150 0.694 1.716 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -8.133 -1.519 0.519 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -9.405 1.406 1.195 0.00 0.00 C +ATOM 65 H ILE A 4 -5.843 1.851 0.722 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.780 -0.822 1.794 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.585 0.372 -0.343 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -8.432 0.039 2.518 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.485 1.468 2.099 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.763 -2.077 -0.343 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.934 -2.097 1.423 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.211 -1.406 0.405 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -9.143 2.050 0.354 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -10.152 0.681 0.875 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.826 2.022 1.989 0.00 0.00 H +ATOM 76 N GLN A 5 -5.043 -0.527 -1.433 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.319 -1.165 -2.532 0.00 0.00 C +ATOM 78 C GLN A 5 -2.856 -1.426 -2.147 0.00 0.00 C +ATOM 79 O GLN A 5 -2.382 -2.537 -2.342 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.432 -0.330 -3.822 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.812 -0.453 -4.498 0.00 0.00 C +ATOM 82 CD GLN A 5 -6.574 0.869 -4.544 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -6.511 1.619 -5.500 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -7.337 1.205 -3.520 0.00 0.00 N +ATOM 85 H GLN A 5 -5.183 0.474 -1.483 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.763 -2.143 -2.723 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.261 0.701 -3.579 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.682 -0.687 -4.528 0.00 0.00 H +ATOM 89 1HG GLN A 5 -5.671 -0.801 -5.503 0.00 0.00 H +ATOM 90 2HG GLN A 5 -6.424 -1.202 -3.994 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -7.488 0.604 -2.731 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -7.851 2.055 -3.678 0.00 0.00 H +ATOM 93 N TRP A 6 -2.161 -0.464 -1.529 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.783 -0.667 -1.057 0.00 0.00 C +ATOM 95 C TRP A 6 -0.645 -1.797 -0.021 0.00 0.00 C +ATOM 96 O TRP A 6 0.314 -2.570 -0.062 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.249 0.652 -0.495 0.00 0.00 C +ATOM 98 CG TRP A 6 1.135 0.570 0.072 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.275 0.562 -0.652 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.545 0.458 1.469 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.360 0.439 0.197 0.00 0.00 N +ATOM 102 CE2 TRP A 6 2.968 0.390 1.513 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.867 0.423 2.708 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.691 0.320 2.711 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.580 0.342 3.919 0.00 0.00 C +ATOM 106 CH2 TRP A 6 2.987 0.304 3.924 0.00 0.00 C +ATOM 107 H TRP A 6 -2.607 0.442 -1.410 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.164 -0.953 -1.911 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.245 1.376 -1.287 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.917 0.998 0.291 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.321 0.634 -1.731 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.338 0.431 -0.094 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.213 0.476 2.719 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.771 0.289 2.684 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.047 0.329 4.859 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.522 0.272 4.860 0.00 0.00 H +ATOM 117 N LEU A 7 -1.613 -1.946 0.894 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.654 -3.093 1.806 0.00 0.00 C +ATOM 119 C LEU A 7 -1.835 -4.426 1.058 0.00 0.00 C +ATOM 120 O LEU A 7 -1.246 -5.420 1.478 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.752 -2.898 2.866 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.416 -1.848 3.943 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.648 -1.629 4.827 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.246 -2.272 4.838 0.00 0.00 C +ATOM 125 H LEU A 7 -2.340 -1.237 0.952 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.691 -3.164 2.309 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.651 -2.591 2.366 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.928 -3.852 3.365 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.156 -0.903 3.474 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.482 -1.286 4.215 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.923 -2.562 5.321 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.435 -0.875 5.585 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.429 -3.262 5.255 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.321 -2.286 4.263 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -1.123 -1.560 5.652 0.00 0.00 H +ATOM 136 N LYS A 8 -2.573 -4.450 -0.065 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.753 -5.637 -0.920 0.00 0.00 C +ATOM 138 C LYS A 8 -1.423 -6.194 -1.444 0.00 0.00 C +ATOM 139 O LYS A 8 -1.285 -7.410 -1.532 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.680 -5.295 -2.099 0.00 0.00 C +ATOM 141 CG LYS A 8 -4.298 -6.504 -2.814 0.00 0.00 C +ATOM 142 CD LYS A 8 -5.536 -7.065 -2.098 0.00 0.00 C +ATOM 143 CE LYS A 8 -6.303 -8.006 -3.036 0.00 0.00 C +ATOM 144 NZ LYS A 8 -7.007 -7.254 -4.106 0.00 0.00 N +ATOM 145 H LYS A 8 -2.995 -3.577 -0.362 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.211 -6.421 -0.316 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.480 -4.685 -1.727 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.094 -4.770 -2.849 0.00 0.00 H +ATOM 149 1HG LYS A 8 -4.583 -6.205 -3.804 0.00 0.00 H +ATOM 150 2HG LYS A 8 -3.557 -7.296 -2.934 0.00 0.00 H +ATOM 151 1HD LYS A 8 -5.227 -7.608 -1.225 0.00 0.00 H +ATOM 152 2HD LYS A 8 -6.190 -6.253 -1.779 0.00 0.00 H +ATOM 153 1HE LYS A 8 -5.610 -8.689 -3.488 0.00 0.00 H +ATOM 154 2HE LYS A 8 -7.027 -8.580 -2.453 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -7.790 -6.744 -3.720 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -6.372 -6.589 -4.533 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -7.345 -7.883 -4.822 0.00 0.00 H +ATOM 158 N ASP A 9 -0.447 -5.329 -1.753 0.00 0.00 N +ATOM 159 CA ASP A 9 0.910 -5.749 -2.133 0.00 0.00 C +ATOM 160 C ASP A 9 1.670 -6.459 -0.990 0.00 0.00 C +ATOM 161 O ASP A 9 2.622 -7.186 -1.270 0.00 0.00 O +ATOM 162 CB ASP A 9 1.736 -4.535 -2.594 0.00 0.00 C +ATOM 163 CG ASP A 9 1.220 -3.854 -3.861 0.00 0.00 C +ATOM 164 OD1 ASP A 9 1.591 -4.337 -4.953 0.00 0.00 O +ATOM 165 OD2 ASP A 9 0.541 -2.814 -3.721 0.00 0.00 O +ATOM 166 H ASP A 9 -0.655 -4.337 -1.719 0.00 0.00 H +ATOM 167 HA ASP A 9 0.844 -6.450 -2.966 0.00 0.00 H +ATOM 168 1HB ASP A 9 1.736 -3.811 -1.802 0.00 0.00 H +ATOM 169 2HB ASP A 9 2.749 -4.874 -2.808 0.00 0.00 H +ATOM 170 N GLY A 10 1.257 -6.258 0.274 0.00 0.00 N +ATOM 171 CA GLY A 10 1.961 -6.712 1.480 0.00 0.00 C +ATOM 172 C GLY A 10 2.411 -5.586 2.425 0.00 0.00 C +ATOM 173 O GLY A 10 3.160 -5.849 3.367 0.00 0.00 O +ATOM 174 H GLY A 10 0.383 -5.760 0.408 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.304 -7.377 2.037 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.850 -7.277 1.196 0.00 0.00 H +ATOM 177 N GLY A 11 2.008 -4.326 2.183 0.00 0.00 N +ATOM 178 CA GLY A 11 2.450 -3.174 2.973 0.00 0.00 C +ATOM 179 C GLY A 11 3.980 -2.984 2.932 0.00 0.00 C +ATOM 180 O GLY A 11 4.559 -3.040 1.839 0.00 0.00 O +ATOM 181 H GLY A 11 1.456 -4.151 1.354 0.00 0.00 H +ATOM 182 1HA GLY A 11 1.984 -2.274 2.571 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.101 -3.314 3.994 0.00 0.00 H +ATOM 184 N PRO A 12 4.665 -2.766 4.078 0.00 0.00 N +ATOM 185 CA PRO A 12 6.116 -2.537 4.125 0.00 0.00 C +ATOM 186 C PRO A 12 6.959 -3.639 3.466 0.00 0.00 C +ATOM 187 O PRO A 12 8.019 -3.357 2.912 0.00 0.00 O +ATOM 188 CB PRO A 12 6.477 -2.417 5.612 0.00 0.00 C +ATOM 189 CG PRO A 12 5.164 -2.042 6.293 0.00 0.00 C +ATOM 190 CD PRO A 12 4.110 -2.726 5.425 0.00 0.00 C +ATOM 191 HA PRO A 12 6.331 -1.590 3.630 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.847 -3.351 5.989 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.243 -1.658 5.777 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.133 -2.413 7.299 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.028 -0.961 6.254 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.922 -3.721 5.781 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.178 -2.162 5.468 0.00 0.00 H +ATOM 198 N SER A 13 6.486 -4.890 3.490 0.00 0.00 N +ATOM 199 CA SER A 13 7.202 -6.073 2.992 0.00 0.00 C +ATOM 200 C SER A 13 7.143 -6.241 1.464 0.00 0.00 C +ATOM 201 O SER A 13 7.476 -7.309 0.957 0.00 0.00 O +ATOM 202 CB SER A 13 6.669 -7.320 3.710 0.00 0.00 C +ATOM 203 OG SER A 13 6.903 -7.208 5.102 0.00 0.00 O +ATOM 204 H SER A 13 5.586 -5.054 3.924 0.00 0.00 H +ATOM 205 HA SER A 13 8.256 -5.969 3.247 0.00 0.00 H +ATOM 206 1HB SER A 13 5.615 -7.410 3.532 0.00 0.00 H +ATOM 207 2HB SER A 13 7.175 -8.210 3.337 0.00 0.00 H +ATOM 208 HG SER A 13 7.852 -7.195 5.257 0.00 0.00 H +ATOM 209 N SER A 14 6.739 -5.198 0.725 0.00 0.00 N +ATOM 210 CA SER A 14 6.405 -5.266 -0.708 0.00 0.00 C +ATOM 211 C SER A 14 7.371 -4.503 -1.623 0.00 0.00 C +ATOM 212 O SER A 14 7.116 -4.406 -2.826 0.00 0.00 O +ATOM 213 CB SER A 14 4.983 -4.759 -0.973 0.00 0.00 C +ATOM 214 OG SER A 14 4.134 -4.862 0.138 0.00 0.00 O +ATOM 215 H SER A 14 6.478 -4.368 1.241 0.00 0.00 H +ATOM 216 HA SER A 14 6.427 -6.311 -1.020 0.00 0.00 H +ATOM 217 1HB SER A 14 5.039 -3.727 -1.263 0.00 0.00 H +ATOM 218 2HB SER A 14 4.571 -5.340 -1.796 0.00 0.00 H +ATOM 219 HG SER A 14 4.313 -4.115 0.764 0.00 0.00 H +ATOM 220 N GLY A 15 8.442 -3.922 -1.059 0.00 0.00 N +ATOM 221 CA GLY A 15 9.474 -3.182 -1.792 0.00 0.00 C +ATOM 222 C GLY A 15 9.029 -1.817 -2.334 0.00 0.00 C +ATOM 223 O GLY A 15 9.636 -1.322 -3.282 0.00 0.00 O +ATOM 224 H GLY A 15 8.567 -4.078 -0.067 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.326 -3.018 -1.132 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.816 -3.786 -2.634 0.00 0.00 H +ATOM 227 N ARG A 16 7.971 -1.217 -1.769 0.00 0.00 N +ATOM 228 CA ARG A 16 7.354 0.032 -2.244 0.00 0.00 C +ATOM 229 C ARG A 16 6.844 0.894 -1.071 0.00 0.00 C +ATOM 230 O ARG A 16 6.204 0.347 -0.168 0.00 0.00 O +ATOM 231 CB ARG A 16 6.234 -0.313 -3.248 0.00 0.00 C +ATOM 232 CG ARG A 16 5.064 -1.085 -2.611 0.00 0.00 C +ATOM 233 CD ARG A 16 4.139 -1.794 -3.605 0.00 0.00 C +ATOM 234 NE ARG A 16 4.801 -2.956 -4.225 0.00 0.00 N +ATOM 235 CZ ARG A 16 5.278 -3.071 -5.455 0.00 0.00 C +ATOM 236 NH1 ARG A 16 5.210 -2.093 -6.329 0.00 0.00 N +ATOM 237 NH2 ARG A 16 5.864 -4.186 -5.822 0.00 0.00 N +ATOM 238 H ARG A 16 7.549 -1.675 -0.973 0.00 0.00 H +ATOM 239 HA ARG A 16 8.120 0.589 -2.783 0.00 0.00 H +ATOM 240 1HB ARG A 16 5.854 0.601 -3.662 0.00 0.00 H +ATOM 241 2HB ARG A 16 6.672 -0.909 -4.049 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.474 -1.825 -1.951 0.00 0.00 H +ATOM 243 2HG ARG A 16 4.465 -0.382 -2.044 0.00 0.00 H +ATOM 244 1HD ARG A 16 3.261 -2.128 -3.087 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.785 -1.084 -4.353 0.00 0.00 H +ATOM 246 HE ARG A 16 4.929 -3.770 -3.646 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 4.742 -1.252 -6.044 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 5.588 -2.189 -7.251 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 5.998 -4.910 -5.134 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 6.200 -4.304 -6.756 0.00 0.00 H +ATOM 251 N PRO A 17 7.087 2.220 -1.065 0.00 0.00 N +ATOM 252 CA PRO A 17 6.655 3.106 0.019 0.00 0.00 C +ATOM 253 C PRO A 17 5.123 3.267 0.052 0.00 0.00 C +ATOM 254 O PRO A 17 4.470 3.043 -0.971 0.00 0.00 O +ATOM 255 CB PRO A 17 7.355 4.442 -0.256 0.00 0.00 C +ATOM 256 CG PRO A 17 7.509 4.455 -1.776 0.00 0.00 C +ATOM 257 CD PRO A 17 7.758 2.986 -2.109 0.00 0.00 C +ATOM 258 HA PRO A 17 6.997 2.705 0.974 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.753 5.266 0.076 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.342 4.438 0.209 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.616 4.812 -2.251 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.338 5.087 -2.096 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.347 2.746 -3.071 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.828 2.777 -2.079 0.00 0.00 H +ATOM 265 N PRO A 18 4.537 3.673 1.196 0.00 0.00 N +ATOM 266 CA PRO A 18 3.102 3.903 1.304 0.00 0.00 C +ATOM 267 C PRO A 18 2.667 5.149 0.509 0.00 0.00 C +ATOM 268 O PRO A 18 3.454 6.085 0.353 0.00 0.00 O +ATOM 269 CB PRO A 18 2.819 4.069 2.799 0.00 0.00 C +ATOM 270 CG PRO A 18 4.134 4.621 3.345 0.00 0.00 C +ATOM 271 CD PRO A 18 5.189 3.944 2.471 0.00 0.00 C +ATOM 272 HA PRO A 18 2.575 3.028 0.934 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.014 4.759 2.964 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.618 3.095 3.244 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.176 5.688 3.241 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.266 4.380 4.399 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.030 4.595 2.329 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.495 3.002 2.927 0.00 0.00 H +ATOM 279 N PRO A 19 1.416 5.184 0.020 0.00 0.00 N +ATOM 280 CA PRO A 19 0.856 6.338 -0.670 0.00 0.00 C +ATOM 281 C PRO A 19 0.274 7.370 0.308 0.00 0.00 C +ATOM 282 O PRO A 19 -0.285 7.006 1.346 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.241 5.744 -1.552 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.772 4.583 -0.706 0.00 0.00 C +ATOM 285 CD PRO A 19 0.476 4.073 0.003 0.00 0.00 C +ATOM 286 HA PRO A 19 1.613 6.813 -1.296 0.00 0.00 H +ATOM 287 1HB PRO A 19 -1.012 6.464 -1.746 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.214 5.358 -2.465 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.504 4.924 0.000 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.221 3.803 -1.320 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.238 3.772 1.005 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.911 3.257 -0.574 0.00 0.00 H +ATOM 293 N SER A 20 0.317 8.642 -0.115 0.00 0.00 N +ATOM 294 CA SER A 20 -0.113 9.835 0.640 0.00 0.00 C +ATOM 295 C SER A 20 0.639 10.031 1.968 0.00 0.00 C +ATOM 296 O SER A 20 0.066 10.720 2.840 0.00 0.00 O +ATOM 297 CB SER A 20 -1.636 9.826 0.849 0.00 0.00 C +ATOM 298 OG SER A 20 -2.305 9.711 -0.395 0.00 0.00 O +ATOM 299 OXT SER A 20 1.796 9.565 2.056 0.00 0.00 O +ATOM 300 H SER A 20 0.838 8.806 -0.960 0.00 0.00 H +ATOM 301 HA SER A 20 0.140 10.716 0.055 0.00 0.00 H +ATOM 302 1HB SER A 20 -1.902 8.994 1.472 0.00 0.00 H +ATOM 303 2HB SER A 20 -1.934 10.755 1.339 0.00 0.00 H +ATOM 304 HG SER A 20 -1.851 10.287 -1.014 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 33 +ATOM 1 N ASN A 1 -9.696 2.810 -1.214 0.00 0.00 N +ATOM 2 CA ASN A 1 -8.702 3.862 -0.904 0.00 0.00 C +ATOM 3 C ASN A 1 -7.320 3.416 -1.392 0.00 0.00 C +ATOM 4 O ASN A 1 -7.058 2.216 -1.401 0.00 0.00 O +ATOM 5 CB ASN A 1 -8.682 4.180 0.603 0.00 0.00 C +ATOM 6 CG ASN A 1 -7.901 5.460 0.875 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -6.683 5.431 0.961 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -8.563 6.601 0.949 0.00 0.00 N +ATOM 9 1H ASN A 1 -9.798 2.712 -2.215 0.00 0.00 H +ATOM 10 2H ASN A 1 -9.371 1.928 -0.840 0.00 0.00 H +ATOM 11 3H ASN A 1 -10.593 3.041 -0.806 0.00 0.00 H +ATOM 12 HA ASN A 1 -8.978 4.770 -1.442 0.00 0.00 H +ATOM 13 1HB ASN A 1 -9.690 4.302 0.950 0.00 0.00 H +ATOM 14 2HB ASN A 1 -8.208 3.365 1.150 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -9.568 6.669 0.919 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -7.997 7.418 1.129 0.00 0.00 H +ATOM 17 N LEU A 2 -6.450 4.362 -1.773 0.00 0.00 N +ATOM 18 CA LEU A 2 -5.070 4.110 -2.206 0.00 0.00 C +ATOM 19 C LEU A 2 -4.261 3.274 -1.198 0.00 0.00 C +ATOM 20 O LEU A 2 -3.535 2.363 -1.600 0.00 0.00 O +ATOM 21 CB LEU A 2 -4.351 5.440 -2.547 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.514 6.597 -1.528 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -3.229 7.411 -1.372 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -5.623 7.572 -1.951 0.00 0.00 C +ATOM 25 H LEU A 2 -6.706 5.331 -1.654 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.109 3.519 -3.122 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.303 5.230 -2.636 0.00 0.00 H +ATOM 28 2HB LEU A 2 -4.699 5.782 -3.523 0.00 0.00 H +ATOM 29 HG LEU A 2 -4.759 6.191 -0.552 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -2.500 6.830 -0.816 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -2.824 7.681 -2.347 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -3.422 8.320 -0.800 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -5.295 8.148 -2.819 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -6.539 7.048 -2.209 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -5.828 8.260 -1.132 0.00 0.00 H +ATOM 36 N TYR A 3 -4.415 3.532 0.107 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.672 2.802 1.139 0.00 0.00 C +ATOM 38 C TYR A 3 -4.041 1.307 1.188 0.00 0.00 C +ATOM 39 O TYR A 3 -3.171 0.461 1.386 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.879 3.480 2.497 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.767 3.185 3.485 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.673 4.066 3.584 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.814 2.034 4.294 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.633 3.814 4.497 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.769 1.770 5.202 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.678 2.659 5.305 0.00 0.00 C +ATOM 47 OH TYR A 3 0.328 2.397 6.181 0.00 0.00 O +ATOM 48 H TYR A 3 -5.030 4.292 0.388 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.611 2.866 0.893 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.928 4.541 2.345 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.839 3.176 2.920 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.623 4.947 2.966 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.646 1.348 4.217 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.183 4.517 4.582 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.786 0.898 5.835 0.00 0.00 H +ATOM 56 HH TYR A 3 1.000 3.080 6.149 0.00 0.00 H +ATOM 57 N ILE A 4 -5.317 0.964 0.945 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.797 -0.427 0.890 0.00 0.00 C +ATOM 59 C ILE A 4 -5.106 -1.182 -0.260 0.00 0.00 C +ATOM 60 O ILE A 4 -4.649 -2.312 -0.079 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.343 -0.481 0.776 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.026 0.176 2.003 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.809 -1.944 0.634 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -9.518 0.486 1.806 0.00 0.00 C +ATOM 65 H ILE A 4 -5.958 1.710 0.720 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.510 -0.925 1.817 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.647 0.059 -0.122 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -7.929 -0.490 2.838 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.538 1.122 2.236 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.478 -2.358 -0.319 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.398 -2.547 1.445 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -8.894 -2.016 0.659 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -9.642 1.219 1.013 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -10.080 -0.412 1.556 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.924 0.899 2.728 0.00 0.00 H +ATOM 76 N GLN A 5 -4.987 -0.542 -1.429 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.265 -1.071 -2.589 0.00 0.00 C +ATOM 78 C GLN A 5 -2.780 -1.329 -2.278 0.00 0.00 C +ATOM 79 O GLN A 5 -2.258 -2.372 -2.663 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.444 -0.110 -3.783 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.274 -0.705 -4.937 0.00 0.00 C +ATOM 82 CD GLN A 5 -4.406 -1.168 -6.106 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -3.743 -0.382 -6.761 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -4.396 -2.444 -6.437 0.00 0.00 N +ATOM 85 H GLN A 5 -5.362 0.397 -1.487 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.696 -2.043 -2.836 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.937 0.777 -3.433 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.468 0.199 -4.159 0.00 0.00 H +ATOM 89 1HG GLN A 5 -5.827 -1.546 -4.565 0.00 0.00 H +ATOM 90 2HG GLN A 5 -5.939 0.070 -5.317 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -4.933 -3.137 -5.951 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -3.802 -2.637 -7.226 0.00 0.00 H +ATOM 93 N TRP A 6 -2.110 -0.425 -1.550 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.735 -0.642 -1.083 0.00 0.00 C +ATOM 95 C TRP A 6 -0.618 -1.798 -0.074 0.00 0.00 C +ATOM 96 O TRP A 6 0.284 -2.632 -0.196 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.178 0.660 -0.502 0.00 0.00 C +ATOM 98 CG TRP A 6 1.220 0.560 0.030 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.344 0.499 -0.720 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.660 0.470 1.420 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.446 0.394 0.108 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.084 0.389 1.433 0.00 0.00 C +ATOM 103 CE3 TRP A 6 1.008 0.446 2.674 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.829 0.330 2.618 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.746 0.354 3.871 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.152 0.312 3.847 0.00 0.00 C +ATOM 107 H TRP A 6 -2.590 0.437 -1.304 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.120 -0.916 -1.942 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.189 1.403 -1.276 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.826 1.000 0.307 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.370 0.522 -1.801 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.422 0.342 -0.195 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.071 0.498 2.709 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.908 0.276 2.569 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.228 0.327 4.819 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.709 0.259 4.771 0.00 0.00 H +ATOM 117 N LEU A 7 -1.541 -1.889 0.896 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.582 -3.011 1.838 0.00 0.00 C +ATOM 119 C LEU A 7 -1.783 -4.360 1.136 0.00 0.00 C +ATOM 120 O LEU A 7 -1.117 -5.321 1.517 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.666 -2.803 2.908 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.354 -1.713 3.950 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.542 -1.608 4.912 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.090 -2.018 4.764 0.00 0.00 C +ATOM 125 H LEU A 7 -2.233 -1.146 0.975 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.612 -3.079 2.329 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.578 -2.536 2.410 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.803 -3.746 3.442 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.222 -0.755 3.451 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.453 -1.399 4.353 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.663 -2.544 5.458 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.376 -0.804 5.626 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.148 -3.021 5.187 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.210 -1.944 4.128 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.982 -1.297 5.571 0.00 0.00 H +ATOM 136 N LYS A 8 -2.633 -4.432 0.094 0.00 0.00 N +ATOM 137 CA LYS A 8 -2.884 -5.655 -0.692 0.00 0.00 C +ATOM 138 C LYS A 8 -1.596 -6.330 -1.179 0.00 0.00 C +ATOM 139 O LYS A 8 -1.525 -7.556 -1.201 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.808 -5.329 -1.882 0.00 0.00 C +ATOM 141 CG LYS A 8 -4.241 -6.587 -2.655 0.00 0.00 C +ATOM 142 CD LYS A 8 -5.060 -6.237 -3.903 0.00 0.00 C +ATOM 143 CE LYS A 8 -5.306 -7.504 -4.738 0.00 0.00 C +ATOM 144 NZ LYS A 8 -4.559 -7.485 -6.019 0.00 0.00 N +ATOM 145 H LYS A 8 -3.173 -3.595 -0.117 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.386 -6.377 -0.047 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.685 -4.834 -1.511 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.277 -4.670 -2.567 0.00 0.00 H +ATOM 149 1HG LYS A 8 -3.365 -7.128 -2.956 0.00 0.00 H +ATOM 150 2HG LYS A 8 -4.835 -7.226 -2.000 0.00 0.00 H +ATOM 151 1HD LYS A 8 -6.002 -5.819 -3.605 0.00 0.00 H +ATOM 152 2HD LYS A 8 -4.524 -5.490 -4.491 0.00 0.00 H +ATOM 153 1HE LYS A 8 -4.994 -8.359 -4.169 0.00 0.00 H +ATOM 154 2HE LYS A 8 -6.379 -7.594 -4.932 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -4.868 -6.712 -6.594 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -3.566 -7.387 -5.848 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -4.715 -8.344 -6.529 0.00 0.00 H +ATOM 158 N ASP A 9 -0.590 -5.540 -1.563 0.00 0.00 N +ATOM 159 CA ASP A 9 0.696 -6.034 -2.059 0.00 0.00 C +ATOM 160 C ASP A 9 1.604 -6.602 -0.943 0.00 0.00 C +ATOM 161 O ASP A 9 2.534 -7.350 -1.236 0.00 0.00 O +ATOM 162 CB ASP A 9 1.377 -4.885 -2.828 0.00 0.00 C +ATOM 163 CG ASP A 9 2.180 -5.390 -4.029 0.00 0.00 C +ATOM 164 OD1 ASP A 9 3.423 -5.398 -3.944 0.00 0.00 O +ATOM 165 OD2 ASP A 9 1.517 -5.724 -5.041 0.00 0.00 O +ATOM 166 H ASP A 9 -0.734 -4.540 -1.523 0.00 0.00 H +ATOM 167 HA ASP A 9 0.502 -6.844 -2.765 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.622 -4.207 -3.177 0.00 0.00 H +ATOM 169 2HB ASP A 9 2.011 -4.308 -2.158 0.00 0.00 H +ATOM 170 N GLY A 10 1.315 -6.291 0.335 0.00 0.00 N +ATOM 171 CA GLY A 10 2.125 -6.667 1.501 0.00 0.00 C +ATOM 172 C GLY A 10 2.634 -5.488 2.350 0.00 0.00 C +ATOM 173 O GLY A 10 3.490 -5.686 3.216 0.00 0.00 O +ATOM 174 H GLY A 10 0.438 -5.808 0.503 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.519 -7.303 2.147 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.993 -7.245 1.182 0.00 0.00 H +ATOM 177 N GLY A 11 2.132 -4.266 2.113 0.00 0.00 N +ATOM 178 CA GLY A 11 2.535 -3.041 2.809 0.00 0.00 C +ATOM 179 C GLY A 11 4.061 -2.833 2.842 0.00 0.00 C +ATOM 180 O GLY A 11 4.676 -2.729 1.777 0.00 0.00 O +ATOM 181 H GLY A 11 1.459 -4.179 1.364 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.091 -2.192 2.292 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.124 -3.070 3.815 0.00 0.00 H +ATOM 184 N PRO A 12 4.716 -2.764 4.022 0.00 0.00 N +ATOM 185 CA PRO A 12 6.173 -2.628 4.110 0.00 0.00 C +ATOM 186 C PRO A 12 6.953 -3.752 3.413 0.00 0.00 C +ATOM 187 O PRO A 12 8.085 -3.532 2.985 0.00 0.00 O +ATOM 188 CB PRO A 12 6.510 -2.614 5.607 0.00 0.00 C +ATOM 189 CG PRO A 12 5.200 -2.211 6.279 0.00 0.00 C +ATOM 190 CD PRO A 12 4.136 -2.801 5.356 0.00 0.00 C +ATOM 191 HA PRO A 12 6.463 -1.674 3.669 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.824 -3.586 5.936 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.309 -1.906 5.829 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.129 -2.629 7.265 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.116 -1.124 6.289 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.912 -3.811 5.640 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.224 -2.208 5.422 0.00 0.00 H +ATOM 198 N SER A 13 6.364 -4.949 3.290 0.00 0.00 N +ATOM 199 CA SER A 13 7.032 -6.120 2.719 0.00 0.00 C +ATOM 200 C SER A 13 7.005 -6.154 1.183 0.00 0.00 C +ATOM 201 O SER A 13 7.560 -7.084 0.599 0.00 0.00 O +ATOM 202 CB SER A 13 6.426 -7.399 3.310 0.00 0.00 C +ATOM 203 OG SER A 13 7.402 -8.420 3.301 0.00 0.00 O +ATOM 204 H SER A 13 5.392 -5.053 3.575 0.00 0.00 H +ATOM 205 HA SER A 13 8.080 -6.085 3.021 0.00 0.00 H +ATOM 206 1HB SER A 13 6.109 -7.214 4.318 0.00 0.00 H +ATOM 207 2HB SER A 13 5.557 -7.710 2.730 0.00 0.00 H +ATOM 208 HG SER A 13 7.730 -8.506 2.397 0.00 0.00 H +ATOM 209 N SER A 14 6.381 -5.157 0.538 0.00 0.00 N +ATOM 210 CA SER A 14 6.165 -5.055 -0.915 0.00 0.00 C +ATOM 211 C SER A 14 7.342 -4.457 -1.697 0.00 0.00 C +ATOM 212 O SER A 14 7.309 -4.428 -2.924 0.00 0.00 O +ATOM 213 CB SER A 14 4.964 -4.138 -1.174 0.00 0.00 C +ATOM 214 OG SER A 14 3.864 -4.511 -0.377 0.00 0.00 O +ATOM 215 H SER A 14 5.881 -4.475 1.098 0.00 0.00 H +ATOM 216 HA SER A 14 5.937 -6.042 -1.321 0.00 0.00 H +ATOM 217 1HB SER A 14 5.238 -3.127 -0.943 0.00 0.00 H +ATOM 218 2HB SER A 14 4.688 -4.185 -2.225 0.00 0.00 H +ATOM 219 HG SER A 14 3.188 -3.835 -0.468 0.00 0.00 H +ATOM 220 N GLY A 15 8.357 -3.909 -1.017 0.00 0.00 N +ATOM 221 CA GLY A 15 9.474 -3.213 -1.669 0.00 0.00 C +ATOM 222 C GLY A 15 9.156 -1.791 -2.160 0.00 0.00 C +ATOM 223 O GLY A 15 9.942 -1.231 -2.920 0.00 0.00 O +ATOM 224 H GLY A 15 8.341 -3.994 -0.010 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.311 -3.152 -0.976 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.800 -3.797 -2.532 0.00 0.00 H +ATOM 227 N ARG A 16 8.024 -1.197 -1.741 0.00 0.00 N +ATOM 228 CA ARG A 16 7.568 0.140 -2.156 0.00 0.00 C +ATOM 229 C ARG A 16 7.012 0.930 -0.956 0.00 0.00 C +ATOM 230 O ARG A 16 6.231 0.354 -0.196 0.00 0.00 O +ATOM 231 CB ARG A 16 6.504 -0.029 -3.256 0.00 0.00 C +ATOM 232 CG ARG A 16 6.136 1.305 -3.920 0.00 0.00 C +ATOM 233 CD ARG A 16 5.111 1.119 -5.043 0.00 0.00 C +ATOM 234 NE ARG A 16 4.902 2.373 -5.790 0.00 0.00 N +ATOM 235 CZ ARG A 16 4.118 3.394 -5.467 0.00 0.00 C +ATOM 236 NH1 ARG A 16 3.401 3.409 -4.368 0.00 0.00 N +ATOM 237 NH2 ARG A 16 4.046 4.440 -6.259 0.00 0.00 N +ATOM 238 H ARG A 16 7.441 -1.716 -1.100 0.00 0.00 H +ATOM 239 HA ARG A 16 8.423 0.671 -2.576 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.886 -0.694 -4.006 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.608 -0.485 -2.831 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.722 1.960 -3.177 0.00 0.00 H +ATOM 243 2HG ARG A 16 7.039 1.747 -4.344 0.00 0.00 H +ATOM 244 1HD ARG A 16 5.466 0.364 -5.719 0.00 0.00 H +ATOM 245 2HD ARG A 16 4.167 0.759 -4.628 0.00 0.00 H +ATOM 246 HE ARG A 16 5.422 2.462 -6.647 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 3.504 2.647 -3.718 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 2.814 4.189 -4.136 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 4.589 4.478 -7.103 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 3.453 5.213 -6.014 0.00 0.00 H +ATOM 251 N PRO A 17 7.341 2.229 -0.790 0.00 0.00 N +ATOM 252 CA PRO A 17 6.828 3.050 0.313 0.00 0.00 C +ATOM 253 C PRO A 17 5.302 3.268 0.240 0.00 0.00 C +ATOM 254 O PRO A 17 4.711 3.118 -0.837 0.00 0.00 O +ATOM 255 CB PRO A 17 7.588 4.382 0.217 0.00 0.00 C +ATOM 256 CG PRO A 17 7.955 4.479 -1.259 0.00 0.00 C +ATOM 257 CD PRO A 17 8.236 3.024 -1.624 0.00 0.00 C +ATOM 258 HA PRO A 17 7.073 2.564 1.257 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.962 5.202 0.511 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.498 4.326 0.815 0.00 0.00 H +ATOM 261 1HG PRO A 17 7.141 4.874 -1.836 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.825 5.116 -1.425 0.00 0.00 H +ATOM 263 1HD PRO A 17 8.031 2.852 -2.663 0.00 0.00 H +ATOM 264 2HD PRO A 17 9.270 2.778 -1.381 0.00 0.00 H +ATOM 265 N PRO A 18 4.658 3.643 1.366 0.00 0.00 N +ATOM 266 CA PRO A 18 3.221 3.898 1.414 0.00 0.00 C +ATOM 267 C PRO A 18 2.834 5.170 0.637 0.00 0.00 C +ATOM 268 O PRO A 18 3.623 6.115 0.574 0.00 0.00 O +ATOM 269 CB PRO A 18 2.872 4.023 2.901 0.00 0.00 C +ATOM 270 CG PRO A 18 4.173 4.506 3.536 0.00 0.00 C +ATOM 271 CD PRO A 18 5.248 3.833 2.686 0.00 0.00 C +ATOM 272 HA PRO A 18 2.702 3.039 0.999 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.085 4.736 3.051 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.619 3.041 3.300 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.254 5.575 3.483 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.246 4.214 4.585 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.117 4.459 2.619 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.501 2.862 3.113 0.00 0.00 H +ATOM 279 N PRO A 19 1.620 5.223 0.057 0.00 0.00 N +ATOM 280 CA PRO A 19 1.139 6.367 -0.722 0.00 0.00 C +ATOM 281 C PRO A 19 0.477 7.473 0.123 0.00 0.00 C +ATOM 282 O PRO A 19 0.201 8.545 -0.412 0.00 0.00 O +ATOM 283 CB PRO A 19 0.125 5.747 -1.684 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.519 4.650 -0.831 0.00 0.00 C +ATOM 285 CD PRO A 19 0.673 4.117 -0.040 0.00 0.00 C +ATOM 286 HA PRO A 19 1.956 6.812 -1.290 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.603 6.470 -1.999 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.651 5.295 -2.525 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.270 5.054 -0.179 0.00 0.00 H +ATOM 290 2HG PRO A 19 -0.979 3.875 -1.444 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.362 3.806 0.939 0.00 0.00 H +ATOM 292 2HD PRO A 19 1.138 3.304 -0.597 0.00 0.00 H +ATOM 293 N SER A 20 0.213 7.210 1.410 0.00 0.00 N +ATOM 294 CA SER A 20 -0.379 8.118 2.401 0.00 0.00 C +ATOM 295 C SER A 20 0.477 8.085 3.667 0.00 0.00 C +ATOM 296 O SER A 20 0.871 9.175 4.129 0.00 0.00 O +ATOM 297 CB SER A 20 -1.821 7.700 2.717 0.00 0.00 C +ATOM 298 OG SER A 20 -2.657 8.835 2.780 0.00 0.00 O +ATOM 299 OXT SER A 20 0.731 6.946 4.124 0.00 0.00 O +ATOM 300 H SER A 20 0.539 6.334 1.792 0.00 0.00 H +ATOM 301 HA SER A 20 -0.376 9.140 2.021 0.00 0.00 H +ATOM 302 1HB SER A 20 -2.175 7.041 1.948 0.00 0.00 H +ATOM 303 2HB SER A 20 -1.844 7.173 3.675 0.00 0.00 H +ATOM 304 HG SER A 20 -3.473 8.604 3.228 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 34 +ATOM 1 N ASN A 1 -5.799 7.830 -0.622 0.00 0.00 N +ATOM 2 CA ASN A 1 -6.880 6.904 -1.045 0.00 0.00 C +ATOM 3 C ASN A 1 -6.385 5.527 -1.533 0.00 0.00 C +ATOM 4 O ASN A 1 -7.195 4.623 -1.680 0.00 0.00 O +ATOM 5 CB ASN A 1 -7.825 7.579 -2.066 0.00 0.00 C +ATOM 6 CG ASN A 1 -9.296 7.287 -1.763 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -9.622 6.455 -0.932 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -10.226 7.998 -2.373 0.00 0.00 N +ATOM 9 1H ASN A 1 -5.221 7.401 0.088 0.00 0.00 H +ATOM 10 2H ASN A 1 -5.228 8.093 -1.416 0.00 0.00 H +ATOM 11 3H ASN A 1 -6.207 8.670 -0.235 0.00 0.00 H +ATOM 12 HA ASN A 1 -7.484 6.690 -0.160 0.00 0.00 H +ATOM 13 1HB ASN A 1 -7.668 8.640 -2.035 0.00 0.00 H +ATOM 14 2HB ASN A 1 -7.593 7.245 -3.078 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -10.030 8.724 -3.044 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -11.167 7.758 -2.108 0.00 0.00 H +ATOM 17 N LEU A 2 -5.074 5.320 -1.762 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.517 4.062 -2.295 0.00 0.00 C +ATOM 19 C LEU A 2 -3.967 3.102 -1.219 0.00 0.00 C +ATOM 20 O LEU A 2 -3.428 2.045 -1.548 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.448 4.425 -3.346 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.051 4.779 -4.719 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -3.023 5.544 -5.556 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -4.473 3.517 -5.479 0.00 0.00 C +ATOM 25 H LEU A 2 -4.397 6.057 -1.657 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.309 3.505 -2.795 0.00 0.00 H +ATOM 27 1HB LEU A 2 -2.890 5.269 -2.989 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.757 3.592 -3.484 0.00 0.00 H +ATOM 29 HG LEU A 2 -4.923 5.421 -4.583 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -2.817 6.509 -5.095 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -2.096 4.973 -5.628 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -3.417 5.717 -6.558 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -3.615 2.859 -5.616 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -5.251 2.986 -4.932 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -4.869 3.792 -6.456 0.00 0.00 H +ATOM 36 N TYR A 3 -4.114 3.440 0.068 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.557 2.674 1.187 0.00 0.00 C +ATOM 38 C TYR A 3 -4.050 1.217 1.220 0.00 0.00 C +ATOM 39 O TYR A 3 -3.279 0.313 1.534 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.871 3.401 2.505 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.796 3.226 3.558 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.836 4.240 3.749 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.742 2.051 4.335 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.837 4.088 4.726 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.743 1.897 5.317 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.793 2.923 5.516 0.00 0.00 C +ATOM 47 OH TYR A 3 0.148 2.813 6.496 0.00 0.00 O +ATOM 48 H TYR A 3 -4.583 4.306 0.272 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.473 2.651 1.067 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.978 4.449 2.299 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.828 3.055 2.899 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.865 5.144 3.155 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.469 1.267 4.176 0.00 0.00 H +ATOM 54 HE1 TYR A 3 -0.106 4.866 4.894 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.699 0.996 5.909 0.00 0.00 H +ATOM 56 HH TYR A 3 -0.189 2.359 7.268 0.00 0.00 H +ATOM 57 N ILE A 4 -5.316 0.983 0.838 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.917 -0.354 0.736 0.00 0.00 C +ATOM 59 C ILE A 4 -5.164 -1.204 -0.302 0.00 0.00 C +ATOM 60 O ILE A 4 -4.740 -2.313 0.009 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.431 -0.260 0.419 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.188 0.682 1.392 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -8.073 -1.658 0.464 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.662 1.967 0.703 0.00 0.00 C +ATOM 65 H ILE A 4 -5.883 1.784 0.606 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.806 -0.849 1.701 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.550 0.118 -0.599 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -9.043 0.163 1.781 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.554 0.946 2.240 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.627 -2.311 -0.285 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.939 -2.102 1.451 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.141 -1.582 0.251 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.826 2.470 0.218 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.419 1.723 -0.045 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.102 2.636 1.442 0.00 0.00 H +ATOM 76 N GLN A 5 -4.951 -0.669 -1.512 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.159 -1.301 -2.575 0.00 0.00 C +ATOM 78 C GLN A 5 -2.710 -1.563 -2.137 0.00 0.00 C +ATOM 79 O GLN A 5 -2.195 -2.659 -2.357 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.205 -0.425 -3.844 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.431 -0.707 -4.723 0.00 0.00 C +ATOM 82 CD GLN A 5 -5.229 -1.914 -5.660 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -4.748 -2.967 -5.270 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -5.591 -1.783 -6.912 0.00 0.00 N +ATOM 85 H GLN A 5 -5.269 0.277 -1.662 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.597 -2.273 -2.805 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.227 0.606 -3.547 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.305 -0.586 -4.439 0.00 0.00 H +ATOM 89 1HG GLN A 5 -6.272 -0.904 -4.086 0.00 0.00 H +ATOM 90 2HG GLN A 5 -5.620 0.176 -5.336 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -6.009 -0.948 -7.281 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -5.424 -2.601 -7.488 0.00 0.00 H +ATOM 93 N TRP A 6 -2.061 -0.590 -1.483 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.707 -0.761 -0.942 0.00 0.00 C +ATOM 95 C TRP A 6 -0.625 -1.886 0.103 0.00 0.00 C +ATOM 96 O TRP A 6 0.254 -2.748 0.014 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.203 0.570 -0.378 0.00 0.00 C +ATOM 98 CG TRP A 6 1.188 0.516 0.176 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.328 0.543 -0.554 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.611 0.411 1.571 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.420 0.431 0.286 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.036 0.358 1.604 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.941 0.370 2.813 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.764 0.276 2.797 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.660 0.285 4.021 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.067 0.241 4.016 0.00 0.00 C +ATOM 107 H TRP A 6 -2.536 0.304 -1.365 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.047 -1.048 -1.761 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.223 1.298 -1.166 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.876 0.904 0.412 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.371 0.637 -1.631 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.399 0.438 -0.005 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.139 0.419 2.832 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.843 0.240 2.765 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.130 0.269 4.964 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.612 0.191 4.946 0.00 0.00 H +ATOM 117 N LEU A 7 -1.566 -1.931 1.058 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.690 -3.054 1.991 0.00 0.00 C +ATOM 119 C LEU A 7 -1.955 -4.378 1.260 0.00 0.00 C +ATOM 120 O LEU A 7 -1.318 -5.376 1.595 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.786 -2.777 3.037 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.391 -1.764 4.129 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.612 -1.492 5.013 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.258 -2.274 5.027 0.00 0.00 C +ATOM 125 H LEU A 7 -2.249 -1.176 1.107 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.737 -3.180 2.499 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.649 -2.397 2.525 0.00 0.00 H +ATOM 128 2HB LEU A 7 -3.042 -3.717 3.527 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.078 -0.829 3.669 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.419 -1.078 4.410 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.953 -2.420 5.476 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.357 -0.782 5.798 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.530 -3.234 5.465 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.339 -2.386 4.455 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -1.069 -1.559 5.827 0.00 0.00 H +ATOM 136 N LYS A 8 -2.824 -4.393 0.234 0.00 0.00 N +ATOM 137 CA LYS A 8 -3.130 -5.587 -0.573 0.00 0.00 C +ATOM 138 C LYS A 8 -1.901 -6.192 -1.263 0.00 0.00 C +ATOM 139 O LYS A 8 -1.908 -7.378 -1.579 0.00 0.00 O +ATOM 140 CB LYS A 8 -4.203 -5.259 -1.628 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.048 -6.490 -2.013 0.00 0.00 C +ATOM 142 CD LYS A 8 -5.129 -6.766 -3.523 0.00 0.00 C +ATOM 143 CE LYS A 8 -3.903 -7.532 -4.050 0.00 0.00 C +ATOM 144 NZ LYS A 8 -2.952 -6.665 -4.790 0.00 0.00 N +ATOM 145 H LYS A 8 -3.348 -3.538 0.053 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.517 -6.346 0.108 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.855 -4.504 -1.233 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.725 -4.833 -2.511 0.00 0.00 H +ATOM 149 1HG LYS A 8 -4.619 -7.352 -1.538 0.00 0.00 H +ATOM 150 2HG LYS A 8 -6.060 -6.319 -1.647 0.00 0.00 H +ATOM 151 1HD LYS A 8 -6.009 -7.348 -3.720 0.00 0.00 H +ATOM 152 2HD LYS A 8 -5.287 -5.837 -4.075 0.00 0.00 H +ATOM 153 1HE LYS A 8 -3.389 -7.970 -3.216 0.00 0.00 H +ATOM 154 2HE LYS A 8 -4.260 -8.327 -4.710 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -3.417 -6.219 -5.569 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -2.573 -5.948 -4.185 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -2.177 -7.215 -5.141 0.00 0.00 H +ATOM 158 N ASP A 9 -0.868 -5.389 -1.528 0.00 0.00 N +ATOM 159 CA ASP A 9 0.415 -5.850 -2.062 0.00 0.00 C +ATOM 160 C ASP A 9 1.361 -6.433 -0.997 0.00 0.00 C +ATOM 161 O ASP A 9 2.393 -7.000 -1.356 0.00 0.00 O +ATOM 162 CB ASP A 9 1.128 -4.679 -2.755 0.00 0.00 C +ATOM 163 CG ASP A 9 1.821 -5.147 -4.033 0.00 0.00 C +ATOM 164 OD1 ASP A 9 1.092 -5.500 -4.985 0.00 0.00 O +ATOM 165 OD2 ASP A 9 3.071 -5.076 -4.089 0.00 0.00 O +ATOM 166 H ASP A 9 -0.983 -4.400 -1.335 0.00 0.00 H +ATOM 167 HA ASP A 9 0.222 -6.632 -2.802 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.407 -3.924 -3.002 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.858 -4.239 -2.072 0.00 0.00 H +ATOM 170 N GLY A 10 1.065 -6.245 0.295 0.00 0.00 N +ATOM 171 CA GLY A 10 1.887 -6.698 1.422 0.00 0.00 C +ATOM 172 C GLY A 10 2.425 -5.583 2.330 0.00 0.00 C +ATOM 173 O GLY A 10 3.181 -5.881 3.256 0.00 0.00 O +ATOM 174 H GLY A 10 0.187 -5.780 0.519 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.284 -7.365 2.037 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.742 -7.268 1.059 0.00 0.00 H +ATOM 177 N GLY A 11 2.061 -4.312 2.104 0.00 0.00 N +ATOM 178 CA GLY A 11 2.490 -3.202 2.957 0.00 0.00 C +ATOM 179 C GLY A 11 4.026 -3.036 2.995 0.00 0.00 C +ATOM 180 O GLY A 11 4.652 -3.007 1.932 0.00 0.00 O +ATOM 181 H GLY A 11 1.472 -4.098 1.305 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.054 -2.278 2.582 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.093 -3.382 3.955 0.00 0.00 H +ATOM 184 N PRO A 12 4.674 -2.922 4.179 0.00 0.00 N +ATOM 185 CA PRO A 12 6.124 -2.708 4.301 0.00 0.00 C +ATOM 186 C PRO A 12 7.022 -3.877 3.833 0.00 0.00 C +ATOM 187 O PRO A 12 8.218 -3.871 4.113 0.00 0.00 O +ATOM 188 CB PRO A 12 6.391 -2.376 5.780 0.00 0.00 C +ATOM 189 CG PRO A 12 5.023 -2.264 6.447 0.00 0.00 C +ATOM 190 CD PRO A 12 4.073 -2.998 5.504 0.00 0.00 C +ATOM 191 HA PRO A 12 6.387 -1.837 3.703 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.965 -3.158 6.239 0.00 0.00 H +ATOM 193 2HB PRO A 12 6.935 -1.434 5.867 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.033 -2.731 7.413 0.00 0.00 H +ATOM 195 2HG PRO A 12 4.734 -1.214 6.511 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.967 -4.022 5.806 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.094 -2.523 5.547 0.00 0.00 H +ATOM 198 N SER A 13 6.477 -4.893 3.152 0.00 0.00 N +ATOM 199 CA SER A 13 7.175 -6.119 2.726 0.00 0.00 C +ATOM 200 C SER A 13 7.263 -6.275 1.201 0.00 0.00 C +ATOM 201 O SER A 13 7.639 -7.338 0.711 0.00 0.00 O +ATOM 202 CB SER A 13 6.505 -7.331 3.383 0.00 0.00 C +ATOM 203 OG SER A 13 6.754 -7.284 4.773 0.00 0.00 O +ATOM 204 H SER A 13 5.498 -4.804 2.901 0.00 0.00 H +ATOM 205 HA SER A 13 8.208 -6.093 3.078 0.00 0.00 H +ATOM 206 1HB SER A 13 5.448 -7.301 3.204 0.00 0.00 H +ATOM 207 2HB SER A 13 6.916 -8.258 2.983 0.00 0.00 H +ATOM 208 HG SER A 13 6.699 -6.365 5.049 0.00 0.00 H +ATOM 209 N SER A 14 6.946 -5.213 0.448 0.00 0.00 N +ATOM 210 CA SER A 14 6.719 -5.256 -1.005 0.00 0.00 C +ATOM 211 C SER A 14 7.679 -4.357 -1.805 0.00 0.00 C +ATOM 212 O SER A 14 7.475 -4.156 -3.000 0.00 0.00 O +ATOM 213 CB SER A 14 5.251 -4.902 -1.299 0.00 0.00 C +ATOM 214 OG SER A 14 4.376 -5.610 -0.441 0.00 0.00 O +ATOM 215 H SER A 14 6.585 -4.411 0.948 0.00 0.00 H +ATOM 216 HA SER A 14 6.876 -6.275 -1.359 0.00 0.00 H +ATOM 217 1HB SER A 14 5.108 -3.848 -1.154 0.00 0.00 H +ATOM 218 2HB SER A 14 5.023 -5.134 -2.341 0.00 0.00 H +ATOM 219 HG SER A 14 3.677 -6.081 -0.956 0.00 0.00 H +ATOM 220 N GLY A 15 8.709 -3.785 -1.159 0.00 0.00 N +ATOM 221 CA GLY A 15 9.714 -2.925 -1.800 0.00 0.00 C +ATOM 222 C GLY A 15 9.190 -1.564 -2.282 0.00 0.00 C +ATOM 223 O GLY A 15 9.812 -0.954 -3.149 0.00 0.00 O +ATOM 224 H GLY A 15 8.834 -4.046 -0.191 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.523 -2.738 -1.093 0.00 0.00 H +ATOM 226 2HA GLY A 15 10.138 -3.448 -2.658 0.00 0.00 H +ATOM 227 N ARG A 16 8.055 -1.092 -1.742 0.00 0.00 N +ATOM 228 CA ARG A 16 7.352 0.126 -2.173 0.00 0.00 C +ATOM 229 C ARG A 16 6.879 0.975 -0.975 0.00 0.00 C +ATOM 230 O ARG A 16 6.283 0.422 -0.047 0.00 0.00 O +ATOM 231 CB ARG A 16 6.179 -0.250 -3.105 0.00 0.00 C +ATOM 232 CG ARG A 16 5.216 -1.290 -2.506 0.00 0.00 C +ATOM 233 CD ARG A 16 3.913 -1.453 -3.294 0.00 0.00 C +ATOM 234 NE ARG A 16 3.979 -2.564 -4.251 0.00 0.00 N +ATOM 235 CZ ARG A 16 4.099 -2.562 -5.568 0.00 0.00 C +ATOM 236 NH1 ARG A 16 4.326 -1.471 -6.261 0.00 0.00 N +ATOM 237 NH2 ARG A 16 3.956 -3.703 -6.191 0.00 0.00 N +ATOM 238 H ARG A 16 7.635 -1.646 -1.010 0.00 0.00 H +ATOM 239 HA ARG A 16 8.053 0.718 -2.760 0.00 0.00 H +ATOM 240 1HB ARG A 16 5.622 0.641 -3.323 0.00 0.00 H +ATOM 241 2HB ARG A 16 6.585 -0.650 -4.035 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.716 -2.239 -2.480 0.00 0.00 H +ATOM 243 2HG ARG A 16 4.938 -1.000 -1.497 0.00 0.00 H +ATOM 244 1HD ARG A 16 3.113 -1.638 -2.604 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.642 -0.518 -3.782 0.00 0.00 H +ATOM 246 HE ARG A 16 3.778 -3.506 -3.901 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 4.431 -0.607 -5.761 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 4.393 -1.513 -7.260 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 3.656 -4.483 -5.580 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 3.997 -3.809 -7.186 0.00 0.00 H +ATOM 251 N PRO A 17 7.088 2.308 -0.976 0.00 0.00 N +ATOM 252 CA PRO A 17 6.623 3.182 0.103 0.00 0.00 C +ATOM 253 C PRO A 17 5.085 3.329 0.103 0.00 0.00 C +ATOM 254 O PRO A 17 4.453 3.095 -0.930 0.00 0.00 O +ATOM 255 CB PRO A 17 7.322 4.523 -0.149 0.00 0.00 C +ATOM 256 CG PRO A 17 7.496 4.553 -1.666 0.00 0.00 C +ATOM 257 CD PRO A 17 7.747 3.086 -2.015 0.00 0.00 C +ATOM 258 HA PRO A 17 6.949 2.777 1.062 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.713 5.342 0.184 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.304 4.513 0.328 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.610 4.918 -2.148 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.331 5.187 -1.966 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.329 2.855 -2.976 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.819 2.881 -1.995 0.00 0.00 H +ATOM 265 N PRO A 18 4.472 3.730 1.236 0.00 0.00 N +ATOM 266 CA PRO A 18 3.027 3.921 1.331 0.00 0.00 C +ATOM 267 C PRO A 18 2.560 5.180 0.573 0.00 0.00 C +ATOM 268 O PRO A 18 3.278 6.182 0.545 0.00 0.00 O +ATOM 269 CB PRO A 18 2.729 4.033 2.829 0.00 0.00 C +ATOM 270 CG PRO A 18 4.024 4.603 3.406 0.00 0.00 C +ATOM 271 CD PRO A 18 5.103 3.976 2.524 0.00 0.00 C +ATOM 272 HA PRO A 18 2.530 3.041 0.935 0.00 0.00 H +ATOM 273 1HB PRO A 18 1.904 4.696 3.008 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.555 3.040 3.241 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.040 5.673 3.332 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.152 4.336 4.455 0.00 0.00 H +ATOM 277 1HD PRO A 18 5.931 4.649 2.412 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.423 3.028 2.956 0.00 0.00 H +ATOM 279 N PRO A 19 1.350 5.165 -0.019 0.00 0.00 N +ATOM 280 CA PRO A 19 0.784 6.306 -0.729 0.00 0.00 C +ATOM 281 C PRO A 19 0.140 7.315 0.240 0.00 0.00 C +ATOM 282 O PRO A 19 -0.739 6.964 1.032 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.244 5.698 -1.684 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.754 4.477 -0.918 0.00 0.00 C +ATOM 285 CD PRO A 19 0.472 4.010 -0.137 0.00 0.00 C +ATOM 286 HA PRO A 19 1.559 6.806 -1.311 0.00 0.00 H +ATOM 287 1HB PRO A 19 -1.041 6.389 -1.882 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.259 5.368 -2.595 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.552 4.747 -0.254 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.111 3.700 -1.593 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.182 3.664 0.836 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.986 3.234 -0.702 0.00 0.00 H +ATOM 293 N SER A 20 0.543 8.582 0.113 0.00 0.00 N +ATOM 294 CA SER A 20 0.016 9.748 0.833 0.00 0.00 C +ATOM 295 C SER A 20 -0.159 10.912 -0.134 0.00 0.00 C +ATOM 296 O SER A 20 -1.277 11.467 -0.133 0.00 0.00 O +ATOM 297 CB SER A 20 0.963 10.142 1.970 0.00 0.00 C +ATOM 298 OG SER A 20 0.800 9.241 3.044 0.00 0.00 O +ATOM 299 OXT SER A 20 0.816 11.191 -0.866 0.00 0.00 O +ATOM 300 H SER A 20 1.245 8.811 -0.579 0.00 0.00 H +ATOM 301 HA SER A 20 -0.972 9.534 1.233 0.00 0.00 H +ATOM 302 1HB SER A 20 1.977 10.105 1.621 0.00 0.00 H +ATOM 303 2HB SER A 20 0.729 11.154 2.307 0.00 0.00 H +ATOM 304 HG SER A 20 -0.132 9.020 3.102 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 35 +ATOM 1 N ASN A 1 -5.868 7.107 0.465 0.00 0.00 N +ATOM 2 CA ASN A 1 -6.755 6.451 -0.528 0.00 0.00 C +ATOM 3 C ASN A 1 -6.147 5.130 -1.011 0.00 0.00 C +ATOM 4 O ASN A 1 -6.599 4.083 -0.564 0.00 0.00 O +ATOM 5 CB ASN A 1 -7.175 7.413 -1.661 0.00 0.00 C +ATOM 6 CG ASN A 1 -8.572 7.064 -2.164 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -8.793 5.981 -2.676 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -9.552 7.938 -2.002 0.00 0.00 N +ATOM 9 1H ASN A 1 -5.629 6.454 1.200 0.00 0.00 H +ATOM 10 2H ASN A 1 -5.021 7.437 0.025 0.00 0.00 H +ATOM 11 3H ASN A 1 -6.346 7.894 0.882 0.00 0.00 H +ATOM 12 HA ASN A 1 -7.671 6.165 -0.007 0.00 0.00 H +ATOM 13 1HB ASN A 1 -7.174 8.419 -1.289 0.00 0.00 H +ATOM 14 2HB ASN A 1 -6.479 7.362 -2.498 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -9.433 8.852 -1.600 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -10.445 7.627 -2.351 0.00 0.00 H +ATOM 17 N LEU A 2 -5.067 5.159 -1.809 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.393 3.972 -2.370 0.00 0.00 C +ATOM 19 C LEU A 2 -3.815 2.986 -1.322 0.00 0.00 C +ATOM 20 O LEU A 2 -3.405 1.881 -1.670 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.318 4.475 -3.359 0.00 0.00 C +ATOM 22 CG LEU A 2 -2.775 3.391 -4.321 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -2.886 3.852 -5.776 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -1.305 3.059 -4.036 0.00 0.00 C +ATOM 25 H LEU A 2 -4.731 6.044 -2.158 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.136 3.416 -2.944 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.747 5.262 -3.949 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.496 4.924 -2.803 0.00 0.00 H +ATOM 29 HG LEU A 2 -3.366 2.482 -4.221 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -3.924 4.091 -6.007 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -2.264 4.732 -5.945 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -2.567 3.048 -6.440 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -0.682 3.941 -4.189 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -1.195 2.711 -3.010 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -0.974 2.268 -4.708 0.00 0.00 H +ATOM 36 N TYR A 3 -3.811 3.352 -0.033 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.274 2.565 1.082 0.00 0.00 C +ATOM 38 C TYR A 3 -3.871 1.151 1.162 0.00 0.00 C +ATOM 39 O TYR A 3 -3.162 0.203 1.485 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.498 3.331 2.395 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.474 3.026 3.471 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.445 3.950 3.728 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.556 1.845 4.232 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.515 3.719 4.759 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.614 1.596 5.250 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.602 2.538 5.524 0.00 0.00 C +ATOM 47 OH TYR A 3 0.272 2.308 6.543 0.00 0.00 O +ATOM 48 H TYR A 3 -4.199 4.255 0.180 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.199 2.466 0.933 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.461 4.382 2.183 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.496 3.115 2.779 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.383 4.866 3.163 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.347 1.135 4.044 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.238 4.465 4.970 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.662 0.704 5.850 0.00 0.00 H +ATOM 56 HH TYR A 3 0.748 3.106 6.781 0.00 0.00 H +ATOM 57 N ILE A 4 -5.156 0.994 0.814 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.850 -0.301 0.744 0.00 0.00 C +ATOM 59 C ILE A 4 -5.166 -1.221 -0.284 0.00 0.00 C +ATOM 60 O ILE A 4 -4.867 -2.383 0.001 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.341 -0.069 0.393 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.074 0.816 1.434 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -8.093 -1.407 0.261 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -9.121 1.725 0.775 0.00 0.00 C +ATOM 65 H ILE A 4 -5.666 1.828 0.551 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.792 -0.788 1.718 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.379 0.436 -0.575 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -8.565 0.180 2.146 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.376 1.460 1.967 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.735 -1.962 -0.606 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.943 -2.009 1.159 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.159 -1.227 0.131 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -8.623 2.466 0.151 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.802 1.138 0.157 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -9.693 2.241 1.546 0.00 0.00 H +ATOM 76 N GLN A 5 -4.893 -0.684 -1.479 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.220 -1.377 -2.577 0.00 0.00 C +ATOM 78 C GLN A 5 -2.743 -1.658 -2.245 0.00 0.00 C +ATOM 79 O GLN A 5 -2.248 -2.748 -2.519 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.380 -0.533 -3.859 0.00 0.00 C +ATOM 81 CG GLN A 5 -4.875 -1.373 -5.046 0.00 0.00 C +ATOM 82 CD GLN A 5 -5.310 -0.493 -6.218 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -4.652 0.465 -6.592 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -6.447 -0.772 -6.830 0.00 0.00 N +ATOM 85 H GLN A 5 -5.079 0.301 -1.598 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.712 -2.339 -2.718 0.00 0.00 H +ATOM 87 1HB GLN A 5 -5.088 0.251 -3.671 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.433 -0.060 -4.120 0.00 0.00 H +ATOM 89 1HG GLN A 5 -4.081 -2.018 -5.371 0.00 0.00 H +ATOM 90 2HG GLN A 5 -5.728 -1.974 -4.725 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -7.033 -1.546 -6.574 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -6.664 -0.145 -7.586 0.00 0.00 H +ATOM 93 N TRP A 6 -2.061 -0.708 -1.593 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.699 -0.882 -1.080 0.00 0.00 C +ATOM 95 C TRP A 6 -0.600 -1.986 -0.008 0.00 0.00 C +ATOM 96 O TRP A 6 0.299 -2.830 -0.069 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.198 0.465 -0.550 0.00 0.00 C +ATOM 98 CG TRP A 6 1.182 0.437 0.022 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.329 0.427 -0.694 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.580 0.373 1.425 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.407 0.351 0.167 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.005 0.332 1.482 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.886 0.337 2.656 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.709 0.283 2.693 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.584 0.265 3.877 0.00 0.00 C +ATOM 106 CH2 TRP A 6 2.991 0.248 3.900 0.00 0.00 C +ATOM 107 H TRP A 6 -2.532 0.184 -1.455 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.054 -1.185 -1.905 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.210 1.168 -1.360 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.877 0.814 0.226 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.391 0.455 -1.774 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.385 0.314 -0.130 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.194 0.363 2.653 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.789 0.251 2.682 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.036 0.230 4.808 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.515 0.202 4.842 0.00 0.00 H +ATOM 117 N LEU A 7 -1.541 -2.027 0.949 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.640 -3.112 1.929 0.00 0.00 C +ATOM 119 C LEU A 7 -1.889 -4.468 1.261 0.00 0.00 C +ATOM 120 O LEU A 7 -1.238 -5.436 1.646 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.740 -2.826 2.968 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.343 -1.833 4.074 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.572 -1.572 4.953 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.217 -2.363 4.972 0.00 0.00 C +ATOM 125 H LEU A 7 -2.224 -1.274 0.990 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.682 -3.200 2.437 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.591 -2.427 2.451 0.00 0.00 H +ATOM 128 2HB LEU A 7 -3.015 -3.766 3.448 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.019 -0.896 3.626 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.372 -1.143 4.348 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.920 -2.504 5.398 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.325 -0.876 5.753 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.486 -3.340 5.377 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.290 -2.450 4.406 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -1.040 -1.673 5.795 0.00 0.00 H +ATOM 136 N LYS A 8 -2.770 -4.540 0.248 0.00 0.00 N +ATOM 137 CA LYS A 8 -3.034 -5.773 -0.517 0.00 0.00 C +ATOM 138 C LYS A 8 -1.772 -6.426 -1.091 0.00 0.00 C +ATOM 139 O LYS A 8 -1.728 -7.650 -1.174 0.00 0.00 O +ATOM 140 CB LYS A 8 -4.047 -5.506 -1.649 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.490 -5.877 -1.287 0.00 0.00 C +ATOM 142 CD LYS A 8 -5.698 -7.403 -1.249 0.00 0.00 C +ATOM 143 CE LYS A 8 -7.160 -7.768 -0.972 0.00 0.00 C +ATOM 144 NZ LYS A 8 -8.019 -7.558 -2.161 0.00 0.00 N +ATOM 145 H LYS A 8 -3.298 -3.699 0.023 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.441 -6.510 0.174 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.017 -4.461 -1.891 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.763 -6.070 -2.541 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.721 -5.471 -0.321 0.00 0.00 H +ATOM 150 2HG LYS A 8 -6.147 -5.448 -2.044 0.00 0.00 H +ATOM 151 1HD LYS A 8 -5.409 -7.817 -2.196 0.00 0.00 H +ATOM 152 2HD LYS A 8 -5.085 -7.829 -0.456 0.00 0.00 H +ATOM 153 1HE LYS A 8 -7.211 -8.801 -0.686 0.00 0.00 H +ATOM 154 2HE LYS A 8 -7.517 -7.163 -0.132 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -7.967 -6.595 -2.466 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -7.713 -8.153 -2.920 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -8.983 -7.781 -1.944 0.00 0.00 H +ATOM 158 N ASP A 9 -0.765 -5.631 -1.463 0.00 0.00 N +ATOM 159 CA ASP A 9 0.519 -6.121 -1.972 0.00 0.00 C +ATOM 160 C ASP A 9 1.445 -6.678 -0.865 0.00 0.00 C +ATOM 161 O ASP A 9 2.350 -7.452 -1.161 0.00 0.00 O +ATOM 162 CB ASP A 9 1.192 -4.971 -2.744 0.00 0.00 C +ATOM 163 CG ASP A 9 2.106 -5.477 -3.863 0.00 0.00 C +ATOM 164 OD1 ASP A 9 1.541 -5.942 -4.878 0.00 0.00 O +ATOM 165 OD2 ASP A 9 3.339 -5.352 -3.715 0.00 0.00 O +ATOM 166 H ASP A 9 -0.913 -4.632 -1.417 0.00 0.00 H +ATOM 167 HA ASP A 9 0.324 -6.932 -2.676 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.429 -4.352 -3.175 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.743 -4.334 -2.055 0.00 0.00 H +ATOM 170 N GLY A 10 1.199 -6.324 0.409 0.00 0.00 N +ATOM 171 CA GLY A 10 2.035 -6.695 1.561 0.00 0.00 C +ATOM 172 C GLY A 10 2.549 -5.516 2.405 0.00 0.00 C +ATOM 173 O GLY A 10 3.396 -5.721 3.280 0.00 0.00 O +ATOM 174 H GLY A 10 0.336 -5.822 0.592 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.449 -7.339 2.217 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.902 -7.263 1.226 0.00 0.00 H +ATOM 177 N GLY A 11 2.066 -4.289 2.167 0.00 0.00 N +ATOM 178 CA GLY A 11 2.482 -3.079 2.879 0.00 0.00 C +ATOM 179 C GLY A 11 4.013 -2.881 2.908 0.00 0.00 C +ATOM 180 O GLY A 11 4.621 -2.749 1.846 0.00 0.00 O +ATOM 181 H GLY A 11 1.409 -4.178 1.404 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.044 -2.219 2.376 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.076 -3.118 3.887 0.00 0.00 H +ATOM 184 N PRO A 12 4.676 -2.846 4.086 0.00 0.00 N +ATOM 185 CA PRO A 12 6.134 -2.696 4.170 0.00 0.00 C +ATOM 186 C PRO A 12 6.928 -3.774 3.419 0.00 0.00 C +ATOM 187 O PRO A 12 8.047 -3.516 2.983 0.00 0.00 O +ATOM 188 CB PRO A 12 6.477 -2.732 5.665 0.00 0.00 C +ATOM 189 CG PRO A 12 5.171 -2.350 6.354 0.00 0.00 C +ATOM 190 CD PRO A 12 4.103 -2.919 5.422 0.00 0.00 C +ATOM 191 HA PRO A 12 6.404 -1.720 3.765 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.791 -3.715 5.961 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.280 -2.035 5.906 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.107 -2.794 7.329 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.083 -1.262 6.389 0.00 0.00 H +ATOM 196 1HD PRO A 12 3.883 -3.937 5.681 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.191 -2.329 5.510 0.00 0.00 H +ATOM 198 N SER A 13 6.360 -4.977 3.249 0.00 0.00 N +ATOM 199 CA SER A 13 7.010 -6.099 2.562 0.00 0.00 C +ATOM 200 C SER A 13 6.911 -6.017 1.027 0.00 0.00 C +ATOM 201 O SER A 13 7.428 -6.898 0.345 0.00 0.00 O +ATOM 202 CB SER A 13 6.444 -7.423 3.092 0.00 0.00 C +ATOM 203 OG SER A 13 6.672 -7.521 4.489 0.00 0.00 O +ATOM 204 H SER A 13 5.417 -5.134 3.594 0.00 0.00 H +ATOM 205 HA SER A 13 8.075 -6.080 2.799 0.00 0.00 H +ATOM 206 1HB SER A 13 5.389 -7.461 2.900 0.00 0.00 H +ATOM 207 2HB SER A 13 6.937 -8.259 2.596 0.00 0.00 H +ATOM 208 HG SER A 13 7.611 -7.422 4.660 0.00 0.00 H +ATOM 209 N SER A 14 6.292 -4.962 0.480 0.00 0.00 N +ATOM 210 CA SER A 14 6.048 -4.754 -0.957 0.00 0.00 C +ATOM 211 C SER A 14 7.176 -4.018 -1.697 0.00 0.00 C +ATOM 212 O SER A 14 7.059 -3.747 -2.892 0.00 0.00 O +ATOM 213 CB SER A 14 4.777 -3.919 -1.127 0.00 0.00 C +ATOM 214 OG SER A 14 3.709 -4.470 -0.389 0.00 0.00 O +ATOM 215 H SER A 14 5.828 -4.305 1.101 0.00 0.00 H +ATOM 216 HA SER A 14 5.888 -5.719 -1.440 0.00 0.00 H +ATOM 217 1HB SER A 14 4.964 -2.920 -0.782 0.00 0.00 H +ATOM 218 2HB SER A 14 4.508 -3.877 -2.181 0.00 0.00 H +ATOM 219 HG SER A 14 2.926 -3.939 -0.562 0.00 0.00 H +ATOM 220 N GLY A 15 8.243 -3.596 -1.007 0.00 0.00 N +ATOM 221 CA GLY A 15 9.361 -2.835 -1.585 0.00 0.00 C +ATOM 222 C GLY A 15 9.056 -1.352 -1.859 0.00 0.00 C +ATOM 223 O GLY A 15 9.930 -0.509 -1.670 0.00 0.00 O +ATOM 224 H GLY A 15 8.265 -3.821 -0.022 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.215 -2.889 -0.911 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.653 -3.296 -2.529 0.00 0.00 H +ATOM 227 N ARG A 16 7.831 -1.015 -2.290 0.00 0.00 N +ATOM 228 CA ARG A 16 7.367 0.368 -2.493 0.00 0.00 C +ATOM 229 C ARG A 16 6.877 0.999 -1.170 0.00 0.00 C +ATOM 230 O ARG A 16 6.119 0.344 -0.451 0.00 0.00 O +ATOM 231 CB ARG A 16 6.250 0.369 -3.554 0.00 0.00 C +ATOM 232 CG ARG A 16 5.874 1.792 -3.992 0.00 0.00 C +ATOM 233 CD ARG A 16 4.768 1.802 -5.052 0.00 0.00 C +ATOM 234 NE ARG A 16 4.592 3.152 -5.624 0.00 0.00 N +ATOM 235 CZ ARG A 16 5.342 3.725 -6.562 0.00 0.00 C +ATOM 236 NH1 ARG A 16 6.353 3.099 -7.118 0.00 0.00 N +ATOM 237 NH2 ARG A 16 5.089 4.951 -6.960 0.00 0.00 N +ATOM 238 H ARG A 16 7.202 -1.790 -2.478 0.00 0.00 H +ATOM 239 HA ARG A 16 8.215 0.937 -2.874 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.587 -0.180 -4.412 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.369 -0.141 -3.162 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.534 2.339 -3.134 0.00 0.00 H +ATOM 243 2HG ARG A 16 6.762 2.274 -4.401 0.00 0.00 H +ATOM 244 1HD ARG A 16 5.029 1.120 -5.838 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.833 1.483 -4.587 0.00 0.00 H +ATOM 246 HE ARG A 16 3.843 3.705 -5.240 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 6.545 2.161 -6.819 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 6.918 3.536 -7.824 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 4.328 5.470 -6.560 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 5.659 5.373 -7.669 0.00 0.00 H +ATOM 251 N PRO A 17 7.221 2.269 -0.859 0.00 0.00 N +ATOM 252 CA PRO A 17 6.705 2.983 0.318 0.00 0.00 C +ATOM 253 C PRO A 17 5.183 3.245 0.249 0.00 0.00 C +ATOM 254 O PRO A 17 4.594 3.146 -0.833 0.00 0.00 O +ATOM 255 CB PRO A 17 7.498 4.298 0.370 0.00 0.00 C +ATOM 256 CG PRO A 17 7.885 4.544 -1.084 0.00 0.00 C +ATOM 257 CD PRO A 17 8.134 3.131 -1.601 0.00 0.00 C +ATOM 258 HA PRO A 17 6.917 2.397 1.214 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.889 5.098 0.744 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.399 4.155 0.967 0.00 0.00 H +ATOM 261 1HG PRO A 17 7.088 5.020 -1.623 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.772 5.172 -1.170 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.928 3.076 -2.653 0.00 0.00 H +ATOM 264 2HD PRO A 17 9.163 2.835 -1.385 0.00 0.00 H +ATOM 265 N PRO A 18 4.535 3.602 1.379 0.00 0.00 N +ATOM 266 CA PRO A 18 3.098 3.869 1.415 0.00 0.00 C +ATOM 267 C PRO A 18 2.719 5.165 0.669 0.00 0.00 C +ATOM 268 O PRO A 18 3.544 6.071 0.542 0.00 0.00 O +ATOM 269 CB PRO A 18 2.731 3.957 2.902 0.00 0.00 C +ATOM 270 CG PRO A 18 4.030 4.415 3.560 0.00 0.00 C +ATOM 271 CD PRO A 18 5.106 3.739 2.712 0.00 0.00 C +ATOM 272 HA PRO A 18 2.577 3.026 0.967 0.00 0.00 H +ATOM 273 1HB PRO A 18 1.947 4.671 3.062 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.465 2.968 3.271 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.125 5.483 3.523 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.086 4.106 4.605 0.00 0.00 H +ATOM 277 1HD PRO A 18 5.991 4.345 2.679 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.326 2.749 3.115 0.00 0.00 H +ATOM 279 N PRO A 19 1.459 5.284 0.203 0.00 0.00 N +ATOM 280 CA PRO A 19 0.978 6.448 -0.545 0.00 0.00 C +ATOM 281 C PRO A 19 0.572 7.643 0.336 0.00 0.00 C +ATOM 282 O PRO A 19 0.552 8.771 -0.151 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.242 5.929 -1.311 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.801 4.845 -0.388 0.00 0.00 C +ATOM 285 CD PRO A 19 0.449 4.236 0.235 0.00 0.00 C +ATOM 286 HA PRO A 19 1.734 6.784 -1.254 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.960 6.711 -1.465 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.084 5.476 -2.248 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.437 5.271 0.364 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.352 4.094 -0.947 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.254 3.936 1.246 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.782 3.395 -0.374 0.00 0.00 H +ATOM 293 N SER A 20 0.203 7.390 1.598 0.00 0.00 N +ATOM 294 CA SER A 20 -0.287 8.373 2.572 0.00 0.00 C +ATOM 295 C SER A 20 -0.081 7.848 3.993 0.00 0.00 C +ATOM 296 O SER A 20 -0.913 6.978 4.355 0.00 0.00 O +ATOM 297 CB SER A 20 -1.774 8.674 2.311 0.00 0.00 C +ATOM 298 OG SER A 20 -2.506 7.508 2.636 0.00 0.00 O +ATOM 299 OXT SER A 20 0.876 8.292 4.654 0.00 0.00 O +ATOM 300 H SER A 20 0.248 6.431 1.907 0.00 0.00 H +ATOM 301 HA SER A 20 0.288 9.295 2.477 0.00 0.00 H +ATOM 302 1HB SER A 20 -2.096 9.492 2.926 0.00 0.00 H +ATOM 303 2HB SER A 20 -1.935 8.957 1.270 0.00 0.00 H +ATOM 304 HG SER A 20 -1.946 7.163 3.425 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 36 +ATOM 1 N ASN A 1 -8.345 5.007 0.601 0.00 0.00 N +ATOM 2 CA ASN A 1 -8.415 4.187 -0.632 0.00 0.00 C +ATOM 3 C ASN A 1 -7.045 3.669 -1.059 0.00 0.00 C +ATOM 4 O ASN A 1 -6.816 2.479 -0.901 0.00 0.00 O +ATOM 5 CB ASN A 1 -9.197 4.893 -1.758 0.00 0.00 C +ATOM 6 CG ASN A 1 -10.643 5.166 -1.337 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -10.996 4.994 -0.179 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -11.503 5.612 -2.232 0.00 0.00 N +ATOM 9 1H ASN A 1 -7.873 4.502 1.338 0.00 0.00 H +ATOM 10 2H ASN A 1 -7.870 5.880 0.423 0.00 0.00 H +ATOM 11 3H ASN A 1 -9.297 5.207 0.895 0.00 0.00 H +ATOM 12 HA ASN A 1 -8.987 3.291 -0.382 0.00 0.00 H +ATOM 13 1HB ASN A 1 -8.717 5.825 -1.987 0.00 0.00 H +ATOM 14 2HB ASN A 1 -9.208 4.248 -2.640 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -11.263 5.791 -3.194 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -12.436 5.760 -1.880 0.00 0.00 H +ATOM 17 N LEU A 2 -6.121 4.518 -1.533 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.809 4.093 -2.051 0.00 0.00 C +ATOM 19 C LEU A 2 -4.031 3.175 -1.085 0.00 0.00 C +ATOM 20 O LEU A 2 -3.434 2.185 -1.506 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.963 5.337 -2.400 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.300 6.102 -3.694 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -4.155 5.211 -4.929 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -5.687 6.754 -3.691 0.00 0.00 C +ATOM 25 H LEU A 2 -6.348 5.491 -1.680 0.00 0.00 H +ATOM 26 HA LEU A 2 -4.967 3.507 -2.957 0.00 0.00 H +ATOM 27 1HB LEU A 2 -4.062 6.029 -1.586 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.931 5.009 -2.510 0.00 0.00 H +ATOM 29 HG LEU A 2 -3.568 6.906 -3.783 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -3.189 4.708 -4.910 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -4.950 4.465 -4.963 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -4.210 5.824 -5.829 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -6.467 5.996 -3.738 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -5.803 7.376 -2.804 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -5.778 7.392 -4.570 0.00 0.00 H +ATOM 36 N TYR A 3 -4.080 3.473 0.219 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.443 2.669 1.265 0.00 0.00 C +ATOM 38 C TYR A 3 -3.970 1.221 1.326 0.00 0.00 C +ATOM 39 O TYR A 3 -3.220 0.316 1.685 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.618 3.386 2.614 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.451 3.202 3.563 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.484 4.220 3.700 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.336 2.022 4.319 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.422 4.070 4.610 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.266 1.859 5.218 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.314 2.887 5.374 0.00 0.00 C +ATOM 47 OH TYR A 3 0.689 2.738 6.281 0.00 0.00 O +ATOM 48 H TYR A 3 -4.533 4.332 0.484 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.376 2.623 1.045 0.00 0.00 H +ATOM 50 1HB TYR A 3 -3.738 4.435 2.426 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.533 3.034 3.097 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.561 5.130 3.117 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.073 1.242 4.208 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.304 4.861 4.721 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.168 0.961 5.808 0.00 0.00 H +ATOM 56 HH TYR A 3 1.122 3.570 6.477 0.00 0.00 H +ATOM 57 N ILE A 4 -5.233 0.982 0.940 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.848 -0.352 0.877 0.00 0.00 C +ATOM 59 C ILE A 4 -5.163 -1.178 -0.214 0.00 0.00 C +ATOM 60 O ILE A 4 -4.701 -2.283 0.059 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.377 -0.269 0.636 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.108 0.711 1.586 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -8.024 -1.663 0.703 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.003 0.381 3.081 0.00 0.00 C +ATOM 65 H ILE A 4 -5.759 1.748 0.533 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.674 -0.861 1.826 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.542 0.099 -0.378 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -7.695 1.690 1.433 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -9.164 0.739 1.316 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.622 -2.307 -0.080 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.834 -2.127 1.670 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.101 -1.579 0.552 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -8.525 -0.550 3.300 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -6.959 0.295 3.382 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -8.466 1.184 3.656 0.00 0.00 H +ATOM 76 N GLN A 5 -5.052 -0.619 -1.428 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.299 -1.207 -2.540 0.00 0.00 C +ATOM 78 C GLN A 5 -2.854 -1.505 -2.123 0.00 0.00 C +ATOM 79 O GLN A 5 -2.421 -2.646 -2.248 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.364 -0.280 -3.767 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.703 -0.407 -4.512 0.00 0.00 C +ATOM 82 CD GLN A 5 -5.997 0.832 -5.354 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -6.747 1.710 -4.957 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -5.409 0.958 -6.528 0.00 0.00 N +ATOM 85 H GLN A 5 -5.422 0.315 -1.546 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.752 -2.163 -2.806 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.243 0.735 -3.441 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.560 -0.532 -4.460 0.00 0.00 H +ATOM 89 1HG GLN A 5 -5.663 -1.264 -5.156 0.00 0.00 H +ATOM 90 2HG GLN A 5 -6.516 -0.529 -3.797 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -4.765 0.277 -6.894 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -5.664 1.794 -7.028 0.00 0.00 H +ATOM 93 N TRP A 6 -2.139 -0.521 -1.559 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.764 -0.708 -1.080 0.00 0.00 C +ATOM 95 C TRP A 6 -0.621 -1.821 -0.023 0.00 0.00 C +ATOM 96 O TRP A 6 0.282 -2.655 -0.123 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.226 0.624 -0.556 0.00 0.00 C +ATOM 98 CG TRP A 6 1.177 0.552 -0.041 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.291 0.506 -0.805 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.636 0.472 1.346 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.401 0.391 0.008 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.059 0.386 1.338 0.00 0.00 C +ATOM 103 CE3 TRP A 6 1.004 0.469 2.607 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.822 0.325 2.511 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.758 0.393 3.795 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.163 0.337 3.750 0.00 0.00 C +ATOM 107 H TRP A 6 -2.566 0.400 -1.493 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.148 -1.012 -1.929 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.256 1.338 -1.356 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.872 0.979 0.246 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.305 0.538 -1.888 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.371 0.349 -0.315 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.074 0.535 2.657 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.900 0.268 2.446 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.258 0.397 4.753 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.733 0.301 4.667 0.00 0.00 H +ATOM 117 N LEU A 7 -1.520 -1.885 0.971 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.546 -3.008 1.915 0.00 0.00 C +ATOM 119 C LEU A 7 -1.821 -4.345 1.210 0.00 0.00 C +ATOM 120 O LEU A 7 -1.199 -5.346 1.565 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.568 -2.758 3.038 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.110 -1.733 4.094 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.291 -1.398 5.011 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -0.966 -2.250 4.977 0.00 0.00 C +ATOM 125 H LEU A 7 -2.224 -1.155 1.053 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.553 -3.100 2.352 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.476 -2.399 2.593 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.769 -3.700 3.549 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.780 -0.823 3.598 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.097 -0.955 4.426 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.659 -2.303 5.495 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -2.979 -0.690 5.779 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.320 -3.059 5.617 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.139 -2.614 4.372 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.594 -1.440 5.602 0.00 0.00 H +ATOM 136 N LYS A 8 -2.683 -4.366 0.182 0.00 0.00 N +ATOM 137 CA LYS A 8 -3.015 -5.563 -0.608 0.00 0.00 C +ATOM 138 C LYS A 8 -1.848 -6.159 -1.409 0.00 0.00 C +ATOM 139 O LYS A 8 -1.978 -7.286 -1.891 0.00 0.00 O +ATOM 140 CB LYS A 8 -4.151 -5.246 -1.594 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.168 -6.394 -1.663 0.00 0.00 C +ATOM 142 CD LYS A 8 -5.900 -6.429 -3.012 0.00 0.00 C +ATOM 143 CE LYS A 8 -5.280 -7.448 -3.983 0.00 0.00 C +ATOM 144 NZ LYS A 8 -3.846 -7.183 -4.280 0.00 0.00 N +ATOM 145 H LYS A 8 -3.170 -3.498 -0.036 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.348 -6.330 0.093 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.653 -4.353 -1.273 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.719 -5.054 -2.577 0.00 0.00 H +ATOM 149 1HG LYS A 8 -4.651 -7.324 -1.524 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.894 -6.248 -0.863 0.00 0.00 H +ATOM 151 1HD LYS A 8 -6.926 -6.694 -2.842 0.00 0.00 H +ATOM 152 2HD LYS A 8 -5.919 -5.435 -3.463 0.00 0.00 H +ATOM 153 1HE LYS A 8 -5.363 -8.426 -3.549 0.00 0.00 H +ATOM 154 2HE LYS A 8 -5.865 -7.435 -4.907 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -3.724 -6.252 -4.654 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -3.274 -7.269 -3.437 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -3.500 -7.847 -4.959 0.00 0.00 H +ATOM 158 N ASP A 9 -0.761 -5.409 -1.606 0.00 0.00 N +ATOM 159 CA ASP A 9 0.518 -5.887 -2.146 0.00 0.00 C +ATOM 160 C ASP A 9 1.477 -6.413 -1.062 0.00 0.00 C +ATOM 161 O ASP A 9 2.507 -6.993 -1.402 0.00 0.00 O +ATOM 162 CB ASP A 9 1.203 -4.746 -2.916 0.00 0.00 C +ATOM 163 CG ASP A 9 0.565 -4.528 -4.288 0.00 0.00 C +ATOM 164 OD1 ASP A 9 -0.287 -3.621 -4.405 0.00 0.00 O +ATOM 165 OD2 ASP A 9 0.935 -5.288 -5.208 0.00 0.00 O +ATOM 166 H ASP A 9 -0.838 -4.424 -1.369 0.00 0.00 H +ATOM 167 HA ASP A 9 0.340 -6.709 -2.843 0.00 0.00 H +ATOM 168 1HB ASP A 9 1.118 -3.841 -2.345 0.00 0.00 H +ATOM 169 2HB ASP A 9 2.251 -4.998 -3.073 0.00 0.00 H +ATOM 170 N GLY A 10 1.166 -6.210 0.226 0.00 0.00 N +ATOM 171 CA GLY A 10 1.990 -6.622 1.367 0.00 0.00 C +ATOM 172 C GLY A 10 2.542 -5.464 2.208 0.00 0.00 C +ATOM 173 O GLY A 10 3.334 -5.711 3.115 0.00 0.00 O +ATOM 174 H GLY A 10 0.272 -5.773 0.437 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.386 -7.249 2.021 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.837 -7.217 1.024 0.00 0.00 H +ATOM 177 N GLY A 11 2.159 -4.210 1.925 0.00 0.00 N +ATOM 178 CA GLY A 11 2.661 -3.046 2.655 0.00 0.00 C +ATOM 179 C GLY A 11 4.200 -2.979 2.631 0.00 0.00 C +ATOM 180 O GLY A 11 4.782 -3.116 1.550 0.00 0.00 O +ATOM 181 H GLY A 11 1.535 -4.045 1.144 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.267 -2.143 2.192 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.290 -3.099 3.676 0.00 0.00 H +ATOM 184 N PRO A 12 4.884 -2.799 3.785 0.00 0.00 N +ATOM 185 CA PRO A 12 6.347 -2.733 3.841 0.00 0.00 C +ATOM 186 C PRO A 12 7.047 -3.937 3.195 0.00 0.00 C +ATOM 187 O PRO A 12 8.110 -3.775 2.595 0.00 0.00 O +ATOM 188 CB PRO A 12 6.717 -2.624 5.327 0.00 0.00 C +ATOM 189 CG PRO A 12 5.445 -2.101 5.991 0.00 0.00 C +ATOM 190 CD PRO A 12 4.334 -2.698 5.130 0.00 0.00 C +ATOM 191 HA PRO A 12 6.671 -1.826 3.329 0.00 0.00 H +ATOM 192 1HB PRO A 12 6.987 -3.584 5.724 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.555 -1.942 5.483 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.372 -2.442 7.006 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.418 -1.013 5.926 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.059 -3.669 5.495 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.452 -2.058 5.170 0.00 0.00 H +ATOM 198 N SER A 13 6.446 -5.136 3.263 0.00 0.00 N +ATOM 199 CA SER A 13 7.011 -6.363 2.690 0.00 0.00 C +ATOM 200 C SER A 13 7.149 -6.316 1.165 0.00 0.00 C +ATOM 201 O SER A 13 7.983 -7.035 0.623 0.00 0.00 O +ATOM 202 CB SER A 13 6.153 -7.573 3.073 0.00 0.00 C +ATOM 203 OG SER A 13 6.053 -7.692 4.480 0.00 0.00 O +ATOM 204 H SER A 13 5.546 -5.219 3.725 0.00 0.00 H +ATOM 205 HA SER A 13 8.010 -6.507 3.102 0.00 0.00 H +ATOM 206 1HB SER A 13 5.170 -7.453 2.659 0.00 0.00 H +ATOM 207 2HB SER A 13 6.605 -8.481 2.668 0.00 0.00 H +ATOM 208 HG SER A 13 6.911 -7.936 4.835 0.00 0.00 H +ATOM 209 N SER A 14 6.381 -5.460 0.473 0.00 0.00 N +ATOM 210 CA SER A 14 6.506 -5.250 -0.977 0.00 0.00 C +ATOM 211 C SER A 14 7.628 -4.264 -1.351 0.00 0.00 C +ATOM 212 O SER A 14 7.865 -4.012 -2.530 0.00 0.00 O +ATOM 213 CB SER A 14 5.167 -4.770 -1.558 0.00 0.00 C +ATOM 214 OG SER A 14 4.894 -5.465 -2.757 0.00 0.00 O +ATOM 215 H SER A 14 5.734 -4.866 0.986 0.00 0.00 H +ATOM 216 HA SER A 14 6.748 -6.210 -1.440 0.00 0.00 H +ATOM 217 1HB SER A 14 4.383 -4.958 -0.850 0.00 0.00 H +ATOM 218 2HB SER A 14 5.209 -3.700 -1.766 0.00 0.00 H +ATOM 219 HG SER A 14 3.943 -5.622 -2.814 0.00 0.00 H +ATOM 220 N GLY A 15 8.305 -3.650 -0.369 0.00 0.00 N +ATOM 221 CA GLY A 15 9.425 -2.723 -0.566 0.00 0.00 C +ATOM 222 C GLY A 15 9.041 -1.328 -1.080 0.00 0.00 C +ATOM 223 O GLY A 15 9.718 -0.356 -0.750 0.00 0.00 O +ATOM 224 H GLY A 15 8.061 -3.868 0.595 0.00 0.00 H +ATOM 225 1HA GLY A 15 9.946 -2.602 0.385 0.00 0.00 H +ATOM 226 2HA GLY A 15 10.124 -3.163 -1.277 0.00 0.00 H +ATOM 227 N ARG A 16 7.963 -1.202 -1.869 0.00 0.00 N +ATOM 228 CA ARG A 16 7.437 0.089 -2.339 0.00 0.00 C +ATOM 229 C ARG A 16 6.901 0.917 -1.155 0.00 0.00 C +ATOM 230 O ARG A 16 6.143 0.369 -0.352 0.00 0.00 O +ATOM 231 CB ARG A 16 6.345 -0.153 -3.399 0.00 0.00 C +ATOM 232 CG ARG A 16 6.052 1.130 -4.193 0.00 0.00 C +ATOM 233 CD ARG A 16 5.045 0.908 -5.333 0.00 0.00 C +ATOM 234 NE ARG A 16 5.431 1.681 -6.532 0.00 0.00 N +ATOM 235 CZ ARG A 16 5.978 1.218 -7.653 0.00 0.00 C +ATOM 236 NH1 ARG A 16 6.157 -0.064 -7.871 0.00 0.00 N +ATOM 237 NH2 ARG A 16 6.370 2.053 -8.588 0.00 0.00 N +ATOM 238 H ARG A 16 7.514 -2.068 -2.147 0.00 0.00 H +ATOM 239 HA ARG A 16 8.272 0.615 -2.801 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.677 -0.916 -4.076 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.432 -0.513 -2.923 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.653 1.865 -3.521 0.00 0.00 H +ATOM 243 2HG ARG A 16 6.992 1.485 -4.616 0.00 0.00 H +ATOM 244 1HD ARG A 16 5.018 -0.136 -5.581 0.00 0.00 H +ATOM 245 2HD ARG A 16 4.058 1.230 -4.997 0.00 0.00 H +ATOM 246 HE ARG A 16 5.320 2.679 -6.467 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 5.847 -0.713 -7.171 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 6.562 -0.400 -8.725 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 6.273 3.046 -8.463 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 6.787 1.699 -9.428 0.00 0.00 H +ATOM 251 N PRO A 17 7.223 2.224 -1.040 0.00 0.00 N +ATOM 252 CA PRO A 17 6.725 3.069 0.048 0.00 0.00 C +ATOM 253 C PRO A 17 5.198 3.267 -0.012 0.00 0.00 C +ATOM 254 O PRO A 17 4.600 3.082 -1.075 0.00 0.00 O +ATOM 255 CB PRO A 17 7.472 4.402 -0.100 0.00 0.00 C +ATOM 256 CG PRO A 17 7.803 4.461 -1.589 0.00 0.00 C +ATOM 257 CD PRO A 17 8.084 2.999 -1.923 0.00 0.00 C +ATOM 258 HA PRO A 17 6.988 2.611 1.003 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.847 5.226 0.187 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.397 4.366 0.477 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.973 4.836 -2.156 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.662 5.098 -1.791 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.847 2.797 -2.950 0.00 0.00 H +ATOM 264 2HD PRO A 17 9.128 2.763 -1.708 0.00 0.00 H +ATOM 265 N PRO A 18 4.558 3.663 1.109 0.00 0.00 N +ATOM 266 CA PRO A 18 3.118 3.895 1.157 0.00 0.00 C +ATOM 267 C PRO A 18 2.704 5.139 0.350 0.00 0.00 C +ATOM 268 O PRO A 18 3.494 6.075 0.206 0.00 0.00 O +ATOM 269 CB PRO A 18 2.775 4.055 2.641 0.00 0.00 C +ATOM 270 CG PRO A 18 4.071 4.582 3.251 0.00 0.00 C +ATOM 271 CD PRO A 18 5.151 3.896 2.419 0.00 0.00 C +ATOM 272 HA PRO A 18 2.608 3.020 0.760 0.00 0.00 H +ATOM 273 1HB PRO A 18 1.974 4.756 2.776 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.543 3.080 3.070 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.134 5.649 3.159 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.154 4.332 4.308 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.013 4.529 2.331 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.412 2.939 2.872 0.00 0.00 H +ATOM 279 N PRO A 19 1.454 5.184 -0.142 0.00 0.00 N +ATOM 280 CA PRO A 19 0.910 6.335 -0.849 0.00 0.00 C +ATOM 281 C PRO A 19 0.561 7.461 0.136 0.00 0.00 C +ATOM 282 O PRO A 19 -0.109 7.228 1.144 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.325 5.804 -1.578 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.816 4.675 -0.671 0.00 0.00 C +ATOM 285 CD PRO A 19 0.464 4.121 -0.057 0.00 0.00 C +ATOM 286 HA PRO A 19 1.631 6.703 -1.581 0.00 0.00 H +ATOM 287 1HB PRO A 19 -1.071 6.569 -1.676 0.00 0.00 H +ATOM 288 2HB PRO A 19 -0.024 5.388 -2.541 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.472 5.053 0.089 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.335 3.905 -1.236 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.297 3.850 0.968 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.811 3.272 -0.645 0.00 0.00 H +ATOM 293 N SER A 20 1.026 8.673 -0.178 0.00 0.00 N +ATOM 294 CA SER A 20 0.698 9.933 0.494 0.00 0.00 C +ATOM 295 C SER A 20 -0.638 10.528 0.034 0.00 0.00 C +ATOM 296 O SER A 20 -1.052 10.270 -1.120 0.00 0.00 O +ATOM 297 CB SER A 20 1.845 10.928 0.290 0.00 0.00 C +ATOM 298 OG SER A 20 2.324 10.900 -1.046 0.00 0.00 O +ATOM 299 OXT SER A 20 -1.231 11.239 0.875 0.00 0.00 O +ATOM 300 H SER A 20 1.554 8.807 -1.028 0.00 0.00 H +ATOM 301 HA SER A 20 0.586 9.752 1.561 0.00 0.00 H +ATOM 302 1HB SER A 20 1.493 11.917 0.514 0.00 0.00 H +ATOM 303 2HB SER A 20 2.664 10.654 0.959 0.00 0.00 H +ATOM 304 HG SER A 20 2.939 11.625 -1.177 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 37 +ATOM 1 N ASN A 1 -5.798 7.479 0.401 0.00 0.00 N +ATOM 2 CA ASN A 1 -6.588 7.022 -0.767 0.00 0.00 C +ATOM 3 C ASN A 1 -6.199 5.613 -1.207 0.00 0.00 C +ATOM 4 O ASN A 1 -7.021 4.713 -1.096 0.00 0.00 O +ATOM 5 CB ASN A 1 -6.557 8.030 -1.932 0.00 0.00 C +ATOM 6 CG ASN A 1 -7.956 8.586 -2.147 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -8.343 9.541 -1.498 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -8.767 7.973 -2.991 0.00 0.00 N +ATOM 9 1H ASN A 1 -5.816 6.777 1.127 0.00 0.00 H +ATOM 10 2H ASN A 1 -4.838 7.655 0.131 0.00 0.00 H +ATOM 11 3H ASN A 1 -6.193 8.335 0.767 0.00 0.00 H +ATOM 12 HA ASN A 1 -7.627 6.938 -0.443 0.00 0.00 H +ATOM 13 1HB ASN A 1 -5.884 8.832 -1.696 0.00 0.00 H +ATOM 14 2HB ASN A 1 -6.214 7.562 -2.856 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -8.509 7.171 -3.541 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -9.676 8.400 -3.071 0.00 0.00 H +ATOM 17 N LEU A 2 -4.963 5.401 -1.676 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.527 4.127 -2.262 0.00 0.00 C +ATOM 19 C LEU A 2 -4.002 3.108 -1.223 0.00 0.00 C +ATOM 20 O LEU A 2 -3.490 2.051 -1.588 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.515 4.448 -3.386 0.00 0.00 C +ATOM 22 CG LEU A 2 -3.518 3.386 -4.508 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -3.924 3.985 -5.857 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -2.165 2.687 -4.652 0.00 0.00 C +ATOM 25 H LEU A 2 -4.310 6.167 -1.771 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.403 3.668 -2.726 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.766 5.400 -3.813 0.00 0.00 H +ATOM 28 2HB LEU A 2 -2.516 4.554 -2.964 0.00 0.00 H +ATOM 29 HG LEU A 2 -4.262 2.639 -4.267 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -4.932 4.396 -5.784 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -3.228 4.767 -6.155 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -3.936 3.199 -6.614 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -1.412 3.394 -5.001 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -1.857 2.272 -3.692 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -2.253 1.872 -5.370 0.00 0.00 H +ATOM 36 N TYR A 3 -4.143 3.405 0.077 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.594 2.622 1.192 0.00 0.00 C +ATOM 38 C TYR A 3 -4.041 1.158 1.165 0.00 0.00 C +ATOM 39 O TYR A 3 -3.239 0.261 1.408 0.00 0.00 O +ATOM 40 CB TYR A 3 -3.976 3.276 2.532 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.857 3.224 3.553 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -2.132 4.392 3.837 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.508 2.017 4.182 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -1.039 4.360 4.722 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.412 1.972 5.068 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.662 3.140 5.323 0.00 0.00 C +ATOM 47 OH TYR A 3 0.439 3.086 6.118 0.00 0.00 O +ATOM 48 H TYR A 3 -4.628 4.258 0.296 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.507 2.635 1.105 0.00 0.00 H +ATOM 50 1HB TYR A 3 -4.228 4.303 2.352 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.863 2.793 2.949 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -2.417 5.309 3.354 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.069 1.122 3.968 0.00 0.00 H +ATOM 54 HE1 TYR A 3 -0.485 5.260 4.942 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.123 1.050 5.550 0.00 0.00 H +ATOM 56 HH TYR A 3 0.954 3.895 6.046 0.00 0.00 H +ATOM 57 N ILE A 4 -5.313 0.913 0.819 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.875 -0.433 0.687 0.00 0.00 C +ATOM 59 C ILE A 4 -5.150 -1.213 -0.419 0.00 0.00 C +ATOM 60 O ILE A 4 -4.782 -2.367 -0.218 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.404 -0.376 0.441 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.133 0.538 1.461 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.996 -1.794 0.489 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.579 1.867 0.834 0.00 0.00 C +ATOM 65 H ILE A 4 -5.909 1.712 0.664 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.703 -0.963 1.625 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.582 0.014 -0.564 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -8.999 0.022 1.830 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.484 0.744 2.314 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.610 -2.395 -0.333 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.734 -2.278 1.431 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -9.082 -1.752 0.406 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.781 2.293 0.225 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.456 1.698 0.209 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -8.839 2.575 1.623 0.00 0.00 H +ATOM 76 N GLN A 5 -4.916 -0.587 -1.582 0.00 0.00 N +ATOM 77 CA GLN A 5 -4.177 -1.207 -2.684 0.00 0.00 C +ATOM 78 C GLN A 5 -2.695 -1.416 -2.351 0.00 0.00 C +ATOM 79 O GLN A 5 -2.131 -2.431 -2.746 0.00 0.00 O +ATOM 80 CB GLN A 5 -4.323 -0.379 -3.966 0.00 0.00 C +ATOM 81 CG GLN A 5 -5.742 -0.393 -4.567 0.00 0.00 C +ATOM 82 CD GLN A 5 -6.425 0.974 -4.548 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -6.408 1.714 -5.514 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -7.071 1.361 -3.464 0.00 0.00 N +ATOM 85 H GLN A 5 -5.081 0.408 -1.625 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.585 -2.193 -2.872 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.062 0.637 -3.742 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.636 -0.777 -4.715 0.00 0.00 H +ATOM 89 1HG GLN A 5 -5.677 -0.726 -5.585 0.00 0.00 H +ATOM 90 2HG GLN A 5 -6.369 -1.116 -4.046 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -7.192 0.797 -2.646 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -7.525 2.252 -3.586 0.00 0.00 H +ATOM 93 N TRP A 6 -2.077 -0.504 -1.595 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.720 -0.701 -1.084 0.00 0.00 C +ATOM 95 C TRP A 6 -0.636 -1.874 -0.089 0.00 0.00 C +ATOM 96 O TRP A 6 0.249 -2.721 -0.206 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.212 0.612 -0.482 0.00 0.00 C +ATOM 98 CG TRP A 6 1.182 0.533 0.054 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.314 0.521 -0.685 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.608 0.404 1.443 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.408 0.380 0.147 0.00 0.00 N +ATOM 102 CE2 TRP A 6 3.031 0.317 1.470 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.937 0.364 2.685 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.755 0.214 2.665 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.654 0.247 3.892 0.00 0.00 C +ATOM 106 CH2 TRP A 6 3.057 0.179 3.883 0.00 0.00 C +ATOM 107 H TRP A 6 -2.581 0.349 -1.361 0.00 0.00 H +ATOM 108 HA TRP A 6 -0.070 -0.958 -1.922 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.239 1.366 -1.245 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.876 0.919 0.324 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.354 0.591 -1.764 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.380 0.346 -0.171 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.140 0.441 2.699 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.832 0.162 2.632 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 1.123 0.229 4.833 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.599 0.110 4.815 0.00 0.00 H +ATOM 117 N LEU A 7 -1.578 -1.972 0.862 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.635 -3.091 1.807 0.00 0.00 C +ATOM 119 C LEU A 7 -1.938 -4.442 1.140 0.00 0.00 C +ATOM 120 O LEU A 7 -1.409 -5.445 1.613 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.649 -2.806 2.929 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.162 -1.784 3.974 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.325 -1.421 4.903 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.020 -2.318 4.848 0.00 0.00 C +ATOM 125 H LEU A 7 -2.263 -1.224 0.945 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.647 -3.201 2.250 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.548 -2.428 2.482 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.870 -3.739 3.450 0.00 0.00 H +ATOM 129 HG LEU A 7 -1.826 -0.882 3.469 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.144 -0.999 4.320 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.677 -2.310 5.426 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -2.996 -0.686 5.638 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.350 -3.197 5.402 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.162 -2.584 4.235 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -0.705 -1.549 5.553 0.00 0.00 H +ATOM 136 N LYS A 8 -2.727 -4.482 0.050 0.00 0.00 N +ATOM 137 CA LYS A 8 -3.029 -5.712 -0.710 0.00 0.00 C +ATOM 138 C LYS A 8 -1.781 -6.486 -1.146 0.00 0.00 C +ATOM 139 O LYS A 8 -1.824 -7.713 -1.157 0.00 0.00 O +ATOM 140 CB LYS A 8 -3.877 -5.403 -1.959 0.00 0.00 C +ATOM 141 CG LYS A 8 -5.382 -5.303 -1.680 0.00 0.00 C +ATOM 142 CD LYS A 8 -6.121 -4.820 -2.936 0.00 0.00 C +ATOM 143 CE LYS A 8 -7.604 -4.569 -2.640 0.00 0.00 C +ATOM 144 NZ LYS A 8 -8.094 -3.337 -3.303 0.00 0.00 N +ATOM 145 H LYS A 8 -3.183 -3.613 -0.220 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.587 -6.394 -0.066 0.00 0.00 H +ATOM 147 1HB LYS A 8 -3.547 -4.468 -2.369 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.735 -6.199 -2.691 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.755 -6.268 -1.398 0.00 0.00 H +ATOM 150 2HG LYS A 8 -5.561 -4.609 -0.862 0.00 0.00 H +ATOM 151 1HD LYS A 8 -5.672 -3.907 -3.278 0.00 0.00 H +ATOM 152 2HD LYS A 8 -6.030 -5.569 -3.726 0.00 0.00 H +ATOM 153 1HE LYS A 8 -8.176 -5.405 -2.994 0.00 0.00 H +ATOM 154 2HE LYS A 8 -7.739 -4.483 -1.558 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -7.671 -2.528 -2.870 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -7.852 -3.348 -4.286 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -9.100 -3.265 -3.217 0.00 0.00 H +ATOM 158 N ASP A 9 -0.706 -5.789 -1.524 0.00 0.00 N +ATOM 159 CA ASP A 9 0.553 -6.406 -1.949 0.00 0.00 C +ATOM 160 C ASP A 9 1.294 -7.047 -0.758 0.00 0.00 C +ATOM 161 O ASP A 9 1.606 -8.237 -0.786 0.00 0.00 O +ATOM 162 CB ASP A 9 1.394 -5.344 -2.675 0.00 0.00 C +ATOM 163 CG ASP A 9 2.486 -5.969 -3.549 0.00 0.00 C +ATOM 164 OD1 ASP A 9 2.263 -6.015 -4.778 0.00 0.00 O +ATOM 165 OD2 ASP A 9 3.523 -6.378 -2.986 0.00 0.00 O +ATOM 166 H ASP A 9 -0.768 -4.780 -1.507 0.00 0.00 H +ATOM 167 HA ASP A 9 0.326 -7.201 -2.662 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.747 -4.757 -3.298 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.836 -4.661 -1.952 0.00 0.00 H +ATOM 170 N GLY A 10 1.509 -6.275 0.317 0.00 0.00 N +ATOM 171 CA GLY A 10 2.156 -6.749 1.545 0.00 0.00 C +ATOM 172 C GLY A 10 2.683 -5.650 2.474 0.00 0.00 C +ATOM 173 O GLY A 10 3.675 -5.864 3.179 0.00 0.00 O +ATOM 174 H GLY A 10 1.256 -5.305 0.206 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.435 -7.344 2.107 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.991 -7.399 1.279 0.00 0.00 H +ATOM 177 N GLY A 11 2.059 -4.463 2.477 0.00 0.00 N +ATOM 178 CA GLY A 11 2.499 -3.312 3.269 0.00 0.00 C +ATOM 179 C GLY A 11 3.991 -2.994 3.056 0.00 0.00 C +ATOM 180 O GLY A 11 4.434 -2.979 1.903 0.00 0.00 O +ATOM 181 H GLY A 11 1.253 -4.352 1.879 0.00 0.00 H +ATOM 182 1HA GLY A 11 1.923 -2.437 2.974 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.296 -3.527 4.316 0.00 0.00 H +ATOM 184 N PRO A 12 4.793 -2.762 4.118 0.00 0.00 N +ATOM 185 CA PRO A 12 6.229 -2.487 3.995 0.00 0.00 C +ATOM 186 C PRO A 12 7.028 -3.585 3.274 0.00 0.00 C +ATOM 187 O PRO A 12 8.076 -3.294 2.700 0.00 0.00 O +ATOM 188 CB PRO A 12 6.752 -2.306 5.426 0.00 0.00 C +ATOM 189 CG PRO A 12 5.507 -2.017 6.260 0.00 0.00 C +ATOM 190 CD PRO A 12 4.401 -2.765 5.520 0.00 0.00 C +ATOM 191 HA PRO A 12 6.358 -1.552 3.450 0.00 0.00 H +ATOM 192 1HB PRO A 12 7.237 -3.200 5.768 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.469 -1.487 5.487 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.620 -2.390 7.260 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.297 -0.947 6.247 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.322 -3.771 5.884 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.446 -2.266 5.679 0.00 0.00 H +ATOM 198 N SER A 13 6.542 -4.835 3.272 0.00 0.00 N +ATOM 199 CA SER A 13 7.225 -5.960 2.613 0.00 0.00 C +ATOM 200 C SER A 13 7.090 -5.923 1.084 0.00 0.00 C +ATOM 201 O SER A 13 7.812 -6.639 0.397 0.00 0.00 O +ATOM 202 CB SER A 13 6.715 -7.304 3.143 0.00 0.00 C +ATOM 203 OG SER A 13 6.868 -7.384 4.548 0.00 0.00 O +ATOM 204 H SER A 13 5.615 -5.000 3.652 0.00 0.00 H +ATOM 205 HA SER A 13 8.289 -5.899 2.846 0.00 0.00 H +ATOM 206 1HB SER A 13 5.676 -7.407 2.896 0.00 0.00 H +ATOM 207 2HB SER A 13 7.295 -8.107 2.686 0.00 0.00 H +ATOM 208 HG SER A 13 6.175 -6.863 4.961 0.00 0.00 H +ATOM 209 N SER A 14 6.215 -5.060 0.547 0.00 0.00 N +ATOM 210 CA SER A 14 5.985 -4.853 -0.893 0.00 0.00 C +ATOM 211 C SER A 14 7.162 -4.169 -1.609 0.00 0.00 C +ATOM 212 O SER A 14 7.144 -4.019 -2.829 0.00 0.00 O +ATOM 213 CB SER A 14 4.753 -3.963 -1.131 0.00 0.00 C +ATOM 214 OG SER A 14 3.717 -4.170 -0.195 0.00 0.00 O +ATOM 215 H SER A 14 5.645 -4.521 1.187 0.00 0.00 H +ATOM 216 HA SER A 14 5.802 -5.822 -1.361 0.00 0.00 H +ATOM 217 1HB SER A 14 5.060 -2.936 -1.075 0.00 0.00 H +ATOM 218 2HB SER A 14 4.378 -4.145 -2.137 0.00 0.00 H +ATOM 219 HG SER A 14 3.940 -3.652 0.618 0.00 0.00 H +ATOM 220 N GLY A 15 8.149 -3.648 -0.867 0.00 0.00 N +ATOM 221 CA GLY A 15 9.308 -2.922 -1.397 0.00 0.00 C +ATOM 222 C GLY A 15 9.025 -1.456 -1.756 0.00 0.00 C +ATOM 223 O GLY A 15 9.889 -0.604 -1.556 0.00 0.00 O +ATOM 224 H GLY A 15 8.079 -3.767 0.134 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.105 -2.947 -0.656 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.666 -3.429 -2.292 0.00 0.00 H +ATOM 227 N ARG A 16 7.825 -1.141 -2.266 0.00 0.00 N +ATOM 228 CA ARG A 16 7.373 0.232 -2.551 0.00 0.00 C +ATOM 229 C ARG A 16 6.899 0.948 -1.262 0.00 0.00 C +ATOM 230 O ARG A 16 6.146 0.343 -0.492 0.00 0.00 O +ATOM 231 CB ARG A 16 6.251 0.175 -3.606 0.00 0.00 C +ATOM 232 CG ARG A 16 5.730 1.567 -4.005 0.00 0.00 C +ATOM 233 CD ARG A 16 4.469 1.519 -4.875 0.00 0.00 C +ATOM 234 NE ARG A 16 4.763 1.758 -6.300 0.00 0.00 N +ATOM 235 CZ ARG A 16 3.916 2.227 -7.208 0.00 0.00 C +ATOM 236 NH1 ARG A 16 2.658 2.472 -6.918 0.00 0.00 N +ATOM 237 NH2 ARG A 16 4.320 2.468 -8.433 0.00 0.00 N +ATOM 238 H ARG A 16 7.201 -1.921 -2.440 0.00 0.00 H +ATOM 239 HA ARG A 16 8.223 0.770 -2.970 0.00 0.00 H +ATOM 240 1HB ARG A 16 6.631 -0.312 -4.483 0.00 0.00 H +ATOM 241 2HB ARG A 16 5.424 -0.414 -3.204 0.00 0.00 H +ATOM 242 1HG ARG A 16 5.505 2.115 -3.110 0.00 0.00 H +ATOM 243 2HG ARG A 16 6.516 2.126 -4.513 0.00 0.00 H +ATOM 244 1HD ARG A 16 4.016 0.551 -4.774 0.00 0.00 H +ATOM 245 2HD ARG A 16 3.800 2.303 -4.511 0.00 0.00 H +ATOM 246 HE ARG A 16 5.706 1.581 -6.603 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 2.347 2.274 -5.983 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 2.019 2.829 -7.604 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 5.274 2.298 -8.697 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 3.671 2.823 -9.112 0.00 0.00 H +ATOM 251 N PRO A 17 7.238 2.239 -1.049 0.00 0.00 N +ATOM 252 CA PRO A 17 6.752 3.031 0.091 0.00 0.00 C +ATOM 253 C PRO A 17 5.220 3.248 0.078 0.00 0.00 C +ATOM 254 O PRO A 17 4.591 3.120 -0.974 0.00 0.00 O +ATOM 255 CB PRO A 17 7.502 4.368 0.005 0.00 0.00 C +ATOM 256 CG PRO A 17 7.850 4.499 -1.475 0.00 0.00 C +ATOM 257 CD PRO A 17 8.119 3.053 -1.878 0.00 0.00 C +ATOM 258 HA PRO A 17 7.029 2.523 1.014 0.00 0.00 H +ATOM 259 1HB PRO A 17 6.875 5.179 0.323 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.421 4.310 0.590 0.00 0.00 H +ATOM 261 1HG PRO A 17 7.030 4.911 -2.031 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.722 5.135 -1.635 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.895 2.907 -2.917 0.00 0.00 H +ATOM 264 2HD PRO A 17 9.157 2.796 -1.662 0.00 0.00 H +ATOM 265 N PRO A 18 4.609 3.598 1.230 0.00 0.00 N +ATOM 266 CA PRO A 18 3.169 3.836 1.328 0.00 0.00 C +ATOM 267 C PRO A 18 2.742 5.156 0.656 0.00 0.00 C +ATOM 268 O PRO A 18 3.546 6.084 0.554 0.00 0.00 O +ATOM 269 CB PRO A 18 2.862 3.850 2.829 0.00 0.00 C +ATOM 270 CG PRO A 18 4.166 4.332 3.459 0.00 0.00 C +ATOM 271 CD PRO A 18 5.241 3.765 2.532 0.00 0.00 C +ATOM 272 HA PRO A 18 2.644 3.006 0.861 0.00 0.00 H +ATOM 273 1HB PRO A 18 2.058 4.525 3.049 0.00 0.00 H +ATOM 274 2HB PRO A 18 2.652 2.837 3.167 0.00 0.00 H +ATOM 275 1HG PRO A 18 4.207 5.404 3.483 0.00 0.00 H +ATOM 276 2HG PRO A 18 4.282 3.964 4.478 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.067 4.446 2.460 0.00 0.00 H +ATOM 278 2HD PRO A 18 5.572 2.793 2.901 0.00 0.00 H +ATOM 279 N PRO A 19 1.469 5.271 0.226 0.00 0.00 N +ATOM 280 CA PRO A 19 0.934 6.477 -0.411 0.00 0.00 C +ATOM 281 C PRO A 19 0.511 7.576 0.577 0.00 0.00 C +ATOM 282 O PRO A 19 0.337 8.718 0.154 0.00 0.00 O +ATOM 283 CB PRO A 19 -0.292 5.993 -1.191 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.802 4.823 -0.346 0.00 0.00 C +ATOM 285 CD PRO A 19 0.482 4.200 0.195 0.00 0.00 C +ATOM 286 HA PRO A 19 1.665 6.898 -1.103 0.00 0.00 H +ATOM 287 1HB PRO A 19 -1.032 6.767 -1.264 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.019 5.632 -2.172 0.00 0.00 H +ATOM 289 1HG PRO A 19 -1.428 5.170 0.453 0.00 0.00 H +ATOM 290 2HG PRO A 19 -1.362 4.109 -0.947 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.321 3.813 1.183 0.00 0.00 H +ATOM 292 2HD PRO A 19 0.825 3.424 -0.490 0.00 0.00 H +ATOM 293 N SER A 20 0.305 7.237 1.858 0.00 0.00 N +ATOM 294 CA SER A 20 -0.121 8.153 2.922 0.00 0.00 C +ATOM 295 C SER A 20 0.633 7.935 4.225 0.00 0.00 C +ATOM 296 O SER A 20 1.271 6.865 4.365 0.00 0.00 O +ATOM 297 CB SER A 20 -1.606 7.996 3.229 0.00 0.00 C +ATOM 298 OG SER A 20 -1.979 9.152 3.934 0.00 0.00 O +ATOM 299 OXT SER A 20 0.418 8.818 5.086 0.00 0.00 O +ATOM 300 H SER A 20 0.556 6.306 2.160 0.00 0.00 H +ATOM 301 HA SER A 20 0.065 9.179 2.607 0.00 0.00 H +ATOM 302 1HB SER A 20 -2.169 7.916 2.319 0.00 0.00 H +ATOM 303 2HB SER A 20 -1.742 7.145 3.893 0.00 0.00 H +ATOM 304 HG SER A 20 -1.222 9.307 4.547 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MODEL 38 +ATOM 1 N ASN A 1 -6.430 7.268 -0.166 0.00 0.00 N +ATOM 2 CA ASN A 1 -7.338 6.541 -1.083 0.00 0.00 C +ATOM 3 C ASN A 1 -6.741 5.186 -1.487 0.00 0.00 C +ATOM 4 O ASN A 1 -7.302 4.173 -1.103 0.00 0.00 O +ATOM 5 CB ASN A 1 -7.816 7.420 -2.263 0.00 0.00 C +ATOM 6 CG ASN A 1 -6.722 7.736 -3.278 0.00 0.00 C +ATOM 7 OD1 ASN A 1 -6.455 6.960 -4.175 0.00 0.00 O +ATOM 8 ND2 ASN A 1 -5.989 8.824 -3.136 0.00 0.00 N +ATOM 9 1H ASN A 1 -6.139 6.658 0.586 0.00 0.00 H +ATOM 10 2H ASN A 1 -5.611 7.592 -0.664 0.00 0.00 H +ATOM 11 3H ASN A 1 -6.908 8.064 0.234 0.00 0.00 H +ATOM 12 HA ASN A 1 -8.233 6.285 -0.514 0.00 0.00 H +ATOM 13 1HB ASN A 1 -8.609 6.904 -2.770 0.00 0.00 H +ATOM 14 2HB ASN A 1 -8.228 8.355 -1.876 0.00 0.00 H +ATOM 15 1HD2 ASN A 1 -6.187 9.584 -2.506 0.00 0.00 H +ATOM 16 2HD2 ASN A 1 -5.321 8.935 -3.885 0.00 0.00 H +ATOM 17 N LEU A 2 -5.581 5.139 -2.154 0.00 0.00 N +ATOM 18 CA LEU A 2 -4.935 3.924 -2.679 0.00 0.00 C +ATOM 19 C LEU A 2 -4.238 3.028 -1.631 0.00 0.00 C +ATOM 20 O LEU A 2 -3.619 2.024 -1.985 0.00 0.00 O +ATOM 21 CB LEU A 2 -3.974 4.371 -3.806 0.00 0.00 C +ATOM 22 CG LEU A 2 -4.642 4.256 -5.191 0.00 0.00 C +ATOM 23 CD1 LEU A 2 -3.992 5.215 -6.190 0.00 0.00 C +ATOM 24 CD2 LEU A 2 -4.527 2.822 -5.718 0.00 0.00 C +ATOM 25 H LEU A 2 -5.206 6.000 -2.526 0.00 0.00 H +ATOM 26 HA LEU A 2 -5.713 3.296 -3.117 0.00 0.00 H +ATOM 27 1HB LEU A 2 -3.690 5.392 -3.639 0.00 0.00 H +ATOM 28 2HB LEU A 2 -3.065 3.769 -3.800 0.00 0.00 H +ATOM 29 HG LEU A 2 -5.698 4.515 -5.115 0.00 0.00 H +ATOM 30 1HD1 LEU A 2 -4.204 6.242 -5.892 0.00 0.00 H +ATOM 31 2HD1 LEU A 2 -2.915 5.058 -6.224 0.00 0.00 H +ATOM 32 3HD1 LEU A 2 -4.414 5.054 -7.182 0.00 0.00 H +ATOM 33 1HD2 LEU A 2 -3.478 2.549 -5.839 0.00 0.00 H +ATOM 34 2HD2 LEU A 2 -4.998 2.131 -5.020 0.00 0.00 H +ATOM 35 3HD2 LEU A 2 -5.031 2.745 -6.681 0.00 0.00 H +ATOM 36 N TYR A 3 -4.360 3.359 -0.340 0.00 0.00 N +ATOM 37 CA TYR A 3 -3.724 2.648 0.772 0.00 0.00 C +ATOM 38 C TYR A 3 -4.137 1.169 0.856 0.00 0.00 C +ATOM 39 O TYR A 3 -3.317 0.329 1.227 0.00 0.00 O +ATOM 40 CB TYR A 3 -4.029 3.379 2.090 0.00 0.00 C +ATOM 41 CG TYR A 3 -2.887 3.312 3.082 0.00 0.00 C +ATOM 42 CD1 TYR A 3 -1.861 4.274 3.013 0.00 0.00 C +ATOM 43 CD2 TYR A 3 -2.830 2.295 4.054 0.00 0.00 C +ATOM 44 CE1 TYR A 3 -0.765 4.215 3.892 0.00 0.00 C +ATOM 45 CE2 TYR A 3 -1.745 2.242 4.951 0.00 0.00 C +ATOM 46 CZ TYR A 3 -0.706 3.197 4.866 0.00 0.00 C +ATOM 47 OH TYR A 3 0.351 3.124 5.717 0.00 0.00 O +ATOM 48 H TYR A 3 -4.937 4.156 -0.129 0.00 0.00 H +ATOM 49 HA TYR A 3 -2.646 2.676 0.609 0.00 0.00 H +ATOM 50 1HB TYR A 3 -4.231 4.410 1.870 0.00 0.00 H +ATOM 51 2HB TYR A 3 -4.934 2.967 2.541 0.00 0.00 H +ATOM 52 HD1 TYR A 3 -1.912 5.069 2.285 0.00 0.00 H +ATOM 53 HD2 TYR A 3 -3.617 1.558 4.111 0.00 0.00 H +ATOM 54 HE1 TYR A 3 0.013 4.960 3.818 0.00 0.00 H +ATOM 55 HE2 TYR A 3 -1.685 1.473 5.706 0.00 0.00 H +ATOM 56 HH TYR A 3 1.074 3.686 5.430 0.00 0.00 H +ATOM 57 N ILE A 4 -5.379 0.841 0.456 0.00 0.00 N +ATOM 58 CA ILE A 4 -5.867 -0.543 0.382 0.00 0.00 C +ATOM 59 C ILE A 4 -4.972 -1.370 -0.545 0.00 0.00 C +ATOM 60 O ILE A 4 -4.513 -2.431 -0.139 0.00 0.00 O +ATOM 61 CB ILE A 4 -7.351 -0.631 -0.056 0.00 0.00 C +ATOM 62 CG1 ILE A 4 -8.267 0.276 0.803 0.00 0.00 C +ATOM 63 CG2 ILE A 4 -7.848 -2.085 0.043 0.00 0.00 C +ATOM 64 CD1 ILE A 4 -8.626 1.595 0.106 0.00 0.00 C +ATOM 65 H ILE A 4 -5.992 1.589 0.165 0.00 0.00 H +ATOM 66 HA ILE A 4 -5.785 -0.978 1.379 0.00 0.00 H +ATOM 67 HB ILE A 4 -7.431 -0.341 -1.106 0.00 0.00 H +ATOM 68 1HG1 ILE A 4 -9.174 -0.257 1.016 0.00 0.00 H +ATOM 69 2HG1 ILE A 4 -7.782 0.492 1.756 0.00 0.00 H +ATOM 70 1HG2 ILE A 4 -7.271 -2.734 -0.616 0.00 0.00 H +ATOM 71 2HG2 ILE A 4 -7.761 -2.445 1.069 0.00 0.00 H +ATOM 72 3HG2 ILE A 4 -8.892 -2.140 -0.270 0.00 0.00 H +ATOM 73 1HD1 ILE A 4 -7.974 1.772 -0.749 0.00 0.00 H +ATOM 74 2HD1 ILE A 4 -9.658 1.551 -0.248 0.00 0.00 H +ATOM 75 3HD1 ILE A 4 -8.528 2.422 0.809 0.00 0.00 H +ATOM 76 N GLN A 5 -4.692 -0.874 -1.757 0.00 0.00 N +ATOM 77 CA GLN A 5 -3.867 -1.563 -2.751 0.00 0.00 C +ATOM 78 C GLN A 5 -2.445 -1.809 -2.222 0.00 0.00 C +ATOM 79 O GLN A 5 -1.929 -2.921 -2.330 0.00 0.00 O +ATOM 80 CB GLN A 5 -3.847 -0.743 -4.058 0.00 0.00 C +ATOM 81 CG GLN A 5 -3.727 -1.623 -5.311 0.00 0.00 C +ATOM 82 CD GLN A 5 -5.084 -2.186 -5.734 0.00 0.00 C +ATOM 83 OE1 GLN A 5 -5.698 -2.984 -5.042 0.00 0.00 O +ATOM 84 NE2 GLN A 5 -5.615 -1.776 -6.871 0.00 0.00 N +ATOM 85 H GLN A 5 -5.036 0.048 -1.986 0.00 0.00 H +ATOM 86 HA GLN A 5 -4.323 -2.535 -2.945 0.00 0.00 H +ATOM 87 1HB GLN A 5 -4.757 -0.178 -4.122 0.00 0.00 H +ATOM 88 2HB GLN A 5 -3.011 -0.043 -4.034 0.00 0.00 H +ATOM 89 1HG GLN A 5 -3.329 -1.033 -6.114 0.00 0.00 H +ATOM 90 2HG GLN A 5 -3.035 -2.447 -5.128 0.00 0.00 H +ATOM 91 1HE2 GLN A 5 -5.153 -1.128 -7.485 0.00 0.00 H +ATOM 92 2HE2 GLN A 5 -6.510 -2.185 -7.079 0.00 0.00 H +ATOM 93 N TRP A 6 -1.839 -0.788 -1.599 0.00 0.00 N +ATOM 94 CA TRP A 6 -0.525 -0.892 -0.956 0.00 0.00 C +ATOM 95 C TRP A 6 -0.505 -1.946 0.161 0.00 0.00 C +ATOM 96 O TRP A 6 0.383 -2.798 0.180 0.00 0.00 O +ATOM 97 CB TRP A 6 -0.095 0.486 -0.442 0.00 0.00 C +ATOM 98 CG TRP A 6 1.244 0.517 0.231 0.00 0.00 C +ATOM 99 CD1 TRP A 6 2.442 0.440 -0.391 0.00 0.00 C +ATOM 100 CD2 TRP A 6 1.543 0.573 1.661 0.00 0.00 C +ATOM 101 NE1 TRP A 6 3.455 0.482 0.546 0.00 0.00 N +ATOM 102 CE2 TRP A 6 2.959 0.563 1.826 0.00 0.00 C +ATOM 103 CE3 TRP A 6 0.765 0.602 2.836 0.00 0.00 C +ATOM 104 CZ2 TRP A 6 3.578 0.610 3.082 0.00 0.00 C +ATOM 105 CZ3 TRP A 6 1.375 0.609 4.105 0.00 0.00 C +ATOM 106 CH2 TRP A 6 2.774 0.632 4.232 0.00 0.00 C +ATOM 107 H TRP A 6 -2.350 0.086 -1.539 0.00 0.00 H +ATOM 108 HA TRP A 6 0.198 -1.218 -1.705 0.00 0.00 H +ATOM 109 1HB TRP A 6 -0.064 1.159 -1.277 0.00 0.00 H +ATOM 110 2HB TRP A 6 -0.841 0.856 0.262 0.00 0.00 H +ATOM 111 HD1 TRP A 6 2.583 0.342 -1.457 0.00 0.00 H +ATOM 112 HE1 TRP A 6 4.453 0.438 0.329 0.00 0.00 H +ATOM 113 HE3 TRP A 6 -0.312 0.606 2.755 0.00 0.00 H +ATOM 114 HZ2 TRP A 6 4.655 0.607 3.156 0.00 0.00 H +ATOM 115 HZ3 TRP A 6 0.762 0.609 4.996 0.00 0.00 H +ATOM 116 HH2 TRP A 6 3.223 0.656 5.215 0.00 0.00 H +ATOM 117 N LEU A 7 -1.495 -1.933 1.067 0.00 0.00 N +ATOM 118 CA LEU A 7 -1.631 -2.979 2.085 0.00 0.00 C +ATOM 119 C LEU A 7 -1.880 -4.365 1.470 0.00 0.00 C +ATOM 120 O LEU A 7 -1.286 -5.334 1.938 0.00 0.00 O +ATOM 121 CB LEU A 7 -2.736 -2.618 3.092 0.00 0.00 C +ATOM 122 CG LEU A 7 -2.373 -1.484 4.072 0.00 0.00 C +ATOM 123 CD1 LEU A 7 -3.572 -1.205 4.981 0.00 0.00 C +ATOM 124 CD2 LEU A 7 -1.173 -1.831 4.963 0.00 0.00 C +ATOM 125 H LEU A 7 -2.195 -1.196 1.019 0.00 0.00 H +ATOM 126 HA LEU A 7 -0.684 -3.061 2.616 0.00 0.00 H +ATOM 127 1HB LEU A 7 -3.605 -2.317 2.540 0.00 0.00 H +ATOM 128 2HB LEU A 7 -2.968 -3.507 3.680 0.00 0.00 H +ATOM 129 HG LEU A 7 -2.145 -0.578 3.513 0.00 0.00 H +ATOM 130 1HD1 LEU A 7 -4.432 -0.914 4.377 0.00 0.00 H +ATOM 131 2HD1 LEU A 7 -3.821 -2.097 5.558 0.00 0.00 H +ATOM 132 3HD1 LEU A 7 -3.338 -0.395 5.671 0.00 0.00 H +ATOM 133 1HD2 LEU A 7 -1.337 -2.790 5.456 0.00 0.00 H +ATOM 134 2HD2 LEU A 7 -0.263 -1.882 4.367 0.00 0.00 H +ATOM 135 3HD2 LEU A 7 -1.035 -1.059 5.719 0.00 0.00 H +ATOM 136 N LYS A 8 -2.706 -4.471 0.416 0.00 0.00 N +ATOM 137 CA LYS A 8 -3.040 -5.736 -0.258 0.00 0.00 C +ATOM 138 C LYS A 8 -1.805 -6.466 -0.789 0.00 0.00 C +ATOM 139 O LYS A 8 -1.742 -7.687 -0.688 0.00 0.00 O +ATOM 140 CB LYS A 8 -4.034 -5.485 -1.410 0.00 0.00 C +ATOM 141 CG LYS A 8 -4.931 -6.689 -1.757 0.00 0.00 C +ATOM 142 CD LYS A 8 -6.238 -6.726 -0.944 0.00 0.00 C +ATOM 143 CE LYS A 8 -6.111 -7.395 0.434 0.00 0.00 C +ATOM 144 NZ LYS A 8 -6.596 -8.795 0.413 0.00 0.00 N +ATOM 145 H LYS A 8 -3.180 -3.623 0.110 0.00 0.00 H +ATOM 146 HA LYS A 8 -3.483 -6.388 0.485 0.00 0.00 H +ATOM 147 1HB LYS A 8 -4.667 -4.665 -1.133 0.00 0.00 H +ATOM 148 2HB LYS A 8 -3.469 -5.209 -2.302 0.00 0.00 H +ATOM 149 1HG LYS A 8 -5.179 -6.640 -2.800 0.00 0.00 H +ATOM 150 2HG LYS A 8 -4.383 -7.626 -1.648 0.00 0.00 H +ATOM 151 1HD LYS A 8 -6.571 -5.716 -0.797 0.00 0.00 H +ATOM 152 2HD LYS A 8 -6.998 -7.246 -1.531 0.00 0.00 H +ATOM 153 1HE LYS A 8 -5.079 -7.389 0.729 0.00 0.00 H +ATOM 154 2HE LYS A 8 -6.699 -6.816 1.151 0.00 0.00 H +ATOM 155 1HZ LYS A 8 -7.551 -8.825 0.081 0.00 0.00 H +ATOM 156 2HZ LYS A 8 -6.018 -9.355 -0.202 0.00 0.00 H +ATOM 157 3HZ LYS A 8 -6.565 -9.193 1.343 0.00 0.00 H +ATOM 158 N ASP A 9 -0.838 -5.715 -1.323 0.00 0.00 N +ATOM 159 CA ASP A 9 0.450 -6.224 -1.807 0.00 0.00 C +ATOM 160 C ASP A 9 1.375 -6.712 -0.666 0.00 0.00 C +ATOM 161 O ASP A 9 2.268 -7.521 -0.902 0.00 0.00 O +ATOM 162 CB ASP A 9 1.122 -5.114 -2.638 0.00 0.00 C +ATOM 163 CG ASP A 9 1.749 -5.645 -3.931 0.00 0.00 C +ATOM 164 OD1 ASP A 9 2.908 -6.107 -3.879 0.00 0.00 O +ATOM 165 OD2 ASP A 9 1.053 -5.563 -4.967 0.00 0.00 O +ATOM 166 H ASP A 9 -1.027 -4.724 -1.433 0.00 0.00 H +ATOM 167 HA ASP A 9 0.258 -7.078 -2.459 0.00 0.00 H +ATOM 168 1HB ASP A 9 0.383 -4.379 -2.891 0.00 0.00 H +ATOM 169 2HB ASP A 9 1.874 -4.603 -2.038 0.00 0.00 H +ATOM 170 N GLY A 10 1.131 -6.267 0.578 0.00 0.00 N +ATOM 171 CA GLY A 10 1.947 -6.573 1.759 0.00 0.00 C +ATOM 172 C GLY A 10 2.471 -5.343 2.517 0.00 0.00 C +ATOM 173 O GLY A 10 3.312 -5.492 3.405 0.00 0.00 O +ATOM 174 H GLY A 10 0.292 -5.717 0.714 0.00 0.00 H +ATOM 175 1HA GLY A 10 1.343 -7.159 2.453 0.00 0.00 H +ATOM 176 2HA GLY A 10 2.809 -7.177 1.472 0.00 0.00 H +ATOM 177 N GLY A 11 2.017 -4.128 2.178 0.00 0.00 N +ATOM 178 CA GLY A 11 2.486 -2.885 2.787 0.00 0.00 C +ATOM 179 C GLY A 11 4.008 -2.719 2.637 0.00 0.00 C +ATOM 180 O GLY A 11 4.503 -2.800 1.506 0.00 0.00 O +ATOM 181 H GLY A 11 1.396 -4.039 1.378 0.00 0.00 H +ATOM 182 1HA GLY A 11 2.001 -2.048 2.288 0.00 0.00 H +ATOM 183 2HA GLY A 11 2.186 -2.879 3.832 0.00 0.00 H +ATOM 184 N PRO A 12 4.780 -2.519 3.728 0.00 0.00 N +ATOM 185 CA PRO A 12 6.239 -2.387 3.665 0.00 0.00 C +ATOM 186 C PRO A 12 6.950 -3.575 3.000 0.00 0.00 C +ATOM 187 O PRO A 12 7.979 -3.391 2.354 0.00 0.00 O +ATOM 188 CB PRO A 12 6.713 -2.228 5.117 0.00 0.00 C +ATOM 189 CG PRO A 12 5.470 -1.751 5.866 0.00 0.00 C +ATOM 190 CD PRO A 12 4.331 -2.431 5.110 0.00 0.00 C +ATOM 191 HA PRO A 12 6.480 -1.479 3.109 0.00 0.00 H +ATOM 192 1HB PRO A 12 7.058 -3.165 5.510 0.00 0.00 H +ATOM 193 2HB PRO A 12 7.527 -1.506 5.194 0.00 0.00 H +ATOM 194 1HG PRO A 12 5.494 -2.065 6.892 0.00 0.00 H +ATOM 195 2HG PRO A 12 5.378 -0.669 5.771 0.00 0.00 H +ATOM 196 1HD PRO A 12 4.149 -3.411 5.508 0.00 0.00 H +ATOM 197 2HD PRO A 12 3.421 -1.842 5.212 0.00 0.00 H +ATOM 198 N SER A 13 6.391 -4.788 3.108 0.00 0.00 N +ATOM 199 CA SER A 13 6.963 -6.030 2.565 0.00 0.00 C +ATOM 200 C SER A 13 6.817 -6.172 1.040 0.00 0.00 C +ATOM 201 O SER A 13 7.075 -7.245 0.502 0.00 0.00 O +ATOM 202 CB SER A 13 6.348 -7.235 3.292 0.00 0.00 C +ATOM 203 OG SER A 13 6.588 -7.135 4.685 0.00 0.00 O +ATOM 204 H SER A 13 5.511 -4.881 3.605 0.00 0.00 H +ATOM 205 HA SER A 13 8.033 -6.031 2.772 0.00 0.00 H +ATOM 206 1HB SER A 13 5.290 -7.255 3.114 0.00 0.00 H +ATOM 207 2HB SER A 13 6.798 -8.157 2.922 0.00 0.00 H +ATOM 208 HG SER A 13 7.535 -7.126 4.838 0.00 0.00 H +ATOM 209 N SER A 14 6.433 -5.095 0.342 0.00 0.00 N +ATOM 210 CA SER A 14 6.094 -5.070 -1.091 0.00 0.00 C +ATOM 211 C SER A 14 7.131 -4.326 -1.948 0.00 0.00 C +ATOM 212 O SER A 14 6.912 -4.123 -3.139 0.00 0.00 O +ATOM 213 CB SER A 14 4.713 -4.430 -1.320 0.00 0.00 C +ATOM 214 OG SER A 14 3.852 -4.557 -0.209 0.00 0.00 O +ATOM 215 H SER A 14 6.248 -4.262 0.883 0.00 0.00 H +ATOM 216 HA SER A 14 6.036 -6.095 -1.458 0.00 0.00 H +ATOM 217 1HB SER A 14 4.851 -3.386 -1.528 0.00 0.00 H +ATOM 218 2HB SER A 14 4.256 -4.900 -2.188 0.00 0.00 H +ATOM 219 HG SER A 14 4.090 -3.859 0.448 0.00 0.00 H +ATOM 220 N GLY A 15 8.234 -3.851 -1.350 0.00 0.00 N +ATOM 221 CA GLY A 15 9.242 -3.043 -2.046 0.00 0.00 C +ATOM 222 C GLY A 15 8.765 -1.634 -2.430 0.00 0.00 C +ATOM 223 O GLY A 15 9.339 -1.029 -3.333 0.00 0.00 O +ATOM 224 H GLY A 15 8.368 -4.078 -0.374 0.00 0.00 H +ATOM 225 1HA GLY A 15 10.125 -2.943 -1.415 0.00 0.00 H +ATOM 226 2HA GLY A 15 9.540 -3.557 -2.962 0.00 0.00 H +ATOM 227 N ARG A 16 7.712 -1.116 -1.776 0.00 0.00 N +ATOM 228 CA ARG A 16 7.012 0.119 -2.159 0.00 0.00 C +ATOM 229 C ARG A 16 6.744 1.004 -0.927 0.00 0.00 C +ATOM 230 O ARG A 16 6.192 0.494 0.050 0.00 0.00 O +ATOM 231 CB ARG A 16 5.715 -0.274 -2.903 0.00 0.00 C +ATOM 232 CG ARG A 16 5.325 0.703 -4.024 0.00 0.00 C +ATOM 233 CD ARG A 16 4.678 2.015 -3.540 0.00 0.00 C +ATOM 234 NE ARG A 16 3.237 2.087 -3.842 0.00 0.00 N +ATOM 235 CZ ARG A 16 2.680 2.273 -5.035 0.00 0.00 C +ATOM 236 NH1 ARG A 16 3.403 2.443 -6.118 0.00 0.00 N +ATOM 237 NH2 ARG A 16 1.375 2.289 -5.163 0.00 0.00 N +ATOM 238 H ARG A 16 7.321 -1.668 -1.025 0.00 0.00 H +ATOM 239 HA ARG A 16 7.663 0.650 -2.853 0.00 0.00 H +ATOM 240 1HB ARG A 16 5.853 -1.247 -3.334 0.00 0.00 H +ATOM 241 2HB ARG A 16 4.890 -0.391 -2.200 0.00 0.00 H +ATOM 242 1HG ARG A 16 6.212 0.951 -4.574 0.00 0.00 H +ATOM 243 2HG ARG A 16 4.637 0.186 -4.695 0.00 0.00 H +ATOM 244 1HD ARG A 16 4.810 2.091 -2.478 0.00 0.00 H +ATOM 245 2HD ARG A 16 5.186 2.860 -4.006 0.00 0.00 H +ATOM 246 HE ARG A 16 2.615 2.042 -3.054 0.00 0.00 H +ATOM 247 1HH1 ARG A 16 4.402 2.431 -6.023 0.00 0.00 H +ATOM 248 2HH1 ARG A 16 2.980 2.582 -7.018 0.00 0.00 H +ATOM 249 1HH2 ARG A 16 0.783 2.132 -4.366 0.00 0.00 H +ATOM 250 2HH2 ARG A 16 0.966 2.417 -6.070 0.00 0.00 H +ATOM 251 N PRO A 17 7.089 2.310 -0.946 0.00 0.00 N +ATOM 252 CA PRO A 17 6.885 3.210 0.196 0.00 0.00 C +ATOM 253 C PRO A 17 5.393 3.477 0.503 0.00 0.00 C +ATOM 254 O PRO A 17 4.546 3.303 -0.377 0.00 0.00 O +ATOM 255 CB PRO A 17 7.623 4.504 -0.182 0.00 0.00 C +ATOM 256 CG PRO A 17 7.588 4.505 -1.707 0.00 0.00 C +ATOM 257 CD PRO A 17 7.737 3.023 -2.038 0.00 0.00 C +ATOM 258 HA PRO A 17 7.356 2.774 1.077 0.00 0.00 H +ATOM 259 1HB PRO A 17 7.117 5.363 0.213 0.00 0.00 H +ATOM 260 2HB PRO A 17 8.658 4.442 0.155 0.00 0.00 H +ATOM 261 1HG PRO A 17 6.657 4.893 -2.074 0.00 0.00 H +ATOM 262 2HG PRO A 17 8.394 5.099 -2.134 0.00 0.00 H +ATOM 263 1HD PRO A 17 7.256 2.797 -2.970 0.00 0.00 H +ATOM 264 2HD PRO A 17 8.794 2.757 -2.066 0.00 0.00 H +ATOM 265 N PRO A 18 5.059 3.929 1.730 0.00 0.00 N +ATOM 266 CA PRO A 18 3.682 4.205 2.144 0.00 0.00 C +ATOM 267 C PRO A 18 3.095 5.411 1.383 0.00 0.00 C +ATOM 268 O PRO A 18 3.661 6.502 1.452 0.00 0.00 O +ATOM 269 CB PRO A 18 3.748 4.459 3.655 0.00 0.00 C +ATOM 270 CG PRO A 18 5.175 4.956 3.878 0.00 0.00 C +ATOM 271 CD PRO A 18 5.977 4.185 2.832 0.00 0.00 C +ATOM 272 HA PRO A 18 3.080 3.317 1.975 0.00 0.00 H +ATOM 273 1HB PRO A 18 3.033 5.203 3.949 0.00 0.00 H +ATOM 274 2HB PRO A 18 3.609 3.517 4.186 0.00 0.00 H +ATOM 275 1HG PRO A 18 5.245 6.014 3.714 0.00 0.00 H +ATOM 276 2HG PRO A 18 5.524 4.748 4.890 0.00 0.00 H +ATOM 277 1HD PRO A 18 6.810 4.771 2.495 0.00 0.00 H +ATOM 278 2HD PRO A 18 6.310 3.236 3.253 0.00 0.00 H +ATOM 279 N PRO A 19 1.966 5.253 0.661 0.00 0.00 N +ATOM 280 CA PRO A 19 1.331 6.356 -0.052 0.00 0.00 C +ATOM 281 C PRO A 19 0.578 7.268 0.928 0.00 0.00 C +ATOM 282 O PRO A 19 -0.202 6.793 1.754 0.00 0.00 O +ATOM 283 CB PRO A 19 0.397 5.681 -1.061 0.00 0.00 C +ATOM 284 CG PRO A 19 -0.022 4.391 -0.357 0.00 0.00 C +ATOM 285 CD PRO A 19 1.197 4.027 0.492 0.00 0.00 C +ATOM 286 HA PRO A 19 2.080 6.941 -0.589 0.00 0.00 H +ATOM 287 1HB PRO A 19 -0.455 6.299 -1.267 0.00 0.00 H +ATOM 288 2HB PRO A 19 0.960 5.433 -1.961 0.00 0.00 H +ATOM 289 1HG PRO A 19 -0.883 4.555 0.261 0.00 0.00 H +ATOM 290 2HG PRO A 19 -0.265 3.606 -1.072 0.00 0.00 H +ATOM 291 1HD PRO A 19 0.884 3.651 1.447 0.00 0.00 H +ATOM 292 2HD PRO A 19 1.805 3.288 -0.030 0.00 0.00 H +ATOM 293 N SER A 20 0.794 8.581 0.820 0.00 0.00 N +ATOM 294 CA SER A 20 0.068 9.633 1.546 0.00 0.00 C +ATOM 295 C SER A 20 -0.019 10.895 0.692 0.00 0.00 C +ATOM 296 O SER A 20 0.894 11.061 -0.156 0.00 0.00 O +ATOM 297 CB SER A 20 0.690 9.909 2.920 0.00 0.00 C +ATOM 298 OG SER A 20 2.087 10.037 2.813 0.00 0.00 O +ATOM 299 OXT SER A 20 -1.022 11.612 0.858 0.00 0.00 O +ATOM 300 H SER A 20 1.377 8.948 0.073 0.00 0.00 H +ATOM 301 HA SER A 20 -0.962 9.316 1.705 0.00 0.00 H +ATOM 302 1HB SER A 20 0.282 10.819 3.316 0.00 0.00 H +ATOM 303 2HB SER A 20 0.461 9.076 3.584 0.00 0.00 H +ATOM 304 HG SER A 20 2.347 9.513 2.048 0.00 0.00 H +TER 305 SER A 20 +ENDMDL +MASTER 78 0 0 2 0 0 0 611552 38 0 2 +END diff --git a/examples/unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD.inp b/examples/unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD.inp new file mode 100644 index 0000000..65a5742 --- /dev/null +++ b/examples/unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD.inp @@ -0,0 +1,15 @@ +1L2Y with Berendsen thermostat in ff_1l2y MD simulation +SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 RESPA +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.20 damax=10.0 lang=0 tbf & +tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=512 +WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & +WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0 & +CUTOFF=7.00000 WCORR4=0.00000 +../../../1L2Y.pdb +22 + D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO + SER D + 0 + 0 diff --git a/examples/unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD.intin b/examples/unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD.out_GB000 b/examples/unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD.out_GB000 new file mode 100644 index 0000000..c55be69 --- /dev/null +++ b/examples/unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD.out_GB000 @@ -0,0 +1,1517 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_MD.inp + Output file : 1L2Y_MD.out_GB000 + + Sidechain potential file : + /users/aks255/newUNRES/unres/PARAM/scinter_GB.parm + SCp potential file : /users/aks255/newUNRES/unres/PARAM/scp.parm + Electrostatic potential file : + /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/sccor_pdb_shelly.dat + Bond & inertia constant file : + /users/aks255/newUNRES/unres/PARAM/bond_AM1.parm + Bending parameter file : + /users/aks255/newUNRES/unres/PARAM/theta_abinitio.parm + Rotamer parameter file : + /users/aks255/newUNRES/unres/PARAM/rotamers_AM1_aura.10022007.parm + Threading database : + /users/aks255/newUNRES/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 2.5 build 298 + compiled Thu Jul 5 05:49:13 2012 + compiled by jal47@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.9-69.fc13.x86_64 + OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -g -ip -w -CB + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + Start reading THETA_PDB + End reading THETA_PDB + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 2 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 1000000 + Initial time step of numerical integration: 0.20000 natural units + 9.78000 fs +A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. +Short-range force cutoff 2.00 lambda 0.30 +Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 +Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 + Maximum velocity threshold to reduce velocities: 20.00000 + Frequency of property output: 10000 + Frequency of coordinate output: 10000 +Berendsen bath calculation + Temperature: 300.00000 + Coupling constant (tau): 1.00000 +Momenta will be reset at zero every 1000 steps +Velocities will be reset at random every 10000 steps + +============================== End of MD run setup ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file ../../../1L2Y.pdb + Nres: 21 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 + 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 + 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 + 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 + 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 + 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 + 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 + 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 + 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 + 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 + 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 + 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 + 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 + 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 + 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 + 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 + 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 + 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 + 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 + 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 + 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 + 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 +nsup= 20 nstart_sup= 2 + ITEL + 1 21 0 + 2 14 1 + 3 5 1 + 4 8 1 + 5 4 1 + 6 13 1 + 7 7 1 + 8 5 1 + 9 19 1 + 10 16 1 + 11 10 1 + 12 10 2 + 13 20 1 + 14 12 1 + 15 12 1 + 16 10 1 + 17 18 2 + 18 20 2 + 19 20 2 + 20 20 1 + 21 12 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +ASN 2 -180.0 180.0 +LEU 3 -180.0 180.0 +TYR 4 -180.0 180.0 +ILE 5 -180.0 180.0 +GLN 6 -180.0 180.0 +TRP 7 -180.0 180.0 +LEU 8 -180.0 180.0 +LYS 9 -180.0 180.0 +ASP 10 -180.0 180.0 +GLY 11 -180.0 180.0 +GLY 12 -180.0 180.0 +PRO 13 -180.0 180.0 +SER 14 -180.0 180.0 +SER 15 -180.0 180.0 +GLY 16 -180.0 180.0 +ARG 17 -180.0 180.0 +PRO 18 -180.0 180.0 +PRO 19 -180.0 180.0 +PRO 20 -180.0 180.0 +SER 21 -180.0 180.0 +D 22 -180.0 180.0 +nsup= 20 + nsup= 20 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 21 + IZ_SC= 0 + Contact order: 0.308441558441558 + Shifting contacts: 2 2 + 1 ILE 5 ASN 2 + 2 TRP 7 TYR 4 + 3 LEU 8 TYR 4 + 4 LEU 8 ILE 5 + 5 LYS 9 GLN 6 + 6 GLY 12 TRP 7 + 7 GLY 12 LEU 8 + 8 SER 14 GLY 11 + 9 SER 15 ASP 10 + 10 SER 15 GLY 11 + 11 PRO 19 TRP 7 + 12 PRO 20 LEU 3 + 13 PRO 20 TYR 4 + 14 PRO 20 TRP 7 +Extended chain initial geometry. + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000 +GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Mesoscopic molecular dynamics (MD) calculation. + +******************************************************************************** + + Calling chainbuild +====================MD calculation start==================== + Initial velocities randomly generated + Initial velocities + 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778 + 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342 + 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277 + 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707 + 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511 + 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531 + 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722 + 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594 + 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329 + 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000 + 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000 + 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057 + 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398 + 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655 + 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000 + 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245 + 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907 + 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978 + 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270 + 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957 + 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + 1.837610523517500E-017 -2.960594732333751E-018 9.596410511702503E-018 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044 +LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795 +TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147 +ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530 +GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291 +TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994 +LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795 +LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786 +ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078 +GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000 +GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000 +PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456 +SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587 +SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587 +GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000 +ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767 +PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456 +PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456 +PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456 +SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587 +D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 180.000 180.000 +GLY 12 3.800 90.000 180.000 0.000 180.000 180.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 180.000 180.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 180.000 180.000 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -1.947821E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 2.387106E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -7.520330E+00 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -2.624923E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 1.118676E+02 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.933948E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 8.868295E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 2.664535E-15 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -2.547586E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -4.501075E+00 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.197932E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= -1.258124E+00 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 9.498513E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 1.150741E+02 (total) + +Initial: + Kinetic energy 3.16218E+01 + potential energy 1.15074E+02 + total energy 1.46696E+02 + + maximum acceleration 4.85027E+00 + +Momenta zeroed out, time 199.80 +Momenta zeroed out, time 399.80 +Momenta zeroed out, time 599.80 +Momenta zeroed out, time 799.80 +Momenta zeroed out, time 999.80 +Momenta zeroed out, time 1199.80 +Momenta zeroed out, time 1399.80 +Momenta zeroed out, time 1599.80 +Momenta zeroed out, time 1799.80 +Velocities reset to random values, time 1999.80 +Momenta zeroed out, time 1999.80 +Momenta zeroed out, time 2199.80 +Momenta zeroed out, time 2399.80 +Momenta zeroed out, time 2599.80 +Momenta zeroed out, time 2799.80 +Momenta zeroed out, time 2999.80 +Momenta zeroed out, time 3199.80 +Momenta zeroed out, time 3399.80 +Momenta zeroed out, time 3599.80 +Momenta zeroed out, time 3799.80 +Velocities reset to random values, time 3999.80 +Momenta zeroed out, time 3999.80 +Momenta zeroed out, time 4199.80 +Momenta zeroed out, time 4399.80 +Momenta zeroed out, time 4599.80 +Momenta zeroed out, time 4799.80 +Momenta zeroed out, time 4999.80 +Momenta zeroed out, time 5199.80 +Momenta zeroed out, time 5399.80 +Momenta zeroed out, time 5599.80 +Momenta zeroed out, time 5799.80 +Velocities reset to random values, time 5999.80 +Momenta zeroed out, time 5999.80 +Momenta zeroed out, time 6199.80 +Momenta zeroed out, time 6399.80 +Momenta zeroed out, time 6599.80 +Momenta zeroed out, time 6799.80 +Momenta zeroed out, time 6999.80 +Momenta zeroed out, time 7199.80 +Momenta zeroed out, time 7399.80 +Momenta zeroed out, time 7599.80 +Momenta zeroed out, time 7799.80 +Velocities reset to random values, time 7999.80 +Momenta zeroed out, time 7999.80 +Momenta zeroed out, time 8199.80 +Momenta zeroed out, time 8399.80 +Momenta zeroed out, time 8599.80 +Momenta zeroed out, time 8799.80 +Momenta zeroed out, time 8999.80 +Momenta zeroed out, time 9199.80 +Momenta zeroed out, time 9399.80 +Momenta zeroed out, time 9599.80 +Momenta zeroed out, time 9799.80 +Velocities reset to random values, time 9999.80 +Momenta zeroed out, time 9999.80 +Momenta zeroed out, time 10199.80 +Momenta zeroed out, time 10399.80 +Momenta zeroed out, time 10599.80 +Momenta zeroed out, time 10799.80 +Momenta zeroed out, time 10999.80 +Momenta zeroed out, time 11199.80 +Momenta zeroed out, time 11399.80 +Momenta zeroed out, time 11599.80 +Momenta zeroed out, time 11799.80 +Velocities reset to random values, time 11999.80 +Momenta zeroed out, time 11999.80 +Momenta zeroed out, time 12199.80 +Momenta zeroed out, time 12399.80 +Momenta zeroed out, time 12599.80 +Momenta zeroed out, time 12799.80 +Momenta zeroed out, time 12999.80 +Momenta zeroed out, time 13199.80 +Momenta zeroed out, time 13399.80 +Momenta zeroed out, time 13599.80 +Momenta zeroed out, time 13799.80 +Velocities reset to random values, time 13999.80 +Momenta zeroed out, time 13999.80 +Momenta zeroed out, time 14199.80 +Momenta zeroed out, time 14399.80 +Momenta zeroed out, time 14599.80 +Momenta zeroed out, time 14799.80 +Momenta zeroed out, time 14999.80 +Momenta zeroed out, time 15199.80 +Momenta zeroed out, time 15399.80 +Momenta zeroed out, time 15599.80 +Momenta zeroed out, time 15799.80 +Velocities reset to random values, time 15999.80 +Momenta zeroed out, time 15999.80 +Momenta zeroed out, time 16199.80 +Momenta zeroed out, time 16399.80 +Momenta zeroed out, time 16599.80 +Momenta zeroed out, time 16799.80 +Momenta zeroed out, time 16999.80 +Momenta zeroed out, time 17199.80 +Momenta zeroed out, time 17399.80 +Momenta zeroed out, time 17599.80 +Momenta zeroed out, time 17799.80 +Velocities reset to random values, time 17999.80 +Momenta zeroed out, time 17999.80 +Momenta zeroed out, time 18199.80 +Momenta zeroed out, time 18399.80 +Momenta zeroed out, time 18599.80 +Momenta zeroed out, time 18799.80 +Momenta zeroed out, time 18999.80 +Momenta zeroed out, time 19199.80 +Momenta zeroed out, time 19399.80 +Momenta zeroed out, time 19599.80 +Momenta zeroed out, time 19799.80 +Velocities reset to random values, time 19999.80 +Momenta zeroed out, time 19999.80 +Momenta zeroed out, time 20199.80 +Momenta zeroed out, time 20399.80 +Momenta zeroed out, time 20599.80 +Momenta zeroed out, time 20799.80 +Momenta zeroed out, time 20999.80 +Momenta zeroed out, time 21199.80 +Momenta zeroed out, time 21399.80 +Momenta zeroed out, time 21599.80 +Momenta zeroed out, time 21799.80 +Velocities reset to random values, time 21999.80 +Momenta zeroed out, time 21999.80 +Momenta zeroed out, time 22199.80 +Momenta zeroed out, time 22399.80 +Momenta zeroed out, time 22599.80 +Momenta zeroed out, time 22799.80 +Momenta zeroed out, time 22999.80 +Momenta zeroed out, time 23199.80 +Momenta zeroed out, time 23399.80 +Momenta zeroed out, time 23599.80 +Momenta zeroed out, time 23799.80 +Velocities reset to random values, time 23999.80 +Momenta zeroed out, time 23999.80 +Momenta zeroed out, time 24199.80 +Momenta zeroed out, time 24399.80 +Momenta zeroed out, time 24599.80 +Momenta zeroed out, time 24799.80 +Momenta zeroed out, time 24999.80 +Momenta zeroed out, time 25199.80 +Momenta zeroed out, time 25399.80 +Momenta zeroed out, time 25599.80 +Momenta zeroed out, time 25799.80 +Velocities reset to random values, time 25999.80 +Momenta zeroed out, time 25999.80 +Momenta zeroed out, time 26199.80 +Momenta zeroed out, time 26399.80 +Momenta zeroed out, time 26599.80 +Momenta zeroed out, time 26799.80 +Momenta zeroed out, time 26999.80 +Momenta zeroed out, time 27199.80 +Momenta zeroed out, time 27399.80 +Momenta zeroed out, time 27599.80 +Momenta zeroed out, time 27799.80 +Velocities reset to random values, time 27999.80 +Momenta zeroed out, time 27999.80 +Momenta zeroed out, time 28199.80 +Momenta zeroed out, time 28399.80 +Momenta zeroed out, time 28599.80 +Momenta zeroed out, time 28799.80 +Momenta zeroed out, time 28999.80 +Momenta zeroed out, time 29199.80 +Momenta zeroed out, time 29399.80 +Momenta zeroed out, time 29599.80 +Momenta zeroed out, time 29799.80 +Velocities reset to random values, time 29999.80 +Momenta zeroed out, time 29999.80 +Momenta zeroed out, time 30199.80 +Momenta zeroed out, time 30399.80 +Momenta zeroed out, time 30599.80 +Momenta zeroed out, time 30799.80 +Momenta zeroed out, time 30999.80 +Momenta zeroed out, time 31199.80 +Momenta zeroed out, time 31399.80 +Momenta zeroed out, time 31599.80 +Momenta zeroed out, time 31799.80 +Velocities reset to random values, time 31999.80 +Momenta zeroed out, time 31999.80 +Momenta zeroed out, time 32199.80 +Momenta zeroed out, time 32399.80 +Momenta zeroed out, time 32599.80 +Momenta zeroed out, time 32799.80 +Momenta zeroed out, time 32999.80 +Momenta zeroed out, time 33199.80 +Momenta zeroed out, time 33399.80 +Momenta zeroed out, time 33599.80 +Momenta zeroed out, time 33799.80 +Velocities reset to random values, time 33999.80 +Momenta zeroed out, time 33999.80 +Momenta zeroed out, time 34199.80 +Momenta zeroed out, time 34399.80 +Momenta zeroed out, time 34599.80 +Momenta zeroed out, time 34799.80 +Momenta zeroed out, time 34999.80 +Momenta zeroed out, time 35199.80 +Momenta zeroed out, time 35399.80 +Momenta zeroed out, time 35599.80 +Momenta zeroed out, time 35799.80 +Velocities reset to random values, time 35999.80 +Momenta zeroed out, time 35999.80 +Momenta zeroed out, time 36199.80 +Momenta zeroed out, time 36399.80 +Momenta zeroed out, time 36599.80 +Momenta zeroed out, time 36799.80 +Momenta zeroed out, time 36999.80 +Momenta zeroed out, time 37199.80 +Momenta zeroed out, time 37399.80 +Momenta zeroed out, time 37599.80 +Momenta zeroed out, time 37799.80 +Velocities reset to random values, time 37999.80 +Momenta zeroed out, time 37999.80 +Momenta zeroed out, time 38199.80 +Momenta zeroed out, time 38399.80 +Momenta zeroed out, time 38599.80 +Momenta zeroed out, time 38799.80 +Momenta zeroed out, time 38999.80 +Momenta zeroed out, time 39199.80 +Momenta zeroed out, time 39399.80 +Momenta zeroed out, time 39599.80 +Momenta zeroed out, time 39799.80 +Velocities reset to random values, time 39999.80 +Momenta zeroed out, time 39999.80 +Momenta zeroed out, time 40199.80 +Momenta zeroed out, time 40399.80 +Momenta zeroed out, time 40599.80 +Momenta zeroed out, time 40799.80 +Momenta zeroed out, time 40999.80 +Momenta zeroed out, time 41199.80 +Momenta zeroed out, time 41399.80 +Momenta zeroed out, time 41599.80 +Momenta zeroed out, time 41799.80 +Velocities reset to random values, time 41999.80 +Momenta zeroed out, time 41999.80 +Momenta zeroed out, time 42199.80 +Momenta zeroed out, time 42399.80 +Momenta zeroed out, time 42599.80 +Momenta zeroed out, time 42799.80 +Momenta zeroed out, time 42999.80 +Momenta zeroed out, time 43199.80 +Momenta zeroed out, time 43399.80 +Momenta zeroed out, time 43599.80 +Momenta zeroed out, time 43799.80 +Velocities reset to random values, time 43999.80 +Momenta zeroed out, time 43999.80 +Momenta zeroed out, time 44199.80 +Momenta zeroed out, time 44399.80 +Momenta zeroed out, time 44599.80 +Momenta zeroed out, time 44799.80 +Momenta zeroed out, time 44999.80 +Momenta zeroed out, time 45199.80 +Momenta zeroed out, time 45399.80 +Momenta zeroed out, time 45599.80 +Momenta zeroed out, time 45799.80 +Velocities reset to random values, time 45999.80 +Momenta zeroed out, time 45999.80 +Momenta zeroed out, time 46199.80 +Momenta zeroed out, time 46399.80 +Momenta zeroed out, time 46599.80 +Momenta zeroed out, time 46799.80 +Momenta zeroed out, time 46999.80 +Momenta zeroed out, time 47199.80 +Momenta zeroed out, time 47399.80 +Momenta zeroed out, time 47599.80 +Momenta zeroed out, time 47799.80 +Velocities reset to random values, time 47999.80 +Momenta zeroed out, time 47999.80 +Momenta zeroed out, time 48199.80 +Momenta zeroed out, time 48399.80 +Momenta zeroed out, time 48599.80 +Momenta zeroed out, time 48799.80 +Momenta zeroed out, time 48999.80 +Momenta zeroed out, time 49199.80 +Momenta zeroed out, time 49399.80 +Momenta zeroed out, time 49599.80 +Momenta zeroed out, time 49799.80 +Velocities reset to random values, time 49999.80 +Momenta zeroed out, time 49999.80 +Momenta zeroed out, time 50199.80 +Momenta zeroed out, time 50399.80 +Momenta zeroed out, time 50599.80 +Momenta zeroed out, time 50799.80 +Momenta zeroed out, time 50999.80 +Momenta zeroed out, time 51199.80 +Momenta zeroed out, time 51399.80 +Momenta zeroed out, time 51599.80 +Momenta zeroed out, time 51799.80 +Velocities reset to random values, time 51999.80 +Momenta zeroed out, time 51999.80 +Momenta zeroed out, time 52199.80 +Momenta zeroed out, time 52399.80 +Momenta zeroed out, time 52599.80 +Momenta zeroed out, time 52799.80 +Momenta zeroed out, time 52999.80 +Momenta zeroed out, time 53199.80 +Momenta zeroed out, time 53399.80 +Momenta zeroed out, time 53599.80 +Momenta zeroed out, time 53799.80 +Velocities reset to random values, time 53999.80 +Momenta zeroed out, time 53999.80 +Momenta zeroed out, time 54199.80 +Momenta zeroed out, time 54399.80 +Momenta zeroed out, time 54599.80 +Momenta zeroed out, time 54799.80 +Momenta zeroed out, time 54999.80 +Momenta zeroed out, time 55199.80 +Momenta zeroed out, time 55399.80 +Momenta zeroed out, time 55599.80 +Momenta zeroed out, time 55799.80 +Velocities reset to random values, time 55999.80 +Momenta zeroed out, time 55999.80 +Momenta zeroed out, time 56199.80 +Momenta zeroed out, time 56399.80 +Momenta zeroed out, time 56599.80 +Momenta zeroed out, time 56799.80 +Momenta zeroed out, time 56999.80 +Momenta zeroed out, time 57199.80 +Momenta zeroed out, time 57399.80 +Momenta zeroed out, time 57599.80 +Momenta zeroed out, time 57799.80 +Velocities reset to random values, time 57999.80 +Momenta zeroed out, time 57999.80 +Momenta zeroed out, time 58199.80 +Momenta zeroed out, time 58399.80 +Momenta zeroed out, time 58599.80 +Momenta zeroed out, time 58799.80 +Momenta zeroed out, time 58999.80 +Momenta zeroed out, time 59199.80 +Momenta zeroed out, time 59399.80 +Momenta zeroed out, time 59599.80 +Momenta zeroed out, time 59799.80 +Velocities reset to random values, time 59999.80 +Momenta zeroed out, time 59999.80 +Momenta zeroed out, time 60199.80 +Momenta zeroed out, time 60399.80 +Momenta zeroed out, time 60599.80 +Momenta zeroed out, time 60799.80 +Momenta zeroed out, time 60999.80 +Momenta zeroed out, time 61199.80 +Momenta zeroed out, time 61399.80 +Momenta zeroed out, time 61599.80 +Momenta zeroed out, time 61799.80 +Velocities reset to random values, time 61999.80 +Momenta zeroed out, time 61999.80 +Momenta zeroed out, time 62199.80 +Momenta zeroed out, time 62399.80 +Momenta zeroed out, time 62599.80 +Momenta zeroed out, time 62799.80 +Momenta zeroed out, time 62999.80 +Momenta zeroed out, time 63199.80 +Momenta zeroed out, time 63399.80 +Momenta zeroed out, time 63599.80 +Momenta zeroed out, time 63799.80 +Velocities reset to random values, time 63999.80 +Momenta zeroed out, time 63999.80 +Momenta zeroed out, time 64199.80 +Momenta zeroed out, time 64399.80 +Momenta zeroed out, time 64599.80 +Momenta zeroed out, time 64799.80 +Momenta zeroed out, time 64999.80 +Momenta zeroed out, time 65199.80 +Momenta zeroed out, time 65399.80 +Momenta zeroed out, time 65599.80 +Momenta zeroed out, time 65799.80 +Velocities reset to random values, time 65999.80 +Momenta zeroed out, time 65999.80 +Momenta zeroed out, time 66199.80 +Momenta zeroed out, time 66399.80 +Momenta zeroed out, time 66599.80 +Momenta zeroed out, time 66799.80 +Momenta zeroed out, time 66999.80 +Momenta zeroed out, time 67199.80 +Momenta zeroed out, time 67399.80 +Momenta zeroed out, time 67599.80 +Momenta zeroed out, time 67799.80 +Velocities reset to random values, time 67999.80 +Momenta zeroed out, time 67999.80 +Momenta zeroed out, time 68199.80 +Momenta zeroed out, time 68399.80 +Momenta zeroed out, time 68599.80 +Momenta zeroed out, time 68799.80 +Momenta zeroed out, time 68999.80 +Momenta zeroed out, time 69199.80 +Momenta zeroed out, time 69399.80 +Momenta zeroed out, time 69599.80 +Momenta zeroed out, time 69799.80 +Velocities reset to random values, time 69999.80 +Momenta zeroed out, time 69999.80 +Momenta zeroed out, time 70199.80 +Momenta zeroed out, time 70399.80 +Momenta zeroed out, time 70599.80 +Momenta zeroed out, time 70799.80 +Momenta zeroed out, time 70999.80 +Momenta zeroed out, time 71199.80 +Momenta zeroed out, time 71399.80 +Momenta zeroed out, time 71599.80 +Momenta zeroed out, time 71799.80 +Velocities reset to random values, time 71999.80 +Momenta zeroed out, time 71999.80 +Momenta zeroed out, time 72199.80 +Momenta zeroed out, time 72399.80 +Momenta zeroed out, time 72599.80 +Momenta zeroed out, time 72799.80 +Momenta zeroed out, time 72999.80 +Momenta zeroed out, time 73199.80 +Momenta zeroed out, time 73399.80 +Momenta zeroed out, time 73599.80 +Momenta zeroed out, time 73799.80 +Velocities reset to random values, time 73999.80 +Momenta zeroed out, time 73999.80 +Momenta zeroed out, time 74199.80 +Momenta zeroed out, time 74399.80 +Momenta zeroed out, time 74599.80 +Momenta zeroed out, time 74799.80 +Momenta zeroed out, time 74999.80 +Momenta zeroed out, time 75199.80 +Momenta zeroed out, time 75399.80 +Momenta zeroed out, time 75599.80 +Momenta zeroed out, time 75799.80 +Velocities reset to random values, time 75999.80 +Momenta zeroed out, time 75999.80 +Momenta zeroed out, time 76199.80 +Momenta zeroed out, time 76399.80 +Momenta zeroed out, time 76599.80 +Momenta zeroed out, time 76799.80 +Momenta zeroed out, time 76999.80 +Momenta zeroed out, time 77199.80 +Momenta zeroed out, time 77399.80 +Momenta zeroed out, time 77599.80 +Momenta zeroed out, time 77799.80 +Velocities reset to random values, time 77999.80 +Momenta zeroed out, time 77999.80 +Momenta zeroed out, time 78199.80 +Momenta zeroed out, time 78399.80 +Momenta zeroed out, time 78599.80 +Momenta zeroed out, time 78799.80 +Momenta zeroed out, time 78999.80 +Momenta zeroed out, time 79199.80 +Momenta zeroed out, time 79399.80 +Momenta zeroed out, time 79599.80 +Momenta zeroed out, time 79799.80 +Velocities reset to random values, time 79999.80 +Momenta zeroed out, time 79999.80 +Momenta zeroed out, time 80199.80 +Momenta zeroed out, time 80399.80 +Momenta zeroed out, time 80599.80 +Momenta zeroed out, time 80799.80 +Momenta zeroed out, time 80999.80 +Momenta zeroed out, time 81199.80 +Momenta zeroed out, time 81399.80 +Momenta zeroed out, time 81599.80 +Momenta zeroed out, time 81799.80 +Velocities reset to random values, time 81999.80 +Momenta zeroed out, time 81999.80 +Momenta zeroed out, time 82199.80 +Momenta zeroed out, time 82399.80 +Momenta zeroed out, time 82599.80 +Momenta zeroed out, time 82799.80 +Momenta zeroed out, time 82999.80 +Momenta zeroed out, time 83199.80 +Momenta zeroed out, time 83399.80 +Momenta zeroed out, time 83599.80 +Momenta zeroed out, time 83799.80 +Velocities reset to random values, time 83999.80 +Momenta zeroed out, time 83999.80 +Momenta zeroed out, time 84199.80 +Momenta zeroed out, time 84399.80 +Momenta zeroed out, time 84599.80 +Momenta zeroed out, time 84799.80 +Momenta zeroed out, time 84999.80 +Momenta zeroed out, time 85199.80 +Momenta zeroed out, time 85399.80 +Momenta zeroed out, time 85599.80 +Momenta zeroed out, time 85799.80 +Velocities reset to random values, time 85999.80 +Momenta zeroed out, time 85999.80 +Momenta zeroed out, time 86199.80 +Momenta zeroed out, time 86399.80 +Momenta zeroed out, time 86599.80 +Momenta zeroed out, time 86799.80 +Momenta zeroed out, time 86999.80 +Momenta zeroed out, time 87199.80 +Momenta zeroed out, time 87399.80 +Momenta zeroed out, time 87599.80 +Momenta zeroed out, time 87799.80 +Velocities reset to random values, time 87999.80 +Momenta zeroed out, time 87999.80 +Momenta zeroed out, time 88199.80 +Momenta zeroed out, time 88399.80 +Momenta zeroed out, time 88599.80 +Momenta zeroed out, time 88799.80 +Momenta zeroed out, time 88999.80 +Momenta zeroed out, time 89199.80 +Momenta zeroed out, time 89399.80 +Momenta zeroed out, time 89599.80 +Momenta zeroed out, time 89799.80 +Velocities reset to random values, time 89999.80 +Momenta zeroed out, time 89999.80 +Momenta zeroed out, time 90199.80 +Momenta zeroed out, time 90399.80 +Momenta zeroed out, time 90599.80 +Momenta zeroed out, time 90799.80 +Momenta zeroed out, time 90999.80 +Momenta zeroed out, time 91199.80 +Momenta zeroed out, time 91399.80 +Momenta zeroed out, time 91599.80 +Momenta zeroed out, time 91799.80 +Velocities reset to random values, time 91999.80 +Momenta zeroed out, time 91999.80 +Momenta zeroed out, time 92199.80 +Momenta zeroed out, time 92399.80 +Momenta zeroed out, time 92599.80 +Momenta zeroed out, time 92799.80 +Momenta zeroed out, time 92999.80 +Momenta zeroed out, time 93199.80 +Momenta zeroed out, time 93399.80 +Momenta zeroed out, time 93599.80 +Momenta zeroed out, time 93799.80 +Velocities reset to random values, time 93999.80 +Momenta zeroed out, time 93999.80 +Momenta zeroed out, time 94199.80 +Momenta zeroed out, time 94399.80 +Momenta zeroed out, time 94599.80 +Momenta zeroed out, time 94799.80 +Momenta zeroed out, time 94999.80 +Momenta zeroed out, time 95199.80 +Momenta zeroed out, time 95399.80 +Momenta zeroed out, time 95599.80 +Momenta zeroed out, time 95799.80 +Velocities reset to random values, time 95999.80 +Momenta zeroed out, time 95999.80 +Momenta zeroed out, time 96199.80 +Momenta zeroed out, time 96399.80 +Momenta zeroed out, time 96599.80 +Momenta zeroed out, time 96799.80 +Momenta zeroed out, time 96999.80 +Momenta zeroed out, time 97199.80 +Momenta zeroed out, time 97399.80 +Momenta zeroed out, time 97599.80 +Momenta zeroed out, time 97799.80 +Velocities reset to random values, time 97999.80 +Momenta zeroed out, time 97999.80 +Momenta zeroed out, time 98199.80 +Momenta zeroed out, time 98399.80 +Momenta zeroed out, time 98599.80 +Momenta zeroed out, time 98799.80 +Momenta zeroed out, time 98999.80 +Momenta zeroed out, time 99199.80 +Momenta zeroed out, time 99399.80 +Momenta zeroed out, time 99599.80 +Momenta zeroed out, time 99799.80 +Velocities reset to random values, time 99999.80 +Momenta zeroed out, time 99999.80 +Momenta zeroed out, time 100199.80 +Momenta zeroed out, time 100399.80 +Momenta zeroed out, time 100599.80 +Momenta zeroed out, time 100799.80 +Momenta zeroed out, time 100999.80 +Momenta zeroed out, time 101199.80 +Momenta zeroed out, time 101399.80 +Momenta zeroed out, time 101599.80 +Momenta zeroed out, time 101799.80 +Velocities reset to random values, time 101999.80 +Momenta zeroed out, time 101999.80 +Momenta zeroed out, time 102199.80 +Momenta zeroed out, time 102399.80 +Momenta zeroed out, time 102599.80 +Momenta zeroed out, time 102799.80 +Momenta zeroed out, time 102999.80 +Momenta zeroed out, time 103199.80 +Momenta zeroed out, time 103399.80 +Momenta zeroed out, time 103599.80 +Momenta zeroed out, time 103799.80 +Velocities reset to random values, time 103999.80 +Momenta zeroed out, time 103999.80 +Momenta zeroed out, time 104199.80 +Momenta zeroed out, time 104399.80 +Momenta zeroed out, time 104599.80 +Momenta zeroed out, time 104799.80 +Momenta zeroed out, time 104999.80 +Momenta zeroed out, time 105199.80 +Momenta zeroed out, time 105399.80 +Momenta zeroed out, time 105599.80 +Momenta zeroed out, time 105799.80 +Velocities reset to random values, time 105999.80 +Momenta zeroed out, time 105999.80 +Momenta zeroed out, time 106199.80 +Momenta zeroed out, time 106399.80 +Momenta zeroed out, time 106599.80 +Momenta zeroed out, time 106799.80 +Momenta zeroed out, time 106999.80 +Momenta zeroed out, time 107199.80 +Momenta zeroed out, time 107399.80 +Momenta zeroed out, time 107599.80 +Momenta zeroed out, time 107799.80 +Velocities reset to random values, time 107999.80 +Momenta zeroed out, time 107999.80 +Momenta zeroed out, time 108199.80 +Momenta zeroed out, time 108399.80 +Momenta zeroed out, time 108599.80 +Momenta zeroed out, time 108799.80 +Momenta zeroed out, time 108999.80 +Momenta zeroed out, time 109199.80 +Momenta zeroed out, time 109399.80 +Momenta zeroed out, time 109599.80 +Momenta zeroed out, time 109799.80 +Velocities reset to random values, time 109999.80 +Momenta zeroed out, time 109999.80 +Momenta zeroed out, time 110199.80 +Momenta zeroed out, time 110399.80 +Momenta zeroed out, time 110599.80 +Momenta zeroed out, time 110799.80 +Momenta zeroed out, time 110999.80 +Momenta zeroed out, time 111199.80 +Momenta zeroed out, time 111399.80 +Momenta zeroed out, time 111599.80 +Momenta zeroed out, time 111799.80 +Velocities reset to random values, time 111999.80 +Momenta zeroed out, time 111999.80 +Momenta zeroed out, time 112199.80 +Momenta zeroed out, time 112399.80 +Momenta zeroed out, time 112599.80 +Momenta zeroed out, time 112799.80 +Momenta zeroed out, time 112999.80 +Momenta zeroed out, time 113199.80 +Momenta zeroed out, time 113399.80 +Momenta zeroed out, time 113599.80 +Momenta zeroed out, time 113799.80 +Velocities reset to random values, time 113999.80 +Momenta zeroed out, time 113999.80 +Momenta zeroed out, time 114199.80 +Momenta zeroed out, time 114399.80 +Momenta zeroed out, time 114599.80 +Momenta zeroed out, time 114799.80 +Momenta zeroed out, time 114999.80 +Momenta zeroed out, time 115199.80 +Momenta zeroed out, time 115399.80 +Momenta zeroed out, time 115599.80 +Momenta zeroed out, time 115799.80 +Velocities reset to random values, time 115999.80 +Momenta zeroed out, time 115999.80 +Momenta zeroed out, time 116199.80 +Momenta zeroed out, time 116399.80 +Momenta zeroed out, time 116599.80 +Momenta zeroed out, time 116799.80 +Momenta zeroed out, time 116999.80 +Momenta zeroed out, time 117199.80 +Momenta zeroed out, time 117399.80 +Momenta zeroed out, time 117599.80 +Momenta zeroed out, time 117799.80 +Velocities reset to random values, time 117999.80 +Momenta zeroed out, time 117999.80 +Momenta zeroed out, time 118199.80 +Momenta zeroed out, time 118399.80 +Momenta zeroed out, time 118599.80 +Momenta zeroed out, time 118799.80 +Momenta zeroed out, time 118999.80 +Momenta zeroed out, time 119199.80 +Momenta zeroed out, time 119399.80 +Momenta zeroed out, time 119599.80 +Momenta zeroed out, time 119799.80 +Velocities reset to random values, time 119999.80 +Momenta zeroed out, time 119999.80 +Momenta zeroed out, time 120199.80 +Momenta zeroed out, time 120399.80 +Momenta zeroed out, time 120599.80 +Momenta zeroed out, time 120799.80 +Momenta zeroed out, time 120999.80 +Momenta zeroed out, time 121199.80 +Momenta zeroed out, time 121399.80 +Momenta zeroed out, time 121599.80 +Momenta zeroed out, time 121799.80 +Velocities reset to random values, time 121999.80 +Momenta zeroed out, time 121999.80 +Momenta zeroed out, time 122199.80 +Momenta zeroed out, time 122399.80 +Momenta zeroed out, time 122599.80 +Momenta zeroed out, time 122799.80 +Momenta zeroed out, time 122999.80 +Momenta zeroed out, time 123199.80 +Momenta zeroed out, time 123399.80 +Momenta zeroed out, time 123599.80 +Momenta zeroed out, time 123799.80 +Velocities reset to random values, time 123999.80 +Momenta zeroed out, time 123999.80 +Momenta zeroed out, time 124199.80 +Momenta zeroed out, time 124399.80 +Momenta zeroed out, time 124599.80 +Momenta zeroed out, time 124799.80 +Momenta zeroed out, time 124999.80 +Momenta zeroed out, time 125199.80 +Momenta zeroed out, time 125399.80 +Momenta zeroed out, time 125599.80 +Momenta zeroed out, time 125799.80 +Velocities reset to random values, time 125999.80 +Momenta zeroed out, time 125999.80 +Momenta zeroed out, time 126199.80 +Momenta zeroed out, time 126399.80 +Momenta zeroed out, time 126599.80 +Momenta zeroed out, time 126799.80 +Momenta zeroed out, time 126999.80 +Momenta zeroed out, time 127199.80 +Momenta zeroed out, time 127399.80 +Momenta zeroed out, time 127599.80 +Momenta zeroed out, time 127799.80 +Velocities reset to random values, time 127999.80 +Momenta zeroed out, time 127999.80 +Momenta zeroed out, time 128199.80 +Momenta zeroed out, time 128399.80 +Momenta zeroed out, time 128599.80 +Momenta zeroed out, time 128799.80 +Momenta zeroed out, time 128999.80 +Momenta zeroed out, time 129199.80 +Momenta zeroed out, time 129399.80 +Momenta zeroed out, time 129599.80 +Momenta zeroed out, time 129799.80 +Velocities reset to random values, time 129999.80 +Momenta zeroed out, time 129999.80 +Momenta zeroed out, time 130199.80 +Momenta zeroed out, time 130399.80 +Momenta zeroed out, time 130599.80 +Momenta zeroed out, time 130799.80 +Momenta zeroed out, time 130999.80 +Momenta zeroed out, time 131199.80 +Momenta zeroed out, time 131399.80 +Momenta zeroed out, time 131599.80 +Momenta zeroed out, time 131799.80 +Velocities reset to random values, time 131999.80 +Momenta zeroed out, time 131999.80 +Momenta zeroed out, time 132199.80 +Momenta zeroed out, time 132399.80 +Momenta zeroed out, time 132599.80 +Momenta zeroed out, time 132799.80 +Momenta zeroed out, time 132999.80 +Momenta zeroed out, time 133199.80 +Momenta zeroed out, time 133399.80 +Momenta zeroed out, time 133599.80 +Momenta zeroed out, time 133799.80 +Velocities reset to random values, time 133999.80 +Momenta zeroed out, time 133999.80 +Momenta zeroed out, time 134199.80 +Momenta zeroed out, time 134399.80 +Momenta zeroed out, time 134599.80 +Momenta zeroed out, time 134799.80 +Momenta zeroed out, time 134999.80 +Momenta zeroed out, time 135199.80 +Momenta zeroed out, time 135399.80 +Momenta zeroed out, time 135599.80 +Momenta zeroed out, time 135799.80 +Velocities reset to random values, time 135999.80 +Momenta zeroed out, time 135999.80 +Momenta zeroed out, time 136199.80 +Momenta zeroed out, time 136399.80 +Momenta zeroed out, time 136599.80 +Momenta zeroed out, time 136799.80 +Momenta zeroed out, time 136999.80 +Momenta zeroed out, time 137199.80 +Momenta zeroed out, time 137399.80 +Momenta zeroed out, time 137599.80 +Momenta zeroed out, time 137799.80 +Velocities reset to random values, time 137999.80 +Momenta zeroed out, time 137999.80 +Momenta zeroed out, time 138199.80 +Momenta zeroed out, time 138399.80 +Momenta zeroed out, time 138599.80 +Momenta zeroed out, time 138799.80 +Momenta zeroed out, time 138999.80 +Momenta zeroed out, time 139199.80 +Momenta zeroed out, time 139399.80 +Momenta zeroed out, time 139599.80 +Momenta zeroed out, time 139799.80 +Velocities reset to random values, time 139999.80 +Momenta zeroed out, time 139999.80 +Momenta zeroed out, time 140199.80 +Momenta zeroed out, time 140399.80 +Momenta zeroed out, time 140599.80 +Momenta zeroed out, time 140799.80 +Momenta zeroed out, time 140999.80 +Momenta zeroed out, time 141199.80 +Momenta zeroed out, time 141399.80 +Momenta zeroed out, time 141599.80 +Momenta zeroed out, time 141799.80 +Velocities reset to random values, time 141999.80 +Momenta zeroed out, time 141999.80 +Momenta zeroed out, time 142199.80 +Momenta zeroed out, time 142399.80 +Momenta zeroed out, time 142599.80 +Momenta zeroed out, time 142799.80 +Momenta zeroed out, time 142999.80 +Momenta zeroed out, time 143199.80 +Momenta zeroed out, time 143399.80 +Momenta zeroed out, time 143599.80 +Momenta zeroed out, time 143799.80 +Velocities reset to random values, time 143999.80 +Momenta zeroed out, time 143999.80 +Momenta zeroed out, time 144199.80 +Momenta zeroed out, time 144399.80 +Momenta zeroed out, time 144599.80 +Momenta zeroed out, time 144799.80 +Momenta zeroed out, time 144999.80 +Momenta zeroed out, time 145199.80 +Momenta zeroed out, time 145399.80 +Momenta zeroed out, time 145599.80 +Momenta zeroed out, time 145799.80 +Velocities reset to random values, time 145999.80 +Momenta zeroed out, time 145999.80 +Momenta zeroed out, time 146199.80 +Momenta zeroed out, time 146399.80 +Momenta zeroed out, time 146599.80 +Momenta zeroed out, time 146799.80 +Momenta zeroed out, time 146999.80 +Momenta zeroed out, time 147199.80 +Momenta zeroed out, time 147399.80 +Momenta zeroed out, time 147599.80 +Momenta zeroed out, time 147799.80 +Velocities reset to random values, time 147999.80 +Momenta zeroed out, time 147999.80 +Momenta zeroed out, time 148199.80 +Momenta zeroed out, time 148399.80 +Momenta zeroed out, time 148599.80 +Momenta zeroed out, time 148799.80 +Momenta zeroed out, time 148999.80 +Momenta zeroed out, time 149199.80 +Momenta zeroed out, time 149399.80 +Momenta zeroed out, time 149599.80 +Momenta zeroed out, time 149799.80 +Velocities reset to random values, time 149999.80 +Momenta zeroed out, time 149999.80 +Momenta zeroed out, time 150199.80 +Momenta zeroed out, time 150399.80 +Momenta zeroed out, time 150599.80 +Momenta zeroed out, time 150799.80 +Momenta zeroed out, time 150999.80 +Momenta zeroed out, time 151199.80 +Momenta zeroed out, time 151399.80 +Momenta zeroed out, time 151599.80 +Momenta zeroed out, time 151799.80 +Velocities reset to random values, time 151999.80 +Momenta zeroed out, time 151999.80 +Momenta zeroed out, time 152199.80 +Momenta zeroed out, time 152399.80 +Momenta zeroed out, time 152599.80 +Momenta zeroed out, time 152799.80 +Momenta zeroed out, time 152999.80 +Momenta zeroed out, time 153199.80 +Momenta zeroed out, time 153399.80 +Momenta zeroed out, time 153599.80 +Momenta zeroed out, time 153799.80 +Velocities reset to random values, time 153999.80 +Momenta zeroed out, time 153999.80 +Momenta zeroed out, time 154199.80 +Momenta zeroed out, time 154399.80 +Momenta zeroed out, time 154599.80 +Momenta zeroed out, time 154799.80 +Momenta zeroed out, time 154999.80 +Momenta zeroed out, time 155199.80 +Momenta zeroed out, time 155399.80 +Momenta zeroed out, time 155599.80 +Momenta zeroed out, time 155799.80 +Velocities reset to random values, time 155999.80 +Momenta zeroed out, time 155999.80 +Momenta zeroed out, time 156199.80 +Momenta zeroed out, time 156399.80 +Momenta zeroed out, time 156599.80 +Momenta zeroed out, time 156799.80 +Momenta zeroed out, time 156999.80 +Momenta zeroed out, time 157199.80 +Momenta zeroed out, time 157399.80 +Momenta zeroed out, time 157599.80 +Momenta zeroed out, time 157799.80 +Velocities reset to random values, time 157999.80 +Momenta zeroed out, time 157999.80 +Momenta zeroed out, time 158199.80 +Momenta zeroed out, time 158399.80 +Momenta zeroed out, time 158599.80 +Momenta zeroed out, time 158799.80 +Momenta zeroed out, time 158999.80 +Momenta zeroed out, time 159199.80 +Momenta zeroed out, time 159399.80 +Momenta zeroed out, time 159599.80 +Momenta zeroed out, time 159799.80 +Velocities reset to random values, time 159999.80 +Momenta zeroed out, time 159999.80 +Momenta zeroed out, time 160199.80 +Momenta zeroed out, time 160399.80 +Momenta zeroed out, time 160599.80 +Momenta zeroed out, time 160799.80 +Momenta zeroed out, time 160999.80 +Momenta zeroed out, time 161199.80 +Momenta zeroed out, time 161399.80 +Momenta zeroed out, time 161599.80 +Momenta zeroed out, time 161799.80 +Velocities reset to random values, time 161999.80 +Momenta zeroed out, time 161999.80 +Momenta zeroed out, time 162199.80 +Momenta zeroed out, time 162399.80 +Momenta zeroed out, time 162599.80 +Momenta zeroed out, time 162799.80 +Momenta zeroed out, time 162999.80 +Momenta zeroed out, time 163199.80 +Momenta zeroed out, time 163399.80 +Momenta zeroed out, time 163599.80 +Momenta zeroed out, time 163799.80 +Velocities reset to random values, time 163999.80 +Momenta zeroed out, time 163999.80 +Momenta zeroed out, time 164199.80 +Momenta zeroed out, time 164399.80 +Momenta zeroed out, time 164599.80 +Momenta zeroed out, time 164799.80 +Momenta zeroed out, time 164999.80 + acceleration/energy drift too large 4.78866517478933 + 19.4195863520427 split increased to 2 itime 825272 + itsplit 1 +Momenta zeroed out, time 165199.80 +Momenta zeroed out, time 165399.80 +Momenta zeroed out, time 165599.80 +Momenta zeroed out, time 165799.80 +Velocities reset to random values, time 165999.80 +Momenta zeroed out, time 165999.80 +Momenta zeroed out, time 166199.80 +Momenta zeroed out, time 166399.80 +Momenta zeroed out, time 166599.80 +Momenta zeroed out, time 166799.80 +Momenta zeroed out, time 166999.80 +Momenta zeroed out, time 167199.80 +Momenta zeroed out, time 167399.80 +Momenta zeroed out, time 167599.80 +Momenta zeroed out, time 167799.80 +Velocities reset to random values, time 167999.80 +Momenta zeroed out, time 167999.80 +Momenta zeroed out, time 168199.80 +Momenta zeroed out, time 168399.80 +Momenta zeroed out, time 168599.80 +Momenta zeroed out, time 168799.80 +Momenta zeroed out, time 168999.80 +Momenta zeroed out, time 169199.80 +Momenta zeroed out, time 169399.80 +Momenta zeroed out, time 169599.80 +Momenta zeroed out, time 169799.80 +Velocities reset to random values, time 169999.80 +Momenta zeroed out, time 169999.80 +Momenta zeroed out, time 170199.80 +Momenta zeroed out, time 170399.80 +Momenta zeroed out, time 170599.80 +Momenta zeroed out, time 170799.80 +Momenta zeroed out, time 170999.80 +Momenta zeroed out, time 171199.80 +Momenta zeroed out, time 171399.80 +Momenta zeroed out, time 171599.80 +Momenta zeroed out, time 171799.80 +Velocities reset to random values, time 171999.80 +Momenta zeroed out, time 171999.80 +Momenta zeroed out, time 172199.80 +Momenta zeroed out, time 172399.80 +Momenta zeroed out, time 172599.80 +Momenta zeroed out, time 172799.80 +Momenta zeroed out, time 172999.80 +Momenta zeroed out, time 173199.80 +Momenta zeroed out, time 173399.80 +Momenta zeroed out, time 173599.80 +Momenta zeroed out, time 173799.80 +Velocities reset to random values, time 173999.80 +Momenta zeroed out, time 173999.80 +Momenta zeroed out, time 174199.80 +Momenta zeroed out, time 174399.80 +Momenta zeroed out, time 174599.80 +Momenta zeroed out, time 174799.80 +Momenta zeroed out, time 174999.80 +Momenta zeroed out, time 175199.80 +Momenta zeroed out, time 175399.80 +Momenta zeroed out, time 175599.80 +Momenta zeroed out, time 175799.80 +Velocities reset to random values, time 175999.80 +Momenta zeroed out, time 175999.80 +Momenta zeroed out, time 176199.80 +Momenta zeroed out, time 176399.80 +Momenta zeroed out, time 176599.80 +Momenta zeroed out, time 176799.80 +Momenta zeroed out, time 176999.80 +Momenta zeroed out, time 177199.80 +Momenta zeroed out, time 177399.80 +Momenta zeroed out, time 177599.80 +Momenta zeroed out, time 177799.80 +Velocities reset to random values, time 177999.80 +Momenta zeroed out, time 177999.80 +Momenta zeroed out, time 178199.80 +Momenta zeroed out, time 178399.80 +Momenta zeroed out, time 178599.80 +Momenta zeroed out, time 178799.80 +Momenta zeroed out, time 178999.80 +Momenta zeroed out, time 179199.80 +Momenta zeroed out, time 179399.80 +Momenta zeroed out, time 179599.80 +Momenta zeroed out, time 179799.80 +Velocities reset to random values, time 179999.80 +Momenta zeroed out, time 179999.80 +Momenta zeroed out, time 180199.80 +Momenta zeroed out, time 180399.80 +Momenta zeroed out, time 180599.80 +Momenta zeroed out, time 180799.80 +Momenta zeroed out, time 180999.80 +Momenta zeroed out, time 181199.80 +Momenta zeroed out, time 181399.80 +Momenta zeroed out, time 181599.80 +Momenta zeroed out, time 181799.80 +Velocities reset to random values, time 181999.80 +Momenta zeroed out, time 181999.80 +Momenta zeroed out, time 182199.80 +Momenta zeroed out, time 182399.80 +Momenta zeroed out, time 182599.80 +Momenta zeroed out, time 182799.80 +Momenta zeroed out, time 182999.80 +Momenta zeroed out, time 183199.80 +Momenta zeroed out, time 183399.80 +Momenta zeroed out, time 183599.80 +Momenta zeroed out, time 183799.80 +Velocities reset to random values, time 183999.80 +Momenta zeroed out, time 183999.80 +Momenta zeroed out, time 184199.80 +Momenta zeroed out, time 184399.80 +Momenta zeroed out, time 184599.80 +Momenta zeroed out, time 184799.80 +Momenta zeroed out, time 184999.80 +Momenta zeroed out, time 185199.80 +Momenta zeroed out, time 185399.80 +Momenta zeroed out, time 185599.80 +Momenta zeroed out, time 185799.80 +Velocities reset to random values, time 185999.80 +Momenta zeroed out, time 185999.80 +Momenta zeroed out, time 186199.80 +Momenta zeroed out, time 186399.80 +Momenta zeroed out, time 186599.80 +Momenta zeroed out, time 186799.80 +Momenta zeroed out, time 186999.80 +Momenta zeroed out, time 187199.80 +Momenta zeroed out, time 187399.80 +Momenta zeroed out, time 187599.80 +Momenta zeroed out, time 187799.80 +Velocities reset to random values, time 187999.80 +Momenta zeroed out, time 187999.80 +Momenta zeroed out, time 188199.80 +Momenta zeroed out, time 188399.80 +Momenta zeroed out, time 188599.80 +Momenta zeroed out, time 188799.80 +Momenta zeroed out, time 188999.80 +Momenta zeroed out, time 189199.80 +Momenta zeroed out, time 189399.80 +Momenta zeroed out, time 189599.80 +Momenta zeroed out, time 189799.80 +Velocities reset to random values, time 189999.80 +Momenta zeroed out, time 189999.80 +Momenta zeroed out, time 190199.80 +Momenta zeroed out, time 190399.80 +Momenta zeroed out, time 190599.80 +Momenta zeroed out, time 190799.80 +Momenta zeroed out, time 190999.80 +Momenta zeroed out, time 191199.80 +Momenta zeroed out, time 191399.80 +Momenta zeroed out, time 191599.80 +Momenta zeroed out, time 191799.80 +Velocities reset to random values, time 191999.80 +Momenta zeroed out, time 191999.80 +Momenta zeroed out, time 192199.80 +Momenta zeroed out, time 192399.80 +Momenta zeroed out, time 192599.80 +Momenta zeroed out, time 192799.80 +Momenta zeroed out, time 192999.80 +Momenta zeroed out, time 193199.80 +Momenta zeroed out, time 193399.80 +Momenta zeroed out, time 193599.80 +Momenta zeroed out, time 193799.80 +Velocities reset to random values, time 193999.80 +Momenta zeroed out, time 193999.80 +Momenta zeroed out, time 194199.80 +Momenta zeroed out, time 194399.80 +Momenta zeroed out, time 194599.80 +Momenta zeroed out, time 194799.80 +Momenta zeroed out, time 194999.80 +Momenta zeroed out, time 195199.80 +Momenta zeroed out, time 195399.80 +Momenta zeroed out, time 195599.80 +Momenta zeroed out, time 195799.80 +Velocities reset to random values, time 195999.80 +Momenta zeroed out, time 195999.80 +Momenta zeroed out, time 196199.80 +Momenta zeroed out, time 196399.80 +Momenta zeroed out, time 196599.80 +Momenta zeroed out, time 196799.80 +Momenta zeroed out, time 196999.80 +Momenta zeroed out, time 197199.80 +Momenta zeroed out, time 197399.80 +Momenta zeroed out, time 197599.80 +Momenta zeroed out, time 197799.80 +Velocities reset to random values, time 197999.80 +Momenta zeroed out, time 197999.80 +Momenta zeroed out, time 198199.80 +Momenta zeroed out, time 198399.80 +Momenta zeroed out, time 198599.80 +Momenta zeroed out, time 198799.80 +Momenta zeroed out, time 198999.80 +Momenta zeroed out, time 199199.80 +Momenta zeroed out, time 199399.80 +Momenta zeroed out, time 199599.80 +Momenta zeroed out, time 199799.80 +Velocities reset to random values, time 199999.80 +Momenta zeroed out, time 199999.80 + + +=================================== Timing =================================== + + MD calculations setup: 1.17188E-02 + Energy & gradient evaluation: 3.77336E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 4.10297E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 416.281250000000 sec diff --git a/examples/unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD_000.rst b/examples/unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD_000.rst new file mode 100644 index 0000000..193666b --- /dev/null +++ b/examples/unres/new/MD/Berendsen/ff_1l2y/1L2Y_MD_000.rst @@ -0,0 +1,90 @@ + 200000.000002666 33.5018510777777 -26.3836394016049 + 7.11821167617278 300.000000000000 + 0.00000E+00 0.00000E+00 0.00000E+00 + -0.11994E+00 0.62000E-01 -0.17655E+00 + -0.62664E-01 -0.14404E+00 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199.80 +Momenta zeroed out, time 399.80 +Momenta zeroed out, time 599.80 +Momenta zeroed out, time 799.80 +Momenta zeroed out, time 999.80 +Momenta zeroed out, time 1199.80 +Momenta zeroed out, time 1399.80 +Momenta zeroed out, time 1599.80 +Momenta zeroed out, time 1799.80 +Velocities reset to random values, time 1999.80 +Momenta zeroed out, time 1999.80 +Momenta zeroed out, time 2199.80 +Momenta zeroed out, time 2399.80 +Momenta zeroed out, time 2599.80 +Momenta zeroed out, time 2799.80 +Momenta zeroed out, time 2999.80 +Momenta zeroed out, time 3199.80 +Momenta zeroed out, time 3399.80 +Momenta zeroed out, time 3599.80 +Momenta zeroed out, time 3799.80 +Velocities reset to random values, time 3999.80 +Momenta zeroed out, time 3999.80 +Momenta zeroed out, time 4199.80 +Momenta zeroed out, time 4399.80 +Momenta zeroed out, time 4599.80 +Momenta zeroed out, time 4799.80 +Momenta zeroed out, time 4999.80 +Momenta zeroed out, time 5199.80 +Momenta zeroed out, time 5399.80 +Momenta zeroed out, time 5599.80 +Momenta zeroed out, time 5799.80 +Velocities reset to random values, time 5999.80 +Momenta zeroed out, time 5999.80 +Momenta zeroed out, time 6199.80 +Momenta zeroed out, time 6399.80 +Momenta zeroed out, time 6599.80 +Momenta zeroed out, time 6799.80 +Momenta zeroed out, time 6999.80 +Momenta zeroed out, time 7199.80 +Momenta zeroed out, time 7399.80 +Momenta zeroed out, time 7599.80 +Momenta zeroed out, time 7799.80 +Velocities reset to random values, time 7999.80 +Momenta zeroed out, time 7999.80 +Momenta zeroed out, time 8199.80 +Momenta zeroed out, time 8399.80 +Momenta zeroed out, time 8599.80 +Momenta zeroed out, time 8799.80 +Momenta zeroed out, time 8999.80 +Momenta zeroed out, time 9199.80 +Momenta zeroed out, time 9399.80 +Momenta zeroed out, time 9599.80 +Momenta zeroed out, time 9799.80 +Velocities reset to random values, time 9999.80 +Momenta zeroed out, time 9999.80 +Momenta zeroed out, time 10199.80 +Momenta zeroed out, time 10399.80 +Momenta zeroed out, time 10599.80 +Momenta zeroed out, time 10799.80 +Momenta zeroed out, time 10999.80 +Momenta zeroed out, time 11199.80 +Momenta zeroed out, time 11399.80 +Momenta zeroed out, time 11599.80 +Momenta zeroed out, time 11799.80 +Velocities reset to random values, time 11999.80 +Momenta zeroed out, time 11999.80 +Momenta zeroed out, time 12199.80 +Momenta zeroed out, time 12399.80 +Momenta zeroed out, time 12599.80 +Momenta zeroed out, time 12799.80 +Momenta zeroed out, time 12999.80 +Momenta zeroed out, time 13199.80 +Momenta zeroed out, time 13399.80 +Momenta zeroed out, time 13599.80 +Momenta zeroed out, time 13799.80 +Velocities reset to random values, time 13999.80 +Momenta zeroed out, time 13999.80 +Momenta zeroed out, time 14199.80 +Momenta zeroed out, time 14399.80 +Momenta zeroed out, time 14599.80 +Momenta zeroed out, time 14799.80 +Momenta zeroed out, time 14999.80 +Momenta zeroed out, time 15199.80 +Momenta zeroed out, time 15399.80 +Momenta zeroed out, time 15599.80 +Momenta zeroed out, time 15799.80 +Velocities reset to random values, time 15999.80 +Momenta zeroed out, time 15999.80 +Momenta zeroed out, time 16199.80 +Momenta zeroed out, time 16399.80 +Momenta zeroed out, time 16599.80 +Momenta zeroed out, time 16799.80 +Momenta zeroed out, time 16999.80 +Momenta zeroed out, time 17199.80 +Momenta zeroed out, time 17399.80 +Momenta zeroed out, time 17599.80 +Momenta zeroed out, time 17799.80 +Velocities reset to random values, time 17999.80 +Momenta zeroed out, time 17999.80 +Momenta zeroed out, time 18199.80 +Momenta zeroed out, time 18399.80 +Momenta zeroed out, time 18599.80 +Momenta zeroed out, time 18799.80 +Momenta zeroed out, time 18999.80 +Momenta zeroed out, time 19199.80 +Momenta zeroed out, time 19399.80 +Momenta zeroed out, time 19599.80 +Momenta zeroed out, time 19799.80 +Velocities reset to random values, time 19999.80 +Momenta zeroed out, time 19999.80 +Momenta zeroed out, time 20199.80 +Momenta zeroed out, time 20399.80 +Momenta zeroed out, time 20599.80 +Momenta zeroed out, time 20799.80 +Momenta zeroed out, time 20999.80 +Momenta zeroed out, time 21199.80 +Momenta zeroed out, time 21399.80 +Momenta zeroed out, time 21599.80 +Momenta zeroed out, time 21799.80 +Velocities reset to random values, time 21999.80 +Momenta zeroed out, time 21999.80 +Momenta zeroed out, time 22199.80 +Momenta zeroed out, time 22399.80 +Momenta zeroed out, time 22599.80 +Momenta zeroed out, time 22799.80 +Momenta zeroed out, time 22999.80 +Momenta zeroed out, time 23199.80 +Momenta zeroed out, time 23399.80 +Momenta zeroed out, time 23599.80 +Momenta zeroed out, time 23799.80 +Velocities reset to random values, time 23999.80 +Momenta zeroed out, time 23999.80 +Momenta zeroed out, time 24199.80 +Momenta zeroed out, time 24399.80 +Momenta zeroed out, time 24599.80 +Momenta zeroed out, time 24799.80 +Momenta zeroed out, time 24999.80 +Momenta zeroed out, time 25199.80 +Momenta zeroed out, time 25399.80 +Momenta zeroed out, time 25599.80 +Momenta zeroed out, time 25799.80 +Velocities reset to random values, time 25999.80 +Momenta zeroed out, time 25999.80 +Momenta zeroed out, time 26199.80 +Momenta zeroed out, time 26399.80 +Momenta zeroed out, time 26599.80 +Momenta zeroed out, time 26799.80 +Momenta zeroed out, time 26999.80 +Momenta zeroed out, time 27199.80 +Momenta zeroed out, time 27399.80 +Momenta zeroed out, time 27599.80 +Momenta zeroed out, time 27799.80 +Velocities reset to random values, time 27999.80 +Momenta zeroed out, time 27999.80 +Momenta zeroed out, time 28199.80 +Momenta zeroed out, time 28399.80 +Momenta zeroed out, time 28599.80 +Momenta zeroed out, time 28799.80 +Momenta zeroed out, time 28999.80 +Momenta zeroed out, time 29199.80 +Momenta zeroed out, time 29399.80 +Momenta zeroed out, time 29599.80 +Momenta zeroed out, time 29799.80 +Velocities reset to random values, time 29999.80 +Momenta zeroed out, time 29999.80 +Momenta zeroed out, time 30199.80 +Momenta zeroed out, time 30399.80 +Momenta zeroed out, time 30599.80 +Momenta zeroed out, time 30799.80 +Momenta zeroed out, time 30999.80 +Momenta zeroed out, time 31199.80 +Momenta zeroed out, time 31399.80 +Momenta zeroed out, time 31599.80 +Momenta zeroed out, time 31799.80 +Velocities reset to random values, time 31999.80 +Momenta zeroed out, time 31999.80 +Momenta zeroed out, time 32199.80 +Momenta zeroed out, time 32399.80 +Momenta zeroed out, time 32599.80 +Momenta zeroed out, time 32799.80 +Momenta zeroed out, time 32999.80 +Momenta zeroed out, time 33199.80 +Momenta zeroed out, time 33399.80 +Momenta zeroed out, time 33599.80 +Momenta zeroed out, time 33799.80 +Velocities reset to random values, time 33999.80 +Momenta zeroed out, time 33999.80 +Momenta zeroed out, time 34199.80 +Momenta zeroed out, time 34399.80 +Momenta zeroed out, time 34599.80 +Momenta zeroed out, time 34799.80 +Momenta zeroed out, time 34999.80 +Momenta zeroed out, time 35199.80 +Momenta zeroed out, time 35399.80 +Momenta zeroed out, time 35599.80 +Momenta zeroed out, time 35799.80 +Velocities reset to random values, time 35999.80 +Momenta zeroed out, time 35999.80 +Momenta zeroed out, time 36199.80 +Momenta zeroed out, time 36399.80 +Momenta zeroed out, time 36599.80 +Momenta zeroed out, time 36799.80 +Momenta zeroed out, time 36999.80 +Momenta zeroed out, time 37199.80 +Momenta zeroed out, time 37399.80 +Momenta zeroed out, time 37599.80 +Momenta zeroed out, time 37799.80 +Velocities reset to random values, time 37999.80 +Momenta zeroed out, time 37999.80 +Momenta zeroed out, time 38199.80 +Momenta zeroed out, time 38399.80 +Momenta zeroed out, time 38599.80 +Momenta zeroed out, time 38799.80 +Momenta zeroed out, time 38999.80 +Momenta zeroed out, time 39199.80 +Momenta zeroed out, time 39399.80 +Momenta zeroed out, time 39599.80 +Momenta zeroed out, time 39799.80 +Velocities reset to random values, time 39999.80 +Momenta zeroed out, time 39999.80 +Momenta zeroed out, time 40199.80 +Momenta zeroed out, time 40399.80 +Momenta zeroed out, time 40599.80 +Momenta zeroed out, time 40799.80 +Momenta zeroed out, time 40999.80 +Momenta zeroed out, time 41199.80 +Momenta zeroed out, time 41399.80 +Momenta zeroed out, time 41599.80 +Momenta zeroed out, time 41799.80 +Velocities reset to random values, time 41999.80 +Momenta zeroed out, time 41999.80 +Momenta zeroed out, time 42199.80 +Momenta zeroed out, time 42399.80 +Momenta zeroed out, time 42599.80 +Momenta zeroed out, time 42799.80 +Momenta zeroed out, time 42999.80 +Momenta zeroed out, time 43199.80 +Momenta zeroed out, time 43399.80 +Momenta zeroed out, time 43599.80 +Momenta zeroed out, time 43799.80 +Velocities reset to random values, time 43999.80 +Momenta zeroed out, time 43999.80 +Momenta zeroed out, time 44199.80 +Momenta zeroed out, time 44399.80 +Momenta zeroed out, time 44599.80 +Momenta zeroed out, time 44799.80 +Momenta zeroed out, time 44999.80 +Momenta zeroed out, time 45199.80 +Momenta zeroed out, time 45399.80 +Momenta zeroed out, time 45599.80 +Momenta zeroed out, time 45799.80 +Velocities reset to random values, time 45999.80 +Momenta zeroed out, time 45999.80 +Momenta zeroed out, time 46199.80 +Momenta zeroed out, time 46399.80 +Momenta zeroed out, time 46599.80 +Momenta zeroed out, time 46799.80 +Momenta zeroed out, time 46999.80 +Momenta zeroed out, time 47199.80 +Momenta zeroed out, time 47399.80 +Momenta zeroed out, time 47599.80 +Momenta zeroed out, time 47799.80 +Velocities reset to random values, time 47999.80 +Momenta zeroed out, time 47999.80 +Momenta zeroed out, time 48199.80 +Momenta zeroed out, time 48399.80 +Momenta zeroed out, time 48599.80 +Momenta zeroed out, time 48799.80 +Momenta zeroed out, time 48999.80 +Momenta zeroed out, time 49199.80 +Momenta zeroed out, time 49399.80 +Momenta zeroed out, time 49599.80 +Momenta zeroed out, time 49799.80 +Velocities reset to random values, time 49999.80 +Momenta zeroed out, time 49999.80 +Momenta zeroed out, time 50199.80 +Momenta zeroed out, time 50399.80 +Momenta zeroed out, time 50599.80 +Momenta zeroed out, time 50799.80 +Momenta zeroed out, time 50999.80 +Momenta zeroed out, time 51199.80 +Momenta zeroed out, time 51399.80 +Momenta zeroed out, time 51599.80 +Momenta zeroed out, time 51799.80 +Velocities reset to random values, time 51999.80 +Momenta zeroed out, time 51999.80 +Momenta zeroed out, time 52199.80 +Momenta zeroed out, time 52399.80 +Momenta zeroed out, time 52599.80 +Momenta zeroed out, time 52799.80 +Momenta zeroed out, time 52999.80 +Momenta zeroed out, time 53199.80 +Momenta zeroed out, time 53399.80 +Momenta zeroed out, time 53599.80 +Momenta zeroed out, time 53799.80 +Velocities reset to random values, time 53999.80 +Momenta zeroed out, time 53999.80 +Momenta zeroed out, time 54199.80 +Momenta zeroed out, time 54399.80 +Momenta zeroed out, time 54599.80 +Momenta zeroed out, time 54799.80 +Momenta zeroed out, time 54999.80 +Momenta zeroed out, time 55199.80 +Momenta zeroed out, time 55399.80 +Momenta zeroed out, time 55599.80 +Momenta zeroed out, time 55799.80 +Velocities reset to random values, time 55999.80 +Momenta zeroed out, time 55999.80 +Momenta zeroed out, time 56199.80 +Momenta zeroed out, time 56399.80 +Momenta zeroed out, time 56599.80 +Momenta zeroed out, time 56799.80 +Momenta zeroed out, time 56999.80 +Momenta zeroed out, time 57199.80 +Momenta zeroed out, time 57399.80 +Momenta zeroed out, time 57599.80 +Momenta zeroed out, time 57799.80 +Velocities reset to random values, time 57999.80 +Momenta zeroed out, time 57999.80 +Momenta zeroed out, time 58199.80 +Momenta zeroed out, time 58399.80 +Momenta zeroed out, time 58599.80 +Momenta zeroed out, time 58799.80 +Momenta zeroed out, time 58999.80 +Momenta zeroed out, time 59199.80 +Momenta zeroed out, time 59399.80 +Momenta zeroed out, time 59599.80 +Momenta zeroed out, time 59799.80 +Velocities reset to random values, time 59999.80 +Momenta zeroed out, time 59999.80 +Momenta zeroed out, time 60199.80 +Momenta zeroed out, time 60399.80 +Momenta zeroed out, time 60599.80 +Momenta zeroed out, time 60799.80 +Momenta zeroed out, time 60999.80 +Momenta zeroed out, time 61199.80 +Momenta zeroed out, time 61399.80 +Momenta zeroed out, time 61599.80 +Momenta zeroed out, time 61799.80 +Velocities reset to random values, time 61999.80 +Momenta zeroed out, time 61999.80 +Momenta zeroed out, time 62199.80 +Momenta zeroed out, time 62399.80 +Momenta zeroed out, time 62599.80 +Momenta zeroed out, time 62799.80 +Momenta zeroed out, time 62999.80 +Momenta zeroed out, time 63199.80 +Momenta zeroed out, time 63399.80 +Momenta zeroed out, time 63599.80 +Momenta zeroed out, time 63799.80 +Velocities reset to random values, time 63999.80 +Momenta zeroed out, time 63999.80 +Momenta zeroed out, time 64199.80 +Momenta zeroed out, time 64399.80 +Momenta zeroed out, time 64599.80 +Momenta zeroed out, time 64799.80 +Momenta zeroed out, time 64999.80 +Momenta zeroed out, time 65199.80 +Momenta zeroed out, time 65399.80 +Momenta zeroed out, time 65599.80 +Momenta zeroed out, time 65799.80 +Velocities reset to random values, time 65999.80 +Momenta zeroed out, time 65999.80 +Momenta zeroed out, time 66199.80 +Momenta zeroed out, time 66399.80 +Momenta zeroed out, time 66599.80 +Momenta zeroed out, time 66799.80 +Momenta zeroed out, time 66999.80 +Momenta zeroed out, time 67199.80 +Momenta zeroed out, time 67399.80 +Momenta zeroed out, time 67599.80 +Momenta zeroed out, time 67799.80 +Velocities reset to random values, time 67999.80 +Momenta zeroed out, time 67999.80 +Momenta zeroed out, time 68199.80 +Momenta zeroed out, time 68399.80 +Momenta zeroed out, time 68599.80 +Momenta zeroed out, time 68799.80 +Momenta zeroed out, time 68999.80 +Momenta zeroed out, time 69199.80 +Momenta zeroed out, time 69399.80 +Momenta zeroed out, time 69599.80 +Momenta zeroed out, time 69799.80 +Velocities reset to random values, time 69999.80 +Momenta zeroed out, time 69999.80 +Momenta zeroed out, time 70199.80 +Momenta zeroed out, time 70399.80 +Momenta zeroed out, time 70599.80 +Momenta zeroed out, time 70799.80 +Momenta zeroed out, time 70999.80 +Momenta zeroed out, time 71199.80 +Momenta zeroed out, time 71399.80 +Momenta zeroed out, time 71599.80 +Momenta zeroed out, time 71799.80 +Velocities reset to random values, time 71999.80 +Momenta zeroed out, time 71999.80 +Momenta zeroed out, time 72199.80 +Momenta zeroed out, time 72399.80 +Momenta zeroed out, time 72599.80 +Momenta zeroed out, time 72799.80 +Momenta zeroed out, time 72999.80 +Momenta zeroed out, time 73199.80 +Momenta zeroed out, time 73399.80 +Momenta zeroed out, time 73599.80 +Momenta zeroed out, time 73799.80 +Velocities reset to random values, time 73999.80 +Momenta zeroed out, time 73999.80 +Momenta zeroed out, time 74199.80 +Momenta zeroed out, time 74399.80 +Momenta zeroed out, time 74599.80 +Momenta zeroed out, time 74799.80 +Momenta zeroed out, time 74999.80 +Momenta zeroed out, time 75199.80 +Momenta zeroed out, time 75399.80 +Momenta zeroed out, time 75599.80 +Momenta zeroed out, time 75799.80 +Velocities reset to random values, time 75999.80 +Momenta zeroed out, time 75999.80 +Momenta zeroed out, time 76199.80 +Momenta zeroed out, time 76399.80 +Momenta zeroed out, time 76599.80 +Momenta zeroed out, time 76799.80 +Momenta zeroed out, time 76999.80 +Momenta zeroed out, time 77199.80 +Momenta zeroed out, time 77399.80 +Momenta zeroed out, time 77599.80 +Momenta zeroed out, time 77799.80 +Velocities reset to random values, time 77999.80 +Momenta zeroed out, time 77999.80 +Momenta zeroed out, time 78199.80 +Momenta zeroed out, time 78399.80 +Momenta zeroed out, time 78599.80 +Momenta zeroed out, time 78799.80 +Momenta zeroed out, time 78999.80 +Momenta zeroed out, time 79199.80 +Momenta zeroed out, time 79399.80 +Momenta zeroed out, time 79599.80 +Momenta zeroed out, time 79799.80 +Velocities reset to random values, time 79999.80 +Momenta zeroed out, time 79999.80 +Momenta zeroed out, time 80199.80 +Momenta zeroed out, time 80399.80 +Momenta zeroed out, time 80599.80 +Momenta zeroed out, time 80799.80 +Momenta zeroed out, time 80999.80 +Momenta zeroed out, time 81199.80 +Momenta zeroed out, time 81399.80 +Momenta zeroed out, time 81599.80 +Momenta zeroed out, time 81799.80 +Velocities reset to random values, time 81999.80 +Momenta zeroed out, time 81999.80 +Momenta zeroed out, time 82199.80 +Momenta zeroed out, time 82399.80 +Momenta zeroed out, time 82599.80 +Momenta zeroed out, time 82799.80 +Momenta zeroed out, time 82999.80 +Momenta zeroed out, time 83199.80 +Momenta zeroed out, time 83399.80 +Momenta zeroed out, time 83599.80 +Momenta zeroed out, time 83799.80 +Velocities reset to random values, time 83999.80 +Momenta zeroed out, time 83999.80 +Momenta zeroed out, time 84199.80 +Momenta zeroed out, time 84399.80 +Momenta zeroed out, time 84599.80 +Momenta zeroed out, time 84799.80 +Momenta zeroed out, time 84999.80 +Momenta zeroed out, time 85199.80 +Momenta zeroed out, time 85399.80 +Momenta zeroed out, time 85599.80 +Momenta zeroed out, time 85799.80 +Velocities reset to random values, time 85999.80 +Momenta zeroed out, time 85999.80 +Momenta zeroed out, time 86199.80 +Momenta zeroed out, time 86399.80 +Momenta zeroed out, time 86599.80 +Momenta zeroed out, time 86799.80 +Momenta zeroed out, time 86999.80 +Momenta zeroed out, time 87199.80 +Momenta zeroed out, time 87399.80 +Momenta zeroed out, time 87599.80 +Momenta zeroed out, time 87799.80 +Velocities reset to random values, time 87999.80 +Momenta zeroed out, time 87999.80 +Momenta zeroed out, time 88199.80 +Momenta zeroed out, time 88399.80 +Momenta zeroed out, time 88599.80 +Momenta zeroed out, time 88799.80 +Momenta zeroed out, time 88999.80 +Momenta zeroed out, time 89199.80 +Momenta zeroed out, time 89399.80 +Momenta zeroed out, time 89599.80 +Momenta zeroed out, time 89799.80 +Velocities reset to random values, time 89999.80 +Momenta zeroed out, time 89999.80 +Momenta zeroed out, time 90199.80 +Momenta zeroed out, time 90399.80 +Momenta zeroed out, time 90599.80 +Momenta zeroed out, time 90799.80 +Momenta zeroed out, time 90999.80 +Momenta zeroed out, time 91199.80 +Momenta zeroed out, time 91399.80 +Momenta zeroed out, time 91599.80 +Momenta zeroed out, time 91799.80 +Velocities reset to random values, time 91999.80 +Momenta zeroed out, time 91999.80 +Momenta zeroed out, time 92199.80 +Momenta zeroed out, time 92399.80 +Momenta zeroed out, time 92599.80 +Momenta zeroed out, time 92799.80 +Momenta zeroed out, time 92999.80 +Momenta zeroed out, time 93199.80 +Momenta zeroed out, time 93399.80 +Momenta zeroed out, time 93599.80 +Momenta zeroed out, time 93799.80 +Velocities reset to random values, time 93999.80 +Momenta zeroed out, time 93999.80 +Momenta zeroed out, time 94199.80 +Momenta zeroed out, time 94399.80 +Momenta zeroed out, time 94599.80 +Momenta zeroed out, time 94799.80 +Momenta zeroed out, time 94999.80 +Momenta zeroed out, time 95199.80 +Momenta zeroed out, time 95399.80 +Momenta zeroed out, time 95599.80 +Momenta zeroed out, time 95799.80 +Velocities reset to random values, time 95999.80 +Momenta zeroed out, time 95999.80 +Momenta zeroed out, time 96199.80 +Momenta zeroed out, time 96399.80 +Momenta zeroed out, time 96599.80 +Momenta zeroed out, time 96799.80 +Momenta zeroed out, time 96999.80 +Momenta zeroed out, time 97199.80 +Momenta zeroed out, time 97399.80 +Momenta zeroed out, time 97599.80 +Momenta zeroed out, time 97799.80 +Velocities reset to random values, time 97999.80 +Momenta zeroed out, time 97999.80 +Momenta zeroed out, time 98199.80 +Momenta zeroed out, time 98399.80 +Momenta zeroed out, time 98599.80 +Momenta zeroed out, time 98799.80 +Momenta zeroed out, time 98999.80 +Momenta zeroed out, time 99199.80 +Momenta zeroed out, time 99399.80 +Momenta zeroed out, time 99599.80 +Momenta zeroed out, time 99799.80 +Velocities reset to random values, time 99999.80 +Momenta zeroed out, time 99999.80 +Momenta zeroed out, time 100199.80 +Momenta zeroed out, time 100399.80 +Momenta zeroed out, time 100599.80 +Momenta zeroed out, time 100799.80 +Momenta zeroed out, time 100999.80 +Momenta zeroed out, time 101199.80 +Momenta zeroed out, time 101399.80 +Momenta zeroed out, time 101599.80 +Momenta zeroed out, time 101799.80 +Velocities reset to random values, time 101999.80 +Momenta zeroed out, time 101999.80 +Momenta zeroed out, time 102199.80 +Momenta zeroed out, time 102399.80 +Momenta zeroed out, time 102599.80 +Momenta zeroed out, time 102799.80 +Momenta zeroed out, time 102999.80 +Momenta zeroed out, time 103199.80 +Momenta zeroed out, time 103399.80 +Momenta zeroed out, time 103599.80 +Momenta zeroed out, time 103799.80 +Velocities reset to random values, time 103999.80 +Momenta zeroed out, time 103999.80 +Momenta zeroed out, time 104199.80 +Momenta zeroed out, time 104399.80 +Momenta zeroed out, time 104599.80 +Momenta zeroed out, time 104799.80 +Momenta zeroed out, time 104999.80 +Momenta zeroed out, time 105199.80 +Momenta zeroed out, time 105399.80 +Momenta zeroed out, time 105599.80 +Momenta zeroed out, time 105799.80 +Velocities reset to random values, time 105999.80 +Momenta zeroed out, time 105999.80 +Momenta zeroed out, time 106199.80 +Momenta zeroed out, time 106399.80 +Momenta zeroed out, time 106599.80 +Momenta zeroed out, time 106799.80 +Momenta zeroed out, time 106999.80 +Momenta zeroed out, time 107199.80 +Momenta zeroed out, time 107399.80 +Momenta zeroed out, time 107599.80 +Momenta zeroed out, time 107799.80 +Velocities reset to random values, time 107999.80 +Momenta zeroed out, time 107999.80 +Momenta zeroed out, time 108199.80 +Momenta zeroed out, time 108399.80 +Momenta zeroed out, time 108599.80 +Momenta zeroed out, time 108799.80 +Momenta zeroed out, time 108999.80 +Momenta zeroed out, time 109199.80 +Momenta zeroed out, time 109399.80 +Momenta zeroed out, time 109599.80 +Momenta zeroed out, time 109799.80 +Velocities reset to random values, time 109999.80 +Momenta zeroed out, time 109999.80 +Momenta zeroed out, time 110199.80 +Momenta zeroed out, time 110399.80 +Momenta zeroed out, time 110599.80 +Momenta zeroed out, time 110799.80 +Momenta zeroed out, time 110999.80 +Momenta zeroed out, time 111199.80 +Momenta zeroed out, time 111399.80 +Momenta zeroed out, time 111599.80 +Momenta zeroed out, time 111799.80 +Velocities reset to random values, time 111999.80 +Momenta zeroed out, time 111999.80 +Momenta zeroed out, time 112199.80 +Momenta zeroed out, time 112399.80 +Momenta zeroed out, time 112599.80 +Momenta zeroed out, time 112799.80 +Momenta zeroed out, time 112999.80 +Momenta zeroed out, time 113199.80 +Momenta zeroed out, time 113399.80 +Momenta zeroed out, time 113599.80 +Momenta zeroed out, time 113799.80 +Velocities reset to random values, time 113999.80 +Momenta zeroed out, time 113999.80 +Momenta zeroed out, time 114199.80 +Momenta zeroed out, time 114399.80 +Momenta zeroed out, time 114599.80 +Momenta zeroed out, time 114799.80 +Momenta zeroed out, time 114999.80 +Momenta zeroed out, time 115199.80 +Momenta zeroed out, time 115399.80 +Momenta zeroed out, time 115599.80 +Momenta zeroed out, time 115799.80 +Velocities reset to random values, time 115999.80 +Momenta zeroed out, time 115999.80 +Momenta zeroed out, time 116199.80 +Momenta zeroed out, time 116399.80 +Momenta zeroed out, time 116599.80 +Momenta zeroed out, time 116799.80 +Momenta zeroed out, time 116999.80 +Momenta zeroed out, time 117199.80 +Momenta zeroed out, time 117399.80 +Momenta zeroed out, time 117599.80 +Momenta zeroed out, time 117799.80 +Velocities reset to random values, time 117999.80 +Momenta zeroed out, time 117999.80 +Momenta zeroed out, time 118199.80 +Momenta zeroed out, time 118399.80 +Momenta zeroed out, time 118599.80 +Momenta zeroed out, time 118799.80 +Momenta zeroed out, time 118999.80 +Momenta zeroed out, time 119199.80 +Momenta zeroed out, time 119399.80 +Momenta zeroed out, time 119599.80 +Momenta zeroed out, time 119799.80 +Velocities reset to random values, time 119999.80 +Momenta zeroed out, time 119999.80 +Momenta zeroed out, time 120199.80 +Momenta zeroed out, time 120399.80 +Momenta zeroed out, time 120599.80 +Momenta zeroed out, time 120799.80 +Momenta zeroed out, time 120999.80 +Momenta zeroed out, time 121199.80 +Momenta zeroed out, time 121399.80 +Momenta zeroed out, time 121599.80 +Momenta zeroed out, time 121799.80 +Velocities reset to random values, time 121999.80 +Momenta zeroed out, time 121999.80 +Momenta zeroed out, time 122199.80 +Momenta zeroed out, time 122399.80 +Momenta zeroed out, time 122599.80 +Momenta zeroed out, time 122799.80 +Momenta zeroed out, time 122999.80 +Momenta zeroed out, time 123199.80 +Momenta zeroed out, time 123399.80 +Momenta zeroed out, time 123599.80 +Momenta zeroed out, time 123799.80 +Velocities reset to random values, time 123999.80 +Momenta zeroed out, time 123999.80 +Momenta zeroed out, time 124199.80 +Momenta zeroed out, time 124399.80 +Momenta zeroed out, time 124599.80 +Momenta zeroed out, time 124799.80 +Momenta zeroed out, time 124999.80 +Momenta zeroed out, time 125199.80 +Momenta zeroed out, time 125399.80 +Momenta zeroed out, time 125599.80 +Momenta zeroed out, time 125799.80 +Velocities reset to random values, time 125999.80 +Momenta zeroed out, time 125999.80 +Momenta zeroed out, time 126199.80 +Momenta zeroed out, time 126399.80 +Momenta zeroed out, time 126599.80 +Momenta zeroed out, time 126799.80 +Momenta zeroed out, time 126999.80 +Momenta zeroed out, time 127199.80 +Momenta zeroed out, time 127399.80 +Momenta zeroed out, time 127599.80 +Momenta zeroed out, time 127799.80 +Velocities reset to random values, time 127999.80 +Momenta zeroed out, time 127999.80 +Momenta zeroed out, time 128199.80 +Momenta zeroed out, time 128399.80 +Momenta zeroed out, time 128599.80 +Momenta zeroed out, time 128799.80 +Momenta zeroed out, time 128999.80 +Momenta zeroed out, time 129199.80 +Momenta zeroed out, time 129399.80 +Momenta zeroed out, time 129599.80 +Momenta zeroed out, time 129799.80 +Velocities reset to random values, time 129999.80 +Momenta zeroed out, time 129999.80 +Momenta zeroed out, time 130199.80 +Momenta zeroed out, time 130399.80 +Momenta zeroed out, time 130599.80 +Momenta zeroed out, time 130799.80 +Momenta zeroed out, time 130999.80 +Momenta zeroed out, time 131199.80 +Momenta zeroed out, time 131399.80 +Momenta zeroed out, time 131599.80 +Momenta zeroed out, time 131799.80 +Velocities reset to random values, time 131999.80 +Momenta zeroed out, time 131999.80 +Momenta zeroed out, time 132199.80 +Momenta zeroed out, time 132399.80 +Momenta zeroed out, time 132599.80 +Momenta zeroed out, time 132799.80 +Momenta zeroed out, time 132999.80 +Momenta zeroed out, time 133199.80 +Momenta zeroed out, time 133399.80 +Momenta zeroed out, time 133599.80 +Momenta zeroed out, time 133799.80 +Velocities reset to random values, time 133999.80 +Momenta zeroed out, time 133999.80 +Momenta zeroed out, time 134199.80 +Momenta zeroed out, time 134399.80 +Momenta zeroed out, time 134599.80 +Momenta zeroed out, time 134799.80 +Momenta zeroed out, time 134999.80 +Momenta zeroed out, time 135199.80 +Momenta zeroed out, time 135399.80 +Momenta zeroed out, time 135599.80 +Momenta zeroed out, time 135799.80 +Velocities reset to random values, time 135999.80 +Momenta zeroed out, time 135999.80 +Momenta zeroed out, time 136199.80 +Momenta zeroed out, time 136399.80 +Momenta zeroed out, time 136599.80 +Momenta zeroed out, time 136799.80 +Momenta zeroed out, time 136999.80 +Momenta zeroed out, time 137199.80 +Momenta zeroed out, time 137399.80 +Momenta zeroed out, time 137599.80 +Momenta zeroed out, time 137799.80 +Velocities reset to random values, time 137999.80 +Momenta zeroed out, time 137999.80 +Momenta zeroed out, time 138199.80 +Momenta zeroed out, time 138399.80 +Momenta zeroed out, time 138599.80 +Momenta zeroed out, time 138799.80 +Momenta zeroed out, time 138999.80 +Momenta zeroed out, time 139199.80 +Momenta zeroed out, time 139399.80 +Momenta zeroed out, time 139599.80 +Momenta zeroed out, time 139799.80 +Velocities reset to random values, time 139999.80 +Momenta zeroed out, time 139999.80 +Momenta zeroed out, time 140199.80 +Momenta zeroed out, time 140399.80 +Momenta zeroed out, time 140599.80 +Momenta zeroed out, time 140799.80 +Momenta zeroed out, time 140999.80 +Momenta zeroed out, time 141199.80 +Momenta zeroed out, time 141399.80 +Momenta zeroed out, time 141599.80 +Momenta zeroed out, time 141799.80 +Velocities reset to random values, time 141999.80 +Momenta zeroed out, time 141999.80 +Momenta zeroed out, time 142199.80 +Momenta zeroed out, time 142399.80 +Momenta zeroed out, time 142599.80 +Momenta zeroed out, time 142799.80 +Momenta zeroed out, time 142999.80 +Momenta zeroed out, time 143199.80 +Momenta zeroed out, time 143399.80 +Momenta zeroed out, time 143599.80 +Momenta zeroed out, time 143799.80 +Velocities reset to random values, time 143999.80 +Momenta zeroed out, time 143999.80 +Momenta zeroed out, time 144199.80 +Momenta zeroed out, time 144399.80 +Momenta zeroed out, time 144599.80 +Momenta zeroed out, time 144799.80 +Momenta zeroed out, time 144999.80 +Momenta zeroed out, time 145199.80 +Momenta zeroed out, time 145399.80 +Momenta zeroed out, time 145599.80 +Momenta zeroed out, time 145799.80 +Velocities reset to random values, time 145999.80 +Momenta zeroed out, time 145999.80 +Momenta zeroed out, time 146199.80 +Momenta zeroed out, time 146399.80 +Momenta zeroed out, time 146599.80 +Momenta zeroed out, time 146799.80 +Momenta zeroed out, time 146999.80 +Momenta zeroed out, time 147199.80 +Momenta zeroed out, time 147399.80 +Momenta zeroed out, time 147599.80 +Momenta zeroed out, time 147799.80 +Velocities reset to random values, time 147999.80 +Momenta zeroed out, time 147999.80 +Momenta zeroed out, time 148199.80 +Momenta zeroed out, time 148399.80 +Momenta zeroed out, time 148599.80 +Momenta zeroed out, time 148799.80 +Momenta zeroed out, time 148999.80 +Momenta zeroed out, time 149199.80 +Momenta zeroed out, time 149399.80 +Momenta zeroed out, time 149599.80 +Momenta zeroed out, time 149799.80 +Velocities reset to random values, time 149999.80 +Momenta zeroed out, time 149999.80 +Momenta zeroed out, time 150199.80 +Momenta zeroed out, time 150399.80 +Momenta zeroed out, time 150599.80 +Momenta zeroed out, time 150799.80 +Momenta zeroed out, time 150999.80 +Momenta zeroed out, time 151199.80 +Momenta zeroed out, time 151399.80 +Momenta zeroed out, time 151599.80 +Momenta zeroed out, time 151799.80 +Velocities reset to random values, time 151999.80 +Momenta zeroed out, time 151999.80 +Momenta zeroed out, time 152199.80 +Momenta zeroed out, time 152399.80 +Momenta zeroed out, time 152599.80 +Momenta zeroed out, time 152799.80 +Momenta zeroed out, time 152999.80 +Momenta zeroed out, time 153199.80 +Momenta zeroed out, time 153399.80 +Momenta zeroed out, time 153599.80 +Momenta zeroed out, time 153799.80 +Velocities reset to random values, time 153999.80 +Momenta zeroed out, time 153999.80 +Momenta zeroed out, time 154199.80 +Momenta zeroed out, time 154399.80 +Momenta zeroed out, time 154599.80 +Momenta zeroed out, time 154799.80 +Momenta zeroed out, time 154999.80 +Momenta zeroed out, time 155199.80 +Momenta zeroed out, time 155399.80 +Momenta zeroed out, time 155599.80 +Momenta zeroed out, time 155799.80 +Velocities reset to random values, time 155999.80 +Momenta zeroed out, time 155999.80 +Momenta zeroed out, time 156199.80 +Momenta zeroed out, time 156399.80 +Momenta zeroed out, time 156599.80 +Momenta zeroed out, time 156799.80 +Momenta zeroed out, time 156999.80 +Momenta zeroed out, time 157199.80 +Momenta zeroed out, time 157399.80 +Momenta zeroed out, time 157599.80 +Momenta zeroed out, time 157799.80 +Velocities reset to random values, time 157999.80 +Momenta zeroed out, time 157999.80 +Momenta zeroed out, time 158199.80 +Momenta zeroed out, time 158399.80 +Momenta zeroed out, time 158599.80 +Momenta zeroed out, time 158799.80 +Momenta zeroed out, time 158999.80 +Momenta zeroed out, time 159199.80 +Momenta zeroed out, time 159399.80 +Momenta zeroed out, time 159599.80 +Momenta zeroed out, time 159799.80 +Velocities reset to random values, time 159999.80 +Momenta zeroed out, time 159999.80 +Momenta zeroed out, time 160199.80 +Momenta zeroed out, time 160399.80 +Momenta zeroed out, time 160599.80 +Momenta zeroed out, time 160799.80 +Momenta zeroed out, time 160999.80 +Momenta zeroed out, time 161199.80 +Momenta zeroed out, time 161399.80 +Momenta zeroed out, time 161599.80 +Momenta zeroed out, time 161799.80 +Velocities reset to random values, time 161999.80 +Momenta zeroed out, time 161999.80 +Momenta zeroed out, time 162199.80 +Momenta zeroed out, time 162399.80 +Momenta zeroed out, time 162599.80 +Momenta zeroed out, time 162799.80 +Momenta zeroed out, time 162999.80 +Momenta zeroed out, time 163199.80 +Momenta zeroed out, time 163399.80 +Momenta zeroed out, time 163599.80 +Momenta zeroed out, time 163799.80 +Velocities reset to random values, time 163999.80 +Momenta zeroed out, time 163999.80 +Momenta zeroed out, time 164199.80 +Momenta zeroed out, time 164399.80 +Momenta zeroed out, time 164599.80 +Momenta zeroed out, time 164799.80 +Momenta zeroed out, time 164999.80 +Momenta zeroed out, time 165199.80 +Momenta zeroed out, time 165399.80 +Momenta zeroed out, time 165599.80 +Momenta zeroed out, time 165799.80 +Velocities reset to random values, time 165999.80 +Momenta zeroed out, time 165999.80 +Momenta zeroed out, time 166199.80 +Momenta zeroed out, time 166399.80 +Momenta zeroed out, time 166599.80 +Momenta zeroed out, time 166799.80 +Momenta zeroed out, time 166999.80 +Momenta zeroed out, time 167199.80 +Momenta zeroed out, time 167399.80 +Momenta zeroed out, time 167599.80 +Momenta zeroed out, time 167799.80 +Velocities reset to random values, time 167999.80 +Momenta zeroed out, time 167999.80 +Momenta zeroed out, time 168199.80 +Momenta zeroed out, time 168399.80 +Momenta zeroed out, time 168599.80 +Momenta zeroed out, time 168799.80 +Momenta zeroed out, time 168999.80 +Momenta zeroed out, time 169199.80 +Momenta zeroed out, time 169399.80 +Momenta zeroed out, time 169599.80 +Momenta zeroed out, time 169799.80 +Velocities reset to random values, time 169999.80 +Momenta zeroed out, time 169999.80 +Momenta zeroed out, time 170199.80 +Momenta zeroed out, time 170399.80 +Momenta zeroed out, time 170599.80 +Momenta zeroed out, time 170799.80 +Momenta zeroed out, time 170999.80 +Momenta zeroed out, time 171199.80 +Momenta zeroed out, time 171399.80 +Momenta zeroed out, time 171599.80 +Momenta zeroed out, time 171799.80 +Velocities reset to random values, time 171999.80 +Momenta zeroed out, time 171999.80 +Momenta zeroed out, time 172199.80 +Momenta zeroed out, time 172399.80 +Momenta zeroed out, time 172599.80 +Momenta zeroed out, time 172799.80 +Momenta zeroed out, time 172999.80 +Momenta zeroed out, time 173199.80 +Momenta zeroed out, time 173399.80 +Momenta zeroed out, time 173599.80 +Momenta zeroed out, time 173799.80 +Velocities reset to random values, time 173999.80 +Momenta zeroed out, time 173999.80 +Momenta zeroed out, time 174199.80 +Momenta zeroed out, time 174399.80 +Momenta zeroed out, time 174599.80 +Momenta zeroed out, time 174799.80 +Momenta zeroed out, time 174999.80 +Momenta zeroed out, time 175199.80 +Momenta zeroed out, time 175399.80 +Momenta zeroed out, time 175599.80 +Momenta zeroed out, time 175799.80 +Velocities reset to random values, time 175999.80 +Momenta zeroed out, time 175999.80 +Momenta zeroed out, time 176199.80 +Momenta zeroed out, time 176399.80 +Momenta zeroed out, time 176599.80 +Momenta zeroed out, time 176799.80 +Momenta zeroed out, time 176999.80 +Momenta zeroed out, time 177199.80 +Momenta zeroed out, time 177399.80 +Momenta zeroed out, time 177599.80 +Momenta zeroed out, time 177799.80 +Velocities reset to random values, time 177999.80 +Momenta zeroed out, time 177999.80 +Momenta zeroed out, time 178199.80 +Momenta zeroed out, time 178399.80 +Momenta zeroed out, time 178599.80 +Momenta zeroed out, time 178799.80 +Momenta zeroed out, time 178999.80 +Momenta zeroed out, time 179199.80 +Momenta zeroed out, time 179399.80 +Momenta zeroed out, time 179599.80 +Momenta zeroed out, time 179799.80 +Velocities reset to random values, time 179999.80 +Momenta zeroed out, time 179999.80 +Momenta zeroed out, time 180199.80 +Momenta zeroed out, time 180399.80 +Momenta zeroed out, time 180599.80 +Momenta zeroed out, time 180799.80 +Momenta zeroed out, time 180999.80 +Momenta zeroed out, time 181199.80 +Momenta zeroed out, time 181399.80 +Momenta zeroed out, time 181599.80 +Momenta zeroed out, time 181799.80 +Velocities reset to random values, time 181999.80 +Momenta zeroed out, time 181999.80 +Momenta zeroed out, time 182199.80 +Momenta zeroed out, time 182399.80 +Momenta zeroed out, time 182599.80 +Momenta zeroed out, time 182799.80 +Momenta zeroed out, time 182999.80 +Momenta zeroed out, time 183199.80 +Momenta zeroed out, time 183399.80 +Momenta zeroed out, time 183599.80 +Momenta zeroed out, time 183799.80 +Velocities reset to random values, time 183999.80 +Momenta zeroed out, time 183999.80 +Momenta zeroed out, time 184199.80 +Momenta zeroed out, time 184399.80 +Momenta zeroed out, time 184599.80 +Momenta zeroed out, time 184799.80 +Momenta zeroed out, time 184999.80 +Momenta zeroed out, time 185199.80 +Momenta zeroed out, time 185399.80 +Momenta zeroed out, time 185599.80 +Momenta zeroed out, time 185799.80 +Velocities reset to random values, time 185999.80 +Momenta zeroed out, time 185999.80 +Momenta zeroed out, time 186199.80 +Momenta zeroed out, time 186399.80 +Momenta zeroed out, time 186599.80 +Momenta zeroed out, time 186799.80 +Momenta zeroed out, time 186999.80 +Momenta zeroed out, time 187199.80 +Momenta zeroed out, time 187399.80 +Momenta zeroed out, time 187599.80 +Momenta zeroed out, time 187799.80 +Velocities reset to random values, time 187999.80 +Momenta zeroed out, time 187999.80 +Momenta zeroed out, time 188199.80 +Momenta zeroed out, time 188399.80 +Momenta zeroed out, time 188599.80 +Momenta zeroed out, time 188799.80 +Momenta zeroed out, time 188999.80 +Momenta zeroed out, time 189199.80 +Momenta zeroed out, time 189399.80 +Momenta zeroed out, time 189599.80 +Momenta zeroed out, time 189799.80 +Velocities reset to random values, time 189999.80 +Momenta zeroed out, time 189999.80 +Momenta zeroed out, time 190199.80 +Momenta zeroed out, time 190399.80 +Momenta zeroed out, time 190599.80 +Momenta zeroed out, time 190799.80 +Momenta zeroed out, time 190999.80 +Momenta zeroed out, time 191199.80 +Momenta zeroed out, time 191399.80 +Momenta zeroed out, time 191599.80 +Momenta zeroed out, time 191799.80 +Velocities reset to random values, time 191999.80 +Momenta zeroed out, time 191999.80 +Momenta zeroed out, time 192199.80 +Momenta zeroed out, time 192399.80 +Momenta zeroed out, time 192599.80 +Momenta zeroed out, time 192799.80 +Momenta zeroed out, time 192999.80 +Momenta zeroed out, time 193199.80 +Momenta zeroed out, time 193399.80 +Momenta zeroed out, time 193599.80 +Momenta zeroed out, time 193799.80 +Velocities reset to random values, time 193999.80 +Momenta zeroed out, time 193999.80 +Momenta zeroed out, time 194199.80 +Momenta zeroed out, time 194399.80 +Momenta zeroed out, time 194599.80 +Momenta zeroed out, time 194799.80 +Momenta zeroed out, time 194999.80 +Momenta zeroed out, time 195199.80 +Momenta zeroed out, time 195399.80 +Momenta zeroed out, time 195599.80 +Momenta zeroed out, time 195799.80 +Velocities reset to random values, time 195999.80 +Momenta zeroed out, time 195999.80 +Momenta zeroed out, time 196199.80 +Momenta zeroed out, time 196399.80 +Momenta zeroed out, time 196599.80 +Momenta zeroed out, time 196799.80 +Momenta zeroed out, time 196999.80 +Momenta zeroed out, time 197199.80 +Momenta zeroed out, time 197399.80 +Momenta zeroed out, time 197599.80 +Momenta zeroed out, time 197799.80 +Velocities reset to random values, time 197999.80 +Momenta zeroed out, time 197999.80 +Momenta zeroed out, time 198199.80 +Momenta zeroed out, time 198399.80 +Momenta zeroed out, time 198599.80 +Momenta zeroed out, time 198799.80 +Momenta zeroed out, time 198999.80 +Momenta zeroed out, time 199199.80 +Momenta zeroed out, time 199399.80 +Momenta zeroed out, time 199599.80 +Momenta zeroed out, time 199799.80 +Velocities reset to random values, time 199999.80 +Momenta zeroed out, time 199999.80 + + +=================================== Timing =================================== + + MD calculations setup: 7.81250E-03 + Energy & gradient evaluation: 3.82449E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 4.16242E+02 + + +============================ End of MD calculation =========================== +setup: 0.00000E+00 + MD steps: 4.11590E+02 + + +============================ End of MD calculation =========================== +setup: 0.00000E+00 + MD steps: 4.09656E+02 + + +============Velocities reset to random values, time 199999.80 +Momenta zeroed out, time 199999.80 + + +=================================== Timing =================================== + + MD calculations setup: 3.90625E-03 + Energy & gradient evaluation: 3.76492E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 4.10008E+02 + + +============================ End of MD calculation =========================== diff --git a/examples/unres/new/MD/Berendsen/ff_1l2y/start.mat b/examples/unres/new/MD/Berendsen/ff_1l2y/start.mat new file mode 100755 index 0000000..385d26d --- /dev/null +++ b/examples/unres/new/MD/Berendsen/ff_1l2y/start.mat @@ -0,0 +1,12 @@ +#PBS -N MD-ber-1l2y +#PBS -q dque +#PBS -l nodes=1:ppn=8 +# #PBS -l mem=4gb +#PBS -l walltime=2:00:00 + +setenv MPIRUN "/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/bin/mpirun " +setenv NPROCS `cat $PBS_NODEFILE | wc -l` + +cd $PBS_O_WORKDIR +$MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS unres.csh + diff --git a/examples/unres/new/MD/Berendsen/ff_1l2y/unres.csh b/examples/unres/new/MD/Berendsen/ff_1l2y/unres.csh new file mode 100755 index 0000000..633b4ef --- /dev/null +++ b/examples/unres/new/MD/Berendsen/ff_1l2y/unres.csh @@ -0,0 +1,29 @@ +#!/bin/csh +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1L2Y_MD +setenv OUT1FILE YES +#----------------------------------------------------------------------------- +#setenv UNRES_BIN /users/czarek/UNRES/export_v3/bin/unres_120111_mpich1_newparm.exe +#setenv UNRES_BIN /users/pk376/unres3/master/bin/unres/MD/unres_MD_Tc-pgf90.exe +setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe +#----------------------------------------------------------------------------- +#setenv DD /users/czarek/UNRES/export_v3/PARAM +setenv DD /users/aks255/newUNRES/unres/PARAM +setenv BONDPAR $DD/bond_AM1.parm +setenv THETPAR $DD/theta_abinitio.parm +setenv THETPARPDB $DD/thetaml.5parm +setenv ROTPARPDB $DD/scgauss.parm +setenv ROTPAR $DD/rotamers_AM1_aura.10022007.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/scinter_${POT}.parm +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +#setenv SCCORPAR $DD/rotcorr_AM1.parm +setenv SCCORPAR $DD/sccor_pdb_shelly.dat +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +setenv PRINT_PARM NO +#----------------------------------------------------------------------------- +$UNRES_BIN $* diff --git a/examples/unres/new/MD/Berendsen/ff_gab/1L2Y_MD.inp b/examples/unres/new/MD/Berendsen/ff_gab/1L2Y_MD.inp new file mode 100644 index 0000000..ded0361 --- /dev/null +++ b/examples/unres/new/MD/Berendsen/ff_gab/1L2Y_MD.inp @@ -0,0 +1,15 @@ +1L2Y with Berendsen thermostat in ff_gab MD simulation +SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.20 damax=10.0 lang=0 tbf & +tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=512 +WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & +WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & +WVDWPP=0.11371 WHPB=1.00000 & +CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0 +../../../1L2Y.pdb +22 + D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO + SER D + 0 + 0 diff --git a/examples/unres/new/MD/Berendsen/ff_gab/1L2Y_MD.intin b/examples/unres/new/MD/Berendsen/ff_gab/1L2Y_MD.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MD/Berendsen/ff_gab/1L2Y_MD.out_GB000 b/examples/unres/new/MD/Berendsen/ff_gab/1L2Y_MD.out_GB000 new file mode 100644 index 0000000..fb74407 --- /dev/null +++ b/examples/unres/new/MD/Berendsen/ff_gab/1L2Y_MD.out_GB000 @@ -0,0 +1,6153 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_MD.inp + Output file : 1L2Y_MD.out_GB000 + + Sidechain potential file : + /users/aks255/newUNRES/unres/PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_ga + p8g-sc + SCp potential file : /users/aks255/newUNRES/unres/PARAM/scp.parm + Electrostatic potential file : + /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/rotcorr_AM1.parm + Bond & inertia constant file : /users/aks255/newUNRES/unres/PARAM/bond.parm + Bending parameter file : + /users/aks255/newUNRES/unres/PARAM/thetaml.5parm + Rotamer parameter file : + /users/aks255/newUNRES/unres/PARAM/scgauss.parm + Threading database : + /users/aks255/newUNRES/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 2.5 build 62 + compiled Sun May 13 16:07:22 2012 + compiled by adam@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.9-69.fc13.x86_64 + OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -O3 -ip -w + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 2 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 1000000 + Initial time step of numerical integration: 0.20000 natural units + 9.78000 fs +A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. +Short-range force cutoff 2.00 lambda 0.30 +Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 +Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 + Maximum velocity threshold to reduce velocities: 20.00000 + Frequency of property output: 10000 + Frequency of coordinate output: 10000 +Berendsen bath calculation + Temperature: 300.00000 + Coupling constant (tau): 1.00000 +Momenta will be reset at zero every 1000 steps +Velocities will be reset at random every 10000 steps + +============================== End of MD run setup ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file ../../../1L2Y.pdb + Nres: 21 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 + 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 + 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 + 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 + 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 + 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 + 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 + 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 + 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 + 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 + 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 + 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 + 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 + 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 + 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 + 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 + 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 + 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 + 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 + 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 + 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 + 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 +nsup= 20 nstart_sup= 2 + ITEL + 1 21 0 + 2 14 1 + 3 5 1 + 4 8 1 + 5 4 1 + 6 13 1 + 7 7 1 + 8 5 1 + 9 19 1 + 10 16 1 + 11 10 1 + 12 10 2 + 13 20 1 + 14 12 1 + 15 12 1 + 16 10 1 + 17 18 2 + 18 20 2 + 19 20 2 + 20 20 1 + 21 12 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +ASN 2 -180.0 180.0 +LEU 3 -180.0 180.0 +TYR 4 -180.0 180.0 +ILE 5 -180.0 180.0 +GLN 6 -180.0 180.0 +TRP 7 -180.0 180.0 +LEU 8 -180.0 180.0 +LYS 9 -180.0 180.0 +ASP 10 -180.0 180.0 +GLY 11 -180.0 180.0 +GLY 12 -180.0 180.0 +PRO 13 -180.0 180.0 +SER 14 -180.0 180.0 +SER 15 -180.0 180.0 +GLY 16 -180.0 180.0 +ARG 17 -180.0 180.0 +PRO 18 -180.0 180.0 +PRO 19 -180.0 180.0 +PRO 20 -180.0 180.0 +SER 21 -180.0 180.0 +D 22 -180.0 180.0 +nsup= 20 + nsup= 20 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 21 + IZ_SC= 0 + Contact order: 0.308441558441558 + Shifting contacts: 2 2 + 1 ILE 5 ASN 2 + 2 TRP 7 TYR 4 + 3 LEU 8 TYR 4 + 4 LEU 8 ILE 5 + 5 LYS 9 GLN 6 + 6 GLY 12 TRP 7 + 7 GLY 12 LEU 8 + 8 SER 14 GLY 11 + 9 SER 15 ASP 10 + 10 SER 15 GLY 11 + 11 PRO 19 TRP 7 + 12 PRO 20 LEU 3 + 13 PRO 20 TYR 4 + 14 PRO 20 TRP 7 +Extended chain initial geometry. + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000 +GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Mesoscopic molecular dynamics (MD) calculation. + +******************************************************************************** + + Calling chainbuild +====================MD calculation start==================== + Initial velocities randomly generated + Initial velocities + 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778 + 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342 + 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277 + 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707 + 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511 + 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531 + 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722 + 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594 + 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329 + 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000 + 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000 + 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057 + 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398 + 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655 + 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000 + 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245 + 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907 + 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978 + 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270 + 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957 + 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + 3.226027363508501E-017 2.674744206453251E-017 6.125368411725002E-018 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044 +LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795 +TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147 +ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530 +GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291 +TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994 +LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795 +LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786 +ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078 +GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000 +GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000 +PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456 +SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587 +SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587 +GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000 +ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767 +PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456 +PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456 +PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456 +SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587 +D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 180.000 180.000 +GLY 12 3.800 90.000 180.000 0.000 180.000 180.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 180.000 180.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 180.000 180.000 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -1.680592E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -7.520330E+00 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching) +EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending) +ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 2.664535E-15 WEIGHT= 1.985990D+00 (torsional) +ETORSD= -2.547586E+00 WEIGHT= 1.570690D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -4.501075E+00 WEIGHT= 4.288700D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.197932E+01 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= -1.258124E+00 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= 9.498513E+00 WEIGHT= 6.623000D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 2.482802E+01 (total) + +Initial: + Kinetic energy 3.16218E+01 + potential energy 2.48280E+01 + total energy 5.64498E+01 + + maximum acceleration 7.07629E-01 + + acceleration/energy drift too large 4.39631851720149 + 17.7852592610751 split increased to 2 itime 632 + itsplit 1 +Momenta zeroed out, time 199.80 + acceleration/energy drift too large 2.20969368724860 + 10.6781557894103 split increased to 2 itime 1372 + itsplit 1 + acceleration/energy drift too large 2.85382939406665 + 17.1470343021035 split increased to 2 itime 1580 + itsplit 1 +Momenta zeroed out, time 399.80 + acceleration/energy drift too large 4.14541652938764 + 15.2643075558331 split increased to 2 itime 2642 + itsplit 1 +Momenta zeroed out, time 599.80 + acceleration/energy drift too large 6.09445814164893 + 15.7263834952579 split increased to 2 itime 3932 + itsplit 1 + acceleration/energy drift too large 2.88574832735653 + 12.0930024648248 split increased to 2 itime 3933 + itsplit 1 + acceleration/energy drift too large 5.69660147674269 + 16.0006167402729 split increased to 2 itime 3995 + itsplit 1 +Momenta zeroed out, time 799.80 +Momenta zeroed out, time 999.80 + acceleration/energy drift too large 4.79490886532304 + 15.3732517518585 split increased to 2 itime 5040 + itsplit 1 + acceleration/energy drift too large 4.23018631425289 + 11.3604122949253 split increased to 2 itime 5088 + itsplit 1 + acceleration/energy drift too large 5.40047500605456 + 12.4288876718737 split increased to 2 itime 5478 + itsplit 1 +Momenta zeroed out, time 1199.80 + acceleration/energy drift too large 6.75121414614395 + 57.7312825693413 split increased to 2 itime 6211 + itsplit 1 + acceleration/energy drift too large 4.94492043737453 + 17.2742687082943 split increased to 2 itime 6938 + itsplit 1 +Momenta zeroed out, time 1399.80 +Momenta zeroed out, time 1599.80 + acceleration/energy drift too large 4.62925270921341 + 12.9091485071034 split increased to 2 itime 8138 + itsplit 1 + acceleration/energy drift too large 3.80178865352102 + 10.5452219726192 split increased to 2 itime 8218 + itsplit 1 + acceleration/energy drift too large 4.35109589963696 + 10.7229193333693 split increased to 2 itime 8945 + itsplit 1 +Momenta zeroed out, time 1799.80 + acceleration/energy drift too large 6.05856721092262 + 26.9659861142009 split increased to 2 itime 9807 + itsplit 1 +Velocities reset to random values, time 1999.80 +Momenta zeroed out, time 1999.80 + acceleration/energy drift too large 4.60529094432713 + 32.1728446647537 split increased to 2 itime 10298 + itsplit 1 +Momenta zeroed out, time 2199.80 +Momenta zeroed out, time 2399.80 +Momenta zeroed out, time 2599.80 + acceleration/energy drift too large 10.7570931674381 + 52.5833567402062 split increased to 2 itime 13158 + itsplit 1 + acceleration/energy drift too large 2.46965495397301 + 17.0984641546145 split increased to 2 itime 13242 + itsplit 1 +Momenta zeroed out, time 2799.80 + acceleration/energy drift too large 4.48485983377293 + 28.0421650398796 split increased to 2 itime 14514 + itsplit 1 + acceleration/energy drift too large 2.62840226894077 + 11.2798182647041 split increased to 2 itime 14546 + itsplit 1 +Momenta zeroed out, time 2999.80 + acceleration/energy drift too large 6.64651648582087 + 13.7783542161807 split increased to 2 itime 15385 + itsplit 1 +Momenta zeroed out, time 3199.80 + acceleration/energy drift too large 2.83661286196146 + 10.4391609274528 split increased to 2 itime 16159 + itsplit 1 + acceleration/energy drift too large 7.65401783188471 + 51.7153340107813 split increased to 2 itime 16572 + itsplit 1 + acceleration/energy drift too large 3.56711454162518 + 11.6633619684748 split increased to 2 itime 16605 + itsplit 1 +Momenta zeroed out, time 3399.80 + acceleration/energy drift too large 5.39237401537672 + 31.0472976236935 split increased to 2 itime 17020 + itsplit 1 + acceleration/energy drift too large 1.20467185828311 + 10.3426299133930 split increased to 2 itime 17021 + itsplit 1 +Momenta zeroed out, time 3599.80 +Momenta zeroed out, time 3799.80 +Velocities reset to random values, time 3999.80 +Momenta zeroed out, time 3999.80 +Momenta zeroed out, time 4199.80 + acceleration/energy drift too large 8.89666371671162 + 37.3299597844707 split increased to 2 itime 21220 + itsplit 1 + acceleration/energy drift too large 7.07901653665870 + 27.3011465486358 split increased to 2 itime 21887 + itsplit 1 +Momenta zeroed out, time 4399.80 +Momenta zeroed out, time 4599.80 + acceleration/energy drift too large 4.96170420016376 + 12.2486615111948 split increased to 2 itime 23051 + itsplit 1 +Momenta zeroed out, time 4799.80 +Momenta zeroed out, time 4999.80 + acceleration/energy drift too large 6.00985307294303 + 13.3051735851965 split increased to 2 itime 25158 + itsplit 1 + acceleration/energy drift too large 4.03435954457613 + 10.3204128456725 split increased to 2 itime 25634 + itsplit 1 +Momenta zeroed out, time 5199.80 + acceleration/energy drift too large 5.35128395515714 + 21.3877231361237 split increased to 2 itime 26157 + itsplit 1 +Momenta zeroed out, time 5399.80 + acceleration/energy drift too large 5.40597294188693 + 26.0431379658383 split increased to 2 itime 27032 + itsplit 1 + acceleration/energy drift too large 6.36340528893538 + 54.7773742238661 split increased to 2 itime 27081 + itsplit 1 + acceleration/energy drift too large 1.65495530783576 + 15.4784084078462 split increased to 4 itime 27081 + itsplit 2 + acceleration/energy drift too large 6.71067402956708 + 17.5852345014836 split increased to 2 itime 27261 + itsplit 1 + acceleration/energy drift too large 4.48340688787067 + 20.8646780158779 split increased to 2 itime 27537 + itsplit 1 +Momenta zeroed out, time 5599.80 + acceleration/energy drift too large 7.54347110802616 + 22.2824776583945 split increased to 2 itime 28324 + itsplit 1 +Momenta zeroed out, time 5799.80 + acceleration/energy drift too large 5.99687334535162 + 32.5921371803632 split increased to 2 itime 29166 + itsplit 1 + acceleration/energy drift too large 12.2877560841931 + 54.2849351801291 split increased to 2 itime 29249 + itsplit 1 + acceleration/energy drift too large 10.5684223988115 + 50.2537482089801 split increased to 2 itime 29830 + itsplit 1 +Velocities reset to random values, time 5999.80 +Momenta zeroed out, time 5999.80 + acceleration/energy drift too large 3.57945216031231 + 11.0436177987260 split increased to 2 itime 30376 + itsplit 1 +Momenta zeroed out, time 6199.80 + acceleration/energy drift too large 5.25125852840041 + 20.7664971257283 split increased to 2 itime 31366 + itsplit 1 +Momenta zeroed out, time 6399.80 + acceleration/energy drift too large 7.01893715834835 + 22.7908786180475 split increased to 2 itime 32164 + itsplit 1 + acceleration/energy drift too large 4.39343035096285 + 18.4444166732268 split increased to 2 itime 32702 + itsplit 1 + acceleration/energy drift too large 4.76348194106535 + 22.1980907708782 split increased to 2 itime 32789 + itsplit 1 +Momenta zeroed out, time 6599.80 + acceleration/energy drift too large 3.46139885088456 + 12.2445256253838 split increased to 2 itime 33517 + itsplit 1 + acceleration/energy drift too large 4.22781500946543 + 20.7935142590406 split increased to 2 itime 33530 + itsplit 1 + acceleration/energy drift too large 3.76852819273522 + 16.0440930924026 split increased to 2 itime 33935 + itsplit 1 +Momenta zeroed out, time 6799.80 + acceleration/energy drift too large 5.35815945337185 + 16.7134607320563 split increased to 2 itime 34241 + itsplit 1 + acceleration/energy drift too large 2.85684203873680 + 12.4583727897681 split increased to 2 itime 34607 + itsplit 1 + acceleration/energy drift too large 8.25390942215294 + 39.0952772794158 split increased to 2 itime 34642 + itsplit 1 +Momenta zeroed out, time 6999.80 + acceleration/energy drift too large 5.06023503017649 + 22.6502631450779 split increased to 2 itime 35350 + itsplit 1 + acceleration/energy drift too large 4.91522516883046 + 26.1027655388306 split increased to 2 itime 35379 + itsplit 1 + acceleration/energy drift too large 5.38378522008925 + 29.9009128725037 split increased to 2 itime 35669 + itsplit 1 +Momenta zeroed out, time 7199.80 + acceleration/energy drift too large 8.63556172152325 + 31.1213786471850 split increased to 2 itime 36633 + itsplit 1 + acceleration/energy drift too large 6.65235836545192 + 19.2864565070163 split increased to 2 itime 36997 + itsplit 1 +Momenta zeroed out, time 7399.80 +Momenta zeroed out, time 7599.80 +Momenta zeroed out, time 7799.80 + acceleration/energy drift too large 6.26214161219251 + 20.1337345530734 split increased to 2 itime 39573 + itsplit 1 + acceleration/energy drift too large 6.40655913363152 + 17.2157622690482 split increased to 2 itime 39624 + itsplit 1 + acceleration/energy drift too large 3.87434284428514 + 10.5677401478657 split increased to 2 itime 39705 + itsplit 1 +Velocities reset to random values, time 7999.80 +Momenta zeroed out, time 7999.80 +Momenta zeroed out, time 8199.80 + acceleration/energy drift too large 4.32813096491416 + 13.3815501000786 split increased to 2 itime 41039 + itsplit 1 +Momenta zeroed out, time 8399.80 +Momenta zeroed out, time 8599.80 + acceleration/energy drift too large 3.53633778125669 + 14.3971425995306 split increased to 2 itime 43087 + itsplit 1 + acceleration/energy drift too large 2.06560175160714 + 15.4091945317928 split increased to 2 itime 43688 + itsplit 1 + acceleration/energy drift too large 5.42362632330311 + 14.3797946714285 split increased to 2 itime 43944 + itsplit 1 +Momenta zeroed out, time 8799.80 + acceleration/energy drift too large 5.26141121359863 + 21.5255812846460 split increased to 2 itime 44393 + itsplit 1 +Momenta zeroed out, time 8999.80 +Momenta zeroed out, time 9199.80 + acceleration/energy drift too large 2.28680861018850 + 13.9394287967162 split increased to 2 itime 46602 + itsplit 1 +Momenta zeroed out, time 9399.80 + acceleration/energy drift too large 4.55445066074160 + 26.2038457774135 split increased to 2 itime 47022 + itsplit 1 + acceleration/energy drift too large 5.98504435787327 + 23.8419335016574 split increased to 2 itime 47307 + itsplit 1 + acceleration/energy drift too large 4.12438395089912 + 23.7169819364707 split increased to 2 itime 47308 + itsplit 1 + acceleration/energy drift too large 4.47865605460842 + 18.9934286709325 split increased to 2 itime 47659 + itsplit 1 +Momenta zeroed out, time 9599.80 +Momenta zeroed out, time 9799.80 + acceleration/energy drift too large 2.48585301234195 + 14.2199465695732 split increased to 2 itime 49775 + itsplit 1 +Velocities reset to random values, time 9999.80 +Momenta zeroed out, time 9999.80 +Momenta zeroed out, time 10199.80 + acceleration/energy drift too large 4.26168966622713 + 12.2379494471501 split increased to 2 itime 51987 + itsplit 1 +Momenta zeroed out, time 10399.80 + acceleration/energy drift too large 10.0184430336189 + 47.6907821565603 split increased to 2 itime 52916 + itsplit 1 +Momenta zeroed out, time 10599.80 + acceleration/energy drift too large 5.88562611105881 + 25.1744515123138 split increased to 2 itime 53294 + itsplit 1 +Momenta zeroed out, time 10799.80 +Momenta zeroed out, time 10999.80 + acceleration/energy drift too large 8.87279576740000 + 24.3497305047650 split increased to 2 itime 55170 + itsplit 1 +Momenta zeroed out, time 11199.80 + acceleration/energy drift too large 3.34546110019681 + 15.9876103274272 split increased to 2 itime 56569 + itsplit 1 + acceleration/energy drift too large 3.42321963614470 + 12.2079323639895 split increased to 2 itime 56956 + itsplit 1 +Momenta zeroed out, time 11399.80 +Momenta zeroed out, time 11599.80 + acceleration/energy drift too large 4.53215021649819 + 20.3691811823586 split increased to 2 itime 58147 + itsplit 1 +Momenta zeroed out, time 11799.80 +Velocities reset to random values, time 11999.80 +Momenta zeroed out, time 11999.80 + acceleration/energy drift too large 2.61258463540379 + 12.3937865065650 split increased to 2 itime 60272 + itsplit 1 + acceleration/energy drift too large 12.1796480014887 + 65.7687035928571 split increased to 2 itime 60614 + itsplit 1 +Momenta zeroed out, time 12199.80 + acceleration/energy drift too large 6.78657855548807 + 26.4013483837138 split increased to 2 itime 61641 + itsplit 1 +Momenta zeroed out, time 12399.80 + acceleration/energy drift too large 3.13913488927006 + 18.4384881902870 split increased to 2 itime 62061 + itsplit 1 + acceleration/energy drift too large 5.47259281019584 + 19.2204394485035 split increased to 2 itime 62174 + itsplit 1 +Momenta zeroed out, time 12599.80 + acceleration/energy drift too large 2.56661179548791 + 12.4965681810764 split increased to 2 itime 63647 + itsplit 1 +Momenta zeroed out, time 12799.80 +Momenta zeroed out, time 12999.80 + acceleration/energy drift too large 6.11235087793311 + 20.3785889684654 split increased to 2 itime 65043 + itsplit 1 + acceleration/energy drift too large 5.71679454383565 + 32.4788041507356 split increased to 2 itime 65259 + itsplit 1 +Momenta zeroed out, time 13199.80 + acceleration/energy drift too large 3.36867914513314 + 29.8504579933383 split increased to 2 itime 66028 + itsplit 1 + acceleration/energy drift too large 3.17943316088844 + 15.2915287815731 split increased to 2 itime 66725 + itsplit 1 + acceleration/energy drift too large 2.66679857070985 + 16.8410352252618 split increased to 2 itime 66737 + itsplit 1 +Momenta zeroed out, time 13399.80 +Momenta zeroed out, time 13599.80 + acceleration/energy drift too large 3.16171254050208 + 20.1454544264847 split increased to 2 itime 68695 + itsplit 1 +Momenta zeroed out, time 13799.80 + acceleration/energy drift too large 4.68613575430055 + 12.4331460124058 split increased to 2 itime 69110 + itsplit 1 + acceleration/energy drift too large 6.12293761868173 + 21.0504403790420 split increased to 2 itime 69902 + itsplit 1 +Velocities reset to random values, time 13999.80 +Momenta zeroed out, time 13999.80 + acceleration/energy drift too large 6.31138865091928 + 32.7039321582301 split increased to 2 itime 70096 + itsplit 1 + acceleration/energy drift too large 5.68233300336028 + 20.3324120480708 split increased to 2 itime 70609 + itsplit 1 + acceleration/energy drift too large 4.85778060526371 + 28.5904357689678 split increased to 2 itime 70916 + itsplit 1 +Momenta zeroed out, time 14199.80 + acceleration/energy drift too large 8.93194171186201 + 34.8373692112959 split increased to 2 itime 71222 + itsplit 1 + acceleration/energy drift too large 5.94985948266074 + 50.3938069131849 split increased to 2 itime 71349 + itsplit 1 +Momenta zeroed out, time 14399.80 + acceleration/energy drift too large 7.10555463091736 + 11.4237476973651 split increased to 2 itime 72028 + itsplit 1 + acceleration/energy drift too large 4.02960499183011 + 19.5205750868250 split increased to 2 itime 72129 + itsplit 1 + acceleration/energy drift too large 7.53479459485718 + 30.5004081994937 split increased to 2 itime 72203 + itsplit 1 + acceleration/energy drift too large 2.22916485069589 + 13.0196247122021 split increased to 2 itime 72365 + itsplit 1 +Momenta zeroed out, time 14599.80 + acceleration/energy drift too large 5.09876040728754 + 13.4721902349289 split increased to 2 itime 73338 + itsplit 1 +Momenta zeroed out, time 14799.80 + acceleration/energy drift too large 6.17776094018457 + 37.2235333850240 split increased to 2 itime 74280 + itsplit 1 + acceleration/energy drift too large 5.00419899371633 + 35.3837544306331 split increased to 2 itime 74512 + itsplit 1 +Momenta zeroed out, time 14999.80 + acceleration/energy drift too large 6.68306696441757 + 18.0270117018850 split increased to 2 itime 75633 + itsplit 1 + acceleration/energy drift too large 8.58185949268574 + 25.4950890880257 split increased to 2 itime 75874 + itsplit 1 +Momenta zeroed out, time 15199.80 + acceleration/energy drift too large 2.30652250141986 + 10.3615106316952 split increased to 2 itime 76001 + itsplit 1 +Momenta zeroed out, time 15399.80 +Momenta zeroed out, time 15599.80 + acceleration/energy drift too large 4.20671965489776 + 26.9530893993781 split increased to 2 itime 78444 + itsplit 1 + acceleration/energy drift too large 6.41245808777877 + 13.1026189721321 split increased to 2 itime 78447 + itsplit 1 + acceleration/energy drift too large 11.2399469892849 + 69.4023244403881 split increased to 2 itime 78597 + itsplit 1 + acceleration/energy drift too large 2.20787557502282 + 12.4920519257612 split increased to 4 itime 78597 + itsplit 2 +Momenta zeroed out, time 15799.80 + acceleration/energy drift too large 12.7350256464036 + 76.2074493644979 split increased to 2 itime 79503 + itsplit 1 +Velocities reset to random values, time 15999.80 +Momenta zeroed out, time 15999.80 + acceleration/energy drift too large 2.11164583405270 + 12.7038831072311 split increased to 2 itime 80332 + itsplit 1 + acceleration/energy drift too large 2.22511375099952 + 10.4039055103718 split increased to 2 itime 80979 + itsplit 1 +Momenta zeroed out, time 16199.80 +Momenta zeroed out, time 16399.80 +Momenta zeroed out, time 16599.80 + acceleration/energy drift too large 4.10308654092407 + 12.0601406848110 split increased to 2 itime 83942 + itsplit 1 +Momenta zeroed out, time 16799.80 + acceleration/energy drift too large 5.12655349876126 + 11.4799555894108 split increased to 2 itime 84871 + itsplit 1 +Momenta zeroed out, time 16999.80 + acceleration/energy drift too large 7.70381213578809 + 18.6609364083623 split increased to 2 itime 85169 + itsplit 1 +Momenta zeroed out, time 17199.80 +Momenta zeroed out, time 17399.80 + acceleration/energy drift too large 2.14956289335554 + 10.1788726274818 split increased to 2 itime 87278 + itsplit 1 +Momenta zeroed out, time 17599.80 + acceleration/energy drift too large 3.41900040646118 + 10.0907457193471 split increased to 2 itime 88857 + itsplit 1 + acceleration/energy drift too large 4.08822017792527 + 11.2869992349416 split increased to 2 itime 88898 + itsplit 1 +Momenta zeroed out, time 17799.80 + acceleration/energy drift too large 5.97098707985645 + 19.9440671082954 split increased to 2 itime 89088 + itsplit 1 + acceleration/energy drift too large 6.10999094128583 + 13.4667196600036 split increased to 2 itime 89208 + itsplit 1 +Velocities reset to random values, time 17999.80 +Momenta zeroed out, time 17999.80 + acceleration/energy drift too large 12.1409151512234 + 55.4490811504094 split increased to 2 itime 90971 + itsplit 1 + acceleration/energy drift too large 2.82755306650226 + 11.8776143850152 split increased to 4 itime 90971 + itsplit 2 +Momenta zeroed out, time 18199.80 +Momenta zeroed out, time 18399.80 + acceleration/energy drift too large 6.10720687728421 + 17.3720381192554 split increased to 2 itime 92004 + itsplit 1 + acceleration/energy drift too large 2.58317705871602 + 10.5106584388508 split increased to 2 itime 92811 + itsplit 1 +Momenta zeroed out, time 18599.80 +Momenta zeroed out, time 18799.80 +Momenta zeroed out, time 18999.80 + acceleration/energy drift too large 5.93369667792128 + 20.6601020287200 split increased to 2 itime 95933 + itsplit 1 +Momenta zeroed out, time 19199.80 +Momenta zeroed out, time 19399.80 + acceleration/energy drift too large 10.1049078125818 + 44.7311595407431 split increased to 2 itime 97188 + itsplit 1 + acceleration/energy drift too large 3.09850017874212 + 17.2562066874055 split increased to 2 itime 97215 + itsplit 1 + acceleration/energy drift too large 2.69840962857938 + 17.4009845341442 split increased to 2 itime 97388 + itsplit 1 + acceleration/energy drift too large 6.08407249899132 + 12.7541654982599 split increased to 2 itime 97637 + itsplit 1 +Momenta zeroed out, time 19599.80 + acceleration/energy drift too large 11.5637935258907 + 61.3203618903444 split increased to 2 itime 98100 + itsplit 1 +Momenta zeroed out, time 19799.80 + acceleration/energy drift too large 6.90127837994005 + 22.9063327279382 split increased to 2 itime 99443 + itsplit 1 + acceleration/energy drift too large 4.12831603409331 + 19.8819830953707 split increased to 2 itime 99817 + itsplit 1 +Velocities reset to random values, time 19999.80 +Momenta zeroed out, time 19999.80 + acceleration/energy drift too large 4.07602963159555 + 10.4296546278115 split increased to 2 itime 100275 + itsplit 1 + acceleration/energy drift too large 2.81522210411894 + 14.9931846624166 split increased to 2 itime 100493 + itsplit 1 +Momenta zeroed out, time 20199.80 + acceleration/energy drift too large 3.34431967333352 + 20.1519878508433 split increased to 2 itime 101196 + itsplit 1 + acceleration/energy drift too large 2.35170964052453 + 14.3472889597856 split increased to 2 itime 101510 + itsplit 1 + acceleration/energy drift too large 6.52867267631712 + 20.8796527893783 split increased to 2 itime 101952 + itsplit 1 +Momenta zeroed out, time 20399.80 + acceleration/energy drift too large 5.13348907359634 + 21.3435737254274 split increased to 2 itime 102389 + itsplit 1 +Momenta zeroed out, time 20599.80 + acceleration/energy drift too large 4.46806489234649 + 10.0034238291141 split increased to 2 itime 103469 + itsplit 1 + acceleration/energy drift too large 5.95513960686395 + 12.5286100132090 split increased to 2 itime 103646 + itsplit 1 + acceleration/energy drift too large 5.29726406376960 + 30.2813546779441 split increased to 2 itime 103768 + itsplit 1 +Momenta zeroed out, time 20799.80 + acceleration/energy drift too large 4.17747604384529 + 13.5956509465980 split increased to 2 itime 104199 + itsplit 1 +Momenta zeroed out, time 20999.80 + acceleration/energy drift too large 6.43370834503629 + 19.8386012012581 split increased to 2 itime 105237 + itsplit 1 + acceleration/energy drift too large 6.21890789364693 + 38.0483568176577 split increased to 2 itime 105421 + itsplit 1 + acceleration/energy drift too large 2.40167366383751 + 15.5406247184610 split increased to 2 itime 105775 + itsplit 1 + acceleration/energy drift too large 8.30180354252293 + 29.2780345145886 split increased to 2 itime 105788 + itsplit 1 + acceleration/energy drift too large 2.46923426751278 + 12.3933363948528 split increased to 4 itime 105788 + itsplit 1 +Momenta zeroed out, time 21199.80 + acceleration/energy drift too large 3.21152198488319 + 15.4923813534571 split increased to 2 itime 106172 + itsplit 1 +Momenta zeroed out, time 21399.80 + acceleration/energy drift too large 2.78239941182544 + 13.1472677304445 split increased to 2 itime 107217 + itsplit 1 + acceleration/energy drift too large 9.44426037501605 + 43.1808896378342 split increased to 2 itime 107938 + itsplit 1 +Momenta zeroed out, time 21599.80 + acceleration/energy drift too large 6.66050606321577 + 18.8782374128039 split increased to 2 itime 108654 + itsplit 1 + acceleration/energy drift too large 2.46703395415236 + 14.4420686280748 split increased to 2 itime 108850 + itsplit 1 +Momenta zeroed out, time 21799.80 + acceleration/energy drift too large 7.56289362125660 + 26.0488057401974 split increased to 2 itime 109722 + itsplit 1 +Velocities reset to random values, time 21999.80 +Momenta zeroed out, time 21999.80 + acceleration/energy drift too large 3.60048647569281 + 16.7481678389217 split increased to 2 itime 110104 + itsplit 1 + acceleration/energy drift too large 2.32727653845117 + 11.4549003907259 split increased to 2 itime 110121 + itsplit 1 + acceleration/energy drift too large 23.8232066063110 + 161.066486295465 split increased to 2 itime 110358 + itsplit 1 + acceleration/energy drift too large 3.56348642728959 + 14.4434329618764 split increased to 4 itime 110358 + itsplit 1 +Momenta zeroed out, time 22199.80 + acceleration/energy drift too large 4.11773973336731 + 18.5706206307794 split increased to 2 itime 111207 + itsplit 1 + acceleration/energy drift too large 3.38524153268669 + 16.0058423569188 split increased to 2 itime 111370 + itsplit 1 +Momenta zeroed out, time 22399.80 + acceleration/energy drift too large 4.99226595445756 + 28.9428438031905 split increased to 2 itime 112063 + itsplit 1 + acceleration/energy drift too large 4.94701846554063 + 15.4562438603814 split increased to 2 itime 112379 + itsplit 1 + acceleration/energy drift too large 5.38418748692090 + 17.5150483983054 split increased to 2 itime 112959 + itsplit 1 +Momenta zeroed out, time 22599.80 + acceleration/energy drift too large 4.80073249441936 + 12.7409788525072 split increased to 2 itime 113997 + itsplit 1 +Momenta zeroed out, time 22799.80 + acceleration/energy drift too large 3.44260224879708 + 13.2588926280048 split increased to 2 itime 114761 + itsplit 1 +Momenta zeroed out, time 22999.80 + acceleration/energy drift too large 2.73984603453271 + 13.0796989682524 split increased to 2 itime 115416 + itsplit 1 + acceleration/energy drift too large 5.09746023277998 + 28.3689005770428 split increased to 2 itime 115532 + itsplit 1 + acceleration/energy drift too large 4.58607063990025 + 20.1075449772896 split increased to 2 itime 115533 + itsplit 1 + acceleration/energy drift too large 4.67926855305305 + 16.7711602070683 split increased to 2 itime 115636 + itsplit 1 +Momenta zeroed out, time 23199.80 +Momenta zeroed out, time 23399.80 + acceleration/energy drift too large 11.3045612910662 + 74.7836501663367 split increased to 2 itime 117528 + itsplit 1 + acceleration/energy drift too large 2.40683062821860 + 15.4605055154806 split increased to 4 itime 117528 + itsplit 2 +Momenta zeroed out, time 23599.80 + acceleration/energy drift too large 6.79122056119080 + 18.4128303848429 split increased to 2 itime 118366 + itsplit 1 +Momenta zeroed out, time 23799.80 +Velocities reset to random values, time 23999.80 +Momenta zeroed out, time 23999.80 + acceleration/energy drift too large 2.54582514042143 + 12.2897665590270 split increased to 2 itime 120238 + itsplit 1 + acceleration/energy drift too large 3.99165745223302 + 11.5531599245373 split increased to 2 itime 120243 + itsplit 1 + acceleration/energy drift too large 14.9956851715969 + 83.2872136611871 split increased to 2 itime 120380 + itsplit 1 + acceleration/energy drift too large 3.66601036775748 + 19.8979787810892 split increased to 4 itime 120380 + itsplit 2 +Momenta zeroed out, time 24199.80 + acceleration/energy drift too large 5.99469349895207 + 36.2941203593108 split increased to 2 itime 121381 + itsplit 1 + acceleration/energy drift too large 4.16857023778813 + 13.4738969485970 split increased to 2 itime 121444 + itsplit 1 + acceleration/energy drift too large 11.9887382906055 + 61.9287307829636 split increased to 2 itime 121937 + itsplit 1 +Momenta zeroed out, time 24399.80 + acceleration/energy drift too large 5.62018784279489 + 10.3058213700565 split increased to 2 itime 122637 + itsplit 1 + acceleration/energy drift too large 4.07490094130644 + 15.6324301367323 split increased to 2 itime 122745 + itsplit 1 +Momenta zeroed out, time 24599.80 + acceleration/energy drift too large 3.83404952672186 + 10.4620836566494 split increased to 2 itime 123796 + itsplit 1 +Momenta zeroed out, time 24799.80 +Momenta zeroed out, time 24999.80 + acceleration/energy drift too large 5.82397756741535 + 14.5030548169751 split increased to 2 itime 125310 + itsplit 1 + acceleration/energy drift too large 2.94576055440352 + 14.2518141228923 split increased to 2 itime 125636 + itsplit 1 +Momenta zeroed out, time 25199.80 +Momenta zeroed out, time 25399.80 +Momenta zeroed out, time 25599.80 + acceleration/energy drift too large 6.57143859800343 + 15.4080972872323 split increased to 2 itime 128227 + itsplit 1 + acceleration/energy drift too large 3.20369646499780 + 13.5767178107917 split increased to 2 itime 128644 + itsplit 1 +Momenta zeroed out, time 25799.80 +Velocities reset to random values, time 25999.80 +Momenta zeroed out, time 25999.80 +Momenta zeroed out, time 26199.80 + acceleration/energy drift too large 5.43459597404979 + 14.2837448062952 split increased to 2 itime 131203 + itsplit 1 + acceleration/energy drift too large 7.54387425091133 + 28.2299625170843 split increased to 2 itime 131515 + itsplit 1 + acceleration/energy drift too large 2.157726160531515E-002 + 13.8675048373096 split increased to 2 itime 131516 + itsplit 1 +Momenta zeroed out, time 26399.80 +Momenta zeroed out, time 26599.80 + acceleration/energy drift too large 14.4315000451808 + 103.451829211955 split increased to 2 itime 133725 + itsplit 1 + acceleration/energy drift too large 8.92906112672807 + 24.8112718863091 split increased to 2 itime 133806 + itsplit 1 + acceleration/energy drift too large 5.25046276613645 + 14.0867918612042 split increased to 2 itime 133854 + itsplit 1 + acceleration/energy drift too large 3.65377409588539 + 14.1941731786151 split increased to 2 itime 133972 + itsplit 1 +Momenta zeroed out, time 26799.80 + acceleration/energy drift too large 2.54681105234314 + 12.0082176253332 split increased to 2 itime 134055 + itsplit 1 + acceleration/energy drift too large 10.0064914451231 + 51.8624555348701 split increased to 2 itime 134394 + itsplit 1 + acceleration/energy drift too large 3.27471086440832 + 23.5592571764176 split increased to 2 itime 134832 + itsplit 1 +Momenta zeroed out, time 26999.80 + acceleration/energy drift too large 6.16181410883865 + 15.4311992264301 split increased to 2 itime 135649 + itsplit 1 + acceleration/energy drift too large 8.42116858762023 + 35.7794635624094 split increased to 2 itime 135704 + itsplit 1 +Momenta zeroed out, time 27199.80 + acceleration/energy drift too large 4.02344386147479 + 20.7263571261171 split increased to 2 itime 136023 + itsplit 1 +Momenta zeroed out, time 27399.80 + acceleration/energy drift too large 5.90668297981771 + 33.6754436273777 split increased to 2 itime 137008 + itsplit 1 + acceleration/energy drift too large 4.54742360922268 + 20.8883773608790 split increased to 2 itime 137209 + itsplit 1 +Momenta zeroed out, time 27599.80 + acceleration/energy drift too large 6.10514206969080 + 31.1142591771009 split increased to 2 itime 138701 + itsplit 1 + acceleration/energy drift too large 4.99519319565088 + 21.6134944507130 split increased to 2 itime 138702 + itsplit 1 + acceleration/energy drift too large 6.85373405993572 + 23.1044464961346 split increased to 2 itime 138883 + itsplit 1 +Momenta zeroed out, time 27799.80 + acceleration/energy drift too large 4.21114108466048 + 18.3863051948086 split increased to 2 itime 139302 + itsplit 1 + acceleration/energy drift too large 5.75786189401323 + 14.8201484515952 split increased to 2 itime 139873 + itsplit 1 +Velocities reset to random values, time 27999.80 +Momenta zeroed out, time 27999.80 + acceleration/energy drift too large 5.57314695584294 + 12.5289728318285 split increased to 2 itime 140142 + itsplit 1 + acceleration/energy drift too large 2.43720160584915 + 13.0974664563319 split increased to 2 itime 140143 + itsplit 1 + acceleration/energy drift too large 6.36528368809314 + 21.6511845025752 split increased to 2 itime 140269 + itsplit 1 +Momenta zeroed out, time 28199.80 + acceleration/energy drift too large 4.05201020569734 + 13.6443723259940 split increased to 2 itime 141631 + itsplit 1 + acceleration/energy drift too large 3.70787174055453 + 16.0299680506341 split increased to 2 itime 141829 + itsplit 1 +Momenta zeroed out, time 28399.80 + acceleration/energy drift too large 4.27205919214008 + 10.0167626944826 split increased to 2 itime 142877 + itsplit 1 + acceleration/energy drift too large 6.90897822966411 + 26.4296751200888 split increased to 2 itime 142919 + itsplit 1 +Momenta zeroed out, time 28599.80 + acceleration/energy drift too large 16.4196386552798 + 96.3041677654949 split increased to 2 itime 143143 + itsplit 1 + acceleration/energy drift too large 4.00288937881321 + 10.1139970640700 split increased to 2 itime 143385 + itsplit 1 + acceleration/energy drift too large 4.35624789626064 + 10.3900524631408 split increased to 2 itime 143402 + itsplit 1 +Momenta zeroed out, time 28799.80 +Momenta zeroed out, time 28999.80 +Momenta zeroed out, time 29199.80 +Momenta zeroed out, time 29399.80 + acceleration/energy drift too large 4.50417233655553 + 10.5749659141557 split increased to 2 itime 147064 + itsplit 1 + acceleration/energy drift too large 7.55691143979338 + 31.5643540919534 split increased to 2 itime 147285 + itsplit 1 +Momenta zeroed out, time 29599.80 + acceleration/energy drift too large 5.16657263450599 + 15.6497126047108 split increased to 2 itime 148815 + itsplit 1 + acceleration/energy drift too large 6.07331614438081 + 14.3097555346318 split increased to 2 itime 148856 + itsplit 1 +Momenta zeroed out, time 29799.80 + acceleration/energy drift too large 5.28077657711533 + 22.1353029779743 split increased to 2 itime 149678 + itsplit 1 + acceleration/energy drift too large 6.44459352978095 + 13.3342617400404 split increased to 2 itime 149986 + itsplit 1 +Velocities reset to random values, time 29999.80 +Momenta zeroed out, time 29999.80 +Momenta zeroed out, time 30199.80 + acceleration/energy drift too large 4.42556093802982 + 18.2747300680792 split increased to 2 itime 151562 + itsplit 1 + acceleration/energy drift too large 9.35394719502049 + 41.1971363584150 split increased to 2 itime 151915 + itsplit 1 + acceleration/energy drift too large 2.12278951404024 + 10.0402531049675 split increased to 2 itime 151916 + itsplit 1 +Momenta zeroed out, time 30399.80 + acceleration/energy drift too large 5.81044561908799 + 38.2162685209991 split increased to 2 itime 152804 + itsplit 1 + acceleration/energy drift too large 6.49874793899098 + 15.8051537265148 split increased to 2 itime 152914 + itsplit 1 + acceleration/energy drift too large 6.92423644795132 + 30.4645370216060 split increased to 2 itime 152930 + itsplit 1 +Momenta zeroed out, time 30599.80 + acceleration/energy drift too large 6.71858077831213 + 49.1829722505105 split increased to 2 itime 153801 + itsplit 1 +Momenta zeroed out, time 30799.80 +Momenta zeroed out, time 30999.80 + acceleration/energy drift too large 8.00830648734912 + 58.9332458903159 split increased to 2 itime 155619 + itsplit 1 + acceleration/energy drift too large 3.77754163056045 + 19.0435342887755 split increased to 2 itime 155972 + itsplit 1 +Momenta zeroed out, time 31199.80 + acceleration/energy drift too large 5.78425974877836 + 16.2730587511347 split increased to 2 itime 156150 + itsplit 1 + acceleration/energy drift too large 4.01289093610122 + 11.1977317542176 split increased to 2 itime 156249 + itsplit 1 + acceleration/energy drift too large 5.53528845949331 + 27.9070541766290 split increased to 2 itime 156772 + itsplit 1 + acceleration/energy drift too large 3.56771422680121 + 12.4696201696142 split increased to 2 itime 156910 + itsplit 1 +Momenta zeroed out, time 31399.80 + acceleration/energy drift too large 4.36708651310153 + 22.9549700455150 split increased to 2 itime 157340 + itsplit 1 +Momenta zeroed out, time 31599.80 +Momenta zeroed out, time 31799.80 +Velocities reset to random values, time 31999.80 +Momenta zeroed out, time 31999.80 +Momenta zeroed out, time 32199.80 + acceleration/energy drift too large 7.23845937916221 + 16.6903652606407 split increased to 2 itime 161226 + itsplit 1 +Momenta zeroed out, time 32399.80 + acceleration/energy drift too large 2.39591018006739 + 10.7269238968260 split increased to 2 itime 162035 + itsplit 1 + acceleration/energy drift too large 6.70200593777565 + 30.7727083945639 split increased to 2 itime 162135 + itsplit 1 +Momenta zeroed out, time 32599.80 + acceleration/energy drift too large 3.84923493848455 + 11.0600560474115 split increased to 2 itime 163006 + itsplit 1 +Momenta zeroed out, time 32799.80 + acceleration/energy drift too large 7.58637234145062 + 23.7126989984365 split increased to 2 itime 164729 + itsplit 1 +Momenta zeroed out, time 32999.80 + acceleration/energy drift too large 2.63650804048129 + 15.0524427948758 split increased to 2 itime 165846 + itsplit 1 +Momenta zeroed out, time 33199.80 + acceleration/energy drift too large 6.10486243945910 + 12.1586476946778 split increased to 2 itime 166252 + itsplit 1 + acceleration/energy drift too large 6.47373187321083 + 11.0316459847481 split increased to 2 itime 166471 + itsplit 1 + acceleration/energy drift too large 6.93622820541845 + 22.7333559566747 split increased to 2 itime 166589 + itsplit 1 + acceleration/energy drift too large 2.82635525905986 + 11.3600632357378 split increased to 2 itime 166632 + itsplit 1 +Momenta zeroed out, time 33399.80 + acceleration/energy drift too large 3.69411153987005 + 14.9183678886827 split increased to 2 itime 167391 + itsplit 1 +Momenta zeroed out, time 33599.80 + acceleration/energy drift too large 2.68819283516897 + 15.2286112155497 split increased to 2 itime 168737 + itsplit 1 +Momenta zeroed out, time 33799.80 + acceleration/energy drift too large 5.22574360385330 + 14.4758283838960 split increased to 2 itime 169166 + itsplit 1 + acceleration/energy drift too large 5.27121090316179 + 15.8208674360980 split increased to 2 itime 169549 + itsplit 1 + acceleration/energy drift too large 4.72564293686609 + 15.5097041570745 split increased to 2 itime 169725 + itsplit 1 + acceleration/energy drift too large 4.76326703411257 + 21.9490183275985 split increased to 2 itime 169889 + itsplit 1 +Velocities reset to random values, time 33999.80 +Momenta zeroed out, time 33999.80 +Momenta zeroed out, time 34199.80 + acceleration/energy drift too large 4.76217035423867 + 10.1925742779037 split increased to 2 itime 171248 + itsplit 1 + acceleration/energy drift too large 4.47184042390503 + 10.9628339523230 split increased to 2 itime 171629 + itsplit 1 + acceleration/energy drift too large 6.99671399225545 + 24.2805174837386 split increased to 2 itime 171836 + itsplit 1 +Momenta zeroed out, time 34399.80 + acceleration/energy drift too large 12.2647935568910 + 68.3423257361545 split increased to 2 itime 172049 + itsplit 1 +Momenta zeroed out, time 34599.80 + acceleration/energy drift too large 4.34216120650211 + 19.6001440805897 split increased to 2 itime 173950 + itsplit 1 +Momenta zeroed out, time 34799.80 + acceleration/energy drift too large 4.34442350836070 + 13.8929184581489 split increased to 2 itime 174338 + itsplit 1 + acceleration/energy drift too large 9.91185697575660 + 45.0015341009372 split increased to 2 itime 174401 + itsplit 1 +Momenta zeroed out, time 34999.80 + acceleration/energy drift too large 2.17364298132907 + 10.3286326437513 split increased to 2 itime 175548 + itsplit 1 +Momenta zeroed out, time 35199.80 + acceleration/energy drift too large 6.06723879728366 + 15.7665395823099 split increased to 2 itime 176355 + itsplit 1 +Momenta zeroed out, time 35399.80 + acceleration/energy drift too large 9.30080431035013 + 39.8247451246376 split increased to 2 itime 177099 + itsplit 1 + acceleration/energy drift too large 4.36167659869390 + 20.5361041555779 split increased to 2 itime 177368 + itsplit 1 + acceleration/energy drift too large 5.50712623054394 + 17.9425569142295 split increased to 2 itime 177710 + itsplit 1 + acceleration/energy drift too large 2.75783896398727 + 12.8005621291056 split increased to 2 itime 177982 + itsplit 1 +Momenta zeroed out, time 35599.80 + acceleration/energy drift too large 4.64258391642269 + 16.9944071162784 split increased to 2 itime 178084 + itsplit 1 +Momenta zeroed out, time 35799.80 + acceleration/energy drift too large 12.6534135210203 + 65.2178412006118 split increased to 2 itime 179245 + itsplit 1 + acceleration/energy drift too large 2.27950445246093 + 11.7216456109941 split increased to 2 itime 179574 + itsplit 1 + acceleration/energy drift too large 6.92947750434641 + 16.5585095745653 split increased to 2 itime 179585 + itsplit 1 +Velocities reset to random values, time 35999.80 +Momenta zeroed out, time 35999.80 + acceleration/energy drift too large 7.87186118440994 + 29.3085569238472 split increased to 2 itime 180282 + itsplit 1 +Momenta zeroed out, time 36199.80 + acceleration/energy drift too large 5.09024565325038 + 27.5394917001429 split increased to 2 itime 181001 + itsplit 1 + acceleration/energy drift too large 4.48625837568966 + 27.6113885115903 split increased to 2 itime 181103 + itsplit 1 + acceleration/energy drift too large 3.59830202728527 + 10.9145706102332 split increased to 2 itime 181121 + itsplit 1 + acceleration/energy drift too large 15.8468124294139 + 96.2982943294224 split increased to 2 itime 181313 + itsplit 1 + acceleration/energy drift too large 3.49809356684356 + 13.6898095870223 split increased to 2 itime 181407 + itsplit 1 + acceleration/energy drift too large 6.73564400217156 + 46.9936977933456 split increased to 2 itime 181884 + itsplit 1 +Momenta zeroed out, time 36399.80 + acceleration/energy drift too large 2.98289337090824 + 14.8622775531189 split increased to 2 itime 182121 + itsplit 1 +Momenta zeroed out, time 36599.80 + acceleration/energy drift too large 4.94958128345915 + 26.2122080670720 split increased to 2 itime 183434 + itsplit 1 + acceleration/energy drift too large 4.11597221269267 + 13.4566517636773 split increased to 2 itime 183502 + itsplit 1 +Momenta zeroed out, time 36799.80 + acceleration/energy drift too large 2.41566069591917 + 11.1336654797886 split increased to 2 itime 184897 + itsplit 1 +Momenta zeroed out, time 36999.80 +Momenta zeroed out, time 37199.80 + acceleration/energy drift too large 11.3913335051639 + 55.6195802629973 split increased to 2 itime 186244 + itsplit 1 + acceleration/energy drift too large 2.62331936433728 + 11.8557465593794 split increased to 4 itime 186244 + itsplit 2 +Momenta zeroed out, time 37399.80 +Momenta zeroed out, time 37599.80 + acceleration/energy drift too large 4.84409536436389 + 27.4159481284156 split increased to 2 itime 188459 + itsplit 1 +Momenta zeroed out, time 37799.80 +Velocities reset to random values, time 37999.80 +Momenta zeroed out, time 37999.80 +Momenta zeroed out, time 38199.80 +Momenta zeroed out, time 38399.80 + acceleration/energy drift too large 2.63080875382213 + 14.3051938310207 split increased to 2 itime 192472 + itsplit 1 +Momenta zeroed out, time 38599.80 + acceleration/energy drift too large 5.85245168158156 + 41.9487732931891 split increased to 2 itime 193053 + itsplit 1 + acceleration/energy drift too large 3.29251378109830 + 11.3580519857113 split increased to 2 itime 193054 + itsplit 1 + acceleration/energy drift too large 3.87122045580061 + 11.1420745180967 split increased to 2 itime 193782 + itsplit 1 +Momenta zeroed out, time 38799.80 + acceleration/energy drift too large 3.43933590259810 + 22.8923844963943 split increased to 2 itime 194760 + itsplit 1 +Momenta zeroed out, time 38999.80 + acceleration/energy drift too large 6.03622339046130 + 40.5101997674089 split increased to 2 itime 195131 + itsplit 1 + acceleration/energy drift too large 4.25809513065261 + 10.1578236919262 split increased to 2 itime 195374 + itsplit 1 +Momenta zeroed out, time 39199.80 + acceleration/energy drift too large 3.52865625566624 + 12.4020986246449 split increased to 2 itime 196038 + itsplit 1 + acceleration/energy drift too large 4.70854638815730 + 11.4161943020224 split increased to 2 itime 196082 + itsplit 1 +Momenta zeroed out, time 39399.80 + acceleration/energy drift too large 2.87368740805248 + 19.4782287711704 split increased to 2 itime 197112 + itsplit 1 + acceleration/energy drift too large 5.27983480572350 + 15.8815114477953 split increased to 2 itime 197131 + itsplit 1 + acceleration/energy drift too large 3.22261250888278 + 22.4276670504183 split increased to 2 itime 197444 + itsplit 1 +Momenta zeroed out, time 39599.80 + acceleration/energy drift too large 10.1810226148406 + 44.6976099847423 split increased to 2 itime 198950 + itsplit 1 +Momenta zeroed out, time 39799.80 + acceleration/energy drift too large 2.77614479328298 + 13.2965171660043 split increased to 2 itime 199020 + itsplit 1 + acceleration/energy drift too large 4.76007445938082 + 30.9551557233983 split increased to 2 itime 199028 + itsplit 1 + acceleration/energy drift too large 4.23101814105091 + 19.9292541689526 split increased to 2 itime 199409 + itsplit 1 +Velocities reset to random values, time 39999.80 +Momenta zeroed out, time 39999.80 +Momenta zeroed out, time 40199.80 + acceleration/energy drift too large 7.62741655902490 + 25.4163435894021 split increased to 2 itime 201570 + itsplit 1 +Momenta zeroed out, time 40399.80 + acceleration/energy drift too large 4.52503841342326 + 24.6124037426883 split increased to 2 itime 202251 + itsplit 1 + acceleration/energy drift too large 3.88274208852350 + 24.6266128988635 split increased to 2 itime 202411 + itsplit 1 + acceleration/energy drift too large 3.79743820501617 + 16.3133976292132 split increased to 2 itime 202551 + itsplit 1 +Momenta zeroed out, time 40599.80 +Momenta zeroed out, time 40799.80 + acceleration/energy drift too large 5.20121809001346 + 16.6133619851996 split increased to 2 itime 204320 + itsplit 1 +Momenta zeroed out, time 40999.80 + acceleration/energy drift too large 2.59621992494410 + 11.0883568861054 split increased to 2 itime 205027 + itsplit 1 + acceleration/energy drift too large 4.19759149587807 + 21.4647568297882 split increased to 2 itime 205352 + itsplit 1 +Momenta zeroed out, time 41199.80 + acceleration/energy drift too large 7.48117219257400 + 34.0436859290770 split increased to 2 itime 206012 + itsplit 1 +Momenta zeroed out, time 41399.80 +Momenta zeroed out, time 41599.80 + acceleration/energy drift too large 4.62623893813138 + 10.0459698710128 split increased to 2 itime 208218 + itsplit 1 + acceleration/energy drift too large 4.93737144086522 + 15.5920950032545 split increased to 2 itime 208766 + itsplit 1 +Momenta zeroed out, time 41799.80 + acceleration/energy drift too large 3.36425193731204 + 14.1789302382326 split increased to 2 itime 209201 + itsplit 1 +Velocities reset to random values, time 41999.80 +Momenta zeroed out, time 41999.80 +Momenta zeroed out, time 42199.80 + acceleration/energy drift too large 3.77205691363407 + 22.8640266799720 split increased to 2 itime 211877 + itsplit 1 + acceleration/energy drift too large 3.25063056853301 + 10.8197411076988 split increased to 2 itime 211878 + itsplit 1 + acceleration/energy drift too large 8.72229218992184 + 21.6817019278318 split increased to 2 itime 211991 + itsplit 1 +Momenta zeroed out, time 42399.80 + acceleration/energy drift too large 2.44857681849421 + 11.1749582562491 split increased to 2 itime 212345 + itsplit 1 +Momenta zeroed out, time 42599.80 + acceleration/energy drift too large 4.35675184834017 + 19.1565887042074 split increased to 2 itime 213148 + itsplit 1 + acceleration/energy drift too large 4.57874855662434 + 22.2800973693459 split increased to 2 itime 213267 + itsplit 1 + acceleration/energy drift too large 5.36247884625041 + 11.3172806333893 split increased to 2 itime 213751 + itsplit 1 + acceleration/energy drift too large 6.32871530842363 + 11.7279863093791 split increased to 2 itime 213752 + itsplit 1 +Momenta zeroed out, time 42799.80 + acceleration/energy drift too large 5.49926708549883 + 13.4009763350718 split increased to 2 itime 214114 + itsplit 1 +Momenta zeroed out, time 42999.80 +Momenta zeroed out, time 43199.80 +Momenta zeroed out, time 43399.80 + acceleration/energy drift too large 13.3075348832241 + 99.2350462353544 split increased to 2 itime 217020 + itsplit 1 + acceleration/energy drift too large 2.25630475645161 + 12.6781829290045 split increased to 4 itime 217020 + itsplit 2 +Momenta zeroed out, time 43599.80 + acceleration/energy drift too large 10.8995909036079 + 56.3075806559874 split increased to 2 itime 218902 + itsplit 1 + acceleration/energy drift too large 6.52452945567379 + 20.3708316642403 split increased to 2 itime 218974 + itsplit 1 +Momenta zeroed out, time 43799.80 + acceleration/energy drift too large 4.93251697722438 + 12.4035642112150 split increased to 2 itime 219206 + itsplit 1 + acceleration/energy drift too large 8.09013789509194 + 33.3547555559894 split increased to 2 itime 219751 + itsplit 1 + acceleration/energy drift too large 5.52959184101969 + 15.5536768049202 split increased to 2 itime 219986 + itsplit 1 +Velocities reset to random values, time 43999.80 +Momenta zeroed out, time 43999.80 + acceleration/energy drift too large 5.80503217189121 + 16.0301679229583 split increased to 2 itime 220892 + itsplit 1 +Momenta zeroed out, time 44199.80 +Momenta zeroed out, time 44399.80 + acceleration/energy drift too large 4.22394105256786 + 11.1504572361215 split increased to 2 itime 222128 + itsplit 1 + acceleration/energy drift too large 4.70241183270541 + 13.1618469224466 split increased to 2 itime 222507 + itsplit 1 + acceleration/energy drift too large 5.67098749398335 + 18.2750647288862 split increased to 2 itime 222894 + itsplit 1 +Momenta zeroed out, time 44599.80 + acceleration/energy drift too large 2.56036913388845 + 12.9611329345600 split increased to 2 itime 223271 + itsplit 1 +Momenta zeroed out, time 44799.80 + acceleration/energy drift too large 5.42218952003195 + 21.7285951855936 split increased to 2 itime 224012 + itsplit 1 + acceleration/energy drift too large 10.9118969585133 + 44.8092518874435 split increased to 2 itime 224186 + itsplit 1 + acceleration/energy drift too large 4.53456750228271 + 10.8362820909243 split increased to 2 itime 224355 + itsplit 1 +Momenta zeroed out, time 44999.80 + acceleration/energy drift too large 18.7666357124415 + 167.650866610690 split increased to 2 itime 225419 + itsplit 1 + acceleration/energy drift too large 5.90293101516169 + 14.9359466097763 split increased to 2 itime 225914 + itsplit 1 +Momenta zeroed out, time 45199.80 +Momenta zeroed out, time 45399.80 + acceleration/energy drift too large 12.9719389471707 + 55.5120567489635 split increased to 2 itime 227919 + itsplit 1 + acceleration/energy drift too large 3.30681729135966 + 24.3784815030577 split increased to 2 itime 227920 + itsplit 1 +Momenta zeroed out, time 45599.80 + acceleration/energy drift too large 19.9573651421528 + 112.391166391494 split increased to 2 itime 228151 + itsplit 1 +Momenta zeroed out, time 45799.80 + acceleration/energy drift too large 4.46265807889699 + 10.3674131689137 split increased to 2 itime 229100 + itsplit 1 +Velocities reset to random values, time 45999.80 +Momenta zeroed out, time 45999.80 +Momenta zeroed out, time 46199.80 + acceleration/energy drift too large 4.79571567947441 + 10.5471967538136 split increased to 2 itime 231145 + itsplit 1 + acceleration/energy drift too large 4.51722444470865 + 19.9493411263793 split increased to 2 itime 231448 + itsplit 1 + acceleration/energy drift too large 3.04055997286420 + 11.8742347967226 split increased to 2 itime 231616 + itsplit 1 +Momenta zeroed out, time 46399.80 + acceleration/energy drift too large 5.36947467950033 + 16.1501834637462 split increased to 2 itime 232243 + itsplit 1 + acceleration/energy drift too large 3.05060029874410 + 22.6769372797101 split increased to 2 itime 232734 + itsplit 1 +Momenta zeroed out, time 46599.80 + acceleration/energy drift too large 4.17886586861917 + 11.1126969814145 split increased to 2 itime 233392 + itsplit 1 + acceleration/energy drift too large 2.92429370872342 + 10.5955996496315 split increased to 2 itime 233395 + itsplit 1 +Momenta zeroed out, time 46799.80 + acceleration/energy drift too large 2.85706373430658 + 14.0758245789759 split increased to 2 itime 234182 + itsplit 1 + acceleration/energy drift too large 4.35998962929873 + 18.4501746195507 split increased to 2 itime 234840 + itsplit 1 +Momenta zeroed out, time 46999.80 +Momenta zeroed out, time 47199.80 +Momenta zeroed out, time 47399.80 + acceleration/energy drift too large 8.10725007309629 + 28.2189837860660 split increased to 2 itime 237916 + itsplit 1 +Momenta zeroed out, time 47599.80 +Momenta zeroed out, time 47799.80 + acceleration/energy drift too large 4.79181784218803 + 10.1970168218079 split increased to 2 itime 239545 + itsplit 1 +Velocities reset to random values, time 47999.80 +Momenta zeroed out, time 47999.80 + acceleration/energy drift too large 6.42042532138955 + 31.8051383465132 split increased to 2 itime 240060 + itsplit 1 + acceleration/energy drift too large 7.38617024901516 + 31.1696557500989 split increased to 2 itime 240377 + itsplit 1 +Momenta zeroed out, time 48199.80 + acceleration/energy drift too large 3.96421366387190 + 32.5131868754114 split increased to 2 itime 241710 + itsplit 1 +Momenta zeroed out, time 48399.80 + acceleration/energy drift too large 7.61538988508172 + 22.2549401305335 split increased to 2 itime 242736 + itsplit 1 +Momenta zeroed out, time 48599.80 + acceleration/energy drift too large 5.32250023262928 + 11.3295968897835 split increased to 2 itime 243026 + itsplit 1 + acceleration/energy drift too large 4.73112305778478 + 10.8647407454535 split increased to 2 itime 243555 + itsplit 1 +Momenta zeroed out, time 48799.80 +Momenta zeroed out, time 48999.80 + acceleration/energy drift too large 2.72499837255420 + 15.2615640216317 split increased to 2 itime 245673 + itsplit 1 +Momenta zeroed out, time 49199.80 +Momenta zeroed out, time 49399.80 + acceleration/energy drift too large 9.66911483357233 + 29.2611464195138 split increased to 2 itime 247011 + itsplit 1 + acceleration/energy drift too large 10.1451810133223 + 43.6496593873974 split increased to 2 itime 247940 + itsplit 1 +Momenta zeroed out, time 49599.80 + acceleration/energy drift too large 10.4627748054398 + 34.7769384306622 split increased to 2 itime 248576 + itsplit 1 + acceleration/energy drift too large 22.7623781203362 + 156.893405561557 split increased to 2 itime 248653 + itsplit 1 + acceleration/energy drift too large 3.58950931506565 + 15.7389438735817 split increased to 2 itime 248920 + itsplit 1 +Momenta zeroed out, time 49799.80 + acceleration/energy drift too large 2.14934653007033 + 14.0396672411991 split increased to 2 itime 249638 + itsplit 1 + acceleration/energy drift too large 5.04397097798559 + 11.2334985592854 split increased to 2 itime 249818 + itsplit 1 +Velocities reset to random values, time 49999.80 +Momenta zeroed out, time 49999.80 + acceleration/energy drift too large 5.17752050357271 + 17.9098839244710 split increased to 2 itime 250513 + itsplit 1 +Momenta zeroed out, time 50199.80 +Momenta zeroed out, time 50399.80 + acceleration/energy drift too large 3.81461091235893 + 10.7001543656587 split increased to 2 itime 252002 + itsplit 1 + acceleration/energy drift too large 12.0944690560239 + 46.9616154654122 split increased to 2 itime 252395 + itsplit 1 + acceleration/energy drift too large 13.1828551598393 + 84.2725858312848 split increased to 2 itime 252767 + itsplit 1 + acceleration/energy drift too large 4.47996644380525 + 27.5390986432392 split increased to 2 itime 252976 + itsplit 1 +Momenta zeroed out, time 50599.80 + acceleration/energy drift too large 4.11519843687204 + 19.5845880602359 split increased to 2 itime 253072 + itsplit 1 + acceleration/energy drift too large 4.92299608260886 + 27.5061409205546 split increased to 2 itime 253403 + itsplit 1 +Momenta zeroed out, time 50799.80 + acceleration/energy drift too large 5.92976274965243 + 18.6512089412644 split increased to 2 itime 254347 + itsplit 1 + acceleration/energy drift too large 3.04293022351621 + 13.2667317068259 split increased to 2 itime 254559 + itsplit 1 + acceleration/energy drift too large 11.8484008823396 + 69.3056808100978 split increased to 2 itime 254663 + itsplit 1 + acceleration/energy drift too large 3.00797255603381 + 16.9583601571564 split increased to 4 itime 254663 + itsplit 2 +Momenta zeroed out, time 50999.80 +Momenta zeroed out, time 51199.80 + acceleration/energy drift too large 11.1818283234078 + 73.9214974882621 split increased to 2 itime 256111 + itsplit 1 +Momenta zeroed out, time 51399.80 + acceleration/energy drift too large 2.28885003201943 + 10.0596909049925 split increased to 2 itime 257241 + itsplit 1 + acceleration/energy drift too large 2.86962509051141 + 10.5136705429334 split increased to 2 itime 257265 + itsplit 1 + acceleration/energy drift too large 4.26673979002946 + 12.5077633647258 split increased to 2 itime 257852 + itsplit 1 +Momenta zeroed out, time 51599.80 +Momenta zeroed out, time 51799.80 + acceleration/energy drift too large 5.60855901841793 + 18.8402718729825 split increased to 2 itime 259450 + itsplit 1 + acceleration/energy drift too large 3.29811033855557 + 10.8399064721336 split increased to 2 itime 259495 + itsplit 1 +Velocities reset to random values, time 51999.80 +Momenta zeroed out, time 51999.80 +Momenta zeroed out, time 52199.80 + acceleration/energy drift too large 3.05798610268889 + 12.4356969608517 split increased to 2 itime 261540 + itsplit 1 + acceleration/energy drift too large 3.45511975159287 + 11.3900481404753 split increased to 2 itime 261966 + itsplit 1 +Momenta zeroed out, time 52399.80 + acceleration/energy drift too large 4.66392623976399 + 18.9212407800666 split increased to 2 itime 262175 + itsplit 1 +Momenta zeroed out, time 52599.80 + acceleration/energy drift too large 9.94653316792705 + 50.7888259932232 split increased to 2 itime 263975 + itsplit 1 + acceleration/energy drift too large 2.32630744787730 + 11.3369719429769 split increased to 4 itime 263975 + itsplit 2 +Momenta zeroed out, time 52799.80 + acceleration/energy drift too large 10.7079090141755 + 61.3898075831213 split increased to 2 itime 264143 + itsplit 1 + acceleration/energy drift too large 2.92535697668330 + 20.2638661114774 split increased to 2 itime 264144 + itsplit 1 + acceleration/energy drift too large 4.06946933820611 + 20.1027302562355 split increased to 2 itime 264483 + itsplit 1 + acceleration/energy drift too large 1.94396132301400 + 10.2456927378659 split increased to 2 itime 264609 + itsplit 1 +Momenta zeroed out, time 52999.80 + acceleration/energy drift too large 2.95903879162896 + 13.7400518011514 split increased to 2 itime 265187 + itsplit 1 +Momenta zeroed out, time 53199.80 + acceleration/energy drift too large 5.95621907537501 + 14.7823312726746 split increased to 2 itime 266884 + itsplit 1 +Momenta zeroed out, time 53399.80 + acceleration/energy drift too large 3.28125999529464 + 25.1419802819122 split increased to 2 itime 267661 + itsplit 1 + acceleration/energy drift too large 3.36411887221146 + 11.8020376288320 split increased to 2 itime 267916 + itsplit 1 +Momenta zeroed out, time 53599.80 +Momenta zeroed out, time 53799.80 +Velocities reset to random values, time 53999.80 +Momenta zeroed out, time 53999.80 +Momenta zeroed out, time 54199.80 + acceleration/energy drift too large 6.11666182264244 + 18.5037707584310 split increased to 2 itime 271328 + itsplit 1 + acceleration/energy drift too large 7.50698804856513 + 24.7347781720417 split increased to 2 itime 271978 + itsplit 1 +Momenta zeroed out, time 54399.80 + acceleration/energy drift too large 4.29566434208766 + 10.5922828787652 split increased to 2 itime 272708 + itsplit 1 +Momenta zeroed out, time 54599.80 + acceleration/energy drift too large 5.71469171485344 + 12.8044163539459 split increased to 2 itime 273111 + itsplit 1 + acceleration/energy drift too large 5.99247664497406 + 15.5098936138122 split increased to 2 itime 273458 + itsplit 1 + acceleration/energy drift too large 3.50176618985209 + 11.1237011820231 split increased to 2 itime 273593 + itsplit 1 +Momenta zeroed out, time 54799.80 + acceleration/energy drift too large 4.29199785411649 + 22.7929282655774 split increased to 2 itime 274254 + itsplit 1 + acceleration/energy drift too large 4.28868692071474 + 24.8134633495258 split increased to 2 itime 274448 + itsplit 1 + acceleration/energy drift too large 8.96586584921917 + 38.3511021236597 split increased to 2 itime 274646 + itsplit 1 + acceleration/energy drift too large 0.353843438499742 + 11.3699819648410 split increased to 2 itime 274647 + itsplit 1 + acceleration/energy drift too large 4.34472334262090 + 20.3453415086620 split increased to 2 itime 274685 + itsplit 1 +Momenta zeroed out, time 54999.80 + acceleration/energy drift too large 4.05753765767535 + 11.2850554910791 split increased to 2 itime 275040 + itsplit 1 + acceleration/energy drift too large 2.62779382269098 + 13.0429518049019 split increased to 2 itime 275693 + itsplit 1 +Momenta zeroed out, time 55199.80 + acceleration/energy drift too large 10.8786166612056 + 43.5818920666851 split increased to 2 itime 276049 + itsplit 1 + acceleration/energy drift too large 3.00181392655333 + 14.6537094352049 split increased to 4 itime 276049 + itsplit 1 +Momenta zeroed out, time 55399.80 + acceleration/energy drift too large 5.73022949856771 + 14.7779664858618 split increased to 2 itime 277321 + itsplit 1 +Momenta zeroed out, time 55599.80 + acceleration/energy drift too large 5.03889061240920 + 29.4174253475293 split increased to 2 itime 278027 + itsplit 1 + acceleration/energy drift too large 8.37930896733226 + 37.3884600391188 split increased to 2 itime 278130 + itsplit 1 +Momenta zeroed out, time 55799.80 +Velocities reset to random values, time 55999.80 +Momenta zeroed out, time 55999.80 + acceleration/energy drift too large 2.54867308425212 + 12.3990651368785 split increased to 2 itime 280377 + itsplit 1 +Momenta zeroed out, time 56199.80 +Momenta zeroed out, time 56399.80 + acceleration/energy drift too large 3.23964595498835 + 11.0848942513090 split increased to 2 itime 282167 + itsplit 1 + acceleration/energy drift too large 3.32310263285587 + 12.8895902229377 split increased to 2 itime 282168 + itsplit 1 + acceleration/energy drift too large 3.08382300639117 + 11.3329011258322 split increased to 2 itime 282821 + itsplit 1 +Momenta zeroed out, time 56599.80 + acceleration/energy drift too large 2.82211099636691 + 17.6502303478920 split increased to 2 itime 283075 + itsplit 1 +Momenta zeroed out, time 56799.80 + acceleration/energy drift too large 8.88564281362752 + 39.9563516642719 split increased to 2 itime 284516 + itsplit 1 +Momenta zeroed out, time 56999.80 +Momenta zeroed out, time 57199.80 +Momenta zeroed out, time 57399.80 + acceleration/energy drift too large 5.92005204835545 + 21.4615811429645 split increased to 2 itime 287271 + itsplit 1 +Momenta zeroed out, time 57599.80 + acceleration/energy drift too large 9.63086437928007 + 36.7143658868249 split increased to 2 itime 288622 + itsplit 1 +Momenta zeroed out, time 57799.80 + acceleration/energy drift too large 5.18942624050852 + 19.5742424531959 split increased to 2 itime 289228 + itsplit 1 + acceleration/energy drift too large 5.05057235613192 + 28.4956523022147 split increased to 2 itime 289429 + itsplit 1 + acceleration/energy drift too large 11.5894112251926 + 46.1749759746251 split increased to 2 itime 289755 + itsplit 1 +Velocities reset to random values, time 57999.80 +Momenta zeroed out, time 57999.80 + acceleration/energy drift too large 6.64978768621548 + 29.5956506936100 split increased to 2 itime 290113 + itsplit 1 + acceleration/energy drift too large 5.35561250728116 + 26.1793433193307 split increased to 2 itime 290825 + itsplit 1 +Momenta zeroed out, time 58199.80 +Momenta zeroed out, time 58399.80 + acceleration/energy drift too large 2.67289588475819 + 13.4696298503216 split increased to 2 itime 292032 + itsplit 1 + acceleration/energy drift too large 9.43147247931350 + 37.0159088742109 split increased to 2 itime 292871 + itsplit 1 +Momenta zeroed out, time 58599.80 + acceleration/energy drift too large 5.74433814043723 + 15.1048224282551 split increased to 2 itime 293052 + itsplit 1 + acceleration/energy drift too large 5.56812678522420 + 21.4336055582630 split increased to 2 itime 293550 + itsplit 1 +Momenta zeroed out, time 58799.80 + acceleration/energy drift too large 3.78311895445858 + 13.6848281087332 split increased to 2 itime 294151 + itsplit 1 + acceleration/energy drift too large 5.94358266876497 + 28.6042913345719 split increased to 2 itime 294626 + itsplit 1 +Momenta zeroed out, time 58999.80 + acceleration/energy drift too large 3.05238458857579 + 12.2266273330826 split increased to 2 itime 295042 + itsplit 1 +Momenta zeroed out, time 59199.80 +Momenta zeroed out, time 59399.80 + acceleration/energy drift too large 3.92558834014781 + 17.5621061232049 split increased to 2 itime 297234 + itsplit 1 +Momenta zeroed out, time 59599.80 +Momenta zeroed out, time 59799.80 + acceleration/energy drift too large 6.38825334274902 + 43.7072286679121 split increased to 2 itime 299807 + itsplit 1 +Velocities reset to random values, time 59999.80 +Momenta zeroed out, time 59999.80 + acceleration/energy drift too large 6.35749580819982 + 21.0614147017644 split increased to 2 itime 300456 + itsplit 1 + acceleration/energy drift too large 4.39188139628842 + 10.5724434871926 split increased to 2 itime 300970 + itsplit 1 +Momenta zeroed out, time 60199.80 + acceleration/energy drift too large 5.42751636321964 + 17.0252111336135 split increased to 2 itime 301324 + itsplit 1 +Momenta zeroed out, time 60399.80 + acceleration/energy drift too large 4.35838682237656 + 11.6900754527880 split increased to 2 itime 302192 + itsplit 1 +Momenta zeroed out, time 60599.80 + acceleration/energy drift too large 2.00837274153176 + 12.8752801695296 split increased to 2 itime 303087 + itsplit 1 + acceleration/energy drift too large 6.61718471378079 + 17.3099137294181 split increased to 2 itime 303441 + itsplit 1 +Momenta zeroed out, time 60799.80 +Momenta zeroed out, time 60999.80 + acceleration/energy drift too large 12.1627365985577 + 59.3374236411302 split increased to 2 itime 305220 + itsplit 1 +Momenta zeroed out, time 61199.80 + acceleration/energy drift too large 4.58763932017677 + 18.7688508325689 split increased to 2 itime 306621 + itsplit 1 + acceleration/energy drift too large 7.23284203837566 + 50.5228227386465 split increased to 2 itime 306822 + itsplit 1 + acceleration/energy drift too large 4.11247997355134 + 19.1856411454987 split increased to 2 itime 306829 + itsplit 1 +Momenta zeroed out, time 61399.80 + acceleration/energy drift too large 5.88762220163927 + 20.5537585091689 split increased to 2 itime 307465 + itsplit 1 +Momenta zeroed out, time 61599.80 +Momenta zeroed out, time 61799.80 + acceleration/energy drift too large 4.83027901767897 + 24.6230303135887 split increased to 2 itime 309631 + itsplit 1 + acceleration/energy drift too large 4.98816473885811 + 10.3557379614162 split increased to 2 itime 309734 + itsplit 1 +Velocities reset to random values, time 61999.80 +Momenta zeroed out, time 61999.80 + acceleration/energy drift too large 4.83557512692368 + 19.3149517354254 split increased to 2 itime 310354 + itsplit 1 +Momenta zeroed out, time 62199.80 +Momenta zeroed out, time 62399.80 +Momenta zeroed out, time 62599.80 + acceleration/energy drift too large 4.81341811726039 + 17.6002000989070 split increased to 2 itime 313038 + itsplit 1 + acceleration/energy drift too large 10.8794586308488 + 55.8860755721471 split increased to 2 itime 313261 + itsplit 1 +Momenta zeroed out, time 62799.80 + acceleration/energy drift too large 3.59431032834485 + 12.3614433620059 split increased to 2 itime 314744 + itsplit 1 +Momenta zeroed out, time 62999.80 +Momenta zeroed out, time 63199.80 + acceleration/energy drift too large 3.42683026035737 + 10.0277780885968 split increased to 2 itime 316412 + itsplit 1 + acceleration/energy drift too large 4.10094821233602 + 10.1458668485881 split increased to 2 itime 316656 + itsplit 1 +Momenta zeroed out, time 63399.80 + acceleration/energy drift too large 4.11111281937548 + 15.6261358371773 split increased to 2 itime 317376 + itsplit 1 + acceleration/energy drift too large 1.94938998846844 + 11.2456726321757 split increased to 2 itime 317906 + itsplit 1 +Momenta zeroed out, time 63599.80 + acceleration/energy drift too large 3.78492858702830 + 11.0382984523878 split increased to 2 itime 318192 + itsplit 1 +Momenta zeroed out, time 63799.80 + acceleration/energy drift too large 6.10550267717221 + 13.9696741065618 split increased to 2 itime 319325 + itsplit 1 +Velocities reset to random values, time 63999.80 +Momenta zeroed out, time 63999.80 + acceleration/energy drift too large 6.53946257578652 + 12.9208737168427 split increased to 2 itime 320075 + itsplit 1 + acceleration/energy drift too large 5.90528690477509 + 13.5713749839986 split increased to 2 itime 320570 + itsplit 1 +Momenta zeroed out, time 64199.80 + acceleration/energy drift too large 3.90004655928831 + 11.3451026912235 split increased to 2 itime 321389 + itsplit 1 + acceleration/energy drift too large 5.36814526066160 + 10.5868512603797 split increased to 2 itime 321798 + itsplit 1 + acceleration/energy drift too large 3.71004751531526 + 19.2002754186548 split increased to 2 itime 321921 + itsplit 1 +Momenta zeroed out, time 64399.80 + acceleration/energy drift too large 7.18891468861668 + 22.1829419228816 split increased to 2 itime 322037 + itsplit 1 +Momenta zeroed out, time 64599.80 + acceleration/energy drift too large 5.63608863677387 + 10.3367038708105 split increased to 2 itime 323893 + itsplit 1 + acceleration/energy drift too large 1.24422835022306 + 11.6043702070154 split increased to 2 itime 323967 + itsplit 1 +Momenta zeroed out, time 64799.80 + acceleration/energy drift too large 2.23348782543983 + 10.2474803609947 split increased to 2 itime 324074 + itsplit 1 + acceleration/energy drift too large 3.46457236451140 + 12.1619762285294 split increased to 2 itime 324441 + itsplit 1 +Momenta zeroed out, time 64999.80 + acceleration/energy drift too large 5.04370532980088 + 15.1652250155027 split increased to 2 itime 325010 + itsplit 1 +Momenta zeroed out, time 65199.80 + acceleration/energy drift too large 15.6415064521731 + 76.6444524698535 split increased to 2 itime 326430 + itsplit 1 +Momenta zeroed out, time 65399.80 + acceleration/energy drift too large 2.28368639076250 + 10.3728162187096 split increased to 2 itime 327100 + itsplit 1 + acceleration/energy drift too large 4.77267483894733 + 11.8483352067233 split increased to 2 itime 327166 + itsplit 1 + acceleration/energy drift too large 6.87938086393004 + 23.0358398554207 split increased to 2 itime 327641 + itsplit 1 + acceleration/energy drift too large 4.86736240775017 + 19.2968251488711 split increased to 2 itime 327695 + itsplit 1 +Momenta zeroed out, time 65599.80 + acceleration/energy drift too large 5.15657839897105 + 25.5356953195185 split increased to 2 itime 328005 + itsplit 1 + acceleration/energy drift too large 3.55626556289780 + 17.2874912384182 split increased to 2 itime 328008 + itsplit 1 + acceleration/energy drift too large 1.30277086889810 + 10.5915774710992 split increased to 2 itime 328970 + itsplit 1 +Momenta zeroed out, time 65799.80 + acceleration/energy drift too large 6.29964811464055 + 54.0923161791786 split increased to 2 itime 329205 + itsplit 1 + acceleration/energy drift too large 4.37785563261213 + 11.5823953643452 split increased to 2 itime 329774 + itsplit 1 +Velocities reset to random values, time 65999.80 +Momenta zeroed out, time 65999.80 + acceleration/energy drift too large 10.9252298207871 + 64.7680845674310 split increased to 2 itime 330532 + itsplit 1 + acceleration/energy drift too large 5.90273958119721 + 10.5286466219976 split increased to 2 itime 330574 + itsplit 1 +Momenta zeroed out, time 66199.80 + acceleration/energy drift too large 8.88958434345352 + 91.0037804482848 split increased to 2 itime 331205 + itsplit 1 + acceleration/energy drift too large 1.74339450507547 + 13.5221623092329 split increased to 4 itime 331205 + itsplit 1 + acceleration/energy drift too large 4.04030445321603 + 15.9118941556641 split increased to 2 itime 331307 + itsplit 1 + acceleration/energy drift too large 6.31304662847172 + 26.5793936368635 split increased to 2 itime 331838 + itsplit 1 + acceleration/energy drift too large 11.3633715640128 + 43.1904731199009 split increased to 2 itime 331916 + itsplit 1 +Momenta zeroed out, time 66399.80 + acceleration/energy drift too large 6.30040760965242 + 18.0893954311784 split increased to 2 itime 332092 + itsplit 1 + acceleration/energy drift too large 4.62434536608630 + 18.4840889890793 split increased to 2 itime 332507 + itsplit 1 + acceleration/energy drift too large 1.64552053526609 + 10.0834019875206 split increased to 2 itime 332787 + itsplit 1 +Momenta zeroed out, time 66599.80 +Momenta zeroed out, time 66799.80 + acceleration/energy drift too large 4.37849917392116 + 12.8402296241184 split increased to 2 itime 334894 + itsplit 1 +Momenta zeroed out, time 66999.80 + acceleration/energy drift too large 3.39831429067835 + 10.8115851631288 split increased to 2 itime 335345 + itsplit 1 + acceleration/energy drift too large 1.32249449010150 + 16.1537331224081 split increased to 2 itime 335480 + itsplit 1 +Momenta zeroed out, time 67199.80 + acceleration/energy drift too large 7.28268541741929 + 25.8644260767707 split increased to 2 itime 336840 + itsplit 1 +Momenta zeroed out, time 67399.80 + acceleration/energy drift too large 6.28162237336667 + 22.1596990502668 split increased to 2 itime 337218 + itsplit 1 +Momenta zeroed out, time 67599.80 +Momenta zeroed out, time 67799.80 + acceleration/energy drift too large 9.41977509062767 + 38.2225390810118 split increased to 2 itime 339032 + itsplit 1 + acceleration/energy drift too large 5.37923216940372 + 27.4707169494073 split increased to 2 itime 339441 + itsplit 1 + acceleration/energy drift too large 5.55879230616207 + 10.0303204802687 split increased to 2 itime 339667 + itsplit 1 + acceleration/energy drift too large 3.48901655276500 + 12.6708571239139 split increased to 2 itime 339744 + itsplit 1 +Velocities reset to random values, time 67999.80 +Momenta zeroed out, time 67999.80 +Momenta zeroed out, time 68199.80 + acceleration/energy drift too large 5.37247310902419 + 15.5916231736703 split increased to 2 itime 341237 + itsplit 1 +Momenta zeroed out, time 68399.80 + acceleration/energy drift too large 4.24546034932888 + 12.3521975399476 split increased to 2 itime 342412 + itsplit 1 +Momenta zeroed out, time 68599.80 + acceleration/energy drift too large 3.76233737077256 + 11.5388672968219 split increased to 2 itime 343692 + itsplit 1 +Momenta zeroed out, time 68799.80 + acceleration/energy drift too large 5.27775958612560 + 13.6423045723182 split increased to 2 itime 344442 + itsplit 1 + acceleration/energy drift too large 3.61311328652701 + 10.5686652428888 split increased to 2 itime 344443 + itsplit 1 +Momenta zeroed out, time 68999.80 + acceleration/energy drift too large 5.11470730211859 + 13.9599656011622 split increased to 2 itime 345257 + itsplit 1 + acceleration/energy drift too large 3.02128964458590 + 11.7972791591347 split increased to 2 itime 345528 + itsplit 1 + acceleration/energy drift too large 4.99569530471764 + 10.4282875699667 split increased to 2 itime 345632 + itsplit 1 + acceleration/energy drift too large 6.11229678517660 + 31.1131346302251 split increased to 2 itime 345817 + itsplit 1 + acceleration/energy drift too large 2.52175353190640 + 19.6030266308521 split increased to 2 itime 345972 + itsplit 1 +Momenta zeroed out, time 69199.80 + acceleration/energy drift too large 2.34094598293735 + 10.0961998598116 split increased to 2 itime 346081 + itsplit 1 + acceleration/energy drift too large 3.80083118751090 + 10.6959340031525 split increased to 2 itime 346364 + itsplit 1 +Momenta zeroed out, time 69399.80 +Momenta zeroed out, time 69599.80 + acceleration/energy drift too large 2.98623734303742 + 14.5464753878306 split increased to 2 itime 348416 + itsplit 1 +Momenta zeroed out, time 69799.80 + acceleration/energy drift too large 3.19195456665688 + 16.8897420653901 split increased to 2 itime 349253 + itsplit 1 + acceleration/energy drift too large 8.82176223788177 + 34.4330594967789 split increased to 2 itime 349339 + itsplit 1 +Velocities reset to random values, time 69999.80 +Momenta zeroed out, time 69999.80 + acceleration/energy drift too large 2.36531203254060 + 17.0920998883419 split increased to 2 itime 350801 + itsplit 1 + acceleration/energy drift too large 6.73599532970735 + 17.4145535024705 split increased to 2 itime 350961 + itsplit 1 +Momenta zeroed out, time 70199.80 + acceleration/energy drift too large 5.44205289603665 + 11.6445851878475 split increased to 2 itime 351681 + itsplit 1 +Momenta zeroed out, time 70399.80 + acceleration/energy drift too large 2.57781588054135 + 12.6002704922255 split increased to 2 itime 352614 + itsplit 1 + acceleration/energy drift too large 2.33343601804002 + 12.6249782566219 split increased to 2 itime 352615 + itsplit 1 +Momenta zeroed out, time 70599.80 +Momenta zeroed out, time 70799.80 +Momenta zeroed out, time 70999.80 +Momenta zeroed out, time 71199.80 + acceleration/energy drift too large 5.05302350475317 + 23.1153230780359 split increased to 2 itime 356148 + itsplit 1 + acceleration/energy drift too large 4.70572309587041 + 24.7614188746354 split increased to 2 itime 356301 + itsplit 1 + acceleration/energy drift too large 6.53362493411578 + 12.5031770884447 split increased to 2 itime 356503 + itsplit 1 +Momenta zeroed out, time 71399.80 + acceleration/energy drift too large 3.45264934765055 + 24.0412643997999 split increased to 2 itime 357381 + itsplit 1 + acceleration/energy drift too large 4.86510037824683 + 18.3022990591810 split increased to 2 itime 357464 + itsplit 1 + acceleration/energy drift too large 2.76402096229991 + 13.9144382014221 split increased to 2 itime 357506 + itsplit 1 + acceleration/energy drift too large 4.60972379483315 + 27.1389048032391 split increased to 2 itime 357581 + itsplit 1 + acceleration/energy drift too large 4.28197794448325 + 19.2851466743240 split increased to 2 itime 357814 + itsplit 1 +Momenta zeroed out, time 71599.80 + acceleration/energy drift too large 5.63465080849239 + 14.1535959606614 split increased to 2 itime 358035 + itsplit 1 + acceleration/energy drift too large 8.10293676081767 + 23.1848655094786 split increased to 2 itime 358652 + itsplit 1 +Momenta zeroed out, time 71799.80 +Velocities reset to random values, time 71999.80 +Momenta zeroed out, time 71999.80 + acceleration/energy drift too large 4.26203435633136 + 17.7543297720786 split increased to 2 itime 360240 + itsplit 1 +Momenta zeroed out, time 72199.80 + acceleration/energy drift too large 5.30530273401170 + 10.7640652755307 split increased to 2 itime 361220 + itsplit 1 + acceleration/energy drift too large 4.04193238272390 + 11.5730826832650 split increased to 2 itime 361245 + itsplit 1 +Momenta zeroed out, time 72399.80 +Momenta zeroed out, time 72599.80 + acceleration/energy drift too large 5.97991519504811 + 26.2115459248637 split increased to 2 itime 363680 + itsplit 1 +Momenta zeroed out, time 72799.80 + acceleration/energy drift too large 4.40548470691055 + 11.3537098279385 split increased to 2 itime 364257 + itsplit 1 + acceleration/energy drift too large 3.08107314104196 + 12.7767922346425 split increased to 2 itime 364898 + itsplit 1 +Momenta zeroed out, time 72999.80 + acceleration/energy drift too large 3.33754318322722 + 10.5159403066724 split increased to 2 itime 365504 + itsplit 1 + acceleration/energy drift too large 4.94201262664882 + 14.1627975816432 split increased to 2 itime 365766 + itsplit 1 +Momenta zeroed out, time 73199.80 +Momenta zeroed out, time 73399.80 + acceleration/energy drift too large 5.81007309720742 + 16.0271897508598 split increased to 2 itime 367678 + itsplit 1 +Momenta zeroed out, time 73599.80 + acceleration/energy drift too large 3.67925823476288 + 20.8843361618820 split increased to 2 itime 368049 + itsplit 1 + acceleration/energy drift too large 3.87185778886050 + 10.5028644609833 split increased to 2 itime 368055 + itsplit 1 +Momenta zeroed out, time 73799.80 + acceleration/energy drift too large 2.27824185952893 + 10.3751532604364 split increased to 2 itime 369185 + itsplit 1 + acceleration/energy drift too large 4.01587807904775 + 18.3609869908234 split increased to 2 itime 369581 + itsplit 1 +Velocities reset to random values, time 73999.80 +Momenta zeroed out, time 73999.80 + acceleration/energy drift too large 6.39499765494721 + 19.3646570063119 split increased to 2 itime 370442 + itsplit 1 + acceleration/energy drift too large 3.40827561924297 + 10.7116025344267 split increased to 2 itime 370531 + itsplit 1 + acceleration/energy drift too large 2.61236241634388 + 16.2044496003124 split increased to 2 itime 370734 + itsplit 1 +Momenta zeroed out, time 74199.80 + acceleration/energy drift too large 14.2698580532794 + 92.2925031283456 split increased to 2 itime 371043 + itsplit 1 + acceleration/energy drift too large 3.45400040620594 + 22.3622189513288 split increased to 4 itime 371043 + itsplit 2 + acceleration/energy drift too large 6.18992338292324 + 16.1473666862723 split increased to 2 itime 371540 + itsplit 1 + acceleration/energy drift too large 5.03038885154700 + 11.0637904564391 split increased to 2 itime 371577 + itsplit 1 +Momenta zeroed out, time 74399.80 + acceleration/energy drift too large 8.86050438210918 + 36.0334739534828 split increased to 2 itime 372217 + itsplit 1 + acceleration/energy drift too large 9.52620943715526 + 39.4587699087248 split increased to 2 itime 372448 + itsplit 1 +Momenta zeroed out, time 74599.80 + acceleration/energy drift too large 2.58945744052065 + 14.2135387048968 split increased to 2 itime 373171 + itsplit 1 + acceleration/energy drift too large 3.95234010952642 + 12.0624637176228 split increased to 2 itime 373317 + itsplit 1 + acceleration/energy drift too large 11.2583878328503 + 53.3034301108235 split increased to 2 itime 373497 + itsplit 1 + acceleration/energy drift too large 4.39248911584482 + 14.0044825016785 split increased to 2 itime 373610 + itsplit 1 +Momenta zeroed out, time 74799.80 +Momenta zeroed out, time 74999.80 + acceleration/energy drift too large 4.76825323983411 + 13.2288531761364 split increased to 2 itime 375110 + itsplit 1 + acceleration/energy drift too large 3.49770541301528 + 11.7464181154955 split increased to 2 itime 375279 + itsplit 1 +Momenta zeroed out, time 75199.80 + acceleration/energy drift too large 5.94312325543185 + 17.4030626210833 split increased to 2 itime 376828 + itsplit 1 +Momenta zeroed out, time 75399.80 +Momenta zeroed out, time 75599.80 + acceleration/energy drift too large 8.67377544513257 + 37.0821834632221 split increased to 2 itime 378652 + itsplit 1 +Momenta zeroed out, time 75799.80 + acceleration/energy drift too large 4.89860076503965 + 25.5492902534540 split increased to 2 itime 379131 + itsplit 1 + acceleration/energy drift too large 5.48113225629665 + 14.9040339346746 split increased to 2 itime 379780 + itsplit 1 +Velocities reset to random values, time 75999.80 +Momenta zeroed out, time 75999.80 + acceleration/energy drift too large 4.97561602805254 + 20.7128407463375 split increased to 2 itime 380912 + itsplit 1 +Momenta zeroed out, time 76199.80 + acceleration/energy drift too large 8.02092256646970 + 44.1354564941413 split increased to 2 itime 381879 + itsplit 1 +Momenta zeroed out, time 76399.80 + acceleration/energy drift too large 4.96727414993599 + 14.4285179806855 split increased to 2 itime 382058 + itsplit 1 +Momenta zeroed out, time 76599.80 +Momenta zeroed out, time 76799.80 + acceleration/energy drift too large 4.76856694115277 + 13.6048654534147 split increased to 2 itime 384114 + itsplit 1 + acceleration/energy drift too large 3.81526018807234 + 10.4989125870010 split increased to 2 itime 384752 + itsplit 1 +Momenta zeroed out, time 76999.80 + acceleration/energy drift too large 3.33757634390713 + 13.5657058948785 split increased to 2 itime 385167 + itsplit 1 + acceleration/energy drift too large 6.83926801740146 + 16.5810439360587 split increased to 2 itime 385601 + itsplit 1 +Momenta zeroed out, time 77199.80 + acceleration/energy drift too large 7.19635943814975 + 35.3808921587759 split increased to 2 itime 386973 + itsplit 1 +Momenta zeroed out, time 77399.80 +Momenta zeroed out, time 77599.80 + acceleration/energy drift too large 7.81102893770822 + 29.3184961539025 split increased to 2 itime 388030 + itsplit 1 + acceleration/energy drift too large 6.63029573458530 + 15.6322115739942 split increased to 2 itime 388031 + itsplit 1 + acceleration/energy drift too large 5.94071150146493 + 22.5327629102757 split increased to 2 itime 388134 + itsplit 1 +Momenta zeroed out, time 77799.80 + acceleration/energy drift too large 5.11916937982142 + 16.9915041299946 split increased to 2 itime 389019 + itsplit 1 + acceleration/energy drift too large 4.71200871681360 + 12.0452288638609 split increased to 2 itime 389335 + itsplit 1 + acceleration/energy drift too large 5.10392838680888 + 14.1016402301103 split increased to 2 itime 389893 + itsplit 1 +Velocities reset to random values, time 77999.80 +Momenta zeroed out, time 77999.80 + acceleration/energy drift too large 4.35295929892256 + 12.4538295915027 split increased to 2 itime 390473 + itsplit 1 +Momenta zeroed out, time 78199.80 + acceleration/energy drift too large 5.33297971102481 + 23.6985383492657 split increased to 2 itime 391335 + itsplit 1 + acceleration/energy drift too large 12.6443167804499 + 67.9651103644651 split increased to 2 itime 391412 + itsplit 1 + acceleration/energy drift too large 5.94300749250757 + 33.7358979713029 split increased to 2 itime 391514 + itsplit 1 + acceleration/energy drift too large 2.81769206813993 + 11.4112389852475 split increased to 2 itime 391892 + itsplit 1 +Momenta zeroed out, time 78399.80 + acceleration/energy drift too large 6.31410148125226 + 13.6996700157529 split increased to 2 itime 392569 + itsplit 1 +Momenta zeroed out, time 78599.80 +Momenta zeroed out, time 78799.80 + acceleration/energy drift too large 4.18861212847247 + 10.8552377031994 split increased to 2 itime 394182 + itsplit 1 +Momenta zeroed out, time 78999.80 + acceleration/energy drift too large 2.31758005359897 + 13.4221811051496 split increased to 2 itime 395171 + itsplit 1 + acceleration/energy drift too large 7.06175054045161 + 22.6811491344656 split increased to 2 itime 395250 + itsplit 1 + acceleration/energy drift too large 3.09012597778384 + 10.6734915541991 split increased to 2 itime 395433 + itsplit 1 + acceleration/energy drift too large 4.66198743239011 + 11.1291911575190 split increased to 2 itime 395550 + itsplit 1 +Momenta zeroed out, time 79199.80 + acceleration/energy drift too large 5.10070221751251 + 23.0911528442690 split increased to 2 itime 396132 + itsplit 1 + acceleration/energy drift too large 3.58092443324527 + 10.8317744129570 split increased to 2 itime 396615 + itsplit 1 +Momenta zeroed out, time 79399.80 +Momenta zeroed out, time 79599.80 + acceleration/energy drift too large 3.85165894361720 + 12.6728839174297 split increased to 2 itime 398717 + itsplit 1 +Momenta zeroed out, time 79799.80 +Velocities reset to random values, time 79999.80 +Momenta zeroed out, time 79999.80 + acceleration/energy drift too large 8.63559394338895 + 31.7807562661871 split increased to 2 itime 400670 + itsplit 1 +Momenta zeroed out, time 80199.80 + acceleration/energy drift too large 7.79814369875546 + 15.1081870923231 split increased to 2 itime 401568 + itsplit 1 + acceleration/energy drift too large 5.58515857855493 + 26.3053617936582 split increased to 2 itime 401608 + itsplit 1 + acceleration/energy drift too large 7.52839027778886 + 33.8343031252103 split increased to 2 itime 401895 + itsplit 1 +Momenta zeroed out, time 80399.80 + acceleration/energy drift too large 5.93657897913829 + 20.6484917368631 split increased to 2 itime 402996 + itsplit 1 +Momenta zeroed out, time 80599.80 +Momenta zeroed out, time 80799.80 + acceleration/energy drift too large 5.12659343383849 + 24.3244983103596 split increased to 2 itime 404065 + itsplit 1 + acceleration/energy drift too large 4.72045886782886 + 11.4253507348187 split increased to 2 itime 404095 + itsplit 1 +Momenta zeroed out, time 80999.80 + acceleration/energy drift too large 4.54852608254498 + 10.4521673639140 split increased to 2 itime 405758 + itsplit 1 +Momenta zeroed out, time 81199.80 + acceleration/energy drift too large 5.09697928496739 + 11.7914649782332 split increased to 2 itime 406395 + itsplit 1 + acceleration/energy drift too large 4.54783443104754 + 17.1932920350723 split increased to 2 itime 406425 + itsplit 1 + acceleration/energy drift too large 5.70196451800166 + 18.8147743336247 split increased to 2 itime 406879 + itsplit 1 + acceleration/energy drift too large 10.2792880085974 + 48.4501521506361 split increased to 2 itime 406987 + itsplit 1 +Momenta zeroed out, time 81399.80 + acceleration/energy drift too large 4.63960802270121 + 15.0010281229480 split increased to 2 itime 407151 + itsplit 1 +Momenta zeroed out, time 81599.80 + acceleration/energy drift too large 4.68596642810349 + 13.8938895834046 split increased to 2 itime 408086 + itsplit 1 + acceleration/energy drift too large 8.30030812752015 + 38.5406195583691 split increased to 2 itime 408214 + itsplit 1 +Momenta zeroed out, time 81799.80 + acceleration/energy drift too large 5.27787398899996 + 11.9105312318949 split increased to 2 itime 409101 + itsplit 1 + acceleration/energy drift too large 5.71544424192369 + 14.4817696870062 split increased to 2 itime 409296 + itsplit 1 + acceleration/energy drift too large 8.37048764455290 + 40.1166684186020 split increased to 2 itime 409819 + itsplit 1 +Velocities reset to random values, time 81999.80 +Momenta zeroed out, time 81999.80 + acceleration/energy drift too large 5.91118186352057 + 15.7030370038688 split increased to 2 itime 410438 + itsplit 1 + acceleration/energy drift too large 6.32426910377658 + 37.3619267221396 split increased to 2 itime 410659 + itsplit 1 + acceleration/energy drift too large 10.9090196163869 + 51.2744322452053 split increased to 2 itime 410805 + itsplit 1 + acceleration/energy drift too large 2.65952014517560 + 12.2143296149101 split increased to 4 itime 410805 + itsplit 2 +Momenta zeroed out, time 82199.80 + acceleration/energy drift too large 6.67631721717311 + 26.6222892396506 split increased to 2 itime 411344 + itsplit 1 +Momenta zeroed out, time 82399.80 + acceleration/energy drift too large 4.51489229767030 + 12.8079318903567 split increased to 2 itime 412480 + itsplit 1 +Momenta zeroed out, time 82599.80 + acceleration/energy drift too large 8.54333406173714 + 29.9328500420699 split increased to 2 itime 413125 + itsplit 1 +Momenta zeroed out, time 82799.80 +Momenta zeroed out, time 82999.80 + acceleration/energy drift too large 5.14800131508490 + 10.2149945091535 split increased to 2 itime 415333 + itsplit 1 +Momenta zeroed out, time 83199.80 + acceleration/energy drift too large 7.80099325353186 + 19.3489876939861 split increased to 2 itime 416385 + itsplit 1 +Momenta zeroed out, time 83399.80 + acceleration/energy drift too large 3.52067765129738 + 15.2026915008246 split increased to 2 itime 417190 + itsplit 1 + acceleration/energy drift too large 9.48545989363667 + 41.3162126457948 split increased to 2 itime 417792 + itsplit 1 + acceleration/energy drift too large 3.25363523118743 + 10.1857770423268 split increased to 2 itime 417887 + itsplit 1 +Momenta zeroed out, time 83599.80 + acceleration/energy drift too large 4.81150399628286 + 22.9345956923561 split increased to 2 itime 418763 + itsplit 1 +Momenta zeroed out, time 83799.80 + acceleration/energy drift too large 8.43500115636689 + 40.5569662000490 split increased to 2 itime 419057 + itsplit 1 + acceleration/energy drift too large 6.64596315429521 + 21.3881823688398 split increased to 2 itime 419900 + itsplit 1 +Velocities reset to random values, time 83999.80 +Momenta zeroed out, time 83999.80 + acceleration/energy drift too large 12.2915951001752 + 72.4212591657979 split increased to 2 itime 420673 + itsplit 1 + acceleration/energy drift too large 3.93146906001820 + 13.3588561174346 split increased to 2 itime 420903 + itsplit 1 +Momenta zeroed out, time 84199.80 + acceleration/energy drift too large 5.01227276713776 + 21.1846431084910 split increased to 2 itime 421827 + itsplit 1 + acceleration/energy drift too large 8.43930896289794 + 24.7346226439173 split increased to 2 itime 421830 + itsplit 1 + acceleration/energy drift too large 4.76838393589804 + 14.3623659464304 split increased to 2 itime 421911 + itsplit 1 +Momenta zeroed out, time 84399.80 +Momenta zeroed out, time 84599.80 +Momenta zeroed out, time 84799.80 +Momenta zeroed out, time 84999.80 +Momenta zeroed out, time 85199.80 +Momenta zeroed out, time 85399.80 + acceleration/energy drift too large 2.35721845205335 + 14.0475825657992 split increased to 2 itime 427954 + itsplit 1 +Momenta zeroed out, time 85599.80 + acceleration/energy drift too large 5.15456275043728 + 24.2634518519088 split increased to 2 itime 428554 + itsplit 1 +Momenta zeroed out, time 85799.80 +Velocities reset to random values, time 85999.80 +Momenta zeroed out, time 85999.80 + acceleration/energy drift too large 2.42545905600925 + 12.9254747743487 split increased to 2 itime 430430 + itsplit 1 + acceleration/energy drift too large 9.84978679549602 + 46.3763739519624 split increased to 2 itime 430439 + itsplit 1 +Momenta zeroed out, time 86199.80 + acceleration/energy drift too large 3.55143640330759 + 13.1688674748136 split increased to 2 itime 431802 + itsplit 1 + acceleration/energy drift too large 5.03580183748103 + 11.8096447742706 split increased to 2 itime 431917 + itsplit 1 +Momenta zeroed out, time 86399.80 + acceleration/energy drift too large 3.12950578585221 + 17.9772662929160 split increased to 2 itime 432988 + itsplit 1 +Momenta zeroed out, time 86599.80 +Momenta zeroed out, time 86799.80 +Momenta zeroed out, time 86999.80 +Momenta zeroed out, time 87199.80 +Momenta zeroed out, time 87399.80 +Momenta zeroed out, time 87599.80 + acceleration/energy drift too large 4.75838801861717 + 19.9226103965073 split increased to 2 itime 438674 + itsplit 1 +Momenta zeroed out, time 87799.80 + acceleration/energy drift too large 9.52694934752186 + 44.6517792097849 split increased to 2 itime 439743 + itsplit 1 +Velocities reset to random values, time 87999.80 +Momenta zeroed out, time 87999.80 + acceleration/energy drift too large 16.0088783380812 + 84.7776431437270 split increased to 2 itime 440035 + itsplit 1 +Momenta zeroed out, time 88199.80 + acceleration/energy drift too large 4.44177975780293 + 13.0662052465302 split increased to 2 itime 441075 + itsplit 1 + acceleration/energy drift too large 5.06605494263583 + 17.6593467982364 split increased to 2 itime 441306 + itsplit 1 + acceleration/energy drift too large 9.51474725922076 + 44.2645258349110 split increased to 2 itime 441604 + itsplit 1 + acceleration/energy drift too large 2.27190841959605 + 12.0447503119876 split increased to 2 itime 441605 + itsplit 1 + acceleration/energy drift too large 8.18509537409727 + 17.2951421815066 split increased to 2 itime 441894 + itsplit 1 +Momenta zeroed out, time 88399.80 + acceleration/energy drift too large 6.28083715919609 + 20.4908764708228 split increased to 2 itime 442135 + itsplit 1 + acceleration/energy drift too large 3.49062750156677 + 18.4000749683937 split increased to 2 itime 442793 + itsplit 1 + acceleration/energy drift too large 7.17964783659489 + 13.1980350337709 split increased to 2 itime 442926 + itsplit 1 +Momenta zeroed out, time 88599.80 +Momenta zeroed out, time 88799.80 +Momenta zeroed out, time 88999.80 +Momenta zeroed out, time 89199.80 + acceleration/energy drift too large 5.91919586834434 + 11.4074922939209 split increased to 2 itime 446960 + itsplit 1 +Momenta zeroed out, time 89399.80 + acceleration/energy drift too large 10.1978938566954 + 49.5964666404631 split increased to 2 itime 447498 + itsplit 1 + acceleration/energy drift too large 2.17761830406530 + 13.8617385352781 split increased to 2 itime 447499 + itsplit 1 + acceleration/energy drift too large 2.73810107306171 + 10.6074388477245 split increased to 2 itime 447987 + itsplit 1 +Momenta zeroed out, time 89599.80 + acceleration/energy drift too large 2.42014551771445 + 10.9928587677433 split increased to 2 itime 448028 + itsplit 1 +Momenta zeroed out, time 89799.80 + acceleration/energy drift too large 4.36943383152624 + 17.7581811922618 split increased to 2 itime 449694 + itsplit 1 + acceleration/energy drift too large 4.34220421349426 + 14.5986627565643 split increased to 2 itime 449909 + itsplit 1 +Velocities reset to random values, time 89999.80 +Momenta zeroed out, time 89999.80 + acceleration/energy drift too large 5.04050858874177 + 13.0374606579888 split increased to 2 itime 450378 + itsplit 1 + acceleration/energy drift too large 4.34171122599268 + 11.1351190809221 split increased to 2 itime 450622 + itsplit 1 +Momenta zeroed out, time 90199.80 + acceleration/energy drift too large 12.1845192989159 + 70.3108379012394 split increased to 2 itime 451614 + itsplit 1 +Momenta zeroed out, time 90399.80 +Momenta zeroed out, time 90599.80 + acceleration/energy drift too large 6.33889236063389 + 21.8921894535330 split increased to 2 itime 453242 + itsplit 1 + acceleration/energy drift too large 4.55864585171283 + 12.8592978488212 split increased to 2 itime 453462 + itsplit 1 + acceleration/energy drift too large 3.89071530329271 + 11.0255948286980 split increased to 2 itime 453963 + itsplit 1 +Momenta zeroed out, time 90799.80 + acceleration/energy drift too large 5.00999657962875 + 13.3431201480338 split increased to 2 itime 454040 + itsplit 1 + acceleration/energy drift too large 6.47762832968926 + 14.4375217413565 split increased to 2 itime 454518 + itsplit 1 + acceleration/energy drift too large 3.64019364584074 + 12.4703442644279 split increased to 2 itime 454718 + itsplit 1 +Momenta zeroed out, time 90999.80 + acceleration/energy drift too large 4.55808830386576 + 16.8675111418828 split increased to 2 itime 455065 + itsplit 1 + acceleration/energy drift too large 3.11179271631827 + 11.3861385530436 split increased to 2 itime 455066 + itsplit 1 + acceleration/energy drift too large 5.03549822296469 + 24.1982519080359 split increased to 2 itime 455264 + itsplit 1 + acceleration/energy drift too large 4.79902493508222 + 17.3869582042232 split increased to 2 itime 455294 + itsplit 1 + acceleration/energy drift too large 5.09488734818662 + 11.9938679227499 split increased to 2 itime 455806 + itsplit 1 +Momenta zeroed out, time 91199.80 + acceleration/energy drift too large 2.16957583608324 + 13.7434759242003 split increased to 2 itime 456361 + itsplit 1 + acceleration/energy drift too large 4.04480417652989 + 18.7571058144993 split increased to 2 itime 456974 + itsplit 1 +Momenta zeroed out, time 91399.80 + acceleration/energy drift too large 3.68182459681513 + 22.8379056213893 split increased to 2 itime 457124 + itsplit 1 +Momenta zeroed out, time 91599.80 +Momenta zeroed out, time 91799.80 +Velocities reset to random values, time 91999.80 +Momenta zeroed out, time 91999.80 + acceleration/energy drift too large 3.38676040508866 + 14.6110549635960 split increased to 2 itime 460352 + itsplit 1 + acceleration/energy drift too large 5.17463199446350 + 32.7168165293805 split increased to 2 itime 460928 + itsplit 1 +Momenta zeroed out, time 92199.80 +Momenta zeroed out, time 92399.80 + acceleration/energy drift too large 6.35194628132082 + 26.6206384721149 split increased to 2 itime 462081 + itsplit 1 + acceleration/energy drift too large 8.85827969871112 + 38.6838181185106 split increased to 2 itime 462544 + itsplit 1 + acceleration/energy drift too large 3.68565951137320 + 13.8039224712886 split increased to 2 itime 462750 + itsplit 1 +Momenta zeroed out, time 92599.80 + acceleration/energy drift too large 6.24569784981147 + 19.2360795977460 split increased to 2 itime 463153 + itsplit 1 + acceleration/energy drift too large 6.03630915817743 + 22.3194990735693 split increased to 2 itime 463381 + itsplit 1 + acceleration/energy drift too large 5.41608912143030 + 16.9782936924726 split increased to 2 itime 463750 + itsplit 1 +Momenta zeroed out, time 92799.80 + acceleration/energy drift too large 4.45891355319134 + 14.5701539485908 split increased to 2 itime 464370 + itsplit 1 +Momenta zeroed out, time 92999.80 + acceleration/energy drift too large 4.30474503952915 + 11.0486743594072 split increased to 2 itime 465414 + itsplit 1 + acceleration/energy drift too large 5.11684153468393 + 19.9284695801184 split increased to 2 itime 465937 + itsplit 1 +Momenta zeroed out, time 93199.80 + acceleration/energy drift too large 12.0365561590994 + 69.2086864567728 split increased to 2 itime 466010 + itsplit 1 +Momenta zeroed out, time 93399.80 + acceleration/energy drift too large 5.02525319757538 + 12.5980984329543 split increased to 2 itime 467568 + itsplit 1 + acceleration/energy drift too large 4.73868286675716 + 14.8703475055828 split increased to 2 itime 467902 + itsplit 1 +Momenta zeroed out, time 93599.80 + acceleration/energy drift too large 4.19655443313730 + 11.1981506957289 split increased to 2 itime 468085 + itsplit 1 +Momenta zeroed out, time 93799.80 + acceleration/energy drift too large 4.54537595608043 + 10.0955927366541 split increased to 2 itime 469551 + itsplit 1 +Velocities reset to random values, time 93999.80 +Momenta zeroed out, time 93999.80 +Momenta zeroed out, time 94199.80 + acceleration/energy drift too large 15.3268083877216 + 78.7752819068722 split increased to 2 itime 471155 + itsplit 1 + acceleration/energy drift too large 14.6056272155979 + 82.9450670417657 split increased to 2 itime 471158 + itsplit 1 + acceleration/energy drift too large 2.79001542855439 + 12.4246419732549 split increased to 4 itime 471158 + itsplit 2 + acceleration/energy drift too large 3.28713632824554 + 30.8130825523805 split increased to 2 itime 471176 + itsplit 1 + acceleration/energy drift too large 2.83004569562783 + 16.5508021463195 split increased to 2 itime 471238 + itsplit 1 + acceleration/energy drift too large 2.98754765633708 + 28.5413771392321 split increased to 2 itime 471832 + itsplit 1 + acceleration/energy drift too large 3.33036125279398 + 10.0877539585890 split increased to 2 itime 471863 + itsplit 1 +Momenta zeroed out, time 94399.80 + acceleration/energy drift too large 5.78263463070959 + 12.9741443949607 split increased to 2 itime 472531 + itsplit 1 + acceleration/energy drift too large 13.0935821784825 + 95.8522952336847 split increased to 2 itime 472590 + itsplit 1 +Momenta zeroed out, time 94599.80 + acceleration/energy drift too large 8.40283653003374 + 20.4477700758988 split increased to 2 itime 473325 + itsplit 1 +Momenta zeroed out, time 94799.80 + acceleration/energy drift too large 5.03975172492037 + 21.0988917399720 split increased to 2 itime 474641 + itsplit 1 + acceleration/energy drift too large 4.41223622330258 + 16.1624154326697 split increased to 2 itime 474747 + itsplit 1 +Momenta zeroed out, time 94999.80 + acceleration/energy drift too large 3.31755242346934 + 13.5428156200428 split increased to 2 itime 475618 + itsplit 1 +Momenta zeroed out, time 95199.80 + acceleration/energy drift too large 2.11355037720492 + 10.8574530182086 split increased to 2 itime 476484 + itsplit 1 +Momenta zeroed out, time 95399.80 + acceleration/energy drift too large 5.55081440146260 + 13.1742175284374 split increased to 2 itime 477359 + itsplit 1 + acceleration/energy drift too large 3.39357467307896 + 10.5075231596953 split increased to 2 itime 477496 + itsplit 1 + acceleration/energy drift too large 6.57827632553718 + 16.3356817075576 split increased to 2 itime 477952 + itsplit 1 +Momenta zeroed out, time 95599.80 + acceleration/energy drift too large 7.12484770325920 + 19.7958754799553 split increased to 2 itime 478083 + itsplit 1 +Momenta zeroed out, time 95799.80 + acceleration/energy drift too large 4.01316248133408 + 12.5523877561777 split increased to 2 itime 479393 + itsplit 1 + acceleration/energy drift too large 5.29594637070986 + 11.0931939557577 split increased to 2 itime 479994 + itsplit 1 +Velocities reset to random values, time 95999.80 +Momenta zeroed out, time 95999.80 + acceleration/energy drift too large 5.83619943730521 + 12.9764241866972 split increased to 2 itime 480772 + itsplit 1 + acceleration/energy drift too large 3.01439498469790 + 14.3953493454361 split increased to 4 itime 480772 + itsplit 1 +Momenta zeroed out, time 96199.80 +Momenta zeroed out, time 96399.80 +Momenta zeroed out, time 96599.80 +Momenta zeroed out, time 96799.80 + acceleration/energy drift too large 5.68865572070163 + 13.0523239572830 split increased to 2 itime 484410 + itsplit 1 + acceleration/energy drift too large 6.49195651271266 + 23.7275304083655 split increased to 2 itime 484471 + itsplit 1 + acceleration/energy drift too large 11.7761113831656 + 53.6508418398160 split increased to 2 itime 484888 + itsplit 1 +Momenta zeroed out, time 96999.80 +Momenta zeroed out, time 97199.80 +Momenta zeroed out, time 97399.80 + acceleration/energy drift too large 3.98331554057640 + 10.6923880257716 split increased to 2 itime 487683 + itsplit 1 +Momenta zeroed out, time 97599.80 + acceleration/energy drift too large 6.26581938205398 + 44.0760425150630 split increased to 2 itime 488522 + itsplit 1 + acceleration/energy drift too large 2.86873510492166 + 10.5745152416983 split increased to 2 itime 488647 + itsplit 1 +Momenta zeroed out, time 97799.80 + acceleration/energy drift too large 1.89794602308865 + 11.8224490285787 split increased to 2 itime 489895 + itsplit 1 +Velocities reset to random values, time 97999.80 +Momenta zeroed out, time 97999.80 +Momenta zeroed out, time 98199.80 + acceleration/energy drift too large 10.1103312291933 + 41.8591825362349 split increased to 2 itime 491000 + itsplit 1 + acceleration/energy drift too large 4.20031596569594 + 11.5363574969302 split increased to 2 itime 491001 + itsplit 1 + acceleration/energy drift too large 8.92178746137453 + 28.1050306327586 split increased to 2 itime 491055 + itsplit 1 + acceleration/energy drift too large 5.88303075181244 + 13.5700334718139 split increased to 2 itime 491478 + itsplit 1 + acceleration/energy drift too large 5.73261088228838 + 11.7745257375038 split increased to 2 itime 491878 + itsplit 1 +Momenta zeroed out, time 98399.80 + acceleration/energy drift too large 3.07606706585348 + 12.3624872404659 split increased to 2 itime 492087 + itsplit 1 + acceleration/energy drift too large 2.23473460325406 + 16.9292039849459 split increased to 2 itime 492178 + itsplit 1 + acceleration/energy drift too large 11.2078031344582 + 73.9274167141811 split increased to 2 itime 492192 + itsplit 1 + acceleration/energy drift too large 4.99058080344193 + 17.1874662860821 split increased to 2 itime 492396 + itsplit 1 +Momenta zeroed out, time 98599.80 +Momenta zeroed out, time 98799.80 + acceleration/energy drift too large 5.40485928542351 + 10.4054232197982 split increased to 2 itime 494058 + itsplit 1 + acceleration/energy drift too large 7.69965988609964 + 23.6950759951859 split increased to 2 itime 494122 + itsplit 1 + acceleration/energy drift too large 5.60146167229511 + 31.5365457578854 split increased to 2 itime 494170 + itsplit 1 +Momenta zeroed out, time 98999.80 +Momenta zeroed out, time 99199.80 + acceleration/energy drift too large 2.91077333008783 + 19.0225545420023 split increased to 2 itime 496243 + itsplit 1 + acceleration/energy drift too large 10.3066050005257 + 35.3919379972044 split increased to 2 itime 496850 + itsplit 1 +Momenta zeroed out, time 99399.80 + acceleration/energy drift too large 4.11092660122801 + 16.8756280014157 split increased to 2 itime 497388 + itsplit 1 + acceleration/energy drift too large 7.54208389869567 + 22.4987211861271 split increased to 2 itime 497705 + itsplit 1 +Momenta zeroed out, time 99599.80 + acceleration/energy drift too large 5.71035397085149 + 23.6100960938795 split increased to 2 itime 498742 + itsplit 1 +Momenta zeroed out, time 99799.80 + acceleration/energy drift too large 5.07007656195807 + 21.2903269706698 split increased to 2 itime 499819 + itsplit 1 + acceleration/energy drift too large 5.58830209769216 + 14.5791556139467 split increased to 2 itime 499987 + itsplit 1 + acceleration/energy drift too large 3.68981857723985 + 10.5891556197276 split increased to 2 itime 499988 + itsplit 1 + acceleration/energy drift too large 3.96098164678080 + 12.1542844848329 split increased to 2 itime 499993 + itsplit 1 +Velocities reset to random values, time 99999.80 +Momenta zeroed out, time 99999.80 + acceleration/energy drift too large 5.11550191440571 + 13.8864539343548 split increased to 2 itime 500086 + itsplit 1 + acceleration/energy drift too large 6.38402384316395 + 15.9069279994505 split increased to 2 itime 500609 + itsplit 1 + acceleration/energy drift too large 5.45205989244750 + 24.6426902691130 split increased to 2 itime 500847 + itsplit 1 + acceleration/energy drift too large 6.08489515168926 + 54.3301192948421 split increased to 2 itime 500978 + itsplit 1 + acceleration/energy drift too large 3.08002835892366 + 14.8850395773512 split increased to 2 itime 500979 + itsplit 1 +Momenta zeroed out, time 100199.80 + acceleration/energy drift too large 6.81141657448246 + 14.7154136105624 split increased to 2 itime 501015 + itsplit 1 + acceleration/energy drift too large 10.1870456665728 + 48.0996510030738 split increased to 2 itime 501667 + itsplit 1 + acceleration/energy drift too large 4.59707906720584 + 31.7714796460251 split increased to 2 itime 501668 + itsplit 1 + acceleration/energy drift too large 3.15352160267478 + 27.0040071310145 split increased to 2 itime 501867 + itsplit 1 +Momenta zeroed out, time 100399.80 + acceleration/energy drift too large 3.90650095340412 + 24.7940081169951 split increased to 2 itime 502961 + itsplit 1 +Momenta zeroed out, time 100599.80 + acceleration/energy drift too large 1.83063039191678 + 10.2157733155572 split increased to 2 itime 503009 + itsplit 1 + acceleration/energy drift too large 1.28837180780358 + 11.5061871560029 split increased to 2 itime 503010 + itsplit 1 + acceleration/energy drift too large 8.88160625559739 + 37.6077438103498 split increased to 2 itime 503445 + itsplit 1 + acceleration/energy drift too large 4.41952518593686 + 11.2981556378128 split increased to 2 itime 503796 + itsplit 1 +Momenta zeroed out, time 100799.80 +Momenta zeroed out, time 100999.80 +Momenta zeroed out, time 101199.80 + acceleration/energy drift too large 4.61789496488146 + 10.8869002039363 split increased to 2 itime 506731 + itsplit 1 + acceleration/energy drift too large 2.91807418310998 + 10.1360894575140 split increased to 2 itime 506772 + itsplit 1 +Momenta zeroed out, time 101399.80 + acceleration/energy drift too large 6.71843205217515 + 39.7313011445523 split increased to 2 itime 507907 + itsplit 1 + acceleration/energy drift too large 1.70682805987876 + 14.3343090120685 split increased to 4 itime 507907 + itsplit 1 +Momenta zeroed out, time 101599.80 + acceleration/energy drift too large 2.88883111298985 + 21.1733262036342 split increased to 2 itime 508660 + itsplit 1 + acceleration/energy drift too large 3.94368260661252 + 17.1814578514022 split increased to 2 itime 508662 + itsplit 1 +Momenta zeroed out, time 101799.80 +Velocities reset to random values, time 101999.80 +Momenta zeroed out, time 101999.80 + acceleration/energy drift too large 4.05628502494359 + 15.9381756394805 split increased to 2 itime 510047 + itsplit 1 +Momenta zeroed out, time 102199.80 + acceleration/energy drift too large 3.96041412531263 + 26.7772711206586 split increased to 2 itime 511470 + itsplit 1 + acceleration/energy drift too large 1.61024101996497 + 15.7512699496911 split increased to 2 itime 511587 + itsplit 1 + acceleration/energy drift too large 10.4023688331442 + 55.8095289336196 split increased to 2 itime 511642 + itsplit 1 + acceleration/energy drift too large 4.64410457981914 + 19.6624142677360 split increased to 2 itime 511700 + itsplit 1 + acceleration/energy drift too large 5.03145602945758 + 11.9820344615867 split increased to 2 itime 511783 + itsplit 1 + acceleration/energy drift too large 6.89555924826049 + 35.2944025714272 split increased to 2 itime 511868 + itsplit 1 +Momenta zeroed out, time 102399.80 + acceleration/energy drift too large 3.98274311010211 + 14.3336015367505 split increased to 2 itime 512067 + itsplit 1 + acceleration/energy drift too large 3.80540467044951 + 15.4972658820564 split increased to 2 itime 512600 + itsplit 1 +Momenta zeroed out, time 102599.80 + acceleration/energy drift too large 2.89128404856841 + 17.2030103304879 split increased to 2 itime 513092 + itsplit 1 + acceleration/energy drift too large 3.40955367937999 + 20.1954776817190 split increased to 2 itime 513200 + itsplit 1 + acceleration/energy drift too large 5.91556761807750 + 13.4576066873491 split increased to 2 itime 513265 + itsplit 1 + acceleration/energy drift too large 4.72550646519920 + 12.5769304916713 split increased to 2 itime 513320 + itsplit 1 + acceleration/energy drift too large 5.06120751115502 + 17.3082038790455 split increased to 2 itime 513352 + itsplit 1 +Momenta zeroed out, time 102799.80 + acceleration/energy drift too large 3.16887169238079 + 11.0577822555753 split increased to 2 itime 514271 + itsplit 1 + acceleration/energy drift too large 3.40828223481065 + 10.2788870618828 split increased to 2 itime 514351 + itsplit 1 + acceleration/energy drift too large 6.20443592151764 + 30.4142141412063 split increased to 2 itime 514581 + itsplit 1 +Momenta zeroed out, time 102999.80 + acceleration/energy drift too large 5.29304614198081 + 19.9123260930783 split increased to 2 itime 515269 + itsplit 1 + acceleration/energy drift too large 4.71857363263545 + 10.5672963171851 split increased to 2 itime 515799 + itsplit 1 + acceleration/energy drift too large 7.82249122671164 + 17.8657582801255 split increased to 2 itime 515993 + itsplit 1 +Momenta zeroed out, time 103199.80 + acceleration/energy drift too large 11.9816193062293 + 47.5971518821223 split increased to 2 itime 516018 + itsplit 1 +Momenta zeroed out, time 103399.80 +Momenta zeroed out, time 103599.80 +Momenta zeroed out, time 103799.80 + acceleration/energy drift too large 5.09619372485752 + 17.2709609780334 split increased to 2 itime 519295 + itsplit 1 + acceleration/energy drift too large 4.91093621389113 + 24.4609326262279 split increased to 2 itime 519744 + itsplit 1 +Velocities reset to random values, time 103999.80 +Momenta zeroed out, time 103999.80 + acceleration/energy drift too large 6.08665761609158 + 16.0241025377406 split increased to 2 itime 520071 + itsplit 1 +Momenta zeroed out, time 104199.80 + acceleration/energy drift too large 6.74963899662886 + 23.4743416310690 split increased to 2 itime 521119 + itsplit 1 +Momenta zeroed out, time 104399.80 + acceleration/energy drift too large 5.12456121196397 + 11.3231512372565 split increased to 2 itime 522207 + itsplit 1 +Momenta zeroed out, time 104599.80 + acceleration/energy drift too large 12.3209156969627 + 67.7246420296342 split increased to 2 itime 523020 + itsplit 1 + acceleration/energy drift too large 3.52999606034375 + 10.0138530766278 split increased to 2 itime 523309 + itsplit 1 + acceleration/energy drift too large 6.67986520972501 + 15.6439519916165 split increased to 2 itime 523681 + itsplit 1 + acceleration/energy drift too large 4.56787189891653 + 22.5638392360338 split increased to 2 itime 523961 + itsplit 1 +Momenta zeroed out, time 104799.80 +Momenta zeroed out, time 104999.80 + acceleration/energy drift too large 6.72121038850104 + 40.5276526498443 split increased to 2 itime 525320 + itsplit 1 +Momenta zeroed out, time 105199.80 +Momenta zeroed out, time 105399.80 + acceleration/energy drift too large 3.59269514129310 + 12.7127960862793 split increased to 2 itime 527322 + itsplit 1 +Momenta zeroed out, time 105599.80 + acceleration/energy drift too large 11.1988070891104 + 55.9347711843575 split increased to 2 itime 528230 + itsplit 1 + acceleration/energy drift too large 1.67044997479097 + 10.6697331623403 split increased to 2 itime 528265 + itsplit 1 + acceleration/energy drift too large 5.64513358703977 + 17.5563022443975 split increased to 2 itime 528550 + itsplit 1 + acceleration/energy drift too large 3.42310540903589 + 24.2525589080383 split increased to 2 itime 528620 + itsplit 1 +Momenta zeroed out, time 105799.80 +Velocities reset to random values, time 105999.80 +Momenta zeroed out, time 105999.80 +Momenta zeroed out, time 106199.80 +Momenta zeroed out, time 106399.80 + acceleration/energy drift too large 4.65044885901636 + 13.9257154865958 split increased to 2 itime 532332 + itsplit 1 + acceleration/energy drift too large 6.24749762096604 + 10.0093023115922 split increased to 2 itime 532510 + itsplit 1 + acceleration/energy drift too large 5.45815391755335 + 13.9673525219646 split increased to 2 itime 532902 + itsplit 1 +Momenta zeroed out, time 106599.80 + acceleration/energy drift too large 5.46894468685061 + 16.5535056052177 split increased to 2 itime 533250 + itsplit 1 +Momenta zeroed out, time 106799.80 + acceleration/energy drift too large 2.28830445995870 + 13.3104331864238 split increased to 2 itime 534000 + itsplit 1 + acceleration/energy drift too large 6.96366039805669 + 33.8339533061564 split increased to 2 itime 534666 + itsplit 1 + acceleration/energy drift too large 6.85559601015783 + 13.0320949266141 split increased to 2 itime 534796 + itsplit 1 + acceleration/energy drift too large 4.10614107984544 + 16.1052697052144 split increased to 2 itime 534821 + itsplit 1 +Momenta zeroed out, time 106999.80 + acceleration/energy drift too large 3.21117506224475 + 14.8369194286613 split increased to 2 itime 535377 + itsplit 1 + acceleration/energy drift too large 11.5667573401409 + 57.9734801490411 split increased to 2 itime 535414 + itsplit 1 + acceleration/energy drift too large 2.36490740028483 + 10.9150787407042 split increased to 4 itime 535414 + itsplit 2 + acceleration/energy drift too large 3.84219675311344 + 20.2768984714099 split increased to 2 itime 535654 + itsplit 1 +Momenta zeroed out, time 107199.80 + acceleration/energy drift too large 3.53295433688494 + 17.2159807670884 split increased to 2 itime 536528 + itsplit 1 +Momenta zeroed out, time 107399.80 + acceleration/energy drift too large 4.36524474950683 + 10.8575486260456 split increased to 2 itime 537187 + itsplit 1 +Momenta zeroed out, time 107599.80 + acceleration/energy drift too large 6.52648232132665 + 21.8972443440881 split increased to 2 itime 538126 + itsplit 1 + acceleration/energy drift too large 4.10142471616682 + 13.2636679909824 split increased to 2 itime 538593 + itsplit 1 +Momenta zeroed out, time 107799.80 +Velocities reset to random values, time 107999.80 +Momenta zeroed out, time 107999.80 + acceleration/energy drift too large 16.2790465624495 + 88.5269608845465 split increased to 2 itime 540185 + itsplit 1 +Momenta zeroed out, time 108199.80 + acceleration/energy drift too large 4.85205010313750 + 22.5502022374367 split increased to 2 itime 541401 + itsplit 1 + acceleration/energy drift too large 6.26400015213072 + 19.6726370389657 split increased to 2 itime 541657 + itsplit 1 + acceleration/energy drift too large 3.86745984048463 + 20.7575672615899 split increased to 2 itime 541919 + itsplit 1 +Momenta zeroed out, time 108399.80 +Momenta zeroed out, time 108599.80 + acceleration/energy drift too large 5.38616062130619 + 20.3025692112319 split increased to 2 itime 543096 + itsplit 1 +Momenta zeroed out, time 108799.80 + acceleration/energy drift too large 3.00938890361079 + 11.3018500906685 split increased to 2 itime 544406 + itsplit 1 +Momenta zeroed out, time 108999.80 + acceleration/energy drift too large 10.2481978499248 + 58.3358387551454 split increased to 2 itime 545259 + itsplit 1 + acceleration/energy drift too large 7.62546221385687 + 21.4077544218492 split increased to 2 itime 545420 + itsplit 1 +Momenta zeroed out, time 109199.80 + acceleration/energy drift too large 4.92035301060869 + 14.4614465245535 split increased to 2 itime 546729 + itsplit 1 +Momenta zeroed out, time 109399.80 +Momenta zeroed out, time 109599.80 + acceleration/energy drift too large 4.90519391370087 + 13.0084996246594 split increased to 2 itime 548185 + itsplit 1 + acceleration/energy drift too large 9.13099241411611 + 33.6787322369771 split increased to 2 itime 548304 + itsplit 1 +Momenta zeroed out, time 109799.80 +Velocities reset to random values, time 109999.80 +Momenta zeroed out, time 109999.80 + acceleration/energy drift too large 5.42473782073992 + 14.8869896677660 split increased to 2 itime 550900 + itsplit 1 +Momenta zeroed out, time 110199.80 + acceleration/energy drift too large 5.21678837119778 + 12.1380378315647 split increased to 2 itime 551099 + itsplit 1 + acceleration/energy drift too large 7.71124256391189 + 23.8227378784826 split increased to 2 itime 551206 + itsplit 1 + acceleration/energy drift too large 2.60246809378184 + 16.4167606855356 split increased to 2 itime 551811 + itsplit 1 +Momenta zeroed out, time 110399.80 + acceleration/energy drift too large 4.36746584480609 + 15.1996707803637 split increased to 2 itime 552739 + itsplit 1 +Momenta zeroed out, time 110599.80 + acceleration/energy drift too large 3.68105542742738 + 11.0731591134161 split increased to 2 itime 553459 + itsplit 1 + acceleration/energy drift too large 2.72712212165506 + 11.9584631763737 split increased to 2 itime 553620 + itsplit 1 +Momenta zeroed out, time 110799.80 +Momenta zeroed out, time 110999.80 + acceleration/energy drift too large 5.30031787803843 + 16.0819693725601 split increased to 2 itime 555783 + itsplit 1 +Momenta zeroed out, time 111199.80 +Momenta zeroed out, time 111399.80 + acceleration/energy drift too large 2.12985671431881 + 12.0832445947507 split increased to 2 itime 557502 + itsplit 1 +Momenta zeroed out, time 111599.80 + acceleration/energy drift too large 2.32408730890403 + 10.4938205247229 split increased to 2 itime 558200 + itsplit 1 +Momenta zeroed out, time 111799.80 + acceleration/energy drift too large 4.43414405233984 + 21.0385806744089 split increased to 2 itime 559240 + itsplit 1 + acceleration/energy drift too large 6.95526816182908 + 23.6415866420695 split increased to 2 itime 559721 + itsplit 1 +Velocities reset to random values, time 111999.80 +Momenta zeroed out, time 111999.80 + acceleration/energy drift too large 3.71819191630977 + 11.7567872137794 split increased to 2 itime 560018 + itsplit 1 +Momenta zeroed out, time 112199.80 + acceleration/energy drift too large 2.76037764964691 + 16.9350332806386 split increased to 2 itime 561229 + itsplit 1 +Momenta zeroed out, time 112399.80 + acceleration/energy drift too large 2.62486378636810 + 13.5724367356802 split increased to 2 itime 562726 + itsplit 1 +Momenta zeroed out, time 112599.80 + acceleration/energy drift too large 8.37913444806871 + 26.4857781050073 split increased to 2 itime 563479 + itsplit 1 + acceleration/energy drift too large 8.48980133384625 + 34.7924157886323 split increased to 2 itime 563853 + itsplit 1 + acceleration/energy drift too large 4.00454570247198 + 12.8795308063854 split increased to 2 itime 563887 + itsplit 1 +Momenta zeroed out, time 112799.80 + acceleration/energy drift too large 4.48589496944589 + 13.8666782447472 split increased to 2 itime 564626 + itsplit 1 +Momenta zeroed out, time 112999.80 + acceleration/energy drift too large 3.43018080232198 + 12.1816434673187 split increased to 2 itime 565239 + itsplit 1 +Momenta zeroed out, time 113199.80 + acceleration/energy drift too large 13.9837780954794 + 84.7247143557710 split increased to 2 itime 566297 + itsplit 1 + acceleration/energy drift too large 4.06820689127959 + 13.2679609873394 split increased to 2 itime 566967 + itsplit 1 +Momenta zeroed out, time 113399.80 +Momenta zeroed out, time 113599.80 + acceleration/energy drift too large 2.93688487090168 + 11.3190509806261 split increased to 2 itime 568983 + itsplit 1 +Momenta zeroed out, time 113799.80 + acceleration/energy drift too large 5.26140586472580 + 31.2313504657862 split increased to 2 itime 569270 + itsplit 1 +Velocities reset to random values, time 113999.80 +Momenta zeroed out, time 113999.80 + acceleration/energy drift too large 4.57741713102809 + 11.3021594046387 split increased to 2 itime 570514 + itsplit 1 +Momenta zeroed out, time 114199.80 +Momenta zeroed out, time 114399.80 + acceleration/energy drift too large 16.2594702744676 + 87.3562537114339 split increased to 2 itime 572174 + itsplit 1 + acceleration/energy drift too large 4.18033850986668 + 24.1891197463230 split increased to 4 itime 572174 + itsplit 2 + acceleration/energy drift too large 8.91162385673675 + 35.6119641758491 split increased to 2 itime 572283 + itsplit 1 + acceleration/energy drift too large 4.785191247244169E-002 + 13.9821351339941 split increased to 2 itime 572284 + itsplit 1 +Momenta zeroed out, time 114599.80 + acceleration/energy drift too large 6.33315605516408 + 27.2899697635806 split increased to 2 itime 573010 + itsplit 1 + acceleration/energy drift too large 5.08384846758959 + 12.7672892968842 split increased to 2 itime 573228 + itsplit 1 + acceleration/energy drift too large 4.20228177487493 + 11.5315502921499 split increased to 2 itime 573692 + itsplit 1 +Momenta zeroed out, time 114799.80 + acceleration/energy drift too large 6.27318617671650 + 14.6803141899944 split increased to 2 itime 574780 + itsplit 1 +Momenta zeroed out, time 114999.80 + acceleration/energy drift too large 2.56012973709932 + 10.8029634267773 split increased to 2 itime 575291 + itsplit 1 +Momenta zeroed out, time 115199.80 + acceleration/energy drift too large 3.96254387452601 + 13.9040532281615 split increased to 2 itime 576129 + itsplit 1 +Momenta zeroed out, time 115399.80 + acceleration/energy drift too large 3.25272778137684 + 21.1469509461188 split increased to 2 itime 577419 + itsplit 1 + acceleration/energy drift too large 3.04207019392957 + 10.4456132118047 split increased to 2 itime 577432 + itsplit 1 + acceleration/energy drift too large 4.11196302290334 + 21.0045487016185 split increased to 2 itime 577513 + itsplit 1 + acceleration/energy drift too large 6.44874726900726 + 16.0271588969663 split increased to 2 itime 577757 + itsplit 1 +Momenta zeroed out, time 115599.80 + acceleration/energy drift too large 4.96352028995468 + 19.7988155281895 split increased to 2 itime 578734 + itsplit 1 + acceleration/energy drift too large 10.8416376095984 + 51.9439662168916 split increased to 2 itime 578793 + itsplit 1 +Momenta zeroed out, time 115799.80 +Velocities reset to random values, time 115999.80 +Momenta zeroed out, time 115999.80 + acceleration/energy drift too large 3.96157532347120 + 17.3166236778345 split increased to 2 itime 580385 + itsplit 1 +Momenta zeroed out, time 116199.80 + acceleration/energy drift too large 5.49182899841717 + 17.6193940673973 split increased to 2 itime 581674 + itsplit 1 + acceleration/energy drift too large 8.25143676333160 + 26.9532944446571 split increased to 2 itime 581929 + itsplit 1 +Momenta zeroed out, time 116399.80 +Momenta zeroed out, time 116599.80 + acceleration/energy drift too large 3.61120531968533 + 15.1572541516357 split increased to 2 itime 583093 + itsplit 1 + acceleration/energy drift too large 5.68981593225011 + 16.7046922159462 split increased to 2 itime 583871 + itsplit 1 +Momenta zeroed out, time 116799.80 + acceleration/energy drift too large 7.81794788472028 + 20.6785983855247 split increased to 2 itime 584885 + itsplit 1 +Momenta zeroed out, time 116999.80 + acceleration/energy drift too large 3.22662242633660 + 10.2450108516142 split increased to 2 itime 585626 + itsplit 1 +Momenta zeroed out, time 117199.80 + acceleration/energy drift too large 2.96566402019047 + 10.4316580808465 split increased to 2 itime 586380 + itsplit 1 + acceleration/energy drift too large 11.2252728359394 + 58.2761495243217 split increased to 2 itime 586932 + itsplit 1 +Momenta zeroed out, time 117399.80 + acceleration/energy drift too large 3.50182672611553 + 14.3780674216693 split increased to 2 itime 587767 + itsplit 1 + acceleration/energy drift too large 7.03047464276336 + 22.2772660455803 split increased to 2 itime 587924 + itsplit 1 +Momenta zeroed out, time 117599.80 + acceleration/energy drift too large 3.55068792781953 + 10.7071838839933 split increased to 2 itime 588476 + itsplit 1 + acceleration/energy drift too large 5.89970120917487 + 22.4798847789189 split increased to 2 itime 588714 + itsplit 1 + acceleration/energy drift too large 6.42404081641551 + 15.4709888129840 split increased to 2 itime 588886 + itsplit 1 +Momenta zeroed out, time 117799.80 +Velocities reset to random values, time 117999.80 +Momenta zeroed out, time 117999.80 + acceleration/energy drift too large 6.62215980345784 + 18.9492468973353 split increased to 2 itime 590571 + itsplit 1 + acceleration/energy drift too large 6.52531929713537 + 17.3621812766154 split increased to 2 itime 590686 + itsplit 1 +Momenta zeroed out, time 118199.80 + acceleration/energy drift too large 6.37611817549366 + 24.0085120014644 split increased to 2 itime 591726 + itsplit 1 + acceleration/energy drift too large 2.54190298704124 + 10.6871237699618 split increased to 2 itime 591772 + itsplit 1 +Momenta zeroed out, time 118399.80 + acceleration/energy drift too large 5.63018268710837 + 22.2189458574704 split increased to 2 itime 592282 + itsplit 1 + acceleration/energy drift too large 6.03687017022257 + 12.3351274752075 split increased to 2 itime 592773 + itsplit 1 +Momenta zeroed out, time 118599.80 + acceleration/energy drift too large 7.73413853600407 + 11.6708301144712 split increased to 2 itime 593283 + itsplit 1 + acceleration/energy drift too large 4.54406007067903 + 13.3326339171661 split increased to 2 itime 593310 + itsplit 1 + acceleration/energy drift too large 4.98050453166862 + 12.9992924445098 split increased to 2 itime 593344 + itsplit 1 +Momenta zeroed out, time 118799.80 +Momenta zeroed out, time 118999.80 + acceleration/energy drift too large 6.36584060115887 + 23.4662592220445 split increased to 2 itime 595130 + itsplit 1 + acceleration/energy drift too large 4.02770215585931 + 10.5953943330267 split increased to 2 itime 595185 + itsplit 1 +Momenta zeroed out, time 119199.80 + acceleration/energy drift too large 5.46873565218297 + 19.4468112202848 split increased to 2 itime 596525 + itsplit 1 + acceleration/energy drift too large 3.41849216628025 + 10.1310996325230 split increased to 2 itime 596741 + itsplit 1 + acceleration/energy drift too large 2.45202609365862 + 10.6532595846205 split increased to 2 itime 596787 + itsplit 1 +Momenta zeroed out, time 119399.80 + acceleration/energy drift too large 4.74049495717885 + 21.8539686242565 split increased to 2 itime 597984 + itsplit 1 +Momenta zeroed out, time 119599.80 + acceleration/energy drift too large 4.69961913613839 + 15.6828579358463 split increased to 2 itime 598021 + itsplit 1 + acceleration/energy drift too large 8.10665782566212 + 45.3390509826131 split increased to 2 itime 598858 + itsplit 1 +Momenta zeroed out, time 119799.80 +Velocities reset to random values, time 119999.80 +Momenta zeroed out, time 119999.80 + acceleration/energy drift too large 2.89781439363212 + 17.8254759672061 split increased to 2 itime 600266 + itsplit 1 + acceleration/energy drift too large 4.24326221091786 + 20.5003559310323 split increased to 2 itime 600721 + itsplit 1 + acceleration/energy drift too large 6.45836246566696 + 11.7919657347755 split increased to 2 itime 600776 + itsplit 1 + acceleration/energy drift too large 4.94044535794628 + 12.1852965130342 split increased to 2 itime 600988 + itsplit 1 +Momenta zeroed out, time 120199.80 + acceleration/energy drift too large 5.31086318420990 + 20.1385222817388 split increased to 2 itime 601542 + itsplit 1 + acceleration/energy drift too large 5.20807644467642 + 10.5565360683275 split increased to 2 itime 601646 + itsplit 1 +Momenta zeroed out, time 120399.80 +Momenta zeroed out, time 120599.80 + acceleration/energy drift too large 5.04353074130519 + 16.1064552199685 split increased to 2 itime 603104 + itsplit 1 +Momenta zeroed out, time 120799.80 + acceleration/energy drift too large 4.40908843671346 + 16.6928512202572 split increased to 2 itime 604146 + itsplit 1 + acceleration/energy drift too large 4.71761497226483 + 21.4604313547282 split increased to 2 itime 604916 + itsplit 1 +Momenta zeroed out, time 120999.80 + acceleration/energy drift too large 4.16584752729436 + 16.7789993970735 split increased to 2 itime 605066 + itsplit 1 + acceleration/energy drift too large 3.88807581393155 + 11.7211153503235 split increased to 2 itime 605098 + itsplit 1 + acceleration/energy drift too large 8.85791201609061 + 35.6124862700306 split increased to 2 itime 605457 + itsplit 1 +Momenta zeroed out, time 121199.80 +Momenta zeroed out, time 121399.80 +Momenta zeroed out, time 121599.80 +Momenta zeroed out, time 121799.80 +Velocities reset to random values, time 121999.80 +Momenta zeroed out, time 121999.80 + acceleration/energy drift too large 8.29794303640618 + 35.5150121590101 split increased to 2 itime 610894 + itsplit 1 +Momenta zeroed out, time 122199.80 + acceleration/energy drift too large 7.69511724961353 + 26.8493003217173 split increased to 2 itime 611571 + itsplit 1 + acceleration/energy drift too large 4.34707217944214 + 17.2943333422557 split increased to 2 itime 611688 + itsplit 1 + acceleration/energy drift too large 7.90233190262464 + 29.8245831562226 split increased to 2 itime 611990 + itsplit 1 +Momenta zeroed out, time 122399.80 + acceleration/energy drift too large 5.65805063648289 + 17.5637224173793 split increased to 2 itime 612641 + itsplit 1 + acceleration/energy drift too large 8.82581415863291 + 22.8737605202938 split increased to 2 itime 612853 + itsplit 1 +Momenta zeroed out, time 122599.80 + acceleration/energy drift too large 2.95410126654376 + 11.3383056336626 split increased to 2 itime 613073 + itsplit 1 +Momenta zeroed out, time 122799.80 + acceleration/energy drift too large 4.62614851028031 + 14.2414603016280 split increased to 2 itime 614311 + itsplit 1 + acceleration/energy drift too large 6.18360812124222 + 17.9064158283703 split increased to 2 itime 614890 + itsplit 1 + acceleration/energy drift too large 2.28925955750722 + 10.6408935290020 split increased to 4 itime 614890 + itsplit 1 +Momenta zeroed out, time 122999.80 +Momenta zeroed out, time 123199.80 + acceleration/energy drift too large 7.97512770772389 + 28.3017658088979 split increased to 2 itime 616065 + itsplit 1 +Momenta zeroed out, time 123399.80 + acceleration/energy drift too large 6.03034141634877 + 12.8967706884568 split increased to 2 itime 617377 + itsplit 1 + acceleration/energy drift too large 10.6484765990163 + 35.5539863211583 split increased to 2 itime 617520 + itsplit 1 + acceleration/energy drift too large 2.80874834082001 + 10.5098353780021 split increased to 4 itime 617520 + itsplit 1 + acceleration/energy drift too large 9.93330615311154 + 34.8228890342024 split increased to 2 itime 617538 + itsplit 1 +Momenta zeroed out, time 123599.80 +Momenta zeroed out, time 123799.80 + acceleration/energy drift too large 9.35120716653241 + 39.3334263260361 split increased to 2 itime 619544 + itsplit 1 +Velocities reset to random values, time 123999.80 +Momenta zeroed out, time 123999.80 +Momenta zeroed out, time 124199.80 +Momenta zeroed out, time 124399.80 + acceleration/energy drift too large 4.03469615932387 + 13.5498275015838 split increased to 2 itime 622304 + itsplit 1 + acceleration/energy drift too large 4.15679728528837 + 28.9227518391247 split increased to 2 itime 622335 + itsplit 1 + acceleration/energy drift too large 4.69808650591900 + 25.6482651350527 split increased to 2 itime 622403 + itsplit 1 + acceleration/energy drift too large 6.25321163907415 + 15.0555150522920 split increased to 2 itime 622722 + itsplit 1 + acceleration/energy drift too large 4.17844904814754 + 13.4157131216551 split increased to 2 itime 622792 + itsplit 1 + acceleration/energy drift too large 2.43774285256978 + 10.6040214951168 split increased to 2 itime 622861 + itsplit 1 +Momenta zeroed out, time 124599.80 + acceleration/energy drift too large 7.45906355074651 + 14.3294231993485 split increased to 2 itime 623195 + itsplit 1 + acceleration/energy drift too large 3.50035848420876 + 15.8494061364142 split increased to 2 itime 623259 + itsplit 1 + acceleration/energy drift too large 3.64591995496145 + 19.5632201632825 split increased to 2 itime 623950 + itsplit 1 +Momenta zeroed out, time 124799.80 + acceleration/energy drift too large 5.52963835273981 + 26.4076434104229 split increased to 2 itime 624640 + itsplit 1 + acceleration/energy drift too large 4.50537265676223 + 19.6746075647843 split increased to 2 itime 624966 + itsplit 1 +Momenta zeroed out, time 124999.80 + acceleration/energy drift too large 4.91129893688133 + 16.9435060321576 split increased to 2 itime 625725 + itsplit 1 +Momenta zeroed out, time 125199.80 + acceleration/energy drift too large 1.64275926857234 + 12.4375036284133 split increased to 2 itime 626885 + itsplit 1 + acceleration/energy drift too large 2.58555348428371 + 15.9141148011652 split increased to 2 itime 626886 + itsplit 1 +Momenta zeroed out, time 125399.80 + acceleration/energy drift too large 4.48695294344038 + 11.1245470913498 split increased to 2 itime 627229 + itsplit 1 +Momenta zeroed out, time 125599.80 +Momenta zeroed out, time 125799.80 + acceleration/energy drift too large 16.0366519303019 + 90.5998223641800 split increased to 2 itime 629253 + itsplit 1 +Velocities reset to random values, time 125999.80 +Momenta zeroed out, time 125999.80 + acceleration/energy drift too large 5.15600036363383 + 18.8587279143341 split increased to 2 itime 630208 + itsplit 1 + acceleration/energy drift too large 5.06943266428544 + 19.0155921601014 split increased to 2 itime 630340 + itsplit 1 +Momenta zeroed out, time 126199.80 + acceleration/energy drift too large 5.66799115788132 + 16.8435894070462 split increased to 2 itime 631966 + itsplit 1 + acceleration/energy drift too large 5.49471053029073 + 10.1146757672574 split increased to 2 itime 631967 + itsplit 1 +Momenta zeroed out, time 126399.80 + acceleration/energy drift too large 2.95033871056596 + 11.7669322204498 split increased to 2 itime 632028 + itsplit 1 + acceleration/energy drift too large 3.20111494410761 + 18.1378205401810 split increased to 2 itime 632261 + itsplit 1 + acceleration/energy drift too large 4.96856529811640 + 30.8239528745828 split increased to 2 itime 632285 + itsplit 1 + acceleration/energy drift too large 4.01867541676677 + 15.1185003566683 split increased to 2 itime 632356 + itsplit 1 + acceleration/energy drift too large 4.76859191999172 + 14.8278020998039 split increased to 2 itime 632485 + itsplit 1 + acceleration/energy drift too large 2.82789369167762 + 10.4394105981310 split increased to 2 itime 632486 + itsplit 1 +Momenta zeroed out, time 126599.80 + acceleration/energy drift too large 5.35191775021702 + 11.5008069907759 split increased to 2 itime 633005 + itsplit 1 + acceleration/energy drift too large 3.18614198400398 + 25.6162900403477 split increased to 2 itime 633016 + itsplit 1 +Momenta zeroed out, time 126799.80 + acceleration/energy drift too large 3.05578149906035 + 14.7253564733064 split increased to 2 itime 634332 + itsplit 1 +Momenta zeroed out, time 126999.80 + acceleration/energy drift too large 7.56563827496373 + 17.2178164063909 split increased to 2 itime 635057 + itsplit 1 + acceleration/energy drift too large 13.1092937113015 + 59.1144804054425 split increased to 2 itime 635351 + itsplit 1 + acceleration/energy drift too large 3.60283605647580 + 19.2711772264265 split increased to 2 itime 635498 + itsplit 1 +Momenta zeroed out, time 127199.80 + acceleration/energy drift too large 5.02589948945145 + 12.6130502854742 split increased to 2 itime 636392 + itsplit 1 +Momenta zeroed out, time 127399.80 + acceleration/energy drift too large 4.30263954186902 + 26.1506514784452 split increased to 2 itime 637059 + itsplit 1 + acceleration/energy drift too large 5.42560988866682 + 12.8890005818101 split increased to 2 itime 637429 + itsplit 1 +Momenta zeroed out, time 127599.80 + acceleration/energy drift too large 13.0072524936187 + 73.3969420493695 split increased to 2 itime 638376 + itsplit 1 + acceleration/energy drift too large 2.98212493266037 + 15.8058908369639 split increased to 4 itime 638376 + itsplit 2 + acceleration/energy drift too large 7.21661221743415 + 26.8326915124833 split increased to 2 itime 638421 + itsplit 1 +Momenta zeroed out, time 127799.80 + acceleration/energy drift too large 3.52440127002278 + 24.8581661041802 split increased to 2 itime 639158 + itsplit 1 + acceleration/energy drift too large 5.41951720906246 + 15.0971864565387 split increased to 2 itime 639422 + itsplit 1 + acceleration/energy drift too large 4.29916084802540 + 14.7677862056682 split increased to 2 itime 639639 + itsplit 1 + acceleration/energy drift too large 2.58633960148590 + 10.6303364020551 split increased to 2 itime 639640 + itsplit 1 + acceleration/energy drift too large 5.95559248255599 + 35.4929789829420 split increased to 2 itime 639735 + itsplit 1 + acceleration/energy drift too large 2.27005917268829 + 14.3692957599637 split increased to 2 itime 639900 + itsplit 1 +Velocities reset to random values, time 127999.80 +Momenta zeroed out, time 127999.80 + acceleration/energy drift too large 2.77698918299815 + 17.7290339346400 split increased to 2 itime 640993 + itsplit 1 +Momenta zeroed out, time 128199.80 + acceleration/energy drift too large 10.1542137005182 + 29.3354998147068 split increased to 2 itime 641683 + itsplit 1 + acceleration/energy drift too large 3.04000362716430 + 13.1643796498831 split increased to 2 itime 641688 + itsplit 1 + acceleration/energy drift too large 3.59664191253456 + 11.3943107085428 split increased to 2 itime 641883 + itsplit 1 +Momenta zeroed out, time 128399.80 +Momenta zeroed out, time 128599.80 + acceleration/energy drift too large 3.59034353494769 + 14.3246721688102 split increased to 2 itime 643484 + itsplit 1 +Momenta zeroed out, time 128799.80 + acceleration/energy drift too large 4.58954855377310 + 26.9085794187688 split increased to 2 itime 644015 + itsplit 1 + acceleration/energy drift too large 2.87544918681076 + 15.5233366125472 split increased to 2 itime 644339 + itsplit 1 + acceleration/energy drift too large 4.53745586432895 + 25.2550788241453 split increased to 2 itime 644637 + itsplit 1 + acceleration/energy drift too large 5.36075010131160 + 19.0518009697210 split increased to 2 itime 644874 + itsplit 1 +Momenta zeroed out, time 128999.80 +Momenta zeroed out, time 129199.80 +Momenta zeroed out, time 129399.80 + acceleration/energy drift too large 4.12909885451682 + 14.5297436158782 split increased to 2 itime 647263 + itsplit 1 + acceleration/energy drift too large 2.96083729516940 + 10.0246304826442 split increased to 2 itime 647325 + itsplit 1 + acceleration/energy drift too large 4.29855758658112 + 25.5338223854808 split increased to 2 itime 647721 + itsplit 1 +Momenta zeroed out, time 129599.80 + acceleration/energy drift too large 9.29229194753489 + 36.7915597513540 split increased to 2 itime 648462 + itsplit 1 + acceleration/energy drift too large 2.51692277828508 + 14.4279446406622 split increased to 2 itime 648928 + itsplit 1 +Momenta zeroed out, time 129799.80 + acceleration/energy drift too large 6.41915190909639 + 19.2749604204326 split increased to 2 itime 649909 + itsplit 1 +Velocities reset to random values, time 129999.80 +Momenta zeroed out, time 129999.80 + acceleration/energy drift too large 4.97325220458539 + 12.0546383073910 split increased to 2 itime 650320 + itsplit 1 + acceleration/energy drift too large 4.71520574973860 + 15.9700511223405 split increased to 2 itime 650939 + itsplit 1 +Momenta zeroed out, time 130199.80 +Momenta zeroed out, time 130399.80 + acceleration/energy drift too large 3.86041379429819 + 11.8423444147757 split increased to 2 itime 652172 + itsplit 1 + acceleration/energy drift too large 9.46041800789420 + 40.7172089381531 split increased to 2 itime 652652 + itsplit 1 +Momenta zeroed out, time 130599.80 + acceleration/energy drift too large 5.47621881507593 + 29.8098322554518 split increased to 2 itime 653355 + itsplit 1 + acceleration/energy drift too large 10.4815599440779 + 52.5133962117384 split increased to 2 itime 653863 + itsplit 1 + acceleration/energy drift too large 17.9075737868458 + 101.440250155066 split increased to 2 itime 653960 + itsplit 1 + acceleration/energy drift too large 2.89392505830955 + 11.3903768470409 split increased to 4 itime 653960 + itsplit 2 + acceleration/energy drift too large 6.62257273487348 + 28.3537617237350 split increased to 2 itime 653979 + itsplit 1 +Momenta zeroed out, time 130799.80 +Momenta zeroed out, time 130999.80 + acceleration/energy drift too large 5.04142785349954 + 12.9369160453267 split increased to 2 itime 655486 + itsplit 1 + acceleration/energy drift too large 11.1844189281886 + 48.8367249986519 split increased to 2 itime 655653 + itsplit 1 +Momenta zeroed out, time 131199.80 +Momenta zeroed out, time 131399.80 + acceleration/energy drift too large 4.08021895956795 + 19.6076039603977 split increased to 2 itime 657032 + itsplit 1 +Momenta zeroed out, time 131599.80 + acceleration/energy drift too large 7.18975350055406 + 17.6167193213056 split increased to 2 itime 658169 + itsplit 1 +Momenta zeroed out, time 131799.80 + acceleration/energy drift too large 2.79525483937012 + 11.7755683910588 split increased to 2 itime 659948 + itsplit 1 +Velocities reset to random values, time 131999.80 +Momenta zeroed out, time 131999.80 + acceleration/energy drift too large 7.25771791220936 + 42.1612744715589 split increased to 2 itime 660614 + itsplit 1 +Momenta zeroed out, time 132199.80 + acceleration/energy drift too large 3.68580775931899 + 17.2851459321519 split increased to 2 itime 661513 + itsplit 1 + acceleration/energy drift too large 3.61635189387977 + 15.9524231471156 split increased to 2 itime 661752 + itsplit 1 +Momenta zeroed out, time 132399.80 + acceleration/energy drift too large 6.32320863430734 + 48.8075989796966 split increased to 2 itime 662167 + itsplit 1 + acceleration/energy drift too large 4.59489921627552 + 17.2044488793803 split increased to 2 itime 662442 + itsplit 1 +Momenta zeroed out, time 132599.80 + acceleration/energy drift too large 2.68423253439886 + 22.4386797932110 split increased to 2 itime 663649 + itsplit 1 + acceleration/energy drift too large 6.12671073275596 + 12.1106881482769 split increased to 2 itime 663894 + itsplit 1 +Momenta zeroed out, time 132799.80 +Momenta zeroed out, time 132999.80 +Momenta zeroed out, time 133199.80 + acceleration/energy drift too large 5.54483209589465 + 16.5940232797883 split increased to 2 itime 666756 + itsplit 1 +Momenta zeroed out, time 133399.80 + acceleration/energy drift too large 6.15723180892526 + 22.4901710933246 split increased to 2 itime 667070 + itsplit 1 + acceleration/energy drift too large 4.81334877153822 + 10.6096497317129 split increased to 2 itime 667189 + itsplit 1 + acceleration/energy drift too large 5.99639029910114 + 11.0685167202101 split increased to 2 itime 667274 + itsplit 1 + acceleration/energy drift too large 3.06301317136531 + 15.8989920175302 split increased to 2 itime 667388 + itsplit 1 +Momenta zeroed out, time 133599.80 + acceleration/energy drift too large 3.67027593589336 + 10.3931838458973 split increased to 2 itime 668225 + itsplit 1 + acceleration/energy drift too large 5.17366733567149 + 11.1849979370231 split increased to 2 itime 668898 + itsplit 1 +Momenta zeroed out, time 133799.80 +Velocities reset to random values, time 133999.80 +Momenta zeroed out, time 133999.80 + acceleration/energy drift too large 3.19442830091459 + 10.4704116631635 split increased to 2 itime 670149 + itsplit 1 +Momenta zeroed out, time 134199.80 +Momenta zeroed out, time 134399.80 + acceleration/energy drift too large 9.68242093095834 + 50.1786277843633 split increased to 2 itime 672544 + itsplit 1 + acceleration/energy drift too large 3.29478735228707 + 12.1493938962410 split increased to 2 itime 672740 + itsplit 1 +Momenta zeroed out, time 134599.80 + acceleration/energy drift too large 2.55634997927415 + 10.6604175170598 split increased to 2 itime 673679 + itsplit 1 + acceleration/energy drift too large 3.92724447866725 + 11.6085121045906 split increased to 2 itime 673906 + itsplit 1 +Momenta zeroed out, time 134799.80 + acceleration/energy drift too large 4.62796689053340 + 17.3692990531749 split increased to 2 itime 674743 + itsplit 1 +Momenta zeroed out, time 134999.80 +Momenta zeroed out, time 135199.80 +Momenta zeroed out, time 135399.80 + acceleration/energy drift too large 2.79455702163274 + 10.2686086193441 split increased to 2 itime 677043 + itsplit 1 + acceleration/energy drift too large 6.92347636719711 + 10.9362930748370 split increased to 2 itime 677427 + itsplit 1 + acceleration/energy drift too large 6.07678323542190 + 10.9615969158905 split increased to 2 itime 677559 + itsplit 1 +Momenta zeroed out, time 135599.80 + acceleration/energy drift too large 6.75309936569519 + 23.9752491090269 split increased to 2 itime 678281 + itsplit 1 + acceleration/energy drift too large 6.35966734267187 + 21.8639731597458 split increased to 2 itime 678987 + itsplit 1 +Momenta zeroed out, time 135799.80 +Velocities reset to random values, time 135999.80 +Momenta zeroed out, time 135999.80 +Momenta zeroed out, time 136199.80 + acceleration/energy drift too large 6.15833056452608 + 18.8413769291194 split increased to 2 itime 681278 + itsplit 1 + acceleration/energy drift too large 5.03592569300284 + 13.9410265036103 split increased to 2 itime 681450 + itsplit 1 +Momenta zeroed out, time 136399.80 + acceleration/energy drift too large 2.95544605211936 + 10.9958634829113 split increased to 2 itime 682012 + itsplit 1 + acceleration/energy drift too large 6.37914388288893 + 19.8430932085476 split increased to 2 itime 682045 + itsplit 1 +Momenta zeroed out, time 136599.80 + acceleration/energy drift too large 2.36661824494003 + 12.6184514984923 split increased to 2 itime 683048 + itsplit 1 + acceleration/energy drift too large 6.99643222769101 + 21.1925916306030 split increased to 2 itime 683067 + itsplit 1 + acceleration/energy drift too large 4.90099754449694 + 19.7084843834278 split increased to 2 itime 683162 + itsplit 1 + acceleration/energy drift too large 5.85116295176215 + 34.2762495604527 split increased to 2 itime 683584 + itsplit 1 + acceleration/energy drift too large 5.82010953901406 + 15.3112746035901 split increased to 2 itime 683727 + itsplit 1 +Momenta zeroed out, time 136799.80 + acceleration/energy drift too large 15.5957403736890 + 100.529987369777 split increased to 2 itime 684094 + itsplit 1 + acceleration/energy drift too large 9.83184684252943 + 24.3029551929358 split increased to 2 itime 684120 + itsplit 1 + acceleration/energy drift too large 5.25769063017801 + 16.6035434460065 split increased to 2 itime 684898 + itsplit 1 +Momenta zeroed out, time 136999.80 + acceleration/energy drift too large 7.12952936638974 + 25.8947939258346 split increased to 2 itime 685223 + itsplit 1 + acceleration/energy drift too large 4.63303240013774 + 11.1329907413436 split increased to 2 itime 685991 + itsplit 1 +Momenta zeroed out, time 137199.80 +Momenta zeroed out, time 137399.80 + acceleration/energy drift too large 5.07414412243979 + 12.6462320374530 split increased to 2 itime 687621 + itsplit 1 +Momenta zeroed out, time 137599.80 +Momenta zeroed out, time 137799.80 + acceleration/energy drift too large 3.01217530322852 + 13.2972308200015 split increased to 2 itime 689338 + itsplit 1 +Velocities reset to random values, time 137999.80 +Momenta zeroed out, time 137999.80 +Momenta zeroed out, time 138199.80 + acceleration/energy drift too large 9.74252210426726 + 38.2806045328369 split increased to 2 itime 691256 + itsplit 1 + acceleration/energy drift too large 1.61133724736518 + 12.7016858659306 split increased to 2 itime 691257 + itsplit 1 +Momenta zeroed out, time 138399.80 + acceleration/energy drift too large 8.47419912796185 + 41.4692767608588 split increased to 2 itime 692941 + itsplit 1 +Momenta zeroed out, time 138599.80 + acceleration/energy drift too large 2.88635887972038 + 10.8788020719459 split increased to 2 itime 693078 + itsplit 1 + acceleration/energy drift too large 2.43534717692471 + 14.5381431797201 split increased to 2 itime 693509 + itsplit 1 +Momenta zeroed out, time 138799.80 +Momenta zeroed out, time 138999.80 + acceleration/energy drift too large 9.77227846293454 + 48.9402560343575 split increased to 2 itime 695433 + itsplit 1 + acceleration/energy drift too large 6.59413665930519 + 26.4554029254862 split increased to 2 itime 695781 + itsplit 1 +Momenta zeroed out, time 139199.80 + acceleration/energy drift too large 8.70742790864525 + 36.3768249286129 split increased to 2 itime 696100 + itsplit 1 +Momenta zeroed out, time 139399.80 + acceleration/energy drift too large 6.05452732613789 + 15.3132052409431 split increased to 2 itime 697417 + itsplit 1 +Momenta zeroed out, time 139599.80 + acceleration/energy drift too large 2.99180550213087 + 16.3124095843649 split increased to 2 itime 698298 + itsplit 1 +Momenta zeroed out, time 139799.80 + acceleration/energy drift too large 2.51836566938288 + 10.8979349767149 split increased to 2 itime 699181 + itsplit 1 +Velocities reset to random values, time 139999.80 +Momenta zeroed out, time 139999.80 + acceleration/energy drift too large 5.40173834424031 + 35.2783214172338 split increased to 2 itime 700324 + itsplit 1 + acceleration/energy drift too large 5.93907726250123 + 16.9189834295338 split increased to 2 itime 700548 + itsplit 1 + acceleration/energy drift too large 9.28674774921210 + 43.2157077289336 split increased to 2 itime 700851 + itsplit 1 +Momenta zeroed out, time 140199.80 + acceleration/energy drift too large 3.71987660602855 + 11.5855941803859 split increased to 2 itime 701350 + itsplit 1 + acceleration/energy drift too large 2.82521127440252 + 11.6356699762483 split increased to 2 itime 701441 + itsplit 1 +Momenta zeroed out, time 140399.80 + acceleration/energy drift too large 6.58683430687993 + 18.8661818572225 split increased to 2 itime 702372 + itsplit 1 + acceleration/energy drift too large 6.27471451127986 + 46.5071828040157 split increased to 2 itime 702735 + itsplit 1 +Momenta zeroed out, time 140599.80 + acceleration/energy drift too large 6.04041547122470 + 12.0193847966954 split increased to 2 itime 703427 + itsplit 1 + acceleration/energy drift too large 4.87883201133441 + 26.2032310402757 split increased to 2 itime 703512 + itsplit 1 + acceleration/energy drift too large 5.19916710806677 + 18.2867636447352 split increased to 2 itime 703638 + itsplit 1 + acceleration/energy drift too large 7.36222862308382 + 27.1124157246291 split increased to 2 itime 703707 + itsplit 1 +Momenta zeroed out, time 140799.80 + acceleration/energy drift too large 5.34438597046097 + 32.7157187432898 split increased to 2 itime 704020 + itsplit 1 + acceleration/energy drift too large 2.42163872878208 + 10.2290127055955 split increased to 2 itime 704224 + itsplit 1 + acceleration/energy drift too large 3.62541931352095 + 14.6194136206144 split increased to 2 itime 704884 + itsplit 1 +Momenta zeroed out, time 140999.80 + acceleration/energy drift too large 4.74066228274141 + 13.7460603964116 split increased to 2 itime 705384 + itsplit 1 +Momenta zeroed out, time 141199.80 + acceleration/energy drift too large 3.79260806938812 + 14.9363733324934 split increased to 2 itime 706175 + itsplit 1 + acceleration/energy drift too large 6.23600928028343 + 18.2831705808806 split increased to 2 itime 706256 + itsplit 1 + acceleration/energy drift too large 5.39475980517255 + 26.0755103497907 split increased to 2 itime 706337 + itsplit 1 +Momenta zeroed out, time 141399.80 +Momenta zeroed out, time 141599.80 +Momenta zeroed out, time 141799.80 + acceleration/energy drift too large 7.39735293670712 + 24.4798174776797 split increased to 2 itime 709102 + itsplit 1 + acceleration/energy drift too large 2.51122086113184 + 11.4938176304052 split increased to 2 itime 709156 + itsplit 1 + acceleration/energy drift too large 3.04374267378414 + 18.7625135809626 split increased to 2 itime 709874 + itsplit 1 +Velocities reset to random values, time 141999.80 +Momenta zeroed out, time 141999.80 +Momenta zeroed out, time 142199.80 +Momenta zeroed out, time 142399.80 +Momenta zeroed out, time 142599.80 + acceleration/energy drift too large 3.53041399184380 + 25.7393903913551 split increased to 2 itime 713780 + itsplit 1 +Momenta zeroed out, time 142799.80 + acceleration/energy drift too large 4.29654848312643 + 14.8987961308265 split increased to 2 itime 714706 + itsplit 1 +Momenta zeroed out, time 142999.80 + acceleration/energy drift too large 5.61110364536226 + 16.4364564229126 split increased to 2 itime 715188 + itsplit 1 + acceleration/energy drift too large 2.54127602655951 + 17.6009045792313 split increased to 2 itime 715200 + itsplit 1 +Momenta zeroed out, time 143199.80 + acceleration/energy drift too large 3.06249204884136 + 17.4646075943049 split increased to 2 itime 716252 + itsplit 1 + acceleration/energy drift too large 2.29147944969805 + 14.7930101758742 split increased to 2 itime 716490 + itsplit 1 +Momenta zeroed out, time 143399.80 + acceleration/energy drift too large 6.92671660758092 + 22.1051205263174 split increased to 2 itime 717997 + itsplit 1 +Momenta zeroed out, time 143599.80 +Momenta zeroed out, time 143799.80 + acceleration/energy drift too large 3.08508204871668 + 10.7183434837024 split increased to 2 itime 719214 + itsplit 1 + acceleration/energy drift too large 3.95789581169645 + 12.4380268899135 split increased to 2 itime 719249 + itsplit 1 +Velocities reset to random values, time 143999.80 +Momenta zeroed out, time 143999.80 + acceleration/energy drift too large 7.53678680644430 + 26.8911729700380 split increased to 2 itime 720726 + itsplit 1 +Momenta zeroed out, time 144199.80 + acceleration/energy drift too large 6.61252362593923 + 21.9183566038626 split increased to 2 itime 721789 + itsplit 1 + acceleration/energy drift too large 2.61294337280004 + 17.9770272015552 split increased to 2 itime 721790 + itsplit 1 +Momenta zeroed out, time 144399.80 + acceleration/energy drift too large 4.24126082037695 + 11.9426414957271 split increased to 2 itime 722312 + itsplit 1 +Momenta zeroed out, time 144599.80 + acceleration/energy drift too large 2.58952932858126 + 14.4220901278722 split increased to 2 itime 723432 + itsplit 1 + acceleration/energy drift too large 12.3120684139270 + 72.6019471086458 split increased to 2 itime 723443 + itsplit 1 +Momenta zeroed out, time 144799.80 + acceleration/energy drift too large 4.19146984540642 + 20.7430281313158 split increased to 2 itime 724609 + itsplit 1 + acceleration/energy drift too large 4.53148244929903 + 18.0791456390957 split increased to 2 itime 724638 + itsplit 1 + acceleration/energy drift too large 3.21740269060062 + 13.5360693417150 split increased to 2 itime 724763 + itsplit 1 +Momenta zeroed out, time 144999.80 + acceleration/energy drift too large 5.47114927811600 + 32.7330450339981 split increased to 2 itime 725683 + itsplit 1 +Momenta zeroed out, time 145199.80 + acceleration/energy drift too large 5.07468812666357 + 14.4829508602184 split increased to 2 itime 726979 + itsplit 1 +Momenta zeroed out, time 145399.80 + acceleration/energy drift too large 4.45372920300765 + 12.8739389053919 split increased to 2 itime 727486 + itsplit 1 +Momenta zeroed out, time 145599.80 + acceleration/energy drift too large 6.45250291576539 + 16.1205377572050 split increased to 2 itime 728341 + itsplit 1 + acceleration/energy drift too large 2.43365037134983 + 13.7866219234902 split increased to 2 itime 728513 + itsplit 1 + acceleration/energy drift too large 3.02842737466270 + 21.7248305878328 split increased to 2 itime 728637 + itsplit 1 +Momenta zeroed out, time 145799.80 + acceleration/energy drift too large 6.14834277308890 + 25.0477903312120 split increased to 2 itime 729212 + itsplit 1 +Velocities reset to random values, time 145999.80 +Momenta zeroed out, time 145999.80 + acceleration/energy drift too large 6.76864291420176 + 21.2303368810925 split increased to 2 itime 730659 + itsplit 1 +Momenta zeroed out, time 146199.80 + acceleration/energy drift too large 14.4894851803603 + 93.9833441014222 split increased to 2 itime 731567 + itsplit 1 +Momenta zeroed out, time 146399.80 + acceleration/energy drift too large 3.71995021324000 + 12.8114403977870 split increased to 2 itime 732079 + itsplit 1 + acceleration/energy drift too large 2.80981735026486 + 11.8328561116723 split increased to 2 itime 732495 + itsplit 1 + acceleration/energy drift too large 22.5287221608426 + 152.713568972880 split increased to 2 itime 732652 + itsplit 1 +Momenta zeroed out, time 146599.80 + acceleration/energy drift too large 4.16829291831876 + 19.5078152718729 split increased to 2 itime 733339 + itsplit 1 +Momenta zeroed out, time 146799.80 + acceleration/energy drift too large 10.2235211212875 + 53.5193330972263 split increased to 2 itime 734220 + itsplit 1 + acceleration/energy drift too large 2.75218800154313 + 14.7532865574574 split increased to 4 itime 734220 + itsplit 1 + acceleration/energy drift too large 4.02098979979520 + 17.3802198609388 split increased to 2 itime 734573 + itsplit 1 + acceleration/energy drift too large 3.91780307336644 + 13.6864092962465 split increased to 2 itime 734933 + itsplit 1 + acceleration/energy drift too large 6.15476708357265 + 18.7202833554146 split increased to 2 itime 734971 + itsplit 1 +Momenta zeroed out, time 146999.80 + acceleration/energy drift too large 4.76753758764077 + 10.0318554526081 split increased to 2 itime 735593 + itsplit 1 +Momenta zeroed out, time 147199.80 + acceleration/energy drift too large 4.21111196322628 + 21.8829278562279 split increased to 2 itime 736187 + itsplit 1 + acceleration/energy drift too large 3.47347857177190 + 11.9338801196298 split increased to 2 itime 736287 + itsplit 1 + acceleration/energy drift too large 4.21242045235432 + 14.9457463777075 split increased to 2 itime 736325 + itsplit 1 +Momenta zeroed out, time 147399.80 + acceleration/energy drift too large 3.75325213552468 + 10.7562091987227 split increased to 2 itime 737040 + itsplit 1 + acceleration/energy drift too large 5.73555400290391 + 13.2621477791103 split increased to 2 itime 737184 + itsplit 1 + acceleration/energy drift too large 2.49847315410513 + 20.3018938964190 split increased to 2 itime 737355 + itsplit 1 + acceleration/energy drift too large 6.19417805587485 + 19.9061025600748 split increased to 2 itime 737765 + itsplit 1 +Momenta zeroed out, time 147599.80 + acceleration/energy drift too large 13.3425138219027 + 74.8393652822052 split increased to 2 itime 738861 + itsplit 1 + acceleration/energy drift too large 2.48995751396866 + 14.1463632117483 split increased to 4 itime 738861 + itsplit 1 +Momenta zeroed out, time 147799.80 + acceleration/energy drift too large 2.25889822612956 + 14.2589442059524 split increased to 2 itime 739136 + itsplit 1 + acceleration/energy drift too large 6.65552141446381 + 21.4143396363395 split increased to 2 itime 739247 + itsplit 1 + acceleration/energy drift too large 3.88397739912554 + 21.2132899446730 split increased to 2 itime 739558 + itsplit 1 + acceleration/energy drift too large 5.31801013530759 + 18.2616625761241 split increased to 2 itime 739942 + itsplit 1 +Velocities reset to random values, time 147999.80 +Momenta zeroed out, time 147999.80 + acceleration/energy drift too large 9.30553347667998 + 50.2502766773722 split increased to 2 itime 740065 + itsplit 1 + acceleration/energy drift too large 4.49663121455726 + 15.6013596206556 split increased to 2 itime 740559 + itsplit 1 +Momenta zeroed out, time 148199.80 + acceleration/energy drift too large 3.93753599602511 + 10.5850510545249 split increased to 2 itime 741322 + itsplit 1 + acceleration/energy drift too large 7.23407959127735 + 19.8190769821498 split increased to 2 itime 741818 + itsplit 1 +Momenta zeroed out, time 148399.80 +Momenta zeroed out, time 148599.80 + acceleration/energy drift too large 5.85334857188689 + 36.7485065454256 split increased to 2 itime 743106 + itsplit 1 + acceleration/energy drift too large 7.94640162234956 + 29.9412011139814 split increased to 2 itime 743863 + itsplit 1 + acceleration/energy drift too large 2.31899939173983 + 10.6753127266811 split increased to 4 itime 743863 + itsplit 1 +Momenta zeroed out, time 148799.80 + acceleration/energy drift too large 7.46858199861202 + 28.6869171451450 split increased to 2 itime 744626 + itsplit 1 +Momenta zeroed out, time 148999.80 +Momenta zeroed out, time 149199.80 + acceleration/energy drift too large 5.06365809670688 + 20.3439027129178 split increased to 2 itime 746349 + itsplit 1 + acceleration/energy drift too large 7.20619729293125 + 32.1192552909995 split increased to 2 itime 746460 + itsplit 1 +Momenta zeroed out, time 149399.80 + acceleration/energy drift too large 10.8044840337042 + 46.5573922206906 split increased to 2 itime 747262 + itsplit 1 + acceleration/energy drift too large 4.26810818589559 + 11.2395641455767 split increased to 2 itime 747437 + itsplit 1 +Momenta zeroed out, time 149599.80 + acceleration/energy drift too large 3.64447298173287 + 10.1342243887072 split increased to 2 itime 748219 + itsplit 1 + acceleration/energy drift too large 3.25092403039586 + 12.1297501805568 split increased to 2 itime 748220 + itsplit 1 + acceleration/energy drift too large 4.47106359407957 + 10.4130838321293 split increased to 2 itime 748404 + itsplit 1 +Momenta zeroed out, time 149799.80 + acceleration/energy drift too large 4.76089540763706 + 12.2659983051679 split increased to 2 itime 749077 + itsplit 1 +Velocities reset to random values, time 149999.80 +Momenta zeroed out, time 149999.80 + acceleration/energy drift too large 5.31483792046068 + 26.3721538404529 split increased to 2 itime 750348 + itsplit 1 + acceleration/energy drift too large 7.88830763130388 + 20.1674199994357 split increased to 2 itime 750611 + itsplit 1 + acceleration/energy drift too large 7.05138418835402 + 21.7737004587839 split increased to 2 itime 750612 + itsplit 1 + acceleration/energy drift too large 2.25178545865333 + 10.0109827743330 split increased to 2 itime 750913 + itsplit 1 +Momenta zeroed out, time 150199.80 + acceleration/energy drift too large 4.51180933558488 + 12.9788059452557 split increased to 2 itime 751380 + itsplit 1 + acceleration/energy drift too large 4.59681147834973 + 28.5252389006204 split increased to 2 itime 751434 + itsplit 1 + acceleration/energy drift too large 2.33277828287603 + 11.9921184164322 split increased to 2 itime 751453 + itsplit 1 + acceleration/energy drift too large 5.23304880144037 + 34.1439910901051 split increased to 2 itime 751488 + itsplit 1 +Momenta zeroed out, time 150399.80 + acceleration/energy drift too large 2.15132101033250 + 12.3609715126932 split increased to 2 itime 752286 + itsplit 1 + acceleration/energy drift too large 4.57860812909890 + 12.6507336408674 split increased to 2 itime 752399 + itsplit 1 + acceleration/energy drift too large 3.32713559960053 + 10.9912644961985 split increased to 2 itime 752770 + itsplit 1 +Momenta zeroed out, time 150599.80 + acceleration/energy drift too large 10.7583502081566 + 64.0822421741170 split increased to 2 itime 753715 + itsplit 1 +Momenta zeroed out, time 150799.80 +Momenta zeroed out, time 150999.80 + acceleration/energy drift too large 4.14312665876916 + 10.7755956751460 split increased to 2 itime 755350 + itsplit 1 +Momenta zeroed out, time 151199.80 + acceleration/energy drift too large 8.82324173884775 + 40.7503765767208 split increased to 2 itime 756025 + itsplit 1 + acceleration/energy drift too large 5.09216959829273 + 31.4887244814591 split increased to 2 itime 756275 + itsplit 1 + acceleration/energy drift too large 11.7288942791757 + 50.4426296549166 split increased to 2 itime 756432 + itsplit 1 +Momenta zeroed out, time 151399.80 + acceleration/energy drift too large 7.79955648557006 + 28.3675652370936 split increased to 2 itime 757029 + itsplit 1 + acceleration/energy drift too large 5.87868900165342 + 16.1230360603649 split increased to 2 itime 757569 + itsplit 1 + acceleration/energy drift too large 10.8012104574815 + 59.2116321095651 split increased to 2 itime 757711 + itsplit 1 + acceleration/energy drift too large 2.80889811749568 + 15.6996990541355 split increased to 4 itime 757711 + itsplit 2 +Momenta zeroed out, time 151599.80 +Momenta zeroed out, time 151799.80 + acceleration/energy drift too large 11.7177793379123 + 61.5694038438419 split increased to 2 itime 759044 + itsplit 1 + acceleration/energy drift too large 3.98412453430714 + 11.3210990392392 split increased to 2 itime 759784 + itsplit 1 + acceleration/energy drift too large 4.47121773075285 + 10.3865683415197 split increased to 2 itime 759846 + itsplit 1 +Velocities reset to random values, time 151999.80 +Momenta zeroed out, time 151999.80 + acceleration/energy drift too large 6.97025660084183 + 25.4063673969544 split increased to 2 itime 760430 + itsplit 1 +Momenta zeroed out, time 152199.80 +Momenta zeroed out, time 152399.80 + acceleration/energy drift too large 3.77620546926800 + 10.6764808863697 split increased to 2 itime 762834 + itsplit 1 + acceleration/energy drift too large 7.15764998842350 + 25.7786666698161 split increased to 2 itime 762874 + itsplit 1 +Momenta zeroed out, time 152599.80 + acceleration/energy drift too large 8.87211149065755 + 39.5702382208133 split increased to 2 itime 763746 + itsplit 1 +Momenta zeroed out, time 152799.80 + acceleration/energy drift too large 10.2455046983868 + 52.8556745500079 split increased to 2 itime 764760 + itsplit 1 +Momenta zeroed out, time 152999.80 + acceleration/energy drift too large 12.1333131283213 + 48.6015692788195 split increased to 2 itime 765148 + itsplit 1 + acceleration/energy drift too large 2.79031813368920 + 10.3564669975304 split increased to 4 itime 765148 + itsplit 2 + acceleration/energy drift too large 4.72666057754301 + 13.5669093047085 split increased to 2 itime 765193 + itsplit 1 + acceleration/energy drift too large 4.90905452254647 + 11.1673231794821 split increased to 2 itime 765567 + itsplit 1 +Momenta zeroed out, time 153199.80 + acceleration/energy drift too large 5.65848471186689 + 22.9764230905922 split increased to 2 itime 766030 + itsplit 1 + acceleration/energy drift too large 7.55852350558414 + 27.8012055198743 split increased to 2 itime 766358 + itsplit 1 + acceleration/energy drift too large 5.09145558920688 + 26.0701486782565 split increased to 2 itime 766547 + itsplit 1 + acceleration/energy drift too large 11.9966790186825 + 72.6807086551689 split increased to 2 itime 766619 + itsplit 1 +Momenta zeroed out, time 153399.80 + acceleration/energy drift too large 3.88656814538451 + 17.3413714971350 split increased to 2 itime 767946 + itsplit 1 +Momenta zeroed out, time 153599.80 + acceleration/energy drift too large 1.90353866759225 + 10.0989265674301 split increased to 2 itime 768171 + itsplit 1 +Momenta zeroed out, time 153799.80 + acceleration/energy drift too large 4.22256699480115 + 22.4838922704127 split increased to 2 itime 769775 + itsplit 1 +Velocities reset to random values, time 153999.80 +Momenta zeroed out, time 153999.80 + acceleration/energy drift too large 3.61261533938841 + 18.9216929943371 split increased to 2 itime 770474 + itsplit 1 + acceleration/energy drift too large 5.36045052222762 + 13.1588183108004 split increased to 2 itime 770483 + itsplit 1 + acceleration/energy drift too large 4.94100915779621 + 14.5916676761230 split increased to 2 itime 770997 + itsplit 1 +Momenta zeroed out, time 154199.80 + acceleration/energy drift too large 3.63223702732937 + 10.5099627649879 split increased to 2 itime 771072 + itsplit 1 + acceleration/energy drift too large 2.52670016410062 + 11.0506874101915 split increased to 2 itime 771074 + itsplit 1 + acceleration/energy drift too large 9.88884337597220 + 41.2807393537217 split increased to 2 itime 771486 + itsplit 1 + acceleration/energy drift too large 2.14589801236317 + 18.2654198430577 split increased to 2 itime 771487 + itsplit 1 +Momenta zeroed out, time 154399.80 + acceleration/energy drift too large 4.78977598662603 + 12.7191490657854 split increased to 2 itime 772503 + itsplit 1 + acceleration/energy drift too large 3.81464184925651 + 14.6340148137892 split increased to 2 itime 772879 + itsplit 1 +Momenta zeroed out, time 154599.80 + acceleration/energy drift too large 3.33492177450724 + 16.7479656704293 split increased to 2 itime 773775 + itsplit 1 +Momenta zeroed out, time 154799.80 + acceleration/energy drift too large 2.63837264231529 + 12.6888256552677 split increased to 2 itime 774311 + itsplit 1 + acceleration/energy drift too large 8.97103793224777 + 40.9812038390643 split increased to 2 itime 774977 + itsplit 1 +Momenta zeroed out, time 154999.80 + acceleration/energy drift too large 10.5045258238753 + 53.0994359030315 split increased to 2 itime 775119 + itsplit 1 + acceleration/energy drift too large 2.56478724023337 + 14.2910522968156 split increased to 2 itime 775843 + itsplit 1 + acceleration/energy drift too large 3.08884610492293 + 12.6015088253827 split increased to 2 itime 775856 + itsplit 1 +Momenta zeroed out, time 155199.80 + acceleration/energy drift too large 4.13993149139305 + 11.9783053061828 split increased to 2 itime 776457 + itsplit 1 + acceleration/energy drift too large 3.38100394808720 + 12.8410445909944 split increased to 2 itime 776809 + itsplit 1 +Momenta zeroed out, time 155399.80 + acceleration/energy drift too large 5.83737832381672 + 38.5050248021307 split increased to 2 itime 777517 + itsplit 1 +Momenta zeroed out, time 155599.80 +Momenta zeroed out, time 155799.80 + acceleration/energy drift too large 3.93256006665378 + 10.2346601226223 split increased to 2 itime 779414 + itsplit 1 + acceleration/energy drift too large 4.35390721241871 + 14.1247990004734 split increased to 2 itime 779725 + itsplit 1 +Velocities reset to random values, time 155999.80 +Momenta zeroed out, time 155999.80 + acceleration/energy drift too large 4.05547828328411 + 14.2432558889226 split increased to 2 itime 780545 + itsplit 1 + acceleration/energy drift too large 3.54490419973322 + 15.1470345917647 split increased to 2 itime 780631 + itsplit 1 +Momenta zeroed out, time 156199.80 + acceleration/energy drift too large 4.77398157603025 + 30.1696394960086 split increased to 2 itime 781316 + itsplit 1 + acceleration/energy drift too large 2.26238025120137 + 11.8697514467389 split increased to 2 itime 781469 + itsplit 1 + acceleration/energy drift too large 3.40896777907715 + 10.9481212427636 split increased to 2 itime 781530 + itsplit 1 + acceleration/energy drift too large 3.70730182853505 + 15.0887861770830 split increased to 2 itime 781542 + itsplit 1 +Momenta zeroed out, time 156399.80 + acceleration/energy drift too large 6.41350921529350 + 31.1288683468489 split increased to 2 itime 782490 + itsplit 1 + acceleration/energy drift too large 7.07443885452563 + 26.0295779718175 split increased to 2 itime 782812 + itsplit 1 +Momenta zeroed out, time 156599.80 + acceleration/energy drift too large 4.98663975939911 + 11.4149270459988 split increased to 2 itime 783289 + itsplit 1 +Momenta zeroed out, time 156799.80 + acceleration/energy drift too large 7.76636700546156 + 26.1347277270180 split increased to 2 itime 784696 + itsplit 1 + acceleration/energy drift too large 4.78398690757029 + 17.3477917871406 split increased to 2 itime 784717 + itsplit 1 +Momenta zeroed out, time 156999.80 + acceleration/energy drift too large 10.7457344227067 + 58.0374205943224 split increased to 2 itime 785337 + itsplit 1 + acceleration/energy drift too large 5.15392149171388 + 17.6617258655237 split increased to 2 itime 785959 + itsplit 1 +Momenta zeroed out, time 157199.80 + acceleration/energy drift too large 5.93484865470077 + 16.2113493557077 split increased to 2 itime 786397 + itsplit 1 + acceleration/energy drift too large 6.71863339688318 + 22.5853701049900 split increased to 2 itime 786414 + itsplit 1 + acceleration/energy drift too large 5.50260151968695 + 13.4227595294527 split increased to 2 itime 786707 + itsplit 1 +Momenta zeroed out, time 157399.80 +Momenta zeroed out, time 157599.80 + acceleration/energy drift too large 5.38845520435395 + 24.9368954159047 split increased to 2 itime 788347 + itsplit 1 + acceleration/energy drift too large 2.32197095851090 + 14.1348849375415 split increased to 2 itime 788808 + itsplit 1 +Momenta zeroed out, time 157799.80 + acceleration/energy drift too large 3.38035167305042 + 12.1354686484841 split increased to 2 itime 789066 + itsplit 1 + acceleration/energy drift too large 9.76102633547505 + 42.1885630614020 split increased to 2 itime 789175 + itsplit 1 + acceleration/energy drift too large 6.04713328290722 + 14.5755701816875 split increased to 2 itime 789503 + itsplit 1 + acceleration/energy drift too large 4.83187835325579 + 30.5546873931156 split increased to 2 itime 789759 + itsplit 1 + acceleration/energy drift too large 3.05514249496559 + 20.7834158626636 split increased to 2 itime 789804 + itsplit 1 +Velocities reset to random values, time 157999.80 +Momenta zeroed out, time 157999.80 +Momenta zeroed out, time 158199.80 +Momenta zeroed out, time 158399.80 + acceleration/energy drift too large 4.39378485855049 + 10.4740456112043 split increased to 2 itime 792290 + itsplit 1 + acceleration/energy drift too large 4.91505737522998 + 19.0442273467166 split increased to 2 itime 792363 + itsplit 1 +Momenta zeroed out, time 158599.80 + acceleration/energy drift too large 5.28680300747393 + 28.0988971996305 split increased to 2 itime 793653 + itsplit 1 +Momenta zeroed out, time 158799.80 +Momenta zeroed out, time 158999.80 +Momenta zeroed out, time 159199.80 + acceleration/energy drift too large 4.21734669113214 + 21.4233553225708 split increased to 2 itime 796791 + itsplit 1 +Momenta zeroed out, time 159399.80 + acceleration/energy drift too large 3.06545360297372 + 10.9784440776099 split increased to 2 itime 797266 + itsplit 1 + acceleration/energy drift too large 3.30932834523480 + 13.5537009211232 split increased to 2 itime 797805 + itsplit 1 +Momenta zeroed out, time 159599.80 +Momenta zeroed out, time 159799.80 + acceleration/energy drift too large 4.88362611770033 + 13.0914066041951 split increased to 2 itime 799042 + itsplit 1 + acceleration/energy drift too large 5.63884632188450 + 15.6160337884056 split increased to 2 itime 799684 + itsplit 1 + acceleration/energy drift too large 6.37177252464893 + 48.4597093318055 split increased to 2 itime 799694 + itsplit 1 + acceleration/energy drift too large 2.82297013334802 + 10.6836395398889 split increased to 2 itime 799752 + itsplit 1 + acceleration/energy drift too large 12.5972282118094 + 92.8717577049458 split increased to 2 itime 799805 + itsplit 1 +Velocities reset to random values, time 159999.80 +Momenta zeroed out, time 159999.80 + acceleration/energy drift too large 4.36602709368870 + 22.9067310713931 split increased to 2 itime 800304 + itsplit 1 +Momenta zeroed out, time 160199.80 + acceleration/energy drift too large 3.58103855817597 + 18.6486519539802 split increased to 2 itime 801646 + itsplit 1 +Momenta zeroed out, time 160399.80 +Momenta zeroed out, time 160599.80 + acceleration/energy drift too large 7.13944470606360 + 47.6199020704761 split increased to 2 itime 803230 + itsplit 1 + acceleration/energy drift too large 5.84653590003103 + 33.1883834205446 split increased to 2 itime 803357 + itsplit 1 +Momenta zeroed out, time 160799.80 + acceleration/energy drift too large 4.90068833430000 + 24.7589843690871 split increased to 2 itime 804479 + itsplit 1 + acceleration/energy drift too large 3.86597889494332 + 16.5936696290116 split increased to 2 itime 804638 + itsplit 1 +Momenta zeroed out, time 160999.80 +Momenta zeroed out, time 161199.80 + acceleration/energy drift too large 5.80176227907421 + 18.2412033246356 split increased to 2 itime 806452 + itsplit 1 + acceleration/energy drift too large 10.9134470987209 + 43.7914819818994 split increased to 2 itime 806716 + itsplit 1 + acceleration/energy drift too large 5.90973168343113 + 37.7638319993723 split increased to 4 itime 806716 + itsplit 1 +Momenta zeroed out, time 161399.80 +Momenta zeroed out, time 161599.80 + acceleration/energy drift too large 4.26741975686017 + 11.7474034704046 split increased to 2 itime 808925 + itsplit 1 +Momenta zeroed out, time 161799.80 +Velocities reset to random values, time 161999.80 +Momenta zeroed out, time 161999.80 +Momenta zeroed out, time 162199.80 + acceleration/energy drift too large 8.69163144142088 + 16.3566559283029 split increased to 2 itime 811359 + itsplit 1 + acceleration/energy drift too large 3.05805899797392 + 16.4498394283115 split increased to 2 itime 811364 + itsplit 1 + acceleration/energy drift too large 5.79667502928141 + 11.1020458522787 split increased to 2 itime 811391 + itsplit 1 + acceleration/energy drift too large 2.28881669974264 + 12.3350074115742 split increased to 2 itime 811417 + itsplit 1 + acceleration/energy drift too large 4.40032833111232 + 13.4404521146859 split increased to 2 itime 811699 + itsplit 1 +Momenta zeroed out, time 162399.80 +Momenta zeroed out, time 162599.80 + acceleration/energy drift too large 6.03138483833976 + 26.6576065299998 split increased to 2 itime 813137 + itsplit 1 + acceleration/energy drift too large 3.35698468264273 + 23.8666619583941 split increased to 2 itime 813898 + itsplit 1 +Momenta zeroed out, time 162799.80 +Momenta zeroed out, time 162999.80 +Momenta zeroed out, time 163199.80 + acceleration/energy drift too large 4.77049708638694 + 14.6016709513665 split increased to 2 itime 816478 + itsplit 1 + acceleration/energy drift too large 6.13643212123819 + 12.1220062655547 split increased to 2 itime 816956 + itsplit 1 +Momenta zeroed out, time 163399.80 + acceleration/energy drift too large 6.41006652168087 + 15.8417831245804 split increased to 2 itime 817333 + itsplit 1 + acceleration/energy drift too large 4.59055835545994 + 10.6157408522781 split increased to 2 itime 817334 + itsplit 1 + acceleration/energy drift too large 8.55706751354228 + 32.1850049704928 split increased to 2 itime 817363 + itsplit 1 + acceleration/energy drift too large 2.57844531723282 + 10.8020025096712 split increased to 2 itime 817383 + itsplit 1 +Momenta zeroed out, time 163599.80 +Momenta zeroed out, time 163799.80 + acceleration/energy drift too large 4.45100527585296 + 22.3333316496019 split increased to 2 itime 819412 + itsplit 1 +Velocities reset to random values, time 163999.80 +Momenta zeroed out, time 163999.80 + acceleration/energy drift too large 5.48874966915937 + 19.2202815068940 split increased to 2 itime 820797 + itsplit 1 + acceleration/energy drift too large 2.63712737463635 + 16.7516839208331 split increased to 2 itime 820912 + itsplit 1 +Momenta zeroed out, time 164199.80 + acceleration/energy drift too large 5.74585540370090 + 14.7778177327626 split increased to 2 itime 821550 + itsplit 1 + acceleration/energy drift too large 4.83685549653385 + 27.2783860618880 split increased to 2 itime 821656 + itsplit 1 +Momenta zeroed out, time 164399.80 + acceleration/energy drift too large 2.69041868045084 + 13.3101799095828 split increased to 2 itime 822369 + itsplit 1 + acceleration/energy drift too large 3.05181418080408 + 18.6374287183830 split increased to 2 itime 822475 + itsplit 1 +Momenta zeroed out, time 164599.80 +Momenta zeroed out, time 164799.80 + acceleration/energy drift too large 3.64603005653337 + 13.8040273941354 split increased to 2 itime 824533 + itsplit 1 +Momenta zeroed out, time 164999.80 + acceleration/energy drift too large 5.14945364236780 + 14.5429805985503 split increased to 2 itime 825838 + itsplit 1 + acceleration/energy drift too large 7.92031530895492 + 30.6810088914786 split increased to 2 itime 825874 + itsplit 1 +Momenta zeroed out, time 165199.80 + acceleration/energy drift too large 4.91532349604881 + 15.0824737935525 split increased to 2 itime 826168 + itsplit 1 +Momenta zeroed out, time 165399.80 + acceleration/energy drift too large 5.63821047530682 + 15.9025063314642 split increased to 2 itime 827485 + itsplit 1 + acceleration/energy drift too large 7.62968407346118 + 26.0744838663662 split increased to 2 itime 827514 + itsplit 1 +Momenta zeroed out, time 165599.80 + acceleration/energy drift too large 11.9606360341520 + 73.5294299215945 split increased to 2 itime 828082 + itsplit 1 + acceleration/energy drift too large 2.57947552450327 + 12.4613149826990 split increased to 4 itime 828082 + itsplit 1 + acceleration/energy drift too large 4.44258061438521 + 12.9673865953118 split increased to 2 itime 828683 + itsplit 1 + acceleration/energy drift too large 6.20038198546261 + 16.3424214073938 split increased to 2 itime 828957 + itsplit 1 +Momenta zeroed out, time 165799.80 + acceleration/energy drift too large 2.25325732585658 + 13.0933487096541 split increased to 2 itime 829006 + itsplit 1 + acceleration/energy drift too large 4.79979035841911 + 15.2950317522528 split increased to 2 itime 829125 + itsplit 1 + acceleration/energy drift too large 4.44710710415820 + 21.4274767326616 split increased to 2 itime 829626 + itsplit 1 + acceleration/energy drift too large 11.8819996014845 + 47.5252373395501 split increased to 2 itime 829657 + itsplit 1 +Velocities reset to random values, time 165999.80 +Momenta zeroed out, time 165999.80 + acceleration/energy drift too large 4.99504648293624 + 19.1449523457195 split increased to 2 itime 830857 + itsplit 1 + acceleration/energy drift too large 5.55698269829184 + 22.5972741741651 split increased to 2 itime 830985 + itsplit 1 +Momenta zeroed out, time 166199.80 + acceleration/energy drift too large 5.46170237723415 + 20.3275923156927 split increased to 2 itime 831319 + itsplit 1 + acceleration/energy drift too large 2.28265167245901 + 11.6495157586503 split increased to 2 itime 831741 + itsplit 1 +Momenta zeroed out, time 166399.80 + acceleration/energy drift too large 4.90267453797792 + 11.2833257008086 split increased to 2 itime 832482 + itsplit 1 +Momenta zeroed out, time 166599.80 + acceleration/energy drift too large 3.21779866282904 + 27.6263894493054 split increased to 2 itime 833427 + itsplit 1 +Momenta zeroed out, time 166799.80 + acceleration/energy drift too large 3.09435890994634 + 11.6927567915786 split increased to 2 itime 834408 + itsplit 1 +Momenta zeroed out, time 166999.80 + acceleration/energy drift too large 10.5695347429318 + 45.9331265808140 split increased to 2 itime 835153 + itsplit 1 +Momenta zeroed out, time 167199.80 +Momenta zeroed out, time 167399.80 +Momenta zeroed out, time 167599.80 +Momenta zeroed out, time 167799.80 +Velocities reset to random values, time 167999.80 +Momenta zeroed out, time 167999.80 +Momenta zeroed out, time 168199.80 +Momenta zeroed out, time 168399.80 + acceleration/energy drift too large 5.24461378702130 + 12.1312469903311 split increased to 2 itime 842519 + itsplit 1 +Momenta zeroed out, time 168599.80 + acceleration/energy drift too large 3.65166321510325 + 12.5981296636631 split increased to 2 itime 843238 + itsplit 1 +Momenta zeroed out, time 168799.80 + acceleration/energy drift too large 7.27581434390655 + 18.1805807942659 split increased to 2 itime 844084 + itsplit 1 + acceleration/energy drift too large 7.47074287523125 + 31.0014932835977 split increased to 2 itime 844245 + itsplit 1 + acceleration/energy drift too large 3.92865974208160 + 11.4392039782843 split increased to 2 itime 844421 + itsplit 1 + acceleration/energy drift too large 3.34519648785447 + 11.9002464286535 split increased to 2 itime 844590 + itsplit 1 +Momenta zeroed out, time 168999.80 + acceleration/energy drift too large 2.95136675290030 + 22.9063290282581 split increased to 2 itime 845435 + itsplit 1 +Momenta zeroed out, time 169199.80 +Momenta zeroed out, time 169399.80 +Momenta zeroed out, time 169599.80 + acceleration/energy drift too large 5.31281770834838 + 21.9590744365912 split increased to 2 itime 848476 + itsplit 1 + acceleration/energy drift too large 3.89796980383701 + 11.2731089014032 split increased to 2 itime 848854 + itsplit 1 +Momenta zeroed out, time 169799.80 + acceleration/energy drift too large 2.80136223962172 + 14.2343701749218 split increased to 2 itime 849290 + itsplit 1 +Velocities reset to random values, time 169999.80 +Momenta zeroed out, time 169999.80 + acceleration/energy drift too large 2.69615625390431 + 10.1125701292239 split increased to 2 itime 850350 + itsplit 1 + acceleration/energy drift too large 4.24199280454291 + 22.7687690652454 split increased to 2 itime 850701 + itsplit 1 + acceleration/energy drift too large 6.11070528105320 + 50.6582877095376 split increased to 2 itime 850923 + itsplit 1 + acceleration/energy drift too large 3.32918241371273 + 10.1640500581581 split increased to 2 itime 850947 + itsplit 1 +Momenta zeroed out, time 170199.80 + acceleration/energy drift too large 9.47460963365463 + 43.1373430932423 split increased to 2 itime 851212 + itsplit 1 + acceleration/energy drift too large 5.11024078398813 + 27.1151047184331 split increased to 2 itime 851481 + itsplit 1 +Momenta zeroed out, time 170399.80 + acceleration/energy drift too large 4.32058303728003 + 11.7397605827731 split increased to 2 itime 852693 + itsplit 1 +Momenta zeroed out, time 170599.80 +Momenta zeroed out, time 170799.80 + acceleration/energy drift too large 5.24638470362268 + 12.0262227144913 split increased to 2 itime 854186 + itsplit 1 + acceleration/energy drift too large 4.40074691720220 + 16.8541373064083 split increased to 2 itime 854640 + itsplit 1 +Momenta zeroed out, time 170999.80 + acceleration/energy drift too large 6.50546504510497 + 22.0481027597114 split increased to 2 itime 855726 + itsplit 1 + acceleration/energy drift too large 3.93973988775279 + 13.9939249676078 split increased to 2 itime 855796 + itsplit 1 + acceleration/energy drift too large 4.95771683261940 + 13.1105341321001 split increased to 2 itime 855999 + itsplit 1 +Momenta zeroed out, time 171199.80 + acceleration/energy drift too large 4.99486384571729 + 16.4685264733942 split increased to 2 itime 856525 + itsplit 1 +Momenta zeroed out, time 171399.80 +Momenta zeroed out, time 171599.80 + acceleration/energy drift too large 5.62073583955907 + 13.3046547511601 split increased to 2 itime 858645 + itsplit 1 +Momenta zeroed out, time 171799.80 + acceleration/energy drift too large 4.06813971844053 + 15.7543989297271 split increased to 2 itime 859024 + itsplit 1 + acceleration/energy drift too large 4.64247383080599 + 21.8069443967997 split increased to 2 itime 859431 + itsplit 1 + acceleration/energy drift too large 5.22266132151951 + 16.7444215465112 split increased to 2 itime 859659 + itsplit 1 + acceleration/energy drift too large 3.29302728723747 + 12.1691865385712 split increased to 2 itime 859709 + itsplit 1 + acceleration/energy drift too large 6.75646294882285 + 27.6905724131603 split increased to 2 itime 859955 + itsplit 1 +Velocities reset to random values, time 171999.80 +Momenta zeroed out, time 171999.80 + acceleration/energy drift too large 3.08052249308970 + 10.3757074784641 split increased to 2 itime 860303 + itsplit 1 + acceleration/energy drift too large 2.49574029416966 + 10.9109381504715 split increased to 2 itime 860338 + itsplit 1 + acceleration/energy drift too large 5.33005310683844 + 13.7912886112117 split increased to 2 itime 860572 + itsplit 1 + acceleration/energy drift too large 4.76570088272069 + 14.5355496103285 split increased to 2 itime 860638 + itsplit 1 + acceleration/energy drift too large 3.99153094961943 + 11.3826814493714 split increased to 2 itime 860993 + itsplit 1 +Momenta zeroed out, time 172199.80 + acceleration/energy drift too large 5.22722402149227 + 26.0855840479666 split increased to 2 itime 861009 + itsplit 1 + acceleration/energy drift too large 2.89157130477572 + 12.5897825855368 split increased to 2 itime 861214 + itsplit 1 + acceleration/energy drift too large 4.27082956443225 + 10.0647512532955 split increased to 2 itime 861970 + itsplit 1 +Momenta zeroed out, time 172399.80 + acceleration/energy drift too large 7.84788747211261 + 36.6612839481599 split increased to 2 itime 862284 + itsplit 1 +Momenta zeroed out, time 172599.80 + acceleration/energy drift too large 6.25947067810570 + 35.8290071134023 split increased to 2 itime 863782 + itsplit 1 + acceleration/energy drift too large 2.83289974832643 + 15.6417081433196 split increased to 2 itime 863998 + itsplit 1 +Momenta zeroed out, time 172799.80 + acceleration/energy drift too large 3.42881466040155 + 10.7478140437352 split increased to 2 itime 864288 + itsplit 1 + acceleration/energy drift too large 4.52511582080238 + 15.2336805235860 split increased to 2 itime 864685 + itsplit 1 +Momenta zeroed out, time 172999.80 + acceleration/energy drift too large 14.9424194858395 + 82.9591480588577 split increased to 2 itime 865576 + itsplit 1 + acceleration/energy drift too large 4.44051565551575 + 21.8396414508676 split increased to 2 itime 865591 + itsplit 1 + acceleration/energy drift too large 6.02405678194906 + 22.1286865973188 split increased to 2 itime 865966 + itsplit 1 +Momenta zeroed out, time 173199.80 + acceleration/energy drift too large 6.42394805816498 + 24.1083563620410 split increased to 2 itime 866055 + itsplit 1 +Momenta zeroed out, time 173399.80 + acceleration/energy drift too large 3.65147210808524 + 11.3605781028938 split increased to 2 itime 867468 + itsplit 1 + acceleration/energy drift too large 4.90359513669297 + 21.9857691042873 split increased to 2 itime 867648 + itsplit 1 + acceleration/energy drift too large 2.38191035445549 + 10.1895712618514 split increased to 2 itime 867649 + itsplit 1 + acceleration/energy drift too large 3.86697208178993 + 22.0229304525526 split increased to 2 itime 867849 + itsplit 1 +Momenta zeroed out, time 173599.80 + acceleration/energy drift too large 3.83710082687607 + 29.1326316558800 split increased to 2 itime 868062 + itsplit 1 + acceleration/energy drift too large 5.62404737136029 + 17.2464528350784 split increased to 2 itime 868208 + itsplit 1 + acceleration/energy drift too large 4.28701638718364 + 16.9653487376886 split increased to 2 itime 868835 + itsplit 1 + acceleration/energy drift too large 4.69660099333980 + 10.6050832451481 split increased to 2 itime 868926 + itsplit 1 +Momenta zeroed out, time 173799.80 +Velocities reset to random values, time 173999.80 +Momenta zeroed out, time 173999.80 + acceleration/energy drift too large 5.68915600396412 + 14.1094042338378 split increased to 2 itime 870728 + itsplit 1 + acceleration/energy drift too large 7.59784662535887 + 52.8322986883445 split increased to 2 itime 870738 + itsplit 1 + acceleration/energy drift too large 5.26915791229587 + 15.3930858007312 split increased to 2 itime 870942 + itsplit 1 +Momenta zeroed out, time 174199.80 + acceleration/energy drift too large 4.67280154762567 + 22.8630958568280 split increased to 2 itime 871437 + itsplit 1 + acceleration/energy drift too large 6.58153416743382 + 27.6896454627326 split increased to 2 itime 871894 + itsplit 1 +Momenta zeroed out, time 174399.80 + acceleration/energy drift too large 4.55652242384623 + 14.3258805279831 split increased to 2 itime 872367 + itsplit 1 + acceleration/energy drift too large 4.40241682915109 + 13.5847308869893 split increased to 2 itime 872705 + itsplit 1 +Momenta zeroed out, time 174599.80 + acceleration/energy drift too large 19.8608392387952 + 107.511628453207 split increased to 2 itime 873224 + itsplit 1 + acceleration/energy drift too large 4.21893536927247 + 21.6465042774749 split increased to 4 itime 873224 + itsplit 2 + acceleration/energy drift too large 5.81548188072027 + 12.2733010648231 split increased to 2 itime 873721 + itsplit 1 + acceleration/energy drift too large 2.11009098244413 + 11.7668642321384 split increased to 4 itime 873721 + itsplit 1 + acceleration/energy drift too large 5.48869932908236 + 23.1402447058808 split increased to 2 itime 873754 + itsplit 1 +Momenta zeroed out, time 174799.80 + acceleration/energy drift too large 5.24061997989752 + 10.9457983652175 split increased to 2 itime 874184 + itsplit 1 + acceleration/energy drift too large 25.0384935763714 + 182.143709485208 split increased to 2 itime 874912 + itsplit 1 + acceleration/energy drift too large 3.95900705882474 + 18.3608342534257 split increased to 4 itime 874912 + itsplit 1 +Momenta zeroed out, time 174999.80 +Momenta zeroed out, time 175199.80 + acceleration/energy drift too large 4.02490511782122 + 14.8305868982661 split increased to 2 itime 876216 + itsplit 1 +Momenta zeroed out, time 175399.80 + acceleration/energy drift too large 22.9642674151110 + 158.712495520882 split increased to 2 itime 877136 + itsplit 1 + acceleration/energy drift too large 4.69848526991854 + 26.2859777617099 split increased to 4 itime 877136 + itsplit 1 +Momenta zeroed out, time 175599.80 +Momenta zeroed out, time 175799.80 + acceleration/energy drift too large 2.45686894204857 + 10.0336233394208 split increased to 2 itime 879254 + itsplit 1 + acceleration/energy drift too large 4.55409398783970 + 23.9513472790168 split increased to 2 itime 879268 + itsplit 1 + acceleration/energy drift too large 5.43979224475437 + 13.4514145506777 split increased to 2 itime 879698 + itsplit 1 +Velocities reset to random values, time 175999.80 +Momenta zeroed out, time 175999.80 +Momenta zeroed out, time 176199.80 + acceleration/energy drift too large 5.90822859501665 + 36.6565976197000 split increased to 2 itime 881723 + itsplit 1 + acceleration/energy drift too large 6.11775641408227 + 23.9858224380235 split increased to 2 itime 881727 + itsplit 1 + acceleration/energy drift too large 5.36726837738925 + 14.6344092542550 split increased to 2 itime 881912 + itsplit 1 +Momenta zeroed out, time 176399.80 + acceleration/energy drift too large 3.07955369090591 + 10.1854009157840 split increased to 2 itime 882316 + itsplit 1 + acceleration/energy drift too large 4.13096223930041 + 10.7932822706935 split increased to 2 itime 882551 + itsplit 1 + acceleration/energy drift too large 7.45430360192160 + 17.7566014697294 split increased to 2 itime 882696 + itsplit 1 +Momenta zeroed out, time 176599.80 +Momenta zeroed out, time 176799.80 + acceleration/energy drift too large 2.29749048377930 + 12.8149277894300 split increased to 2 itime 884131 + itsplit 1 +Momenta zeroed out, time 176999.80 + acceleration/energy drift too large 8.87298941269260 + 39.9779518222966 split increased to 2 itime 885287 + itsplit 1 + acceleration/energy drift too large 3.24826402033994 + 21.2105959331480 split increased to 2 itime 885425 + itsplit 1 +Momenta zeroed out, time 177199.80 +Momenta zeroed out, time 177399.80 + acceleration/energy drift too large 3.84063583871255 + 10.8689743060777 split increased to 2 itime 887079 + itsplit 1 +Momenta zeroed out, time 177599.80 + acceleration/energy drift too large 6.55220026799207 + 15.9609564066991 split increased to 2 itime 888390 + itsplit 1 + acceleration/energy drift too large 5.29487770674135 + 15.1961663095737 split increased to 2 itime 888709 + itsplit 1 + acceleration/energy drift too large 3.59896055926900 + 10.8317166072177 split increased to 2 itime 888848 + itsplit 1 +Momenta zeroed out, time 177799.80 + acceleration/energy drift too large 4.65875367939487 + 22.9360701090921 split increased to 2 itime 889994 + itsplit 1 +Velocities reset to random values, time 177999.80 +Momenta zeroed out, time 177999.80 + acceleration/energy drift too large 4.92412373386891 + 12.9663690276951 split increased to 2 itime 890256 + itsplit 1 + acceleration/energy drift too large 6.26090347640695 + 11.5484143052741 split increased to 2 itime 890299 + itsplit 1 + acceleration/energy drift too large 3.26424314699368 + 10.9976608404880 split increased to 2 itime 890447 + itsplit 1 + acceleration/energy drift too large 9.51829520846914 + 33.5907211727265 split increased to 2 itime 890632 + itsplit 1 +Momenta zeroed out, time 178199.80 + acceleration/energy drift too large 5.84881379482323 + 11.2947543191525 split increased to 2 itime 891914 + itsplit 1 +Momenta zeroed out, time 178399.80 + acceleration/energy drift too large 4.83427668896147 + 16.4264651297448 split increased to 2 itime 892817 + itsplit 1 +Momenta zeroed out, time 178599.80 + acceleration/energy drift too large 6.78610785247061 + 13.6901678136060 split increased to 2 itime 893477 + itsplit 1 + acceleration/energy drift too large 10.4829445558674 + 24.8052916097309 split increased to 2 itime 893657 + itsplit 1 + acceleration/energy drift too large 4.90945429967692 + 11.8480343138652 split increased to 2 itime 893670 + itsplit 1 +Momenta zeroed out, time 178799.80 + acceleration/energy drift too large 5.16086774425734 + 18.6627275334220 split increased to 2 itime 894549 + itsplit 1 + acceleration/energy drift too large 4.54248856671210 + 14.8399965797991 split increased to 2 itime 894695 + itsplit 1 +Momenta zeroed out, time 178999.80 +Momenta zeroed out, time 179199.80 +Momenta zeroed out, time 179399.80 + acceleration/energy drift too large 10.0519155252147 + 53.8850862423877 split increased to 2 itime 897512 + itsplit 1 +Momenta zeroed out, time 179599.80 + acceleration/energy drift too large 7.84039044923978 + 32.6435248549068 split increased to 2 itime 898296 + itsplit 1 +Momenta zeroed out, time 179799.80 + acceleration/energy drift too large 6.76823278690753 + 18.8675473007198 split increased to 2 itime 899543 + itsplit 1 +Velocities reset to random values, time 179999.80 +Momenta zeroed out, time 179999.80 +Momenta zeroed out, time 180199.80 +Momenta zeroed out, time 180399.80 + acceleration/energy drift too large 5.92216236502825 + 11.2469030121463 split increased to 2 itime 902038 + itsplit 1 +Momenta zeroed out, time 180599.80 + acceleration/energy drift too large 4.91239984552302 + 24.0248773477327 split increased to 2 itime 903169 + itsplit 1 + acceleration/energy drift too large 2.91965057770855 + 13.5727439638912 split increased to 2 itime 903810 + itsplit 1 + acceleration/energy drift too large 4.67571132892704 + 11.3065468217582 split increased to 2 itime 903832 + itsplit 1 +Momenta zeroed out, time 180799.80 + acceleration/energy drift too large 6.65103123079378 + 20.9154154188395 split increased to 2 itime 904261 + itsplit 1 + acceleration/energy drift too large 4.72742886603729 + 12.8616667234036 split increased to 2 itime 904880 + itsplit 1 +Momenta zeroed out, time 180999.80 +Momenta zeroed out, time 181199.80 +Momenta zeroed out, time 181399.80 + acceleration/energy drift too large 6.20212575500307 + 20.2688779773163 split increased to 2 itime 907163 + itsplit 1 +Momenta zeroed out, time 181599.80 + acceleration/energy drift too large 5.84112031159752 + 11.4919607781956 split increased to 2 itime 908262 + itsplit 1 + acceleration/energy drift too large 5.02710180320817 + 10.5854037341679 split increased to 2 itime 908263 + itsplit 1 +Momenta zeroed out, time 181799.80 + acceleration/energy drift too large 3.09227378682785 + 11.7471781771571 split increased to 2 itime 909687 + itsplit 1 + acceleration/energy drift too large 8.80835277966848 + 35.0637693759292 split increased to 2 itime 909823 + itsplit 1 +Velocities reset to random values, time 181999.80 +Momenta zeroed out, time 181999.80 + acceleration/energy drift too large 6.57035969375970 + 10.8637493535471 split increased to 2 itime 910148 + itsplit 1 + acceleration/energy drift too large 7.30237725022257 + 24.7477517873344 split increased to 2 itime 910267 + itsplit 1 +Momenta zeroed out, time 182199.80 + acceleration/energy drift too large 8.01959574105060 + 22.2126331603122 split increased to 2 itime 911630 + itsplit 1 +Momenta zeroed out, time 182399.80 + acceleration/energy drift too large 3.91766358859980 + 18.0381694987733 split increased to 2 itime 912442 + itsplit 1 + acceleration/energy drift too large 5.49666865867495 + 17.1998934522238 split increased to 2 itime 912472 + itsplit 1 +Momenta zeroed out, time 182599.80 +Momenta zeroed out, time 182799.80 + acceleration/energy drift too large 4.93592502068115 + 14.9823840980762 split increased to 2 itime 914367 + itsplit 1 +Momenta zeroed out, time 182999.80 + acceleration/energy drift too large 10.2433650876252 + 51.7619717158021 split increased to 2 itime 915244 + itsplit 1 + acceleration/energy drift too large 2.44396031901992 + 13.7036209106943 split increased to 4 itime 915244 + itsplit 2 +Momenta zeroed out, time 183199.80 + acceleration/energy drift too large 5.72146304874674 + 15.8779315412800 split increased to 2 itime 916266 + itsplit 1 + acceleration/energy drift too large 5.61356514002636 + 14.7345716629518 split increased to 2 itime 916600 + itsplit 1 + acceleration/energy drift too large 2.99876005305138 + 15.9977711699105 split increased to 2 itime 916765 + itsplit 1 +Momenta zeroed out, time 183399.80 + acceleration/energy drift too large 3.52621332519764 + 12.3337526261195 split increased to 2 itime 917475 + itsplit 1 +Momenta zeroed out, time 183599.80 + acceleration/energy drift too large 3.00403775301220 + 19.6488469363460 split increased to 2 itime 918455 + itsplit 1 + acceleration/energy drift too large 3.79226837935251 + 12.4665741562865 split increased to 2 itime 918501 + itsplit 1 +Momenta zeroed out, time 183799.80 + acceleration/energy drift too large 5.40779570752031 + 13.2322299804332 split increased to 2 itime 919911 + itsplit 1 +Velocities reset to random values, time 183999.80 +Momenta zeroed out, time 183999.80 + acceleration/energy drift too large 4.95534931675423 + 11.8188026472571 split increased to 2 itime 920471 + itsplit 1 + acceleration/energy drift too large 13.4275587810637 + 76.5486251097009 split increased to 2 itime 920813 + itsplit 1 + acceleration/energy drift too large 5.39969893016159 + 22.8677061557674 split increased to 2 itime 920947 + itsplit 1 +Momenta zeroed out, time 184199.80 + acceleration/energy drift too large 2.40315154158982 + 17.4275876635187 split increased to 2 itime 921212 + itsplit 1 +Momenta zeroed out, time 184399.80 + acceleration/energy drift too large 7.15070826868604 + 20.5303108797242 split increased to 2 itime 922521 + itsplit 1 +Momenta zeroed out, time 184599.80 + acceleration/energy drift too large 2.15382494047086 + 13.2304151242557 split increased to 2 itime 923239 + itsplit 1 + acceleration/energy drift too large 4.23586177930112 + 13.3953563035919 split increased to 2 itime 923605 + itsplit 1 +Momenta zeroed out, time 184799.80 + acceleration/energy drift too large 4.70471013133936 + 17.9579078649772 split increased to 2 itime 924041 + itsplit 1 + acceleration/energy drift too large 7.31885220835015 + 24.6974361588075 split increased to 2 itime 924087 + itsplit 1 + acceleration/energy drift too large 4.03786058625789 + 10.9253902075777 split increased to 2 itime 924108 + itsplit 1 +Momenta zeroed out, time 184999.80 + acceleration/energy drift too large 4.58646699617004 + 15.0511283676025 split increased to 2 itime 925294 + itsplit 1 +Momenta zeroed out, time 185199.80 + acceleration/energy drift too large 5.92458451123830 + 34.5136994260372 split increased to 2 itime 926912 + itsplit 1 +Momenta zeroed out, time 185399.80 + acceleration/energy drift too large 10.7975688915475 + 52.6319876019728 split increased to 2 itime 927305 + itsplit 1 + acceleration/energy drift too large 2.72714842447963 + 10.0680280864187 split increased to 2 itime 927761 + itsplit 1 + acceleration/energy drift too large 2.29789375239646 + 16.6703653518849 split increased to 2 itime 927877 + itsplit 1 +Momenta zeroed out, time 185599.80 + acceleration/energy drift too large 4.21105945982769 + 12.7224800089035 split increased to 2 itime 928229 + itsplit 1 + acceleration/energy drift too large 5.23451418875661 + 19.9743837072107 split increased to 2 itime 928253 + itsplit 1 + acceleration/energy drift too large 2.98079158759789 + 10.1195329878498 split increased to 2 itime 928356 + itsplit 1 +Momenta zeroed out, time 185799.80 + acceleration/energy drift too large 4.57423143274328 + 15.0226866061415 split increased to 2 itime 929682 + itsplit 1 +Velocities reset to random values, time 185999.80 +Momenta zeroed out, time 185999.80 + acceleration/energy drift too large 4.57681081456583 + 22.1704323669216 split increased to 2 itime 930039 + itsplit 1 + acceleration/energy drift too large 3.39904106244432 + 10.3194511973631 split increased to 2 itime 930214 + itsplit 1 + acceleration/energy drift too large 4.39143842856025 + 17.5998278847344 split increased to 2 itime 930225 + itsplit 1 + acceleration/energy drift too large 8.46276574385119 + 21.5623200884168 split increased to 2 itime 930732 + itsplit 1 + acceleration/energy drift too large 14.1146327303328 + 75.9400929397574 split increased to 2 itime 930855 + itsplit 1 +Momenta zeroed out, time 186199.80 + acceleration/energy drift too large 6.57138354195545 + 23.4887713703747 split increased to 2 itime 931094 + itsplit 1 + acceleration/energy drift too large 5.77214532454626 + 20.4211058453801 split increased to 2 itime 931148 + itsplit 1 + acceleration/energy drift too large 9.37126575954447 + 41.0172120151200 split increased to 2 itime 931281 + itsplit 1 +Momenta zeroed out, time 186399.80 + acceleration/energy drift too large 1.82835996050459 + 15.0059290746932 split increased to 2 itime 932074 + itsplit 1 + acceleration/energy drift too large 4.86890131548566 + 11.5199496057446 split increased to 2 itime 932943 + itsplit 1 +Momenta zeroed out, time 186599.80 + acceleration/energy drift too large 6.40155256896947 + 43.4554804636437 split increased to 2 itime 933493 + itsplit 1 +Momenta zeroed out, time 186799.80 + acceleration/energy drift too large 7.50059004566986 + 26.6955740349520 split increased to 2 itime 934003 + itsplit 1 + acceleration/energy drift too large 4.59728930245477 + 12.2782598969468 split increased to 2 itime 934351 + itsplit 1 + acceleration/energy drift too large 6.89704584470757 + 13.7222490863244 split increased to 2 itime 934586 + itsplit 1 +Momenta zeroed out, time 186999.80 + acceleration/energy drift too large 4.53502516290939 + 20.3055791329380 split increased to 2 itime 935013 + itsplit 1 + acceleration/energy drift too large 8.83679120889008 + 21.7333940465729 split increased to 2 itime 935313 + itsplit 1 +Momenta zeroed out, time 187199.80 +Momenta zeroed out, time 187399.80 + acceleration/energy drift too large 5.78519448055853 + 10.4720164898398 split increased to 2 itime 937146 + itsplit 1 + acceleration/energy drift too large 7.44967781670507 + 25.5116946023765 split increased to 2 itime 937415 + itsplit 1 +Momenta zeroed out, time 187599.80 + acceleration/energy drift too large 3.98075822889201 + 15.2429545537749 split increased to 2 itime 938503 + itsplit 1 + acceleration/energy drift too large 3.30319289685627 + 26.3392590821546 split increased to 2 itime 938607 + itsplit 1 + acceleration/energy drift too large 5.98332595486607 + 16.3428140501201 split increased to 2 itime 938691 + itsplit 1 +Momenta zeroed out, time 187799.80 + acceleration/energy drift too large 7.38779105374728 + 31.4020008517599 split increased to 2 itime 939734 + itsplit 1 + acceleration/energy drift too large 6.33465698016791 + 28.4648945926810 split increased to 2 itime 939829 + itsplit 1 +Velocities reset to random values, time 187999.80 +Momenta zeroed out, time 187999.80 + acceleration/energy drift too large 4.28737390385814 + 17.8678900340984 split increased to 2 itime 940025 + itsplit 1 + acceleration/energy drift too large 6.02834296585276 + 33.2234319510678 split increased to 2 itime 940227 + itsplit 1 + acceleration/energy drift too large 3.29145520728692 + 15.0909409412256 split increased to 2 itime 940505 + itsplit 1 + acceleration/energy drift too large 5.28253417489973 + 13.7826691306070 split increased to 2 itime 940633 + itsplit 1 +Momenta zeroed out, time 188199.80 + acceleration/energy drift too large 4.82244797887435 + 11.7548688780057 split increased to 2 itime 941046 + itsplit 1 +Momenta zeroed out, time 188399.80 + acceleration/energy drift too large 4.97427674191378 + 19.2999104846063 split increased to 2 itime 942470 + itsplit 1 + acceleration/energy drift too large 2.89849839939974 + 12.8785097500540 split increased to 2 itime 942471 + itsplit 1 +Momenta zeroed out, time 188599.80 + acceleration/energy drift too large 4.84882067512140 + 27.4093060684660 split increased to 2 itime 943974 + itsplit 1 +Momenta zeroed out, time 188799.80 + acceleration/energy drift too large 9.25269365201608 + 45.5353697503488 split increased to 2 itime 944083 + itsplit 1 + acceleration/energy drift too large 2.20829770739285 + 13.2325764864086 split increased to 2 itime 944195 + itsplit 1 + acceleration/energy drift too large 6.40892903863643 + 12.2430682255821 split increased to 2 itime 944353 + itsplit 1 + acceleration/energy drift too large 4.44629016962344 + 10.9722309372022 split increased to 2 itime 944429 + itsplit 1 + acceleration/energy drift too large 1.56042533996843 + 10.9795319481456 split increased to 4 itime 944429 + itsplit 1 + acceleration/energy drift too large 2.82357791300707 + 13.2193316301298 split increased to 2 itime 944747 + itsplit 1 +Momenta zeroed out, time 188999.80 + acceleration/energy drift too large 5.02983836483057 + 10.0806436599942 split increased to 2 itime 945452 + itsplit 1 + acceleration/energy drift too large 7.41063266940320 + 23.7926776617639 split increased to 2 itime 945465 + itsplit 1 +Momenta zeroed out, time 189199.80 +Momenta zeroed out, time 189399.80 + acceleration/energy drift too large 3.80152332488775 + 15.8980729339276 split increased to 2 itime 947070 + itsplit 1 + acceleration/energy drift too large 3.29366871417220 + 11.3249542302396 split increased to 2 itime 947380 + itsplit 1 + acceleration/energy drift too large 2.81753830893295 + 13.6589341416050 split increased to 2 itime 947834 + itsplit 1 + acceleration/energy drift too large 3.47730606022134 + 16.2362799817934 split increased to 2 itime 947907 + itsplit 1 +Momenta zeroed out, time 189599.80 + acceleration/energy drift too large 4.02844224010526 + 17.1808839221079 split increased to 2 itime 948748 + itsplit 1 +Momenta zeroed out, time 189799.80 +Velocities reset to random values, time 189999.80 +Momenta zeroed out, time 189999.80 + acceleration/energy drift too large 2.70867104720310 + 19.4731885281708 split increased to 2 itime 950076 + itsplit 1 + acceleration/energy drift too large 4.84024028948894 + 14.5813568385148 split increased to 2 itime 950913 + itsplit 1 +Momenta zeroed out, time 190199.80 + acceleration/energy drift too large 6.47544150242603 + 21.4642234522639 split increased to 2 itime 951360 + itsplit 1 + acceleration/energy drift too large 6.80094291180253 + 18.6735393914305 split increased to 2 itime 951697 + itsplit 1 +Momenta zeroed out, time 190399.80 + acceleration/energy drift too large 6.30059950725289 + 21.2742485781470 split increased to 2 itime 952406 + itsplit 1 + acceleration/energy drift too large 6.44138106988219 + 14.8703701600357 split increased to 2 itime 952633 + itsplit 1 + acceleration/energy drift too large 2.69659728894400 + 11.4365425806874 split increased to 2 itime 952822 + itsplit 1 +Momenta zeroed out, time 190599.80 + acceleration/energy drift too large 4.32471600929897 + 25.0322080625598 split increased to 2 itime 953193 + itsplit 1 +Momenta zeroed out, time 190799.80 +Momenta zeroed out, time 190999.80 + acceleration/energy drift too large 9.51957984633647 + 32.3784697235767 split increased to 2 itime 955091 + itsplit 1 +Momenta zeroed out, time 191199.80 + acceleration/energy drift too large 6.11297635490139 + 12.0053240150675 split increased to 2 itime 956842 + itsplit 1 + acceleration/energy drift too large 2.97742217937003 + 13.2527099232795 split increased to 2 itime 956843 + itsplit 1 +Momenta zeroed out, time 191399.80 +Momenta zeroed out, time 191599.80 + acceleration/energy drift too large 5.19396515608140 + 12.8910111012916 split increased to 2 itime 958163 + itsplit 1 + acceleration/energy drift too large 3.76320973555498 + 11.6856943467714 split increased to 2 itime 958604 + itsplit 1 +Momenta zeroed out, time 191799.80 + acceleration/energy drift too large 3.44304443764863 + 14.0065742801876 split increased to 2 itime 959920 + itsplit 1 +Velocities reset to random values, time 191999.80 +Momenta zeroed out, time 191999.80 + acceleration/energy drift too large 4.61711917804709 + 14.4128768774131 split increased to 2 itime 960325 + itsplit 1 + acceleration/energy drift too large 2.85740237189211 + 15.2255106596694 split increased to 2 itime 960415 + itsplit 1 +Momenta zeroed out, time 192199.80 + acceleration/energy drift too large 5.41497946620876 + 30.5983348128795 split increased to 2 itime 961338 + itsplit 1 + acceleration/energy drift too large 6.26906479060116 + 34.8531675667531 split increased to 2 itime 961526 + itsplit 1 +Momenta zeroed out, time 192399.80 + acceleration/energy drift too large 3.94868229378194 + 12.2268732415816 split increased to 2 itime 962124 + itsplit 1 +Momenta zeroed out, time 192599.80 + acceleration/energy drift too large 4.53321534648435 + 12.5004876732368 split increased to 2 itime 963552 + itsplit 1 +Momenta zeroed out, time 192799.80 + acceleration/energy drift too large 3.69797750972460 + 19.4272733160282 split increased to 2 itime 964155 + itsplit 1 + acceleration/energy drift too large 4.79489660810724 + 22.0672699119570 split increased to 2 itime 964615 + itsplit 1 +Momenta zeroed out, time 192999.80 + acceleration/energy drift too large 3.39478453257051 + 21.5200063743885 split increased to 2 itime 965037 + itsplit 1 + acceleration/energy drift too large 3.45449618606287 + 11.8879445848827 split increased to 2 itime 965757 + itsplit 1 + acceleration/energy drift too large 3.84515894740195 + 10.7501161693688 split increased to 2 itime 965918 + itsplit 1 +Momenta zeroed out, time 193199.80 +Momenta zeroed out, time 193399.80 + acceleration/energy drift too large 5.32409441696368 + 15.1812340346935 split increased to 2 itime 967334 + itsplit 1 +Momenta zeroed out, time 193599.80 + acceleration/energy drift too large 5.89070814593973 + 15.7984157588139 split increased to 2 itime 968600 + itsplit 1 + acceleration/energy drift too large 3.47389110893327 + 10.1583151297925 split increased to 2 itime 968751 + itsplit 1 +Momenta zeroed out, time 193799.80 + acceleration/energy drift too large 3.01145544732724 + 10.3135615024982 split increased to 2 itime 969757 + itsplit 1 +Velocities reset to random values, time 193999.80 +Momenta zeroed out, time 193999.80 + acceleration/energy drift too large 4.44785833057118 + 19.2832772162211 split increased to 2 itime 970794 + itsplit 1 +Momenta zeroed out, time 194199.80 + acceleration/energy drift too large 6.40273138239173 + 12.5279847286493 split increased to 2 itime 971387 + itsplit 1 + acceleration/energy drift too large 4.04497032310201 + 29.3635911796394 split increased to 2 itime 971969 + itsplit 1 +Momenta zeroed out, time 194399.80 +Momenta zeroed out, time 194599.80 +Momenta zeroed out, time 194799.80 + acceleration/energy drift too large 5.04777109969542 + 13.8436632079864 split increased to 2 itime 974996 + itsplit 1 +Momenta zeroed out, time 194999.80 + acceleration/energy drift too large 4.87818600398917 + 16.7724603623020 split increased to 2 itime 975773 + itsplit 1 +Momenta zeroed out, time 195199.80 + acceleration/energy drift too large 14.2510014192865 + 78.7224260920049 split increased to 2 itime 976111 + itsplit 1 + acceleration/energy drift too large 3.59119997406775 + 19.8311962789895 split increased to 4 itime 976111 + itsplit 2 + acceleration/energy drift too large 3.07041818292100 + 12.1395807576378 split increased to 2 itime 976216 + itsplit 1 + acceleration/energy drift too large 3.95896199062650 + 18.3713604367564 split increased to 2 itime 976596 + itsplit 1 + acceleration/energy drift too large 5.11720478850221 + 19.6909739696777 split increased to 2 itime 976751 + itsplit 1 + acceleration/energy drift too large 2.47901289647953 + 12.6878113402897 split increased to 2 itime 976985 + itsplit 1 +Momenta zeroed out, time 195399.80 +Momenta zeroed out, time 195599.80 + acceleration/energy drift too large 5.10390235032075 + 32.5294617203894 split increased to 2 itime 978067 + itsplit 1 + acceleration/energy drift too large 5.97508312950953 + 13.0656138079564 split increased to 2 itime 978630 + itsplit 1 +Momenta zeroed out, time 195799.80 +Velocities reset to random values, time 195999.80 +Momenta zeroed out, time 195999.80 + acceleration/energy drift too large 13.7743901534819 + 77.2777909288128 split increased to 2 itime 980602 + itsplit 1 + acceleration/energy drift too large 3.19284033900280 + 14.0394513622446 split increased to 2 itime 980646 + itsplit 1 + acceleration/energy drift too large 6.85272977006081 + 52.0701133604783 split increased to 2 itime 980666 + itsplit 1 + acceleration/energy drift too large 3.37020127107209 + 11.9941580658366 split increased to 2 itime 980699 + itsplit 1 +Momenta zeroed out, time 196199.80 + acceleration/energy drift too large 5.22278911854058 + 29.6113370260116 split increased to 2 itime 981043 + itsplit 1 + acceleration/energy drift too large 3.79006144020000 + 13.9588471007976 split increased to 2 itime 981852 + itsplit 1 +Momenta zeroed out, time 196399.80 + acceleration/energy drift too large 5.59190830667799 + 20.3070469160867 split increased to 2 itime 982664 + itsplit 1 + acceleration/energy drift too large 5.11147642294127 + 19.9166790699390 split increased to 2 itime 982667 + itsplit 1 + acceleration/energy drift too large 5.00591289255303 + 19.2666134176686 split increased to 2 itime 982759 + itsplit 1 +Momenta zeroed out, time 196599.80 + acceleration/energy drift too large 6.00603459424953 + 10.4792673918849 split increased to 2 itime 983201 + itsplit 1 + acceleration/energy drift too large 5.35357259089159 + 20.1951852702262 split increased to 2 itime 983493 + itsplit 1 + acceleration/energy drift too large 3.67716952560393 + 11.4994731751269 split increased to 2 itime 983540 + itsplit 1 +Momenta zeroed out, time 196799.80 + acceleration/energy drift too large 3.36014948498464 + 10.1953662912081 split increased to 2 itime 984119 + itsplit 1 + acceleration/energy drift too large 2.59623433408214 + 14.1004899243130 split increased to 2 itime 984301 + itsplit 1 + acceleration/energy drift too large 1.32831470195622 + 10.3479106814767 split increased to 2 itime 984302 + itsplit 1 + acceleration/energy drift too large 3.93560020481473 + 11.0374069549597 split increased to 2 itime 984917 + itsplit 1 +Momenta zeroed out, time 196999.80 + acceleration/energy drift too large 5.22174022714188 + 11.0922016533498 split increased to 2 itime 985339 + itsplit 1 + acceleration/energy drift too large 6.80401456690213 + 16.5651820788324 split increased to 2 itime 985415 + itsplit 1 +Momenta zeroed out, time 197199.80 + acceleration/energy drift too large 3.71614084263799 + 12.3937693009184 split increased to 2 itime 986103 + itsplit 1 +Momenta zeroed out, time 197399.80 + acceleration/energy drift too large 3.52885199147798 + 10.0464059713956 split increased to 2 itime 987094 + itsplit 1 + acceleration/energy drift too large 13.0489585815938 + 65.4504735972120 split increased to 2 itime 987371 + itsplit 1 + acceleration/energy drift too large 3.08312514120848 + 11.8742872961056 split increased to 2 itime 987862 + itsplit 1 +Momenta zeroed out, time 197599.80 +Momenta zeroed out, time 197799.80 + acceleration/energy drift too large 4.40311729625855 + 22.7494217283959 split increased to 2 itime 989947 + itsplit 1 + acceleration/energy drift too large 3.16232665490005 + 11.0315900337634 split increased to 2 itime 989948 + itsplit 1 +Velocities reset to random values, time 197999.80 +Momenta zeroed out, time 197999.80 + acceleration/energy drift too large 3.90063703810553 + 14.5862234984144 split increased to 2 itime 990873 + itsplit 1 + acceleration/energy drift too large 2.72294450490652 + 14.1513355671973 split increased to 2 itime 990874 + itsplit 1 +Momenta zeroed out, time 198199.80 +Momenta zeroed out, time 198399.80 + acceleration/energy drift too large 4.51526368348061 + 10.0148922372738 split increased to 2 itime 992820 + itsplit 1 + acceleration/energy drift too large 4.35208521404565 + 12.8746263362133 split increased to 2 itime 992849 + itsplit 1 +Momenta zeroed out, time 198599.80 + acceleration/energy drift too large 4.47616294833793 + 17.7265924750892 split increased to 2 itime 993801 + itsplit 1 + acceleration/energy drift too large 6.76338513742721 + 21.2784590528055 split increased to 2 itime 993881 + itsplit 1 + acceleration/energy drift too large 4.03577714486120 + 12.0764098845261 split increased to 2 itime 993984 + itsplit 1 + acceleration/energy drift too large 6.99260271982498 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+=================================== Timing =================================== + + MD calculations setup: 1.17188E-02 + Energy & gradient evaluation: 3.07977E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.25562E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 331.480468750000 sec diff --git a/examples/unres/new/MD/Berendsen/ff_gab/1L2Y_MD_000.rst b/examples/unres/new/MD/Berendsen/ff_gab/1L2Y_MD_000.rst new file mode 100644 index 0000000..4ca1cf4 --- /dev/null +++ b/examples/unres/new/MD/Berendsen/ff_gab/1L2Y_MD_000.rst @@ -0,0 +1,90 @@ + 200000.000002666 30.7593164416587 -25.0852079308218 + 5.67410851083685 300.000000000000 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.17191E-01 -0.34432E-01 -0.15792E+00 + -0.71013E-01 -0.14477E+00 -0.11708E+00 + -0.21709E+00 0.10885E+00 -0.83042E-01 + 0.36129E+00 0.48638E-01 0.31580E+00 + -0.14045E+00 0.12569E+00 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z%YMj1q4!g|7bwnWMHXGuc!u4Z+EwNvqS48e2cvn4r zLOX5OA5&eNU#WC1xP;1}VnD7cnTS$X;j4@t=PLh2o)o-D5FkaA%8Udn7H+#-MHo?L r5z0WpNxT?pbXfXIO7b-k67maP;wqP89uhLCaXyh2TE<_A3m^XvF@GLX literal 0 HcmV?d00001 diff --git a/examples/unres/new/MD/Berendsen/ff_gab/fort.2 b/examples/unres/new/MD/Berendsen/ff_gab/fort.2 new file mode 100644 index 0000000..ffad4df --- /dev/null +++ b/examples/unres/new/MD/Berendsen/ff_gab/fort.2 @@ -0,0 +1,6137 @@ +====================MD calculation start==================== + acceleration/energy drift too large 4.10033794849747 + 10.3526223621510 split increased to 2 itime 351 + itsplit 1 +Momenta zeroed out, time 199.80 + acceleration/energy drift too large 5.93902336614184 + 29.2671974525199 split increased to 2 itime 1225 + itsplit 1 + acceleration/energy drift too large 6.38022636682350 + 37.8881434498280 split increased to 2 itime 1406 + itsplit 1 + acceleration/energy drift too large 4.60261491518515 + 11.7269366494380 split increased to 2 itime 1662 + itsplit 1 + acceleration/energy drift too large 5.4996 acceleration/energy drift too large 5.89031155867273 + 25.3230133573502 split increased to 2 itime 2532 + itsplit 1 +Momenta zeroed out, time 599.80 +Momenta zeroed out, time 799.80 + acceleration/energy drift too large 5.12295796801825 + 16.1929556335697 split increased to 2 itime 4924 + itsplit 1 +Momenta zeroed out, time 999.80 + acceleration/energy drift too large 6.16902779558956 + 18.2694520592712 split increased to 2 itime 5843 + itsplit 1 +Momenta zeroed out, time 1199.80 + acceleration/energy drift too large 2.18890442836208 + 10.7200219163670 split increased to 2 itime 6442 + itsplit 1 + acceleration/energy drift too large 3.35109445464427 + 12.1735263334329 split increased to 2 itime 6639 + itsplit 1 +Momenta zeroed out, time 1399.80 + acceleration/energy drift too large 8.30675524644679 + 40.1493371768144 split increased to 2 itime 7740 + itsplit 1 + acceleration/energy drift too large 2.04822344253228 + 10.2319451524522 split increased to 4 itime 7740 + itsplit 2 +Momenta zeroed out, time 1599.80 + acceleration/energy drift too large 3.01377892465834 + 13.9234088469822 split increased to 2 itime 8063 + itsplit 1 + acceleration/energy drift too large 5.32837008697344 + 36.0310562879946 split increased to 2 itime 8535 + itsplit 1 + acceleration/energy drift too large 4.49202607553859 + 18.7243302184150 split increased to 2 itime 8691 + itsplit 1 +Momenta zeroed out, time 1799.80 + acceleration/energy drift too large 5.52304228745067 + 14.9645703712276 split increased to 2 itime 9101 + itsplit 1 + acceleration/energy drift too large 4.73560348142111 + 16.2793958071984 split increased to 2 itime 9145 + itsplit 1 +Velocities reset to random values, time 1999.80 +Momenta zeroed out, time 1999.80 + acceleration/energy drift too large 1.72300785049854 + 12.3697593723257 split increased to 2 itime 10667 + itsplit 1 + acceleration/energy drift too large 3.72866498532398 + 10.2209909351355 split increased to 2 itime 10997 + itsplit 1 +Momenta zeroed out, time 2199.80 + acceleration/energy drift too large 7.06211716815063 + 18.3459115327293 split increased to 2 itime 11139 + itsplit 1 + acceleration/energy drift too large 5.73985375509637 + 18.8459352511477 split increased to 2 itime 11537 + itsplit 1 +Momenta zeroed out, time 2399.80 + acceleration/energy drift too large 5.00947615068860 + 34.0961643547748 split increased to 2 itime 12416 + itsplit 1 + acceleration/energy drift too large 4.59128677862004 + 25.2383692726857 split increased to 2 itime 12957 + itsplit 1 +Momenta zeroed out, time 2599.80 + acceleration/energy drift too large 5.32210155789027 + 10.8373551337999 split increased to 2 itime 13932 + itsplit 1 +Momenta zeroed out, time 2799.80 + acceleration/energy drift too large 3.95634552168633 + 12.2387969681066 split increased to 2 itime 14221 + itsplit 1 + acceleration/energy drift too large 6.85612166501893 + 38.8015892009670 split increased to 2 itime 14858 + itsplit 1 +Momenta zeroed out, time 2999.80 + acceleration/energy drift too large 1.99312301074234 + 12.3610400984553 split increased to 2 itime 15566 + itsplit 1 +Momenta zeroed out, time 3199.80 + acceleration/energy drift too large 5.33604736265000 + 11.6623082654683 split increased to 2 itime 16549 + itsplit 1 +Momenta zeroed out, time 3399.80 + acceleration/energy drift too large 4.25559586546986 + 26.6649059781152 split increased to 2 itime 17659 + itsplit 1 +Momenta zeroed out, time 3599.80 + acceleration/energy drift too large 4.57386986342718 + 23.3065406359779 split increased to 2 itime 18194 + itsplit 1 + acceleration/energy drift too large 6.39372773316606 + 50.1306680809282 split increased to 2 itime 18301 + itsplit 1 + acceleration/energy drift too large 6.76530294599133 + 25.8136753604656 split increased to 2 itime 18391 + itsplit 1 + acceleration/energy drift too large 4.04765575395872 + 15.7266404973981 split increased to 2 itime 18392 + itsplit 1 +Momenta zeroed out, time 3799.80 +Velocities reset to random values, time 3999.80 +Momenta zeroed out, time 3999.80 + acceleration/energy drift too large 4.68138740661977 + 22.1085666922672 split increased to 2 itime 20865 + itsplit 1 + acceleration/energy drift too large 6.81775889473855 + 19.6875961425232 split increased to 2 itime 20875 + itsplit 1 +Momenta zeroed out, time 4199.80 + acceleration/energy drift too large 4.14922006196666 + 15.6765534073643 split increased to 2 itime 21504 + itsplit 1 +Momenta zeroed out, time 4399.80 + acceleration/energy drift too large 11.6223746414870 + 57.3186096940212 split increased to 2 itime 22979 + itsplit 1 + acceleration/energy drift too large 2.35972962632422 + 10.0659713178761 split increased to 4 itime 22979 + itsplit 2 +Momenta zeroed out, time 4599.80 + acceleration/energy drift too large 3.77223630906818 + 10.9340080281542 split increased to 2 itime 23923 + itsplit 1 +Momenta zeroed out, time 4799.80 +Momenta zeroed out, time 4999.80 + acceleration/energy drift too large 4.63481811868680 + 14.5897375227160 split increased to 2 itime 25014 + itsplit 1 + acceleration/energy drift too large 7.00930199634363 + 19.4104277789935 split increased to 2 itime 25227 + itsplit 1 + acceleration/energy drift too large 4.82125226978001 + 14.3585118613548 split increased to 2 itime 25324 + itsplit 1 + acceleration/energy drift too large 8.18257314576369 + 28.7264466936366 split increased to 2 itime 25585 + itsplit 1 + acceleration/energy drift too large 3.21305443333620 + 10.1876505219928 split increased to 2 itime 25780 + itsplit 1 + acceleration/energy drift too large 4.45401330886573 + 23.4043812752963 split increased to 2 itime 25814 + itsplit 1 +Momenta zeroed out, time 5199.80 + acceleration/energy drift too large 3.78577105270017 + 18.2768188261530 split increased to 2 itime 26266 + itsplit 1 + acceleration/energy drift too large 3.90118751605593 + 17.9726572073915 split increased to 2 itime 26640 + itsplit 1 +Momenta zeroed out, time 5399.80 +Momenta zeroed out, time 5599.80 + acceleration/energy drift too large 7.52793288119559 + 27.6810201612892 split increased to 2 itime 28443 + itsplit 1 + acceleration/energy drift too large 4.41329519087666 + 12.9389762777011 split increased to 2 itime 28586 + itsplit 1 +Momenta zeroed out, time 5799.80 + acceleration/energy drift too large 3.72674240558146 + 12.3400156793591 split increased to 2 itime 29418 + itsplit 1 + acceleration/energy drift too large 5.02749869720821 + 27.3907423306291 split increased to 2 itime 29563 + itsplit 1 +Velocities reset to random values, time 5999.80 +Momenta zeroed out, time 5999.80 + acceleration/energy drift too large 2.98780008951816 + 11.2083130952498 split increased to 2 itime 30546 + itsplit 1 + acceleration/energy drift too large 3.80551051049707 + 18.4930034049570 split increased to 2 itime 30953 + itsplit 1 +Momenta zeroed out, time 6199.80 + acceleration/energy drift too large 2.11649776124192 + 11.0643046690438 split increased to 2 itime 31032 + itsplit 1 + acceleration/energy drift too large 5.66270677393651 + 39.5775946358652 split increased to 2 itime 31474 + itsplit 1 + acceleration/energy drift too large 7.22650996536332 + 16.9584216985875 split increased to 2 itime 31847 + itsplit 1 +Momenta zeroed out, time 6399.80 + acceleration/energy drift too large 5.49738033037487 + 19.1911174352051 split increased to 2 itime 32603 + itsplit 1 + acceleration/energy drift too large 10.2406913627804 + 49.3734741986196 split increased to 2 itime 32903 + itsplit 1 +Momenta zeroed out, time 6599.80 + acceleration/energy drift too large 2.97713260322514 + 12.6917565551704 split increased to 2 itime 33668 + itsplit 1 + acceleration/energy drift too large 5.01337691767415 + 38.1632404740615 split increased to 2 itime 33708 + itsplit 1 + acceleration/energy drift too large 5.57864563189970 + 14.6710664211666 split increased to 2 itime 33709 + itsplit 1 +Momenta zeroed out, time 6799.80 + acceleration/energy drift too large 3.79258954772606 + 30.0155106779160 split increased to 2 itime 34099 + itsplit 1 + acceleration/energy drift too large 4.1482 acceleration/energy drift too large 8.39997287702917 + 32.5428630902845 split increased to 2 itime 35098 + itsplit 1 + acceleration/energy drift too large 5.47095781589089 + 36.3753141159497 split increased to Momenta zeroed out, time 6999.80 + acceleration/energy drift too large 4.05187451343540 + 18.2303554006516 split increased to 2 itime 35577 + itsplit 1 + acceleration/energy drift too large 5.3571Momenta zeroed out, time 7399.80 + acceleration/energy drift too large 5.74517836151729 + 17.6655488118739 split increased to 2 itime 37723 + itsplit 1 +Momenta zeroed out, time 7599.80 + acceleration/energy drift too large 8.22778026246259 + 26.8248257646732 split increased to Momenta zeroed out, time 7599.80 +Momenta zeroed out, time 7799.80 +Velocities reset to random values, time 7999.80 +Momenta zeroed out, time 7999.80 + acceleration/energy drift too large 3.34382036027267 + 11.7006660932847 split increased to 2 itime 40221 + itsplit 1 + acceleration/energy drift too large 4.36601761908124 Velocities reset to random values, time 7999.80 +Momenta zeroed out, time 7999.80 +Momenta zeroed out, time 8199.80 + acceleration/energy drift too large 6.80214345227698 + 16.9194278870824 split increased to 2 itime 41001 + itsplit 1 + acceleration/energy drift too large 2.32899568212084 + 12.8299014623757 split increased to 2 itime 41002 + itsplit 1 + acceleration/energy drift too large 7.96008168475646 + 27.9901152147707 split increased to 2 itime 41888 + itsplit 1 + acceleration/energy drift too large 5.8403Momenta zeroed out, time 8599.80 +Momenta zeroed out, time 8799.80 + acceleration/energy drift too large 5.50192564643910 + 15.8736494335479 split increased to acceleration/energy drift too large 12.498 acceleration/energy drift too large 4.91757342274325 + 11.8712246781655 split increased to 2 itime 44722 + itsplit 1 +Momenta zeroed out, time 8999.80 +Momenta zeroed out, time 9199.80 +Momenta zeroed out, time 9399.80 + acceleration/energy drift too large 4.11956812195594 + 25.5341454054660 split increased to 2 itime 47587 + itsplit 1 + acceleration/energy drift too large 3.27659565811387 + 22.7935947555657 split increased to 2 itime 47921 + itsplit 1 +Momenta zeroed out, time 9599.80 +Momenta zeroed out, time 9799.80 + acceleration/energy drift too large 4.42667159667525 + 14.0014117678995 split increased to 2 itime 49037 + itsplit 1 + acceleration/energy drift too large 8.19843681056957 + 32.8520136188790 split increased to 2 itime 49109 + itsplit 1 + acceleration/energy drift too large 3.82216373734513 + 13.0727852333640 split increased to 2 itime 49646 + itsplit 1 +Velocities reset to random values, time 9999.80 +Momenta zeroed out, time 9999.80 + acceleration/energy drift too large 7.01643692866795 + 22.3598666744090 split increased to 2 itime 50516 + itsplit 1 + acceleration/energy drift too large 3.98851939378843 + 10.8695351326695 split increased to 2 itime 50827 + itsplit 1 +Momenta zeroed out, time 10199.80 + acceleration/energy drift too large 2.75725364389611 + 13.5255575605042 split increased to 2 itime 51065 + itsplit 1 + acceleration/energy drift too large 4.71097418579137 + 13.7380795788583 split increased to 2 itime 51144 + itsplit 1 + acceleration/energy drift too large 5.13472919507680 + 18.2649022648484 split increased to 2 itime 51202 + itsplit 1 + acceleration/energy drift too large 7.36753451071958 + 21.0558229158398 split increased to 2 itime 51600 + itsplit 1 +Momenta zeroed out, time 10399.80 + acceleration/energy drift too large 2.74248842357694 + 17.0941445135730 split increased to 2 itime 52196 + itsplit 1 + acceleration/energy drift too large 2.84770041556971 + 11.3883947517121 split increased to Momenta zeroed out, time 10399.80 +Momenta zeroed out, time 10599.80 +Momenta zeroed out, time 10799.80 + acceleration/energy drift too large 3.43948534401113 + 11.6584483043384 split increased to 2 itime 54445 + itsplit 1 +Momenta zeroed out, time 10999.80 + acceleration/energy drift too large 3.97045944219554 + 22.2503993290260 split increased to 2 itime 55117 + itsplit 1 +Momenta zeroed out, time 11199.80 +Momenta zeroed out, time 11399.80 +Momenta zeroed out, time 11599.80 +Momenta zeroed out, time 11799.80 + acceleration/energy drift too large 4.74155785445490 + 13.1354148599818 split increased to 2 itime 59891 + itsplit 1 +Velocities reset to random values, time 11999.80 +Momenta zeroed out, time 11999.80 + acceleration/energy drift too large 4.39568263794746 + 16.4438444512850 split increased to 2 itime 60312 + itsplit 1 +Momenta zeroed out, time 12199.80 +Momenta zeroed out, time 12399.80 +Momenta zeroed out, time 12599.80 + acceleration/energy drift too large 7.84631407293589 + 23.9344835153650 split increased to 2 itime 63287 + itsplit 1 +Momenta zeroed out, time 12799.80 + acceleration/energy drift too large 2.03290618339341 + 10.2159834708235 split increased to 2 itime 64800 + itsplit 1 +Momenta zeroed out, time 12999.80 + acceleration/energy drift too large 4.02020539695334 + 21.2002621282965 split increased to 2 itime 65272 + itsplit 1 + acceleration/energy drift too large 3.27130723994311 + 11.1534474709162 split increased to 2 itime 65275 + itsplit 1 + acceleration/energy drift too large 3.46277397755021 + 16.8782478953325 split increased to 2 itime 65446 + itsplit 1 + acceleration/energy drift too large 1.57718560755029 + 13.0471208128676 split increased to 2 itime 65691 + itsplit 1 +Momenta zeroed out, time 13199.80 + acceleration/energy drift too large 4.33651366696592 + 25.5671117698763 split increased to 2 itime 66923 + itsplit 1 +Momenta zeroed out, time 13399.80 + acceleration/energy drift too large 11.9207391669494 + 80.6948236965866 split increased to 2 itime 67636 + itsplit 1 + acceleration/energy drift too large 4.03161923894539 + 13.6889930178657 split increased to 2 itime 67768 + itsplit 1 +Momenta zeroed out, time 13599.80 +Momenta zeroed out, time 13799.80 +Velocities reset to random values, time 13999.80 +Momenta zeroed out, time 13999.80 +Momenta zeroed out, time 14199.80 + acceleration/energy drift too large 3.13389251495520 + 25.3080488011028 split increased to 2 itime 71281 + itsplit 1 +Momenta zeroed out, time 14399.80 + acceleration/energy drift too large 7.05994137070940 + 17.0994754785219 split increased to 2 itime 72512 + itsplit 1 +Momenta zeroed out, time 14599.80 +Momenta zeroed out, time 14799.80 +Momenta zeroed out, time 14999.80 +Momenta zeroed out, time 15199.80 +Momenta zeroed out, time 15399.80 +Momenta zeroed out, time 15599.80 + acceleration/energy drift too large 3.66109224121675 + 15.3381875222979 split increased to 2 itime 78604 + itsplit 1 +Momenta zeroed out, time 15799.80 +Velocities reset to random values, time 15999.80 +Momenta zeroed out, time 15999.80 +Momenta zeroed out, time 16199.80 + acceleration/energy drift too large 3.57276393320901 + 17.6726091553904 split increased to 2 itime 81256 + itsplit 1 +Momenta zeroed out, time 16399.80 + acceleration/energy drift too large 4.62713752098195 + 20.2244499443910 split increased to 2 itime 82616 + itsplit 1 +Momenta zeroed out, time 16599.80 + acceleration/energy drift too large 4.46402845076035 + 15.7198045409991 split increased to 2 itime 83075 + itsplit 1 +Momenta zeroed out, time 16799.80 + acceleration/energy drift too large 6.46458142701565 + 30.7758265147679 split increased to 2 itime 84035 + itsplit 1 + acceleration/energy drift too large 3.00858336390691 + 10.4771284989428 split increased to 2 itime 84480 + itsplit 1 +Momenta zeroed out, time 16999.80 + acceleration/energy drift too large 9.66630917191298 + 47.7383466061433 split increased to 2 itime 85903 + itsplit 1 +Momenta zeroed out, time 17199.80 + acceleration/energy drift too large 4.40764189952181 + 10.7931468586478 split increased to 2 itime 86209 + itsplit 1 + acceleration/energy drift too large 3.31626845078969 + 18.7761547343444 split increased to 2 itime 86757 + itsplit 1 +Momenta zeroed out, time 17399.80 + acceleration/energy drift too large 4.69665609005554 + 16.2652127686973 split increased to 2 itime 87634 + itsplit 1 + acceleration/energy drift too large 2.61061435420450 + 10.5320946807462 split increased to 2 itime 87635 + itsplit 1 +Momenta zeroed out, time 17599.80 +Momenta zeroed out, time 17799.80 + acceleration/energy drift too large 6.50237064263875 + 15.6053235686136 split increased to 2 itime 89125 + itsplit 1 + acceleration/energy drift too large 1.71028988270547 + 12.0978088163135 split increased to 2 itime 89199 + itsplit 1 + acceleration/energy drift too large 3.03964682300569 + 11.5734477057758 split increased to 2 itime 89895 + itsplit 1 +Velocities reset to random values, time 17999.80 +Momenta zeroed out, time 17999.80 +Momenta zeroed out, time 18199.80 + acceleration/energy drift too large 2.39682735636019 + 11.1076089225986 split increased to 2 itime 91116 + itsplit 1 + acceleration/energy drift too large 2.26316603987974 + 13.9226821815157 split increased to 2 itime 91831 + itsplit 1 +Momenta zeroed out, time 18399.80 + acceleration/energy drift too large 5.74124270276225 + 18.8169676340583 split increased to 2 itime 92055 + itsplit 1 + acceleration/energy drift too large 16.5348531901549 + 108.056054259412 split increased to 2 itime 92477 + itsplit 1 + acceleration/energy drift too large 3.10549203829796 + 10.1730563003126 split increased to 2 itime 92493 + itsplit 1 + acceleration/energy drift too large 7.36280823700951 + 23.4999108109677 split increased to 2 itime 92667 + itsplit 1 +Momenta zeroed out, time 18599.80 + acceleration/energy drift too large 6.80523345499313 + 20.2198032375517 split increased to 2 itime 93294 + itsplit 1 +Momenta zeroed out, time 18799.80 + acceleration/energy drift too large 5.12260079440412 + 28.8667346838330 split increased to 2 itime 94171 + itsplit 1 +Momenta zeroed out, time 18999.80 + acceleration/energy drift too large 5.36640644048705 + 18.2620725126904 split increased to 2 itime 95042 + itsplit 1 + acceleration/energy drift too large 10.4019496248542 + 63.7993009559318 split increased to 2 itime 95168 + itsplit 1 + acceleration/energy drift too large 4.22867954205771 + 18.3745186543899 split increased to 2 itime 95315 + itsplit 1 + acceleration/energy drift too large 2.08552798983201 + 10.4847466293990 split increased to 2 itime 95823 + itsplit 1 + acceleration/energy drift too large 5.63644813817942 + 17.1759614366645 split increased to 2 itime 95994 + itsplit 1 +Momenta zeroed out, time 19199.80 + acceleration/energy drift too large 4.41618952413033 + 20.2434864360882 split increased to 2 itime 96006 + itsplit 1 +Momenta zeroed out, time 19399.80 +Momenta zeroed out, time 19599.80 + acceleration/energy drift too large 4.37650257451858 + 12.2805804885313 split increased to 2 itime 98434 + itsplit 1 + acceleration/energy drift too large 5.59130793182880 + 32.5666348427921 split increased to 2 itime 98630 + itsplit 1 + acceleration/energy drift too large 6.13016483841643 + 21.2014113893156 split increased to 2 itime 98667 + itsplit 1 +Momenta zeroed out, time 19799.80 +Velocities reset to random values, time 19999.80 +Momenta zeroed out, time 19999.80 + acceleration/energy drift too large 4.31039516374791 + 11.6612938118834 split increased to 2 itime 100156 + itsplit 1 + acceleration/energy drift too large 5.71777941924700 + 27.4863887683539 split increased to 2 itime 100254 + itsplit 1 + acceleration/energy drift too large 5.84888757875248 + 38.2799807905298 split increased to 2 itime 100373 + itsplit 1 + acceleration/energy drift too large 4.92240187275080 + 10.8963549039637 split increased to 2 itime 100375 + itsplit 1 + acceleration/energy drift too large 3.91762031737616 + 14.8722718235314 split increased to 2 itime 100378 + itsplit 1 + acceleration/energy drift too large 3.67868490187316 + 11.3966093755363 split increased to 2 itime 100385 + itsplit 1 + acceleration/energy drift too large 1.42152979837025 + 16.9076867519038 split increased to 2 itime 100438 + itsplit 1 +Momenta zeroed out, time 20199.80 + acceleration/energy drift too large 7.64933915749182 + 17.6836117242956 split increased to 2 itime 101541 + itsplit 1 +Momenta zeroed out, time 20399.80 + acceleration/energy drift too large 7.73942871284741 + 18.7256343444122 split increased to 2 itime 102850 + itsplit 1 +Momenta zeroed out, time 20599.80 + acceleration/energy drift too large 4.82174708509505 + 10.2000768431667 split increased to 2 itime 103766 + itsplit 1 +Momenta zeroed out, time 20799.80 + acceleration/energy drift too large 5.25153657648063 + 12.7485448674025 split increased to 2 itime 104232 + itsplit 1 +Momenta zeroed out, time 20999.80 + acceleration/energy drift too large 4.79374097184870 + 23.2494577284428 split increased to 2 itime 105187 + itsplit 1 + acceleration/energy drift too large 2.03085811707864 + 12.0200473171181 split increased to 2 itime 105473 + itsplit 1 +Momenta zeroed out, time 21199.80 + acceleration/energy drift too large 6.03431312934842 + 18.9110891851838 split increased to 2 itime 106467 + itsplit 1 +Momenta zeroed out, time 21399.80 + acceleration/energy drift too large 5.72048070806811 + 39.9025363262964 split increased to 2 itime 107159 + itsplit 1 + acceleration/energy drift too large 5.19661413306006 + 20.4960088151198 split increased to 2 itime 107392 + itsplit 1 +Momenta zeroed out, time 21599.80 + acceleration/energy drift too large 5.38819893157355 + 10.5284201806095 split increased to 2 itime 108376 + itsplit 1 + acceleration/energy drift too large 6.26939860876480 + 19.4037240954346 split increased to 2 itime 108539 + itsplit 1 +Momenta zeroed out, time 21799.80 + acceleration/energy drift too large 3.85132047436609 + 14.6561869580349 split increased to 2 itime 109215 + itsplit 1 + acceleration/energy drift too large 2.86149013652327 + 12.2608126866562 split increased to 2 itime 109535 + itsplit 1 +Velocities reset to random values, time 21999.80 +Momenta zeroed out, time 21999.80 +Momenta zeroed out, time 22199.80 + acceleration/energy drift too large 3.23109873945565 + 12.3801776107828 split increased to 2 itime 111148 + itsplit 1 + acceleration/energy drift too large 3.99997187568220 + 15.3645474982314 split increased to 2 itime 111417 + itsplit 1 +Momenta zeroed out, time 22399.80 +Momenta zeroed out, time 22599.80 + acceleration/energy drift too large 4.91099154581694 + 10.5824421233318 split increased to 2 itime 113409 + itsplit 1 + acceleration/energy drift too large 5.57662670934526 + 18.6719915481855 split increased to 2 itime 113653 + itsplit 1 + acceleration/energy drift too large 4.61314271832366 + 14.3396999857172 split increased to 2 itime 113827 + itsplit 1 +Momenta zeroed out, time 22799.80 + acceleration/energy drift too large 2.02135044994666 + 10.9959002665983 split increased to 2 itime 114035 + itsplit 1 + acceleration/energy drift too large 3.65198401889327 + 13.0178905163416 split increased to 2 itime 114650 + itsplit 1 +Momenta zeroed out, time 22999.80 + acceleration/energy drift too large 4.74801547168387 + 13.3151998944701 split increased to 2 itime 115137 + itsplit 1 +Momenta zeroed out, time 23199.80 + acceleration/energy drift too large 4.14893047823044 + 26.7097290081083 split increased to 2 itime 116126 + itsplit 1 + acceleration/energy drift too large 3.00296335825156 + 16.1199414105349 split increased to 2 itime 116425 + itsplit 1 + acceleration/energy drift too large 3.50177908507677 + 11.4295815818545 split increased to 2 itime 116631 + itsplit 1 +Momenta zeroed out, time 23399.80 + acceleration/energy drift too large 13.5443079167835 + 212.878651718540 split increased to 2 itime 117836 + itsplit 1 + acceleration/energy drift too large 3.23616805001340 + 49.9778753313034 split increased to 4 itime 117836 + itsplit 2 +Momenta zeroed out, time 23599.80 + acceleration/energy drift too large 4.61780993830998 + 16.2896530074001 split increased to 2 itime 118022 + itsplit 1 + acceleration/energy drift too large 11.0174309375027 + 70.9436455275263 split increased to 2 itime 118437 + itsplit 1 + acceleration/energy drift too large 2.61522507587683 + 14.8149191017341 split increased to 4 itime 118437 + itsplit 2 +Momenta zeroed out, time 23799.80 + acceleration/energy drift too large 2.97312476649939 + 11.1500606946132 split increased to 2 itime 119514 + itsplit 1 + acceleration/energy drift too large 4.67724245508767 + 13.0903539210649 split increased to 2 itime 119767 + itsplit 1 +Velocities reset to random values, time 23999.80 +Momenta zeroed out, time 23999.80 + acceleration/energy drift too large 5.42555948019655 + 14.7144298176379 split increased to 2 itime 120078 + itsplit 1 +Momenta zeroed out, time 24199.80 + acceleration/energy drift too large 4.53111583517670 + 10.4054067869403 split increased to 2 itime 121828 + itsplit 1 +Momenta zeroed out, time 24399.80 +Momenta zeroed out, time 24599.80 + acceleration/energy drift too large 3.31756748081709 + 19.7230051396895 split increased to 2 itime 123741 + itsplit 1 + acceleration/energy drift too large 4.26907005479555 + 11.0843056516088 split increased to 2 itime 123934 + itsplit 1 +Momenta zeroed out, time 24799.80 + acceleration/energy drift too large 3.71113956819049 + 17.8652767404564 split increased to 2 itime 124096 + itsplit 1 + acceleration/energy drift too large 10.7804916108500 + 58.8546698202528 split increased to 2 itime 124826 + itsplit 1 +Momenta zeroed out, time 24999.80 + acceleration/energy drift too large 2.20068742755576 + 11.6134894828132 split increased to 2 itime 125000 + itsplit 1 + acceleration/energy drift too large 4.00493119096423 + 18.2639623662413 split increased to 2 itime 125055 + itsplit 1 +Momenta zeroed out, time 25199.80 +Momenta zeroed out, time 25399.80 + acceleration/energy drift too large 5.57763725607094 + 16.7426639260340 split increased to 2 itime 127364 + itsplit 1 + acceleration/energy drift too large 3.21557967607604 + 13.5124683610973 split increased to 2 itime 127641 + itsplit 1 +Momenta zeroed out, time 25599.80 +Momenta zeroed out, time 25799.80 + acceleration/energy drift too large 11.3992648012267 + 45.9217460419058 split increased to 2 itime 129413 + itsplit 1 + acceleration/energy drift too large 5.97985464814628 + 20.7174127851224 split increased to 2 itime 129570 + itsplit 1 + acceleration/energy drift too large 2.00659072659597 + 10.9060856221015 split increased to 2 itime 129902 + itsplit 1 +Velocities reset to random values, time 25999.80 +Momenta zeroed out, time 25999.80 +Momenta zeroed out, time 26199.80 +Momenta zeroed out, time 26399.80 +Momenta zeroed out, time 26599.80 + acceleration/energy drift too large 5.43716693834949 + 13.4643673238786 split increased to 2 itime 133912 + itsplit 1 +Momenta zeroed out, time 26799.80 + acceleration/energy drift too large 6.66877132526000 + 22.3284444092073 split increased to 2 itime 134589 + itsplit 1 +Momenta zeroed out, time 26999.80 + acceleration/energy drift too large 11.2815495075222 + 58.4293459951167 split increased to 2 itime 135492 + itsplit 1 + acceleration/energy drift too large 2.67076437169101 + 13.5214620448894 split increased to 4 itime 135492 + itsplit 2 + acceleration/energy drift too large 3.32310084544643 + 10.8297567026413 split increased to 2 itime 135795 + itsplit 1 + acceleration/energy drift too large 4.66972766416559 + 13.3076893194178 split increased to 2 itime 135962 + itsplit 1 +Momenta zeroed out, time 27199.80 + acceleration/energy drift too large 7.21516287113221 + 18.3634340015845 split increased to 2 itime 136569 + itsplit 1 + acceleration/energy drift too large 4.16148765038734 + 21.5771959941961 split increased to 2 itime 136770 + itsplit 1 +Momenta zeroed out, time 27399.80 +Momenta zeroed out, time 27599.80 + acceleration/energy drift too large 6.00550259547210 + 20.8991804549434 split increased to 2 itime 138519 + itsplit 1 +Momenta zeroed out, time 27799.80 + acceleration/energy drift too large 5.10320973522886 + 22.3827974932001 split increased to 2 itime 139590 + itsplit 1 +Velocities reset to random values, time 27999.80 +Momenta zeroed out, time 27999.80 + acceleration/energy drift too large 7.10024516918430 + 12.2736230499605 split increased to 2 itime 140168 + itsplit 1 +Momenta zeroed out, time 28199.80 + acceleration/energy drift too large 4.73687630250522 + 14.9274953565231 split increased to 2 itime 141998 + itsplit 1 +Momenta zeroed out, time 28399.80 +Momenta zeroed out, time 28599.80 + acceleration/energy drift too large 3.21108070874056 + 10.7809725005917 split increased to 2 itime 143191 + itsplit 1 +Momenta zeroed out, time 28799.80 + acceleration/energy drift too large 12.7793231102134 + 85.8342556353156 split increased to 2 itime 144862 + itsplit 1 +Momenta zeroed out, time 28999.80 + acceleration/energy drift too large 5.82458886846587 + 10.3517787425686 split increased to 2 itime 145895 + itsplit 1 +Momenta zeroed out, time 29199.80 +Momenta zeroed out, time 29399.80 + acceleration/energy drift too large 5.95925988086466 + 16.5186270998879 split increased to 2 itime 147314 + itsplit 1 +Momenta zeroed out, time 29599.80 + acceleration/energy drift too large 8.18195633809040 + 32.7180113707152 split increased to 2 itime 148519 + itsplit 1 + acceleration/energy drift too large 6.45396395516867 + 21.1621842329043 split increased to 2 itime 148652 + itsplit 1 +Momenta zeroed out, time 29799.80 +Velocities reset to random values, time 29999.80 +Momenta zeroed out, time 29999.80 + acceleration/energy drift too large 9.49682348803123 + 47.0984834753812 split increased to 2 itime 150085 + itsplit 1 +Momenta zeroed out, time 30199.80 + acceleration/energy drift too large 2.91315318161090 + 11.1842626105366 split increased to 2 itime 151135 + itsplit 1 + acceleration/energy drift too large 7.00683849276403 + 16.3244682506627 split increased to 2 itime 151472 + itsplit 1 + acceleration/energy drift too large 2.33077104730860 + 13.8970709346109 split increased to 2 itime 151490 + itsplit 1 +Momenta zeroed out, time 30399.80 + acceleration/energy drift too large 3.31287893592942 + 20.2237746091617 split increased to 2 itime 152459 + itsplit 1 +Momenta zeroed out, time 30599.80 + acceleration/energy drift too large 4.07094184964961 + 10.3247401263950 split increased to 2 itime 153904 + itsplit 1 +Momenta zeroed out, time 30799.80 + acceleration/energy drift too large 10.9885712314175 + 51.2966862498001 split increased to 2 itime 154186 + itsplit 1 + acceleration/energy drift too large 3.16822672425484 + 22.2137122050265 split increased to 2 itime 154551 + itsplit 1 +Momenta zeroed out, time 30999.80 + acceleration/energy drift too large 4.07276915562966 + 15.9577735639987 split increased to 2 itime 155133 + itsplit 1 + acceleration/energy drift too large 7.20981588320659 + 18.6965458944827 split increased to 2 itime 155776 + itsplit 1 +Momenta zeroed out, time 31199.80 + acceleration/energy drift too large 3.57438932081158 + 10.7464307822581 split increased to 2 itime 156466 + itsplit 1 + acceleration/energy drift too large 12.6703113059492 + 84.4354678245961 split increased to 2 itime 156528 + itsplit 1 + acceleration/energy drift too large 3.03980858364896 + 19.4972377814412 split increased to 4 itime 156528 + itsplit 2 +Momenta zeroed out, time 31399.80 +Momenta zeroed out, time 31599.80 + acceleration/energy drift too large 7.00489340114324 + 31.4458128373980 split increased to 2 itime 158746 + itsplit 1 +Momenta zeroed out, time 31799.80 + acceleration/energy drift too large 4.29340362940141 + 14.3239535936416 split increased to 2 itime 159062 + itsplit 1 +Velocities reset to random values, time 31999.80 +Momenta zeroed out, time 31999.80 + acceleration/energy drift too large 13.6203066952099 + 65.4884340529516 split increased to 2 itime 160734 + itsplit 1 + acceleration/energy drift too large 3.06595822173456 + 14.3228161317522 split increased to 4 itime 160734 + itsplit 2 + acceleration/energy drift too large 9.57740088375796 + 46.4758164860952 split increased to 2 itime 160952 + itsplit 1 +Momenta zeroed out, time 32199.80 + acceleration/energy drift too large 6.46064665912447 + 22.8623660077560 split increased to 2 itime 161217 + itsplit 1 + acceleration/energy drift too large 3.53591906262935 + 17.4016056109413 split increased to 2 itime 161905 + itsplit 1 +Momenta zeroed out, time 32399.80 + acceleration/energy drift too large 5.31518890292425 + 10.9409744115045 split increased to 2 itime 162684 + itsplit 1 +Momenta zeroed out, time 32599.80 + acceleration/energy drift too large 4.84493957617303 + 31.8283932719604 split increased to 2 itime 163361 + itsplit 1 + acceleration/energy drift too large 4.13663229493519 + 11.8174550059259 split increased to 2 itime 163806 + itsplit 1 +Momenta zeroed out, time 32799.80 + acceleration/energy drift too large 5.01531359202247 + 27.5523752230894 split increased to 2 itime 164088 + itsplit 1 + acceleration/energy drift too large 4.25868481710140 + 12.4754127834652 split increased to 2 itime 164294 + itsplit 1 + acceleration/energy drift too large 3.41810065940467 + 13.0952704950005 split increased to 2 itime 164686 + itsplit 1 +Momenta zeroed out, time 32999.80 +Momenta zeroed out, time 33199.80 + acceleration/energy drift too large 4.50006170412070 + 10.2227303590058 split increased to 2 itime 166756 + itsplit 1 + acceleration/energy drift too large 5.04325902674383 + 13.0295941780520 split increased to 2 itime 166864 + itsplit 1 +Momenta zeroed out, time 33399.80 +Momenta zeroed out, time 33599.80 +Momenta zeroed out, time 33799.80 + acceleration/energy drift too large 2.71437087816448 + 11.1443106203203 split increased to 2 itime 169085 + itsplit 1 + acceleration/energy drift too large 3.13764982834309 + 10.2454565265556 split increased to 2 itime 169114 + itsplit 1 + acceleration/energy drift too large 9.85787320392133 + 43.6415647454676 split increased to 2 itime 169281 + itsplit 1 +Velocities reset to random values, time 33999.80 +Momenta zeroed out, time 33999.80 + acceleration/energy drift too large 5.81904258490222 + 13.6302132975050 split increased to 2 itime 170301 + itsplit 1 +Momenta zeroed out, time 34199.80 + acceleration/energy drift too large 12.7022231045222 + 94.7785292344445 split increased to 2 itime 171111 + itsplit 1 + acceleration/energy drift too large 6.33451032840625 + 21.7071912994911 split increased to 2 itime 171578 + itsplit 1 +Momenta zeroed out, time 34399.80 + acceleration/energy drift too large 6.94247467169918 + 20.8693456517213 split increased to 2 itime 172039 + itsplit 1 + acceleration/energy drift too large 4.98391454657265 + 19.2991035865439 split increased to 2 itime 172241 + itsplit 1 + acceleration/energy drift too large 8.28944301167496 + 19.4829549927555 split increased to 2 itime 172371 + itsplit 1 + acceleration/energy drift too large 4.70382294010499 + 14.6314786626484 split increased to 2 itime 172557 + itsplit 1 +Momenta zeroed out, time 34599.80 +Momenta zeroed out, time 34799.80 + acceleration/energy drift too large 10.6381681746897 + 43.6329313839326 split increased to 2 itime 174486 + itsplit 1 +Momenta zeroed out, time 34999.80 + acceleration/energy drift too large 4.16158631204464 + 24.0019464415609 split increased to 2 itime 175159 + itsplit 1 + acceleration/energy drift too large 13.1587351096875 + 79.1257688967183 split increased to 2 itime 175634 + itsplit 1 + acceleration/energy drift too large 3.11220761045152 + 18.2136633827942 split increased to 4 itime 175634 + itsplit 2 +Momenta zeroed out, time 35199.80 + acceleration/energy drift too large 5.93380911313202 + 30.0641443059492 split increased to 2 itime 176229 + itsplit 1 +Momenta zeroed out, time 35399.80 + acceleration/energy drift too large 7.19123129388440 + 31.7067710573024 split increased to 2 itime 177279 + itsplit 1 + acceleration/energy drift too large 2.23476120658936 + 14.0848207619895 split increased to 2 itime 177912 + itsplit 1 +Momenta zeroed out, time 35599.80 +Momenta zeroed out, time 35799.80 + acceleration/energy drift too large 6.13544235496787 + 17.6330889046339 split increased to 2 itime 179172 + itsplit 1 + acceleration/energy drift too large 1.96592521209431 + 11.2351577732573 split increased to 2 itime 179173 + itsplit 1 + acceleration/energy drift too large 9.03481915411090 + 27.6667494392130 split increased to 2 itime 179496 + itsplit 1 + acceleration/energy drift too large 3.52971769006452 + 23.2411371348733 split increased to 4 itime 179496 + itsplit 1 + acceleration/energy drift too large 13.9773966645487 + 88.5265949058009 split increased to 2 itime 179668 + itsplit 1 +Velocities reset to random values, time 35999.80 +Momenta zeroed out, time 35999.80 +Momenta zeroed out, time 36199.80 + acceleration/energy drift too large 8.47121040992703 + 33.7874460165843 split increased to 2 itime 181520 + itsplit 1 +Momenta zeroed out, time 36399.80 + acceleration/energy drift too large 10.9287963492629 + 32.6647495317634 split increased to 2 itime 182501 + itsplit 1 +Momenta zeroed out, time 36599.80 + acceleration/energy drift too large 5.53997680549864 + 25.5723437135700 split increased to 2 itime 183062 + itsplit 1 + acceleration/energy drift too large 3.06412400795800 + 16.7963602684657 split increased to 2 itime 183063 + itsplit 1 + acceleration/energy drift too large 6.14566813397186 + 18.3263543484045 split increased to 2 itime 183952 + itsplit 1 +Momenta zeroed out, time 36799.80 + acceleration/energy drift too large 13.4901288929249 + 69.7413548348053 split increased to 2 itime 184515 + itsplit 1 + acceleration/energy drift too large 3.12294445114595 + 14.9816530668945 split increased to 4 itime 184515 + itsplit 2 +Momenta zeroed out, time 36999.80 +Momenta zeroed out, time 37199.80 +Momenta zeroed out, time 37399.80 +Momenta zeroed out, time 37599.80 +Momenta zeroed out, time 37799.80 +Velocities reset to random values, time 37999.80 +Momenta zeroed out, time 37999.80 + acceleration/energy drift too large 3.26409660137269 + 12.5569080973976 split increased to 2 itime 190161 + itsplit 1 + acceleration/energy drift too large 4.67919315651668 + 10.8090341577192 split increased to 2 itime 190725 + itsplit 1 +Momenta zeroed out, time 38199.80 + acceleration/energy drift too large 2.59921199040908 + 12.7131478089871 split increased to 2 itime 191003 + itsplit 1 +Momenta zeroed out, time 38399.80 + acceleration/energy drift too large 6.38383933284636 + 19.2516889577003 split increased to 2 itime 192260 + itsplit 1 + acceleration/energy drift too large 2.18342478116105 + 11.2963528601776 split increased to 2 itime 192591 + itsplit 1 + acceleration/energy drift too large 3.75579374144555 + 11.7165991695191 split increased to 2 itime 192669 + itsplit 1 +Momenta zeroed out, time 38599.80 +Momenta zeroed out, time 38799.80 +Momenta zeroed out, time 38999.80 + acceleration/energy drift too large 7.13961251391431 + 30.2361219192658 split increased to 2 itime 195229 + itsplit 1 + acceleration/energy drift too large 7.27023954816997 + 53.3277490578744 split increased to 2 itime 195560 + itsplit 1 + acceleration/energy drift too large 6.47388428581257 + 45.1894962795359 split increased to 2 itime 195771 + itsplit 1 +Momenta zeroed out, time 39199.80 + acceleration/energy drift too large 4.17194268883034 + 16.3372531670221 split increased to 2 itime 196332 + itsplit 1 +Momenta zeroed out, time 39399.80 + acceleration/energy drift too large 8.18744462145917 + 54.7931667958821 split increased to 2 itime 197481 + itsplit 1 +Momenta zeroed out, time 39599.80 + acceleration/energy drift too large 3.00265576753007 + 10.2037019895346 split increased to 2 itime 198920 + itsplit 1 +Momenta zeroed out, time 39799.80 +Velocities reset to random values, time 39999.80 +Momenta zeroed out, time 39999.80 + acceleration/energy drift too large 3.63551699217190 + 19.5529436648636 split increased to 2 itime 200502 + itsplit 1 +Momenta zeroed out, time 40199.80 + acceleration/energy drift too large 2.66405580180494 + 12.0440722227718 split increased to 2 itime 201626 + itsplit 1 + acceleration/energy drift too large 9.38713037199493 + 45.0758352392611 split increased to 2 itime 201647 + itsplit 1 +Momenta zeroed out, time 40399.80 + acceleration/energy drift too large 10.3791868316140 + 55.6398786177261 split increased to 2 itime 202323 + itsplit 1 + acceleration/energy drift too large 3.84302689691691 + 10.1531538317662 split increased to 2 itime 202339 + itsplit 1 + acceleration/energy drift too large 6.01244552254458 + 38.6250303024172 split increased to 2 itime 202361 + itsplit 1 + acceleration/energy drift too large 4.76692741066418 + 33.9810780986416 split increased to 2 itime 202574 + itsplit 1 + acceleration/energy drift too large 2.34214797122962 + 14.7130988911141 split increased to 2 itime 202580 + itsplit 1 +Momenta zeroed out, time 40599.80 + acceleration/energy drift too large 4.15007754871317 + 17.1411432313875 split increased to 2 itime 203761 + itsplit 1 + acceleration/energy drift too large 5.41743759461349 + 28.4303467544595 split increased to 2 itime 203820 + itsplit 1 +Momenta zeroed out, time 40799.80 + acceleration/energy drift too large 4.36231443882741 + 16.4830299899888 split increased to 2 itime 204247 + itsplit 1 + acceleration/energy drift too large 4.16824922794672 + 11.3283004168318 split increased to 2 itime 204282 + itsplit 1 +Momenta zeroed out, time 40999.80 + acceleration/energy drift too large 4.42636776307874 + 14.4928653848045 split increased to 2 itime 205576 + itsplit 1 + acceleration/energy drift too large 8.92012588904150 + 39.6619669673581 split increased to 2 itime 205858 + itsplit 1 +Momenta zeroed out, time 41199.80 +Momenta zeroed out, time 41399.80 +Momenta zeroed out, time 41599.80 + acceleration/energy drift too large 2.19105656036129 + 12.2135837307793 split increased to 2 itime 208547 + itsplit 1 +Momenta zeroed out, time 41799.80 + acceleration/energy drift too large 5.69318067305240 + 14.6637761098464 split increased to 2 itime 209055 + itsplit 1 +Velocities reset to random values, time 41999.80 +Momenta zeroed out, time 41999.80 + acceleration/energy drift too large 6.92167246474878 + 33.7009962607924 split increased to 2 itime 210070 + itsplit 1 + acceleration/energy drift too large 2.25214381748567 + 11.8402304407056 split increased to 2 itime 210920 + itsplit 1 +Momenta zeroed out, time 42199.80 + acceleration/energy drift too large 15.4064880639904 + 116.242335751535 split increased to 2 itime 211132 + itsplit 1 + acceleration/energy drift too large 9.94770492331418 + 43.4459685673310 split increased to 2 itime 211487 + itsplit 1 + acceleration/energy drift too large 4.00727726385238 + 20.1552667734028 split increased to 2 itime 211932 + itsplit 1 +Momenta zeroed out, time 42399.80 +Momenta zeroed out, time 42599.80 + acceleration/energy drift too large 3.89769986155545 + 17.3469404460627 split increased to 2 itime 213703 + itsplit 1 + acceleration/energy drift too large 4.41546804478418 + 12.4508782381648 split increased to 2 itime 213827 + itsplit 1 +Momenta zeroed out, time 42799.80 +Momenta zeroed out, time 42999.80 +Momenta zeroed out, time 43199.80 + acceleration/energy drift too large 5.76633647172807 + 14.7713412095698 split increased to 2 itime 216880 + itsplit 1 +Momenta zeroed out, time 43399.80 + acceleration/energy drift too large 5.81733290273377 + 15.9230881785406 split increased to 2 itime 217267 + itsplit 1 +Momenta zeroed out, time 43599.80 + acceleration/energy drift too large 12.3686457503795 + 69.5966268659435 split increased to 2 itime 218701 + itsplit 1 +Momenta zeroed out, time 43799.80 + acceleration/energy drift too large 5.29967297075801 + 17.4787384384896 split increased to 2 itime 219509 + itsplit 1 +Velocities reset to random values, time 43999.80 +Momenta zeroed out, time 43999.80 + acceleration/energy drift too large 2.36876232305070 + 14.0570309499716 split increased to 2 itime 220693 + itsplit 1 +Momenta zeroed out, time 44199.80 +Momenta zeroed out, time 44399.80 + acceleration/energy drift too large 4.96039371270733 + 23.1657633710250 split increased to 2 itime 222594 + itsplit 1 +Momenta zeroed out, time 44599.80 + acceleration/energy drift too large 9.34235363214840 + 27.9843530914890 split increased to 2 itime 223209 + itsplit 1 +Momenta zeroed out, time 44799.80 + acceleration/energy drift too large 11.5007800769588 + 42.7265951845399 split increased to 2 itime 224534 + itsplit 1 +Momenta zeroed out, time 44999.80 + acceleration/energy drift too large 4.09909806264711 + 19.7047036037650 split increased to 2 itime 225070 + itsplit 1 + acceleration/energy drift too large 5.23565535878851 + 29.2211808749745 split increased to 2 itime 225327 + itsplit 1 +Momenta zeroed out, time 45199.80 + acceleration/energy drift too large 4.28804097643868 + 14.2018974219050 split increased to 2 itime 226037 + itsplit 1 + acceleration/energy drift too large 3.82997143396628 + 12.0842232593603 split increased to 2 itime 226377 + itsplit 1 +Momenta zeroed out, time 45399.80 + acceleration/energy drift too large 7.40915661303582 + 19.5288682044466 split increased to 2 itime 227540 + itsplit 1 +Momenta zeroed out, time 45599.80 +Momenta zeroed out, time 45799.80 + acceleration/energy drift too large 3.95087033487040 + 10.1555966622124 split increased to 2 itime 229520 + itsplit 1 + acceleration/energy drift too large 4.06943554829563 + 13.8201154498586 split increased to 2 itime 229681 + itsplit 1 + acceleration/energy drift too large 6.49924623448010 + 29.1074345357983 split increased to 2 itime 229859 + itsplit 1 +Velocities reset to random values, time 45999.80 +Momenta zeroed out, time 45999.80 + acceleration/energy drift too large 3.55835583174003 + 13.7901265406628 split increased to 2 itime 230286 + itsplit 1 +Momenta zeroed out, time 46199.80 + acceleration/energy drift too large 2.82214577349842 + 20.2370571082775 split increased to 2 itime 231521 + itsplit 1 +Momenta zeroed out, time 46399.80 + acceleration/energy drift too large 4.67901781888027 + 10.8587093574812 split increased to 2 itime 232604 + itsplit 1 +Momenta zeroed out, time 46599.80 + acceleration/energy drift too large 2.44861661163914 + 13.5032238089293 split increased to 2 itime 233119 + itsplit 1 + acceleration/energy drift too large 5.14094940346062 + 14.8328139667638 split increased to 2 itime 233787 + itsplit 1 +Momenta zeroed out, time 46799.80 +Momenta zeroed out, time 46999.80 + acceleration/energy drift too large 5.30776534531832 + 14.7091893961298 split increased to 2 itime 235581 + itsplit 1 +Momenta zeroed out, time 47199.80 +Momenta zeroed out, time 47399.80 + acceleration/energy drift too large 1.94261001298698 + 10.4403352708675 split increased to 2 itime 237692 + itsplit 1 +Momenta zeroed out, time 47599.80 + acceleration/energy drift too large 2.39085116821154 + 16.0692951428006 split increased to 2 itime 238592 + itsplit 1 +Momenta zeroed out, time 47799.80 + acceleration/energy drift too large 5.15117267175637 + 17.8174260921233 split increased to 2 itime 239069 + itsplit 1 + acceleration/energy drift too large 1.80771090998202 + 10.9169340508257 split increased to 2 itime 239411 + itsplit 1 +Velocities reset to random values, time 47999.80 +Momenta zeroed out, time 47999.80 +Momenta zeroed out, time 48199.80 + acceleration/energy drift too large 5.95965315361096 + 12.6361775315608 split increased to 2 itime 241431 + itsplit 1 +Momenta zeroed out, time 48399.80 + acceleration/energy drift too large 2.63764629756662 + 12.8676355101995 split increased to 2 itime 242681 + itsplit 1 +Momenta zeroed out, time 48599.80 + acceleration/energy drift too large 5.23005027840175 + 11.5980404311760 split increased to 2 itime 243987 + itsplit 1 +Momenta zeroed out, time 48799.80 +Momenta zeroed out, time 48999.80 + acceleration/energy drift too large 4.50343331510752 + 10.6830116522490 split increased to 2 itime 245018 + itsplit 1 + acceleration/energy drift too large 3.02200064338287 + 10.7724609854837 split increased to 2 itime 245434 + itsplit 1 + acceleration/energy drift too large 7.43367608640420 + 19.8701974120976 split increased to 2 itime 245750 + itsplit 1 + acceleration/energy drift too large 2.37997475223723 + 10.7684568719841 split increased to 2 itime 245804 + itsplit 1 +Momenta zeroed out, time 49199.80 +Momenta zeroed out, time 49399.80 +Momenta zeroed out, time 49599.80 + acceleration/energy drift too large 4.79728730516091 + 16.3376989592632 split increased to 2 itime 248622 + itsplit 1 + acceleration/energy drift too large 4.69666165357769 + 23.3257162189919 split increased to 2 itime 248624 + itsplit 1 +Momenta zeroed out, time 49799.80 + acceleration/energy drift too large 4.42129940197691 + 11.8924734598269 split increased to 2 itime 249609 + itsplit 1 +Velocities reset to random values, time 49999.80 +Momenta zeroed out, time 49999.80 + acceleration/energy drift too large 4.45057758209275 + 10.4518018765066 split increased to 2 itime 250295 + itsplit 1 + acceleration/energy drift too large 2.47771935177670 + 14.0483487702360 split increased to 2 itime 250296 + itsplit 1 +Momenta zeroed out, time 50199.80 + acceleration/energy drift too large 3.29727225615337 + 13.2313930218604 split increased to 2 itime 251919 + itsplit 1 +Momenta zeroed out, time 50399.80 + acceleration/energy drift too large 8.36087525243994 + 22.2737122073018 split increased to 2 itime 252615 + itsplit 1 +Momenta zeroed out, time 50599.80 +Momenta zeroed out, time 50799.80 + acceleration/energy drift too large 4.81958232865182 + 21.1710019929420 split increased to 2 itime 254145 + itsplit 1 +Momenta zeroed out, time 50999.80 +Momenta zeroed out, time 51199.80 + acceleration/energy drift too large 4.72177859896941 + 14.4082834759691 split increased to 2 itime 256112 + itsplit 1 +Momenta zeroed out, time 51399.80 +Momenta zeroed out, time 51599.80 +Momenta zeroed out, time 51799.80 + acceleration/energy drift too large 4.69475806024663 + 25.3939064876612 split increased to 2 itime 259830 + itsplit 1 + acceleration/energy drift too large 5.70862409787677 + 19.4286056027733 split increased to 2 itime 259934 + itsplit 1 +Velocities reset to random values, time 51999.80 +Momenta zeroed out, time 51999.80 + acceleration/energy drift too large 5.56029803302229 + 11.3377197062701 split increased to 2 itime 260446 + itsplit 1 + acceleration/energy drift too large 16.9960476401683 + 114.933366953507 split increased to 2 itime 260897 + itsplit 1 +Momenta zeroed out, time 52199.80 +Momenta zeroed out, time 52399.80 +Momenta zeroed out, time 52599.80 + acceleration/energy drift too large 5.48468618348906 + 22.9570202137832 split increased to 2 itime 263158 + itsplit 1 + acceleration/energy drift too large 4.86959999164188 + 12.3406582068463 split increased to 2 itime 263719 + itsplit 1 +Momenta zeroed out, time 52799.80 + acceleration/energy drift too large 3.48304633288949 + 13.0733250277576 split increased to 2 itime 264223 + itsplit 1 + acceleration/energy drift too large 6.23339012987312 + 13.2864623590252 split increased to 2 itime 264413 + itsplit 1 + acceleration/energy drift too large 6.20029536569353 + 20.7039301699751 split increased to 2 itime 264843 + itsplit 1 +Momenta zeroed out, time 52999.80 +Momenta zeroed out, time 53199.80 + acceleration/energy drift too large 6.71072546344945 + 43.3812303327402 split increased to 2 itime 266529 + itsplit 1 +Momenta zeroed out, time 53399.80 + acceleration/energy drift too large 8.95485359764188 + 49.8285722147062 split increased to 2 itime 267506 + itsplit 1 +Momenta zeroed out, time 53599.80 + acceleration/energy drift too large 4.27318109117370 + 14.6507861131988 split increased to 2 itime 268039 + itsplit 1 + acceleration/energy drift too large 5.02048528078202 + 14.9631037281731 split increased to 2 itime 268332 + itsplit 1 +Momenta zeroed out, time 53799.80 + acceleration/energy drift too large 5.08160674041297 + 30.2842532389564 split increased to 2 itime 269401 + itsplit 1 + acceleration/energy drift too large 4.58792453840004 + 16.9404424889317 split increased to 2 itime 269484 + itsplit 1 + acceleration/energy drift too large 4.31988041539613 + 16.5431150328397 split increased to 2 itime 269754 + itsplit 1 +Velocities reset to random values, time 53999.80 +Momenta zeroed out, time 53999.80 + acceleration/energy drift too large 4.37892414160880 + 23.9969335257089 split increased to 2 itime 270713 + itsplit 1 +Momenta zeroed out, time 54199.80 +Momenta zeroed out, time 54399.80 + acceleration/energy drift too large 3.95328299669409 + 20.7332550631291 split increased to 2 itime 272286 + itsplit 1 + acceleration/energy drift too large 3.40682210586139 + 13.9114761597655 split increased to 2 itime 272713 + itsplit 1 +Momenta zeroed out, time 54599.80 + acceleration/energy drift too large 2.18976775498503 + 11.0035991468018 split increased to 2 itime 273310 + itsplit 1 + acceleration/energy drift too large 4.93914575563621 + 21.2509646637768 split increased to 2 itime 273888 + itsplit 1 +Momenta zeroed out, time 54799.80 + acceleration/energy drift too large 3.92202061040431 + 13.6634040351700 split increased to 2 itime 274002 + itsplit 1 + acceleration/energy drift too large 6.05056222097383 + 13.5632352562102 split increased to 2 itime 274302 + itsplit 1 + acceleration/energy drift too large 3.27599248209387 + 10.4232986388296 split increased to 2 itime 274456 + itsplit 1 +Momenta zeroed out, time 54999.80 +Momenta zeroed out, time 55199.80 +Momenta zeroed out, time 55399.80 + acceleration/energy drift too large 3.07171140890404 + 13.0003998581228 split increased to 2 itime 277085 + itsplit 1 + acceleration/energy drift too large 3.70794003655624 + 20.1221106777395 split increased to 2 itime 277131 + itsplit 1 + acceleration/energy drift too large 5.27201480531077 + 11.4917769670426 split increased to 2 itime 277907 + itsplit 1 +Momenta zeroed out, time 55599.80 + acceleration/energy drift too large 10.4286537550106 + 47.2331932705407 split increased to 2 itime 278156 + itsplit 1 + acceleration/energy drift too large 4.03574915682293 + 19.0403165814554 split increased to 2 itime 278624 + itsplit 1 +Momenta zeroed out, time 55799.80 + acceleration/energy drift too large 5.58910199107900 + 12.1795783530396 split increased to 2 itime 279447 + itsplit 1 +Velocities reset to random values, time 55999.80 +Momenta zeroed out, time 55999.80 +Momenta zeroed out, time 56199.80 +Momenta zeroed out, time 56399.80 + acceleration/energy drift too large 3.99234887831274 + 22.9556954525094 split increased to 2 itime 282874 + itsplit 1 +Momenta zeroed out, time 56599.80 + acceleration/energy drift too large 2.53329355526272 + 10.8919812583115 split increased to 2 itime 283945 + itsplit 1 +Momenta zeroed out, time 56799.80 +Momenta zeroed out, time 56999.80 +Momenta zeroed out, time 57199.80 +Momenta zeroed out, time 57399.80 + acceleration/energy drift too large 6.04790320703299 + 17.7450337652895 split increased to 2 itime 287168 + itsplit 1 + acceleration/energy drift too large 8.21583504402944 + 11.2158870162621 split increased to 2 itime 287799 + itsplit 1 + acceleration/energy drift too large 6.95475570672912 + 16.5832293140473 split increased to 2 itime 287980 + itsplit 1 +Momenta zeroed out, time 57599.80 + acceleration/energy drift too large 5.45264902022087 + 15.6767432182880 split increased to 2 itime 288380 + itsplit 1 +Momenta zeroed out, time 57799.80 +Velocities reset to random values, time 57999.80 +Momenta zeroed out, time 57999.80 + acceleration/energy drift too large 4.06311615694393 + 12.0753183334975 split increased to 2 itime 290782 + itsplit 1 + acceleration/energy drift too large 7.04010236189498 + 26.7241520021136 split increased to 2 itime 290862 + itsplit 1 + acceleration/energy drift too large 7.81980562485181 + 27.8802491046994 split increased to 2 itime 290918 + itsplit 1 +Momenta zeroed out, time 58199.80 + acceleration/energy drift too large 4.42766082545014 + 10.9815816105257 split increased to 2 itime 291401 + itsplit 1 + acceleration/energy drift too large 5.70363941262605 + 15.9876757314365 split increased to 2 itime 291875 + itsplit 1 + acceleration/energy drift too large 0.108974267497554 + 17.4586331528261 split increased to 2 itime 291876 + itsplit 1 +Momenta zeroed out, time 58399.80 + acceleration/energy drift too large 7.33328777809986 + 38.9137792434370 split increased to 2 itime 292050 + itsplit 1 + acceleration/energy drift too large 9.60708452401662 + 41.9407108469811 split increased to 2 itime 292296 + itsplit 1 + acceleration/energy drift too large 6.44504217993973 + 15.6856842986898 split increased to 2 itime 292297 + itsplit 1 +Momenta zeroed out, time 58599.80 + acceleration/energy drift too large 6.97048900127789 + 31.1546388594484 split increased to 2 itime 293265 + itsplit 1 +Momenta zeroed out, time 58799.80 + acceleration/energy drift too large 5.78982775227969 + 15.1311218037202 split increased to 2 itime 294480 + itsplit 1 + acceleration/energy drift too large 5.15528013446431 + 15.4005126189143 split increased to 2 itime 294814 + itsplit 1 +Momenta zeroed out, time 58999.80 + acceleration/energy drift too large 6.22689114788389 + 27.8144916869624 split increased to 2 itime 295178 + itsplit 1 + acceleration/energy drift too large 2.35911769644584 + 11.7773757375750 split increased to 2 itime 295710 + itsplit 1 + acceleration/energy drift too large 2.39475444039073 + 13.2397432046743 split increased to 2 itime 295766 + itsplit 1 + acceleration/energy drift too large 3.04850229496520 + 11.8029641435414 split increased to 2 itime 295772 + itsplit 1 +Momenta zeroed out, time 59199.80 + acceleration/energy drift too large 5.74818587551067 + 11.0142375451572 split increased to 2 itime 296601 + itsplit 1 + acceleration/energy drift too large 4.25771181871670 + 26.0483652588236 split increased to 2 itime 296795 + itsplit 1 + acceleration/energy drift too large 4.23962847657839 + 17.9193439421728 split increased to 2 itime 296889 + itsplit 1 +Momenta zeroed out, time 59399.80 + acceleration/energy drift too large 3.73921625967210 + 20.3160747530120 split increased to 2 itime 297428 + itsplit 1 + acceleration/energy drift too large 6.86759259243979 + 35.8668334319587 split increased to 2 itime 297686 + itsplit 1 +Momenta zeroed out, time 59599.80 + acceleration/energy drift too large 4.74944189240392 + 15.4388547182091 split increased to 2 itime 298081 + itsplit 1 +Momenta zeroed out, time 59799.80 + acceleration/energy drift too large 4.67873468031550 + 21.9521488800805 split increased to 2 itime 299206 + itsplit 1 + acceleration/energy drift too large 3.19866361168418 + 12.0497033779682 split increased to 2 itime 299207 + itsplit 1 +Velocities reset to random values, time 59999.80 +Momenta zeroed out, time 59999.80 +Momenta zeroed out, time 60199.80 + acceleration/energy drift too large 6.40169458970072 + 13.9088901230059 split increased to 2 itime 301576 + itsplit 1 +Momenta zeroed out, time 60399.80 + acceleration/energy drift too large 2.69412993269040 + 16.7316015739551 split increased to 2 itime 302084 + itsplit 1 + acceleration/energy drift too large 4.10473161898398 + 29.7842363175727 split increased to 2 itime 302247 + itsplit 1 +Momenta zeroed out, time 60599.80 +Momenta zeroed out, time 60799.80 + acceleration/energy drift too large 5.64096148216207 + 16.0115713600624 split increased to 2 itime 304070 + itsplit 1 + acceleration/energy drift too large 4.95331765158553 + 29.3676876290293 split increased to 2 itime 304078 + itsplit 1 + acceleration/energy drift too large 4.58707041667044 + 24.0614246212632 split increased to 2 itime 304518 + itsplit 1 + acceleration/energy drift too large 7.54968720864251 + 32.4847672438766 split increased to 2 itime 304719 + itsplit 1 + acceleration/energy drift too large 3.00126291815239 + 12.0419874048122 split increased to 2 itime 304720 + itsplit 1 +Momenta zeroed out, time 60999.80 + acceleration/energy drift too large 3.90697046399001 + 10.5120702202583 split increased to 2 itime 305292 + itsplit 1 + acceleration/energy drift too large 8.27422013214864 + 34.3571076458513 split increased to 2 itime 305380 + itsplit 1 + acceleration/energy drift too large 4.84049075358344 + 21.2960825380462 split increased to 2 itime 305429 + itsplit 1 + acceleration/energy drift too large 15.7632088328957 + 91.9436425868864 split increased to 2 itime 305462 + itsplit 1 + acceleration/energy drift too large 2.78246142091492 + 16.1573314312280 split increased to 4 itime 305462 + itsplit 1 + acceleration/energy drift too large 7.23514745092071 + 17.6657861330516 split increased to 2 itime 305730 + itsplit 1 + acceleration/energy drift too large 3.77408466282135 + 15.9980446869763 split increased to 2 itime 305740 + itsplit 1 +Momenta zeroed out, time 61199.80 + acceleration/energy drift too large 5.78451577704177 + 32.3318593698824 split increased to 2 itime 306481 + itsplit 1 +Momenta zeroed out, time 61399.80 + acceleration/energy drift too large 6.01398977538545 + 22.9790489290731 split increased to 2 itime 307268 + itsplit 1 + acceleration/energy drift too large 3.20137808505711 + 10.2107824251817 split increased to 2 itime 307709 + itsplit 1 +Momenta zeroed out, time 61599.80 + acceleration/energy drift too large 5.23279759660275 + 23.1318747520608 split increased to 2 itime 308273 + itsplit 1 + acceleration/energy drift too large 3.58652026131906 + 13.4650665646909 split increased to 2 itime 308803 + itsplit 1 +Momenta zeroed out, time 61799.80 + acceleration/energy drift too large 4.88369195040549 + 11.4726703130476 split increased to 2 itime 309090 + itsplit 1 + acceleration/energy drift too large 7.84515905515908 + 34.7904205939401 split increased to 2 itime 309788 + itsplit 1 +Velocities reset to random values, time 61999.80 +Momenta zeroed out, time 61999.80 + acceleration/energy drift too large 10.2028218353670 + 37.5986369272705 split increased to 2 itime 310199 + itsplit 1 + acceleration/energy drift too large 4.25915008809759 + 11.6729199978077 split increased to 2 itime 310371 + itsplit 1 + acceleration/energy drift too large 5.02916884388824 + 13.9107017565780 split increased to 2 itime 310460 + itsplit 1 + acceleration/energy drift too large 4.77966978031928 + 12.6578710010893 split increased to 2 itime 310892 + itsplit 1 + acceleration/energy drift too large 2.49710299872614 + 15.2103966988897 split increased to 2 itime 310899 + itsplit 1 + acceleration/energy drift too large 8.66566761974834 + 28.1868229578597 split increased to 2 itime 310901 + itsplit 1 +Momenta zeroed out, time 62199.80 + acceleration/energy drift too large 2.41811796270717 + 14.4026282607118 split increased to 2 itime 311048 + itsplit 1 + acceleration/energy drift too large 5.38019066338884 + 14.2120580530385 split increased to 2 itime 311400 + itsplit 1 +Momenta zeroed out, time 62399.80 + acceleration/energy drift too large 3.76879907544113 + 11.1045766592963 split increased to 2 itime 312101 + itsplit 1 +Momenta zeroed out, time 62599.80 + acceleration/energy drift too large 7.08565272000673 + 22.7933270367052 split increased to 2 itime 313161 + itsplit 1 + acceleration/energy drift too large 6.24159498636537 + 15.1260326275984 split increased to 2 itime 313197 + itsplit 1 + acceleration/energy drift too large 2.46190425590287 + 10.2578221212225 split increased to 2 itime 313809 + itsplit 1 + acceleration/energy drift too large 4.59629088313489 + 17.2539192123299 split increased to 2 itime 313900 + itsplit 1 +Momenta zeroed out, time 62799.80 + acceleration/energy drift too large 10.7259828631435 + 40.5428011406076 split increased to 2 itime 314394 + itsplit 1 +Momenta zeroed out, time 62999.80 + acceleration/energy drift too large 5.11379955785549 + 10.2562291213941 split increased to 2 itime 315041 + itsplit 1 +Momenta zeroed out, time 63199.80 + acceleration/energy drift too large 2.44841601335566 + 10.6305457856684 split increased to 2 itime 316552 + itsplit 1 + acceleration/energy drift too large 4.52472225061538 + 15.6670497567251 split increased to 2 itime 316781 + itsplit 1 +Momenta zeroed out, time 63399.80 + acceleration/energy drift too large 4.56054188943128 + 13.0416888065698 split increased to 2 itime 317166 + itsplit 1 + acceleration/energy drift too large 3.16021227001735 + 13.3035436028246 split increased to 2 itime 317667 + itsplit 1 +Momenta zeroed out, time 63599.80 + acceleration/energy drift too large 5.79049182715591 + 20.4768114241091 split increased to 2 itime 318435 + itsplit 1 +Momenta zeroed out, time 63799.80 + acceleration/energy drift too large 5.97080445102018 + 20.0765888953773 split increased to 2 itime 319752 + itsplit 1 +Velocities reset to random values, time 63999.80 +Momenta zeroed out, time 63999.80 + acceleration/energy drift too large 11.2335694149311 + 65.3093533541413 split increased to 2 itime 320080 + itsplit 1 + acceleration/energy drift too large 6.02484106257122 + 18.5669149168957 split increased to 2 itime 320912 + itsplit 1 +Momenta zeroed out, time 64199.80 + acceleration/energy drift too large 5.43562152805852 + 33.6195528693587 split increased to 2 itime 321577 + itsplit 1 + acceleration/energy drift too large 2.17223307184074 + 12.6996351370023 split increased to 2 itime 321779 + itsplit 1 +Momenta zeroed out, time 64399.80 +Momenta zeroed out, time 64599.80 + acceleration/energy drift too large 13.2458494602755 + 75.8925758684656 split increased to 2 itime 323216 + itsplit 1 +Momenta zeroed out, time 64799.80 +Momenta zeroed out, time 64999.80 + acceleration/energy drift too large 6.01208698189772 + 24.0182718362566 split increased to 2 itime 325700 + itsplit 1 +Momenta zeroed out, time 65199.80 + acceleration/energy drift too large 5.98849648982468 + 31.0569826882065 split increased to 2 itime 326447 + itsplit 1 + acceleration/energy drift too large 5.16147242899157 + 21.3663604280777 split increased to 2 itime 326816 + itsplit 1 +Momenta zeroed out, time 65399.80 + acceleration/energy drift too large 7.10299686233421 + 19.6577057925377 split increased to 2 itime 327787 + itsplit 1 +Momenta zeroed out, time 65599.80 + acceleration/energy drift too large 6.15927275231458 + 19.0141048906183 split increased to 2 itime 328003 + itsplit 1 + acceleration/energy drift too large 4.38703817340080 + 15.2583657166052 split increased to 2 itime 328147 + itsplit 1 + acceleration/energy drift too large 6.27167601188276 + 15.2807647205164 split increased to 2 itime 328405 + itsplit 1 + acceleration/energy drift too large 1.64300375191296 + 11.5193567423486 split increased to 2 itime 328406 + itsplit 1 + acceleration/energy drift too large 4.19735115164510 + 16.4802407517064 split increased to 2 itime 328706 + itsplit 1 +Momenta zeroed out, time 65799.80 +Velocities reset to random values, time 65999.80 +Momenta zeroed out, time 65999.80 + acceleration/energy drift too large 7.81963911291966 + 22.9996536631543 split increased to 2 itime 330076 + itsplit 1 + acceleration/energy drift too large 5.94483684597659 + 14.4622407581434 split increased to 2 itime 330168 + itsplit 1 + acceleration/energy drift too large 3.09712369328758 + 11.1363358384035 split increased to 2 itime 330195 + itsplit 1 + acceleration/energy drift too large 7.01803045343415 + 32.3859592608488 split increased to 2 itime 330530 + itsplit 1 +Momenta zeroed out, time 66199.80 + acceleration/energy drift too large 4.84917397393296 + 14.9477196865083 split increased to 2 itime 331031 + itsplit 1 +Momenta zeroed out, time 66399.80 + acceleration/energy drift too large 2.42410447009236 + 15.9809361461621 split increased to 2 itime 332550 + itsplit 1 + acceleration/energy drift too large 10.7843915967493 + 17.6988950185344 split increased to 2 itime 332551 + itsplit 1 + acceleration/energy drift too large 11.4026496691212 + 49.8781844457578 split increased to 2 itime 332576 + itsplit 1 + acceleration/energy drift too large 9.87331384598726 + 29.4918762128428 split increased to 2 itime 332701 + itsplit 1 + acceleration/energy drift too large 13.5743288503026 + 105.477038011939 split increased to 2 itime 332704 + itsplit 1 + acceleration/energy drift too large 12.0057654991951 + 47.9277301208693 split increased to 2 itime 332822 + itsplit 1 +Momenta zeroed out, time 66599.80 + acceleration/energy drift too large 9.12375747702328 + 44.1469633762037 split increased to 2 itime 333453 + itsplit 1 + acceleration/energy drift too large 3.36768598434017 + 12.6341057333601 split increased to 2 itime 333510 + itsplit 1 + acceleration/energy drift too large 4.71589938401626 + 13.1367133322342 split increased to 2 itime 333612 + itsplit 1 + acceleration/energy drift too large 3.67486136970752 + 13.5097390840498 split increased to 2 itime 333696 + itsplit 1 +Momenta zeroed out, time 66799.80 + acceleration/energy drift too large 5.46954114713983 + 21.1739318971127 split increased to 2 itime 334826 + itsplit 1 +Momenta zeroed out, time 66999.80 + acceleration/energy drift too large 13.0592613961731 + 57.1799431345609 split increased to 2 itime 335163 + itsplit 1 +Momenta zeroed out, time 67199.80 + acceleration/energy drift too large 8.17742693850668 + 18.1313339153655 split increased to 2 itime 336092 + itsplit 1 + acceleration/energy drift too large 7.42970982810218 + 30.7687576010854 split increased to 2 itime 336260 + itsplit 1 + acceleration/energy drift too large 5.07623947090540 + 11.0896711347602 split increased to 2 itime 336367 + itsplit 1 + acceleration/energy drift too large 12.0379874440632 + 57.9333153554645 split increased to 2 itime 336828 + itsplit 1 + acceleration/energy drift too large 2.63356012666962 + 11.4438198873833 split increased to 4 itime 336828 + itsplit 1 +Momenta zeroed out, time 67399.80 +Momenta zeroed out, time 67599.80 + acceleration/energy drift too large 4.75754594689664 + 22.7093830969287 split increased to 2 itime 338796 + itsplit 1 +Momenta zeroed out, time 67799.80 + acceleration/energy drift too large 2.46071736002045 + 13.4100430565714 split increased to 2 itime 339588 + itsplit 1 +Velocities reset to random values, time 67999.80 +Momenta zeroed out, time 67999.80 +Momenta zeroed out, time 68199.80 + acceleration/energy drift too large 6.03591261922643 + 43.1513404757101 split increased to 2 itime 341253 + itsplit 1 + acceleration/energy drift too large 10.9905312563239 + 50.9617999346069 split increased to 2 itime 341284 + itsplit 1 + acceleration/energy drift too large 3.40584175405690 + 10.0452216912821 split increased to 2 itime 341447 + itsplit 1 + acceleration/energy drift too large 1.97626044485342 + 20.8486322286507 split increased to 4 itime 341447 + itsplit 1 + acceleration/energy drift too large 6.97402017720423 + 20.7585010750780 split increased to 2 itime 341802 + itsplit 1 +Momenta zeroed out, time 68399.80 + acceleration/energy drift too large 4.38173160754573 + 12.8479264543747 split increased to 2 itime 342008 + itsplit 1 + acceleration/energy drift too large 6.84282549819338 + 12.8668430152464 split increased to 2 itime 342753 + itsplit 1 + acceleration/energy drift too large 5.59709625203719 + 12.7784328797357 split increased to 2 itime 342842 + itsplit 1 + acceleration/energy drift too large 3.38293261870079 + 10.7645138806708 split increased to 2 itime 342843 + itsplit 1 + acceleration/energy drift too large 3.42319783142337 + 10.5131454956027 split increased to 2 itime 342965 + itsplit 1 +Momenta zeroed out, time 68599.80 + acceleration/energy drift too large 2.75154125977689 + 11.1699923847349 split increased to 2 itime 343162 + itsplit 1 + acceleration/energy drift too large 17.7344299300340 + 126.455222353566 split increased to 2 itime 343440 + itsplit 1 + acceleration/energy drift too large 7.57978034782102 + 30.7192824466449 split increased to 2 itime 343771 + itsplit 1 +Momenta zeroed out, time 68799.80 + acceleration/energy drift too large 5.47990431010602 + 11.9616582989114 split increased to 2 itime 344661 + itsplit 1 + acceleration/energy drift too large 5.75830760700009 + 21.4296867828234 split increased to 2 itime 344892 + itsplit 1 +Momenta zeroed out, time 68999.80 + acceleration/energy drift too large 6.09821768792165 + 25.1039845678675 split increased to 2 itime 345142 + itsplit 1 + acceleration/energy drift too large 8.71776925653822 + 40.2726913988732 split increased to 2 itime 345175 + itsplit 1 + acceleration/energy drift too large 2.60938569090305 + 13.5408553456162 split increased to 2 itime 345176 + itsplit 1 + acceleration/energy drift too large 6.36588225446321 + 28.4145186484539 split increased to 2 itime 345578 + itsplit 1 + acceleration/energy drift too large 4.84663292265216 + 10.7314809442350 split increased to 2 itime 345676 + itsplit 1 + acceleration/energy drift too large 4.06467866277668 + 20.1031680779485 split increased to 2 itime 345748 + itsplit 1 + acceleration/energy drift too large 6.39072996649071 + 20.6638326094234 split increased to 2 itime 345757 + itsplit 1 +Momenta zeroed out, time 69199.80 + acceleration/energy drift too large 9.22215335196433 + 38.2071973891897 split increased to 2 itime 346271 + itsplit 1 +Momenta zeroed out, time 69399.80 +Momenta zeroed out, time 69599.80 + acceleration/energy drift too large 11.0850203109626 + 58.4814296503853 split increased to 2 itime 348031 + itsplit 1 + acceleration/energy drift too large 2.75645539997600 + 14.7183362294221 split increased to 2 itime 348142 + itsplit 1 +Momenta zeroed out, time 69799.80 +Velocities reset to random values, time 69999.80 +Momenta zeroed out, time 69999.80 + acceleration/energy drift too large 4.02743040669550 + 21.4664700940196 split increased to 2 itime 350434 + itsplit 1 + acceleration/energy drift too large 3.63047941541637 + 15.0698386989959 split increased to 2 itime 350485 + itsplit 1 +Momenta zeroed out, time 70199.80 + acceleration/energy drift too large 5.10774970531680 + 22.8827849370640 split increased to 2 itime 351452 + itsplit 1 +Momenta zeroed out, time 70399.80 + acceleration/energy drift too large 11.5236215979614 + 59.1420366676426 split increased to 2 itime 352446 + itsplit 1 + acceleration/energy drift too large 7.70040245636649 + 28.9114562956760 split increased to 2 itime 352957 + itsplit 1 +Momenta zeroed out, time 70599.80 + acceleration/energy drift too large 8.26568421652055 + 38.1335164205998 split increased to 2 itime 353116 + itsplit 1 + acceleration/energy drift too large 1.92143919864263 + 10.0348448870333 split increased to 2 itime 353150 + itsplit 1 + acceleration/energy drift too large 5.94917929208331 + 35.9187409047690 split increased to 2 itime 353214 + itsplit 1 + acceleration/energy drift too large 4.08144276978246 + 19.9745254912150 split increased to 2 itime 353215 + itsplit 1 +Momenta zeroed out, time 70799.80 + acceleration/energy drift too large 5.09757893890201 + 12.8811599518600 split increased to 2 itime 354181 + itsplit 1 + acceleration/energy drift too large 6.00921295349356 + 44.9236018064913 split increased to 2 itime 354787 + itsplit 1 + acceleration/energy drift too large 1.60391475462619 + 13.0193474352670 split increased to 4 itime 354787 + itsplit 2 +Momenta zeroed out, time 70999.80 + acceleration/energy drift too large 3.07445283650127 + 18.0374401904811 split increased to 2 itime 355309 + itsplit 1 +Momenta zeroed out, time 71199.80 +Momenta zeroed out, time 71399.80 +Momenta zeroed out, time 71599.80 + acceleration/energy drift too large 5.21217476605639 + 27.5509368585648 split increased to 2 itime 358125 + itsplit 1 +Momenta zeroed out, time 71799.80 + acceleration/energy drift too large 5.08028748644734 + 28.4358305337751 split increased to 2 itime 359003 + itsplit 1 + acceleration/energy drift too large 8.88126820055782 + 36.4513712968006 split increased to 2 itime 359876 + itsplit 1 +Velocities reset to random values, time 71999.80 +Momenta zeroed out, time 71999.80 +Momenta zeroed out, time 72199.80 + acceleration/energy drift too large 9.52808859706644 + 31.2338795021783 split increased to 2 itime 361343 + itsplit 1 +Momenta zeroed out, time 72399.80 +Momenta zeroed out, time 72599.80 + acceleration/energy drift too large 8.45721157444247 + 35.9838426712934 split increased to 2 itime 363530 + itsplit 1 +Momenta zeroed out, time 72799.80 + acceleration/energy drift too large 7.40738767840492 + 28.3210718452887 split increased to 2 itime 364190 + itsplit 1 + acceleration/energy drift too large 2.41769798411800 + 11.9736161401294 split increased to 4 itime 364190 + itsplit 1 +Momenta zeroed out, time 72999.80 +Momenta zeroed out, time 73199.80 + acceleration/energy drift too large 4.06917931191734 + 11.6101479817480 split increased to 2 itime 366255 + itsplit 1 + acceleration/energy drift too large 7.64383497102725 + 21.7481174081947 split increased to 2 itime 366680 + itsplit 1 +Momenta zeroed out, time 73399.80 +Momenta zeroed out, time 73599.80 +Momenta zeroed out, time 73799.80 + acceleration/energy drift too large 3.86665023242408 + 22.3857792426310 split increased to 2 itime 369249 + itsplit 1 + acceleration/energy drift too large 3.19701747341567 + 11.1327846527361 split increased to 2 itime 369884 + itsplit 1 +Velocities reset to random values, time 73999.80 +Momenta zeroed out, time 73999.80 + acceleration/energy drift too large 5.72945699605483 + 13.3821568024817 split increased to 2 itime 370064 + itsplit 1 + acceleration/energy drift too large 7.13187612405899 + 71.8740285353475 split increased to 2 itime 370226 + itsplit 1 + acceleration/energy drift too large 1.77226590990124 + 17.9852831921487 split increased to 4 itime 370226 + itsplit 2 +Momenta zeroed out, time 74199.80 + acceleration/energy drift too large 5.28486551215692 + 19.0558349333380 split increased to 2 itime 371596 + itsplit 1 + acceleration/energy drift too large 3.77508180626698 + 10.6255981807967 split increased to 2 itime 371796 + itsplit 1 +Momenta zeroed out, time 74399.80 + acceleration/energy drift too large 6.48063529765524 + 45.0895965256270 split increased to 2 itime 372819 + itsplit 1 +Momenta zeroed out, time 74599.80 + acceleration/energy drift too large 5.61485653992003 + 26.8804357333588 split increased to 2 itime 373335 + itsplit 1 + acceleration/energy drift too large 3.60415668259695 + 11.2674168875119 split increased to 2 itime 373927 + itsplit 1 +Momenta zeroed out, time 74799.80 + acceleration/energy drift too large 3.72675196372889 + 13.2219772138916 split increased to 2 itime 374063 + itsplit 1 + acceleration/energy drift too large 5.02337314901826 + 12.7064881313694 split increased to 2 itime 374890 + itsplit 1 +Momenta zeroed out, time 74999.80 + acceleration/energy drift too large 7.36053876237430 + 24.1705598432718 split increased to 2 itime 375692 + itsplit 1 + acceleration/energy drift too large 3.32391398363362 + 15.3355688668106 split increased to 2 itime 375986 + itsplit 1 +Momenta zeroed out, time 75199.80 + acceleration/energy drift too large 5.31659904980135 + 20.8611074459716 split increased to 2 itime 376436 + itsplit 1 + acceleration/energy drift too large 3.89392462310179 + 12.4739287747940 split increased to 2 itime 376574 + itsplit 1 +Momenta zeroed out, time 75399.80 + acceleration/energy drift too large 2.57094168718854 + 24.4839942713443 split increased to 2 itime 377066 + itsplit 1 + acceleration/energy drift too large 7.15278797012245 + 50.4811918973110 split increased to 2 itime 377407 + itsplit 1 +Momenta zeroed out, time 75599.80 + acceleration/energy drift too large 4.15875369123667 + 21.0457252630922 split increased to 2 itime 378783 + itsplit 1 +Momenta zeroed out, time 75799.80 + acceleration/energy drift too large 7.08012482302278 + 49.1009885411933 split increased to 2 itime 379843 + itsplit 1 +Velocities reset to random values, time 75999.80 +Momenta zeroed out, time 75999.80 +Momenta zeroed out, time 76199.80 + acceleration/energy drift too large 5.96314653374339 + 38.7220468771670 split increased to 2 itime 381007 + itsplit 1 +Momenta zeroed out, time 76399.80 + acceleration/energy drift too large 2.02690457339092 + 10.6194247084148 split increased to 2 itime 382185 + itsplit 1 + acceleration/energy drift too large 4.48508033908178 + 15.0635094323796 split increased to 2 itime 382594 + itsplit 1 + acceleration/energy drift too large 3.88489085156899 + 10.6430224584491 split increased to 2 itime 382659 + itsplit 1 + acceleration/energy drift too large 4.46067268423756 + 22.1117227474458 split increased to 2 itime 382925 + itsplit 1 +Momenta zeroed out, time 76599.80 +Momenta zeroed out, time 76799.80 + acceleration/energy drift too large 5.20215129595726 + 15.9664880622526 split increased to 2 itime 384109 + itsplit 1 +Momenta zeroed out, time 76999.80 +Momenta zeroed out, time 77199.80 + acceleration/energy drift too large 4.50240561900722 + 20.6957054193533 split increased to 2 itime 386242 + itsplit 1 + acceleration/energy drift too large 3.83396098898419 + 17.5228011829917 split increased to 2 itime 386822 + itsplit 1 + acceleration/energy drift too large 4.90549782261542 + 21.2360359638884 split increased to 2 itime 386848 + itsplit 1 +Momenta zeroed out, time 77399.80 + acceleration/energy drift too large 6.40463814404723 + 17.7921429920707 split increased to 2 itime 387163 + itsplit 1 +Momenta zeroed out, time 77599.80 + acceleration/energy drift too large 3.17126663382590 + 18.1578553613641 split increased to 2 itime 388290 + itsplit 1 + acceleration/energy drift too large 5.53515416383123 + 28.5981427308943 split increased to 2 itime 388292 + itsplit 1 + acceleration/energy drift too large 4.17583363319607 + 10.5903990813854 split increased to 2 itime 388453 + itsplit 1 +Momenta zeroed out, time 77799.80 + acceleration/energy drift too large 9.47327983956052 + 33.6379628569616 split increased to 2 itime 389048 + itsplit 1 +Velocities reset to random values, time 77999.80 +Momenta zeroed out, time 77999.80 + acceleration/energy drift too large 9.38424225308825 + 32.3090593745763 split increased to 2 itime 390620 + itsplit 1 +Momenta zeroed out, time 78199.80 + acceleration/energy drift too large 5.21389951425185 + 16.5889330411587 split increased to 2 itime 391128 + itsplit 1 + acceleration/energy drift too large 3.98797879696473 + 20.1908544447103 split increased to 2 itime 391818 + itsplit 1 +Momenta zeroed out, time 78399.80 + acceleration/energy drift too large 3.63833946918549 + 16.1223371617824 split increased to 2 itime 392592 + itsplit 1 +Momenta zeroed out, time 78599.80 +Momenta zeroed out, time 78799.80 + acceleration/energy drift too large 6.06268855019911 + 14.5203732715196 split increased to 2 itime 394116 + itsplit 1 +Momenta zeroed out, time 78999.80 +Momenta zeroed out, time 79199.80 +Momenta zeroed out, time 79399.80 + acceleration/energy drift too large 4.99398486869337 + 11.2932532442404 split increased to 2 itime 397462 + itsplit 1 + acceleration/energy drift too large 2.15394362513667 + 10.1311281759189 split increased to 2 itime 397766 + itsplit 1 +Momenta zeroed out, time 79599.80 +Momenta zeroed out, time 79799.80 +Velocities reset to random values, time 79999.80 +Momenta zeroed out, time 79999.80 + acceleration/energy drift too large 5.69900252257164 + 21.8622656830332 split increased to 2 itime 400003 + itsplit 1 + acceleration/energy drift too large 3.67307690330852 + 19.6395411804927 split increased to 2 itime 400786 + itsplit 1 + acceleration/energy drift too large 2.22940325985167 + 11.3734410138233 split increased to 2 itime 400845 + itsplit 1 +Momenta zeroed out, time 80199.80 + acceleration/energy drift too large 5.15961879400141 + 16.3183730032918 split increased to 2 itime 401883 + itsplit 1 + acceleration/energy drift too large 6.79298638172473 + 17.4323116759528 split increased to 2 itime 401902 + itsplit 1 +Momenta zeroed out, time 80399.80 + acceleration/energy drift too large 6.05613263091807 + 14.8613282007548 split increased to 2 itime 402196 + itsplit 1 + acceleration/energy drift too large 3.21876824197644 + 24.7886613874813 split increased to 2 itime 402438 + itsplit 1 + acceleration/energy drift too large 8.60882292971077 + 11.9198445766875 split increased to 2 itime 402983 + itsplit 1 +Momenta zeroed out, time 80599.80 + acceleration/energy drift too large 2.78310290816173 + 10.0771586243865 split increased to 2 itime 403319 + itsplit 1 + acceleration/energy drift too large 3.97816035706358 + 16.7301605916324 split increased to 2 itime 403789 + itsplit 1 +Momenta zeroed out, time 80799.80 + acceleration/energy drift too large 6.06393768813022 + 34.9978356866814 split increased to 2 itime 404477 + itsplit 1 +Momenta zeroed out, time 80999.80 + acceleration/energy drift too large 4.74586286367434 + 25.1411740789117 split increased to 2 itime 405760 + itsplit 1 + acceleration/energy drift too large 6.48024398154624 + 18.4439261327728 split increased to 2 itime 405963 + itsplit 1 +Momenta zeroed out, time 81199.80 + acceleration/energy drift too large 4.45614876242778 + 13.1218716808227 split increased to 2 itime 406232 + itsplit 1 +Momenta zeroed out, time 81399.80 + acceleration/energy drift too large 4.38298931718363 + 12.7601944309135 split increased to 2 itime 407196 + itsplit 1 + acceleration/energy drift too large 1.99836315327516 + 11.6335021223354 split increased to 2 itime 407775 + itsplit 1 + acceleration/energy drift too large 5.13932679051977 + 11.2869906732456 split increased to 2 itime 407867 + itsplit 1 +Momenta zeroed out, time 81599.80 + acceleration/energy drift too large 3.81268759912649 + 16.3505382258370 split increased to 2 itime 408356 + itsplit 1 + acceleration/energy drift too large 5.13624020609621 + 10.2415629739916 split increased to 2 itime 408850 + itsplit 1 +Momenta zeroed out, time 81799.80 + acceleration/energy drift too large 14.2669663521872 + 79.4379716523819 split increased to 2 itime 409591 + itsplit 1 + acceleration/energy drift too large 5.91522611334711 + 21.4714937100034 split increased to 2 itime 409651 + itsplit 1 + acceleration/energy drift too large 4.79093581866039 + 14.0630383252269 split increased to 2 itime 409876 + itsplit 1 +Velocities reset to random values, time 81999.80 +Momenta zeroed out, time 81999.80 + acceleration/energy drift too large 6.85823999123045 + 21.9337291728379 split increased to 2 itime 410434 + itsplit 1 + acceleration/energy drift too large 3.14612794921822 + 13.2395728450644 split increased to 2 itime 410921 + itsplit 1 +Momenta zeroed out, time 82199.80 + acceleration/energy drift too large 2.95455026688346 + 20.1367662980296 split increased to 2 itime 411256 + itsplit 1 + acceleration/energy drift too large 4.05272156360856 + 16.5328788061991 split increased to 2 itime 411262 + itsplit 1 + acceleration/energy drift too large 5.14154673621453 + 11.2669999307351 split increased to 2 itime 411377 + itsplit 1 + acceleration/energy drift too large 2.77457789445545 + 11.8677457133302 split increased to 4 itime 411377 + itsplit 1 +Momenta zeroed out, time 82399.80 + acceleration/energy drift too large 2.12006855005487 + 10.0738132439446 split increased to 2 itime 412126 + itsplit 1 +Momenta zeroed out, time 82599.80 + acceleration/energy drift too large 3.88346407439387 + 10.3833831865378 split increased to 2 itime 413046 + itsplit 1 + acceleration/energy drift too large 3.77534112248565 + 28.9199803916968 split increased to 2 itime 413152 + itsplit 1 + acceleration/energy drift too large 3.15157779276585 + 11.8475754040034 split increased to 2 itime 413663 + itsplit 1 +Momenta zeroed out, time 82799.80 + acceleration/energy drift too large 3.78451762315101 + 14.7988186226284 split increased to 2 itime 414104 + itsplit 1 + acceleration/energy drift too large 5.59829369040676 + 22.0408928116218 split increased to 2 itime 414274 + itsplit 1 +Momenta zeroed out, time 82999.80 +Momenta zeroed out, time 83199.80 + acceleration/energy drift too large 5.67653191276051 + 22.7636955498115 split increased to 2 itime 416513 + itsplit 1 +Momenta zeroed out, time 83399.80 + acceleration/energy drift too large 3.84513244958203 + 14.3659776668680 split increased to 2 itime 417425 + itsplit 1 +Momenta zeroed out, time 83599.80 +Momenta zeroed out, time 83799.80 +Velocities reset to random values, time 83999.80 +Momenta zeroed out, time 83999.80 + acceleration/energy drift too large 4.00567972847790 + 10.9215010040077 split increased to 2 itime 420155 + itsplit 1 +Momenta zeroed out, time 84199.80 + acceleration/energy drift too large 2.79046411638300 + 12.3518332032651 split increased to 2 itime 421890 + itsplit 1 +Momenta zeroed out, time 84399.80 +Momenta zeroed out, time 84599.80 +Momenta zeroed out, time 84799.80 + acceleration/energy drift too large 6.17584635359554 + 26.5257833038834 split increased to 2 itime 424319 + itsplit 1 + acceleration/energy drift too large 10.2315730466412 + 39.5766465298654 split increased to 2 itime 424992 + itsplit 1 +Momenta zeroed out, time 84999.80 + acceleration/energy drift too large 4.92149004038419 + 10.7948266605825 split increased to 2 itime 425786 + itsplit 1 +Momenta zeroed out, time 85199.80 + acceleration/energy drift too large 4.53602248891825 + 13.7929705120889 split increased to 2 itime 426202 + itsplit 1 + acceleration/energy drift too large 5.50120004275881 + 13.5577760149911 split increased to 2 itime 426922 + itsplit 1 +Momenta zeroed out, time 85399.80 + acceleration/energy drift too large 4.71933540797062 + 15.7915897610082 split increased to 2 itime 427778 + itsplit 1 +Momenta zeroed out, time 85599.80 + acceleration/energy drift too large 3.32532950505715 + 21.4393910517780 split increased to 2 itime 428016 + itsplit 1 +Momenta zeroed out, time 85799.80 + acceleration/energy drift too large 2.36503981570683 + 12.9060613727407 split increased to 2 itime 429486 + itsplit 1 + acceleration/energy drift too large 4.50024837878401 + 17.8575536541634 split increased to 2 itime 429609 + itsplit 1 + acceleration/energy drift too large 7.63925310686109 + 25.9035296549721 split increased to 2 itime 429649 + itsplit 1 +Velocities reset to random values, time 85999.80 +Momenta zeroed out, time 85999.80 + acceleration/energy drift too large 5.58131621750803 + 14.9958154697923 split increased to 2 itime 430618 + itsplit 1 + acceleration/energy drift too large 3.29148403759533 + 14.6913609131612 split increased to 2 itime 430906 + itsplit 1 +Momenta zeroed out, time 86199.80 + acceleration/energy drift too large 3.30466386195823 + 11.7907357766788 split increased to 2 itime 431927 + itsplit 1 +Momenta zeroed out, time 86399.80 + acceleration/energy drift too large 9.95509622734321 + 41.1822313667774 split increased to 2 itime 432541 + itsplit 1 +Momenta zeroed out, time 86599.80 + acceleration/energy drift too large 8.21636173376066 + 22.0893647804013 split increased to 2 itime 433157 + itsplit 1 + acceleration/energy drift too large 7.78271545469257 + 20.9095146455007 split increased to 2 itime 433985 + itsplit 1 +Momenta zeroed out, time 86799.80 + acceleration/energy drift too large 2.67131004674968 + 12.4547919086502 split increased to 2 itime 434671 + itsplit 1 + acceleration/energy drift too large 4.26031372008641 + 11.8210383970941 split increased to 2 itime 434717 + itsplit 1 +Momenta zeroed out, time 86999.80 + acceleration/energy drift too large 3.35783666840235 + 24.0832920872441 split increased to 2 itime 435165 + itsplit 1 + acceleration/energy drift too large 2.90435520431239 + 18.9835867612448 split increased to 2 itime 435461 + itsplit 1 + acceleration/energy drift too large 3.18735061146953 + 18.3049992598062 split increased to 2 itime 435917 + itsplit 1 +Momenta zeroed out, time 87199.80 + acceleration/energy drift too large 15.3486078119553 + 102.246500968261 split increased to 2 itime 436250 + itsplit 1 + acceleration/energy drift too large 6.16453755863215 + 16.2759231006962 split increased to 2 itime 436630 + itsplit 1 + acceleration/energy drift too large 3.06425038572278 + 14.3593185258891 split increased to 2 itime 436761 + itsplit 1 +Momenta zeroed out, time 87399.80 + acceleration/energy drift too large 6.44662547385394 + 38.3105046850493 split increased to 2 itime 437112 + itsplit 1 + acceleration/energy drift too large 5.16110618242082 + 15.8890081248934 split increased to 2 itime 437843 + itsplit 1 +Momenta zeroed out, time 87599.80 + acceleration/energy drift too large 6.13138174809274 + 28.0876839614220 split increased to 2 itime 438289 + itsplit 1 + acceleration/energy drift too large 3.79157134393026 + 15.1752246585265 split increased to 2 itime 438339 + itsplit 1 + acceleration/energy drift too large 3.61243212673523 + 26.9994435088057 split increased to 2 itime 438514 + itsplit 1 + acceleration/energy drift too large 3.25277968605878 + 13.0101135147589 split increased to 2 itime 438945 + itsplit 1 +Momenta zeroed out, time 87799.80 + acceleration/energy drift too large 4.55602688060551 + 19.1796627172155 split increased to 2 itime 439608 + itsplit 1 +Velocities reset to random values, time 87999.80 +Momenta zeroed out, time 87999.80 + acceleration/energy drift too large 5.30218685386832 + 31.4456651817237 split increased to 2 itime 440105 + itsplit 1 +Momenta zeroed out, time 88199.80 + acceleration/energy drift too large 3.87566830233285 + 16.5594308449067 split increased to 2 itime 441633 + itsplit 1 +Momenta zeroed out, time 88399.80 + acceleration/energy drift too large 3.84627054986775 + 21.0749439557041 split increased to 2 itime 442238 + itsplit 1 +Momenta zeroed out, time 88599.80 +Momenta zeroed out, time 88799.80 + acceleration/energy drift too large 3.88538681775378 + 10.4987770891481 split increased to 2 itime 444280 + itsplit 1 + acceleration/energy drift too large 4.70924113828567 + 16.4331785232116 split increased to 2 itime 444406 + itsplit 1 + acceleration/energy drift too large 4.37408572773722 + 19.7424647116491 split increased to 2 itime 444768 + itsplit 1 +Momenta zeroed out, time 88999.80 + acceleration/energy drift too large 3.10308010204855 + 13.6832254308935 split increased to 2 itime 445360 + itsplit 1 + acceleration/energy drift too large 5.02206091066097 + 22.6661947745323 split increased to 2 itime 445881 + itsplit 1 +Momenta zeroed out, time 89199.80 +Momenta zeroed out, time 89399.80 + acceleration/energy drift too large 4.26751461811697 + 20.1934195772722 split increased to 2 itime 447094 + itsplit 1 + acceleration/energy drift too large 3.62982857389495 + 12.2751357453380 split increased to 2 itime 447443 + itsplit 1 +Momenta zeroed out, time 89599.80 + acceleration/energy drift too large 3.18744867444065 + 10.9586546891571 split increased to 2 itime 448819 + itsplit 1 +Momenta zeroed out, time 89799.80 + acceleration/energy drift too large 5.74147793269211 + 17.1214717915407 split increased to 2 itime 449664 + itsplit 1 + acceleration/energy drift too large 10.0846532257010 + 25.5803805081139 split increased to 2 itime 449713 + itsplit 1 +Velocities reset to random values, time 89999.80 +Momenta zeroed out, time 89999.80 +Momenta zeroed out, time 90199.80 +Momenta zeroed out, time 90399.80 + acceleration/energy drift too large 5.37534449997840 + 32.1997733008578 split increased to 2 itime 452577 + itsplit 1 + acceleration/energy drift too large 6.63056244195840 + 20.7823506714972 split increased to 2 itime 452771 + itsplit 1 + acceleration/energy drift too large 3.87339633481433 + 12.3833735104376 split increased to 2 itime 452780 + itsplit 1 +Momenta zeroed out, time 90599.80 + acceleration/energy drift too large 12.0903399512228 + 64.1290208807849 split increased to 2 itime 453843 + itsplit 1 + acceleration/energy drift too large 2.75613396718603 + 13.9273227031017 split increased to 4 itime 453843 + itsplit 2 + acceleration/energy drift too large 1.99631323512796 + 10.2216825544814 split increased to 2 itime 453880 + itsplit 1 +Momenta zeroed out, time 9Momenta acceleration/energy drift too large acceleration/energy drift too large 6.41677263675486 + 22.4466280110475 split increased to 2 itimMomenta zeroed out, time 90999.80 +Momenta zeroed out, time 91199.80 + acceleration/energy drift too large 4.25419016030762 + 19.9408287695418 split increased to 2 itime 456395 + itsplit 1 + acceleration/energy drift too large 4.94604170228651 + 12.8424887537084 split increased to 2 itime 456808 + itsplit 1 + acceleration/energy drift too large 6.01515518067986 + 15.8792338946913 split increased to 2 itime 456907 + itsplit 1 +Momenta zeroed out, time 91399.80 + acceleration/energy drift too large 7.18715455425898 + 17.3007119237211 split increased to 2 itime 457356 + itsplit 1 + acceleration/energy drift too large 9.09711248814784 + 25.2779956163878 split increased to 2 itime 457408 + itsplit 1 +Momenta zeroed out, time 91599.80 + acceleration/energy drift too large 4.66467615931649 + 13.1695639507782 split increased to 2 itime 458884 + itsplit 1 +Momenta zeroed out, time 91799.80 + acceleration/energy drift too large 4.01924224131601 + 13.3675185874336 split increased to 2 itime 459093 + itsplit 1 + acceleration/energy drift too large 6.26361281762115 + 23.7203234975947 split increased to 2 itime 459488 + itsplit 1 +Velocities reset to random values, time 91999.80 +Momenta zeroed out, time 91999.80 + acceleration/energy drift too large 3.71378971155084 + 15.4639264672447 split increased to 2 itime 460801 + itsplit 1 + acceleration/energy drift too large 4.80294827117746 + 10.5025918737605 split increased to 2 itime 460967 + itsplit 1 +Momenta zeroed out, time 92199.80 +Momenta zeroed out, time 92399.80 +Momenta zeroed out, time 92599.80 + acceleration/energy drift too large 4.61933158938292 + 17.2450241004842 split increased to 2 itime 463159 + itsplit 1 + acceleration/energy drift too large 5.25351559896037 + 18.9023142281814 split increased to 2 itime 463911 + itsplit 1 +Momenta zeroed out, time 92799.80 + acceleration/energy drift too large 7.94023632282026 + 17.8129467737001 split increased to 2 itime 464742 + itsplit 1 + acceleration/energy drift too large 3.72462978155821 + 11.3681977020923 split increased to 2 itime 464774 + itsplit 1 +Momenta zeroed out, time 92999.80 + acceleration/energy drift too large 6.02550275699542 + 15.2967310805648 split increased to 2 itime 465288 + itsplit 1 +Momenta zeroed out, time 93199.80 + acceleration/energy drift too large 5.41873913416901 + 16.4143133334681 split increased to acceleration/energy drift too large 10.51717653951 acceleration/energy drift too large 3.45171791901771 + 11.3718550814665 split increased to 2 itime 466939 + itsplit 1 + acceleration/energy drift too large 2.47147366988 acceleration/energy drift too large 10.8377653551114 + 55.7110900224730 split increased to 2 itime 460672 + itsplit 1 + acceleration/energy drift too large 2.85011410112218 + 12.2020963151795 split increased to 4 itime 460672 + itsplit 1 +Momenta zeroed out, time 92199.80 + acceleration/energy drift too large 4.86947192635925 + 13.8957447277875 split increased to 2 itime 461185 + itsplit 1 +Momenta zeroed out, time 92399.80 +Momenta zeroed out, time 92599.80 +Momenta zeroed out, time 92799.80 + acceleration/energy drift too large 6.11013544459504 + 10.0955866455211 split increased to 2 itime 464206 + itsplit 1 +Momenta zeroed out, time 92999.80 + acceleration/energy drift too large 4.96684192800040 + 14.9276792688000 split increased to 2 itime 465732 + itsplit 1 +Momenta zeroed out, time 93199.80 + acceleration/energy drift too large 4.86786573196363 + 12.8158638719693 split increased to 2 itime 466024 + itsplit 1 + acceleration/energy drift too large 5.18538705750977 + 17.1568772185429 split increased to 2 itime 466809 + itsplit 1 +Momenta zeroed out, time 93399.80 + acceleration/energy drift too large 4.88398671318230 + 28.4275931995192 split increased to 2 itime 467149 + itsplit 1 +Momenta zeroed out, time 93599.80 + acceleration/energy drift too large 4.15469050305192 + 12.6969870538928 split increased to 2 itime 468090 + itsplit 1 + acceleration/energy drift too large 7.43134181994042 + 40.7226586473115 split increased to 2 itime 468499 + itsplit 1 +Momenta zeroed out, time 93799.80 + acceleration/energy drift too large 2.98354314811639 + 13.4993998385950 split increased to 2 itime 469097 + itsplit 1 + acceleration/energy drift too large 3.73125861395739 + 11.1022845621880 split increased to 2 itime 469180 + itsplit 1 + acceleration/energy drift too large 4.87117848839057 + 15.5419981446994 split increased to 2 itime 469608 + itsplit 1 + acceleration/energy drift too large 6.14569540434854 + 22.1069618422411 split increased to 2 itime 469850 + itsplit 1 + acceleration/energy drift too large 4.97368999333186 + 15.6423130120948 split increased to 2 itime 469901 + itsplit 1 +Velocities reset to random values, time 93999.80 +Momenta zeroed out, time 93999.80 + acceleration/energy drift too large 4.46578040442935 + 24.6317221833104 split increased to 2 itime 470605 + itsplit 1 +Momenta zeroed out, time 94199.80 + acceleration/energy drift too large 5.47995188297892 + 15.4024042934071 split increased to 2 itime 471536 + itsplit 1 + acceleration/energy drift too large 10.2195938567676 + 48.8455151549176 split increased to 2 itime 471799 + itsplit 1 +Momenta zeroed out, time 94399.80 +Momenta zeroed out, time 94599.80 + acceleration/energy drift too large 4.58784091806211 + 16.2306453211895 split increased to 2 itime 473092 + itsplit 1 +Momenta zeroed out, time 94799.80 + acceleration/energy drift too large 5.26532055673115 + 19.2097865779920 split increased to 2 itime 474208 + itsplit 1 + acceleration/energy drift too large 3.71286090031406 + 10.2518038852390 split increased to 2 itime 474521 + itsplit 1 +Momenta zeroed out, time 94999.80 + acceleration/energy drift too large 4.01897591746811 + 10.3210969342032 split increased to 2 itime 475547 + itsplit 1 +Momenta zeroed out, time 95199.80 + acceleration/energy drift too large 4.37940704100838 + 11.2040223202648 split increased to 2 itime 476160 + itsplit 1 + acceleration/energy drift too large 2.11384308740218 + 10.4354063097705 split increased to 2 itime 476607 + itsplit 1 +Momenta zeroed out, time 95399.80 +Momenta zeroed out, time 95599.80 +Momenta zeroed out, time 95799.80 +Velocities reset to random values, time 95999.80 +Momenta zeroed out, time 95999.80 + acceleration/energy drift too large 13.9853040397294 + 77.7959087210837 split increased to 2 itime 480941 + itsplit 1 +Momenta zeroed out, time 96199.80 +Momenta zeroed out, time 96399.80 +Momenta zeroed out, time 96599.80 + acceleration/energy drift too large 5.40526211867445 + 14.0684634217558 split increased to 2 itime 483639 + itsplit 1 +Momenta zeroed out, time 96799.80 + acceleration/energy drift too large 7.84869279802770 + 30.8492368661965 split increased to 2 itime 484619 + itsplit 1 +Momenta zeroed out, time 96999.80 + acceleration/energy drift too large 5.13774759489846 + 14.2223891481671 split increased to 2 itime 485320 + itsplit 1 +Momenta zeroed out, time 97199.80 + acceleration/energy drift too large 3.21074140330888 + 11.1733643808051 split increased to 2 itime 486741 + itsplit 1 + acceleration/energy drift too large 5.88580067999393 + 23.9089885443976 split increased to 2 itime 486848 + itsplit 1 +Momenta zeroed out, time 97399.80 + acceleration/energy drift too large 2.83962590934121 + 10.4403467806146 split increased to 2 itime 487569 + itsplit 1 +Momenta zeroed out, time 97599.80 + acceleration/energy drift too large 4.06538241705305 + 13.9408599582967 split increased to 2 itime 488294 + itsplit 1 + acceleration/energy drift too large 4.86682816040666 + 14.7016185388744 split increased to 2 itime 488648 + itsplit 1 +Momenta zeroed out, time 97799.80 + acceleration/energy drift too large 5.09986820694110 + 18.5343260463850 split increased to 2 itime 489343 + itsplit 1 + acceleration/energy drift too large 5.85713426644619 + 18.6702425227854 split increased to 2 itime 489696 + itsplit 1 +Velocities reset to random values, time 97999.80 +Momenta zeroed out, time 97999.80 +Momenta zeroed out, time 98199.80 + acceleration/energy drift too large 5.60683733753025 + 26.5319094188317 split increased to 2 itime 491496 + itsplit 1 + acceleration/energy drift too large 4.68017494647080 + 13.9188232956194 split increased to 2 itime 491810 + itsplit 1 +Momenta zeroed out, time 98399.80 + acceleration/energy drift too large 4.63987583387886 + 12.0354028293577 split increased to 2 itime 492210 + itsplit 1 + acceleration/energy drift too large 3.86920579648661 + 10.6826158564534 split increased to 2 itime 492217 + itsplit 1 +Momenta zeroed out, time 98599.80 + acceleration/energy drift too large 2.81873392538152 + 13.8766616219774 split increased to 2 itime 493519 + itsplit 1 +Momenta zeroed out, time 98799.80 + acceleration/energy drift too large 5.64676812879095 + 20.5440497258046 split increased to 2 itime 494848 + itsplit 1 +Momenta zeroed out, time 98999.80 + acceleration/energy drift too large 5.81772301829559 + 17.2335756267208 split increased to 2 itime 495384 + itsplit 1 + acceleration/energy drift too large 5.64976645784230 + 22.7679263238182 split increased to 2 itime 495457 + itsplit 1 +Momenta zeroed out, time 99199.80 + acceleration/energy drift too large 8.26109151028105 + 47.2887795489068 split increased to 2 itime 496683 + itsplit 1 + acceleration/energy drift too large 2.63999049271314 + 18.9150991288727 split increased to 2 itime 496684 + itsplit 1 + acceleration/energy drift too large 12.7660063096117 + 48.9736929084984 split increased to 2 itime 496750 + itsplit 1 +Momenta zeroed out, time 99399.80 + acceleration/energy drift too large 5.58796675828939 + 21.8943276201706 split increased to 2 itime 497225 + itsplit 1 + acceleration/energy drift too large 1.98651021563319 + 11.9579683456458 split increased to 2 itime 497353 + itsplit 1 + acceleration/energy drift too large 2.55407295433762 + 10.4127006561306 split increased to 2 itime 497424 + itsplit 1 +Momenta zeroed out, time 99599.80 + acceleration/energy drift too large 6.35772444573949 + 14.5720205607200 split increased to 2 itime 498192 + itsplit 1 + acceleration/energy drift too large 20.1785766908841 + 115.509048938988 split increased to 2 itime 498880 + itsplit 1 + acceleration/energy drift too large 3.69019306037987 + 26.9872171865151 split increased to 4 itime 498880 + itsplit 1 + acceleration/energy drift too large 4.20619392997293 + 17.8596405694713 split increased to 2 itime 498980 + itsplit 1 +Momenta zeroed out, time 99799.80 + acceleration/energy drift too large 2.65917118164671 + 11.6861642446801 split increased to 2 itime 499986 + itsplit 1 +Velocities reset to random values, time 99999.80 +Momenta zeroed out, time 99999.80 + acceleration/energy drift too large 9.99531922588680 + 45.4369694884912 split increased to 2 itime 500014 + itsplit 1 + acceleration/energy drift too large 8.86304055575505 + 39.4244507598445 split increased to 2 itime 500149 + itsplit 1 + acceleration/energy drift too large 7.23040918909751 + 22.0303353383455 split increased to 2 itime 500378 + itsplit 1 + acceleration/energy drift too large 3.49254912522073 + 12.5519207200343 split increased to 2 itime 500532 + itsplit 1 +Momenta zeroed out, time 100199.80 + acceleration/energy drift too large 9.79148701004414 + 49.7003678044077 split increased to 2 itime 501779 + itsplit 1 +Momenta zeroed out, time 100399.80 + acceleration/energy drift too large 4.83706234252432 + 13.1956697113176 split increased to 2 itime 502341 + itsplit 1 + acceleration/energy drift too large 7.24210726363853 + 24.8378441343496 split increased to 2 itime 502511 + itsplit 1 + acceleration/energy drift too large 2.40819937794744 + 11.4449555183634 split increased to 2 itime 502823 + itsplit 1 +Momenta zeroed out, time 100599.80 + acceleration/energy drift too large 10.6958513397406 + 39.9512194015824 split increased to 2 itime 503241 + itsplit 1 + acceleration/energy drift too large 4.15145330822529 + 19.7467740178180 split increased to 2 itime 503750 + itsplit 1 +Momenta zeroed out, time 100799.80 + acceleration/energy drift too large 2.89025297727965 + 18.5004704471681 split increased to 2 itime 504125 + itsplit 1 +Momenta zeroed out, time 100999.80 + acceleration/energy drift too large 5.91896979704564 + 23.3474672781604 split increased to 2 itime 505562 + itsplit 1 + acceleration/energy drift too large 6.77215666361797 + 19.4011640748407 split increased to 2 itime 505593 + itsplit 1 + acceleration/energy drift too large 7.96908548284668 + 25.3178006461093 split increased to 2 itime 505829 + itsplit 1 + acceleration/energy drift too large 3.26932532458161 + 11.0397671794015 split increased to 2 itime 505830 + itsplit 1 +Momenta zeroed out, time 101199.80 + acceleration/energy drift too large 2.70312885014624 + 10.4998906501265 split increased to 2 itime 506780 + itsplit 1 + acceleration/energy drift too large 7.00698470805133 + 22.3561458235298 split increased to 2 itime 506940 + itsplit 1 +Momenta zeroed out, time 101399.80 + acceleration/energy drift too large 3.11786004472313 + 12.2355571257490 split increased to 2 itime 507909 + itsplit 1 +Momenta zeroed out, time 101599.80 + acceleration/energy drift too large 4.17676402171325 + 16.7529372687812 split increased to 2 itime 508845 + itsplit 1 +Momenta zeroed out, time 101799.80 + acceleration/energy drift too large 4.18747254724833 + 20.1670939640520 split increased to 2 itime 509264 + itsplit 1 + acceleration/energy drift too large 11.2682565092142 + 56.5990286069582 split increased to 2 itime 509302 + itsplit 1 + acceleration/energy drift too large 2.94141234758231 + 17.6725474418562 split increased to 2 itime 509899 + itsplit 1 +Velocities reset to random values, time 101999.80 +Momenta zeroed out, time 101999.80 + acceleration/energy drift too large 6.72305599276979 + 17.7021865989132 split increased to 2 itime 510524 + itsplit 1 + acceleration/energy drift too large 4.17182484740964 + 10.5212432337963 split increased to 2 itime 510840 + itsplit 1 + acceleration/energy drift too large 3.35003010023536 + 14.5624560183416 split increased to 2 itime 510908 + itsplit 1 + acceleration/energy drift too large 12.2076448358681 + 60.9661960167266 split increased to 2 itime 510982 + itsplit 1 +Momenta zeroed out, time 102199.80 + acceleration/energy drift too large 4.62365807956200 + 14.4163873654969 split increased to 2 itime 511120 + itsplit 1 + acceleration/energy drift too large 8.01278155917498 + 24.2373220728565 split increased to 2 itime 511786 + itsplit 1 +Momenta zeroed out, time 102399.80 + acceleration/energy drift too large 9.96490567482072 + 39.1215084584855 split increased to 2 itime 512780 + itsplit 1 +Momenta zeroed out, time 102599.80 + acceleration/energy drift too large 6.81452871633177 + 24.5274378496215 split increased to 2 itime 513449 + itsplit 1 + acceleration/energy drift too large 5.45210271810105 + 13.6243731656485 split increased to 2 itime 513609 + itsplit 1 +Momenta zeroed out, time 102799.80 + acceleration/energy drift too large 4.38218751875014 + 12.0582488484982 split increased to 2 itime 514119 + itsplit 1 + acceleration/energy drift too large 16.0807881535977 + 95.6200151983456 split increased to 2 itime 514950 + itsplit 1 + acceleration/energy drift too large 3.49723469194291 + 18.1287033028309 split increased to 4 itime 514950 + itsplit 2 +Momenta zeroed out, time 102999.80 +Momenta zeroed out, time 103199.80 + acceleration/energy drift too large 4.75463762915030 + 16.9748682713934 split increased to 2 itime 516411 + itsplit 1 + acceleration/energy drift too large 7.58956427895563 + 25.9108612580030 split increased to 2 itime 516469 + itsplit 1 + acceleration/energy drift too large 3.36444535947225 + 24.8250442410195 split increased to 2 itime 516840 + itsplit 1 +Momenta zeroed out, time 103399.80 + acceleration/energy drift too large 6.34488143527431 + 11.6330252263059 split increased to 2 itime 517477 + itsplit 1 + acceleration/energy drift too large 14.1727493439174 + 93.8009690462991 split increased to 2 itime 517478 + itsplit 1 +Momenta zeroed out, time 103599.80 + acceleration/energy drift too large 2.87247973824468 + 10.5190073483884 split increased to 2 itime 518074 + itsplit 1 + acceleration/energy drift too large 1.93192177955945 + 12.0436220047644 split increased to 2 itime 518258 + itsplit 1 + acceleration/energy drift too large 3.22558779167596 + 11.7782648968528 split increased to 2 itime 518375 + itsplit 1 +Momenta zeroed out, time 103799.80 + acceleration/energy drift too large 3.04061677129470 + 10.6407827768752 split increased to 2 itime 519054 + itsplit 1 +Velocities reset to random values, time 103999.80 +Momenta zeroed out, time 103999.80 + acceleration/energy drift too large 6.51596647003745 + 19.6868324140257 split increased to 2 itime 520088 + itsplit 1 + acceleration/energy drift too large 3.18088335214228 + 20.5463541475387 split increased to 2 itime 520879 + itsplit 1 +Momenta zeroed out, time 104199.80 +Momenta zeroed out, time 104399.80 + acceleration/energy drift too large 6.61629352358989 + 27.9584004809303 split increased to 2 itime 522331 + itsplit 1 + acceleration/energy drift too large 3.16696745222463 + 21.0853369111104 split increased to 2 itime 522849 + itsplit 1 +Momenta zeroed out, time 104599.80 + acceleration/energy drift too large 4.14106194840839 + 18.0202020038051 split increased to 2 itime 523253 + itsplit 1 + acceleration/energy drift too large 6.21494437967860 + 28.1274524236233 split increased to 2 itime 523768 + itsplit 1 +Momenta zeroed out, time 104799.80 +Momenta zeroed out, time 104999.80 + acceleration/energy drift too large 3.89125660775778 + 19.4242432916982 split increased to 2 itime 525181 + itsplit 1 + acceleration/energy drift too large 4.87121541202432 + 13.7073997477343 split increased to 2 itime 525776 + itsplit 1 +Momenta zeroed out, time 105199.80 + acceleration/energy drift too large 3.03672198761503 + 10.3252797564581 split increased to 2 itime 526572 + itsplit 1 +Momenta zeroed out, time 105399.80 + acceleration/energy drift too large 4.87387974601489 + 13.2282572659732 split increased to 2 itime 527076 + itsplit 1 + acceleration/energy drift too large 4.31559442324959 + 14.3183198656322 split increased to 2 itime 527158 + itsplit 1 + acceleration/energy drift too large 4.64413839090952 + 26.6017085205133 split increased to 2 itime 527454 + itsplit 1 + acceleration/energy drift too large 3.82367152692751 + 17.1459793934625 split increased to 2 itime 527494 + itsplit 1 +Momenta zeroed out, time 105599.80 +Momenta zeroed out, time 105799.80 + acceleration/energy drift too large 6.39885300516050 + 23.1887126521485 split increased to 2 itime 529260 + itsplit 1 + acceleration/energy drift too large 5.74226957554540 + 22.3285873712704 split increased to 2 itime 529503 + itsplit 1 + acceleration/energy drift too large 4.50764706500478 + 20.8338444565355 split increased to 2 itime 529667 + itsplit 1 + acceleration/energy drift too large 11.2930976273274 + 37.2894028489536 split increased to 2 itime 529904 + itsplit 1 +Velocities reset to random values, time 105999.80 +Momenta zeroed out, time 105999.80 + acceleration/energy drift too large 7.52470830821227 + 16.6032682822642 split increased to 2 itime 530773 + itsplit 1 +Momenta zeroed out, time 106199.80 + acceleration/energy drift too large 5.78391634434472 + 13.0240527246705 split increased to 2 itime 531407 + itsplit 1 + acceleration/energy drift too large 1.54846594578774 + 10.7386035002047 split increased to 2 itime 531992 + itsplit 1 +Momenta zeroed out, time 106399.80 +Momenta zeroed out, time 106599.80 +Momenta zeroed out, time 106799.80 + acceleration/energy drift too large 5.68394835926665 + 21.7232381648696 split increased to 2 itime 534357 + itsplit 1 +Momenta zeroed out, time 106999.80 + acceleration/energy drift too large 10.0100505250094 + 41.9235576024478 split increased to 2 itime 535715 + itsplit 1 + acceleration/energy drift too large 3.60432668963139 + 10.8283847050959 split increased to 2 itime 535758 + itsplit 1 +Momenta zeroed out, time 107199.80 + acceleration/energy drift too large 3.12925962513004 + 14.7918296233445 split increased to 2 itime 536251 + itsplit 1 + acceleration/energy drift too large 3.18967831943169 + 15.8157770881375 split increased to 2 itime 536343 + itsplit 1 +Momenta zeroed out, time 107399.80 +Momenta zeroed out, time 107599.80 + acceleration/energy drift too large 9.22761074075609 + 33.2897013678353 split increased to 2 itime 538499 + itsplit 1 +Momenta zeroed out, time 107799.80 + acceleration/energy drift too large 3.79830308716007 + 11.5765317546417 split increased to 2 itime 539503 + itsplit 1 +Velocities reset to random values, time 107999.80 +Momenta zeroed out, time 107999.80 + acceleration/energy drift too large 6.35761257249823 + 14.8110620239287 split increased to 2 itime 540106 + itsplit 1 + acceleration/energy drift too large 10.0579774848074 + 44.0166687165861 split increased to 2 itime 540208 + itsplit 1 + acceleration/energy drift too large 4.17535610581482 + 14.6041726933315 split increased to 2 itime 540279 + itsplit 1 + acceleration/energy drift too large 3.32408450681114 + 15.6289175765424 split increased to 2 itime 540280 + itsplit 1 + acceleration/energy drift too large 4.27688214951490 + 28.2410355789903 split increased to 2 itime 540767 + itsplit 1 +Momenta zeroed out, time 108199.80 + acceleration/energy drift too large 2.39033468846837 + 12.3314110549900 split increased to 2 itime 541348 + itsplit 1 +Momenta zeroed out, time 108399.80 + acceleration/energy drift too large 2.96223252991253 + 10.3730711485847 split increased to 2 itime 542608 + itsplit 1 + acceleration/energy drift too large 2.14529043135796 + 10.0312415217895 split increased to 2 itime 542682 + itsplit 1 +Momenta zeroed out, time 108599.80 + acceleration/energy drift too large 9.26726829811002 + 46.2032949433847 split increased to 2 itime 543495 + itsplit 1 + acceleration/energy drift too large 4.53123412561782 + 11.5368541024289 split increased to 2 itime 543947 + itsplit 1 +Momenta zeroed out, time 108799.80 + acceleration/energy drift too large 5.55240039124165 + 10.8109020743723 split increased to 2 itime 544163 + itsplit 1 + acceleration/energy drift too large 5.05250243154563 + 24.9075846233108 split increased to 2 itime 544604 + itsplit 1 +Momenta zeroed out, time 108999.80 + acceleration/energy drift too large 4.81250194593498 + 27.2033855450602 split increased to 2 itime 545014 + itsplit 1 + acceleration/energy drift too large 2.79192906348583 + 11.8450555847670 split increased to 2 itime 545447 + itsplit 1 + acceleration/energy drift too large 2.74971333458793 + 12.3849233098120 split increased to 2 itime 545812 + itsplit 1 +Momenta zeroed out, time 109199.80 + acceleration/energy drift too large 2.03140447990950 + 10.8111508279451 split increased to 2 itime 546569 + itsplit 1 + acceleration/energy drift too large 5.77878694131694 + 11.7217619618542 split increased to 2 itime 546938 + itsplit 1 +Momenta zeroed out, time 109399.80 +Momenta zeroed out, time 109599.80 + acceleration/energy drift too large 4.96975442416796 + 22.6290011782098 split increased to 2 itime 548339 + itsplit 1 + acceleration/energy drift too large 3.86801296728848 + 12.2267611328532 split increased to 2 itime 548401 + itsplit 1 +Momenta zeroed out, time 109799.80 + acceleration/energy drift too large 3.70496879636869 + 13.6246398866208 split increased to 2 itime 549103 + itsplit 1 + acceleration/energy drift too large 8.91619372055959 + 47.8493335130642 split increased to 2 itime 549428 + itsplit 1 +Velocities reset to random values, time 109999.80 +Momenta zeroed out, time 109999.80 + acceleration/energy drift too large 3.06985299087557 + 12.7143612593450 split increased to 2 itime 550550 + itsplit 1 +Momenta zeroed out, time 110199.80 + acceleration/energy drift too large 3.18858913444629 + 12.4486279519974 split increased to 2 itime 551491 + itsplit 1 + acceleration/energy drift too large 2.03354743185514 + 10.4738982911256 split increased to 2 itime 551784 + itsplit 1 + acceleration/energy drift too large 7.32783116822346 + 24.0269880075626 split increased to 2 itime 551816 + itsplit 1 +Momenta zeroed out, time 110399.80 + acceleration/energy drift too large 5.45541051863624 + 12.6421014129169 split increased to 2 itime 552626 + itsplit 1 + acceleration/energy drift too large 10.1868116821929 + 64.3715821339630 split increased to 2 itime 552774 + itsplit 1 +Momenta zeroed out, time 110599.80 + acceleration/energy drift too large 3.51535291622981 + 12.7353671667807 split increased to 2 itime 553178 + itsplit 1 + acceleration/energy drift too large 4.61385289965352 + 19.9140581773868 split increased to 2 itime 553238 + itsplit 1 + acceleration/energy drift too large 6.27783280715848 + 13.4980693397691 split increased to 2 itime 553858 + itsplit 1 +Momenta zeroed out, time 110799.80 +Momenta zeroed out, time 110999.80 +Momenta zeroed out, time 111199.80 +Momenta zeroed out, time 111399.80 + acceleration/energy drift too large 4.57979187752633 + 13.3030270869015 split increased to 2 itime 557249 + itsplit 1 +Momenta zeroed out, time 111599.80 +Momenta zeroed out, time 111799.80 + acceleration/energy drift too large 12.0044365959246 + 53.8982878359875 split increased to 2 itime 559540 + itsplit 1 +Velocities reset to random values, time 111999.80 +Momenta zeroed out, time 111999.80 + acceleration/energy drift too large 4.42959589025863 + 16.2252568203842 split increased to 2 itime 560239 + itsplit 1 + acceleration/energy drift too large 2.81314199114810 + 12.7849323515334 split increased to 2 itime 560481 + itsplit 1 +Momenta zeroed out, time 112199.80 + acceleration/energy drift too large 4.81256815288299 + 18.1690731878327 split increased to 2 itime 561557 + itsplit 1 + acceleration/energy drift too large 5.49583222785532 + 15.2242767103298 split increased to 2 itime 561662 + itsplit 1 +Momenta zeroed out, time 112399.80 + acceleration/energy drift too large 6.15311126867427 + 37.5571062243923 split increased to 2 itime 562187 + itsplit 1 +Momenta zeroed out, time 112599.80 +Momenta zeroed out, time 112799.80 +Momenta zeroed out, time 112999.80 + acceleration/energy drift too large 4.89619077752270 + 11.0289644426829 split increased to 2 itime 565256 + itsplit 1 + acceleration/energy drift too large 13.0625928129521 + 57.9715933479719 split increased to 2 itime 565825 + itsplit 1 + acceleration/energy drift too large 6.10436049834962 + 45.5481978090387 split increased to 2 itime 565879 + itsplit 1 +Momenta zeroed out, time 113199.80 +Momenta zeroed out, time 113399.80 + acceleration/energy drift too large 10.6217964539595 + 54.7873152236986 split increased to 2 itime 567255 + itsplit 1 + acceleration/energy drift too large 2.60703497060850 + 13.3541791635681 split increased to 4 itime 567255 + itsplit 2 + acceleration/energy drift too large 4.89703184299120 + 17.7726431748511 split increased to 2 itime 567648 + itsplit 1 + acceleration/energy drift too large 8.40367571869578 + 31.1829106804003 split increased to 2 itime 567938 + itsplit 1 +Momenta zeroed out, time 113599.80 +Momenta zeroed out, time 113799.80 + acceleration/energy drift too large 5.34138770914041 + 16.0938001002574 split increased to 2 itime 569651 + itsplit 1 +Velocities reset to random values, time 113999.80 +Momenta zeroed out, time 113999.80 +Momenta zeroed out, time 114199.80 + acceleration/energy drift too large 6.54234542564097 + 13.0240499490900 split increased to 2 itime 571400 + itsplit 1 + acceleration/energy drift too large 6.71702379835233 + 15.7524611550088 split increased to 2 itime 571551 + itsplit 1 + acceleration/energy drift too large 11.9978657402491 + 58.0107919834440 split increased to 2 itime 571668 + itsplit 1 + acceleration/energy drift too large 3.35348744721824 + 21.2100028503955 split increased to 4 itime 571668 + itsplit 1 +Momenta zeroed out, time 114399.80 + acceleration/energy drift too large 9.26049898166339 + 40.8498027936077 split increased to 2 itime 572448 + itsplit 1 +Momenta zeroed out, time 114599.80 + acceleration/energy drift too large 12.8214819386136 + 70.8279066893393 split increased to 2 itime 573695 + itsplit 1 +Momenta zeroed out, time 114799.80 + acceleration/energy drift too large 4.62826737399179 + 12.2587646201830 split increased to 2 itime 574123 + itsplit 1 +Momenta zeroed out, time 114999.80 + acceleration/energy drift too large 5.52642991776402 + 33.4910446875655 split increased to 2 itime 575953 + itsplit 1 +Momenta zeroed out, time 115199.80 + acceleration/energy drift too large 7.67296783398434 + 80.0451358308016 split increased to 2 itime 576055 + itsplit 1 + acceleration/energy drift too large 10.1882559004742 + 51.0402423234138 split increased to 2 itime 576249 + itsplit 1 + acceleration/energy drift too large 9.46150808256168 + 26.9540888891458 split increased to 2 itime 576250 + itsplit 1 + acceleration/energy drift too large 9.47191180631981 + 31.5099796206197 split increased to 2 itime 576435 + itsplit 1 +Momenta zeroed out, time 115399.80 + acceleration/energy drift too large 10.6063632760500 + 55.0694079881509 split increased to 2 itime 577478 + itsplit 1 + acceleration/energy drift too large 2.74000476862960 + 14.3956395769559 split increased to 2 itime 577881 + itsplit 1 +Momenta zeroed out, time 115599.80 + acceleration/energy drift too large 4.73315316057677 + 23.2033180643368 split increased to 2 itime 578994 + itsplit 1 +Momenta zeroed out, time 115799.80 + acceleration/energy drift too large 4.74690434713925 + 25.0961389174122 split increased to 2 itime 579024 + itsplit 1 + acceleration/energy drift too large 9.43291471925846 + 36.8970555281891 split increased to 2 itime 579202 + itsplit 1 + acceleration/energy drift too large 5.52177552195370 + 20.5105228587849 split increased to 2 itime 579431 + itsplit 1 +Velocities reset to random values, time 115999.80 +Momenta zeroed out, time 115999.80 +Momenta zeroed out, time 116199.80 +Momenta zeroed out, time 116399.80 + acceleration/energy drift too large 4.71043100451394 + 18.6106832042501 split increased to 2 itime 582151 + itsplit 1 + acceleration/energy drift too large 8.36434942682759 + 11.4991623796403 split increased to 2 itime 582531 + itsplit 1 +Momenta zeroed out, time 116599.80 +Momenta zeroed out, time 116799.80 + acceleration/energy drift too large 5.62702211977659 + 29.6593527573708 split increased to 2 itime 584529 + itsplit 1 +Momenta zeroed out, time 116999.80 + acceleration/energy drift too large 4.31219001292136 + 11.4585651295697 split increased to 2 itime 585216 + itsplit 1 +Momenta zeroed out, time 117199.80 +Momenta zeroed out, time 117399.80 + acceleration/energy drift too large 2.81059122223703 + 15.3100901354431 split increased to 2 itime 587067 + itsplit 1 + acceleration/energy drift too large 3.71824148951705 + 13.6142396625640 split increased to 2 itime 587399 + itsplit 1 +Momenta zeroed out, time 117599.80 + acceleration/energy drift too large 4.61933568564484 + 20.7540362158643 split increased to 2 itime 588153 + itsplit 1 + acceleration/energy drift too large 5.27289782065392 + 13.8720535460386 split increased to 2 itime 588989 + itsplit 1 +Momenta zeroed out, time 117799.80 + acceleration/energy drift too large 4.45588900937046 + 14.4497834007093 split increased to 2 itime 589095 + itsplit 1 + acceleration/energy drift too large 5.81823139126607 + 13.2851000194328 split increased to 2 itime 589730 + itsplit 1 + acceleration/energy drift too large 7.55231271701450 + 19.5721343075093 split increased to 2 itime 589775 + itsplit 1 +Velocities reset to random values, time 117999.80 +Momenta zeroed out, time 117999.80 + acceleration/energy drift too large 11.0943855984769 + 65.9646227407425 split increased to 2 itime 590156 + itsplit 1 + acceleration/energy drift too large 3.43422177021875 + 10.4985479683936 split increased to 2 itime 590237 + itsplit 1 + acceleration/energy drift too large 4.24235045223918 + 11.8755617165715 split increased to 2 itime 590780 + itsplit 1 + acceleration/energy drift too large 3.96882040549326 + 11.3830133700279 split increased to 2 itime 590852 + itsplit 1 +Momenta zeroed out, time 118199.80 + acceleration/energy drift too large 2.48139049060116 + 12.0255540389820 split increased to 2 itime 591942 + itsplit 1 +Momenta zeroed out, time 118399.80 + acceleration/energy drift too large 5.09384819309565 + 15.0453564959984 split increased to 2 itime 592042 + itsplit 1 + acceleration/energy drift too large 5.24933689006821 + 33.3914374106147 split increased to 2 itime 592399 + itsplit 1 + acceleration/energy drift too large 3.24228410851154 + 11.8532285082636 split increased to 2 itime 592400 + itsplit 1 +Momenta zeroed out, time 118599.80 + acceleration/energy drift too large 8.55078332961366 + 31.9221422565190 split increased to 2 itime 593282 + itsplit 1 +Momenta zeroed out, time 118799.80 + acceleration/energy drift too large 6.96349574816310 + 12.9248633487191 split increased to 2 itime 594393 + itsplit 1 +Momenta zeroed out, time 118999.80 + acceleration/energy drift too large 7.61334751619146 + 13.3307287143266 split increased to 2 itime 595118 + itsplit 1 + acceleration/energy drift too large 5.35604377651601 + 29.4222182274160 split increased to 2 itime 595753 + itsplit 1 +Momenta zeroed out, time 119199.80 + acceleration/energy drift too large 4.43362590286771 + 13.0093471391956 split increased to 2 itime 596632 + itsplit 1 + acceleration/energy drift too large 5.00653623033554 + 23.2994267014928 split increased to 2 itime 596833 + itsplit 1 + acceleration/energy drift too large 6.93668219531639 + 26.1799379024133 split increased to 2 itime 596972 + itsplit 1 +Momenta zeroed out, time 119399.80 + acceleration/energy drift too large 2.85866305259417 + 10.7852814537247 split increased to 2 itime 597242 + itsplit 1 + acceleration/energy drift too large 5.46798430441412 + 24.0290871782557 split increased to 2 itime 597252 + itsplit 1 + acceleration/energy drift too large 5.36352944601157 + 28.2791564863276 split increased to 2 itime 597261 + itsplit 1 + acceleration/energy drift too large 4.47178196269295 + 10.9752175892414 split increased to 2 itime 597795 + itsplit 1 +Momenta zeroed out, time 119599.80 +Momenta zeroed out, time 119799.80 + acceleration/energy drift too large 9.67723357630315 + 42.8926725286138 split increased to 2 itime 599277 + itsplit 1 +Velocities reset to random values, time 119999.80 +Momenta zeroed out, time 119999.80 + acceleration/energy drift too large 2.55319959036860 + 13.5338841933186 split increased to 2 itime 600970 + itsplit 1 +Momenta zeroed out, time 120199.80 +Momenta zeroed out, time 120399.80 + acceleration/energy drift too large 5.53101981721584 + 14.1637920154519 split increased to 2 itime 602673 + itsplit 1 +Momenta zeroed out, time 120599.80 + acceleration/energy drift too large 3.17509843991875 + 10.8937257901329 split increased to 2 itime 603849 + itsplit 1 +Momenta zeroed out, time 120799.80 + acceleration/energy drift too large 6.97537741892771 + 22.5430539881985 split increased to 2 itime 604080 + itsplit 1 + acceleration/energy drift too large 3.85523330785681 + 17.0613758645194 split increased to 2 itime 604237 + itsplit 1 + acceleration/energy drift too large 3.33851117495161 + 12.6034438046191 split increased to 2 itime 604325 + itsplit 1 + acceleration/energy drift too large 5.24015612273026 + 24.4812893208184 split increased to 2 itime 604611 + itsplit 1 + acceleration/energy drift too large 4.37280072611699 + 20.7081997040893 split increased to 2 itime 604718 + itsplit 1 + acceleration/energy drift too large 9.54843582191015 + 21.6420952275812 split increased to 2 itime 604815 + itsplit 1 +Momenta zeroed out, time 120999.80 +Momenta zeroed out, time 121199.80 +Momenta zeroed out, time 121399.80 +Momenta zeroed out, time 121599.80 + acceleration/energy drift too large 3.08244381952080 + 13.2442480014255 split increased to 2 itime 608657 + itsplit 1 +Momenta zeroed out, time 121799.80 +Velocities reset to random values, time 121999.80 +Momenta zeroed out, time 121999.80 + acceleration/energy drift too large 3.42174979375758 + 15.4130505921482 split increased to 2 itime 610275 + itsplit 1 +Momenta zeroed out, time 122199.80 + acceleration/energy drift too large 4.04026738662091 + 12.0518434382064 split increased to 2 itime 611218 + itsplit 1 + acceleration/energy drift too large 12.4308222981770 + 64.1112529914160 split increased to 2 itime 611545 + itsplit 1 + acceleration/energy drift too large 16.3947070478668 + 100.280089076228 split increased to 2 itime 611844 + itsplit 1 +Momenta zeroed out, time 122399.80 + acceleration/energy drift too large 5.75765159279321 + 17.2194840652501 split increased to 2 itime 612053 + itsplit 1 +Momenta zeroed out, time 122599.80 +Momenta zeroed out, time 122799.80 +Momenta zeroed out, time 122999.80 + acceleration/energy drift too large 5.90989757554077 + 16.0203744488247 split increased to 2 itime 615013 + itsplit 1 + acceleration/energy drift too large 6.24259444326937 + 16.3843198523721 split increased to 2 itime 615072 + itsplit 1 + acceleration/energy drift too large 11.2157133566311 + 45.1326222125551 split increased to 2 itime 615135 + itsplit 1 + acceleration/energy drift too large 2.97691662097284 + 12.8048756495319 split increased to 2 itime 615180 + itsplit 1 + acceleration/energy drift too large 6.07575682898135 + 22.2813625073401 split increased to 2 itime 615226 + itsplit 1 + acceleration/energy drift too large 5.14838362466169 + 17.0290179992479 split increased to 2 itime 615996 + itsplit 1 +Momenta zeroed out, time 123199.80 + acceleration/energy drift too large 5.87718003311410 + 16.2743855223778 split increased to 2 itime 616291 + itsplit 1 + acceleration/energy drift too large 4.86314537152911 + 17.6267633635713 split increased to 2 itime 616336 + itsplit 1 + acceleration/energy drift too large 2.18646954983728 + 12.1672974890250 split increased to 2 itime 616532 + itsplit 1 +Momenta zeroed out, time 123399.80 + acceleration/energy drift too large 2.99901785642159 + 10.8232527878864 split increased to 2 itime 617061 + itsplit 1 +Momenta zeroed out, time 123599.80 + acceleration/energy drift too large 1.43670301242690 + 14.6593529848084 split increased to 2 itime 618970 + itsplit 1 +Momenta zeroed out, time 123799.80 + acceleration/energy drift too large 12.1160431283961 + 64.9816048402280 split increased to 2 itime 619097 + itsplit 1 + acceleration/energy drift too large 2.70352819349052 + 13.9556543338458 split increased to 4 itime 619097 + itsplit 2 + acceleration/energy drift too large 3.83714786306194 + 14.6049825096885 split increased to 2 itime 619607 + itsplit 1 +Velocities reset to random values, time 123999.80 +Momenta zeroed out, time 123999.80 + acceleration/energy drift too large 6.30051199201995 + 22.4982770484083 split increased to 2 itime 620699 + itsplit 1 +Momenta zeroed out, time 124199.80 + acceleration/energy drift too large 3.58965897510962 + 13.8284988574927 split increased to 2 itime 621343 + itsplit 1 +Momenta zeroed out, time 124399.80 + acceleration/energy drift too large 4.48131812656396 + 27.0768214309885 split increased to 2 itime 622689 + itsplit 1 +Momenta zeroed out, time 124599.80 + acceleration/energy drift too large 12.4577969801276 + 53.2746717648364 split increased to 2 itime 623221 + itsplit 1 + acceleration/energy drift too large 2.80623240820490 + 11.9004244335076 split increased to 2 itime 623491 + itsplit 1 +Momenta zeroed out, time 124799.80 + acceleration/energy drift too large 3.67333630966199 + 14.3635031218783 split increased to 2 itime 624853 + itsplit 1 + acceleration/energy drift too large 5.35742017290981 + 11.5586669682465 split increased to 2 itime 624887 + itsplit 1 +Momenta zeroed out, time 124999.80 +Momenta zeroed out, time 125199.80 + acceleration/energy drift too large 10.5682796593994 + 51.0102473066658 split increased to 2 itime 626817 + itsplit 1 +Momenta zeroed out, time 125399.80 + acceleration/energy drift too large 6.06568566098593 + 15.1491871289085 split increased to 2 itime 627348 + itsplit 1 + acceleration/energy drift too large 3.08595442954515 + 15.6741667978365 split increased to 2 itime 627723 + itsplit 1 +Momenta zeroed out, time 125599.80 + acceleration/energy drift too large 4.70740620700208 + 16.8312703047373 split increased to 2 itime 628562 + itsplit 1 + acceleration/energy drift too large 2.79844159765134 + 13.0822957111288 split increased to 2 itime 628895 + itsplit 1 +Momenta zeroed out, time 125799.80 +Velocities reset to random values, time 125999.80 +Momenta zeroed out, time 125999.80 + acceleration/energy drift too large 1.66008855228386 + 10.4899234173671 split increased to 2 itime 630506 + itsplit 1 +Momenta zeroed out, time 126199.80 + acceleration/energy drift too large 3.83337698860432 + 17.3007726082995 split increased to 2 itime 631275 + itsplit 1 +Momenta zeroed out, time 126399.80 + acceleration/energy drift too large 2.99802167410973 + 13.4186871738893 split increased to 2 itime 632182 + itsplit 1 +Momenta zeroed out, time 126599.80 + acceleration/energy drift too large 4.48928298356976 + 16.3369461101641 split increased to 2 itime 633390 + itsplit 1 + acceleration/energy drift too large 1.96461921475704 + 15.7592485876672 split increased to 4 itime 633390 + itsplit 1 + acceleration/energy drift too large 5.38037820775619 + 20.2978003290943 split increased to 2 itime 633443 + itsplit 1 + acceleration/energy drift too large 11.6558995568027 + 61.6837856837054 split increased to 2 itime 633497 + itsplit 1 + acceleration/energy drift too large 5.80191219466815 + 24.0686740817239 split increased to 2 itime 633524 + itsplit 1 +Momenta zeroed out, time 126799.80 + acceleration/energy drift too large 4.33505569024506 + 10.1526570502528 split increased to 2 itime 634408 + itsplit 1 + acceleration/energy drift too large 4.74431851799125 + 13.1836853918968 split increased to 2 itime 634481 + itsplit 1 + acceleration/energy drift too large 5.60158867098976 + 14.3456100038163 split increased to 2 itime 634500 + itsplit 1 + acceleration/energy drift too large 6.56275112502737 + 10.1492967680051 split increased to 2 itime 634781 + itsplit 1 +Momenta zeroed out, time 126999.80 + acceleration/energy drift too large 5.24350004565879 + 34.5657524242251 split increased to 2 itime 635245 + itsplit 1 + acceleration/energy drift too large 4.65528722065077 + 19.6386351512683 split increased to 2 itime 635340 + itsplit 1 + acceleration/energy drift too large 2.94766003392461 + 11.3434112201336 split increased to 2 itime 635663 + itsplit 1 + acceleration/energy drift too large 5.76488750699726 + 31.5714810264383 split increased to 2 itime 635798 + itsplit 1 + acceleration/energy drift too large 4.37037360647351 + 23.1074608248840 split increased to 2 itime 635930 + itsplit 1 +Momenta zeroed out, time 127199.80 + acceleration/energy drift too large 4.88183827157634 + 22.7278452702785 split increased to 2 itime 636622 + itsplit 1 + acceleration/energy drift too large 5.51014079459150 + 12.4047918057497 split increased to 2 itime 636812 + itsplit 1 + acceleration/energy drift too large 6.45182506049493 + 11.4756750485969 split increased to 2 itime 636889 + itsplit 1 +Momenta zeroed out, time 127399.80 +Momenta zeroed out, time 127599.80 + acceleration/energy drift too large 3.35231441332128 + 28.1317449924926 split increased to 2 itime 638000 + itsplit 1 + acceleration/energy drift too large 4.51899125271851 + 13.1695090927789 split increased to 2 itime 638068 + itsplit 1 + acceleration/energy drift too large 3.19346210533244 + 26.5272994102786 split increased to 2 itime 638107 + itsplit 1 + acceleration/energy drift too large 5.69505002351715 + 20.1468518254394 split increased to 2 itime 638503 + itsplit 1 +Momenta zeroed out, time 127799.80 + acceleration/energy drift too large 6.27144013492486 + 14.4299537068817 split increased to 2 itime 639821 + itsplit 1 +Velocities reset to random values, time 127999.80 +Momenta zeroed out, time 127999.80 + acceleration/energy drift too large 4.61870676169527 + 10.0519925374292 split increased to 2 itime 640455 + itsplit 1 +Momenta zeroed out, time 128199.80 + acceleration/energy drift too large 4.84391726639270 + 16.3753180693188 split increased to 2 itime 641884 + itsplit 1 +Momenta zeroed out, time 128399.80 + acceleration/energy drift too large 2.82476074009516 + 14.0243518738152 split increased to 2 itime 642460 + itsplit 1 +Momenta zeroed out, time 128599.80 + acceleration/energy drift too large 4.74124557456133 + 20.4658263047770 split increased to 2 itime 643006 + itsplit 1 + acceleration/energy drift too large 4.13779425514188 + 12.5530933319248 split increased to 2 itime 643037 + itsplit 1 + acceleration/energy drift too large 3.23897062285962 + 11.9637849795267 split increased to 2 itime 643038 + itsplit 1 + acceleration/energy drift too large 4.61285105685145 + 11.3283448027501 split increased to 2 itime 643294 + itsplit 1 +Momenta zeroed out, time 128799.80 + acceleration/energy drift too large 8.25661612962660 + 28.0273641229060 split increased to 2 itime 644781 + itsplit 1 +Momenta zeroed out, time 128999.80 + acceleration/energy drift too large 4.44998676298372 + 15.8891750449373 split increased to 2 itime 645563 + itsplit 1 +Momenta zeroed out, time 129199.80 + acceleration/energy drift too large 4.67081737574927 + 10.1425371499505 split increased to 2 itime 646524 + itsplit 1 +Momenta zeroed out, time 129399.80 + acceleration/energy drift too large 4.58053192385453 + 20.4394203407305 split increased to 2 itime 647466 + itsplit 1 +Momenta zeroed out, time 129599.80 +Momenta zeroed out, time 129799.80 + acceleration/energy drift too large 11.0844082398401 + 59.7658547204791 split increased to 2 itime 649016 + itsplit 1 + acceleration/energy drift too large 8.10208482892385 + 24.1332293349203 split increased to 2 itime 649415 + itsplit 1 + acceleration/energy drift too large 7.91688123601666 + 21.8437970221871 split increased to 2 itime 649785 + itsplit 1 +Velocities reset to random values, time 129999.80 +Momenta zeroed out, time 129999.80 +Momenta zeroed out, time 130199.80 +Momenta zeroed out, time 130399.80 + acceleration/energy drift too large 2.09082791673943 + 17.1218522378159 split increased to 2 itime 652376 + itsplit 1 + acceleration/energy drift too large 5.17040182038361 + 11.5975120882738 split increased to 2 itime 652661 + itsplit 1 +Momenta zeroed out, time 130599.80 + acceleration/energy drift too large 6.54013033560011 + 27.9088834824816 split increased to 2 itime 653060 + itsplit 1 + acceleration/energy drift too large 4.06918343068700 + 18.8666234004882 split increased to 2 itime 653570 + itsplit 1 + acceleration/energy drift too large 6.39173254983741 + 42.8857999975083 split increased to 2 itime 653780 + itsplit 1 +Momenta zeroed out, time 130799.80 +Momenta zeroed out, time 130999.80 + acceleration/energy drift too large 16.6755285302889 + 110.811945212404 split increased to 2 itime 655507 + itsplit 1 + acceleration/energy drift too large 7.37395822107507 + 17.8887146527283 split increased to 2 itime 655831 + itsplit 1 +Momenta zeroed out, time 131199.80 + acceleration/energy drift too large 4.93565625724194 + 19.2508878521922 split increased to 2 itime 656313 + itsplit 1 + acceleration/energy drift too large 6.40727669062909 + 21.2161160995280 split increased to 2 itime 656949 + itsplit 1 +Momenta zeroed out, time 131399.80 + acceleration/energy drift too large 2.79289123883141 + 13.8820319958428 split increased to 2 itime 657523 + itsplit 1 + acceleration/energy drift too large 4.23570318298973 + 21.2031195606365 split increased to 2 itime 657728 + itsplit 1 +Momenta zeroed out, time 131599.80 +Momenta zeroed out, time 131799.80 + acceleration/energy drift too large 3.88295922571278 + 16.8716896218017 split increased to 2 itime 659174 + itsplit 1 + acceleration/energy drift too large 3.85960687403784 + 21.6600235005263 split increased to 2 itime 659261 + itsplit 1 + acceleration/energy drift too large 4.65265453661198 + 12.6612360285632 split increased to 2 itime 659720 + itsplit 1 +Velocities reset to random values, time 131999.80 +Momenta zeroed out, time 131999.80 +Momenta zeroed out, time 132199.80 + acceleration/energy drift too large 2.96277211748853 + 10.5861347338201 split increased to 2 itime 661463 + itsplit 1 + acceleration/energy drift too large 2.66013739860379 + 10.1732042193918 split increased to 2 itime 661469 + itsplit 1 + acceleration/energy drift too large 2.52584326452371 + 10.9266846001859 split increased to 2 itime 661481 + itsplit 1 + acceleration/energy drift too large 3.01794048290045 + 10.0642869461094 split increased to 2 itime 661483 + itsplit 1 + acceleration/energy drift too large 1.21680172909544 + 15.5127122524001 split increased to 2 itime 661487 + itsplit 1 + acceleration/energy drift too large 3.36607302978986 + 21.2880498447745 split increased to 2 itime 661488 + itsplit 1 + acceleration/energy drift too large 2.42057704806505 + 10.8707116123726 split increased to 2 itime 661490 + itsplit 1 + acceleration/energy drift too large 2.98360863138777 + 10.6630874755513 split increased to 2 itime 661616 + itsplit 1 + acceleration/energy drift too large 3.24898843397342 + 10.0833624534817 split increased to 2 itime 661666 + itsplit 1 +Momenta zeroed out, time 132399.80 + acceleration/energy drift too large 2.26562294071510 + 13.9182151446820 split increased to 2 itime 662326 + itsplit 1 + acceleration/energy drift too large 9.93376171564262 + 64.2878446009376 split increased to 2 itime 662400 + itsplit 1 + acceleration/energy drift too large 2.30099762423068 + 22.6676385062174 split increased to 2 itime 662401 + itsplit 1 +Momenta zeroed out, time 132599.80 + acceleration/energy drift too large 10.7037538607823 + 53.6863346691434 split increased to 2 itime 663616 + itsplit 1 + acceleration/energy drift too large 8.80535426311819 + 35.0053171676343 split increased to 2 itime 663858 + itsplit 1 +Momenta zeroed out, time 132799.80 + acceleration/energy drift too large 5.47124277393825 + 32.9209438408857 split increased to 2 itime 664482 + itsplit 1 + acceleration/energy drift too large 3.40708420672420 + 10.4543536920119 split increased to 2 itime 664514 + itsplit 1 + acceleration/energy drift too large 6.62429314617783 + 31.1426603910204 split increased to 2 itime 664915 + itsplit 1 +Momenta zeroed out, time 132999.80 + acceleration/energy drift too large 6.53602912661594 + 29.1820730357649 split increased to 2 itime 665729 + itsplit 1 + acceleration/energy drift too large 3.08519146931691 + 19.1536327810956 split increased to 2 itime 665760 + itsplit 1 + acceleration/energy drift too large 4.69824836029223 + 33.2342710460518 split increased to 2 itime 665817 + itsplit 1 +Momenta zeroed out, time 133199.80 + acceleration/energy drift too large 3.91931289361582 + 11.4425485485262 split increased to 2 itime 666171 + itsplit 1 + acceleration/energy drift too large 4.48846725328662 + 13.7611858421672 split increased to 2 itime 666488 + itsplit 1 +Momenta zeroed out, time 133399.80 + acceleration/energy drift too large 9.33774688531354 + 38.4611618734562 split increased to 2 itime 667181 + itsplit 1 + acceleration/energy drift too large 4.76510506152191 + 13.0297971683094 split increased to 2 itime 667705 + itsplit 1 +Momenta zeroed out, time 133599.80 +Momenta zeroed out, time 133799.80 +Velocities reset to random values, time 133999.80 +Momenta zeroed out, time 133999.80 + acceleration/energy drift too large 5.84165691871513 + 11.8358712666092 split increased to 2 itime 670421 + itsplit 1 +Momenta zeroed out, time 134199.80 + acceleration/energy drift too large 5.28328313095903 + 12.6221403836473 split increased to 2 itime 671359 + itsplit 1 + acceleration/energy drift too large 3.85183734480275 + 10.1490429352411 split increased to 2 itime 671689 + itsplit 1 + acceleration/energy drift too large 5.98848535389195 + 22.2614956490478 split increased to 2 itime 671692 + itsplit 1 +Momenta zeroed out, time 134399.80 + acceleration/energy drift too large 3.96363385437111 + 16.8226301587993 split increased to 2 itime 672781 + itsplit 1 +Momenta zeroed out, time 134599.80 + acceleration/energy drift too large 4.66136928788472 + 11.3947331928325 split increased to 2 itime 673184 + itsplit 1 + acceleration/energy drift too large 6.17429918051255 + 14.5186447231838 split increased to 2 itime 673412 + itsplit 1 + acceleration/energy drift too large 3.24376169866015 + 18.4307026702759 split increased to 2 itime 673639 + itsplit 1 +Momenta zeroed out, time 134799.80 + acceleration/energy drift too large 10.4897187130700 + 46.4876661412361 split increased to 2 itime 674594 + itsplit 1 + acceleration/energy drift too large 5.52628525690262 + 23.3085108734455 split increased to 2 itime 674721 + itsplit 1 +Momenta zeroed out, time 134999.80 +Momenta zeroed out, time 135199.80 +Momenta zeroed out, time 135399.80 + acceleration/energy drift too large 4.32720113742363 + 12.6537874998469 split increased to 2 itime 677396 + itsplit 1 +Momenta zeroed out, time 135599.80 + acceleration/energy drift too large 6.47121531957945 + 15.7577587399304 split increased to 2 itime 678265 + itsplit 1 + acceleration/energy drift too large 2.61590485369641 + 16.9192878913607 split increased to 2 itime 678541 + itsplit 1 + acceleration/energy drift too large 3.62568299709933 + 28.2132521128516 split increased to 2 itime 678616 + itsplit 1 + acceleration/energy drift too large 5.72718993394393 + 20.3344181784983 split increased to 2 itime 678918 + itsplit 1 +Momenta zeroed out, time 135799.80 + acceleration/energy drift too large 3.69702568575237 + 12.1709741041726 split increased to 2 itime 679268 + itsplit 1 +Velocities reset to random values, time 135999.80 +Momenta zeroed out, time 135999.80 + acceleration/energy drift too large 5.34608409422749 + 22.2975058755244 split increased to 2 itime 680659 + itsplit 1 +Momenta zeroed out, time 136199.80 +Momenta zeroed out, time 136399.80 +Momenta zeroed out, time 136599.80 + acceleration/energy drift too large 12.1358060442178 + 53.4519703896803 split increased to 2 itime 683617 + itsplit 1 + acceleration/energy drift too large 2.48080647615029 + 10.0594490435478 split increased to 4 itime 683617 + itsplit 1 +Momenta zeroed out, time 136799.80 + acceleration/energy drift too large 3.80316396901934 + 16.6082780658856 split increased to 2 itime 684369 + itsplit 1 + acceleration/energy drift too large 4.83409787092641 + 28.7327093297598 split increased to 2 itime 684838 + itsplit 1 +Momenta zeroed out, time 136999.80 + acceleration/energy drift too large 5.45920086891908 + 19.7532032183178 split increased to 2 itime 685368 + itsplit 1 + acceleration/energy drift too large 3.03553762296351 + 18.2342674862872 split increased to 2 itime 685600 + itsplit 1 + acceleration/energy drift too large 2.70556459487979 + 14.8917974580284 split increased to 2 itime 685767 + itsplit 1 +Momenta zeroed out, time 137199.80 +Momenta zeroed out, time 137399.80 + acceleration/energy drift too large 5.18829631423938 + 14.6998393756239 split increased to 2 itime 687270 + itsplit 1 +Momenta zeroed out, time 137599.80 + acceleration/energy drift too large 3.60825937592624 + 18.1814135737634 split increased to 2 itime 688612 + itsplit 1 +Momenta zeroed out, time 137799.80 + acceleration/energy drift too large 4.05286395818053 + 10.5414025567715 split increased to 2 itime 689926 + itsplit 1 +Velocities reset to random values, time 137999.80 +Momenta zeroed out, time 137999.80 + acceleration/energy drift too large 10.4995965802156 + 48.6912997238367 split increased to 2 itime 690349 + itsplit 1 + acceleration/energy drift too large 2.42098081386778 + 10.4336230516758 split increased to 4 itime 690349 + itsplit 1 + acceleration/energy drift too large 4.45522051290720 + 12.0345403993276 split increased to 2 itime 690441 + itsplit 1 + acceleration/energy drift too large 5.55155636789760 + 32.7047027012441 split increased to 2 itime 690617 + itsplit 1 +Momenta zeroed out, time 138199.80 +Momenta zeroed out, time 138399.80 + acceleration/energy drift too large 1.66865838190506 + 13.4576042560221 split increased to 2 itime 692059 + itsplit 1 + acceleration/energy drift too large 4.68717597138907 + 14.0008521264916 split increased to 2 itime 692073 + itsplit 1 + acceleration/energy drift too large 2.10656832083703 + 10.9494670043858 split increased to 2 itime 692500 + itsplit 1 + acceleration/energy drift too large 2.73564786092707 + 15.3347606491152 split increased to 2 itime 692501 + itsplit 1 + acceleration/energy drift too large 5.50413028474547 + 14.2034182995525 split increased to 2 itime 692825 + itsplit 1 +Momenta zeroed out, time 138599.80 + acceleration/energy drift too large 8.56065289909470 + 37.4746770734171 split increased to 2 itime 693107 + itsplit 1 + acceleration/energy drift too large 4.49334422806315 + 29.6746560187756 split increased to 2 itime 693251 + itsplit 1 +Momenta zeroed out, time 138799.80 + acceleration/energy drift too large 5.36070985883477 + 32.9940438909656 split increased to 2 itime 694223 + itsplit 1 +Momenta zeroed out, time 138999.80 + acceleration/energy drift too large 8.64906206775005 + 33.8201156806784 split increased to 2 itime 695517 + itsplit 1 + acceleration/energy drift too large 4.81402929786594 + 11.5108562646406 split increased to 2 itime 695518 + itsplit 1 + acceleration/energy drift too large 5.99173077824868 + 15.7939586309312 split increased to 2 itime 695800 + itsplit 1 + acceleration/energy drift too large 4.74341831627056 + 27.9197245339961 split increased to 2 itime 695801 + itsplit 1 + acceleration/energy drift too large 3.63258104124126 + 13.2168540588498 split increased to 2 itime 695880 + itsplit 1 + acceleration/energy drift too large 6.23729487427431 + 14.2441488705109 split increased to 2 itime 695885 + itsplit 1 +Momenta zeroed out, time 139199.80 + acceleration/energy drift too large 2.60899774897101 + 10.5904424745000 split increased to 2 itime 696052 + itsplit 1 +Momenta zeroed out, time 139399.80 + acceleration/energy drift too large 9.79570542782152 + 49.7796526144121 split increased to 2 itime 697151 + itsplit 1 + acceleration/energy drift too large 2.45935643489328 + 12.4573808397480 split increased to 4 itime 697151 + itsplit 2 +Momenta zeroed out, time 139599.80 + acceleration/energy drift too large 3.21764525161972 + 13.3031925975677 split increased to 2 itime 698388 + itsplit 1 + acceleration/energy drift too large 4.36665738085892 + 13.2245983118318 split increased to 2 itime 698494 + itsplit 1 + acceleration/energy drift too large 4.82445001489225 + 20.6070064696876 split increased to 2 itime 698807 + itsplit 1 +Momenta zeroed out, time 139799.80 + acceleration/energy drift too large 2.64201354829540 + 11.1840469283812 split increased to 2 itime 699747 + itsplit 1 +Velocities reset to random values, time 139999.80 +Momenta zeroed out, time 139999.80 + acceleration/energy drift too large 9.42278807557157 + 42.6505610870715 split increased to 2 itime 700020 + itsplit 1 + acceleration/energy drift too large 5.22675729380401 + 26.4357233748571 split increased to 2 itime 700728 + itsplit 1 +Momenta zeroed out, time 140199.80 +Momenta zeroed out, time 140399.80 +Momenta zeroed out, time 140599.80 + acceleration/energy drift too large 6.89237747817104 + 11.9499120563532 split increased to 2 itime 703050 + itsplit 1 + acceleration/energy drift too large 5.71730321498152 + 11.3988891515773 split increased to 2 itime 703070 + itsplit 1 + acceleration/energy drift too large 6.39166666277706 + 10.3589353827171 split increased to 2 itime 703082 + itsplit 1 + acceleration/energy drift too large 4.51523933919250 + 13.2609756430848 split increased to 2 itime 703805 + itsplit 1 +Momenta zeroed out, time 140799.80 + acceleration/energy drift too large 4.40840811433740 + 18.6648571600618 split increased to 2 itime 704241 + itsplit 1 + acceleration/energy drift too large 6.61943531206933 + 18.0384317146478 split increased to 2 itime 704708 + itsplit 1 +Momenta zeroed out, time 140999.80 +Momenta zeroed out, time 141199.80 + acceleration/energy drift too large 2.33133391762812 + 14.4236859608535 split increased to 2 itime 706840 + itsplit 1 +Momenta zeroed out, time 141399.80 + acceleration/energy drift too large 5.92363940350402 + 27.4078129498909 split increased to 2 itime 707154 + itsplit 1 +Momenta zeroed out, time 141599.80 + acceleration/energy drift too large 8.75793426479428 + 36.3076363597358 split increased to 2 itime 708396 + itsplit 1 + acceleration/energy drift too large 5.18349378328326 + 13.3622806533314 split increased to 2 itime 708720 + itsplit 1 +Momenta zeroed out, time 141799.80 + acceleration/energy drift too large 3.82037154879493 + 10.0966850377662 split increased to 2 itime 709935 + itsplit 1 +Velocities reset to random values, time 141999.80 +Momenta zeroed out, time 141999.80 +Momenta zeroed out, time 142199.80 + acceleration/energy drift too large 8.32986474579448 + 28.5043564573851 split increased to 2 itime 711413 + itsplit 1 + acceleration/energy drift too large 4.04707320552084 + 14.2444473224014 split increased to 2 itime 711636 + itsplit 1 +Momenta zeroed out, time 142399.80 + acceleration/energy drift too large 2.42329275335301 + 13.3179596064689 split increased to 2 itime 712073 + itsplit 1 + acceleration/energy drift too large 4.00172860588490 + 30.2166291596032 split increased to 2 itime 712752 + itsplit 1 + acceleration/energy drift too large 5.79907976077181 + 38.3830185277055 split increased to 2 itime 712811 + itsplit 1 +Momenta zeroed out, time 142599.80 +Momenta zeroed out, time 142799.80 + acceleration/energy drift too large 7.93953744835615 + 24.4085470991994 split increased to 2 itime 714279 + itsplit 1 + acceleration/energy drift too large 3.16501591455635 + 21.4417684386297 split increased to 2 itime 714280 + itsplit 1 + acceleration/energy drift too large 5.70355623949254 + 22.4384193971592 split increased to 2 itime 714366 + itsplit 1 +Momenta zeroed out, time 142999.80 + acceleration/energy drift too large 3.92640364971017 + 13.8774772287018 split increased to 2 itime 715475 + itsplit 1 + acceleration/energy drift too large 5.37977754992938 + 15.2052534776895 split increased to 2 itime 715547 + itsplit 1 + acceleration/energy drift too large 3.90657184243363 + 10.6124505532358 split increased to 2 itime 715548 + itsplit 1 +Momenta zeroed out, time 143199.80 + acceleration/energy drift too large 3.61905121579948 + 11.7253260804488 split increased to 2 itime 716950 + itsplit 1 +Momenta zeroed out, time 143399.80 +Momenta zeroed out, time 143599.80 + acceleration/energy drift too large 5.71716440468671 + 11.8097313164410 split increased to 2 itime 718131 + itsplit 1 +Momenta zeroed out, time 143799.80 + acceleration/energy drift too large 6.97416860056757 + 33.7082759352774 split increased to 2 itime 719368 + itsplit 1 + acceleration/energy drift too large 4.94511869436802 + 14.2413320590707 split increased to 2 itime 719780 + itsplit 1 +Velocities reset to random values, time 143999.80 +Momenta zeroed out, time 143999.80 +Momenta zeroed out, time 144199.80 + acceleration/energy drift too large 3.52226810163005 + 28.7353736138224 split increased to 2 itime 721226 + itsplit 1 + acceleration/energy drift too large 4.71774654792630 + 10.8251584177591 split increased to 2 itime 721254 + itsplit 1 + acceleration/energy drift too large 14.6509165863247 + 95.0011284947630 split increased to 2 itime 721636 + itsplit 1 + acceleration/energy drift too large 7.04201728152803 + 25.4816955154378 split increased to 2 itime 721908 + itsplit 1 +Momenta zeroed out, time 144399.80 +Momenta zeroed out, time 144599.80 + acceleration/energy drift too large 4.73855532841293 + 18.6572813280986 split increased to 2 itime 723288 + itsplit 1 + acceleration/energy drift too large 4.52119376281697 + 20.0772741390918 split increased to 2 itime 723627 + itsplit 1 + acceleration/energy drift too large 4.47335993973238 + 10.4918029271148 split increased to 2 itime 723750 + itsplit 1 +Momenta zeroed out, time 144799.80 + acceleration/energy drift too large 4.56462204897847 + 15.7033412663040 split increased to 2 itime 724797 + itsplit 1 +Momenta zeroed out, time 144999.80 + acceleration/energy drift too large 5.49750503029445 + 10.4001065145513 split increased to 2 itime 725124 + itsplit 1 +Momenta zeroed out, time 145199.80 + acceleration/energy drift too large 5.76297051344403 + 11.3054661177355 split increased to 2 itime 726580 + itsplit 1 +Momenta zeroed out, time 145399.80 +Momenta zeroed out, time 145599.80 +Momenta zeroed out, time 145799.80 + acceleration/energy drift too large 5.24954427379742 + 11.4625295583967 split increased to 2 itime 729002 + itsplit 1 + acceleration/energy drift too large 5.20908864076156 + 10.2370975193363 split increased to 2 itime 729189 + itsplit 1 + acceleration/energy drift too large 5.88005029011868 + 44.5960430034284 split increased to 2 itime 729204 + itsplit 1 +Velocities reset to random values, time 145999.80 +Momenta zeroed out, time 145999.80 +Momenta zeroed out, time 146199.80 + acceleration/energy drift too large 4.05174358876579 + 11.1174606900597 split increased to 2 itime 731440 + itsplit 1 + acceleration/energy drift too large 10.3560923162803 + 43.4603380021307 split increased to 2 itime 731737 + itsplit 1 +Momenta zeroed out, time 146399.80 + acceleration/energy drift too large 4.78627639468765 + 17.9284081142195 split increased to 2 itime 732592 + itsplit 1 + acceleration/energy drift too large 3.90147680640528 + 23.2932108857376 split increased to 2 itime 732951 + itsplit 1 +Momenta zeroed out, time 146599.80 + acceleration/energy drift too large 2.42528091873654 + 13.7952805912568 split increased to 2 itime 733040 + itsplit 1 + acceleration/energy drift too large 6.42132950720952 + 25.8195068819707 split increased to 2 itime 733086 + itsplit 1 +Momenta zeroed out, time 146799.80 + acceleration/energy drift too large 4.88928938576451 + 18.3016818689238 split increased to 2 itime 734206 + itsplit 1 + acceleration/energy drift too large 5.33154339047478 + 11.7970113742345 split increased to 2 itime 734494 + itsplit 1 +Momenta zeroed out, time 146999.80 + acceleration/energy drift too large 4.96479147503439 + 10.3534084633690 split increased to 2 itime 735316 + itsplit 1 +Momenta zeroed out, time 147199.80 + acceleration/energy drift too large 4.35551486441046 + 18.5104931432244 split increased to 2 itime 736991 + itsplit 1 +Momenta zeroed out, time 147399.80 + acceleration/energy drift too large 13.1516622842654 + 91.1462403997164 split increased to 2 itime 737040 + itsplit 1 + acceleration/energy drift too large 14.2804515026805 + 79.3239267132110 split increased to 2 itime 737798 + itsplit 1 +Momenta zeroed out, time 147599.80 + acceleration/energy drift too large 5.77452421735548 + 16.6744390721459 split increased to 2 itime 738084 + itsplit 1 + acceleration/energy drift too large 6.12537342132914 + 13.5764992246137 split increased to 2 itime 738571 + itsplit 1 + acceleration/energy drift too large 7.74397657681078 + 28.9954040519466 split increased to 2 itime 738776 + itsplit 1 +Momenta zeroed out, time 147799.80 +Velocities reset to random values, time 147999.80 +Momenta zeroed out, time 147999.80 + acceleration/energy drift too large 2.38400705955674 + 12.6607620607332 split increased to 2 itime 740069 + itsplit 1 + acceleration/energy drift too large 9.84149243240204 + 44.5953517764024 split increased to 2 itime 740940 + itsplit 1 + acceleration/energy drift too large 3.16702278490136 + 10.0174987567494 split increased to 2 itime 740941 + itsplit 1 +Momenta zeroed out, time 148199.80 + acceleration/energy drift too large 2.88439018344293 + 14.4378817236950 split increased to 2 itime 741864 + itsplit 1 +Momenta zeroed out, time 148399.80 + acceleration/energy drift too large 6.06160317989499 + 13.0600999304801 split increased to 2 itime 742096 + itsplit 1 + acceleration/energy drift too large 2.55421642574212 + 12.0430956084458 split increased to 2 itime 742133 + itsplit 1 +Momenta zeroed out, time 148599.80 +Momenta zeroed out, time 148799.80 +Momenta zeroed out, time 148999.80 + acceleration/energy drift too large 2.35807674550555 + 13.8216334745745 split increased to 2 itime 745688 + itsplit 1 + acceleration/energy drift too large 4.03734496194620 + 20.1248600419106 split increased to 2 itime 745770 + itsplit 1 +Momenta zeroed out, time 149199.80 +Momenta zeroed out, time 149399.80 +Momenta zeroed out, time 149599.80 + acceleration/energy drift too large 9.74093179200549 + 39.6410935077142 split increased to 2 itime 748215 + itsplit 1 +Momenta zeroed out, time 149799.80 + acceleration/energy drift too large 3.70999569357053 + 12.4436666417357 split increased to 2 itime 749729 + itsplit 1 + acceleration/energy drift too large 3.59294723435692 + 15.4717310257076 split increased to 2 itime 749827 + itsplit 1 +Velocities reset to random values, time 149999.80 +Momenta zeroed out, time 149999.80 + acceleration/energy drift too large 7.27138308300635 + 21.7381278092942 split increased to 2 itime 750831 + itsplit 1 +Momenta zeroed out, time 150199.80 + acceleration/energy drift too large 2.86977662699935 + 16.3625971035507 split increased to 2 itime 751225 + itsplit 1 +Momenta zeroed out, time 150399.80 + acceleration/energy drift too large 5.39669904076880 + 13.5819247577928 split increased to 2 itime 752590 + itsplit 1 +Momenta zeroed out, time 150599.80 + acceleration/energy drift too large 13.9120950084876 + 76.3168598240528 split increased to 2 itime 753387 + itsplit 1 + acceleration/energy drift too large 4.98955846515571 + 13.2171024452507 split increased to 2 itime 753831 + itsplit 1 +Momenta zeroed out, time 150799.80 +Momenta zeroed out, time 150999.80 + acceleration/energy drift too large 5.36208239499343 + 33.5432495513086 split increased to 2 itime 755415 + itsplit 1 + acceleration/energy drift too large 4.50357675775886 + 23.1305932555536 split increased to 2 itime 755590 + itsplit 1 +Momenta zeroed out, time 151199.80 + acceleration/energy drift too large 12.1961147719660 + 65.8485979171885 split increased to 2 itime 756232 + itsplit 1 + acceleration/energy drift too large 2.95891735973767 + 14.1617884185908 split increased to 4 itime 756232 + itsplit 1 +Momenta zeroed out, time 151399.80 + acceleration/energy drift too large 6.84150432805654 + 52.0706768997649 split increased to 2 itime 757811 + itsplit 1 + acceleration/energy drift too large 1.69773983634727 + 12.7946391270100 split increased to 4 itime 757811 + itsplit 2 +Momenta zeroed out, time 151599.80 + acceleration/energy drift too large 4.56798612599197 + 28.1112262279174 split increased to 2 itime 758098 + itsplit 1 + acceleration/energy drift too large 5.29510544248830 + 20.9432550511236 split increased to 2 itime 758563 + itsplit 1 + acceleration/energy drift too large 6.36610941452961 + 20.2763176657392 split increased to 2 itime 758669 + itsplit 1 + acceleration/energy drift too large 5.06385919918307 + 30.8151685116465 split increased to 2 itime 758814 + itsplit 1 +Momenta zeroed out, time 151799.80 + acceleration/energy drift too large 5.82841575828561 + 34.2816481690454 split increased to 2 itime 759227 + itsplit 1 +Velocities reset to random values, time 151999.80 +Momenta zeroed out, time 151999.80 +Momenta zeroed out, time 152199.80 + acceleration/energy drift too large 4.95340288219555 + 18.2491310192599 split increased to 2 itime 761337 + itsplit 1 + acceleration/energy drift too large 5.71920593663046 + 21.3474885875898 split increased to 2 itime 761552 + itsplit 1 +Momenta zeroed out, time 152399.80 + acceleration/energy drift too large 5.92849458709409 + 14.2203220667920 split increased to 2 itime 762606 + itsplit 1 +Momenta zeroed out, time 152599.80 + acceleration/energy drift too large 3.66145990669789 + 18.4702399054928 split increased to 2 itime 763585 + itsplit 1 +Momenta zeroed out, time 152799.80 + acceleration/energy drift too large 3.26393179557765 + 11.8566365790709 split increased to 2 itime 764486 + itsplit 1 + acceleration/energy drift too large 5.93159602302616 + 20.4132876930059 split increased to 2 itime 764508 + itsplit 1 + acceleration/energy drift too large 6.16672902332313 + 28.6290799142732 split increased to 2 itime 764805 + itsplit 1 +Momenta zeroed out, time 152999.80 + acceleration/energy drift too large 6.34244216949777 + 24.4418847750602 split increased to 2 itime 765572 + itsplit 1 +Momenta zeroed out, time 153199.80 + acceleration/energy drift too large 6.09597984375320 + 23.7944236506917 split increased to 2 itime 766010 + itsplit 1 + acceleration/energy drift too large 3.58837907360010 + 16.3650650015827 split increased to 2 itime 766240 + itsplit 1 + acceleration/energy drift too large 4.96790732524573 + 19.9331205903909 split increased to 2 itime 766278 + itsplit 1 + acceleration/energy drift too large 8.41048020839202 + 39.0354210293773 split increased to 2 itime 766709 + itsplit 1 + acceleration/energy drift too large 14.9024513171590 + 97.2425462298496 split increased to 2 itime 766806 + itsplit 1 +Momenta zeroed out, time 153399.80 + acceleration/energy drift too large 7.20235803526757 + 16.6636264227251 split increased to 2 itime 767678 + itsplit 1 +Momenta zeroed out, time 153599.80 +Momenta zeroed out, time 153799.80 + acceleration/energy drift too large 5.79119494487045 + 11.8113367848253 split increased to 2 itime 769414 + itsplit 1 + acceleration/energy drift too large 8.75717788478687 + 33.3059159265173 split increased to 2 itime 769695 + itsplit 1 + acceleration/energy drift too large 6.72457299194396 + 14.3659165979061 split increased to 2 itime 769732 + itsplit 1 +Velocities reset to random values, time 153999.80 +Momenta zeroed out, time 153999.80 + acceleration/energy drift too large 5.49951901242792 + 15.6606932943489 split increased to 2 itime 770469 + itsplit 1 +Momenta zeroed out, time 154199.80 + acceleration/energy drift too large 9.27841649754596 + 42.0850443310252 split increased to 2 itime 771115 + itsplit 1 + acceleration/energy drift too large 9.57814572305770 + 34.9211939648962 split increased to 2 itime 771762 + itsplit 1 +Momenta zeroed out, time 154399.80 +Momenta zeroed out, time 154599.80 +Momenta zeroed out, time 154799.80 + acceleration/energy drift too large 6.33660039442649 + 20.1878485688481 split increased to 2 itime 774683 + itsplit 1 + acceleration/energy drift too large 1.87512550086370 + 10.0622432854745 split increased to 2 itime 774684 + itsplit 1 + acceleration/energy drift too large 4.06520292835845 + 10.3314464434773 split increased to 2 itime 774701 + itsplit 1 +Momenta zeroed out, time 154999.80 +Momenta zeroed out, time 155199.80 +Momenta zeroed out, time 155399.80 +Momenta zeroed out, time 155599.80 +Momenta zeroed out, time 155799.80 +Velocities reset to random values, time 155999.80 +Momenta zeroed out, time 155999.80 +Momenta zeroed out, time 156199.80 + acceleration/energy drift too large 3.40790031544442 + 20.0000976486697 split increased to 2 itime 781429 + itsplit 1 + acceleration/energy drift too large 3.19228405223636 + 23.9332301067628 split increased to 2 itime 781814 + itsplit 1 +Momenta zeroed out, time 156399.80 + acceleration/energy drift too large 3.66153100118899 + 11.6225078525092 split increased to 2 itime 782031 + itsplit 1 + acceleration/energy drift too large 4.46085898431953 + 21.1468457934548 split increased to 2 itime 782120 + itsplit 1 + acceleration/energy drift too large 4.55151517408955 + 19.1225774151681 split increased to 2 itime 782160 + itsplit 1 + acceleration/energy drift too large 6.81174063030946 + 43.9530606933589 split increased to 2 itime 782249 + itsplit 1 + acceleration/energy drift too large 5.02655649932083 + 12.9831659608648 split increased to 2 itime 782460 + itsplit 1 + acceleration/energy drift too large 4.69626404047059 + 12.1160464614106 split increased to 2 itime 782549 + itsplit 1 +Momenta zeroed out, time 156599.80 + acceleration/energy drift too large 4.56205294927086 + 12.0675679723053 split increased to 2 itime 783613 + itsplit 1 +Momenta zeroed out, time 156799.80 + acceleration/energy drift too large 6.55666689060099 + 24.2913722468492 split increased to 2 itime 784158 + itsplit 1 + acceleration/energy drift too large 6.22984722983184 + 21.7410182761663 split increased to 2 itime 784346 + itsplit 1 + acceleration/energy drift too large 5.16223280277620 + 13.1402893297398 split increased to 2 itime 784918 + itsplit 1 +Momenta zeroed out, time 156999.80 + acceleration/energy drift too large 7.58186071094477 + 18.2034919787537 split increased to 2 itime 785162 + itsplit 1 +Momenta zeroed out, time 157199.80 + acceleration/energy drift too large 4.92171814815370 + 13.6950135266747 split increased to 2 itime 786523 + itsplit 1 +Momenta zeroed out, time 157399.80 + acceleration/energy drift too large 3.78980158733951 + 15.7409538542960 split increased to 2 itime 787339 + itsplit 1 +Momenta zeroed out, time 157599.80 + acceleration/energy drift too large 5.34241733643295 + 16.4689637817870 split increased to 2 itime 788064 + itsplit 1 + acceleration/energy drift too large 2.59173686745385 + 12.8127463583559 split increased to 2 itime 788283 + itsplit 1 + acceleration/energy drift too large 4.83134296004495 + 12.9371464210643 split increased to 2 itime 788552 + itsplit 1 + acceleration/energy drift too large 3.36788546365550 + 16.2979685340601 split increased to 2 itime 788923 + itsplit 1 + acceleration/energy drift too large 5.60362185967942 + 19.3028325385650 split increased to 2 itime 788970 + itsplit 1 +Momenta zeroed out, time 157799.80 + acceleration/energy drift too large 4.22821814049612 + 11.9727814383891 split increased to 2 itime 789153 + itsplit 1 +Velocities reset to random values, time 157999.80 +Momenta zeroed out, time 157999.80 + acceleration/energy drift too large 5.42085328730576 + 15.4294222625976 split increased to 2 itime 790658 + itsplit 1 + acceleration/energy drift too large 4.55175201649975 + 14.5840665672223 split increased to 2 itime 790868 + itsplit 1 +Momenta zeroed out, time 158199.80 +Momenta zeroed out, time 158399.80 + acceleration/energy drift too large 4.33801637300219 + 22.8484923471144 split increased to 2 itime 792058 + itsplit 1 +Momenta zeroed out, time 158599.80 + acceleration/energy drift too large 4.25124255663878 + 16.8745597229380 split increased to 2 itime 793053 + itsplit 1 + acceleration/energy drift too large 5.54630779651173 + 16.8103071740651 split increased to 2 itime 793711 + itsplit 1 +Momenta zeroed out, time 158799.80 + acceleration/energy drift too large 5.42823649835610 + 12.3964280876340 split increased to 2 itime 794573 + itsplit 1 +Momenta zeroed out, time 158999.80 + acceleration/energy drift too large 5.15548614338858 + 15.9437454211796 split increased to 2 itime 795303 + itsplit 1 + acceleration/energy drift too large 11.2719040657408 + 49.2541740177874 split increased to 2 itime 795601 + itsplit 1 +Momenta zeroed out, time 159199.80 + acceleration/energy drift too large 7.52061665603749 + 18.3678941360641 split increased to 2 itime 796070 + itsplit 1 + acceleration/energy drift too large 13.2392926293165 + 100.571105382823 split increased to 2 itime 796735 + itsplit 1 + acceleration/energy drift too large 11.8785174934712 + 57.8617325213028 split increased to 2 itime 796800 + itsplit 1 + acceleration/energy drift too large 2.94887698880317 + 13.8734620325397 split increased to 4 itime 796800 + itsplit 2 +Momenta zeroed out, time 159399.80 + acceleration/energy drift too large 4.27563239071153 + 24.9523514199892 split increased to 2 itime 797145 + itsplit 1 + acceleration/energy drift too large 6.55788349950529 + 16.2623038507295 split increased to 2 itime 797331 + itsplit 1 + acceleration/energy drift too large 7.14058528892611 + 35.3405433989933 split increased to 2 itime 797568 + itsplit 1 +Momenta zeroed out, time 159599.80 + acceleration/energy drift too large 10.4788614099430 + 44.2354121149542 split increased to 2 itime 798963 + itsplit 1 +Momenta zeroed out, time 159799.80 + acceleration/energy drift too large 3.40221187571874 + 13.2449274759362 split increased to 2 itime 799957 + itsplit 1 +Velocities reset to random values, time 159999.80 +Momenta zeroed out, time 159999.80 +Momenta zeroed out, time 160199.80 + acceleration/energy drift too large 4.47936375465572 + 22.3557234592897 split increased to 2 itime 801528 + itsplit 1 + acceleration/energy drift too large 4.35432880985046 + 17.8057205419091 split increased to 2 itime 801544 + itsplit 1 + acceleration/energy drift too large 6.66335072560995 + 39.8054256197519 split increased to 2 itime 801564 + itsplit 1 +Momenta zeroed out, time 160399.80 +Momenta zeroed out, time 160599.80 + acceleration/energy drift too large 2.86105857454299 + 10.2555205578260 split increased to 2 itime 803785 + itsplit 1 +Momenta zeroed out, time 160799.80 + acceleration/energy drift too large 6.22905164617361 + 15.3259190799147 split increased to 2 itime 804270 + itsplit 1 +Momenta zeroed out, time 160999.80 +Momenta zeroed out, time 161199.80 + acceleration/energy drift too large 3.58197448831192 + 11.7025933848496 split increased to 2 itime 806762 + itsplit 1 + acceleration/energy drift too large 7.27783382577770 + 25.1053412583675 split increased to 2 itime 806834 + itsplit 1 +Momenta zeroed out, time 161399.80 + acceleration/energy drift too large 5.53884503989780 + 15.2396218247274 split increased to 2 itime 807300 + itsplit 1 +Momenta zeroed out, time 161599.80 + acceleration/energy drift too large 4.68055487055944 + 20.0034008363561 split increased to 2 itime 808904 + itsplit 1 +Momenta zeroed out, time 161799.80 + acceleration/energy drift too large 4.20442083789245 + 11.0500866903346 split increased to 2 itime 809251 + itsplit 1 +Velocities reset to random values, time 161999.80 +Momenta zeroed out, time 161999.80 + acceleration/energy drift too large 11.2346586782355 + 52.9537056667067 split increased to 2 itime 810562 + itsplit 1 + acceleration/energy drift too large 6.08478063965175 + 37.0022940884473 split increased to 2 itime 810636 + itsplit 1 +Momenta zeroed out, time 162199.80 +Momenta zeroed out, time 162399.80 + acceleration/energy drift too large 4.79033522800034 + 16.2745961845407 split increased to 2 itime 812305 + itsplit 1 +Momenta zeroed out, time 162599.80 +Momenta zeroed out, time 162799.80 + acceleration/energy drift too large 10.3947544949484 + 48.6582170251197 split increased to 2 itime 814448 + itsplit 1 +Momenta zeroed out, time 162999.80 +Momenta zeroed out, time 163199.80 + acceleration/energy drift too large 6.16385957901199 + 18.0055307598509 split increased to 2 itime 816049 + itsplit 1 +Momenta zeroed out, time 163399.80 +Momenta zeroed out, time 163599.80 + acceleration/energy drift too large 8.77408417779210 + 43.6158621537115 split increased to 2 itime 818519 + itsplit 1 +Momenta zeroed out, time 163799.80 + acceleration/energy drift too large 6.79544420941216 + 10.4665264547039 split increased to 2 itime 819343 + itsplit 1 +Velocities reset to random values, time 163999.80 +Momenta zeroed out, time 163999.80 + acceleration/energy drift too large 2.82124948723580 + 10.8751014631718 split increased to 2 itime 820794 + itsplit 1 +Momenta zeroed out, time 164199.80 +Momenta zeroed out, time 164399.80 +Momenta zeroed out, time 164599.80 + acceleration/energy drift too large 4.99860707294611 + 22.3696551658139 split increased to 2 itime 823046 + itsplit 1 + acceleration/energy drift too large 3.10497927689980 + 15.7940182416533 split increased to 2 itime 823097 + itsplit 1 + acceleration/energy drift too large 1.80585625019140 + 10.9240948552362 split increased to 2 itime 823422 + itsplit 1 + acceleration/energy drift too large 3.20666931195894 + 10.7100272095052 split increased to 2 itime 823599 + itsplit 1 + acceleration/energy drift too large 3.69171857058116 + 11.1099719426468 split increased to 2 itime 823813 + itsplit 1 + acceleration/energy drift too large 5.74176635404461 + 15.2751855390053 split increased to 2 itime 823891 + itsplit 1 + acceleration/energy drift too large 4.72468851140373 + 14.2888523824055 split increased to 2 itime 823973 + itsplit 1 +Momenta zeroed out, time 164799.80 + acceleration/energy drift too large 3.74967097566284 + 10.9003357555287 split increased to 2 itime 824261 + itsplit 1 +Momenta zeroed out, time 164999.80 + acceleration/energy drift too large 5.05501254935047 + 16.3619638463714 split increased to 2 itime 825665 + itsplit 1 +Momenta zeroed out, time 165199.80 + acceleration/energy drift too large 4.95792673144433 + 25.8378824400027 split increased to 2 itime 826421 + itsplit 1 + acceleration/energy drift too large 13.7964539407482 + 83.1004294195481 split increased to 2 itime 826549 + itsplit 1 +Momenta zeroed out, time 165399.80 + acceleration/energy drift too large 9.12799889862636 + 35.5819385520477 split increased to 2 itime 827289 + itsplit 1 + acceleration/energy drift too large 4.98617044278861 + 18.0729918778701 split increased to 2 itime 827433 + itsplit 1 +Momenta zeroed out, time 165599.80 + acceleration/energy drift too large 5.56853304728356 + 14.6137067081411 split increased to 2 itime 828353 + itsplit 1 +Momenta zeroed out, time 165799.80 + acceleration/energy drift too large 5.47712248041487 + 20.5008411658892 split increased to 2 itime 829215 + itsplit 1 +Velocities reset to random values, time 165999.80 +Momenta zeroed out, time 165999.80 + acceleration/energy drift too large 5.05497553012597 + 11.5983551436927 split increased to 2 itime 830113 + itsplit 1 + acceleration/energy drift too large 5.92315402856972 + 15.2257813181970 split increased to 2 itime 830175 + itsplit 1 + acceleration/energy drift too large 2.56537298243790 + 13.5838710218335 split increased to 4 itime 830175 + itsplit 1 + acceleration/energy drift too large 4.11729452555917 + 13.8976788800569 split increased to 2 itime 830387 + itsplit 1 +Momenta zeroed out, time 166199.80 + acceleration/energy drift too large 2.83877023120865 + 10.2021708473503 split increased to 2 itime 831010 + itsplit 1 + acceleration/energy drift too large 3.17265726789806 + 18.5012750248351 split increased to 2 itime 831507 + itsplit 1 + acceleration/energy drift too large 3.99755751865168 + 15.5098035969510 split increased to 2 itime 831878 + itsplit 1 +Momenta zeroed out, time 166399.80 + acceleration/energy drift too large 4.92080481025900 + 17.7249238359146 split increased to 2 itime 832177 + itsplit 1 +Momenta zeroed out, time 166599.80 + acceleration/energy drift too large 4.01010703368986 + 11.7941752888990 split increased to 2 itime 833370 + itsplit 1 + acceleration/energy drift too large 4.04094321415362 + 12.0939625604738 split increased to 2 itime 833545 + itsplit 1 + acceleration/energy drift too large 5.50017306158273 + 17.5777168776788 split increased to 2 itime 833977 + itsplit 1 +Momenta zeroed out, time 166799.80 + acceleration/energy drift too large 7.51280074839999 + 26.2529285582429 split increased to 2 itime 834767 + itsplit 1 + acceleration/energy drift too large 5.68658817346601 + 22.8164706162551 split increased to 2 itime 834819 + itsplit 1 + acceleration/energy drift too large 5.18188832660827 + 14.2582469891288 split increased to 2 itime 834919 + itsplit 1 +Momenta zeroed out, time 166999.80 +Momenta zeroed out, time 167199.80 +Momenta zeroed out, time 167399.80 + acceleration/energy drift too large 3.83695116943700 + 12.4872416451103 split increased to 2 itime 837271 + itsplit 1 +Momenta zeroed out, time 167599.80 +Momenta zeroed out, time 167799.80 + acceleration/energy drift too large 3.41688064431041 + 10.4503040078732 split increased to 2 itime 839747 + itsplit 1 +Velocities reset to random values, time 167999.80 +Momenta zeroed out, time 167999.80 +Momenta zeroed out, time 168199.80 + acceleration/energy drift too large 7.96940399785811 + 33.2825585005035 split increased to 2 itime 841076 + itsplit 1 +Momenta zeroed out, time 168399.80 +Momenta zeroed out, time 168599.80 +Momenta zeroed out, time 168799.80 +Momenta zeroed out, time 168999.80 + acceleration/energy drift too large 4.40853956780948 + 20.0578260303842 split increased to 2 itime 845292 + itsplit 1 +Momenta zeroed out, time 169199.80 +Momenta zeroed out, time 169399.80 + acceleration/energy drift too large 2.23263220109686 + 10.8763556033593 split increased to 2 itime 847512 + itsplit 1 +Momenta zeroed out, time 169599.80 + acceleration/energy drift too large 6.63981301185907 + 19.8683534624860 split increased to 2 itime 848480 + itsplit 1 +Momenta zeroed out, time 169799.80 + acceleration/energy drift too large 1.85622160838654 + 13.3168153953081 split increased to 2 itime 849190 + itsplit 1 +Velocities reset to random values, time 169999.80 +Momenta zeroed out, time 169999.80 +Momenta zeroed out, time 170199.80 + acceleration/energy drift too large 5.36063865516026 + 13.6136401762132 split increased to 2 itime 851180 + itsplit 1 + acceleration/energy drift too large 6.33631361339020 + 16.1154371880509 split increased to 2 itime 851599 + itsplit 1 +Momenta zeroed out, time 170399.80 + acceleration/energy drift too large 3.54564921229135 + 10.0375488676427 split increased to 2 itime 852058 + itsplit 1 +Momenta zeroed out, time 170599.80 + acceleration/energy drift too large 5.22599812719542 + 16.5262036311214 split increased to 2 itime 853340 + itsplit 1 + acceleration/energy drift too large 4.91821476780936 + 14.1832720806803 split increased to 2 itime 853559 + itsplit 1 +Momenta zeroed out, time 170799.80 + acceleration/energy drift too large 5.80800777325911 + 16.7204161105644 split increased to 2 itime 854258 + itsplit 1 + acceleration/energy drift too large 6.10079827300908 + 10.7516945224441 split increased to 2 itime 854703 + itsplit 1 + acceleration/energy drift too large 7.50190056712713 + 26.2789550126280 split increased to 2 itime 854748 + itsplit 1 + acceleration/energy drift too large 2.78880421866152 + 10.4167009407505 split increased to 2 itime 854810 + itsplit 1 + acceleration/energy drift too large 3.25837276536430 + 12.3612097942527 split increased to 2 itime 854818 + itsplit 1 + acceleration/energy drift too large 2.92005559119137 + 10.8121476507363 split increased to 2 itime 854820 + itsplit 1 + acceleration/energy drift too large 6.10544685542605 + 10.7794404235115 split increased to 2 itime 854981 + itsplit 1 +Momenta zeroed out, time 170999.80 + acceleration/energy drift too large 3.26878795855611 + 19.6853266471107 split increased to 2 itime 855302 + itsplit 1 + acceleration/energy drift too large 5.05773842496207 + 13.1414508988836 split increased to 2 itime 855543 + itsplit 1 + acceleration/energy drift too large 5.96670705925875 + 13.5206292276591 split increased to 2 itime 855689 + itsplit 1 + acceleration/energy drift too large 6.06686570515352 + 11.8321481065958 split increased to 2 itime 855777 + itsplit 1 +Momenta zeroed out, time 171199.80 +Momenta zeroed out, time 171399.80 + acceleration/energy drift too large 5.45835004922351 + 13.8878174640598 split increased to 2 itime 857105 + itsplit 1 + acceleration/energy drift too large 3.81329294453585 + 33.1112601036571 split increased to 2 itime 857190 + itsplit 1 +Momenta zeroed out, time 171599.80 + acceleration/energy drift too large 4.83297225451614 + 18.3771065601113 split increased to 2 itime 858607 + itsplit 1 +Momenta zeroed out, time 171799.80 + acceleration/energy drift too large 2.70584369553859 + 15.6192518717523 split increased to 2 itime 859224 + itsplit 1 + acceleration/energy drift too large 6.02115249944451 + 14.1442365708588 split increased to 2 itime 859908 + itsplit 1 +Velocities reset to random values, time 171999.80 +Momenta zeroed out, time 171999.80 + acceleration/energy drift too large 3.03345155992603 + 19.4298823086051 split increased to 2 itime 860894 + itsplit 1 +Momenta zeroed out, time 172199.80 + acceleration/energy drift too large 9.86424734221254 + 13.0330752030178 split increased to 2 itime 861652 + itsplit 1 +Momenta zeroed out, time 172399.80 + acceleration/energy drift too large 5.38469589870693 + 23.4674774089548 split increased to 2 itime 862975 + itsplit 1 +Momenta zeroed out, time 172599.80 + acceleration/energy drift too large 4.04523739140965 + 13.1633147701117 split increased to 2 itime 863194 + itsplit 1 + acceleration/energy drift too large 10.9984345072875 + 59.0552551057578 split increased to 2 itime 863250 + itsplit 1 + acceleration/energy drift too large 7.82958686131553 + 30.8632581456413 split increased to 2 itime 863503 + itsplit 1 + acceleration/energy drift too large 5.41478919046365 + 11.1220407973122 split increased to 2 itime 863504 + itsplit 1 +Momenta zeroed out, time 172799.80 + acceleration/energy drift too large 6.05993194831119 + 21.1298470098116 split increased to 2 itime 864627 + itsplit 1 + acceleration/energy drift too large 2.31358968912254 + 12.7024055401716 split increased to 2 itime 864815 + itsplit 1 +Momenta zeroed out, time 172999.80 + acceleration/energy drift too large 6.37278300244792 + 15.7883842323819 split increased to 2 itime 865116 + itsplit 1 + acceleration/energy drift too large 3.42804296145941 + 16.4711394620834 split increased to 2 itime 865170 + itsplit 1 +Momenta zeroed out, time 173199.80 + acceleration/energy drift too large 3.20633263139700 + 13.7226203738842 split increased to 2 itime 866264 + itsplit 1 +Momenta zeroed out, time 173399.80 +Momenta zeroed out, time 173599.80 + acceleration/energy drift too large 9.25847607927208 + 39.3440767739030 split increased to 2 itime 868300 + itsplit 1 + acceleration/energy drift too large 2.41919291783036 + 11.0458491454114 split increased to 4 itime 868300 + itsplit 1 + acceleration/energy drift too large 5.23896997610145 + 30.4459562179444 split increased to 2 itime 868768 + itsplit 1 + acceleration/energy drift too large 8.27360332657072 + 32.9103318973609 split increased to 2 itime 868820 + itsplit 1 +Momenta zeroed out, time 173799.80 + acceleration/energy drift too large 5.04419266195088 + 12.5805605620217 split increased to 2 itime 869665 + itsplit 1 + acceleration/energy drift too large 5.50258131091797 + 15.8568202332224 split increased to 2 itime 869792 + itsplit 1 +Velocities reset to random values, time 173999.80 +Momenta zeroed out, time 173999.80 + acceleration/energy drift too large 4.31462796542035 + 21.3493341192485 split increased to 2 itime 870087 + itsplit 1 + acceleration/energy drift too large 3.81482586350134 + 15.7734869602203 split increased to 2 itime 870515 + itsplit 1 + acceleration/energy drift too large 2.62394211231919 + 11.7035728437293 split increased to 2 itime 870516 + itsplit 1 + acceleration/energy drift too large 6.06350520373877 + 12.9082503142030 split increased to 2 itime 870828 + itsplit 1 +Momenta zeroed out, time 174199.80 + acceleration/energy drift too large 14.2789094740216 + 87.5123148241852 split increased to 2 itime 871324 + itsplit 1 + acceleration/energy drift too large 3.25946424254110 + 18.5132742510678 split increased to 4 itime 871324 + itsplit 2 + acceleration/energy drift too large 9.84037843691240 + 44.4361326439401 split increased to 2 itime 871908 + itsplit 1 +Momenta zeroed out, time 174399.80 + acceleration/energy drift too large 4.63963483493214 + 26.3865022255866 split increased to 2 itime 872500 + itsplit 1 + acceleration/energy drift too large 3.27083150537385 + 13.9209513621356 split increased to 2 itime 872501 + itsplit 1 +Momenta zeroed out, time 174599.80 + acceleration/energy drift too large 2.69979125605518 + 17.0824028414673 split increased to 2 itime 873402 + itsplit 1 +Momenta zeroed out, time 174799.80 +Momenta zeroed out, time 174999.80 + acceleration/energy drift too large 5.06508663559461 + 10.9565315415275 split increased to 2 itime 875796 + itsplit 1 + acceleration/energy drift too large 5.77698942695030 + 12.1373864340674 split increased to 2 itime 875977 + itsplit 1 +Momenta zeroed out, time 175199.80 +Momenta zeroed out, time 175399.80 +Momenta zeroed out, time 175599.80 + acceleration/energy drift too large 4.12318827562174 + 13.4285052197208 split increased to 2 itime 878271 + itsplit 1 + acceleration/energy drift too large 4.10462406589415 + 19.8953805309864 split increased to 2 itime 878914 + itsplit 1 +Momenta zeroed out, time 175799.80 +Velocities reset to random values, time 175999.80 +Momenta zeroed out, time 175999.80 + acceleration/energy drift too large 9.54994539357701 + 36.4897822533520 split increased to 2 itime 880166 + itsplit 1 + acceleration/energy drift too large 6.16679271290548 + 26.1089849282637 split increased to 2 itime 880712 + itsplit 1 + acceleration/energy drift too large 4.45733590209519 + 10.8374776798827 split increased to 2 itime 880935 + itsplit 1 +Momenta zeroed out, time 176199.80 + acceleration/energy drift too large 6.38592612931853 + 32.5961549703337 split increased to 2 itime 881087 + itsplit 1 + acceleration/energy drift too large 3.71361900731792 + 13.7560604189825 split increased to 2 itime 881609 + itsplit 1 +Momenta zeroed out, time 176399.80 +Momenta zeroed out, time 176599.80 + acceleration/energy drift too large 2.10460766559686 + 15.3904915630271 split increased to 2 itime 883207 + itsplit 1 + acceleration/energy drift too large 7.71043689205411 + 34.5272840192686 split increased to 2 itime 883658 + itsplit 1 +Momenta zeroed out, time 176799.80 + acceleration/energy drift too large 3.13651147789312 + 16.8084241900723 split increased to 2 itime 884503 + itsplit 1 + acceleration/energy drift too large 3.00951133698960 + 15.1677302345429 split increased to 2 itime 884598 + itsplit 1 +Momenta zeroed out, time 176999.80 + acceleration/energy drift too large 5.00277409384825 + 12.5599194053532 split increased to 2 itime 885366 + itsplit 1 + acceleration/energy drift too large 5.70778430774098 + 34.2103864504798 split increased to 2 itime 885423 + itsplit 1 + acceleration/energy drift too large 2.15960655540514 + 10.1505444946387 split increased to 2 itime 885619 + itsplit 1 +Momenta zeroed out, time 177199.80 + acceleration/energy drift too large 3.04967834930710 + 10.4391668967503 split increased to 2 itime 886317 + itsplit 1 + acceleration/energy drift too large 4.46663510262687 + 29.3900593617679 split increased to 2 itime 886736 + itsplit 1 +Momenta zeroed out, time 177399.80 + acceleration/energy drift too large 5.74261262087057 + 14.3118850980131 split increased to 2 itime 887130 + itsplit 1 +Momenta zeroed out, time 177599.80 +Momenta zeroed out, time 177799.80 + acceleration/energy drift too large 4.31029474493804 + 11.6324030478794 split increased to 2 itime 889288 + itsplit 1 + acceleration/energy drift too large 6.42584051210195 + 13.5873999598793 split increased to 2 itime 889426 + itsplit 1 + acceleration/energy drift too large 7.22404994587308 + 27.0812291771152 split increased to 2 itime 889512 + itsplit 1 +Velocities reset to random values, time 177999.80 +Momenta zeroed out, time 177999.80 +Momenta zeroed out, time 178199.80 +Momenta zeroed out, time 178399.80 +Momenta zeroed out, time 178599.80 + acceleration/energy drift too large 6.12905442417664 + 34.5584895899047 split increased to 2 itime 893654 + itsplit 1 +Momenta zeroed out, time 178799.80 + acceleration/energy drift too large 7.35238034205808 + 12.5618351177621 split increased to 2 itime 894380 + itsplit 1 + acceleration/energy drift too large 5.65903732556062 + 24.2614863094553 split increased to 2 itime 894711 + itsplit 1 +Momenta zeroed out, time 178999.80 + acceleration/energy drift too large 4.63135461189140 + 11.8032150615223 split increased to 2 itime 895224 + itsplit 1 + acceleration/energy drift too large 4.92031261548426 + 10.0262475215274 split increased to 2 itime 895342 + itsplit 1 + acceleration/energy drift too large 6.01192460643631 + 12.2066584775302 split increased to 2 itime 895423 + itsplit 1 +Momenta zeroed out, time 179199.80 + acceleration/energy drift too large 4.83337132532843 + 13.9306951275102 split increased to 2 itime 896063 + itsplit 1 +Momenta zeroed out, time 179399.80 +Momenta zeroed out, time 179599.80 + acceleration/energy drift too large 3.48991848931588 + 10.3403899165691 split increased to 2 itime 898002 + itsplit 1 + acceleration/energy drift too large 2.21243960952515 + 19.6764533909672 split increased to 2 itime 898274 + itsplit 1 +Momenta zeroed out, time 179799.80 + acceleration/energy drift too large 3.37530580266917 + 11.3772554898312 split increased to 2 itime 899982 + itsplit 1 +Velocities reset to random values, time 179999.80 +Momenta zeroed out, time 179999.80 + acceleration/energy drift too large 6.33419538119236 + 11.3561366749934 split increased to 2 itime 900856 + itsplit 1 +Momenta zeroed out, time 180199.80 +Momenta zeroed out, time 180399.80 + acceleration/energy drift too large 2.15584319037221 + 12.2139725081663 split increased to 2 itime 902283 + itsplit 1 + acceleration/energy drift too large 5.14963997127614 + 23.8359042445221 split increased to 2 itime 902601 + itsplit 1 + acceleration/energy drift too large 5.04412140896242 + 17.0865179250226 split increased to 2 itime 902925 + itsplit 1 + acceleration/energy drift too large 3.93092402104868 + 15.5248430948577 split increased to 2 itime 902926 + itsplit 1 + acceleration/energy drift too large 7.39740372630365 + 35.9193452375870 split increased to 2 itime 902964 + itsplit 1 +Momenta zeroed out, time 180599.80 + acceleration/energy drift too large 11.5412296136428 + 61.2923554476309 split increased to 2 itime 903113 + itsplit 1 +Momenta zeroed out, time 180799.80 + acceleration/energy drift too large 4.62581819301266 + 12.1786551867024 split increased to 2 itime 904124 + itsplit 1 + acceleration/energy drift too large 3.49710180310252 + 10.3793751174918 split increased to 2 itime 904489 + itsplit 1 +Momenta zeroed out, time 180999.80 + acceleration/energy drift too large 5.06397853535065 + 22.6831431017470 split increased to 2 itime 905043 + itsplit 1 + acceleration/energy drift too large 4.72275526746408 + 10.1490243298605 split increased to 2 itime 905071 + itsplit 1 + acceleration/energy drift too large 5.53945970243764 + 28.6386277724039 split increased to 2 itime 905609 + itsplit 1 +Momenta zeroed out, time 181199.80 + acceleration/energy drift too large 11.3529856724296 + 60.2107054258323 split increased to 2 itime 906104 + itsplit 1 +Momenta zeroed out, time 181399.80 + acceleration/energy drift too large 5.26734078222548 + 14.8769994617878 split increased to 2 itime 907342 + itsplit 1 +Momenta zeroed out, time 181599.80 + acceleration/energy drift too large 4.55317600398861 + 12.7875116951409 split increased to 2 itime 908085 + itsplit 1 + acceleration/energy drift too large 6.40198951277982 + 21.7709330966114 split increased to 2 itime 908197 + itsplit 1 + acceleration/energy drift too large 3.28097090280466 + 10.1605361663054 split increased to 2 itime 908947 + itsplit 1 +Momenta zeroed out, time 181799.80 + acceleration/energy drift too large 3.75719431957679 + 10.0858312639152 split increased to 2 itime 909088 + itsplit 1 + acceleration/energy drift too large 6.08163987296349 + 30.7906585545060 split increased to 2 itime 909420 + itsplit 1 +Velocities reset to random values, time 181999.80 +Momenta zeroed out, time 181999.80 + acceleration/energy drift too large 4.35705015557926 + 11.2859696669304 split increased to 2 itime 910832 + itsplit 1 +Momenta zeroed out, time 182199.80 + acceleration/energy drift too large 4.50572302460707 + 11.5986144082367 split increased to 2 itime 911196 + itsplit 1 + acceleration/energy drift too large 4.05852346579156 + 12.5861041161328 split increased to 2 itime 911299 + itsplit 1 +Momenta zeroed out, time 182399.80 + acceleration/energy drift too large 4.96609561783053 + 10.3611720815477 split increased to 2 itime 912816 + itsplit 1 + acceleration/energy drift too large 4.28045960871153 + 12.6289305041979 split increased to 2 itime 912856 + itsplit 1 +Momenta zeroed out, time 182599.80 +Momenta zeroed out, time 182799.80 +Momenta zeroed out, time 182999.80 + acceleration/energy drift too large 4.63665559731667 + 25.3500025355089 split increased to 2 itime 915366 + itsplit 1 +Momenta zeroed out, time 183199.80 + acceleration/energy drift too large 3.98521612971629 + 12.1102170235833 split increased to 2 itime 916650 + itsplit 1 + acceleration/energy drift too large 4.34220297833831 + 12.1982723608311 split increased to 2 itime 916861 + itsplit 1 +Momenta zeroed out, time 183399.80 + acceleration/energy drift too large 3.63963061189628 + 11.6336999354714 split increased to 2 itime 917332 + itsplit 1 + acceleration/energy drift too large 7.35140749835330 + 13.6107972135902 split increased to 2 itime 917610 + itsplit 1 +Momenta zeroed out, time 183599.80 + acceleration/energy drift too large 5.33118083119353 + 14.0358165906739 split increased to 2 itime 918543 + itsplit 1 +Momenta zeroed out, time 183799.80 + acceleration/energy drift too large 7.21256301316808 + 26.9900337376221 split increased to 2 itime 919687 + itsplit 1 + acceleration/energy drift too large 2.52826099888575 + 10.3958213407692 split increased to 2 itime 919688 + itsplit 1 +Velocities reset to random values, time 183999.80 +Momenta zeroed out, time 183999.80 + acceleration/energy drift too large 6.37849090807269 + 23.4757528761352 split increased to 2 itime 920342 + itsplit 1 +Momenta zeroed out, time 184199.80 + acceleration/energy drift too large 4.18634643749537 + 10.9236790328096 split increased to 2 itime 921730 + itsplit 1 +Momenta zeroed out, time 184399.80 + acceleration/energy drift too large 5.51818080188978 + 11.4828854210782 split increased to 2 itime 922382 + itsplit 1 +Momenta zeroed out, time 184599.80 + acceleration/energy drift too large 3.93398662057110 + 28.0122110491179 split increased to 2 itime 923025 + itsplit 1 + acceleration/energy drift too large 9.56110899318639 + 37.4004378867533 split increased to 2 itime 923082 + itsplit 1 + acceleration/energy drift too large 6.29307561256655 + 19.6827467056978 split increased to 2 itime 923420 + itsplit 1 + acceleration/energy drift too large 5.63465594128910 + 14.7980773733599 split increased to 2 itime 923789 + itsplit 1 +Momenta zeroed out, time 184799.80 + acceleration/energy drift too large 4.38210348704572 + 12.3771706501374 split increased to 2 itime 924670 + itsplit 1 + acceleration/energy drift too large 2.09533449082817 + 16.0396096079777 split increased to 2 itime 924746 + itsplit 1 +Momenta zeroed out, time 184999.80 + acceleration/energy drift too large 7.32796619475435 + 22.7904773592132 split increased to 2 itime 925638 + itsplit 1 + acceleration/energy drift too large 10.2296469847052 + 52.4828411049028 split increased to 2 itime 925676 + itsplit 1 +Momenta zeroed out, time 185199.80 + acceleration/energy drift too large 3.65522755205002 + 11.9426561093893 split increased to 2 itime 926215 + itsplit 1 +Momenta zeroed out, time 185399.80 + acceleration/energy drift too large 6.42484042389109 + 13.3164989739174 split increased to 2 itime 927633 + itsplit 1 +Momenta zeroed out, time 185599.80 + acceleration/energy drift too large 4.33401487634029 + 24.1703279261566 split increased to 2 itime 928025 + itsplit 1 + acceleration/energy drift too large 6.57742143512250 + 14.6737841235558 split increased to 2 itime 928874 + itsplit 1 + acceleration/energy drift too large 5.04495319161780 + 21.1049298615358 split increased to 2 itime 928889 + itsplit 1 +Momenta zeroed out, time 185799.80 + acceleration/energy drift too large 4.56660622566379 + 10.1089082506107 split increased to 2 itime 929165 + itsplit 1 + acceleration/energy drift too large 6.73714263322960 + 12.9287205586696 split increased to 2 itime 929174 + itsplit 1 +Velocities reset to random values, time 185999.80 +Momenta zeroed out, time 185999.80 + acceleration/energy drift too large 3.36564682287254 + 11.3757533775102 split increased to 2 itime 930518 + itsplit 1 + acceleration/energMomenta zeroed out, time 186999.80 + acceleration/energy drift too large 5.72147636614491 + 13.4371882912150 split increased to 2 itime 935559 + iMomenta zeroed out,Momenta zeroed out, time acceleration/energy drift too large 5.60860431887822 + 13.2169375386446 split increased to 2 itime 932577 + itsplit 1 + acceleration/energy drift too large 3.06487700819738 + 18.6677058864102 split increased to 2 itime 932897 + itsplit 1 + acceleration/energMomenta zeroed out, time 187399.80 + acceleration/energy drift too large 3.91522648091202 + 11.1716385365444 split increased to 2 itime 937271 + iMomenta zeroed out,Momenta zeroed out, time acceleration/energMomenta zeroed out, time 187799.80 + acceleration/energy drift too large 6.81918195952031 + 11.0209305122672 split increased to 2 itime 939321 + itsplit 1 +Velocities reset to random values, time 187999.80 +Momenta zeroed out, time 187999.80 + acceleration/energy drift too large 6.92075259194409 + 41.6319721138175 split increased to 2 itime 940753 + itsplit 1 + acceleration/energy drift too large 4.95540273187797 + 22.9029343522781 split increased to 2 itime 940858 + itsplit 1 + acceleration/energy drift too large 2.69834827819957 + 19.7060268930974 split increased to 2 itime 940859 + itsplit 1 +Momenta zeroed out, time 188199.80 + acceleration/energy drift too large 2.75943264581636 + 16.7333970651241 split increased to 2 itime 941066 + itsplit 1 + acceleration/energy drift too large 5.32545499734857 + 26.5814638549426 Momenta zeroed out, time 187599.80 + acceleration/energy drift too large 12.7585499512102 + 57.9056659336186 split increased to 2 itime 938082 + itsplit 1 + acceleration/energy drift too large 6.99288162027808 + 23.5618335581383 split increased to 2 itime 938213 + itsplit 1 + acceleration/energy drift too large 12.1157824066599 + 62.5866112611159 split increased to 2 itime 938594 + itsplit 1 + acceleration/energy drift too large 6.83989178028174 + 15.526806560441 acceleration/energy drift too large 4.76980090036322 + 23.2180707399668 Momenta zeroed out, time 187799.80 + acceleration/energy drift too large 4.93586626009417 + 12.119928614900 acceleration/energy drift too large 6.45789698814904 + 18.5208658997093 split increased to 2 itime 943509 + itsplit 1 + acceleration/energy drift too large 2.75327555079396 + 12.1910705492080 acceleration/energy drift too large 5.90934636602827 + 46.315811878273 acceleration/energy drift too large 6.19892341672757 + 10.6779031314020 split increased to 2 itime 943838 + itsplit 1 +Momenta zeroed out, time Momenta zeroed out, time 188199.80 +Momenta zeroed out, time 188399.80 + acceleration/energy drift too large 4.11416428609605 + 19.0412075930408 split increased to 2 itime 942265 + itsplit 1 +Momenta zeroed out, time 188599.80 + acceleration/energy drift too large 4.04344402915993 + 17.7331480053150 split increased to 2 itime 943672 + itsplit 1 +Momenta zeroed out, time 188799.80 +Momenta zeroed out, time 188999.80 + acceleration/energy drift too large 3.37237653954635 + 10.7696158217558 split increased to 2 itime 945007 + itsplit 1 + acceleration/energy drift too large 8.87732484340897 + 22.9628904477650 split increased to 2 itime 945067 + itsplit 1 + acceleration/energy drift too large 9.04513013087074 + 41.3480357766442 split increased to 2 itime 945976 + itsplit 1 +Momenta zeroed out, time 189199.80 + acceleration/energy drift too large 3.30108774186166 + 11.8232448745900 split increased to 2 itime 946436 + itsplit 1 + acceleration/energy drift too large 3.35630730628574 + 17.0056095735262 split increased to 2 itime 946466 + itsplit 1 +Momenta zeroed out, time 189399.80 + acceleration/energy drift too large 4.64728679442862 + 15.4575498491515 split increased to 2 itime 947463 + itsplit 1 + acceleration/energy drift too large 4.70507562684346 + 23.2095450539329 split increased to 2 itime 947936 + itsplit 1 +Momenta zeroed out, time 189599.80 + acceleration/energy drift too large 5.54284737782996 + 19.6579733658994 split increased to 2 itime 948016 + itsplit 1 +Momenta zeroed out, time 189799.80 +Velocities reset to random values, time 189999.80 +Momenta zeroed out, time 189999.80 + acceleration/energy drift too large 5.09445677691361 + 15.2795242692758 split increased to 2 itime 950255 + itsplit 1 + acceleration/energy drift too large 16.8862252925299 + 128.884170072485 split increased to 2 itime 950987 + itsplit 1 +Momenta zeroed out, time 190199.80 +Momenta zeroed out, time 190399.80 + acceleration/energy drift too large 4.86321324352139 + 14.9955081655863 split increased to 2 itime 952371 + itsplit 1 + acceleration/energy drift too large 5.69846292697393 + 11.7867268008928 split increased to 2 itime 952928 + itsplit 1 +Momenta zeroed out, time 190599.80 + acceleration/energy drift too large 7.43608692054043 + 15.0489748315214 split increased to 2 itime 953237 + itsplit 1 + acceleration/energy drift too large 5.43885354921589 + 14.1426830849902 split increased to 2 itime 953407 + itsplit 1 + acceleration/energy drift too large 5.34962370978718 + 29.4751700788667 split increased to 2 itime 953834 + itsplit 1 + acceleration/energ acceleration/energy drift too large 3.97237808243992 + 16.2773549618852 split increased to 2 itime 957780 + iMomenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out, acceleration/energy drift acceleration/energy drift too large 3.31646831657263 + 11.9039410117310 split increased to 2 itime 956320 + itsplit 1 + acceleration/energy drift too large 4.49533446311984 + 21.488160528624 acceleration/energy drift too large 5.38414219561191 + 26.4352159273356 split increased to 2 itime acceleration/energy drift too large 3.89859566759486 + 21.9791300661267 split increased to 2 itime 957802 + itsplit 1 + acceleration/energy drift too large 2.72523683040342 + 14.8148155754106 split increased to 2 itime 957840 + itsplit 1 + acceleration/energy drift too large 4.96832375725433 + 13.090697993701 acceleration/energy drift too large 4.60193826323601 + 13.7348068614570 split increased to 2 itime acceleration/energy drift too large 6.66253462506404 + 20.570304029426 acceleration/energy drift too large 5.92951079044894 + 16.3634341837448 Momenta zeroed out, time 191799.80 + acceleration/energy drift too large 2.64544735067624 + 10.6395262260571 split increased to 2 itime 959754 + itsplit 1 + acceleration/energy drift too large 9.44315544696384 + 41.765942651386 acceleration/energy drift too large 5.65801390253849 + 20.4756616096342 split increased to 2 itime 963563 + itsplit 1 +Momenta zeroed out, time Momenta zeroed out, time 192199.80 +Momenta zeroed out, time 192399.80 +Momenta zeroed out, time 192599.80 +Momenta zeroed out, time 192799.80 +Momenta zeroed out, time 192999.80 + acceleration/energy drift too large 9.06806748977124 + 23.2343184434549 split increased to 2 itime 965808 + itsplit 1 + acceleration/energy drift too large 7.84946278878137 + 33.2711825211968 split increased to 2 itime 965996 + itsplit 1 +Momenta zeroed out, time 193199.80 + acceleration/energy drift too large 5.00581753395694 + 34.6563975458967 split increased to 2 itime 966063 + itsplit 1 + acceleration/energy drift too large 7.50040902283547 + 77.4521722173567 split increased to 2 itime 966199 + itsplit 1 + acceleration/energy drift too large 1.87726144234057 + 19.1058122324199 split increased to 4 itime 966199 + itsplit 2 +Momenta zeroed out, time 193399.80 +Momenta zeroed out, time 193599.80 + acceleration/energy drift too large 6.43024968212869 + 12.4464001819574 split increased to 2 itime 968789 + itsplit 1 +Momenta zeroed out, time 193799.80 +Velocities reset to random values, time 193999.80 +Momenta zeroed out, time 193999.80 + acceleration/energy drift too large 4.32546972245940 + 18.1311176016618 split increased to 2 itime 970044 + itsplit 1 +Momenta zeroed out, time 194199.80 + acceleration/energy drift too large 4.59292055748771 + 10.7095511731698 split increased to 2 itime 971686 + itsplit 1 + acceleration/energy drift too large 4.09346318661243 + 11.2452749160718 split increased to 2 itime 971964 + itsplit 1 +Momenta zeroed out, time 194399.80 + acceleration/energy drift too large 6.11973463790244 + 24.6891223169401 split increased to 2 itime 972439 + itsplit 1 +Momenta zeroed out, time 194599.80 + acceleration/energy drift too large 11.6819733312600 + 75.9712401832968 split increased to 2 itime 973944 + itsplit 1 + acceleration/energy drift too large 2.44671889797482 + 11.0919171474423 split increased to 2 itime 973945 + itsplit 1 +Momenta zeroed out, time 194799.80 +Momenta zeroed out, time 194999.80 + acceleration/energy drift too large 3.99570502852789 + 12.9948956276383 split increased to 2 itime 975292 + itsplit 1 +Momenta zeroed out, time 195199.80 + acceleration/energy drift too large 10.6852441452841 + 43.6231657517162 split increased to 2 itime 976212 + itsplit 1 + acceleration/energy drift too large 2.35950521599345 + 11.2172358114790 split increased to 4 itime 976212 + itsplit 2 + acceleration/energy drift too large 7.00156731110027 + 18.8352269086030 split increased to 2 itime 976424 + itsplit 1 + acceleration/energy drift too large 5.55230673730389 + 35.7415700812389 split increased to 2 itime 976824 + itsplit 1 +Momenta zeroed out, time 195399.80 + acceleration/energy drift too large 6.23475482074541 + 46.7971178939029 split increased to 2 itime 977477 + itsplit 1 + acceleration/energy drift too large 9.04061407901680 + 29.4253435440728 split increased to 2 itime 977551 + itsplit 1 + acceleration/energy drift too large 7.37086982206154 + 22.4321268583601 split increased to 2 itime 977967 + itsplit 1 +Momenta zeroed out, time 195599.80 + acceleration/energy drift too large 2.25377943783644 + 10.7243983703321 split increased to 2 itime 978117 + itsplit 1 + acceleration/energy drift too large 4.51462398444627 + 12.7469667546236 split increased to 2 itime 978228 + itsplit 1 + acceleration/energy drift too large 5.01349113907848 + 26.8608685699119 split increased to 2 itime 978400 + itsplit 1 + acceleration/energy drift too large 6.80297229117564 + 17.4545399231858 split increased to 2 itime 978462 + itsplit 1 + acceleration/energy drift too large 3.94062794520281 + 17.2722080912516 split increased to 2 itime 978665 + itsplit 1 + acceleration/energy drift too large 4.81215513310067 + 14.4749325929729 split increased to 2 itime 978699 + itsplit 1 + acceleration/energy drift too large 5.64244401925093 + 24.2812631880006 split increased to 2 itime 978891 + itsplit 1 +Momenta zeroed out, time 195799.80 + acceleration/energy drift too large 4.75144964073074 + 19.0262725034283 split increased to 2 itime 979045 + itsplit 1 + acceleration/energy drift too large 1.99412389728480 + 11.5602911110384 split increased to 2 itime 979298 + itsplit 1 +Velocities reset to random values, time 195999.80 +Momenta zeroed out, time 195999.80 + acceleration/energy drift too large 5.03755053453835 + 11.4359733790366 split increased to 2 itime 980915 + itsplit 1 +Momenta zeroed out, time 196199.80 +Momenta zeroed out, time 196399.80 + acceleration/energy drift too large 4.96366033531864 + 13.6996318117142 split increased to 2 itime 982282 + itsplit 1 +Momenta zeroed out, time 196599.80 + acceleration/energy drift too large 8.84635184979238 + 31.1817508905273 split increased to 2 itime 983660 + itsplit 1 +Momenta zeroed out, time 196799.80 + acceleration/energy drift too large 7.17509126522235 + 49.9395600358616 split increased to 2 itime 984463 + itsplit 1 +Momenta zeroed out, time 196999.80 + acceleration/energy drift too large 4.13434169470231 + 13.4220958170776 split increased to 2 itime 985074 + itsplit 1 + acceleration/energy drift too large 10.5166767176306 + 56.9759317821006 spl acceleration/energy drift too large 2.34351800124292 + 11.4909315315077 split increased to 2 itime 987693 + itsplit 1 +Momenta zeroed out, time 197599.80 + acceleration/energy drift too large 3.76601121271389 + 14.2991494027425 split increased to 2 itime 988229 + itsplit 1 + acceleration/energy drift too large 3.82869405636985 + 12.0645070858949 split increased to 2 itime 988234 + itsplit 1 + acceleration/energy drift too large 7.11429905740657 + 22.3486877212264 split increased to 2 itime 988289 + itsplit 1 + acceleration/energy drift too large 4.51972435535045 + 13.3384234408289 split increased to 2 itime 988292 + itsplit 1 + acceleration/energy drift too large 5.13186608561540 + 13.7342913537981 split increased to Momenta zeroed out, time 197599.80 + acceleration/energy drift too large 6.44297953629283 + 20.7959780287786 split increased to 2 itime 988320 + itsplit 1 +Momenta zeroed out, time 197799.80 + acceleration/energy drift too large 4.43069010470873 + 12.7435368085645 split increased to 2 itime 989578 + itsplit 1 +Velocities reset to random values, time 197999.80 +Momenta zeroed out, time 197999.80 +Momenta zeroed out, time 198199.80 + acceleration/energy drift too large 10.6588690859357 + 81.0612954628771 split increased to 2 itime 991002 + itsplit 1 + acceleration/energy drift too large 13.3839340831687 + 70.3046134259940 split increased to 2 itime 991456 + itsplit 1 +Momenta zeroed out, time 198399.80 + acceleration/energy drift too large 4.61007642782181 + 10.6637606723730 split increased to 2 itime 992712 + itsplit 1 +Momenta zeroed out, time 198599.80 +Momenta zeroed out, time 198799.80 +Momenta zeroed out, time 198999.80 +Momenta zeroed out, time 199199.80 + acceleration/energy drift too large 9.17973060618728 + 38.5453483432012 split increased to 2 itime 996354 + itsplit 1 +Momenta zeroed out, time 199399.80 + acceleration/energy drift too large 4.27961895849881 + 14.0879565482862 split increased to 2 itime 997556 + itsplit 1 +Momenta zeroed out, time 199599.80 + acceleration/energy drift too large 2.36305951692659 + 13.8168569441252 split increased to 2 itime 998020 + itsplit 1 + acceleration/energy drift too large 2.50182605976131 + 17.2331789535385 split increased to 2 itime 998170 + itsplit 1 + acceleration/energy drift too large 5.49078735338840 + 13.8919807954360 split increased to 2 itime 998379 + itsplit 1 + acceleration/energy drift too large 5.43210924614767 + 40.7119742776104 split increased to 2 itime 998454 + itsplit 1 + acceleration/energy drift too large 1.37455871710174 + 11.3387763236621 split increased to 4 itime 998454 + itsplit 1 + acceleration/energy drift too large 5.44365655191251 + 18.4988197424900 split increased to 2 itime 998495 + itsplit 1 + acceleration/energy drift too large 4.05159504000104 + 12.3275263150554 split increased to 2 itime 998878 + itsplit 1 +Momenta zeroed out, time 199799.80 + acceleration/energy drift too large 5.41355107538355 + 15.2173956551334 split increased to 2 itime 999444 + itsplit 1 + acceleration/energy drift too large 1.30537891209497 + 10.5896054612517 split increased to 2 itime 999445 + itsplit 1 +Velocities reset to random values, time 199999.80 +Momenta zeroed out, time 199999.80 + + +=================================== Timing =================================== + + MD calculations setup: 7.81250E-03 + Energy & gradient evaluation: 3.10133E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.28328E+02 + + +============================ End of MD calculation =========================== + 7.81250E-03 + Energy & gradient evaluation: 3.09500E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.28027E+02 + + +============================ End of MD calculation =========================== + 194999.80 + acceleration/energy drift too large 4.69558591040740 + 11.9069795640147 split increased to 2 itime 975287 + itsplit 1 + acceleration/energy drift too large 6.83371735375700 + 17.9095603252752 split increased to 2 itime 975648 + itsplit 1 +Momenta zeroed out, time 195199.80 +Momenta zeroed out, time 195399.80 + acceleration/energy drift too large 5.12037759646051 + 24.1288718007440 split increased to 2 itime 977263 + itsplit 1 + acceleration/energy drift too large 3.15969650273464 + 10.9217440810535 split increased to 2 itime 977290 + itsplit 1 + acceleration/energy drift too large 3.65907225323641 + 16.2962577403857 split increased to 2 itime 977474 + itsplit 1 + acceleration/energy drift too large 8.25193794126763 + 39.4884818034570 split increased to 2 itime 977606 + itsplit 1 +Momenta zeroed out, time 195599.80 +Momenta zeroed out, time 195799.80 + acceleration/energy drift too large 4.27551299290571 + 12.6544913791505 split increased to 2 itime 979312 + itsplit 1 +Velocities reset to random values, time 195999.80 +Momenta zeroed out, time 195999.80 +Momenta zeroed out, time 196199.80 + acceleration/energy drift too large 2.62236048571330 + 17.1892491619200 split increased to 2 itime 981295 + itsplit 1 +Momenta zeroed out, time 196399.80 + acceleration/energy drift too large 1.97267096116682 + 10.1445976032020 split increased to 2 itime 982189 + itsplit 1 +Momenta zeroed out, time 196599.80 + acceleration/energy drift too large 7.02573691237466 + 11.3111429053584 split increased to 2 itime 983271 + itsplit 1 + acceleration/energy drift too large 7.01152489778519 + 16.0211605589940 split increased to 2 itime 983792 + itsplit 1 +Momenta zeroed out, time 196799.80 + acceleration/energy drift too large 4.61814123234931 + 12.1369681720135 split increased to 2 itime 984074 + itsplit 1 + acceleration/energy drift too large 2.26715667005644 + 13.5822423112286 split increased to 2 itime 984192 + itsplit 1 +Momenta zeroed out, time 196999.80 +Momenta zeroed out, time 197199.80 + acceleration/energy drift too large 2.40513132804405 + 10.5409628968269 split increased to 2 itime 986311 + itsplit 1 + acceleration/energy drift too large 4.82029469523786 + 10.0642744105285 split increased to 2 itime 986801 + itsplit 1 +Momenta zeroed out, time 197399.80 + acceleration/energy drift too large 14.8540654736194 + 67.5950338668522 split increased to 2 itime 987069 + itsplit 1 + acceleration/energy drift too large 3.35606221361014 + 13.8478021981559 split increased to 4 itime 987069 + itsplit 2 + acceleration/energy drift too large 3.64253063490701 + 10.8396405066243 split increased to 2 itime 987174 + itsplit 1 + acceleration/energy drift too large 7.59179474204829 + 19.0058051981394 split increased to 2 itime 987859 + itsplit 1 +Momenta zeroed out, time 197599.80 + acceleration/energy drift too large 3.36796700754071 + 10.1766559975682 split increased to 2 itime 988107 + itsplit 1 + acceleration/energy drift too large 6.61346971239204 + 19.9966230819614 split increased to 2 itime 988199 + itsplit 1 +Momenta zeroed out, time 197799.80 + acceleration/energy drift too large 4.99448869426890 + 11.7878789223994 split increased to 2 itime 989340 + itsplit 1 + acceleration/energy drift too large 7.62168417244133 + 33.6973599841808 split increased to 2 itime 989816 + itsplit 1 +Velocities reset to random values, time 197999.80 +Momenta zeroed out, time 197999.80 + acceleration/energy drift too large 6.16607967173047 + 13.3714944391459 split increased to 2 itime 990798 + itsplit 1 +Momenta zeroed out, time 198199.80 +Momenta zeroed out, time 198399.80 +Momenta zeroed out, time 198599.80 + acceleration/energy drift too large 3.58813707641396 + 16.1913226920392 split increased to 2 itime 993344 + itsplit 1 +Momenta zeroed out, time 198799.80 + acceleration/energy drift too large 4.23031294230189 + 17.2710248327068 split increased to 2 itime 994238 + itsplit 1 + acceleration/energy drift too large 6.74599701337770 + 21.3146611271713 split increased to 2 itime 994662 + itsplit 1 + acceleration/energy drift too large 4.81508945006708 + 12.0823685688612 split increased to 2 itime 994760 + itsplit 1 +Momenta zeroed out, time 198999.80 +Momenta zeroed out, time 199199.80 +Momenta zeroed out, time 199399.80 + acceleration/energy drift too large 2.79025031816820 + 10.1232192228505 split increased to 2 itime 997081 + itsplit 1 + acceleration/energy drift too large 3.78742591849701 + 22.1137442113579 split increased to 2 itime 997343 + itsplit 1 + acceleration/energy drift too large 4.12717982142160 + 21.5524130644397 split increased to 2 itime 997996 + itsplit 1 + acceleration/energy drift too large 2.73512301439209 + 10.7386908675757 split increased to 2 itime 997997 + itsplit 1 +Momenta zeroed out, time 199599.80 + acceleration/energy drift too large 7.27066480627246 + 14.5926988958656 split increased to 2 itime 998019 + itsplit 1 +Momenta zeroed out, time 199799.80 + acceleration/energy drift too large 4.92126196955127 + 12.1188046082172 split increased to 2 itime 999285 + itsplit 1 + acceleration/energy drift too large 3.38631005032989 + 11.4407218724045 split increased to 2 itime 999577 + itsplit 1 + acceleration/energy drift too large 5.99301612548540 + 11.1957880528319 split increased to 2 itime 999633 + itsplit 1 + acceleration/energy drift too large 3.26205798226750 + 21.1112980169906 split increased to 2 itime 999693 + itsplit 1 + acceleration/energy drift too large 6.59408485639142 + 11.9562694221615 split increased to 2 itime 999817 + itsplit 1 +Velocities reset to random values, time 199999.80 +Momenta zeroed out, time 199999.80 + + +=================================== Timing =================================== + + MD calculations setup: 3.90625E-03 + Energy & gradient evaluation: 3.10156E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.29133E+02 + + +============================ End of MD calculation =========================== + acceleration/energy drift too large 10.1786842777894 + 46.7576410332213 split increased to 2 itime 971049 + itsplit 1 + acceleration/energy drift too large 2.43321675724925 + 10.7117871166271 split increased to 4 itime 971049 + itsplit 2 + acceleration/energy drift too large 4.06152838680589 + 11.9826314510086 Momenta zeroed out, time 193599.80 + acceleration/energy drift too large 3.77104281465313 + 10.902787343792Momenta zeroed out, time 194599.80 +Momenta zeroed out, time 194799.80 + acceleration/energy drift too large 10.5482544398762 + 62.0635176580857 split increased to 2 itime 974722 + itsplit 1 +Momenta zeroed out, time 194999.80 +Momenta zeroed out, time 195199.80 +Momenta zeroed out, time 195399.80 + acceleration/energy drift too large 3.25148883903749 + 13.1578193500419 split increased to 2 itime 977689 + itsplit 1 +Momenta zeroed out, time 195599.80 +Momenta zeroed out, time 195799.80 + acceleration/energy drift too large 2.73368965119320 + 11.1420487874300 split increased to 2 itime 979236 + itsplit 1 + acceleration/energy drift too large 3.87588048388853 + 19.2514398290789 split increased to 2 itime 979439 + itsplit 1 + acceleration/energy drift too large 7.22343534493130 + 19.0580666773249 split increased to 2 itime 979568 + itsplit 1 +Velocities reset to random values, time 195999.80 +Momenta zeroed out, time 195999.80 + acceleration/energy drift too large 6.10454980510116 + 17.1048212647806 split increased to 2 itime 980293 + itsplit 1 +Momenta zeroed out, time 196199.80 + acceleration/energy drift too large 5.06247145805084 + 13.7507421634542 split increased to 2 itime 981770 + itsplit 1 + acceleration/energy drift too large 3.36260438356351 + 12.6079161495256 split increased to 2 itime 981832 + itsplit 1 +Momenta zeroed out, time 196399.80 + acceleration/energy drift too large 4.52950401698399 + 17.2816837666790 split increased to 2 itime 982104 + itsplit 1 + acceleration/energy drift too large 3.10819653882091 + 20.4046859086881 split increased to 2 itime 982829 + itsplit 1 + acceleration/energy drift too large 4.61470876695316 + 20.8276310463731 split increased to 2 itime 982908 + itsplit 1 +Momenta zeroed out, time 196599.80 + acceleration/energy drift too large 5.04103508644578 + 14.8481626843086 split increased to 2 itime 983572 + itsplit 1 +Momenta zeroed out, time 196799.80 + acceleration/energy drift too large 2.27719684760826 + 17.0061577757566 split increased to 2 itime 984267 + itsplit 1 + acceleration/energy drift too large 3.53131459747038 + 19.7164410738574 split increased to 2 itime 984991 + itsplit 1 +Momenta zeroed out, time 196999.80 +Momenta zeroed out, time 197199.80 + acceleration/energy drift too large 6.36209700533266 + 24.4231145427023 split increased to 2 itime 986360 + itsplit 1 + acceleration/energy drift too large 7.76661575148519 + 28.3627855909819 split increased to 2 itime 986605 + itsplit 1 + acceleration/energy drift too large 7.49428625394676 + 18.7491586231141 split increased to 2 itime 986765 + itsplit 1 +Momenta zeroed out, time 197399.80 + acceleration/energy drift too large 5.87471478936951 + 25.4728404100841 split increased to 2 itime 987597 + i acceleration/energ acceleration/energy drift too large 7.71688781798910 + 20.9577792033999 split increased to 2 itime 987764 + itsplit 1 +Momenta zeroed out, time 197599.80 +Momenta zeroed out, time 197799.80 +Velocities reset to random values, time 197999.80 +Momenta zeroed out, time 197999.80 + acceleration/energy drift too large 5.49450046993687 + 31.2915598258360 split increased to 2 itime 990562 + itsplit 1 + acceleration/energy drift too large 12.0989636012990 + 71.2811509320371 split increased to 2 itime 990871 + itsplit 1 +Momenta zeroed out, time 198199.80 +Momenta zeroed out, time 198399.80 + acceleration/energy drift too large 3.70055318705559 + 30.4357210900394 split increased to 2 itime 992160 + itsplit 1 +Momenta zeroed out, time 198599.80 +Momenta zeroed out, time 198799.80 + acceleration/energy drift too large 3.48965624859399 + 18.1331088146885 split increased to 2 itime 994478 + itsplit 1 + acceleration/energy drift too large 5.06099283266276 + 10.2193172722706 split increased to 2 itime 994725 + itsplit 1 + acceleration/energy drift too large 7.31045039350759 + 32.7307016964451 split increased to 2 itime 994863 + itsplit 1 +Momenta zeroed out, time 198999.80 + acceleration/energy drift too large 10.4228354122825 + 42.1568953446190 split increased to 2 itime 995038 + itsplit 1 +Momenta zeroed out, time 199199.80 + acceleration/energy drift too large 4.46787991659713 + 10.0687417846305 split increased to 2 itime 996018 + itsplit 1 +Momenta zeroed out, time 199399.80 + acceleration/energy drift too large 5.93974961982382 + 16.3232861464682 split increased to 2 itime 997205 + itsplit 1 +Momenta zeroed out, time 199599.80 + acceleration/energy drift too large 2.56397671143589 + 20.3015623452405 split increased to 2 itime 998560 + itsplit 1 + acceleration/energy drift too large 2.21974007554222 + 10.1461925712458 split increased to 2 itime 998625 + itsplit 1 + acceleration/energy drift too large 5.52760645235833 + 20.0243731718174 split increased to 2 itime 998640 + itsplit 1 + acceleration/energy drift too large 1.85257620490044 + 10.7273400914019 split increased to 2 itime 998768 + itsplit 1 +Momenta zeroed out, time 199799.80 + acceleration/energy drift too large 6.47811246347802 + 16.4808388069572 split increased to 2 itime 999517 + itsplit 1 + acceleration/energy drift too large 2.12286471709123 + 12.7308307963350 split increased to 2 itime 999518 + itsplit 1 +Velocities reset to random values, time 199999.80 +Momenta zeroed out, time 199999.80 + + +=================================== Timing =================================== + + MD calculations setup: 3.90625E-03 + Energy & gradient evaluation: 3.11238E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.29824 acceleration/energy drift too large 3.18389184027980 + 24.8829823705052 split increased to 2 itime 995773 + itsplit 1 +Momenta zeroed out, time 199199.80 +Momenta zeroed out, time 199399.80 + acceleration/energy drift too large 7.31572170763760 + 25.5772032618436 split increased to 2 itime 997175 + itsplit 1 + acceleration/energy drift too large 4.85335825830500 + 25.5796907089096 split increased to 2 itime 997513 + itsplit 1 + acceleration/energy drift too large 11.5673368138012 + 55.7166951829284 split increased to 2 itime 997680 + itsplit 1 + acceleration/energy drift too large 4.71967823597118 + 28.0799059081904 split increased to 2 itime 997868 + itsplit 1 +Momenta zeroed out, time 199599.80 +Momenta zeroed out, time 199799.80 + acceleration/energy drift too large 4.96419464098664 + 11.5661326920047 split increased to 2 itime 999326 + itsplit 1 + acceleration/energy drift too large 10.3327414032263 + 45.7725751628240 split increased to 2 itime 999972 + itsplit 1 +Velocities reset to random values, time 199999.80 +Momenta zeroed out, time 199999.80 + + +=================================== Timing =================================== + + MD calculations setup: 7.81250E-03 + Energy & gradient evaluation: 3.12188E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.31402E+02 + + +============================ End of MD calculation =========================== +e 966829 + itsplit 1 +Momenta zeroed out, time 193399.80 + acceleration/energy drift too large 6.09738018938475 + 17.6314293360749 split increased to 2 itime 967904 + itsplit 1 +Momenta zeroed out, time 193599.80 +Momenta zeroed out, time 193799.80 + acceleration/energy drift too large 7.98074532860631 + 24.1276559585278 split increased to 2 itime 969226 + itsplit 1 +Velocities reset to random values, time 193999.80 +Momenta zeroed out, time 193999.80 +Momenta zeroed out, time 194199.80 + acceleration/energy drift too large 4.31774413948208 + 12.2699214561607 split increased to 2 itime 971221 + itsplit 1 + acceleration/energy drift too large 5.95124096939595 + 17.9484070712339 split increased to 2 itime 971721 + itsplit 1 +Momenta zeroed out, time 194399.80 + acceleration/energy drift too large 3.58516038021098 + 10.8079783161619 split increased to 2 itime 972216 + itsplit 1 + acceleration/energy drift too large 2.95879406515904 + 10.4779843150970 split increased to 2 itime 972223 + itsplit 1 + acceleration/energy drift too large 3.79418590921630 + 10.9552927290145 split increased to 2 itime 972653 + itsplit 1 +Momenta zeroed out, time 194599.80 +Momenta zeroed out, time 194799.80 + acceleration/energy drift too large 6.05072514497474 + 13.3993326236489 split increased to 2 itime 974719 + itsplit 1 + acceleration/energy drift too large 3.13067203763366 + 19.5939650548585 split increased to 2 itime 974840 + itsplit 1 + acceleration/energy drift too large 3.95837786404561 + 23.1163106169423 split increased to 2 itime 974861 + itsplit 1 +Momenta zeroed out, time 194999.80 + acceleration/energy drift too large 6.46139451304006 + 18.2194589056438 split increased to 2 itime 975092 + itsplit 1 + acceleration/energy drift too large 4.37815446368853 + 14.8881826940714 split increased to 2 itime 975181 + itsplit 1 +Momenta zeroed out, time 195199.80 + acceleration/energy drift too large 8.94056274712577 + 18.3348416591771 split increased to 2 itime 976838 + itsplit 1 +Momenta zeroed out, time 195399.80 + acceleration/energy drift too large 3.17811063228852 + 10.7870331570982 split increased to 2 itime 977106 + itsplit 1 + acceleration/energy drift too large 4.92862625589482 + 23.8578798752685 split increased to 2 itime 977170 + itsplit 1 + acceleration/energy drift too large 4.66969665273974 + 20.0235150450412 split increased to 2 itime 977310 + itsplit 1 +Momenta zeroed out, time 195599.80 + acceleration/energy drift too large 6.31981451324586 + 18.2365336412299 split increased to 2 itime 978272 + itsplit 1 +Momenta zeroed out, time 195799.80 + acceleration/energy drift too large 6.02385864576913 + 39.7369547781909 split increased to 2 itime 979237 + itsplit 1 + acceleration/energy drift too large 4.40394897672679 + 11.8116199504780 split increased to 2 itime 979464 + itsplit 1 +Velocities reset to random values, time 195999.80 +Momenta zeroed out, time 195999.80 + acceleration/energy drift too large 3.20450470934542 + 11.0202686829428 split increased to 2 itime 980228 + itsplit 1 + acceleration/energy drift too large 6.38952607553736 + 16.0594439300712 split increased to 2 itime 980684 + itsplit 1 +Momenta zeroed out, time 196199.80 + acceleration/energy drift too large 7.78804328892805 + 26.8403339319769 split increased to 2 itime 981240 + itsplit 1 + acceleration/energy drift too large 1.24876306825915 + 12.5056228934794 split increased to 2 itime 981241 + itsplit 1 + acceleration/energy drift too large 2.97302334832781 + 23.2976270437425 split increased to 2 itime 981515 + itsplit 1 + acceleration/energy drift too large 12.8430012799935 + 91.9115784193341 split increased to 2 itime 981690 + itsplit 1 + acceleration/energy drift too large 4.46719553686041 + 11.8470758824116 split increased to 2 itime 981753 + itsplit 1 +Momenta zeroed out, time 196399.80 + acceleration/energy drift too large 4.88595885157546 + 11.1275620737281 split increased to 2 itime 982273 + itsplit 1 + acceleration/energy drift too large 4.66343188472195 + 10.0559671318158 split increased to 2 itime 982390 + itsplit 1 +Momenta zeroed out, time 196599.80 + acceleration/energy drift too large 4.37812318478980 + 15.9928840505163 split increased to 2 itime 983203 + itsplit 1 + acceleration/energy drift too large 4.88738491703513 + 23.2054105897283 split increased to 2 itime 983510 + itsplit 1 +Momenta zeroed out, time 196799.80 + acceleration/energy drift too large 3.10396152562834 + 10.5529889771938 split increased to 2 itime 984510 + itsplit 1 + acceleration/energy drift too large 8.16197016949824 + 29.4308822858313 split increased to 2 itime 984574 + itsplit 1 + acceleration/energy drift too large 2.91546058052582 + 11.1579490588057 split increased to 2 itime 984602 + itsplit 1 + acceleration/energy drift too large 6.30491878830703 + 49.0196799165929 split increased to 2 itime 984617 + itsplit 1 + acceleration/energy drift too large 3.75218786990871 + 21.5851745613676 split increased to 2 itime 984872 + itsplit 1 +Momenta zeroed out, time 196999.80 +Momenta zeroed out, time 197199.80 + acceleration/energy drift too large 5.59125203968435 + 12.5047463643441 split increased to 2 itime 986040 + itsplit 1 + acceleration/energy drift too large 3.74699636242675 + 11.9372080567886 split increased to 2 itime 986194 + itsplit 1 + acceleration/energy drift too large 7.58817482583494 + 37.0904571182384 split increased to 2 itime 986928 + itsplit 1 +Momenta zeroed out, time 197399.80 + acceleration/energy drift too large 4.50513569594190 + 10.9192386352871 split increased to 2 itime 987024 + itsplit 1 + acceleration/energy drift too large 4.12571354746550 + 10.6293346754759 split increased to 2 itime 987029 + itsplit 1 + acceleration/energy drift too large 3.73572258866277 + 11.1814169100963 split increased to 2 itime 987031 + itsplit 1 + acceleration/energy drift too large 3.86609612898489 + 10.5462247101234 split increased to 2 itime 987038 + itsplit 1 + acceleration/energy drift too large 4.33560533849486 + 13.1331825679695 split increased to 2 itime 987781 + itsplit 1 +Momenta zeroed out, time 197599.80 +Momenta zeroed out, time 197799.80 + acceleration/energy drift too large 6.03135024983782 + 12.6897391810652 split increased to 2 itime 989112 + itsplit 1 + acceleration/energy drift too large 3.57246750276514 + 10.8496504780646 split increased to 2 itime 989160 + itsplit 1 + acceleration/energy drift too large 5.42402302719850 + 21.6422785941157 split increased to 2 itime 989209 + itsplit 1 + acceleration/energy drift too large 4.65347438371249 + 11.9523529506822 split increased to 2 itime 989256 + itsplit 1 + acceleration/energy drift too large 10.4951462726573 + 53.1157136504605 split increased to 2 itime 989356 + itsplit 1 + acceleration/energy drift too large 10.9246413445477 + 50.4393083850469 split increased to 2 itime 989853 + itsplit 1 + acceleration/energy drift too large 1.39062431519259 + 10.4258916050211 split increased to 2 itime 989857 + itsplit 1 + acceleration/energy drift too large 5.77904595209665 + 10.8940276262491 split increased to 2 itime 989916 + itsplit 1 +Velocities reset to random values, time 197999.80 +Momenta zeroed out, time 197999.80 + acceleration/energy drift too large 4.46906849845092 + 20.3729615836489 split increased to 2 itime 990205 + itsplit 1 + acceleration/energy drift too large 5.18835691109561 + 28.6834714208916 split increased to 2 itime 990385 + itsplit 1 + acceleration/energy drift too large 3.39012236527962 + 13.5138582779323 split increased to 2 itime 990563 + itsplit 1 +Momenta zeroed out, time 198199.80 + acceleration/energy drift too large 11.8041769604181 + 48.1890080589515 split increased to 2 itime 991651 + itsplit 1 +Momenta zeroed out, time 198399.80 + acceleration/energy drift too large 4.69647696027024 + 11.4661766501422 split increased to 2 itime 992021 + itsplit 1 + acceleration/energy drift too large 3.22985644436729 + 11.0861851403751 split increased to 2 itime 992055 + itsplit 1 + acceleration/energy drift too large 5.97452003820278 + 21.5142460062306 split increased to 2 itime 992729 + itsplit 1 +Momenta zeroed out, time 198599.80 + acceleration/energy drift too large 9.93293988500426 + 36.9250560109970 split increased to 2 itime 993581 + itsplit 1 +Momenta zeroed out, time 198799.80 + acceleration/energy drift too large 8.66867441550599 + 31.0219190246367 split increased to 2 itime 994764 + itsplit 1 +Momenta zeroed out, time 198999.80 +Momenta zeroed out, time 199199.80 + acceleration/energy drift too large 6.68706033694623 + 38.9379898859313 split increased to 2 itime 996714 + itsplit 1 +Momenta zeroed out, time 199399.80 +Momenta zeroed out, time 199599.80 + acceleration/energy drift too large 5.97110328198255 + 24.1398449289532 split increased to 2 itime 998817 + itsplit 1 +Momenta zeroed out, time 199799.80 + acceleration/energy drift too large 3.29684564246782 + 14.5404099772931 split increased to 2 itime 999661 + itsplit 1 +Velocities reset to random values, time 199999.80 +Momenta zeroed out, time 199999.80 + + +=================================== Timing =================================== + + MD calculations setup: 3.90625E-03 + Energy & gradient evaluation: 3.07957E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.26465E+02 + + +============================ End of MD calculation =========================== diff --git a/examples/unres/new/MD/Berendsen/ff_gab/start.mat b/examples/unres/new/MD/Berendsen/ff_gab/start.mat new file mode 100755 index 0000000..25089bc --- /dev/null +++ b/examples/unres/new/MD/Berendsen/ff_gab/start.mat @@ -0,0 +1,12 @@ +#PBS -N Ber-gab-MD +#PBS -q dque +#PBS -l nodes=1:ppn=8 +# #PBS -l mem=2gb +#PBS -l walltime=2:00:00 + +setenv MPIRUN "/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/bin/mpirun " +setenv NPROCS `cat $PBS_NODEFILE | wc -l` + +cd $PBS_O_WORKDIR +$MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS unres.csh + diff --git a/examples/unres/new/MD/Berendsen/ff_gab/unres.csh b/examples/unres/new/MD/Berendsen/ff_gab/unres.csh new file mode 100755 index 0000000..c98ab23 --- /dev/null +++ b/examples/unres/new/MD/Berendsen/ff_gab/unres.csh @@ -0,0 +1,23 @@ +#!/bin/csh -f +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1L2Y_MD +setenv OUT1FILE YES +#----------------------------------------------------------------------------- +setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe +#----------------------------------------------------------------------------- +setenv DD /users/aks255/newUNRES/unres/PARAM +setenv BONDPAR $DD/bond.parm +setenv THETPAR $DD/thetaml.5parm +setenv ROTPAR $DD/scgauss.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +setenv SCCORPAR $DD/rotcorr_AM1.parm +#setenv SCCORPAR $DD/sccor_pdb_shelly.dat +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +#----------------------------------------------------------------------------- +$UNRES_BIN $* diff --git a/examples/unres/new/MD/Langevin/ff_1l2y/1L2Y_MD.inp b/examples/unres/new/MD/Langevin/ff_1l2y/1L2Y_MD.inp new file mode 100644 index 0000000..ce9ff7e --- /dev/null +++ b/examples/unres/new/MD/Langevin/ff_1l2y/1L2Y_MD.inp @@ -0,0 +1,15 @@ +1L2Y with Langevin thermostat in ff_1l2y MD simulation +SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 RESPA +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.20 damax=10.0 lang=1 & +t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=512 +WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & +WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0 & +CUTOFF=7.00000 WCORR4=0.00000 +../../../1L2Y.pdb +22 + D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO + SER D + 0 + 0 diff --git a/examples/unres/new/MD/Langevin/ff_1l2y/1L2Y_MD.intin b/examples/unres/new/MD/Langevin/ff_1l2y/1L2Y_MD.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MD/Langevin/ff_1l2y/1L2Y_MD.out_GB000 b/examples/unres/new/MD/Langevin/ff_1l2y/1L2Y_MD.out_GB000 new file mode 100644 index 0000000..10335dc --- /dev/null +++ b/examples/unres/new/MD/Langevin/ff_1l2y/1L2Y_MD.out_GB000 @@ -0,0 +1,441 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_MD.inp + Output file : 1L2Y_MD.out_GB000 + + Sidechain potential file : + /users/aks255/newUNRES/unres/PARAM/scinter_GB.parm + SCp potential file : /users/aks255/newUNRES/unres/PARAM/scp.parm + Electrostatic potential file : + /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/sccor_pdb_shelly.dat + Bond & inertia constant file : + /users/aks255/newUNRES/unres/PARAM/bond_AM1.parm + Bending parameter file : + /users/aks255/newUNRES/unres/PARAM/theta_abinitio.parm + Rotamer parameter file : + /users/aks255/newUNRES/unres/PARAM/rotamers_AM1_aura.10022007.parm + Threading database : + /users/aks255/newUNRES/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 2.5 build 298 + compiled Thu Jul 5 05:49:13 2012 + compiled by jal47@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.9-69.fc13.x86_64 + OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -g -ip -w -CB + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + Start reading THETA_PDB + End reading THETA_PDB + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 2 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 1000000 + Initial time step of numerical integration: 0.20000 natural units + 9.78000 fs +A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. +Short-range force cutoff 2.00 lambda 0.30 +Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 +Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 + Maximum velocity threshold to reduce velocities: 20.00000 + Frequency of property output: 10000 + Frequency of coordinate output: 10000 + +Langevin dynamics calculation with direct integration of Langevin equations + + Temperature: 300.00000 + Viscosity of the solvent: 0.89040 + Radius of solvent molecule: 1.40000 + Scaling factor of the friction forces: 0.02000 + Eta of the solvent in natural units: 49.27846 + +Radii of site types and friction coefficients and std's of stochastic forces of fully exposed sites + + p 2.50 3.84372 4.78549 + CYS 5.00 6.30764 6.13033 + MET 6.20 7.49033 6.68037 + PHE 6.80 8.08167 6.93906 + ILE 6.20 7.49033 6.68037 + LEU 6.30 7.58888 6.72418 + VAL 5.80 7.09610 6.50220 + TRP 7.20 8.47589 7.10629 + TYR 6.90 8.18022 6.98124 + ALA 4.60 5.91342 5.93567 + GLY 3.80 5.12496 5.52580 + THR 5.60 6.89898 6.41125 + SER 4.80 6.11053 6.03378 + GLN 6.10 7.39177 6.63628 + ASN 5.70 6.99754 6.45688 + GLU 6.10 7.39177 6.63628 + ASP 5.60 6.89898 6.41125 + HIS 6.20 7.49033 6.68037 + ARG 6.80 8.08167 6.93906 + LYS 6.30 7.58888 6.72418 + PRO 5.60 6.89898 6.41125 + +============================== End of MD run setup ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file ../../../1L2Y.pdb + Nres: 21 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 + 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 + 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 + 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 + 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 + 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 + 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 + 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 + 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 + 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 + 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 + 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 + 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 + 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 + 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 + 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 + 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 + 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 + 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 + 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 + 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 + 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 +nsup= 20 nstart_sup= 2 + ITEL + 1 21 0 + 2 14 1 + 3 5 1 + 4 8 1 + 5 4 1 + 6 13 1 + 7 7 1 + 8 5 1 + 9 19 1 + 10 16 1 + 11 10 1 + 12 10 2 + 13 20 1 + 14 12 1 + 15 12 1 + 16 10 1 + 17 18 2 + 18 20 2 + 19 20 2 + 20 20 1 + 21 12 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +ASN 2 -180.0 180.0 +LEU 3 -180.0 180.0 +TYR 4 -180.0 180.0 +ILE 5 -180.0 180.0 +GLN 6 -180.0 180.0 +TRP 7 -180.0 180.0 +LEU 8 -180.0 180.0 +LYS 9 -180.0 180.0 +ASP 10 -180.0 180.0 +GLY 11 -180.0 180.0 +GLY 12 -180.0 180.0 +PRO 13 -180.0 180.0 +SER 14 -180.0 180.0 +SER 15 -180.0 180.0 +GLY 16 -180.0 180.0 +ARG 17 -180.0 180.0 +PRO 18 -180.0 180.0 +PRO 19 -180.0 180.0 +PRO 20 -180.0 180.0 +SER 21 -180.0 180.0 +D 22 -180.0 180.0 +nsup= 20 + nsup= 20 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 21 + IZ_SC= 0 + Contact order: 0.308441558441558 + Shifting contacts: 2 2 + 1 ILE 5 ASN 2 + 2 TRP 7 TYR 4 + 3 LEU 8 TYR 4 + 4 LEU 8 ILE 5 + 5 LYS 9 GLN 6 + 6 GLY 12 TRP 7 + 7 GLY 12 LEU 8 + 8 SER 14 GLY 11 + 9 SER 15 ASP 10 + 10 SER 15 GLY 11 + 11 PRO 19 TRP 7 + 12 PRO 20 LEU 3 + 13 PRO 20 TYR 4 + 14 PRO 20 TRP 7 +Extended chain initial geometry. + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000 +GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Mesoscopic molecular dynamics (MD) calculation. + +******************************************************************************** + + Calling chainbuild +====================MD calculation start==================== + Initial velocities randomly generated + Initial velocities + 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778 + 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342 + 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277 + 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707 + 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511 + 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531 + 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722 + 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594 + 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329 + 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000 + 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000 + 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057 + 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398 + 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655 + 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000 + 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245 + 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907 + 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978 + 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270 + 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957 + 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + 1.837610523517500E-017 -2.960594732333751E-018 9.596410511702503E-018 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044 +LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795 +TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147 +ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530 +GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291 +TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994 +LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795 +LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786 +ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078 +GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000 +GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000 +PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456 +SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587 +SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587 +GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000 +ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767 +PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456 +PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456 +PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456 +SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587 +D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 180.000 180.000 +GLY 12 3.800 90.000 180.000 0.000 180.000 180.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 180.000 180.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 180.000 180.000 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -1.947821E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 2.387106E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -7.520330E+00 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -2.624923E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 1.118676E+02 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.933948E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 8.868295E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 2.664535E-15 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -2.547586E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -4.501075E+00 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.197932E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= -1.258124E+00 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 9.498513E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 1.150741E+02 (total) + +Initial: + Kinetic energy 3.16218E+01 + potential energy 1.15074E+02 + total energy 1.46696E+02 + + maximum acceleration 4.85027E+00 + + + +=================================== Timing =================================== + + MD calculations setup: 1.17188E-02 + Energy & gradient evaluation: 3.75566E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 4.51895E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 457.273437500000 sec diff --git a/examples/unres/new/MD/Langevin/ff_1l2y/1L2Y_MD_000.rst b/examples/unres/new/MD/Langevin/ff_1l2y/1L2Y_MD_000.rst new file mode 100644 index 0000000..d71b5f9 --- /dev/null +++ b/examples/unres/new/MD/Langevin/ff_1l2y/1L2Y_MD_000.rst @@ -0,0 +1,90 @@ + 200000.000002666 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b/examples/unres/new/MD/Langevin/ff_1l2y/fort.2 new file mode 100644 index 0000000..9e06a6e --- /dev/null +++ b/examples/unres/new/MD/Langevin/ff_1l2y/fort.2 @@ -0,0 +1,20 @@ + Start reading THETA_PDB + End reading THETA_PDB +====================MD calculation start==================== + + +=================================== Timing =================================== + + MD calculations setup: 7.81250E-03 + Energy & gradient evaluation: 3.80863E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 4.57230E+02 + + +============================ End of MD calculation =========================== +setup: 0.00000E+00 + MD steps: 4.57145E+02 + + +============================ End of MD calculation =========================== diff --git a/examples/unres/new/MD/Langevin/ff_1l2y/start.mat b/examples/unres/new/MD/Langevin/ff_1l2y/start.mat new file mode 100755 index 0000000..df97eb2 --- /dev/null +++ b/examples/unres/new/MD/Langevin/ff_1l2y/start.mat @@ -0,0 +1,12 @@ +#PBS -N lang-1l2y-MD +#PBS -q dque +#PBS -l nodes=1:ppn=8 +# #PBS -l mem=4gb +#PBS -l walltime=2:00:00 + +setenv MPIRUN "/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/bin/mpirun " +setenv NPROCS `cat $PBS_NODEFILE | wc -l` + +cd $PBS_O_WORKDIR +$MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS unres.csh + diff --git a/examples/unres/new/MD/Langevin/ff_1l2y/unres.csh b/examples/unres/new/MD/Langevin/ff_1l2y/unres.csh new file mode 100755 index 0000000..633b4ef --- /dev/null +++ b/examples/unres/new/MD/Langevin/ff_1l2y/unres.csh @@ -0,0 +1,29 @@ +#!/bin/csh +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1L2Y_MD +setenv OUT1FILE YES +#----------------------------------------------------------------------------- +#setenv UNRES_BIN /users/czarek/UNRES/export_v3/bin/unres_120111_mpich1_newparm.exe +#setenv UNRES_BIN /users/pk376/unres3/master/bin/unres/MD/unres_MD_Tc-pgf90.exe +setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe +#----------------------------------------------------------------------------- +#setenv DD /users/czarek/UNRES/export_v3/PARAM +setenv DD /users/aks255/newUNRES/unres/PARAM +setenv BONDPAR $DD/bond_AM1.parm +setenv THETPAR $DD/theta_abinitio.parm +setenv THETPARPDB $DD/thetaml.5parm +setenv ROTPARPDB $DD/scgauss.parm +setenv ROTPAR $DD/rotamers_AM1_aura.10022007.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/scinter_${POT}.parm +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +#setenv SCCORPAR $DD/rotcorr_AM1.parm +setenv SCCORPAR $DD/sccor_pdb_shelly.dat +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +setenv PRINT_PARM NO +#----------------------------------------------------------------------------- +$UNRES_BIN $* diff --git a/examples/unres/new/MD/Langevin/ff_gab/1L2Y_MD.inp b/examples/unres/new/MD/Langevin/ff_gab/1L2Y_MD.inp new file mode 100644 index 0000000..d5b3364 --- /dev/null +++ b/examples/unres/new/MD/Langevin/ff_gab/1L2Y_MD.inp @@ -0,0 +1,15 @@ +1L2Y with Langevin thermostat in ff_gab MD simulation +SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.20 damax=10.0 lang=1 & +t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=512 +WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & +WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & +WVDWPP=0.11371 WHPB=1.00000 & +CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0 +../../../1L2Y.pdb +22 + D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO + SER D + 0 + 0 diff --git a/examples/unres/new/MD/Langevin/ff_gab/1L2Y_MD.intin b/examples/unres/new/MD/Langevin/ff_gab/1L2Y_MD.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MD/Langevin/ff_gab/1L2Y_MD.out_GB000 b/examples/unres/new/MD/Langevin/ff_gab/1L2Y_MD.out_GB000 new file mode 100644 index 0000000..0c9c3eb --- /dev/null +++ b/examples/unres/new/MD/Langevin/ff_gab/1L2Y_MD.out_GB000 @@ -0,0 +1,435 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_MD.inp + Output file : 1L2Y_MD.out_GB000 + + Sidechain potential file : + /users/czarek/UNRES/export_v3/PARAM/scinter_GB.parm + SCp potential file : /users/czarek/UNRES/export_v3/PARAM/scp.parm + Electrostatic potential file : + /users/czarek/UNRES/export_v3/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/czarek/UNRES/export_v3/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/czarek/UNRES/export_v3/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/czarek/UNRES/export_v3/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/czarek/UNRES/export_v3/PARAM/rotcorr_AM1.parm + Bond & inertia constant file : /users/czarek/UNRES/export_v3/PARAM/bond.parm + Bending parameter file : + /users/czarek/UNRES/export_v3/PARAM/thetaml.5parm + Rotamer parameter file : + /users/czarek/UNRES/export_v3/PARAM/scgauss.parm + Threading database : + /users/czarek/UNRES/export_v3/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 04/08/11 11:00AM by czarek + ++++ Compile info ++++ + Version 2.5 build 36 + compiled Thu Dec 1 05:12:23 2011 + compiled by czarek@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.8-68.fc13.x86_64 + OS version: #1 SMP Thu Feb 17 15:03:58 UTC 2011 + flags: + CPPFLAGS = -DCRYST_BOND -DCRYST_THETA -DCRYST_S... + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -O3 -ip -w + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + BIN = ../bin/unres_120111_mpich1_oldparm.exe + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + ++++ End of compile info ++++ + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed= -3059742 + ran_num 0.273754117333397 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 2 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 1000000 + Initial time step of numerical integration: 0.20000 natural units + 9.78000 fs +A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. +Short-range force cutoff 2.00 lambda 0.30 +Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 +Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 + Maximum velocity threshold to reduce velocities: 20.00000 + Frequency of property output: 10000 + Frequency of coordinate output: 10000 + +Langevin dynamics calculation with direct integration of Langevin equations + + Temperature: 300.00000 + Viscosity of the solvent: 0.89040 + Radius of solvent molecule: 1.40000 + Scaling factor of the friction forces: 0.02000 + Eta of the solvent in natural units: 49.27846 + +Radii of site types and friction coefficients and std's of stochastic forces of fully exposed sites + + p 5.00 6.30764 6.13033 + CYS 5.00 6.30764 6.13033 + MET 6.20 7.49033 6.68037 + PHE 6.80 8.08167 6.93906 + ILE 6.20 7.49033 6.68037 + LEU 6.30 7.58888 6.72418 + VAL 5.80 7.09610 6.50220 + TRP 7.20 8.47589 7.10629 + TYR 6.90 8.18022 6.98124 + ALA 4.60 5.91342 5.93567 + GLY 3.80 5.12496 5.52580 + THR 5.60 6.89898 6.41125 + SER 4.80 6.11053 6.03378 + GLN 6.10 7.39177 6.63628 + ASN 5.70 6.99754 6.45688 + GLU 6.10 7.39177 6.63628 + ASP 5.60 6.89898 6.41125 + HIS 6.20 7.49033 6.68037 + ARG 6.80 8.08167 6.93906 + LYS 6.30 7.58888 6.72418 + PRO 5.60 6.89898 6.41125 + +============================== End of MD run setup ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file ../../../1L2Y.pdb + Nres: 21 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 + 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 + 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 + 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 + 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 + 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 + 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 + 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 + 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 + 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 + 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 + 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 + 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 + 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 + 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 + 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 + 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 + 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 + 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 + 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 + 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 + 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 +nsup= 20 nstart_sup= 2 + ITEL + 1 21 0 + 2 14 1 + 3 5 1 + 4 8 1 + 5 4 1 + 6 13 1 + 7 7 1 + 8 5 1 + 9 19 1 + 10 16 1 + 11 10 1 + 12 10 2 + 13 20 1 + 14 12 1 + 15 12 1 + 16 10 1 + 17 18 2 + 18 20 2 + 19 20 2 + 20 20 1 + 21 12 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +ASN 2 -180.0 180.0 +LEU 3 -180.0 180.0 +TYR 4 -180.0 180.0 +ILE 5 -180.0 180.0 +GLN 6 -180.0 180.0 +TRP 7 -180.0 180.0 +LEU 8 -180.0 180.0 +LYS 9 -180.0 180.0 +ASP 10 -180.0 180.0 +GLY 11 -180.0 180.0 +GLY 12 -180.0 180.0 +PRO 13 -180.0 180.0 +SER 14 -180.0 180.0 +SER 15 -180.0 180.0 +GLY 16 -180.0 180.0 +ARG 17 -180.0 180.0 +PRO 18 -180.0 180.0 +PRO 19 -180.0 180.0 +PRO 20 -180.0 180.0 +SER 21 -180.0 180.0 +D 22 -180.0 180.0 +nsup= 20 + nsup= 20 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 21 + IZ_SC= 0 + Contact order: 0.308441558441558 + Shifting contacts: 2 2 + 1 ILE 5 ASN 2 + 2 TRP 7 TYR 4 + 3 LEU 8 TYR 4 + 4 LEU 8 ILE 5 + 5 LYS 9 GLN 6 + 6 GLY 12 TRP 7 + 7 GLY 12 LEU 8 + 8 SER 14 GLY 11 + 9 SER 15 ASP 10 + 10 SER 15 GLY 11 + 11 PRO 19 TRP 7 + 12 PRO 20 LEU 3 + 13 PRO 20 TYR 4 + 14 PRO 20 TRP 7 +Extended chain initial geometry. + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000 +GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Mesoscopic molecular dynamics (MD) calculation. + +******************************************************************************** + + Calling chainbuild +====================MD calculation start==================== + Initial velocities randomly generated + Initial velocities + 0 0.14116 0.06019 0.00651 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 -0.17175 -0.01249 -0.15331 -0.02090 -0.05792 -0.09881 + 3 0.15276 0.01076 0.15619 -0.00869 -0.01649 0.14952 + 4 0.09714 0.21962 -0.00076 -0.13161 0.00105 -0.13191 + 5 -0.28995 -0.28661 -0.04399 -0.20794 -0.09712 0.06109 + 6 0.02606 -0.09397 0.00121 0.02142 0.02371 0.06777 + 7 0.14043 0.10719 0.11062 0.03017 0.12211 0.14888 + 8 -0.15894 0.05289 -0.04945 -0.08870 -0.06076 0.05527 + 9 0.00083 -0.06721 -0.12843 0.11538 -0.05179 -0.14286 + 10 0.29223 -0.07835 0.13064 0.07317 0.00083 0.11341 + 11 -0.41159 0.15104 -0.01780 0.00000 0.00000 0.00000 + 12 0.28145 -0.01326 0.08243 0.00000 0.00000 0.00000 + 13 -0.33623 0.09347 -0.10808 -0.02992 0.03048 -0.13246 + 14 0.40983 0.00917 -0.03051 0.24109 -0.19177 -0.02812 + 15 -0.14238 -0.04269 0.11329 -0.06397 -0.14551 -0.10490 + 16 -0.11159 -0.01629 0.01549 0.00000 0.00000 0.00000 + 17 0.08712 -0.04737 0.04618 0.02491 -0.13909 -0.04091 + 18 -0.17195 -0.14441 -0.13341 0.13324 -0.01700 -0.06373 + 19 0.13399 0.09745 -0.00585 0.01171 0.10181 -0.02391 + 20 -0.08296 -0.16674 0.16475 0.07397 -0.09732 -0.22217 + 21 0.00000 0.00000 0.00000 0.05726 0.10954 -0.06352 + 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + 2.057102891604313E-017 3.164773679391251E-017 -5.308652623495002E-018 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044 +LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795 +TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147 +ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530 +GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291 +TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994 +LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795 +LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786 +ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078 +GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000 +GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000 +PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456 +SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587 +SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587 +GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000 +ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767 +PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456 +PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456 +PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456 +SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587 +D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 180.000 180.000 +GLY 12 3.800 90.000 180.000 0.000 180.000 180.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 180.000 180.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 180.000 180.000 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -1.947821E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -7.520330E+00 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching) +EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending) +ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 2.664535E-15 WEIGHT= 1.985990D+00 (torsional) +ETORSD= -2.547586E+00 WEIGHT= 1.570690D+00 (double torsional) +EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -4.501075E+00 WEIGHT= 4.288700D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.197932E+01 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= -1.258124E+00 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= 9.498513E+00 WEIGHT= 6.623000D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 2.121298E+01 (total) + +Initial: + Kinetic energy 2.60624E+01 + potential energy 2.12130E+01 + total energy 4.72754E+01 + + maximum acceleration 9.35162E-01 + + + +=================================== Timing =================================== + + MD calculations setup: 7.81250E-03 + Energy & gradient evaluation: 3.11953E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.65984E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 373.972656250000 sec diff --git a/examples/unres/new/MD/Langevin/ff_gab/1L2Y_MD_000.rst b/examples/unres/new/MD/Langevin/ff_gab/1L2Y_MD_000.rst new file mode 100644 index 0000000..5aa1802 --- /dev/null +++ b/examples/unres/new/MD/Langevin/ff_gab/1L2Y_MD_000.rst @@ -0,0 +1,90 @@ + 200000.000002666 29.2730331500794 -40.4105669959454 + -11.1375338458660 300.000000000000 + 0.00000E+00 0.00000E+00 0.00000E+00 + -0.17387E-01 -0.12306E+00 0.12947E+00 + 0.18720E+00 0.11252E+00 0.88473E-01 + 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+=================================== Timing =================================== + + MD calculations setup: 7.81250E-03 + Energy & gradient evaluation: 3.19180E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.73914E+02 + + +============================ End of MD calculation =========================== diff --git a/examples/unres/new/MD/Langevin/ff_gab/start.mat b/examples/unres/new/MD/Langevin/ff_gab/start.mat new file mode 100755 index 0000000..1ec5938 --- /dev/null +++ b/examples/unres/new/MD/Langevin/ff_gab/start.mat @@ -0,0 +1,12 @@ +#PBS -N Lang-gab-MD +#PBS -q dque +#PBS -l nodes=1:ppn=8 +# #PBS -l mem=2gb +#PBS -l walltime=2:00:00 + +setenv MPIRUN "/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/bin/mpirun " +setenv NPROCS `cat $PBS_NODEFILE | wc -l` + +cd $PBS_O_WORKDIR +$MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS unres.csh + diff --git a/examples/unres/new/MD/Langevin/ff_gab/unres.csh b/examples/unres/new/MD/Langevin/ff_gab/unres.csh new file mode 100755 index 0000000..568cf99 --- /dev/null +++ b/examples/unres/new/MD/Langevin/ff_gab/unres.csh @@ -0,0 +1,25 @@ +#!/bin/csh +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1L2Y_MD +setenv OUT1FILE YES +#----------------------------------------------------------------------------- +setenv UNRES_BIN /users/czarek/UNRES/export_v3/bin/unres_120111_mpich1_oldparm.exe +#----------------------------------------------------------------------------- +setenv DD /users/czarek/UNRES/export_v3/PARAM +setenv BONDPAR $DD/bond.parm +setenv THETPAR $DD/thetaml.5parm +setenv THETPARPDB $DD/thetaml.5parm +setenv ROTPARPDB $DD/scgauss.parm +setenv ROTPAR $DD/scgauss.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/scinter_${POT}.parm +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +setenv SCCORPAR $DD/rotcorr_AM1.parm +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +setenv PRINT_PARM NO +#----------------------------------------------------------------------------- +$UNRES_BIN $* diff --git a/examples/unres/new/MD/Nose_Hoover/ff_1l2y/1L2Y_MD.inp b/examples/unres/new/MD/Nose_Hoover/ff_1l2y/1L2Y_MD.inp new file mode 100644 index 0000000..8ca7bf1 --- /dev/null +++ b/examples/unres/new/MD/Nose_Hoover/ff_1l2y/1L2Y_MD.inp @@ -0,0 +1,16 @@ +1L2Y with Nose-Hoover thermostat in ff_1l2y +SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 RESPA +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 XIRESP & +t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=512 NOSEHOOVER96 & +Q_NP=1.0 +WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & +WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0 & +CUTOFF=7.00000 WCORR4=0.00000 +../../../1L2Y.pdb +22 + D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO + SER D + 0 + 0 diff --git a/examples/unres/new/MD/Nose_Hoover/ff_1l2y/1L2Y_MD.intin b/examples/unres/new/MD/Nose_Hoover/ff_1l2y/1L2Y_MD.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MD/Nose_Hoover/ff_1l2y/1L2Y_MD.out_GB000 b/examples/unres/new/MD/Nose_Hoover/ff_1l2y/1L2Y_MD.out_GB000 new file mode 100644 index 0000000..b7ce3cd --- /dev/null +++ b/examples/unres/new/MD/Nose_Hoover/ff_1l2y/1L2Y_MD.out_GB000 @@ -0,0 +1,415 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_MD.inp + Output file : 1L2Y_MD.out_GB000 + + Sidechain potential file : + /users/aks255/newUNRES/unres/PARAM/scinter_GB.parm + SCp potential file : /users/aks255/newUNRES/unres/PARAM/scp.parm + Electrostatic potential file : + /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/sccor_pdb_shelly.dat + Bond & inertia constant file : + /users/aks255/newUNRES/unres/PARAM/bond_AM1.parm + Bending parameter file : + /users/aks255/newUNRES/unres/PARAM/theta_abinitio.parm + Rotamer parameter file : + /users/aks255/newUNRES/unres/PARAM/rotamers_AM1_aura.10022007.parm + Threading database : + /users/aks255/newUNRES/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 2.5 build 303 + compiled Mon Jul 23 17:44:56 2012 + compiled by jal47@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.9-69.fc13.x86_64 + OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -g -ip -w -CB + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + Start reading THETA_PDB + End reading THETA_PDB + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 2 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 1000000 + Initial time step of numerical integration: 0.10000 natural units + 4.89000 fs +A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. +Short-range force cutoff 2.00 lambda 0.30 +Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 +Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 + Maximum velocity threshold to reduce velocities: 20.00000 + Frequency of property output: 10000 + Frequency of coordinate output: 10000 +Nose-Hoover bath calculation +Mol.Phys. 87 1117 (1996) Martyna et al. +NVT-XI-RESPA algorithm + Temperature: 300.00000 + Q = 1.00000 + +============================== End of MD run setup ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file ../../../1L2Y.pdb + Nres: 21 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 + 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 + 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 + 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 + 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 + 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 + 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 + 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 + 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 + 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 + 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 + 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 + 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 + 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 + 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 + 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 + 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 + 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 + 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 + 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 + 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 + 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 +nsup= 20 nstart_sup= 2 + ITEL + 1 21 0 + 2 14 1 + 3 5 1 + 4 8 1 + 5 4 1 + 6 13 1 + 7 7 1 + 8 5 1 + 9 19 1 + 10 16 1 + 11 10 1 + 12 10 2 + 13 20 1 + 14 12 1 + 15 12 1 + 16 10 1 + 17 18 2 + 18 20 2 + 19 20 2 + 20 20 1 + 21 12 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +ASN 2 -180.0 180.0 +LEU 3 -180.0 180.0 +TYR 4 -180.0 180.0 +ILE 5 -180.0 180.0 +GLN 6 -180.0 180.0 +TRP 7 -180.0 180.0 +LEU 8 -180.0 180.0 +LYS 9 -180.0 180.0 +ASP 10 -180.0 180.0 +GLY 11 -180.0 180.0 +GLY 12 -180.0 180.0 +PRO 13 -180.0 180.0 +SER 14 -180.0 180.0 +SER 15 -180.0 180.0 +GLY 16 -180.0 180.0 +ARG 17 -180.0 180.0 +PRO 18 -180.0 180.0 +PRO 19 -180.0 180.0 +PRO 20 -180.0 180.0 +SER 21 -180.0 180.0 +D 22 -180.0 180.0 +nsup= 20 + nsup= 20 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 21 + IZ_SC= 0 + Contact order: 0.308441558441558 + Shifting contacts: 2 2 + 1 ILE 5 ASN 2 + 2 TRP 7 TYR 4 + 3 LEU 8 TYR 4 + 4 LEU 8 ILE 5 + 5 LYS 9 GLN 6 + 6 GLY 12 TRP 7 + 7 GLY 12 LEU 8 + 8 SER 14 GLY 11 + 9 SER 15 ASP 10 + 10 SER 15 GLY 11 + 11 PRO 19 TRP 7 + 12 PRO 20 LEU 3 + 13 PRO 20 TYR 4 + 14 PRO 20 TRP 7 +Extended chain initial geometry. + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000 +GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Mesoscopic molecular dynamics (MD) calculation. + +******************************************************************************** + + Calling chainbuild +====================MD calculation start==================== + Initial velocities randomly generated + Initial velocities + 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778 + 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342 + 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277 + 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707 + 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511 + 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531 + 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722 + 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594 + 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329 + 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000 + 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000 + 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057 + 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398 + 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655 + 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000 + 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245 + 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907 + 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978 + 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270 + 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957 + 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + 1.837610523517500E-017 -2.960594732333751E-018 9.596410511702503E-018 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044 +LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795 +TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147 +ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530 +GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291 +TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994 +LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795 +LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786 +ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078 +GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000 +GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000 +PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456 +SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587 +SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587 +GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000 +ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767 +PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456 +PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456 +PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456 +SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587 +D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 180.000 180.000 +GLY 12 3.800 90.000 180.000 0.000 180.000 180.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 180.000 180.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 180.000 180.000 + H0= 212.829722601506 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -1.947821E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 2.387106E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -7.520330E+00 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -2.624923E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 1.118676E+02 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.933948E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 8.868295E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 2.664535E-15 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -2.547586E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -4.501075E+00 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.197932E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= -1.258124E+00 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 9.498513E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 1.150741E+02 (total) + +Initial: + Kinetic energy 3.16218E+01 + potential energy 1.15074E+02 + total energy 1.46696E+02 + + maximum acceleration 4.85027E+00 + + + +=================================== Timing =================================== + + MD calculations setup: 4.29688E-02 + Energy & gradient evaluation: 3.69449E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 4.14484E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 419.515625000000 sec diff --git a/examples/unres/new/MD/Nose_Hoover/ff_1l2y/1L2Y_MD_000.rst b/examples/unres/new/MD/Nose_Hoover/ff_1l2y/1L2Y_MD_000.rst new file mode 100644 index 0000000..421ebf6 --- /dev/null +++ b/examples/unres/new/MD/Nose_Hoover/ff_1l2y/1L2Y_MD_000.rst @@ -0,0 +1,90 @@ + 100000.000001333 29.6667438655650 -26.8145251659478 + 2.85221869961728 300.000000000000 + 0.00000E+00 0.00000E+00 0.00000E+00 + 0.14634E+00 0.49570E-01 -0.23307E+00 + -0.32206E+00 0.19278E+00 0.12160E+00 + 0.50134E-01 -0.35635E-01 -0.28490E-01 + -0.70106E-01 -0.21292E-01 -0.12244E+00 + 0.62711E-01 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zWN;1jBxevjJ4$V30Idbo?Zq#FETSGfqU z8h|4utOM%0b|UzL_J8EIIZ}{^eOF-SBNGIUr2uj;;4E`I_`?=wRA2K9V5@&U(?C0l zNUpl!)=In?n$p|7RuxPEy`Q-m%c&>yHdP1*ClkUg$@$2!&W6jR%FN}p;oeJSa@v0SL&kCO?_ak`k8ZOI(w(=Hk|JJAc?_5}Q>=r8R4LPlaBvjNw@{irNWL?B^W##RUZl z%Kgj`k^yV;>55*Yx`oGn?&#m&VTyp4F?8@QZi(&A{1$cyDmrs1A1CIENhhkR-_o|3 zA+NRNFHjt*)6+gc+bc|-NLbV`SuAAA=dWk~qGdI&Gk5Cl{Jq>0o*|eNnv<^Vn~|Vn zB`Zkk=`EMCSO1Upk)RXuaF`2$2&RLeF|+{fBj9J5_*9R0id)<$%hD|tL*W*tMZ~VZMXVFl4K{Sl(fetBu%*gZl6;A!68t=;JTK${MWumL0k*NS6JHB z5Eq$F+cyMkD8cGWereVXE?O__R&RgLDvj4uHCBF;x^>Mt?b;>|EQ2nn!o4k2ynL1n z6C-#x+boIjp{oHj5M2!27rsjvmceE+U0@!J6elSf+)5l7nZc`PCNYTpaZ)LcH#?^Z z!AC>vXH*^~L;EK5+t?-oJU(u%i7+?oqIYnG3rc&}$NkG?YthQh?Z-rjF3An0d+~8D KE?sz^{QeKg8M6)m literal 0 HcmV?d00001 diff --git a/examples/unres/new/MD/with_constrains/Berendsen/ff_1l2y/fort.2 b/examples/unres/new/MD/with_constrains/Berendsen/ff_1l2y/fort.2 new file mode 100644 index 0000000..cff2e69 --- /dev/null +++ b/examples/unres/new/MD/with_constrains/Berendsen/ff_1l2y/fort.2 @@ -0,0 +1,1163 @@ + Start reading THETA_PDB + End reading THETA_PDB + j 2 k 3 + j 2 k 4 + j 2 k 5 + j 2 k 6 + j 2 k 7 + j 2 k 8 + j 2 k 9 + j 2 k 10 + j 3 k 4 + j 3 k 5 + j 3 k 6 + j 3 k 7 + j 3 k 8 + j 3 k 9 + j 3 k 10 + j 4 k 5 + j 4 k 6 + j 4 k 7 + j 4 k 8 + j 4 k 9 + j 4 k 10 + j 5 k 6 + j 5 k 7 + j 5 k 8 + j 5 k 9 + j 5 k 10 + j 6 k 7 + j 6 k 8 + j 6 k 9 + j 6 k 10 + j 7 k 8 + j 7 k 9 + j 7 k 10 + j 8 k 9 + j 8 k 10 + j 9 k 10 +====================MD calculation start==================== +Momenta zeroed out, time 199.80 +Momenta zeroed out, time 399.80 +Momenta zeroed out, time 599.80 +Momenta zeroed out, time 799.80 +Momenta zeroed out, time 999.80 +Momenta zeroed out, time 1199.80 +Momenta zeroed out, time 1399.80 +Momenta zeroed out, time 1599.80 +Momenta zeroed out, time 1799.80 +Velocities reset to random values, time 1999.80 +Momenta zeroed out, time 1999.80 +Momenta zeroed out, time 2199.80 +Momenta zeroed out, time 2399.80 +Momenta zeroed out, time 2599.80 +Momenta zeroed out, time 2799.80 +Momenta zeroed out, time 2999.80 +Momenta zeroed out, time 3199.80 +Momenta zeroed out, time 3399.80 +Momenta zeroed out, time 3599.80 +Momenta zeroed out, time 3799.80 +Velocities reset to random values, time 3999.80 +Momenta zeroed out, time 3999.80 +Momenta zeroed out, time 4199.80 +Momenta zeroed out, time 4399.80 +Momenta zeroed out, time 4599.80 +Momenta zeroed out, time 4799.80 +Momenta zeroed out, time 4999.80 +Momenta zeroed out, time 5199.80 +Momenta zeroed out, time 5399.80 +Momenta zeroed out, time 5599.80 +Momenta zeroed out, time 5799.80 +Velocities reset to random values, time 5999.80 +Momenta zeroed out, time 5999.80 +Momenta zeroed out, time 6199.80 +Momenta zeroed out, time 6399.80 +Momenta zeroed out, time 6599.80 +Momenta zeroed out, time 6799.80 +Momenta zeroed out, time 6999.80 +Momenta zeroed out, time 7199.80 +Momenta zeroed out, time 7399.80 +Momenta zeroed out, time 7599.80 +Momenta zeroed out, time 7799.80 +Velocities reset to random values, time 7999.80 +Momenta zeroed out, time 7999.80 +Momenta zeroed out, time 8199.80 +Momenta zeroed out, time 8399.80 +Momenta zeroed out, time 8599.80 +Momenta zeroed out, time 8799.80 +Momenta zeroed out, time 8999.80 +Momenta zeroed out, time 9199.80 +Momenta zeroed out, time 9399.80 +Momenta zeroed out, time 9599.80 +Momenta zeroed out, time 9799.80 +Velocities reset to random values, time 9999.80 +Momenta zeroed out, time 9999.80 +Momenta zeroed out, time 10199.80 +Momenta zeroed out, time 10399.80 +Momenta zeroed out, time 10599.80 +Momenta zeroed out, time 10799.80 +Momenta zeroed out, time 10999.80 +Momenta zeroed out, time 11199.80 +Momenta zeroed out, time 11399.80 +Momenta zeroed out, time 11599.80 +Momenta zeroed out, time 11799.80 +Velocities reset to random values, time 11999.80 +Momenta zeroed out, time 11999.80 +Momenta zeroed out, time 12199.80 +Momenta zeroed out, time 12399.80 +Momenta zeroed out, time 12599.80 +Momenta zeroed out, time 12799.80 +Momenta zeroed out, time 12999.80 +Momenta zeroed out, time 13199.80 +Momenta zeroed out, time 13399.80 +Momenta zeroed out, time 13599.80 +Momenta zeroed out, time 13799.80 +Velocities reset to random values, time 13999.80 +Momenta zeroed out, time 13999.80 +Momenta zeroed out, time 14199.80 +Momenta zeroed out, time 14399.80 +Momenta zeroed out, time 14599.80 +Momenta zeroed out, time 14799.80 +Momenta zeroed out, time 14999.80 +Momenta zeroed out, time 15199.80 +Momenta zeroed out, time 15399.80 +Momenta zeroed out, time 15599.80 +Momenta zeroed out, time 15799.80 +Velocities reset to random values, time 15999.80 +Momenta zeroed out, time 15999.80 +Momenta zeroed out, time 16199.80 +Momenta zeroed out, time 16399.80 +Momenta zeroed out, time 16599.80 +Momenta zeroed out, time 16799.80 +Momenta zeroed out, time 16999.80 +Momenta zeroed out, time 17199.80 +Momenta zeroed out, time 17399.80 +Momenta zeroed out, time 17599.80 +Momenta zeroed out, time 17799.80 +Velocities reset to random values, time 17999.80 +Momenta zeroed out, time 17999.80 +Momenta zeroed out, time 18199.80 +Momenta zeroed out, time 18399.80 +Momenta zeroed out, time 18599.80 +Momenta zeroed out, time 18799.80 +Momenta zeroed out, time 18999.80 +Momenta zeroed out, time 19199.80 +Momenta zeroed out, time 19399.80 +Momenta zeroed out, time 19599.80 +Momenta zeroed out, time 19799.80 +Velocities reset to random values, time 19999.80 +Momenta zeroed out, time 19999.80 +Momenta zeroed out, time 20199.80 +Momenta zeroed out, time 20399.80 +Momenta zeroed out, time 20599.80 +Momenta zeroed out, time 20799.80 +Momenta zeroed out, time 20999.80 +Momenta zeroed out, time 21199.80 +Momenta zeroed out, time 21399.80 +Momenta zeroed out, time 21599.80 +Momenta zeroed out, time 21799.80 +Velocities reset to random values, time 21999.80 +Momenta zeroed out, time 21999.80 +Momenta zeroed out, time 22199.80 +Momenta zeroed out, time 22399.80 +Momenta zeroed out, time 22599.80 +Momenta zeroed out, time 22799.80 +Momenta zeroed out, time 22999.80 +Momenta zeroed out, time 23199.80 +Momenta zeroed out, time 23399.80 +Momenta zeroed out, time 23599.80 +Momenta zeroed out, time 23799.80 +Velocities reset to random values, time 23999.80 +Momenta zeroed out, time 23999.80 +Momenta zeroed out, time 24199.80 +Momenta zeroed out, time 24399.80 +Momenta zeroed out, time 24599.80 +Momenta zeroed out, time 24799.80 +Momenta zeroed out, time 24999.80 +Momenta zeroed out, time 25199.80 +Momenta zeroed out, time 25399.80 +Momenta zeroed out, time 25599.80 +Momenta zeroed out, time 25799.80 +Velocities reset to random values, time 25999.80 +Momenta zeroed out, time 25999.80 +Momenta zeroed out, time 26199.80 +Momenta zeroed out, time 26399.80 +Momenta zeroed out, time 26599.80 +Momenta zeroed out, time 26799.80 +Momenta zeroed out, time 26999.80 +Momenta zeroed out, time 27199.80 +Momenta zeroed out, time 27399.80 +Momenta zeroed out, time 27599.80 +Momenta zeroed out, time 27799.80 +Velocities reset to random values, time 27999.80 +Momenta zeroed out, time 27999.80 +Momenta zeroed out, time 28199.80 +Momenta zeroed out, time 28399.80 +Momenta zeroed out, time 28599.80 +Momenta zeroed out, time 28799.80 +Momenta zeroed out, time 28999.80 +Momenta zeroed out, time 29199.80 +Momenta zeroed out, time 29399.80 +Momenta zeroed out, time 29599.80 +Momenta zeroed out, time 29799.80 +Velocities reset to random values, time 29999.80 +Momenta zeroed out, time 29999.80 +Momenta zeroed out, time 30199.80 +Momenta zeroed out, time 30399.80 +Momenta zeroed out, time 30599.80 +Momenta zeroed out, time 30799.80 +Momenta zeroed out, time 30999.80 +Momenta zeroed out, time 31199.80 +Momenta zeroed out, time 31399.80 +Momenta zeroed out, time 31599.80 +Momenta zeroed out, time 31799.80 +Velocities reset to random values, time 31999.80 +Momenta zeroed out, time 31999.80 +Momenta zeroed out, time 32199.80 +Momenta zeroed out, time 32399.80 +Momenta zeroed out, time 32599.80 +Momenta zeroed out, time 32799.80 +Momenta zeroed out, time 32999.80 +Momenta zeroed out, time 33199.80 +Momenta zeroed out, time 33399.80 +Momenta zeroed out, time 33599.80 +Momenta zeroed out, time 33799.80 +Velocities reset to random values, time 33999.80 +Momenta zeroed out, time 33999.80 +Momenta zeroed out, time 34199.80 +Momenta zeroed out, time 34399.80 +Momenta zeroed out, time 34599.80 +Momenta zeroed out, time 34799.80 +Momenta zeroed out, time 34999.80 +Momenta zeroed out, time 35199.80 +Momenta zeroed out, time 35399.80 +Momenta zeroed out, time 35599.80 +Momenta zeroed out, time 35799.80 +Velocities reset to random values, time 35999.80 +Momenta zeroed out, time 35999.80 +Momenta zeroed out, time 36199.80 +Momenta zeroed out, time 36399.80 +Momenta zeroed out, time 36599.80 +Momenta zeroed out, time 36799.80 +Momenta zeroed out, time 36999.80 +Momenta zeroed out, time 37199.80 +Momenta zeroed out, time 37399.80 +Momenta zeroed out, time 37599.80 +Momenta zeroed out, time 37799.80 +Velocities reset to random values, time 37999.80 +Momenta zeroed out, time 37999.80 +Momenta zeroed out, time 38199.80 +Momenta zeroed out, time 38399.80 +Momenta zeroed out, time 38599.80 +Momenta zeroed out, time 38799.80 +Momenta zeroed out, time 38999.80 +Momenta zeroed out, time 39199.80 +Momenta zeroed out, time 39399.80 +Momenta zeroed out, time 39599.80 +Momenta zeroed out, time 39799.80 +Velocities reset to random values, time 39999.80 +Momenta zeroed out, time 39999.80 +Momenta zeroed out, time 40199.80 +Momenta zeroed out, time 40399.80 + acceleration/energy drift too large 7.47297317560170 + 65.3334085754330 splMomenta zeroed out, time 40999.80 +Momenta zeroed out, time 41199.80 +Momenta zeroed out, time 41399.80 +Momenta zeroed out, time 41599.80 +Momenta zeroed out, time 41799.80 +Velocities reset to random values, time 41999.80 +Momenta zeroed out, time 41999.80 +Momenta zeroed out, time 42199.80 +Momenta zeroed out, time 42399.80 +Momenta zeroed out, time 42599.80 +Momenta zeroed out, time 42799.80 +Momenta zeroed out, time 42999.80 +Momenta zeroed out, time 43199.80 +Momenta zeroed out, time 43399.80 +Momenta zeroed out, time 43599.80 +Momenta zeroed out, time 43799.80 +Velocities reset to random values, time 43999.80 +Momenta zeroed out, time 43999.80 +Momenta zeroed out, time 44199.80 +Momenta zeroed out, time 44399.80 +Momenta zeroed out, time 44599.80 +Momenta zeroed out, time 44799.80 +Momenta zeroed out, time 44999.80 +Momenta zeroed out, time 45199.80 +Momenta zeroed out, time 45399.80 +Momenta zeroed out, time 45599.80 +Momenta zeroed out, time 45799.80 +Velocities reset to random values, time 45999.80 +Momenta zeroed out, time 45999.80 +Momenta zeroed out, time 46199.80 +Momenta zeroed out, time 46399.80 +Momenta zeroed out, time 46599.80 +Momenta zeroed out, time 46799.80 +Momenta zeroed out, time 46999.80 +Momenta zeroed out, time 47199.80 +Momenta zeroed out, time 47399.80 +Momenta zeroed out, time 47599.80 +Momenta zeroed out, time 47799.80 +Velocities reset to random values, time 47999.80 +Momenta zeroed out, time 47999.80 +Momenta zeroed out, time 48199.80 +Momenta zeroed out, time 48399.80 +Momenta zeroed out, time 48599.80 +Momenta zeroed out, time 48799.80 +Momenta zeroed out, time 48999.80 +Momenta zeroed out, time 49199.80 +Momenta zeroed out, time 49399.80 +Momenta zeroed out, time 49599.80 +Momenta zeroed out, time 49799.80 +Velocities reset to random values, time 49999.80 +Momenta zeroed out, time 49999.80 +Momenta zeroed out, time 50199.80 +Momenta zeroed out, time 50399.80 +Momenta zeroed out, time 50599.80 +Momenta zeroed out, time 50799.80 +Momenta zeroed out, time 50999.80 +Momenta zeroed out, time 51199.80 +Momenta zeroed out, time 51399.80 +Momenta zeroed out, time 51599.80 +Momenta zeroed out, time 51799.80 +Velocities reset to random values, time 51999.80 +Momenta zeroed out, time 51999.80 +Momenta zeroed out, time 52199.80 +Momenta zeroed out, time 52399.80 +Momenta zeroed out, time 52599.80 +Momenta zeroed out, time 52799.80 +Momenta zeroed out, time 52999.80 +Momenta zeroed out, time 53199.80 +Momenta zeroed out, time 53399.80 +Momenta zeroed out, time 53599.80 +Momenta zeroed out, time 53799.80 +Velocities reset to random values, time 53999.80 +Momenta zeroed out, time 53999.80 +Momenta zeroed out, time 54199.80 +Momenta zeroed out, time 54399.80 +Momenta zeroed out, time 54599.80 +Momenta zeroed out, time 54799.80 +Momenta zeroed out, time 54999.80 +Momenta zeroed out, time 55199.80 +Momenta zeroed out, time 55399.80 +Momenta zeroed out, time 55599.80 +Momenta zeroed out, time 55799.80 +Velocities reset to random values, time 55999.80 +Momenta zeroed out, time 55999.80 +Momenta zeroed out, time 56199.80 +Momenta zeroed out, time 56399.80 +Momenta zeroed out, time 56599.80 +Momenta zeroed out, time 56799.80 +Momenta zeroed out, time 56999.80 +Momenta zeroed out, time 57199.80 +Momenta zeroed out, time 57399.80 +Momenta zeroed out, time 57599.80 +Momenta zeroed out, time 57799.80 +Velocities reset to random values, time 57999.80 +Momenta zeroed out, time 57999.80 +Momenta zeroed out, time 58199.80 +Momenta zeroed out, time 58399.80 +Momenta zeroed out, time 58599.80 +Momenta zeroed out, time 58799.80 +Momenta zeroed out, time 58999.80 +Momenta zeroed out, time 59199.80 +Momenta zeroed out, time 59399.80 +Momenta zeroed out, time 59599.80 +Momenta zeroed out, time 59799.80 +Velocities reset to random values, time 59999.80 +Momenta zeroed out, time 59999.80 +Momenta zeroed out, time 60199.80 +Momenta zeroed out, time 60399.80 +Momenta zeroed out, time 60599.80 +Momenta zeroed out, time 60799.80 +Momenta zeroed out, time 60999.80 +Momenta zeroed out, time 61199.80 +Momenta zeroed out, time 61399.80 +Momenta zeroed out, time 61599.80 +Momenta zeroed out, time 61799.80 +Velocities reset to random values, time 61999.80 +Momenta zeroed out, time 61999.80 +Momenta zeroed out, time 62199.80 +Momenta zeroed out, time 62399.80 +Momenta zeroed out, time 62599.80 +Momenta zeroed out, time 62799.80 +Momenta zeroed out, time 62999.80 +Momenta zeroed out, time 63199.80 +Momenta zeroed out, time 63399.80 +Momenta zeroed out, time 63599.80 +Momenta zeroed out, time 63799.80 +Velocities reset to random values, time 63999.80 +Momenta zeroed out, time 63999.80 +Momenta zeroed out, time 64199.80 +Momenta zeroed out, time 64399.80 +Momenta zeroed out, time 64599.80 +Momenta zeroed out, time 64799.80 +Momenta zeroed out, time 64999.80 +Momenta zeroed out, time 65199.80 +Momenta zeroed out, time 65399.80 +Momenta zeroed out, time 65599.80 +Momenta zeroed out, time 65799.80 +Velocities reset to random values, time 65999.80 +Momenta zeroed out, time 65999.80 +Momenta zeroed out, time 66199.80 +Momenta zeroed out, time 66399.80 +Momenta zeroed out, time 66599.80 +Momenta zeroed out, time 66799.80 +Momenta zeroed out, time 66999.80 +Momenta zeroed out, time 67199.80 +Momenta zeroed out, time 67399.80 +Momenta zeroed out, time 67599.80 +Momenta zeroed out, time 67799.80 +Velocities reset to random values, time 67999.80 +Momenta zeroed out, time 67999.80 +Momenta zeroed out, time 68199.80 +Momenta zeroed out, time 68399.80 +Momenta zeroed out, time 68599.80 +Momenta zeroed out, time 68799.80 +Momenta zeroed out, time 68999.80 +Momenta zeroed out, time 69199.80 +Momenta zeroed out, time 69399.80 +Momenta zeroed out, time 69599.80 +Momenta zeroed out, time 69799.80 +Velocities reset to random values, time 69999.80 +Momenta zeroed out, time 69999.80 +Momenta zeroed out, time 70199.80 +Momenta zeroed out, time 70399.80 +Momenta zeroed out, time 70599.80 +Momenta zeroed out, time 70799.80 +Momenta zeroed out, time 70999.80 +Momenta zeroed out, time 71199.80 +Momenta zeroed out, time 71399.80 +Momenta zeroed out, time 71599.80 +Momenta zeroed out, time 71799.80 +Velocities reset to random values, time 71999.80 +Momenta zeroed out, time 71999.80 +Momenta zeroed out, time 72199.80 +Momenta zeroed out, time 72399.80 +Momenta zeroed out, time 72599.80 +Momenta zeroed out, time 72799.80 +Momenta zeroed out, time 72999.80 +Momenta zeroed out, time 73199.80 +Momenta zeroed out, time 73399.80 +Momenta zeroed out, time 73599.80 +Momenta zeroed out, time 73799.80 +Velocities reset to random values, time 73999.80 +Momenta zeroed out, time 73999.80 +Momenta zeroed out, time 74199.80 +Momenta zeroed out, time 74399.80 +Momenta zeroed out, time 74599.80 +Momenta zeroed out, time 74799.80 +Momenta zeroed out, time 74999.80 +Momenta zeroed out, time 75199.80 +Momenta zeroed out, time 75399.80 +Momenta zeroed out, time 75599.80 +Momenta zeroed out, time 75799.80 +Velocities reset to random values, time 75999.80 +Momenta zeroed out, time 75999.80 +Momenta zeroed out, time 76199.80 +Momenta zeroed out, time 76399.80 +Momenta zeroed out, time 76599.80 +Momenta zeroed out, time 76799.80 +Momenta zeroed out, time 76999.80 +Momenta zeroed out, time 77199.80 +Momenta zeroed out, time 77399.80 +Momenta zeroed out, time 77599.80 +Momenta zeroed out, time 77799.80 +Velocities reset to random values, time 77999.80 +Momenta zeroed out, time 77999.80 +Momenta zeroed out, time 78199.80 +Momenta zeroed out, time 78399.80 +Momenta zeroed out, time 78599.80 +Momenta zeroed out, time 78799.80 +Momenta zeroed out, time 78999.80 +Momenta zeroed out, time 79199.80 +Momenta zeroed out, time 79399.80 +Momenta zeroed out, time 79599.80 +Momenta zeroed out, time 79799.80 +Velocities reset to random values, time 79999.80 +Momenta zeroed out, time 79999.80 +Momenta zeroed out, time 80199.80 +Momenta zeroed out, time 80399.80 +Momenta zeroed out, time 80599.80 +Momenta zeroed out, time 80799.80 +Momenta zeroed out, time 80999.80 +Momenta zeroed out, time 81199.80 +Momenta zeroed out, time 81399.80 +Momenta zeroed out, time 81599.80 +Momenta zeroed out, time 81799.80 +Velocities reset to random values, time 81999.80 +Momenta zeroed out, time 81999.80 +Momenta zeroed out, time 82199.80 +Momenta zeroed out, time 82399.80 +Momenta zeroed out, time 82599.80 +Momenta zeroed out, time 82799.80 +Momenta zeroed out, time 82999.80 +Momenta zeroed out, time 83199.80 +Momenta zeroed out, time 83399.80 +Momenta zeroed out, time 83599.80 +Momenta zeroed out, time 83799.80 +Velocities reset to random values, time 83999.80 +Momenta zeroed out, time 83999.80 +Momenta zeroed out, time 84199.80 +Momenta zeroed out, time 84399.80 +Momenta zeroed out, time 84599.80 +Momenta zeroed out, time 84799.80 +Momenta zeroed out, time 84999.80 +Momenta zeroed out, time 85199.80 +Momenta zeroed out, time 85399.80 +Momenta zeroed out, time 85599.80 +Momenta zeroed out, time 85799.80 +Velocities reset to random values, time 85999.80 +Momenta zeroed out, time 85999.80 +Momenta zeroed out, time 86199.80 +Momenta zeroed out, time 86399.80 +Momenta zeroed out, time 86599.80 +Momenta zeroed out, time 86799.80 +Momenta zeroed out, time 86999.80 +Momenta zeroed out, time 87199.80 +Momenta zeroed out, time 87399.80 +Momenta zeroed out, time 87599.80 +Momenta zeroed out, time 87799.80 +Velocities reset to random values, time 87999.80 +Momenta zeroed out, time 87999.80 +Momenta zeroed out, time 88199.80 +Momenta zeroed out, time 88399.80 +Momenta zeroed out, time 88599.80 +Momenta zeroed out, time 88799.80 +Momenta zeroed out, time 88999.80 +Momenta zeroed out, time 89199.80 +Momenta zeroed out, time 89399.80 +Momenta zeroed out, time 89599.80 +Momenta zeroed out, time 89799.80 +Velocities reset to random values, time 89999.80 +Momenta zeroed out, time 89999.80 +Momenta zeroed out, time 90199.80 +Momenta zeroed out, time 90399.80 +Momenta zeroed out, time 90599.80 +Momenta zeroed out, time 90799.80 +Momenta zeroed out, time 90999.80 +Momenta zeroed out, time 91199.80 +Momenta zeroed out, time 91399.80 +Momenta zeroed out, time 91599.80 +Momenta zeroed out, time 91799.80 +Velocities reset to random values, time 91999.80 +Momenta zeroed out, time 91999.80 +Momenta zeroed out, time 92199.80 +Momenta zeroed out, time 92399.80 +Momenta zeroed out, time 92599.80 +Momenta zeroed out, time 92799.80 +Momenta zeroed out, time 92999.80 +Momenta zeroed out, time 93199.80 +Momenta zeroed out, time 93399.80 +Momenta zeroed out, time 93599.80 +Momenta zeroed out, time 93799.80 +Velocities reset to random values, time 93999.80 +Momenta zeroed out, time 93999.80 +Momenta zeroed out, time 94199.80 +Momenta zeroed out, time 94399.80 +Momenta zeroed out, time 94599.80 +Momenta zeroed out, time 94799.80 +Momenta zeroed out, time 94999.80 +Momenta zeroed out, time 95199.80 +Momenta zeroed out, time 95399.80 +Momenta zeroed out, time 95599.80 +Momenta zeroed out, time 95799.80 +Velocities reset to random values, time 95999.80 +Momenta zeroed out, time 95999.80 +Momenta zeroed out, time 96199.80 +Momenta zeroed out, time 96399.80 +Momenta zeroed out, time 96599.80 +Momenta zeroed out, time 96799.80 +Momenta zeroed out, time 96999.80 +Momenta zeroed out, time 97199.80 +Momenta zeroed out, time 97399.80 +Momenta zeroed out, time 97599.80 +Momenta zeroed out, time 97799.80 +Velocities reset to random values, time 97999.80 +Momenta zeroed out, time 97999.80 +Momenta zeroed out, time 98199.80 +Momenta zeroed out, time 98399.80 +Momenta zeroed out, time 98599.80 +Momenta zeroed out, time 98799.80 +Momenta zeroed out, time 98999.80 +Momenta zeroed out, time 99199.80 +Momenta zeroed out, time 99399.80 +Momenta zeroed out, time 99599.80 +Momenta zeroed out, time 99799.80 +Velocities reset to random values, time 99999.80 +Momenta zeroed out, time 99999.80 +Momenta zeroed out, time 100199.80 +Momenta zeroed out, time 100399.80 +Momenta zeroed out, time 100599.80 +Momenta zeroed out, time 100799.80 +Momenta zeroed out, time 100999.80 +Momenta zeroed out, time 101199.80 +Momenta zeroed out, time 101399.80 +Momenta zeroed out, time 101599.80 +Momenta zeroed out, time 101799.80 +Velocities reset to random values, time 101999.80 +Momenta zeroed out, time 101999.80 +Momenta zeroed out, time 102199.80 +Momenta zeroed out, time 102399.80 +Momenta zeroed out, time 102599.80 +Momenta zeroed out, time 102799.80 +Momenta zeroed out, time 102999.80 +Momenta zeroed out, time 103199.80 +Momenta zeroed out, time 103399.80 +Momenta zeroed out, time 103599.80 +Momenta zeroed out, time 103799.80 +Velocities reset to random values, time 103999.80 +Momenta zeroed out, time 103999.80 +Momenta zeroed out, time 104199.80 +Momenta zeroed out, time 104399.80 +Momenta zeroed out, time 104599.80 +Momenta zeroed out, time 104799.80 +Momenta zeroed out, time 104999.80 +Momenta zeroed out, time 105199.80 +Momenta zeroed out, time 105399.80 +Momenta zeroed out, time 105599.80 +Momenta zeroed out, time 105799.80 +Velocities reset to random values, time 105999.80 +Momenta zeroed out, time 105999.80 +Momenta zeroed out, time 106199.80 +Momenta zeroed out, time 106399.80 +Momenta zeroed out, time 106599.80 +Momenta zeroed out, time 106799.80 +Momenta zeroed out, time 106999.80 +Momenta zeroed out, time 107199.80 +Momenta zeroed out, time 107399.80 +Momenta zeroed out, time 107599.80 +Momenta zeroed out, time 107799.80 +Velocities reset to random values, time 107999.80 +Momenta zeroed out, time 107999.80 +Momenta zeroed out, time 108199.80 +Momenta zeroed out, time 108399.80 +Momenta zeroed out, time 108599.80 +Momenta zeroed out, time 108799.80 +Momenta zeroed out, time 108999.80 +Momenta zeroed out, time 109199.80 +Momenta zeroed out, time 109399.80 +Momenta zeroed out, time 109599.80 +Momenta zeroed out, time 109799.80 +Velocities reset to random values, time 109999.80 +Momenta zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,Momenta zeroed out, time 110599.80 +Momenta zeroed out, time 110799.80 +Momenta zeroed out, time 110999.80 +Momenta zeroed out, time 111199.80 +Momenta zeroed out, time 111399.80 +Momenta zeroed out, time 111599.80 +Momenta zeroed out, time 111799.80 +Velocities reset to random values, time 111999.80 +Momenta zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,Momenta zeroed out, time 112599.80 +Momenta zeroed out, time 112799.80 +Momenta zeroed out, time 112999.80 +Momenta zeroed out, time 113199.80 +Momenta zeroed out, time 113399.80 +Momenta zeroed out, time 113599.80 +Momenta zeroed out, time 113799.80 +Velocities reset to random values, time 113999.80 +Momenta zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,Momenta zeroed out, time 114599.80 +Momenta zeroed out, time 114799.80 +Momenta zeroed out, time 114999.80 +Momenta zeroed out, time 115199.80 +Momenta zeroed out, time 115399.80 +Momenta zeroed out, time 115599.80 +Momenta zeroed out, time 115799.80 +Velocities reset to random values, time 115999.80 +Momenta zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,Momenta zeroed out, time 116599.80 +Momenta zeroed out, time 116799.80 +Momenta zeroed out, time 116999.80 +Momenta zeroed out, time 117199.80 +Momenta zeroed out, time 117399.80 +Momenta zeroed out, time 117599.80 +Momenta zeroed out, time 117799.80 +Velocities reset to random values, time 117999.80 +Momenta zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,Momenta zeroed out, time 118599.80 +Momenta zeroed out, time 118799.80 +Momenta zeroed out, time 118999.80 +Momenta zeroed out, time 119199.80 +Momenta zeroed out, time 119399.80 +Momenta zeroed out, time 119599.80 +Momenta zeroed out, time 119799.80 +Velocities reset to random values, time 119999.80 +Momenta zeroed out, time 119999.80 +Momenta zeroed out, time 120199.80 +Momenta zeroed out, time 120399.80 +Momenta zeroed out, time 120599.80 +Momenta zeroed out, time 120799.80 +Momenta zeroed out, time 120999.80 +Momenta zeroed out, time 121199.80 +Momenta zeroed out, time 121399.80 +Momenta zeroed out, time 121599.80 +Momenta zeroed out, time 121799.80 +Velocities reset to random values, time 121999.80 +Momenta zeroed out, time 121999.80 +Momenta zeroed out, time 122199.80 +Momenta zeroed out, time 122399.80 +Momenta zeroed out, time 122599.80 +Momenta zeroed out, time 122799.80 +Momenta zeroed out, time 122999.80 +Momenta zeroed out, time 123199.80 +Momenta zeroed out, time 123399.80 +Momenta zeroed out, time 123599.80 +Momenta zeroed out, time 123799.80 +Velocities reset to random values, time 123999.80 +Momenta zeroed out, time 123999.80 +Momenta zeroed out, time 124199.80 +Momenta zeroed out, time 124399.80 +Momenta zeroed out, time 124599.80 +Momenta zeroed out, time 124799.80 +Momenta zeroed out, time 124999.80 +Momenta zeroed out, time 125199.80 +Momenta zeroed out, time 125399.80 +Momenta zeroed out, time 125599.80 +Momenta zeroed out, time 125799.80 +Velocities reset to random values, time 125999.80 +Momenta zeroed out, time 125999.80 +Momenta zeroed out, time 126199.80 +Momenta zeroed out, time 126399.80 +Momenta zeroed out, time 126599.80 +Momenta zeroed out, time 126799.80 +Momenta zeroed out, time 126999.80 +Momenta zeroed out, time 127199.80 +Momenta zeroed out, time 127399.80 +Momenta zeroed out, time 127599.80 +Momenta zeroed out, time 127799.80 +Velocities reset to random values, time 127999.80 +Momenta zeroed out, time 127999.80 +Momenta zeroed out, time 128199.80 +Momenta zeroed out, time 128399.80 +Momenta zeroed out, time 128599.80 +Momenta zeroed out, time 128799.80 +Momenta zeroed out, time 128999.80 +Momenta zeroed out, time 129199.80 +Momenta zeroed out, time 129399.80 +Momenta zeroed out, time 129599.80 +Momenta zeroed out, time 129799.80 +Velocities reset to random values, time 129999.80 +Momenta zeroed out, time 129999.80 +Momenta zeroed out, time 130199.80 +Momenta zeroed out, time 130399.80 +Momenta zeroed out, time 130599.80 +Momenta zeroed out, time 130799.80 +Momenta zeroed out, time 130999.80 +Momenta zeroed out, time 131199.80 +Momenta zeroed out, time 131399.80 +Momenta zeroed out, time 131599.80 +Momenta zeroed out, time 131799.80 +Velocities reset to random values, time 131999.80 +Momenta zeroed out, time 131999.80 +Momenta zeroed out, time 132199.80 +Momenta zeroed out, time 132399.80 +Momenta zeroed out, time 132599.80 +Momenta zeroed out, time 132799.80 +Momenta zeroed out, time 132999.80 +Momenta zeroed out, time 133199.80 +Momenta zeroed out, time 133399.80 +Momenta zeroed out, time 133599.80 +Momenta zeroed out, time 133799.80 +Velocities reset to random values, time 133999.80 +Momenta zeroed out, time 133999.80 +Momenta zeroed out, time 134199.80 +Momenta zeroed out, time 134399.80 +Momenta zeroed out, time 134599.80 +Momenta zeroed out, time 134799.80 +Momenta zeroed out, time 134999.80 +Momenta zeroed out, time 135199.80 +Momenta zeroed out, time 135399.80 +Momenta zeroed out, time 135599.80 +Momenta zeroed out, time 135799.80 +Velocities reset to random values, time 135999.80 +Momenta zeroed out, time 135999.80 +Momenta zeroed out, time 136199.80 +Momenta zeroed out, time 136399.80 +Momenta zeroed out, time 136599.80 +Momenta zeroed out, time 136799.80 +Momenta zeroed out, time 136999.80 +Momenta zeroed out, time 137199.80 +Momenta zeroed out, time 137399.80 +Momenta zeroed out, time 137599.80 +Momenta zeroed out, time 137799.80 +Velocities reset to random values, time 137999.80 +Momenta zeroed out, time 137999.80 +Momenta zeroed out, time 138199.80 +Momenta zeroed out, time 138399.80 +Momenta zeroed out, time 138599.80 +Momenta zeroed out, time 138799.80 +Momenta zeroed out, time 138999.80 +Momenta zeroed out, time 139199.80 +Momenta zeroed out, time 139399.80 +Momenta zeroed out, time 139599.80 +Momenta zeroed out, time 139799.80 +Velocities reset to random values, time 139999.80 +Momenta zeroed out, time 139999.80 +Momenta zeroed out, time 140199.80 +Momenta zeroed out, time 140399.80 +Momenta zeroed out, time 140599.80 +Momenta zeroed out, time 140799.80 +Momenta zeroed out, time 140999.80 +Momenta zeroed out, time 141199.80 +Momenta zeroed out, time 141399.80 +Momenta zeroed out, time 141599.80 +Momenta zeroed out, time 141799.80 +Velocities reset to random values, time 141999.80 +Momenta zeroed out, time 141999.80 +Momenta zeroed out, time 142199.80 +Momenta zeroed out, time 142399.80 +Momenta zeroed out, time 142599.80 +Momenta zeroed out, time 142799.80 +Momenta zeroed out, time 142999.80 +Momenta zeroed out, time 143199.80 +Momenta zeroed out, time 143399.80 +Momenta zeroed out, time 143599.80 +Momenta zeroed out, time 143799.80 +Velocities reset to random values, time 143999.80 +Momenta zeroed out, time 143999.80 +Momenta zeroed out, time 144199.80 +Momenta zeroed out, time 144399.80 +Momenta zeroed out, time 144599.80 +Momenta zeroed out, time 144799.80 +Momenta zeroed out, time 144999.80 +Momenta zeroed out, time 145199.80 +Momenta zeroed out, time 145399.80 +Momenta zeroed out, time 145599.80 +Momenta zeroed out, time 145799.80 +Velocities reset to random values, time 145999.80 +Momenta zeroed out, time 145999.80 +Momenta zeroed out, time 146199.80 +Momenta zeroed out, time 146399.80 +Momenta zeroed out, time 146599.80 +Momenta zeroed out, time 146799.80 +Momenta zeroed out, time 146999.80 +Momenta zeroed out, time 147199.80 +Momenta zeroed out, time 147399.80 +Momenta zeroed out, time 147599.80 +Momenta zeroed out, time 147799.80 +Velocities reset to random values, time 147999.80 +Momenta zeroed out, time 147999.80 +Momenta zeroed out, time 148199.80 +Momenta zeroed out, time 148399.80 +Momenta zeroed out, time 148599.80 +Momenta zeroed out, time 148799.80 +Momenta zeroed out, time 148999.80 +Momenta zeroed out, time 149199.80 +Momenta zeroed out, time 149399.80 +Momenta zeroed out, time 149599.80 +Momenta zeroed out, time 149799.80 +Velocities reset to random values, time 149999.80 +Momenta zeroed out, time 149999.80 +Momenta zeroed out, time 150199.80 +Momenta zeroed out, time 150399.80 +Momenta zeroed out, time 150599.80 +Momenta zeroed out, time 150799.80 +Momenta zeroed out, time 150999.80 +Momenta zeroed out, time 151199.80 +Momenta zeroed out, time 151399.80 +Momenta zeroed out, time 151599.80 +Momenta zeroed out, time 151799.80 +Velocities reset to random values, time 151999.80 +Momenta zeroed out, time 151999.80 +Momenta zeroed out, time 152199.80 +Momenta zeroed out, time 152399.80 +Momenta zeroed out, time 152599.80 +Momenta zeroed out, time 152799.80 +Momenta zeroed out, time 152999.80 +Momenta zeroed out, time 153199.80 +Momenta zeroed out, time 153399.80 +Momenta zeroed out, time 153599.80 +Momenta zeroed out, time 153799.80 +Velocities reset to random values, time 153999.80 +Momenta zeroed out, time 153999.80 +Momenta zeroed out, time 154199.80 +Momenta zeroed out, time 154399.80 +Momenta zeroed out, time 154599.80 +Momenta zeroed out, time 154799.80 +Momenta zeroed out, time 154999.80 +Momenta zeroed out, time 155199.80 +Momenta zeroed out, time 155399.80 +Momenta zeroed out, time 155599.80 +Momenta zeroed out, time 155799.80 +Velocities reset to random values, time 155999.80 +Momenta zeroed out, time 155999.80 +Momenta zeroed out, time 156199.80 +Momenta zeroed out, time 156399.80 +Momenta zeroed out, time 156599.80 +Momenta zeroed out, time 156799.80 +Momenta zeroed out, time 156999.80 +Momenta zeroed out, time 157199.80 +Momenta zeroed out, time 157399.80 +Momenta zeroed out, time 157599.80 +Momenta zeroed out, time 157799.80 +Velocities reset to random values, time 157999.80 +Momenta zeroed out, time 157999.80 +Momenta zeroed out, time 158199.80 +Momenta zeroed out, time 158399.80 +Momenta zeroed out, time 158599.80 +Momenta zeroed out, time 158799.80 +Momenta zeroed out, time 158999.80 +Momenta zeroed out, time 159199.80 +Momenta zeroed out, time 159399.80 +Momenta zeroed out, time 159599.80 +Momenta zeroed out, time 159799.80 +Velocities reset to random values, time 159999.80 +Momenta zeroed out, time 159999.80 +Momenta zeroed out, time 160199.80 +Momenta zeroed out, time 160399.80 +Momenta zeroed out, time 160599.80 +Momenta zeroed out, time 160799.80 +Momenta zeroed out, time 160999.80 +Momenta zeroed out, time 161199.80 +Momenta zeroed out, time 161399.80 +Momenta zeroed out, time 161599.80 +Momenta zeroed out, time 161799.80 +Velocities reset to random values, time 161999.80 +Momenta zeroed out, time 161999.80 +Momenta zeroed out, time 162199.80 +Momenta zeroed out, time 162399.80 +Momenta zeroed out, time 162599.80 +Momenta zeroed out, time 162799.80 +Momenta zeroed out, time 162999.80 +Momenta zeroed out, time 163199.80 +Momenta zeroed out, time 163399.80 +Momenta zeroed out, time 163599.80 +Momenta zeroed out, time 163799.80 +Velocities reset to random values, time 163999.80 +Momenta zeroed out, time 163999.80 +Momenta zeroed out, time 164199.80 +Momenta zeroed out, time 164399.80 +Momenta zeroed out, time 164599.80 +Momenta zeroed out, time 164799.80 +Momenta zeroed out, time 164999.80 +Momenta zeroed out, time 165199.80 +Momenta zeroed out, time 165399.80 +Momenta zeroed out, time 165599.80 +Momenta zeroed out, time 165799.80 +Velocities reset to random values, time 165999.80 +Momenta zeroed out, time 165999.80 +Momenta zeroed out, time 166199.80 +Momenta zeroed out, time 166399.80 +Momenta zeroed out, time 166599.80 +Momenta zeroed out, time 166799.80 +Momenta zeroed out, time 166999.80 +Momenta zeroed out, time 167199.80 +Momenta zeroed out, time 167399.80 +Momenta zeroed out, time 167599.80 +Momenta zeroed out, time 167799.80 +Velocities reset to random values, time 167999.80 +Momenta zeroed out, time 167999.80 +Momenta zeroed out, time 168199.80 +Momenta zeroed out, time 168399.80 +Momenta zeroed out, time 168599.80 +Momenta zeroed out, time 168799.80 +Momenta zeroed out, time 168999.80 +Momenta zeroed out, time 169199.80 +Momenta zeroed out, time 169399.80 +Momenta zeroed out, time 169599.80 +Momenta zeroed out, time 169799.80 +Velocities reset to random values, time 169999.80 +Momenta zeroed out, time 169999.80 +Momenta zeroed out, time 170199.80 +Momenta zeroed out, time 170399.80 +Momenta zeroed out, time 170599.80 +Momenta zeroed out, time 170799.80 +Momenta zeroed out, time 170999.80 +Momenta zeroed out, time 171199.80 +Momenta zeroed out, time 171399.80 +Momenta zeroed out, time 171599.80 +Momenta zeroed out, time 171799.80 +Velocities reset to random values, time 171999.80 +Momenta zeroed out, time 171999.80 +Momenta zeroed out, time 172199.80 +Momenta zeroed out, time 172399.80 +Momenta zeroed out, time 172599.80 +Momenta zeroed out, time 172799.80 +Momenta zeroed out, time 172999.80 +Momenta zeroed out, time 173199.80 +Momenta zeroed out, time 173399.80 +Momenta zeroed out, time 173599.80 +Momenta zeroed out, time 173799.80 +Velocities reset to random values, time 173999.80 +Momenta zeroed out, time 173999.80 +Momenta zeroed out, time 174199.80 +Momenta zeroed out, time 174399.80 +Momenta zeroed out, time 174599.80 +Momenta zeroed out, time 174799.80 +Momenta zeroed out, time 174999.80 +Momenta zeroed out, time 175199.80 +Momenta zeroed out, time 175399.80 +Momenta zeroed out, time 175599.80 +Momenta zeroed out, time 175799.80 +Velocities reset to random values, time 175999.80 +Momenta zeroed out, time 175999.80 +Momenta zeroed out, time 176199.80 +Momenta zeroed out, time 176399.80 +Momenta zeroed out, time 176599.80 +Momenta zeroed out, time 176799.80 +Momenta zeroed out, time 176999.80 +Momenta zeroed out, time 177199.80 +Momenta zeroed out, time 177399.80 +Momenta zeroed out, time 177599.80 +Momenta zeroed out, time 177799.80 +Velocities reset to random values, time 177999.80 +Momenta zeroed out, time 177999.80 +Momenta zeroed out, time 178199.80 +Momenta zeroed out, time 178399.80 +Momenta zeroed out, time 178599.80 +Momenta zeroed out, time 178799.80 +Momenta zeroed out, time 178999.80 +Momenta zeroed out, time 179199.80 +Momenta zeroed out, time 179399.80 +Momenta zeroed out, time 179599.80 +Momenta zeroed out, time 179799.80 +Velocities reset to random values, time 179999.80 +Momenta zeroed out, time 179999.80 +Momenta zeroed out, time 180199.80 +Momenta zeroed out, time 180399.80 +Momenta zeroed out, time 180599.80 +Momenta zeroed out, time 180799.80 +Momenta zeroed out, time 180999.80 +Momenta zeroed out, time 181199.80 +Momenta zeroed out, time 181399.80 +Momenta zeroed out, time 181599.80 +Momenta zeroed out, time 181799.80 +Velocities reset to random values, time 181999.80 +Momenta zeroed out, time 181999.80 +Momenta zeroed out, time 182199.80 +Momenta zeroed out, time 182399.80 +Momenta zeroed out, time 182599.80 +Momenta zeroed out, time 182799.80 +Momenta zeroed out, time 182999.80 +Momenta zeroed out, time 183199.80 +Momenta zeroed out, time 183399.80 +Momenta zeroed out, time 183599.80 +Momenta zeroed out, time 183799.80 +Velocities reset to random values, time 183999.80 +Momenta zeroed out, time 183999.80 +Momenta zeroed out, time 184199.80 +Momenta zeroed out, time 184399.80 +Momenta zeroed out, time 184599.80 +Momenta zeroed out, time 184799.80 +Momenta zeroed out, time 184999.80 +Momenta zeroed out, time 185199.80 +Momenta zeroed out, time 185399.80 +Momenta zeroed out, time 185599.80 +Momenta zeroed out, time 185799.80 +Velocities reset to random values, time 185999.80 +Momenta zeroed out, time 185999.80 +Momenta zeroed out, time 186199.80 +Momenta zeroed out, time 186399.80 +Momenta zeroed out, time 186599.80 +Momenta zeroed out, time 186799.80 +Momenta zeroed out, time 186999.80 +Momenta zeroed out, time 187199.80 +Momenta zeroed out, time 187399.80 +Momenta zeroed out, time 187599.80 +Momenta zeroed out, time 187799.80 +Velocities reset to random values, time 187999.80 +Momenta zeroed out, time 187999.80 +Momenta zeroed out, time 188199.80 +Momenta zeroed out, time 188399.80 +Momenta zeroed out, time 188599.80 +Momenta zeroed out, time 188799.80 +Momenta zeroed out, time 188999.80 +Momenta zeroed out, time 189199.80 +Momenta zeroed out, time 189399.80 +Momenta zeroed out, time 189599.80 +Momenta zeroed out, time 189799.80 +Velocities reset to random values, time 189999.80 +Momenta zeroed out, time 189999.80 +Momenta zeroed out, time 190199.80 +Momenta zeroed out, time 190399.80 +Momenta zeroed out, time 190599.80 +Momenta zeroed out, time 190799.80 +Momenta zeroed out, time 190999.80 +Momenta zeroed out, time 191199.80 +Momenta zeroed out, time 191399.80 +Momenta zeroed out, time 191599.80 +Momenta zeroed out, time 191799.80 +Velocities reset to random values, time 191999.80 +Momenta zeroed out, time 191999.80 +Momenta zeroed out, time 192199.80 +Momenta zeroed out, time 192399.80 +Momenta zeroed out, time 192599.80 +Momenta zeroed out, time 192799.80 +Momenta zeroed out, time 192999.80 +Momenta zeroed out, time 193199.80 +Momenta zeroed out, time 193399.80 +Momenta zeroed out, time 193599.80 +Momenta zeroed out, time 193799.80 +Velocities reset to random values, time 193999.80 +Momenta zeroed out, time 193999.80 +Momenta zeroed out, time 194199.80 +Momenta zeroed out, time 194399.80 +Momenta zeroed out, time 194599.80 +Momenta zeroed out, time 194799.80 +Momenta zeroed out, time 194999.80 +Momenta zeroed out, time 195199.80 +Momenta zeroed out, time 195399.80 +Momenta zeroed out, time 195599.80 +Momenta zeroed out, time 195799.80 +Velocities reset to random values, time 195999.80 +Momenta zeroed out, time 195999.80 +Momenta zeroed out, time 196199.80 +Momenta zeroed out, time 196399.80 +Momenta zeroed out, time 196599.80 +Momenta zeroed out, time 196799.80 +Momenta zeroed out, time 196999.80 +Momenta zeroed out, time 197199.80 +Momenta zeroed out, time 197399.80 +Momenta zeroed out, time 197599.80 +Momenta zeroed out, time 197799.80 +Velocities reset to random values, time 197999.80 +Momenta zeroed out, time 197999.80 +Momenta zeroed out, time 198199.80 +Momenta zeroed out, time 198399.80 +Momenta zeroed out, time 198599.80 +Momenta zeroed out, time 198799.80 +Momenta zeroed out, time 198999.80 +Momenta zeroed out, time 199199.80 +Momenta zeroed out, time 199399.80 +Momenta zeroed out, time 199599.80 +Momenta zeroed out, time 199799.80 +Velocities reset to random values, time 199999.80 +Momenta zeroed out, time 199999.80 + + +=================================== Timing =========Velocities reset to random values, time 199999.80 +Momenta zeroed out, time 199999.80 + + +=================================== Timing =================================== + + MD calculations setup: 3.90625E-03 + Energy & gradient evaluation: 3.76172E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 4.09543E+02 + + +============================ End of MD calculation =========================== + 7.81250E-03 + Energy & gradient evaluation: 3.75848E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 4.08406E+02 + + +============================ End of MD calculation =========================== +erMomenta zeroed out, time 199599.80 +Momenta zeroed out, time 199799.80 +Velocities reset to random values, time 199999.80 +Momenta zeroed out, time 199999.80 + + +=================================== Timing =================================== + + MD calculations setup: 3.90625E-03 + Energy & gradient evaluation: 3.75883E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 4.09016E+02 + + +============================ End of MD calculation =========================== diff --git a/examples/unres/new/MD/with_constrains/Berendsen/ff_1l2y/start.mat b/examples/unres/new/MD/with_constrains/Berendsen/ff_1l2y/start.mat new file mode 100755 index 0000000..a37f7ee --- /dev/null +++ b/examples/unres/new/MD/with_constrains/Berendsen/ff_1l2y/start.mat @@ -0,0 +1,12 @@ +#PBS -N ber-1l2y-MD +#PBS -q dque +#PBS -l nodes=1:ppn=8 +# #PBS -l mem=4gb +#PBS -l walltime=2:00:00 + +setenv MPIRUN "/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/bin/mpirun " +setenv NPROCS `cat $PBS_NODEFILE | wc -l` + +cd $PBS_O_WORKDIR +$MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS unres.csh + diff --git a/examples/unres/new/MD/with_constrains/Berendsen/ff_1l2y/unres.csh b/examples/unres/new/MD/with_constrains/Berendsen/ff_1l2y/unres.csh new file mode 100755 index 0000000..633b4ef --- /dev/null +++ b/examples/unres/new/MD/with_constrains/Berendsen/ff_1l2y/unres.csh @@ -0,0 +1,29 @@ +#!/bin/csh +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1L2Y_MD +setenv OUT1FILE YES +#----------------------------------------------------------------------------- +#setenv UNRES_BIN /users/czarek/UNRES/export_v3/bin/unres_120111_mpich1_newparm.exe +#setenv UNRES_BIN /users/pk376/unres3/master/bin/unres/MD/unres_MD_Tc-pgf90.exe +setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe +#----------------------------------------------------------------------------- +#setenv DD /users/czarek/UNRES/export_v3/PARAM +setenv DD /users/aks255/newUNRES/unres/PARAM +setenv BONDPAR $DD/bond_AM1.parm +setenv THETPAR $DD/theta_abinitio.parm +setenv THETPARPDB $DD/thetaml.5parm +setenv ROTPARPDB $DD/scgauss.parm +setenv ROTPAR $DD/rotamers_AM1_aura.10022007.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/scinter_${POT}.parm +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +#setenv SCCORPAR $DD/rotcorr_AM1.parm +setenv SCCORPAR $DD/sccor_pdb_shelly.dat +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +setenv PRINT_PARM NO +#----------------------------------------------------------------------------- +$UNRES_BIN $* diff --git a/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD.inp b/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD.inp new file mode 100644 index 0000000..1df3a5c --- /dev/null +++ b/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD.inp @@ -0,0 +1,13 @@ +1L2Y simulation with restrains in ff_gab MD simulation +SEED=-3059743 PDBREF MD PDBSTART RESCALE_MODE=2 CONSTR_DIST=3 +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.20 damax=10.0 lang=0 tbf & +tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=512 +WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & +WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & +WVDWPP=0.11371 WHPB=1.00000 & +CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0 +../../../../1L2Y.pdb + 0 + 0 +NFRAG=1 IFRAG=2 10 WFRAG=0.05 \ No newline at end of file diff --git a/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD.intin b/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD.out_GB000 b/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD.out_GB000 new file mode 100644 index 0000000..f270d0f --- /dev/null +++ b/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD.out_GB000 @@ -0,0 +1,5952 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_MD.inp + Output file : 1L2Y_MD.out_GB000 + + Sidechain potential file : + /users/adam/unres//PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc + SCp potential file : /users/adam/unres//PARAM/scp.parm + Electrostatic potential file : /users/adam/unres//PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/adam/unres//PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : /users/adam/unres//PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/adam/unres//PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/adam/unres//PARAM/rotcorr_AM1.parm + Bond & inertia constant file : /users/adam/unres//PARAM/bond.parm + Bending parameter file : /users/adam/unres//PARAM/thetaml.5parm + Rotamer parameter file : /users/adam/unres//PARAM/scgauss.parm + Threading database : /users/adam/unres//PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 2.5 build 62 + compiled Sun May 13 16:07:22 2012 + compiled by adam@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.9-69.fc13.x86_64 + OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -O3 -ip -w + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 2 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 1000000 + Initial time step of numerical integration: 0.20000 natural units + 9.78000 fs +A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. +Short-range force cutoff 2.00 lambda 0.30 +Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 +Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 + Maximum velocity threshold to reduce velocities: 20.00000 + Frequency of property output: 10000 + Frequency of coordinate output: 10000 +Berendsen bath calculation + Temperature: 300.00000 + Coupling constant (tau): 1.00000 +Momenta will be reset at zero every 1000 steps +Velocities will be reset at random every 10000 steps + +============================== End of MD run setup ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file ../../../../1L2Y.pdb + Nres: 21 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 + 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 + 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 + 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 + 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 + 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 + 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 + 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 + 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 + 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 + 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 + 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 + 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 + 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 + 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 + 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 + 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 + 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 + 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 + 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 + 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 + 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 +nsup= 20 nstart_sup= 2 + ITEL + 1 21 0 + 2 14 1 + 3 5 1 + 4 8 1 + 5 4 1 + 6 13 1 + 7 7 1 + 8 5 1 + 9 19 1 + 10 16 1 + 11 10 1 + 12 10 2 + 13 20 1 + 14 12 1 + 15 12 1 + 16 10 1 + 17 18 2 + 18 20 2 + 19 20 2 + 20 20 1 + 21 12 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +ASN 2 -180.0 180.0 +LEU 3 -180.0 180.0 +TYR 4 -180.0 180.0 +ILE 5 -180.0 180.0 +GLN 6 -180.0 180.0 +TRP 7 -180.0 180.0 +LEU 8 -180.0 180.0 +LYS 9 -180.0 180.0 +ASP 10 -180.0 180.0 +GLY 11 -180.0 180.0 +GLY 12 -180.0 180.0 +PRO 13 -180.0 180.0 +SER 14 -180.0 180.0 +SER 15 -180.0 180.0 +GLY 16 -180.0 180.0 +ARG 17 -180.0 180.0 +PRO 18 -180.0 180.0 +PRO 19 -180.0 180.0 +PRO 20 -180.0 180.0 +SER 21 -180.0 180.0 +D 22 -180.0 180.0 +nsup= 20 + nsup= 20 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 21 + IZ_SC= 0 + Contact order: 0.308441558441558 + Shifting contacts: 2 2 + 1 ILE 5 ASN 2 + 2 TRP 7 TYR 4 + 3 LEU 8 TYR 4 + 4 LEU 8 ILE 5 + 5 LYS 9 GLN 6 + 6 GLY 12 TRP 7 + 7 GLY 12 LEU 8 + 8 SER 14 GLY 11 + 9 SER 15 ASP 10 + 10 SER 15 GLY 11 + 11 PRO 19 TRP 7 + 12 PRO 20 LEU 3 + 13 PRO 20 TYR 4 + 14 PRO 20 TRP 7 + j 2 k 3 ++dist.constr 1 2 3 3.88 3.70E-02 + j 2 k 4 ++dist.constr 2 2 4 5.58 2.68E-02 + j 2 k 5 ++dist.constr 3 2 5 5.04 3.01E-02 + j 2 k 6 ++dist.constr 4 2 6 6.32 2.25E-02 + j 2 k 7 ++dist.constr 5 2 7 8.77 1.07E-02 + j 2 k 8 ++dist.constr 6 2 8 9.91 7.02E-03 + j 2 k 9 ++dist.constr 7 2 9 10.61 5.25E-03 + j 2 k 10 ++dist.constr 8 2 10 12.89 1.80E-03 + j 3 k 4 ++dist.constr 9 3 4 3.86 3.71E-02 + j 3 k 5 ++dist.constr 10 3 5 5.48 2.74E-02 + j 3 k 6 ++dist.constr 11 3 6 5.24 2.89E-02 + j 3 k 7 ++dist.constr 12 3 7 6.43 2.19E-02 + j 3 k 8 ++dist.constr 13 3 8 8.85 1.04E-02 + j 3 k 9 ++dist.constr 14 3 9 10.21 6.21E-03 + j 3 k 10 ++dist.constr 15 3 10 11.39 3.74E-03 + j 4 k 5 ++dist.constr 16 4 5 3.87 3.70E-02 + j 4 k 6 ++dist.constr 17 4 6 5.41 2.78E-02 + j 4 k 7 ++dist.constr 18 4 7 4.91 3.09E-02 + j 4 k 8 ++dist.constr 19 4 8 6.11 2.37E-02 + j 4 k 9 ++dist.constr 20 4 9 8.65 1.12E-02 + j 4 k 10 ++dist.constr 21 4 10 10.11 6.47E-03 + j 5 k 6 ++dist.constr 22 5 6 3.85 3.72E-02 + j 5 k 7 ++dist.constr 23 5 7 5.39 2.80E-02 + j 5 k 8 ++dist.constr 24 5 8 5.08 2.99E-02 + j 5 k 9 ++dist.constr 25 5 9 6.11 2.37E-02 + j 5 k 10 ++dist.constr 26 5 10 8.79 1.07E-02 + j 6 k 7 ++dist.constr 27 6 7 3.87 3.71E-02 + j 6 k 8 ++dist.constr 28 6 8 5.61 2.67E-02 + j 6 k 9 ++dist.constr 29 6 9 5.36 2.82E-02 + j 6 k 10 ++dist.constr 30 6 10 6.73 2.02E-02 + j 7 k 8 ++dist.constr 31 7 8 3.86 3.71E-02 + j 7 k 9 ++dist.constr 32 7 9 5.70 2.61E-02 + j 7 k 10 ++dist.constr 33 7 10 5.59 2.68E-02 + j 8 k 9 ++dist.constr 34 8 9 3.88 3.70E-02 + j 8 k 10 ++dist.constr 35 8 10 5.38 2.80E-02 + j 9 k 10 ++dist.constr 36 9 10 3.86 3.71E-02 ++dist.constr 1 2 3 3.88 0.00 0 0.0 ++dist.constr 2 2 4 5.58 0.00 0 0.0 ++dist.constr 3 2 5 5.04 0.00 0 0.0 ++dist.constr 4 2 6 6.32 0.00 0 0.0 ++dist.constr 5 2 7 8.77 0.00 0 0.0 ++dist.constr 6 2 8 9.91 0.00 0 0.0 ++dist.constr 7 2 9 10.61 0.00 0 0.0 ++dist.constr 8 2 10 12.89 0.00 0 0.0 ++dist.constr 9 3 4 3.86 0.00 0 0.0 ++dist.constr 10 3 5 5.48 0.00 0 0.0 ++dist.constr 11 3 6 5.24 0.00 0 0.0 ++dist.constr 12 3 7 6.43 0.00 0 0.0 ++dist.constr 13 3 8 8.85 0.00 0 0.0 ++dist.constr 14 3 9 10.21 0.00 0 0.0 ++dist.constr 15 3 10 11.39 0.00 0 0.0 ++dist.constr 16 4 5 3.87 0.00 0 0.0 ++dist.constr 17 4 6 5.41 0.00 0 0.0 ++dist.constr 18 4 7 4.91 0.00 0 0.0 ++dist.constr 19 4 8 6.11 0.00 0 0.0 ++dist.constr 20 4 9 8.65 0.00 0 0.0 ++dist.constr 21 4 10 10.11 0.00 0 0.0 ++dist.constr 22 5 6 3.85 0.00 0 0.0 ++dist.constr 23 5 7 5.39 0.00 0 0.0 ++dist.constr 24 5 8 5.08 0.00 0 0.0 ++dist.constr 25 5 9 6.11 0.00 0 0.0 ++dist.constr 26 5 10 8.79 0.00 0 0.0 ++dist.constr 27 6 7 3.87 0.00 0 0.0 ++dist.constr 28 6 8 5.61 0.00 0 0.0 ++dist.constr 29 6 9 5.36 0.00 0 0.0 ++dist.constr 30 6 10 6.73 0.00 0 0.0 ++dist.constr 31 7 8 3.86 0.00 0 0.0 ++dist.constr 32 7 9 5.70 0.00 0 0.0 ++dist.constr 33 7 10 5.59 0.00 0 0.0 ++dist.constr 34 8 9 3.88 0.00 0 0.0 ++dist.constr 35 8 10 5.38 0.00 0 0.0 ++dist.constr 36 9 10 3.86 0.00 0 0.0 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093 +LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236 +TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440 +ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516 +GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318 +TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913 +LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899 +LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960 +ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646 +GLY 11 3.891 89.908 56.679 0.000 0.000 0.000 +GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000 +PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580 +SER 14 3.876 89.537 4.261 1.267 144.515 -129.218 +SER 15 3.875 91.815 66.108 1.262 161.047 -100.177 +GLY 16 3.866 101.784 70.140 0.000 0.000 0.000 +ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716 +PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024 +PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417 +PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207 +SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341 +D 22 3.858 114.201 180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +The following 36 distance constraints have been imposed + 1 2 3 0 3.87640 0.00000 0.03702 + 2 2 4 0 5.57666 0.00000 0.02684 + 3 2 5 0 5.03889 0.00000 0.03009 + 4 2 6 0 6.31641 0.00000 0.02251 + 5 2 7 0 8.76681 0.00000 0.01075 + 6 2 8 0 9.90813 0.00000 0.00702 + 7 2 9 0 10.61482 0.00000 0.00525 + 8 2 10 0 12.89033 0.00000 0.00180 + 9 3 4 0 3.86050 0.00000 0.03711 + 10 3 5 0 5.48434 0.00000 0.02740 + 11 3 6 0 5.23878 0.00000 0.02888 + 12 3 7 0 6.42590 0.00000 0.02189 + 13 3 8 0 8.85122 0.00000 0.01043 + 14 3 9 0 10.21149 0.00000 0.00621 + 15 3 10 0 11.38863 0.00000 0.00374 + 16 4 5 0 3.87147 0.00000 0.03705 + 17 4 6 0 5.41330 0.00000 0.02783 + 18 4 7 0 4.90831 0.00000 0.03088 + 19 4 8 0 6.10832 0.00000 0.02371 + 20 4 9 0 8.64580 0.00000 0.01121 + 21 4 10 0 10.11108 0.00000 0.00647 + 22 5 6 0 3.84558 0.00000 0.03720 + 23 5 7 0 5.38909 0.00000 0.02797 + 24 5 8 0 5.07567 0.00000 0.02987 + 25 5 9 0 6.11071 0.00000 0.02369 + 26 5 10 0 8.79273 0.00000 0.01065 + 27 6 7 0 3.86660 0.00000 0.03708 + 28 6 8 0 5.60509 0.00000 0.02667 + 29 6 9 0 5.35795 0.00000 0.02816 + 30 6 10 0 6.72791 0.00000 0.02022 + 31 7 8 0 3.85852 0.00000 0.03712 + 32 7 9 0 5.69883 0.00000 0.02611 + 33 7 10 0 5.58812 0.00000 0.02678 + 34 8 9 0 3.88180 0.00000 0.03699 + 35 8 10 0 5.37698 0.00000 0.02804 + 36 9 10 0 3.86099 0.00000 0.03711 +Mesoscopic molecular dynamics (MD) calculation. + +******************************************************************************** + + Calling chainbuild +====================MD calculation start==================== + Initial velocities randomly generated + Initial velocities + 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778 + 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342 + 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277 + 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707 + 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511 + 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531 + 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722 + 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594 + 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329 + 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000 + 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000 + 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057 + 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398 + 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655 + 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000 + 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245 + 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907 + 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978 + 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270 + 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957 + 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + 4.226504204090251E-017 -9.392231564645003E-018 4.083578941150001E-018 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ASN( 2) 3.86050 0.00000 0.00000 2.55159 1.47985 0.06557 +LEU( 3) 4.01193 -3.87344 0.00000 3.96088 -4.50305 -2.10206 +TYR( 4) 7.87243 -3.87344 0.00000 10.79652 -4.89021 -1.22632 +ILE( 5) 7.89655 -1.17680 2.77774 7.76075 0.44675 2.31935 +GLN( 6) 5.70141 -3.47509 4.94285 3.60888 -3.02771 5.88565 +TRP( 7) 8.16996 -6.36206 4.22016 10.77228 -8.29798 2.61912 +LEU( 8) 11.25658 -4.20989 5.07405 12.42370 -3.38205 3.52958 +LYS( 9) 9.76612 -2.79308 8.36640 6.86736 -2.82804 9.12493 +ASP( 10) 9.49962 -6.42561 9.64741 7.69328 -7.25489 9.53489 +GLY( 11) 13.31647 -6.90493 9.06335 13.31647 -6.90493 9.06335 +GLY( 12) 13.30671 -8.01769 5.36352 13.30671 -8.01769 5.36352 +PRO( 13) 15.31165 -11.32992 5.02827 16.17763 -10.48298 4.32295 +SER( 14) 15.75414 -11.41497 8.87760 16.77305 -10.71800 9.16233 +SER( 15) 11.95328 -11.92981 9.42670 11.12717 -10.97987 9.51528 +GLY( 16) 11.45094 -15.53878 8.13618 11.45094 -15.53878 8.13618 +ARG( 17) 9.54906 -14.31220 5.00147 7.79760 -12.40573 7.22288 +PRO( 18) 10.53690 -13.94710 1.26956 9.62009 -14.99504 1.15440 +PRO( 19) 10.30439 -10.55356 -0.55592 11.52337 -10.99526 -1.06954 +PRO( 20) 6.99735 -9.68439 -2.34313 7.03150 -8.66136 -1.39345 +SER( 21) 7.20688 -9.78655 -6.20031 7.28380 -10.16020 -6.79638 +D ( 22) 3.89984 -8.91739 -7.98752 3.89984 -8.91739 -7.98752 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093 +LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236 +TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440 +ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516 +GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318 +TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913 +LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899 +LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960 +ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646 +GLY 11 3.891 89.908 56.679 0.000 180.000 180.000 +GLY 12 3.864 100.181 -87.304 0.000 180.000 180.000 +PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580 +SER 14 3.876 89.537 4.261 1.267 144.515 -129.218 +SER 15 3.875 91.815 66.108 1.262 161.047 -100.177 +GLY 16 3.866 101.784 70.140 0.000 180.000 180.000 +ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716 +PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024 +PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417 +PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207 +SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341 +D 22 3.858 114.201 180.000 0.000 180.000 180.000 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -1.475487E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 4.471415E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -9.165378E+01 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -3.362882E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 6.750243E+02 WEIGHT= 1.000000D+00 (stretching) +EBE= -3.261471E+01 WEIGHT= 1.138730D+00 (bending) +ESC= 5.789477E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 1.479510E+01 WEIGHT= 1.985990D+00 (torsional) +ETORSD= 1.006444E+00 WEIGHT= 1.570690D+00 (double torsional) +EHPB= 2.258117E-31 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -6.528803E+01 WEIGHT= 4.288700D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -4.012900E+00 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 1.829789E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= 6.580750E-01 WEIGHT= 6.623000D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 6.628097E+02 (total) + +Initial: + Kinetic energy 3.07644E+01 + potential energy 6.62810E+02 + total energy 6.93574E+02 + + maximum acceleration 8.66045E+00 + + acceleration/energy drift too large 2.55087264268037 + 32.6937280041890 split increased to 2 itime 1 + itsplit 1 + acceleration/energy drift too large 3.46046514538919 + 22.4089114757382 split increased to 2 itime 2 + itsplit 1 + acceleration/energy drift too large 2.68756758379733 + 16.1411636553980 split increased to 2 itime 4 + itsplit 1 + acceleration/energy drift too large 4.37791625852559 + 20.7886366154004 split increased to 2 itime 5 + itsplit 1 + acceleration/energy drift too large 4.37428996521120 + 12.3188361489523 split increased to 2 itime 6 + itsplit 1 + acceleration/energy drift too large 1.49999485559161 + 12.1502262927439 split increased to 2 itime 7 + itsplit 1 + acceleration/energy drift too large 2.79909780013554 + 10.3284713425675 split increased to 2 itime 10 + itsplit 1 + acceleration/energy drift too large 9.50262882133516 + 46.8802439808811 split increased to 2 itime 734 + itsplit 1 +Momenta zeroed out, time 199.80 + acceleration/energy drift too large 4.46972753983188 + 10.8939529579280 split increased to 2 itime 1048 + itsplit 1 + acceleration/energy drift too large 1.84292008822707 + 10.8053571951255 split increased to 2 itime 1113 + itsplit 1 +Momenta zeroed out, time 399.80 + acceleration/energy drift too large 5.26865858412087 + 11.0051243508093 split increased to 2 itime 2343 + itsplit 1 + acceleration/energy drift too large 2.75405933006426 + 17.3686412088134 split increased to 2 itime 2365 + itsplit 1 + acceleration/energy drift too large 5.99120915332574 + 30.7256752092533 split increased to 2 itime 2891 + itsplit 1 + acceleration/energy drift too large 1.63106153692137 + 10.6418377894738 split increased to 2 itime 2892 + itsplit 1 +Momenta zeroed out, time 599.80 + acceleration/energy drift too large 11.0124867615202 + 53.0205015520062 split increased to 2 itime 3316 + itsplit 1 +Momenta zeroed out, time 799.80 + acceleration/energy drift too large 2.81125461134422 + 18.4165985150425 split increased to 2 itime 4326 + itsplit 1 + acceleration/energy drift too large 8.16542378541508 + 32.8575399800021 split increased to 2 itime 4774 + itsplit 1 +Momenta zeroed out, time 999.80 +Momenta zeroed out, time 1199.80 + acceleration/energy drift too large 3.24468315751771 + 10.5434024226684 split increased to 2 itime 6052 + itsplit 1 +Momenta zeroed out, time 1399.80 + acceleration/energy drift too large 4.35149980065049 + 18.7052156980503 split increased to 2 itime 7068 + itsplit 1 + acceleration/energy drift too large 3.12496539909209 + 13.9641864515392 split increased to 2 itime 7406 + itsplit 1 + acceleration/energy drift too large 5.70514598122943 + 11.5287288135957 split increased to 2 itime 7979 + itsplit 1 +Momenta zeroed out, time 1599.80 +Momenta zeroed out, time 1799.80 +Velocities reset to random values, time 1999.80 +Momenta zeroed out, time 1999.80 + acceleration/energy drift too large 8.84944073833833 + 32.5415866543979 split increased to 2 itime 10026 + itsplit 1 + acceleration/energy drift too large 3.69797204467851 + 18.4122565514489 split increased to 2 itime 10715 + itsplit 1 +Momenta zeroed out, time 2199.80 + acceleration/energy drift too large 6.34303263306761 + 24.3441739808826 split increased to 2 itime 11820 + itsplit 1 + acceleration/energy drift too large 4.56351349117983 + 14.4559745569898 split increased to 2 itime 11822 + itsplit 1 +Momenta zeroed out, time 2399.80 + acceleration/energy drift too large 2.29996380396551 + 13.4966341362515 split increased to 2 itime 12599 + itsplit 1 +Momenta zeroed out, time 2599.80 +Momenta zeroed out, time 2799.80 + acceleration/energy drift too large 2.18582479192268 + 12.2751608120020 split increased to 2 itime 14659 + itsplit 1 +Momenta zeroed out, time 2999.80 + acceleration/energy drift too large 2.83317821320030 + 14.9615892273124 split increased to 2 itime 15157 + itsplit 1 +Momenta zeroed out, time 3199.80 +Momenta zeroed out, time 3399.80 + acceleration/energy drift too large 6.79363071266278 + 21.3074160084276 split increased to 2 itime 17605 + itsplit 1 + acceleration/energy drift too large 7.57002367119108 + 18.5782952218462 split increased to 2 itime 17655 + itsplit 1 +Momenta zeroed out, time 3599.80 +Momenta zeroed out, time 3799.80 +Velocities reset to random values, time 3999.80 +Momenta zeroed out, time 3999.80 + acceleration/energy drift too large 3.24782326049374 + 12.0163839965538 split increased to 2 itime 20099 + itsplit 1 +Momenta zeroed out, time 4199.80 +Momenta zeroed out, time 4399.80 + acceleration/energy drift too large 2.69266108028196 + 10.8962847364253 split increased to 2 itime 22858 + itsplit 1 +Momenta zeroed out, time 4599.80 + acceleration/energy drift too large 10.1064735777936 + 52.8518132928588 split increased to 2 itime 23539 + itsplit 1 +Momenta zeroed out, time 4799.80 + acceleration/energy drift too large 4.56744528079605 + 14.1829807040269 split increased to 2 itime 24133 + itsplit 1 + acceleration/energy drift too large 7.71754295329302 + 36.3300535264815 split increased to 2 itime 24149 + itsplit 1 + acceleration/energy drift too large 8.31802511020879 + 33.8777725256349 split increased to 2 itime 24636 + itsplit 1 +Momenta zeroed out, time 4999.80 +Momenta zeroed out, time 5199.80 + acceleration/energy drift too large 4.08418917515375 + 11.0494377992639 split increased to 2 itime 26104 + itsplit 1 +Momenta zeroed out, time 5399.80 + acceleration/energy drift too large 7.13143248509053 + 22.9858542012854 split increased to 2 itime 27308 + itsplit 1 +Momenta zeroed out, time 5599.80 + acceleration/energy drift too large 5.47292258383634 + 16.4632211734976 split increased to 2 itime 28001 + itsplit 1 +Momenta zeroed out, time 5799.80 +Velocities reset to random values, time 5999.80 +Momenta zeroed out, time 5999.80 + acceleration/energy drift too large 2.30985647109884 + 11.3477482474135 split increased to 2 itime 30454 + itsplit 1 + acceleration/energy drift too large 8.40356184115025 + 22.1537070769230 split increased to 2 itime 30522 + itsplit 1 + acceleration/energy drift too large 10.4122530967267 + 48.0993219963724 split increased to 2 itime 30648 + itsplit 1 + acceleration/energy drift too large 8.17838867127764 + 24.1115149627634 split increased to 2 itime 30651 + itsplit 1 +Momenta zeroed out, time 6199.80 + acceleration/energy drift too large 2.69079289134138 + 20.4287839989401 split increased to 2 itime 31961 + itsplit 1 + acceleration/energy drift too large 3.32910960722228 + 14.0207833679903 split increased to 2 itime 31974 + itsplit 1 +Momenta zeroed out, time 6399.80 + acceleration/energy drift too large 2.58050595469737 + 19.1680409212314 split increased to 2 itime 32399 + itsplit 1 +Momenta zeroed out, time 6599.80 + acceleration/energy drift too large 9.89577671960100 + 39.1009816831016 split increased to 2 itime 33551 + itsplit 1 + acceleration/energy drift too large 4.14440742056198 + 25.1520003914380 split increased to 2 itime 33577 + itsplit 1 +Momenta zeroed out, time 6799.80 + acceleration/energy drift too large 7.20767992255575 + 22.2969091662155 split increased to 2 itime 34000 + itsplit 1 + acceleration/energy drift too large 4.50811220137794 + 13.2749838502840 split increased to 2 itime 34031 + itsplit 1 + acceleration/energy drift too large 7.31427860402805 + 35.4149474379261 split increased to 2 itime 34149 + itsplit 1 + acceleration/energy drift too large 6.62569127274864 + 17.1741001595627 split increased to 2 itime 34422 + itsplit 1 +Momenta zeroed out, time 6999.80 +Momenta zeroed out, time 7199.80 +Momenta zeroed out, time 7399.80 + acceleration/energy drift too large 2.69917574206609 + 11.1252589865867 split increased to 2 itime 37576 + itsplit 1 +Momenta zeroed out, time 7599.80 + acceleration/energy drift too large 4.77158482218448 + 18.8397375752379 split increased to 2 itime 38425 + itsplit 1 +Momenta zeroed out, time 7799.80 + acceleration/energy drift too large 2.43547045623956 + 12.0784584664587 split increased to 2 itime 39740 + itsplit 1 + acceleration/energy drift too large 2.95089798557898 + 16.8016937513942 split increased to 2 itime 39889 + itsplit 1 +Velocities reset to random values, time 7999.80 +Momenta zeroed out, time 7999.80 + acceleration/energy drift too large 9.65033203379723 + 43.1327009185684 split increased to 2 itime 40246 + itsplit 1 + acceleration/energy drift too large 5.17554436547568 + 12.3664376122273 split increased to 2 itime 40767 + itsplit 1 +Momenta zeroed out, time 8199.80 + acceleration/energy drift too large 3.42096226716759 + 21.3961284308076 split increased to 2 itime 41569 + itsplit 1 +Momenta zeroed out, time 8399.80 + acceleration/energy drift too large 5.42400664920931 + 26.5899544561993 split increased to 2 itime 42634 + itsplit 1 + acceleration/energy drift too large 4.79497007792608 + 23.5850179493725 split increased to 2 itime 42866 + itsplit 1 +Momenta zeroed out, time 8599.80 + acceleration/energy drift too large 7.25576969581906 + 10.7568374628526 split increased to 2 itime 43377 + itsplit 1 +Momenta zeroed out, time 8799.80 + acceleration/energy drift too large 5.47647520548121 + 15.2520414151333 split increased to 2 itime 44524 + itsplit 1 + acceleration/energy drift too large 3.83888049532908 + 22.6303107455405 split increased to 2 itime 44777 + itsplit 1 +Momenta zeroed out, time 8999.80 + acceleration/energy drift too large 2.08494153041873 + 11.4827657841823 split increased to 2 itime 45722 + itsplit 1 +Momenta zeroed out, time 9199.80 + acceleration/energy drift too large 3.10602269185193 + 17.4977397482563 split increased to 2 itime 46127 + itsplit 1 +Momenta zeroed out, time 9399.80 +Momenta zeroed out, time 9599.80 +Momenta zeroed out, time 9799.80 + acceleration/energy drift too large 6.05289422361522 + 17.5642647690360 split increased to 2 itime 49085 + itsplit 1 + acceleration/energy drift too large 5.46915886406872 + 33.9858416476805 split increased to 2 itime 49096 + itsplit 1 +Velocities reset to random values, time 9999.80 +Momenta zeroed out, time 9999.80 + acceleration/energy drift too large 3.49123620507442 + 12.4464436285169 split increased to 2 itime 50236 + itsplit 1 + acceleration/energy drift too large 2.64770389596469 + 13.0822602668641 split increased to 2 itime 50243 + itsplit 1 + acceleration/energy drift too large 3.94802016068076 + 24.5933948570436 split increased to 2 itime 50569 + itsplit 1 + acceleration/energy drift too large 3.42422375223837 + 13.6866680214338 split increased to 2 itime 50888 + itsplit 1 +Momenta zeroed out, time 10199.80 + acceleration/energy drift too large 6.15996513440019 + 13.8697549317385 split increased to 2 itime 51869 + itsplit 1 +Momenta zeroed out, time 10399.80 + acceleration/energy drift too large 4.21458973388568 + 10.9277041778554 split increased to 2 itime 52151 + itsplit 1 + acceleration/energy drift too large 2.16634198727088 + 10.0548985465606 split increased to 2 itime 52542 + itsplit 1 +Momenta zeroed out, time 10599.80 +Momenta zeroed out, time 10799.80 + acceleration/energy drift too large 7.62186802310461 + 36.8670298848681 split increased to 2 itime 54471 + itsplit 1 + acceleration/energy drift too large 6.12152761417365 + 14.8554302274970 split increased to 2 itime 54476 + itsplit 1 +Momenta zeroed out, time 10999.80 +Momenta zeroed out, time 11199.80 +Momenta zeroed out, time 11399.80 + acceleration/energy drift too large 3.06462327947633 + 12.2710340238113 split increased to 2 itime 57296 + itsplit 1 +Momenta zeroed out, time 11599.80 + acceleration/energy drift too large 2.55799400138750 + 11.1502318968094 split increased to 2 itime 58544 + itsplit 1 + acceleration/energy drift too large 2.24446813279950 + 10.0251330990616 split increased to 2 itime 58545 + itsplit 1 +Momenta zeroed out, time 11799.80 + acceleration/energy drift too large 4.58933224709186 + 13.4554689452538 split increased to 2 itime 59460 + itsplit 1 +Velocities reset to random values, time 11999.80 +Momenta zeroed out, time 11999.80 + acceleration/energy drift too large 7.63250067577254 + 16.9714786953628 split increased to 2 itime 60576 + itsplit 1 +Momenta zeroed out, time 12199.80 +Momenta zeroed out, time 12399.80 + acceleration/energy drift too large 13.7187383594315 + 104.116420486003 split increased to 2 itime 62361 + itsplit 1 + acceleration/energy drift too large 3.00820384210628 + 20.6657928734686 split increased to 4 itime 62361 + itsplit 2 +Momenta zeroed out, time 12599.80 + acceleration/energy drift too large 5.19504007862750 + 12.6891890066174 split increased to 2 itime 63312 + itsplit 1 + acceleration/energy drift too large 12.3102096835020 + 57.5391650318589 split increased to 2 itime 63431 + itsplit 1 +Momenta zeroed out, time 12799.80 + acceleration/energy drift too large 4.96733200974131 + 17.6329520190959 split increased to 2 itime 64156 + itsplit 1 + acceleration/energy drift too large 12.3174932890339 + 84.6188230234831 split increased to 2 itime 64555 + itsplit 1 +Momenta zeroed out, time 12999.80 + acceleration/energy drift too large 11.9815194609758 + 67.4010408967585 split increased to 2 itime 65084 + itsplit 1 + acceleration/energy drift too large 6.12096174470431 + 13.2616727986377 split increased to 2 itime 65759 + itsplit 1 +Momenta zeroed out, time 13199.80 + acceleration/energy drift too large 4.87273465913751 + 12.7384106322641 split increased to 2 itime 66065 + itsplit 1 + acceleration/energy drift too large 4.70808555153084 + 19.3080087054541 split increased to 2 itime 66538 + itsplit 1 +Momenta zeroed out, time 13399.80 + acceleration/energy drift too large 2.28916283219514 + 14.8246757437743 split increased to 2 itime 67691 + itsplit 1 +Momenta zeroed out, time 13599.80 +Momenta zeroed out, time 13799.80 +Velocities reset to random values, time 13999.80 +Momenta zeroed out, time 13999.80 + acceleration/energy drift too large 2.86639781512717 + 11.0199884978167 split increased to 2 itime 70972 + itsplit 1 + acceleration/energy drift too large 3.03537137025516 + 14.6628410389317 split increased to 2 itime 70996 + itsplit 1 +Momenta zeroed out, time 14199.80 + acceleration/energy drift too large 5.29554908330285 + 25.0124210434791 split increased to 2 itime 71439 + itsplit 1 + acceleration/energy drift too large 3.69220225499912 + 12.1390437811030 split increased to 2 itime 71777 + itsplit 1 +Momenta zeroed out, time 14399.80 +Momenta zeroed out, time 14599.80 + acceleration/energy drift too large 7.70666596297863 + 26.8820355787156 split increased to 2 itime 73838 + itsplit 1 + acceleration/energy drift too large 3.95227496117857 + 14.4885374898892 split increased to 2 itime 73935 + itsplit 1 +Momenta zeroed out, time 14799.80 + acceleration/energy drift too large 7.47316693592574 + 15.4962691511726 split increased to 2 itime 74351 + itsplit 1 + acceleration/energy drift too large 7.84472134508457 + 22.0460596913311 split increased to 2 itime 74500 + itsplit 1 +Momenta zeroed out, time 14999.80 + acceleration/energy drift too large 6.05983402311077 + 16.1158207228168 split increased to 2 itime 75165 + itsplit 1 + acceleration/energy drift too large 4.65578309980038 + 10.1811231870714 split increased to 2 itime 75207 + itsplit 1 + acceleration/energy drift too large 11.2134656945510 + 60.3921220910924 split increased to 2 itime 75604 + itsplit 1 +Momenta zeroed out, time 15199.80 +Momenta zeroed out, time 15399.80 + acceleration/energy drift too large 5.48484097748621 + 20.1513827651935 split increased to 2 itime 77940 + itsplit 1 +Momenta zeroed out, time 15599.80 + acceleration/energy drift too large 3.60427665703268 + 12.3221675039478 split increased to 2 itime 78456 + itsplit 1 + acceleration/energy drift too large 3.74717734131940 + 10.8887068682558 split increased to 2 itime 78482 + itsplit 1 + acceleration/energy drift too large 4.88977623878677 + 20.3468493383722 split increased to 2 itime 78525 + itsplit 1 + acceleration/energy drift too large 6.72372878353941 + 40.7450956293170 split increased to 2 itime 78539 + itsplit 1 +Momenta zeroed out, time 15799.80 +Velocities reset to random values, time 15999.80 +Momenta zeroed out, time 15999.80 + acceleration/energy drift too large 4.14465343872254 + 17.4886428333780 split increased to 2 itime 80021 + itsplit 1 + acceleration/energy drift too large 7.26693227327015 + 25.6220925463911 split increased to 2 itime 80242 + itsplit 1 + acceleration/energy drift too large 7.50604528296849 + 25.8035201026979 split increased to 2 itime 80689 + itsplit 1 +Momenta zeroed out, time 16199.80 + acceleration/energy drift too large 6.10186519309328 + 24.1430315269099 split increased to 2 itime 81206 + itsplit 1 + acceleration/energy drift too large 7.70431328064846 + 21.6351634190560 split increased to 2 itime 81480 + itsplit 1 +Momenta zeroed out, time 16399.80 +Momenta zeroed out, time 16599.80 + acceleration/energy drift too large 5.95846954713720 + 22.5502320221757 split increased to 2 itime 83411 + itsplit 1 +Momenta zeroed out, time 16799.80 + acceleration/energy drift too large 9.95393702859785 + 36.3268009597508 split increased to 2 itime 84850 + itsplit 1 + acceleration/energy drift too large 8.268328713148287E-002 + 12.1485116829839 split increased to 2 itime 84851 + itsplit 1 +Momenta zeroed out, time 16999.80 + acceleration/energy drift too large 6.31915246575869 + 13.9069049798784 split increased to 2 itime 85150 + itsplit 1 +Momenta zeroed out, time 17199.80 + acceleration/energy drift too large 4.55740545840354 + 26.2716486843475 split increased to 2 itime 86135 + itsplit 1 + acceleration/energy drift too large 4.72277077535314 + 19.7296595360126 split increased to 2 itime 86729 + itsplit 1 +Momenta zeroed out, time 17399.80 + acceleration/energy drift too large 3.70896362453947 + 21.0434371441489 split increased to 2 itime 87243 + itsplit 1 + acceleration/energy drift too large 3.81176182648610 + 14.8002853377716 split increased to 2 itime 87247 + itsplit 1 + acceleration/energy drift too large 14.4773760934135 + 83.1655912439923 split increased to 2 itime 87568 + itsplit 1 + acceleration/energy drift too large 6.43669498190039 + 24.7103822728398 split increased to 2 itime 87661 + itsplit 1 + acceleration/energy drift too large 5.11389947774336 + 19.0242480258553 split increased to 2 itime 87677 + itsplit 1 + acceleration/energy drift too large 3.99454746273189 + 17.8993661631168 split increased to 2 itime 87789 + itsplit 1 +Momenta zeroed out, time 17599.80 + acceleration/energy drift too large 5.83665110942287 + 22.2993729258181 split increased to 2 itime 88167 + itsplit 1 +Momenta zeroed out, time 17799.80 + acceleration/energy drift too large 9.59495595491184 + 41.2168986306612 split increased to 2 itime 89070 + itsplit 1 + acceleration/energy drift too large 0.849526388619848 + 10.2858827289395 split increased to 2 itime 89071 + itsplit 1 + acceleration/energy drift too large 4.89454747474185 + 21.7091434539059 split increased to 2 itime 89805 + itsplit 1 +Velocities reset to random values, time 17999.80 +Momenta zeroed out, time 17999.80 +Momenta zeroed out, time 18199.80 + acceleration/energy drift too large 10.5006786925324 + 51.6653726543636 split increased to 2 itime 91104 + itsplit 1 +Momenta zeroed out, time 18399.80 + acceleration/energy drift too large 2.80337943348287 + 18.1369627095848 split increased to 2 itime 92769 + itsplit 1 +Momenta zeroed out, time 18599.80 + acceleration/energy drift too large 3.93078260288875 + 19.0538307986456 split increased to 2 itime 93437 + itsplit 1 +Momenta zeroed out, time 18799.80 + acceleration/energy drift too large 2.90446659747457 + 19.5136423251606 split increased to 2 itime 94625 + itsplit 1 +Momenta zeroed out, time 18999.80 + acceleration/energy drift too large 1.97148515954359 + 10.9473708206530 split increased to 2 itime 95551 + itsplit 1 + acceleration/energy drift too large 13.9195721003711 + 95.0654654320353 split increased to 2 itime 95664 + itsplit 1 +Momenta zeroed out, time 19199.80 +Momenta zeroed out, time 19399.80 + acceleration/energy drift too large 4.33445517145564 + 12.6816400265287 split increased to 2 itime 97436 + itsplit 1 +Momenta zeroed out, time 19599.80 + acceleration/energy drift too large 3.23260556163992 + 12.8332024135427 split increased to 2 itime 98411 + itsplit 1 + acceleration/energy drift too large 2.59140078467001 + 20.3549442020017 split increased to 2 itime 98561 + itsplit 1 +Momenta zeroed out, time 19799.80 + acceleration/energy drift too large 3.18788822590108 + 12.5142942881998 split increased to 2 itime 99351 + itsplit 1 + acceleration/energy drift too large 8.45507644977009 + 24.9112652562281 split increased to 2 itime 99568 + itsplit 1 + acceleration/energy drift too large 4.88311007305268 + 12.4461556157891 split increased to 2 itime 99752 + itsplit 1 +Velocities reset to random values, time 19999.80 +Momenta zeroed out, time 19999.80 + acceleration/energy drift too large 5.17714185565150 + 14.7790533112533 split increased to 2 itime 100791 + itsplit 1 +Momenta zeroed out, time 20199.80 + acceleration/energy drift too large 2.97550636805576 + 20.9242284534407 split increased to 2 itime 101618 + itsplit 1 +Momenta zeroed out, time 20399.80 +Momenta zeroed out, time 20599.80 + acceleration/energy drift too large 4.70307927647887 + 12.8476741731256 split increased to 2 itime 103329 + itsplit 1 + acceleration/energy drift too large 5.23317372233495 + 16.5185871104273 split increased to 2 itime 103509 + itsplit 1 +Momenta zeroed out, time 20799.80 +Momenta zeroed out, time 20999.80 + acceleration/energy drift too large 8.50318952418631 + 36.5920356056540 split increased to 2 itime 105785 + itsplit 1 + acceleration/energy drift too large 3.79513482196683 + 13.8359079557414 split increased to 2 itime 105786 + itsplit 1 + acceleration/energy drift too large 2.86195660433272 + 21.6550867439204 split increased to 2 itime 105983 + itsplit 1 +Momenta zeroed out, time 21199.80 + acceleration/energy drift too large 2.85861194076522 + 11.7628914713422 split increased to 2 itime 106601 + itsplit 1 + acceleration/energy drift too large 3.81034456719126 + 15.2326123513912 split increased to 2 itime 106612 + itsplit 1 +Momenta zeroed out, time 21399.80 +Momenta zeroed out, time 21599.80 + acceleration/energy drift too large 4.83618539537830 + 10.8310025182536 split increased to 2 itime 108087 + itsplit 1 + acceleration/energy drift too large 1.99809729629547 + 11.3469234502643 split increased to 2 itime 108765 + itsplit 1 +Momenta zeroed out, time 21799.80 +Velocities reset to random values, time 21999.80 +Momenta zeroed out, time 21999.80 + acceleration/energy drift too large 8.91421510797691 + 65.6387858393763 split increased to 2 itime 110360 + itsplit 1 + acceleration/energy drift too large 8.58287301456118 + 33.2285076130171 split increased to 2 itime 110636 + itsplit 1 +Momenta zeroed out, time 22199.80 +Momenta zeroed out, time 22399.80 + acceleration/energy drift too large 4.75112418117400 + 16.3653964136941 split increased to 2 itime 112804 + itsplit 1 + acceleration/energy drift too large 5.38886739604805 + 35.4654874454919 split increased to 2 itime 112939 + itsplit 1 + acceleration/energy drift too large 3.42587776161624 + 12.1642987164902 split increased to 2 itime 112940 + itsplit 1 + acceleration/energy drift too large 2.99406561394442 + 17.6524699119178 split increased to 2 itime 112963 + itsplit 1 +Momenta zeroed out, time 22599.80 + acceleration/energy drift too large 5.19037721329561 + 21.8316143891930 split increased to 2 itime 113472 + itsplit 1 + acceleration/energy drift too large 6.89528649707419 + 11.7361187154017 split increased to 2 itime 113727 + itsplit 1 +Momenta zeroed out, time 22799.80 +Momenta zeroed out, time 22999.80 + acceleration/energy drift too large 7.99941950389427 + 29.8328763501146 split increased to 2 itime 115615 + itsplit 1 +Momenta zeroed out, time 23199.80 +Momenta zeroed out, time 23399.80 + acceleration/energy drift too large 8.90112943355124 + 29.2826366286518 split increased to 2 itime 117236 + itsplit 1 + acceleration/energy drift too large 4.12492565957932 + 12.8539003601729 split increased to 2 itime 117487 + itsplit 1 + acceleration/energy drift too large 3.17096231338731 + 18.7733527682883 split increased to 2 itime 117789 + itsplit 1 +Momenta zeroed out, time 23599.80 + acceleration/energy drift too large 3.78281612140425 + 12.0218483467064 split increased to 2 itime 118668 + itsplit 1 +Momenta zeroed out, time 23799.80 + acceleration/energy drift too large 4.44605188398275 + 19.8884915104128 split increased to 2 itime 119526 + itsplit 1 +Velocities reset to random values, time 23999.80 +Momenta zeroed out, time 23999.80 + acceleration/energy drift too large 10.4941443823577 + 55.6432619425130 split increased to 2 itime 120159 + itsplit 1 +Momenta zeroed out, time 24199.80 + acceleration/energy drift too large 5.01179627817804 + 15.6872788782093 split increased to 2 itime 121645 + itsplit 1 +Momenta zeroed out, time 24399.80 +Momenta zeroed out, time 24599.80 + acceleration/energy drift too large 4.10706050439230 + 19.1009735693288 split increased to 2 itime 123823 + itsplit 1 +Momenta zeroed out, time 24799.80 + acceleration/energy drift too large 5.53383389972698 + 13.9835494231604 split increased to 2 itime 124650 + itsplit 1 +Momenta zeroed out, time 24999.80 + acceleration/energy drift too large 5.79358100205261 + 19.1124249012551 split increased to 2 itime 125055 + itsplit 1 + acceleration/energy drift too large 4.26484526578595 + 10.7861643815218 split increased to 2 itime 125232 + itsplit 1 +Momenta zeroed out, time 25199.80 +Momenta zeroed out, time 25399.80 + acceleration/energy drift too large 5.75601874476940 + 14.8042714663691 split increased to 2 itime 127359 + itsplit 1 + acceleration/energy drift too large 3.85114174891728 + 19.9903774486441 split increased to 2 itime 127559 + itsplit 1 + acceleration/energy drift too large 9.67765037123688 + 42.5172396388021 split increased to 2 itime 127577 + itsplit 1 + acceleration/energy drift too large 5.03824807967802 + 28.3671240678742 split increased to 2 itime 127922 + itsplit 1 +Momenta zeroed out, time 25599.80 + acceleration/energy drift too large 4.56425869073939 + 16.3988135109484 split increased to 2 itime 128083 + itsplit 1 + acceleration/energy drift too large 2.78689214594721 + 12.0269660309108 split increased to 2 itime 128899 + itsplit 1 + acceleration/energy drift too large 5.82686685886552 + 10.1850357184278 split increased to 2 itime 128934 + itsplit 1 +Momenta zeroed out, time 25799.80 + acceleration/energy drift too large 3.77451403424304 + 12.8812739335947 split increased to 2 itime 129098 + itsplit 1 +Velocities reset to random values, time 25999.80 +Momenta zeroed out, time 25999.80 + acceleration/energy drift too large 10.5280223118590 + 34.8091607118745 split increased to 2 itime 130110 + itsplit 1 +Momenta zeroed out, time 26199.80 +Momenta zeroed out, time 26399.80 + acceleration/energy drift too large 2.63972565544833 + 14.7171635769517 split increased to 2 itime 132784 + itsplit 1 + acceleration/energy drift too large 7.47966890084763 + 18.2157369316359 split increased to 2 itime 132868 + itsplit 1 +Momenta zeroed out, time 26599.80 + acceleration/energy drift too large 2.57580055616354 + 10.3463559534673 split increased to 2 itime 133842 + itsplit 1 +Momenta zeroed out, time 26799.80 + acceleration/energy drift too large 6.36149405123167 + 48.9368486818210 split increased to 2 itime 134144 + itsplit 1 +Momenta zeroed out, time 26999.80 + acceleration/energy drift too large 5.66941090298724 + 11.9962611878455 split increased to 2 itime 135364 + itsplit 1 + acceleration/energy drift too large 4.16204184910384 + 12.3728706028916 split increased to 2 itime 135967 + itsplit 1 +Momenta zeroed out, time 27199.80 + acceleration/energy drift too large 15.9379025074637 + 90.6428623586816 split increased to 2 itime 136005 + itsplit 1 + acceleration/energy drift too large 5.19131715098859 + 20.0646871650007 split increased to 2 itime 136698 + itsplit 1 +Momenta zeroed out, time 27399.80 + acceleration/energy drift too large 2.72031617745728 + 15.5902575140907 split increased to 2 itime 137065 + itsplit 1 +Momenta zeroed out, time 27599.80 + acceleration/energy drift too large 5.42459213092152 + 27.5402691772472 split increased to 2 itime 138310 + itsplit 1 +Momenta zeroed out, time 27799.80 + acceleration/energy drift too large 4.02328478570085 + 13.2668698518554 split increased to 2 itime 139437 + itsplit 1 + acceleration/energy drift too large 5.80480362395369 + 24.8337903005049 split increased to 2 itime 139716 + itsplit 1 +Velocities reset to random values, time 27999.80 +Momenta zeroed out, time 27999.80 + acceleration/energy drift too large 3.71776476709357 + 11.6968741500743 split increased to 2 itime 140281 + itsplit 1 +Momenta zeroed out, time 28199.80 + acceleration/energy drift too large 4.26073234286016 + 22.0522239487863 split increased to 2 itime 141332 + itsplit 1 + acceleration/energy drift too large 8.60464504118089 + 37.1093979857684 split increased to 2 itime 141435 + itsplit 1 +Momenta zeroed out, time 28399.80 +Momenta zeroed out, time 28599.80 + acceleration/energy drift too large 7.91959505713424 + 16.8552700432383 split increased to 2 itime 143437 + itsplit 1 +Momenta zeroed out, time 28799.80 + acceleration/energy drift too large 4.63683113985775 + 15.8835125802564 split increased to 2 itime 144357 + itsplit 1 + acceleration/energy drift too large 7.96010747085308 + 24.4260562349295 split increased to 2 itime 144760 + itsplit 1 +Momenta zeroed out, time 28999.80 + acceleration/energy drift too large 7.28573400125530 + 35.5915116681638 split increased to 2 itime 145208 + itsplit 1 +Momenta zeroed out, time 29199.80 +Momenta zeroed out, time 29399.80 +Momenta zeroed out, time 29599.80 + acceleration/energy drift too large 5.66474939937294 + 12.8532201688839 split increased to 2 itime 148226 + itsplit 1 + acceleration/energy drift too large 2.01569488995070 + 12.5319821340178 split increased to 2 itime 148470 + itsplit 1 + acceleration/energy drift too large 2.39252760575348 + 10.4847285739433 split increased to 2 itime 148676 + itsplit 1 +Momenta zeroed out, time 29799.80 +Velocities reset to random values, time 29999.80 +Momenta zeroed out, time 29999.80 + acceleration/energy drift too large 6.19615891355319 + 12.8033388284850 split increased to 2 itime 150387 + itsplit 1 + acceleration/energy drift too large 5.97193647306727 + 12.7772367670754 split increased to 2 itime 150496 + itsplit 1 +Momenta zeroed out, time 30199.80 +Momenta zeroed out, time 30399.80 + acceleration/energy drift too large 3.82136429429451 + 10.2542019758497 split increased to 2 itime 152121 + itsplit 1 +Momenta zeroed out, time 30599.80 + acceleration/energy drift too large 3.12711055389013 + 10.5021088820647 split increased to 2 itime 153632 + itsplit 1 +Momenta zeroed out, time 30799.80 +Momenta zeroed out, time 30999.80 + acceleration/energy drift too large 12.5868689654376 + 42.3266271065761 split increased to 2 itime 155132 + itsplit 1 + acceleration/energy drift too large 10.8987053663728 + 41.6289550577760 split increased to 2 itime 155252 + itsplit 1 + acceleration/energy drift too large 2.70750405579221 + 10.0840564771256 split increased to 4 itime 155252 + itsplit 2 + acceleration/energy drift too large 4.86347116313696 + 14.4852022537150 split increased to 2 itime 155259 + itsplit 1 +Momenta zeroed out, time 31199.80 + acceleration/energy drift too large 3.46319373761146 + 17.6940494504448 split increased to 2 itime 156766 + itsplit 1 +Momenta zeroed out, time 31399.80 + acceleration/energy drift too large 4.38572012482927 + 18.4967562884248 split increased to 2 itime 157183 + itsplit 1 + acceleration/energy drift too large 5.92482046587388 + 13.4280730322458 split increased to 2 itime 157674 + itsplit 1 + acceleration/energy drift too large 5.31896758440437 + 11.2938690587020 split increased to 2 itime 157834 + itsplit 1 + acceleration/energy drift too large 3.45217539220899 + 15.5459815005495 split increased to 2 itime 157835 + itsplit 1 +Momenta zeroed out, time 31599.80 + acceleration/energy drift too large 8.74413107052045 + 22.8939916261625 split increased to 2 itime 158687 + itsplit 1 + acceleration/energy drift too large 7.44180099708887 + 17.8145453806404 split increased to 2 itime 158874 + itsplit 1 + acceleration/energy drift too large 2.71772439363511 + 11.9517986815598 split increased to 2 itime 158913 + itsplit 1 +Momenta zeroed out, time 31799.80 + acceleration/energy drift too large 6.80349814622729 + 20.0105606453975 split increased to 2 itime 159293 + itsplit 1 + acceleration/energy drift too large 4.96282556666399 + 11.7491061843282 split increased to 2 itime 159297 + itsplit 1 + acceleration/energy drift too large 5.27207822371558 + 13.5691690675105 split increased to 2 itime 159881 + itsplit 1 +Velocities reset to random values, time 31999.80 +Momenta zeroed out, time 31999.80 +Momenta zeroed out, time 32199.80 + acceleration/energy drift too large 2.40581221193340 + 14.0317167299965 split increased to 2 itime 161001 + itsplit 1 + acceleration/energy drift too large 4.58933102338023 + 13.1520204396313 split increased to 2 itime 161009 + itsplit 1 + acceleration/energy drift too large 2.97911981622247 + 16.1883287836960 split increased to 2 itime 161523 + itsplit 1 +Momenta zeroed out, time 32399.80 + acceleration/energy drift too large 5.61071203536622 + 19.5293751340346 split increased to 2 itime 162525 + itsplit 1 +Momenta zeroed out, time 32599.80 +Momenta zeroed out, time 32799.80 + acceleration/energy drift too large 6.98145855828376 + 25.5951926044067 split increased to 2 itime 164244 + itsplit 1 + acceleration/energy drift too large 4.08918214236362 + 11.3963384766864 split increased to 2 itime 164457 + itsplit 1 + acceleration/energy drift too large 4.33913638071194 + 10.4527818150477 split increased to 2 itime 164524 + itsplit 1 +Momenta zeroed out, time 32999.80 + acceleration/energy drift too large 5.03749585535698 + 12.3714874406365 split increased to 2 itime 165480 + itsplit 1 + acceleration/energy drift too large 4.17266684521249 + 16.4022491991233 split increased to 2 itime 165688 + itsplit 1 +Momenta zeroed out, time 33199.80 +Momenta zeroed out, time 33399.80 +Momenta zeroed out, time 33599.80 +Momenta zeroed out, time 33799.80 + acceleration/energy drift too large 3.89617202563205 + 10.4261389799215 split increased to 2 itime 169820 + itsplit 1 + acceleration/energy drift too large 2.95020528844958 + 11.6428416688962 split increased to 2 itime 169823 + itsplit 1 + acceleration/energy drift too large 3.75415462467295 + 10.7302413092182 split increased to 2 itime 169830 + itsplit 1 + acceleration/energy drift too large 2.48485086161675 + 11.5159803704197 split increased to 2 itime 169836 + itsplit 1 + acceleration/energy drift too large 3.11434593581765 + 10.8224298324458 split increased to 2 itime 169919 + itsplit 1 + acceleration/energy drift too large 5.59210330859420 + 20.3482105499832 split increased to 2 itime 169988 + itsplit 1 +Velocities reset to random values, time 33999.80 +Momenta zeroed out, time 33999.80 + acceleration/energy drift too large 10.0402294623380 + 42.0212877546919 split increased to 2 itime 170023 + itsplit 1 + acceleration/energy drift too large 10.4708616613219 + 33.0445866709963 split increased to 2 itime 170024 + itsplit 1 + acceleration/energy drift too large 4.77796806824949 + 14.7084886809736 split increased to 2 itime 170295 + itsplit 1 + acceleration/energy drift too large 3.75169335669262 + 25.1331017722210 split increased to 2 itime 170697 + itsplit 1 + acceleration/energy drift too large 6.98917148965941 + 15.8779864050723 split increased to 2 itime 170820 + itsplit 1 +Momenta zeroed out, time 34199.80 + acceleration/energy drift too large 13.2477832964367 + 74.9691149003028 split increased to 2 itime 171888 + itsplit 1 +Momenta zeroed out, time 34399.80 + acceleration/energy drift too large 6.15979574086464 + 17.2593210625167 split increased to 2 itime 172462 + itsplit 1 + acceleration/energy drift too large 4.99311593206873 + 15.7281323799815 split increased to 2 itime 172831 + itsplit 1 +Momenta zeroed out, time 34599.80 + acceleration/energy drift too large 4.45630557096082 + 10.4552596783468 split increased to 2 itime 173418 + itsplit 1 + acceleration/energy drift too large 3.49043119228322 + 17.6822520407059 split increased to 2 itime 173949 + itsplit 1 +Momenta zeroed out, time 34799.80 + acceleration/energy drift too large 2.57954149107727 + 14.0375672437570 split increased to 2 itime 174128 + itsplit 1 +Momenta zeroed out, time 34999.80 + acceleration/energy drift too large 5.57593173224336 + 19.9259295513308 split increased to 2 itime 175371 + itsplit 1 +Momenta zeroed out, time 35199.80 + acceleration/energy drift too large 6.38823001416182 + 10.0552364962401 split increased to 2 itime 176956 + itsplit 1 +Momenta zeroed out, time 35399.80 + acceleration/energy drift too large 14.9262674183285 + 64.6689495972415 split increased to 2 itime 177035 + itsplit 1 + acceleration/energy drift too large 3.35149583996883 + 15.3197371984732 split increased to 4 itime 177035 + itsplit 2 +Momenta zeroed out, time 35599.80 + acceleration/energy drift too large 4.13364394356457 + 10.4557294055004 split increased to 2 itime 178402 + itsplit 1 +Momenta zeroed out, time 35799.80 + acceleration/energy drift too large 4.84855054413377 + 18.4960834952514 split increased to 2 itime 179076 + itsplit 1 + acceleration/energy drift too large 4.66282666091951 + 14.4089766214300 split increased to 2 itime 179223 + itsplit 1 +Velocities reset to random values, time 35999.80 +Momenta zeroed out, time 35999.80 + acceleration/energy drift too large 2.35072399497722 + 10.5701046005745 split increased to 2 itime 180636 + itsplit 1 + acceleration/energy drift too large 8.45914092837460 + 30.7803934992473 split increased to 2 itime 180684 + itsplit 1 + acceleration/energy drift too large 4.39232557534460 + 11.6829688135563 split increased to 2 itime 180870 + itsplit 1 +Momenta zeroed out, time 36199.80 +Momenta zeroed out, time 36399.80 +Momenta zeroed out, time 36599.80 + acceleration/energy drift too large 2.62813906795544 + 13.5401778259992 split increased to 2 itime 183121 + itsplit 1 + acceleration/energy drift too large 7.66566532435760 + 25.9722597258777 split increased to 2 itime 183468 + itsplit 1 + acceleration/energy drift too large 3.44564988839299 + 20.8883511396610 split increased to 2 itime 183873 + itsplit 1 +Momenta zeroed out, time 36799.80 +Momenta zeroed out, time 36999.80 +Momenta zeroed out, time 37199.80 + acceleration/energy drift too large 13.2674931042119 + 99.5418568849294 split increased to 2 itime 186824 + itsplit 1 + acceleration/energy drift too large 3.52768156936913 + 18.8027703815242 split increased to 2 itime 186971 + itsplit 1 +Momenta zeroed out, time 37399.80 +Momenta zeroed out, time 37599.80 + acceleration/energy drift too large 4.41486492651918 + 12.3486803334762 split increased to 2 itime 188511 + itsplit 1 + acceleration/energy drift too large 4.68920935257802 + 12.8547637562399 split increased to 2 itime 188566 + itsplit 1 +Momenta zeroed out, time 37799.80 +Velocities reset to random values, time 37999.80 +Momenta zeroed out, time 37999.80 + acceleration/energy drift too large 3.95382482626379 + 14.1402289935157 split increased to 2 itime 190028 + itsplit 1 + acceleration/energy drift too large 6.01413009555621 + 13.4775244598632 split increased to 2 itime 190294 + itsplit 1 + acceleration/energy drift too large 5.83262574315085 + 19.6463538292876 split increased to 2 itime 190673 + itsplit 1 +Momenta zeroed out, time 38199.80 + acceleration/energy drift too large 3.61506957854698 + 15.7870464519082 split increased to 2 itime 191443 + itsplit 1 +Momenta zeroed out, time 38399.80 +Momenta zeroed out, time 38599.80 + acceleration/energy drift too large 2.03034707923322 + 13.6633638100911 split increased to 2 itime 193164 + itsplit 1 + acceleration/energy drift too large 3.87861889456298 + 10.4342133598012 split increased to 2 itime 193318 + itsplit 1 +Momenta zeroed out, time 38799.80 + acceleration/energy drift too large 4.45379317938813 + 10.4532381492163 split increased to 2 itime 194323 + itsplit 1 + acceleration/energy drift too large 3.40427644147894 + 18.7652679275688 split increased to 2 itime 194868 + itsplit 1 +Momenta zeroed out, time 38999.80 + acceleration/energy drift too large 4.15753472194659 + 10.7575408487431 split increased to 2 itime 195395 + itsplit 1 +Momenta zeroed out, time 39199.80 +Momenta zeroed out, time 39399.80 + acceleration/energy drift too large 7.35363940543405 + 18.9811053505915 split increased to 2 itime 197251 + itsplit 1 + acceleration/energy drift too large 3.22284105838326 + 14.0080425526043 split increased to 2 itime 197536 + itsplit 1 +Momenta zeroed out, time 39599.80 + acceleration/energy drift too large 4.52198397716031 + 12.9966713532729 split increased to 2 itime 198817 + itsplit 1 +Momenta zeroed out, time 39799.80 + acceleration/energy drift too large 3.09353475936449 + 11.7591892213186 split increased to 2 itime 199124 + itsplit 1 + acceleration/energy drift too large 5.21680421240051 + 12.8940913756902 split increased to 2 itime 199253 + itsplit 1 +Velocities reset to random values, time 39999.80 +Momenta zeroed out, time 39999.80 + acceleration/energy drift too large 5.77744927580992 + 14.8111612040507 split increased to 2 itime 200962 + itsplit 1 +Momenta zeroed out, time 40199.80 + acceleration/energy drift too large 4.54397718532493 + 12.5865388617526 split increased to 2 itime 201327 + itsplit 1 + acceleration/energy drift too large 5.73008517881994 + 14.7777983687120 split increased to 2 itime 201599 + itsplit 1 + acceleration/energy drift too large 3.87293759158580 + 13.7978581019716 split increased to 2 itime 201830 + itsplit 1 +Momenta zeroed out, time 40399.80 + acceleration/energy drift too large 2.82725309957049 + 21.0712917898987 split increased to 2 itime 202275 + itsplit 1 + acceleration/energy drift too large 5.42516034436341 + 12.7404538099233 split increased to 2 itime 202384 + itsplit 1 + acceleration/energy drift too large 3.87565858745178 + 10.2732002962831 split increased to 2 itime 202581 + itsplit 1 + acceleration/energy drift too large 4.41519650868491 + 15.1973663173834 split increased to 2 itime 202629 + itsplit 1 +Momenta zeroed out, time 40599.80 + acceleration/energy drift too large 6.78822790401476 + 16.5516281462355 split increased to 2 itime 203671 + itsplit 1 +Momenta zeroed out, time 40799.80 +Momenta zeroed out, time 40999.80 +Momenta zeroed out, time 41199.80 +Momenta zeroed out, time 41399.80 + acceleration/energy drift too large 6.98570015721984 + 45.4271872709777 split increased to 2 itime 207053 + itsplit 1 + acceleration/energy drift too large 4.60261625857329 + 18.8250836395090 split increased to 2 itime 207260 + itsplit 1 +Momenta zeroed out, time 41599.80 + acceleration/energy drift too large 7.06256284678851 + 14.6736409026752 split increased to 2 itime 208264 + itsplit 1 + acceleration/energy drift too large 10.2755367254028 + 49.0772683559892 split increased to 2 itime 208796 + itsplit 1 +Momenta zeroed out, time 41799.80 + acceleration/energy drift too large 2.11122943258902 + 11.4406245290294 split increased to 2 itime 209392 + itsplit 1 + acceleration/energy drift too large 4.70485465907920 + 14.6486105718456 split increased to 2 itime 209642 + itsplit 1 +Velocities reset to random values, time 41999.80 +Momenta zeroed out, time 41999.80 + acceleration/energy drift too large 4.94161088115044 + 25.7361670772527 split increased to 2 itime 210630 + itsplit 1 +Momenta zeroed out, time 42199.80 + acceleration/energy drift too large 3.81836427729904 + 11.0677142504872 split increased to 2 itime 211126 + itsplit 1 + acceleration/energy drift too large 3.02841930378370 + 12.4572235074635 split increased to 2 itime 211150 + itsplit 1 +Momenta zeroed out, time 42399.80 + acceleration/energy drift too large 1.62535874807102 + 12.4800046490957 split increased to 2 itime 212095 + itsplit 1 + acceleration/energy drift too large 4.00716774118851 + 11.5617028838987 split increased to 2 itime 212144 + itsplit 1 + acceleration/energy drift too large 3.71389412924182 + 16.0630051413865 split increased to 2 itime 212263 + itsplit 1 + acceleration/energy drift too large 5.82753304103136 + 12.6700439168110 split increased to 2 itime 212818 + itsplit 1 +Momenta zeroed out, time 42599.80 +Momenta zeroed out, time 42799.80 + acceleration/energy drift too large 11.4635645183481 + 54.9980944764444 split increased to 2 itime 214562 + itsplit 1 +Momenta zeroed out, time 42999.80 + acceleration/energy drift too large 12.6123615438448 + 73.7449666603699 split increased to 2 itime 215484 + itsplit 1 + acceleration/energy drift too large 2.80481654884128 + 18.9518250989327 split increased to 4 itime 215484 + itsplit 2 +Momenta zeroed out, time 43199.80 + acceleration/energy drift too large 5.60564465781678 + 17.9312202233087 split increased to 2 itime 216323 + itsplit 1 +Momenta zeroed out, time 43399.80 +Momenta zeroed out, time 43599.80 + acceleration/energy drift too large 3.52816648142347 + 14.4187020998276 split increased to 2 itime 218499 + itsplit 1 + acceleration/energy drift too large 2.67775133696028 + 12.8220561468611 split increased to 2 itime 218538 + itsplit 1 +Momenta zeroed out, time 43799.80 +Velocities reset to random values, time 43999.80 +Momenta zeroed out, time 43999.80 + acceleration/energy drift too large 2.12260302750541 + 10.7548427447635 split increased to 2 itime 220457 + itsplit 1 + acceleration/energy drift too large 4.28963650971884 + 17.6339201830731 split increased to 2 itime 220524 + itsplit 1 +Momenta zeroed out, time 44199.80 + acceleration/energy drift too large 8.33726218377830 + 24.5769490910593 split increased to 2 itime 221595 + itsplit 1 + acceleration/energy drift too large 4.38033665430760 + 11.4773277598411 split increased to 2 itime 221620 + itsplit 1 + acceleration/energy drift too large 5.51125963841461 + 34.1519297935428 split increased to 2 itime 221663 + itsplit 1 +Momenta zeroed out, time 44399.80 + acceleration/energy drift too large 2.33477527497652 + 10.0855090783236 split increased to 2 itime 222518 + itsplit 1 +Momenta zeroed out, time 44599.80 + acceleration/energy drift too large 5.63976384115883 + 25.1747060527838 split increased to 2 itime 223376 + itsplit 1 + acceleration/energy drift too large 5.49251828184876 + 28.7030658437385 split increased to 2 itime 223567 + itsplit 1 + acceleration/energy drift too large 4.59250598807639 + 15.3286169581714 split increased to 2 itime 223568 + itsplit 1 +Momenta zeroed out, time 44799.80 + acceleration/energy drift too large 5.26743435022476 + 24.0182317753667 split increased to 2 itime 224773 + itsplit 1 + acceleration/energy drift too large 6.18815222628444 + 34.6044423109445 split increased to 2 itime 224811 + itsplit 1 +Momenta zeroed out, time 44999.80 + acceleration/energy drift too large 8.92433363420398 + 22.6417441441444 split increased to 2 itime 225006 + itsplit 1 + acceleration/energy drift too large 3.30807071162330 + 10.8103511030623 split increased to 2 itime 225020 + itsplit 1 + acceleration/energy drift too large 4.65861224866782 + 26.1933098218783 split increased to 2 itime 225040 + itsplit 1 + acceleration/energy drift too large 4.42422184932988 + 12.3947278182189 split increased to 2 itime 225046 + itsplit 1 + acceleration/energy drift too large 4.08074560178180 + 12.1179452854629 split increased to 2 itime 225048 + itsplit 1 +Momenta zeroed out, time 45199.80 + acceleration/energy drift too large 4.35063054334019 + 21.2647376706443 split increased to 2 itime 226149 + itsplit 1 +Momenta zeroed out, time 45399.80 +Momenta zeroed out, time 45599.80 + acceleration/energy drift too large 5.55710112587354 + 30.2314450184845 split increased to 2 itime 228443 + itsplit 1 + acceleration/energy drift too large 2.83798143605143 + 17.3337607305101 split increased to 2 itime 228607 + itsplit 1 +Momenta zeroed out, time 45799.80 + acceleration/energy drift too large 7.08605567189080 + 24.4921119766126 split increased to 2 itime 229005 + itsplit 1 + acceleration/energy drift too large 12.2591912976898 + 59.0939205576400 split increased to 2 itime 229229 + itsplit 1 + acceleration/energy drift too large 3.42205078645382 + 20.3738712621565 split increased to 4 itime 229229 + itsplit 1 + acceleration/energy drift too large 4.86201360969163 + 24.3662126125736 split increased to 2 itime 229435 + itsplit 1 + acceleration/energy drift too large 6.99829530845069 + 22.9456615813299 split increased to 2 itime 229688 + itsplit 1 +Velocities reset to random values, time 45999.80 +Momenta zeroed out, time 45999.80 + acceleration/energy drift too large 10.6606858151793 + 46.9057357358586 split increased to 2 itime 230107 + itsplit 1 + acceleration/energy drift too large 6.02044223157317 + 14.9280134315690 split increased to 2 itime 230490 + itsplit 1 + acceleration/energy drift too large 3.32179682582433 + 19.7416174936569 split increased to 2 itime 230613 + itsplit 1 + acceleration/energy drift too large 6.07002746806527 + 15.2805738693541 split increased to 2 itime 230638 + itsplit 1 + acceleration/energy drift too large 4.17265434533363 + 10.4855785108106 split increased to 2 itime 230845 + itsplit 1 +Momenta zeroed out, time 46199.80 + acceleration/energy drift too large 5.70208618619261 + 13.5040973222639 split increased to 2 itime 231456 + itsplit 1 + acceleration/energy drift too large 2.66801821763195 + 16.7396468675657 split increased to 2 itime 231694 + itsplit 1 + acceleration/energy drift too large 7.42921989606812 + 75.5639208724450 split increased to 2 itime 231929 + itsplit 1 + acceleration/energy drift too large 1.85832445518598 + 18.9301405698044 split increased to 4 itime 231929 + itsplit 2 +Momenta zeroed out, time 46399.80 + acceleration/energy drift too large 3.07900797185544 + 20.4805482625694 split increased to 2 itime 232292 + itsplit 1 + acceleration/energy drift too large 5.25955141675287 + 31.2004702129686 split increased to 2 itime 232357 + itsplit 1 + acceleration/energy drift too large 5.90464219292051 + 41.0201805910570 split increased to 2 itime 232662 + itsplit 1 + acceleration/energy drift too large 4.71138675804391 + 14.2369487674707 split increased to 2 itime 232873 + itsplit 1 +Momenta zeroed out, time 46599.80 + acceleration/energy drift too large 3.31993286453623 + 10.5504023756021 split increased to 2 itime 233101 + itsplit 1 + acceleration/energy drift too large 5.06887489426157 + 26.2814260161145 split increased to 2 itime 233312 + itsplit 1 + acceleration/energy drift too large 5.46862832745038 + 20.9997848773599 split increased to 2 itime 233341 + itsplit 1 + acceleration/energy drift too large 1.84159611055002 + 16.1931422204995 split increased to 2 itime 233342 + itsplit 1 +Momenta zeroed out, time 46799.80 + acceleration/energy drift too large 10.4775490807628 + 45.4292034844031 split increased to 2 itime 234979 + itsplit 1 +Momenta zeroed out, time 46999.80 +Momenta zeroed out, time 47199.80 + acceleration/energy drift too large 3.42791032841399 + 12.2334443086812 split increased to 2 itime 236701 + itsplit 1 + acceleration/energy drift too large 3.73880055075822 + 11.0545875105909 split increased to 2 itime 236708 + itsplit 1 +Momenta zeroed out, time 47399.80 +Momenta zeroed out, time 47599.80 + acceleration/energy drift too large 1.64330454909506 + 10.9303306559562 split increased to 2 itime 238078 + itsplit 1 +Momenta zeroed out, time 47799.80 +Velocities reset to random values, time 47999.80 +Momenta zeroed out, time 47999.80 +Momenta zeroed out, time 48199.80 + acceleration/energy drift too large 10.4789531362239 + 55.0248145625804 split increased to 2 itime 241014 + itsplit 1 + acceleration/energy drift too large 5.66912023489133 + 16.1570547076177 split increased to 2 itime 241335 + itsplit 1 + acceleration/energy drift too large 15.8677441438605 + 109.977524998429 split increased to 2 itime 241624 + itsplit 1 + acceleration/energy drift too large 2.40215708553689 + 10.0281602991521 split increased to 4 itime 241624 + itsplit 1 +Momenta zeroed out, time 48399.80 + acceleration/energy drift too large 3.82211455542835 + 11.3831791905937 split increased to 2 itime 242204 + itsplit 1 +Momenta zeroed out, time 48599.80 + acceleration/energy drift too large 2.21359538017811 + 11.4405367949377 split increased to 2 itime 243105 + itsplit 1 +Momenta zeroed out, time 48799.80 + acceleration/energy drift too large 5.92732748684728 + 31.8990555520757 split increased to 2 itime 244170 + itsplit 1 + acceleration/energy drift too large 4.10026812852775 + 13.3131653065026 split increased to 2 itime 244298 + itsplit 1 +Momenta zeroed out, time 48999.80 + acceleration/energy drift too large 3.27789557629669 + 15.0168445284889 split increased to 2 itime 245083 + itsplit 1 + acceleration/energy drift too large 11.3782788649129 + 57.3406486644491 split increased to 2 itime 245173 + itsplit 1 +Momenta zeroed out, time 49199.80 +Momenta zeroed out, time 49399.80 + acceleration/energy drift too large 2.35737720958305 + 13.2418542532671 split increased to 2 itime 247504 + itsplit 1 +Momenta zeroed out, time 49599.80 + acceleration/energy drift too large 3.86111619859431 + 10.6741593039338 split increased to 2 itime 248403 + itsplit 1 + acceleration/energy drift too large 3.40586377803032 + 23.0601520495201 split increased to 2 itime 248781 + itsplit 1 +Momenta zeroed out, time 49799.80 + acceleration/energy drift too large 7.44630066031478 + 22.4000594920229 split increased to 2 itime 249243 + itsplit 1 +Velocities reset to random values, time 49999.80 +Momenta zeroed out, time 49999.80 +Momenta zeroed out, time 50199.80 + acceleration/energy drift too large 5.71338969836197 + 14.2814985374441 split increased to 2 itime 251603 + itsplit 1 + acceleration/energy drift too large 5.96440731398362 + 24.2851805333077 split increased to 2 itime 251883 + itsplit 1 +Momenta zeroed out, time 50399.80 + acceleration/energy drift too large 6.02372178037054 + 15.2160568308476 split increased to 2 itime 252335 + itsplit 1 + acceleration/energy drift too large 4.80528528516733 + 13.6973026005084 split increased to 2 itime 252568 + itsplit 1 + acceleration/energy drift too large 5.93478620545848 + 18.1761148879436 split increased to 2 itime 252633 + itsplit 1 + acceleration/energy drift too large 6.90021822282916 + 13.3580733051297 split increased to 2 itime 252878 + itsplit 1 + acceleration/energy drift too large 3.91428120363599 + 11.8243390851782 split increased to 2 itime 252918 + itsplit 1 +Momenta zeroed out, time 50599.80 + acceleration/energy drift too large 3.61146785192376 + 16.8281376278468 split increased to 2 itime 253062 + itsplit 1 + acceleration/energy drift too large 7.05753120906062 + 23.0960000050655 split increased to 2 itime 253684 + itsplit 1 +Momenta zeroed out, time 50799.80 + acceleration/energy drift too large 3.00753956264425 + 14.2005192383849 split increased to 2 itime 254336 + itsplit 1 + acceleration/energy drift too large 12.6104153179559 + 64.7212141024388 split increased to 2 itime 254512 + itsplit 1 +Momenta zeroed out, time 50999.80 + acceleration/energy drift too large 5.96687539525915 + 11.0380824144042 split increased to 2 itime 255057 + itsplit 1 + acceleration/energy drift too large 8.32505111949792 + 32.8590593364202 split increased to 2 itime 255445 + itsplit 1 + acceleration/energy drift too large 2.45268737887825 + 11.1439320102082 split increased to 2 itime 255446 + itsplit 1 + acceleration/energy drift too large 1.88791124317352 + 10.0733536364507 split increased to 2 itime 255941 + itsplit 1 +Momenta zeroed out, time 51199.80 + acceleration/energy drift too large 8.11154131658149 + 22.4195237844822 split increased to 2 itime 256330 + itsplit 1 + acceleration/energy drift too large 3.63969929632784 + 15.1245460627641 split increased to 2 itime 256993 + itsplit 1 +Momenta zeroed out, time 51399.80 + acceleration/energy drift too large 3.13044935194598 + 18.1061249016026 split increased to 2 itime 257236 + itsplit 1 + acceleration/energy drift too large 4.35347574320654 + 10.9303370135698 split increased to 2 itime 257901 + itsplit 1 +Momenta zeroed out, time 51599.80 + acceleration/energy drift too large 6.42266505437136 + 35.9181757947396 split increased to 2 itime 258391 + itsplit 1 +Momenta zeroed out, time 51799.80 + acceleration/energy drift too large 5.70291721674367 + 23.3098308976155 split increased to 2 itime 259022 + itsplit 1 + acceleration/energy drift too large 6.27323303533732 + 17.1209563536302 split increased to 2 itime 259280 + itsplit 1 + acceleration/energy drift too large 4.93842247346456 + 15.4716967179453 split increased to 2 itime 259667 + itsplit 1 +Velocities reset to random values, time 51999.80 +Momenta zeroed out, time 51999.80 +Momenta zeroed out, time 52199.80 + acceleration/energy drift too large 5.44099327429269 + 26.1418360995385 split increased to 2 itime 261102 + itsplit 1 +Momenta zeroed out, time 52399.80 +Momenta zeroed out, time 52599.80 + acceleration/energy drift too large 6.44301236722537 + 37.9448123964407 split increased to 2 itime 263010 + itsplit 1 + acceleration/energy drift too large 10.2380876193696 + 136.870010001360 split increased to 2 itime 263477 + itsplit 1 + acceleration/energy drift too large 1.78924172527937 + 17.2295860734945 split increased to 4 itime 263477 + itsplit 1 +Momenta zeroed out, time 52799.80 + acceleration/energy drift too large 3.69710947859133 + 18.0383277910899 split increased to 2 itime 264638 + itsplit 1 + acceleration/energy drift too large 2.86429157927503 + 11.0557817977288 split increased to 2 itime 264811 + itsplit 1 +Momenta zeroed out, time 52999.80 + acceleration/energy drift too large 6.07160913547906 + 22.0608495329428 split increased to 2 itime 265944 + itsplit 1 +Momenta zeroed out, time 53199.80 + acceleration/energy drift too large 4.31014695414316 + 10.1565335423596 split increased to 2 itime 266183 + itsplit 1 +Momenta zeroed out, time 53399.80 + acceleration/energy drift too large 7.54064369699693 + 20.5334283098092 split increased to 2 itime 267098 + itsplit 1 +Momenta zeroed out, time 53599.80 + acceleration/energy drift too large 3.36151304660215 + 11.2640045439451 split increased to 2 itime 268696 + itsplit 1 +Momenta zeroed out, time 53799.80 + acceleration/energy drift too large 3.53176912935525 + 23.4693586603492 split increased to 2 itime 269007 + itsplit 1 + acceleration/energy drift too large 7.98845167645600 + 30.8003694191787 split increased to 2 itime 269100 + itsplit 1 + acceleration/energy drift too large 6.60831118263704 + 12.4164804739888 split increased to 2 itime 269318 + itsplit 1 +Velocities reset to random values, time 53999.80 +Momenta zeroed out, time 53999.80 + acceleration/energy drift too large 4.48330446571384 + 12.7075051924651 split increased to 2 itime 270001 + itsplit 1 + acceleration/energy drift too large 4.81033012791389 + 12.4432388360147 split increased to 2 itime 270310 + itsplit 1 + acceleration/energy drift too large 4.34383498170938 + 11.8063364544069 split increased to 2 itime 270724 + itsplit 1 +Momenta zeroed out, time 54199.80 + acceleration/energy drift too large 6.67534666362255 + 11.4148234473991 split increased to 2 itime 271009 + itsplit 1 +Momenta zeroed out, time 54399.80 + acceleration/energy drift too large 3.11976088323625 + 12.9952573408573 split increased to 2 itime 272408 + itsplit 1 + acceleration/energy drift too large 8.32790992894452 + 33.8481266627498 split increased to 2 itime 272653 + itsplit 1 + acceleration/energy drift too large 4.10227902936652 + 11.7793461555300 split increased to 2 itime 272748 + itsplit 1 + acceleration/energy drift too large 4.12699670617168 + 13.7428864091224 split increased to 2 itime 272749 + itsplit 1 + acceleration/energy drift too large 4.89195843169002 + 19.4326995642513 split increased to 2 itime 272901 + itsplit 1 +Momenta zeroed out, time 54599.80 +Momenta zeroed out, time 54799.80 + acceleration/energy drift too large 3.09492064970944 + 16.6502664033997 split increased to 2 itime 274662 + itsplit 1 +Momenta zeroed out, time 54999.80 + acceleration/energy drift too large 4.33553662550381 + 15.9800402741215 split increased to 2 itime 275025 + itsplit 1 + acceleration/energy drift too large 5.99924239950305 + 22.8243125397207 split increased to 2 itime 275357 + itsplit 1 + acceleration/energy drift too large 4.45673595140605 + 15.8313278744251 split increased to 2 itime 275925 + itsplit 1 +Momenta zeroed out, time 55199.80 + acceleration/energy drift too large 6.21204051417979 + 10.5123130445822 split increased to 2 itime 276104 + itsplit 1 + acceleration/energy drift too large 7.96027758498179 + 30.0228163243172 split increased to 2 itime 276303 + itsplit 1 + acceleration/energy drift too large 4.44310530960809 + 11.9094756124272 split increased to 2 itime 276561 + itsplit 1 +Momenta zeroed out, time 55399.80 + acceleration/energy drift too large 4.57971082034885 + 10.8723290077706 split increased to 2 itime 277029 + itsplit 1 + acceleration/energy drift too large 4.96493304609929 + 13.8187085912096 split increased to 2 itime 277802 + itsplit 1 +Momenta zeroed out, time 55599.80 + acceleration/energy drift too large 13.1670438842333 + 93.2661531758239 split increased to 2 itime 278340 + itsplit 1 + acceleration/energy drift too large 3.24858331813948 + 11.0095447950707 split increased to 2 itime 278609 + itsplit 1 +Momenta zeroed out, time 55799.80 +Velocities reset to random values, time 55999.80 +Momenta zeroed out, time 55999.80 +Momenta zeroed out, time 56199.80 + acceleration/energy drift too large 3.80837570051548 + 10.9245886062479 split increased to 2 itime 281169 + itsplit 1 + acceleration/energy drift too large 6.26712592328297 + 37.3547973039321 split increased to 2 itime 281435 + itsplit 1 + acceleration/energy drift too large 6.00474759689568 + 48.7668990097999 split increased to 2 itime 281587 + itsplit 1 +Momenta zeroed out, time 56399.80 +Momenta zeroed out, time 56599.80 + acceleration/energy drift too large 4.76923822283111 + 18.5187906068444 split increased to 2 itime 283343 + itsplit 1 + acceleration/energy drift too large 4.74134863339242 + 10.5442589383231 split increased to 2 itime 283962 + itsplit 1 +Momenta zeroed out, time 56799.80 + acceleration/energy drift too large 1.11710298583409 + 14.7671746055043 split increased to 2 itime 284622 + itsplit 1 +Momenta zeroed out, time 56999.80 + acceleration/energy drift too large 6.09847868959111 + 25.1537241940583 split increased to 2 itime 285150 + itsplit 1 + acceleration/energy drift too large 6.36451944105300 + 29.3609412472426 split increased to 2 itime 285217 + itsplit 1 + acceleration/energy drift too large 4.25375035389164 + 12.5295598528550 split increased to 2 itime 285964 + itsplit 1 +Momenta zeroed out, time 57199.80 + acceleration/energy drift too large 3.17293244778207 + 11.1265956350733 split increased to 2 itime 286997 + itsplit 1 +Momenta zeroed out, time 57399.80 +Momenta zeroed out, time 57599.80 + acceleration/energy drift too large 8.56606750347405 + 33.6274239831895 split increased to 2 itime 288150 + itsplit 1 + acceleration/energy drift too large 4.35460862678442 + 16.5880697137996 split increased to 2 itime 288550 + itsplit 1 +Momenta zeroed out, time 57799.80 + acceleration/energy drift too large 5.63113147798956 + 21.7889979382044 split increased to 2 itime 289272 + itsplit 1 + acceleration/energy drift too large 6.37786105069681 + 12.0423921880096 split increased to 2 itime 289318 + itsplit 1 + acceleration/energy drift too large 6.92764691724541 + 21.5820212365462 split increased to 2 itime 289859 + itsplit 1 +Velocities reset to random values, time 57999.80 +Momenta zeroed out, time 57999.80 + acceleration/energy drift too large 7.16702139276892 + 23.7053494611427 split increased to 2 itime 290517 + itsplit 1 + acceleration/energy drift too large 0.141647459258889 + 12.0079457087043 split increased to 2 itime 290518 + itsplit 1 + acceleration/energy drift too large 3.57575484238463 + 15.6762276476869 split increased to 2 itime 290604 + itsplit 1 +Momenta zeroed out, time 58199.80 +Momenta zeroed out, time 58399.80 + acceleration/energy drift too large 5.60444531108707 + 14.4776678473910 split increased to 2 itime 292842 + itsplit 1 + acceleration/energy drift too large 1.84521127265001 + 13.0826301584896 split increased to 2 itime 292999 + itsplit 1 +Momenta zeroed out, time 58599.80 + acceleration/energy drift too large 6.07877785538021 + 19.0818275316017 split increased to 2 itime 293770 + itsplit 1 +Momenta zeroed out, time 58799.80 +Momenta zeroed out, time 58999.80 +Momenta zeroed out, time 59199.80 + acceleration/energy drift too large 4.34133266060039 + 14.7108851275525 split increased to 2 itime 296975 + itsplit 1 +Momenta zeroed out, time 59399.80 + acceleration/energy drift too large 11.7413149884183 + 93.4901876344450 split increased to 2 itime 297040 + itsplit 1 +Momenta zeroed out, time 59599.80 + acceleration/energy drift too large 4.51513865254338 + 11.7101178269664 split increased to 2 itime 298307 + itsplit 1 +Momenta zeroed out, time 59799.80 +Velocities reset to random values, time 59999.80 +Momenta zeroed out, time 59999.80 + acceleration/energy drift too large 3.87772773606872 + 12.1715097302978 split increased to 2 itime 300217 + itsplit 1 +Momenta zeroed out, time 60199.80 +Momenta zeroed out, time 60399.80 + acceleration/energy drift too large 3.07226631206407 + 10.6130889531721 split increased to 2 itime 302839 + itsplit 1 + acceleration/energy drift too large 5.62513422866424 + 14.8112727925355 split increased to 2 itime 302974 + itsplit 1 +Momenta zeroed out, time 60599.80 + acceleration/energy drift too large 6.26672533301811 + 26.4839550838542 split increased to 2 itime 303466 + itsplit 1 +Momenta zeroed out, time 60799.80 +Momenta zeroed out, time 60999.80 +Momenta zeroed out, time 61199.80 + acceleration/energy drift too large 8.22979206265666 + 31.8998302966497 split increased to 2 itime 306488 + itsplit 1 + acceleration/energy drift too large 4.35918391897187 + 21.4367759511287 split increased to 2 itime 306583 + itsplit 1 +Momenta zeroed out, time 61399.80 + acceleration/energy drift too large 4.22352142002545 + 10.8642403141144 split increased to 2 itime 307320 + itsplit 1 +Momenta zeroed out, time 61599.80 + acceleration/energy drift too large 3.58734741669368 + 15.9241564520711 split increased to 2 itime 308649 + itsplit 1 + acceleration/energy drift too large 6.26772929595009 + 26.8453932035393 split increased to 2 itime 308831 + itsplit 1 +Momenta zeroed out, time 61799.80 +Velocities reset to random values, time 61999.80 +Momenta zeroed out, time 61999.80 + acceleration/energy drift too large 5.00788581853804 + 24.5886760709928 split increased to 2 itime 310122 + itsplit 1 + acceleration/energy drift too large 5.22242785129405 + 13.9751121907431 split increased to 2 itime 310997 + itsplit 1 +Momenta zeroed out, time 62199.80 +Momenta zeroed out, time 62399.80 + acceleration/energy drift too large 5.56515976111495 + 32.6569971724545 split increased to 2 itime 312966 + itsplit 1 +Momenta zeroed out, time 62599.80 + acceleration/energy drift too large 2.77816990937764 + 10.7779724312203 split increased to 2 itime 313937 + itsplit 1 +Momenta zeroed out, time 62799.80 + acceleration/energy drift too large 5.51880945795673 + 20.1492324580416 split increased to 2 itime 314333 + itsplit 1 + acceleration/energy drift too large 5.73183101129082 + 39.4335131910789 split increased to 2 itime 314475 + itsplit 1 +Momenta zeroed out, time 62999.80 +Momenta zeroed out, time 63199.80 + acceleration/energy drift too large 5.82175049318171 + 15.0278368871625 split increased to 2 itime 316342 + itsplit 1 +Momenta zeroed out, time 63399.80 + acceleration/energy drift too large 4.94555608802537 + 14.7464115370486 split increased to 2 itime 317444 + itsplit 1 +Momenta zeroed out, time 63599.80 + acceleration/energy drift too large 4.82229615550183 + 26.7120019110374 split increased to 2 itime 318249 + itsplit 1 + acceleration/energy drift too large 8.82290487364711 + 11.9549195378272 split increased to 2 itime 318376 + itsplit 1 +Momenta zeroed out, time 63799.80 +Velocities reset to random values, time 63999.80 +Momenta zeroed out, time 63999.80 + acceleration/energy drift too large 4.33745441623720 + 16.2122922972832 split increased to 2 itime 320124 + itsplit 1 + acceleration/energy drift too large 2.47269171338341 + 10.4108590536923 split increased to 2 itime 320778 + itsplit 1 +Momenta zeroed out, time 64199.80 +Momenta zeroed out, time 64399.80 + acceleration/energy drift too large 7.20660742036404 + 22.3539495464028 split increased to 2 itime 322186 + itsplit 1 + acceleration/energy drift too large 2.10588209365756 + 10.1572959250306 split increased to 2 itime 322211 + itsplit 1 + acceleration/energy drift too large 5.40001160292663 + 13.6728078252757 split increased to 2 itime 322874 + itsplit 1 + acceleration/energy drift too large 3.96282203608718 + 10.9260555804764 split increased to 2 itime 322914 + itsplit 1 +Momenta zeroed out, time 64599.80 +Momenta zeroed out, time 64799.80 + acceleration/energy drift too large 5.52501430691019 + 21.4110240766078 split increased to 2 itime 324200 + itsplit 1 +Momenta zeroed out, time 64999.80 +Momenta zeroed out, time 65199.80 + acceleration/energy drift too large 8.23175150718607 + 33.8412588689250 split increased to 2 itime 326135 + itsplit 1 + acceleration/energy drift too large 9.54244632783005 + 45.9313914344257 split increased to 2 itime 326221 + itsplit 1 +Momenta zeroed out, time 65399.80 + acceleration/energy drift too large 9.87182112525291 + 44.2541679502775 split increased to 2 itime 327339 + itsplit 1 + acceleration/energy drift too large 4.74435021170344 + 22.0463321958129 split increased to 2 itime 327432 + itsplit 1 + acceleration/energy drift too large 5.67997906501674 + 27.6055192631731 split increased to 2 itime 327660 + itsplit 1 +Momenta zeroed out, time 65599.80 +Momenta zeroed out, time 65799.80 + acceleration/energy drift too large 5.52183671034394 + 11.1394332254895 split increased to 2 itime 329384 + itsplit 1 +Velocities reset to random values, time 65999.80 +Momenta zeroed out, time 65999.80 + acceleration/energy drift too large 5.70286611905924 + 12.3454373836958 split increased to 2 itime 330073 + itsplit 1 + acceleration/energy drift too large 2.67674308724035 + 12.6475397770038 split increased to 2 itime 330892 + itsplit 1 +Momenta zeroed out, time 66199.80 + acceleration/energy drift too large 10.9573631931542 + 61.4547716729960 split increased to 2 itime 331994 + itsplit 1 +Momenta zeroed out, time 66399.80 + acceleration/energy drift too large 4.19980776055887 + 18.3227282037588 split increased to 2 itime 332645 + itsplit 1 + acceleration/energy drift too large 8.98285137131648 + 34.9285207851286 split increased to 2 itime 332764 + itsplit 1 + acceleration/energy drift too large 9.21853938692601 + 41.3575569404111 split increased to 2 itime 332879 + itsplit 1 +Momenta zeroed out, time 66599.80 + acceleration/energy drift too large 4.11384821406946 + 11.9778497215673 split increased to 2 itime 333004 + itsplit 1 + acceleration/energy drift too large 4.23015282640733 + 13.2661408940036 split increased to 2 itime 333232 + itsplit 1 + acceleration/energy drift too large 5.33106450622870 + 13.5505352818708 split increased to 2 itime 333393 + itsplit 1 + acceleration/energy drift too large 2.50793073798646 + 14.7584089495969 split increased to 2 itime 333436 + itsplit 1 + acceleration/energy drift too large 2.14108410178098 + 13.1492404645739 split increased to 2 itime 333788 + itsplit 1 +Momenta zeroed out, time 66799.80 + acceleration/energy drift too large 4.96357039865519 + 21.6179983761437 split increased to 2 itime 334548 + itsplit 1 +Momenta zeroed out, time 66999.80 + acceleration/energy drift too large 6.00269485001475 + 16.9990974105517 split increased to 2 itime 335257 + itsplit 1 + acceleration/energy drift too large 4.14251388925848 + 21.1546389925541 split increased to 2 itime 335889 + itsplit 1 +Momenta zeroed out, time 67199.80 + acceleration/energy drift too large 2.28299362565981 + 11.4930840685285 split increased to 2 itime 336170 + itsplit 1 +Momenta zeroed out, time 67399.80 + acceleration/energy drift too large 3.71511461343466 + 12.0925875364780 split increased to 2 itime 337076 + itsplit 1 + acceleration/energy drift too large 5.83011316001194 + 17.4614113108040 split increased to 2 itime 337497 + itsplit 1 + acceleration/energy drift too large 4.22463071156526 + 18.1764981777441 split increased to 2 itime 337599 + itsplit 1 + acceleration/energy drift too large 9.53954307096393 + 16.6158580682914 split increased to 2 itime 337730 + itsplit 1 + acceleration/energy drift too large 6.19905270440147 + 24.1645156560803 split increased to 2 itime 337991 + itsplit 1 +Momenta zeroed out, time 67599.80 + acceleration/energy drift too large 5.51454099684556 + 28.7561824874846 split increased to 2 itime 338619 + itsplit 1 +Momenta zeroed out, time 67799.80 +Velocities reset to random values, time 67999.80 +Momenta zeroed out, time 67999.80 + acceleration/energy drift too large 7.17925570004819 + 26.9402260799020 split increased to 2 itime 340406 + itsplit 1 + acceleration/energy drift too large 2.18423784828527 + 10.0538084880591 split increased to 4 itime 340406 + itsplit 1 + acceleration/energy drift too large 8.09899060689932 + 21.3451929130691 split increased to 2 itime 340477 + itsplit 1 +Momenta zeroed out, time 68199.80 +Momenta zeroed out, time 68399.80 + acceleration/energy drift too large 5.67236040014153 + 14.5183476974687 split increased to 2 itime 342181 + itsplit 1 +Momenta zeroed out, time 68599.80 + acceleration/energy drift too large 5.47978770251320 + 26.7626051179639 split increased to 2 itime 343218 + itsplit 1 + acceleration/energy drift too large 4.88137863044962 + 32.9598087955347 split increased to 2 itime 343378 + itsplit 1 +Momenta zeroed out, time 68799.80 + acceleration/energy drift too large 2.44937992526895 + 28.6311734418778 split increased to 2 itime 344820 + itsplit 1 +Momenta zeroed out, time 68999.80 +Momenta zeroed out, time 69199.80 +Momenta zeroed out, time 69399.80 +Momenta zeroed out, time 69599.80 + acceleration/energy drift too large 5.65476046919067 + 34.8014531500117 split increased to 2 itime 348284 + itsplit 1 + acceleration/energy drift too large 4.87722760027157 + 15.4046550761224 split increased to 2 itime 348614 + itsplit 1 +Momenta zeroed out, time 69799.80 +Velocities reset to random values, time 69999.80 +Momenta zeroed out, time 69999.80 + acceleration/energy drift too large 5.70425876273822 + 20.4437818960203 split increased to 2 itime 350200 + itsplit 1 +Momenta zeroed out, time 70199.80 +Momenta zeroed out, time 70399.80 +Momenta zeroed out, time 70599.80 + acceleration/energy drift too large 4.97305233785349 + 15.5195365682788 split increased to 2 itime 353905 + itsplit 1 + acceleration/energy drift too large 6.28314781210993 + 12.5816959842855 split increased to 2 itime 353906 + itsplit 1 +Momenta zeroed out, time 70799.80 + acceleration/energy drift too large 4.85062054831236 + 16.5138464876842 split increased to 2 itime 354212 + itsplit 1 + acceleration/energy drift too large 4.77004775342498 + 13.7919535727004 split increased to 2 itime 354598 + itsplit 1 + acceleration/energy drift too large 7.22137987188105 + 21.7654085078264 split increased to 2 itime 354751 + itsplit 1 +Momenta zeroed out, time 70999.80 + acceleration/energy drift too large 4.91036521025633 + 15.1513833119503 split increased to 2 itime 355058 + itsplit 1 +Momenta zeroed out, time 71199.80 + acceleration/energy drift too large 7.56459926342418 + 33.7430507650884 split increased to 2 itime 356048 + itsplit 1 + acceleration/energy drift too large 0.000000000000000E+000 + 14.7838330326807 split increased to 2 itime 356049 + itsplit 1 + acceleration/energy drift too large 3.75067303387007 + 10.9683024999211 split increased to 2 itime 356111 + itsplit 1 + acceleration/energy drift too large 3.77184770246343 + 22.2104391109821 split increased to 2 itime 356899 + itsplit 1 + acceleration/energy drift too large 5.05602128754947 + 11.6471732836511 split increased to 2 itime 356976 + itsplit 1 +Momenta zeroed out, time 71399.80 + acceleration/energy drift too large 5.32282292836541 + 22.2830647727600 split increased to 2 itime 357072 + itsplit 1 + acceleration/energy drift too large 5.05640675220884 + 32.7317112320048 split increased to 2 itime 357107 + itsplit 1 + acceleration/energy drift too large 4.04342697509880 + 20.8717111738482 split increased to 2 itime 357350 + itsplit 1 +Momenta zeroed out, time 71599.80 +Momenta zeroed out, time 71799.80 + acceleration/energy drift too large 13.6520734456691 + 99.7240362507821 split increased to 2 itime 359186 + itsplit 1 +Velocities reset to random values, time 71999.80 +Momenta zeroed out, time 71999.80 + acceleration/energy drift too large 5.56985997038008 + 34.8057252453829 split increased to 2 itime 360643 + itsplit 1 + acceleration/energy drift too large 2.98476790930349 + 12.3811522320495 split increased to 2 itime 360644 + itsplit 1 + acceleration/energy drift too large 4.31490550280101 + 15.2302726146979 split increased to 2 itime 360753 + itsplit 1 +Momenta zeroed out, time 72199.80 + acceleration/energy drift too large 5.37183354773453 + 13.1365769693407 split increased to 2 itime 361049 + itsplit 1 +Momenta zeroed out, time 72399.80 + acceleration/energy drift too large 5.61626647285595 + 11.8269106253729 split increased to 2 itime 362094 + itsplit 1 + acceleration/energy drift too large 6.68809891538609 + 18.7212884331570 split increased to 2 itime 362099 + itsplit 1 +Momenta zeroed out, time 72599.80 + acceleration/energy drift too large 13.4745700726732 + 61.1596611801715 split increased to 2 itime 363103 + itsplit 1 +Momenta zeroed out, time 72799.80 + acceleration/energy drift too large 5.45616872696041 + 15.5456678805484 split increased to 2 itime 364530 + itsplit 1 +Momenta zeroed out, time 72999.80 + acceleration/energy drift too large 3.76302750450603 + 12.0533902355530 split increased to 2 itime 365146 + itsplit 1 + acceleration/energy drift too large 9.75789730124117 + 40.2064821038216 split increased to 2 itime 365950 + itsplit 1 +Momenta zeroed out, time 73199.80 + acceleration/energy drift too large 10.1242024204941 + 50.1556701158722 split increased to 2 itime 366761 + itsplit 1 +Momenta zeroed out, time 73399.80 +Momenta zeroed out, time 73599.80 +Momenta zeroed out, time 73799.80 +Velocities reset to random values, time 73999.80 +Momenta zeroed out, time 73999.80 + acceleration/energy drift too large 2.69392195459180 + 15.3314825480577 split increased to 2 itime 370143 + itsplit 1 +Momenta zeroed out, time 74199.80 +Momenta zeroed out, time 74399.80 +Momenta zeroed out, time 74599.80 + acceleration/energy drift too large 3.72800484768925 + 12.2905795843610 split increased to 2 itime 373360 + itsplit 1 +Momenta zeroed out, time 74799.80 + acceleration/energy drift too large 3.62547093999585 + 10.9493782763942 split increased to 2 itime 374362 + itsplit 1 +Momenta zeroed out, time 74999.80 + acceleration/energy drift too large 3.23342500880719 + 10.0540852656971 split increased to 2 itime 375716 + itsplit 1 + acceleration/energy drift too large 6.26892448802207 + 24.4880771825872 split increased to 2 itime 375813 + itsplit 1 + acceleration/energy drift too large 2.25548825263547 + 12.1950390926464 split increased to 2 itime 375993 + itsplit 1 +Momenta zeroed out, time 75199.80 + acceleration/energy drift too large 3.28265470863249 + 11.8215680349020 split increased to 2 itime 376140 + itsplit 1 + acceleration/energy drift too large 2.66677328649185 + 15.4017629357612 split increased to 2 itime 376317 + itsplit 1 + acceleration/energy drift too large 3.32507505799087 + 10.4853819907079 split increased to 2 itime 376997 + itsplit 1 +Momenta zeroed out, time 75399.80 + acceleration/energy drift too large 5.73121968528872 + 27.0339414628545 split increased to 2 itime 377193 + itsplit 1 + acceleration/energy drift too large 3.95377801654724 + 12.9111303656302 split increased to 2 itime 377291 + itsplit 1 + acceleration/energy drift too large 10.2953276368433 + 41.0819435914630 split increased to 2 itime 377495 + itsplit 1 +Momenta zeroed out, time 75599.80 + acceleration/energy drift too large 3.62380967823997 + 10.5052825176058 split increased to 2 itime 378750 + itsplit 1 +Momenta zeroed out, time 75799.80 + acceleration/energy drift too large 4.58195914320092 + 10.3005346491647 split increased to 2 itime 379997 + itsplit 1 +Velocities reset to random values, time 75999.80 +Momenta zeroed out, time 75999.80 + acceleration/energy drift too large 5.20885279274312 + 11.4435193923116 split increased to 2 itime 380763 + itsplit 1 +Momenta zeroed out, time 76199.80 + acceleration/energy drift too large 14.4812173134570 + 82.6464210954633 split increased to 2 itime 381743 + itsplit 1 + acceleration/energy drift too large 2.62989046487719 + 14.2588873740295 split increased to 4 itime 381743 + itsplit 1 +Momenta zeroed out, time 76399.80 + acceleration/energy drift too large 4.43690481344893 + 21.3464445884197 split increased to 2 itime 382661 + itsplit 1 + acceleration/energy drift too large 6.13016890068288 + 28.0185984043862 split increased to 2 itime 382892 + itsplit 1 +Momenta zeroed out, time 76599.80 +Momenta zeroed out, time 76799.80 + acceleration/energy drift too large 4.45960986457156 + 14.6356277995570 split increased to 2 itime 384755 + itsplit 1 +Momenta zeroed out, time 76999.80 + acceleration/energy drift too large 5.42870927254399 + 14.1455588535455 split increased to 2 itime 385275 + itsplit 1 +Momenta zeroed out, time 77199.80 + acceleration/energy drift too large 9.28257437980411 + 49.9628432700844 split increased to 2 itime 386945 + itsplit 1 +Momenta zeroed out, time 77399.80 + acceleration/energy drift too large 5.15653912884357 + 14.7576773344073 split increased to 2 itime 387017 + itsplit 1 + acceleration/energy drift too large 5.78745894953602 + 36.6412899688907 split increased to 2 itime 387788 + itsplit 1 +Momenta zeroed out, time 77599.80 +Momenta zeroed out, time 77799.80 + acceleration/energy drift too large 9.06640131109348 + 35.9294782318364 split increased to 2 itime 389905 + itsplit 1 +Velocities reset to random values, time 77999.80 +Momenta zeroed out, time 77999.80 + acceleration/energy drift too large 3.03563882292458 + 10.5875494282111 split increased to 2 itime 390027 + itsplit 1 + acceleration/energy drift too large 8.47261818253300 + 25.9688092926032 split increased to 2 itime 390509 + itsplit 1 +Momenta zeroed out, time 78199.80 +Momenta zeroed out, time 78399.80 + acceleration/energy drift too large 4.32107653816584 + 16.1667826636963 split increased to 2 itime 392264 + itsplit 1 + acceleration/energy drift too large 5.87927852935394 + 12.9553611681904 split increased to 2 itime 392788 + itsplit 1 +Momenta zeroed out, time 78599.80 + acceleration/energy drift too large 4.36183210781173 + 11.8847165745707 split increased to 2 itime 393548 + itsplit 1 +Momenta zeroed out, time 78799.80 + acceleration/energy drift too large 3.42855847724092 + 11.9086440666801 split increased to 2 itime 394412 + itsplit 1 +Momenta zeroed out, time 78999.80 + acceleration/energy drift too large 5.44977801932562 + 14.1124615300202 split increased to 2 itime 395147 + itsplit 1 + acceleration/energy drift too large 7.70830121700102 + 15.9125269643141 split increased to 2 itime 395259 + itsplit 1 + acceleration/energy drift too large 8.34758527939284 + 21.1380692522360 split increased to 2 itime 395634 + itsplit 1 + acceleration/energy drift too large 4.84218379573776 + 13.5203750627988 split increased to 2 itime 395977 + itsplit 1 +Momenta zeroed out, time 79199.80 + acceleration/energy drift too large 2.86658602811834 + 22.7735048402849 split increased to 2 itime 396481 + itsplit 1 +Momenta zeroed out, time 79399.80 + acceleration/energy drift too large 3.62780697498274 + 17.9184692082455 split increased to 2 itime 397617 + itsplit 1 +Momenta zeroed out, time 79599.80 + acceleration/energy drift too large 5.87754066696013 + 19.4102876066065 split increased to 2 itime 398334 + itsplit 1 + acceleration/energy drift too large 2.91259889263226 + 17.6580548701725 split increased to 2 itime 398450 + itsplit 1 + acceleration/energy drift too large 5.16434459845574 + 22.3830202070233 split increased to 2 itime 398586 + itsplit 1 +Momenta zeroed out, time 79799.80 + acceleration/energy drift too large 8.03659690920102 + 29.0981699949444 split increased to 2 itime 399623 + itsplit 1 + acceleration/energy drift too large 5.56684415664197 + 10.1067130343597 split increased to 2 itime 399813 + itsplit 1 + acceleration/energy drift too large 3.71861168107520 + 13.7294702031848 split increased to 2 itime 399936 + itsplit 1 +Velocities reset to random values, time 79999.80 +Momenta zeroed out, time 79999.80 + acceleration/energy drift too large 7.06106062316077 + 18.2306371093029 split increased to 2 itime 400095 + itsplit 1 + acceleration/energy drift too large 14.5306776070227 + 104.847086167287 split increased to 2 itime 400518 + itsplit 1 + acceleration/energy drift too large 3.29011057244878 + 16.6127106603581 split increased to 2 itime 400580 + itsplit 1 + acceleration/energy drift too large 1.62919839656614 + 12.7945860499547 split increased to 2 itime 400595 + itsplit 1 + acceleration/energy drift too large 2.94059239252906 + 10.0039109005849 split increased to 2 itime 400804 + itsplit 1 +Momenta zeroed out, time 80199.80 +Momenta zeroed out, time 80399.80 + acceleration/energy drift too large 7.99092592407840 + 27.5162988249985 split increased to 2 itime 402587 + itsplit 1 +Momenta zeroed out, time 80599.80 +Momenta zeroed out, time 80799.80 + acceleration/energy drift too large 10.3849496306822 + 56.4862963092583 split increased to 2 itime 404051 + itsplit 1 + acceleration/energy drift too large 4.29964243276781 + 28.9620262337858 split increased to 4 itime 404051 + itsplit 1 + acceleration/energy drift too large 5.30560459021890 + 14.8360688999716 split increased to 2 itime 404504 + itsplit 1 + acceleration/energy drift too large 4.69717044096893 + 12.8784027790528 split increased to 2 itime 404665 + itsplit 1 + acceleration/energy drift too large 3.92747861884019 + 11.4500592114353 split increased to 2 itime 404686 + itsplit 1 + acceleration/energy drift too large 12.6333515638709 + 67.6004023538499 split increased to 2 itime 404858 + itsplit 1 +Momenta zeroed out, time 80999.80 + acceleration/energy drift too large 6.01923516827482 + 27.0585413312846 split increased to 2 itime 405385 + itsplit 1 + acceleration/energy drift too large 5.22363934972302 + 16.9139704188788 split increased to 2 itime 405659 + itsplit 1 +Momenta zeroed out, time 81199.80 + acceleration/energy drift too large 7.53385551960457 + 17.1143379883414 split increased to 2 itime 406888 + itsplit 1 +Momenta zeroed out, time 81399.80 +Momenta zeroed out, time 81599.80 + acceleration/energy drift too large 7.64535191395734 + 28.6197811590646 split increased to 2 itime 408610 + itsplit 1 + acceleration/energy drift too large 2.42551468736546 + 13.8189909368855 split increased to 2 itime 408611 + itsplit 1 +Momenta zeroed out, time 81799.80 + acceleration/energy drift too large 4.71705024317139 + 19.7008716074017 split increased to 2 itime 409331 + itsplit 1 + acceleration/energy drift too large 10.7736425729122 + 49.6063164178893 split increased to 2 itime 409755 + itsplit 1 +Velocities reset to random values, time 81999.80 +Momenta zeroed out, time 81999.80 + acceleration/energy drift too large 6.18732368231247 + 13.0770264270851 split increased to 2 itime 410020 + itsplit 1 + acceleration/energy drift too large 11.9295647011502 + 60.3961168255826 split increased to 2 itime 410927 + itsplit 1 + acceleration/energy drift too large 1.94336322315142 + 13.5350739673514 split increased to 2 itime 410967 + itsplit 1 +Momenta zeroed out, time 82199.80 + acceleration/energy drift too large 2.47606649038538 + 15.2838967031739 split increased to 2 itime 411436 + itsplit 1 + acceleration/energy drift too large 6.55924554231874 + 20.0410996688831 split increased to 2 itime 411880 + itsplit 1 +Momenta zeroed out, time 82399.80 +Momenta zeroed out, time 82599.80 +Momenta zeroed out, time 82799.80 +Momenta zeroed out, time 82999.80 + acceleration/energy drift too large 6.77594699816973 + 21.7684518199394 split increased to 2 itime 415047 + itsplit 1 +Momenta zeroed out, time 83199.80 + acceleration/energy drift too large 9.38847098633897 + 33.6121426937704 split increased to 2 itime 416710 + itsplit 1 +Momenta zeroed out, time 83399.80 +Momenta zeroed out, time 83599.80 + acceleration/energy drift too large 6.00703416841466 + 12.5941215253038 split increased to 2 itime 418699 + itsplit 1 +Momenta zeroed out, time 83799.80 + acceleration/energy drift too large 8.33371520945900 + 46.1817408351217 split increased to 2 itime 419165 + itsplit 1 + acceleration/energy drift too large 8.78911387370892 + 33.2503226410582 split increased to 2 itime 419359 + itsplit 1 +Velocities reset to random values, time 83999.80 +Momenta zeroed out, time 83999.80 + acceleration/energy drift too large 3.82547145797209 + 11.6421994628940 split increased to 2 itime 420047 + itsplit 1 + acceleration/energy drift too large 5.01535675033320 + 11.1312862060694 split increased to 2 itime 420455 + itsplit 1 + acceleration/energy drift too large 5.32696762404008 + 16.8311823059773 split increased to 2 itime 420642 + itsplit 1 +Momenta zeroed out, time 84199.80 + acceleration/energy drift too large 3.07520309408933 + 12.6810302087769 split increased to 2 itime 421216 + itsplit 1 + acceleration/energy drift too large 6.83284128917897 + 15.6118529077026 split increased to 2 itime 421373 + itsplit 1 +Momenta zeroed out, time 84399.80 +Momenta zeroed out, time 84599.80 + acceleration/energy drift too large 4.59349259538212 + 13.0565907796913 split increased to 2 itime 423004 + itsplit 1 + acceleration/energy drift too large 14.6814741188991 + 126.971116519638 split increased to 2 itime 423181 + itsplit 1 + acceleration/energy drift too large 3.40571020444206 + 14.8000882667488 split increased to 4 itime 423181 + itsplit 1 + acceleration/energy drift too large 11.0280830327342 + 54.8048318424723 split increased to 2 itime 423248 + itsplit 1 + acceleration/energy drift too large 5.88449733172215 + 23.5512029629371 split increased to 2 itime 423301 + itsplit 1 + acceleration/energy drift too large 2.44136065107987 + 13.2573305997462 split increased to 2 itime 423330 + itsplit 1 +Momenta zeroed out, time 84799.80 + acceleration/energy drift too large 3.22015082799902 + 13.4755713435378 split increased to 2 itime 424174 + itsplit 1 + acceleration/energy drift too large 9.46683384752999 + 51.5723841531277 split increased to 2 itime 424404 + itsplit 1 + acceleration/energy drift too large 10.0069894909351 + 40.2032930603195 split increased to 2 itime 424689 + itsplit 1 + acceleration/energy drift too large 5.40403777664649 + 10.5748022455640 split increased to 2 itime 424788 + itsplit 1 +Momenta zeroed out, time 84999.80 + acceleration/energy drift too large 17.3234836097180 + 93.2340826217077 split increased to 2 itime 425204 + itsplit 1 +Momenta zeroed out, time 85199.80 + acceleration/energy drift too large 4.50958502821001 + 14.6635531053995 split increased to 2 itime 426419 + itsplit 1 +Momenta zeroed out, time 85399.80 + acceleration/energy drift too large 5.61240117967935 + 37.5357768486058 split increased to 2 itime 427011 + itsplit 1 + acceleration/energy drift too large 4.40725723225124 + 14.4201453077517 split increased to 2 itime 427982 + itsplit 1 +Momenta zeroed out, time 85599.80 +Momenta zeroed out, time 85799.80 +Velocities reset to random values, time 85999.80 +Momenta zeroed out, time 85999.80 +Momenta zeroed out, time 86199.80 +Momenta zeroed out, time 86399.80 + acceleration/energy drift too large 3.11139907650274 + 21.6530357955945 split increased to 2 itime 432214 + itsplit 1 +Momenta zeroed out, time 86599.80 + acceleration/energy drift too large 5.88433342147688 + 25.3031109355052 split increased to 2 itime 433499 + itsplit 1 + acceleration/energy drift too large 4.83914799465313 + 14.9419572908504 split increased to 2 itime 433580 + itsplit 1 + acceleration/energy drift too large 7.46435266132683 + 30.2433900652720 split increased to 2 itime 433718 + itsplit 1 + acceleration/energy drift too large 6.35258195876558 + 19.0175893889655 split increased to 2 itime 433898 + itsplit 1 +Momenta zeroed out, time 86799.80 +Momenta zeroed out, time 86999.80 +Momenta zeroed out, time 87199.80 + acceleration/energy drift too large 4.83701973279826 + 13.3691262037599 split increased to 2 itime 436808 + itsplit 1 + acceleration/energy drift too large 5.49912283511421 + 13.3268465310737 split increased to 2 itime 436822 + itsplit 1 +Momenta zeroed out, time 87399.80 + acceleration/energy drift too large 6.54503239854401 + 10.4000843829256 split increased to 2 itime 437211 + itsplit 1 + acceleration/energy drift too large 8.04726876850157 + 35.1262771038381 split increased to 2 itime 437570 + itsplit 1 +Momenta zeroed out, time 87599.80 +Momenta zeroed out, time 87799.80 + acceleration/energy drift too large 4.27887232826092 + 17.8553385392129 split increased to 2 itime 439221 + itsplit 1 + acceleration/energy drift too large 10.8676200993045 + 55.0306071189241 split increased to 2 itime 439236 + itsplit 1 + acceleration/energy drift too large 6.55879090910386 + 28.7658234431276 split increased to 2 itime 439429 + itsplit 1 +Velocities reset to random values, time 87999.80 +Momenta zeroed out, time 87999.80 + acceleration/energy drift too large 2.28629719896199 + 10.0974990634816 split increased to 2 itime 440381 + itsplit 1 + acceleration/energy drift too large 4.28874970383680 + 10.6104183354824 split increased to 2 itime 440434 + itsplit 1 + acceleration/energy drift too large 4.73290396647472 + 16.7411982214389 split increased to 2 itime 440447 + itsplit 1 + acceleration/energy drift too large 5.83695575478264 + 12.9720392049846 split increased to 2 itime 440533 + itsplit 1 +Momenta zeroed out, time 88199.80 + acceleration/energy drift too large 2.26196096527695 + 13.2250994686268 split increased to 2 itime 441369 + itsplit 1 +Momenta zeroed out, time 88399.80 + acceleration/energy drift too large 3.52870515293085 + 15.2564264604482 split increased to 2 itime 442424 + itsplit 1 +Momenta zeroed out, time 88599.80 + acceleration/energy drift too large 4.41531687810100 + 13.8296285645020 split increased to 2 itime 443643 + itsplit 1 +Momenta zeroed out, time 88799.80 + acceleration/energy drift too large 3.42177533256448 + 11.4567891996053 split increased to 2 itime 444276 + itsplit 1 + acceleration/energy drift too large 6.82435877518152 + 23.9454595201569 split increased to 2 itime 444992 + itsplit 1 +Momenta zeroed out, time 88999.80 + acceleration/energy drift too large 5.32600216835493 + 25.1324762741844 split increased to 2 itime 445766 + itsplit 1 + acceleration/energy drift too large 13.5973261066040 + 101.965039168981 split increased to 2 itime 445800 + itsplit 1 +Momenta zeroed out, time 89199.80 + acceleration/energy drift too large 5.55018600061372 + 21.7456874434172 split increased to 2 itime 446083 + itsplit 1 +Momenta zeroed out, time 89399.80 + acceleration/energy drift too large 5.01238899830076 + 14.6954701527766 split increased to 2 itime 447765 + itsplit 1 + acceleration/energy drift too large 4.45165313897789 + 20.0219643208497 split increased to 2 itime 447787 + itsplit 1 + acceleration/energy drift too large 7.00932840978808 + 25.7472846073652 split increased to 2 itime 447851 + itsplit 1 +Momenta zeroed out, time 89599.80 +Momenta zeroed out, time 89799.80 +Velocities reset to random values, time 89999.80 +Momenta zeroed out, time 89999.80 + acceleration/energy drift too large 5.86056901159797 + 16.5158107088253 split increased to 2 itime 450175 + itsplit 1 +Momenta zeroed out, time 90199.80 + acceleration/energy drift too large 2.76850410847315 + 23.6610967924416 split increased to 2 itime 451727 + itsplit 1 + acceleration/energy drift too large 8.11057941261644 + 19.1338323043043 split increased to 2 itime 451929 + itsplit 1 +Momenta zeroed out, time 90399.80 + acceleration/energy drift too large 4.28214178860682 + 21.2565370432447 split increased to 2 itime 452011 + itsplit 1 + acceleration/energy drift too large 11.4636807157732 + 66.9179408393535 split increased to 2 itime 452315 + itsplit 1 +Momenta zeroed out, time 90599.80 + acceleration/energy drift too large 5.39378243556368 + 36.8861626449615 split increased to 2 itime 453048 + itsplit 1 + acceleration/energy drift too large 4.26009567502510 + 15.0588083282262 split increased to 2 itime 453496 + itsplit 1 + acceleration/energy drift too large 5.11690614860138 + 13.3575654705886 split increased to 2 itime 453669 + itsplit 1 +Momenta zeroed out, time 90799.80 + acceleration/energy drift too large 5.57863916036011 + 21.0889086657440 split increased to 2 itime 454562 + itsplit 1 + acceleration/energy drift too large 4.19152820236243 + 12.7320092305765 split increased to 2 itime 454922 + itsplit 1 +Momenta zeroed out, time 90999.80 +Momenta zeroed out, time 91199.80 +Momenta zeroed out, time 91399.80 + acceleration/energy drift too large 6.56111618980589 + 14.9107037897353 split increased to 2 itime 457027 + itsplit 1 + acceleration/energy drift too large 5.36395538148020 + 19.0812737855528 split increased to 2 itime 457939 + itsplit 1 +Momenta zeroed out, time 91599.80 +Momenta zeroed out, time 91799.80 + acceleration/energy drift too large 4.98044014440047 + 13.0297882705168 split increased to 2 itime 459086 + itsplit 1 + acceleration/energy drift too large 2.80396622831021 + 12.1870316696287 split increased to 2 itime 459799 + itsplit 1 + acceleration/energy drift too large 3.20160939868819 + 13.5945533697769 split increased to 2 itime 459941 + itsplit 1 +Velocities reset to random values, time 91999.80 +Momenta zeroed out, time 91999.80 + acceleration/energy drift too large 5.09205260236149 + 14.8811231640076 split increased to 2 itime 460026 + itsplit 1 + acceleration/energy drift too large 4.66973970213831 + 21.6222232467706 split increased to 2 itime 460119 + itsplit 1 + acceleration/energy drift too large 3.46956808850136 + 20.3774374922521 split increased to 2 itime 460545 + itsplit 1 +Momenta zeroed out, time 92199.80 + acceleration/energy drift too large 8.36343168046823 + 32.7418599410324 split increased to 2 itime 461661 + itsplit 1 + acceleration/energy drift too large 13.2242004018519 + 67.4821693413727 split increased to 2 itime 461782 + itsplit 1 +Momenta zeroed out, time 92399.80 + acceleration/energy drift too large 4.11806638126836 + 15.5609105724721 split increased to 2 itime 462072 + itsplit 1 + acceleration/energy drift too large 13.9160999764017 + 81.1625723939844 split increased to 2 itime 462568 + itsplit 1 +Momenta zeroed out, time 92599.80 + acceleration/energy drift too large 2.21358124456852 + 19.9133879874989 split increased to 2 itime 463053 + itsplit 1 + acceleration/energy drift too large 3.95735508505782 + 11.5241885005249 split increased to 2 itime 463076 + itsplit 1 +Momenta zeroed out, time 92799.80 + acceleration/energy drift too large 3.60700860008784 + 12.9211783723256 split increased to 2 itime 464417 + itsplit 1 + acceleration/energy drift too large 1.45992222009605 + 12.7450299797347 split increased to 2 itime 464544 + itsplit 1 + acceleration/energy drift too large 5.41541623553008 + 17.8761456507216 split increased to 2 itime 464771 + itsplit 1 + acceleration/energy drift too large 4.54476258373918 + 14.0024250827652 split increased to 2 itime 464990 + itsplit 1 +Momenta zeroed out, time 92999.80 + acceleration/energy drift too large 8.01638815455015 + 24.9021273032117 split increased to 2 itime 465563 + itsplit 1 +Momenta zeroed out, time 93199.80 + acceleration/energy drift too large 5.37417722799794 + 28.3067599473403 split increased to 2 itime 466558 + itsplit 1 + acceleration/energy drift too large 5.55091260736363 + 30.6068466486724 split increased to 2 itime 466594 + itsplit 1 +Momenta zeroed out, time 93399.80 + acceleration/energy drift too large 7.27755283661030 + 49.8955633092553 split increased to 2 itime 467436 + itsplit 1 +Momenta zeroed out, time 93599.80 +Momenta zeroed out, time 93799.80 + acceleration/energy drift too large 4.51893218164313 + 20.1598182759345 split increased to 2 itime 469161 + itsplit 1 + acceleration/energy drift too large 4.18109216736337 + 16.2681765758939 split increased to 2 itime 469471 + itsplit 1 + acceleration/energy drift too large 11.7368740403794 + 65.0843143071645 split increased to 2 itime 469552 + itsplit 1 +Velocities reset to random values, time 93999.80 +Momenta zeroed out, time 93999.80 + acceleration/energy drift too large 3.94790632524740 + 17.8359709076583 split increased to 2 itime 470248 + itsplit 1 + acceleration/energy drift too large 5.95861843681473 + 39.8888124970212 split increased to 2 itime 470367 + itsplit 1 +Momenta zeroed out, time 94199.80 +Momenta zeroed out, time 94399.80 + acceleration/energy drift too large 7.27057384468895 + 23.9925958742321 split increased to 2 itime 472682 + itsplit 1 + acceleration/energy drift too large 3.14359383205238 + 21.5133927611028 split increased to 2 itime 472896 + itsplit 1 +Momenta zeroed out, time 94599.80 + acceleration/energy drift too large 3.84515084877112 + 11.6266325630565 split increased to 2 itime 473080 + itsplit 1 + acceleration/energy drift too large 4.83301196777217 + 17.6562548772870 split increased to 2 itime 473221 + itsplit 1 +Momenta zeroed out, time 94799.80 + acceleration/energy drift too large 6.17864169052392 + 29.8731861000547 split increased to 2 itime 474145 + itsplit 1 + acceleration/energy drift too large 3.49228081103612 + 10.2436446038211 split increased to 2 itime 474781 + itsplit 1 +Momenta zeroed out, time 94999.80 +Momenta zeroed out, time 95199.80 + acceleration/energy drift too large 2.00703555158351 + 13.4301836306085 split increased to 2 itime 476383 + itsplit 1 +Momenta zeroed out, time 95399.80 +Momenta zeroed out, time 95599.80 +Momenta zeroed out, time 95799.80 + acceleration/energy drift too large 3.57437272264072 + 20.7946411000288 split increased to 2 itime 479629 + itsplit 1 +Velocities reset to random values, time 95999.80 +Momenta zeroed out, time 95999.80 +Momenta zeroed out, time 96199.80 +Momenta zeroed out, time 96399.80 +Momenta zeroed out, time 96599.80 + acceleration/energy drift too large 3.65641983578433 + 10.3878786044023 split increased to 2 itime 483199 + itsplit 1 +Momenta zeroed out, time 96799.80 + acceleration/energy drift too large 2.76998231861212 + 10.0383109098330 split increased to 2 itime 484012 + itsplit 1 + acceleration/energy drift too large 4.16584602945039 + 11.3597005160708 split increased to 2 itime 484652 + itsplit 1 + acceleration/energy drift too large 2.46019333902782 + 15.0234909774746 split increased to 2 itime 484790 + itsplit 1 +Momenta zeroed out, time 96999.80 +Momenta zeroed out, time 97199.80 +Momenta zeroed out, time 97399.80 +Momenta zeroed out, time 97599.80 + acceleration/energy drift too large 4.57391387737583 + 10.9284655540046 split increased to 2 itime 488003 + itsplit 1 + acceleration/energy drift too large 4.32992229919672 + 19.2150456313397 split increased to 2 itime 488420 + itsplit 1 +Momenta zeroed out, time 97799.80 +Velocities reset to random values, time 97999.80 +Momenta zeroed out, time 97999.80 + acceleration/energy drift too large 6.32914169237323 + 12.1581500596111 split increased to 2 itime 490995 + itsplit 1 +Momenta zeroed out, time 98199.80 + acceleration/energy drift too large 6.38913499204015 + 15.0078847535578 split increased to 2 itime 491223 + itsplit 1 + acceleration/energy drift too large 4.62397917666912 + 20.7669021503001 split increased to 2 itime 491436 + itsplit 1 +Momenta zeroed out, time 98399.80 + acceleration/energy drift too large 5.60312928416879 + 37.2990646168309 split increased to 2 itime 492152 + itsplit 1 + acceleration/energy drift too large 6.43437873166542 + 26.1248040935576 split increased to 2 itime 492594 + itsplit 1 +Momenta zeroed out, time 98599.80 + acceleration/energy drift too large 7.64465479298744 + 18.5431434682788 split increased to 2 itime 493754 + itsplit 1 +Momenta zeroed out, time 98799.80 + acceleration/energy drift too large 3.13778374780577 + 17.4792696781222 split increased to 2 itime 494559 + itsplit 1 +Momenta zeroed out, time 98999.80 +Momenta zeroed out, time 99199.80 + acceleration/energy drift too large 8.20183106735318 + 30.8510436920494 split increased to 2 itime 496321 + itsplit 1 + acceleration/energy drift too large 6.27310968247862 + 16.8586310187593 split increased to 2 itime 496420 + itsplit 1 +Momenta zeroed out, time 99399.80 + acceleration/energy drift too large 15.5471824561035 + 90.8827250107074 split increased to 2 itime 497049 + itsplit 1 + acceleration/energy drift too large 5.02314604926822 + 14.0424560254316 split increased to 2 itime 497116 + itsplit 1 +Momenta zeroed out, time 99599.80 +Momenta zeroed out, time 99799.80 + acceleration/energy drift too large 2.43714461836580 + 18.0641631576029 split increased to 2 itime 499858 + itsplit 1 +Velocities reset to random values, time 99999.80 +Momenta zeroed out, time 99999.80 +Momenta zeroed out, time 100199.80 + acceleration/energy drift too large 4.89993350072447 + 13.2369981160900 split increased to 2 itime 501154 + itsplit 1 + acceleration/energy drift too large 7.71814947070082 + 37.6957244998630 split increased to 2 itime 501358 + itsplit 1 + acceleration/energy drift too large 8.02381505058631 + 38.1071802322097 split increased to 2 itime 501662 + itsplit 1 + acceleration/energy drift too large 7.80319870580333 + 28.3319333096605 split increased to 2 itime 501873 + itsplit 1 +Momenta zeroed out, time 100399.80 + acceleration/energy drift too large 5.76668191250274 + 13.0387958324183 split increased to 2 itime 502106 + itsplit 1 + acceleration/energy drift too large 5.78746928136188 + 14.0897862522988 split increased to 2 itime 502618 + itsplit 1 +Momenta zeroed out, time 100599.80 + acceleration/energy drift too large 3.84301526561595 + 15.5673039796599 split increased to 2 itime 503867 + itsplit 1 +Momenta zeroed out, time 100799.80 +Momenta zeroed out, time 100999.80 + acceleration/energy drift too large 4.41671806762880 + 17.9995094807187 split increased to 2 itime 505498 + itsplit 1 +Momenta zeroed out, time 101199.80 +Momenta zeroed out, time 101399.80 + acceleration/energy drift too large 5.84784534946190 + 15.7821320614771 split increased to 2 itime 507740 + itsplit 1 +Momenta zeroed out, time 101599.80 + acceleration/energy drift too large 3.98416065509741 + 20.4395288222895 split increased to 2 itime 508128 + itsplit 1 + acceleration/energy drift too large 5.00395501727337 + 28.8296479680403 split increased to 2 itime 508411 + itsplit 1 +Momenta zeroed out, time 101799.80 + acceleration/energy drift too large 4.42523251973588 + 10.1717221220725 split increased to 2 itime 509104 + itsplit 1 + acceleration/energy drift too large 3.58851701590484 + 11.3641482879501 split increased to 2 itime 509458 + itsplit 1 + acceleration/energy drift too large 6.37704202550790 + 35.2434599108556 split increased to 2 itime 509954 + itsplit 1 +Velocities reset to random values, time 101999.80 +Momenta zeroed out, time 101999.80 +Momenta zeroed out, time 102199.80 + acceleration/energy drift too large 10.5501315092785 + 55.0213974432035 split increased to 2 itime 511451 + itsplit 1 +Momenta zeroed out, time 102399.80 + acceleration/energy drift too large 5.72308068477306 + 30.9514923498377 split increased to 2 itime 512063 + itsplit 1 + acceleration/energy drift too large 5.89290905254260 + 25.4259804367764 split increased to 2 itime 512769 + itsplit 1 +Momenta zeroed out, time 102599.80 + acceleration/energy drift too large 5.12537869049023 + 12.7275569854147 split increased to 2 itime 513409 + itsplit 1 +Momenta zeroed out, time 102799.80 + acceleration/energy drift too large 9.83627259424508 + 46.6295565287968 split increased to 2 itime 514542 + itsplit 1 +Momenta zeroed out, time 102999.80 + acceleration/energy drift too large 8.15680723102316 + 27.3984722143381 split increased to 2 itime 515004 + itsplit 1 + acceleration/energy drift too large 11.9862816166272 + 50.6075202680953 split increased to 2 itime 515124 + itsplit 1 +Momenta zeroed out, time 103199.80 + acceleration/energy drift too large 3.76018300537633 + 11.6974364902661 split increased to 2 itime 516831 + itsplit 1 +Momenta zeroed out, time 103399.80 + acceleration/energy drift too large 4.32988182338060 + 10.8888145188436 split increased to 2 itime 517519 + itsplit 1 +Momenta zeroed out, time 103599.80 + acceleration/energy drift too large 8.11112051640341 + 20.7784908962657 split increased to 2 itime 518933 + itsplit 1 +Momenta zeroed out, time 103799.80 +Velocities reset to random values, time 103999.80 +Momenta zeroed out, time 103999.80 +Momenta zeroed out, time 104199.80 + acceleration/energy drift too large 2.80695710244158 + 18.4853814601167 split increased to 2 itime 521177 + itsplit 1 +Momenta zeroed out, time 104399.80 + acceleration/energy drift too large 3.06735563433662 + 11.6216173024646 split increased to 2 itime 522877 + itsplit 1 +Momenta zeroed out, time 104599.80 + acceleration/energy drift too large 4.96523423689331 + 14.6419903644768 split increased to 2 itime 523026 + itsplit 1 + acceleration/energy drift too large 9.69384357920230 + 57.8928946668908 split increased to 2 itime 523327 + itsplit 1 + acceleration/energy drift too large 1.56494318908523 + 15.3109342399554 split increased to 2 itime 523328 + itsplit 1 +Momenta zeroed out, time 104799.80 + acceleration/energy drift too large 6.51263835375932 + 31.2964458816995 split increased to 2 itime 524188 + itsplit 1 +Momenta zeroed out, time 104999.80 + acceleration/energy drift too large 2.75724043148944 + 16.5381168422977 split increased to 2 itime 525150 + itsplit 1 +Momenta zeroed out, time 105199.80 + acceleration/energy drift too large 6.01779721155876 + 18.2148816907452 split increased to 2 itime 526952 + itsplit 1 +Momenta zeroed out, time 105399.80 + acceleration/energy drift too large 4.86900299075697 + 24.5498902118948 split increased to 2 itime 527253 + itsplit 1 + acceleration/energy drift too large 14.6582534844249 + 101.503127992509 split increased to 2 itime 527606 + itsplit 1 + acceleration/energy drift too large 5.86278276037087 + 17.8518953538959 split increased to 2 itime 527788 + itsplit 1 +Momenta zeroed out, time 105599.80 + acceleration/energy drift too large 6.57646559842960 + 30.0878340760183 split increased to 2 itime 528059 + itsplit 1 + acceleration/energy drift too large 6.68888134609305 + 28.3066707025116 split increased to 2 itime 528398 + itsplit 1 +Momenta zeroed out, time 105799.80 + acceleration/energy drift too large 9.40344177746133 + 34.3769823810218 split increased to 2 itime 529136 + itsplit 1 +Velocities reset to random values, time 105999.80 +Momenta zeroed out, time 105999.80 + acceleration/energy drift too large 1.76464536629356 + 11.3853886777793 split increased to 2 itime 530730 + itsplit 1 +Momenta zeroed out, time 106199.80 + acceleration/energy drift too large 4.15419453150072 + 21.3511737297162 split increased to 2 itime 531464 + itsplit 1 + acceleration/energy drift too large 3.64101554519532 + 15.1952216065733 split increased to 2 itime 531597 + itsplit 1 + acceleration/energy drift too large 6.49620303492599 + 17.3206322808490 split increased to 2 itime 531624 + itsplit 1 +Momenta zeroed out, time 106399.80 + acceleration/energy drift too large 10.3935443653070 + 51.1550662339634 split increased to 2 itime 532303 + itsplit 1 + acceleration/energy drift too large 6.28607521132835 + 33.3862120849090 split increased to 2 itime 532599 + itsplit 1 + acceleration/energy drift too large 5.27937247809460 + 31.9514873995324 split increased to 2 itime 532668 + itsplit 1 + acceleration/energy drift too large 4.07218994559731 + 12.0516893844683 split increased to 2 itime 532669 + itsplit 1 +Momenta zeroed out, time 106599.80 + acceleration/energy drift too large 4.05771034976108 + 15.6041520759794 split increased to 2 itime 533486 + itsplit 1 + acceleration/energy drift too large 4.05705100850292 + 18.2656652820221 split increased to 2 itime 533660 + itsplit 1 + acceleration/energy drift too large 10.2000796386521 + 51.6300714090263 split increased to 2 itime 533869 + itsplit 1 +Momenta zeroed out, time 106799.80 + acceleration/energy drift too large 3.97564747063043 + 10.2943716179731 split increased to 2 itime 534260 + itsplit 1 +Momenta zeroed out, time 106999.80 + acceleration/energy drift too large 11.3557807646138 + 62.8753114455988 split increased to 2 itime 535093 + itsplit 1 + acceleration/energy drift too large 2.58413733036679 + 13.2247228716631 split increased to 4 itime 535093 + itsplit 2 + acceleration/energy drift too large 2.85145730496577 + 15.8758181506055 split increased to 2 itime 535595 + itsplit 1 + acceleration/energy drift too large 8.54918708006291 + 24.0556838533178 split increased to 2 itime 535748 + itsplit 1 +Momenta zeroed out, time 107199.80 + acceleration/energy drift too large 10.3629025614332 + 45.0590351541291 split increased to 2 itime 536107 + itsplit 1 +Momenta zeroed out, time 107399.80 +Momenta zeroed out, time 107599.80 + acceleration/energy drift too large 5.47478293919763 + 20.2699476000687 split increased to 2 itime 538887 + itsplit 1 +Momenta zeroed out, time 107799.80 + acceleration/energy drift too large 9.52853361891002 + 40.6727979541164 split increased to 2 itime 539044 + itsplit 1 + acceleration/energy drift too large 7.33661837276698 + 10.5386684122011 split increased to 2 itime 539842 + itsplit 1 +Velocities reset to random values, time 107999.80 +Momenta zeroed out, time 107999.80 + acceleration/energy drift too large 10.7013095462076 + 46.7531365617785 split increased to 2 itime 540524 + itsplit 1 + acceleration/energy drift too large 5.34522555564912 + 14.0405295300013 split increased to 2 itime 540697 + itsplit 1 +Momenta zeroed out, time 108199.80 +Momenta zeroed out, time 108399.80 +Momenta zeroed out, time 108599.80 + acceleration/energy drift too large 3.92319957166574 + 18.7518958162915 split increased to 2 itime 543395 + itsplit 1 + acceleration/energy drift too large 4.68559794466147 + 24.0855123324563 split increased to 2 itime 543961 + itsplit 1 +Momenta zeroed out, time 108799.80 + acceleration/energy drift too large 4.87786441350967 + 32.1122504868659 split increased to 2 itime 544899 + itsplit 1 +Momenta zeroed out, time 108999.80 +Momenta zeroed out, time 109199.80 + acceleration/energy drift too large 5.43334611923282 + 27.7001528691498 split increased to 2 itime 546469 + itsplit 1 + acceleration/energy drift too large 8.72095715441608 + 23.7534160753028 split increased to 2 itime 546500 + itsplit 1 + acceleration/energy drift too large 3.37815199627126 + 15.1190084333045 split increased to 2 itime 546685 + itsplit 1 +Momenta zeroed out, time 109399.80 +Momenta zeroed out, time 109599.80 + acceleration/energy drift too large 4.58794710514745 + 16.1113538086947 split increased to 2 itime 548282 + itsplit 1 + acceleration/energy drift too large 8.62565313240607 + 21.4790723374096 split increased to 2 itime 548801 + itsplit 1 +Momenta zeroed out, time 109799.80 + acceleration/energy drift too large 5.19261253449528 + 12.1500541374714 split increased to 2 itime 549106 + itsplit 1 +Velocities reset to random values, time 109999.80 +Momenta zeroed out, time 109999.80 +Momenta zeroed out, time 110199.80 + acceleration/energy drift too large 5.06263121069146 + 14.0333689560840 split increased to 2 itime 551039 + itsplit 1 +Momenta zeroed out, time 110399.80 + acceleration/energy drift too large 4.96956166285283 + 38.6281809378735 split increased to 2 itime 552509 + itsplit 1 + acceleration/energy drift too large 5.24968108906010 + 20.9123398000965 split increased to 2 itime 552529 + itsplit 1 + acceleration/energy drift too large 3.99955858425562 + 11.5212402649619 split increased to 2 itime 552984 + itsplit 1 +Momenta zeroed out, time 110599.80 + acceleration/energy drift too large 4.83611201032535 + 10.2118659881236 split increased to 2 itime 553036 + itsplit 1 + acceleration/energy drift too large 6.13589900772055 + 35.4229595173742 split increased to 2 itime 553552 + itsplit 1 + acceleration/energy drift too large 4.20736721569034 + 15.2296547824747 split increased to 2 itime 553806 + itsplit 1 + acceleration/energy drift too large 3.42899176851903 + 12.5552845888238 split increased to 2 itime 553953 + itsplit 1 +Momenta zeroed out, time 110799.80 + acceleration/energy drift too large 6.35257235459231 + 16.6328415303804 split increased to 2 itime 554005 + itsplit 1 + acceleration/energy drift too large 4.82359806374852 + 11.0927197912470 split increased to 2 itime 554489 + itsplit 1 + acceleration/energy drift too large 23.1862038673280 + 159.795980340395 split increased to 2 itime 554720 + itsplit 1 + acceleration/energy drift too large 9.33574259072465 + 34.4529375074656 split increased to 2 itime 554873 + itsplit 1 +Momenta zeroed out, time 110999.80 + acceleration/energy drift too large 3.88342536415830 + 11.7742830446688 split increased to 2 itime 555296 + itsplit 1 + acceleration/energy drift too large 5.49524587223759 + 31.9959152378101 split increased to 2 itime 555970 + itsplit 1 +Momenta zeroed out, time 111199.80 + acceleration/energy drift too large 5.32571116043199 + 27.0529065069526 split increased to 2 itime 556553 + itsplit 1 + acceleration/energy drift too large 3.94910679207211 + 10.4608156738169 split increased to 2 itime 556554 + itsplit 1 +Momenta zeroed out, time 111399.80 + acceleration/energy drift too large 3.04871353156816 + 12.0984928616188 split increased to 2 itime 557014 + itsplit 1 + acceleration/energy drift too large 5.03261226674067 + 13.0129462060988 split increased to 2 itime 557579 + itsplit 1 +Momenta zeroed out, time 111599.80 +Momenta zeroed out, time 111799.80 + acceleration/energy drift too large 3.97672589284783 + 16.2923648515377 split increased to 2 itime 559635 + itsplit 1 +Velocities reset to random values, time 111999.80 +Momenta zeroed out, time 111999.80 +Momenta zeroed out, time 112199.80 + acceleration/energy drift too large 2.16247669022912 + 11.5148896407928 split increased to 2 itime 561316 + itsplit 1 + acceleration/energy drift too large 4.00379938970424 + 24.1201186121261 split increased to 2 itime 561448 + itsplit 1 + acceleration/energy drift too large 10.7686882493329 + 53.7738648877330 split increased to 2 itime 561472 + itsplit 1 + acceleration/energy drift too large 2.42842727302640 + 11.4469451107772 split increased to 4 itime 561472 + itsplit 2 + acceleration/energy drift too large 4.85114993032591 + 29.4413539035481 split increased to 2 itime 561644 + itsplit 1 + acceleration/energy drift too large 5.68264319214569 + 24.3137897947705 split increased to 2 itime 561753 + itsplit 1 +Momenta zeroed out, time 112399.80 + acceleration/energy drift too large 3.72315078740814 + 11.4345800450749 split increased to 2 itime 562642 + itsplit 1 + acceleration/energy drift too large 5.88743929911785 + 32.8650231373883 split increased to 2 itime 562918 + itsplit 1 +Momenta zeroed out, time 112599.80 +Momenta zeroed out, time 112799.80 + acceleration/energy drift too large 9.11791540015951 + 39.0545571569084 split increased to 2 itime 564772 + itsplit 1 +Momenta zeroed out, time 112999.80 + acceleration/energy drift too large 5.19115678265670 + 18.0393286042163 split increased to 2 itime 565412 + itsplit 1 +Momenta zeroed out, time 113199.80 +Momenta zeroed out, time 113399.80 + acceleration/energy drift too large 7.26357511668964 + 23.5654919316119 split increased to 2 itime 567172 + itsplit 1 + acceleration/energy drift too large 4.54686285665409 + 15.4987136245825 split increased to 2 itime 567234 + itsplit 1 + acceleration/energy drift too large 3.44966217546671 + 11.0349959862554 split increased to 2 itime 567258 + itsplit 1 +Momenta zeroed out, time 113599.80 + acceleration/energy drift too large 9.12242735194000 + 39.4684275847394 split increased to 2 itime 568003 + itsplit 1 +Momenta zeroed out, time 113799.80 + acceleration/energy drift too large 16.3378767282826 + 104.901229715401 split increased to 2 itime 569203 + itsplit 1 +Velocities reset to random values, time 113999.80 +Momenta zeroed out, time 113999.80 + acceleration/energy drift too large 3.99252150445798 + 12.3225587422871 split increased to 2 itime 570630 + itsplit 1 +Momenta zeroed out, time 114199.80 +Momenta zeroed out, time 114399.80 + acceleration/energy drift too large 6.25068401131169 + 26.9481503301856 split increased to 2 itime 572091 + itsplit 1 + acceleration/energy drift too large 6.39361465864131 + 10.7708673065425 split increased to 2 itime 572457 + itsplit 1 +Momenta zeroed out, time 114599.80 + acceleration/energy drift too large 3.75956694318634 + 20.7562819326710 split increased to 2 itime 573109 + itsplit 1 + acceleration/energy drift too large 4.58503065868244 + 19.4644152249889 split increased to 2 itime 573202 + itsplit 1 + acceleration/energy drift too large 4.25245505614949 + 22.9046045718852 split increased to 2 itime 573409 + itsplit 1 + acceleration/energy drift too large 4.17294325245247 + 21.4684502253805 split increased to 2 itime 573410 + itsplit 1 + acceleration/energy drift too large 5.82901669207627 + 15.2663509181199 split increased to 2 itime 573547 + itsplit 1 +Momenta zeroed out, time 114799.80 +Momenta zeroed out, time 114999.80 +Momenta zeroed out, time 115199.80 +Momenta zeroed out, time 115399.80 + acceleration/energy drift too large 5.54812647323687 + 19.9202417513894 split increased to 2 itime 577643 + itsplit 1 +Momenta zeroed out, time 115599.80 + acceleration/energy drift too large 5.51684453995299 + 13.9251859240014 split increased to 2 itime 578226 + itsplit 1 +Momenta zeroed out, time 115799.80 + acceleration/energy drift too large 5.88503813963810 + 11.6194930943817 split increased to 2 itime 579789 + itsplit 1 +Velocities reset to random values, time 115999.80 +Momenta zeroed out, time 115999.80 + acceleration/energy drift too large 3.76729107426683 + 10.0491213225526 split increased to 2 itime 580329 + itsplit 1 + acceleration/energy drift too large 6.73808178520498 + 26.0734260882735 split increased to 2 itime 580652 + itsplit 1 + acceleration/energy drift too large 4.65321867278578 + 12.0882894204594 split increased to 2 itime 580731 + itsplit 1 +Momenta zeroed out, time 116199.80 + acceleration/energy drift too large 5.53897262509894 + 12.4192740359124 split increased to 2 itime 581328 + itsplit 1 +Momenta zeroed out, time 116399.80 + acceleration/energy drift too large 2.16597827582290 + 16.7840565959295 split increased to 2 itime 582263 + itsplit 1 + acceleration/energy drift too large 10.4837777354802 + 52.6887452513503 split increased to 2 itime 582868 + itsplit 1 + acceleration/energy drift too large 6.10835041231900 + 18.1784399976885 split increased to 2 itime 582951 + itsplit 1 +Momenta zeroed out, time 116599.80 +Momenta zeroed out, time 116799.80 + acceleration/energy drift too large 5.69259251775206 + 11.9918601000806 split increased to 2 itime 584492 + itsplit 1 +Momenta zeroed out, time 116999.80 + acceleration/energy drift too large 5.37526015644247 + 19.7478413907501 split increased to 2 itime 585261 + itsplit 1 + acceleration/energy drift too large 5.15132534473859 + 12.6823699800757 split increased to 2 itime 585885 + itsplit 1 +Momenta zeroed out, time 117199.80 + acceleration/energy drift too large 6.17371753628080 + 19.7059334409787 split increased to 2 itime 586153 + itsplit 1 + acceleration/energy drift too large 5.05617315141734 + 15.8181852239196 split increased to 2 itime 586328 + itsplit 1 + acceleration/energy drift too large 6.73669802614508 + 14.5412357726847 split increased to 2 itime 586543 + itsplit 1 +Momenta zeroed out, time 117399.80 + acceleration/energy drift too large 6.15183363695099 + 10.7156465955535 split increased to 2 itime 587430 + itsplit 1 + acceleration/energy drift too large 4.24998966113191 + 14.9844525188130 split increased to 2 itime 587731 + itsplit 1 + acceleration/energy drift too large 10.7990943677397 + 54.9656706124015 split increased to 2 itime 587843 + itsplit 1 + acceleration/energy drift too large 2.35207239011494 + 10.4437520495593 split increased to 4 itime 587843 + itsplit 2 + acceleration/energy drift too large 3.94039127999555 + 13.4944991934344 split increased to 2 itime 587998 + itsplit 1 +Momenta zeroed out, time 117599.80 + acceleration/energy drift too large 4.90966597077238 + 12.6313071066878 split increased to 2 itime 588412 + itsplit 1 + acceleration/energy drift too large 4.48940615692763 + 15.7386719383341 split increased to 2 itime 588911 + itsplit 1 + acceleration/energy drift too large 5.20983600925863 + 10.7567806047759 split increased to 2 itime 588971 + itsplit 1 +Momenta zeroed out, time 117799.80 + acceleration/energy drift too large 4.50514531085743 + 22.0421509702002 split increased to 2 itime 589679 + itsplit 1 +Velocities reset to random values, time 117999.80 +Momenta zeroed out, time 117999.80 + acceleration/energy drift too large 4.33900613722696 + 20.7567251736790 split increased to 2 itime 590509 + itsplit 1 +Momenta zeroed out, time 118199.80 + acceleration/energy drift too large 5.20915177091588 + 26.2255995986014 split increased to 2 itime 591183 + itsplit 1 + acceleration/energy drift too large 3.78693433138863 + 11.4638033867399 split increased to 2 itime 591251 + itsplit 1 + acceleration/energy drift too large 3.38259855757778 + 18.0128108655350 split increased to 2 itime 591525 + itsplit 1 +Momenta zeroed out, time 118399.80 +Momenta zeroed out, time 118599.80 +Momenta zeroed out, time 118799.80 + acceleration/energy drift too large 4.46965802091980 + 14.1373072869128 split increased to 2 itime 594522 + itsplit 1 +Momenta zeroed out, time 118999.80 + acceleration/energy drift too large 3.78137554059334 + 11.5095455498151 split increased to 2 itime 595468 + itsplit 1 +Momenta zeroed out, time 119199.80 +Momenta zeroed out, time 119399.80 + acceleration/energy drift too large 4.50004443502544 + 13.4433602793355 split increased to 2 itime 597626 + itsplit 1 + acceleration/energy drift too large 8.31434280835202 + 19.4062186196058 split increased to 2 itime 597694 + itsplit 1 + acceleration/energy drift too large 4.57029373039886 + 17.3660162839407 split increased to 2 itime 597943 + itsplit 1 +Momenta zeroed out, time 119599.80 + acceleration/energy drift too large 6.32409088923519 + 25.2872323653989 split increased to 2 itime 598904 + itsplit 1 +Momenta zeroed out, time 119799.80 + acceleration/energy drift too large 2.31118182823997 + 13.4559996674252 split increased to 2 itime 599896 + itsplit 1 +Velocities reset to random values, time 119999.80 +Momenta zeroed out, time 119999.80 + acceleration/energy drift too large 4.75210199777198 + 11.2627072121056 split increased to 2 itime 600466 + itsplit 1 + acceleration/energy drift too large 8.86535823526490 + 38.2068878767968 split increased to 2 itime 600714 + itsplit 1 + acceleration/energy drift too large 2.24775520607355 + 18.3650923798691 split increased to 2 itime 600715 + itsplit 1 +Momenta zeroed out, time 120199.80 + acceleration/energy drift too large 5.24596382307741 + 15.5190734285219 split increased to 2 itime 601152 + itsplit 1 + acceleration/energy drift too large 5.69390181062807 + 20.2414504283154 split increased to 2 itime 601663 + itsplit 1 +Momenta zeroed out, time 120399.80 + acceleration/energy drift too large 5.32042290695315 + 20.2944900175252 split increased to 2 itime 602669 + itsplit 1 + acceleration/energy drift too large 6.06441200290446 + 17.1584508590219 split increased to 2 itime 602852 + itsplit 1 +Momenta zeroed out, time 120599.80 + acceleration/energy drift too large 11.3739241532318 + 50.1542053478737 split increased to 2 itime 603906 + itsplit 1 +Momenta zeroed out, time 120799.80 + acceleration/energy drift too large 4.89578234261129 + 16.2904366095277 split increased to 2 itime 604295 + itsplit 1 + acceleration/energy drift too large 7.32082883347149 + 22.7203771063592 split increased to 2 itime 604527 + itsplit 1 +Momenta zeroed out, time 120999.80 + acceleration/energy drift too large 7.29553301003753 + 20.8632514571445 split increased to 2 itime 605740 + itsplit 1 +Momenta zeroed out, time 121199.80 +Momenta zeroed out, time 121399.80 + acceleration/energy drift too large 3.12635563875660 + 11.6524800214744 split increased to 2 itime 607635 + itsplit 1 +Momenta zeroed out, time 121599.80 + acceleration/energy drift too large 10.4367637145405 + 46.9838886138131 split increased to 2 itime 608157 + itsplit 1 +Momenta zeroed out, time 121799.80 + acceleration/energy drift too large 3.21269322827242 + 17.9609627111617 split increased to 2 itime 609361 + itsplit 1 +Velocities reset to random values, time 121999.80 +Momenta zeroed out, time 121999.80 + acceleration/energy drift too large 6.32125647145639 + 26.6663433149493 split increased to 2 itime 610253 + itsplit 1 +Momenta zeroed out, time 122199.80 + acceleration/energy drift too large 5.38969922661746 + 16.0449566937947 split increased to 2 itime 611370 + itsplit 1 + acceleration/energy drift too large 12.7086822166989 + 64.3339224551729 split increased to 2 itime 611964 + itsplit 1 + acceleration/energy drift too large 2.62415638716792 + 10.7594745847105 split increased to 4 itime 611964 + itsplit 2 +Momenta zeroed out, time 122399.80 + acceleration/energy drift too large 3.69948663359536 + 13.8129181190140 split increased to 2 itime 612580 + itsplit 1 +Momenta zeroed out, time 122599.80 + acceleration/energy drift too large 4.84815824312010 + 20.2934596332811 split increased to 2 itime 613020 + itsplit 1 + acceleration/energy drift too large 5.55342149924540 + 13.0959681844209 split increased to 2 itime 613670 + itsplit 1 +Momenta zeroed out, time 122799.80 + acceleration/energy drift too large 6.31141389668962 + 20.7873260708250 split increased to 2 itime 614999 + itsplit 1 +Momenta zeroed out, time 122999.80 + acceleration/energy drift too large 4.53718966535152 + 13.5481584662379 split increased to 2 itime 615227 + itsplit 1 +Momenta zeroed out, time 123199.80 + acceleration/energy drift too large 3.62006447569418 + 16.8618112337905 split increased to 2 itime 616797 + itsplit 1 +Momenta zeroed out, time 123399.80 + acceleration/energy drift too large 3.23541394812261 + 17.1682234080419 split increased to 2 itime 617070 + itsplit 1 + acceleration/energy drift too large 2.44473086266301 + 13.9296478230955 split increased to 2 itime 617353 + itsplit 1 + acceleration/energy drift too large 16.3562276116985 + 104.946903439769 split increased to 2 itime 617421 + itsplit 1 + acceleration/energy drift too large 6.74463022414032 + 16.6862421009230 split increased to 2 itime 617448 + itsplit 1 + acceleration/energy drift too large 4.77565099419956 + 16.4941940460542 split increased to 2 itime 617955 + itsplit 1 +Momenta zeroed out, time 123599.80 +Momenta zeroed out, time 123799.80 +Velocities reset to random values, time 123999.80 +Momenta zeroed out, time 123999.80 + acceleration/energy drift too large 4.86587004771046 + 16.0049334724315 split increased to 2 itime 620399 + itsplit 1 + acceleration/energy drift too large 1.65676927291837 + 12.4474952017808 split increased to 2 itime 620908 + itsplit 1 +Momenta zeroed out, time 124199.80 + acceleration/energy drift too large 2.35484944205352 + 15.5371976113769 split increased to 2 itime 621360 + itsplit 1 +Momenta zeroed out, time 124399.80 + acceleration/energy drift too large 14.2123069319272 + 79.0107294600218 split increased to 2 itime 622083 + itsplit 1 + acceleration/energy drift too large 3.20488224945924 + 10.5857355155594 split increased to 2 itime 622739 + itsplit 1 +Momenta zeroed out, time 124599.80 + acceleration/energy drift too large 2.59671022684983 + 11.7284591300784 split increased to 2 itime 623808 + itsplit 1 +Momenta zeroed out, time 124799.80 +Momenta zeroed out, time 124999.80 +Momenta zeroed out, time 125199.80 + acceleration/energy drift too large 7.72492072723571 + 29.5339267840578 split increased to 2 itime 626983 + itsplit 1 +Momenta zeroed out, time 125399.80 + acceleration/energy drift too large 2.52438067664558 + 14.6598631115695 split increased to 2 itime 627472 + itsplit 1 + acceleration/energy drift too large 4.36558755953709 + 18.3756234956372 split increased to 2 itime 627755 + itsplit 1 + acceleration/energy drift too large 7.80338058134430 + 25.4966562460471 split increased to 2 itime 627871 + itsplit 1 +Momenta zeroed out, time 125599.80 + acceleration/energy drift too large 10.9878082122904 + 64.3569760867350 split increased to 2 itime 628241 + itsplit 1 +Momenta zeroed out, time 125799.80 + acceleration/energy drift too large 3.71472186696350 + 17.0048600320279 split increased to 2 itime 629082 + itsplit 1 + acceleration/energy drift too large 5.96806840402495 + 17.4330608475770 split increased to 2 itime 629157 + itsplit 1 +Velocities reset to random values, time 125999.80 +Momenta zeroed out, time 125999.80 + acceleration/energy drift too large 2.83886482625327 + 11.7513246881452 split increased to 2 itime 630643 + itsplit 1 +Momenta zeroed out, time 126199.80 + acceleration/energy drift too large 4.80863860391275 + 15.3320143933406 split increased to 2 itime 631084 + itsplit 1 +Momenta zeroed out, time 126399.80 + acceleration/energy drift too large 5.71934326918320 + 18.9691593394970 split increased to 2 itime 632419 + itsplit 1 + acceleration/energy drift too large 4.60205468916072 + 12.1640992125766 split increased to 2 itime 632656 + itsplit 1 + acceleration/energy drift too large 5.26016576758065 + 10.6316973591650 split increased to 2 itime 632752 + itsplit 1 +Momenta zeroed out, time 126599.80 + acceleration/energy drift too large 4.70583875914974 + 16.6386848465847 split increased to 2 itime 633025 + itsplit 1 +Momenta zeroed out, time 126799.80 +Momenta zeroed out, time 126999.80 + acceleration/energy drift too large 5.47334586749179 + 23.1153894882919 split increased to 2 itime 635392 + itsplit 1 + acceleration/energy drift too large 5.86248446980290 + 24.2172247769862 split increased to 2 itime 635857 + itsplit 1 +Momenta zeroed out, time 127199.80 +Momenta zeroed out, time 127399.80 +Momenta zeroed out, time 127599.80 + acceleration/energy drift too large 12.6192326062359 + 79.3352343114800 split increased to 2 itime 638061 + itsplit 1 + acceleration/energy drift too large 2.55660287181001 + 13.6295345825203 split increased to 4 itime 638061 + itsplit 1 + acceleration/energy drift too large 5.73404828457441 + 12.5088636472463 split increased to 2 itime 638878 + itsplit 1 +Momenta zeroed out, time 127799.80 + acceleration/energy drift too large 4.88161904255045 + 19.5830138305009 split increased to 2 itime 639625 + itsplit 1 +Velocities reset to random values, time 127999.80 +Momenta zeroed out, time 127999.80 + acceleration/energy drift too large 6.12804099913579 + 16.0276287098937 split increased to 2 itime 640676 + itsplit 1 +Momenta zeroed out, time 128199.80 + acceleration/energy drift too large 3.18195215296110 + 15.2425088808803 split increased to 2 itime 641613 + itsplit 1 + acceleration/energy drift too large 4.89750258566104 + 17.1954744596066 split increased to 2 itime 641828 + itsplit 1 +Momenta zeroed out, time 128399.80 + acceleration/energy drift too large 3.19133789349082 + 13.6191015487276 split increased to 2 itime 642322 + itsplit 1 + acceleration/energy drift too large 4.27595665470441 + 14.0392831013953 split increased to 2 itime 642738 + itsplit 1 +Momenta zeroed out, time 128599.80 + acceleration/energy drift too large 5.44288765317387 + 21.4458238041784 split increased to 2 itime 643078 + itsplit 1 + acceleration/energy drift too large 7.84205824452436 + 27.7806677819848 split increased to 2 itime 643971 + itsplit 1 +Momenta zeroed out, time 128799.80 +Momenta zeroed out, time 128999.80 +Momenta zeroed out, time 129199.80 + acceleration/energy drift too large 4.09380636632265 + 10.8451071043427 split increased to 2 itime 646448 + itsplit 1 + acceleration/energy drift too large 6.81474078914944 + 20.0757508959438 split increased to 2 itime 646705 + itsplit 1 + acceleration/energy drift too large 4.40118641862529 + 10.6261662050205 split increased to 2 itime 646917 + itsplit 1 +Momenta zeroed out, time 129399.80 + acceleration/energy drift too large 2.93763101789009 + 10.0279929938890 split increased to 2 itime 647114 + itsplit 1 + acceleration/energy drift too large 3.72547666989644 + 10.4842158072362 split increased to 2 itime 647346 + itsplit 1 +Momenta zeroed out, time 129599.80 + acceleration/energy drift too large 5.90868076212652 + 11.9752376891939 split increased to 2 itime 648030 + itsplit 1 + acceleration/energy drift too large 5.54134447708742 + 22.3546737887902 split increased to 2 itime 648172 + itsplit 1 + acceleration/energy drift too large 4.82837716016329 + 14.0897258786092 split increased to 2 itime 648398 + itsplit 1 + acceleration/energy drift too large 10.5743669709955 + 52.6261232722831 split increased to 2 itime 648722 + itsplit 1 + acceleration/energy drift too large 4.45920982033090 + 10.7055206562650 split increased to 2 itime 648986 + itsplit 1 +Momenta zeroed out, time 129799.80 +Velocities reset to random values, time 129999.80 +Momenta zeroed out, time 129999.80 + acceleration/energy drift too large 3.41498757786195 + 14.0068467174378 split increased to 2 itime 650184 + itsplit 1 +Momenta zeroed out, time 130199.80 + acceleration/energy drift too large 3.18768805809708 + 11.9576969029406 split increased to 2 itime 651382 + itsplit 1 +Momenta zeroed out, time 130399.80 +Momenta zeroed out, time 130599.80 +Momenta zeroed out, time 130799.80 + acceleration/energy drift too large 6.48894131424556 + 39.6047117820202 split increased to 2 itime 654889 + itsplit 1 + acceleration/energy drift too large 5.06596378340907 + 24.7073803507268 split increased to 2 itime 654983 + itsplit 1 +Momenta zeroed out, time 130999.80 +Momenta zeroed out, time 131199.80 + acceleration/energy drift too large 4.76251696147286 + 12.7845384595761 split increased to 2 itime 656158 + itsplit 1 + acceleration/energy drift too large 2.41727361832125 + 17.5259898091375 split increased to 2 itime 656610 + itsplit 1 + acceleration/energy drift too large 4.74103997118585 + 25.7213541652941 split increased to 2 itime 656870 + itsplit 1 +Momenta zeroed out, time 131399.80 +Momenta zeroed out, time 131599.80 + acceleration/energy drift too large 6.76077652675487 + 30.0334060947415 split increased to 2 itime 658697 + itsplit 1 +Momenta zeroed out, time 131799.80 +Velocities reset to random values, time 131999.80 +Momenta zeroed out, time 131999.80 + acceleration/energy drift too large 4.94053504752585 + 10.6138274484200 split increased to 2 itime 660103 + itsplit 1 + acceleration/energy drift too large 4.03632174897823 + 14.8042194895837 split increased to 2 itime 660255 + itsplit 1 +Momenta zeroed out, time 132199.80 + acceleration/energy drift too large 3.72706684283267 + 26.5562638199148 split increased to 2 itime 661057 + itsplit 1 + acceleration/energy drift too large 0.797471173869658 + 11.0116968588671 split increased to 2 itime 661231 + itsplit 1 + acceleration/energy drift too large 3.20823271993286 + 11.4760757317006 split increased to 2 itime 661234 + itsplit 1 + acceleration/energy drift too large 7.90636417952611 + 10.0783693017693 split increased to 2 itime 661551 + itsplit 1 + acceleration/energy drift too large 7.04850205549991 + 20.8040143269640 split increased to 2 itime 661728 + itsplit 1 +Momenta zeroed out, time 132399.80 + acceleration/energy drift too large 4.87499268708569 + 17.9377909623234 split increased to 2 itime 662230 + itsplit 1 +Momenta zeroed out, time 132599.80 + acceleration/energy drift too large 5.73780849635928 + 17.2438195701058 split increased to 2 itime 663360 + itsplit 1 +Momenta zeroed out, time 132799.80 +Momenta zeroed out, time 132999.80 + acceleration/energy drift too large 2.47507827986063 + 10.7444626637816 split increased to 2 itime 665271 + itsplit 1 + acceleration/energy drift too large 5.26143616877835 + 16.8868033679689 split increased to 2 itime 665420 + itsplit 1 + acceleration/energy drift too large 8.77341461302821 + 40.1353663448299 split increased to 2 itime 665543 + itsplit 1 +Momenta zeroed out, time 133199.80 + acceleration/energy drift too large 10.0902673087496 + 38.4209158610651 split increased to 2 itime 666442 + itsplit 1 +Momenta zeroed out, time 133399.80 + acceleration/energy drift too large 9.01267192569726 + 30.8533007671834 split increased to 2 itime 667367 + itsplit 1 + acceleration/energy drift too large 2.57889192252475 + 11.3800679762033 split increased to 2 itime 667564 + itsplit 1 +Momenta zeroed out, time 133599.80 + acceleration/energy drift too large 8.46370597180361 + 28.3263736855609 split increased to 2 itime 668068 + itsplit 1 + acceleration/energy drift too large 5.57483274856510 + 16.9999880410637 split increased to 2 itime 668426 + itsplit 1 +Momenta zeroed out, time 133799.80 + acceleration/energy drift too large 3.71028209818224 + 24.1405121856846 split increased to 2 itime 669495 + itsplit 1 + acceleration/energy drift too large 4.59888370258412 + 12.8166865106531 split increased to 2 itime 669604 + itsplit 1 +Velocities reset to random values, time 133999.80 +Momenta zeroed out, time 133999.80 + acceleration/energy drift too large 5.77455595656946 + 14.1697168721813 split increased to 2 itime 670740 + itsplit 1 +Momenta zeroed out, time 134199.80 + acceleration/energy drift too large 9.98879544955632 + 48.3244473309180 split increased to 2 itime 671508 + itsplit 1 + acceleration/energy drift too large 3.63295104360622 + 26.2112273630219 split increased to 2 itime 671898 + itsplit 1 +Momenta zeroed out, time 134399.80 + acceleration/energy drift too large 4.55709061373787 + 12.7867609597460 split increased to 2 itime 672170 + itsplit 1 +Momenta zeroed out, time 134599.80 + acceleration/energy drift too large 2.71038307585246 + 18.0272413342008 split increased to 2 itime 673471 + itsplit 1 + acceleration/energy drift too large 9.31343607480395 + 37.2584444209402 split increased to 2 itime 673686 + itsplit 1 +Momenta zeroed out, time 134799.80 + acceleration/energy drift too large 5.87808647928506 + 26.0025582827762 split increased to 2 itime 674710 + itsplit 1 +Momenta zeroed out, time 134999.80 +Momenta zeroed out, time 135199.80 + acceleration/energy drift too large 5.73489475013971 + 16.6269422422345 split increased to 2 itime 676165 + itsplit 1 +Momenta zeroed out, time 135399.80 + acceleration/energy drift too large 5.98502114863105 + 15.1027593066925 split increased to 2 itime 677141 + itsplit 1 + acceleration/energy drift too large 5.21211323099038 + 28.1496155003099 split increased to 2 itime 677300 + itsplit 1 +Momenta zeroed out, time 135599.80 + acceleration/energy drift too large 8.73230755263813 + 38.3347707235043 split increased to 2 itime 678210 + itsplit 1 + acceleration/energy drift too large 3.04056334807718 + 10.9309556833891 split increased to 2 itime 678211 + itsplit 1 + acceleration/energy drift too large 4.87832346485504 + 30.6558366692057 split increased to 2 itime 678230 + itsplit 1 +Momenta zeroed out, time 135799.80 + acceleration/energy drift too large 4.60486369322173 + 10.9726661290786 split increased to 2 itime 679033 + itsplit 1 + acceleration/energy drift too large 5.60606923950114 + 12.0399798204004 split increased to 2 itime 679142 + itsplit 1 + acceleration/energy drift too large 10.0746001403580 + 47.2119187895845 split increased to 2 itime 679509 + itsplit 1 +Velocities reset to random values, time 135999.80 +Momenta zeroed out, time 135999.80 + acceleration/energy drift too large 4.22932726715008 + 14.3646223286998 split increased to 2 itime 680211 + itsplit 1 + acceleration/energy drift too large 2.48938387270879 + 10.7776094493488 split increased to 2 itime 680212 + itsplit 1 + acceleration/energy drift too large 2.65260437706231 + 12.3494876611916 split increased to 2 itime 680401 + itsplit 1 + acceleration/energy drift too large 4.26109816768479 + 10.8575695732508 split increased to 2 itime 680846 + itsplit 1 + acceleration/energy drift too large 7.59127018870544 + 26.7411605423550 split increased to 2 itime 680946 + itsplit 1 +Momenta zeroed out, time 136199.80 +Momenta zeroed out, time 136399.80 +Momenta zeroed out, time 136599.80 + acceleration/energy drift too large 2.96169222571994 + 16.9200565445447 split increased to 2 itime 683425 + itsplit 1 + acceleration/energy drift too large 3.91925732424117 + 25.2766362979470 split increased to 2 itime 683662 + itsplit 1 +Momenta zeroed out, time 136799.80 + acceleration/energy drift too large 5.36129987234780 + 17.2169265964957 split increased to 2 itime 684676 + itsplit 1 + acceleration/energy drift too large 3.61526778906949 + 11.9593052719647 split increased to 2 itime 684919 + itsplit 1 +Momenta zeroed out, time 136999.80 + acceleration/energy drift too large 5.86728309688999 + 12.5930332890273 split increased to 2 itime 685021 + itsplit 1 + acceleration/energy drift too large 4.81072375160364 + 20.6300901046591 split increased to 2 itime 685256 + itsplit 1 +Momenta zeroed out, time 137199.80 +Momenta zeroed out, time 137399.80 +Momenta zeroed out, time 137599.80 + acceleration/energy drift too large 4.80288683067402 + 27.0072520250606 split increased to 2 itime 688607 + itsplit 1 +Momenta zeroed out, time 137799.80 + acceleration/energy drift too large 2.45674073646763 + 14.0814654954791 split increased to 2 itime 689130 + itsplit 1 +Velocities reset to random values, time 137999.80 +Momenta zeroed out, time 137999.80 + acceleration/energy drift too large 2.38513201090311 + 12.3761322543406 split increased to 2 itime 690506 + itsplit 1 +Momenta zeroed out, time 138199.80 +Momenta zeroed out, time 138399.80 + acceleration/energy drift too large 6.95972464020457 + 25.0335918181826 split increased to 2 itime 692121 + itsplit 1 + acceleration/energy drift too large 7.11641508426518 + 19.4959181613674 split increased to 2 itime 692257 + itsplit 1 + acceleration/energy drift too large 5.78136691193248 + 18.2855341250439 split increased to 2 itime 692886 + itsplit 1 +Momenta zeroed out, time 138599.80 +Momenta zeroed out, time 138799.80 + acceleration/energy drift too large 8.50663705352322 + 20.0809282249995 split increased to 2 itime 694081 + itsplit 1 +Momenta zeroed out, time 138999.80 + acceleration/energy drift too large 2.53915607888903 + 12.5631711155568 split increased to 2 itime 695740 + itsplit 1 +Momenta zeroed out, time 139199.80 + acceleration/energy drift too large 4.00025219546111 + 13.0314341771569 split increased to 2 itime 696163 + itsplit 1 + acceleration/energy drift too large 4.90393217300103 + 22.5495742810317 split increased to 2 itime 696210 + itsplit 1 + acceleration/energy drift too large 4.95858958777199 + 13.1816598252251 split increased to 2 itime 696238 + itsplit 1 +Momenta zeroed out, time 139399.80 +Momenta zeroed out, time 139599.80 +Momenta zeroed out, time 139799.80 + acceleration/energy drift too large 7.67950424298838 + 15.5192165898847 split increased to 2 itime 699091 + itsplit 1 + acceleration/energy drift too large 2.77032140264055 + 14.4319494753145 split increased to 2 itime 699291 + itsplit 1 + acceleration/energy drift too large 3.01625936485930 + 12.1756249268282 split increased to 2 itime 699847 + itsplit 1 + acceleration/energy drift too large 4.36372367040195 + 15.2114481318562 split increased to 2 itime 699933 + itsplit 1 +Velocities reset to random values, time 139999.80 +Momenta zeroed out, time 139999.80 + acceleration/energy drift too large 3.09067669690093 + 10.1765750137061 split increased to 2 itime 700397 + itsplit 1 + acceleration/energy drift too large 3.04051818923551 + 10.0415715217405 split increased to 2 itime 700406 + itsplit 1 +Momenta zeroed out, time 140199.80 + acceleration/energy drift too large 6.82147505862867 + 20.7228856485069 split increased to 2 itime 701345 + itsplit 1 +Momenta zeroed out, time 140399.80 + acceleration/energy drift too large 2.95296092975204 + 10.0398620400417 split increased to 2 itime 702489 + itsplit 1 + acceleration/energy drift too large 4.12880409752738 + 21.6544023179304 split increased to 2 itime 702492 + itsplit 1 + acceleration/energy drift too large 4.79006175265936 + 11.6744105700854 split increased to 2 itime 702944 + itsplit 1 +Momenta zeroed out, time 140599.80 + acceleration/energy drift too large 7.04095715131672 + 23.7939556297141 split increased to 2 itime 703100 + itsplit 1 + acceleration/energy drift too large 2.43473115765837 + 11.5885929181386 split increased to 2 itime 703591 + itsplit 1 + acceleration/energy drift too large 4.17012350796646 + 13.0219698064919 split increased to 2 itime 703878 + itsplit 1 + acceleration/energy drift too large 3.10715979149207 + 10.6356341191880 split increased to 2 itime 703897 + itsplit 1 +Momenta zeroed out, time 140799.80 +Momenta zeroed out, time 140999.80 + acceleration/energy drift too large 5.49644562189866 + 16.7181199246808 split increased to 2 itime 705096 + itsplit 1 + acceleration/energy drift too large 8.87781246917108 + 41.6050761900195 split increased to 2 itime 705178 + itsplit 1 + acceleration/energy drift too large 5.15233008869255 + 13.5255629115622 split increased to 2 itime 705278 + itsplit 1 + acceleration/energy drift too large 3.92590933571954 + 18.3595810105118 split increased to 2 itime 705394 + itsplit 1 +Momenta zeroed out, time 141199.80 +Momenta zeroed out, time 141399.80 + acceleration/energy drift too large 3.12302224083010 + 14.5133046652921 split increased to 2 itime 707188 + itsplit 1 + acceleration/energy drift too large 4.43866796980942 + 12.5783494303523 split increased to 2 itime 707430 + itsplit 1 +Momenta zeroed out, time 141599.80 + acceleration/energy drift too large 6.52048287650838 + 13.9439284329065 split increased to 2 itime 708736 + itsplit 1 +Momenta zeroed out, time 141799.80 + acceleration/energy drift too large 12.7473485108242 + 85.5524106375180 split increased to 2 itime 709156 + itsplit 1 + acceleration/energy drift too large 2.83903584908728 + 10.7625575114752 split increased to 2 itime 709396 + itsplit 1 +Velocities reset to random values, time 141999.80 +Momenta zeroed out, time 141999.80 +Momenta zeroed out, time 142199.80 + acceleration/energy drift too large 5.71521194317633 + 17.6646222685754 split increased to 2 itime 711152 + itsplit 1 +Momenta zeroed out, time 142399.80 + acceleration/energy drift too large 2.55165247644211 + 16.9594711579624 split increased to 2 itime 712014 + itsplit 1 + acceleration/energy drift too large 5.68167893279061 + 10.7551842879542 split increased to 2 itime 712185 + itsplit 1 + acceleration/energy drift too large 5.35463918744730 + 28.2385856191345 split increased to 2 itime 712937 + itsplit 1 +Momenta zeroed out, time 142599.80 + acceleration/energy drift too large 4.69091547284338 + 12.8064942616426 split increased to 2 itime 713351 + itsplit 1 + acceleration/energy drift too large 9.95304772632029 + 30.2387296546419 split increased to 2 itime 713369 + itsplit 1 + acceleration/energy drift too large 4.02962927693713 + 13.3890920553665 split increased to 2 itime 713503 + itsplit 1 + acceleration/energy drift too large 5.44217380067201 + 30.3519155067331 split increased to 2 itime 713758 + itsplit 1 +Momenta zeroed out, time 142799.80 + acceleration/energy drift too large 4.89159299428466 + 13.1336861487285 split increased to 2 itime 714437 + itsplit 1 +Momenta zeroed out, time 142999.80 + acceleration/energy drift too large 8.78594495258571 + 22.0142057773208 split increased to 2 itime 715274 + itsplit 1 + acceleration/energy drift too large 5.34564997817948 + 14.7913992532728 split increased to 2 itime 715715 + itsplit 1 + acceleration/energy drift too large 4.71468710223228 + 15.4002584001328 split increased to 2 itime 715764 + itsplit 1 +Momenta zeroed out, time 143199.80 + acceleration/energy drift too large 6.31903153662476 + 16.3436481247751 split increased to 2 itime 716557 + itsplit 1 +Momenta zeroed out, time 143399.80 +Momenta zeroed out, time 143599.80 + acceleration/energy drift too large 4.25149218401649 + 14.2590582999383 split increased to 2 itime 718437 + itsplit 1 +Momenta zeroed out, time 143799.80 + acceleration/energy drift too large 6.36974461215317 + 16.6253040990708 split increased to 2 itime 719254 + itsplit 1 +Velocities reset to random values, time 143999.80 +Momenta zeroed out, time 143999.80 + acceleration/energy drift too large 7.01175775487687 + 26.5021061036257 split increased to 2 itime 720373 + itsplit 1 +Momenta zeroed out, time 144199.80 + acceleration/energy drift too large 6.46004588592044 + 14.2064841401217 split increased to 2 itime 721143 + itsplit 1 +Momenta zeroed out, time 144399.80 +Momenta zeroed out, time 144599.80 + acceleration/energy drift too large 8.16548299985682 + 33.9236251521094 split increased to 2 itime 723061 + itsplit 1 + acceleration/energy drift too large 4.37153846480502 + 11.1477714833544 split increased to 2 itime 723727 + itsplit 1 +Momenta zeroed out, time 144799.80 +Momenta zeroed out, time 144999.80 +Momenta zeroed out, time 145199.80 + acceleration/energy drift too large 4.35829282526678 + 10.9157855779870 split increased to 2 itime 726555 + itsplit 1 +Momenta zeroed out, time 145399.80 + acceleration/energy drift too large 8.66281275773183 + 35.5032372500975 split increased to 2 itime 727135 + itsplit 1 + acceleration/energy drift too large 1.47899079976310 + 10.2744903509271 split increased to 2 itime 727785 + itsplit 1 +Momenta zeroed out, time 145599.80 +Momenta zeroed out, time 145799.80 + acceleration/energy drift too large 8.81928639518561 + 33.5700377638198 split increased to 2 itime 729010 + itsplit 1 + acceleration/energy drift too large 6.95720974092460 + 31.9201203557716 split increased to 2 itime 729497 + itsplit 1 + acceleration/energy drift too large 5.84545865772064 + 26.3128041175394 split increased to 2 itime 729692 + itsplit 1 +Velocities reset to random values, time 145999.80 +Momenta zeroed out, time 145999.80 + acceleration/energy drift too large 5.31877421174126 + 11.4465214630089 split increased to 2 itime 730149 + itsplit 1 +Momenta zeroed out, time 146199.80 + acceleration/energy drift too large 6.74310656370092 + 23.3644808646937 split increased to 2 itime 731575 + itsplit 1 +Momenta zeroed out, time 146399.80 +Momenta zeroed out, time 146599.80 +Momenta zeroed out, time 146799.80 + acceleration/energy drift too large 5.24693830459739 + 21.1554666210913 split increased to 2 itime 734066 + itsplit 1 + acceleration/energy drift too large 5.62247007568255 + 13.6005605864710 split increased to 2 itime 734716 + itsplit 1 +Momenta zeroed out, time 146999.80 + acceleration/energy drift too large 6.35492142033531 + 22.2949992819526 split increased to 2 itime 735739 + itsplit 1 +Momenta zeroed out, time 147199.80 + acceleration/energy drift too large 2.97149083206420 + 20.1039988262692 split increased to 2 itime 736180 + itsplit 1 +Momenta zeroed out, time 147399.80 + acceleration/energy drift too large 4.88260471371529 + 14.9873966726293 split increased to 2 itime 737233 + itsplit 1 + acceleration/energy drift too large 3.61117862091808 + 12.5852653420397 split increased to 2 itime 737674 + itsplit 1 + acceleration/energy drift too large 7.09130530203641 + 25.0398315717841 split increased to 2 itime 737814 + itsplit 1 +Momenta zeroed out, time 147599.80 + acceleration/energy drift too large 14.0195281413873 + 103.474883993818 split increased to 2 itime 738627 + itsplit 1 + acceleration/energy drift too large 11.8619368792834 + 57.9757945671758 split increased to 2 itime 738700 + itsplit 1 +Momenta zeroed out, time 147799.80 + acceleration/energy drift too large 3.62702061100691 + 17.1754007156313 split increased to 2 itime 739526 + itsplit 1 +Velocities reset to random values, time 147999.80 +Momenta zeroed out, time 147999.80 +Momenta zeroed out, time 148199.80 + acceleration/energy drift too large 9.80632334186519 + 52.1328418943778 split increased to 2 itime 741658 + itsplit 1 +Momenta zeroed out, time 148399.80 + acceleration/energy drift too large 5.78790209642830 + 21.9247475415994 split increased to 2 itime 742120 + itsplit 1 + acceleration/energy drift too large 4.30800748953531 + 29.6000612709772 split increased to 4 itime 742120 + itsplit 1 +Momenta zeroed out, time 148599.80 + acceleration/energy drift too large 4.30974954550138 + 10.4617044706197 split increased to 2 itime 743071 + itsplit 1 + acceleration/energy drift too large 7.80305928127649 + 16.5540625540690 split increased to 2 itime 743214 + itsplit 1 + acceleration/energy drift too large 5.51510304401816 + 16.9906776070961 split increased to 2 itime 743589 + itsplit 1 + acceleration/energy drift too large 2.07851421594359 + 14.0815926048171 split increased to 2 itime 743590 + itsplit 1 + acceleration/energy drift too large 3.70774349044161 + 17.4195927047948 split increased to 2 itime 743641 + itsplit 1 + acceleration/energy drift too large 5.03887530530326 + 12.6030853176163 split increased to 2 itime 743676 + itsplit 1 +Momenta zeroed out, time 148799.80 +Momenta zeroed out, time 148999.80 + acceleration/energy drift too large 6.39469512395291 + 13.4680588281962 split increased to 2 itime 745413 + itsplit 1 + acceleration/energy drift too large 2.91852689307000 + 16.8953984666883 split increased to 2 itime 745880 + itsplit 1 +Momenta zeroed out, time 149199.80 + acceleration/energy drift too large 3.18794780085552 + 13.3094180794320 split increased to 2 itime 746363 + itsplit 1 + acceleration/energy drift too large 7.64003061345427 + 25.9538039025861 split increased to 2 itime 746676 + itsplit 1 + acceleration/energy drift too large 5.98001209338525 + 42.6463835375328 split increased to 2 itime 746948 + itsplit 1 +Momenta zeroed out, time 149399.80 + acceleration/energy drift too large 5.26332497175200 + 13.9801864594509 split increased to 2 itime 747387 + itsplit 1 +Momenta zeroed out, time 149599.80 + acceleration/energy drift too large 3.14891927068636 + 12.4937925770495 split increased to 2 itime 748567 + itsplit 1 +Momenta zeroed out, time 149799.80 +Velocities reset to random values, time 149999.80 +Momenta zeroed out, time 149999.80 + acceleration/energy drift too large 8.61076262082803 + 29.5802083047267 split increased to 2 itime 750749 + itsplit 1 +Momenta zeroed out, time 150199.80 + acceleration/energy drift too large 2.26423434454620 + 13.3553058548376 split increased to 2 itime 751735 + itsplit 1 +Momenta zeroed out, time 150399.80 +Momenta zeroed out, time 150599.80 + acceleration/energy drift too large 4.64601678638641 + 21.1857862485401 split increased to 2 itime 753035 + itsplit 1 +Momenta zeroed out, time 150799.80 + acceleration/energy drift too large 3.97705153688211 + 13.0967842965057 split increased to 2 itime 754059 + itsplit 1 + acceleration/energy drift too large 6.59993404532983 + 19.7052241119721 split increased to 2 itime 754090 + itsplit 1 + acceleration/energy drift too large 6.62223527789440 + 14.0597561054935 split increased to 2 itime 754834 + itsplit 1 +Momenta zeroed out, time 150999.80 + acceleration/energy drift too large 4.70523463164060 + 12.3979574141389 split increased to 2 itime 755064 + itsplit 1 + acceleration/energy drift too large 5.59826371000461 + 19.9962973698119 split increased to 2 itime 755540 + itsplit 1 + acceleration/energy drift too large 5.28078840638320 + 13.0096462501994 split increased to 2 itime 755951 + itsplit 1 +Momenta zeroed out, time 151199.80 +Momenta zeroed out, time 151399.80 + acceleration/energy drift too large 6.09018992682625 + 16.3979721289059 split increased to 2 itime 757773 + itsplit 1 +Momenta zeroed out, time 151599.80 + acceleration/energy drift too large 11.2400042520961 + 47.7601961651971 split increased to 2 itime 758510 + itsplit 1 + acceleration/energy drift too large 6.41015292054805 + 15.1970903509985 split increased to 2 itime 758817 + itsplit 1 +Momenta zeroed out, time 151799.80 + acceleration/energy drift too large 1.61306526018616 + 14.3763204840916 split increased to 2 itime 759364 + itsplit 1 + acceleration/energy drift too large 4.68385893969186 + 12.9365948988651 split increased to 2 itime 759628 + itsplit 1 +Velocities reset to random values, time 151999.80 +Momenta zeroed out, time 151999.80 +Momenta zeroed out, time 152199.80 + acceleration/energy drift too large 7.41862595455613 + 36.9367560617951 split increased to 2 itime 761089 + itsplit 1 + acceleration/energy drift too large 7.58508669139541 + 16.0474756233168 split increased to 2 itime 761522 + itsplit 1 + acceleration/energy drift too large 3.64985497864849 + 17.1424304052780 split increased to 2 itime 761628 + itsplit 1 + acceleration/energy drift too large 7.25441915001961 + 19.8987295494774 split increased to 2 itime 761966 + itsplit 1 +Momenta zeroed out, time 152399.80 + acceleration/energy drift too large 3.92104010322019 + 11.8484716793372 split increased to 2 itime 762655 + itsplit 1 +Momenta zeroed out, time 152599.80 + acceleration/energy drift too large 2.43325063188491 + 13.7081997014591 split increased to 2 itime 763372 + itsplit 1 +Momenta zeroed out, time 152799.80 + acceleration/energy drift too large 8.92778536032293 + 35.0178657007017 split increased to 2 itime 764612 + itsplit 1 + acceleration/energy drift too large 6.74172317958406 + 22.0590797080616 split increased to 2 itime 764735 + itsplit 1 +Momenta zeroed out, time 152999.80 + acceleration/energy drift too large 6.51372031949608 + 19.9682340908466 split increased to 2 itime 765359 + itsplit 1 +Momenta zeroed out, time 153199.80 + acceleration/energy drift too large 7.28256977214943 + 25.3545389816984 split increased to 2 itime 766985 + itsplit 1 +Momenta zeroed out, time 153399.80 +Momenta zeroed out, time 153599.80 + acceleration/energy drift too large 4.60961344325661 + 13.4906018000942 split increased to 2 itime 768085 + itsplit 1 + acceleration/energy drift too large 7.03978472861824 + 14.8347123652884 split increased to 2 itime 768403 + itsplit 1 +Momenta zeroed out, time 153799.80 + acceleration/energy drift too large 2.61045458945064 + 10.6649845654565 split increased to 2 itime 769578 + itsplit 1 +Velocities reset to random values, time 153999.80 +Momenta zeroed out, time 153999.80 + acceleration/energy drift too large 13.7124217236995 + 82.8907968005415 split increased to 2 itime 770461 + itsplit 1 +Momenta zeroed out, time 154199.80 + acceleration/energy drift too large 6.50089311265648 + 26.9408338530993 split increased to 2 itime 771114 + itsplit 1 + acceleration/energy drift too large 5.18024098959477 + 18.1736269322175 split increased to 2 itime 771182 + itsplit 1 +Momenta zeroed out, time 154399.80 + acceleration/energy drift too large 12.5057092716371 + 81.3841619536467 split increased to 2 itime 772671 + itsplit 1 +Momenta zeroed out, time 154599.80 + acceleration/energy drift too large 5.02595861147602 + 16.8728021245090 split increased to 2 itime 773626 + itsplit 1 +Momenta zeroed out, time 154799.80 +Momenta zeroed out, time 154999.80 + acceleration/energy drift too large 5.30658670050222 + 16.7900610021346 split increased to 2 itime 775332 + itsplit 1 + acceleration/energy drift too large 9.18934130893845 + 26.0475860889120 split increased to 2 itime 775384 + itsplit 1 +Momenta zeroed out, time 155199.80 +Momenta zeroed out, time 155399.80 +Momenta zeroed out, time 155599.80 + acceleration/energy drift too large 5.07880738152168 + 14.2291584373578 split increased to 2 itime 778090 + itsplit 1 + acceleration/energy drift too large 7.55709149633342 + 36.2062524139746 split increased to 2 itime 778500 + itsplit 1 +Momenta zeroed out, time 155799.80 + acceleration/energy drift too large 4.65312651880064 + 11.4789545287775 split increased to 2 itime 779183 + itsplit 1 + acceleration/energy drift too large 4.41836213961499 + 21.7289105167042 split increased to 2 itime 779304 + itsplit 1 + acceleration/energy drift too large 2.84257070167325 + 10.7374442519630 split increased to 2 itime 779724 + itsplit 1 + acceleration/energy drift too large 7.60741420275253 + 35.4090491754716 split increased to 2 itime 779983 + itsplit 1 +Velocities reset to random values, time 155999.80 +Momenta zeroed out, time 155999.80 + acceleration/energy drift too large 4.78156765083993 + 31.1780931086475 split increased to 2 itime 780039 + itsplit 1 +Momenta zeroed out, time 156199.80 + acceleration/energy drift too large 8.25579423147202 + 13.2877116415233 split increased to 2 itime 781437 + itsplit 1 +Momenta zeroed out, time 156399.80 + acceleration/energy drift too large 3.28959644475602 + 16.7844999864807 split increased to 2 itime 782831 + itsplit 1 +Momenta zeroed out, time 156599.80 +Momenta zeroed out, time 156799.80 + acceleration/energy drift too large 6.96521894666474 + 13.4221657678576 split increased to 2 itime 784820 + itsplit 1 +Momenta zeroed out, time 156999.80 + acceleration/energy drift too large 5.79120379967610 + 10.1821690155276 split increased to 2 itime 785999 + itsplit 1 +Momenta zeroed out, time 157199.80 + acceleration/energy drift too large 3.93530415747583 + 20.9891615927411 split increased to 2 itime 786738 + itsplit 1 + acceleration/energy drift too large 8.90540068307578 + 35.4651775205298 split increased to 2 itime 786837 + itsplit 1 +Momenta zeroed out, time 157399.80 + acceleration/energy drift too large 2.37391981436358 + 13.6040983398388 split increased to 2 itime 787207 + itsplit 1 + acceleration/energy drift too large 7.16462920415428 + 19.1756199722446 split increased to 2 itime 787732 + itsplit 1 + acceleration/energy drift too large 13.7442421474801 + 83.4667002861346 split increased to 2 itime 787754 + itsplit 1 + acceleration/energy drift too large 2.90219711169005 + 15.6639323080227 split increased to 4 itime 787754 + itsplit 2 +Momenta zeroed out, time 157599.80 + acceleration/energy drift too large 4.77879520756222 + 14.4859465751230 split increased to 2 itime 788492 + itsplit 1 +Momenta zeroed out, time 157799.80 + acceleration/energy drift too large 5.51506335910711 + 19.0619327959306 split increased to 2 itime 789750 + itsplit 1 +Velocities reset to random values, time 157999.80 +Momenta zeroed out, time 157999.80 + acceleration/energy drift too large 8.87799461713702 + 32.6930543854438 split increased to 2 itime 790759 + itsplit 1 + acceleration/energy drift too large 4.21109090460635 + 17.3241926919227 split increased to 2 itime 790993 + itsplit 1 +Momenta zeroed out, time 158199.80 + acceleration/energy drift too large 5.75362671700720 + 17.6290409979188 split increased to 2 itime 791746 + itsplit 1 +Momenta zeroed out, time 158399.80 +Momenta zeroed out, time 158599.80 + acceleration/energy drift too large 5.47682976232203 + 15.8721806132992 split increased to 2 itime 793416 + itsplit 1 + acceleration/energy drift too large 4.00061519829469 + 10.3460802471011 split increased to 2 itime 793926 + itsplit 1 +Momenta zeroed out, time 158799.80 + acceleration/energy drift too large 4.59312697448701 + 12.8339432486029 split increased to 2 itime 794146 + itsplit 1 + acceleration/energy drift too large 5.39766971732632 + 13.8222706480842 split increased to 2 itime 794891 + itsplit 1 +Momenta zeroed out, time 158999.80 + acceleration/energy drift too large 4.48818203164280 + 21.7078787307891 split increased to 2 itime 795728 + itsplit 1 +Momenta zeroed out, time 159199.80 + acceleration/energy drift too large 6.63367220584147 + 13.9296427639986 split increased to 2 itime 796449 + itsplit 1 +Momenta zeroed out, time 159399.80 + acceleration/energy drift too large 8.21409366680288 + 42.2647613585067 split increased to 2 itime 797304 + itsplit 1 + acceleration/energy drift too large 7.56524863990732 + 33.0355664752293 split increased to 2 itime 797420 + itsplit 1 +Momenta zeroed out, time 159599.80 + acceleration/energy drift too large 6.49178134695032 + 18.5207614674469 split increased to 2 itime 798054 + itsplit 1 +Momenta zeroed out, time 159799.80 + acceleration/energy drift too large 4.04383768110089 + 11.5002146974609 split increased to 2 itime 799759 + itsplit 1 +Velocities reset to random values, time 159999.80 +Momenta zeroed out, time 159999.80 + acceleration/energy drift too large 7.10885989621580 + 22.8762775956701 split increased to 2 itime 800863 + itsplit 1 +Momenta zeroed out, time 160199.80 + acceleration/energy drift too large 7.29489254575027 + 24.0561383175276 split increased to 2 itime 801535 + itsplit 1 +Momenta zeroed out, time 160399.80 + acceleration/energy drift too large 6.07305414919173 + 19.6774645304407 split increased to 2 itime 802832 + itsplit 1 +Momenta zeroed out, time 160599.80 +Momenta zeroed out, time 160799.80 + acceleration/energy drift too large 2.82905247306515 + 10.1998294528365 split increased to 2 itime 804876 + itsplit 1 +Momenta zeroed out, time 160999.80 + acceleration/energy drift too large 4.87999297905980 + 16.1057080843411 split increased to 2 itime 805023 + itsplit 1 + acceleration/energy drift too large 3.20562522445271 + 11.3717236768011 split increased to 2 itime 805763 + itsplit 1 +Momenta zeroed out, time 161199.80 + acceleration/energy drift too large 4.25724696414339 + 21.4928421867101 split increased to 2 itime 806522 + itsplit 1 +Momenta zeroed out, time 161399.80 +Momenta zeroed out, time 161599.80 + acceleration/energy drift too large 3.07814538001794 + 12.3942443126360 split increased to 2 itime 808842 + itsplit 1 +Momenta zeroed out, time 161799.80 +Velocities reset to random values, time 161999.80 +Momenta zeroed out, time 161999.80 + acceleration/energy drift too large 2.50815596689973 + 12.9072514474293 split increased to 2 itime 810184 + itsplit 1 + acceleration/energy drift too large 5.35521356585606 + 19.1949290495918 split increased to 2 itime 810403 + itsplit 1 + acceleration/energy drift too large 3.80225939903928 + 10.2434680236702 split increased to 2 itime 810404 + itsplit 1 + acceleration/energy drift too large 4.33862610056403 + 14.8925166050252 split increased to 2 itime 810460 + itsplit 1 +Momenta zeroed out, time 162199.80 +Momenta zeroed out, time 162399.80 + acceleration/energy drift too large 10.6040672359036 + 36.5361185330867 split increased to 2 itime 812565 + itsplit 1 + acceleration/energy drift too large 3.05471642762930 + 30.3966010264804 split increased to 2 itime 812566 + itsplit 1 +Momenta zeroed out, time 162599.80 + acceleration/energy drift too large 4.74895726690251 + 10.6350510257846 split increased to 2 itime 813165 + itsplit 1 + acceleration/energy drift too large 10.2545242149805 + 35.1989620264935 split increased to 2 itime 813250 + itsplit 1 + acceleration/energy drift too large 4.04360844232443 + 12.8060094518726 split increased to 2 itime 813746 + itsplit 1 + acceleration/energy drift too large 7.72586826289679 + 53.0188887012818 split increased to 2 itime 813760 + itsplit 1 + acceleration/energy drift too large 3.80475249033298 + 12.2394704818614 split increased to 2 itime 813779 + itsplit 1 + acceleration/energy drift too large 10.9446903323959 + 46.8033792080474 split increased to 2 itime 813956 + itsplit 1 +Momenta zeroed out, time 162799.80 + acceleration/energy drift too large 6.25151622007267 + 13.5002336505512 split increased to 2 itime 814255 + itsplit 1 + acceleration/energy drift too large 6.56704315702419 + 14.5056430764524 split increased to 2 itime 814326 + itsplit 1 + acceleration/energy drift too large 2.88587733096814 + 16.6116501478525 split increased to 2 itime 814857 + itsplit 1 +Momenta zeroed out, time 162999.80 + acceleration/energy drift too large 3.00514616920034 + 19.5005326530316 split increased to 2 itime 815496 + itsplit 1 + acceleration/energy drift too large 7.43998372294277 + 23.4012249445833 split increased to 2 itime 815696 + itsplit 1 +Momenta zeroed out, time 163199.80 + acceleration/energy drift too large 4.44249393367043 + 10.5591678941288 split increased to 2 itime 816708 + itsplit 1 +Momenta zeroed out, time 163399.80 +Momenta zeroed out, time 163599.80 + acceleration/energy drift too large 7.09593537684837 + 16.2400743043440 split increased to 2 itime 818967 + itsplit 1 +Momenta zeroed out, time 163799.80 +Velocities reset to random values, time 163999.80 +Momenta zeroed out, time 163999.80 +Momenta zeroed out, time 164199.80 + acceleration/energy drift too large 5.11128374110905 + 23.1962064639143 split increased to 2 itime 821781 + itsplit 1 +Momenta zeroed out, time 164399.80 + acceleration/energy drift too large 6.27228657462545 + 34.6175467421407 split increased to 2 itime 822672 + itsplit 1 + acceleration/energy drift too large 8.45535684510112 + 27.2891245889989 split increased to 2 itime 822746 + itsplit 1 +Momenta zeroed out, time 164599.80 + acceleration/energy drift too large 4.78757702887532 + 10.2939660845274 split increased to 2 itime 823257 + itsplit 1 + acceleration/energy drift too large 2.22259157117461 + 12.5498909162752 split increased to 2 itime 823545 + itsplit 1 + acceleration/energy drift too large 5.51303328530501 + 12.0268579869936 split increased to 2 itime 823778 + itsplit 1 +Momenta zeroed out, time 164799.80 +Momenta zeroed out, time 164999.80 + acceleration/energy drift too large 3.18456798652965 + 22.7087761273562 split increased to 2 itime 825755 + itsplit 1 +Momenta zeroed out, time 165199.80 +Momenta zeroed out, time 165399.80 + acceleration/energy drift too large 9.23215739331822 + 49.5537546451560 split increased to 2 itime 827127 + itsplit 1 + acceleration/energy drift too large 8.15712177409946 + 32.8879732163352 split increased to 2 itime 827217 + itsplit 1 + acceleration/energy drift too large 5.90299151218772 + 18.9422464582027 split increased to 2 itime 827331 + itsplit 1 +Momenta zeroed out, time 165599.80 + acceleration/energy drift too large 2.90669762842560 + 17.7473781828342 split increased to 2 itime 828779 + itsplit 1 +Momenta zeroed out, time 165799.80 +Velocities reset to random values, time 165999.80 +Momenta zeroed out, time 165999.80 + acceleration/energy drift too large 5.14186840035711 + 20.0562256890705 split increased to 2 itime 830175 + itsplit 1 +Momenta zeroed out, time 166199.80 +Momenta zeroed out, time 166399.80 +Momenta zeroed out, time 166599.80 + acceleration/energy drift too large 4.39004272585714 + 20.7332897114611 split increased to 2 itime 833032 + itsplit 1 + acceleration/energy drift too large 2.80519168524441 + 16.6033163122921 split increased to 2 itime 833245 + itsplit 1 + acceleration/energy drift too large 6.99481461205491 + 24.9290819826888 split increased to 2 itime 833667 + itsplit 1 + acceleration/energy drift too large 3.03404586949714 + 13.2085134916513 split increased to 2 itime 833934 + itsplit 1 +Momenta zeroed out, time 166799.80 + acceleration/energy drift too large 3.12226244612978 + 15.8072916753300 split increased to 2 itime 834486 + itsplit 1 + acceleration/energy drift too large 2.50961874408251 + 11.3242028111339 split increased to 2 itime 834780 + itsplit 1 +Momenta zeroed out, time 166999.80 + acceleration/energy drift too large 3.34565627956108 + 10.0716750452993 split increased to 2 itime 835836 + itsplit 1 +Momenta zeroed out, time 167199.80 + acceleration/energy drift too large 2.07251663538638 + 12.3601012850710 split increased to 2 itime 836221 + itsplit 1 + acceleration/energy drift too large 5.24346071142514 + 11.1271669689237 split increased to 2 itime 836564 + itsplit 1 +Momenta zeroed out, time 167399.80 + acceleration/energy drift too large 2.57211788610123 + 18.1235669494530 split increased to 2 itime 837070 + itsplit 1 + acceleration/energy drift too large 1.78706039316529 + 10.1390550738529 split increased to 2 itime 837777 + itsplit 1 +Momenta zeroed out, time 167599.80 +Momenta zeroed out, time 167799.80 +Velocities reset to random values, time 167999.80 +Momenta zeroed out, time 167999.80 +Momenta zeroed out, time 168199.80 +Momenta zeroed out, time 168399.80 + acceleration/energy drift too large 4.94781481513922 + 14.0541279632905 split increased to 2 itime 842086 + itsplit 1 + acceleration/energy drift too large 10.1626824201074 + 43.0405894036764 split increased to 2 itime 842134 + itsplit 1 + acceleration/energy drift too large 1.82160772872404 + 11.7922927858316 split increased to 2 itime 842135 + itsplit 1 +Momenta zeroed out, time 168599.80 + acceleration/energy drift too large 12.2688235527007 + 59.8078290887748 split increased to 2 itime 843439 + itsplit 1 + acceleration/energy drift too large 10.1306613442590 + 63.8863361864159 split increased to 2 itime 843542 + itsplit 1 +Momenta zeroed out, time 168799.80 + acceleration/energy drift too large 4.29997733975226 + 12.0189662002743 split increased to 2 itime 844297 + itsplit 1 + acceleration/energy drift too large 12.4889289990052 + 55.1970762228312 split increased to 2 itime 844848 + itsplit 1 +Momenta zeroed out, time 168999.80 + acceleration/energy drift too large 4.86601044399645 + 14.1904182358619 split increased to 2 itime 845760 + itsplit 1 +Momenta zeroed out, time 169199.80 +Momenta zeroed out, time 169399.80 + acceleration/energy drift too large 5.22288360278741 + 30.4834819468499 split increased to 2 itime 847557 + itsplit 1 + acceleration/energy drift too large 9.38476339977002 + 27.1121043424311 split increased to 2 itime 847707 + itsplit 1 +Momenta zeroed out, time 169599.80 + acceleration/energy drift too large 4.93689828687419 + 14.2065498122056 split increased to 2 itime 848969 + itsplit 1 +Momenta zeroed out, time 169799.80 +Velocities reset to random values, time 169999.80 +Momenta zeroed out, time 169999.80 + acceleration/energy drift too large 4.57476715139128 + 10.5853985974727 split increased to 2 itime 850390 + itsplit 1 +Momenta zeroed out, time 170199.80 +Momenta zeroed out, time 170399.80 + acceleration/energy drift too large 5.16800290215073 + 13.2775154578889 split increased to 2 itime 852292 + itsplit 1 + acceleration/energy drift too large 5.62758511321040 + 19.6071010424139 split increased to 2 itime 852521 + itsplit 1 +Momenta zeroed out, time 170599.80 + acceleration/energy drift too large 2.51973371317705 + 12.1764371025935 split increased to 2 itime 853093 + itsplit 1 +Momenta zeroed out, time 170799.80 + acceleration/energy drift too large 1.90500120572380 + 11.4421357727941 split increased to 2 itime 854089 + itsplit 1 +Momenta zeroed out, time 170999.80 + acceleration/energy drift too large 5.04520463926812 + 15.5701203978122 split increased to 2 itime 855526 + itsplit 1 + acceleration/energy drift too large 2.95902924845058 + 19.3489379767403 split increased to 2 itime 855603 + itsplit 1 + acceleration/energy drift too large 4.79691289417406 + 14.8287983407660 split increased to 2 itime 855693 + itsplit 1 + acceleration/energy drift too large 4.56429339231762 + 12.7778482983714 split increased to 2 itime 855792 + itsplit 1 +Momenta zeroed out, time 171199.80 +Momenta zeroed out, time 171399.80 + acceleration/energy drift too large 6.64910791842539 + 20.4535480770140 split increased to 2 itime 857154 + itsplit 1 + acceleration/energy drift too large 4.67426472377819 + 11.4861581432962 split increased to 2 itime 857212 + itsplit 1 + acceleration/energy drift too large 3.67858396246159 + 13.9512404705957 split increased to 2 itime 857530 + itsplit 1 + acceleration/energy drift too large 5.47923300132068 + 32.9810836333243 split increased to 2 itime 857954 + itsplit 1 +Momenta zeroed out, time 171599.80 + acceleration/energy drift too large 3.20551630024737 + 15.5592144853844 split increased to 2 itime 858222 + itsplit 1 + acceleration/energy drift too large 1.98999353327743 + 10.4996546688364 split increased to 2 itime 858270 + itsplit 1 + acceleration/energy drift too large 6.26331117460904 + 28.6184446093683 split increased to 2 itime 858873 + itsplit 1 +Momenta zeroed out, time 171799.80 + acceleration/energy drift too large 4.88907324204860 + 16.0597129354702 split increased to 2 itime 859466 + itsplit 1 + acceleration/energy drift too large 3.49110788669623 + 21.5495802247277 split increased to 2 itime 859550 + itsplit 1 + acceleration/energy drift too large 3.86546282223490 + 10.0315808366759 split increased to 2 itime 859558 + itsplit 1 + acceleration/energy drift too large 3.63671824819724 + 10.9668635682316 split increased to 2 itime 859617 + itsplit 1 + acceleration/energy drift too large 3.66743974886680 + 12.1882728184515 split increased to 2 itime 859621 + itsplit 1 + acceleration/energy drift too large 3.41364248570289 + 10.0738693383884 split increased to 2 itime 859623 + itsplit 1 + acceleration/energy drift too large 1.46384912997050 + 11.8222880322311 split increased to 2 itime 859625 + itsplit 1 + acceleration/energy drift too large 3.67798446889047 + 17.6114535414738 split increased to 2 itime 859626 + itsplit 1 + acceleration/energy drift too large 2.08198427012014 + 11.0486600502897 split increased to 2 itime 859627 + itsplit 1 + acceleration/energy drift too large 3.40263522545876 + 22.8634109747097 split increased to 2 itime 859628 + itsplit 1 + acceleration/energy drift too large 2.77824142643557 + 17.3937202837218 split increased to 2 itime 859633 + itsplit 1 + acceleration/energy drift too large 3.69206937544675 + 11.2183860197902 split increased to 2 itime 859634 + itsplit 1 + acceleration/energy drift too large 3.31055161347717 + 13.6218606555562 split increased to 2 itime 859637 + itsplit 1 + acceleration/energy drift too large 6.08881964112435 + 15.6976301004106 split increased to 2 itime 859639 + itsplit 1 + acceleration/energy drift too large 3.97803387022885 + 19.1211005650434 split increased to 2 itime 859640 + itsplit 1 + acceleration/energy drift too large 3.57849932821557 + 14.9300922531199 split increased to 2 itime 859645 + itsplit 1 + acceleration/energy drift too large 3.21836166996673 + 11.7222244231065 split increased to 2 itime 859647 + itsplit 1 + acceleration/energy drift too large 3.63362809271455 + 21.4802040451924 split increased to 2 itime 859648 + itsplit 1 + acceleration/energy drift too large 4.17892522680584 + 11.9054149529683 split increased to 2 itime 859651 + itsplit 1 + acceleration/energy drift too large 3.18661588117334 + 22.8678027624297 split increased to 2 itime 859652 + itsplit 1 + acceleration/energy drift too large 3.68727007533183 + 12.1908539337473 split increased to 2 itime 859654 + itsplit 1 + acceleration/energy drift too large 4.20017559034692 + 11.8103136842031 split increased to 2 itime 859729 + itsplit 1 +Velocities reset to random values, time 171999.80 +Momenta zeroed out, time 171999.80 +Momenta zeroed out, time 172199.80 + acceleration/energy drift too large 6.88015757132122 + 16.0655540855176 split increased to 2 itime 861919 + itsplit 1 +Momenta zeroed out, time 172399.80 +Momenta zeroed out, time 172599.80 + acceleration/energy drift too large 4.01924944761480 + 11.7741634109896 split increased to 2 itime 863102 + itsplit 1 +Momenta zeroed out, time 172799.80 +Momenta zeroed out, time 172999.80 + acceleration/energy drift too large 7.02028838696509 + 34.7813250620385 split increased to 2 itime 865755 + itsplit 1 +Momenta zeroed out, time 173199.80 + acceleration/energy drift too large 7.15488997832287 + 17.7351173159760 split increased to 2 itime 866134 + itsplit 1 + acceleration/energy drift too large 9.47672310519700 + 24.2752247844069 split increased to 2 itime 866384 + itsplit 1 +Momenta zeroed out, time 173399.80 + acceleration/energy drift too large 5.12042423756408 + 11.5783808643254 split increased to 2 itime 867034 + itsplit 1 + acceleration/energy drift too large 6.03983467547865 + 12.9449641182573 split increased to 2 itime 867140 + itsplit 1 + acceleration/energy drift too large 4.34363931678966 + 11.6663570035669 split increased to 2 itime 867759 + itsplit 1 +Momenta zeroed out, time 173599.80 +Momenta zeroed out, time 173799.80 + acceleration/energy drift too large 7.61275659805310 + 35.0988037997848 split increased to 2 itime 869313 + itsplit 1 + acceleration/energy drift too large 4.50485309175526 + 14.1086371941567 split increased to 2 itime 869740 + itsplit 1 +Velocities reset to random values, time 173999.80 +Momenta zeroed out, time 173999.80 + acceleration/energy drift too large 6.48803571282635 + 22.9032154353680 split increased to 2 itime 870689 + itsplit 1 +Momenta zeroed out, time 174199.80 +Momenta zeroed out, time 174399.80 + acceleration/energy drift too large 4.61379958488156 + 12.4911958239469 split increased to 2 itime 872691 + itsplit 1 + acceleration/energy drift too large 5.25620691009543 + 29.1496577949787 split increased to 2 itime 872704 + itsplit 1 +Momenta zeroed out, time 174599.80 + acceleration/energy drift too large 7.01355845534734 + 23.3858100923303 split increased to 2 itime 873464 + itsplit 1 +Momenta zeroed out, time 174799.80 +Momenta zeroed out, time 174999.80 + acceleration/energy drift too large 12.5039767173893 + 75.9643904366331 split increased to 2 itime 875000 + itsplit 1 + acceleration/energy drift too large 12.1635756878394 + 73.4927875430737 split increased to 2 itime 875997 + itsplit 1 +Momenta zeroed out, time 175199.80 + acceleration/energy drift too large 4.77166088298411 + 13.0801578115872 split increased to 2 itime 876866 + itsplit 1 +Momenta zeroed out, time 175399.80 +Momenta zeroed out, time 175599.80 + acceleration/energy drift too large 3.41615870123598 + 22.4401610811292 split increased to 2 itime 878998 + itsplit 1 +Momenta zeroed out, time 175799.80 +Velocities reset to random values, time 175999.80 +Momenta zeroed out, time 175999.80 + acceleration/energy drift too large 5.79549754437502 + 25.8516877490787 split increased to 2 itime 880216 + itsplit 1 + acceleration/energy drift too large 9.47042167264612 + 27.6780032116133 split increased to 2 itime 880789 + itsplit 1 +Momenta zeroed out, time 176199.80 + acceleration/energy drift too large 5.30539959766666 + 12.8700501146061 split increased to 2 itime 881108 + itsplit 1 + acceleration/energy drift too large 3.75136090659825 + 19.8422339988068 split increased to 2 itime 881245 + itsplit 1 + acceleration/energy drift too large 2.63936635875431 + 16.8696429936899 split increased to 2 itime 881526 + itsplit 1 + acceleration/energy drift too large 9.29469903738480 + 27.8235765023175 split increased to 2 itime 881962 + itsplit 1 +Momenta zeroed out, time 176399.80 +Momenta zeroed out, time 176599.80 + acceleration/energy drift too large 3.82667207729723 + 17.5191236395723 split increased to 2 itime 883303 + itsplit 1 +Momenta zeroed out, time 176799.80 + acceleration/energy drift too large 10.0063552786840 + 61.9778498733859 split increased to 2 itime 884630 + itsplit 1 +Momenta zeroed out, time 176999.80 + acceleration/energy drift too large 8.16184147107745 + 31.3141598446434 split increased to 2 itime 885499 + itsplit 1 + acceleration/energy drift too large 4.29232068259393 + 25.5125468520921 split increased to 2 itime 885530 + itsplit 1 + acceleration/energy drift too large 7.47171196499615 + 17.4331912523121 split increased to 2 itime 885787 + itsplit 1 +Momenta zeroed out, time 177199.80 +Momenta zeroed out, time 177399.80 + acceleration/energy drift too large 10.5382593188754 + 48.6878260304506 split increased to 2 itime 887235 + itsplit 1 + acceleration/energy drift too large 2.43844117335497 + 10.6222972594643 split increased to 4 itime 887235 + itsplit 2 + acceleration/energy drift too large 2.79187429645863 + 14.1761316293107 split increased to 2 itime 887278 + itsplit 1 + acceleration/energy drift too large 9.93672844085552 + 52.0226363845305 split increased to 2 itime 887549 + itsplit 1 +Momenta zeroed out, time 177599.80 +Momenta zeroed out, time 177799.80 + acceleration/energy drift too large 2.71486812130619 + 14.5429911794829 split increased to 2 itime 889612 + itsplit 1 + acceleration/energy drift too large 3.69788419087246 + 10.2048583026770 split increased to 2 itime 889703 + itsplit 1 +Velocities reset to random values, time 177999.80 +Momenta zeroed out, time 177999.80 +Momenta zeroed out, time 178199.80 +Momenta zeroed out, time 178399.80 +Momenta zeroed out, time 178599.80 + acceleration/energy drift too large 5.55712402822622 + 17.6372445616124 split increased to 2 itime 893107 + itsplit 1 + acceleration/energy drift too large 3.71539262447887 + 12.9878092487651 split increased to 2 itime 893208 + itsplit 1 + acceleration/energy drift too large 8.56725138292501 + 33.4851991121084 split increased to 2 itime 893599 + itsplit 1 +Momenta zeroed out, time 178799.80 + acceleration/energy drift too large 4.41219259257403 + 13.6417201318054 split increased to 2 itime 894823 + itsplit 1 +Momenta zeroed out, time 178999.80 +Momenta zeroed out, time 179199.80 + acceleration/energy drift too large 2.98607440858387 + 13.7950656519072 split increased to 2 itime 896010 + itsplit 1 + acceleration/energy drift too large 2.10903097319005 + 10.9795725271478 split increased to 2 itime 896105 + itsplit 1 + acceleration/energy drift too large 3.00809252453151 + 22.0635889300478 split increased to 2 itime 896424 + itsplit 1 + acceleration/energy drift too large 5.31351757849571 + 13.1380129248481 split increased to 2 itime 896988 + itsplit 1 +Momenta zeroed out, time 179399.80 + acceleration/energy drift too large 4.73562670572133 + 12.2195342827030 split increased to 2 itime 897119 + itsplit 1 +Momenta zeroed out, time 179599.80 +Momenta zeroed out, time 179799.80 + acceleration/energy drift too large 6.41211165160518 + 22.6860904296959 split increased to 2 itime 899368 + itsplit 1 + acceleration/energy drift too large 4.28452870913643 + 11.5535729985769 split increased to 2 itime 899443 + itsplit 1 + acceleration/energy drift too large 2.81292550132238 + 13.7627974504181 split increased to 2 itime 899887 + itsplit 1 +Velocities reset to random values, time 179999.80 +Momenta zeroed out, time 179999.80 + acceleration/energy drift too large 3.32785482798570 + 10.1511770204396 split increased to 2 itime 900032 + itsplit 1 + acceleration/energy drift too large 5.36622821284762 + 10.8783264810865 split increased to 2 itime 900604 + itsplit 1 + acceleration/energy drift too large 5.76627785285488 + 24.4761979681224 split increased to 2 itime 900651 + itsplit 1 + acceleration/energy drift too large 5.94819513456232 + 14.6238010352010 split increased to 2 itime 900961 + itsplit 1 +Momenta zeroed out, time 180199.80 + acceleration/energy drift too large 3.53637863773025 + 15.1837803391325 split increased to 2 itime 901778 + itsplit 1 +Momenta zeroed out, time 180399.80 + acceleration/energy drift too large 3.08263635281743 + 10.2751694742250 split increased to 2 itime 902429 + itsplit 1 +Momenta zeroed out, time 180599.80 + acceleration/energy drift too large 3.84664413715820 + 12.4469843491998 split increased to 2 itime 903084 + itsplit 1 + acceleration/energy drift too large 4.90048521575989 + 24.8852315845775 split increased to 2 itime 903133 + itsplit 1 + acceleration/energy drift too large 4.21287607371152 + 26.6677949221383 split increased to 2 itime 903235 + itsplit 1 +Momenta zeroed out, time 180799.80 + acceleration/energy drift too large 6.41434421793315 + 24.9871130230472 split increased to 2 itime 904598 + itsplit 1 +Momenta zeroed out, time 180999.80 + acceleration/energy drift too large 15.7403162812208 + 106.755432117740 split increased to 2 itime 905302 + itsplit 1 + acceleration/energy drift too large 4.09622878991664 + 27.7544081895660 split increased to 4 itime 905302 + itsplit 2 +Momenta zeroed out, time 181199.80 + acceleration/energy drift too large 10.6858564702767 + 49.9094614001433 split increased to 2 itime 906429 + itsplit 1 +Momenta zeroed out, time 181399.80 + acceleration/energy drift too large 2.37174698433456 + 16.7358982882579 split increased to 2 itime 907548 + itsplit 1 +Momenta zeroed out, time 181599.80 + acceleration/energy drift too large 9.52972026971528 + 44.7701595392482 split increased to 2 itime 908731 + itsplit 1 +Momenta zeroed out, time 181799.80 + acceleration/energy drift too large 7.30450451128479 + 22.6860035744300 split increased to 2 itime 909364 + itsplit 1 +Velocities reset to random values, time 181999.80 +Momenta zeroed out, time 181999.80 +Momenta zeroed out, time 182199.80 +Momenta zeroed out, time 182399.80 +Momenta zeroed out, time 182599.80 +Momenta zeroed out, time 182799.80 + acceleration/energy drift too large 6.96439383727287 + 15.8291634481834 split increased to 2 itime 914222 + itsplit 1 + acceleration/energy drift too large 4.92121136007394 + 19.6566491258450 split increased to 2 itime 914734 + itsplit 1 +Momenta zeroed out, time 182999.80 +Momenta zeroed out, time 183199.80 +Momenta zeroed out, time 183399.80 + acceleration/energy drift too large 2.36847094279546 + 14.5381361408168 split increased to 2 itime 917619 + itsplit 1 + acceleration/energy drift too large 5.82825521002870 + 13.8919952556501 split increased to 2 itime 917747 + itsplit 1 +Momenta zeroed out, time 183599.80 +Momenta zeroed out, time 183799.80 + acceleration/energy drift too large 11.9695289691605 + 51.3727634798899 split increased to 2 itime 919634 + itsplit 1 + acceleration/energy drift too large 2.61096486168619 + 14.3276406562406 split increased to 2 itime 919696 + itsplit 1 +Velocities reset to random values, time 183999.80 +Momenta zeroed out, time 183999.80 + acceleration/energy drift too large 5.53967236190842 + 25.6553972343382 split increased to 2 itime 920700 + itsplit 1 +Momenta zeroed out, time 184199.80 + acceleration/energy drift too large 4.89766658657310 + 15.4836503997742 split increased to 2 itime 921146 + itsplit 1 + acceleration/energy drift too large 2.51274608487153 + 10.1403843842748 split increased to 2 itime 921147 + itsplit 1 + acceleration/energy drift too large 3.97578568418437 + 13.1375381738676 split increased to 2 itime 921521 + itsplit 1 + acceleration/energy drift too large 6.69322854146505 + 29.4224590283004 split increased to 2 itime 921579 + itsplit 1 + acceleration/energy drift too large 5.49965997166554 + 34.2036834640544 split increased to 2 itime 921939 + itsplit 1 +Momenta zeroed out, time 184399.80 +Momenta zeroed out, time 184599.80 + acceleration/energy drift too large 5.83791819283525 + 27.4277595928786 split increased to 2 itime 923469 + itsplit 1 +Momenta zeroed out, time 184799.80 +Momenta zeroed out, time 184999.80 + acceleration/energy drift too large 10.0699811357364 + 43.3581322518822 split increased to 2 itime 925277 + itsplit 1 + acceleration/energy drift too large 5.39699441679612 + 10.2077030259139 split increased to 2 itime 925278 + itsplit 1 +Momenta zeroed out, time 185199.80 + acceleration/energy drift too large 4.68400231074275 + 15.2708228138421 split increased to 2 itime 926257 + itsplit 1 +Momenta zeroed out, time 185399.80 + acceleration/energy drift too large 2.31272075096976 + 10.4389581684045 split increased to 2 itime 927354 + itsplit 1 + acceleration/energy drift too large 2.83358892002314 + 15.3678836803661 split increased to 2 itime 927605 + itsplit 1 +Momenta zeroed out, time 185599.80 + acceleration/energy drift too large 4.44950458840857 + 10.0867187506475 split increased to 2 itime 928066 + itsplit 1 + acceleration/energy drift too large 4.74386000935032 + 21.6663092762557 split increased to 2 itime 928681 + itsplit 1 +Momenta zeroed out, time 185799.80 +Velocities reset to random values, time 185999.80 +Momenta zeroed out, time 185999.80 + acceleration/energy drift too large 5.64546614498520 + 28.8016365729617 split increased to 2 itime 930410 + itsplit 1 + acceleration/energy drift too large 5.18864348838648 + 39.3547115914398 split increased to 2 itime 930504 + itsplit 1 + acceleration/energy drift too large 3.95299598569855 + 14.2041838243460 split increased to 2 itime 930734 + itsplit 1 +Momenta zeroed out, time 186199.80 + acceleration/energy drift too large 5.34371174032525 + 33.9210171021419 split increased to 2 itime 931360 + itsplit 1 + acceleration/energy drift too large 9.23512520394664 + 40.4687477434790 split increased to 2 itime 931482 + itsplit 1 +Momenta zeroed out, time 186399.80 + acceleration/energy drift too large 6.21916813202568 + 15.7011216135489 split increased to 2 itime 932747 + itsplit 1 +Momenta zeroed out, time 186599.80 +Momenta zeroed out, time 186799.80 +Momenta zeroed out, time 186999.80 + acceleration/energy drift too large 10.5502186996434 + 49.8321181495229 split increased to 2 itime 935400 + itsplit 1 + acceleration/energy drift too large 2.46305792604425 + 11.2950917426568 split increased to 4 itime 935400 + itsplit 2 +Momenta zeroed out, time 187199.80 + acceleration/energy drift too large 3.97616943091384 + 14.0779380039478 split increased to 2 itime 936593 + itsplit 1 +Momenta zeroed out, time 187399.80 +Momenta zeroed out, time 187599.80 + acceleration/energy drift too large 9.80534946722200 + 35.8593773216182 split increased to 2 itime 938072 + itsplit 1 + acceleration/energy drift too large 11.8486438790829 + 66.6910395153869 split increased to 2 itime 938196 + itsplit 1 + acceleration/energy drift too large 4.19115602697332 + 16.8591428426077 split increased to 2 itime 938834 + itsplit 1 +Momenta zeroed out, time 187799.80 + acceleration/energy drift too large 3.97465189093361 + 11.2882629456413 split increased to 2 itime 939102 + itsplit 1 + acceleration/energy drift too large 9.64351779231949 + 48.1249668451817 split increased to 2 itime 939541 + itsplit 1 + acceleration/energy drift too large 3.28655786592895 + 12.4742857145952 split increased to 2 itime 939833 + itsplit 1 +Velocities reset to random values, time 187999.80 +Momenta zeroed out, time 187999.80 + acceleration/energy drift too large 4.92573427817074 + 14.0584763813880 split increased to 2 itime 940470 + itsplit 1 +Momenta zeroed out, time 188199.80 + acceleration/energy drift too large 5.71192721976469 + 12.7368241206253 split increased to 2 itime 941070 + itsplit 1 +Momenta zeroed out, time 188399.80 +Momenta zeroed out, time 188599.80 + acceleration/energy drift too large 5.58292607670639 + 16.4417858365220 split increased to 2 itime 943564 + itsplit 1 + acceleration/energy drift too large 7.02506088088839 + 15.2535655956185 split increased to 2 itime 943737 + itsplit 1 +Momenta zeroed out, time 188799.80 + acceleration/energy drift too large 4.88608897155161 + 20.4705016468751 split increased to 2 itime 944874 + itsplit 1 +Momenta zeroed out, time 188999.80 + acceleration/energy drift too large 7.14732358007165 + 24.4860782480808 split increased to 2 itime 945464 + itsplit 1 + acceleration/energy drift too large 4.63659656626339 + 24.0776715865507 split increased to 2 itime 945651 + itsplit 1 + acceleration/energy drift too large 4.94565324731797 + 21.3195596805701 split increased to 2 itime 945924 + itsplit 1 +Momenta zeroed out, time 189199.80 + acceleration/energy drift too large 3.39965827216779 + 24.3605129974708 split increased to 2 itime 946350 + itsplit 1 + acceleration/energy drift too large 4.81922433664280 + 12.9005525881947 split increased to 2 itime 946932 + itsplit 1 +Momenta zeroed out, time 189399.80 + acceleration/energy drift too large 3.30953937304615 + 10.4547407223019 split increased to 2 itime 947266 + itsplit 1 +Momenta zeroed out, time 189599.80 +Momenta zeroed out, time 189799.80 + acceleration/energy drift too large 3.95807556474227 + 11.9479578163645 split increased to 2 itime 949841 + itsplit 1 +Velocities reset to random values, time 189999.80 +Momenta zeroed out, time 189999.80 + acceleration/energy drift too large 4.30126612717218 + 11.8755588610697 split increased to 2 itime 950090 + itsplit 1 + acceleration/energy drift too large 5.31867007504513 + 15.5294493275922 split increased to 2 itime 950383 + itsplit 1 + acceleration/energy drift too large 7.31901339163387 + 32.0009368477468 split increased to 2 itime 950969 + itsplit 1 + acceleration/energy drift too large 1.56025210448796 + 10.3163767508316 split increased to 2 itime 950970 + itsplit 1 +Momenta zeroed out, time 190199.80 +Momenta zeroed out, time 190399.80 + acceleration/energy drift too large 9.47224105650492 + 39.8663902588754 split increased to 2 itime 952328 + itsplit 1 +Momenta zeroed out, time 190599.80 + acceleration/energy drift too large 3.31977615188646 + 20.8245870473778 split increased to 2 itime 953073 + itsplit 1 + acceleration/energy drift too large 6.96242358863744 + 22.9170803116247 split increased to 2 itime 953189 + itsplit 1 +Momenta zeroed out, time 190799.80 + acceleration/energy drift too large 3.90548040570572 + 23.2415003633473 split increased to 2 itime 954836 + itsplit 1 +Momenta zeroed out, time 190999.80 + acceleration/energy drift too large 5.40730259340533 + 11.7355642581158 split increased to 2 itime 955383 + itsplit 1 +Momenta zeroed out, time 191199.80 + acceleration/energy drift too large 2.92341334649260 + 13.0916851448094 split increased to 2 itime 956049 + itsplit 1 + acceleration/energy drift too large 3.32552992388693 + 11.8202154638603 split increased to 2 itime 956169 + itsplit 1 + acceleration/energy drift too large 5.04208529398648 + 27.0312166341622 split increased to 2 itime 956426 + itsplit 1 + acceleration/energy drift too large 12.6155010092139 + 90.6795368337252 split increased to 2 itime 956584 + itsplit 1 +Momenta zeroed out, time 191399.80 + acceleration/energy drift too large 3.34855146671417 + 11.8819925470690 split increased to 2 itime 957013 + itsplit 1 + acceleration/energy drift too large 3.02062309589533 + 17.6465535944196 split increased to 2 itime 957678 + itsplit 1 +Momenta zeroed out, time 191599.80 + acceleration/energy drift too large 12.9241226792678 + 60.4069169178502 split increased to 2 itime 958093 + itsplit 1 + acceleration/energy drift too large 6.18593564607118 + 24.1997515510364 split increased to 2 itime 958159 + itsplit 1 + acceleration/energy drift too large 6.43937078716035 + 17.2900364226170 split increased to 2 itime 958460 + itsplit 1 + acceleration/energy drift too large 2.56721686713536 + 11.4619487775186 split increased to 2 itime 958972 + itsplit 1 +Momenta zeroed out, time 191799.80 + acceleration/energy drift too large 4.09936173053658 + 20.9681907769420 split increased to 2 itime 959112 + itsplit 1 +Velocities reset to random values, time 191999.80 +Momenta zeroed out, time 191999.80 +Momenta zeroed out, time 192199.80 + acceleration/energy drift too large 7.29212354161775 + 14.5882977296858 split increased to 2 itime 961314 + itsplit 1 + acceleration/energy drift too large 3.17145043720646 + 28.3795873836852 split increased to 2 itime 961586 + itsplit 1 +Momenta zeroed out, time 192399.80 + acceleration/energy drift too large 4.90060871637868 + 28.7628731542163 split increased to 2 itime 962669 + itsplit 1 + acceleration/energy drift too large 3.10460377793444 + 10.8613948276486 split increased to 2 itime 962726 + itsplit 1 +Momenta zeroed out, time 192599.80 + acceleration/energy drift too large 3.56820149636964 + 13.7180944833774 split increased to 2 itime 963618 + itsplit 1 + acceleration/energy drift too large 3.90245642334130 + 20.1986363626579 split increased to 2 itime 963928 + itsplit 1 +Momenta zeroed out, time 192799.80 +Momenta zeroed out, time 192999.80 + acceleration/energy drift too large 8.17889359123504 + 21.6538154792897 split increased to 2 itime 965104 + itsplit 1 + acceleration/energy drift too large 9.47331263472182 + 21.0789787669178 split increased to 2 itime 965438 + itsplit 1 +Momenta zeroed out, time 193199.80 + acceleration/energy drift too large 4.20832837014006 + 17.5699111422518 split increased to 2 itime 966183 + itsplit 1 + acceleration/energy drift too large 4.66041652384572 + 13.7123359536576 split increased to 2 itime 966454 + itsplit 1 + acceleration/energy drift too large 3.01123372472167 + 15.6516530915515 split increased to 2 itime 966654 + itsplit 1 + acceleration/energy drift too large 4.68020574438285 + 25.2047524593695 split increased to 2 itime 966766 + itsplit 1 + acceleration/energy drift too large 3.80563628981561 + 20.7640683892233 split increased to 2 itime 966838 + itsplit 1 +Momenta zeroed out, time 193399.80 + acceleration/energy drift too large 5.80137155704981 + 16.0212141437707 split increased to 2 itime 967132 + itsplit 1 + acceleration/energy drift too large 7.07018729036129 + 26.9924374967622 split increased to 2 itime 967767 + itsplit 1 +Momenta zeroed out, time 193599.80 + acceleration/energy drift too large 5.77128820695836 + 11.0430591375053 split increased to 2 itime 968340 + itsplit 1 + acceleration/energy drift too large 9.17468877229451 + 38.5086649345750 split increased to 2 itime 968739 + itsplit 1 +Momenta zeroed out, time 193799.80 + acceleration/energy drift too large 4.93973564108628 + 14.8094249394062 split increased to 2 itime 969200 + itsplit 1 + acceleration/energy drift too large 6.88670887875723 + 18.7563310556845 split increased to 2 itime 969476 + itsplit 1 +Velocities reset to random values, time 193999.80 +Momenta zeroed out, time 193999.80 + acceleration/energy drift too large 2.66981212837774 + 21.6514706093984 split increased to 2 itime 970527 + itsplit 1 +Momenta zeroed out, time 194199.80 + acceleration/energy drift too large 6.27626382211179 + 14.6434001415514 split increased to 2 itime 971501 + itsplit 1 + acceleration/energy drift too large 4.57578734938293 + 20.3262875945666 split increased to 2 itime 971743 + itsplit 1 + acceleration/energy drift too large 4.90778363201499 + 11.7896772830727 split increased to 2 itime 971763 + itsplit 1 +Momenta zeroed out, time 194399.80 + acceleration/energy drift too large 5.30157470767127 + 10.6499923413599 split increased to 2 itime 972249 + itsplit 1 + acceleration/energy drift too large 4.57902890440311 + 14.5120346223527 split increased to 2 itime 972644 + itsplit 1 +Momenta zeroed out, time 194599.80 + acceleration/energy drift too large 3.58671716936786 + 18.6868899505414 split increased to 2 itime 973094 + itsplit 1 +Momenta zeroed out, time 194799.80 + acceleration/energy drift too large 4.62735066130945 + 13.7431907013946 split increased to 2 itime 974707 + itsplit 1 +Momenta zeroed out, time 194999.80 + acceleration/energy drift too large 3.38539368716403 + 12.8380502985546 split increased to 2 itime 975723 + itsplit 1 +Momenta zeroed out, time 195199.80 +Momenta zeroed out, time 195399.80 + acceleration/energy drift too large 4.30960849740827 + 13.1030361586565 split increased to 2 itime 977705 + itsplit 1 +Momenta zeroed out, time 195599.80 + acceleration/energy drift too large 4.77795927309439 + 11.5524685528723 split increased to 2 itime 978332 + itsplit 1 +Momenta zeroed out, time 195799.80 + acceleration/energy drift too large 4.03055348966132 + 17.0437870889821 split increased to 2 itime 979649 + itsplit 1 +Velocities reset to random values, time 195999.80 +Momenta zeroed out, time 195999.80 + acceleration/energy drift too large 6.32320040493006 + 45.1902056693163 split increased to 2 itime 980523 + itsplit 1 + acceleration/energy drift too large 5.90228293099282 + 27.8623875146389 split increased to 2 itime 980535 + itsplit 1 + acceleration/energy drift too large 5.41736278357048 + 14.5768067083328 split increased to 2 itime 980732 + itsplit 1 + acceleration/energy drift too large 5.23782531459072 + 10.4644812815864 split increased to 2 itime 980877 + itsplit 1 +Momenta zeroed out, time 196199.80 + acceleration/energy drift too large 3.21218443723267 + 13.9754511230985 split increased to 2 itime 981165 + itsplit 1 + acceleration/energy drift too large 5.30549198974404 + 19.5588241382528 split increased to 2 itime 981230 + itsplit 1 + acceleration/energy drift too large 7.59465450479646 + 20.9600996588992 split increased to 2 itime 981802 + itsplit 1 +Momenta zeroed out, time 196399.80 + acceleration/energy drift too large 4.37374425931489 + 11.3429242131808 split increased to 2 itime 982271 + itsplit 1 + acceleration/energy drift too large 4.03815444247837 + 16.5298727177122 split increased to 2 itime 982309 + itsplit 1 +Momenta zeroed out, time 196599.80 + acceleration/energy drift too large 5.14203290101132 + 15.7896977682573 split increased to 2 itime 983039 + itsplit 1 + acceleration/energy drift too large 4.24958500731640 + 18.9751143057843 split increased to 2 itime 983053 + itsplit 1 +Momenta zeroed out, time 196799.80 + acceleration/energy drift too large 7.25486059955028 + 23.2007313143432 split increased to 2 itime 984687 + itsplit 1 + acceleration/energy drift too large 6.41566401169221 + 40.6738825142731 split increased to 2 itime 984930 + itsplit 1 +Momenta zeroed out, time 196999.80 + acceleration/energy drift too large 3.96678067724843 + 11.4824631030652 split increased to 2 itime 985024 + itsplit 1 + acceleration/energy drift too large 5.30564465827080 + 21.9525831914657 split increased to 2 itime 985318 + itsplit 1 + acceleration/energy drift too large 5.70018621292241 + 45.5232126761020 split increased to 2 itime 985514 + itsplit 1 +Momenta zeroed out, time 197199.80 + acceleration/energy drift too large 9.32405421847341 + 37.4703579100489 split increased to 2 itime 986651 + itsplit 1 +Momenta zeroed out, time 197399.80 + acceleration/energy drift too large 2.14783069450404 + 10.3284894543532 split increased to 2 itime 987944 + itsplit 1 +Momenta zeroed out, time 197599.80 + acceleration/energy drift too large 3.89760407274711 + 13.6484680222273 split increased to 2 itime 988037 + itsplit 1 + acceleration/energy drift too large 4.33138068541128 + 12.5572207622506 split increased to 2 itime 988212 + itsplit 1 +Momenta zeroed out, time 197799.80 +Velocities reset to random values, time 197999.80 +Momenta zeroed out, time 197999.80 + acceleration/energy drift too large 5.49856276898689 + 31.0414742123125 split increased to 2 itime 990743 + itsplit 1 +Momenta zeroed out, time 198199.80 + acceleration/energy drift too large 5.59671515799239 + 15.8041568365450 split increased to 2 itime 991263 + itsplit 1 + acceleration/energy drift too large 2.84581888721821 + 10.8695378093867 split increased to 2 itime 991264 + itsplit 1 +Momenta zeroed out, time 198399.80 +Momenta zeroed out, time 198599.80 + acceleration/energy drift too large 4.64479080779839 + 21.8466762442867 split increased to 2 itime 993629 + itsplit 1 + acceleration/energy drift too large 6.82402227563620 + 22.2706159204311 split increased to 2 itime 993782 + itsplit 1 + acceleration/energy drift too large 6.19027212417785 + 12.1154048341108 split increased to 2 itime 993791 + itsplit 1 +Momenta zeroed out, time 198799.80 + acceleration/energy drift too large 3.07391137645039 + 10.7534323758247 split increased to 2 itime 994750 + itsplit 1 + acceleration/energy drift too large 11.2290426111836 + 52.8739085717300 split increased to 2 itime 994902 + itsplit 1 +Momenta zeroed out, time 198999.80 +Momenta zeroed out, time 199199.80 +Momenta zeroed out, time 199399.80 +Momenta zeroed out, time 199599.80 + acceleration/energy drift too large 4.32656617983264 + 11.6309346962704 split increased to 2 itime 998227 + itsplit 1 + acceleration/energy drift too large 4.32019064515807 + 10.2575453500707 split increased to 2 itime 998368 + itsplit 1 + acceleration/energy drift too large 4.46737142272291 + 14.8570906157195 split increased to 2 itime 998440 + itsplit 1 +Momenta zeroed out, time 199799.80 + acceleration/energy drift too large 7.01889905161273 + 14.0246647551686 split increased to 2 itime 999119 + itsplit 1 +Velocities reset to random values, time 199999.80 +Momenta zeroed out, time 199999.80 + + +=================================== Timing =================================== + + MD calculations setup: 3.90625E-03 + Energy & gradient evaluation: 3.06270E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.24109E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 330.054687500000 sec diff --git a/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD_000.rst b/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD_000.rst new file mode 100644 index 0000000..e08fee3 --- /dev/null +++ b/examples/unres/new/MD/with_constrains/Berendsen/ff_gab/1L2Y_MD_000.rst @@ -0,0 +1,90 @@ + 200000.000002666 31.7837889185679 -32.2835005334247 + -0.499711614856750 300.000000000000 + 0.00000E+00 0.00000E+00 0.00000E+00 + -0.21760E+00 0.43331E-01 0.37469E+00 + 0.21222E-01 -0.30805E+00 -0.48613E+00 + -0.16342E+00 0.24666E+00 0.34152E+00 + 0.37912E+00 -0.13113E+00 -0.15764E+00 + -0.33626E+00 0.21671E+00 0.99779E-01 + 0.23256E+00 0.15878E-01 0.35674E-01 + 0.52097E-01 -0.67059E-01 0.46249E-01 + -0.19661E+00 -0.50700E-01 -0.21128E+00 + -0.39137E-02 -0.12518E+00 0.26233E+00 + 0.37906E-01 0.14908E+00 -0.24171E+00 + -0.94765E-01 -0.64878E-01 0.10128E+00 + -0.15766E+00 0.20389E+00 0.47990E-01 + 0.43518E+00 -0.66498E-01 -0.12478E+00 + -0.31527E+00 -0.53939E-01 0.19198E-01 + 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+1,12 @@ +#PBS -N MREMD-gab +#PBS -q dque +#PBS -l nodes=8:ppn=8 +# #PBS -l mem=2gb +#PBS -l walltime=24:00:00 + +setenv MPIRUN "/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/bin/mpirun " +setenv NPROCS `cat $PBS_NODEFILE | wc -l` + +cd $PBS_O_WORKDIR +$MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS unres.csh + diff --git a/examples/unres/new/MREMD/ff_gab/unres.csh b/examples/unres/new/MREMD/ff_gab/unres.csh new file mode 100755 index 0000000..384df18 --- /dev/null +++ b/examples/unres/new/MREMD/ff_gab/unres.csh @@ -0,0 +1,25 @@ +#!/bin/csh +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1L2Y_MREMD +setenv OUT1FILE YES +#----------------------------------------------------------------------------- +setenv UNRES_BIN /users/czarek/UNRES/export_v3/bin/unres_120111_mpich1_oldparm.exe +#----------------------------------------------------------------------------- +setenv DD /users/czarek/UNRES/export_v3/PARAM +setenv BONDPAR $DD/bond.parm +setenv THETPAR $DD/thetaml.5parm +setenv THETPARPDB $DD/thetaml.5parm +setenv ROTPARPDB $DD/scgauss.parm +setenv ROTPAR $DD/scgauss.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/scinter_${POT}.parm +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +setenv SCCORPAR $DD/rotcorr_AM1.parm +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +setenv PRINT_PARM NO +#----------------------------------------------------------------------------- +$UNRES_BIN $* diff --git a/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD.inp b/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD.inp new file mode 100644 index 0000000..efeef8c --- /dev/null +++ b/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD.inp @@ -0,0 +1,18 @@ +1L2Y with Berendsen thermostat in ff_1l2y Replica Exchange MD simulation +SEED=-3059743 PDBREF RE EXTCONF RESCALE_MODE=2 RESPA +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.20 damax=10.0 lang=0 tbf & +tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=64 +nrep=16 nstex=100000 tlist mlist traj1file rest1file sync nsyn=100000 + 250 260 270 280 290 300 310 320 330 340 350 360 370 380 390 400 + 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 +WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & +WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0 & +CUTOFF=7.00000 WCORR4=0.00000 +../../../1L2Y.pdb +22 + D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO + SER D + 0 + 0 diff --git a/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD.intin b/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD.out_GB000 b/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD.out_GB000 new file mode 100644 index 0000000..2aea84e --- /dev/null +++ b/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD.out_GB000 @@ -0,0 +1,796 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_REMD.inp + Output file : 1L2Y_REMD.out_GB000 + + Sidechain potential file : + /users/aks255/newUNRES/unres/PARAM/scinter_GB.parm + SCp potential file : /users/aks255/newUNRES/unres/PARAM/scp.parm + Electrostatic potential file : + /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/sccor_pdb_shelly.dat + Bond & inertia constant file : + /users/aks255/newUNRES/unres/PARAM/bond_AM1.parm + Bending parameter file : + /users/aks255/newUNRES/unres/PARAM/theta_abinitio.parm + Rotamer parameter file : + /users/aks255/newUNRES/unres/PARAM/rotamers_AM1_aura.10022007.parm + Threading database : + /users/aks255/newUNRES/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 2.5 build 298 + compiled Thu Jul 5 05:49:13 2012 + compiled by jal47@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.9-69.fc13.x86_64 + OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -g -ip -w -CB + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + Start reading THETA_PDB + End reading THETA_PDB + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 2 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 1000000 + Initial time step of numerical integration: 0.20000 natural units + 9.78000 fs +A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. +Short-range force cutoff 2.00 lambda 0.30 +Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 +Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 + Maximum velocity threshold to reduce velocities: 20.00000 + Frequency of property output: 10000 + Frequency of coordinate output: 10000 +Berendsen bath calculation + Temperature: 300.00000 + Coupling constant (tau): 1.00000 +Momenta will be reset at zero every 1000 steps +Velocities will be reset at random every 10000 steps + +============================== End of MD run setup ============================= + + REMD setup + NREP= 16 + NSTEX= 100000 + SYNC= T + NSYN= 100000 + TRAJCACHE= 1 + tlist 250.000000000000 260.000000000000 270.000000000000 + 280.000000000000 290.000000000000 300.000000000000 + 310.000000000000 320.000000000000 330.000000000000 + 340.000000000000 350.000000000000 360.000000000000 + 370.000000000000 380.000000000000 390.000000000000 + 400.000000000000 + mlist 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 1 + Total number of replicas 16 + +============================== End of REMD run setup ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file ../../../1L2Y.pdb + Nres: 21 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 + 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 + 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 + 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 + 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 + 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 + 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 + 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 + 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 + 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 + 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 + 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 + 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 + 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 + 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 + 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 + 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 + 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 + 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 + 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 + 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 + 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 +nsup= 20 nstart_sup= 2 + ITEL + 1 21 0 + 2 14 1 + 3 5 1 + 4 8 1 + 5 4 1 + 6 13 1 + 7 7 1 + 8 5 1 + 9 19 1 + 10 16 1 + 11 10 1 + 12 10 2 + 13 20 1 + 14 12 1 + 15 12 1 + 16 10 1 + 17 18 2 + 18 20 2 + 19 20 2 + 20 20 1 + 21 12 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +ASN 2 -180.0 180.0 +LEU 3 -180.0 180.0 +TYR 4 -180.0 180.0 +ILE 5 -180.0 180.0 +GLN 6 -180.0 180.0 +TRP 7 -180.0 180.0 +LEU 8 -180.0 180.0 +LYS 9 -180.0 180.0 +ASP 10 -180.0 180.0 +GLY 11 -180.0 180.0 +GLY 12 -180.0 180.0 +PRO 13 -180.0 180.0 +SER 14 -180.0 180.0 +SER 15 -180.0 180.0 +GLY 16 -180.0 180.0 +ARG 17 -180.0 180.0 +PRO 18 -180.0 180.0 +PRO 19 -180.0 180.0 +PRO 20 -180.0 180.0 +SER 21 -180.0 180.0 +D 22 -180.0 180.0 +nsup= 20 + nsup= 20 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 21 + IZ_SC= 0 + Contact order: 0.308441558441558 + Shifting contacts: 2 2 + 1 ILE 5 ASN 2 + 2 TRP 7 TYR 4 + 3 LEU 8 TYR 4 + 4 LEU 8 ILE 5 + 5 LYS 9 GLN 6 + 6 GLY 12 TRP 7 + 7 GLY 12 LEU 8 + 8 SER 14 GLY 11 + 9 SER 15 ASP 10 + 10 SER 15 GLY 11 + 11 PRO 19 TRP 7 + 12 PRO 20 LEU 3 + 13 PRO 20 TYR 4 + 14 PRO 20 TRP 7 +Extended chain initial geometry. + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000 +GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Replica exchange molecular dynamics (REMD) calculation. + +******************************************************************************** + + Calling chainbuild + Calling REMD + MREMD 16 time before 1.562500000000000E-002 + NREP= 16 + i2rep 1 2 3 4 5 6 7 8 9 10 + 11 12 13 14 15 16 + i2set 1 1 1 1 1 1 1 1 1 1 + 1 1 1 1 1 1 + i,j,il,il1,i_index(i,j,il,il1) +ifirst 1 + nupa 1: 2 +ndowna 1: + nupa 2: 3 +ndowna 2: 1 + nupa 3: 4 +ndowna 3: 2 + nupa 4: 5 +ndowna 4: 3 + nupa 5: 6 +ndowna 5: 4 + nupa 6: 7 +ndowna 6: 5 + nupa 7: 8 +ndowna 7: 6 + nupa 8: 9 +ndowna 8: 7 + nupa 9: 10 +ndowna 9: 8 + nupa 10: 11 +ndowna 10: 9 + nupa 11: 12 +ndowna 11: 10 + nupa 12: 13 +ndowna 12: 11 + nupa 13: 14 +ndowna 13: 12 + nupa 14: 15 +ndowna 14: 13 + nupa 15: 16 +ndowna 15: 14 + nupa 16: +ndowna 16: 15 + REMD Temperature: 250.00000 +====================MD calculation start==================== + Initial velocities randomly generated + Initial velocities + 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619 + 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528 + 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991 + 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426 + 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072 + 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136 + 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398 + 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194 + 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819 + 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000 + 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000 + 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181 + 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927 + 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988 + 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000 + 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353 + 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480 + 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718 + 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591 + 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044 + 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + 2.286804207044001E-017 1.061730524699000E-017 -3.266863152920001E-018 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044 +LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795 +TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147 +ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530 +GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291 +TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994 +LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795 +LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786 +ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078 +GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000 +GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000 +PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456 +SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587 +SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587 +GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000 +ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767 +PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456 +PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456 +PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456 +SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587 +D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 180.000 180.000 +GLY 12 3.800 90.000 180.000 0.000 180.000 180.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 180.000 180.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 180.000 180.000 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -1.947821E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 2.387106E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -7.520330E+00 WEIGHT= 9.459849D-01 (p-p) +EVDWPP= -2.624923E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 1.118676E+02 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.933948E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 8.868295E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 2.664535E-15 WEIGHT= 2.064020D+00 (torsional) +ETORSD= -2.547586E+00 WEIGHT= 1.555350D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -4.501075E+00 WEIGHT= 2.541120D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.197932E+01 WEIGHT= 4.590562D-01 (electrostatic-local) +ETURN3= -1.258124E+00 WEIGHT= 1.724339D+00 (turns, 3rd order) +ETURN4= 9.498513E+00 WEIGHT= 8.554124D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 1.167531E+02 (total) + +Initial: + Kinetic energy 2.63515E+01 + potential energy 1.16753E+02 + total energy 1.43105E+02 + + maximum acceleration 4.85077E+00 + + Setup time 2.343750000000000E-002 +Velocities reset to random values, time 1999.80 +Velocities reset to random values, time 3999.80 +Velocities reset to random values, time 5999.80 +Velocities reset to random values, time 7999.80 +Velocities reset to random values, time 9999.80 +Velocities reset to random values, time 11999.80 +Velocities reset to random values, time 13999.80 +Velocities reset to random values, time 15999.80 +Velocities reset to random values, time 17999.80 +Velocities reset to random values, time 19999.80 + REMD synchro at 100000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 40.6171875000000 0.000000000000000E+000 + REMD writing rst time= 0.000000000000000E+000 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 1.00000 1 +ACC 2 260.00000 1.00000 1 +ACC 3 270.00000 0.00000 1 +ACC 4 280.00000 1.00000 1 +ACC 5 290.00000 0.00000 1 +ACC 6 300.00000 1.00000 1 +ACC 7 310.00000 1.00000 1 +ACC 8 320.00000 0.00000 1 +ACC 9 330.00000 0.00000 1 +ACC 10 340.00000 0.00000 1 +ACC 11 350.00000 1.00000 1 +ACC 12 360.00000 1.00000 1 +ACC 13 370.00000 1.00000 1 +ACC 14 380.00000 0.00000 1 +ACC 15 390.00000 1.00000 1 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 +Velocities reset to random values, time 21999.80 +Velocities reset to random values, time 23999.80 +Velocities reset to random values, time 25999.80 +Velocities reset to random values, time 27999.80 +Velocities reset to random values, time 29999.80 +Velocities reset to random values, time 31999.80 +Velocities reset to random values, time 33999.80 +Velocities reset to random values, time 35999.80 +Velocities reset to random values, time 37999.80 +Velocities reset to random values, time 39999.80 + REMD synchro at 200000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 81.1953125000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.50000 2 +ACC 2 260.00000 1.00000 2 +ACC 3 270.00000 0.50000 2 +ACC 4 280.00000 1.00000 2 +ACC 5 290.00000 0.50000 2 +ACC 6 300.00000 1.00000 2 +ACC 7 310.00000 0.50000 2 +ACC 8 320.00000 0.00000 2 +ACC 9 330.00000 0.50000 2 +ACC 10 340.00000 0.00000 2 +ACC 11 350.00000 1.00000 2 +ACC 12 360.00000 1.00000 2 +ACC 13 370.00000 1.00000 2 +ACC 14 380.00000 0.50000 2 +ACC 15 390.00000 1.00000 2 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 +Velocities reset to random values, time 41999.80 +Velocities reset to random values, time 43999.80 +Velocities reset to random values, time 45999.80 +Velocities reset to random values, time 47999.80 +Velocities reset to random values, time 49999.80 +Velocities reset to random values, time 51999.80 +Velocities reset to random values, time 53999.80 +Velocities reset to random values, time 55999.80 +Velocities reset to random values, time 57999.80 +Velocities reset to random values, time 59999.80 + REMD synchro at 300000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 122.101562500000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.33333 3 +ACC 2 260.00000 1.00000 3 +ACC 3 270.00000 0.66667 3 +ACC 4 280.00000 0.66667 3 +ACC 5 290.00000 0.66667 3 +ACC 6 300.00000 1.00000 3 +ACC 7 310.00000 0.33333 3 +ACC 8 320.00000 0.33333 3 +ACC 9 330.00000 0.33333 3 +ACC 10 340.00000 0.33333 3 +ACC 11 350.00000 1.00000 3 +ACC 12 360.00000 1.00000 3 +ACC 13 370.00000 1.00000 3 +ACC 14 380.00000 0.33333 3 +ACC 15 390.00000 1.00000 3 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 +Velocities reset to random values, time 61999.80 +Velocities reset to random values, time 63999.80 +Velocities reset to random values, time 65999.80 +Velocities reset to random values, time 67999.80 +Velocities reset to random values, time 69999.80 +Velocities reset to random values, time 71999.80 +Velocities reset to random values, time 73999.80 +Velocities reset to random values, time 75999.80 +Velocities reset to random values, time 77999.80 +Velocities reset to random values, time 79999.80 + REMD synchro at 400000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 163.812500000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + NREP 16 +ACC 1 250.00000 0.25000 4 +ACC 2 260.00000 1.00000 4 +ACC 3 270.00000 0.50000 4 +ACC 4 280.00000 0.50000 4 +ACC 5 290.00000 0.75000 4 +ACC 6 300.00000 1.00000 4 +ACC 7 310.00000 0.50000 4 +ACC 8 320.00000 0.25000 4 +ACC 9 330.00000 0.25000 4 +ACC 10 340.00000 0.50000 4 +ACC 11 350.00000 1.00000 4 +ACC 12 360.00000 1.00000 4 +ACC 13 370.00000 0.75000 4 +ACC 14 380.00000 0.50000 4 +ACC 15 390.00000 1.00000 4 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 +Velocities reset to random values, time 81999.80 +Velocities reset to random values, time 83999.80 +Velocities reset to random values, time 85999.80 +Velocities reset to random values, time 87999.80 +Velocities reset to random values, time 89999.80 +Velocities reset to random values, time 91999.80 +Velocities reset to random values, time 93999.80 +Velocities reset to random values, time 95999.80 +Velocities reset to random values, time 97999.80 +Velocities reset to random values, time 99999.80 + REMD synchro at 500000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 204.636718750000 0.000000000000000E+000 + REMD writing rst time= 0.000000000000000E+000 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.40000 5 +ACC 2 260.00000 1.00000 5 +ACC 3 270.00000 0.40000 5 +ACC 4 280.00000 0.60000 5 +ACC 5 290.00000 0.60000 5 +ACC 6 300.00000 0.80000 5 +ACC 7 310.00000 0.60000 5 +ACC 8 320.00000 0.40000 5 +ACC 9 330.00000 0.40000 5 +ACC 10 340.00000 0.40000 5 +ACC 11 350.00000 1.00000 5 +ACC 12 360.00000 1.00000 5 +ACC 13 370.00000 0.80000 5 +ACC 14 380.00000 0.60000 5 +ACC 15 390.00000 1.00000 5 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 +Velocities reset to random values, time 101999.80 +Velocities reset to random values, time 103999.80 +Velocities reset to random values, time 105999.80 +Velocities reset to random values, time 107999.80 +Velocities reset to random values, time 109999.80 +Velocities reset to random values, time 111999.80 +Velocities reset to random values, time 113999.80 +Velocities reset to random values, time 115999.80 +Velocities reset to random values, time 117999.80 +Velocities reset to random values, time 119999.80 + REMD synchro at 600000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 245.304687500000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.50000 6 +ACC 2 260.00000 0.83333 6 +ACC 3 270.00000 0.50000 6 +ACC 4 280.00000 0.66667 6 +ACC 5 290.00000 0.50000 6 +ACC 6 300.00000 0.66667 6 +ACC 7 310.00000 0.50000 6 +ACC 8 320.00000 0.50000 6 +ACC 9 330.00000 0.50000 6 +ACC 10 340.00000 0.50000 6 +ACC 11 350.00000 1.00000 6 +ACC 12 360.00000 0.83333 6 +ACC 13 370.00000 0.83333 6 +ACC 14 380.00000 0.50000 6 +ACC 15 390.00000 1.00000 6 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 +Velocities reset to random values, time 121999.80 +Velocities reset to random values, time 123999.80 +Velocities reset to random values, time 125999.80 +Velocities reset to random values, time 127999.80 +Velocities reset to random values, time 129999.80 +Velocities reset to random values, time 131999.80 +Velocities reset to random values, time 133999.80 +Velocities reset to random values, time 135999.80 +Velocities reset to random values, time 137999.80 +Velocities reset to random values, time 139999.80 + REMD synchro at 700000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 286.046875000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + NREP 16 +ACC 1 250.00000 0.57143 7 +ACC 2 260.00000 0.71429 7 +ACC 3 270.00000 0.57143 7 +ACC 4 280.00000 0.71429 7 +ACC 5 290.00000 0.57143 7 +ACC 6 300.00000 0.57143 7 +ACC 7 310.00000 0.57143 7 +ACC 8 320.00000 0.42857 7 +ACC 9 330.00000 0.57143 7 +ACC 10 340.00000 0.57143 7 +ACC 11 350.00000 0.85714 7 +ACC 12 360.00000 0.85714 7 +ACC 13 370.00000 0.85714 7 +ACC 14 380.00000 0.57143 7 +ACC 15 390.00000 1.00000 7 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 +Velocities reset to random values, time 141999.80 +Velocities reset to random values, time 143999.80 +Velocities reset to random values, time 145999.80 +Velocities reset to random values, time 147999.80 +Velocities reset to random values, time 149999.80 +Velocities reset to random values, time 151999.80 +Velocities reset to random values, time 153999.80 +Velocities reset to random values, time 155999.80 +Velocities reset to random values, time 157999.80 +Velocities reset to random values, time 159999.80 + REMD synchro at 800000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 326.968750000000 0.000000000000000E+000 + REMD writing rst time= 0.000000000000000E+000 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.62500 8 +ACC 2 260.00000 0.62500 8 +ACC 3 270.00000 0.50000 8 +ACC 4 280.00000 0.75000 8 +ACC 5 290.00000 0.50000 8 +ACC 6 300.00000 0.50000 8 +ACC 7 310.00000 0.62500 8 +ACC 8 320.00000 0.37500 8 +ACC 9 330.00000 0.62500 8 +ACC 10 340.00000 0.62500 8 +ACC 11 350.00000 0.75000 8 +ACC 12 360.00000 0.87500 8 +ACC 13 370.00000 0.87500 8 +ACC 14 380.00000 0.62500 8 +ACC 15 390.00000 1.00000 8 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 +Velocities reset to random values, time 161999.80 +Velocities reset to random values, time 163999.80 +Velocities reset to random values, time 165999.80 +Velocities reset to random values, time 167999.80 +Velocities reset to random values, time 169999.80 +Velocities reset to random values, time 171999.80 +Velocities reset to random values, time 173999.80 +Velocities reset to random values, time 175999.80 +Velocities reset to random values, time 177999.80 +Velocities reset to random values, time 179999.80 + REMD synchro at 900000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 368.226562500000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.66667 9 +ACC 2 260.00000 0.66667 9 +ACC 3 270.00000 0.55556 9 +ACC 4 280.00000 0.66667 9 +ACC 5 290.00000 0.55556 9 +ACC 6 300.00000 0.44444 9 +ACC 7 310.00000 0.66667 9 +ACC 8 320.00000 0.33333 9 +ACC 9 330.00000 0.66667 9 +ACC 10 340.00000 0.66667 9 +ACC 11 350.00000 0.77778 9 +ACC 12 360.00000 0.77778 9 +ACC 13 370.00000 0.88889 9 +ACC 14 380.00000 0.66667 9 +ACC 15 390.00000 1.00000 9 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 +Velocities reset to random values, time 181999.80 +Velocities reset to random values, time 183999.80 +Velocities reset to random values, time 185999.80 +Velocities reset to random values, time 187999.80 +Velocities reset to random values, time 189999.80 +Velocities reset to random values, time 191999.80 +Velocities reset to random values, time 193999.80 +Velocities reset to random values, time 195999.80 +Velocities reset to random values, time 197999.80 +Velocities reset to random values, time 199999.80 + REMD synchro at 1000000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + writing restart at the end of run + + +=================================== Timing =================================== + + MD calculations setup: 3.90625E-03 + Energy & gradient evaluation: 3.68766E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 4.08898E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 408.921875000000 sec diff --git a/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD_GB000.int b/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD_GB000.int new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD_GB000.mol2 b/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD_GB000.mol2 new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD_GB000.pdb b/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD_GB000.pdb new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD_GB000.stat b/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD_GB000.stat new file mode 100644 index 0000000..e8b7baa --- /dev/null +++ b/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD_GB000.stat @@ -0,0 +1,101 @@ + 0 0.00 26.352 116.753 143.105 12.87 0.000 NaN NaN 4.851 239.075 250.000 15.552 0 + 10000 2000.00 22.873 -40.616 -17.742 4.77 0.071 0.889 0.505 0.292 207.520 250.000 8.660 0 + 20000 4000.00 35.294 -44.395 -9.100 4.41 0.214 0.769 0.444 1.265 320.210 250.000 7.983 0 + 30000 6000.00 29.287 -47.012 -17.725 4.75 0.143 0.750 0.415 0.536 265.711 250.000 8.205 0 + 40000 8000.00 27.188 -43.485 -16.297 4.72 0.143 0.818 0.512 1.123 246.663 250.000 8.072 0 + 50000 10000.00 24.674 -45.743 -21.070 4.80 0.214 0.727 0.467 1.276 223.851 250.000 8.284 0 + 60000 12000.00 26.718 -44.905 -18.187 4.46 0.143 0.846 0.472 0.456 242.398 250.000 7.934 0 + 70000 14000.00 27.258 -36.996 -9.738 4.49 0.143 0.800 0.436 0.228 247.298 250.000 8.082 0 + 80000 16000.00 30.230 -42.009 -11.779 4.44 0.143 0.818 0.446 0.668 274.264 250.000 8.027 0 + 90000 18000.00 22.905 -40.636 -17.731 5.33 0.143 0.800 0.486 0.611 207.806 250.000 8.615 0 + 100000 20000.00 22.917 -47.327 -24.410 4.46 0.286 0.692 0.490 0.495 207.914 250.000 7.954 0 + 110000 22000.00 31.738 -34.071 -2.333 4.71 0.071 0.889 0.510 0.362 287.940 270.000 8.436 0 + 120000 24000.00 35.508 -27.869 7.639 5.07 0.143 0.818 0.496 0.582 322.147 270.000 8.425 0 + 130000 26000.00 32.698 -36.919 -4.221 4.92 0.214 0.769 0.507 0.538 296.652 270.000 8.272 0 + 140000 28000.00 28.219 -33.804 -5.585 4.69 0.071 0.889 0.475 0.151 256.019 270.000 8.451 0 + 150000 30000.00 31.522 -20.801 10.721 5.62 0.000 1.000 0.473 0.423 285.984 270.000 9.201 0 + 160000 32000.00 30.123 -31.650 -1.527 4.45 0.143 0.846 0.455 0.330 273.292 270.000 8.144 0 + 170000 34000.00 35.654 -37.693 -2.039 4.78 0.071 0.917 0.508 0.835 323.469 270.000 8.308 0 + 180000 36000.00 25.182 -34.951 -9.769 5.09 0.143 0.800 0.523 0.633 228.464 270.000 8.566 0 + 190000 38000.00 23.449 -36.109 -12.660 4.96 0.143 0.778 0.444 0.490 212.746 270.000 8.552 0 + 200000 40000.00 25.762 -36.899 -11.136 4.54 0.214 0.769 0.531 0.890 233.730 270.000 8.186 0 + 210000 42000.00 28.405 -41.300 -12.895 4.93 0.143 0.818 0.438 0.290 257.705 260.000 8.491 0 + 220000 44000.00 27.455 -34.355 -6.900 4.86 0.071 0.929 0.425 0.280 249.082 260.000 8.017 0 + 230000 46000.00 25.021 -32.969 -7.947 4.72 0.071 0.889 0.470 0.497 227.007 260.000 8.293 0 + 240000 48000.00 21.243 -36.842 -15.598 4.74 0.071 0.889 0.470 0.466 192.729 260.000 8.255 0 + 250000 50000.00 28.738 -41.110 -12.372 4.89 0.143 0.846 0.444 0.234 260.727 260.000 8.371 0 + 260000 52000.00 27.681 -40.836 -13.154 4.76 0.214 0.750 0.489 0.446 251.139 260.000 8.088 0 + 270000 54000.00 29.052 -39.612 -10.560 5.01 0.214 0.727 0.450 0.837 263.573 260.000 8.538 0 + 280000 56000.00 24.863 -36.355 -11.492 5.09 0.214 0.800 0.521 0.459 225.566 260.000 8.325 0 + 290000 58000.00 24.531 -32.241 -7.710 4.95 0.071 0.889 0.434 0.654 222.559 260.000 8.461 0 + 300000 60000.00 30.401 -36.043 -5.642 4.71 0.214 0.700 0.373 0.570 275.814 260.000 8.217 0 + 310000 62000.00 27.481 -18.811 8.670 4.55 0.071 0.900 0.395 0.316 249.323 280.000 8.143 0 + 320000 64000.00 21.557 -21.464 0.092 4.88 0.143 0.750 0.420 0.965 195.574 280.000 8.787 0 + 330000 66000.00 25.592 -27.633 -2.041 4.77 0.071 0.889 0.455 0.369 232.183 280.000 8.567 0 + 340000 68000.00 25.315 -15.336 9.978 5.82 0.143 0.833 0.481 0.369 229.667 280.000 7.579 0 + 350000 70000.00 25.999 -26.365 -0.366 4.85 0.071 0.917 0.348 0.195 235.880 280.000 8.040 0 + 360000 72000.00 28.876 -27.303 1.574 4.11 0.071 0.875 0.278 0.283 261.982 280.000 7.964 0 + 370000 74000.00 24.900 -20.192 4.708 4.36 0.214 0.571 0.175 0.324 225.906 280.000 8.150 0 + 380000 76000.00 20.612 -21.773 -1.161 6.91 0.071 0.941 0.345 0.667 187.007 280.000 6.950 0 + 390000 78000.00 26.608 -31.901 -5.293 6.24 0.214 0.700 0.232 0.830 241.399 280.000 7.426 0 + 400000 80000.00 26.825 -37.489 -10.664 6.54 0.214 0.700 0.236 0.147 243.368 280.000 7.380 0 + 410000 82000.00 33.820 -38.208 -4.388 6.83 0.214 0.769 0.227 0.989 306.831 280.000 7.299 0 + 420000 84000.00 29.549 -29.334 0.214 6.96 0.357 0.643 0.214 0.650 268.080 280.000 7.278 0 + 430000 86000.00 32.208 -26.000 6.208 5.73 0.214 0.571 0.182 0.855 292.207 280.000 7.546 0 + 440000 88000.00 25.486 -29.124 -3.637 6.50 0.143 0.778 0.237 0.327 231.224 280.000 7.810 0 + 450000 90000.00 32.747 -35.937 -3.191 5.92 0.000 1.000 0.291 0.662 297.095 280.000 7.187 0 + 460000 92000.00 38.285 -39.388 -1.102 5.64 0.071 0.889 0.227 0.423 347.344 280.000 7.245 0 + 470000 94000.00 26.875 -32.474 -5.599 6.36 0.071 0.900 0.241 0.273 243.824 280.000 7.761 0 + 480000 96000.00 27.519 -38.211 -10.692 7.02 0.000 1.000 0.252 0.262 249.665 280.000 8.079 0 + 490000 98000.00 30.657 -23.242 7.415 5.83 0.071 0.857 0.234 0.728 278.136 280.000 7.287 0 + 500000 100000.00 22.438 -44.132 -21.695 5.81 0.071 0.941 0.238 0.156 203.568 280.000 7.386 0 + 510000 102000.00 29.531 -32.859 -3.327 6.90 0.071 0.875 0.256 0.815 267.921 290.000 7.417 0 + 520000 104000.00 32.515 -34.072 -1.557 7.14 0.071 0.889 0.253 0.270 294.992 290.000 7.913 0 + 530000 106000.00 32.257 -40.270 -8.014 4.54 0.214 0.750 0.265 0.538 292.652 290.000 6.666 0 + 540000 108000.00 38.907 -27.574 11.333 4.63 0.214 0.786 0.221 0.463 352.988 290.000 6.856 0 + 550000 110000.00 35.456 -28.868 6.588 6.05 0.071 0.889 0.222 0.365 321.679 290.000 7.818 0 + 560000 112000.00 29.129 -32.844 -3.715 6.62 0.143 0.750 0.239 0.362 264.275 290.000 7.902 0 + 570000 114000.00 29.303 -27.224 2.079 7.00 0.143 0.714 0.214 0.895 265.852 290.000 7.953 0 + 580000 116000.00 27.367 -29.391 -2.025 6.49 0.143 0.833 0.239 0.370 248.284 290.000 6.717 0 + 590000 118000.00 27.927 -37.271 -9.344 5.45 0.214 0.727 0.281 0.568 253.370 290.000 6.702 0 + 600000 120000.00 28.761 -29.244 -0.483 4.07 0.143 0.857 0.266 0.441 260.938 290.000 6.285 0 + 610000 122000.00 34.412 -36.405 -1.993 6.56 0.000 1.000 0.273 0.264 312.206 280.000 7.353 0 + 620000 124000.00 22.782 -31.144 -8.363 5.32 0.071 0.900 0.255 0.205 206.689 280.000 7.332 0 + 630000 126000.00 33.431 -34.376 -0.946 5.84 0.143 0.818 0.223 0.824 303.300 280.000 7.051 0 + 640000 128000.00 29.617 -38.840 -9.223 6.04 0.143 0.778 0.212 0.576 268.704 280.000 6.947 0 + 650000 130000.00 22.837 -42.569 -19.732 6.57 0.143 0.846 0.245 0.373 207.190 280.000 7.519 0 + 660000 132000.00 31.963 -38.138 -6.175 6.33 0.071 0.917 0.258 0.470 289.987 280.000 7.334 0 + 670000 134000.00 27.364 -30.281 -2.917 6.79 0.143 0.818 0.231 0.448 248.263 280.000 7.658 0 + 680000 136000.00 28.796 -37.503 -8.707 6.51 0.143 0.778 0.237 0.291 261.250 280.000 7.299 0 + 690000 138000.00 26.379 -25.744 0.635 5.72 0.286 0.692 0.255 0.282 239.321 280.000 6.878 0 + 700000 140000.00 33.338 -34.896 -1.558 6.53 0.071 0.917 0.277 0.447 302.461 280.000 7.494 0 + 710000 142000.00 31.155 -32.136 -0.981 6.74 0.071 0.917 0.242 0.656 282.651 270.000 7.661 0 + 720000 144000.00 38.536 -49.786 -11.249 6.59 0.214 0.727 0.227 0.406 349.622 270.000 7.251 0 + 730000 146000.00 29.512 -46.361 -16.850 6.73 0.143 0.818 0.236 1.041 267.744 270.000 7.393 0 + 740000 148000.00 25.204 -37.511 -12.307 5.96 0.143 0.833 0.235 0.296 228.662 270.000 7.094 0 + 750000 150000.00 31.379 -36.755 -5.375 6.23 0.214 0.769 0.224 0.503 284.690 270.000 7.438 0 + 760000 152000.00 20.258 -37.010 -16.752 6.41 0.214 0.667 0.212 0.558 183.791 270.000 7.224 0 + 770000 154000.00 27.538 -42.050 -14.512 6.80 0.143 0.833 0.250 0.332 249.841 270.000 7.529 0 + 780000 156000.00 25.611 -38.202 -12.591 6.69 0.143 0.818 0.186 0.238 232.354 270.000 7.570 0 + 790000 158000.00 24.165 -29.086 -4.921 7.31 0.143 0.778 0.227 0.488 219.236 270.000 7.855 0 + 800000 160000.00 27.433 -39.536 -12.103 6.84 0.143 0.846 0.217 0.660 248.884 270.000 7.725 0 + 810000 162000.00 26.265 -41.633 -15.368 5.80 0.143 0.846 0.255 0.888 238.287 270.000 6.939 0 + 820000 164000.00 29.461 -43.899 -14.438 6.27 0.143 0.833 0.242 0.380 267.282 270.000 7.174 0 + 830000 166000.00 25.761 -46.416 -20.655 5.98 0.143 0.857 0.260 1.244 233.714 270.000 7.014 0 + 840000 168000.00 25.714 -46.372 -20.658 6.42 0.071 0.917 0.227 0.382 233.291 270.000 7.200 0 + 850000 170000.00 31.678 -45.801 -14.122 6.82 0.071 0.889 0.253 0.650 287.403 270.000 7.288 0 + 860000 172000.00 25.667 -41.635 -15.968 6.76 0.214 0.750 0.208 0.308 232.864 270.000 7.337 0 + 870000 174000.00 30.009 -49.743 -19.734 5.99 0.143 0.846 0.259 0.636 272.261 270.000 6.887 0 + 880000 176000.00 28.238 -44.186 -15.948 6.48 0.143 0.846 0.220 0.374 256.190 270.000 7.573 0 + 890000 178000.00 28.239 -49.066 -20.827 6.45 0.071 0.923 0.266 0.703 256.195 270.000 7.280 0 + 900000 180000.00 28.448 -48.430 -19.981 6.18 0.214 0.769 0.231 0.426 258.099 270.000 7.091 0 + 910000 182000.00 22.458 -51.983 -29.524 6.33 0.214 0.800 0.245 0.445 203.753 260.000 6.910 0 + 920000 184000.00 23.166 -52.590 -29.424 6.50 0.143 0.800 0.223 0.561 210.172 260.000 7.195 0 + 930000 186000.00 29.781 -42.197 -12.416 6.20 0.071 0.909 0.248 0.906 270.193 260.000 7.126 0 + 940000 188000.00 23.610 -43.348 -19.739 6.43 0.143 0.800 0.218 0.535 214.201 260.000 7.424 0 + 950000 190000.00 28.651 -51.030 -22.379 6.26 0.071 0.909 0.252 0.425 259.935 260.000 6.937 0 + 960000 192000.00 19.809 -41.189 -21.379 6.74 0.071 0.909 0.215 0.416 179.720 260.000 7.542 0 + 970000 194000.00 29.745 -47.046 -17.301 5.84 0.143 0.818 0.252 1.068 269.866 260.000 6.855 0 + 980000 196000.00 25.932 -50.724 -24.792 5.97 0.143 0.800 0.227 0.311 235.271 260.000 6.936 0 + 990000 198000.00 30.610 -52.156 -21.546 6.16 0.143 0.778 0.222 0.347 277.712 260.000 7.177 0 + 1000000 200000.00 35.715 -46.923 -11.208 6.20 0.143 0.875 0.233 0.451 324.025 260.000 7.047 0 diff --git a/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD_GB001.stat b/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD_GB001.stat new file mode 100644 index 0000000..728fc6c --- /dev/null +++ b/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD_GB001.stat @@ -0,0 +1,101 @@ + 0 0.00 26.348 116.457 142.805 12.87 0.000 NaN NaN 4.851 239.041 260.000 15.552 1 + 10000 2000.00 25.133 -39.986 -14.853 5.18 0.143 0.778 0.182 0.493 228.021 260.000 7.918 1 + 20000 4000.00 29.434 -41.869 -12.435 4.38 0.143 0.846 0.224 0.975 267.039 260.000 7.448 1 + 30000 6000.00 28.499 -52.311 -23.812 3.31 0.429 0.684 0.313 0.860 258.561 260.000 6.515 1 + 40000 8000.00 21.960 -42.556 -20.596 3.59 0.214 0.800 0.212 0.359 199.234 260.000 7.001 1 + 50000 10000.00 25.301 -51.132 -25.831 6.88 0.214 0.700 0.164 0.674 229.543 260.000 8.728 1 + 60000 12000.00 24.267 -44.431 -20.164 2.97 0.357 0.706 0.265 0.994 220.161 260.000 6.537 1 + 70000 14000.00 29.558 -48.066 -18.508 3.44 0.214 0.812 0.264 0.264 268.167 260.000 6.719 1 + 80000 16000.00 24.695 -51.039 -26.345 3.15 0.143 0.867 0.312 0.140 224.042 260.000 6.431 1 + 90000 18000.00 21.859 -49.942 -28.084 3.26 0.357 0.667 0.218 0.442 198.312 260.000 7.193 1 + 100000 20000.00 25.283 -46.699 -21.417 3.88 0.286 0.733 0.185 0.542 229.378 260.000 7.238 1 + 110000 22000.00 27.123 -54.792 -27.668 3.58 0.214 0.786 0.308 0.423 246.078 250.000 6.636 1 + 120000 24000.00 25.847 -50.638 -24.791 3.20 0.286 0.667 0.197 0.527 234.499 250.000 6.850 1 + 130000 26000.00 23.980 -54.774 -30.794 3.46 0.286 0.714 0.240 0.454 217.559 250.000 7.109 1 + 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too large 13.1422754398498 + 116.029582274567 split increased to 2 itime 758704 + itsplit 1 + acceleration/energy drift too large 3.41747475833185 + 13.4339669368362 split increased to 2 itime 838551 + itsplit 1 + acceleration/energy drift too large 3.71742133081590 + 10.6994920169804 split increased to 2 itime 901586 + itsplit 1 + acceleration/energy drift too large 5.85586638546090 + 32.0267335060996 split increased to 2 itime 952591 + itsplit 1 + acceleration/energy drift too large 4.35176193394494 + 17.8601965405730 split increased to 2 itime 423749 + itsplit 1 + acceleration/energy drift too large 6.35063367866793 + 23.3002154732349 split increased to 2 itime 440141 + itsplit 1 + acceleration/energy drift too large 3.04249904414962 + 14.8372516883679 split increased to 2 itime 872309 + itsplit 1 + acceleration/energy drift too large 13.9985202763454 + 180.256222535901 split increased to 2 itime 933361 + itsplit 1 + acceleration/energy drift too large 4.70850050204889 + 81.9786848387011 split increased to 4 itime 933361 + itsplit 2 + acceleration/energy drift too large 8.53248617887914 + 294.920487885814 split increased to 4 itime 933362 + itsplit 1 + acceleration/energy drift too large 0.866062211160740 + 12.4796006298037 split increased to 8 itime 933362 + itsplit 1 + acceleration/energy drift too large 0.319834786688390 + 28.9886287270650 split increased to 32 itime 522451 + itsplit 14 + acceleration/energy drift too large 6.52407659162635 + 10.9486166580287 split increased to 2 itime 601734 + itsplit 1 + acceleration/energy drift too large 7.46008497587622 + 17.4798062964939 split increased to 2 itime 637606 + itsplit 1 + acceleration/energy drift too large 6.58681003627660 + 35.8884424993307 split increased to 2 itime 821789 + itsplit 1 + acceleration/energy drift too large 3.98112262830457 + 53.6973759462634 split increased to 4 itime 821789 + itsplit 1 diff --git a/examples/unres/new/REMD/Langevin/ff_1l2y/start.mat b/examples/unres/new/REMD/Langevin/ff_1l2y/start.mat new file mode 100755 index 0000000..fbd17cc --- /dev/null +++ b/examples/unres/new/REMD/Langevin/ff_1l2y/start.mat @@ -0,0 +1,12 @@ +#PBS -N lang-1l2y +#PBS -q dque +#PBS -l nodes=2:ppn=8 +# #PBS -l mem=4gb +#PBS -l walltime=2:00:00 + +setenv MPIRUN "/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/bin/mpirun " +setenv NPROCS `cat $PBS_NODEFILE | wc -l` + +cd $PBS_O_WORKDIR +$MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS unres.csh + diff --git a/examples/unres/new/REMD/Langevin/ff_1l2y/unres.csh b/examples/unres/new/REMD/Langevin/ff_1l2y/unres.csh new file mode 100755 index 0000000..822da15 --- /dev/null +++ b/examples/unres/new/REMD/Langevin/ff_1l2y/unres.csh @@ -0,0 +1,29 @@ +#!/bin/csh +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1L2Y_REMD +setenv OUT1FILE YES +#----------------------------------------------------------------------------- +#setenv UNRES_BIN /users/czarek/UNRES/export_v3/bin/unres_120111_mpich1_newparm.exe +#setenv UNRES_BIN /users/pk376/unres3/master/bin/unres/MD/unres_MD_Tc-pgf90.exe +setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe +#----------------------------------------------------------------------------- +#setenv DD /users/czarek/UNRES/export_v3/PARAM +setenv DD /users/aks255/newUNRES/unres/PARAM +setenv BONDPAR $DD/bond_AM1.parm +setenv THETPAR $DD/theta_abinitio.parm +setenv THETPARPDB $DD/thetaml.5parm +setenv ROTPARPDB $DD/scgauss.parm +setenv ROTPAR $DD/rotamers_AM1_aura.10022007.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/scinter_${POT}.parm +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +#setenv SCCORPAR $DD/rotcorr_AM1.parm +setenv SCCORPAR $DD/sccor_pdb_shelly.dat +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +setenv PRINT_PARM NO +#----------------------------------------------------------------------------- +$UNRES_BIN $* diff --git a/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD.inp b/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD.inp new file mode 100644 index 0000000..dd737ac --- /dev/null +++ b/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD.inp @@ -0,0 +1,18 @@ +1L2Y with Langevin thermostat in ff_gab Replica Exchange MD simulation +SEED=-3059743 PDBREF RE EXTCONF RESCALE_MODE=2 +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.20 damax=10.0 lang=1 & +t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=64 +nrep=16 nstex=100000 tlist mlist traj1file rest1file sync nsyn=100000 + 250 260 270 280 290 300 310 320 330 340 350 360 370 380 390 400 + 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 +WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & +WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & +WVDWPP=0.11371 WHPB=1.00000 & +CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0 +../../../1L2Y.pdb +22 + D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO + SER D + 0 + 0 diff --git a/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD.intin b/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD.out_GB000 b/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD.out_GB000 new file mode 100644 index 0000000..38df490 --- /dev/null +++ b/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD.out_GB000 @@ -0,0 +1,1608 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_REMD.inp + Output file : 1L2Y_REMD.out_GB000 + + Sidechain potential file : + /users/czarek/UNRES/export_v3/PARAM/scinter_GB.parm + SCp potential file : /users/czarek/UNRES/export_v3/PARAM/scp.parm + Electrostatic potential file : + /users/czarek/UNRES/export_v3/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/czarek/UNRES/export_v3/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/czarek/UNRES/export_v3/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/czarek/UNRES/export_v3/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/czarek/UNRES/export_v3/PARAM/rotcorr_AM1.parm + Bond & inertia constant file : /users/czarek/UNRES/export_v3/PARAM/bond.parm + Bending parameter file : + /users/czarek/UNRES/export_v3/PARAM/thetaml.5parm + Rotamer parameter file : + /users/czarek/UNRES/export_v3/PARAM/scgauss.parm + Threading database : + /users/czarek/UNRES/export_v3/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 04/08/11 11:00AM by czarek + ++++ Compile info ++++ + Version 2.5 build 36 + compiled Thu Dec 1 05:12:23 2011 + compiled by czarek@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.8-68.fc13.x86_64 + OS version: #1 SMP Thu Feb 17 15:03:58 UTC 2011 + flags: + CPPFLAGS = -DCRYST_BOND -DCRYST_THETA -DCRYST_S... + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -O3 -ip -w + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + BIN = ../bin/unres_120111_mpich1_oldparm.exe + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + ++++ End of compile info ++++ + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed= -3059742 + ran_num 0.273754117333397 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 2 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 1000000 + Initial time step of numerical integration: 0.20000 natural units + 9.78000 fs +A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. +Short-range force cutoff 2.00 lambda 0.30 +Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 +Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 + Maximum velocity threshold to reduce velocities: 20.00000 + Frequency of property output: 10000 + Frequency of coordinate output: 10000 + +Langevin dynamics calculation with direct integration of Langevin equations + + Temperature: 300.00000 + Viscosity of the solvent: 0.89040 + Radius of solvent molecule: 1.40000 + Scaling factor of the friction forces: 0.02000 + Eta of the solvent in natural units: 49.27846 + +Radii of site types and friction coefficients and std's of stochastic forces of fully exposed sites + + p 5.00 6.30764 6.13033 + CYS 5.00 6.30764 6.13033 + MET 6.20 7.49033 6.68037 + PHE 6.80 8.08167 6.93906 + ILE 6.20 7.49033 6.68037 + LEU 6.30 7.58888 6.72418 + VAL 5.80 7.09610 6.50220 + TRP 7.20 8.47589 7.10629 + TYR 6.90 8.18022 6.98124 + ALA 4.60 5.91342 5.93567 + GLY 3.80 5.12496 5.52580 + THR 5.60 6.89898 6.41125 + SER 4.80 6.11053 6.03378 + GLN 6.10 7.39177 6.63628 + ASN 5.70 6.99754 6.45688 + GLU 6.10 7.39177 6.63628 + ASP 5.60 6.89898 6.41125 + HIS 6.20 7.49033 6.68037 + ARG 6.80 8.08167 6.93906 + LYS 6.30 7.58888 6.72418 + PRO 5.60 6.89898 6.41125 + +============================== End of MD run setup ============================= + + REMD setup + NREP= 16 + NSTEX= 100000 + SYNC= T + NSYN= 100000 + TRAJCACHE= 1 + tlist 250.000000000000 260.000000000000 270.000000000000 + 280.000000000000 290.000000000000 300.000000000000 + 310.000000000000 320.000000000000 330.000000000000 + 340.000000000000 350.000000000000 360.000000000000 + 370.000000000000 380.000000000000 390.000000000000 + 400.000000000000 + mlist 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 1 + Total number of replicas 16 + +============================== End of REMD run setup ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file ../../../1L2Y.pdb + Nres: 21 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 + 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 + 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 + 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 + 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 + 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 + 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 + 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 + 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 + 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 + 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 + 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 + 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 + 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 + 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 + 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 + 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 + 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 + 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 + 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 + 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 + 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 +nsup= 20 nstart_sup= 2 + ITEL + 1 21 0 + 2 14 1 + 3 5 1 + 4 8 1 + 5 4 1 + 6 13 1 + 7 7 1 + 8 5 1 + 9 19 1 + 10 16 1 + 11 10 1 + 12 10 2 + 13 20 1 + 14 12 1 + 15 12 1 + 16 10 1 + 17 18 2 + 18 20 2 + 19 20 2 + 20 20 1 + 21 12 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +ASN 2 -180.0 180.0 +LEU 3 -180.0 180.0 +TYR 4 -180.0 180.0 +ILE 5 -180.0 180.0 +GLN 6 -180.0 180.0 +TRP 7 -180.0 180.0 +LEU 8 -180.0 180.0 +LYS 9 -180.0 180.0 +ASP 10 -180.0 180.0 +GLY 11 -180.0 180.0 +GLY 12 -180.0 180.0 +PRO 13 -180.0 180.0 +SER 14 -180.0 180.0 +SER 15 -180.0 180.0 +GLY 16 -180.0 180.0 +ARG 17 -180.0 180.0 +PRO 18 -180.0 180.0 +PRO 19 -180.0 180.0 +PRO 20 -180.0 180.0 +SER 21 -180.0 180.0 +D 22 -180.0 180.0 +nsup= 20 + nsup= 20 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 21 + IZ_SC= 0 + Contact order: 0.308441558441558 + Shifting contacts: 2 2 + 1 ILE 5 ASN 2 + 2 TRP 7 TYR 4 + 3 LEU 8 TYR 4 + 4 LEU 8 ILE 5 + 5 LYS 9 GLN 6 + 6 GLY 12 TRP 7 + 7 GLY 12 LEU 8 + 8 SER 14 GLY 11 + 9 SER 15 ASP 10 + 10 SER 15 GLY 11 + 11 PRO 19 TRP 7 + 12 PRO 20 LEU 3 + 13 PRO 20 TYR 4 + 14 PRO 20 TRP 7 +Extended chain initial geometry. + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000 +GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Replica exchange molecular dynamics (REMD) calculation. + +******************************************************************************** + + Calling chainbuild + Calling REMD + MREMD 16 time before 1.562500000000000E-002 + NREP= 16 + i2rep 1 2 3 4 5 6 7 8 9 10 + 11 12 13 14 15 16 + i2set 1 1 1 1 1 1 1 1 1 1 + 1 1 1 1 1 1 + i,j,il,il1,i_index(i,j,il,il1) +ifirst 1 + nupa 1: 2 +ndowna 1: + nupa 2: 3 +ndowna 2: 1 + nupa 3: 4 +ndowna 3: 2 + nupa 4: 5 +ndowna 4: 3 + nupa 5: 6 +ndowna 5: 4 + nupa 6: 7 +ndowna 6: 5 + nupa 7: 8 +ndowna 7: 6 + nupa 8: 9 +ndowna 8: 7 + nupa 9: 10 +ndowna 9: 8 + nupa 10: 11 +ndowna 10: 9 + nupa 11: 12 +ndowna 11: 10 + nupa 12: 13 +ndowna 12: 11 + nupa 13: 14 +ndowna 13: 12 + nupa 14: 15 +ndowna 14: 13 + nupa 15: 16 +ndowna 15: 14 + nupa 16: +ndowna 16: 15 + REMD Temperature: 250.00000 +====================MD calculation start==================== + Initial velocities randomly generated + Initial velocities + 0 0.12886 0.05495 0.00594 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 -0.15678 -0.01140 -0.13996 -0.01907 -0.05287 -0.09020 + 3 0.13945 0.00982 0.14258 -0.00794 -0.01506 0.13649 + 4 0.08867 0.20048 -0.00070 -0.12014 0.00095 -0.12042 + 5 -0.26468 -0.26163 -0.04016 -0.18982 -0.08866 0.05577 + 6 0.02379 -0.08578 0.00111 0.01956 0.02164 0.06186 + 7 0.12819 0.09785 0.10098 0.02754 0.11147 0.13591 + 8 -0.14509 0.04829 -0.04514 -0.08097 -0.05546 0.05046 + 9 0.00076 -0.06136 -0.11724 0.10533 -0.04728 -0.13041 + 10 0.26677 -0.07152 0.11926 0.06679 0.00076 0.10353 + 11 -0.37573 0.13788 -0.01625 0.00000 0.00000 0.00000 + 12 0.25693 -0.01210 0.07525 0.00000 0.00000 0.00000 + 13 -0.30693 0.08532 -0.09866 -0.02731 0.02783 -0.12092 + 14 0.37412 0.00837 -0.02785 0.22008 -0.17506 -0.02567 + 15 -0.12997 -0.03897 0.10342 -0.05840 -0.13283 -0.09576 + 16 -0.10187 -0.01487 0.01414 0.00000 0.00000 0.00000 + 17 0.07953 -0.04324 0.04216 0.02274 -0.12698 -0.03734 + 18 -0.15697 -0.13183 -0.12179 0.12163 -0.01552 -0.05818 + 19 0.12232 0.08896 -0.00534 0.01069 0.09294 -0.02183 + 20 -0.07573 -0.15222 0.15039 0.06752 -0.08884 -0.20281 + 21 0.00000 0.00000 0.00000 0.05227 0.09999 -0.05798 + 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + -1.398625787343875E-017 -2.031580523222126E-017 -5.717010517610002E-018 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044 +LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795 +TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147 +ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530 +GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291 +TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994 +LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795 +LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786 +ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078 +GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000 +GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000 +PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456 +SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587 +SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587 +GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000 +ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767 +PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456 +PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456 +PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456 +SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587 +D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 180.000 180.000 +GLY 12 3.800 90.000 180.000 0.000 180.000 180.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 180.000 180.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 180.000 180.000 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -1.947821E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -7.520330E+00 WEIGHT= 8.010569D-01 (p-p) +EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching) +EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending) +ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 2.664535E-15 WEIGHT= 2.223965D+00 (torsional) +ETORSD= -2.547586E+00 WEIGHT= 1.930120D+00 (double torsional) +EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -4.501075E+00 WEIGHT= 5.672548D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.197932E+01 WEIGHT= 1.970561D-01 (electrostatic-local) +ETURN3= -1.258124E+00 WEIGHT= 2.073316D+00 (turns, 3rd order) +ETURN4= 9.498513E+00 WEIGHT= 8.760064D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 2.138049E+01 (total) + +Initial: + Kinetic energy 2.17187E+01 + potential energy 2.13805E+01 + total energy 4.30992E+01 + + maximum acceleration 9.38160E-01 + + Setup time 2.343750000000000E-002 + REMD synchro at 100000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 35.6445312500000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + REMD exchange temp,ene + 1 250.00000 -47.72112 + -45.28467 36.49890 -55.69137 -38.10953 0.00000 0.00000 + -0.39474 11.47348 -4.11253 0.00000 -27.63380 66.59361 + 6.20586 -0.96646 0.00000 -34.34480 14.12708 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 260.00000 -51.21402 + -41.92903 43.27258 -75.17740 -53.97091 0.00000 0.00000 + -4.96593 13.30304 -2.14006 0.00000 -35.61128 75.49043 + 8.00258 0.52171 0.00000 -29.73406 14.16146 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 270.00000 -39.06015 + -44.03371 39.50961 -73.72884 -51.25994 0.00000 0.00000 + 5.17982 14.13072 -3.95916 0.00000 -30.47553 65.22951 + 8.19769 0.01388 0.00000 -16.99110 24.08166 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 280.00000 -47.29872 + -44.18968 39.02600 -67.82983 -49.98829 0.00000 0.00000 + 0.66424 14.30977 -5.01908 0.00000 -28.93974 68.82341 + 7.74557 -0.80729 0.00000 -30.21227 13.21175 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 290.00000 -46.58529 + -43.03197 39.90474 -73.86583 -52.46260 0.00000 0.00000 + -3.15353 15.21754 -7.59320 0.00000 -31.52301 64.07322 + 5.10205 1.45082 0.00000 -23.90761 20.63711 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 300.00000 -44.28424 + -42.66558 42.55606 -80.29526 -58.94761 0.00000 0.00000 + -3.54503 17.31949 -2.25355 0.00000 -33.34445 82.34579 + 7.66096 -0.84157 0.00000 -30.24980 15.32784 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 310.00000 -47.79395 + -43.26278 40.02820 -73.79692 -52.60533 0.00000 0.00000 + -4.05692 14.97057 -1.36656 0.00000 -34.25422 77.30936 + 7.79054 1.79154 0.00000 -30.08318 9.00636 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 320.00000 -31.29257 + -35.77407 33.79856 -57.21373 -39.04777 0.00000 0.00000 + -0.53189 10.28261 -3.87058 0.00000 -34.29071 81.06284 + 6.39669 2.44805 0.00000 -34.35783 17.53061 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 330.00000 -31.56096 + -42.67189 27.04914 -38.27185 -23.94040 0.00000 0.00000 + 6.55607 7.53480 1.82857 0.00000 -27.86359 102.37634 + 3.38610 -1.35624 0.00000 -28.40438 17.87778 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 340.00000 -16.44986 + -39.00627 27.30433 -43.39420 -29.53701 0.00000 0.00000 + 0.09902 11.02282 -3.15416 0.00000 -31.16194 71.13221 + 4.29584 0.53845 0.00000 -32.08956 35.85824 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 350.00000 -21.49026 + -36.25163 23.06622 -37.42469 -25.75027 0.00000 0.00000 + -1.18142 9.83188 -0.15634 0.00000 -26.45039 72.25645 + 5.05833 0.99601 0.00000 -29.26346 20.97726 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 360.00000 -23.59922 + -31.49580 24.08799 -35.88102 -22.69463 0.00000 0.00000 + 6.06181 8.92983 2.53620 0.00000 -28.20599 78.59084 + 3.69922 -0.06874 0.00000 -21.74070 11.64028 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 370.00000 -19.95582 + -31.20616 18.81099 -23.11645 -15.47964 0.00000 0.00000 + -0.41301 5.06699 -2.16739 0.00000 -31.63237 69.02417 + 8.56737 0.22580 0.00000 -26.01202 18.07756 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 380.00000 -5.02147 + -27.23107 16.96553 -18.39200 -9.65125 0.00000 0.00000 + 3.42972 5.78812 3.06388 0.00000 -21.15766 84.65644 + 4.45262 -2.75294 0.00000 -23.90508 18.50996 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 390.00000 -13.32334 + -28.91120 13.54622 -9.60239 -6.50429 0.00000 0.00000 + 8.60496 4.10844 5.01705 0.00000 -20.72392 106.28163 + 1.41880 -1.67317 0.00000 -18.89898 12.01652 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 400.00000 -22.57457 + -32.22012 19.11866 -19.61685 -14.33612 0.00000 0.00000 + 13.63742 5.34706 4.84508 0.00000 -21.58873 64.48186 + 1.77180 -1.12441 0.00000 -27.24399 11.71417 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + Enter exchnge, remd_m 1 nodes 16 + remd_m(1) 1 + i 1 + i 1 nupa(0,i) 1 + i 1 nupa(0,i) 1 + i 1 nupa(0,i) 1 + i 1 nupa(0,i) 1 + i 1 nupa(0,i) 1 + i 1 nupa(0,i) 1 + i 1 nupa(0,i) 1 + i 1 nupa(0,i) 1 + i 9 nupa(0,i) 1 + i 10 nupa(0,i) 1 + i 10 nupa(0,i) 1 + i 10 nupa(0,i) 1 + i 10 nupa(0,i) 1 + i 14 nupa(0,i) 1 + i 14 nupa(0,i) 1 + NREP 16 +ACC 1 250.00000 1.00000 1 +ACC 2 260.00000 1.00000 1 +ACC 3 270.00000 1.00000 1 +ACC 4 280.00000 1.00000 1 +ACC 5 290.00000 1.00000 1 +ACC 6 300.00000 1.00000 1 +ACC 7 310.00000 1.00000 1 +ACC 8 320.00000 0.00000 1 +ACC 9 330.00000 0.00000 1 +ACC 10 340.00000 1.00000 1 +ACC 11 350.00000 1.00000 1 +ACC 12 360.00000 1.00000 1 +ACC 13 370.00000 0.00000 1 +ACC 14 380.00000 1.00000 1 +ACC 15 390.00000 1.00000 1 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + REMD synchro at 200000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 72.9882812500000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + REMD exchange temp,ene + 1 320.00000 -36.09026 + -35.57380 30.12143 -58.02354 -40.96965 0.00000 0.00000 + -0.18858 14.34337 -3.13612 0.00000 -31.57124 52.45834 + 7.44949 0.26982 0.00000 -24.92748 14.47054 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 250.00000 -70.88157 + -48.37331 56.69413 -105.72916 -80.68222 0.00000 0.00000 + -5.11453 17.75485 -1.78070 0.00000 -32.56096 55.83646 + 8.60584 0.07982 0.00000 -24.14402 11.91265 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 260.00000 -55.11716 + -42.34618 49.67494 -97.60782 -72.00674 0.00000 0.00000 + 0.33982 18.69638 -3.55492 0.00000 -32.23302 64.03553 + 8.82407 0.74522 0.00000 -13.00850 11.28532 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 270.00000 -64.25461 + -45.50387 49.09878 -95.70267 -68.70334 0.00000 0.00000 + -4.16316 18.81725 -3.03839 0.00000 -35.10980 71.33619 + 8.05653 -0.99205 0.00000 -18.10727 9.89360 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 280.00000 -52.82239 + -41.39844 47.27315 -91.47558 -64.58239 0.00000 0.00000 + -6.47974 17.21561 -7.90235 0.00000 -31.18298 66.78096 + 5.87662 1.66316 0.00000 -15.87925 14.54892 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 290.00000 -41.98239 + -43.12143 31.03464 -52.27353 -34.34925 0.00000 0.00000 + 2.38617 12.52422 -0.46823 0.00000 -30.62821 76.53731 + 5.75685 -0.67517 0.00000 -34.44475 14.49469 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 300.00000 -46.31214 + -42.21357 33.71481 -59.99837 -41.92200 0.00000 0.00000 + 1.41786 12.81988 -2.38025 0.00000 -31.27397 60.92427 + 7.26448 0.72467 0.00000 -29.07343 11.15042 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 310.00000 -44.79801 + -42.15726 30.18170 -46.62046 -31.01245 0.00000 0.00000 + 4.74952 9.98911 -0.78774 0.00000 -32.51366 58.85390 + 5.59490 -0.37061 0.00000 -33.69672 13.80485 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 330.00000 -34.70939 + -40.51613 27.19232 -37.74725 -25.84051 0.00000 0.00000 + 9.47325 9.03988 2.43770 0.00000 -33.28557 91.79806 + 4.57764 -0.90151 0.00000 -33.82775 14.62540 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 370.00000 -26.30625 + -41.70080 20.48121 -16.90059 -11.74205 0.00000 0.00000 + 5.26049 3.83644 6.15542 0.00000 -23.91046 71.55014 + 2.81148 -0.50637 0.00000 -30.00677 17.94379 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 340.00000 -40.78031 + -43.15077 28.26059 -35.90101 -24.14173 0.00000 0.00000 + 4.36359 5.23604 1.66117 0.00000 -31.34424 68.48367 + 8.82840 0.44039 0.00000 -37.66141 7.29591 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 350.00000 -17.94916 + -33.95115 24.92936 -31.57584 -22.58865 0.00000 0.00000 + -1.23087 7.84184 -1.74040 0.00000 -26.82314 94.32330 + 3.76986 1.26558 0.00000 -32.61345 16.31654 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 360.00000 -14.21735 + -31.17071 17.86679 -17.60386 -10.27389 0.00000 0.00000 + 0.11432 4.22986 1.40886 0.00000 -26.96916 94.10584 + 4.20149 -0.87487 0.00000 -23.95475 19.20924 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 400.00000 -6.08416 + -28.48365 13.68646 -11.75754 -6.35851 0.00000 0.00000 + 4.87744 5.94721 2.89178 0.00000 -22.15588 86.98359 + 4.54728 -0.80155 0.00000 -20.65987 18.00369 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 380.00000 4.51641 + -21.03927 13.40438 -6.26758 -3.64605 0.00000 0.00000 + 4.94083 4.41851 4.32079 0.00000 -25.04874 94.96405 + 2.20402 -0.70703 0.00000 -17.56263 21.18941 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 390.00000 -13.74244 + -39.83443 25.17892 -31.76761 -20.57477 0.00000 0.00000 + 2.84606 5.83074 3.66552 0.00000 -20.84524 86.92463 + 2.46470 2.18616 0.00000 -33.63010 22.39828 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + Enter exchnge, remd_m 1 nodes 16 + remd_m(1) 1 + i 2 + i 2 nupa(0,i) 1 + i 3 nupa(0,i) 1 + i 3 nupa(0,i) 1 + i 3 nupa(0,i) 1 + i 6 nupa(0,i) 1 + i 6 nupa(0,i) 1 + i 6 nupa(0,i) 1 + i 6 nupa(0,i) 1 + i 9 nupa(0,i) 1 + i 9 nupa(0,i) 1 + i 12 nupa(0,i) 1 + i 12 nupa(0,i) 1 + i 12 nupa(0,i) 1 + i 15 nupa(0,i) 1 + i 15 nupa(0,i) 1 + NREP 16 +ACC 1 250.00000 0.50000 2 +ACC 2 260.00000 1.00000 2 +ACC 3 270.00000 1.00000 2 +ACC 4 280.00000 0.50000 2 +ACC 5 290.00000 1.00000 2 +ACC 6 300.00000 1.00000 2 +ACC 7 310.00000 1.00000 2 +ACC 8 320.00000 0.00000 2 +ACC 9 330.00000 0.50000 2 +ACC 10 340.00000 0.50000 2 +ACC 11 350.00000 1.00000 2 +ACC 12 360.00000 1.00000 2 +ACC 13 370.00000 0.00000 2 +ACC 14 380.00000 1.00000 2 +ACC 15 390.00000 1.00000 2 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 + REMD synchro at 300000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 111.316406250000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + REMD exchange temp,ene + 1 310.00000 -39.24211 + -39.43016 27.98494 -47.40913 -31.59799 0.00000 0.00000 + -3.19939 11.69099 -6.18331 0.00000 -32.86392 85.25792 + 4.76914 2.84134 0.00000 -33.15652 14.59360 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 250.00000 -65.59230 + -41.86304 53.26537 -106.31719 -79.30779 0.00000 0.00000 + -7.90163 19.17148 -4.30680 0.00000 -32.00657 74.27941 + 8.41001 0.60678 0.00000 -14.64087 8.08146 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 280.00000 -49.69058 + -41.42689 45.20250 -94.38876 -70.60143 0.00000 0.00000 + -2.78132 18.68136 0.14037 0.00000 -32.18680 63.00085 + 9.20751 -2.71424 0.00000 15.86188 15.46655 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 260.00000 -59.66430 + -44.20330 57.19185 -121.30786 -90.40673 0.00000 0.00000 + -5.45616 19.89415 -1.04643 0.00000 -28.18714 72.16162 + 9.03949 -0.45385 0.00000 18.13918 14.70931 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 270.00000 -47.63871 + -40.70139 41.06028 -77.61710 -54.53754 0.00000 0.00000 + -4.42236 16.66473 -5.33257 0.00000 -33.01997 83.97260 + 5.99339 1.32656 0.00000 -25.68744 14.34899 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 320.00000 -26.41888 + -29.83890 25.49355 -40.27917 -25.61923 0.00000 0.00000 + -0.71990 8.65763 -3.54314 0.00000 -30.64698 54.90424 + 3.86954 3.25548 0.00000 -30.24653 16.64158 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 290.00000 -45.77582 + -42.78902 35.18351 -67.87050 -48.09066 0.00000 0.00000 + 0.89375 14.05019 -2.34454 0.00000 -30.54458 84.57223 + 8.53939 -1.59769 0.00000 -11.07288 12.03606 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 300.00000 -46.47145 + -41.57072 31.33748 -49.52933 -33.47829 0.00000 0.00000 + -1.66029 11.39151 -0.73576 0.00000 -28.73175 61.09639 + 3.82580 -0.02112 0.00000 -24.49838 9.17040 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 340.00000 -18.74294 + -34.62648 22.98095 -33.01375 -21.77907 0.00000 0.00000 + 8.50544 9.59388 5.60049 0.00000 -30.02606 128.34261 + 3.63645 -1.80783 0.00000 -29.84613 15.20624 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 360.00000 -7.40614 + -37.04607 19.73609 -18.28432 -12.24547 0.00000 0.00000 + 10.34254 5.72812 6.02645 0.00000 -21.78500 83.60590 + 3.84138 -4.34078 0.00000 -28.06237 27.85848 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 330.00000 -13.24481 + -37.97116 24.53873 -30.73381 -19.69913 0.00000 0.00000 + 4.90462 5.92363 0.11855 0.00000 -26.48587 145.70203 + 4.56305 0.35277 0.00000 -33.79883 18.31325 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 370.00000 -12.27971 + -33.24525 22.32395 -26.41466 -16.97034 0.00000 0.00000 + 6.01354 3.42487 2.44538 0.00000 -26.86842 130.89486 + 3.43825 1.08228 0.00000 -29.17340 17.39505 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 350.00000 -27.39640 + -36.12901 23.97917 -35.15390 -23.26830 0.00000 0.00000 + 4.67851 8.94961 0.75389 0.00000 -26.57944 69.86682 + 4.57740 -1.03546 0.00000 -29.04757 15.16725 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 390.00000 -15.51313 + -33.06794 16.98711 -17.46081 -11.04691 0.00000 0.00000 + 5.39802 3.99045 4.05883 0.00000 -20.40801 62.04349 + 3.52281 -1.61725 0.00000 -24.10480 20.30483 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 400.00000 -13.49620 + -27.64723 10.88102 -7.84761 -4.48975 0.00000 0.00000 + 7.37756 3.07752 4.02718 0.00000 -22.00708 83.67112 + 2.44194 -1.01385 0.00000 -16.00688 17.12660 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 380.00000 3.64522 + -28.16321 17.88617 -18.90892 -10.91707 0.00000 0.00000 + -0.40039 5.75101 2.91668 0.00000 -25.98969 85.83876 + 4.30650 0.94845 0.00000 -26.23261 29.93059 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + Enter exchnge, remd_m 1 nodes 16 + remd_m(1) 1 + i 2 + i 2 nupa(0,i) 1 + i 2 nupa(0,i) 1 + i 5 nupa(0,i) 1 + i 5 nupa(0,i) 1 + i 5 nupa(0,i) 1 + i 5 nupa(0,i) 1 + i 1 nupa(0,i) 1 + i 1 nupa(0,i) 1 + i 11 nupa(0,i) 1 + i 11 nupa(0,i) 1 + i 11 nupa(0,i) 1 + i 11 nupa(0,i) 1 + i 11 nupa(0,i) 1 + i 16 nupa(0,i) 1 + i 16 nupa(0,i) 1 + NREP 16 +ACC 1 250.00000 0.66667 3 +ACC 2 260.00000 0.66667 3 +ACC 3 270.00000 1.00000 3 +ACC 4 280.00000 0.66667 3 +ACC 5 290.00000 1.00000 3 +ACC 6 300.00000 0.66667 3 +ACC 7 310.00000 1.00000 3 +ACC 8 320.00000 0.00000 3 +ACC 9 330.00000 0.66667 3 +ACC 10 340.00000 0.66667 3 +ACC 11 350.00000 1.00000 3 +ACC 12 360.00000 1.00000 3 +ACC 13 370.00000 0.00000 3 +ACC 14 380.00000 1.00000 3 +ACC 15 390.00000 1.00000 3 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 + REMD synchro at 400000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 148.046875000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + REMD exchange temp,ene + 1 320.00000 -33.32207 + -43.78033 36.24307 -61.80857 -45.04384 0.00000 0.00000 + 1.29290 14.40348 -0.70201 0.00000 -26.58513 70.66385 + 6.24324 -0.53137 0.00000 -30.35816 16.40366 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 260.00000 -60.28110 + -48.81073 48.09340 -93.55294 -69.83329 0.00000 0.00000 + -0.93210 17.59150 -5.01886 0.00000 -30.22021 89.09698 + 8.75113 0.05498 0.00000 -14.40434 11.93969 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 270.00000 -53.12899 + -39.15087 49.10421 -105.82645 -77.04005 0.00000 0.00000 + 0.20078 19.61625 -3.59812 0.00000 -29.24808 46.52780 + 12.02585 -1.82099 0.00000 6.26081 10.20899 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 250.00000 -67.82835 + -41.78486 58.67123 -122.67452 -89.00559 0.00000 0.00000 + -5.37302 17.88663 -6.43421 0.00000 -28.86118 52.11190 + 9.34784 1.40227 0.00000 8.84744 13.49170 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 300.00000 -40.82416 + -44.32184 33.19045 -44.85445 -28.27598 0.00000 0.00000 + 4.69344 9.85075 -3.88664 0.00000 -27.50034 78.05985 + 4.42273 0.32579 0.00000 -32.33312 8.68015 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 310.00000 -37.22735 + -39.73529 27.91504 -41.05399 -26.90996 0.00000 0.00000 + -0.01510 8.39663 -2.33934 0.00000 -30.68314 93.37603 + 4.17346 0.20052 0.00000 -27.38247 13.91891 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 280.00000 -52.03459 + -41.97902 34.06070 -61.09087 -44.33822 0.00000 0.00000 + 2.32346 12.42302 -1.62584 0.00000 -29.43502 50.05359 + 6.72925 -1.32153 0.00000 -19.63644 11.63958 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 290.00000 -43.01978 + -41.93767 35.46829 -65.62386 -48.08425 0.00000 0.00000 + 1.44521 14.00541 -3.46566 0.00000 -27.89956 67.09850 + 7.48444 -0.19662 0.00000 -26.72069 13.76994 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 330.00000 -37.22007 + -46.92153 24.35775 -29.63468 -18.72919 0.00000 0.00000 + 1.92841 6.59071 2.88784 0.00000 -28.62588 64.58733 + 4.58777 -0.35093 0.00000 -30.04103 19.73482 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 350.00000 -17.21010 + -32.85186 17.25994 -20.35113 -12.41558 0.00000 0.00000 + 4.86122 6.44065 3.02021 0.00000 -28.66755 81.07511 + 2.36898 0.69600 0.00000 -25.41113 23.13030 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 370.00000 -16.29611 + -37.98408 24.92962 -37.10986 -22.12604 0.00000 0.00000 + 5.55178 9.39783 2.64289 0.00000 -26.02877 59.45596 + 6.49546 -0.59710 0.00000 -22.44724 22.82502 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 360.00000 -8.34890 + -28.24829 19.16684 -22.88570 -14.51931 0.00000 0.00000 + 6.45801 5.84816 2.23918 0.00000 -26.84159 112.21634 + 4.95674 0.29825 0.00000 -25.24437 14.70455 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 340.00000 -20.74267 + -36.02456 25.02826 -36.09360 -23.94926 0.00000 0.00000 + -0.67315 7.64965 -1.06001 0.00000 -33.40257 94.11565 + 7.75705 0.16025 0.00000 -29.38466 21.09135 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 380.00000 -13.35805 + -30.83822 25.40645 -37.60224 -24.23862 0.00000 0.00000 + 1.94550 9.30819 1.26901 0.00000 -21.98505 76.86640 + 4.64099 -1.77883 0.00000 -32.91453 15.19330 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 390.00000 -10.57066 + -30.78995 21.11210 -26.22946 -14.99758 0.00000 0.00000 + 3.54625 8.26257 3.60538 0.00000 -24.94586 104.10098 + 3.41418 0.34044 0.00000 -28.13352 14.20081 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 400.00000 4.67315 + -24.88181 13.51934 -9.02630 -4.36188 0.00000 0.00000 + 13.53701 4.50214 3.13020 0.00000 -19.96293 108.47750 + 2.51575 -1.08898 0.00000 -16.44025 19.81379 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + Enter exchnge, remd_m 1 nodes 16 + remd_m(1) 1 + i 4 + i 4 nupa(0,i) 1 + i 2 nupa(0,i) 1 + i 2 nupa(0,i) 1 + i 7 nupa(0,i) 1 + i 7 nupa(0,i) 1 + i 5 nupa(0,i) 1 + i 5 nupa(0,i) 1 + i 5 nupa(0,i) 1 + i 9 nupa(0,i) 1 + i 9 nupa(0,i) 1 + i 10 nupa(0,i) 1 + i 10 nupa(0,i) 1 + i 10 nupa(0,i) 1 + i 10 nupa(0,i) 1 + i 10 nupa(0,i) 1 + NREP 16 +ACC 1 250.00000 0.50000 4 +ACC 2 260.00000 0.75000 4 +ACC 3 270.00000 0.75000 4 +ACC 4 280.00000 0.75000 4 +ACC 5 290.00000 0.75000 4 +ACC 6 300.00000 0.75000 4 +ACC 7 310.00000 1.00000 4 +ACC 8 320.00000 0.00000 4 +ACC 9 330.00000 0.75000 4 +ACC 10 340.00000 0.50000 4 +ACC 11 350.00000 1.00000 4 +ACC 12 360.00000 1.00000 4 +ACC 13 370.00000 0.25000 4 +ACC 14 380.00000 1.00000 4 +ACC 15 390.00000 1.00000 4 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + REMD synchro at 500000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 184.902343750000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + REMD exchange temp,ene + 1 310.00000 -22.95287 + -37.84036 31.11192 -56.04894 -40.93099 0.00000 0.00000 + 4.43499 14.22469 0.30094 0.00000 -32.32954 66.71617 + 9.42706 -1.77200 0.00000 -34.12508 24.66176 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 270.00000 -60.40464 + -40.45816 49.92260 -106.34886 -78.79906 0.00000 0.00000 + -7.29181 19.52764 -2.12792 0.00000 -33.85381 73.50910 + 9.34126 -0.05628 0.00000 2.52665 8.90691 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 260.00000 -49.59287 + -43.62665 53.78242 -111.96135 -83.56831 0.00000 0.00000 + -0.28055 20.63014 -3.95672 0.00000 -27.58141 60.46984 + 9.07713 -1.66288 0.00000 23.38277 21.17032 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 250.00000 -59.91067 + -43.59519 63.92255 -134.40879 -98.46938 0.00000 0.00000 + -7.29141 19.55003 -8.77481 0.00000 -19.52444 73.89718 + 8.36062 1.05986 0.00000 41.31443 14.23143 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 320.00000 -26.92779 + -34.99024 33.78621 -57.85594 -37.60531 0.00000 0.00000 + -5.09147 12.12786 -3.55265 0.00000 -30.24517 94.52995 + 5.44977 0.92001 0.00000 -25.25128 14.55689 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 300.00000 -40.46581 + -43.32357 42.74727 -80.55608 -60.72142 0.00000 0.00000 + 0.95775 17.17315 -2.01612 0.00000 -33.87851 85.10705 + 8.70482 0.07530 0.00000 -20.49048 15.58294 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 290.00000 -45.64814 + -42.93956 32.58962 -55.72545 -36.67552 0.00000 0.00000 + 4.02899 11.42389 -2.67572 0.00000 -33.76195 64.04015 + 6.12643 2.43149 0.00000 -27.47976 13.87960 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 280.00000 -48.94857 + -44.67611 47.97446 -91.67703 -66.74920 0.00000 0.00000 + -2.88460 18.71016 -4.41357 0.00000 -33.65829 93.46131 + 7.63654 -0.14951 0.00000 -8.17336 13.99605 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 340.00000 -24.20072 + -42.34942 27.61121 -41.44962 -29.73056 0.00000 0.00000 + 2.43399 9.90477 1.73588 0.00000 -29.15541 90.04918 + 6.54119 -0.34608 0.00000 -30.25547 21.27056 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 400.00000 -5.00110 + -21.46598 11.26011 -5.49735 -2.73819 0.00000 0.00000 + 10.20192 2.50576 5.74364 0.00000 -21.25952 97.99785 + -0.18277 -1.57884 0.00000 -15.08576 16.19095 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 360.00000 -19.76051 + -30.74974 17.25420 -19.51401 -12.35869 0.00000 0.00000 + 1.15473 4.60011 3.63612 0.00000 -24.74180 86.07590 + 5.13682 -1.12147 0.00000 -26.33678 12.00541 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 350.00000 -23.53171 + -36.84224 25.97535 -36.22958 -22.84578 0.00000 0.00000 + 1.87174 8.74918 0.25154 0.00000 -26.92866 69.93576 + 3.74620 -0.62302 0.00000 -32.84098 20.01648 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 330.00000 -19.08322 + -34.63109 22.02880 -25.94498 -15.81873 0.00000 0.00000 + 4.34688 6.05709 1.64904 0.00000 -23.62877 60.44533 + 5.11610 -2.55393 0.00000 -31.98614 19.82215 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 370.00000 -22.48789 + -36.82832 21.03139 -21.20493 -12.84048 0.00000 0.00000 + 1.62628 5.65011 3.39300 0.00000 -27.85725 69.75333 + 3.24569 -0.84488 0.00000 -28.93421 20.82531 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 380.00000 -13.07844 + -33.35002 21.76398 -28.79411 -17.82894 0.00000 0.00000 + 5.62967 7.15664 2.79481 0.00000 -23.15512 69.81190 + 4.13867 -1.06239 0.00000 -23.79723 20.91093 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 390.00000 5.04340 + -21.53189 14.65297 -10.94897 -6.26161 0.00000 0.00000 + 12.64140 4.48583 4.17256 0.00000 -15.11365 67.69753 + 2.59445 -2.35670 0.00000 -21.26950 17.75922 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + Enter exchnge, remd_m 1 nodes 16 + remd_m(1) 1 + i 4 + i 4 nupa(0,i) 1 + i 3 nupa(0,i) 1 + i 3 nupa(0,i) 1 + i 8 nupa(0,i) 1 + i 7 nupa(0,i) 1 + i 7 nupa(0,i) 1 + i 1 nupa(0,i) 1 + i 1 nupa(0,i) 1 + i 13 nupa(0,i) 1 + i 13 nupa(0,i) 1 + i 13 nupa(0,i) 1 + i 13 nupa(0,i) 1 + i 13 nupa(0,i) 1 + i 13 nupa(0,i) 1 + i 13 nupa(0,i) 1 + NREP 16 +ACC 1 250.00000 0.40000 5 +ACC 2 260.00000 0.80000 5 +ACC 3 270.00000 0.60000 5 +ACC 4 280.00000 0.60000 5 +ACC 5 290.00000 0.80000 5 +ACC 6 300.00000 0.60000 5 +ACC 7 310.00000 1.00000 5 +ACC 8 320.00000 0.00000 5 +ACC 9 330.00000 0.80000 5 +ACC 10 340.00000 0.60000 5 +ACC 11 350.00000 1.00000 5 +ACC 12 360.00000 1.00000 5 +ACC 13 370.00000 0.40000 5 +ACC 14 380.00000 1.00000 5 +ACC 15 390.00000 0.80000 5 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 + REMD synchro at 600000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 223.453125000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 7.812500000000000E-003 + REMD exchange temp,ene + 1 320.00000 -29.48477 + -36.52666 31.94333 -61.22262 -44.09779 0.00000 0.00000 + 2.37741 14.11744 -3.80325 0.00000 -31.72708 80.83570 + 7.01537 0.19329 0.00000 -27.05699 19.91128 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 260.00000 -54.26223 + -46.96860 50.10074 -98.25793 -72.75355 0.00000 0.00000 + -4.58176 18.28506 -6.08678 0.00000 -29.85893 81.37371 + 8.58771 0.84902 0.00000 -34.39823 19.73499 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 270.00000 -52.97749 + -46.10165 42.04555 -79.17813 -57.65507 0.00000 0.00000 + 0.21906 16.35009 -2.98889 0.00000 -29.56936 65.00011 + 7.35726 -0.82398 0.00000 -25.26260 15.49073 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 250.00000 -56.91604 + -49.45542 59.41398 -117.78642 -85.80870 0.00000 0.00000 + -5.15665 20.44757 -1.23662 0.00000 -32.83238 82.25546 + 8.97273 0.43862 0.00000 21.99849 18.78316 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 310.00000 -30.31740 + -40.42527 25.86496 -36.16179 -24.93121 0.00000 0.00000 + 0.49238 9.31588 -0.82691 0.00000 -30.78222 70.50821 + 3.19817 0.40274 0.00000 -31.65778 24.22747 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 290.00000 -32.02804 + -35.90065 36.98446 -73.56563 -53.48945 0.00000 0.00000 + -1.34140 16.44279 -4.98472 0.00000 -31.29515 91.18206 + 5.85931 1.12318 0.00000 -26.71063 20.79180 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 300.00000 -26.29053 + -31.76069 24.60316 -39.66943 -25.53503 0.00000 0.00000 + 2.22108 9.04003 -1.18656 0.00000 -28.92052 82.06419 + 6.98241 -0.17639 0.00000 -25.90128 10.93265 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 280.00000 -46.99474 + -39.87279 43.21948 -87.50633 -65.85565 0.00000 0.00000 + -0.79862 17.33690 -0.92139 0.00000 -33.93619 102.97589 + 9.43469 -2.08056 0.00000 -3.49661 10.82034 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 330.00000 -27.60859 + -40.35113 22.53113 -26.67770 -18.09045 0.00000 0.00000 + 5.99092 7.71043 4.25260 0.00000 -27.22312 79.54487 + 5.23779 -1.99884 0.00000 -32.78154 15.55739 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 400.00000 -10.61885 + -36.70980 22.08380 -22.57474 -13.75765 0.00000 0.00000 + -2.34913 6.77599 1.57320 0.00000 -21.72450 77.91555 + 0.95631 0.16082 0.00000 -27.16422 25.73165 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 350.00000 -35.26255 + -42.02008 23.25464 -31.29363 -20.68149 0.00000 0.00000 + 1.14271 8.98484 0.11531 0.00000 -24.53130 63.26367 + 4.83295 -1.45856 0.00000 -27.56324 12.52383 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 340.00000 -17.29825 + -34.83266 22.64181 -23.25224 -14.77692 0.00000 0.00000 + 7.81488 6.20572 5.32749 0.00000 -21.68140 80.77137 + 2.16072 -0.96321 0.00000 -31.59187 13.81993 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 390.00000 -13.28680 + -32.79510 16.64566 -11.69613 -7.60199 0.00000 0.00000 + 5.23489 2.95949 5.61024 0.00000 -23.42163 82.53349 + 2.88590 1.81088 0.00000 -22.66147 16.64952 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 360.00000 -13.30640 + -36.29057 23.26581 -20.93494 -11.50562 0.00000 0.00000 + 10.26055 2.03859 7.91089 0.00000 -22.19198 96.95821 + 2.46786 -1.99204 0.00000 -26.98316 18.45157 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 370.00000 -16.11788 + -31.70443 22.83022 -30.00856 -18.03166 0.00000 0.00000 + 0.36895 8.52664 3.15549 0.00000 -28.20804 67.50380 + 4.26876 0.12271 0.00000 -25.11169 18.36307 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 380.00000 12.80397 + -23.92715 15.24858 -13.82821 -8.82677 0.00000 0.00000 + 6.26276 3.99388 3.71615 0.00000 -19.23178 119.92317 + 3.50524 0.82055 0.00000 -23.22241 22.92043 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + Enter exchnge, remd_m 1 nodes 16 + remd_m(1) 1 + i 4 + i 4 nupa(0,i) 1 + i 4 nupa(0,i) 1 + i 3 nupa(0,i) 1 + i 3 nupa(0,i) 1 + i 6 nupa(0,i) 1 + i 7 nupa(0,i) 1 + i 7 nupa(0,i) 1 + i 7 nupa(0,i) 1 + i 7 nupa(0,i) 1 + i 12 nupa(0,i) 1 + i 12 nupa(0,i) 1 + i 12 nupa(0,i) 1 + i 12 nupa(0,i) 1 + i 12 nupa(0,i) 1 + i 13 nupa(0,i) 1 + NREP 16 +ACC 1 250.00000 0.50000 6 +ACC 2 260.00000 0.66667 6 +ACC 3 270.00000 0.66667 6 +ACC 4 280.00000 0.50000 6 +ACC 5 290.00000 0.66667 6 +ACC 6 300.00000 0.66667 6 +ACC 7 310.00000 1.00000 6 +ACC 8 320.00000 0.16667 6 +ACC 9 330.00000 0.66667 6 +ACC 10 340.00000 0.66667 6 +ACC 11 350.00000 1.00000 6 +ACC 12 360.00000 1.00000 6 +ACC 13 370.00000 0.50000 6 +ACC 14 380.00000 0.83333 6 +ACC 15 390.00000 0.83333 6 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 1.171875000000000E-002 + REMD synchro at 700000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 260.054687500000 0.000000000000000E+000 + REMD writing rst time= 7.812500000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + REMD exchange temp,ene + 1 310.00000 -33.42278 + -34.57132 26.29596 -47.10517 -32.72607 0.00000 0.00000 + 1.12648 11.54213 0.50164 0.00000 -29.68884 69.60084 + 5.28274 -1.97676 0.00000 -30.09344 17.03038 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 250.00000 -74.27546 + -49.80754 59.43776 -119.78657 -87.61707 0.00000 0.00000 + -5.63912 20.72624 -1.63075 0.00000 -29.85917 64.67974 + 8.67067 -1.15766 0.00000 5.93085 9.40441 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 280.00000 -46.71745 + -38.95490 44.65580 -95.36729 -70.31765 0.00000 0.00000 + -1.04239 19.33641 -5.25992 0.00000 -31.07810 69.56752 + 7.85250 -0.49196 0.00000 -3.03226 17.93464 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 260.00000 -66.05960 + -48.36138 52.78668 -100.21203 -73.03212 0.00000 0.00000 + -7.13729 15.66837 -5.20348 0.00000 -33.53070 78.97032 + 8.53241 2.84413 0.00000 -24.78521 12.08537 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 300.00000 -39.70552 + -39.67331 43.34528 -94.76953 -65.31982 0.00000 0.00000 + 3.65237 20.05990 -2.65829 0.00000 -31.85232 68.81058 + 9.97967 0.35624 0.00000 -2.31222 13.01675 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 290.00000 -36.10482 + -35.75961 40.46675 -83.78131 -60.57093 0.00000 0.00000 + -2.35531 18.14423 -5.50392 0.00000 -33.31695 79.94796 + 7.16690 0.87259 0.00000 -24.66167 20.88140 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 330.00000 -32.43657 + -37.08832 25.80384 -42.05626 -27.74655 0.00000 0.00000 + 1.22560 9.39085 -3.44986 0.00000 -30.15427 103.92556 + 5.01838 1.29175 0.00000 -23.63020 11.27907 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 270.00000 -50.79075 + -41.92464 46.83160 -91.27008 -65.81932 0.00000 0.00000 + 0.17358 18.29421 -3.58093 0.00000 -31.60855 92.51940 + 8.80380 -1.80346 0.00000 -1.14053 8.39387 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 320.00000 -23.12542 + -36.95548 26.66483 -42.70125 -29.70161 0.00000 0.00000 + 6.46954 10.83705 -0.85992 0.00000 -29.87348 79.41444 + 5.91670 -0.69749 0.00000 -32.53428 22.09491 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 390.00000 -10.39076 + -28.39206 22.10234 -33.19604 -21.66665 0.00000 0.00000 + 7.05022 7.88183 3.37652 0.00000 -26.11627 87.31457 + 3.93672 -1.73189 0.00000 -13.50664 18.91706 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 340.00000 -22.84966 + -31.51291 14.84070 -12.75079 -7.64553 0.00000 0.00000 + 12.80574 3.02796 6.15698 0.00000 -21.47899 78.45195 + 1.09186 -1.76796 0.00000 -21.74482 12.44027 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 380.00000 -8.96085 + -35.11268 23.57802 -29.49570 -18.08907 0.00000 0.00000 + 2.83624 8.89263 5.33577 0.00000 -23.65664 88.23637 + 3.81455 -1.28464 0.00000 -32.00640 21.66806 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 400.00000 -1.00690 + -25.94394 14.13956 -13.32407 -8.87029 0.00000 0.00000 + 7.66559 5.51912 4.75844 0.00000 -19.42506 99.79172 + 3.45274 -0.82167 0.00000 -22.75130 16.73616 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 350.00000 -39.26803 + -39.44177 25.28443 -36.84983 -25.94241 0.00000 0.00000 + 0.31541 9.38087 -1.34761 0.00000 -32.79726 78.89528 + 5.26760 0.34628 0.00000 -30.55142 11.35798 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 360.00000 -9.26880 + -31.60158 22.30394 -21.54931 -13.30926 0.00000 0.00000 + 10.91911 5.20782 2.72838 0.00000 -22.86735 90.76368 + 2.53001 -2.97362 0.00000 -25.43123 19.30030 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 370.00000 -8.47838 + -30.03360 22.49718 -25.67648 -17.20331 0.00000 0.00000 + 2.96407 5.44771 3.36558 0.00000 -24.02249 70.92442 + 2.98779 -0.58449 0.00000 -28.78093 22.83226 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + Enter exchnge, remd_m 1 nodes 16 + remd_m(1) 1 + i 2 + i 2 nupa(0,i) 1 + i 2 nupa(0,i) 1 + i 8 nupa(0,i) 1 + i 8 nupa(0,i) 1 + i 8 nupa(0,i) 1 + i 8 nupa(0,i) 1 + i 1 nupa(0,i) 1 + i 9 nupa(0,i) 1 + i 9 nupa(0,i) 1 + i 11 nupa(0,i) 1 + i 11 nupa(0,i) 1 + i 11 nupa(0,i) 1 + i 11 nupa(0,i) 1 + i 11 nupa(0,i) 1 + i 11 nupa(0,i) 1 + NREP 16 +ACC 1 250.00000 0.57143 7 +ACC 2 260.00000 0.57143 7 +ACC 3 270.00000 0.71429 7 +ACC 4 280.00000 0.57143 7 +ACC 5 290.00000 0.71429 7 +ACC 6 300.00000 0.57143 7 +ACC 7 310.00000 0.85714 7 +ACC 8 320.00000 0.28571 7 +ACC 9 330.00000 0.57143 7 +ACC 10 340.00000 0.71429 7 +ACC 11 350.00000 1.00000 7 +ACC 12 360.00000 1.00000 7 +ACC 13 370.00000 0.57143 7 +ACC 14 380.00000 0.85714 7 +ACC 15 390.00000 0.71429 7 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 1.171875000000000E-002 + REMD synchro at 800000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 296.742187500000 0.000000000000000E+000 + REMD writing rst time= 0.000000000000000E+000 + REMD writing traj time= 3.906250000000000E-003 + REMD exchange temp,ene + 1 310.00000 -52.49833 + -48.37745 37.82871 -72.00472 -51.61994 0.00000 0.00000 + 0.23493 15.85599 -4.57230 0.00000 -31.74760 78.50573 + 7.57535 0.46560 0.00000 -32.05238 12.55596 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 260.00000 -59.29707 + -43.21135 54.38956 -116.10702 -86.88580 0.00000 0.00000 + -4.96415 19.71426 -0.74174 0.00000 -31.38887 77.87775 + 9.67441 -0.43111 0.00000 8.16927 14.65551 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 270.00000 -53.76897 + -42.97449 49.55885 -97.72094 -73.16096 0.00000 0.00000 + 0.06991 18.89783 -2.49466 0.00000 -31.82942 66.23884 + 9.09660 -1.86758 0.00000 -3.57471 13.50118 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 250.00000 -72.68176 + -50.03926 57.81799 -117.05389 -85.04568 0.00000 0.00000 + -6.73722 19.12879 -2.69983 0.00000 -31.01386 75.92890 + 9.65220 -0.40328 0.00000 -5.53452 11.85998 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 290.00000 -60.85591 + -46.62723 51.31358 -97.87794 -73.48270 0.00000 0.00000 + -3.04563 19.43540 -1.13641 0.00000 -33.97005 59.06330 + 9.40994 -2.03072 0.00000 -15.73724 7.86453 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 280.00000 -44.01388 + -41.92842 45.13767 -87.52059 -64.64334 0.00000 0.00000 + -4.31140 16.91594 -6.18912 0.00000 -33.94645 114.35557 + 8.82578 0.45439 0.00000 -33.19245 16.75537 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 320.00000 -24.59315 + -38.62707 31.39710 -43.04382 -29.60695 0.00000 0.00000 + 0.24817 10.27214 -2.42143 0.00000 -28.96968 81.22491 + 5.36197 -0.76295 0.00000 -36.47946 18.49806 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 300.00000 -48.43881 + -36.20358 35.98165 -74.98090 -53.94419 0.00000 0.00000 + -2.10876 14.95228 -2.81699 0.00000 -33.57096 74.96337 + 6.97557 0.57105 0.00000 -17.52302 10.24766 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 330.00000 -33.67005 + -43.34011 22.66659 -26.11090 -17.15574 0.00000 0.00000 + 2.29138 6.59472 2.95619 0.00000 -25.47026 78.10955 + 2.30244 -0.86801 0.00000 -31.98059 17.51968 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 380.00000 -24.60232 + -38.21119 26.83512 -43.10627 -29.94735 0.00000 0.00000 + -1.67108 11.64814 -0.21184 0.00000 -30.06568 95.53555 + 6.49576 0.93767 0.00000 -32.40274 14.62056 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 390.00000 -7.44293 + -28.52064 17.78334 -15.25472 -9.63419 0.00000 0.00000 + 9.58768 4.48583 5.85964 0.00000 -20.61842 64.38608 + 0.64848 -1.82127 0.00000 -25.27458 22.64652 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 370.00000 -21.33792 + -34.94474 20.06020 -24.11408 -15.93092 0.00000 0.00000 + 4.77495 6.29349 1.66720 0.00000 -31.31490 114.58734 + 4.94942 -0.34134 0.00000 -26.31570 15.96124 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 400.00000 -12.02457 + -31.23190 19.92443 -23.81837 -13.88831 0.00000 0.00000 + 0.25574 3.96865 1.40524 0.00000 -27.80764 67.96686 + 4.63725 1.56873 0.00000 -27.42387 25.15738 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 340.00000 -28.63071 + -40.36935 27.85752 -47.37034 -32.54372 0.00000 0.00000 + 1.99359 11.53253 -0.35031 0.00000 -25.86688 88.17472 + 6.30155 0.11180 0.00000 -24.34726 13.08387 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 350.00000 -14.09970 + -30.14658 14.35396 -10.07312 -6.43248 0.00000 0.00000 + 9.70050 4.03200 4.39393 0.00000 -22.38995 87.48430 + -0.61700 -3.19680 0.00000 -19.30418 22.08478 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 360.00000 -34.13228 + -42.18790 29.06076 -45.14172 -28.25711 0.00000 0.00000 + 0.72960 10.94698 -0.64706 0.00000 -31.89520 64.56453 + 4.76777 -0.49580 0.00000 -30.98457 20.58834 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + Enter exchnge, remd_m 1 nodes 16 + remd_m(1) 1 + i 4 + i 4 nupa(0,i) 1 + i 2 nupa(0,i) 1 + i 2 nupa(0,i) 1 + i 6 nupa(0,i) 1 + i 6 nupa(0,i) 1 + i 6 nupa(0,i) 1 + i 6 nupa(0,i) 1 + i 7 nupa(0,i) 1 + i 7 nupa(0,i) 1 + i 7 nupa(0,i) 1 + i 7 nupa(0,i) 1 + i 7 nupa(0,i) 1 + i 7 nupa(0,i) 1 + i 7 nupa(0,i) 1 + i 11 nupa(0,i) 1 + NREP 16 +ACC 1 250.00000 0.50000 8 +ACC 2 260.00000 0.62500 8 +ACC 3 270.00000 0.62500 8 +ACC 4 280.00000 0.62500 8 +ACC 5 290.00000 0.75000 8 +ACC 6 300.00000 0.62500 8 +ACC 7 310.00000 0.75000 8 +ACC 8 320.00000 0.37500 8 +ACC 9 330.00000 0.62500 8 +ACC 10 340.00000 0.75000 8 +ACC 11 350.00000 1.00000 8 +ACC 12 360.00000 1.00000 8 +ACC 13 370.00000 0.62500 8 +ACC 14 380.00000 0.75000 8 +ACC 15 390.00000 0.75000 8 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + REMD synchro at 900000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 333.421875000000 0.000000000000000E+000 + REMD writing rst time= 0.000000000000000E+000 + REMD writing traj time= 3.906250000000000E-003 + REMD exchange temp,ene + 1 300.00000 -39.37142 + -37.70743 35.97951 -64.53458 -46.52604 0.00000 0.00000 + 1.29286 13.74948 -1.17868 0.00000 -33.06338 60.03777 + 9.35550 0.02174 0.00000 -28.83890 10.36921 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 270.00000 -59.99407 + -46.51840 56.13368 -111.72828 -84.80752 0.00000 0.00000 + -2.30849 19.62663 -3.53739 0.00000 -32.18469 66.00900 + 10.77934 0.61238 0.00000 -8.83552 11.21615 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 260.00000 -60.22198 + -47.14636 55.36500 -115.30851 -87.44252 0.00000 0.00000 + -1.39650 19.16449 -3.32154 0.00000 -26.87632 68.22081 + 8.91515 0.35871 0.00000 27.49956 14.17266 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 250.00000 -66.60792 + -47.14550 70.51424 -145.06757 -107.50309 0.00000 0.00000 + -6.86011 19.66899 -2.65886 0.00000 -24.59398 76.78230 + 9.78391 -0.43590 0.00000 40.10315 14.97280 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 280.00000 -44.62438 + -43.39274 43.14454 -82.07037 -59.44897 0.00000 0.00000 + -0.89613 17.24032 -4.82265 0.00000 -31.10450 61.26654 + 8.72172 -0.21603 0.00000 -26.10431 18.42467 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 310.00000 -36.29501 + -34.08181 33.39759 -61.45942 -44.06265 0.00000 0.00000 + -2.74212 13.86343 -4.63733 0.00000 -33.31958 68.85867 + 6.70004 0.97698 0.00000 -34.12209 14.31384 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 380.00000 -30.04251 + -35.83508 28.82301 -41.68265 -26.15827 0.00000 0.00000 + -1.84102 8.63517 -5.30698 0.00000 -30.96290 74.29149 + 5.02413 1.89398 0.00000 -36.59666 12.78514 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 290.00000 -37.65409 + -40.97977 38.87837 -75.43905 -55.37660 0.00000 0.00000 + -6.91800 15.80309 -5.00627 0.00000 -31.40494 69.35885 + 10.03633 0.67851 0.00000 -36.91622 20.41196 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 320.00000 -35.56073 + -42.58778 39.83165 -75.75042 -51.54869 0.00000 0.00000 + -0.60470 15.52617 1.21130 0.00000 -29.23253 88.89973 + 6.77978 -1.00132 0.00000 -28.40509 15.72459 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 370.00000 -24.10867 + -39.33594 26.92437 -40.16423 -26.08765 0.00000 0.00000 + -0.08859 8.98205 0.71417 0.00000 -27.82999 73.88459 + 7.51033 -0.63041 0.00000 -29.13454 17.23255 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 400.00000 9.65384 + -16.60610 7.82531 -2.72664 -1.53386 0.00000 0.00000 + 9.66527 2.88500 3.94553 0.00000 -19.16994 84.61275 + 1.87987 -0.77138 0.00000 -10.51505 23.31166 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 360.00000 -24.65039 + -34.26701 21.67900 -26.41217 -16.97926 0.00000 0.00000 + 4.93458 6.51143 0.41039 0.00000 -28.98993 81.23595 + 3.44857 0.84510 0.00000 -30.33421 15.58189 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 390.00000 -24.27906 + -38.12628 18.94223 -17.51700 -12.19844 0.00000 0.00000 + 11.00079 5.72643 4.51815 0.00000 -22.62970 94.92972 + 1.74748 -2.90717 0.00000 -28.00462 14.74256 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 330.00000 -36.31559 + -42.01580 32.38496 -49.41460 -34.72714 0.00000 0.00000 + 2.13074 10.93802 -3.31719 0.00000 -33.07663 84.10453 + 5.59560 0.19097 0.00000 -33.13366 16.51154 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 340.00000 -17.09580 + -29.46708 14.80565 -11.12296 -7.72990 0.00000 0.00000 + 10.56236 4.14100 3.15088 0.00000 -24.57611 83.85839 + 0.93299 -2.34285 0.00000 -19.39945 18.09069 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 350.00000 -4.57197 + -22.76420 12.23913 -7.68931 -4.68817 0.00000 0.00000 + 8.84310 3.56951 4.42786 0.00000 -20.37785 97.14405 + -1.10495 -1.85407 0.00000 -16.26399 18.65316 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 + Enter exchnge, remd_m 1 nodes 16 + remd_m(1) 1 + i 4 + i 4 nupa(0,i) 1 + i 3 nupa(0,i) 1 + i 3 nupa(0,i) 1 + i 5 nupa(0,i) 1 + i 5 nupa(0,i) 1 + i 1 nupa(0,i) 1 + i 1 nupa(0,i) 1 + i 1 nupa(0,i) 1 + i 1 nupa(0,i) 1 + i 15 nupa(0,i) 1 + i 16 nupa(0,i) 1 + i 16 nupa(0,i) 1 + i 16 nupa(0,i) 1 + i 16 nupa(0,i) 1 + i 16 nupa(0,i) 1 + NREP 16 +ACC 1 250.00000 0.44444 9 +ACC 2 260.00000 0.66667 9 +ACC 3 270.00000 0.55556 9 +ACC 4 280.00000 0.66667 9 +ACC 5 290.00000 0.66667 9 +ACC 6 300.00000 0.66667 9 +ACC 7 310.00000 0.77778 9 +ACC 8 320.00000 0.44444 9 +ACC 9 330.00000 0.55556 9 +ACC 10 340.00000 0.66667 9 +ACC 11 350.00000 1.00000 9 +ACC 12 360.00000 1.00000 9 +ACC 13 370.00000 0.66667 9 +ACC 14 380.00000 0.77778 9 +ACC 15 390.00000 0.77778 9 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + REMD synchro at 1000000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + writing restart at the end of run + + +=================================== Timing =================================== + + MD calculations setup: 3.90625E-03 + Energy & gradient evaluation: 3.11520E+02 + Stochastic MD setup: 3.90625E-03 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.70621E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 370.644531250000 sec diff --git a/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD_GB000.int b/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD_GB000.int new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD_GB000.mol2 b/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD_GB000.mol2 new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD_GB000.pdb b/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD_GB000.pdb new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD_GB000.stat b/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD_GB000.stat new file mode 100644 index 0000000..c658aed --- /dev/null +++ b/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD_GB000.stat @@ -0,0 +1,101 @@ + 0 0.00 21.719 21.380 43.099 12.87 0.000 NaN NaN 0.938 197.043 250.000 15.552 0 + 10000 2000.00 32.527 -20.238 12.289 13.11 0.000 NaN NaN 0.642 295.098 250.000 17.017 0 + 20000 4000.00 25.456 -23.297 2.158 10.61 0.000 NaN NaN 2.516 230.947 250.000 15.354 0 + 30000 6000.00 30.693 -13.530 17.163 8.11 0.000 NaN NaN 2.563 278.465 250.000 12.704 0 + 40000 8000.00 26.410 -32.810 -6.400 6.50 0.286 0.429 0.201 1.622 239.607 250.000 9.783 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a/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD_GB001.stat b/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD_GB001.stat new file mode 100644 index 0000000..72c8a88 --- /dev/null +++ b/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD_GB001.stat @@ -0,0 +1,101 @@ + 0 0.00 27.710 21.377 49.087 12.87 0.000 NaN NaN 0.938 251.403 260.000 15.552 1 + 10000 2000.00 23.456 -24.247 -0.791 10.51 0.071 0.000 0.136 2.193 212.806 260.000 14.192 1 + 20000 4000.00 27.340 -26.636 0.704 9.97 0.071 0.750 0.227 1.799 248.040 260.000 12.226 1 + 30000 6000.00 34.169 -29.944 4.224 10.68 0.143 0.500 0.170 1.429 309.996 260.000 13.391 1 + 40000 8000.00 43.566 -27.285 16.281 10.82 0.000 1.000 0.182 2.356 395.251 260.000 13.329 1 + 50000 10000.00 29.931 -28.684 1.247 10.83 0.071 0.500 0.159 0.856 271.549 260.000 13.337 1 + 60000 12000.00 25.818 -38.121 -12.303 8.40 0.071 0.900 0.264 2.232 234.236 260.000 9.682 1 + 70000 14000.00 39.450 -24.443 15.008 7.23 0.000 1.000 0.295 1.577 357.915 260.000 10.193 1 + 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+cd $PBS_O_WORKDIR +$MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS unres.csh + diff --git a/examples/unres/new/REMD/Langevin/ff_gab/unres.csh b/examples/unres/new/REMD/Langevin/ff_gab/unres.csh new file mode 100755 index 0000000..9416d51 --- /dev/null +++ b/examples/unres/new/REMD/Langevin/ff_gab/unres.csh @@ -0,0 +1,25 @@ +#!/bin/csh +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1L2Y_REMD +setenv OUT1FILE YES +#----------------------------------------------------------------------------- +setenv UNRES_BIN /users/czarek/UNRES/export_v3/bin/unres_120111_mpich1_oldparm.exe +#----------------------------------------------------------------------------- +setenv DD /users/czarek/UNRES/export_v3/PARAM +setenv BONDPAR $DD/bond.parm +setenv THETPAR $DD/thetaml.5parm +setenv THETPARPDB $DD/thetaml.5parm +setenv ROTPARPDB $DD/scgauss.parm +setenv ROTPAR $DD/scgauss.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/scinter_${POT}.parm +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +setenv SCCORPAR $DD/rotcorr_AM1.parm +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +setenv PRINT_PARM NO +#----------------------------------------------------------------------------- +$UNRES_BIN $* diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD.inp b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD.inp new file mode 100644 index 0000000..eaa0b1b --- /dev/null +++ b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD.inp @@ -0,0 +1,19 @@ +1L2Y with Nose-Hoover thermostat in ff_1l2y Replica Exchange MD simulation +SEED=-3059743 PDBREF RE EXTCONF RESCALE_MODE=2 RESPA +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 XIRESP & +t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=64 NOSEHOOVER96 & +Q_NP=1.0 +nrep=16 nstex=100000 tlist mlist traj1file rest1file sync nsyn=100000 + 250 260 270 280 290 300 310 320 330 340 350 360 370 380 390 400 + 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 +WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & +WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0 & +CUTOFF=7.00000 WCORR4=0.00000 +../../../1L2Y.pdb +22 + D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO + SER D + 0 + 0 diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD.intin b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD.out_GB000 b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD.out_GB000 new file mode 100644 index 0000000..152bc32 --- /dev/null +++ b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD.out_GB000 @@ -0,0 +1,697 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_REMD.inp + Output file : 1L2Y_REMD.out_GB000 + + Sidechain potential file : + /users/aks255/newUNRES/unres/PARAM/scinter_GB.parm + SCp potential file : /users/aks255/newUNRES/unres/PARAM/scp.parm + Electrostatic potential file : + /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/sccor_pdb_shelly.dat + Bond & inertia constant file : + /users/aks255/newUNRES/unres/PARAM/bond_AM1.parm + Bending parameter file : + /users/aks255/newUNRES/unres/PARAM/theta_abinitio.parm + Rotamer parameter file : + /users/aks255/newUNRES/unres/PARAM/rotamers_AM1_aura.10022007.parm + Threading database : + /users/aks255/newUNRES/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 2.5 build 298 + compiled Thu Jul 5 05:49:13 2012 + compiled by jal47@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.9-69.fc13.x86_64 + OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -g -ip -w -CB + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + Start reading THETA_PDB + End reading THETA_PDB + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 2 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 1000000 + Initial time step of numerical integration: 0.10000 natural units + 4.89000 fs +A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. +Short-range force cutoff 2.00 lambda 0.30 +Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 +Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 + Maximum velocity threshold to reduce velocities: 20.00000 + Frequency of property output: 10000 + Frequency of coordinate output: 10000 +Nose-Hoover bath calculation +Mol.Phys. 87 1117 (1996) Martyna et al. +NVT-XI-RESPA algorithm + Temperature: 300.00000 + Q = 1.00000 + +============================== End of MD run setup ============================= + + REMD setup + NREP= 16 + NSTEX= 100000 + SYNC= T + NSYN= 100000 + TRAJCACHE= 1 + tlist 250.000000000000 260.000000000000 270.000000000000 + 280.000000000000 290.000000000000 300.000000000000 + 310.000000000000 320.000000000000 330.000000000000 + 340.000000000000 350.000000000000 360.000000000000 + 370.000000000000 380.000000000000 390.000000000000 + 400.000000000000 + mlist 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 1 + Total number of replicas 16 + +============================== End of REMD run setup ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file ../../../1L2Y.pdb + Nres: 21 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 + 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 + 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 + 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 + 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 + 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 + 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 + 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 + 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 + 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 + 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 + 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 + 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 + 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 + 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 + 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 + 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 + 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 + 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 + 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 + 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 + 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 +nsup= 20 nstart_sup= 2 + ITEL + 1 21 0 + 2 14 1 + 3 5 1 + 4 8 1 + 5 4 1 + 6 13 1 + 7 7 1 + 8 5 1 + 9 19 1 + 10 16 1 + 11 10 1 + 12 10 2 + 13 20 1 + 14 12 1 + 15 12 1 + 16 10 1 + 17 18 2 + 18 20 2 + 19 20 2 + 20 20 1 + 21 12 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +ASN 2 -180.0 180.0 +LEU 3 -180.0 180.0 +TYR 4 -180.0 180.0 +ILE 5 -180.0 180.0 +GLN 6 -180.0 180.0 +TRP 7 -180.0 180.0 +LEU 8 -180.0 180.0 +LYS 9 -180.0 180.0 +ASP 10 -180.0 180.0 +GLY 11 -180.0 180.0 +GLY 12 -180.0 180.0 +PRO 13 -180.0 180.0 +SER 14 -180.0 180.0 +SER 15 -180.0 180.0 +GLY 16 -180.0 180.0 +ARG 17 -180.0 180.0 +PRO 18 -180.0 180.0 +PRO 19 -180.0 180.0 +PRO 20 -180.0 180.0 +SER 21 -180.0 180.0 +D 22 -180.0 180.0 +nsup= 20 + nsup= 20 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 21 + IZ_SC= 0 + Contact order: 0.308441558441558 + Shifting contacts: 2 2 + 1 ILE 5 ASN 2 + 2 TRP 7 TYR 4 + 3 LEU 8 TYR 4 + 4 LEU 8 ILE 5 + 5 LYS 9 GLN 6 + 6 GLY 12 TRP 7 + 7 GLY 12 LEU 8 + 8 SER 14 GLY 11 + 9 SER 15 ASP 10 + 10 SER 15 GLY 11 + 11 PRO 19 TRP 7 + 12 PRO 20 LEU 3 + 13 PRO 20 TYR 4 + 14 PRO 20 TRP 7 +Extended chain initial geometry. + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000 +GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Replica exchange molecular dynamics (REMD) calculation. + +******************************************************************************** + + Calling chainbuild + Calling REMD + MREMD 16 time before 1.562500000000000E-002 + NREP= 16 + i2rep 1 2 3 4 5 6 7 8 9 10 + 11 12 13 14 15 16 + i2set 1 1 1 1 1 1 1 1 1 1 + 1 1 1 1 1 1 + i,j,il,il1,i_index(i,j,il,il1) +ifirst 1 + nupa 1: 2 +ndowna 1: + nupa 2: 3 +ndowna 2: 1 + nupa 3: 4 +ndowna 3: 2 + nupa 4: 5 +ndowna 4: 3 + nupa 5: 6 +ndowna 5: 4 + nupa 6: 7 +ndowna 6: 5 + nupa 7: 8 +ndowna 7: 6 + nupa 8: 9 +ndowna 8: 7 + nupa 9: 10 +ndowna 9: 8 + nupa 10: 11 +ndowna 10: 9 + nupa 11: 12 +ndowna 11: 10 + nupa 12: 13 +ndowna 12: 11 + nupa 13: 14 +ndowna 13: 12 + nupa 14: 15 +ndowna 14: 13 + nupa 15: 16 +ndowna 15: 14 + nupa 16: +ndowna 16: 15 + REMD Temperature: 250.00000 +====================MD calculation start==================== + Initial velocities randomly generated + Initial velocities + 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619 + 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528 + 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991 + 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426 + 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072 + 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136 + 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398 + 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194 + 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819 + 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000 + 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000 + 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181 + 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927 + 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988 + 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000 + 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353 + 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480 + 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718 + 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591 + 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044 + 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + 2.286804207044001E-017 1.061730524699000E-017 -3.266863152920001E-018 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044 +LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795 +TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147 +ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530 +GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291 +TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994 +LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795 +LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786 +ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078 +GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000 +GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000 +PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456 +SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587 +SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587 +GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000 +ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767 +PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456 +PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456 +PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456 +SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587 +D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 180.000 180.000 +GLY 12 3.800 90.000 180.000 0.000 180.000 180.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 180.000 180.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 180.000 180.000 + H0= 198.216068052464 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -1.947821E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 2.387106E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -7.520330E+00 WEIGHT= 9.459849D-01 (p-p) +EVDWPP= -2.624923E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 1.118676E+02 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.933948E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 8.868295E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 2.664535E-15 WEIGHT= 2.064020D+00 (torsional) +ETORSD= -2.547586E+00 WEIGHT= 1.555350D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -4.501075E+00 WEIGHT= 2.541120D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.197932E+01 WEIGHT= 4.590562D-01 (electrostatic-local) +ETURN3= -1.258124E+00 WEIGHT= 1.724339D+00 (turns, 3rd order) +ETURN4= 9.498513E+00 WEIGHT= 8.554124D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 1.167531E+02 (total) + +Initial: + Kinetic energy 2.63515E+01 + potential energy 1.16753E+02 + total energy 1.43105E+02 + + maximum acceleration 4.85077E+00 + + Setup time 1.953125000000000E-002 + REMD synchro at 100000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 40.8437500000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.00000 1 +ACC 2 260.00000 0.00000 1 +ACC 3 270.00000 1.00000 1 +ACC 4 280.00000 1.00000 1 +ACC 5 290.00000 0.00000 1 +ACC 6 300.00000 0.00000 1 +ACC 7 310.00000 1.00000 1 +ACC 8 320.00000 0.00000 1 +ACC 9 330.00000 0.00000 1 +ACC 10 340.00000 0.00000 1 +ACC 11 350.00000 1.00000 1 +ACC 12 360.00000 0.00000 1 +ACC 13 370.00000 1.00000 1 +ACC 14 380.00000 1.00000 1 +ACC 15 390.00000 1.00000 1 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 + REMD synchro at 200000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 81.8085937500000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.00000 2 +ACC 2 260.00000 0.50000 2 +ACC 3 270.00000 0.50000 2 +ACC 4 280.00000 1.00000 2 +ACC 5 290.00000 0.00000 2 +ACC 6 300.00000 0.50000 2 +ACC 7 310.00000 0.50000 2 +ACC 8 320.00000 0.50000 2 +ACC 9 330.00000 0.00000 2 +ACC 10 340.00000 0.50000 2 +ACC 11 350.00000 1.00000 2 +ACC 12 360.00000 0.00000 2 +ACC 13 370.00000 1.00000 2 +ACC 14 380.00000 1.00000 2 +ACC 15 390.00000 1.00000 2 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 + REMD synchro at 300000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 123.050781250000 0.000000000000000E+000 + REMD writing rst time= 0.000000000000000E+000 + REMD writing traj time= 7.812500000000000E-003 + NREP 16 +ACC 1 250.00000 0.00000 3 +ACC 2 260.00000 0.66667 3 +ACC 3 270.00000 0.66667 3 +ACC 4 280.00000 0.66667 3 +ACC 5 290.00000 0.00000 3 +ACC 6 300.00000 0.66667 3 +ACC 7 310.00000 0.33333 3 +ACC 8 320.00000 0.33333 3 +ACC 9 330.00000 0.33333 3 +ACC 10 340.00000 0.66667 3 +ACC 11 350.00000 1.00000 3 +ACC 12 360.00000 0.00000 3 +ACC 13 370.00000 1.00000 3 +ACC 14 380.00000 1.00000 3 +ACC 15 390.00000 0.66667 3 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 + REMD synchro at 400000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 167.738281250000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + NREP 16 +ACC 1 250.00000 0.25000 4 +ACC 2 260.00000 0.50000 4 +ACC 3 270.00000 0.75000 4 +ACC 4 280.00000 0.75000 4 +ACC 5 290.00000 0.00000 4 +ACC 6 300.00000 0.75000 4 +ACC 7 310.00000 0.50000 4 +ACC 8 320.00000 0.25000 4 +ACC 9 330.00000 0.50000 4 +ACC 10 340.00000 0.75000 4 +ACC 11 350.00000 1.00000 4 +ACC 12 360.00000 0.00000 4 +ACC 13 370.00000 1.00000 4 +ACC 14 380.00000 1.00000 4 +ACC 15 390.00000 0.75000 4 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + REMD synchro at 500000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 208.859375000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.20000 5 +ACC 2 260.00000 0.60000 5 +ACC 3 270.00000 0.60000 5 +ACC 4 280.00000 0.60000 5 +ACC 5 290.00000 0.00000 5 +ACC 6 300.00000 0.80000 5 +ACC 7 310.00000 0.60000 5 +ACC 8 320.00000 0.40000 5 +ACC 9 330.00000 0.40000 5 +ACC 10 340.00000 0.60000 5 +ACC 11 350.00000 0.80000 5 +ACC 12 360.00000 0.20000 5 +ACC 13 370.00000 1.00000 5 +ACC 14 380.00000 0.80000 5 +ACC 15 390.00000 0.60000 5 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 + REMD synchro at 600000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 250.097656250000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.16667 6 +ACC 2 260.00000 0.66667 6 +ACC 3 270.00000 0.50000 6 +ACC 4 280.00000 0.50000 6 +ACC 5 290.00000 0.00000 6 +ACC 6 300.00000 0.66667 6 +ACC 7 310.00000 0.66667 6 +ACC 8 320.00000 0.50000 6 +ACC 9 330.00000 0.50000 6 +ACC 10 340.00000 0.50000 6 +ACC 11 350.00000 0.83333 6 +ACC 12 360.00000 0.16667 6 +ACC 13 370.00000 1.00000 6 +ACC 14 380.00000 0.83333 6 +ACC 15 390.00000 0.66667 6 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 + REMD synchro at 700000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 291.156250000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + NREP 16 +ACC 1 250.00000 0.28571 7 +ACC 2 260.00000 0.71429 7 +ACC 3 270.00000 0.42857 7 +ACC 4 280.00000 0.57143 7 +ACC 5 290.00000 0.14286 7 +ACC 6 300.00000 0.57143 7 +ACC 7 310.00000 0.71429 7 +ACC 8 320.00000 0.57143 7 +ACC 9 330.00000 0.57143 7 +ACC 10 340.00000 0.42857 7 +ACC 11 350.00000 0.85714 7 +ACC 12 360.00000 0.28571 7 +ACC 13 370.00000 1.00000 7 +ACC 14 380.00000 0.85714 7 +ACC 15 390.00000 0.71429 7 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + REMD synchro at 800000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 332.488281250000 0.000000000000000E+000 + REMD writing rst time= 0.000000000000000E+000 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.25000 8 +ACC 2 260.00000 0.75000 8 +ACC 3 270.00000 0.37500 8 +ACC 4 280.00000 0.62500 8 +ACC 5 290.00000 0.25000 8 +ACC 6 300.00000 0.62500 8 +ACC 7 310.00000 0.62500 8 +ACC 8 320.00000 0.62500 8 +ACC 9 330.00000 0.62500 8 +ACC 10 340.00000 0.50000 8 +ACC 11 350.00000 0.75000 8 +ACC 12 360.00000 0.37500 8 +ACC 13 370.00000 1.00000 8 +ACC 14 380.00000 0.87500 8 +ACC 15 390.00000 0.62500 8 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + REMD synchro at 900000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 373.636718750000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.33333 9 +ACC 2 260.00000 0.66667 9 +ACC 3 270.00000 0.44444 9 +ACC 4 280.00000 0.66667 9 +ACC 5 290.00000 0.22222 9 +ACC 6 300.00000 0.66667 9 +ACC 7 310.00000 0.55556 9 +ACC 8 320.00000 0.66667 9 +ACC 9 330.00000 0.66667 9 +ACC 10 340.00000 0.55556 9 +ACC 11 350.00000 0.77778 9 +ACC 12 360.00000 0.33333 9 +ACC 13 370.00000 1.00000 9 +ACC 14 380.00000 0.77778 9 +ACC 15 390.00000 0.66667 9 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 + REMD synchro at 1000000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + writing restart at the end of run + + +=================================== Timing =================================== + + MD calculations setup: 3.90625E-03 + Energy & gradient evaluation: 3.79074E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 4.14688E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 414.710937500000 sec diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD_GB000.int b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD_GB000.int new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD_GB000.mol2 b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD_GB000.mol2 new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD_GB000.pdb b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD_GB000.pdb new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD_GB000.stat b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD_GB000.stat new file mode 100644 index 0000000..60fdc5e --- /dev/null +++ b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD_GB000.stat @@ -0,0 +1,101 @@ + 0 0.00 26.352 116.753 143.105 0.000000 12.87 0.000 NaN NaN 4.851 239.075 250.000 15.552 0 + 10000 1000.00 26.426 -31.450 -5.024 -0.888571 6.51 0.357 0.615 0.273 0.288 239.754 250.000 7.163 0 + 20000 2000.00 32.575 -26.454 6.121 -0.829973 5.03 0.214 0.824 0.281 0.280 295.536 250.000 6.224 0 + 30000 3000.00 26.741 -36.861 -10.120 -0.778262 4.31 0.286 0.789 0.292 0.302 242.606 250.000 6.609 0 + 40000 4000.00 30.063 -36.205 -6.142 -0.724965 3.52 0.143 0.875 0.293 0.131 272.747 250.000 6.549 0 + 50000 5000.00 27.090 -39.643 -12.553 -0.852239 4.46 0.214 0.800 0.367 0.344 245.778 250.000 6.092 0 + 60000 6000.00 30.396 -33.920 -3.524 -0.845102 4.31 0.286 0.714 0.218 0.511 275.766 250.000 6.659 0 + 70000 7000.00 25.258 -38.375 -13.116 -0.806683 5.14 0.357 0.500 0.205 0.100 229.156 250.000 7.551 0 + 80000 8000.00 29.952 -46.835 -16.883 -0.884793 2.74 0.286 0.636 0.269 0.254 271.736 250.000 6.853 0 + 90000 9000.00 31.028 -54.270 -23.241 -0.924516 2.99 0.357 0.643 0.263 0.081 281.505 250.000 6.501 0 + 100000 10000.00 27.728 -55.735 -28.007 -0.937492 2.91 0.429 0.500 0.223 0.726 251.560 250.000 7.224 0 + 110000 11000.00 29.179 -50.629 -21.450 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210000 21000.00 29.255 -52.192 -22.938 -1.014825 2.95 0.357 0.545 0.298 0.100 265.412 250.000 6.861 0 + 220000 22000.00 32.685 -53.368 -20.683 -0.936243 2.55 0.429 0.571 0.276 0.281 296.536 250.000 6.914 0 + 230000 23000.00 26.915 -55.093 -28.178 -1.028817 2.65 0.357 0.583 0.307 0.395 244.189 250.000 6.649 0 + 240000 24000.00 24.784 -61.926 -37.142 -1.108365 2.80 0.429 0.667 0.323 0.107 224.856 250.000 6.267 0 + 250000 25000.00 22.938 -60.471 -37.533 -1.109187 2.54 0.429 0.647 0.281 0.203 208.107 250.000 6.723 0 + 260000 26000.00 24.657 -56.625 -31.968 -1.413089 2.60 0.357 0.545 0.174 0.189 223.703 250.000 6.739 0 + 270000 27000.00 37.007 -59.632 -22.625 -1.135516 2.85 0.286 0.692 0.231 0.144 335.746 250.000 6.564 0 + 280000 28000.00 26.338 -47.541 -21.203 -1.107376 2.65 0.286 0.636 0.219 0.286 238.953 250.000 6.844 0 + 290000 29000.00 24.954 -60.278 -35.324 -1.119794 2.97 0.286 0.765 0.297 0.440 226.393 250.000 6.317 0 + 300000 30000.00 25.380 -54.882 -29.502 -1.058939 2.45 0.500 0.562 0.273 0.141 230.261 250.000 6.726 0 + 310000 31000.00 25.426 -57.329 -31.902 -1.055784 2.69 0.429 0.571 0.256 0.048 230.682 250.000 6.555 0 + 320000 32000.00 26.911 -59.323 -32.412 -1.038703 2.90 0.214 0.786 0.341 0.195 244.151 250.000 6.108 0 + 330000 33000.00 23.567 -55.865 -32.298 -1.134206 2.64 0.429 0.600 0.221 0.246 213.811 250.000 6.535 0 + 340000 34000.00 21.320 -55.338 -34.018 -1.096717 3.13 0.286 0.733 0.348 0.266 193.422 250.000 6.266 0 + 350000 35000.00 34.891 -47.936 -13.045 -0.988122 2.90 0.429 0.455 0.169 0.093 316.547 250.000 6.883 0 + 360000 36000.00 28.705 -52.901 -24.196 -0.975252 2.81 0.357 0.688 0.273 0.142 260.428 250.000 6.416 0 + 370000 37000.00 27.014 -60.390 -33.376 -1.011121 2.81 0.429 0.625 0.349 0.254 245.083 250.000 6.513 0 + 380000 38000.00 23.645 -58.649 -35.004 -1.045148 2.77 0.429 0.538 0.248 0.125 214.521 250.000 6.710 0 + 390000 39000.00 24.513 -55.411 -30.899 -1.193302 2.46 0.357 0.706 0.259 0.324 222.392 250.000 6.672 0 + 400000 40000.00 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246.072 260.000 6.984 0 + 500000 50000.00 30.122 -49.010 -18.888 11.231419 2.57 0.429 0.600 0.258 0.299 273.279 260.000 6.779 0 + 510000 51000.00 24.220 -42.492 -18.271 23.462580 2.98 0.429 0.600 0.221 0.327 219.740 270.000 6.833 0 + 520000 52000.00 33.350 -49.669 -16.319 23.476406 2.74 0.429 0.647 0.356 0.180 302.568 270.000 6.247 0 + 530000 53000.00 29.322 -34.594 -5.272 23.507989 2.77 0.357 0.643 0.302 0.566 266.022 270.000 6.488 0 + 540000 54000.00 26.727 -45.677 -18.951 23.243323 2.85 0.286 0.733 0.321 0.557 242.479 270.000 6.016 0 + 550000 55000.00 26.267 -37.429 -11.162 23.209729 2.68 0.286 0.692 0.259 0.107 238.310 270.000 6.889 0 + 560000 56000.00 35.167 -52.902 -17.735 23.272774 2.78 0.357 0.706 0.307 0.162 319.055 270.000 6.340 0 + 570000 57000.00 26.611 -45.197 -18.586 23.306199 2.63 0.286 0.733 0.321 0.427 241.429 270.000 6.501 0 + 580000 58000.00 26.514 -39.006 -12.492 23.090623 2.67 0.214 0.667 0.202 0.202 240.548 270.000 6.590 0 + 590000 59000.00 37.414 -39.575 -2.161 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690000 69000.00 38.098 -42.273 -4.175 11.467078 2.78 0.357 0.615 0.245 0.164 345.644 260.000 7.091 0 + 700000 70000.00 23.930 -56.011 -32.081 11.496842 2.70 0.357 0.643 0.256 0.272 217.105 260.000 7.007 0 + 710000 71000.00 30.907 -50.801 -19.894 -0.771519 2.57 0.286 0.667 0.258 0.121 280.400 250.000 6.839 0 + 720000 72000.00 25.370 -53.103 -27.734 -0.790200 2.75 0.429 0.571 0.240 0.199 230.165 250.000 6.902 0 + 730000 73000.00 26.154 -50.795 -24.641 -0.846732 2.86 0.286 0.636 0.194 0.057 237.279 250.000 7.166 0 + 740000 74000.00 29.463 -56.257 -26.794 -0.832908 2.65 0.286 0.667 0.239 0.288 267.300 250.000 6.721 0 + 750000 75000.00 28.422 -64.737 -36.315 -0.879006 2.81 0.357 0.722 0.321 0.207 257.861 250.000 6.204 0 + 760000 76000.00 28.685 -52.011 -23.325 -0.832785 2.64 0.214 0.750 0.242 0.341 260.248 250.000 7.115 0 + 770000 77000.00 29.297 -55.409 -26.112 -0.762364 2.58 0.357 0.583 0.189 0.100 265.798 250.000 7.067 0 + 780000 78000.00 30.097 -51.201 -21.105 -0.825201 2.71 0.429 0.600 0.233 0.228 273.055 250.000 6.474 0 + 790000 79000.00 31.075 -58.186 -27.110 -0.750517 2.82 0.357 0.643 0.373 0.130 281.932 250.000 6.375 0 + 800000 80000.00 20.596 -59.474 -38.878 -0.828889 2.71 0.429 0.538 0.297 0.323 186.857 250.000 6.534 0 + 810000 81000.00 32.114 -54.688 -22.575 -0.711823 2.72 0.357 0.667 0.212 0.179 291.351 250.000 7.030 0 + 820000 82000.00 34.203 -54.464 -20.261 -0.754405 3.03 0.500 0.562 0.233 0.198 310.311 250.000 7.009 0 + 830000 83000.00 26.967 -56.742 -29.776 -0.847245 2.60 0.357 0.722 0.308 0.234 244.655 250.000 6.605 0 + 840000 84000.00 29.824 -48.946 -19.122 -0.786645 2.73 0.286 0.667 0.186 0.348 270.580 250.000 7.013 0 + 850000 85000.00 26.804 -46.444 -19.639 -0.737916 3.22 0.286 0.765 0.249 0.181 243.183 250.000 6.055 0 + 860000 86000.00 28.998 -63.306 -34.308 -0.716573 2.87 0.286 0.692 0.210 0.177 263.085 250.000 6.777 0 + 870000 87000.00 30.202 -56.408 -26.205 -0.621789 2.81 0.214 0.786 0.299 0.164 274.010 250.000 6.192 0 + 880000 88000.00 30.141 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260.000 6.239 0 + 980000 98000.00 27.306 -43.123 -15.817 11.647302 2.71 0.357 0.615 0.217 0.190 247.730 260.000 6.681 0 + 990000 99000.00 32.374 -53.383 -21.009 11.556308 2.66 0.214 0.700 0.291 0.379 293.711 260.000 6.546 0 + 1000000 100000.00 34.563 -41.137 -6.573 11.683890 3.31 0.214 0.700 0.245 0.309 313.578 260.000 7.248 0 diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD_GB001.stat b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD_GB001.stat new file mode 100644 index 0000000..58809bf --- /dev/null +++ b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD_GB001.stat @@ -0,0 +1,101 @@ + 0 0.00 26.348 116.457 142.805 0.000000 12.87 0.000 NaN NaN 4.851 239.041 260.000 15.552 1 + 10000 1000.00 27.297 -36.718 -9.421 -0.887205 3.37 0.429 0.625 0.330 0.254 247.648 260.000 6.562 1 + 20000 2000.00 30.007 -36.247 -6.240 -0.846873 3.31 0.286 0.667 0.417 0.234 272.238 260.000 6.514 1 + 30000 3000.00 28.372 -44.179 -15.807 -0.904440 3.17 0.357 0.643 0.279 0.290 257.403 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300.00000 + Q = 1.00000 + H0= 234.175071150677 + acceleration/energy drift too large 60509.0840965407 + 2009862066.08707 split increased to 2 itime 615542 + itsplit 1 + acceleration/energy drift too large 8.36108835545887 + 10.3419285707564 split increased to 2 itime 992532 + itsplit 1 + acceleration/energy drift too large 10.5635007751565 + 19.4216957429601 split increased to 2 itime 766305 + itsplit 1 + acceleration/energy drift too large 9.70781526288116 + 14.4196992513867 split increased to 2 itime 793876 + itsplit 1 + acceleration/energy drift too large 16.5925673447319 + 76.5976289448367 split increased to 2 itime 829316 + itsplit 1 diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/start.mat b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/start.mat new file mode 100755 index 0000000..0d2039b --- /dev/null +++ b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/start.mat @@ -0,0 +1,12 @@ +#PBS -N nose-1l2y +#PBS -q dque +#PBS -l nodes=2:ppn=8 +# #PBS -l mem=4gb +#PBS -l walltime=2:00:00 + +setenv MPIRUN "/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/bin/mpirun " +setenv NPROCS `cat $PBS_NODEFILE | wc -l` + +cd $PBS_O_WORKDIR +$MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS unres.csh + diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/unres.csh b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/unres.csh new file mode 100755 index 0000000..822da15 --- /dev/null +++ b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/unres.csh @@ -0,0 +1,29 @@ +#!/bin/csh +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1L2Y_REMD +setenv OUT1FILE YES +#----------------------------------------------------------------------------- +#setenv UNRES_BIN /users/czarek/UNRES/export_v3/bin/unres_120111_mpich1_newparm.exe +#setenv UNRES_BIN /users/pk376/unres3/master/bin/unres/MD/unres_MD_Tc-pgf90.exe +setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe +#----------------------------------------------------------------------------- +#setenv DD /users/czarek/UNRES/export_v3/PARAM +setenv DD /users/aks255/newUNRES/unres/PARAM +setenv BONDPAR $DD/bond_AM1.parm +setenv THETPAR $DD/theta_abinitio.parm +setenv THETPARPDB $DD/thetaml.5parm +setenv ROTPARPDB $DD/scgauss.parm +setenv ROTPAR $DD/rotamers_AM1_aura.10022007.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/scinter_${POT}.parm +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +#setenv SCCORPAR $DD/rotcorr_AM1.parm +setenv SCCORPAR $DD/sccor_pdb_shelly.dat +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +setenv PRINT_PARM NO +#----------------------------------------------------------------------------- +$UNRES_BIN $* diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD.inp b/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD.inp new file mode 100644 index 0000000..812b1c4 --- /dev/null +++ b/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD.inp @@ -0,0 +1,19 @@ +1L2Y with Nose-Hoover thermostat in ff_gab Replica Exchange MD simulation +SEED=-3059743 PDBREF RE EXTCONF RESCALE_MODE=2 +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 XIRESP & +t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=64 NOSEHOOVER96 & +Q_NP=1.0 +nrep=16 nstex=100000 tlist mlist traj1file rest1file sync nsyn=100000 + 250 260 270 280 290 300 310 320 330 340 350 360 370 380 390 400 + 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 +WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & +WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & +WVDWPP=0.11371 WHPB=1.00000 & +CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0 +../../../1L2Y.pdb +22 + D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO + SER D + 0 + 0 diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD.intin b/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD.out_GB000 b/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD.out_GB000 new file mode 100644 index 0000000..08c1701 --- /dev/null +++ b/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD.out_GB000 @@ -0,0 +1,740 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_REMD.inp + Output file : 1L2Y_REMD.out_GB000 + + Sidechain potential file : + /users/adam/unres//PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc + SCp potential file : /users/adam/unres//PARAM/scp.parm + Electrostatic potential file : /users/adam/unres//PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/adam/unres//PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : /users/adam/unres//PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/adam/unres//PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/adam/unres//PARAM/rotcorr_AM1.parm + Bond & inertia constant file : /users/adam/unres//PARAM/bond.parm + Bending parameter file : /users/adam/unres//PARAM/thetaml.5parm + Rotamer parameter file : /users/adam/unres//PARAM/scgauss.parm + Threading database : /users/adam/unres//PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 2.5 build 62 + compiled Sun May 13 16:07:22 2012 + compiled by adam@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.9-69.fc13.x86_64 + OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -O3 -ip -w + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 2 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 1000000 + Initial time step of numerical integration: 0.10000 natural units + 4.89000 fs +A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. +Short-range force cutoff 2.00 lambda 0.30 +Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 +Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 + Maximum velocity threshold to reduce velocities: 20.00000 + Frequency of property output: 10000 + Frequency of coordinate output: 10000 +Nose-Hoover bath calculation +Mol.Phys. 87 1117 (1996) Martyna et al. +NVT-XI-RESPA algorithm + Temperature: 300.00000 + Q = 1.00000 + +============================== End of MD run setup ============================= + + REMD setup + NREP= 16 + NSTEX= 100000 + SYNC= T + NSYN= 100000 + TRAJCACHE= 1 + tlist 250.000000000000 260.000000000000 270.000000000000 + 280.000000000000 290.000000000000 300.000000000000 + 310.000000000000 320.000000000000 330.000000000000 + 340.000000000000 350.000000000000 360.000000000000 + 370.000000000000 380.000000000000 390.000000000000 + 400.000000000000 + mlist 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 1 + Total number of replicas 16 + +============================== End of REMD run setup ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file ../../../1L2Y.pdb + Nres: 21 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 + 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 + 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 + 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 + 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 + 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 + 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 + 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 + 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 + 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 + 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 + 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 + 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 + 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 + 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 + 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 + 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 + 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 + 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 + 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 + 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 + 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 +nsup= 20 nstart_sup= 2 + ITEL + 1 21 0 + 2 14 1 + 3 5 1 + 4 8 1 + 5 4 1 + 6 13 1 + 7 7 1 + 8 5 1 + 9 19 1 + 10 16 1 + 11 10 1 + 12 10 2 + 13 20 1 + 14 12 1 + 15 12 1 + 16 10 1 + 17 18 2 + 18 20 2 + 19 20 2 + 20 20 1 + 21 12 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +ASN 2 -180.0 180.0 +LEU 3 -180.0 180.0 +TYR 4 -180.0 180.0 +ILE 5 -180.0 180.0 +GLN 6 -180.0 180.0 +TRP 7 -180.0 180.0 +LEU 8 -180.0 180.0 +LYS 9 -180.0 180.0 +ASP 10 -180.0 180.0 +GLY 11 -180.0 180.0 +GLY 12 -180.0 180.0 +PRO 13 -180.0 180.0 +SER 14 -180.0 180.0 +SER 15 -180.0 180.0 +GLY 16 -180.0 180.0 +ARG 17 -180.0 180.0 +PRO 18 -180.0 180.0 +PRO 19 -180.0 180.0 +PRO 20 -180.0 180.0 +SER 21 -180.0 180.0 +D 22 -180.0 180.0 +nsup= 20 + nsup= 20 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 21 + IZ_SC= 0 + Contact order: 0.308441558441558 + Shifting contacts: 2 2 + 1 ILE 5 ASN 2 + 2 TRP 7 TYR 4 + 3 LEU 8 TYR 4 + 4 LEU 8 ILE 5 + 5 LYS 9 GLN 6 + 6 GLY 12 TRP 7 + 7 GLY 12 LEU 8 + 8 SER 14 GLY 11 + 9 SER 15 ASP 10 + 10 SER 15 GLY 11 + 11 PRO 19 TRP 7 + 12 PRO 20 LEU 3 + 13 PRO 20 TYR 4 + 14 PRO 20 TRP 7 +Extended chain initial geometry. + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000 +GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Replica exchange molecular dynamics (REMD) calculation. + +******************************************************************************** + + Calling chainbuild + Calling REMD + MREMD 16 time before 1.171875000000000E-002 + NREP= 16 + i2rep 1 2 3 4 5 6 7 8 9 10 + 11 12 13 14 15 16 + i2set 1 1 1 1 1 1 1 1 1 1 + 1 1 1 1 1 1 + i,j,il,il1,i_index(i,j,il,il1) +ifirst 1 + nupa 1: 2 +ndowna 1: + nupa 2: 3 +ndowna 2: 1 + nupa 3: 4 +ndowna 3: 2 + nupa 4: 5 +ndowna 4: 3 + nupa 5: 6 +ndowna 5: 4 + nupa 6: 7 +ndowna 6: 5 + nupa 7: 8 +ndowna 7: 6 + nupa 8: 9 +ndowna 8: 7 + nupa 9: 10 +ndowna 9: 8 + nupa 10: 11 +ndowna 10: 9 + nupa 11: 12 +ndowna 11: 10 + nupa 12: 13 +ndowna 12: 11 + nupa 13: 14 +ndowna 13: 12 + nupa 14: 15 +ndowna 14: 13 + nupa 15: 16 +ndowna 15: 14 + nupa 16: +ndowna 16: 15 + REMD Temperature: 250.00000 +====================MD calculation start==================== + Initial velocities randomly generated + Initial velocities + 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619 + 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528 + 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991 + 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426 + 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072 + 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136 + 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398 + 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194 + 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819 + 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000 + 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000 + 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181 + 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927 + 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988 + 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000 + 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353 + 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480 + 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718 + 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591 + 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044 + 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + -1.347581050579500E-017 1.082148419404750E-017 4.083578941150001E-018 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044 +LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795 +TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147 +ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530 +GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291 +TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994 +LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795 +LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786 +ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078 +GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000 +GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000 +PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456 +SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587 +SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587 +GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000 +ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767 +PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456 +PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456 +PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456 +SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587 +D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 180.000 180.000 +GLY 12 3.800 90.000 180.000 0.000 180.000 180.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 180.000 180.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 180.000 180.000 + H0= 106.458545596980 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -1.680592E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -7.520330E+00 WEIGHT= 8.010569D-01 (p-p) +EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching) +EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending) +ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 2.664535E-15 WEIGHT= 2.223965D+00 (torsional) +ETORSD= -2.547586E+00 WEIGHT= 1.930120D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -4.501075E+00 WEIGHT= 5.672548D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.197932E+01 WEIGHT= 1.970561D-01 (electrostatic-local) +ETURN3= -1.258124E+00 WEIGHT= 2.073316D+00 (turns, 3rd order) +ETURN4= 9.498513E+00 WEIGHT= 8.760064D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 2.499553E+01 (total) + +Initial: + Kinetic energy 2.63515E+01 + potential energy 2.49955E+01 + total energy 5.13470E+01 + + maximum acceleration 7.10627E-01 + + Setup time 1.562500000000000E-002 + REMD synchro at 100000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 32.7773437500000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + NREP 16 +ACC 1 250.00000 1.00000 1 +ACC 2 260.00000 1.00000 1 +ACC 3 270.00000 1.00000 1 +ACC 4 280.00000 1.00000 1 +ACC 5 290.00000 1.00000 1 +ACC 6 300.00000 0.00000 1 +ACC 7 310.00000 0.00000 1 +ACC 8 320.00000 0.00000 1 +ACC 9 330.00000 0.00000 1 +ACC 10 340.00000 0.00000 1 +ACC 11 350.00000 0.00000 1 +ACC 12 360.00000 1.00000 1 +ACC 13 370.00000 1.00000 1 +ACC 14 380.00000 1.00000 1 +ACC 15 390.00000 1.00000 1 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + acceleration/energy drift too large 10.2692475218536 + 9.19801076866059 split increased to 2 itime 144660 + itsplit 1 + REMD synchro at 200000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 65.5507812500000 0.000000000000000E+000 + REMD writing rst time= 0.000000000000000E+000 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.50000 2 +ACC 2 260.00000 0.50000 2 +ACC 3 270.00000 1.00000 2 +ACC 4 280.00000 1.00000 2 +ACC 5 290.00000 0.50000 2 +ACC 6 300.00000 0.50000 2 +ACC 7 310.00000 0.50000 2 +ACC 8 320.00000 0.50000 2 +ACC 9 330.00000 0.00000 2 +ACC 10 340.00000 0.50000 2 +ACC 11 350.00000 0.50000 2 +ACC 12 360.00000 0.50000 2 +ACC 13 370.00000 1.00000 2 +ACC 14 380.00000 1.00000 2 +ACC 15 390.00000 1.00000 2 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + acceleration/energy drift too large 14.4778838599469 + 22.1867930678403 split increased to 2 itime 216480 + itsplit 1 + REMD synchro at 300000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 98.2890625000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + NREP 16 +ACC 1 250.00000 0.33333 3 +ACC 2 260.00000 0.66667 3 +ACC 3 270.00000 1.00000 3 +ACC 4 280.00000 0.66667 3 +ACC 5 290.00000 0.66667 3 +ACC 6 300.00000 0.66667 3 +ACC 7 310.00000 0.66667 3 +ACC 8 320.00000 0.66667 3 +ACC 9 330.00000 0.00000 3 +ACC 10 340.00000 0.66667 3 +ACC 11 350.00000 0.66667 3 +ACC 12 360.00000 0.66667 3 +ACC 13 370.00000 1.00000 3 +ACC 14 380.00000 0.66667 3 +ACC 15 390.00000 0.66667 3 + REMD scatter time= 3.906250000000000E-003 + REMD exchange time= 7.812500000000000E-003 + acceleration/energy drift too large 13.5949337110146 + 17.1429155690109 split increased to 2 itime 382676 + itsplit 1 + REMD synchro at 400000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 131.164062500000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + NREP 16 +ACC 1 250.00000 0.25000 4 +ACC 2 260.00000 0.75000 4 +ACC 3 270.00000 0.75000 4 +ACC 4 280.00000 0.75000 4 +ACC 5 290.00000 0.50000 4 +ACC 6 300.00000 0.75000 4 +ACC 7 310.00000 0.75000 4 +ACC 8 320.00000 0.50000 4 +ACC 9 330.00000 0.25000 4 +ACC 10 340.00000 0.75000 4 +ACC 11 350.00000 0.75000 4 +ACC 12 360.00000 0.50000 4 +ACC 13 370.00000 1.00000 4 +ACC 14 380.00000 0.75000 4 +ACC 15 390.00000 0.75000 4 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + acceleration/energy drift too large 9.21361849793341 + 10.8677442555886 split increased to 2 itime 406798 + itsplit 1 + acceleration/energy drift too large 11.4661661903248 + 11.3565746853763 split increased to 2 itime 431285 + itsplit 1 + acceleration/energy drift too large 9.12510327664018 + 11.8795729175046 split increased to 2 itime 453653 + itsplit 1 + REMD synchro at 500000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 164.027343750000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.20000 5 +ACC 2 260.00000 0.80000 5 +ACC 3 270.00000 0.80000 5 +ACC 4 280.00000 0.60000 5 +ACC 5 290.00000 0.60000 5 +ACC 6 300.00000 0.80000 5 +ACC 7 310.00000 0.80000 5 +ACC 8 320.00000 0.40000 5 +ACC 9 330.00000 0.40000 5 +ACC 10 340.00000 0.80000 5 +ACC 11 350.00000 0.60000 5 +ACC 12 360.00000 0.60000 5 +ACC 13 370.00000 1.00000 5 +ACC 14 380.00000 0.60000 5 +ACC 15 390.00000 0.80000 5 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 + acceleration/energy drift too large 13.5831722409554 + 18.1557409044710 split increased to 2 itime 521515 + itsplit 1 + acceleration/energy drift too large 10.8154809994798 + 11.2590526452597 split increased to 2 itime 555749 + itsplit 1 + acceleration/energy drift too large 9.87865643855208 + 11.2237001105368 split increased to 2 itime 575938 + itsplit 1 + REMD synchro at 600000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 198.058593750000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.16667 6 +ACC 2 260.00000 0.66667 6 +ACC 3 270.00000 0.66667 6 +ACC 4 280.00000 0.50000 6 +ACC 5 290.00000 0.50000 6 +ACC 6 300.00000 0.83333 6 +ACC 7 310.00000 0.66667 6 +ACC 8 320.00000 0.50000 6 +ACC 9 330.00000 0.50000 6 +ACC 10 340.00000 0.83333 6 +ACC 11 350.00000 0.50000 6 +ACC 12 360.00000 0.66667 6 +ACC 13 370.00000 0.83333 6 +ACC 14 380.00000 0.66667 6 +ACC 15 390.00000 0.83333 6 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 + acceleration/energy drift too large 10.1405477752545 + 14.0455054892036 split increased to 2 itime 651174 + itsplit 1 + REMD synchro at 700000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 231.082031250000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + NREP 16 +ACC 1 250.00000 0.28571 7 +ACC 2 260.00000 0.57143 7 +ACC 3 270.00000 0.57143 7 +ACC 4 280.00000 0.42857 7 +ACC 5 290.00000 0.57143 7 +ACC 6 300.00000 0.85714 7 +ACC 7 310.00000 0.57143 7 +ACC 8 320.00000 0.42857 7 +ACC 9 330.00000 0.57143 7 +ACC 10 340.00000 0.71429 7 +ACC 11 350.00000 0.57143 7 +ACC 12 360.00000 0.71429 7 +ACC 13 370.00000 0.85714 7 +ACC 14 380.00000 0.71429 7 +ACC 15 390.00000 0.85714 7 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + acceleration/energy drift too large 8.23162588035763 + 10.7407015461566 split increased to 2 itime 722736 + itsplit 1 + REMD synchro at 800000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 263.644531250000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + NREP 16 +ACC 1 250.00000 0.25000 8 +ACC 2 260.00000 0.62500 8 +ACC 3 270.00000 0.50000 8 +ACC 4 280.00000 0.50000 8 +ACC 5 290.00000 0.62500 8 +ACC 6 300.00000 0.75000 8 +ACC 7 310.00000 0.62500 8 +ACC 8 320.00000 0.37500 8 +ACC 9 330.00000 0.50000 8 +ACC 10 340.00000 0.62500 8 +ACC 11 350.00000 0.62500 8 +ACC 12 360.00000 0.75000 8 +ACC 13 370.00000 0.87500 8 +ACC 14 380.00000 0.75000 8 +ACC 15 390.00000 0.87500 8 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + acceleration/energy drift too large 13.8949382919279 + 21.6043010255298 split increased to 2 itime 858374 + itsplit 1 + REMD synchro at 900000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 296.550781250000 0.000000000000000E+000 + REMD writing rst time= 0.000000000000000E+000 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.22222 9 +ACC 2 260.00000 0.66667 9 +ACC 3 270.00000 0.55556 9 +ACC 4 280.00000 0.44444 9 +ACC 5 290.00000 0.66667 9 +ACC 6 300.00000 0.77778 9 +ACC 7 310.00000 0.55556 9 +ACC 8 320.00000 0.33333 9 +ACC 9 330.00000 0.55556 9 +ACC 10 340.00000 0.55556 9 +ACC 11 350.00000 0.66667 9 +ACC 12 360.00000 0.77778 9 +ACC 13 370.00000 0.88889 9 +ACC 14 380.00000 0.77778 9 +ACC 15 390.00000 0.88889 9 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + acceleration/energy drift too large 9.17292539795275 + 11.2544574789226 split increased to 2 itime 916641 + itsplit 1 + acceleration/energy drift too large 10.4284087174099 + 13.3595980214727 split increased to 2 itime 949590 + itsplit 1 + acceleration/energy drift too large 12.0116953600714 + 18.1187559464182 split increased to 2 itime 967312 + itsplit 1 + acceleration/energy drift too large 9.02648828637489 + 13.7756790232264 split increased to 2 itime 972032 + itsplit 1 + acceleration/energy drift too large 10.6947954889208 + 13.0967923555457 split increased to 2 itime 976695 + itsplit 1 + REMD synchro at 1000000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + writing restart at the end of run + + +=================================== Timing =================================== + + MD calculations setup: 3.90625E-03 + Energy & gradient evaluation: 3.05223E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.29453E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 329.468750000000 sec diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD_GB000.int b/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD_GB000.int new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD_GB000.mol2 b/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD_GB000.mol2 new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD_GB000.pdb b/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD_GB000.pdb new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD_GB000.stat b/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD_GB000.stat new file mode 100644 index 0000000..549ef13 --- 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a/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/fort.2 b/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/fort.2 new file mode 100644 index 0000000..1d5fbf5 --- /dev/null +++ b/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/fort.2 @@ -0,0 +1,110 @@ + Start reading THETA_PDB + End reading THETA_PDB + j 2 k 3 + j 2 k 4 + j 2 k 5 + j 2 k 6 + j 2 k 7 + j 2 k 8 + j 2 k 9 + j 2 k 10 + j 3 k 4 + j 3 k 5 + j 3 k 6 + j 3 k 7 + j 3 k 8 + j 3 k 9 + j 3 k 10 + j 4 k 5 + j 4 k 6 + j 4 k 7 + j 4 k 8 + j 4 k 9 + j 4 k 10 + j 5 k 6 + j 5 k 7 + j 5 k 8 + j 5 k 9 + j 5 k 10 + j 6 k 7 + j 6 k 8 + j 6 k 9 + j 6 k 10 + j 7 k 8 + j 7 k 9 + j 7 k 10 + j 8 k 9 + j 8 k 10 + j 9 k 10 + acceleration/energy drift too large 6.22700722506562 + 44.5137346493434 split increased to 2 itime 234715 + itsplit 1 + acceleration/energy drift too large 6.86814035347406 + 12.4746903563092 split increased to 2 itime 514594 + itsplit 1 + acceleration/energy drift too large 6.55925793931436 + 15.8656739496644 split increased to 2 itime 653285 + itsplit 1 + acceleration/energy drift too large 21.9080212609904 + 313.864278107703 split increased to 2 itime 716644 + itsplit 1 + acceleration/energy drift too large 7.05820437593023 + 65.2498780261722 split increased to 2 itime 766874 + itsplit 1 + acceleration/energy drift too large 3.27399071955341 + 11.2118420753555 split increased to 2 itime 766875 + itsplit 1 + acceleration/energy drift too large 1.65659624160402 + 12.8042137151367 split increased to 4 itime 766875 + itsplit 1 + acceleration/energy drift too large 3.73456721524056 + 16.0028892511076 split increased to 2 itime 774313 + itsplit 1 + acceleration/energy drift too large 31.2190662301148 + 1043.16119124700 split increased to 2 itime 997277 + itsplit 1 + acceleration/energy drift too large 4.45187640165009 + 25.3192539827523 split increased to 2 itime 805374 + itsplit 1 + acceleration/energy drift too large 2.68717091115819 + 36.2762846456559 split increased to 4 itime 805374 + itsplit 1 + acceleration/energy drift too large 8.91951026538456 + 111.515595256629 split increased to 2 itime 821660 + itsplit 1 + acceleration/energy drift too large 7.49222623976741 + 75.0988053069829 split increased to 2 itime 821661 + itsplit 1 + acceleration/energy drift too large 1.99475931907040 + 18.8634159986581 split increased to 4 itime 821661 + itsplit 1 + acceleration/energy drift too large 5.16826042460590 + 14.6364245545982 split increased to 2 itime 956637 + itsplit 1 + acceleration/energy drift too large 25.6524452006942 + 1551.25820320037 split increased to 4 itime 956637 + itsplit 1 + acceleration/energy drift too large 2.16828666529408 + 44.6707268674785 split increased to 8 itime 956637 + itsplit 2 + acceleration/energy drift too large 21.2081722872122 + 297.396114249498 split increased to 2 itime 986672 + itsplit 1 + acceleration/energy drift too large 8.48518344407397 + 89.2680392034545 split increased to 2 itime 940478 + itsplit 1 + acceleration/energy drift too large 11.7573043539954 + 165.806730390708 split increased to 2 itime 965074 + itsplit 1 + acceleration/energy drift too large 14.1428555082260 + 113.618783892170 split increased to 2 itime 986882 + itsplit 1 + acceleration/energy drift too large 4.24716564125084 + 11.8604415785879 split increased to 2 itime 948935 + itsplit 1 + acceleration/energy drift too large 8.54598969321150 + 41.5549594389274 split increased to 2 itime 958178 + itsplit 1 + acceleration/energy drift too large 4.65997608591955 + 13.4883010927308 split increased to 2 itime 882204 + itsplit 1 diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/start.mat b/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/start.mat new file mode 100755 index 0000000..1f18def --- /dev/null +++ b/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/start.mat @@ -0,0 +1,12 @@ +#PBS -N ber-1l2y +#PBS -q dque +#PBS -l nodes=2:ppn=8 +# #PBS -l mem=4gb +#PBS -l walltime=2:00:00 + +setenv MPIRUN "/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/bin/mpirun " +setenv NPROCS `cat $PBS_NODEFILE | wc -l` + +cd $PBS_O_WORKDIR +$MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS unres.csh + diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/unres.csh b/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/unres.csh new file mode 100755 index 0000000..822da15 --- /dev/null +++ b/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/unres.csh @@ -0,0 +1,29 @@ +#!/bin/csh +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1L2Y_REMD +setenv OUT1FILE YES +#----------------------------------------------------------------------------- +#setenv UNRES_BIN /users/czarek/UNRES/export_v3/bin/unres_120111_mpich1_newparm.exe +#setenv UNRES_BIN /users/pk376/unres3/master/bin/unres/MD/unres_MD_Tc-pgf90.exe +setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe +#----------------------------------------------------------------------------- +#setenv DD /users/czarek/UNRES/export_v3/PARAM +setenv DD /users/aks255/newUNRES/unres/PARAM +setenv BONDPAR $DD/bond_AM1.parm +setenv THETPAR $DD/theta_abinitio.parm +setenv THETPARPDB $DD/thetaml.5parm +setenv ROTPARPDB $DD/scgauss.parm +setenv ROTPAR $DD/rotamers_AM1_aura.10022007.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/scinter_${POT}.parm +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +#setenv SCCORPAR $DD/rotcorr_AM1.parm +setenv SCCORPAR $DD/sccor_pdb_shelly.dat +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +setenv PRINT_PARM NO +#----------------------------------------------------------------------------- +$UNRES_BIN $* diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD.inp b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD.inp new file mode 100644 index 0000000..8b52a63 --- /dev/null +++ b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD.inp @@ -0,0 +1,16 @@ +1L2Y simulation with restrains in ff_gab Replica Exchange MD simulation +SEED=-3059743 PDBREF RE PDBSTART RESCALE_MODE=2 CONSTR_DIST=3 +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.20 damax=10.0 lang=0 tbf & +tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=64 +nrep=16 nstex=100000 tlist mlist traj1file rest1file sync nsyn=100000 + 250 260 270 280 290 300 310 320 330 340 350 360 370 380 390 400 + 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 +WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & +WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & +WVDWPP=0.11371 WHPB=1.00000 & +CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0 +../../../../1L2Y.pdb + 0 + 0 +NFRAG=1 IFRAG=2 10 WFRAG=0.05 \ No newline at end of file diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD.intin b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD.out_GB000 b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD.out_GB000 new file mode 100644 index 0000000..c4f2771 --- /dev/null +++ b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD.out_GB000 @@ -0,0 +1,3785 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_REMD.inp + Output file : 1L2Y_REMD.out_GB000 + + Sidechain potential file : + /users/adam/unres//PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc + SCp potential file : /users/adam/unres//PARAM/scp.parm + Electrostatic potential file : /users/adam/unres//PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/adam/unres//PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : /users/adam/unres//PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/adam/unres//PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/adam/unres//PARAM/rotcorr_AM1.parm + Bond & inertia constant file : /users/adam/unres//PARAM/bond.parm + Bending parameter file : /users/adam/unres//PARAM/thetaml.5parm + Rotamer parameter file : /users/adam/unres//PARAM/scgauss.parm + Threading database : /users/adam/unres//PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 2.5 build 62 + compiled Sun May 13 16:07:22 2012 + compiled by adam@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.9-69.fc13.x86_64 + OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -O3 -ip -w + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 2 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 1000000 + Initial time step of numerical integration: 0.20000 natural units + 9.78000 fs +A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. +Short-range force cutoff 2.00 lambda 0.30 +Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 +Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 + Maximum velocity threshold to reduce velocities: 20.00000 + Frequency of property output: 10000 + Frequency of coordinate output: 10000 +Berendsen bath calculation + Temperature: 300.00000 + Coupling constant (tau): 1.00000 +Momenta will be reset at zero every 1000 steps +Velocities will be reset at random every 10000 steps + +============================== End of MD run setup ============================= + + REMD setup + NREP= 16 + NSTEX= 100000 + SYNC= T + NSYN= 100000 + TRAJCACHE= 1 + tlist 250.000000000000 260.000000000000 270.000000000000 + 280.000000000000 290.000000000000 300.000000000000 + 310.000000000000 320.000000000000 330.000000000000 + 340.000000000000 350.000000000000 360.000000000000 + 370.000000000000 380.000000000000 390.000000000000 + 400.000000000000 + mlist 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 1 + Total number of replicas 16 + +============================== End of REMD run setup ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file ../../../../1L2Y.pdb + Nres: 21 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 + 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 + 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 + 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 + 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 + 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 + 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 + 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 + 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 + 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 + 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 + 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 + 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 + 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 + 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 + 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 + 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 + 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 + 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 + 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 + 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 + 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 +nsup= 20 nstart_sup= 2 + ITEL + 1 21 0 + 2 14 1 + 3 5 1 + 4 8 1 + 5 4 1 + 6 13 1 + 7 7 1 + 8 5 1 + 9 19 1 + 10 16 1 + 11 10 1 + 12 10 2 + 13 20 1 + 14 12 1 + 15 12 1 + 16 10 1 + 17 18 2 + 18 20 2 + 19 20 2 + 20 20 1 + 21 12 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +ASN 2 -180.0 180.0 +LEU 3 -180.0 180.0 +TYR 4 -180.0 180.0 +ILE 5 -180.0 180.0 +GLN 6 -180.0 180.0 +TRP 7 -180.0 180.0 +LEU 8 -180.0 180.0 +LYS 9 -180.0 180.0 +ASP 10 -180.0 180.0 +GLY 11 -180.0 180.0 +GLY 12 -180.0 180.0 +PRO 13 -180.0 180.0 +SER 14 -180.0 180.0 +SER 15 -180.0 180.0 +GLY 16 -180.0 180.0 +ARG 17 -180.0 180.0 +PRO 18 -180.0 180.0 +PRO 19 -180.0 180.0 +PRO 20 -180.0 180.0 +SER 21 -180.0 180.0 +D 22 -180.0 180.0 +nsup= 20 + nsup= 20 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 21 + IZ_SC= 0 + Contact order: 0.308441558441558 + Shifting contacts: 2 2 + 1 ILE 5 ASN 2 + 2 TRP 7 TYR 4 + 3 LEU 8 TYR 4 + 4 LEU 8 ILE 5 + 5 LYS 9 GLN 6 + 6 GLY 12 TRP 7 + 7 GLY 12 LEU 8 + 8 SER 14 GLY 11 + 9 SER 15 ASP 10 + 10 SER 15 GLY 11 + 11 PRO 19 TRP 7 + 12 PRO 20 LEU 3 + 13 PRO 20 TYR 4 + 14 PRO 20 TRP 7 + j 2 k 3 ++dist.constr 1 2 3 3.88 3.70E-02 + j 2 k 4 ++dist.constr 2 2 4 5.58 2.68E-02 + j 2 k 5 ++dist.constr 3 2 5 5.04 3.01E-02 + j 2 k 6 ++dist.constr 4 2 6 6.32 2.25E-02 + j 2 k 7 ++dist.constr 5 2 7 8.77 1.07E-02 + j 2 k 8 ++dist.constr 6 2 8 9.91 7.02E-03 + j 2 k 9 ++dist.constr 7 2 9 10.61 5.25E-03 + j 2 k 10 ++dist.constr 8 2 10 12.89 1.80E-03 + j 3 k 4 ++dist.constr 9 3 4 3.86 3.71E-02 + j 3 k 5 ++dist.constr 10 3 5 5.48 2.74E-02 + j 3 k 6 ++dist.constr 11 3 6 5.24 2.89E-02 + j 3 k 7 ++dist.constr 12 3 7 6.43 2.19E-02 + j 3 k 8 ++dist.constr 13 3 8 8.85 1.04E-02 + j 3 k 9 ++dist.constr 14 3 9 10.21 6.21E-03 + j 3 k 10 ++dist.constr 15 3 10 11.39 3.74E-03 + j 4 k 5 ++dist.constr 16 4 5 3.87 3.70E-02 + j 4 k 6 ++dist.constr 17 4 6 5.41 2.78E-02 + j 4 k 7 ++dist.constr 18 4 7 4.91 3.09E-02 + j 4 k 8 ++dist.constr 19 4 8 6.11 2.37E-02 + j 4 k 9 ++dist.constr 20 4 9 8.65 1.12E-02 + j 4 k 10 ++dist.constr 21 4 10 10.11 6.47E-03 + j 5 k 6 ++dist.constr 22 5 6 3.85 3.72E-02 + j 5 k 7 ++dist.constr 23 5 7 5.39 2.80E-02 + j 5 k 8 ++dist.constr 24 5 8 5.08 2.99E-02 + j 5 k 9 ++dist.constr 25 5 9 6.11 2.37E-02 + j 5 k 10 ++dist.constr 26 5 10 8.79 1.07E-02 + j 6 k 7 ++dist.constr 27 6 7 3.87 3.71E-02 + j 6 k 8 ++dist.constr 28 6 8 5.61 2.67E-02 + j 6 k 9 ++dist.constr 29 6 9 5.36 2.82E-02 + j 6 k 10 ++dist.constr 30 6 10 6.73 2.02E-02 + j 7 k 8 ++dist.constr 31 7 8 3.86 3.71E-02 + j 7 k 9 ++dist.constr 32 7 9 5.70 2.61E-02 + j 7 k 10 ++dist.constr 33 7 10 5.59 2.68E-02 + j 8 k 9 ++dist.constr 34 8 9 3.88 3.70E-02 + j 8 k 10 ++dist.constr 35 8 10 5.38 2.80E-02 + j 9 k 10 ++dist.constr 36 9 10 3.86 3.71E-02 ++dist.constr 1 2 3 3.88 0.00 0 0.0 ++dist.constr 2 2 4 5.58 0.00 0 0.0 ++dist.constr 3 2 5 5.04 0.00 0 0.0 ++dist.constr 4 2 6 6.32 0.00 0 0.0 ++dist.constr 5 2 7 8.77 0.00 0 0.0 ++dist.constr 6 2 8 9.91 0.00 0 0.0 ++dist.constr 7 2 9 10.61 0.00 0 0.0 ++dist.constr 8 2 10 12.89 0.00 0 0.0 ++dist.constr 9 3 4 3.86 0.00 0 0.0 ++dist.constr 10 3 5 5.48 0.00 0 0.0 ++dist.constr 11 3 6 5.24 0.00 0 0.0 ++dist.constr 12 3 7 6.43 0.00 0 0.0 ++dist.constr 13 3 8 8.85 0.00 0 0.0 ++dist.constr 14 3 9 10.21 0.00 0 0.0 ++dist.constr 15 3 10 11.39 0.00 0 0.0 ++dist.constr 16 4 5 3.87 0.00 0 0.0 ++dist.constr 17 4 6 5.41 0.00 0 0.0 ++dist.constr 18 4 7 4.91 0.00 0 0.0 ++dist.constr 19 4 8 6.11 0.00 0 0.0 ++dist.constr 20 4 9 8.65 0.00 0 0.0 ++dist.constr 21 4 10 10.11 0.00 0 0.0 ++dist.constr 22 5 6 3.85 0.00 0 0.0 ++dist.constr 23 5 7 5.39 0.00 0 0.0 ++dist.constr 24 5 8 5.08 0.00 0 0.0 ++dist.constr 25 5 9 6.11 0.00 0 0.0 ++dist.constr 26 5 10 8.79 0.00 0 0.0 ++dist.constr 27 6 7 3.87 0.00 0 0.0 ++dist.constr 28 6 8 5.61 0.00 0 0.0 ++dist.constr 29 6 9 5.36 0.00 0 0.0 ++dist.constr 30 6 10 6.73 0.00 0 0.0 ++dist.constr 31 7 8 3.86 0.00 0 0.0 ++dist.constr 32 7 9 5.70 0.00 0 0.0 ++dist.constr 33 7 10 5.59 0.00 0 0.0 ++dist.constr 34 8 9 3.88 0.00 0 0.0 ++dist.constr 35 8 10 5.38 0.00 0 0.0 ++dist.constr 36 9 10 3.86 0.00 0 0.0 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093 +LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236 +TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440 +ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516 +GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318 +TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913 +LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899 +LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960 +ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646 +GLY 11 3.891 89.908 56.679 0.000 0.000 0.000 +GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000 +PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580 +SER 14 3.876 89.537 4.261 1.267 144.515 -129.218 +SER 15 3.875 91.815 66.108 1.262 161.047 -100.177 +GLY 16 3.866 101.784 70.140 0.000 0.000 0.000 +ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716 +PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024 +PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417 +PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207 +SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341 +D 22 3.858 114.201 180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +The following 36 distance constraints have been imposed + 1 2 3 0 3.87640 0.00000 0.03702 + 2 2 4 0 5.57666 0.00000 0.02684 + 3 2 5 0 5.03889 0.00000 0.03009 + 4 2 6 0 6.31641 0.00000 0.02251 + 5 2 7 0 8.76681 0.00000 0.01075 + 6 2 8 0 9.90813 0.00000 0.00702 + 7 2 9 0 10.61482 0.00000 0.00525 + 8 2 10 0 12.89033 0.00000 0.00180 + 9 3 4 0 3.86050 0.00000 0.03711 + 10 3 5 0 5.48434 0.00000 0.02740 + 11 3 6 0 5.23878 0.00000 0.02888 + 12 3 7 0 6.42590 0.00000 0.02189 + 13 3 8 0 8.85122 0.00000 0.01043 + 14 3 9 0 10.21149 0.00000 0.00621 + 15 3 10 0 11.38863 0.00000 0.00374 + 16 4 5 0 3.87147 0.00000 0.03705 + 17 4 6 0 5.41330 0.00000 0.02783 + 18 4 7 0 4.90831 0.00000 0.03088 + 19 4 8 0 6.10832 0.00000 0.02371 + 20 4 9 0 8.64580 0.00000 0.01121 + 21 4 10 0 10.11108 0.00000 0.00647 + 22 5 6 0 3.84558 0.00000 0.03720 + 23 5 7 0 5.38909 0.00000 0.02797 + 24 5 8 0 5.07567 0.00000 0.02987 + 25 5 9 0 6.11071 0.00000 0.02369 + 26 5 10 0 8.79273 0.00000 0.01065 + 27 6 7 0 3.86660 0.00000 0.03708 + 28 6 8 0 5.60509 0.00000 0.02667 + 29 6 9 0 5.35795 0.00000 0.02816 + 30 6 10 0 6.72791 0.00000 0.02022 + 31 7 8 0 3.85852 0.00000 0.03712 + 32 7 9 0 5.69883 0.00000 0.02611 + 33 7 10 0 5.58812 0.00000 0.02678 + 34 8 9 0 3.88180 0.00000 0.03699 + 35 8 10 0 5.37698 0.00000 0.02804 + 36 9 10 0 3.86099 0.00000 0.03711 +Replica exchange molecular dynamics (REMD) calculation. + +******************************************************************************** + + Calling chainbuild + Calling REMD + MREMD 16 time before 1.171875000000000E-002 + NREP= 16 + i2rep 1 2 3 4 5 6 7 8 9 10 + 11 12 13 14 15 16 + i2set 1 1 1 1 1 1 1 1 1 1 + 1 1 1 1 1 1 + i,j,il,il1,i_index(i,j,il,il1) +ifirst 1 + nupa 1: 2 +ndowna 1: + nupa 2: 3 +ndowna 2: 1 + nupa 3: 4 +ndowna 3: 2 + nupa 4: 5 +ndowna 4: 3 + nupa 5: 6 +ndowna 5: 4 + nupa 6: 7 +ndowna 6: 5 + nupa 7: 8 +ndowna 7: 6 + nupa 8: 9 +ndowna 8: 7 + nupa 9: 10 +ndowna 9: 8 + nupa 10: 11 +ndowna 10: 9 + nupa 11: 12 +ndowna 11: 10 + nupa 12: 13 +ndowna 12: 11 + nupa 13: 14 +ndowna 13: 12 + nupa 14: 15 +ndowna 14: 13 + nupa 15: 16 +ndowna 15: 14 + nupa 16: +ndowna 16: 15 + REMD Temperature: 250.00000 +====================MD calculation start==================== + Initial velocities randomly generated + Initial velocities + 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619 + 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528 + 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991 + 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426 + 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072 + 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136 + 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398 + 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194 + 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819 + 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000 + 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000 + 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181 + 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927 + 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988 + 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000 + 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353 + 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480 + 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718 + 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591 + 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044 + 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + 2.715579995864751E-017 -7.248352620541251E-018 6.125368411725001E-019 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ASN( 2) 3.86050 0.00000 0.00000 2.55159 1.47985 0.06557 +LEU( 3) 4.01193 -3.87344 0.00000 3.96088 -4.50305 -2.10206 +TYR( 4) 7.87243 -3.87344 0.00000 10.79652 -4.89021 -1.22632 +ILE( 5) 7.89655 -1.17680 2.77774 7.76075 0.44675 2.31935 +GLN( 6) 5.70141 -3.47509 4.94285 3.60888 -3.02771 5.88565 +TRP( 7) 8.16996 -6.36206 4.22016 10.77228 -8.29798 2.61912 +LEU( 8) 11.25658 -4.20989 5.07405 12.42370 -3.38205 3.52958 +LYS( 9) 9.76612 -2.79308 8.36640 6.86736 -2.82804 9.12493 +ASP( 10) 9.49962 -6.42561 9.64741 7.69328 -7.25489 9.53489 +GLY( 11) 13.31647 -6.90493 9.06335 13.31647 -6.90493 9.06335 +GLY( 12) 13.30671 -8.01769 5.36352 13.30671 -8.01769 5.36352 +PRO( 13) 15.31165 -11.32992 5.02827 16.17763 -10.48298 4.32295 +SER( 14) 15.75414 -11.41497 8.87760 16.77305 -10.71800 9.16233 +SER( 15) 11.95328 -11.92981 9.42670 11.12717 -10.97987 9.51528 +GLY( 16) 11.45094 -15.53878 8.13618 11.45094 -15.53878 8.13618 +ARG( 17) 9.54906 -14.31220 5.00147 7.79760 -12.40573 7.22288 +PRO( 18) 10.53690 -13.94710 1.26956 9.62009 -14.99504 1.15440 +PRO( 19) 10.30439 -10.55356 -0.55592 11.52337 -10.99526 -1.06954 +PRO( 20) 6.99735 -9.68439 -2.34313 7.03150 -8.66136 -1.39345 +SER( 21) 7.20688 -9.78655 -6.20031 7.28380 -10.16020 -6.79638 +D ( 22) 3.89984 -8.91739 -7.98752 3.89984 -8.91739 -7.98752 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093 +LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236 +TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440 +ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516 +GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318 +TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913 +LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899 +LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960 +ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646 +GLY 11 3.891 89.908 56.679 0.000 180.000 180.000 +GLY 12 3.864 100.181 -87.304 0.000 180.000 180.000 +PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580 +SER 14 3.876 89.537 4.261 1.267 144.515 -129.218 +SER 15 3.875 91.815 66.108 1.262 161.047 -100.177 +GLY 16 3.866 101.784 70.140 0.000 180.000 180.000 +ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716 +PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024 +PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417 +PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207 +SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341 +D 22 3.858 114.201 180.000 0.000 180.000 180.000 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -1.475487E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 4.471415E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -9.165378E+01 WEIGHT= 8.010569D-01 (p-p) +EVDWPP= -3.362882E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 6.750243E+02 WEIGHT= 1.000000D+00 (stretching) +EBE= -3.261471E+01 WEIGHT= 1.138730D+00 (bending) +ESC= 5.789477E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 1.479510E+01 WEIGHT= 2.223965D+00 (torsional) +ETORSD= 1.006444E+00 WEIGHT= 1.930120D+00 (double torsional) +EHPB= 2.258117E-31 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -6.528803E+01 WEIGHT= 5.672548D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -4.012900E+00 WEIGHT= 1.970561D-01 (electrostatic-local) +ETURN3= 1.829789E+01 WEIGHT= 2.073316D+00 (turns, 3rd order) +ETURN4= 6.580750E-01 WEIGHT= 8.760064D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 6.568593E+02 (total) + +Initial: + Kinetic energy 2.56370E+01 + potential energy 6.56859E+02 + total energy 6.82496E+02 + + maximum acceleration 8.66515E+00 + + Setup time 1.562500000000000E-002 + acceleration/energy drift too large 2.45063594146020 + 30.2648668362770 split increased to 2 itime 1 + itsplit 1 + acceleration/energy drift too large 3.55123039307981 + 23.1893576707994 split increased to 2 itime 2 + itsplit 1 + acceleration/energy drift too large 2.68872839165869 + 16.4661193949381 split increased to 2 itime 4 + itsplit 1 + acceleration/energy drift too large 4.36235958005115 + 20.2655532943208 split increased to 2 itime 5 + itsplit 1 + acceleration/energy drift too large 4.44785581685517 + 12.4814465819731 split increased to 2 itime 6 + itsplit 1 + acceleration/energy drift too large 1.45930770657716 + 11.9792814219840 split increased to 2 itime 7 + itsplit 1 + acceleration/energy drift too large 4.78645908039624 + 35.1580337534984 split increased to 2 itime 35 + itsplit 1 + acceleration/energy drift too large 3.48903501812187 + 12.3849779725604 split increased to 2 itime 124 + itsplit 1 + acceleration/energy drift too large 6.17439974864359 + 17.2441700127245 split increased to 2 itime 566 + itsplit 1 + acceleration/energy drift too large 4.26322798414598 + 29.4227626386828 split increased to 2 itime 2792 + itsplit 1 + acceleration/energy drift too large 8.05709928894691 + 24.8731000061786 split increased to 2 itime 4623 + itsplit 1 + acceleration/energy drift too large 5.70588580661174 + 14.2962212933154 split increased to 2 itime 5558 + itsplit 1 + acceleration/energy drift too large 4.09195367467264 + 11.2257975319880 split increased to 2 itime 5869 + itsplit 1 + acceleration/energy drift too large 5.25461982317649 + 13.0196823581335 split increased to 2 itime 5895 + itsplit 1 + acceleration/energy drift too large 10.0539154656168 + 44.2028744952343 split increased to 2 itime 6522 + itsplit 1 + acceleration/energy drift too large 2.31767808837236 + 14.4399822900730 split increased to 2 itime 6716 + itsplit 1 + acceleration/energy drift too large 8.87425380930365 + 29.0039656132960 split increased to 2 itime 7248 + itsplit 1 + acceleration/energy drift too large 4.73126490449482 + 12.3493778645183 split increased to 2 itime 8844 + itsplit 1 + acceleration/energy drift too large 1.99102672286680 + 10.5675100729127 split increased to 2 itime 9424 + itsplit 1 +Velocities reset to random values, time 1999.80 + acceleration/energy drift too large 4.58362335402096 + 14.0172775562281 split increased to 2 itime 12666 + itsplit 1 + acceleration/energy drift too large 5.22844254784862 + 15.3461489441536 split increased to 2 itime 12818 + itsplit 1 + acceleration/energy drift too large 1.82262990636730 + 12.3151750113268 split increased to 2 itime 12993 + itsplit 1 + acceleration/energy drift too large 2.50057193656713 + 10.1777126441363 split increased to 2 itime 13817 + itsplit 1 + acceleration/energy drift too large 5.26271775921505 + 13.0205125069509 split increased to 2 itime 14385 + itsplit 1 + acceleration/energy drift too large 2.22331299564014 + 10.6731577631261 split increased to 2 itime 14925 + itsplit 1 + acceleration/energy drift too large 5.38613189433752 + 11.4953098178897 split increased to 2 itime 16357 + itsplit 1 + acceleration/energy drift too large 2.85334180367225 + 10.4054852060492 split increased to 2 itime 16664 + itsplit 1 + acceleration/energy drift too large 4.77226631587378 + 10.0166003786958 split increased to 2 itime 17641 + itsplit 1 + acceleration/energy drift too large 7.18486875744236 + 24.0874762624312 split increased to 2 itime 19211 + itsplit 1 +Velocities reset to random values, time 3999.80 + acceleration/energy drift too large 2.76118247700938 + 11.5869162485393 split increased to 2 itime 20936 + itsplit 1 + acceleration/energy drift too large 6.23363865746886 + 18.6015383955209 split increased to 2 itime 21590 + itsplit 1 + acceleration/energy drift too large 1.41251545123335 + 10.5129764012653 split increased to 2 itime 21591 + itsplit 1 + acceleration/energy drift too large 2.75471085348598 + 14.9248626838873 split increased to 2 itime 22737 + itsplit 1 + acceleration/energy drift too large 5.91463319796109 + 18.4245915940256 split increased to 2 itime 24745 + itsplit 1 + acceleration/energy drift too large 3.27156728461440 + 21.3850594902965 split increased to 2 itime 26791 + itsplit 1 + acceleration/energy drift too large 3.54152246315015 + 14.4878282886792 split increased to 2 itime 28182 + itsplit 1 + acceleration/energy drift too large 2.26961084867284 + 12.9103232245608 split increased to 2 itime 29427 + itsplit 1 +Velocities reset to random values, time 5999.80 + acceleration/energy drift too large 7.71649850266347 + 17.8073559837711 split increased to 2 itime 30049 + itsplit 1 + acceleration/energy drift too large 3.97968189913828 + 13.7012383207568 split increased to 2 itime 30830 + itsplit 1 + acceleration/energy drift too large 3.73343848359344 + 13.7916438116659 split increased to 2 itime 32655 + itsplit 1 + acceleration/energy drift too large 2.26663491113286 + 13.0533158939566 split increased to 2 itime 32960 + itsplit 1 +Velocities reset to random values, time 7999.80 + acceleration/energy drift too large 10.2272478508141 + 51.0620376502164 split increased to 2 itime 41735 + itsplit 1 + acceleration/energy drift too large 7.34189482327403 + 24.6550896869989 split increased to 2 itime 42499 + itsplit 1 + acceleration/energy drift too large 3.38542570180131 + 12.2221674067300 split increased to 2 itime 42901 + itsplit 1 + acceleration/energy drift too large 11.2079035931813 + 57.1586678138241 split increased to 2 itime 43490 + itsplit 1 + acceleration/energy drift too large 4.04304653455460 + 18.5459809986434 split increased to 2 itime 44544 + itsplit 1 + acceleration/energy drift too large 7.72035312686289 + 24.9868158039625 split increased to 2 itime 45177 + itsplit 1 + acceleration/energy drift too large 4.34899542723403 + 16.9449291424079 split increased to 2 itime 45182 + itsplit 1 + acceleration/energy drift too large 3.80242877493467 + 19.9908322838560 split increased to 2 itime 47229 + itsplit 1 + acceleration/energy drift too large 2.43522748754176 + 11.1407679330580 split increased to 2 itime 48056 + itsplit 1 + acceleration/energy drift too large 7.40190970834492 + 16.3449319244533 split increased to 2 itime 48603 + itsplit 1 + acceleration/energy drift too large 4.20518494209941 + 10.2290085582975 split increased to 2 itime 48993 + itsplit 1 + acceleration/energy drift too large 6.41487026475852 + 16.8313808272919 split increased to 2 itime 49631 + itsplit 1 +Velocities reset to random values, time 9999.80 + acceleration/energy drift too large 1.58487717696334 + 10.7212736542107 split increased to 2 itime 51070 + itsplit 1 + acceleration/energy drift too large 2.48729851179074 + 12.7986416660483 split increased to 2 itime 51846 + itsplit 1 + acceleration/energy drift too large 11.4576638990693 + 63.3816971413829 split increased to 2 itime 52253 + itsplit 1 + acceleration/energy drift too large 2.42810091172543 + 16.9629860623230 split increased to 2 itime 52254 + itsplit 1 + acceleration/energy drift too large 5.55826454459671 + 15.5767611330026 split increased to 2 itime 52353 + itsplit 1 + acceleration/energy drift too large 6.31128087204321 + 13.9365191425724 split increased to 2 itime 54159 + itsplit 1 + acceleration/energy drift too large 5.16175960923982 + 27.1744730449919 split increased to 2 itime 54222 + itsplit 1 + acceleration/energy drift too large 7.64675950776908 + 20.3493935665896 split increased to 2 itime 54849 + itsplit 1 + acceleration/energy drift too large 6.17693197497629 + 13.5946241445626 split increased to 2 itime 57277 + itsplit 1 +Velocities reset to random values, time 11999.80 + acceleration/energy drift too large 6.04161411128913 + 13.8963834164425 split increased to 2 itime 61429 + itsplit 1 + acceleration/energy drift too large 3.84291328760816 + 10.1754696640553 split increased to 2 itime 62155 + itsplit 1 + acceleration/energy drift too large 2.28474853752050 + 15.8493127212477 split increased to 2 itime 63027 + itsplit 1 + acceleration/energy drift too large 3.33918937578584 + 14.0889711393740 split increased to 2 itime 64278 + itsplit 1 + acceleration/energy drift too large 3.96423821746533 + 10.2441286637972 split increased to 2 itime 66380 + itsplit 1 + acceleration/energy drift too large 3.25106563760068 + 24.6867846977113 split increased to 2 itime 66975 + itsplit 1 + acceleration/energy drift too large 2.75352893033326 + 19.7936487683326 split increased to 2 itime 67029 + itsplit 1 + acceleration/energy drift too large 7.13253544220628 + 19.2799243747448 split increased to 2 itime 67064 + itsplit 1 + acceleration/energy drift too large 5.79226181484969 + 14.2994558751836 split increased to 2 itime 67427 + itsplit 1 + acceleration/energy drift too large 3.60876406822577 + 10.2388337571817 split increased to 2 itime 68776 + itsplit 1 + acceleration/energy drift too large 2.40274046345887 + 11.0813103107384 split increased to 2 itime 68871 + itsplit 1 + acceleration/energy drift too large 6.26790985102664 + 16.8582712348360 split increased to 2 itime 69778 + itsplit 1 +Velocities reset to random values, time 13999.80 + acceleration/energy drift too large 4.91733834731869 + 21.6634942912416 split increased to 2 itime 70962 + itsplit 1 + acceleration/energy drift too large 5.79001914171994 + 10.8993211382899 split increased to 2 itime 73344 + itsplit 1 + acceleration/energy drift too large 3.68254836021802 + 16.4563958311972 split increased to 2 itime 73665 + itsplit 1 + acceleration/energy drift too large 3.45532546646789 + 23.3613715497360 split increased to 2 itime 74990 + itsplit 1 + acceleration/energy drift too large 6.13635919619488 + 18.5401285476581 split increased to 2 itime 76859 + itsplit 1 + acceleration/energy drift too large 6.87151130627845 + 18.8548394757896 split increased to 2 itime 77050 + itsplit 1 + acceleration/energy drift too large 4.28154290814799 + 17.1109357840038 split increased to 2 itime 77575 + itsplit 1 + acceleration/energy drift too large 3.40781318246054 + 11.0908932964902 split increased to 2 itime 77672 + itsplit 1 + acceleration/energy drift too large 10.3873117083375 + 40.8587371553500 split increased to 2 itime 77789 + itsplit 1 + acceleration/energy drift too large 2.14464471672795 + 11.8587422689643 split increased to 2 itime 77790 + itsplit 1 + acceleration/energy drift too large 6.25230039647147 + 14.5801930837169 split increased to 2 itime 77862 + itsplit 1 + acceleration/energy drift too large 4.24968861698396 + 13.6567719184114 split increased to 2 itime 78200 + itsplit 1 +Velocities reset to random values, time 15999.80 + acceleration/energy drift too large 13.1141659483221 + 69.1395602424480 split increased to 2 itime 80817 + itsplit 1 + acceleration/energy drift too large 3.91223379863365 + 12.7362860381112 split increased to 2 itime 80865 + itsplit 1 + acceleration/energy drift too large 5.51093838390477 + 12.2530883525161 split increased to 2 itime 80925 + itsplit 1 + acceleration/energy drift too large 4.57031026709038 + 13.7067506810398 split increased to 2 itime 81687 + itsplit 1 + acceleration/energy drift too large 8.65456935304419 + 36.0666379557614 split increased to 2 itime 82775 + itsplit 1 + acceleration/energy drift too large 3.43631935716064 + 17.4089364271753 split increased to 2 itime 82951 + itsplit 1 + acceleration/energy drift too large 1.79521171017922 + 12.3527142800928 split increased to 2 itime 83073 + itsplit 1 + acceleration/energy drift too large 9.93257088611876 + 52.7089595995980 split increased to 2 itime 83746 + itsplit 1 + acceleration/energy drift too large 2.51284077045022 + 28.1947389501806 split increased to 2 itime 83747 + itsplit 1 + acceleration/energy drift too large 9.86094869589410 + 57.1547882019347 split increased to 2 itime 83842 + itsplit 1 + acceleration/energy drift too large 11.6490479866609 + 44.1232813537605 split increased to 2 itime 84896 + itsplit 1 + acceleration/energy drift too large 2.38344546521977 + 14.8174164401760 split increased to 2 itime 84897 + itsplit 1 + acceleration/energy drift too large 7.43099319896510 + 27.5034346118822 split increased to 2 itime 85985 + itsplit 1 + acceleration/energy drift too large 7.93068788353024 + 25.2981897829692 split increased to 2 itime 89407 + itsplit 1 + acceleration/energy drift too large 7.88082487806058 + 29.5554072108418 split increased to 2 itime 89802 + itsplit 1 +Velocities reset to random values, time 17999.80 + acceleration/energy drift too large 6.44480847945492 + 21.1790577648411 split increased to 2 itime 93298 + itsplit 1 + acceleration/energy drift too large 2.18541783201846 + 13.4921086850343 split increased to 2 itime 93917 + itsplit 1 + acceleration/energy drift too large 2.10867157793055 + 12.8262537529640 split increased to 2 itime 95288 + itsplit 1 + acceleration/energy drift too large 5.56737649914396 + 19.8142665709726 split increased to 2 itime 97445 + itsplit 1 +Velocities reset to random values, time 19999.80 + REMD synchro at 100000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 33.0312500000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + NREP 16 +ACC 1 250.00000 0.00000 1 +ACC 2 260.00000 1.00000 1 +ACC 3 270.00000 0.00000 1 +ACC 4 280.00000 1.00000 1 +ACC 5 290.00000 0.00000 1 +ACC 6 300.00000 1.00000 1 +ACC 7 310.00000 0.00000 1 +ACC 8 320.00000 1.00000 1 +ACC 9 330.00000 0.00000 1 +ACC 10 340.00000 0.00000 1 +ACC 11 350.00000 1.00000 1 +ACC 12 360.00000 1.00000 1 +ACC 13 370.00000 1.00000 1 +ACC 14 380.00000 0.00000 1 +ACC 15 390.00000 1.00000 1 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + acceleration/energy drift too large 7.47751875862093 + 25.5449713464121 split increased to 2 itime 100514 + itsplit 1 + acceleration/energy drift too large 4.07864525408062 + 10.9735912764235 split increased to 2 itime 101180 + itsplit 1 + acceleration/energy drift too large 5.44169258141506 + 13.9981586755443 split increased to 2 itime 101649 + itsplit 1 + acceleration/energy drift too large 5.84596412995461 + 20.9296218959883 split increased to 2 itime 103402 + itsplit 1 + acceleration/energy drift too large 3.72098345213532 + 31.3411412279215 split increased to 2 itime 104808 + itsplit 1 + acceleration/energy drift too large 11.2898137721479 + 60.9896698403549 split increased to 2 itime 107084 + itsplit 1 +Velocities reset to random values, time 21999.80 + acceleration/energy drift too large 4.40865361374287 + 14.2579424030985 split increased to 2 itime 111821 + itsplit 1 + acceleration/energy drift too large 6.16713787185276 + 10.8523195397016 split increased to 2 itime 113358 + itsplit 1 + acceleration/energy drift too large 5.59105089622593 + 14.6341534422653 split increased to 2 itime 116315 + itsplit 1 + acceleration/energy drift too large 2.08126745068321 + 13.5841017378972 split increased to 2 itime 117479 + itsplit 1 + acceleration/energy drift too large 11.3964583290280 + 63.5542959967667 split increased to 2 itime 117822 + itsplit 1 + acceleration/energy drift too large 7.93532310808588 + 24.7279347218759 split increased to 2 itime 117921 + itsplit 1 + acceleration/energy drift too large 2.58783009205759 + 11.4687547170133 split increased to 2 itime 119620 + itsplit 1 + acceleration/energy drift too large 13.3614421842744 + 78.9401795892064 split increased to 2 itime 119944 + itsplit 1 +Velocities reset to random values, time 23999.80 + acceleration/energy drift too large 9.35219129126635 + 46.0916077009836 split increased to 2 itime 122095 + itsplit 1 + acceleration/energy drift too large 5.39558567625896 + 12.8631347533727 split increased to 2 itime 123530 + itsplit 1 + acceleration/energy drift too large 5.52744402952823 + 13.5570984817836 split increased to 2 itime 123841 + itsplit 1 + acceleration/energy drift too large 5.02333906300500 + 17.7041782929329 split increased to 2 itime 126250 + itsplit 1 + acceleration/energy drift too large 9.00135975010131 + 26.8278467598703 split increased to 2 itime 128271 + itsplit 1 +Velocities reset to random values, time 25999.80 + acceleration/energy drift too large 2.90369319729736 + 18.6290356932018 split increased to 2 itime 131430 + itsplit 1 + acceleration/energy drift too large 5.19703791916983 + 10.3064512686059 split increased to 2 itime 133981 + itsplit 1 + acceleration/energy drift too large 4.32633470764754 + 15.9710726340007 split increased to 2 itime 134103 + itsplit 1 +Velocities reset to random values, time 27999.80 + acceleration/energy drift too large 12.1027000499844 + 72.2599914997127 split increased to 2 itime 140257 + itsplit 1 + acceleration/energy drift too large 2.38704217039407 + 11.9480346067532 split increased to 4 itime 140257 + itsplit 1 + acceleration/energy drift too large 2.69571353833265 + 22.9084017398372 split increased to 2 itime 143492 + itsplit 1 + acceleration/energy drift too large 4.41205703912584 + 11.5243929020828 split increased to 2 itime 144593 + itsplit 1 + acceleration/energy drift too large 3.74725743918734 + 28.3399417306612 split increased to 2 itime 145834 + itsplit 1 + acceleration/energy drift too large 9.47582033248301 + 39.0678182595833 split increased to 2 itime 146683 + itsplit 1 + acceleration/energy drift too large 7.66864074108466 + 26.7850516854001 split increased to 2 itime 148543 + itsplit 1 + acceleration/energy drift too large 5.16907715320873 + 13.4486569349165 split increased to 2 itime 149940 + itsplit 1 +Velocities reset to random values, time 29999.80 + acceleration/energy drift too large 6.55021944945666 + 17.8145413850905 split increased to 2 itime 152359 + itsplit 1 + acceleration/energy drift too large 4.49418684877101 + 14.0413531009880 split increased to 2 itime 155364 + itsplit 1 + acceleration/energy drift too large 7.82092466131203 + 15.2528944138096 split increased to 2 itime 155950 + itsplit 1 + acceleration/energy drift too large 7.62235478316594 + 13.0065853520451 split increased to 2 itime 156692 + itsplit 1 + acceleration/energy drift too large 2.40643466268650 + 10.0954332129897 split increased to 2 itime 156910 + itsplit 1 +Velocities reset to random values, time 31999.80 + acceleration/energy drift too large 7.35332891315433 + 28.4070895964848 split increased to 2 itime 161130 + itsplit 1 + acceleration/energy drift too large 1.54322312640791 + 11.3990763256420 split increased to 2 itime 161131 + itsplit 1 + acceleration/energy drift too large 3.34102187246166 + 20.4698491115587 split increased to 2 itime 161928 + itsplit 1 + acceleration/energy drift too large 2.82477416069976 + 22.7352647130894 split increased to 2 itime 163245 + itsplit 1 + acceleration/energy drift too large 4.07867339197659 + 17.4395403671786 split increased to 2 itime 163387 + itsplit 1 + acceleration/energy drift too large 5.54010701824379 + 10.4194400699046 split increased to 2 itime 163509 + itsplit 1 + acceleration/energy drift too large 8.99722073714139 + 37.3980232309123 split increased to 2 itime 164224 + itsplit 1 + acceleration/energy drift too large 3.51459462617278 + 12.0701996263724 split increased to 2 itime 164331 + itsplit 1 + acceleration/energy drift too large 3.00280395291864 + 11.0325758646670 split increased to 2 itime 164361 + itsplit 1 + acceleration/energy drift too large 5.64321751351440 + 12.9886846619072 split increased to 2 itime 167825 + itsplit 1 + acceleration/energy drift too large 3.93910733303676 + 15.4422590596853 split increased to 2 itime 168795 + itsplit 1 +Velocities reset to random values, time 33999.80 + acceleration/energy drift too large 5.33583379878574 + 19.4103935815173 split increased to 2 itime 174037 + itsplit 1 + acceleration/energy drift too large 6.84691446536164 + 27.7674989906776 split increased to 2 itime 174827 + itsplit 1 + acceleration/energy drift too large 2.59238965788831 + 12.2741641270197 split increased to 2 itime 178416 + itsplit 1 + acceleration/energy drift too large 2.66840583062836 + 13.9525103219437 split increased to 2 itime 178419 + itsplit 1 + acceleration/energy drift too large 11.2329321701859 + 57.3452680492286 split increased to 2 itime 178672 + itsplit 1 + acceleration/energy drift too large 4.55654245731672 + 17.7033972509772 split increased to 2 itime 178856 + itsplit 1 +Velocities reset to random values, time 35999.80 + acceleration/energy drift too large 5.88354877597427 + 13.7364753174062 split increased to 2 itime 180587 + itsplit 1 + acceleration/energy drift too large 7.09893521161183 + 19.6090709744255 split increased to 2 itime 182984 + itsplit 1 + acceleration/energy drift too large 4.14110955639075 + 10.9459986120418 split increased to 2 itime 183134 + itsplit 1 + acceleration/energy drift too large 2.89086588978128 + 21.1042847744719 split increased to 2 itime 186026 + itsplit 1 + acceleration/energy drift too large 7.23153334359751 + 16.5674917114068 split increased to 2 itime 186191 + itsplit 1 + acceleration/energy drift too large 3.43468477782184 + 26.5159253886503 split increased to 2 itime 186715 + itsplit 1 + acceleration/energy drift too large 9.06208103535362 + 24.3049832918958 split increased to 2 itime 189073 + itsplit 1 + acceleration/energy drift too large 7.62267091712175 + 17.4749221042404 split increased to 2 itime 189564 + itsplit 1 +Velocities reset to random values, time 37999.80 + acceleration/energy drift too large 4.96682565014359 + 13.2968307244120 split increased to 2 itime 191792 + itsplit 1 + acceleration/energy drift too large 4.33069639198321 + 11.2636291162189 split increased to 2 itime 195332 + itsplit 1 + acceleration/energy drift too large 9.84781303065440 + 48.5023933456022 split increased to 2 itime 195754 + itsplit 1 + acceleration/energy drift too large 2.27986823891657 + 10.8724913837531 split increased to 2 itime 195755 + itsplit 1 + acceleration/energy drift too large 6.40113761220497 + 11.3092049449880 split increased to 2 itime 197720 + itsplit 1 + acceleration/energy drift too large 5.80965436737274 + 13.5600545734404 split increased to 2 itime 198804 + itsplit 1 +Velocities reset to random values, time 39999.80 + REMD synchro at 200000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 66.1406250000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + NREP 16 +ACC 1 250.00000 0.00000 2 +ACC 2 260.00000 1.00000 2 +ACC 3 270.00000 0.50000 2 +ACC 4 280.00000 0.50000 2 +ACC 5 290.00000 0.50000 2 +ACC 6 300.00000 1.00000 2 +ACC 7 310.00000 0.50000 2 +ACC 8 320.00000 0.50000 2 +ACC 9 330.00000 0.00000 2 +ACC 10 340.00000 0.50000 2 +ACC 11 350.00000 0.50000 2 +ACC 12 360.00000 1.00000 2 +ACC 13 370.00000 1.00000 2 +ACC 14 380.00000 0.50000 2 +ACC 15 390.00000 1.00000 2 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + acceleration/energy drift too large 2.07414209823153 + 12.0563725198080 split increased to 2 itime 200329 + itsplit 1 + acceleration/energy drift too large 5.43792286814021 + 17.8710130503782 split increased to 2 itime 201033 + itsplit 1 + acceleration/energy drift too large 6.09427061989615 + 22.9396296621916 split increased to 2 itime 202015 + itsplit 1 + acceleration/energy drift too large 6.25410110008772 + 16.4093599323524 split increased to 2 itime 202218 + itsplit 1 + acceleration/energy drift too large 4.89326478889056 + 11.6807195000026 split increased to 2 itime 203682 + itsplit 1 + acceleration/energy drift too large 7.60178294879138 + 25.6114249413718 split increased to 2 itime 205551 + itsplit 1 + acceleration/energy drift too large 4.22869516260420 + 10.9721510415164 split increased to 2 itime 206773 + itsplit 1 + acceleration/energy drift too large 4.52812569284220 + 13.4665899040602 split increased to 2 itime 209941 + itsplit 1 +Velocities reset to random values, time 41999.80 + acceleration/energy drift too large 4.53998935837118 + 10.5456392570919 split increased to 2 itime 210579 + itsplit 1 + acceleration/energy drift too large 2.76369313833234 + 20.7410048037529 split increased to 2 itime 212534 + itsplit 1 + acceleration/energy drift too large 9.66089076598050 + 52.8472177382787 split increased to 2 itime 212935 + itsplit 1 + acceleration/energy drift too large 9.79496782943314 + 45.7572648060199 split increased to 2 itime 218814 + itsplit 1 + acceleration/energy drift too large 5.32068158111846 + 12.1919282766055 split increased to 2 itime 219191 + itsplit 1 +Velocities reset to random values, time 43999.80 + acceleration/energy drift too large 5.28905805835363 + 17.0819493974468 split increased to 2 itime 223191 + itsplit 1 + acceleration/energy drift too large 8.50111846038221 + 32.6438656240447 split increased to 2 itime 223377 + itsplit 1 + acceleration/energy drift too large 3.93079710351154 + 30.1136620046844 split increased to 2 itime 224468 + itsplit 1 + acceleration/energy drift too large 7.51073689628212 + 33.6063304411252 split increased to 2 itime 224973 + itsplit 1 + acceleration/energy drift too large 4.05204451352571 + 13.6778308222909 split increased to 2 itime 225078 + itsplit 1 + acceleration/energy drift too large 6.02532905190700 + 16.9403458223521 split increased to 2 itime 226423 + itsplit 1 + acceleration/energy drift too large 2.90238076664903 + 16.8794667449051 split increased to 2 itime 228016 + itsplit 1 + acceleration/energy drift too large 14.3751026845630 + 110.698787830979 split increased to 2 itime 229112 + itsplit 1 + acceleration/energy drift too large 2.96085029934159 + 10.1981182207276 split increased to 2 itime 229852 + itsplit 1 +Velocities reset to random values, time 45999.80 + acceleration/energy drift too large 6.88668497129105 + 23.0544045244218 split increased to 2 itime 231168 + itsplit 1 + acceleration/energy drift too large 11.1593876399256 + 41.6541957558349 split increased to 2 itime 231699 + itsplit 1 + acceleration/energy drift too large 3.66258392676894 + 10.8964653493111 split increased to 2 itime 239256 + itsplit 1 +Velocities reset to random values, time 47999.80 + acceleration/energy drift too large 3.37223993469837 + 15.8384490819893 split increased to 2 itime 242834 + itsplit 1 + acceleration/energy drift too large 7.66080338429012 + 21.0836117032489 split increased to 2 itime 245603 + itsplit 1 + acceleration/energy drift too large 3.27090889715702 + 20.9259643260654 split increased to 2 itime 246686 + itsplit 1 + acceleration/energy drift too large 7.32572006307396 + 14.7927766119278 split increased to 2 itime 246991 + itsplit 1 + acceleration/energy drift too large 6.69608746877587 + 15.8243832777417 split increased to 2 itime 248099 + itsplit 1 + acceleration/energy drift too large 4.40239089222515 + 15.5033145864787 split increased to 2 itime 249259 + itsplit 1 +Velocities reset to random values, time 49999.80 + acceleration/energy drift too large 5.00528267997148 + 19.2345953091958 split increased to 2 itime 253358 + itsplit 1 + acceleration/energy drift too large 4.03643905658413 + 11.1660394198559 split increased to 2 itime 254267 + itsplit 1 + acceleration/energy drift too large 4.44588776243994 + 10.0005669522453 split increased to 2 itime 256225 + itsplit 1 + acceleration/energy drift too large 4.35045999862963 + 16.9787968818540 split increased to 2 itime 256928 + itsplit 1 + acceleration/energy drift too large 9.40539566843459 + 41.9855452786899 split increased to 2 itime 256976 + itsplit 1 + acceleration/energy drift too large 5.26063277622618 + 18.6684801364469 split increased to 2 itime 258370 + itsplit 1 + acceleration/energy drift too large 4.24351072812071 + 10.1468437953451 split increased to 2 itime 259254 + itsplit 1 + acceleration/energy drift too large 6.20252038299588 + 21.7938916286108 split increased to 2 itime 259434 + itsplit 1 + acceleration/energy drift too large 3.52019735726384 + 15.5403710288937 split increased to 2 itime 259844 + itsplit 1 +Velocities reset to random values, time 51999.80 + acceleration/energy drift too large 4.39227187257631 + 10.6119180668478 split increased to 2 itime 261534 + itsplit 1 + acceleration/energy drift too large 6.49481217969686 + 11.2071435680491 split increased to 2 itime 263381 + itsplit 1 + acceleration/energy drift too large 4.27198667029657 + 11.5596954068170 split increased to 2 itime 266040 + itsplit 1 + acceleration/energy drift too large 5.21868792250144 + 17.4978507044932 split increased to 2 itime 266348 + itsplit 1 + acceleration/energy drift too large 4.54105069500913 + 10.9413175160461 split increased to 2 itime 268163 + itsplit 1 +Velocities reset to random values, time 53999.80 + acceleration/energy drift too large 4.47520237806007 + 10.5872139442920 split increased to 2 itime 270266 + itsplit 1 + acceleration/energy drift too large 8.68736755213388 + 40.7955209425880 split increased to 2 itime 276849 + itsplit 1 + acceleration/energy drift too large 5.52257193741285 + 36.3779700496623 split increased to 2 itime 277070 + itsplit 1 +Velocities reset to random values, time 55999.80 + acceleration/energy drift too large 12.7955583010754 + 66.3241740551414 split increased to 2 itime 282386 + itsplit 1 + acceleration/energy drift too large 4.53954051257308 + 13.6625925037335 split increased to 2 itime 284609 + itsplit 1 + acceleration/energy drift too large 3.62908661756334 + 11.7762957154061 split increased to 2 itime 286707 + itsplit 1 + acceleration/energy drift too large 5.87899878145218 + 18.9830523678394 split increased to 2 itime 287476 + itsplit 1 + acceleration/energy drift too large 5.72202157585342 + 17.6441871558683 split increased to 2 itime 287545 + itsplit 1 + acceleration/energy drift too large 5.82353846167215 + 25.7418989277909 split increased to 2 itime 289694 + itsplit 1 +Velocities reset to random values, time 57999.80 + acceleration/energy drift too large 15.6250661151777 + 112.558002619151 split increased to 2 itime 290002 + itsplit 1 + acceleration/energy drift too large 2.40479027403814 + 10.7868576631004 split increased to 4 itime 290002 + itsplit 1 + acceleration/energy drift too large 2.84581148956470 + 13.0370987762028 split increased to 2 itime 292166 + itsplit 1 + acceleration/energy drift too large 6.62092050527519 + 20.1587919189670 split increased to 2 itime 293138 + itsplit 1 + acceleration/energy drift too large 5.76492518022225 + 18.2438244057071 split increased to 2 itime 293205 + itsplit 1 + acceleration/energy drift too large 5.54917977772849 + 15.2961657441590 split increased to 2 itime 293435 + itsplit 1 + acceleration/energy drift too large 5.17811066067095 + 12.7562866052431 split increased to 2 itime 294771 + itsplit 1 + acceleration/energy drift too large 5.34021069195665 + 14.2396695918083 split increased to 2 itime 295077 + itsplit 1 + acceleration/energy drift too large 2.23384526126143 + 12.3579371949379 split increased to 2 itime 295078 + itsplit 1 + acceleration/energy drift too large 7.08108610859793 + 33.6379221309422 split increased to 2 itime 295747 + itsplit 1 + acceleration/energy drift too large 6.51059365168459 + 14.9030755926860 split increased to 2 itime 296334 + itsplit 1 + acceleration/energy drift too large 7.14949008842554 + 17.0416171390976 split increased to 2 itime 298661 + itsplit 1 + acceleration/energy drift too large 1.23580101900629 + 10.9024606157959 split increased to 2 itime 299673 + itsplit 1 +Velocities reset to random values, time 59999.80 + REMD synchro at 300000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 99.7070312500000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.00000 3 +ACC 2 260.00000 0.66667 3 +ACC 3 270.00000 0.33333 3 +ACC 4 280.00000 0.33333 3 +ACC 5 290.00000 0.66667 3 +ACC 6 300.00000 0.66667 3 +ACC 7 310.00000 0.66667 3 +ACC 8 320.00000 0.33333 3 +ACC 9 330.00000 0.00000 3 +ACC 10 340.00000 0.66667 3 +ACC 11 350.00000 0.66667 3 +ACC 12 360.00000 1.00000 3 +ACC 13 370.00000 1.00000 3 +ACC 14 380.00000 0.33333 3 +ACC 15 390.00000 1.00000 3 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 + acceleration/energy drift too large 2.53192077144098 + 19.4413455747984 split increased to 2 itime 301013 + itsplit 1 + acceleration/energy drift too large 2.51846037812669 + 12.8605085785537 split increased to 2 itime 301750 + itsplit 1 + acceleration/energy drift too large 9.29928641428075 + 48.1402269734789 split increased to 2 itime 303411 + itsplit 1 + acceleration/energy drift too large 4.20364977433121 + 14.6152449024260 split increased to 2 itime 303454 + itsplit 1 + acceleration/energy drift too large 5.21187929696737 + 18.8578322031108 split increased to 2 itime 304135 + itsplit 1 + acceleration/energy drift too large 6.17117200053113 + 23.3993914473717 split increased to 2 itime 304152 + itsplit 1 + acceleration/energy drift too large 6.19640433418686 + 17.1605474998751 split increased to 2 itime 306343 + itsplit 1 + acceleration/energy drift too large 5.26089509725546 + 20.7862513216124 split increased to 2 itime 307409 + itsplit 1 +Velocities reset to random values, time 61999.80 + acceleration/energy drift too large 5.57903895715736 + 16.9693805596705 split increased to 2 itime 313618 + itsplit 1 + acceleration/energy drift too large 8.20154668993988 + 18.2821558407760 split increased to 2 itime 315173 + itsplit 1 + acceleration/energy drift too large 5.89061265115339 + 11.0212145403702 split increased to 2 itime 315967 + itsplit 1 + acceleration/energy drift too large 5.55483825306002 + 11.0296161317852 split increased to 2 itime 316502 + itsplit 1 + acceleration/energy drift too large 6.36381397484558 + 18.9648243041679 split increased to 2 itime 316696 + itsplit 1 + acceleration/energy drift too large 13.8799316890061 + 77.9513504898519 split increased to 2 itime 317010 + itsplit 1 + acceleration/energy drift too large 4.71382437526507 + 14.6403733942144 split increased to 2 itime 318226 + itsplit 1 +Velocities reset to random values, time 63999.80 + acceleration/energy drift too large 7.06715532330402 + 36.1373384667654 split increased to 2 itime 320167 + itsplit 1 + acceleration/energy drift too large 2.08613882028108 + 12.4508930654809 split increased to 2 itime 321442 + itsplit 1 + acceleration/energy drift too large 4.18546622805350 + 13.7707092108901 split increased to 2 itime 323480 + itsplit 1 + acceleration/energy drift too large 3.56120653132826 + 10.8243324314884 split increased to 2 itime 325450 + itsplit 1 +Velocities reset to random values, time 65999.80 + acceleration/energy drift too large 6.18977511014005 + 25.5028263948053 split increased to 2 itime 334156 + itsplit 1 + acceleration/energy drift too large 4.41248793686944 + 13.2917100675527 split increased to 2 itime 335181 + itsplit 1 + acceleration/energy drift too large 5.28661996019666 + 20.4125794168544 split increased to 2 itime 335553 + itsplit 1 + acceleration/energy drift too large 4.88919023988760 + 26.4223939928684 split increased to 2 itime 336722 + itsplit 1 + acceleration/energy drift too large 3.61877480820579 + 10.5809614326893 split increased to 2 itime 336919 + itsplit 1 + acceleration/energy drift too large 2.03166239073369 + 10.2717762346269 split increased to 2 itime 337894 + itsplit 1 + acceleration/energy drift too large 6.30131979908843 + 11.4638134231309 split increased to 2 itime 338469 + itsplit 1 + acceleration/energy drift too large 6.53471271645322 + 24.7924758720616 split increased to 2 itime 339013 + itsplit 1 +Velocities reset to random values, time 67999.80 + acceleration/energy drift too large 5.67976060258287 + 24.3786299724186 split increased to 2 itime 341378 + itsplit 1 + acceleration/energy drift too large 5.25702207459893 + 14.9462353805653 split increased to 2 itime 342842 + itsplit 1 + acceleration/energy drift too large 4.81853752781595 + 13.2279708156130 split increased to 2 itime 343352 + itsplit 1 + acceleration/energy drift too large 4.90721937224142 + 18.0509872729966 split increased to 2 itime 344376 + itsplit 1 + acceleration/energy drift too large 4.29956907624284 + 13.6206596282588 split increased to 2 itime 344549 + itsplit 1 + acceleration/energy drift too large 4.59395980718048 + 15.2271088999931 split increased to 2 itime 347319 + itsplit 1 + acceleration/energy drift too large 4.49829120127182 + 10.7879016556309 split increased to 2 itime 347585 + itsplit 1 + acceleration/energy drift too large 5.09027361759830 + 17.2688982602830 split increased to 2 itime 347785 + itsplit 1 + acceleration/energy drift too large 5.81214127930400 + 15.0357252103690 split increased to 2 itime 348090 + itsplit 1 + acceleration/energy drift too large 6.35984527543621 + 14.6647556979808 split increased to 2 itime 349751 + itsplit 1 +Velocities reset to random values, time 69999.80 + acceleration/energy drift too large 3.20640650973093 + 21.7427968954456 split increased to 2 itime 350072 + itsplit 1 + acceleration/energy drift too large 4.17861446840226 + 11.4713828130609 split increased to 2 itime 351623 + itsplit 1 + acceleration/energy drift too large 5.07632496687076 + 12.8716124076284 split increased to 2 itime 351904 + itsplit 1 + acceleration/energy drift too large 3.84251809860451 + 15.5715298186739 split increased to 2 itime 351905 + itsplit 1 + acceleration/energy drift too large 8.16746267846482 + 17.7143654005857 split increased to 2 itime 353491 + itsplit 1 + acceleration/energy drift too large 3.25014945751703 + 23.3309474643091 split increased to 2 itime 357020 + itsplit 1 + acceleration/energy drift too large 6.29265421622960 + 22.2820726973010 split increased to 2 itime 357760 + itsplit 1 + acceleration/energy drift too large 4.84481161380533 + 10.2537951212078 split increased to 2 itime 359591 + itsplit 1 +Velocities reset to random values, time 71999.80 + acceleration/energy drift too large 3.14049428558424 + 12.0811186545344 split increased to 2 itime 361700 + itsplit 1 + acceleration/energy drift too large 9.25753862200608 + 40.0206457308917 split increased to 2 itime 363347 + itsplit 1 + acceleration/energy drift too large 9.92519474797638 + 49.1126523377728 split increased to 2 itime 365867 + itsplit 1 + acceleration/energy drift too large 5.95494229693293 + 11.5958881541050 split increased to 2 itime 366058 + itsplit 1 + acceleration/energy drift too large 6.97969677130265 + 20.6093813276268 split increased to 2 itime 366237 + itsplit 1 + acceleration/energy drift too large 3.88975474968336 + 12.8035780287080 split increased to 2 itime 367417 + itsplit 1 + acceleration/energy drift too large 11.8287088890422 + 65.5153000735396 split increased to 2 itime 368013 + itsplit 1 + acceleration/energy drift too large 2.80986346861997 + 18.3920551207488 split increased to 2 itime 368264 + itsplit 1 +Velocities reset to random values, time 73999.80 + acceleration/energy drift too large 8.32428366239543 + 26.5810183596208 split increased to 2 itime 370010 + itsplit 1 + acceleration/energy drift too large 8.03702587782433 + 22.5941449358526 split increased to 2 itime 370666 + itsplit 1 + acceleration/energy drift too large 5.85650422961428 + 13.9226944006067 split increased to 2 itime 370766 + itsplit 1 + acceleration/energy drift too large 5.81465233104809 + 14.6849479953501 split increased to 2 itime 371063 + itsplit 1 + acceleration/energy drift too large 5.19433116171876 + 12.5372753422716 split increased to 2 itime 371740 + itsplit 1 + acceleration/energy drift too large 2.18531945680517 + 11.5675363199987 split increased to 2 itime 372048 + itsplit 1 + acceleration/energy drift too large 9.58383690945660 + 44.4146721972973 split increased to 2 itime 373394 + itsplit 1 + acceleration/energy drift too large 5.89291980041978 + 21.9624642329448 split increased to 2 itime 374270 + itsplit 1 + acceleration/energy drift too large 4.07611664224216 + 12.3964594836516 split increased to 2 itime 374767 + itsplit 1 + acceleration/energy drift too large 8.67119610775591 + 37.8243828410061 split increased to 2 itime 374822 + itsplit 1 + acceleration/energy drift too large 10.1042615211255 + 45.2099324594044 split increased to 2 itime 375303 + itsplit 1 +Velocities reset to random values, time 75999.80 + acceleration/energy drift too large 5.00467078902445 + 15.0252961085287 split increased to 2 itime 380208 + itsplit 1 + acceleration/energy drift too large 7.02507602571786 + 14.4408574409482 split increased to 2 itime 380698 + itsplit 1 + acceleration/energy drift too large 4.05656269074341 + 15.3434666358559 split increased to 2 itime 382297 + itsplit 1 + acceleration/energy drift too large 5.84661008795145 + 11.4152787697294 split increased to 2 itime 382543 + itsplit 1 + acceleration/energy drift too large 5.97899538112336 + 12.9880550602018 split increased to 2 itime 383765 + itsplit 1 + acceleration/energy drift too large 7.94013357462852 + 36.2018773971367 split increased to 2 itime 384277 + itsplit 1 + acceleration/energy drift too large 2.63287703951721 + 17.7044754381835 split increased to 2 itime 385445 + itsplit 1 + acceleration/energy drift too large 5.25071730358504 + 11.4562440229396 split increased to 2 itime 386351 + itsplit 1 + acceleration/energy drift too large 5.58392448493530 + 13.4420032048153 split increased to 2 itime 386660 + itsplit 1 + acceleration/energy drift too large 5.70165427021771 + 16.5640989143913 split increased to 2 itime 386974 + itsplit 1 + acceleration/energy drift too large 5.77851075761855 + 15.2316141027637 split increased to 2 itime 387428 + itsplit 1 + acceleration/energy drift too large 5.97309835121525 + 12.7949166078939 split increased to 2 itime 388103 + itsplit 1 +Velocities reset to random values, time 77999.80 + acceleration/energy drift too large 3.72257984986201 + 26.6050111101666 split increased to 2 itime 390887 + itsplit 1 + acceleration/energy drift too large 2.47149022914947 + 12.4257618123714 split increased to 2 itime 391320 + itsplit 1 + acceleration/energy drift too large 11.3644469462140 + 56.7133348076318 split increased to 2 itime 391679 + itsplit 1 + acceleration/energy drift too large 7.80616972907130 + 30.1070582806655 split increased to 2 itime 392046 + itsplit 1 + acceleration/energy drift too large 4.63388103866988 + 13.5517810416969 split increased to 2 itime 393165 + itsplit 1 + acceleration/energy drift too large 3.03605475067617 + 11.6173461656846 split increased to 2 itime 395442 + itsplit 1 +Velocities reset to random values, time 79999.80 + REMD synchro at 400000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 132.390625000000 0.000000000000000E+000 + REMD writing rst time= 0.000000000000000E+000 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.00000 4 +ACC 2 260.00000 0.50000 4 +ACC 3 270.00000 0.25000 4 +ACC 4 280.00000 0.25000 4 +ACC 5 290.00000 0.50000 4 +ACC 6 300.00000 0.50000 4 +ACC 7 310.00000 0.75000 4 +ACC 8 320.00000 0.25000 4 +ACC 9 330.00000 0.25000 4 +ACC 10 340.00000 0.50000 4 +ACC 11 350.00000 0.75000 4 +ACC 12 360.00000 1.00000 4 +ACC 13 370.00000 0.75000 4 +ACC 14 380.00000 0.50000 4 +ACC 15 390.00000 1.00000 4 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + acceleration/energy drift too large 2.75697939825263 + 13.0524836466187 split increased to 2 itime 400008 + itsplit 1 + acceleration/energy drift too large 2.89357016363284 + 13.3173643112923 split increased to 2 itime 400017 + itsplit 1 + acceleration/energy drift too large 4.33082211225894 + 10.0553610413658 split increased to 2 itime 400029 + itsplit 1 + acceleration/energy drift too large 1.80786753336865 + 10.8882956791615 split increased to 2 itime 402328 + itsplit 1 + acceleration/energy drift too large 5.72060587527450 + 34.0840405210860 split increased to 2 itime 403164 + itsplit 1 + acceleration/energy drift too large 2.71590566625076 + 12.0771425975181 split increased to 2 itime 405211 + itsplit 1 + acceleration/energy drift too large 3.41404958625739 + 26.4746732757785 split increased to 2 itime 405934 + itsplit 1 + acceleration/energy drift too large 2.66318543473227 + 18.1055285762532 split increased to 2 itime 406535 + itsplit 1 +Velocities reset to random values, time 81999.80 + acceleration/energy drift too large 5.42066879496154 + 14.6179776587684 split increased to 2 itime 411463 + itsplit 1 + acceleration/energy drift too large 6.64526887041216 + 33.5310545803773 split increased to 2 itime 414316 + itsplit 1 + acceleration/energy drift too large 7.24523352115810 + 18.6621093215062 split increased to 2 itime 415810 + itsplit 1 + acceleration/energy drift too large 4.24389658501114 + 13.5738446116493 split increased to 2 itime 418335 + itsplit 1 + acceleration/energy drift too large 4.64528256455843 + 13.3072502401385 split increased to 2 itime 418345 + itsplit 1 + acceleration/energy drift too large 4.53070996475438 + 13.7081148080877 split increased to 2 itime 419351 + itsplit 1 +Velocities reset to random values, time 83999.80 + acceleration/energy drift too large 2.86219547096365 + 18.6669122783441 split increased to 2 itime 426021 + itsplit 1 + acceleration/energy drift too large 3.52221595050385 + 11.8435671942682 split increased to 2 itime 428039 + itsplit 1 + acceleration/energy drift too large 3.38014369306687 + 13.1618089067319 split increased to 2 itime 428213 + itsplit 1 + acceleration/energy drift too large 5.41074985016532 + 15.2053101768752 split increased to 2 itime 429484 + itsplit 1 +Velocities reset to random values, time 85999.80 + acceleration/energy drift too large 4.56683486423202 + 14.1975788818081 split increased to 2 itime 430338 + itsplit 1 + acceleration/energy drift too large 4.87635307013063 + 15.1499964637103 split increased to 2 itime 431278 + itsplit 1 + acceleration/energy drift too large 3.61197232309290 + 16.5575807318585 split increased to 2 itime 431279 + itsplit 1 + acceleration/energy drift too large 3.13481386839482 + 11.6301948037740 split increased to 2 itime 431302 + itsplit 1 + acceleration/energy drift too large 6.25507758224206 + 21.3039098986555 split increased to 2 itime 432048 + itsplit 1 + acceleration/energy drift too large 5.88453268695230 + 11.0058402101515 split increased to 2 itime 433124 + itsplit 1 + acceleration/energy drift too large 4.09316484627603 + 12.3446425071448 split increased to 2 itime 433243 + itsplit 1 + acceleration/energy drift too large 8.94479783879583 + 43.7364742727631 split increased to 2 itime 433446 + itsplit 1 + acceleration/energy drift too large 1.51748158213859 + 15.4390586947897 split increased to 2 itime 435232 + itsplit 1 + acceleration/energy drift too large 3.68150108948370 + 12.2568588034853 split increased to 2 itime 435566 + itsplit 1 + acceleration/energy drift too large 7.06748032045658 + 14.7600769311824 split increased to 2 itime 435780 + itsplit 1 +Velocities reset to random values, time 87999.80 + acceleration/energy drift too large 9.16262310792741 + 36.3615630368509 split increased to 2 itime 441298 + itsplit 1 + acceleration/energy drift too large 5.48606719619940 + 15.0596724466757 split increased to 2 itime 444295 + itsplit 1 + acceleration/energy drift too large 4.84015990817813 + 17.5406948404413 split increased to 2 itime 444730 + itsplit 1 + acceleration/energy drift too large 4.22207982611081 + 10.2829229240336 split increased to 2 itime 444871 + itsplit 1 + acceleration/energy drift too large 6.15694219249526 + 15.7124984416523 split increased to 2 itime 446294 + itsplit 1 + acceleration/energy drift too large 5.62988281177030 + 16.1481783408536 split increased to 2 itime 448990 + itsplit 1 + acceleration/energy drift too large 7.79664115997697 + 24.9403719714308 split increased to 2 itime 449765 + itsplit 1 + acceleration/energy drift too large 6.17724785314965 + 15.8493424008508 split increased to 2 itime 449956 + itsplit 1 +Velocities reset to random values, time 89999.80 + acceleration/energy drift too large 2.51973282248349 + 18.6629092977027 split increased to 2 itime 450091 + itsplit 1 + acceleration/energy drift too large 5.17258955581520 + 10.8249572405025 split increased to 2 itime 452354 + itsplit 1 + acceleration/energy drift too large 6.17155120096355 + 17.5612584281085 split increased to 2 itime 455739 + itsplit 1 + acceleration/energy drift too large 4.97555856384882 + 10.8756163571003 split increased to 2 itime 455856 + itsplit 1 + acceleration/energy drift too large 9.81698157693734 + 54.0984981508740 split increased to 2 itime 456054 + itsplit 1 + acceleration/energy drift too large 2.92756035544891 + 11.9047454280408 split increased to 2 itime 456055 + itsplit 1 + acceleration/energy drift too large 6.71812587682566 + 20.3870095465312 split increased to 2 itime 458064 + itsplit 1 + acceleration/energy drift too large 3.31250637627925 + 10.6271393533066 split increased to 2 itime 458740 + itsplit 1 + acceleration/energy drift too large 3.83456281697244 + 17.2299491750104 split increased to 2 itime 458748 + itsplit 1 + acceleration/energy drift too large 9.32002881073488 + 30.6291052033207 split increased to 2 itime 459018 + itsplit 1 + acceleration/energy drift too large 11.4376150411343 + 58.0989945499016 split increased to 2 itime 459119 + itsplit 1 + acceleration/energy drift too large 5.21875602337595 + 12.9734880434853 split increased to 2 itime 459189 + itsplit 1 + acceleration/energy drift too large 2.58671095366563 + 10.3744288034681 split increased to 2 itime 459995 + itsplit 1 +Velocities reset to random values, time 91999.80 + acceleration/energy drift too large 5.80887098126916 + 15.1779201770570 split increased to 2 itime 460693 + itsplit 1 + acceleration/energy drift too large 6.93012244730581 + 19.2207599785220 split increased to 2 itime 464138 + itsplit 1 + acceleration/energy drift too large 3.52244928863298 + 14.1818363426985 split increased to 2 itime 464978 + itsplit 1 + acceleration/energy drift too large 7.90067619008309 + 22.9679313149680 split increased to 2 itime 465161 + itsplit 1 + acceleration/energy drift too large 3.98877655178798 + 10.7314055203689 split increased to 2 itime 465163 + itsplit 1 + acceleration/energy drift too large 7.99277574664488 + 33.8597434713727 split increased to 2 itime 467110 + itsplit 1 + acceleration/energy drift too large 3.28759314972751 + 20.3166513959201 split increased to 4 itime 467110 + itsplit 1 + acceleration/energy drift too large 2.83147002296540 + 17.1112967860577 split increased to 2 itime 468234 + itsplit 1 +Velocities reset to random values, time 93999.80 + acceleration/energy drift too large 6.12799161149901 + 16.2817540422263 split increased to 2 itime 472933 + itsplit 1 + acceleration/energy drift too large 3.71309457667795 + 10.4316240849017 split increased to 2 itime 473065 + itsplit 1 + acceleration/energy drift too large 5.24285519302931 + 16.3641749187833 split increased to 2 itime 474839 + itsplit 1 + acceleration/energy drift too large 5.95609183667461 + 12.2524693159952 split increased to 2 itime 475730 + itsplit 1 + acceleration/energy drift too large 2.17620029731013 + 12.0321030203820 split increased to 2 itime 477373 + itsplit 1 + acceleration/energy drift too large 3.55238581621939 + 10.5782306966555 split increased to 2 itime 477480 + itsplit 1 + acceleration/energy drift too large 5.16717635938183 + 11.9111496167451 split increased to 2 itime 478444 + itsplit 1 +Velocities reset to random values, time 95999.80 + acceleration/energy drift too large 3.39405989427430 + 20.7373834516555 split increased to 2 itime 481693 + itsplit 1 + acceleration/energy drift too large 3.66742479336726 + 10.7717299981624 split increased to 2 itime 486844 + itsplit 1 + acceleration/energy drift too large 10.2748470232557 + 50.8668993420202 split increased to 2 itime 487283 + itsplit 1 +Velocities reset to random values, time 97999.80 + acceleration/energy drift too large 2.97048002254075 + 22.7967975465820 split increased to 2 itime 492576 + itsplit 1 + acceleration/energy drift too large 8.25480757431339 + 35.4437273983083 split increased to 2 itime 493127 + itsplit 1 + acceleration/energy drift too large 4.81055367287405 + 14.8398315662633 split increased to 2 itime 494191 + itsplit 1 + acceleration/energy drift too large 4.72297582815352 + 15.8369394411336 split increased to 2 itime 494498 + itsplit 1 + acceleration/energy drift too large 8.10446199524925 + 31.1178472343974 split increased to 2 itime 497107 + itsplit 1 + acceleration/energy drift too large 0.267636046674551 + 26.2013300295420 split increased to 2 itime 497108 + itsplit 1 + acceleration/energy drift too large 6.80240558278473 + 19.5634041066986 split increased to 2 itime 497769 + itsplit 1 + acceleration/energy drift too large 11.0623185988515 + 45.3833127988240 split increased to 2 itime 499422 + itsplit 1 +Velocities reset to random values, time 99999.80 + REMD synchro at 500000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 165.031250000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + NREP 16 +ACC 1 250.00000 0.00000 5 +ACC 2 260.00000 0.40000 5 +ACC 3 270.00000 0.20000 5 +ACC 4 280.00000 0.20000 5 +ACC 5 290.00000 0.40000 5 +ACC 6 300.00000 0.60000 5 +ACC 7 310.00000 0.80000 5 +ACC 8 320.00000 0.40000 5 +ACC 9 330.00000 0.40000 5 +ACC 10 340.00000 0.40000 5 +ACC 11 350.00000 0.80000 5 +ACC 12 360.00000 1.00000 5 +ACC 13 370.00000 0.80000 5 +ACC 14 380.00000 0.60000 5 +ACC 15 390.00000 1.00000 5 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + acceleration/energy drift too large 3.77566641447683 + 10.7238075148474 split increased to 2 itime 500091 + itsplit 1 + acceleration/energy drift too large 1.81605423239288 + 12.0670870128893 split increased to 2 itime 502176 + itsplit 1 + acceleration/energy drift too large 6.25484500145608 + 12.8422748295443 split increased to 2 itime 504594 + itsplit 1 + acceleration/energy drift too large 9.66695152602009 + 32.7243279335402 split increased to 2 itime 505585 + itsplit 1 + acceleration/energy drift too large 2.73240742849934 + 15.0084886123738 split increased to 2 itime 505955 + itsplit 1 + acceleration/energy drift too large 7.67899725889505 + 15.5361523432190 split increased to 2 itime 506874 + itsplit 1 + acceleration/energy drift too large 9.18387690566259 + 38.2347719377930 split increased to 2 itime 507634 + itsplit 1 +Velocities reset to random values, time 101999.80 + acceleration/energy drift too large 6.48238352576090 + 11.8491601723731 split increased to 2 itime 510396 + itsplit 1 + acceleration/energy drift too large 7.71170690764651 + 25.5151817583333 split increased to 2 itime 511147 + itsplit 1 + acceleration/energy drift too large 2.85291054789190 + 10.9258433276666 split increased to 2 itime 511476 + itsplit 1 + acceleration/energy drift too large 2.50824810910345 + 10.8047902925353 split increased to 2 itime 511512 + itsplit 1 + acceleration/energy drift too large 1.73245132085787 + 12.4227506203437 split increased to 2 itime 511517 + itsplit 1 + acceleration/energy drift too large 4.32423962453880 + 12.9962603609304 split increased to 2 itime 511521 + itsplit 1 + acceleration/energy drift too large 5.86745866602790 + 12.9483551982089 split increased to 2 itime 512500 + itsplit 1 + acceleration/energy drift too large 3.55908775959214 + 17.7860397930287 split increased to 2 itime 512580 + itsplit 1 + acceleration/energy drift too large 3.84386224883543 + 12.2154681814165 split increased to 2 itime 513588 + itsplit 1 + acceleration/energy drift too large 4.74674639151494 + 15.1042521044617 split increased to 2 itime 516325 + itsplit 1 + acceleration/energy drift too large 9.29483728837896 + 36.4169691840827 split increased to 2 itime 519509 + itsplit 1 +Velocities reset to random values, time 103999.80 + acceleration/energy drift too large 1.94614021952267 + 12.9233332492159 split increased to 2 itime 522358 + itsplit 1 + acceleration/energy drift too large 4.05742519130383 + 10.5663702048734 split increased to 2 itime 523656 + itsplit 1 + acceleration/energy drift too large 7.05909853984071 + 21.2796849384083 split increased to 2 itime 523712 + itsplit 1 + acceleration/energy drift too large 7.49638285606095 + 12.2699024435589 split increased to 2 itime 527691 + itsplit 1 + acceleration/energy drift too large 13.3057779154270 + 99.8031404983743 split increased to 2 itime 528923 + itsplit 1 +Velocities reset to random values, time 105999.80 + acceleration/energy drift too large 7.12573580680934 + 16.4668084821503 split increased to 2 itime 533280 + itsplit 1 + acceleration/energy drift too large 2.97459302962058 + 19.0973797061808 split increased to 2 itime 533323 + itsplit 1 + acceleration/energy drift too large 8.93166103554391 + 35.5212562729418 split increased to 2 itime 535919 + itsplit 1 + acceleration/energy drift too large 6.07686697738167 + 20.1696957626017 split increased to 2 itime 536503 + itsplit 1 + acceleration/energy drift too large 4.71818885273344 + 13.1572235188515 split increased to 2 itime 538149 + itsplit 1 +Velocities reset to random values, time 107999.80 + acceleration/energy drift too large 3.75630996287576 + 10.1256079986975 split increased to 2 itime 541791 + itsplit 1 + acceleration/energy drift too large 4.16168183887330 + 10.4379141782681 split increased to 2 itime 541967 + itsplit 1 + acceleration/energy drift too large 8.36424392096603 + 25.5264395697965 split increased to 2 itime 544481 + itsplit 1 + acceleration/energy drift too large 2.18214795867128 + 12.3423977686499 split increased to 2 itime 544606 + itsplit 1 + acceleration/energy drift too large 6.11230313252370 + 10.2980171113942 split increased to 2 itime 545485 + itsplit 1 + acceleration/energy drift too large 6.09639594585531 + 13.9433008601488 split increased to 2 itime 548873 + itsplit 1 +Velocities reset to random values, time 109999.80 + acceleration/energy drift too large 3.14951643347623 + 25.6276292725509 split increased to 2 itime 550695 + itsplit 1 + acceleration/energy drift too large 7.02960419714377 + 18.8561400520681 split increased to 2 itime 551301 + itsplit 1 + acceleration/energy drift too large 7.14228773201681 + 23.5476630665799 split increased to 2 itime 554665 + itsplit 1 + acceleration/energy drift too large 4.12087956553715 + 11.9930039024221 split increased to 2 itime 554885 + itsplit 1 + acceleration/energy drift too large 2.88602896099044 + 16.7821448174739 split increased to 2 itime 555076 + itsplit 1 + acceleration/energy drift too large 7.72305722694089 + 30.2566704130269 split increased to 2 itime 557319 + itsplit 1 + acceleration/energy drift too large 2.75770327891020 + 20.5465634536640 split increased to 2 itime 558087 + itsplit 1 + acceleration/energy drift too large 5.81487900439299 + 34.4371923880224 split increased to 2 itime 559463 + itsplit 1 +Velocities reset to random values, time 111999.80 + acceleration/energy drift too large 5.51873690448537 + 14.1345255831394 split increased to 2 itime 561097 + itsplit 1 + acceleration/energy drift too large 5.93704580702400 + 15.3490474761184 split increased to 2 itime 561499 + itsplit 1 + acceleration/energy drift too large 4.33718543330957 + 11.8173651085518 split increased to 2 itime 562819 + itsplit 1 + acceleration/energy drift too large 6.70822833933985 + 28.6972700964068 split increased to 2 itime 567371 + itsplit 1 + acceleration/energy drift too large 4.10636763316790 + 11.4374656605769 split increased to 2 itime 567611 + itsplit 1 + acceleration/energy drift too large 6.52020518311591 + 28.5230633630081 split increased to 2 itime 569038 + itsplit 1 + acceleration/energy drift too large 6.60596293696611 + 13.4729101347778 split increased to 2 itime 569986 + itsplit 1 +Velocities reset to random values, time 113999.80 + acceleration/energy drift too large 6.16650742687397 + 17.1187976768187 split increased to 2 itime 570791 + itsplit 1 + acceleration/energy drift too large 5.81595819375719 + 33.6876249207585 split increased to 2 itime 571049 + itsplit 1 + acceleration/energy drift too large 4.92754648839650 + 10.4009251083591 split increased to 2 itime 572758 + itsplit 1 + acceleration/energy drift too large 5.43010498115899 + 15.6895950483786 split increased to 2 itime 572943 + itsplit 1 + acceleration/energy drift too large 11.5811899291733 + 57.6197376622282 split increased to 2 itime 574287 + itsplit 1 + acceleration/energy drift too large 5.01418524016022 + 30.1414484501716 split increased to 2 itime 574624 + itsplit 1 + acceleration/energy drift too large 7.28341247310506 + 22.5838890142601 split increased to 2 itime 578373 + itsplit 1 +Velocities reset to random values, time 115999.80 + acceleration/energy drift too large 7.63567231135485 + 23.6315850161817 split increased to 2 itime 581731 + itsplit 1 + acceleration/energy drift too large 7.18450983709880 + 12.5686844287206 split increased to 2 itime 582504 + itsplit 1 + acceleration/energy drift too large 4.12549209203829 + 13.4887945902087 split increased to 2 itime 582505 + itsplit 1 + acceleration/energy drift too large 4.04250130132424 + 18.5450614825182 split increased to 2 itime 582688 + itsplit 1 + acceleration/energy drift too large 4.62052879128259 + 14.2350229853183 split increased to 2 itime 582931 + itsplit 1 + acceleration/energy drift too large 3.77335811095739 + 25.1209557916056 split increased to 2 itime 584497 + itsplit 1 + acceleration/energy drift too large 11.0394355863216 + 50.5091819611701 split increased to 2 itime 585171 + itsplit 1 + acceleration/energy drift too large 4.60178044298010 + 26.8631717669138 split increased to 2 itime 585322 + itsplit 1 + acceleration/energy drift too large 7.49146255758274 + 15.4641363122809 split increased to 2 itime 585325 + itsplit 1 + acceleration/energy drift too large 7.79025317004341 + 11.6300333990511 split increased to 2 itime 585434 + itsplit 1 + acceleration/energy drift too large 6.86559977736178 + 19.5698570587612 split increased to 2 itime 585629 + itsplit 1 + acceleration/energy drift too large 6.36550204305350 + 16.2700352761409 split increased to 2 itime 587690 + itsplit 1 +Velocities reset to random values, time 117999.80 + acceleration/energy drift too large 8.89135460908539 + 36.2561371385500 split increased to 2 itime 590720 + itsplit 1 + acceleration/energy drift too large 5.25091769158385 + 16.2387946362681 split increased to 2 itime 591002 + itsplit 1 + acceleration/energy drift too large 5.88105405491799 + 11.6996835445240 split increased to 2 itime 593177 + itsplit 1 + acceleration/energy drift too large 4.73574424823329 + 15.3735837402518 split increased to 2 itime 593252 + itsplit 1 + acceleration/energy drift too large 4.21880362217025 + 12.5255294845599 split increased to 2 itime 594388 + itsplit 1 + acceleration/energy drift too large 5.56002113442552 + 16.7093882841972 split increased to 2 itime 597556 + itsplit 1 + acceleration/energy drift too large 10.2462413108095 + 47.9274431681622 split increased to 2 itime 599675 + itsplit 1 + acceleration/energy drift too large 1.38654148498814 + 10.6980090434780 split increased to 2 itime 599676 + itsplit 1 +Velocities reset to random values, time 119999.80 + REMD synchro at 600000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 198.054687500000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.00000 6 +ACC 2 260.00000 0.33333 6 +ACC 3 270.00000 0.16667 6 +ACC 4 280.00000 0.33333 6 +ACC 5 290.00000 0.33333 6 +ACC 6 300.00000 0.66667 6 +ACC 7 310.00000 0.83333 6 +ACC 8 320.00000 0.50000 6 +ACC 9 330.00000 0.33333 6 +ACC 10 340.00000 0.50000 6 +ACC 11 350.00000 0.83333 6 +ACC 12 360.00000 0.83333 6 +ACC 13 370.00000 0.83333 6 +ACC 14 380.00000 0.66667 6 +ACC 15 390.00000 1.00000 6 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 + acceleration/energy drift too large 3.96322220162837 + 10.2323964618884 split increased to 2 itime 600714 + itsplit 1 + acceleration/energy drift too large 4.41859043403412 + 15.1524076438958 split increased to 2 itime 601087 + itsplit 1 + acceleration/energy drift too large 2.89806266280132 + 10.7781697349246 split increased to 2 itime 601108 + itsplit 1 + acceleration/energy drift too large 6.56921209787100 + 13.7628889654595 split increased to 2 itime 602138 + itsplit 1 + acceleration/energy drift too large 5.49701274414760 + 10.4468185257906 split increased to 2 itime 602914 + itsplit 1 + acceleration/energy drift too large 3.39184834133846 + 26.4045482290246 split increased to 2 itime 603939 + itsplit 1 + acceleration/energy drift too large 2.42760197305469 + 11.4142674444805 split increased to 2 itime 606060 + itsplit 1 + acceleration/energy drift too large 5.93869135982654 + 18.5011608665208 split increased to 2 itime 606419 + itsplit 1 + acceleration/energy drift too large 5.53132423663828 + 11.7435856725889 split increased to 2 itime 606511 + itsplit 1 + acceleration/energy drift too large 4.95396979584485 + 13.9327819072926 split increased to 2 itime 607289 + itsplit 1 + acceleration/energy drift too large 12.5428176657499 + 72.8672961153249 split increased to 2 itime 607592 + itsplit 1 + acceleration/energy drift too large 3.35200624752281 + 14.8478224861671 split increased to 2 itime 608162 + itsplit 1 +Velocities reset to random values, time 121999.80 + acceleration/energy drift too large 7.48986769838658 + 16.4551025514807 split increased to 2 itime 610874 + itsplit 1 + acceleration/energy drift too large 6.88461640991794 + 23.6585285081094 split increased to 2 itime 611199 + itsplit 1 + acceleration/energy drift too large 5.27073601075471 + 12.2999483175582 split increased to 2 itime 611634 + itsplit 1 + acceleration/energy drift too large 2.58201837525089 + 12.0606766656704 split increased to 2 itime 613253 + itsplit 1 + acceleration/energy drift too large 6.16435660892859 + 22.9479568507728 split increased to 2 itime 615402 + itsplit 1 + acceleration/energy drift too large 5.12452693717014 + 10.9198568084051 split increased to 2 itime 619830 + itsplit 1 +Velocities reset to random values, time 123999.80 + acceleration/energy drift too large 4.17701526070117 + 14.2011009034526 split increased to 2 itime 621416 + itsplit 1 + acceleration/energy drift too large 4.10705327937447 + 11.6784185605288 split increased to 2 itime 624317 + itsplit 1 + acceleration/energy drift too large 5.53915592533735 + 10.2229035809854 split increased to 2 itime 627998 + itsplit 1 + acceleration/energy drift too large 5.27841308413134 + 15.3648190246371 split increased to 2 itime 628351 + itsplit 1 +Velocities reset to random values, time 125999.80 + acceleration/energy drift too large 7.04387057075298 + 31.4935616822220 split increased to 2 itime 630885 + itsplit 1 + acceleration/energy drift too large 6.68363755885274 + 21.5108832759806 split increased to 2 itime 632247 + itsplit 1 + acceleration/energy drift too large 3.05910585791017 + 19.6885630324212 split increased to 2 itime 632986 + itsplit 1 + acceleration/energy drift too large 5.12769352143174 + 14.6704192601212 split increased to 2 itime 633355 + itsplit 1 + acceleration/energy drift too large 6.38559801659031 + 18.4447165032649 split increased to 2 itime 634783 + itsplit 1 + acceleration/energy drift too large 4.37574351736098 + 12.0104674398144 split increased to 2 itime 635396 + itsplit 1 + acceleration/energy drift too large 2.11617752438243 + 17.3910185332113 split increased to 2 itime 637640 + itsplit 1 + acceleration/energy drift too large 5.40983127492560 + 15.6746853752284 split increased to 2 itime 638949 + itsplit 1 +Velocities reset to random values, time 127999.80 + acceleration/energy drift too large 5.49396245340874 + 14.3063641242528 split increased to 2 itime 640367 + itsplit 1 + acceleration/energy drift too large 5.66411582175966 + 14.6031377507839 split increased to 2 itime 640450 + itsplit 1 + acceleration/energy drift too large 5.08536826004552 + 17.2452475813872 split increased to 2 itime 641566 + itsplit 1 + acceleration/energy drift too large 7.20031333576747 + 34.1117511703152 split increased to 2 itime 641653 + itsplit 1 + acceleration/energy drift too large 5.74880549150841 + 13.0217279265530 split increased to 2 itime 643114 + itsplit 1 + acceleration/energy drift too large 3.91400544841935 + 11.3259441101517 split increased to 2 itime 643266 + itsplit 1 + acceleration/energy drift too large 3.81420734202607 + 12.3486147360315 split increased to 2 itime 644221 + itsplit 1 + acceleration/energy drift too large 2.40597025155458 + 11.5286680770710 split increased to 2 itime 644266 + itsplit 1 + acceleration/energy drift too large 2.07915660806829 + 10.3964138092613 split increased to 2 itime 644299 + itsplit 1 + acceleration/energy drift too large 8.07545626877385 + 23.3261073414046 split increased to 2 itime 644549 + itsplit 1 + acceleration/energy drift too large 3.96951190069606 + 11.1721589662295 split increased to 2 itime 644876 + itsplit 1 + acceleration/energy drift too large 2.27618065306530 + 13.5277417394543 split increased to 2 itime 647557 + itsplit 1 + acceleration/energy drift too large 2.03108006115075 + 11.0270520598066 split increased to 2 itime 648245 + itsplit 1 + acceleration/energy drift too large 2.51970474898790 + 11.3698345019869 split increased to 2 itime 648870 + itsplit 1 +Velocities reset to random values, time 129999.80 + acceleration/energy drift too large 7.93224033008258 + 17.7422576063067 split increased to 2 itime 650749 + itsplit 1 + acceleration/energy drift too large 12.6073309438544 + 69.1533553109166 split increased to 2 itime 653042 + itsplit 1 + acceleration/energy drift too large 4.82346225964454 + 14.4247637772301 split increased to 2 itime 653871 + itsplit 1 + acceleration/energy drift too large 1.79591733472523 + 12.3630274211351 split increased to 2 itime 655548 + itsplit 1 + acceleration/energy drift too large 7.27276382658144 + 12.2079923687059 split increased to 2 itime 656249 + itsplit 1 + acceleration/energy drift too large 5.08715213587214 + 10.1959923107608 split increased to 2 itime 657469 + itsplit 1 + acceleration/energy drift too large 6.48878716548795 + 27.1862431371945 split increased to 2 itime 658486 + itsplit 1 +Velocities reset to random values, time 131999.80 + acceleration/energy drift too large 4.15031137518696 + 13.0864969275069 split increased to 2 itime 661108 + itsplit 1 + acceleration/energy drift too large 5.16148166833159 + 29.5406575564247 split increased to 2 itime 664018 + itsplit 1 + acceleration/energy drift too large 5.44028123271007 + 24.7765700588194 split increased to 2 itime 664077 + itsplit 1 + acceleration/energy drift too large 5.57629614651598 + 30.1697881101307 split increased to 2 itime 664082 + itsplit 1 + acceleration/energy drift too large 4.93049471074031 + 11.0178070375240 split increased to 2 itime 666076 + itsplit 1 + acceleration/energy drift too large 4.17827038239580 + 21.9175403211334 split increased to 2 itime 668336 + itsplit 1 + acceleration/energy drift too large 5.24749251383454 + 23.0621876676699 split increased to 2 itime 668706 + itsplit 1 +Velocities reset to random values, time 133999.80 + acceleration/energy drift too large 1.99633844199228 + 11.7731203328951 split increased to 2 itime 673267 + itsplit 1 + acceleration/energy drift too large 6.47386027223006 + 29.5228951267211 split increased to 2 itime 674876 + itsplit 1 + acceleration/energy drift too large 5.02680929056851 + 19.6097944057903 split increased to 2 itime 675558 + itsplit 1 + acceleration/energy drift too large 2.71127779134750 + 19.5890821969147 split increased to 2 itime 675666 + itsplit 1 + acceleration/energy drift too large 5.18759708744289 + 29.7754032102188 split increased to 2 itime 679740 + itsplit 1 +Velocities reset to random values, time 135999.80 + acceleration/energy drift too large 7.18085605914221 + 24.0140549147132 split increased to 2 itime 685673 + itsplit 1 + acceleration/energy drift too large 4.48165228069812 + 13.2253146062332 split increased to 2 itime 685905 + itsplit 1 + acceleration/energy drift too large 4.26565775153321 + 11.6153940139052 split increased to 2 itime 686911 + itsplit 1 + acceleration/energy drift too large 4.16527148984205 + 14.4860480753405 split increased to 2 itime 688384 + itsplit 1 + acceleration/energy drift too large 1.86737594447589 + 12.1998275331344 split increased to 2 itime 689491 + itsplit 1 +Velocities reset to random values, time 137999.80 + acceleration/energy drift too large 2.31972435113388 + 11.3807543132671 split increased to 2 itime 690128 + itsplit 1 + acceleration/energy drift too large 4.33963678375370 + 12.5388320508221 split increased to 2 itime 690224 + itsplit 1 + acceleration/energy drift too large 3.29283370213296 + 10.5796872561529 split increased to 2 itime 690310 + itsplit 1 + acceleration/energy drift too large 1.83517226577567 + 12.9851417079435 split increased to 2 itime 692569 + itsplit 1 + acceleration/energy drift too large 7.76957335767838 + 18.3605994109289 split increased to 2 itime 693160 + itsplit 1 + acceleration/energy drift too large 10.9508002335935 + 54.9375894516725 split increased to 2 itime 695166 + itsplit 1 + acceleration/energy drift too large 5.06162243853592 + 13.8367969455546 split increased to 2 itime 695297 + itsplit 1 + acceleration/energy drift too large 7.52528335025527 + 31.5418160787363 split increased to 2 itime 697020 + itsplit 1 + acceleration/energy drift too large 6.58954812649605 + 21.7087305554357 split increased to 2 itime 697346 + itsplit 1 + acceleration/energy drift too large 6.78330687522669 + 17.6893757554306 split increased to 2 itime 697834 + itsplit 1 + acceleration/energy drift too large 2.20584170919939 + 12.1313297525475 split increased to 2 itime 698905 + itsplit 1 + acceleration/energy drift too large 7.19232714365963 + 17.7837094401803 split increased to 2 itime 699766 + itsplit 1 +Velocities reset to random values, time 139999.80 + REMD synchro at 700000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 231.023437500000 0.000000000000000E+000 + REMD writing rst time= 0.000000000000000E+000 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.14286 7 +ACC 2 260.00000 0.28571 7 +ACC 3 270.00000 0.28571 7 +ACC 4 280.00000 0.28571 7 +ACC 5 290.00000 0.42857 7 +ACC 6 300.00000 0.57143 7 +ACC 7 310.00000 0.85714 7 +ACC 8 320.00000 0.57143 7 +ACC 9 330.00000 0.28571 7 +ACC 10 340.00000 0.57143 7 +ACC 11 350.00000 0.85714 7 +ACC 12 360.00000 0.85714 7 +ACC 13 370.00000 0.85714 7 +ACC 14 380.00000 0.57143 7 +ACC 15 390.00000 1.00000 7 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + acceleration/energy drift too large 5.47448786399594 + 16.0814321263626 split increased to 2 itime 700099 + itsplit 1 + acceleration/energy drift too large 5.65506469320138 + 22.6457247798797 split increased to 2 itime 700670 + itsplit 1 + acceleration/energy drift too large 5.67727396548983 + 26.6945267723305 split increased to 2 itime 701310 + itsplit 1 + acceleration/energy drift too large 6.39425924843960 + 17.0048855494824 split increased to 2 itime 701494 + itsplit 1 + acceleration/energy drift too large 2.00170443599690 + 10.2940992813783 split increased to 2 itime 701833 + itsplit 1 + acceleration/energy drift too large 4.48538821204426 + 15.6564039237042 split increased to 2 itime 701874 + itsplit 1 + acceleration/energy drift too large 5.71976367706072 + 11.5217064248616 split increased to 2 itime 701891 + itsplit 1 + acceleration/energy drift too large 2.78598654757093 + 11.2649120260678 split increased to 2 itime 701903 + itsplit 1 + acceleration/energy drift too large 3.59140017063497 + 12.3901273992049 split increased to 2 itime 701907 + itsplit 1 + acceleration/energy drift too large 4.95323439029755 + 15.1430577203668 split increased to 2 itime 701908 + itsplit 1 + acceleration/energy drift too large 3.58515665153786 + 10.1888040988160 split increased to 2 itime 701912 + itsplit 1 + acceleration/energy drift too large 2.84281113928769 + 11.2634365372436 split increased to 2 itime 701953 + itsplit 1 + acceleration/energy drift too large 2.31171531562627 + 12.5837494980493 split increased to 2 itime 702204 + itsplit 1 + acceleration/energy drift too large 8.74589727583190 + 35.0281681555361 split increased to 2 itime 702515 + itsplit 1 + acceleration/energy drift too large 7.74613030482960 + 34.9937258242727 split increased to 2 itime 703153 + itsplit 1 + acceleration/energy drift too large 11.7485399711371 + 60.5307941687862 split increased to 2 itime 703940 + itsplit 1 + acceleration/energy drift too large 3.98464751525648 + 28.5361772254945 split increased to 2 itime 705097 + itsplit 1 + acceleration/energy drift too large 4.48467844593258 + 16.8692014580580 split increased to 2 itime 705263 + itsplit 1 +Velocities reset to random values, time 141999.80 + acceleration/energy drift too large 7.92213705851886 + 15.9412966769959 split increased to 2 itime 711397 + itsplit 1 + acceleration/energy drift too large 5.79376934349663 + 15.1847191480141 split increased to 2 itime 712445 + itsplit 1 + acceleration/energy drift too large 4.66473280099138 + 27.6294525234945 split increased to 2 itime 713126 + itsplit 1 + acceleration/energy drift too large 6.57007773765539 + 21.0901029738126 split increased to 2 itime 716043 + itsplit 1 + acceleration/energy drift too large 5.66210950052828 + 12.0089922988501 split increased to 2 itime 717938 + itsplit 1 +Velocities reset to random values, time 143999.80 + acceleration/energy drift too large 5.25067115972399 + 18.6527778223385 split increased to 2 itime 721848 + itsplit 1 + acceleration/energy drift too large 4.41990956217366 + 16.7297609500654 split increased to 2 itime 722427 + itsplit 1 + acceleration/energy drift too large 5.33583589091001 + 19.1431228945107 split increased to 2 itime 723321 + itsplit 1 + acceleration/energy drift too large 5.74695405187337 + 12.3388322551327 split increased to 2 itime 724051 + itsplit 1 + acceleration/energy drift too large 5.83173756549574 + 19.4848795469663 split increased to 2 itime 724373 + itsplit 1 + acceleration/energy drift too large 5.91968311084838 + 11.0704786580737 split increased to 2 itime 724376 + itsplit 1 + acceleration/energy drift too large 1.48449627747492 + 16.9368651728721 split increased to 2 itime 724377 + itsplit 1 + acceleration/energy drift too large 4.79249016755956 + 16.2095868839404 split increased to 2 itime 725672 + itsplit 1 + acceleration/energy drift too large 4.35679320953408 + 10.3216027027103 split increased to 2 itime 725831 + itsplit 1 + acceleration/energy drift too large 2.98969126555545 + 21.4560765338258 split increased to 2 itime 727866 + itsplit 1 + acceleration/energy drift too large 4.55490198716749 + 13.7727785544750 split increased to 2 itime 728488 + itsplit 1 + acceleration/energy drift too large 2.07964060785296 + 11.6563807461553 split increased to 2 itime 728641 + itsplit 1 + acceleration/energy drift too large 2.68861977000979 + 19.7001706882952 split increased to 2 itime 728758 + itsplit 1 + acceleration/energy drift too large 3.92465638370386 + 18.0298006180256 split increased to 2 itime 729671 + itsplit 1 +Velocities reset to random values, time 145999.80 + acceleration/energy drift too large 4.44089774845805 + 11.8617062557767 split increased to 2 itime 730968 + itsplit 1 + acceleration/energy drift too large 8.66557607782664 + 37.0646597396451 split increased to 2 itime 733370 + itsplit 1 + acceleration/energy drift too large 5.28545249639639 + 11.5306628560378 split increased to 2 itime 734034 + itsplit 1 + acceleration/energy drift too large 7.26769317960345 + 21.0562839731303 split increased to 2 itime 735911 + itsplit 1 + acceleration/energy drift too large 6.14055426519057 + 12.9359189894445 split increased to 2 itime 736869 + itsplit 1 + acceleration/energy drift too large 4.94347675791034 + 15.3914904179479 split increased to 2 itime 738618 + itsplit 1 + acceleration/energy drift too large 6.23916405173494 + 22.1342854402178 split increased to 2 itime 739573 + itsplit 1 +Velocities reset to random values, time 147999.80 + acceleration/energy drift too large 9.81124800674843 + 41.7171228614187 split increased to 2 itime 743123 + itsplit 1 + acceleration/energy drift too large 3.90965427933629 + 11.5852452261806 split increased to 2 itime 744046 + itsplit 1 + acceleration/energy drift too large 2.15287481031975 + 11.0455437361992 split increased to 2 itime 744502 + itsplit 1 + acceleration/energy drift too large 11.7198538232527 + 62.3005470307827 split increased to 2 itime 745076 + itsplit 1 + acceleration/energy drift too large 4.04451893721570 + 14.8840790838459 split increased to 2 itime 747223 + itsplit 1 + acceleration/energy drift too large 6.69328934748948 + 18.0681338052005 split increased to 2 itime 748936 + itsplit 1 +Velocities reset to random values, time 149999.80 + acceleration/energy drift too large 5.72665226388256 + 23.0820391760559 split increased to 2 itime 750093 + itsplit 1 + acceleration/energy drift too large 8.66294714065578 + 34.0576880632827 split increased to 2 itime 750358 + itsplit 1 + acceleration/energy drift too large 1.98259072980531 + 10.1419936294685 split increased to 2 itime 752483 + itsplit 1 + acceleration/energy drift too large 5.46308357335595 + 13.7019720709387 split increased to 2 itime 752960 + itsplit 1 + acceleration/energy drift too large 6.41320481010107 + 25.2534833150609 split increased to 2 itime 758823 + itsplit 1 + acceleration/energy drift too large 7.79557515238690 + 17.5904411315425 split increased to 2 itime 758863 + itsplit 1 + acceleration/energy drift too large 5.84769131371794 + 10.8634552419694 split increased to 2 itime 758952 + itsplit 1 + acceleration/energy drift too large 3.94472425635920 + 10.4011755976626 split increased to 2 itime 759251 + itsplit 1 +Velocities reset to random values, time 151999.80 + acceleration/energy drift too large 4.26161543296282 + 10.3240775023182 split increased to 2 itime 764223 + itsplit 1 + acceleration/energy drift too large 5.42060149807675 + 30.3274473655174 split increased to 2 itime 764862 + itsplit 1 + acceleration/energy drift too large 3.90666790878864 + 10.6838065309903 split increased to 2 itime 764910 + itsplit 1 + acceleration/energy drift too large 5.72714213429064 + 26.7704383914941 split increased to 2 itime 765419 + itsplit 1 + acceleration/energy drift too large 4.26545540107464 + 13.2486676087628 split increased to 2 itime 768439 + itsplit 1 + acceleration/energy drift too large 5.36282557354466 + 15.5673086771597 split increased to 2 itime 768964 + itsplit 1 + acceleration/energy drift too large 6.17663238723834 + 30.6427002908346 split increased to 2 itime 769271 + itsplit 1 + acceleration/energy drift too large 9.71230506903307 + 41.4505087031495 split increased to 2 itime 769398 + itsplit 1 + acceleration/energy drift too large 8.83971871468189 + 25.9729073655119 split increased to 2 itime 769416 + itsplit 1 + acceleration/energy drift too large 4.67587027693984 + 13.1815496581720 split increased to 2 itime 769804 + itsplit 1 +Velocities reset to random values, time 153999.80 + acceleration/energy drift too large 2.93869723237927 + 20.3869529098574 split increased to 2 itime 770649 + itsplit 1 + acceleration/energy drift too large 3.45100585290910 + 14.6994978178362 split increased to 2 itime 771159 + itsplit 1 + acceleration/energy drift too large 5.41305444534499 + 11.9463377590223 split increased to 2 itime 773194 + itsplit 1 + acceleration/energy drift too large 2.21566093752249 + 10.3322205482370 split increased to 2 itime 773337 + itsplit 1 + acceleration/energy drift too large 8.44252853303192 + 21.7141046765125 split increased to 2 itime 773991 + itsplit 1 + acceleration/energy drift too large 4.71336369540746 + 12.4341213248099 split increased to 2 itime 774637 + itsplit 1 + acceleration/energy drift too large 6.18727814603421 + 16.7645617593299 split increased to 2 itime 776330 + itsplit 1 + acceleration/energy drift too large 2.27904636501192 + 10.6961990358938 split increased to 4 itime 776330 + itsplit 1 + acceleration/energy drift too large 2.50456007561099 + 11.1806767994931 split increased to 2 itime 777553 + itsplit 1 + acceleration/energy drift too large 4.70360253245457 + 14.2608028773883 split increased to 2 itime 777986 + itsplit 1 + acceleration/energy drift too large 6.01283452132286 + 14.9454379960258 split increased to 2 itime 779791 + itsplit 1 +Velocities reset to random values, time 155999.80 + acceleration/energy drift too large 2.10273356257461 + 10.2081232355262 split increased to 2 itime 780287 + itsplit 1 + acceleration/energy drift too large 2.56658434251135 + 17.0189388217763 split increased to 2 itime 780460 + itsplit 1 + acceleration/energy drift too large 2.98878201285777 + 18.2246038541938 split increased to 2 itime 782272 + itsplit 1 + acceleration/energy drift too large 7.58951264571760 + 11.2409749120134 split increased to 2 itime 784213 + itsplit 1 + acceleration/energy drift too large 9.14640845397853 + 37.7725798472462 split increased to 2 itime 786039 + itsplit 1 +Velocities reset to random values, time 157999.80 + acceleration/energy drift too large 5.39539268687014 + 10.2989045686283 split increased to 2 itime 791426 + itsplit 1 + acceleration/energy drift too large 4.49565803929829 + 10.5511352643648 split increased to 2 itime 792506 + itsplit 1 + acceleration/energy drift too large 2.81434272847603 + 15.3854891989203 split increased to 2 itime 792604 + itsplit 1 + acceleration/energy drift too large 2.94216014277568 + 18.3404320468981 split increased to 2 itime 798412 + itsplit 1 + acceleration/energy drift too large 5.64795855293663 + 25.1962527061295 split increased to 2 itime 799527 + itsplit 1 +Velocities reset to random values, time 159999.80 + REMD synchro at 800000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 265.816406250000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + NREP 16 +ACC 1 250.00000 0.25000 8 +ACC 2 260.00000 0.25000 8 +ACC 3 270.00000 0.25000 8 +ACC 4 280.00000 0.37500 8 +ACC 5 290.00000 0.37500 8 +ACC 6 300.00000 0.62500 8 +ACC 7 310.00000 0.75000 8 +ACC 8 320.00000 0.50000 8 +ACC 9 330.00000 0.37500 8 +ACC 10 340.00000 0.62500 8 +ACC 11 350.00000 0.75000 8 +ACC 12 360.00000 0.75000 8 +ACC 13 370.00000 0.87500 8 +ACC 14 380.00000 0.62500 8 +ACC 15 390.00000 1.00000 8 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + acceleration/energy drift too large 5.69184022659095 + 18.1280788398406 split increased to 2 itime 801759 + itsplit 1 + acceleration/energy drift too large 2.47663437551951 + 15.9730202066525 split increased to 2 itime 802462 + itsplit 1 + acceleration/energy drift too large 4.64495268520800 + 17.4308872191671 split increased to 2 itime 803735 + itsplit 1 + acceleration/energy drift too large 3.31684780375985 + 18.6879210932804 split increased to 2 itime 804402 + itsplit 1 + acceleration/energy drift too large 5.36922286923187 + 21.9532937348521 split increased to 2 itime 804660 + itsplit 1 + acceleration/energy drift too large 6.37825114896446 + 14.4491818413710 split increased to 2 itime 806590 + itsplit 1 + acceleration/energy drift too large 4.98119093288604 + 11.4007966765606 split increased to 2 itime 808191 + itsplit 1 + acceleration/energy drift too large 9.18021482829698 + 42.0871825364108 split increased to 2 itime 808829 + itsplit 1 + acceleration/energy drift too large 5.74378967193748 + 11.8684945271402 split increased to 2 itime 809174 + itsplit 1 + acceleration/energy drift too large 7.00466679942705 + 19.5318128570421 split increased to 2 itime 809470 + itsplit 1 +Velocities reset to random values, time 161999.80 + acceleration/energy drift too large 2.77593587926664 + 13.3494036855375 split increased to 2 itime 813319 + itsplit 1 + acceleration/energy drift too large 3.11328474800247 + 21.7262258784563 split increased to 2 itime 813356 + itsplit 1 + acceleration/energy drift too large 2.57694577633394 + 11.4204989083551 split increased to 2 itime 813360 + itsplit 1 + acceleration/energy drift too large 12.1364311482590 + 51.2784880555406 split increased to 2 itime 813605 + itsplit 1 + acceleration/energy drift too large 7.12272239687025 + 12.9161851105933 split increased to 2 itime 814118 + itsplit 1 + acceleration/energy drift too large 3.60834820891743 + 10.7802410161634 split increased to 2 itime 815123 + itsplit 1 + acceleration/energy drift too large 7.02335379907620 + 17.4651182685528 split increased to 2 itime 816286 + itsplit 1 + acceleration/energy drift too large 6.12054129750139 + 16.0343062222713 split increased to 2 itime 817933 + itsplit 1 + acceleration/energy drift too large 7.17836800952848 + 19.1722670107335 split increased to 2 itime 818820 + itsplit 1 + acceleration/energy drift too large 3.14246641736954 + 21.8242019947103 split increased to 2 itime 819874 + itsplit 1 +Velocities reset to random values, time 163999.80 + acceleration/energy drift too large 2.16346670520375 + 11.8892441673650 split increased to 2 itime 820585 + itsplit 1 + acceleration/energy drift too large 3.73661148415550 + 12.1494505880900 split increased to 2 itime 822409 + itsplit 1 + acceleration/energy drift too large 5.44775386212662 + 12.2232342894893 split increased to 2 itime 829578 + itsplit 1 +Velocities reset to random values, time 165999.80 + acceleration/energy drift too large 5.67367285137345 + 20.5568770474535 split increased to 2 itime 830374 + itsplit 1 + acceleration/energy drift too large 4.51949677762530 + 21.1283251782690 split increased to 2 itime 831529 + itsplit 1 + acceleration/energy drift too large 11.1377430754238 + 56.6130897268729 split increased to 2 itime 832140 + itsplit 1 + acceleration/energy drift too large 6.13628494692663 + 19.8917363160433 split increased to 2 itime 833270 + itsplit 1 + acceleration/energy drift too large 2.70129240808395 + 18.1934208995214 split increased to 2 itime 834029 + itsplit 1 + acceleration/energy drift too large 20.4983321101833 + 141.933726209782 split increased to 2 itime 834354 + itsplit 1 + acceleration/energy drift too large 2.92534341216855 + 12.4061421769750 split increased to 4 itime 834354 + itsplit 2 + acceleration/energy drift too large 3.42933184399123 + 10.5778107537472 split increased to 2 itime 834676 + itsplit 1 + acceleration/energy drift too large 11.5382490567512 + 67.2381839984131 split increased to 2 itime 834867 + itsplit 1 + acceleration/energy drift too large 2.13017916159000 + 10.0590881328853 split increased to 4 itime 834867 + itsplit 1 + acceleration/energy drift too large 6.77442035953581 + 22.2520985807958 split increased to 2 itime 835023 + itsplit 1 + acceleration/energy drift too large 6.10472729129359 + 18.9579373048869 split increased to 2 itime 835304 + itsplit 1 + acceleration/energy drift too large 3.59944010611146 + 12.5511990191480 split increased to 2 itime 835535 + itsplit 1 + acceleration/energy drift too large 3.71671638087789 + 15.1193490932687 split increased to 2 itime 836190 + itsplit 1 + acceleration/energy drift too large 6.55799735346748 + 14.4341344240815 split increased to 2 itime 836703 + itsplit 1 + acceleration/energy drift too large 7.37759763767898 + 15.1466310800042 split increased to 2 itime 836955 + itsplit 1 + acceleration/energy drift too large 10.2845652929581 + 59.7222684264935 split increased to 2 itime 838442 + itsplit 1 + acceleration/energy drift too large 7.62617652490755 + 21.2560683382069 split increased to 2 itime 838574 + itsplit 1 + acceleration/energy drift too large 4.10001251782929 + 12.8615377889816 split increased to 2 itime 839088 + itsplit 1 +Velocities reset to random values, time 167999.80 + acceleration/energy drift too large 4.24112442100231 + 12.6374553292456 split increased to 2 itime 844561 + itsplit 1 + acceleration/energy drift too large 3.93799286257976 + 19.8886721813916 split increased to 2 itime 845685 + itsplit 1 + acceleration/energy drift too large 2.31945667505882 + 15.5587000295129 split increased to 2 itime 847050 + itsplit 1 + acceleration/energy drift too large 4.88169163942168 + 11.5358880255945 split increased to 2 itime 847216 + itsplit 1 + acceleration/energy drift too large 3.52358276704927 + 16.9686750137679 split increased to 2 itime 847217 + itsplit 1 + acceleration/energy drift too large 1.42764555010007 + 10.9926494209312 split increased to 2 itime 847223 + itsplit 1 + acceleration/energy drift too large 3.51109305242172 + 11.8099663899081 split increased to 2 itime 847461 + itsplit 1 + acceleration/energy drift too large 5.77892541914608 + 12.7975231500319 split increased to 2 itime 848154 + itsplit 1 + acceleration/energy drift too large 3.09843795429636 + 13.7478467475547 split increased to 2 itime 848165 + itsplit 1 + acceleration/energy drift too large 4.43237670476176 + 19.9750104407127 split increased to 2 itime 848230 + itsplit 1 + acceleration/energy drift too large 13.7148042146841 + 70.7941393867578 split increased to 2 itime 848491 + itsplit 1 +Velocities reset to random values, time 169999.80 + acceleration/energy drift too large 7.61676421297572 + 21.4259325254340 split increased to 2 itime 850260 + itsplit 1 + acceleration/energy drift too large 1.25346456330917 + 10.3457858717038 split increased to 2 itime 850261 + itsplit 1 + acceleration/energy drift too large 1.74665638515017 + 10.0482023647463 split increased to 2 itime 850470 + itsplit 1 + acceleration/energy drift too large 1.70728092273426 + 10.9568563307795 split increased to 2 itime 851185 + itsplit 1 + acceleration/energy drift too large 23.1852183384183 + 176.963727538405 split increased to 2 itime 851300 + itsplit 1 + acceleration/energy drift too large 5.83472572879691 + 44.9471860778641 split increased to 4 itime 851300 + itsplit 2 + acceleration/energy drift too large 2.22588804191595 + 10.0742773097540 split increased to 2 itime 852465 + itsplit 1 + acceleration/energy drift too large 4.13914778293874 + 11.3651680708259 split increased to 2 itime 853616 + itsplit 1 + acceleration/energy drift too large 2.70993643702732 + 10.0081245656962 split increased to 2 itime 853623 + itsplit 1 + acceleration/energy drift too large 2.40723452119426 + 10.7955911606517 split increased to 2 itime 853648 + itsplit 1 + acceleration/energy drift too large 3.58259873352019 + 10.2638629899012 split increased to 2 itime 853652 + itsplit 1 + acceleration/energy drift too large 1.73599459549526 + 11.0573504480056 split increased to 2 itime 853656 + itsplit 1 + acceleration/energy drift too large 3.45764380535926 + 16.8964129071071 split increased to 2 itime 853657 + itsplit 1 + acceleration/energy drift too large 6.87824727924225 + 25.8022775788538 split increased to 2 itime 853739 + itsplit 1 + acceleration/energy drift too large 6.43033353188756 + 14.5649848290852 split increased to 2 itime 853947 + itsplit 1 + acceleration/energy drift too large 4.53570505648495 + 11.3665608311547 split increased to 2 itime 854696 + itsplit 1 + acceleration/energy drift too large 7.30444034511156 + 13.4876067717069 split increased to 2 itime 854844 + itsplit 1 + acceleration/energy drift too large 2.05742891643888 + 15.3086194851741 split increased to 2 itime 854845 + itsplit 1 + acceleration/energy drift too large 5.77077988432234 + 10.8974940192393 split increased to 2 itime 856594 + itsplit 1 + acceleration/energy drift too large 7.44919000350047 + 23.7195158818458 split increased to 2 itime 857366 + itsplit 1 + acceleration/energy drift too large 9.63640978450148 + 34.5381116486810 split increased to 2 itime 857682 + itsplit 1 + acceleration/energy drift too large 8.34775496729379 + 27.6122498528047 split increased to 2 itime 857751 + itsplit 1 + acceleration/energy drift too large 5.00186915474457 + 13.0090747190353 split increased to 2 itime 859281 + itsplit 1 + acceleration/energy drift too large 14.8450733701072 + 75.6464389573518 split increased to 2 itime 859625 + itsplit 1 + acceleration/energy drift too large 3.09785458102877 + 13.0526652410475 split increased to 4 itime 859625 + itsplit 2 +Velocities reset to random values, time 171999.80 + acceleration/energy drift too large 7.41609016096907 + 16.1050878059863 split increased to 2 itime 860022 + itsplit 1 + acceleration/energy drift too large 2.07651375960769 + 10.5726606871485 split increased to 2 itime 860332 + itsplit 1 + acceleration/energy drift too large 5.66007319700235 + 10.4105021818082 split increased to 2 itime 860651 + itsplit 1 + acceleration/energy drift too large 1.46846363652615 + 10.9867888832103 split increased to 2 itime 863133 + itsplit 1 + acceleration/energy drift too large 7.76385210438962 + 14.3630035042602 split increased to 2 itime 863363 + itsplit 1 + acceleration/energy drift too large 3.39053408494881 + 14.3143686945423 split increased to 2 itime 863372 + itsplit 1 + acceleration/energy drift too large 2.17731615305919 + 10.3774169559808 split increased to 2 itime 864248 + itsplit 1 + acceleration/energy drift too large 7.25677976608566 + 13.7519799734021 split increased to 2 itime 865143 + itsplit 1 + acceleration/energy drift too large 4.24892525517722 + 10.0950234098636 split increased to 2 itime 865614 + itsplit 1 + acceleration/energy drift too large 6.97936068887209 + 16.1383161993253 split increased to 2 itime 866791 + itsplit 1 + acceleration/energy drift too large 3.41863373899590 + 19.5395588049961 split increased to 2 itime 867806 + itsplit 1 + acceleration/energy drift too large 5.23617498550461 + 15.1326931206492 split increased to 2 itime 869259 + itsplit 1 +Velocities reset to random values, time 173999.80 + acceleration/energy drift too large 1.64817884713869 + 10.6718762542544 split increased to 2 itime 871728 + itsplit 1 + acceleration/energy drift too large 2.64991039509377 + 17.2711364361803 split increased to 2 itime 872793 + itsplit 1 + acceleration/energy drift too large 1.60885451060608 + 10.5819203194047 split increased to 2 itime 873183 + itsplit 1 + acceleration/energy drift too large 7.13786809547889 + 20.5851851889687 split increased to 2 itime 874636 + itsplit 1 + acceleration/energy drift too large 8.74590638146913 + 45.8501577713050 split increased to 2 itime 874890 + itsplit 1 + acceleration/energy drift too large 5.72391699352570 + 13.1322679531432 split increased to 2 itime 875229 + itsplit 1 + acceleration/energy drift too large 5.23245853845938 + 11.8474157976269 split increased to 2 itime 875550 + itsplit 1 + acceleration/energy drift too large 3.90872771482160 + 14.6336002512943 split increased to 2 itime 875955 + itsplit 1 + acceleration/energy drift too large 10.5948759859610 + 72.7415040140564 split increased to 2 itime 876367 + itsplit 1 + acceleration/energy drift too large 2.50743896692760 + 17.5511352358369 split increased to 4 itime 876367 + itsplit 2 + acceleration/energy drift too large 5.45310574325695 + 16.3733096766231 split increased to 2 itime 877410 + itsplit 1 + acceleration/energy drift too large 4.37473321542774 + 13.8348820175006 split increased to 2 itime 877651 + itsplit 1 + acceleration/energy drift too large 10.7244023380286 + 50.9336788235978 split increased to 2 itime 878249 + itsplit 1 + acceleration/energy drift too large 5.18028800254101 + 12.8146896720739 split increased to 2 itime 878316 + itsplit 1 + acceleration/energy drift too large 7.28666163229163 + 36.9673364947130 split increased to 2 itime 878936 + itsplit 1 + acceleration/energy drift too large 7.15155495113731 + 22.2206746839901 split increased to 2 itime 879719 + itsplit 1 +Velocities reset to random values, time 175999.80 + acceleration/energy drift too large 3.04155929576440 + 15.4115702151892 split increased to 2 itime 880278 + itsplit 1 + acceleration/energy drift too large 3.16678999519365 + 11.5718368283976 split increased to 2 itime 881270 + itsplit 1 + acceleration/energy drift too large 10.4156698878578 + 36.7099774172981 split increased to 2 itime 882035 + itsplit 1 + acceleration/energy drift too large 5.65693232174793 + 16.0428206416266 split increased to 2 itime 882036 + itsplit 1 + acceleration/energy drift too large 6.83831314791312 + 17.8957234064306 split increased to 2 itime 882067 + itsplit 1 + acceleration/energy drift too large 8.59895810607212 + 32.0850562122842 split increased to 2 itime 882420 + itsplit 1 + acceleration/energy drift too large 4.99202882972358 + 16.0263553552008 split increased to 2 itime 882855 + itsplit 1 + acceleration/energy drift too large 5.88678025580808 + 15.3089865371650 split increased to 2 itime 883118 + itsplit 1 + acceleration/energy drift too large 1.47859703867085 + 10.0326091492983 split increased to 2 itime 883139 + itsplit 1 + acceleration/energy drift too large 4.52501924176382 + 10.7129878632890 split increased to 2 itime 883322 + itsplit 1 + acceleration/energy drift too large 5.48010430901215 + 33.6195967244205 split increased to 2 itime 884599 + itsplit 1 + acceleration/energy drift too large 6.99470321115315 + 16.6770373791266 split increased to 2 itime 884832 + itsplit 1 + acceleration/energy drift too large 4.68005540740358 + 24.8459125306157 split increased to 2 itime 885142 + itsplit 1 + acceleration/energy drift too large 7.25869158305505 + 29.0120929239644 split increased to 2 itime 885207 + itsplit 1 + acceleration/energy drift too large 1.51422973819358 + 10.2532439784850 split increased to 2 itime 885950 + itsplit 1 + acceleration/energy drift too large 6.12418522022765 + 12.9651893813281 split increased to 2 itime 886965 + itsplit 1 + acceleration/energy drift too large 9.04493472932401 + 67.2062976139063 split increased to 2 itime 888944 + itsplit 1 +Velocities reset to random values, time 177999.80 + acceleration/energy drift too large 5.44279128763719 + 16.1977237804722 split increased to 2 itime 890914 + itsplit 1 + acceleration/energy drift too large 2.98599176791019 + 11.3821778983402 split increased to 2 itime 891213 + itsplit 1 + acceleration/energy drift too large 3.81286671581420 + 11.3874238264290 split increased to 2 itime 891375 + itsplit 1 + acceleration/energy drift too large 2.28323005572603 + 10.4329197728991 split increased to 2 itime 891376 + itsplit 1 + acceleration/energy drift too large 1.46143319934128 + 10.0810753331585 split increased to 2 itime 891412 + itsplit 1 + acceleration/energy drift too large 5.90860871096849 + 10.7028202187818 split increased to 2 itime 892340 + itsplit 1 + acceleration/energy drift too large 6.23725888954031 + 10.9737767380300 split increased to 2 itime 892750 + itsplit 1 + acceleration/energy drift too large 6.04263429752423 + 11.4192604564588 split increased to 2 itime 893516 + itsplit 1 + acceleration/energy drift too large 1.36363151639066 + 14.9549676243359 split increased to 2 itime 893517 + itsplit 1 + acceleration/energy drift too large 5.80354298981718 + 23.3144240077405 split increased to 2 itime 893891 + itsplit 1 + acceleration/energy drift too large 5.53705885327489 + 13.1404589373159 split increased to 2 itime 894303 + itsplit 1 + acceleration/energy drift too large 5.57505344970647 + 35.0291608743835 split increased to 2 itime 894439 + itsplit 1 + acceleration/energy drift too large 4.73560323769449 + 10.2343307646691 split increased to 2 itime 894518 + itsplit 1 + acceleration/energy drift too large 2.34188372422203 + 10.1090542080905 split increased to 2 itime 894521 + itsplit 1 + acceleration/energy drift too large 2.33312511256594 + 14.3259697837337 split increased to 2 itime 895362 + itsplit 1 + acceleration/energy drift too large 4.20299671115865 + 12.4012410490702 split increased to 2 itime 896398 + itsplit 1 + acceleration/energy drift too large 8.18465640607453 + 21.9271982563789 split increased to 2 itime 897851 + itsplit 1 + acceleration/energy drift too large 3.32741619794941 + 10.7680615037247 split increased to 2 itime 897927 + itsplit 1 + acceleration/energy drift too large 3.40967899146859 + 13.8536590808121 split increased to 2 itime 897942 + itsplit 1 + acceleration/energy drift too large 5.03182055004415 + 18.5305579767087 split increased to 2 itime 897952 + itsplit 1 + acceleration/energy drift too large 1.12732609478702 + 10.7766841754608 split increased to 2 itime 897953 + itsplit 1 + acceleration/energy drift too large 7.84260083417092 + 20.1209981965304 split increased to 2 itime 898205 + itsplit 1 + acceleration/energy drift too large 6.21848528036386 + 12.2787210214647 split increased to 2 itime 898539 + itsplit 1 + acceleration/energy drift too large 2.98359369610689 + 18.5638003096556 split increased to 2 itime 898540 + itsplit 1 + acceleration/energy drift too large 3.43442930017535 + 18.8735192206141 split increased to 2 itime 898880 + itsplit 1 + acceleration/energy drift too large 5.74268209119594 + 11.9353856039829 split increased to 2 itime 899039 + itsplit 1 + acceleration/energy drift too large 3.90910844791614 + 11.3188741676049 split increased to 2 itime 899048 + itsplit 1 + acceleration/energy drift too large 5.31330945388802 + 11.5642423734856 split increased to 2 itime 899110 + itsplit 1 + acceleration/energy drift too large 3.24956281672921 + 10.5742889055526 split increased to 2 itime 899205 + itsplit 1 +Velocities reset to random values, time 179999.80 + REMD synchro at 900000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 299.007812500000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + NREP 16 +ACC 1 250.00000 0.22222 9 +ACC 2 260.00000 0.33333 9 +ACC 3 270.00000 0.22222 9 +ACC 4 280.00000 0.33333 9 +ACC 5 290.00000 0.44444 9 +ACC 6 300.00000 0.66667 9 +ACC 7 310.00000 0.77778 9 +ACC 8 320.00000 0.44444 9 +ACC 9 330.00000 0.44444 9 +ACC 10 340.00000 0.66667 9 +ACC 11 350.00000 0.66667 9 +ACC 12 360.00000 0.77778 9 +ACC 13 370.00000 0.88889 9 +ACC 14 380.00000 0.55556 9 +ACC 15 390.00000 1.00000 9 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 + acceleration/energy drift too large 4.82368802921549 + 13.6421628756562 split increased to 2 itime 900765 + itsplit 1 + acceleration/energy drift too large 5.98052998246538 + 23.1274777474374 split increased to 2 itime 900873 + itsplit 1 + acceleration/energy drift too large 6.80893839204201 + 16.8767214582349 split increased to 2 itime 901034 + itsplit 1 + acceleration/energy drift too large 10.6144134483369 + 66.0966577666819 split increased to 2 itime 902080 + itsplit 1 + acceleration/energy drift too large 5.44445353846461 + 19.1256863761353 split increased to 2 itime 902374 + itsplit 1 + acceleration/energy drift too large 9.18859165711041 + 23.8166355527368 split increased to 2 itime 903471 + itsplit 1 + acceleration/energy drift too large 5.85708958701127 + 15.1951721161878 split increased to 2 itime 903536 + itsplit 1 + acceleration/energy drift too large 2.99308965698921 + 11.2332940109566 split increased to 2 itime 905714 + itsplit 1 + acceleration/energy drift too large 4.22094657305750 + 14.5803227366630 split increased to 2 itime 907752 + itsplit 1 + acceleration/energy drift too large 12.1125803036138 + 65.7642358608055 split increased to 2 itime 907774 + itsplit 1 +Velocities reset to random values, time 181999.80 + acceleration/energy drift too large 5.67335372256489 + 10.7714139643284 split increased to 2 itime 910871 + itsplit 1 + acceleration/energy drift too large 2.72854967366822 + 10.2607538913406 split increased to 2 itime 911036 + itsplit 1 + acceleration/energy drift too large 5.36953982367223 + 19.4697687649785 split increased to 2 itime 911565 + itsplit 1 + acceleration/energy drift too large 2.30019881623473 + 10.8441282903030 split increased to 2 itime 911722 + itsplit 1 + acceleration/energy drift too large 1.72576940666181 + 10.4306281248040 split increased to 2 itime 911854 + itsplit 1 + acceleration/energy drift too large 5.97119343970760 + 13.6745495033832 split increased to 2 itime 913960 + itsplit 1 + acceleration/energy drift too large 3.23890084580720 + 11.1383210881814 split increased to 2 itime 914084 + itsplit 1 + acceleration/energy drift too large 2.07903286224359 + 10.7640139455406 split increased to 2 itime 914088 + itsplit 1 + acceleration/energy drift too large 2.48672531371296 + 10.0195037052556 split increased to 2 itime 914134 + itsplit 1 + acceleration/energy drift too large 1.94400968237028 + 10.3761621998616 split increased to 2 itime 914150 + itsplit 1 + acceleration/energy drift too large 2.43758128430592 + 11.7363531989760 split increased to 2 itime 918845 + itsplit 1 + acceleration/energy drift too large 6.26722537433831 + 14.0925551871593 split increased to 2 itime 919566 + itsplit 1 +Velocities reset to random values, time 183999.80 + acceleration/energy drift too large 6.37109564253421 + 17.9572166793548 split increased to 2 itime 921389 + itsplit 1 + acceleration/energy drift too large 12.4659339423661 + 65.8059027794830 split increased to 2 itime 922339 + itsplit 1 + acceleration/energy drift too large 10.0182211429363 + 40.8104012668853 split increased to 2 itime 925388 + itsplit 1 + acceleration/energy drift too large 2.63723618003640 + 10.4583400064920 split increased to 2 itime 925389 + itsplit 1 + acceleration/energy drift too large 8.33987894753547 + 46.7863826128733 split increased to 2 itime 928034 + itsplit 1 + acceleration/energy drift too large 21.0372398424032 + 134.920848471675 split increased to 2 itime 928592 + itsplit 1 + acceleration/energy drift too large 5.80514845769977 + 13.5020855326688 split increased to 2 itime 929906 + itsplit 1 +Velocities reset to random values, time 185999.80 + acceleration/energy drift too large 13.2024682519722 + 53.2875104508250 split increased to 2 itime 930585 + itsplit 1 + acceleration/energy drift too large 7.88818797561089 + 28.2728988325523 split increased to 2 itime 932633 + itsplit 1 + acceleration/energy drift too large 8.72042223669646 + 29.4169786639350 split increased to 2 itime 932968 + itsplit 1 + acceleration/energy drift too large 7.36421582873760 + 18.4217453222693 split increased to 2 itime 932970 + itsplit 1 + acceleration/energy drift too large 5.74482303346187 + 17.1430252974376 split increased to 2 itime 933678 + itsplit 1 + acceleration/energy drift too large 4.74471171677820 + 20.5466929330079 split increased to 2 itime 933679 + itsplit 1 + acceleration/energy drift too large 8.40174722963854 + 44.8172797133941 split increased to 2 itime 935686 + itsplit 1 + acceleration/energy drift too large 5.60457915161304 + 10.9644537331276 split increased to 2 itime 935786 + itsplit 1 + acceleration/energy drift too large 13.2132124291398 + 62.2035986886151 split increased to 2 itime 936814 + itsplit 1 + acceleration/energy drift too large 3.60528580622789 + 17.7137845884595 split increased to 4 itime 936814 + itsplit 1 + acceleration/energy drift too large 7.08029758737763 + 15.8637557271129 split increased to 2 itime 936903 + itsplit 1 + acceleration/energy drift too large 5.05349395998550 + 11.2097909864813 split increased to 2 itime 936904 + itsplit 1 + acceleration/energy drift too large 2.60808895022167 + 12.8740694705739 split increased to 2 itime 936923 + itsplit 1 + acceleration/energy drift too large 1.57421680792501 + 10.6238085654930 split increased to 2 itime 936931 + itsplit 1 + acceleration/energy drift too large 2.90669351288654 + 13.0830267837424 split increased to 2 itime 936936 + itsplit 1 + acceleration/energy drift too large 2.78610607919842 + 11.0885667120968 split increased to 2 itime 936990 + itsplit 1 + acceleration/energy drift too large 1.88505880123517 + 11.0967573009299 split increased to 2 itime 937003 + itsplit 1 + acceleration/energy drift too large 2.69506251547563 + 11.9734211769229 split increased to 2 itime 937019 + itsplit 1 + acceleration/energy drift too large 5.78895928181942 + 11.1239681782119 split increased to 2 itime 937255 + itsplit 1 + acceleration/energy drift too large 4.48012726678586 + 13.1635129760172 split increased to 2 itime 937256 + itsplit 1 + acceleration/energy drift too large 2.76565816339475 + 10.1199897612422 split increased to 2 itime 937277 + itsplit 1 + acceleration/energy drift too large 4.98721106778551 + 13.7651969613067 split increased to 2 itime 938036 + itsplit 1 + acceleration/energy drift too large 0.923091925374798 + 10.4479663855157 split increased to 2 itime 938321 + itsplit 1 + acceleration/energy drift too large 11.9504641933095 + 80.5931812193447 split increased to 2 itime 938369 + itsplit 1 + acceleration/energy drift too large 4.99217377897964 + 11.6159104143042 split increased to 2 itime 939148 + itsplit 1 + acceleration/energy drift too large 3.54988762112421 + 28.3011797768066 split increased to 2 itime 939187 + itsplit 1 +Velocities reset to random values, time 187999.80 + acceleration/energy drift too large 6.92865329939945 + 11.4822849825533 split increased to 2 itime 940285 + itsplit 1 + acceleration/energy drift too large 2.62793706555398 + 14.9958395222445 split increased to 2 itime 940344 + itsplit 1 + acceleration/energy drift too large 5.70367793058562 + 10.5875374534005 split increased to 2 itime 940746 + itsplit 1 + acceleration/energy drift too large 4.44116196247668 + 12.1228989146526 split increased to 2 itime 940922 + itsplit 1 + acceleration/energy drift too large 8.18312541026125 + 19.8339467138795 split increased to 2 itime 940931 + itsplit 1 + acceleration/energy drift too large 6.98736707156805 + 18.2824841963795 split increased to 2 itime 943623 + itsplit 1 + acceleration/energy drift too large 5.14910493346517 + 13.9451924775376 split increased to 2 itime 944679 + itsplit 1 + acceleration/energy drift too large 4.36359686208472 + 16.2828561376254 split increased to 2 itime 945318 + itsplit 1 + acceleration/energy drift too large 4.58080211106113 + 10.4122380122154 split increased to 2 itime 945882 + itsplit 1 + acceleration/energy drift too large 1.70145483633355 + 10.0130354513207 split increased to 2 itime 946192 + itsplit 1 + acceleration/energy drift too large 3.11471235612131 + 11.4619429889393 split increased to 2 itime 946213 + itsplit 1 + acceleration/energy drift too large 16.3556721211434 + 101.717028494778 split increased to 2 itime 946267 + itsplit 1 + acceleration/energy drift too large 3.70337056158655 + 12.5959285066431 split increased to 2 itime 946270 + itsplit 1 + acceleration/energy drift too large 6.86864906207358 + 20.6828336704770 split increased to 2 itime 946631 + itsplit 1 + acceleration/energy drift too large 4.18051476063413 + 11.5707611261808 split increased to 2 itime 947163 + itsplit 1 + acceleration/energy drift too large 7.05720366098287 + 18.2206261696807 split increased to 2 itime 947792 + itsplit 1 +Velocities reset to random values, time 189999.80 + acceleration/energy drift too large 10.3946553630481 + 45.7815968087870 split increased to 2 itime 950378 + itsplit 1 + acceleration/energy drift too large 2.86368993728489 + 17.2523196750700 split increased to 2 itime 950385 + itsplit 1 + acceleration/energy drift too large 5.40755585567915 + 10.3735161976082 split increased to 2 itime 953798 + itsplit 1 + acceleration/energy drift too large 5.77047333974896 + 16.1525516184645 split increased to 2 itime 954348 + itsplit 1 + acceleration/energy drift too large 7.98359286281212 + 39.3268353467163 split increased to 2 itime 954537 + itsplit 1 + acceleration/energy drift too large 4.60124924946029 + 16.0312740792313 split increased to 2 itime 955466 + itsplit 1 + acceleration/energy drift too large 5.69492507498257 + 19.4703844221067 split increased to 2 itime 956291 + itsplit 1 + acceleration/energy drift too large 2.18141982694780 + 10.6734477491512 split increased to 2 itime 958093 + itsplit 1 + acceleration/energy drift too large 5.83724784612768 + 13.6108079418441 split increased to 2 itime 959899 + itsplit 1 +Velocities reset to random values, time 191999.80 + acceleration/energy drift too large 20.5649512047831 + 134.715368413637 split increased to 2 itime 960316 + itsplit 1 + acceleration/energy drift too large 4.95051319496715 + 32.4978314685220 split increased to 4 itime 960316 + itsplit 2 + acceleration/energy drift too large 6.50253993981921 + 12.1961460232320 split increased to 2 itime 960383 + itsplit 1 + acceleration/energy drift too large 6.44134358301477 + 14.1929884775347 split increased to 2 itime 960388 + itsplit 1 + acceleration/energy drift too large 4.35892798912716 + 13.4506961528893 split increased to 2 itime 960397 + itsplit 1 + acceleration/energy drift too large 4.43858552011945 + 10.3294839203793 split increased to 2 itime 960410 + itsplit 1 + acceleration/energy drift too large 4.15316840105718 + 10.4953123018953 split increased to 2 itime 960636 + itsplit 1 + acceleration/energy drift too large 6.53245873010942 + 27.6205655379361 split increased to 2 itime 961035 + itsplit 1 + acceleration/energy drift too large 2.69243138114990 + 13.8401358595307 split increased to 2 itime 961365 + itsplit 1 + acceleration/energy drift too large 4.93459934784578 + 13.2466894552516 split increased to 2 itime 961735 + itsplit 1 + acceleration/energy drift too large 2.70109183263436 + 11.1469128486016 split increased to 2 itime 961736 + itsplit 1 + acceleration/energy drift too large 3.60378655464716 + 11.1066913652944 split increased to 2 itime 961775 + itsplit 1 + acceleration/energy drift too large 3.33023680871942 + 12.5205693786355 split increased to 2 itime 962719 + itsplit 1 + acceleration/energy drift too large 6.79238801390474 + 12.6895509681715 split increased to 2 itime 964525 + itsplit 1 + acceleration/energy drift too large 9.21473621211364 + 41.7158791247634 split increased to 2 itime 964956 + itsplit 1 + acceleration/energy drift too large 2.74929871068298 + 11.6129210296265 split increased to 2 itime 965669 + itsplit 1 + acceleration/energy drift too large 2.55751164724648 + 10.6758967733924 split increased to 2 itime 965705 + itsplit 1 + acceleration/energy drift too large 3.54157965977888 + 18.1537895132643 split increased to 2 itime 966314 + itsplit 1 + acceleration/energy drift too large 2.93756061764260 + 10.6379725872133 split increased to 2 itime 966500 + itsplit 1 + acceleration/energy drift too large 3.87164393659944 + 11.1006718370923 split increased to 2 itime 967104 + itsplit 1 + acceleration/energy drift too large 7.09124613676612 + 15.7105709560608 split increased to 2 itime 969343 + itsplit 1 +Velocities reset to random values, time 193999.80 + acceleration/energy drift too large 5.79809675570323 + 21.7378482413924 split increased to 2 itime 970719 + itsplit 1 + acceleration/energy drift too large 6.56416158729075 + 31.5275976749552 split increased to 2 itime 972715 + itsplit 1 + acceleration/energy drift too large 6.91328263593610 + 17.1086730499726 split increased to 2 itime 973213 + itsplit 1 + acceleration/energy drift too large 3.33847483385844 + 12.7974971721947 split increased to 2 itime 974162 + itsplit 1 + acceleration/energy drift too large 4.56642468215192 + 15.6819225036248 split increased to 2 itime 974600 + itsplit 1 + acceleration/energy drift too large 3.04932828794360 + 23.2367218393294 split increased to 2 itime 975769 + itsplit 1 + acceleration/energy drift too large 5.49600415458044 + 38.0401851899870 split increased to 2 itime 976041 + itsplit 1 + acceleration/energy drift too large 3.00962995967830 + 14.9941943149147 split increased to 2 itime 976744 + itsplit 1 + acceleration/energy drift too large 4.82735512356622 + 23.7754968482281 split increased to 2 itime 977268 + itsplit 1 + acceleration/energy drift too large 5.28695172418724 + 10.2103400580465 split increased to 2 itime 977743 + itsplit 1 + acceleration/energy drift too large 6.82973346182547 + 19.2601452094172 split increased to 2 itime 978248 + itsplit 1 + acceleration/energy drift too large 7.34499580150634 + 22.3818324423913 split increased to 2 itime 978601 + itsplit 1 + acceleration/energy drift too large 4.17722657933207 + 11.6966611800133 split increased to 2 itime 978686 + itsplit 1 +Velocities reset to random values, time 195999.80 + acceleration/energy drift too large 9.79631273152222 + 44.7981053851691 split increased to 2 itime 980537 + itsplit 1 + acceleration/energy drift too large 5.35527741767722 + 12.2585824378987 split increased to 2 itime 981156 + itsplit 1 + acceleration/energy drift too large 2.31600135654920 + 17.0487953303807 split increased to 2 itime 981157 + itsplit 1 + acceleration/energy drift too large 16.9278348650945 + 100.156528831723 split increased to 2 itime 981456 + itsplit 1 + acceleration/energy drift too large 3.59784435033988 + 18.6213091640340 split increased to 2 itime 981624 + itsplit 1 + acceleration/energy drift too large 5.07002279710988 + 24.9796199771663 split increased to 2 itime 981870 + itsplit 1 + acceleration/energy drift too large 18.0386805313001 + 101.252454451581 split increased to 2 itime 983100 + itsplit 1 + acceleration/energy drift too large 4.26570693109808 + 12.1164357680677 split increased to 2 itime 983545 + itsplit 1 + acceleration/energy drift too large 6.36053851009990 + 14.1828870345112 split increased to 2 itime 984806 + itsplit 1 + acceleration/energy drift too large 5.69526329989561 + 11.2653727455500 split increased to 2 itime 985209 + itsplit 1 + acceleration/energy drift too large 7.84097513330115 + 18.1059462194318 split increased to 2 itime 986539 + itsplit 1 + acceleration/energy drift too large 6.82660339043928 + 27.5577241300079 split increased to 2 itime 986681 + itsplit 1 + acceleration/energy drift too large 5.00887794572484 + 10.9137786957706 split increased to 2 itime 987058 + itsplit 1 + acceleration/energy drift too large 5.37489105492226 + 14.7933437916205 split increased to 2 itime 988822 + itsplit 1 + acceleration/energy drift too large 6.38363051258052 + 11.7961625988396 split increased to 2 itime 988899 + itsplit 1 + acceleration/energy drift too large 6.09571272777788 + 10.9097328663435 split increased to 2 itime 989436 + itsplit 1 + acceleration/energy drift too large 4.88233111833118 + 13.1355262665850 split increased to 2 itime 989437 + itsplit 1 +Velocities reset to random values, time 197999.80 + acceleration/energy drift too large 6.45937227896111 + 12.4014362998550 split increased to 2 itime 990049 + itsplit 1 + acceleration/energy drift too large 8.44443526310172 + 21.8259089982040 split increased to 2 itime 990238 + itsplit 1 + acceleration/energy drift too large 4.15198521348158 + 11.3841048992642 split increased to 2 itime 990300 + itsplit 1 + acceleration/energy drift too large 6.87585943391609 + 20.0924402965460 split increased to 2 itime 990326 + itsplit 1 + acceleration/energy drift too large 4.64008693769738 + 11.7873493510150 split increased to 2 itime 990335 + itsplit 1 + acceleration/energy drift too large 6.92521766370252 + 20.8247225340197 split increased to 2 itime 990358 + itsplit 1 + acceleration/energy drift too large 7.97906466613594 + 26.9169588127688 split increased to 2 itime 990468 + itsplit 1 + acceleration/energy drift too large 6.76654827642853 + 18.6070662507973 split increased to 2 itime 990706 + itsplit 1 + acceleration/energy drift too large 1.93643402696513 + 11.5307819249446 split increased to 2 itime 991544 + itsplit 1 + acceleration/energy drift too large 8.11243185777254 + 46.5351456509057 split increased to 2 itime 992799 + itsplit 1 + acceleration/energy drift too large 2.07194747691045 + 10.5073256515869 split increased to 2 itime 993279 + itsplit 1 + acceleration/energy drift too large 6.58702300177252 + 16.0689055943990 split increased to 2 itime 994185 + itsplit 1 + acceleration/energy drift too large 2.38741619215232 + 10.4985549579804 split increased to 2 itime 994812 + itsplit 1 + acceleration/energy drift too large 7.04936725061493 + 22.3586998263541 split increased to 2 itime 994934 + itsplit 1 + acceleration/energy drift too large 2.52390664567544 + 14.9951271877293 split increased to 2 itime 995056 + itsplit 1 + acceleration/energy drift too large 2.36550346214416 + 15.4781009056042 split increased to 2 itime 995379 + itsplit 1 + acceleration/energy drift too large 1.84701022052493 + 17.6382335341853 split increased to 2 itime 995704 + itsplit 1 + acceleration/energy drift too large 1.91443815475092 + 11.5809003734341 split increased to 2 itime 995708 + itsplit 1 + acceleration/energy drift too large 2.46266839065221 + 15.2083691587269 split increased to 2 itime 995713 + itsplit 1 + acceleration/energy drift too large 2.68861612893014 + 10.7539964415590 split increased to 2 itime 995900 + itsplit 1 + acceleration/energy drift too large 11.8422838541175 + 51.2133965489028 split increased to 2 itime 996163 + itsplit 1 + acceleration/energy drift too large 12.2713475104519 + 57.0841537923038 split increased to 2 itime 996269 + itsplit 1 + acceleration/energy drift too large 3.88864102064865 + 21.5518251888305 split increased to 4 itime 996269 + itsplit 1 + acceleration/energy drift too large 2.90501586657126 + 11.0613783374880 split increased to 2 itime 998744 + itsplit 1 + acceleration/energy drift too large 3.15445633832160 + 18.7205079903522 split increased to 2 itime 998792 + itsplit 1 + acceleration/energy drift too large 7.05952408139258 + 16.4341255421737 split increased to 2 itime 999843 + itsplit 1 + acceleration/energy drift too large 2.47601394342145 + 10.0446178545671 split increased to 2 itime 999844 + itsplit 1 +Velocities reset to random values, time 199999.80 + REMD synchro at 1000000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + writing restart at the end of run + + +=================================== Timing =================================== + + MD calculations setup: 3.90625E-03 + Energy & gradient evaluation: 3.10430E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.31941E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 331.957031250000 sec diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB000.int b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB000.int new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB000.mol2 b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB000.mol2 new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB000.pdb b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB000.pdb new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB000.stat b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB000.stat new file mode 100644 index 0000000..c1eb020 --- /dev/null +++ b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB000.stat @@ -0,0 +1,101 @@ + 0 0.00 25.637 656.859 682.496 0.00 1.000 0.000 0.308 8.665 232.592 250.000 7.001 0 + 10000 2000.00 22.428 -60.103 -37.675 2.52 0.357 0.667 0.242 1.907 203.480 250.000 6.634 0 + 20000 4000.00 34.859 -50.135 -15.276 3.21 0.357 0.643 0.247 2.044 316.260 250.000 7.010 0 + 30000 6000.00 25.402 -63.537 -38.135 2.64 0.500 0.632 0.311 1.885 230.461 250.000 6.617 0 + 40000 8000.00 25.335 -53.782 -28.447 2.91 0.429 0.455 0.260 1.718 229.848 250.000 6.711 0 + 50000 10000.00 25.967 -51.679 -25.712 3.33 0.357 0.583 0.277 1.637 235.582 250.000 7.084 0 + 60000 12000.00 26.682 -51.155 -24.473 3.24 0.214 0.727 0.219 1.289 242.077 250.000 7.109 0 + 70000 14000.00 28.726 -66.429 -37.703 2.54 0.286 0.750 0.307 0.464 260.620 250.000 6.504 0 + 80000 16000.00 30.041 -56.971 -26.930 3.02 0.214 0.769 0.325 1.251 272.548 250.000 6.890 0 + 90000 18000.00 24.073 -64.150 -40.077 2.41 0.357 0.706 0.313 0.788 218.401 250.000 6.629 0 + 100000 20000.00 23.366 -66.133 -42.767 2.87 0.214 0.700 0.241 1.113 211.988 250.000 6.928 0 + 110000 22000.00 29.448 -65.189 -35.741 2.56 0.357 0.706 0.289 3.134 267.165 250.000 6.543 0 + 120000 24000.00 26.733 -58.851 -32.118 2.71 0.286 0.733 0.321 1.494 242.538 250.000 6.846 0 + 130000 26000.00 26.676 -58.892 -32.216 2.82 0.286 0.714 0.266 1.094 242.020 250.000 6.742 0 + 140000 28000.00 25.584 -59.927 -34.343 3.26 0.214 0.786 0.312 1.439 232.112 250.000 6.581 0 + 150000 30000.00 29.899 -65.488 -35.588 2.61 0.571 0.579 0.306 1.646 271.263 250.000 6.506 0 + 160000 32000.00 26.231 -64.128 -37.897 2.24 0.429 0.571 0.318 0.728 237.983 250.000 6.676 0 + 170000 34000.00 31.006 -51.136 -20.129 2.66 0.286 0.733 0.267 3.102 281.305 250.000 6.475 0 + 180000 36000.00 19.802 -64.572 -44.770 2.80 0.429 0.667 0.273 2.758 179.650 250.000 6.596 0 + 190000 38000.00 21.394 -57.876 -36.482 3.05 0.214 0.769 0.234 1.997 194.102 250.000 6.941 0 + 200000 40000.00 21.283 -62.560 -41.277 2.65 0.429 0.647 0.318 1.604 193.088 250.000 6.620 0 + 210000 42000.00 26.477 -59.338 -32.860 3.00 0.571 0.556 0.263 2.433 240.216 250.000 6.649 0 + 220000 44000.00 24.342 -53.893 -29.552 2.49 0.357 0.643 0.341 2.886 220.841 250.000 6.709 0 + 230000 46000.00 24.278 -64.891 -40.613 2.68 0.357 0.706 0.313 1.203 220.262 250.000 6.419 0 + 240000 48000.00 20.275 -51.521 -31.246 2.73 0.143 0.833 0.303 1.578 183.943 250.000 6.779 0 + 250000 50000.00 20.984 -59.621 -38.637 3.08 0.286 0.750 0.307 2.569 190.379 250.000 6.719 0 + 260000 52000.00 25.615 -66.401 -40.785 2.97 0.571 0.556 0.321 1.544 232.395 250.000 6.904 0 + 270000 54000.00 27.050 -55.057 -28.007 3.56 0.429 0.684 0.270 1.600 245.410 250.000 6.781 0 + 280000 56000.00 21.679 -51.289 -29.610 3.03 0.429 0.500 0.227 2.928 196.687 250.000 6.933 0 + 290000 58000.00 22.309 -53.119 -30.809 2.46 0.643 0.438 0.276 2.042 202.402 250.000 6.845 0 + 300000 60000.00 24.879 -62.241 -37.362 2.78 0.429 0.700 0.295 1.183 225.715 250.000 6.474 0 + 310000 62000.00 22.141 -63.526 -41.385 3.23 0.214 0.786 0.302 2.304 200.877 250.000 6.674 0 + 320000 64000.00 21.229 -70.265 -49.035 2.67 0.286 0.750 0.332 0.775 192.604 250.000 6.607 0 + 330000 66000.00 20.185 -63.603 -43.418 2.94 0.286 0.733 0.339 1.274 183.132 250.000 6.450 0 + 340000 68000.00 23.632 -59.985 -36.353 2.59 0.286 0.714 0.312 1.223 214.405 250.000 6.611 0 + 350000 70000.00 24.294 -59.150 -34.855 2.77 0.429 0.625 0.347 1.779 220.412 250.000 6.691 0 + 360000 72000.00 27.031 -63.644 -36.613 2.72 0.357 0.583 0.246 1.314 245.239 250.000 6.930 0 + 370000 74000.00 21.096 -60.794 -39.698 2.73 0.500 0.562 0.321 1.072 191.398 250.000 6.737 0 + 380000 76000.00 18.072 -58.964 -40.892 2.92 0.357 0.688 0.259 1.394 163.963 250.000 6.636 0 + 390000 78000.00 24.376 -48.980 -24.603 2.96 0.429 0.538 0.227 2.665 221.156 250.000 7.128 0 + 400000 80000.00 21.088 -57.815 -36.728 2.83 0.500 0.562 0.230 3.296 191.318 250.000 6.733 0 + 410000 82000.00 33.620 -59.433 -25.813 2.90 0.357 0.688 0.273 2.029 305.014 250.000 6.817 0 + 420000 84000.00 26.199 -56.884 -30.685 2.70 0.429 0.714 0.305 3.776 237.693 250.000 6.595 0 + 430000 86000.00 25.680 -67.919 -42.239 2.59 0.357 0.737 0.318 1.483 232.979 250.000 6.603 0 + 440000 88000.00 22.870 -61.755 -38.885 2.51 0.214 0.800 0.252 2.004 207.487 250.000 6.573 0 + 450000 90000.00 26.338 -58.499 -32.162 2.95 0.500 0.562 0.321 1.727 238.948 250.000 6.720 0 + 460000 92000.00 28.962 -61.523 -32.562 2.82 0.429 0.647 0.267 1.272 262.756 250.000 6.748 0 + 470000 94000.00 24.578 -57.814 -33.236 2.99 0.286 0.733 0.276 2.557 222.988 250.000 6.608 0 + 480000 96000.00 24.321 -62.995 -38.674 3.25 0.286 0.692 0.287 0.978 220.652 250.000 6.751 0 + 490000 98000.00 28.299 -63.288 -34.990 3.05 0.357 0.667 0.303 0.877 256.740 250.000 6.720 0 + 500000 100000.00 19.648 -61.521 -41.872 3.16 0.643 0.471 0.275 0.492 178.260 250.000 6.844 0 + 510000 102000.00 25.009 -62.579 -37.570 2.34 0.429 0.684 0.289 1.773 226.895 250.000 6.591 0 + 520000 104000.00 26.425 -54.596 -28.171 2.68 0.286 0.692 0.287 1.049 239.741 250.000 6.608 0 + 530000 106000.00 28.155 -61.010 -32.855 2.98 0.286 0.692 0.248 1.114 255.435 250.000 6.624 0 + 540000 108000.00 27.773 -48.383 -20.610 2.95 0.000 1.000 0.283 1.504 251.973 250.000 6.716 0 + 550000 110000.00 29.647 -63.911 -34.264 2.49 0.357 0.688 0.298 1.822 268.977 250.000 6.676 0 + 560000 112000.00 24.794 -58.742 -33.948 2.91 0.143 0.818 0.223 0.868 224.941 250.000 6.865 0 + 570000 114000.00 26.202 -53.404 -27.202 2.60 0.286 0.692 0.248 1.046 237.716 250.000 6.816 0 + 580000 116000.00 23.164 -67.126 -43.961 2.81 0.357 0.643 0.315 1.240 210.159 250.000 6.697 0 + 590000 118000.00 22.234 -55.847 -33.613 2.64 0.286 0.733 0.324 2.717 201.719 250.000 6.595 0 + 600000 120000.00 25.975 -66.612 -40.637 2.84 0.143 0.875 0.312 0.580 235.659 250.000 6.571 0 + 610000 122000.00 25.450 -61.560 -36.110 2.90 0.500 0.588 0.342 2.544 230.894 250.000 6.820 0 + 620000 124000.00 20.339 -57.971 -37.632 2.78 0.429 0.684 0.306 1.574 184.524 250.000 6.685 0 + 630000 126000.00 25.540 -60.999 -35.459 2.73 0.500 0.588 0.278 2.180 231.711 250.000 6.522 0 + 640000 128000.00 25.386 -63.562 -38.176 2.89 0.143 0.875 0.301 1.680 230.311 250.000 6.403 0 + 650000 130000.00 21.028 -66.013 -44.985 2.60 0.429 0.600 0.264 0.780 190.777 250.000 6.570 0 + 660000 132000.00 28.079 -64.127 -36.048 2.70 0.357 0.688 0.301 1.074 254.751 250.000 6.626 0 + 670000 134000.00 27.638 -64.901 -37.263 2.95 0.286 0.765 0.254 0.647 250.749 250.000 6.506 0 + 680000 136000.00 24.622 -55.733 -31.111 2.81 0.286 0.733 0.300 1.541 223.385 250.000 6.636 0 + 690000 138000.00 18.084 -56.727 -38.643 3.21 0.214 0.750 0.242 2.214 164.067 250.000 7.022 0 + 700000 140000.00 26.042 -61.360 -35.317 2.53 0.357 0.706 0.265 1.799 236.270 250.000 6.807 0 + 710000 142000.00 24.339 -48.405 -24.066 3.39 0.357 0.615 0.315 2.776 220.813 260.000 6.994 0 + 720000 144000.00 29.030 -58.581 -29.551 2.84 0.286 0.714 0.292 1.023 263.373 260.000 6.718 0 + 730000 146000.00 28.310 -60.975 -32.665 2.74 0.714 0.444 0.265 1.498 256.845 260.000 6.766 0 + 740000 148000.00 23.125 -58.902 -35.777 2.52 0.643 0.654 0.309 1.462 209.802 260.000 6.413 0 + 750000 150000.00 27.741 -47.895 -20.153 2.81 0.357 0.615 0.238 2.220 251.684 260.000 7.074 0 + 760000 152000.00 23.515 -70.271 -46.756 2.63 0.500 0.562 0.293 1.293 213.336 260.000 6.863 0 + 770000 154000.00 28.399 -65.816 -37.418 2.65 0.429 0.625 0.233 2.414 257.648 260.000 6.848 0 + 780000 156000.00 25.696 -62.229 -36.532 2.62 0.429 0.667 0.253 2.321 233.130 260.000 6.708 0 + 790000 158000.00 20.868 -60.472 -39.604 2.75 0.500 0.650 0.284 1.173 189.327 260.000 6.391 0 + 800000 160000.00 24.429 -61.252 -36.822 2.44 0.286 0.765 0.305 1.653 221.637 260.000 6.555 0 + 810000 162000.00 26.370 -65.183 -38.813 2.86 0.571 0.429 0.273 2.181 239.241 250.000 7.045 0 + 820000 164000.00 25.763 -61.429 -35.666 2.47 0.357 0.722 0.346 2.028 233.734 250.000 6.577 0 + 830000 166000.00 18.948 -57.900 -38.952 2.89 0.429 0.600 0.255 1.844 171.907 250.000 6.842 0 + 840000 168000.00 22.873 -63.199 -40.326 4.21 0.286 0.692 0.248 1.090 207.514 250.000 7.033 0 + 850000 170000.00 26.078 -62.549 -36.471 4.35 0.357 0.667 0.242 2.167 236.592 250.000 6.815 0 + 860000 172000.00 21.068 -63.628 -42.560 4.58 0.143 0.867 0.248 1.506 191.141 250.000 6.685 0 + 870000 174000.00 22.913 -64.389 -41.476 4.90 0.286 0.750 0.250 1.176 207.879 250.000 6.874 0 + 880000 176000.00 23.566 -58.843 -35.277 4.57 0.357 0.667 0.233 1.243 213.804 250.000 6.899 0 + 890000 178000.00 23.636 -61.537 -37.901 4.19 0.286 0.765 0.299 1.566 214.438 250.000 6.817 0 + 900000 180000.00 23.976 -62.102 -38.126 4.40 0.357 0.688 0.244 1.820 217.523 250.000 6.879 0 + 910000 182000.00 20.827 -60.951 -40.123 4.94 0.286 0.750 0.239 1.316 188.956 250.000 7.209 0 + 920000 184000.00 22.455 -62.436 -39.982 4.21 0.214 0.812 0.253 0.950 203.720 250.000 6.779 0 + 930000 186000.00 25.376 -57.922 -32.546 4.34 0.357 0.688 0.312 1.753 230.225 250.000 6.874 0 + 940000 188000.00 19.857 -66.618 -46.761 4.47 0.286 0.765 0.249 1.369 180.155 250.000 6.947 0 + 950000 190000.00 24.422 -62.149 -37.727 4.08 0.214 0.769 0.311 1.322 221.568 250.000 7.021 0 + 960000 192000.00 23.397 -62.022 -38.624 4.43 0.214 0.727 0.252 3.121 212.272 250.000 6.510 0 + 970000 194000.00 30.564 -62.777 -32.213 4.39 0.214 0.800 0.255 1.251 277.292 250.000 6.752 0 + 980000 196000.00 23.409 -63.227 -39.818 4.18 0.214 0.812 0.276 0.939 212.376 250.000 6.593 0 + 990000 198000.00 27.439 -67.132 -39.693 4.48 0.214 0.812 0.241 1.992 248.942 250.000 6.602 0 + 1000000 200000.00 29.994 -58.362 -28.367 4.43 0.214 0.812 0.264 1.652 272.124 250.000 6.789 0 diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB001.stat b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB001.stat new file mode 100644 index 0000000..2a2e3ad --- /dev/null +++ b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB001.stat @@ -0,0 +1,101 @@ + 0 0.00 26.033 657.944 683.977 0.00 1.000 0.000 0.308 8.664 236.182 260.000 7.001 1 + 10000 2000.00 23.426 -50.324 -26.898 2.78 0.429 0.667 0.313 1.149 212.534 260.000 6.793 1 + 20000 4000.00 25.719 -38.755 -13.035 3.18 0.214 0.750 0.318 1.079 233.341 260.000 7.015 1 + 30000 6000.00 25.222 -42.970 -17.748 2.29 0.286 0.714 0.312 1.384 228.831 260.000 6.502 1 + 40000 8000.00 20.842 -34.071 -13.229 1.71 0.500 0.300 0.291 1.370 189.085 260.000 7.290 1 + 50000 10000.00 26.855 -47.940 -21.085 6.60 0.214 0.700 0.186 1.143 243.642 260.000 7.661 1 + 60000 12000.00 25.380 -55.923 -30.543 5.13 0.357 0.615 0.308 0.878 230.259 260.000 6.607 1 + 70000 14000.00 26.090 -50.311 -24.221 4.13 0.214 0.750 0.364 1.985 236.698 260.000 6.847 1 + 80000 16000.00 19.378 -40.375 -20.997 5.98 0.286 0.500 0.227 1.113 175.809 260.000 7.192 1 + 90000 18000.00 22.583 -45.672 -23.089 5.41 0.286 0.733 0.288 0.811 204.880 260.000 7.109 1 + 100000 20000.00 23.683 -42.952 -19.269 4.43 0.357 0.583 0.277 1.195 214.863 260.000 6.684 1 + 110000 22000.00 28.173 -39.509 -11.337 4.85 0.286 0.714 0.458 1.541 255.596 270.000 6.696 1 + 120000 24000.00 27.387 -41.330 -13.943 5.07 0.214 0.625 0.199 1.437 248.468 270.000 7.160 1 + 130000 26000.00 22.826 -46.469 -23.643 3.08 0.357 0.643 0.312 0.992 207.088 270.000 6.640 1 + 140000 28000.00 25.243 -33.942 -8.699 2.78 0.214 0.750 0.311 0.917 229.021 270.000 6.973 1 + 150000 30000.00 28.981 -36.023 -7.042 2.72 0.429 0.571 0.269 1.727 262.931 270.000 6.769 1 + 160000 32000.00 22.286 -45.132 -22.846 1.81 0.429 0.571 0.373 0.557 202.191 270.000 6.647 1 + 170000 34000.00 29.304 -53.008 -23.704 2.84 0.357 0.583 0.292 0.659 265.865 270.000 6.527 1 + 180000 36000.00 22.567 -51.465 -28.898 3.36 0.429 0.571 0.315 0.813 204.739 270.000 6.470 1 + 190000 38000.00 35.217 -47.417 -12.200 2.43 0.357 0.583 0.299 1.887 319.509 270.000 6.360 1 + 200000 40000.00 22.508 -38.078 -15.570 3.41 0.429 0.571 0.315 0.954 204.205 270.000 6.145 1 + 210000 42000.00 31.714 -53.077 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672.425 716.378 0.00 1.000 0.000 0.308 8.653 398.770 400.000 7.001 15 + 10000 2000.00 35.145 6.239 41.384 10.29 0.071 0.500 0.159 2.268 318.858 400.000 13.972 15 + 20000 4000.00 36.747 -4.159 32.588 6.98 0.000 1.000 0.295 1.598 333.392 400.000 9.427 15 + 30000 6000.00 36.421 3.209 39.629 8.24 0.143 0.600 0.173 1.568 330.429 400.000 10.038 15 + 40000 8000.00 35.787 -1.151 34.635 5.12 0.143 0.600 0.364 1.962 324.676 400.000 8.448 15 + 50000 10000.00 36.446 11.571 48.017 5.98 0.000 NaN NaN 4.207 330.659 400.000 9.491 15 + 60000 12000.00 38.375 -7.379 30.997 6.03 0.000 1.000 0.500 1.839 348.160 400.000 7.519 15 + 70000 14000.00 40.135 -9.500 30.635 4.60 0.143 0.333 0.212 2.493 364.123 400.000 9.266 15 + 80000 16000.00 46.685 8.712 55.397 5.13 0.071 0.750 0.284 2.337 423.554 400.000 8.649 15 + 90000 18000.00 30.755 -11.636 19.119 6.16 0.214 0.500 0.333 2.124 279.023 400.000 7.706 15 + 100000 20000.00 43.667 13.376 57.044 4.81 0.214 0.250 0.273 2.360 396.171 400.000 8.149 15 + 110000 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12.8231207730804 split increased to 2 itime 1 + itsplit 1 + acceleration/energy drift too large 4.61422036922625 + 32.9249111505191 split increased to 2 itime 2 + itsplit 1 + acceleration/energy drift too large 3.33759953148653 + 24.3333574186087 split increased to 2 itime 4 + itsplit 1 + acceleration/energy drift too large 4.59613738725552 + 18.3179352902384 split increased to 2 itime 5 + itsplit 1 + acceleration/energy drift too large 6.37414574270160 + 19.5046538252100 split increased to 2 itime 6 + itsplit 1 + acceleration/energy drift too large 8.00984450888731 + 25.0420364228616 split increased to 2 itime 896 + itsplit 1 + acceleration/energy drift too large 4.33862066159720 + 13.5646517122400 split increased to 2 itime 1101 + itsplit 1 + acceleration/energy drift too large 3.37950311885087 + 11.0174536118224 split increased to 2 itime 3019 + itsplit 1 + acceleration/energy drift too large 3.03503855553669 + 12.5646199224049 split increased to 2 itime 6571 + itsplit 1 + acceleration/energy drift too large 6.91095603003050 + 19.8688861361858 split increased to 2 itime 9878 + itsplit 1 + acceleration/energy drift too large 3.34704398995301 + 22.3514477457579 split increased to 2 itime 9922 + itsplit 1 + acceleration/energy drift too large 3.29733448779501 + 10.1318499160269 split increased to 2 itime 9928 + itsplit 1 + acceleration/energy drift too large 2.51149347139039 + 11.1530137425162 split increased to 2 itime 9946 + itsplit 1 + acceleration/energy drift too large 2.20152583880323 + 11.3216849786735 split increased to 2 itime 9972 + itsplit 1 + acceleration/energy drift too large 3.70610586045369 + 13.2020427231982 split increased to 2 itime 11682 + itsplit 1 + acceleration/energy drift too large 3.30587594739463 + 25.3711448719559 split increased to 2 itime 11811 + itsplit 1 + acceleration/energy drift too large 3.75741855814619 + 16.6733714519665 split increased to 2 itime 7707 + itsplit 1 + acceleration/energy drift too large 7.22654696272498 + 37.2905954780183 split increased to 2 itime 14887 + itsplit 1 + acceleration/energy drift too large 3.84261803840543 + 10.9372079252421 split increased to 2 itime 14983 + itsplit 1 + acceleration/energy drift too large 10.7950044383281 + 40.5225104666985 split increased to 2 itime 16789 + itsplit 1 + acceleration/energy drift too large 2.76465190322234 + 10.9766256697150 split increased to 2 itime 16830 + itsplit 1 + acceleration/energy drift too large 5.41878547246772 + 16.7423034556900 split increased to 2 itime 18430 + itsplit 1 + acceleration/energy drift too large 5.25805627020660 + 11.1020205397849 split increased to 2 itime 21915 + itsplit 1 + acceleration/energy drift too large 11.0526304501790 + 60.4142936628566 split increased to 2 itime 24158 + itsplit 1 + acceleration/energy drift too large 5.51866327692766 + 12.9537028364125 split increased to 2 itime 24825 + itsplit 1 + acceleration/energy drift too large 6.97762474933964 + 30.1879376017874 split increased to 2 itime 24827 + itsplit 1 + acceleration/energy drift too large 4.59664254692563 + 23.7864410554079 split increased to 2 itime 25642 + itsplit 1 + acceleration/energy drift too large 2.70526715910888 + 13.4450701104409 split increased to 2 itime 27813 + itsplit 1 + acceleration/energy drift too large 2.07988323790020 + 13.1001986786859 split increased to 2 itime 27916 + itsplit 1 + acceleration/energy drift too large 4.53013529022912 + 11.6068374058487 split increased to 2 itime 30997 + itsplit 1 + acceleration/energy drift too large 3.58677644545480 + 10.1305864296015 split increased to 2 itime 31103 + itsplit 1 + acceleration/energy drift too large 1.94016867918738 + 10.1939565874835 split increased to 2 itime 32353 + itsplit 1 + acceleration/energy drift too large 5.30748327978362 + 12.8571489710386 split increased to 2 itime 37410 + itsplit 1 + acceleration/energy drift too large 7.56858343511306 + 28.0748220247335 split increased to 2 itime 38700 + itsplit 1 + acceleration/energy drift too large 4.28189845557917 + 11.4714330624960 split increased to 2 itime 39132 + itsplit 1 + acceleration/energy drift too large 10.0021164324299 + 47.9283941340153 split increased to 2 itime 39862 + itsplit 1 + acceleration/energy drift too large 2.48422978554023 + 11.2709141038112 split increased to 4 itime 39862 + itsplit 2 + acceleration/energy drift too large 8.20432139524755 + 29.6134963125263 split increased to 2 itime 40196 + itsplit 1 + acceleration/energy drift too large 5.16402227809696 + 12.1359313926354 split increased to 2 itime 41481 + itsplit 1 + acceleration/energy drift too large 4.51729445912192 + 25.4952824224986 split increased to 2 itime 42290 + itsplit 1 + acceleration/energy drift too large 5.20081580866870 + 10.2577105970437 split increased to 2 itime 42292 + itsplit 1 + acceleration/energy drift too large 5.11949412481992 + 24.3176061453682 split increased to 2 itime 43521 + itsplit 1 + acceleration/energy drift too large 4.92790071566113 + 23.5660970936378 split increased to 2 itime 44912 + itsplit 1 + acceleration/energy drift too large 5.21555649927708 + 10.7655471313697 split increased to 2 itime 46439 + itsplit 1 + acceleration/energy drift too large 3.74088845663829 + 15.9926008407558 split increased to 2 itime 48185 + itsplit 1 + acceleration/energy drift too large 5.31357127458925 + 14.7651421920150 split increased to 2 itime 48265 + itsplit 1 + acceleration/energy drift too large 5.08426495265986 + 23.3148443066402 split increased to 2 itime 49020 + itsplit 1 + acceleration/energy drift too large 7.41738151618692 + 22.6828435803013 split increased to 2 itime 50316 + itsplit 1 + acceleration/energy drift too large 6.05309119679135 + 27.7099267576230 split increased to 2 itime 50702 + itsplit 1 + acceleration/energy drift too large 5.24403434675154 + 22.6490291063697 split increased to 2 itime 51772 + itsplit 1 + acceleration/energy drift too large 5.94263068326196 + 17.3188993252638 split increased to 2 itime 52764 + itsplit 1 + acceleration/energy drift too large 8.50738403562855 + 37.9118420137251 split increased to 2 itime 53428 + itsplit 1 + acceleration/energy drift too large 2.80631192343499 + 27.8613226217772 split increased to 2 itime 56173 + itsplit 1 + acceleration/energy drift too large 3.25430596047345 + 13.6235336856213 split increased to 2 itime 56652 + itsplit 1 + acceleration/energy drift too large 2.88023166102786 + 23.8844750471594 split increased to 2 itime 58022 + itsplit 1 + acceleration/energy drift too large 5.07897708448446 + 26.2330362302374 split increased to 2 itime 59887 + itsplit 1 + acceleration/energy drift too large 5.84969374061222 + 22.0057798421355 split increased to 2 itime 70456 + itsplit 1 + acceleration/energy drift too large 5.23199388476419 + 24.6952381738115 split increased to 2 itime 73119 + itsplit 1 + acceleration/energy drift too large 5.23084508375100 + 12.7234743929530 split increased to 2 itime 74126 + itsplit 1 + acceleration/energy drift too large 6.96759415390042 + 38.1935785957754 split increased to 2 itime 74576 + itsplit 1 + acceleration/energy drift too large 5.78862760820465 + 16.1585618947881 split increased to 2 itime 75012 + itsplit 1 + acceleration/energy drift too large 5.31352855819014 + 27.4776071737027 split increased to 2 itime 76235 + itsplit 1 + acceleration/energy drift too large 5.20224850924550 + 11.8816353465312 split increased to 2 itime 76550 + itsplit 1 + acceleration/energy drift too large 11.7642626661209 + 58.6121257890434 split increased to 2 itime 79419 + itsplit 1 + acceleration/energy drift too large 5.69928004993001 + 18.3811950105638 split increased to 2 itime 79641 + itsplit 1 + acceleration/energy drift too large 4.30071911403915 + 25.1846111513475 split increased to 2 itime 80263 + itsplit 1 + acceleration/energy drift too large 3.34289404550946 + 13.2196408080339 split increased to 2 itime 81985 + itsplit 1 + acceleration/energy drift too large 7.56478982924446 + 37.0249874510489 split increased to 2 itime 83015 + itsplit 1 + acceleration/energy drift too large 4.37097144829031 + 12.1380705046272 split increased to 2 itime 84647 + itsplit 1 + acceleration/energy drift too large 3.59380847321347 + 21.6763083947260 split increased to 2 itime 86763 + itsplit 1 + acceleration/energy drift too large 3.50017309736772 + 24.4136880152615 split increased to 2 itime 87518 + itsplit 1 + acceleration/energy drift too large 5.24230797958231 + 14.5216959992795 split increased to 2 itime 88217 + itsplit 1 + acceleration/energy drift too large 2.66507961206154 + 20.4732933852377 split increased to 2 itime 92237 + itsplit 1 + acceleration/energy drift too large 3.49492682780784 + 10.2972212731325 split increased to 2 itime 97341 + itsplit 1 + acceleration/energy drift too large 13.0303291691389 + 82.5128271696544 split increased to 2 itime 98954 + itsplit 1 + acceleration/energy drift too large 3.40364876707256 + 14.3463177840499 split increased to 2 itime 101218 + itsplit 1 + acceleration/energy drift too large 5.24987980793425 + 22.3154139635555 split increased to 2 itime 101728 + itsplit 1 + acceleration/energy drift too large 9.26050624621980 + 41.4559536693550 split increased to 2 itime 102255 + itsplit 1 + acceleration/energy drift too large 5.99396111820782 + 20.8413647952580 split increased to 2 itime 105680 + itsplit 1 + acceleration/energy drift too large 5.69993557610527 + 13.0928672279896 split increased to 2 itime 106261 + itsplit 1 + acceleration/energy drift too large 2.46875735311254 + 14.1967817888708 split increased to 2 itime 107460 + itsplit 1 + acceleration/energy drift too large 6.87857022889711 + 24.7499490610481 split increased to 2 itime 109824 + itsplit 1 + acceleration/energy drift too large 4.50480052867684 + 12.2536499124456 split increased to 2 itime 109993 + itsplit 1 + acceleration/energy drift too large 7.37495864633382 + 15.1868005519688 split increased to 2 itime 111121 + itsplit 1 + acceleration/energy drift too large 2.46619593313817 + 10.9893933613778 split increased to 2 itime 114796 + itsplit 1 + acceleration/energy drift too large 2.26682999193032 + 10.4419441687337 split increased to 2 itime 116071 + itsplit 1 + acceleration/energy drift too large 6.52215689618306 + 11.5847995853039 split increased to 2 itime 116266 + itsplit 1 + acceleration/energy drift too large 9.63438188702710 + 42.5389471458046 split increased to 2 itime 118384 + itsplit 1 + acceleration/energy drift too large 5.84485378367090 + 19.1437992756509 split increased to 2 itime 120495 + itsplit 1 + acceleration/energy drift too large 5.02756795928628 + 11.0296378745871 split increased to 2 itime 122533 + itsplit 1 + acceleration/energy drift too large 2.77901307238358 + 10.4065668009377 split increased to 2 itime 122534 + itsplit 1 + acceleration/energy drift too large 6.33175080333501 + 11.7185163137365 split increased to 2 itime 124393 + itsplit 1 + acceleration/energy drift too large 6.68933787019116 + 14.4617561332711 split increased to 2 itime 124781 + itsplit 1 + acceleration/energy drift too large 8.35873218080260 + 47.2715821161960 split increased to 2 itime 125067 + itsplit 1 + acceleration/energy drift too large 4.61580884408686 + 10.7997654212092 split increased to 2 itime 128198 + itsplit 1 + acceleration/energy drift too large 4.07068086525115 + 11.2130200264238 split increased to 2 itime 130917 + itsplit 1 + acceleration/energy drift too large 4.25083318761078 + 10.9098313971663 split increased to 2 itime 134996 + itsplit 1 + acceleration/energy drift too large 4.93028944224575 + 14.9576648753036 split increased to 2 itime 136795 + itsplit 1 + acceleration/energy drift too large 7.02853895050756 + 24.0163157231053 split increased to 2 itime 136870 + itsplit 1 + acceleration/energy drift too large 5.63823870812516 + 15.0592961286932 split increased to 2 itime 137462 + itsplit 1 + acceleration/energy drift too large 12.5194525757541 + 68.6603377744253 split increased to 2 itime 137791 + itsplit 1 + acceleration/energy drift too large 3.01050915890243 + 16.0330440574330 split increased to 4 itime 137791 + itsplit 2 + acceleration/energy drift too large 2.42993058209075 + 10.1252969607427 split increased to 2 itime 137793 + itsplit 1 + acceleration/energy drift too large 3.05694454815280 + 10.4667886293621 split increased to 2 itime 137847 + itsplit 1 + acceleration/energy drift too large 2.93304660672074 + 17.4787816169971 split increased to 2 itime 139261 + itsplit 1 + acceleration/energy drift too large 3.40624165885025 + 10.0746312015276 split increased to 2 itime 140596 + itsplit 1 + acceleration/energy drift too large 13.0218515822479 + 81.2765199957061 split increased to 2 itime 141387 + itsplit 1 + acceleration/energy drift too large 7.57391456872244 + 35.8518432097490 split increased to 2 itime 142188 + itsplit 1 + acceleration/energy drift too large 11.6501948711863 + 56.8349364999227 split increased to 2 itime 144460 + itsplit 1 + acceleration/energy drift too large 4.61843353912837 + 12.3336723468920 split increased to 2 itime 148437 + itsplit 1 + acceleration/energy drift too large 3.18446208366104 + 16.4631675310168 split increased to 2 itime 150507 + itsplit 1 + acceleration/energy drift too large 13.6284312340541 + 82.3879551635249 split increased to 2 itime 153627 + itsplit 1 + acceleration/energy drift too large 9.31262051142583 + 37.4824321234284 split increased to 2 itime 154594 + itsplit 1 + acceleration/energy drift too large 7.81507898993843 + 35.0638822521302 split increased to 2 itime 157038 + itsplit 1 + acceleration/energy drift too large 5.47482059001937 + 13.2662846976471 split increased to 2 itime 160512 + itsplit 1 + acceleration/energy drift too large 1.21714958294088 + 10.3527309077817 split increased to 2 itime 164005 + itsplit 1 + acceleration/energy drift too large 13.0893233604937 + 63.3481235471090 split increased to 2 itime 164071 + itsplit 1 + acceleration/energy drift too large 13.6832272505563 + 91.7484768532002 split increased to 2 itime 166318 + itsplit 1 + acceleration/energy drift too large 7.26375128869762 + 24.4152448552521 split increased to 2 itime 166359 + itsplit 1 + acceleration/energy drift too large 2.08917113204663 + 10.1558527800990 split increased to 2 itime 168651 + itsplit 1 + acceleration/energy drift too large 4.87252279015327 + 11.2888488859827 split increased to 2 itime 172808 + itsplit 1 + acceleration/energy drift too large 5.04791564787813 + 12.2230094655702 split increased to 2 itime 173311 + itsplit 1 + acceleration/energy drift too large 7.00822189394357 + 20.4910781590343 split increased to 2 itime 180767 + itsplit 1 + acceleration/energy drift too large 4.99203243659590 + 19.6448482386719 split increased to 2 itime 181695 + itsplit 1 + acceleration/energy drift too large 3.89504826641470 + 10.4172458429412 split increased to 2 itime 183021 + itsplit 1 + acceleration/energy drift too large 7.88000466331357 + 19.0567001221692 split increased to 2 itime 184498 + itsplit 1 + acceleration/energy drift too large 2.55589092811599 + 22.1642929791151 split increased to 2 itime 185353 + itsplit 1 + acceleration/energy drift too large 3.79351153621141 + 13.7592172921792 split increased to 2 itime 185374 + itsplit 1 + acceleration/energy drift too large 5.16292143738038 + 13.0142420598887 split increased to 2 itime 186502 + itsplit 1 + acceleration/energy drift too large 5.37082794106143 + 10.6856965323963 split increased to 2 itime 187234 + itsplit 1 + acceleration/energy drift too large 8.07658389842689 + 27.3315738885921 split increased to 2 itime 188464 + itsplit 1 + acceleration/energy drift too large 5.01997325471245 + 23.0120511492161 split increased to 2 itime 191375 + itsplit 1 + acceleration/energy drift too large 8.03075557132664 + 21.6813190704421 split increased to 2 itime 191963 + itsplit 1 + acceleration/energy drift too large 5.74240766503053 + 20.2572937143034 split increased to 2 itime 192969 + itsplit 1 + acceleration/energy drift too large 4.95950400346328 + 24.2531614119896 split increased to 2 itime 193070 + itsplit 1 + acceleration/energy drift too large 5.53329218177342 + 16.8637849202345 split increased to 2 itime 193959 + itsplit 1 + acceleration/energy drift too large 5.34038000962088 + 12.8642525480623 split increased to 2 itime 194564 + itsplit 1 + acceleration/energy drift too large 4.55515728416681 + 19.7403072961605 split increased to 2 itime 196499 + itsplit 1 + acceleration/energy drift too large 6.54242141656711 + 18.1655388412582 split increased to 2 itime 197264 + itsplit 1 + acceleration/energy drift too large 3.45553928759046 + 26.5051964318786 split increased to 2 itime 198365 + itsplit 1 + acceleration/energy drift too large 5.09844805209596 + 19.0655553101826 split increased to 2 itime 198498 + itsplit 1 + acceleration/energy drift too large 9.75100392497532 + 42.5669057103032 split increased to 2 itime 198695 + itsplit 1 + acceleration/energy drift too large 4.43501877818005 + 21.3415924297853 split increased to 2 itime 203109 + itsplit 1 + acceleration/energy drift too large 3.39638890808243 + 24.7155361874016 split increased to 2 itime 203118 + itsplit 1 + acceleration/energy drift too large 3.85782479525869 + 24.8178992621122 split increased to 2 itime 203938 + itsplit 1 + acceleration/energy drift too large 4.86072606638708 + 10.6628882323668 split increased to 2 itime 205684 + itsplit 1 + acceleration/energy drift too large 4.59712815336978 + 16.5078905005473 split increased to 2 itime 207098 + itsplit 1 + acceleration/energy drift too large 6.49583877570071 + 10.4898155980532 split increased to 2 itime 210401 + itsplit 1 + acceleration/energy drift too large 2.93343245892924 + 20.0487440096669 split increased to 2 itime 210829 + itsplit 1 + acceleration/energy drift too large 2.96660772078055 + 22.4849964421891 split increased to 2 itime 213447 + itsplit 1 + acceleration/energy drift too large 2.66728075211383 + 15.5291068446915 split increased to 2 itime 213706 + itsplit 1 + acceleration/energy drift too large 5.28482287954769 + 13.4313118539534 split increased to 2 itime 214116 + itsplit 1 + acceleration/energy drift too large 9.73640914176265 + 43.9397212085318 split increased to 2 itime 215114 + itsplit 1 + acceleration/energy drift too large 2.75091163344897 + 10.3070614575030 split increased to 2 itime 215737 + itsplit 1 + acceleration/energy drift too large 3.00821060030835 + 11.3375929665950 split increased to 2 itime 216808 + itsplit 1 + acceleration/energy drift too large 5.95010895541019 + 19.4701880610548 split increased to 2 itime 217201 + itsplit 1 + acceleration/energy drift too large 3.18161381078205 + 18.7673892663543 split increased to 2 itime 217740 + itsplit 1 + acceleration/energy drift too large 11.7137531046568 + 51.7237954747873 split increased to 2 itime 218286 + itsplit 1 + acceleration/energy drift too large 5.22134388489640 + 15.5214709453498 split increased to 2 itime 218933 + itsplit 1 + acceleration/energy drift too large 4.18126233941529 + 11.6670214141165 split increased to 2 itime 222141 + itsplit 1 + acceleration/energy drift too large 4.64639158836276 + 11.3281421484900 split increased to 2 itime 222308 + itsplit 1 + acceleration/energy drift too large 9.84344311739922 + 41.5114160028233 split increased to 2 itime 223095 + itsplit 1 + acceleration/energy drift too large 2.31748490680835 + 16.0064473453316 split increased to 2 itime 224232 + itsplit 1 + acceleration/energy drift too large 5.39298540314742 + 15.1865362342041 split increased to 2 itime 224615 + itsplit 1 + acceleration/energy drift too large 4.23985406284067 + 10.1173454165141 split increased to 2 itime 226123 + itsplit 1 + acceleration/energy drift too large 9.50253434663549 + 37.6754257475505 split increased to 2 itime 227209 + itsplit 1 + acceleration/energy drift too large 4.21883967076763 + 12.6546255421611 split increased to 2 itime 228089 + itsplit 1 + acceleration/energy drift 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14.5746974756523 split increased to 2 itime 234193 + itsplit 1 + acceleration/energy drift too large 5.72902847590148 + 14.2026896173429 split increased to 2 itime 235579 + itsplit 1 + acceleration/energy drift too large 3.03012134923633 + 24.9768990452163 split increased to 2 itime 236426 + itsplit 1 + acceleration/energy drift too large 8.07760789223536 + 18.1242824889986 split increased to 2 itime 237522 + itsplit 1 + acceleration/energy drift too large 4.27852645359153 + 10.9122250446375 split increased to 2 itime 237627 + itsplit 1 + acceleration/energy drift too large 2.80386589956530 + 13.1553769516100 split increased to 2 itime 237650 + itsplit 1 + acceleration/energy drift too large 6.60894654756764 + 14.3529886781380 split increased to 2 itime 237996 + itsplit 1 + acceleration/energy drift too large 3.46304188881486 + 13.8727930618800 split increased to 2 itime 239333 + itsplit 1 + acceleration/energy drift too large 3.40598344990900 + 11.8355912566427 split increased to 2 itime 239998 + itsplit 1 + acceleration/energy drift too large 10.5433731701768 + 48.1228927811682 split increased to 2 itime 241842 + itsplit 1 + acceleration/energy drift too large 6.68052663144219 + 14.0025786901702 split increased to 2 itime 242218 + itsplit 1 + acceleration/energy drift too large 4.80402061120835 + 11.5128599845371 split increased to 2 itime 242688 + itsplit 1 + acceleration/energy drift too large 5.62204498290235 + 21.6229941840041 split increased to 2 itime 244830 + itsplit 1 + acceleration/energy drift too large 3.16760080793041 + 11.7395746525389 split increased to 2 itime 246116 + itsplit 1 + acceleration/energy drift too large 3.66990214854176 + 12.3801019948470 split increased to 2 itime 247119 + itsplit 1 + acceleration/energy drift too large 5.05135671700019 + 10.1625625778950 split increased to 2 itime 247557 + itsplit 1 + acceleration/energy drift too large 5.41621579954341 + 23.6734870386432 split increased to 2 itime 248201 + itsplit 1 + acceleration/energy drift too large 6.06312155577804 + 14.0843996347513 split increased to 2 itime 248830 + itsplit 1 + acceleration/energy drift too large 2.80614964818467 + 11.5677470038721 split increased to 2 itime 249479 + itsplit 1 + acceleration/energy drift too large 4.81625468521781 + 11.4149557221297 split increased to 2 itime 249684 + itsplit 1 + acceleration/energy drift too large 5.48342067061957 + 12.0910711167221 split increased to 2 itime 250461 + itsplit 1 + acceleration/energy drift too large 4.82629533027130 + 18.3000248620509 split increased to 2 itime 250465 + itsplit 1 + acceleration/energy drift too large 2.77987259288687 + 10.8557273863892 split increased to 2 itime 250466 + itsplit 1 + acceleration/energy drift too large 5.03402437854554 + 14.3190444310436 split increased to 2 itime 250469 + itsplit 1 + acceleration/energy drift too large 5.60849925645098 + 16.5137524451843 split increased to 2 itime 250471 + itsplit 1 + acceleration/energy drift too large 2.89935504121136 + 11.5939627500005 split increased to 2 itime 250472 + itsplit 1 + acceleration/energy drift too large 2.82691975915929 + 11.0096547479844 split increased to 2 itime 250473 + itsplit 1 + acceleration/energy drift too large 3.46027315286344 + 17.0738959784490 split increased to 2 itime 250474 + itsplit 1 + acceleration/energy drift too large 3.83013225756181 + 12.6868505130849 split increased to 2 itime 250483 + itsplit 1 + acceleration/energy drift too large 1.45051139260296 + 13.7331684636088 split increased to 2 itime 250485 + itsplit 1 + acceleration/energy drift too large 4.70400326225399 + 18.0788107042888 split increased to 2 itime 250486 + itsplit 1 + acceleration/energy drift too large 3.25301799316612 + 15.8676740559482 split increased to 2 itime 250488 + itsplit 1 + acceleration/energy drift too large 3.72791290074273 + 10.3844173585953 split increased to 2 itime 250490 + itsplit 1 + acceleration/energy drift too large 3.63241620019389 + 16.2644496166892 split increased to 2 itime 251023 + itsplit 1 + acceleration/energy drift too large 3.58718031583374 + 17.7491571358377 split increased to 2 itime 254102 + itsplit 1 + acceleration/energy drift too large 2.87656458547360 + 13.6783205975219 split increased to 2 itime 256618 + itsplit 1 + acceleration/energy drift too large 3.44873933704814 + 11.4175837308590 split increased to 2 itime 257894 + itsplit 1 + acceleration/energy drift too large 5.04031185930176 + 15.1219540123707 split increased to 2 itime 258683 + itsplit 1 + acceleration/energy drift too large 6.57131215568789 + 27.7192900104766 split increased to 2 itime 261214 + itsplit 1 + acceleration/energy drift too large 4.62084180965673 + 10.4650293389333 split increased to 2 itime 264056 + itsplit 1 + acceleration/energy drift too large 6.92952207016740 + 19.4310195696091 split increased to 2 itime 264856 + itsplit 1 + acceleration/energy drift too large 9.77039852214964 + 30.2472350229698 split increased to 2 itime 266173 + itsplit 1 + acceleration/energy drift too large 4.91571761995468 + 12.1564322730208 split increased to 2 itime 267428 + itsplit 1 + acceleration/energy drift too large 5.15633786861621 + 11.8649259794091 split increased to 2 itime 270570 + itsplit 1 + acceleration/energy drift too large 8.59656568589364 + 32.3875961195239 split increased to 2 itime 270971 + itsplit 1 + acceleration/energy drift too large 3.29803022597948 + 19.0694193732900 split increased to 2 itime 271108 + itsplit 1 + acceleration/energy drift too large 6.79470123069674 + 15.4280690061647 split increased to 2 itime 272993 + itsplit 1 + acceleration/energy drift too large 4.50032162383113 + 20.9585053320812 split increased to 2 itime 276289 + itsplit 1 + acceleration/energy drift too large 6.79846257353446 + 10.2276925268906 split increased to 2 itime 276943 + itsplit 1 + acceleration/energy drift too large 8.33415181985693 + 19.9947694847460 split increased to 2 itime 276986 + itsplit 1 + acceleration/energy drift too large 3.68673676393407 + 10.0180418801205 split increased to 2 itime 278060 + itsplit 1 + acceleration/energy drift too large 5.88299670971957 + 16.7258279911421 split increased to 2 itime 278069 + itsplit 1 + acceleration/energy drift too large 4.61656686037502 + 12.6322264742345 split increased to 2 itime 278488 + itsplit 1 + acceleration/energy drift too large 5.48620925822387 + 15.3068720323166 split increased to 2 itime 278774 + itsplit 1 + acceleration/energy drift too large 2.25423129179346 + 15.6153792961818 split increased to 2 itime 280227 + itsplit 1 + acceleration/energy drift too large 2.86085709086628 + 21.1769735428707 split increased to 2 itime 281325 + itsplit 1 + acceleration/energy drift too large 1.97107056715695 + 14.2748669225467 split increased to 2 itime 281371 + itsplit 1 + acceleration/energy drift too large 2.54167034793059 + 16.2152250545413 split increased to 2 itime 283215 + itsplit 1 + acceleration/energy drift too large 3.56496785313263 + 18.8218488847478 split increased to 2 itime 284621 + itsplit 1 + acceleration/energy drift too large 2.95439802965276 + 15.1949189272845 split increased to 2 itime 285041 + itsplit 1 + acceleration/energy drift too large 6.03155202552584 + 41.2722111668708 split increased to 2 itime 285642 + itsplit 1 + acceleration/energy drift too large 7.70815459433833 + 28.5754661584818 split increased to 2 itime 286581 + itsplit 1 + acceleration/energy drift too large 8.20731204703499 + 34.0827965789335 split increased to 2 itime 286921 + itsplit 1 + acceleration/energy drift too large 4.78161986589498 + 11.0182549787680 split increased to 2 itime 287901 + itsplit 1 + acceleration/energy drift too large 3.68285812754234 + 11.9725311268480 split increased to 2 itime 288756 + itsplit 1 + acceleration/energy drift too large 11.9516388483693 + 56.0295226463641 split increased to 2 itime 289365 + itsplit 1 + acceleration/energy drift too large 2.47814928329845 + 13.1918606480088 split increased to 2 itime 289527 + itsplit 1 + acceleration/energy drift too large 2.58084875519840 + 13.9975955324856 split increased to 2 itime 292600 + itsplit 1 + acceleration/energy drift too large 6.90899663774671 + 21.3142487500460 split increased to 2 itime 293272 + itsplit 1 + acceleration/energy drift too large 5.13748537263058 + 21.9598473648979 split increased to 2 itime 294163 + itsplit 1 + acceleration/energy drift too large 5.89175705010069 + 17.3270192799745 split increased to 2 itime 295137 + itsplit 1 + acceleration/energy drift too large 5.12271531789183 + 29.5880822895850 split increased to 2 itime 297222 + itsplit 1 + acceleration/energy drift too large 6.33201016600327 + 25.4371868506929 split increased to 2 itime 298801 + itsplit 1 + acceleration/energy drift too large 5.63006556256821 + 17.0005457071438 split increased to 2 itime 299285 + itsplit 1 + acceleration/energy drift too large 7.30565281632849 + 14.6202718462981 split increased to 2 itime 301507 + itsplit 1 + acceleration/energy drift too large 4.18258967041522 + 14.4356006987991 split increased to 2 itime 302913 + itsplit 1 + acceleration/energy drift too large 3.95512792957204 + 11.4035490657987 split increased to 2 itime 303542 + itsplit 1 + acceleration/energy drift too large 6.07281588694239 + 25.1664678789847 split increased to 2 itime 305660 + itsplit 1 + acceleration/energy drift too large 8.31687314774283 + 17.4081726722389 split increased to 2 itime 306165 + itsplit 1 + acceleration/energy drift too large 5.61841282201252 + 17.6344405730466 split increased to 2 itime 306803 + itsplit 1 + acceleration/energy drift too large 8.28275968477646 + 23.3120647495373 split increased to 2 itime 306942 + itsplit 1 + acceleration/energy drift too large 4.54681441905020 + 26.9739784884195 split increased to 2 itime 308769 + itsplit 1 + acceleration/energy drift too large 6.28104110137518 + 19.8711663745831 split increased to 2 itime 309039 + itsplit 1 + acceleration/energy drift too large 4.29034610641888 + 29.6497457500977 split increased to 2 itime 309805 + itsplit 1 + acceleration/energy drift too large 8.71431083250991 + 33.9470656195213 split increased to 2 itime 310092 + itsplit 1 + acceleration/energy drift too large 3.63156983661672 + 11.6282452243596 split increased to 2 itime 310533 + itsplit 1 + acceleration/energy drift too large 2.77475043168504 + 11.9853975453344 split increased to 2 itime 313225 + itsplit 1 + acceleration/energy drift too large 4.73659296462367 + 14.1931162917177 split increased to 2 itime 315683 + itsplit 1 + acceleration/energy drift too large 3.24268845210076 + 17.0491905484318 split increased to 2 itime 315762 + itsplit 1 + acceleration/energy drift too large 7.87283191437061 + 26.4741012433772 split increased to 2 itime 316160 + itsplit 1 + acceleration/energy drift too large 5.13059868551056 + 13.5690402344180 split increased to 2 itime 316847 + itsplit 1 + acceleration/energy drift too large 13.3192673203860 + 79.2476525440390 split increased to 2 itime 317217 + itsplit 1 + acceleration/energy drift too large 4.41666636798631 + 12.6070351840852 split increased to 2 itime 317259 + itsplit 1 + acceleration/energy drift too large 2.76852374177865 + 18.9813088862344 split increased to 2 itime 319202 + itsplit 1 + acceleration/energy drift too large 2.63582931153084 + 10.5763841542589 split increased to 2 itime 319203 + itsplit 1 + acceleration/energy drift too large 10.0412215461268 + 46.8839606841473 split increased to 2 itime 319826 + itsplit 1 + acceleration/energy drift too large 4.92332229345444 + 10.1426735832404 split increased to 2 itime 322055 + itsplit 1 + acceleration/energy drift too large 5.33698869143283 + 23.7382758359190 split increased to 2 itime 323551 + itsplit 1 + acceleration/energy drift too large 13.3471799188941 + 67.6551264997305 split increased to 2 itime 324502 + itsplit 1 + acceleration/energy drift too large 2.63100914224437 + 10.7985078603576 split increased to 4 itime 324502 + itsplit 2 + acceleration/energy drift too large 2.36392094118486 + 10.2205814290613 split increased to 2 itime 325922 + itsplit 1 + acceleration/energy drift too large 8.55953797904218 + 36.5550519973164 split increased to 2 itime 326406 + itsplit 1 + acceleration/energy drift too large 15.1714349675167 + 107.962126482402 split increased to 2 itime 326892 + itsplit 1 + acceleration/energy drift too large 3.75799937569100 + 10.6153753655456 split increased to 2 itime 327703 + itsplit 1 + acceleration/energy drift too large 5.03791396354187 + 19.9773392695995 split increased to 2 itime 328212 + itsplit 1 + acceleration/energy drift too large 7.42309254349928 + 26.5430714492392 split increased to 2 itime 331375 + itsplit 1 + acceleration/energy drift too large 4.21023035774337 + 15.9831476601903 split increased to 2 itime 331610 + itsplit 1 + acceleration/energy drift too large 6.24339290503251 + 14.0386275211243 split increased to 2 itime 334024 + itsplit 1 + acceleration/energy drift too large 2.56142205334654 + 13.3992717599267 split increased to 2 itime 334163 + itsplit 1 + acceleration/energy drift too large 4.19972677608131 + 14.7843501559934 split increased to 2 itime 335197 + itsplit 1 + acceleration/energy drift too large 8.14070292146284 + 33.3792185040152 split increased to 2 itime 335615 + itsplit 1 + acceleration/energy drift too large 3.63120999692576 + 30.3204488614893 split increased to 2 itime 337848 + itsplit 1 + acceleration/energy drift too large 5.21497476582435 + 18.0767299020644 split increased to 2 itime 340515 + itsplit 1 + acceleration/energy drift too large 5.17630471415907 + 11.6349111839226 split increased to 2 itime 341268 + itsplit 1 + acceleration/energy drift too large 2.18788590259077 + 12.8336257283600 split increased to 2 itime 342471 + itsplit 1 + acceleration/energy drift too large 3.22098453161452 + 24.2033292141688 split increased to 2 itime 342722 + itsplit 1 + acceleration/energy drift too large 6.69471424925845 + 12.5958191753091 split increased to 2 itime 343122 + itsplit 1 + acceleration/energy drift too large 12.4174728865374 + 70.7960183088276 split increased to 2 itime 343604 + itsplit 1 + acceleration/energy drift too large 7.03257657446679 + 22.7950970873795 split increased to 2 itime 344666 + itsplit 1 + acceleration/energy drift too large 6.90937429845157 + 23.3152541024376 split increased to 2 itime 345810 + itsplit 1 + acceleration/energy drift too large 5.45785563379569 + 18.1572875238865 split increased to 2 itime 346287 + itsplit 1 + acceleration/energy drift too large 2.56311197545446 + 10.3506968285509 split increased to 2 itime 348769 + itsplit 1 + acceleration/energy drift too large 9.68333061230126 + 33.0936470472489 split increased to 2 itime 348813 + itsplit 1 + acceleration/energy drift too large 8.70772855178129 + 20.2765888169519 split increased to 2 itime 350375 + itsplit 1 + acceleration/energy drift too large 5.45732477032215 + 10.5150638425077 split increased to 2 itime 350444 + itsplit 1 + acceleration/energy drift too large 2.00565655267986 + 12.5403594004119 split increased to 2 itime 350561 + itsplit 1 + acceleration/energy drift too large 6.11667052183125 + 15.4866908616392 split increased to 2 itime 350696 + itsplit 1 + acceleration/energy drift too large 7.34817243207677 + 25.9145035881092 split increased to 2 itime 350713 + itsplit 1 + acceleration/energy drift too large 5.58832267479806 + 19.9242638943343 split increased to 2 itime 351635 + itsplit 1 + acceleration/energy drift too large 2.93267691244939 + 25.9029166301130 split increased to 2 itime 352162 + itsplit 1 + acceleration/energy drift too large 8.96259357474422 + 48.5919939037682 split increased to 2 itime 355341 + itsplit 1 + acceleration/energy drift too large 5.45413898076872 + 35.8631707974032 split increased to 2 itime 355405 + itsplit 1 + acceleration/energy drift too large 5.52177221744410 + 14.4954605415069 split increased to 2 itime 355975 + itsplit 1 + acceleration/energy drift too large 5.39790912853866 + 13.4230793237775 split increased to 2 itime 356084 + itsplit 1 + acceleration/energy drift too large 4.03475912108352 + 11.1847991905925 split increased to 2 itime 356428 + itsplit 1 + acceleration/energy drift too large 10.3526718946769 + 48.3368763245264 split increased to 2 itime 356954 + itsplit 1 + acceleration/energy drift too large 5.09852250029489 + 26.5302304829475 split increased to 2 itime 358412 + itsplit 1 + acceleration/energy drift too large 3.77313744309449 + 13.9421749651577 split increased to 2 itime 359528 + itsplit 1 + acceleration/energy drift too large 5.57824518241030 + 13.7455255597271 split increased to 2 itime 361714 + itsplit 1 + acceleration/energy drift too large 6.81304749894489 + 23.1204383031073 split increased to 2 itime 361826 + itsplit 1 + acceleration/energy drift too large 3.70272343051466 + 11.8991709666758 split increased to 2 itime 361976 + itsplit 1 + acceleration/energy drift too large 6.19270054940403 + 16.3395604870547 split increased to 2 itime 364073 + itsplit 1 + acceleration/energy drift too large 6.70892783172586 + 14.3779706729791 split increased to 2 itime 368008 + itsplit 1 + acceleration/energy drift too large 2.73334622645409 + 13.4480366734948 split increased to 2 itime 371556 + itsplit 1 + acceleration/energy drift too large 5.32528085078250 + 12.8874558932453 split increased to 2 itime 371599 + itsplit 1 + acceleration/energy drift too large 3.95128097153251 + 15.3442209430334 split increased to 2 itime 373990 + itsplit 1 + acceleration/energy drift too large 11.8744926740814 + 67.6524628855127 split increased to 2 itime 378627 + itsplit 1 + acceleration/energy drift too large 2.80218348424865 + 15.7430577941866 split increased to 4 itime 378627 + itsplit 2 + acceleration/energy drift too large 4.42525504815108 + 15.5872738316579 split increased to 2 itime 378704 + itsplit 1 + acceleration/energy drift too large 5.08099439436501 + 10.2552895508488 split increased to 2 itime 379257 + itsplit 1 + acceleration/energy drift too large 2.27198005661239 + 17.3863545910841 split increased to 2 itime 381729 + itsplit 1 + acceleration/energy drift too large 4.93105405015727 + 11.8703754770831 split increased to 2 itime 382611 + itsplit 1 + acceleration/energy drift too large 11.8172058702690 + 50.3089104410612 split increased to 2 itime 382770 + itsplit 1 + acceleration/energy drift too large 2.68128650534174 + 11.1279501774928 split increased to 4 itime 382770 + itsplit 2 + acceleration/energy drift too large 4.96222184656497 + 12.5627135156711 split increased to 2 itime 383649 + itsplit 1 + acceleration/energy drift too large 7.13912188091005 + 22.3300270055315 split increased to 2 itime 384199 + itsplit 1 + acceleration/energy drift too large 5.39770316654577 + 12.6111446772856 split increased to 2 itime 386973 + itsplit 1 + acceleration/energy drift too large 4.35455866341120 + 11.5953202936004 split increased to 2 itime 387567 + itsplit 1 + acceleration/energy drift too large 4.69851647879811 + 16.4049629796619 split increased to 2 itime 388439 + itsplit 1 + acceleration/energy drift too large 6.35927387394417 + 13.1322373807809 split increased to 2 itime 388673 + itsplit 1 + acceleration/energy drift too large 4.96832672293190 + 12.9106621008454 split increased to 2 itime 390805 + itsplit 1 + acceleration/energy drift too large 5.26504329323417 + 13.4558715303890 split increased to 2 itime 391671 + itsplit 1 + acceleration/energy drift too large 3.91372258498872 + 17.5573187710433 split increased to 2 itime 392118 + itsplit 1 + acceleration/energy drift too large 3.05673767439415 + 11.7920060329394 split increased to 2 itime 394100 + itsplit 1 + acceleration/energy drift too large 5.01077026720418 + 14.1512426707288 split increased to 2 itime 394542 + itsplit 1 + acceleration/energy drift too large 2.93198179973014 + 15.0722796961180 split increased to 2 itime 394779 + itsplit 1 + acceleration/energy drift too large 6.64414005705076 + 18.1500027628889 split increased to 2 itime 397018 + itsplit 1 + acceleration/energy drift too large 2.48078278920310 + 16.0101504945738 split increased to 2 itime 397205 + itsplit 1 + acceleration/energy drift too large 6.37706526798933 + 13.8340038523282 split increased to 2 itime 398287 + itsplit 1 + acceleration/energy drift too large 3.26929316360060 + 20.3061765819555 split increased to 2 itime 399761 + itsplit 1 + acceleration/energy drift too large 3.32841333730936 + 16.9623539542904 split increased to 2 itime 401918 + itsplit 1 + acceleration/energy drift too large 5.44413075097314 + 18.3875663792513 split increased to 2 itime 402053 + itsplit 1 + acceleration/energy drift too large 2.83782600000642 + 13.0932204112448 split increased to 2 itime 402070 + itsplit 1 + acceleration/energy drift too large 5.42113883673162 + 10.6153837437487 split increased to 2 itime 402777 + itsplit 1 + acceleration/energy drift too large 6.11825221308072 + 22.1946656403302 split increased to 2 itime 406674 + itsplit 1 + acceleration/energy drift too large 7.35762788084969 + 22.6705812329474 split increased to 2 itime 412348 + itsplit 1 + acceleration/energy drift too large 5.58286611740676 + 16.5848158687131 split increased to 2 itime 413065 + itsplit 1 + acceleration/energy drift too large 6.42637631006120 + 34.4884433521780 split increased to 2 itime 414248 + itsplit 1 + acceleration/energy drift too large 4.34742461079322 + 13.4545783010445 split increased to 2 itime 415172 + itsplit 1 + acceleration/energy drift too large 4.72905478912830 + 12.1595850030962 split increased to 2 itime 415266 + itsplit 1 + acceleration/energy drift too large 4.25985544107229 + 10.0270331118363 split increased to 2 itime 416343 + itsplit 1 + acceleration/energy drift too large 10.1319000141388 + 47.9408308193403 split increased to 2 itime 417370 + itsplit 1 + acceleration/energy drift too large 3.55613531084216 + 21.5182571716399 split increased to 2 itime 418322 + itsplit 1 + acceleration/energy drift too large 6.41761877170694 + 19.9140056338031 split increased to 2 itime 418688 + itsplit 1 + acceleration/energy drift too large 10.2356478600947 + 46.5817160471391 split increased to 2 itime 418944 + itsplit 1 + acceleration/energy drift too large 7.65689474500177 + 17.9046972104024 split increased to 2 itime 419157 + itsplit 1 + acceleration/energy drift too large 5.16579290013274 + 10.4321793106435 split increased to 2 itime 419749 + itsplit 1 + acceleration/energy drift too large 9.46589915444818 + 37.6818175183951 split increased to 2 itime 420218 + itsplit 1 + acceleration/energy drift too large 0.361323575725447 + 11.2637734695114 split increased to 2 itime 420219 + itsplit 1 + acceleration/energy drift too large 6.77557669287654 + 11.7203403780680 split increased to 2 itime 424789 + itsplit 1 + acceleration/energy drift too large 6.67864530937421 + 15.0201601055552 split increased to 2 itime 425807 + itsplit 1 + acceleration/energy drift too large 13.0055327152632 + 59.5242048564932 split increased to 2 itime 426985 + itsplit 1 + acceleration/energy drift too large 5.15428566462765 + 12.0208256412313 split increased to 2 itime 428728 + itsplit 1 + acceleration/energy drift too large 7.01753510334590 + 15.0180223733977 split increased to 2 itime 428868 + itsplit 1 + acceleration/energy drift too large 2.00735605505804 + 10.3993859596679 split increased to 2 itime 429205 + itsplit 1 + acceleration/energy drift too large 2.42686834445895 + 10.7823677336617 split increased to 2 itime 429226 + itsplit 1 + acceleration/energy drift too large 6.76339456747942 + 18.2855517075347 split increased to 2 itime 429899 + itsplit 1 + acceleration/energy drift too large 5.89370347178475 + 15.5252911036163 split increased to 2 itime 430224 + itsplit 1 + acceleration/energy drift too large 7.49769374419002 + 16.1976148375521 split increased to 2 itime 431569 + itsplit 1 + acceleration/energy drift too large 8.33451285589400 + 29.6991530581130 split increased to 2 itime 431716 + itsplit 1 + acceleration/energy drift too large 3.11895284735754 + 12.1790966817118 split increased to 2 itime 431991 + itsplit 1 + acceleration/energy drift too large 3.25842132481948 + 10.0582037370615 split increased to 2 itime 434652 + itsplit 1 + acceleration/energy drift too large 2.56536024357935 + 12.0519756178925 split increased to 2 itime 434705 + itsplit 1 + acceleration/energy drift too large 5.06132548527185 + 11.2137881877144 split increased to 2 itime 435784 + itsplit 1 + acceleration/energy drift too large 6.46011376470260 + 11.2878471466502 split increased to 2 itime 437758 + itsplit 1 + acceleration/energy drift too large 11.5305292452299 + 49.4421783234234 split increased to 2 itime 439919 + itsplit 1 + acceleration/energy drift too large 2.54334219640000 + 13.8911351515009 split increased to 2 itime 440450 + itsplit 1 + acceleration/energy drift too large 6.47803397387980 + 13.3782234629562 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itsplit 1 + acceleration/energy drift too large 2.84717580365560 + 13.3338062231055 split increased to 2 itime 451344 + itsplit 1 + acceleration/energy drift too large 6.53496034922295 + 23.4224552430336 split increased to 2 itime 456187 + itsplit 1 + acceleration/energy drift too large 10.8223869000913 + 46.0998259754122 split increased to 2 itime 456219 + itsplit 1 + acceleration/energy drift too large 9.05800171434478 + 24.5533916172957 split increased to 2 itime 456220 + itsplit 1 + acceleration/energy drift too large 6.98022300835744 + 10.5151615087493 split increased to 2 itime 458047 + itsplit 1 + acceleration/energy drift too large 3.22952251794244 + 14.6666785180698 split increased to 2 itime 459783 + itsplit 1 + acceleration/energy drift too large 5.08610829987051 + 16.7305754119654 split increased to 2 itime 459969 + itsplit 1 + acceleration/energy drift too large 9.03336893437839 + 32.5552015275535 split increased to 2 itime 461706 + itsplit 1 + acceleration/energy drift too large 4.38987290659001 + 13.8782102650910 split increased to 2 itime 463530 + itsplit 1 + acceleration/energy drift too large 5.56792075487349 + 15.4081565344206 split increased to 2 itime 464526 + itsplit 1 + acceleration/energy drift too large 1.57938941559875 + 10.4000130077012 split increased to 2 itime 467432 + itsplit 1 + acceleration/energy drift too large 4.02218979759936 + 17.8373362680731 split increased to 2 itime 467677 + itsplit 1 + acceleration/energy drift too large 2.93611195973004 + 17.3147369982774 split increased to 2 itime 469752 + itsplit 1 + acceleration/energy drift too large 6.10339981016732 + 34.7896579361408 split increased to 2 itime 470343 + itsplit 1 + acceleration/energy drift too large 2.07045075058228 + 11.6413330581279 split increased to 2 itime 471908 + itsplit 1 + acceleration/energy drift too large 5.71871905410160 + 11.7973344973346 split increased to 2 itime 475703 + itsplit 1 + acceleration/energy drift too large 5.81104046904419 + 19.0598216148415 split increased to 2 itime 476263 + itsplit 1 + acceleration/energy drift too large 5.67582978556354 + 17.8118463433026 split increased to 2 itime 476390 + itsplit 1 + acceleration/energy drift too large 8.20716199790574 + 26.2250206490195 split increased to 2 itime 476562 + itsplit 1 + acceleration/energy drift too large 3.66865568191677 + 28.7286552544631 split increased to 2 itime 480471 + itsplit 1 + acceleration/energy drift too large 6.42094430857595 + 13.1522655015291 split increased to 2 itime 480477 + itsplit 1 + acceleration/energy drift too large 4.56688938353352 + 14.5740987781829 split increased to 2 itime 480734 + itsplit 1 + acceleration/energy drift too large 4.30061287186294 + 11.3851892861480 split increased to 2 itime 481361 + itsplit 1 + acceleration/energy drift too large 4.81164468344592 + 11.2977539756074 split increased to 2 itime 482218 + itsplit 1 + acceleration/energy drift too large 9.90747964226330 + 40.2911247018145 split increased to 2 itime 484028 + itsplit 1 + acceleration/energy drift too large 5.52113558089930 + 10.5194499007643 split increased to 2 itime 485293 + itsplit 1 + acceleration/energy drift too large 3.90351238680118 + 11.0921088922159 split increased to 2 itime 486607 + itsplit 1 + acceleration/energy drift too large 5.21057653462459 + 12.6393749676376 split increased to 2 itime 488058 + itsplit 1 + acceleration/energy drift too large 5.19254758097551 + 10.7224223882935 split increased to 2 itime 492252 + itsplit 1 + acceleration/energy drift too large 4.52008522716347 + 10.9151527128839 split increased to 2 itime 493361 + itsplit 1 + acceleration/energy drift too large 2.16416248486495 + 15.8896317099426 split increased to 2 itime 496202 + itsplit 1 + acceleration/energy drift too large 2.72458895720319 + 18.3836922548061 split increased to 2 itime 497981 + itsplit 1 + acceleration/energy drift too large 3.41906573308947 + 10.2645353622115 split increased to 2 itime 503248 + itsplit 1 + acceleration/energy drift too large 6.69371168503101 + 16.8461479648699 split increased to 2 itime 503933 + itsplit 1 + acceleration/energy drift too large 4.14211739082801 + 22.3050397919116 split increased to 2 itime 504562 + itsplit 1 + acceleration/energy drift too large 7.39213473601675 + 21.3763430472105 split increased to 2 itime 504851 + itsplit 1 + acceleration/energy drift too large 7.33039121595122 + 23.0656690814129 split increased to 2 itime 507232 + itsplit 1 + acceleration/energy drift too large 10.2431569369179 + 46.1533399973899 split increased to 2 itime 507407 + itsplit 1 + acceleration/energy drift too large 7.07827405227765 + 22.6497584812776 split increased to 2 itime 508601 + itsplit 1 + acceleration/energy drift too large 10.4852393499903 + 54.9995445395901 split increased to 2 itime 508818 + itsplit 1 + acceleration/energy drift too large 6.05488757860226 + 13.6286088000340 split increased to 2 itime 509551 + itsplit 1 + acceleration/energy drift too large 7.59635603349459 + 21.5942633828701 split increased to 2 itime 509660 + itsplit 1 + acceleration/energy drift too large 6.49705715277172 + 30.3706894722819 split increased to 2 itime 514302 + itsplit 1 + acceleration/energy drift too large 4.57350201054096 + 22.5140728505835 split increased to 2 itime 515780 + itsplit 1 + acceleration/energy drift too large 5.82433734690476 + 13.1339936823973 split increased to 2 itime 517938 + itsplit 1 + acceleration/energy drift too large 4.97645937357232 + 20.2535636062279 split increased to 2 itime 518574 + itsplit 1 + acceleration/energy drift too large 3.22279317991516 + 11.2889326901457 split increased to 2 itime 518575 + itsplit 1 + acceleration/energy drift too large 8.75388385436261 + 40.0655232050124 split increased to 2 itime 523001 + itsplit 1 + acceleration/energy drift too large 10.0439711257551 + 43.9375670815587 split increased to 2 itime 523587 + itsplit 1 + acceleration/energy drift too large 11.3512708948102 + 49.1896770270554 split increased to 2 itime 524370 + itsplit 1 + acceleration/energy drift too large 5.58824915829014 + 16.3744572529610 split increased to 2 itime 524899 + itsplit 1 + acceleration/energy drift too large 11.3060680577940 + 83.8596318679407 split increased to 2 itime 525157 + itsplit 1 + acceleration/energy drift too large 3.89614664482194 + 15.3382626761790 split increased to 2 itime 526391 + itsplit 1 + acceleration/energy drift too large 8.14473582952166 + 26.7271406129232 split increased to 2 itime 528094 + itsplit 1 + acceleration/energy drift too large 6.84264698705353 + 19.1325534630367 split increased to 2 itime 528785 + itsplit 1 + acceleration/energy drift too large 3.39481087736576 + 10.0936677164145 split increased to 2 itime 529560 + itsplit 1 + acceleration/energy drift too large 4.43645816208373 + 16.9359558104173 split increased to 2 itime 532778 + itsplit 1 + acceleration/energy drift too large 8.63232306183619 + 38.2164674446231 split increased to 2 itime 533247 + itsplit 1 + acceleration/energy drift too large 5.055666548451021E-002 + 10.9262186524795 split increased to 2 itime 533248 + itsplit 1 + acceleration/energy drift too large 9.10560049858067 + 38.3484937521899 split increased to 2 itime 534471 + itsplit 1 + acceleration/energy drift too large 4.51137845766387 + 10.7978131820233 split increased to 2 itime 534609 + itsplit 1 + acceleration/energy drift too large 4.94963068623940 + 17.2118625047518 split increased to 2 itime 534735 + itsplit 1 + acceleration/energy drift too large 4.85819625214256 + 11.0618576007033 split increased to 2 itime 534745 + itsplit 1 + acceleration/energy drift too large 5.64094626166764 + 16.0842009408589 split increased to 2 itime 537041 + itsplit 1 + acceleration/energy drift too large 4.49860409084609 + 12.3338003589542 split increased to 2 itime 537219 + itsplit 1 + acceleration/energy drift too large 5.45058791877924 + 16.0778047514535 split increased to 2 itime 537282 + itsplit 1 + acceleration/energy drift too large 6.20675385072081 + 17.7515713590055 split increased to 2 itime 537802 + itsplit 1 + acceleration/energy drift too large 7.33169580540201 + 16.9346647244492 split increased to 2 itime 538334 + itsplit 1 + acceleration/energy drift too large 4.48357047026406 + 12.5282597387372 split increased to 2 itime 539076 + itsplit 1 + acceleration/energy drift too large 4.24425112610360 + 15.4029742833344 split increased to 2 itime 539662 + itsplit 1 + acceleration/energy drift too large 3.85132006496527 + 11.1177596032674 split increased to 2 itime 540010 + itsplit 1 + acceleration/energy drift too large 4.22772393000225 + 10.9072871411161 split increased to 2 itime 540198 + itsplit 1 + acceleration/energy drift too large 5.08918294540223 + 18.0390181418046 split increased to 2 itime 541276 + itsplit 1 + acceleration/energy drift too large 3.99129422101168 + 14.0939344620137 split increased to 2 itime 541796 + itsplit 1 + acceleration/energy drift too large 6.67906268276333 + 30.4102841323405 split increased to 2 itime 541828 + itsplit 1 + acceleration/energy drift too large 4.86589503539441 + 12.9533104588982 split increased to 2 itime 544432 + itsplit 1 + acceleration/energy drift too large 10.9287126946983 + 58.1815668128303 split increased to 2 itime 545921 + itsplit 1 + acceleration/energy drift too large 2.99008300194538 + 16.1475295054187 split increased to 4 itime 545921 + itsplit 1 + acceleration/energy drift too large 4.08382607827265 + 11.7508311268101 split increased to 2 itime 546210 + itsplit 1 + acceleration/energy drift too large 3.88344737055472 + 10.8492716939645 split increased to 2 itime 548550 + itsplit 1 + acceleration/energy drift too large 4.49066537688290 + 12.9099442315336 split increased to 2 itime 548892 + itsplit 1 + acceleration/energy drift too large 4.45386442744421 + 13.8468870735363 split increased to 2 itime 549303 + itsplit 1 + acceleration/energy drift too large 3.31730568916657 + 10.3790636794655 split increased to 2 itime 550105 + itsplit 1 + acceleration/energy drift too large 2.24068243956174 + 14.9095399268778 split increased to 2 itime 550295 + itsplit 1 + acceleration/energy drift too large 2.97347879630164 + 23.8912499660747 split increased to 2 itime 550993 + itsplit 1 + acceleration/energy drift too large 3.61001624452162 + 11.9334660469426 split increased to 2 itime 551135 + itsplit 1 + acceleration/energy drift too large 5.10812701940104 + 26.3706339378650 split increased to 2 itime 551516 + itsplit 1 + acceleration/energy drift too large 6.38566835610844 + 19.9597888277709 split increased to 2 itime 552134 + itsplit 1 + acceleration/energy drift too large 9.40387684722186 + 32.0312443517131 split increased to 2 itime 553052 + itsplit 1 + acceleration/energy drift too large 6.24567124291099 + 16.4632522577758 split increased to 2 itime 554849 + itsplit 1 + acceleration/energy drift too large 4.84641178356659 + 10.5161252163421 split increased to 2 itime 555574 + itsplit 1 + acceleration/energy drift too large 3.24489604469434 + 16.5042304881180 split increased to 2 itime 558279 + itsplit 1 + acceleration/energy drift too large 2.93727361774899 + 12.6707500665773 split increased to 2 itime 558441 + itsplit 1 + acceleration/energy drift too large 6.51927066212892 + 21.0636828079112 split increased to 2 itime 559050 + itsplit 1 + acceleration/energy drift too large 1.96573462447130 + 10.0468801842775 split increased to 2 itime 560037 + itsplit 1 + acceleration/energy drift too large 5.89816472134185 + 12.9244151313374 split increased to 2 itime 561811 + itsplit 1 + acceleration/energy drift too large 6.94140347041544 + 33.5422444065151 split increased to 2 itime 562112 + itsplit 1 + acceleration/energy drift too large 3.59786451337863 + 10.3997400707501 split increased to 2 itime 562210 + itsplit 1 + acceleration/energy drift too large 5.45108150825801 + 22.5107286868833 split increased to 2 itime 562422 + itsplit 1 + acceleration/energy drift too large 4.71246089177303 + 10.3864786596568 split increased to 2 itime 565734 + itsplit 1 + acceleration/energy drift too large 2.83812068420686 + 11.1073110983372 split increased to 2 itime 566449 + itsplit 1 + acceleration/energy drift too large 3.19437178703593 + 12.7316582580724 split increased to 2 itime 571460 + itsplit 1 + acceleration/energy drift too large 5.57178213773500 + 14.0014033556218 split increased to 2 itime 573258 + itsplit 1 + acceleration/energy drift too large 5.94921039391360 + 17.6287186003552 split increased to 2 itime 573775 + itsplit 1 + acceleration/energy drift too large 5.12483864044530 + 14.1888979531081 split increased to 2 itime 580143 + itsplit 1 + acceleration/energy drift too large 9.75452489017351 + 43.7545727914143 split increased to 2 itime 581987 + itsplit 1 + acceleration/energy drift too large 2.13213301868248 + 14.1543069708592 split increased to 2 itime 582123 + itsplit 1 + acceleration/energy drift too large 1.90694063391270 + 11.1155637123618 split increased to 2 itime 582812 + itsplit 1 + acceleration/energy drift too large 2.28046693903680 + 19.0830230448184 split increased to 2 itime 584504 + itsplit 1 + acceleration/energy drift too large 2.27987242932846 + 13.4370586181746 split increased to 2 itime 584606 + itsplit 1 + acceleration/energy drift too large 2.28853411965230 + 11.2894972526156 split increased to 2 itime 586070 + itsplit 1 + acceleration/energy drift too large 5.01244477485569 + 12.7416895940645 split increased to 2 itime 586233 + itsplit 1 + acceleration/energy drift too large 5.94493704720711 + 14.5419242771078 split increased to 2 itime 586255 + itsplit 1 + acceleration/energy drift too large 7.04259723273471 + 26.0538708363589 split increased to 2 itime 586479 + itsplit 1 + acceleration/energy drift too large 5.33830722447435 + 18.3039750523723 split increased to 2 itime 586577 + itsplit 1 + acceleration/energy drift too large 6.40405362434488 + 18.4931151649515 split increased to 2 itime 587033 + itsplit 1 + acceleration/energy drift too large 6.62973053378388 + 12.6411811476638 split increased to 2 itime 589124 + itsplit 1 + acceleration/energy drift too large 6.35170977928105 + 23.7824991683348 split increased to 2 itime 589680 + itsplit 1 + acceleration/energy drift too large 4.62082447817493 + 12.7184072238518 split increased to 2 itime 591351 + itsplit 1 + acceleration/energy drift too large 6.66345458607928 + 28.0762087266372 split increased to 2 itime 593312 + itsplit 1 + acceleration/energy drift too large 9.93380300708117 + 64.1186564418890 split increased to 2 itime 595463 + itsplit 1 + acceleration/energy drift too large 2.06233556898257 + 12.1189081443486 split increased to 4 itime 595463 + itsplit 2 + acceleration/energy drift too large 4.51389731791965 + 18.6327334554419 split increased to 2 itime 597576 + itsplit 1 + acceleration/energy drift too large 8.66296678329633 + 35.1023005551745 split increased to 2 itime 599967 + itsplit 1 + acceleration/energy drift too large 6.22670762486737 + 24.6607257524336 split increased to 2 itime 600148 + itsplit 1 + acceleration/energy drift too large 4.41735548880647 + 25.3285003442452 split increased to 2 itime 602648 + itsplit 1 + acceleration/energy drift too large 7.13287128329349 + 50.6044952973082 split increased to 2 itime 602740 + itsplit 1 + acceleration/energy drift too large 3.50629780707618 + 10.4452057038452 split increased to 2 itime 604727 + itsplit 1 + acceleration/energy drift too large 3.19205979786798 + 20.6951878926501 split increased to 2 itime 604960 + itsplit 1 + acceleration/energy drift too large 4.22404696110922 + 10.8517614659838 split increased to 2 itime 609053 + itsplit 1 + acceleration/energy drift too large 4.46947791145912 + 11.9145164725292 split increased to 2 itime 609656 + itsplit 1 + acceleration/energy drift too large 4.60051436364411 + 24.4481743825529 split increased to 2 itime 610114 + itsplit 1 + acceleration/energy drift too large 2.83111516086021 + 16.9093130937426 split increased to 2 itime 611269 + itsplit 1 + acceleration/energy drift too large 2.68496263556314 + 18.3769057588398 split increased to 2 itime 612240 + itsplit 1 + acceleration/energy drift too large 16.4678944959085 + 117.118140081494 split increased to 2 itime 614448 + itsplit 1 + acceleration/energy drift too large 7.80203625192063 + 24.7191978267680 split increased to 2 itime 615299 + itsplit 1 + acceleration/energy drift too large 4.70153987187352 + 22.5221416335726 split increased to 2 itime 615727 + itsplit 1 + acceleration/energy drift too large 9.28336938075104 + 40.1379687924878 split increased to 2 itime 615787 + itsplit 1 + acceleration/energy drift too large 7.07392667954557 + 23.1130463696818 split increased to 2 itime 617425 + itsplit 1 + acceleration/energy drift too large 5.05694842371174 + 19.4185824062575 split increased to 2 itime 619213 + itsplit 1 + acceleration/energy drift too large 11.7979126304661 + 66.9390627838922 split increased to 2 itime 620173 + itsplit 1 + acceleration/energy drift too large 9.89015343634683 + 44.8992412857059 split increased to 2 itime 621754 + itsplit 1 + acceleration/energy drift too large 3.09950682670740 + 12.0337066594572 split increased to 2 itime 621755 + itsplit 1 + acceleration/energy drift too large 5.15478749734417 + 13.5752243905525 split increased to 2 itime 621940 + itsplit 1 + acceleration/energy drift too large 3.88376174777984 + 10.3320361829455 split increased to 2 itime 622790 + itsplit 1 + acceleration/energy drift too large 6.33289568830547 + 19.2482182257813 split increased to 2 itime 625205 + itsplit 1 + acceleration/energy drift too large 13.8834082174728 + 86.6316985978088 split increased to 2 itime 628528 + itsplit 1 + acceleration/energy drift too large 4.01506166189822 + 18.6376135069992 split increased to 2 itime 629437 + itsplit 1 + acceleration/energy drift too large 5.03568692193710 + 11.3060590946220 split increased to 2 itime 630895 + itsplit 1 + acceleration/energy drift too large 3.87633146470932 + 14.9687387270214 split increased to 2 itime 635689 + itsplit 1 + acceleration/energy drift too large 3.35881592696940 + 11.9301591965015 split increased to 2 itime 641399 + itsplit 1 + acceleration/energy drift too large 3.46717348834843 + 10.1905963012392 split increased to 2 itime 646273 + itsplit 1 + acceleration/energy drift too large 6.81516663193007 + 23.5042524086737 split increased to 2 itime 648806 + itsplit 1 + acceleration/energy drift too large 5.52220484353653 + 13.0241997167001 split increased to 2 itime 652488 + itsplit 1 + acceleration/energy drift too large 4.21430323874029 + 11.5147711904133 split increased to 2 itime 652590 + itsplit 1 + acceleration/energy drift too large 3.47337252925756 + 12.2686554550512 split increased to 2 itime 654104 + itsplit 1 + acceleration/energy drift too large 5.01063678004725 + 20.7005552327546 split increased to 2 itime 655625 + itsplit 1 + acceleration/energy drift too large 5.69775774703206 + 15.6279810007705 split increased to 2 itime 657924 + itsplit 1 + acceleration/energy drift too large 7.19215275073303 + 48.3452824011950 split increased to 2 itime 659426 + itsplit 1 + acceleration/energy drift too large 6.77702445476769 + 38.0581608381588 split increased to 2 itime 659520 + itsplit 1 + acceleration/energy drift too large 2.71103939570005 + 15.6514123186699 split increased to 2 itime 660586 + itsplit 1 + acceleration/energy drift too large 3.90261656755874 + 10.4720466314366 split increased to 2 itime 660866 + itsplit 1 + acceleration/energy drift too large 5.38520423848969 + 21.2381389873725 split increased to 2 itime 661636 + itsplit 1 + acceleration/energy drift too large 3.96486758774944 + 19.6358697484813 split increased to 2 itime 663593 + itsplit 1 + acceleration/energy drift too large 5.75973737227517 + 33.3069314295337 split increased to 2 itime 663726 + itsplit 1 + acceleration/energy drift too large 10.8589966608435 + 69.1159825166425 split increased to 2 itime 666422 + itsplit 1 + acceleration/energy drift too large 3.04007691589395 + 19.1075238136597 split increased to 2 itime 667082 + itsplit 1 + acceleration/energy drift too large 2.56404412746903 + 11.4231132774335 split increased to 2 itime 667129 + itsplit 1 + acceleration/energy drift too large 6.21282932139786 + 25.0796567123765 split increased to 2 itime 667289 + itsplit 1 + acceleration/energy drift too large 3.59718029671366 + 15.4391700456396 split increased to 2 itime 669991 + itsplit 1 + acceleration/energy drift too large 8.16222152845268 + 26.2385639868438 split increased to 2 itime 670759 + itsplit 1 + acceleration/energy drift too large 6.17059963122513 + 13.9408109637260 split increased to 2 itime 672357 + itsplit 1 + acceleration/energy drift too large 3.70683255014061 + 10.3877596101640 split increased to 2 itime 673146 + itsplit 1 + acceleration/energy drift too large 1.44477504262835 + 13.1453188285003 split increased to 2 itime 673721 + itsplit 1 + acceleration/energy drift too large 7.87454393994737 + 17.9160998621383 split increased to 2 itime 674269 + itsplit 1 + acceleration/energy drift too large 2.04397464412251 + 10.7351974904850 split increased to 2 itime 674481 + itsplit 1 + acceleration/energy drift too large 5.33836915335360 + 12.7705005736201 split increased to 2 itime 678458 + itsplit 1 + acceleration/energy drift too large 6.19025327143909 + 15.3789976053702 split increased to 2 itime 682638 + itsplit 1 + acceleration/energy drift too large 4.69617327618129 + 14.5159463023815 split increased to 2 itime 683583 + itsplit 1 + acceleration/energy drift too large 2.84234321860660 + 10.7015198026711 split increased to 2 itime 685505 + itsplit 1 + acceleration/energy drift too large 8.86597611592775 + 39.5273602799915 split increased to 2 itime 687253 + itsplit 1 + acceleration/energy drift too large 4.60818112787137 + 17.9108369878649 split increased to 2 itime 687254 + itsplit 1 + acceleration/energy drift too large 2.36587866841438 + 10.2887998098936 split increased to 2 itime 688540 + itsplit 1 + acceleration/energy drift too large 9.48587555052924 + 42.1105375050758 split increased to 2 itime 689014 + itsplit 1 + acceleration/energy drift too large 3.76075404878276 + 10.9912003652491 split increased to 2 itime 689768 + itsplit 1 + acceleration/energy drift too large 5.17920720779902 + 14.5443679448184 split increased to 2 itime 690319 + itsplit 1 + acceleration/energy drift too large 3.60950068704991 + 10.1694629808744 split increased to 2 itime 691627 + itsplit 1 + acceleration/energy drift too large 1.62161155740913 + 13.5612136564104 split increased to 2 itime 693059 + itsplit 1 + acceleration/energy drift too large 4.84139652270264 + 12.1179565198224 split increased to 2 itime 694159 + itsplit 1 + acceleration/energy drift too large 8.13396757319680 + 21.1536703871885 split increased to 2 itime 694863 + itsplit 1 + acceleration/energy drift too large 2.38198150653194 + 10.3990318160251 split increased to 2 itime 696200 + itsplit 1 + acceleration/energy drift too large 9.26995013638583 + 42.1999809263165 split increased to 2 itime 696664 + itsplit 1 + acceleration/energy drift too large 6.21255209749355 + 11.1244837622348 split increased to 2 itime 698630 + itsplit 1 + acceleration/energy drift too large 2.96611634267181 + 22.3915567204658 split increased to 2 itime 699296 + itsplit 1 + acceleration/energy drift too large 5.62899356643059 + 10.0128305286741 split increased to 2 itime 699861 + itsplit 1 + acceleration/energy drift too large 14.7813455342094 + 102.552940429602 split increased to 2 itime 700877 + itsplit 1 + acceleration/energy drift too large 5.13987211594914 + 18.2074909952504 split increased to 2 itime 701284 + itsplit 1 + acceleration/energy drift too large 2.63989716754475 + 13.5030312990907 split increased to 2 itime 701978 + itsplit 1 + acceleration/energy drift too large 8.45157521787285 + 39.2402774859811 split increased to 2 itime 703467 + itsplit 1 + acceleration/energy drift too large 5.87835276718400 + 15.4848803447639 split increased to 2 itime 705311 + itsplit 1 + acceleration/energy drift too large 8.59487362533374 + 40.0574460298510 split increased to 2 itime 706576 + itsplit 1 + acceleration/energy drift too large 6.17860148296377 + 12.0886801384891 split increased to 2 itime 706577 + itsplit 1 + acceleration/energy drift too large 4.42764792595515 + 21.1540752853535 split increased to 2 itime 709794 + itsplit 1 + acceleration/energy drift too large 2.19865157914059 + 11.9447603425839 split increased to 2 itime 712863 + itsplit 1 + acceleration/energy drift too large 10.8917540391073 + 53.5063683737832 split increased to 2 itime 715115 + itsplit 1 + acceleration/energy drift too large 2.44273963452244 + 11.2038547655533 split increased to 4 itime 715115 + itsplit 1 + acceleration/energy drift too large 3.61592384650883 + 18.7769613058861 split increased to 2 itime 718555 + itsplit 1 + acceleration/energy drift too large 4.45227956376259 + 14.4308784573697 split increased to 2 itime 719123 + itsplit 1 + acceleration/energy drift too large 4.51332977989247 + 13.0441311058541 split increased to 2 itime 720623 + itsplit 1 + acceleration/energy drift too large 2.76881832213572 + 16.4560828667511 split increased to 2 itime 725804 + itsplit 1 + acceleration/energy drift too large 6.03947035177120 + 15.0374095977839 split increased to 2 itime 729804 + itsplit 1 + acceleration/energy drift too large 6.39575858373880 + 12.1616948307870 split increased to 2 itime 730698 + itsplit 1 + acceleration/energy drift too large 9.40058123931624 + 45.5270232618124 split increased to 2 itime 730931 + itsplit 1 + acceleration/energy drift too large 2.16592020136941 + 13.5203890491128 split increased to 2 itime 732082 + itsplit 1 + acceleration/energy drift too large 6.08617308856558 + 14.1686900838984 split increased to 2 itime 733353 + itsplit 1 + acceleration/energy drift too large 3.47419181197777 + 27.3811461113175 split increased to 2 itime 733894 + itsplit 1 + acceleration/energy drift too large 4.47376385941116 + 11.8760548621257 split increased to 2 itime 734418 + itsplit 1 + acceleration/energy drift too large 5.20183388235567 + 23.8687322130128 split increased to 2 itime 735847 + itsplit 1 + acceleration/energy drift too large 5.95492888583483 + 18.4923259584344 split increased to 2 itime 737872 + itsplit 1 + acceleration/energy drift too large 7.13533203322681 + 19.0900495554656 split increased to 2 itime 738018 + itsplit 1 + acceleration/energy drift too large 5.32976794794026 + 13.5740389032574 split increased to 2 itime 738191 + itsplit 1 + acceleration/energy drift too large 13.5424817524953 + 96.2669024718867 split increased to 2 itime 740985 + itsplit 1 + acceleration/energy drift too large 4.36822396427246 + 12.5705835615521 split increased to 2 itime 741768 + itsplit 1 + acceleration/energy drift too large 4.58549164485273 + 12.4829357824990 split increased to 2 itime 743414 + itsplit 1 + acceleration/energy drift too large 6.50149963894568 + 24.4869615255389 split increased to 2 itime 743587 + itsplit 1 + acceleration/energy drift too large 6.64789121471068 + 16.9974644569536 split increased to 2 itime 743896 + itsplit 1 + acceleration/energy drift too large 2.54769812355662 + 10.6537395884404 split increased to 2 itime 744087 + itsplit 1 + acceleration/energy drift too large 6.80263626628618 + 24.2704045399252 split increased to 2 itime 744121 + itsplit 1 + acceleration/energy drift too large 2.48419346125231 + 15.6446706771809 split increased to 2 itime 748559 + itsplit 1 + acceleration/energy drift too large 2.94391927056618 + 20.4709424905247 split increased to 2 itime 748703 + itsplit 1 + acceleration/energy drift too large 2.16199293646186 + 14.5706069887196 split increased to 2 itime 748977 + itsplit 1 + acceleration/energy drift too large 4.18542713887488 + 11.4320327586917 split increased to 2 itime 750959 + itsplit 1 + acceleration/energy drift too large 6.08245663474686 + 10.1258031751141 split increased to 2 itime 751008 + itsplit 1 + acceleration/energy drift too large 7.37774082510168 + 16.3239112358908 split increased to 2 itime 752111 + itsplit 1 + acceleration/energy drift too large 2.58674352989703 + 18.8538396795283 split increased to 2 itime 752856 + itsplit 1 + acceleration/energy drift too large 3.59486938870533 + 10.6278209385700 split increased to 2 itime 755098 + itsplit 1 + acceleration/energy drift too large 10.0178999052302 + 54.2043295146187 split increased to 2 itime 759576 + itsplit 1 + acceleration/energy drift too large 2.84068353682907 + 18.2401984034266 split increased to 2 itime 760103 + itsplit 1 + acceleration/energy drift too large 5.64867445418284 + 37.3647295177565 split increased to 2 itime 762855 + itsplit 1 + acceleration/energy drift too large 4.05099785550027 + 22.1118692284689 split increased to 2 itime 762983 + itsplit 1 + acceleration/energy drift too large 4.56173392777986 + 11.3318274636071 split increased to 2 itime 764905 + itsplit 1 + acceleration/energy drift too large 8.18645713890562 + 32.4070464377134 split increased to 2 itime 766068 + itsplit 1 + acceleration/energy drift too large 9.27935055759803 + 21.9205129731829 split increased to 2 itime 766069 + itsplit 1 + acceleration/energy drift too large 3.22280912424156 + 19.5755949090645 split increased to 2 itime 766815 + itsplit 1 + acceleration/energy drift too large 5.63699655174223 + 21.3908620376216 split increased to 2 itime 768133 + itsplit 1 + acceleration/energy drift too large 7.03655957725787 + 12.9584214864543 split increased to 2 itime 768462 + itsplit 1 + acceleration/energy drift too large 5.24564417292925 + 10.2298043426520 split increased to 2 itime 770382 + itsplit 1 + acceleration/energy drift too large 7.06786834786599 + 14.4856221096739 split increased to 2 itime 774768 + itsplit 1 + acceleration/energy drift too large 11.5221186357143 + 52.0444954403911 split increased to 2 itime 775399 + itsplit 1 + acceleration/energy drift too large 2.33339734902814 + 16.3265060412773 split increased to 2 itime 776269 + itsplit 1 + acceleration/energy drift too large 6.36192114794392 + 16.3195816401669 split increased to 2 itime 777848 + itsplit 1 + acceleration/energy drift too large 5.81569202466495 + 14.8965092022293 split increased to 2 itime 782098 + itsplit 1 + acceleration/energy drift too large 5.55022236022958 + 11.3094285455244 split increased to 2 itime 783489 + itsplit 1 + acceleration/energy drift too large 6.92538595237031 + 11.9076402595168 split increased to 2 itime 787634 + itsplit 1 + acceleration/energy drift too large 3.84650759901633 + 12.7473061366167 split increased to 2 itime 787962 + itsplit 1 + acceleration/energy drift too large 1.94752644639281 + 14.2456555825860 split increased to 2 itime 791593 + itsplit 1 + acceleration/energy drift too large 4.77473597223634 + 19.4316108484124 split increased to 2 itime 792413 + itsplit 1 + acceleration/energy drift too large 7.92244618931092 + 20.7037289773606 split increased to 2 itime 792996 + itsplit 1 + acceleration/energy drift too large 2.48181987415592 + 15.0434416089257 split increased to 2 itime 793328 + itsplit 1 + acceleration/energy drift too large 5.51430336006147 + 13.3096557710950 split increased to 2 itime 793915 + itsplit 1 + acceleration/energy drift too large 5.59744960421550 + 10.9762111088988 split increased to 2 itime 794965 + itsplit 1 + acceleration/energy drift too large 5.16636039728791 + 17.6876472944328 split increased to 2 itime 795656 + itsplit 1 + acceleration/energy drift too large 8.38550699892432 + 14.9127757089678 split increased to 2 itime 795686 + itsplit 1 + acceleration/energy drift too large 4.80155761055695 + 15.6853305286671 split increased to 2 itime 797835 + itsplit 1 + acceleration/energy drift too large 5.54052045925757 + 13.4993690723902 split increased to 2 itime 798660 + itsplit 1 + acceleration/energy drift too large 3.42718799872309 + 10.6278628232532 split increased to 2 itime 799942 + itsplit 1 + acceleration/energy drift too large 3.28427189251596 + 19.5614461977517 split increased to 2 itime 800181 + itsplit 1 + acceleration/energy drift too large 4.27396840722142 + 14.6790582037895 split increased to 2 itime 801620 + itsplit 1 + acceleration/energy drift too large 4.09838285427443 + 16.2415563287238 split increased to 2 itime 802056 + itsplit 1 + acceleration/energy drift too large 5.72003347190984 + 14.5568894531904 split increased to 2 itime 804020 + itsplit 1 + acceleration/energy drift too large 3.17940191623351 + 10.8656333248194 split increased to 2 itime 806938 + itsplit 1 + acceleration/energy drift too large 6.86320636225699 + 18.8646288909512 split increased to 2 itime 809415 + itsplit 1 + acceleration/energy drift too large 4.86817865760840 + 17.7011128501237 split increased to 2 itime 810864 + itsplit 1 + acceleration/energy drift too large 5.18693311123173 + 28.4313302181081 split increased to 2 itime 811345 + itsplit 1 + acceleration/energy drift too large 7.74403516765450 + 18.2904318967319 split increased to 2 itime 812362 + itsplit 1 + acceleration/energy drift too large 5.14145961333080 + 13.6013377343980 split increased to 2 itime 813899 + itsplit 1 + acceleration/energy drift too large 5.51129702501459 + 18.0447717229287 split increased to 2 itime 815317 + itsplit 1 + acceleration/energy drift too large 4.91896779658491 + 16.5390328059426 split increased to 2 itime 815608 + itsplit 1 + acceleration/energy drift too large 6.80197669886359 + 16.8256173428524 split increased to 2 itime 818300 + itsplit 1 + acceleration/energy drift too large 5.70909269101206 + 17.3514358233144 split increased to 2 itime 819076 + itsplit 1 + acceleration/energy drift too large 13.1212474589210 + 60.5616413175712 split increased to 2 itime 819253 + itsplit 1 + acceleration/energy drift too large 2.65644455648300 + 10.5543027620587 split increased to 4 itime 819253 + itsplit 1 + acceleration/energy drift too large 5.13359039497237 + 13.3078927538583 split increased to 2 itime 820705 + itsplit 1 + acceleration/energy drift too large 6.54725644318530 + 21.2279397688790 split increased to 2 itime 822189 + itsplit 1 + acceleration/energy drift too large 2.02532649266748 + 12.4571913854744 split increased to 2 itime 822333 + itsplit 1 + acceleration/energy drift too large 2.48677068440528 + 12.6181503405053 split increased to 2 itime 822919 + itsplit 1 + acceleration/energy drift too large 3.85313819283884 + 13.9379187238642 split increased to 2 itime 822933 + itsplit 1 + acceleration/energy drift too large 2.19117974595478 + 11.6495634618001 split increased to 2 itime 823500 + itsplit 1 + acceleration/energy drift too large 4.57250403995762 + 14.7693853425906 split increased to 2 itime 825227 + itsplit 1 + acceleration/energy drift too large 4.33292623036966 + 12.2184575984882 split increased to 2 itime 825750 + itsplit 1 + acceleration/energy drift too large 3.05441133626711 + 12.2853795814075 split increased to 2 itime 828448 + itsplit 1 + acceleration/energy drift too large 6.30372725542852 + 29.7019844491712 split increased to 2 itime 828616 + itsplit 1 + acceleration/energy drift too large 1.61854825556173 + 16.0829303337348 split increased to 2 itime 828617 + itsplit 1 + acceleration/energy drift too large 2.68272432512862 + 16.3066498630521 split increased to 2 itime 829437 + itsplit 1 + acceleration/energy drift too large 5.02092880926894 + 17.7838472156655 split increased to 2 itime 830602 + itsplit 1 + acceleration/energy drift too large 2.32198795434941 + 10.8482023793503 split increased to 2 itime 832942 + itsplit 1 + acceleration/energy drift too large 7.38866589134092 + 22.9957801828999 split increased to 2 itime 833807 + itsplit 1 + acceleration/energy drift too large 7.51438452395074 + 12.8627361970048 split increased to 2 itime 833994 + itsplit 1 + acceleration/energy drift too large 5.39952509720757 + 15.3684169052003 split increased to 2 itime 834565 + itsplit 1 + acceleration/energy drift too large 4.20305956280497 + 13.0354876420707 split increased to 2 itime 835166 + itsplit 1 + acceleration/energy drift too large 5.54338541214525 + 30.5400541586437 split increased to 2 itime 835403 + itsplit 1 + acceleration/energy drift too large 3.18019889181997 + 11.6434149331502 split increased to 2 itime 835423 + itsplit 1 + acceleration/energy drift too large 6.21757116717766 + 10.7618415391901 split increased to 2 itime 835898 + itsplit 1 + acceleration/energy drift too large 2.35721112795284 + 15.2574055643256 split increased to 2 itime 836519 + itsplit 1 + acceleration/energy drift too large 6.59191841928157 + 15.6747807177454 split increased to 2 itime 837148 + itsplit 1 + acceleration/energy drift too large 9.19495130973826 + 36.3507930192499 split increased to 2 itime 837239 + itsplit 1 + acceleration/energy drift too large 5.79154271358552 + 18.4740131061462 split increased to 2 itime 839652 + itsplit 1 + acceleration/energy drift too large 5.92067763542282 + 19.0033657856505 split increased to 2 itime 840232 + itsplit 1 + acceleration/energy drift too large 3.81609578176358 + 12.1967378983059 split increased to 2 itime 840719 + itsplit 1 + acceleration/energy drift too large 5.31707093136687 + 13.7543207827659 split increased to 2 itime 840755 + itsplit 1 + acceleration/energy drift too large 3.94007314424965 + 11.7986479395184 split increased to 2 itime 842164 + itsplit 1 + acceleration/energy drift too large 4.39043349972355 + 14.3761729619056 split increased to 2 itime 842226 + itsplit 1 + acceleration/energy drift too large 3.26924485357738 + 12.7771076421551 split increased to 2 itime 844559 + itsplit 1 + acceleration/energy drift too large 6.22194631370570 + 14.7490027110339 split increased to 2 itime 844795 + itsplit 1 + acceleration/energy drift too large 3.74979910758887 + 17.2222115035807 split increased to 2 itime 846945 + itsplit 1 + acceleration/energy drift too large 9.31161123251340 + 45.4804461795807 split increased to 2 itime 848271 + itsplit 1 + acceleration/energy drift too large 1.88894192378424 + 11.6171528176410 split increased to 2 itime 848272 + itsplit 1 + acceleration/energy drift too large 4.63105552872709 + 17.6920984729390 split increased to 2 itime 850634 + itsplit 1 + acceleration/energy drift too large 4.84295772521963 + 17.8501988287185 split increased to 2 itime 851752 + itsplit 1 + acceleration/energy drift too large 11.7220831091874 + 65.5786650905882 split increased to 2 itime 851855 + itsplit 1 + acceleration/energy drift too large 11.4538803310092 + 57.9054991301036 split increased to 2 itime 854403 + itsplit 1 + acceleration/energy drift too large 7.40022247712102 + 14.9395777786320 split increased to 2 itime 855264 + itsplit 1 + acceleration/energy drift too large 4.13510228152921 + 10.1147712158677 split increased to 2 itime 857556 + itsplit 1 + acceleration/energy drift too large 1.75657157746715 + 10.6953208106549 split increased to 2 itime 857783 + itsplit 1 + acceleration/energy drift too large 7.52177460085966 + 13.9942555965330 split increased to 2 itime 857851 + itsplit 1 + acceleration/energy drift too large 6.74282265723783 + 20.1194178790015 split increased to 2 itime 858045 + itsplit 1 + acceleration/energy drift too large 2.14195466447082 + 11.9175798601423 split increased to 2 itime 858300 + itsplit 1 + acceleration/energy drift too large 6.38056013758998 + 16.9025920570445 split increased to 2 itime 858649 + itsplit 1 + acceleration/energy drift too large 7.83015505276569 + 29.0058825953083 split increased to 2 itime 859212 + itsplit 1 + acceleration/energy drift too large 9.09285297468405 + 57.2930965966869 split increased to 2 itime 859948 + itsplit 1 + acceleration/energy drift too large 6.68815981730659 + 18.4023867218615 split increased to 2 itime 864724 + itsplit 1 + acceleration/energy drift too large 4.94970527721469 + 11.9092480056834 split increased to 2 itime 864798 + itsplit 1 + acceleration/energy drift too large 6.82645075248274 + 21.2089769442231 split increased to 2 itime 865678 + itsplit 1 + acceleration/energy drift too large 4.09918573479830 + 11.1842137270998 split increased to 2 itime 865925 + itsplit 1 + acceleration/energy drift too large 6.44203860798216 + 21.0878735186809 split increased to 2 itime 866736 + itsplit 1 + acceleration/energy drift too large 10.2858242059090 + 50.4210939448389 split increased to 2 itime 870403 + itsplit 1 + acceleration/energy drift too large 3.47562878181408 + 16.5360962834567 split increased to 2 itime 870404 + itsplit 1 + acceleration/energy drift too large 3.84970493204076 + 16.1512650466385 split increased to 2 itime 879680 + itsplit 1 + acceleration/energy drift too large 2.40533882139581 + 14.0752335222504 split increased to 2 itime 879822 + itsplit 1 + acceleration/energy drift too large 9.95905203668479 + 50.5583962126318 split increased to 2 itime 884612 + itsplit 1 + acceleration/energy drift too large 3.73954283291379 + 11.1983967648172 split increased to 2 itime 884885 + itsplit 1 + acceleration/energy drift too large 5.19771024608412 + 13.0525710280312 split increased to 2 itime 885403 + itsplit 1 + acceleration/energy drift too large 4.77185461482032 + 27.9505525013143 split increased to 2 itime 889868 + itsplit 1 + acceleration/energy drift too large 4.33144159119080 + 17.5022422836693 split increased to 2 itime 892364 + itsplit 1 + acceleration/energy drift too large 2.63932310708560 + 19.5924806279289 split increased to 2 itime 894499 + itsplit 1 + acceleration/energy drift too large 4.41968376645024 + 13.1840615273557 split increased to 2 itime 895474 + itsplit 1 + acceleration/energy drift too large 4.90790404444710 + 18.2524520959004 split increased to 2 itime 896798 + itsplit 1 + acceleration/energy drift too large 7.78161571848494 + 34.2009377842084 split increased to 2 itime 896876 + itsplit 1 + acceleration/energy drift too large 4.00391617663013 + 13.9932298838906 split increased to 2 itime 898714 + itsplit 1 + acceleration/energy drift too large 5.19563277395901 + 21.3245210513574 split increased to 2 itime 899281 + itsplit 1 + acceleration/energy drift too large 6.33615127618252 + 44.8122883509520 split increased to 2 itime 899284 + itsplit 1 + acceleration/energy drift too large 7.15337426199833 + 17.4386941751307 split increased to 2 itime 901216 + itsplit 1 + acceleration/energy drift too large 3.56408592649469 + 11.9799062992788 split increased to 2 itime 901251 + itsplit 1 + acceleration/energy drift too large 4.80652447401271 + 30.6911402934697 split increased to 2 itime 901470 + itsplit 1 + acceleration/energy drift too large 9.23027183631907 + 42.9608249306361 split increased to 2 itime 901890 + itsplit 1 + acceleration/energy drift too large 11.7611832523685 + 61.0890736374664 split increased to 2 itime 902480 + itsplit 1 + acceleration/energy drift too large 3.77775377675460 + 14.3903906176509 split increased to 2 itime 903114 + itsplit 1 + acceleration/energy drift too large 7.14654829510665 + 69.0423227979098 split increased to 2 itime 903313 + itsplit 1 + acceleration/energy drift too large 4.62193468372118 + 15.4070110578378 split increased to 2 itime 904222 + itsplit 1 + acceleration/energy drift too large 4.81332604569268 + 16.4550144928586 split increased to 2 itime 904488 + itsplit 1 + acceleration/energy drift too large 3.63067504919783 + 12.5999968270703 split increased to 2 itime 906372 + itsplit 1 + acceleration/energy drift too large 3.65979646968057 + 11.0690762432339 split increased to 2 itime 907136 + itsplit 1 + acceleration/energy drift too large 2.25523187412267 + 14.3896206158304 split increased to 2 itime 907137 + itsplit 1 + acceleration/energy drift too large 5.12129991416291 + 10.4822485108583 split increased to 2 itime 907180 + itsplit 1 + acceleration/energy drift too large 3.47352055950533 + 11.9283131256635 split increased to 2 itime 908903 + itsplit 1 + acceleration/energy drift too large 6.77997633360289 + 16.7922308545598 split increased to 2 itime 911465 + itsplit 1 + acceleration/energy drift too large 3.95194347702343 + 11.3833942467368 split increased to 2 itime 912346 + itsplit 1 + acceleration/energy drift too large 8.80476356218795 + 34.6800021801259 split increased to 2 itime 916081 + itsplit 1 + acceleration/energy drift too large 5.51427070777227 + 11.7316889048628 split increased to 2 itime 918966 + itsplit 1 + acceleration/energy drift too large 15.6228290131356 + 83.6262970760325 split increased to 2 itime 920823 + itsplit 1 + acceleration/energy drift too large 2.55873913209879 + 10.1583727367818 split increased to 4 itime 920823 + itsplit 1 + acceleration/energy drift too large 10.2410527745052 + 45.9856992298289 split increased to 2 itime 921029 + itsplit 1 + acceleration/energy drift too large 2.51562698734802 + 11.0016953634747 split increased to 4 itime 921029 + itsplit 2 + acceleration/energy drift too large 6.69804138085327 + 18.7999876860685 split increased to 2 itime 922191 + itsplit 1 + acceleration/energy drift too large 2.23283366817943 + 10.8636024496624 split increased to 2 itime 922284 + itsplit 1 + acceleration/energy drift too large 3.35945153963513 + 12.1294150357870 split increased to 2 itime 925317 + itsplit 1 + acceleration/energy drift too large 5.40060666421560 + 13.3331242346111 split increased to 2 itime 930770 + itsplit 1 + acceleration/energy drift too large 14.9516708310224 + 77.9672523824653 split increased to 2 itime 930877 + itsplit 1 + acceleration/energy drift too large 6.46225700495067 + 14.9156228969873 split increased to 2 itime 932516 + itsplit 1 + acceleration/energy drift too large 5.16783395172768 + 20.7871365870856 split increased to 2 itime 932936 + itsplit 1 + acceleration/energy drift too large 5.07708547223894 + 27.3604549763318 split increased to 2 itime 933776 + itsplit 1 + acceleration/energy drift too large 3.69043471285799 + 11.1722171720151 split increased to 2 itime 933864 + itsplit 1 + acceleration/energy drift too large 3.38013917566378 + 12.0568715071730 split increased to 2 itime 934291 + itsplit 1 + acceleration/energy drift too large 4.69932404989204 + 14.1577095580391 split increased to 2 itime 935098 + itsplit 1 + acceleration/energy drift too large 5.28664112337810 + 12.8950009201415 split increased to 2 itime 937975 + itsplit 1 + acceleration/energy drift too large 8.42861517146253 + 31.2218495235375 split increased to 2 itime 937979 + itsplit 1 + acceleration/energy drift too large 14.3904599516353 + 82.8470859574611 split increased to 2 itime 939220 + itsplit 1 + acceleration/energy drift too large 2.58219281167617 + 11.1491625988359 split increased to 4 itime 939220 + itsplit 1 + acceleration/energy drift too large 3.23936381805723 + 19.3472893778602 split increased to 2 itime 939841 + itsplit 1 + acceleration/energy drift too large 3.65060365274562 + 24.3160821459222 split increased to 2 itime 941510 + itsplit 1 + acceleration/energy drift too large 5.18521834589806 + 12.5972491957275 split increased to 2 itime 943005 + itsplit 1 + acceleration/energy drift too large 7.03767790089164 + 11.6647793136843 split increased to 2 itime 944071 + itsplit 1 + acceleration/energy drift too large 4.58929119711402 + 14.7622890419580 split increased to 2 itime 944874 + itsplit 1 + acceleration/energy drift too large 5.74639104400941 + 20.7547253018202 split increased to 2 itime 945228 + itsplit 1 + acceleration/energy drift too large 4.79818687918161 + 27.3354789739226 split increased to 2 itime 945553 + itsplit 1 + acceleration/energy drift too large 3.91805855241998 + 20.9719652037110 split increased to 2 itime 945575 + itsplit 1 + acceleration/energy drift too large 4.91667084972104 + 15.8657668402022 split increased to 2 itime 945761 + itsplit 1 + acceleration/energy drift too large 8.91577431007870 + 34.0527397440250 split increased to 2 itime 946785 + itsplit 1 + acceleration/energy drift too large 3.98052415107801 + 12.4508144912780 split increased to 2 itime 949470 + itsplit 1 + acceleration/energy drift too large 3.07325066691029 + 10.8971425679083 split increased to 2 itime 950588 + itsplit 1 + acceleration/energy drift too large 1.73387046414479 + 15.0607460746395 split increased to 2 itime 951949 + itsplit 1 + acceleration/energy drift too large 3.95663150601796 + 11.1263031807383 split increased to 2 itime 952436 + itsplit 1 + acceleration/energy drift too large 4.77867711626241 + 31.3308259087559 split increased to 2 itime 953259 + itsplit 1 + acceleration/energy drift too large 5.00713449390304 + 18.0647374391221 split increased to 2 itime 953677 + itsplit 1 + acceleration/energy drift too large 12.5270634832892 + 66.9478689326994 split increased to 2 itime 954317 + itsplit 1 + acceleration/energy drift too large 4.77311772773302 + 10.3855829615722 split increased to 2 itime 954325 + itsplit 1 + acceleration/energy drift too large 8.62329776829528 + 39.1327561367096 split increased to 2 itime 955385 + itsplit 1 + acceleration/energy drift too large 6.17034752231494 + 25.7770423680265 split increased to 2 itime 956605 + itsplit 1 + acceleration/energy drift too large 4.07373367039503 + 13.4775027962339 split increased to 2 itime 959422 + itsplit 1 + acceleration/energy drift too large 4.53921530047059 + 22.7566775582062 split increased to 2 itime 960680 + itsplit 1 + acceleration/energy drift too large 5.09240575400692 + 15.7951486730724 split increased to 2 itime 961062 + itsplit 1 + acceleration/energy drift too large 3.53569743775696 + 21.8602691216252 split increased to 2 itime 962831 + itsplit 1 + acceleration/energy drift too large 7.25552956553563 + 13.9619805234034 split increased to 2 itime 964582 + itsplit 1 + acceleration/energy drift too large 3.39967346734577 + 13.6379304416903 split increased to 2 itime 967405 + itsplit 1 + acceleration/energy drift too large 5.88834445078759 + 20.6309640884847 split increased to 2 itime 967875 + itsplit 1 + acceleration/energy drift too large 5.58756896903586 + 30.0008202070111 split increased to 2 itime 968329 + itsplit 1 + acceleration/energy drift too large 7.43957626210405 + 18.5783799390720 split increased to 2 itime 969411 + itsplit 1 + acceleration/energy drift too large 4.63029261568257 + 10.1326977839567 split increased to 2 itime 969784 + itsplit 1 + acceleration/energy drift too large 7.05134378650051 + 20.5655544902286 split increased to 2 itime 969818 + itsplit 1 + acceleration/energy drift too large 2.59073178948688 + 18.4835054054750 split increased to 2 itime 971537 + itsplit 1 + acceleration/energy drift too large 7.49295705064129 + 22.6391236092512 split increased to 2 itime 971776 + itsplit 1 + acceleration/energy drift too large 9.73160366046491 + 38.3719528986569 split increased to 2 itime 971866 + itsplit 1 + acceleration/energy drift too large 5.57243246494528 + 18.6734600569340 split increased to 2 itime 972269 + itsplit 1 + acceleration/energy drift too large 9.25400179387057 + 41.6137149959847 split increased to 2 itime 973057 + itsplit 1 + acceleration/energy drift too large 5.43131466552070 + 14.9691791430142 split increased to 2 itime 975736 + itsplit 1 + acceleration/energy drift too large 7.49825876818866 + 25.5346236524934 split increased to 2 itime 975846 + itsplit 1 + acceleration/energy drift too large 1.71001738453423 + 10.4493891542520 split increased to 2 itime 975847 + itsplit 1 + acceleration/energy drift too large 4.79724995181182 + 17.1313855713377 split increased to 2 itime 976222 + itsplit 1 + acceleration/energy drift too large 8.75515992685822 + 21.2577584489418 split increased to 2 itime 976246 + itsplit 1 + acceleration/energy drift too large 5.32280194096705 + 19.0132768949574 split increased to 2 itime 977450 + itsplit 1 + acceleration/energy drift too large 5.07494195318692 + 10.8301991427873 split increased to 2 itime 977452 + itsplit 1 + acceleration/energy drift too large 5.95097944931949 + 16.8952450139634 split increased to 2 itime 977851 + itsplit 1 + acceleration/energy drift too large 6.39581351225030 + 16.5749988901708 split increased to 2 itime 978749 + itsplit 1 + acceleration/energy drift too large 4.40159375189198 + 14.5805870211513 split increased to 2 itime 979446 + itsplit 1 + acceleration/energy drift too large 5.21910397089159 + 14.8790144302250 split increased to 2 itime 979962 + itsplit 1 + acceleration/energy drift too large 5.08261956746046 + 18.1007257790187 split increased to 2 itime 981019 + itsplit 1 + acceleration/energy drift too large 4.55964033177099 + 11.9529986337144 split increased to 2 itime 981943 + itsplit 1 + acceleration/energy drift too large 3.20545803897872 + 10.4821446183726 split increased to 2 itime 981995 + itsplit 1 + acceleration/energy drift too large 8.94452400231309 + 21.4118821891095 split increased to 2 itime 982141 + itsplit 1 + acceleration/energy drift too large 4.01035567966597 + 13.9881348443144 split increased to 2 itime 983816 + itsplit 1 + acceleration/energy drift too large 13.1089951821583 + 85.3605904724261 split increased to 2 itime 984738 + itsplit 1 + acceleration/energy drift too large 3.14530039460621 + 13.3431026590257 split increased to 2 itime 984739 + itsplit 1 + acceleration/energy drift too large 8.18803867089025 + 15.2938802618732 split increased to 2 itime 984897 + itsplit 1 + acceleration/energy drift too large 5.39942258714045 + 13.0190646495379 split increased to 2 itime 986851 + itsplit 1 + acceleration/energy drift too large 6.12701485599219 + 12.9203249894208 split increased to 2 itime 987692 + itsplit 1 + acceleration/energy drift too large 6.44385911802754 + 14.2610938874361 split increased to 2 itime 988474 + itsplit 1 + acceleration/energy drift too large 11.1992466299761 + 69.8041182027695 split increased to 2 itime 989187 + itsplit 1 + acceleration/energy drift too large 6.56299660370598 + 17.6007063453229 split increased to 2 itime 990412 + itsplit 1 + acceleration/energy drift too large 4.19602364525365 + 11.3193889111567 split increased to 2 itime 990621 + itsplit 1 + acceleration/energy drift too large 13.3320671307013 + 65.6297709464991 split increased to 2 itime 990650 + itsplit 1 + acceleration/energy drift too large 7.49378401789795 + 14.8165235781389 split increased to 2 itime 993180 + itsplit 1 + acceleration/energy drift too large 1.37513700217320 + 13.3131903012697 split increased to 2 itime 993229 + itsplit 1 + acceleration/energy drift too large 13.9744139771378 + 94.8227697737420 split increased to 2 itime 993927 + itsplit 1 + acceleration/energy drift too large 6.64289411921789 + 19.4535407299756 split increased to 2 itime 994396 + itsplit 1 + acceleration/energy drift too large 6.86687898786698 + 20.3449637412241 split increased to 2 itime 994589 + itsplit 1 + acceleration/energy drift too large 3.15583334720348 + 20.3762058587646 split increased to 2 itime 995492 + itsplit 1 + acceleration/energy drift too large 6.48140227708153 + 14.1883201447277 split increased to 2 itime 996119 + itsplit 1 + acceleration/energy drift too large 2.40165990140217 + 10.1804496519343 split increased to 2 itime 997438 + itsplit 1 + acceleration/energy drift too large 4.64160580619831 + 14.5871001322748 split increased to 2 itime 999439 + itsplit 1 + acceleration/energy drift too large 3.59545205615035 + 10.6965989001796 split increased to 2 itime 831575 + itsplit 1 + acceleration/energy drift too large 3.73360933290114 + 10.1150085382063 split increased to 2 itime 833822 + itsplit 1 + acceleration/energy drift too large 3.45483762122674 + 10.1708508738740 split increased to 2 itime 833831 + itsplit 1 + acceleration/energy drift too large 7.64054683857962 + 11.5242423933602 split increased to 2 itime 834045 + itsplit 1 + acceleration/energy drift too large 6.76152081773192 + 21.3167821785094 split increased to 2 itime 835652 + itsplit 1 + acceleration/energy drift too large 5.45304328200692 + 13.8768704728998 split increased to 2 itime 836618 + itsplit 1 + acceleration/energy drift too large 6.93923577466871 + 10.2740786848685 split increased to 2 itime 837359 + itsplit 1 + acceleration/energy drift too large 7.60479098079745 + 17.6969298876458 split increased to 2 itime 838338 + itsplit 1 + acceleration/energy drift too large 3.81973799171287 + 10.2583948623315 split increased to 2 itime 838574 + itsplit 1 + acceleration/energy drift too large 5.36275600504762 + 12.3459308989653 split increased to 2 itime 838888 + itsplit 1 + acceleration/energy drift too large 3.88435963544228 + 16.4630945574148 split increased to 2 itime 842200 + itsplit 1 + acceleration/energy drift too large 1.57453375151473 + 11.3866252090696 split increased to 2 itime 842664 + itsplit 1 + acceleration/energy drift too large 3.64484000753405 + 11.1995202275973 split increased to 2 itime 843679 + itsplit 1 + acceleration/energy drift too large 4.84068076201806 + 10.0627737748435 split increased to 2 itime 843848 + itsplit 1 + acceleration/energy drift too large 4.68797182619308 + 12.4245349247666 split increased to 2 itime 844338 + itsplit 1 + acceleration/energy drift too large 3.61299909788822 + 12.2585225020958 split increased to 2 itime 847280 + itsplit 1 + acceleration/energy drift too large 4.06372627306965 + 20.6003174951566 split increased to 2 itime 847405 + itsplit 1 + acceleration/energy drift too large 5.86539552440868 + 19.6756415671718 split increased to 2 itime 847448 + itsplit 1 + acceleration/energy drift too large 5.64795407997572 + 21.5371192958697 split increased to 2 itime 848672 + itsplit 1 + acceleration/energy drift too large 3.35744417353891 + 21.5341299391028 split increased to 2 itime 849546 + itsplit 1 + acceleration/energy drift too large 4.26193663280108 + 10.4064717638601 split increased to 2 itime 849940 + itsplit 1 + acceleration/energy drift too large 2.63709735167668 + 10.7189143233028 split increased to 2 itime 850018 + itsplit 1 + acceleration/energy drift too large 5.57314649831513 + 14.0794837127742 split increased to 2 itime 853185 + itsplit 1 + acceleration/energy drift too large 4.38652801500901 + 12.1186495757320 split increased to 2 itime 853282 + itsplit 1 + acceleration/energy drift too large 5.49935805386313 + 14.2194991983166 split increased to 2 itime 853627 + itsplit 1 + acceleration/energy drift too large 5.90975142788166 + 20.8864595004634 split increased to 2 itime 854963 + itsplit 1 + acceleration/energy drift too large 3.82680239962918 + 11.7110553161347 split increased to 2 itime 855144 + itsplit 1 + acceleration/energy drift too large 4.14079228030694 + 13.0279417644858 split increased to 2 itime 855957 + itsplit 1 + acceleration/energy drift too large 5.90991578315896 + 18.2076461059748 split increased to 2 itime 856316 + itsplit 1 + acceleration/energy drift too large 6.88515720720717 + 24.5798231693772 split increased to 2 itime 856649 + itsplit 1 + acceleration/energy drift too large 4.05617262337313 + 15.9945451417730 split increased to 2 itime 857054 + itsplit 1 + acceleration/energy drift too large 7.36668667879967 + 32.1333886491577 split increased to 2 itime 858206 + itsplit 1 + acceleration/energy drift too large 5.27998362401784 + 13.6970301382702 split increased to 2 itime 858435 + itsplit 1 + acceleration/energy drift too large 6.86178808053856 + 23.1691262975084 split increased to 2 itime 859008 + itsplit 1 + acceleration/energy drift too large 7.21082518362940 + 32.1002040882517 split increased to 2 itime 859161 + itsplit 1 + acceleration/energy drift too large 1.86644736236890 + 13.6507636012564 split increased to 2 itime 859162 + itsplit 1 + acceleration/energy drift too large 9.72119234994513 + 34.6989342983708 split increased to 2 itime 859675 + itsplit 1 + acceleration/energy drift too large 8.07931301917498 + 22.2139483032383 split increased to 2 itime 860597 + itsplit 1 + acceleration/energy drift too large 5.15123471585627 + 11.4478113845148 split increased to 2 itime 860741 + itsplit 1 + acceleration/energy drift too large 9.29618546312581 + 33.1011397303724 split increased to 2 itime 860920 + itsplit 1 + acceleration/energy drift too large 8.75243348367867 + 38.8121825660320 split increased to 2 itime 862316 + itsplit 1 + acceleration/energy drift too large 8.28791495834382 + 31.2718453170219 split increased to 2 itime 863760 + itsplit 1 + acceleration/energy drift too large 2.78852070363609 + 11.6378006704273 split increased to 2 itime 863762 + itsplit 1 + acceleration/energy drift too large 1.86649050306043 + 10.3674120233049 split increased to 2 itime 864353 + itsplit 1 + acceleration/energy drift too large 5.99245286744803 + 15.2141746928489 split increased to 2 itime 864606 + itsplit 1 + acceleration/energy drift too large 6.12361629987079 + 14.3122935259612 split increased to 2 itime 865318 + itsplit 1 + acceleration/energy drift too large 6.51166795101781 + 31.2411267944611 split increased to 2 itime 866254 + itsplit 1 + acceleration/energy drift too large 6.41336287842088 + 14.1666658221697 split increased to 2 itime 866402 + itsplit 1 + acceleration/energy drift too large 8.77070169417866 + 45.3386135064305 split increased to 2 itime 866534 + itsplit 1 + acceleration/energy drift too large 3.89869055633399 + 18.3854777528141 split increased to 2 itime 866877 + itsplit 1 + acceleration/energy drift too large 4.01949115692608 + 18.3293364592402 split increased to 2 itime 866905 + itsplit 1 + acceleration/energy drift too large 3.84121692237730 + 10.1122436224439 split increased to 2 itime 867517 + itsplit 1 + acceleration/energy drift too large 3.12230505422493 + 17.9143014237159 split increased to 2 itime 867646 + itsplit 1 + acceleration/energy drift too large 6.86662137582699 + 23.5825771372220 split increased to 2 itime 867845 + itsplit 1 + acceleration/energy drift too large 3.17678506711341 + 14.4427061298906 split increased to 2 itime 868278 + itsplit 1 + acceleration/energy drift too large 2.98479188939596 + 12.6689362955542 split increased to 2 itime 868453 + itsplit 1 + acceleration/energy drift too large 9.23427989854135 + 40.4626887845605 split increased to 2 itime 868688 + itsplit 1 + acceleration/energy drift too large 3.07751039442849 + 13.8063873383446 split increased to 2 itime 868689 + itsplit 1 + acceleration/energy drift too large 2.16233853679648 + 18.2480691786537 split increased to 2 itime 869611 + itsplit 1 + acceleration/energy drift too large 1.69761489783554 + 10.8028906744689 split increased to 2 itime 871836 + itsplit 1 + acceleration/energy drift too large 4.36411751049855 + 10.9331608927220 split increased to 2 itime 871865 + itsplit 1 + acceleration/energy drift too large 10.7071953675684 + 53.3085432248832 split increased to 2 itime 874914 + itsplit 1 + acceleration/energy drift too large 5.99024443343434 + 20.1157023245938 split increased to 2 itime 875128 + itsplit 1 + acceleration/energy drift too large 7.31421797216747 + 31.8363828889049 split increased to 2 itime 875485 + itsplit 1 + acceleration/energy drift too large 2.67112926109464 + 13.5865016517809 split increased to 4 itime 875485 + itsplit 1 + acceleration/energy drift too large 4.13280472059630 + 16.4085293732223 split increased to 2 itime 876745 + itsplit 1 + acceleration/energy drift too large 8.47214231425387 + 27.4642315823790 split increased to 2 itime 877422 + itsplit 1 + acceleration/energy drift too large 4.12576018898667 + 16.2235404075655 split increased to 2 itime 877658 + itsplit 1 + acceleration/energy drift too large 5.46831724818929 + 12.0159699492659 split increased to 2 itime 877663 + itsplit 1 + acceleration/energy drift too large 4.66656189146307 + 10.7802435989442 split increased to 2 itime 877785 + itsplit 1 + acceleration/energy drift too large 3.88084289204726 + 16.0205246100327 split increased to 2 itime 877786 + itsplit 1 + acceleration/energy drift too large 3.79349030613650 + 16.0233297944988 split increased to 2 itime 878580 + itsplit 1 + acceleration/energy drift too large 5.06156947444673 + 20.2691171548764 split increased to 2 itime 879028 + itsplit 1 + acceleration/energy drift too large 2.54112608497739 + 15.3541015809824 split increased to 2 itime 880506 + itsplit 1 + acceleration/energy drift too large 5.32792404446604 + 30.9292920745033 split increased to 2 itime 881990 + itsplit 1 + acceleration/energy drift too large 5.33507348830315 + 13.3517497013986 split increased to 2 itime 883880 + itsplit 1 + acceleration/energy drift too large 3.72446994200898 + 14.6185821732457 split increased to 2 itime 884929 + itsplit 1 + acceleration/energy drift too large 7.61421921763464 + 18.6487526802610 split increased to 2 itime 885451 + itsplit 1 + acceleration/energy drift too large 5.11810988376087 + 15.3298943141546 split increased to 2 itime 886093 + itsplit 1 + acceleration/energy drift too large 2.00393917356488 + 10.1966122202108 split increased to 2 itime 888017 + itsplit 1 + acceleration/energy drift too large 3.62437733818653 + 14.2070436656278 split increased to 2 itime 888031 + itsplit 1 + acceleration/energy drift too large 6.98930353952918 + 14.0036359799834 split increased to 2 itime 888139 + itsplit 1 + acceleration/energy drift too large 5.60591739265498 + 14.1565374482159 split increased to 2 itime 888281 + itsplit 1 + acceleration/energy drift too large 3.38414774086293 + 19.1551230157310 split increased to 2 itime 889925 + itsplit 1 + acceleration/energy drift too large 3.77017752507364 + 10.7932708090374 split increased to 2 itime 890050 + itsplit 1 + acceleration/energy drift too large 5.70396535441336 + 18.9731542070168 split increased to 2 itime 890251 + itsplit 1 + acceleration/energy drift too large 4.47633251722138 + 20.0914820568954 split increased to 2 itime 891361 + itsplit 1 + acceleration/energy drift too large 4.00454094527617 + 11.4478960307085 split increased to 2 itime 892628 + itsplit 1 + acceleration/energy drift too large 4.05989457690057 + 17.4340028975950 split increased to 2 itime 894807 + itsplit 1 + acceleration/energy drift too large 3.85033937293416 + 18.4350018407615 split increased to 2 itime 895003 + itsplit 1 + acceleration/energy drift too large 7.89179976455218 + 31.2605029620896 split increased to 2 itime 896251 + itsplit 1 + acceleration/energy drift too large 5.48302307753975 + 35.1254278397088 split increased to 2 itime 897340 + itsplit 1 + acceleration/energy drift too large 4.40268994803425 + 15.4118978347550 split increased to 2 itime 898527 + itsplit 1 + acceleration/energy drift too large 4.83282817442230 + 20.3231962028805 split increased to 2 itime 899610 + itsplit 1 + acceleration/energy drift too large 6.15780413206620 + 18.6327759782865 split increased to 2 itime 900104 + itsplit 1 + acceleration/energy drift too large 4.22309276458873 + 17.3171595822585 split increased to 2 itime 900622 + itsplit 1 + acceleration/energy drift too large 5.50491259922328 + 14.8952746518520 split increased to 2 itime 900725 + itsplit 1 + acceleration/energy drift too large 4.65576103580436 + 10.2668586704011 split increased to 2 itime 902152 + itsplit 1 + acceleration/energy drift too large 4.13914255899260 + 17.2404401437122 split increased to 2 itime 903680 + itsplit 1 + acceleration/energy drift too large 5.76427848821095 + 18.4095455826857 split increased to 2 itime 904443 + itsplit 1 + acceleration/energy drift too large 4.08139513694127 + 16.8020665882477 split increased to 2 itime 904518 + itsplit 1 + acceleration/energy drift too large 2.96221065511724 + 20.6267558154487 split increased to 2 itime 904803 + itsplit 1 + acceleration/energy drift too large 3.20444521509286 + 10.2387273514103 split increased to 2 itime 904854 + itsplit 1 + acceleration/energy drift too large 2.62071915828912 + 10.3942223986953 split increased to 2 itime 905007 + itsplit 1 + acceleration/energy drift too large 4.56566458135839 + 10.6185380921597 split increased to 2 itime 905391 + itsplit 1 + acceleration/energy drift too large 3.94369733133596 + 15.8975929303290 split increased to 2 itime 905740 + itsplit 1 + acceleration/energy drift too large 10.1565400997427 + 44.1456129317850 split increased to 2 itime 906396 + itsplit 1 + acceleration/energy drift too large 8.40879380977916 + 30.4091158918611 split increased to 2 itime 906599 + itsplit 1 + acceleration/energy drift too large 6.41996628477213 + 44.8252578267553 split increased to 2 itime 906858 + itsplit 1 + acceleration/energy drift too large 2.08063776976676 + 10.7134424343884 split increased to 2 itime 907268 + itsplit 1 + acceleration/energy drift too large 7.87164084702041 + 25.9116130793174 split increased to 2 itime 907933 + itsplit 1 + acceleration/energy drift too large 4.44302987193675 + 12.4633887841456 split increased to 2 itime 908483 + itsplit 1 + acceleration/energy drift too large 7.60836684515519 + 23.0099908651118 split increased to 2 itime 910194 + itsplit 1 + acceleration/energy drift too large 4.38703611788651 + 16.9187140773769 split increased to 2 itime 910195 + itsplit 1 + acceleration/energy drift too large 2.18799072509489 + 11.1842659797153 split increased to 2 itime 910549 + itsplit 1 + acceleration/energy drift too large 6.14372164666269 + 17.3780965221642 split increased to 2 itime 911600 + itsplit 1 + acceleration/energy drift too large 4.10695423946628 + 10.6738382982693 split increased to 2 itime 912370 + itsplit 1 + acceleration/energy drift too large 8.23862536390129 + 26.0234551602971 split increased to 2 itime 912512 + itsplit 1 + acceleration/energy drift too large 9.37833113195204 + 21.9978967758371 split increased to 2 itime 912925 + itsplit 1 + acceleration/energy drift too large 6.57893799200694 + 52.6382569687299 split increased to 2 itime 913466 + itsplit 1 + acceleration/energy drift too large 5.15600614481636 + 19.8049925461808 split increased to 2 itime 913729 + itsplit 1 + acceleration/energy drift too large 3.66342947578125 + 14.7678034895404 split increased to 2 itime 915527 + itsplit 1 + acceleration/energy drift too large 5.00845643036652 + 15.1650557555123 split increased to 2 itime 915911 + itsplit 1 + acceleration/energy drift too large 4.57893006032462 + 12.1694641648009 split increased to 2 itime 916012 + itsplit 1 + acceleration/energy drift too large 11.0405828558727 + 48.8874822384420 split increased to 2 itime 917506 + itsplit 1 + acceleration/energy drift too large 3.33214729434094 + 14.9413800803114 split increased to 2 itime 917549 + itsplit 1 + acceleration/energy drift too large 3.69518995905839 + 14.7219774701905 split increased to 2 itime 917917 + itsplit 1 + acceleration/energy drift too large 3.55468324683576 + 12.2276958720592 split increased to 2 itime 918058 + itsplit 1 + acceleration/energy drift too large 6.10055626055220 + 41.9127426199825 split increased to 2 itime 920669 + itsplit 1 + acceleration/energy drift too large 6.77100891362757 + 20.5572561460384 split increased to 2 itime 920774 + itsplit 1 + acceleration/energy drift too large 8.26815531445760 + 34.5853313416889 split increased to 2 itime 921340 + itsplit 1 + acceleration/energy drift too large 3.38952538574362 + 21.3127953530350 split increased to 2 itime 921809 + itsplit 1 + acceleration/energy drift too large 4.89314336402785 + 13.1115505320141 split increased to 2 itime 922660 + itsplit 1 + acceleration/energy drift too large 4.95809574152991 + 15.4584209631800 split increased to 2 itime 922697 + itsplit 1 + acceleration/energy drift too large 4.18502372356475 + 11.9954440045033 split increased to 2 itime 922764 + itsplit 1 + acceleration/energy drift too large 10.2737429056129 + 47.4572596278345 split increased to 2 itime 923942 + itsplit 1 + acceleration/energy drift too large 1.99517248401953 + 11.1297515322226 split increased to 2 itime 923943 + itsplit 1 + acceleration/energy drift too large 6.48282057453360 + 41.0571015836999 split increased to 2 itime 924376 + itsplit 1 + acceleration/energy drift too large 9.53789312107389 + 40.7526802086251 split increased to 2 itime 924845 + itsplit 1 + acceleration/energy drift too large 8.05518791870756 + 12.2202991249057 split increased to 2 itime 925266 + itsplit 1 + acceleration/energy drift too large 3.50645147973419 + 29.1560210290827 split increased to 2 itime 926768 + itsplit 1 + acceleration/energy drift too large 15.8878597376361 + 73.3664449029245 split increased to 2 itime 926799 + itsplit 1 + acceleration/energy drift too large 2.50922469693794 + 16.0246161507305 split increased to 2 itime 926892 + itsplit 1 + acceleration/energy drift too large 10.4997481342998 + 32.4331996573447 split increased to 2 itime 928200 + itsplit 1 + acceleration/energy drift too large 1.47523050518446 + 11.0730176345386 split increased to 2 itime 928557 + itsplit 1 + acceleration/energy drift too large 2.74756164231187 + 16.4364670418834 split increased to 2 itime 931253 + itsplit 1 + acceleration/energy drift too large 7.89629567972755 + 19.0935494416880 split increased to 2 itime 931717 + itsplit 1 + acceleration/energy drift too large 9.34856037229227 + 34.2343261919089 split increased to 2 itime 931996 + itsplit 1 + acceleration/energy drift too large 13.3895784052664 + 77.8885284001421 split increased to 2 itime 932348 + itsplit 1 + acceleration/energy drift too large 2.71037939693572 + 13.8974360134533 split increased to 4 itime 932348 + itsplit 2 + acceleration/energy drift too large 3.59704949341109 + 18.1191002671708 split increased to 2 itime 932394 + itsplit 1 + acceleration/energy drift too large 6.50712134430300 + 31.9205631660373 split increased to 2 itime 932868 + itsplit 1 + acceleration/energy drift too large 4.04725070290824 + 10.1577364447315 split increased to 2 itime 935503 + itsplit 1 + acceleration/energy drift too large 4.76359391406696 + 22.6365064556828 split increased to 2 itime 935721 + itsplit 1 + acceleration/energy drift too large 6.95325579633955 + 13.5993079000661 split increased to 2 itime 936688 + itsplit 1 + acceleration/energy drift too large 8.45875597711485 + 28.4388142165839 split increased to 2 itime 936701 + itsplit 1 + acceleration/energy drift too large 6.12102271360952 + 18.8546497114482 split increased to 2 itime 936794 + itsplit 1 + acceleration/energy drift too large 5.86646333373773 + 11.8751523779832 split increased to 2 itime 936929 + itsplit 1 + acceleration/energy drift too large 18.8880077782870 + 133.206010685403 split increased to 2 itime 937252 + itsplit 1 + acceleration/energy drift too large 3.42042023652266 + 13.7144656358703 split increased to 2 itime 937970 + itsplit 1 + acceleration/energy drift too large 4.66842273816906 + 26.5366909245726 split increased to 2 itime 938141 + itsplit 1 + acceleration/energy drift too large 3.71257469263395 + 15.3922801517639 split increased to 2 itime 938233 + itsplit 1 + acceleration/energy drift too large 3.37085926056859 + 16.7382513205258 split increased to 2 itime 938260 + itsplit 1 + acceleration/energy drift too large 9.94565167022807 + 41.7951118554270 split increased to 2 itime 939176 + itsplit 1 + acceleration/energy drift too large 6.68061443453217 + 13.3218624469864 split increased to 2 itime 941230 + itsplit 1 + acceleration/energy drift too large 12.8686143619240 + 73.2424528652290 split increased to 2 itime 942074 + itsplit 1 + acceleration/energy drift too large 5.67160696791051 + 30.7827395974126 split increased to 2 itime 942988 + itsplit 1 + acceleration/energy drift too large 13.2743306497050 + 74.8400530818021 split increased to 2 itime 943109 + itsplit 1 + acceleration/energy drift too large 2.47241211443955 + 11.8403331974247 split increased to 4 itime 943109 + itsplit 2 + acceleration/energy drift too large 4.32046111820791 + 19.3429056668265 split increased to 2 itime 945383 + itsplit 1 + acceleration/energy drift too large 4.56989708305623 + 12.4723198058704 split increased to 2 itime 945760 + itsplit 1 + acceleration/energy drift too large 5.20483386689094 + 36.8309893476527 split increased to 2 itime 945919 + itsplit 1 + acceleration/energy drift too large 2.33302062089303 + 15.1302030147181 split increased to 2 itime 946483 + itsplit 1 + acceleration/energy drift too large 11.3612773328234 + 54.1324691407159 split increased to 2 itime 948591 + itsplit 1 + acceleration/energy drift too large 2.58581652409765 + 11.4940272125652 split increased to 4 itime 948591 + itsplit 2 + acceleration/energy drift too large 6.71789616707430 + 17.2667478822172 split increased to 2 itime 948610 + itsplit 1 + acceleration/energy drift too large 9.12076676066173 + 33.7754815989821 split increased to 2 itime 951253 + itsplit 1 + acceleration/energy drift too large 7.50399721745946 + 26.5222323586434 split increased to 2 itime 951716 + itsplit 1 + acceleration/energy drift too large 2.91018310180311 + 20.9543891873311 split increased to 2 itime 952216 + itsplit 1 + acceleration/energy drift too large 3.17129488861751 + 19.8442188664905 split increased to 2 itime 952255 + itsplit 1 + acceleration/energy drift too large 5.49638604687385 + 13.0654433792824 split increased to 2 itime 952447 + itsplit 1 + acceleration/energy drift too large 5.94886563665687 + 16.3179815185478 split increased to 2 itime 952668 + itsplit 1 + acceleration/energy drift too large 4.86622298696449 + 20.7119100065196 split increased to 2 itime 952700 + itsplit 1 + acceleration/energy drift too large 5.90358509524525 + 21.9762979776913 split increased to 2 itime 953128 + itsplit 1 + acceleration/energy drift too large 4.56565309402931 + 23.7360270140995 split increased to 2 itime 953622 + itsplit 1 + acceleration/energy drift too large 5.73592136058810 + 15.7662378114607 split increased to 2 itime 953695 + itsplit 1 + acceleration/energy drift too large 1.76548345059693 + 11.9471273513197 split increased to 2 itime 953913 + itsplit 1 + acceleration/energy drift too large 2.29731114438229 + 19.6170409505238 split increased to 2 itime 953914 + itsplit 1 + acceleration/energy drift too large 7.43596059246153 + 54.4018952152661 split increased to 2 itime 956102 + itsplit 1 + acceleration/energy drift too large 2.47215647617959 + 10.5720473796524 split increased to 2 itime 956118 + itsplit 1 + acceleration/energy drift too large 2.58492052788986 + 10.9651885447975 split increased to 2 itime 956336 + itsplit 1 + acceleration/energy drift too large 7.34649996316239 + 22.5298280649107 split increased to 2 itime 956421 + itsplit 1 + acceleration/energy drift too large 4.16896679544432 + 24.7325864999823 split increased to 2 itime 956560 + itsplit 1 + acceleration/energy drift too large 9.52391434650859 + 52.4664686191633 split increased to 2 itime 957235 + itsplit 1 + acceleration/energy drift too large 3.30672277815947 + 17.2664291145828 split increased to 4 itime 957235 + itsplit 1 + acceleration/energy drift too large 9.53109863750639 + 45.3972245811404 split increased to 2 itime 957849 + itsplit 1 + acceleration/energy drift too large 4.71294248463234 + 16.1781244902355 split increased to 2 itime 958079 + itsplit 1 + acceleration/energy drift too large 4.48876945221393 + 17.8200969387271 split increased to 2 itime 958655 + itsplit 1 + acceleration/energy drift too large 2.68909686403740 + 13.0060444996846 split increased to 2 itime 958816 + itsplit 1 + acceleration/energy drift too large 4.67753594654443 + 21.9606307564343 split increased to 2 itime 959411 + itsplit 1 + acceleration/energy drift too large 6.97993400692782 + 22.3350780612192 split increased to 2 itime 959666 + itsplit 1 + acceleration/energy drift too large 3.49696417099892 + 10.7140856410599 split increased to 2 itime 959882 + itsplit 1 + acceleration/energy drift too large 2.70491034400428 + 19.4990586510676 split increased to 2 itime 960076 + itsplit 1 + acceleration/energy drift too large 8.91832348168272 + 41.2453460690531 split increased to 2 itime 961394 + itsplit 1 + acceleration/energy drift too large 2.29937703053875 + 10.9005327911668 split increased to 4 itime 961394 + itsplit 1 + acceleration/energy drift too large 5.15514911460569 + 30.5912519242959 split increased to 2 itime 961487 + itsplit 1 + acceleration/energy drift too large 5.55047948711638 + 11.2475931232747 split increased to 2 itime 961530 + itsplit 1 + acceleration/energy drift too large 3.58160541909418 + 15.4517859737656 split increased to 2 itime 961561 + itsplit 1 + acceleration/energy drift too large 3.48077192064575 + 11.8635937738681 split increased to 2 itime 961582 + itsplit 1 + acceleration/energy drift too large 2.98059281372858 + 13.1548073820459 split increased to 2 itime 961587 + itsplit 1 + acceleration/energy drift too large 3.88397496644241 + 11.0636996860370 split increased to 2 itime 961592 + itsplit 1 + acceleration/energy drift too large 4.07652249155128 + 10.1707427877177 split increased to 2 itime 961728 + itsplit 1 + acceleration/energy drift too large 10.3567249134911 + 53.2092210434378 split increased to 2 itime 962079 + itsplit 1 + acceleration/energy drift too large 2.50800091783005 + 12.7272770994384 split increased to 4 itime 962079 + itsplit 1 + acceleration/energy drift too large 3.45974665227596 + 22.4652586498942 split increased to 2 itime 962545 + itsplit 1 + acceleration/energy drift too large 5.46920898272881 + 12.8287936365824 split increased to 2 itime 962790 + itsplit 1 + acceleration/energy drift too large 5.04754279311582 + 14.2244796493481 split increased to 2 itime 962837 + itsplit 1 + acceleration/energy drift too large 3.24094427952756 + 19.7540874174315 split increased to 2 itime 963621 + itsplit 1 + acceleration/energy drift too large 10.8197783993595 + 46.8548239273695 split increased to 2 itime 965337 + itsplit 1 + acceleration/energy drift too large 9.73100922907690 + 41.5883972504857 split increased to 2 itime 965594 + itsplit 1 + acceleration/energy drift too large 4.89404759174938 + 16.7034419402937 split increased to 2 itime 965595 + itsplit 1 + acceleration/energy drift too large 3.65537653618381 + 14.9034829055608 split increased to 2 itime 966258 + itsplit 1 + acceleration/energy drift too large 5.45519952720672 + 19.0053123228937 split increased to 2 itime 966375 + itsplit 1 + acceleration/energy drift too large 6.18359970867010 + 19.1215985435597 split increased to 2 itime 966479 + itsplit 1 + acceleration/energy drift too large 10.0534416260156 + 47.2951450379195 split increased to 2 itime 968289 + itsplit 1 + acceleration/energy drift too large 4.30789411891454 + 11.4806433991307 split increased to 2 itime 968456 + itsplit 1 + acceleration/energy drift too large 6.19318930420193 + 14.2265011065801 split increased to 2 itime 968633 + itsplit 1 + acceleration/energy drift too large 2.71555504091343 + 10.0230434651541 split increased to 2 itime 969178 + itsplit 1 + acceleration/energy drift too large 2.37860347501490 + 19.8148357632509 split increased to 2 itime 971127 + itsplit 1 + acceleration/energy drift too large 4.81245855206419 + 13.3617733903422 split increased to 2 itime 972180 + itsplit 1 + acceleration/energy drift too large 5.73301114661706 + 27.5271122359383 split increased to 2 itime 972722 + itsplit 1 + acceleration/energy drift too large 4.57822692731317 + 16.2346091273674 split increased to 2 itime 972723 + itsplit 1 + acceleration/energy drift too large 3.81376144697368 + 12.9737587770471 split increased to 2 itime 974776 + itsplit 1 + acceleration/energy drift too large 8.48785453970984 + 34.2330950627462 split increased to 2 itime 977941 + itsplit 1 + acceleration/energy drift too large 4.64321433389017 + 13.3602410433614 split increased to 2 itime 978183 + itsplit 1 + acceleration/energy drift too large 3.96523949770027 + 12.0293563301335 split increased to 2 itime 979249 + itsplit 1 + acceleration/energy drift too large 5.24702990738780 + 15.2552843867323 split increased to 2 itime 979776 + itsplit 1 + acceleration/energy drift too large 5.22948965214495 + 16.4257670957222 split increased to 2 itime 980582 + itsplit 1 + acceleration/energy drift too large 1.50429166143181 + 12.3216785551148 split increased to 2 itime 982121 + itsplit 1 + acceleration/energy drift too large 4.77285960043089 + 30.7644658153415 split increased to 2 itime 982223 + itsplit 1 + acceleration/energy drift too large 2.85308694944480 + 14.6508121679595 split increased to 2 itime 982369 + itsplit 1 + acceleration/energy drift too large 4.29499343535021 + 13.7694932028757 split increased to 2 itime 982420 + itsplit 1 + acceleration/energy drift too large 5.22522294833466 + 21.6728103979847 split increased to 2 itime 982421 + itsplit 1 + acceleration/energy drift too large 4.51788587763914 + 14.1222380874312 split increased to 2 itime 983171 + itsplit 1 + acceleration/energy drift too large 13.2983288714671 + 88.7482817100116 split increased to 2 itime 983985 + itsplit 1 + acceleration/energy drift too large 5.19700332255708 + 26.1280595511552 split increased to 2 itime 984577 + itsplit 1 + acceleration/energy drift too large 5.41114650099165 + 22.6619167300764 split increased to 2 itime 984603 + itsplit 1 + acceleration/energy drift too large 5.65446042084539 + 30.6821804199373 split increased to 2 itime 984896 + itsplit 1 + acceleration/energy drift too large 4.52224540874823 + 19.9520079484486 split increased to 2 itime 984897 + itsplit 1 + acceleration/energy drift too large 3.20787313146335 + 12.1090208966817 split increased to 2 itime 988637 + itsplit 1 + acceleration/energy drift too large 4.41383138917115 + 10.5073553491870 split increased to 2 itime 988728 + itsplit 1 + acceleration/energy drift too large 14.1922781874683 + 66.9915267859812 split increased to 2 itime 988875 + itsplit 1 + acceleration/energy drift too large 3.48060818693622 + 18.4178581307480 split increased to 4 itime 988875 + itsplit 2 + acceleration/energy drift too large 10.5455617746172 + 49.0580023451657 split increased to 2 itime 989066 + itsplit 1 + acceleration/energy drift too large 4.92915087094472 + 29.2525475961387 split increased to 2 itime 990053 + itsplit 1 + acceleration/energy drift too large 3.60221642150943 + 19.0753036400347 split increased to 2 itime 991124 + itsplit 1 + acceleration/energy drift too large 3.56087885877203 + 27.3607789814202 split increased to 2 itime 991698 + itsplit 1 + acceleration/energy drift too large 11.0787927903957 + 62.2868969417299 split increased to 2 itime 992629 + itsplit 1 + acceleration/energy drift too large 4.17647650956110 + 18.1515627860913 split increased to 2 itime 993894 + itsplit 1 + acceleration/energy drift too large 8.18608177481021 + 31.0270147206641 split increased to 2 itime 993941 + itsplit 1 + acceleration/energy drift too large 3.68973889921518 + 10.4348930008233 split increased to 2 itime 993974 + itsplit 1 + acceleration/energy drift too large 3.86090812833996 + 10.3641248298187 split increased to 2 itime 994132 + itsplit 1 + acceleration/energy drift too large 4.92433807254600 + 14.4901200303987 split increased to 2 itime 994235 + itsplit 1 + acceleration/energy drift too large 5.11468325706410 + 10.8695623002865 split increased to 2 itime 994286 + itsplit 1 + acceleration/energy drift too large 4.66207449215251 + 17.6287926711589 split increased to 2 itime 994334 + itsplit 1 + acceleration/energy drift too large 6.71953205116315 + 17.8918383053321 split increased to 2 itime 997245 + itsplit 1 + acceleration/energy drift too large 3.91499952302743 + 12.1518732513425 split increased to 2 itime 997580 + itsplit 1 + acceleration/energy drift too large 12.1848275466213 + 78.5164228491405 split increased to 2 itime 997944 + itsplit 1 + acceleration/energy drift too large 2.90082203991186 + 18.4716690284974 split increased to 4 itime 997944 + itsplit 2 + acceleration/energy drift too large 4.75975634683331 + 11.8808871252134 split increased to 2 itime 998942 + itsplit 1 + acceleration/energy drift too large 13.8480151796334 + 85.9092021349074 split increased to 2 itime 948799 + itsplit 1 + acceleration/energy drift too large 5.92530076255872 + 19.8953836241983 split increased to 2 itime 949696 + itsplit 1 + acceleration/energy drift too large 6.86428185077937 + 23.6009840817365 split increased to 2 itime 951465 + itsplit 1 + acceleration/energy drift too large 1.93585802964036 + 14.3171146991410 split increased to 2 itime 951466 + itsplit 1 + acceleration/energy drift too large 5.33861770394030 + 13.2763151770604 split increased to 2 itime 953483 + itsplit 1 + acceleration/energy drift too large 4.15089966048534 + 13.9691084313338 split increased to 2 itime 955747 + itsplit 1 + acceleration/energy drift too large 3.10464219010280 + 10.5676214036462 split increased to 2 itime 955820 + itsplit 1 + acceleration/energy drift too large 2.41380220586506 + 12.9001306113261 split increased to 2 itime 957074 + itsplit 1 + acceleration/energy drift too large 3.07538831367602 + 13.0142411759308 split increased to 2 itime 957169 + itsplit 1 + acceleration/energy drift too large 3.66395484991141 + 10.7808668883395 split increased to 2 itime 957400 + itsplit 1 + acceleration/energy drift too large 5.89370794370424 + 27.7170283767130 split increased to 2 itime 961109 + itsplit 1 + acceleration/energy drift too large 4.98177401403638 + 17.2242244004824 split increased to 2 itime 962389 + itsplit 1 + acceleration/energy drift too large 4.34911711602489 + 13.5977722364210 split increased to 2 itime 963186 + itsplit 1 + acceleration/energy drift too large 2.98522625702542 + 12.4077036055209 split increased to 2 itime 965624 + itsplit 1 + acceleration/energy drift too large 11.6995379994895 + 55.7911492819018 split increased to 2 itime 968165 + itsplit 1 + acceleration/energy drift too large 5.52651973881874 + 28.3196804487739 split increased to 2 itime 971368 + itsplit 1 + acceleration/energy drift too large 7.77917625625340 + 15.9663239020623 split increased to 2 itime 972649 + itsplit 1 + acceleration/energy drift too large 6.38167462824808 + 11.8546163996060 split increased to 2 itime 972723 + itsplit 1 + acceleration/energy drift too large 2.75068140396314 + 18.2088406063524 split increased to 2 itime 974153 + itsplit 1 + acceleration/energy drift too large 4.74284053239286 + 24.5536166683663 split increased to 2 itime 976118 + itsplit 1 + acceleration/energy drift too large 2.63692860708606 + 11.2708553829746 split increased to 2 itime 976828 + itsplit 1 + acceleration/energy drift too large 4.35659096013457 + 11.6870487161736 split increased to 2 itime 978747 + itsplit 1 + acceleration/energy drift too large 6.18017695610404 + 19.5133385395020 split increased to 2 itime 978911 + itsplit 1 + acceleration/energy drift too large 3.09298882636429 + 16.1048607613458 split increased to 2 itime 979958 + itsplit 1 + acceleration/energy drift too large 4.03668855401093 + 13.4958681938324 split increased to 2 itime 980102 + itsplit 1 + acceleration/energy drift too large 5.62446269466371 + 18.3327108814678 split increased to 2 itime 982252 + itsplit 1 + acceleration/energy drift too large 7.63224688062485 + 14.9838607096517 split increased to 2 itime 982328 + itsplit 1 + acceleration/energy drift too large 3.16080830474184 + 19.0947406162964 split increased to 2 itime 983750 + itsplit 1 + acceleration/energy drift too large 3.51923097369704 + 16.4012135273982 split increased to 2 itime 984148 + itsplit 1 + acceleration/energy drift too large 1.97660528587887 + 10.0672278774190 split increased to 2 itime 984157 + itsplit 1 + acceleration/energy drift too large 5.02051945446634 + 14.6562943981899 split increased to 2 itime 986032 + itsplit 1 + acceleration/energy drift too large 3.28747333865271 + 12.1032276400000 split increased to 2 itime 988574 + itsplit 1 + acceleration/energy drift too large 4.14320359668788 + 15.1575117133118 split increased to 2 itime 991015 + itsplit 1 + acceleration/energy drift too large 5.25286430060738 + 20.5957018217809 split increased to 2 itime 992203 + itsplit 1 + acceleration/energy drift too large 6.06277816356384 + 17.5971706587779 split increased to 2 itime 994323 + itsplit 1 + acceleration/energy drift too large 3.86224095076046 + 13.1265305912179 split increased to 2 itime 995639 + itsplit 1 + acceleration/energy drift too large 12.7762318467749 + 79.9579588508113 split increased to 2 itime 995712 + itsplit 1 + acceleration/energy drift too large 1.97697387684437 + 12.9404581141159 split increased to 2 itime 996190 + itsplit 1 + acceleration/energy drift too large 8.33304916672774 + 28.2452887061139 split increased to 2 itime 996984 + itsplit 1 + acceleration/energy drift too large 2.88339689631166 + 11.7540483233967 split increased to 2 itime 997217 + itsplit 1 + acceleration/energy drift too large 3.48423207056041 + 17.9761389469854 split increased to 2 itime 997300 + itsplit 1 + acceleration/energy drift too large 3.94651564708388 + 10.8004625196855 split increased to 2 itime 951494 + itsplit 1 + acceleration/energy drift too large 3.63819631730402 + 10.6806544915120 split increased to 2 itime 952735 + itsplit 1 + acceleration/energy drift too large 4.65954659943822 + 12.6011913051583 split increased to 2 itime 952861 + itsplit 1 + acceleration/energy drift too large 5.32283389703680 + 18.0663082219937 split increased to 2 itime 953529 + itsplit 1 + acceleration/energy drift too large 6.54671208869299 + 45.7271004948395 split increased to 2 itime 953988 + itsplit 1 + acceleration/energy drift too large 12.9186304057457 + 71.8443677945414 split increased to 2 itime 954075 + itsplit 1 + acceleration/energy drift too large 3.06993077903519 + 16.8040697733711 split increased to 4 itime 954075 + itsplit 2 + acceleration/energy drift too large 7.45716286895487 + 28.0598526999336 split increased to 2 itime 954155 + itsplit 1 + acceleration/energy drift too large 5.03355440684063 + 19.2457662443169 split increased to 2 itime 955141 + itsplit 1 + acceleration/energy drift too large 7.26285037695026 + 34.8393410429929 split increased to 2 itime 955617 + itsplit 1 + acceleration/energy drift too large 3.25586966746152 + 24.8582918532117 split increased to 2 itime 957378 + itsplit 1 + acceleration/energy drift too large 7.36081171111861 + 35.0439557985164 split increased to 2 itime 958357 + itsplit 1 + acceleration/energy drift too large 4.77913317601119 + 19.6076647774290 split increased to 2 itime 958358 + itsplit 1 + acceleration/energy drift too large 2.68284546279617 + 12.9143552934310 split increased to 2 itime 959136 + itsplit 1 + acceleration/energy drift too large 2.17930252984218 + 10.6134223362244 split increased to 2 itime 959898 + itsplit 1 + acceleration/energy drift too large 3.87848047589587 + 10.6979333838401 split increased to 2 itime 960225 + itsplit 1 + acceleration/energy drift too large 4.93244608184990 + 20.4641553762086 split increased to 2 itime 960257 + itsplit 1 + acceleration/energy drift too large 6.29629733040839 + 10.8344003026814 split increased to 2 itime 960662 + itsplit 1 + acceleration/energy drift too large 8.52934155080353 + 22.6407248119943 split increased to 2 itime 960803 + itsplit 1 + acceleration/energy drift too large 7.88011753183637 + 24.0957948106039 split increased to 2 itime 961652 + itsplit 1 + acceleration/energy drift too large 4.18389752711200 + 10.4949213263312 split increased to 2 itime 962510 + itsplit 1 + acceleration/energy drift too large 0.805825081040047 + 10.3877106905506 split increased to 2 itime 963439 + itsplit 1 + acceleration/energy drift too large 6.42316272158483 + 15.7972877707128 split increased to 2 itime 963499 + itsplit 1 + acceleration/energy drift too large 10.1332076554098 + 52.1012401768333 split increased to 2 itime 963817 + itsplit 1 + acceleration/energy drift too large 5.03296895583521 + 29.2934100686696 split increased to 2 itime 965061 + itsplit 1 + acceleration/energy drift too large 7.57776780196111 + 28.9091325813743 split increased to 2 itime 965273 + itsplit 1 + acceleration/energy drift too large 4.78057399301857 + 10.0317929944796 split increased to 2 itime 965332 + itsplit 1 + acceleration/energy drift too large 4.57264089640591 + 13.7364806508407 split increased to 2 itime 965454 + itsplit 1 + acceleration/energy drift too large 4.37360561023921 + 12.0205928735955 split increased to 2 itime 965659 + itsplit 1 + acceleration/energy drift too large 5.09574557301345 + 13.6307751226874 split increased to 2 itime 968598 + itsplit 1 + acceleration/energy drift too large 5.93580794929925 + 12.0742760912325 split increased to 2 itime 968706 + itsplit 1 + acceleration/energy drift too large 2.49400575294182 + 10.2649433754522 split increased to 2 itime 969673 + itsplit 1 + acceleration/energy drift too large 6.80392900485317 + 20.8840096374746 split increased to 2 itime 970692 + itsplit 1 + acceleration/energy drift too large 4.31727269870835 + 11.2366203088950 split increased to 2 itime 970781 + itsplit 1 + acceleration/energy drift too large 3.90941435171832 + 10.2306917777120 split increased to 2 itime 971317 + itsplit 1 + acceleration/energy drift too large 4.05493684917329 + 11.4013814539094 split increased to 2 itime 971625 + itsplit 1 + acceleration/energy drift too large 5.14585828925349 + 14.3173038427261 split increased to 2 itime 972783 + itsplit 1 + acceleration/energy drift too large 5.84389284298024 + 12.9470339822220 split increased to 2 itime 972891 + itsplit 1 + acceleration/energy drift too large 8.06092430921085 + 26.1924250506511 split increased to 2 itime 973193 + itsplit 1 + acceleration/energy drift too large 14.7230295744568 + 113.141069657323 split increased to 2 itime 973259 + itsplit 1 + acceleration/energy drift too large 4.73922840589061 + 14.5554238315040 split increased to 2 itime 974066 + itsplit 1 + acceleration/energy drift too large 6.53818567204642 + 12.2092291829967 split increased to 2 itime 975195 + itsplit 1 + acceleration/energy drift too large 7.74440630536367 + 21.6925454570722 split increased to 2 itime 975421 + itsplit 1 + acceleration/energy drift too large 8.22873569089394 + 15.0439908441027 split increased to 2 itime 975526 + itsplit 1 + acceleration/energy drift too large 6.00516120352454 + 10.2099075278580 split increased to 2 itime 975718 + itsplit 1 + acceleration/energy drift too large 3.17301685104448 + 10.7526778385603 split increased to 2 itime 975719 + itsplit 1 + acceleration/energy drift too large 4.40392703467463 + 22.1554080604030 split increased to 2 itime 975950 + itsplit 1 + acceleration/energy drift too large 3.45527867025126 + 10.7004490394735 split increased to 2 itime 976148 + itsplit 1 + acceleration/energy drift too large 2.88484083172782 + 11.5282231732219 split increased to 2 itime 976640 + itsplit 1 + acceleration/energy drift too large 9.14669353280644 + 38.5405462669558 split increased to 2 itime 977075 + itsplit 1 + acceleration/energy drift too large 3.98988088025442 + 18.4844015368068 split increased to 2 itime 978840 + itsplit 1 + acceleration/energy drift too large 6.79896034664798 + 21.8580304748688 split increased to 2 itime 979984 + itsplit 1 + acceleration/energy drift too large 6.30433751553714 + 15.3756921690075 split increased to 2 itime 980279 + itsplit 1 + acceleration/energy drift too large 4.54431540860044 + 11.2331152293881 split increased to 2 itime 981264 + itsplit 1 + acceleration/energy drift too large 15.5556240817969 + 92.6369635862150 split increased to 2 itime 981545 + itsplit 1 + acceleration/energy drift too large 3.80408523820803 + 22.5815744640229 split increased to 4 itime 981545 + itsplit 2 + acceleration/energy drift too large 6.39851884818420 + 20.7322280808761 split increased to 2 itime 982366 + itsplit 1 + acceleration/energy drift too large 3.69041376836452 + 12.3816741092142 split increased to 2 itime 982844 + itsplit 1 + acceleration/energy drift too large 5.52789288010710 + 19.1753731473775 split increased to 2 itime 983885 + itsplit 1 + acceleration/energy drift too large 4.74413992528275 + 18.2219878655614 split increased to 2 itime 984327 + itsplit 1 + acceleration/energy drift too large 11.0433140397897 + 59.6106923563993 split increased to 2 itime 986965 + itsplit 1 + acceleration/energy drift too large 6.33404816220008 + 11.4732644441987 split increased to 2 itime 987254 + itsplit 1 + acceleration/energy drift too large 3.77675753953492 + 12.2555152800928 split increased to 2 itime 987764 + itsplit 1 + acceleration/energy drift too large 3.14330325428754 + 12.6073406461799 split increased to 2 itime 987828 + itsplit 1 + acceleration/energy drift too large 5.98447191088358 + 17.8695780207294 split increased to 2 itime 987894 + itsplit 1 + acceleration/energy drift too large 1.54604353550368 + 13.4599095088509 split increased to 2 itime 989281 + itsplit 1 + acceleration/energy drift too large 5.86769418620529 + 28.0812215827338 split increased to 2 itime 990192 + itsplit 1 + acceleration/energy drift too large 4.63916153306711 + 14.4422583936460 split increased to 2 itime 991321 + itsplit 1 + acceleration/energy drift too large 8.28898816676902 + 10.5013153708368 split increased to 2 itime 991322 + itsplit 1 + acceleration/energy drift too large 9.17232004650097 + 36.3903943851849 split increased to 2 itime 991403 + itsplit 1 + acceleration/energy drift too large 4.80235357692955 + 11.4512862678628 split increased to 2 itime 992095 + itsplit 1 + acceleration/energy drift too large 3.25350106908407 + 19.8842591771854 split increased to 2 itime 993275 + itsplit 1 + acceleration/energy drift too large 5.33782793412984 + 12.2713080656637 split increased to 2 itime 993452 + itsplit 1 + acceleration/energy drift too large 1.38368830206314 + 10.7486224244038 split increased to 2 itime 993453 + itsplit 1 + acceleration/energy drift too large 8.82903582315319 + 62.2861371355850 split increased to 2 itime 993626 + itsplit 1 + acceleration/energy drift too large 3.45258060974046 + 38.7073188322017 split increased to 4 itime 993626 + itsplit 2 + acceleration/energy drift too large 1.26147135900123 + 21.0502826633194 split increased to 8 itime 993626 + itsplit 4 + acceleration/energy drift too large 5.42457939560816 + 13.3025917626364 split increased to 2 itime 994772 + itsplit 1 + acceleration/energy drift too large 5.09713535513759 + 17.9134183802810 split increased to 2 itime 995894 + itsplit 1 + acceleration/energy drift too large 3.29419385284063 + 28.8116079678942 split increased to 2 itime 997735 + itsplit 1 + acceleration/energy drift too large 2.21918678113260 + 12.6545575657409 split increased to 2 itime 999347 + itsplit 1 + acceleration/energy drift too large 6.21456424733704 + 20.5091547325971 split increased to 2 itime 782034 + itsplit 1 + acceleration/energy drift too large 6.04296269345653 + 39.7285405507645 split increased to 2 itime 782654 + itsplit 1 + acceleration/energy drift too large 3.08704566103749 + 16.7710847482561 split increased to 2 itime 783078 + itsplit 1 + acceleration/energy drift too large 4.74180282241288 + 11.4278026901682 split increased to 2 itime 783219 + itsplit 1 + acceleration/energy drift too large 5.28671366492791 + 30.6270156509966 split increased to 2 itime 785165 + itsplit 1 + acceleration/energy drift too large 5.05037915970403 + 26.2269293055683 split increased to 2 itime 785464 + itsplit 1 + acceleration/energy drift too large 4.37395809669814 + 18.9237858643083 split increased to 2 itime 785508 + itsplit 1 + acceleration/energy drift too large 7.56491922784317 + 29.0992792927548 split increased to 2 itime 786340 + itsplit 1 + acceleration/energy drift too large 3.17977344530074 + 10.3358052835530 split increased to 2 itime 786832 + itsplit 1 + acceleration/energy drift too large 4.62461828664598 + 27.4399242347555 split increased to 2 itime 787063 + itsplit 1 + acceleration/energy drift too large 3.89311703093097 + 12.7596863235173 split increased to 2 itime 787208 + itsplit 1 + acceleration/energy drift too large 3.47990821419770 + 15.0826517484480 split increased to 2 itime 788111 + itsplit 1 + acceleration/energy drift too large 2.89454161303975 + 10.6332166233339 split increased to 2 itime 788870 + itsplit 1 + acceleration/energy drift too large 5.17807873934461 + 21.3244626992580 split increased to 2 itime 788871 + itsplit 1 + acceleration/energy drift too large 3.94018274379936 + 17.2708385696713 split increased to 2 itime 790780 + itsplit 1 + acceleration/energy drift too large 6.70238619483878 + 14.6433876698985 split increased to 2 itime 792751 + itsplit 1 + acceleration/energy drift too large 2.66304109985288 + 23.3230427933510 split increased to 2 itime 793698 + itsplit 1 + acceleration/energy drift too large 14.4233987234888 + 87.3355607999217 split increased to 2 itime 793754 + itsplit 1 + acceleration/energy drift too large 8.66503831262433 + 33.4639289140655 split increased to 2 itime 794126 + itsplit 1 + acceleration/energy drift too large 5.82912178585713 + 26.2650719484991 split increased to 2 itime 795031 + itsplit 1 + acceleration/energy drift too large 5.36621988992306 + 11.6605135432986 split increased to 2 itime 795601 + itsplit 1 + acceleration/energy drift too large 4.98349125879051 + 16.3528780220282 split increased to 2 itime 796298 + itsplit 1 + acceleration/energy drift too large 3.97683146005177 + 13.9593502145662 split increased to 2 itime 796978 + itsplit 1 + acceleration/energy drift too large 2.06630320586857 + 10.2297355827311 split increased to 2 itime 797124 + itsplit 1 + acceleration/energy drift too large 4.27913173470927 + 17.6261011608019 split increased to 2 itime 797526 + itsplit 1 + acceleration/energy drift too large 5.21874963947020 + 19.2189757879886 split increased to 2 itime 798002 + itsplit 1 + acceleration/energy drift too large 5.62632734942049 + 11.4889618148002 split increased to 2 itime 798504 + itsplit 1 + acceleration/energy drift too large 7.03147910528293 + 34.2102406495026 split increased to 2 itime 798755 + itsplit 1 + acceleration/energy drift too large 5.61355709086480 + 18.1204525171193 split increased to 2 itime 799263 + itsplit 1 + acceleration/energy drift too large 2.89711228818948 + 14.5703915915707 split increased to 2 itime 799526 + itsplit 1 + acceleration/energy drift too large 4.70271492572683 + 10.3736641937460 split increased to 2 itime 801042 + itsplit 1 + acceleration/energy drift too large 3.59930234349702 + 12.5054699978508 split increased to 2 itime 801603 + itsplit 1 + acceleration/energy drift too large 4.11607255578808 + 12.7825485477051 split increased to 2 itime 802059 + itsplit 1 + acceleration/energy drift too large 5.44410921346200 + 14.9542763047781 split increased to 2 itime 802094 + itsplit 1 + acceleration/energy drift too large 4.24955371691849 + 13.2866262214575 split increased to 2 itime 803014 + itsplit 1 + acceleration/energy drift too large 2.21455608061375 + 10.0540776389737 split increased to 2 itime 803263 + itsplit 1 + acceleration/energy drift too large 6.22952781072910 + 10.9131306986592 split increased to 2 itime 804146 + itsplit 1 + acceleration/energy drift too large 6.53004577673538 + 12.6772229625695 split increased to 2 itime 804207 + itsplit 1 + acceleration/energy drift too large 6.57573399977854 + 22.2626599406698 split increased to 2 itime 804386 + itsplit 1 + acceleration/energy drift too large 4.58836785715367 + 10.9433954730168 split increased to 2 itime 805163 + itsplit 1 + acceleration/energy drift too large 5.08117178085402 + 12.5190223385720 split increased to 2 itime 806610 + itsplit 1 + acceleration/energy drift too large 2.00041779284351 + 11.7680930393031 split increased to 2 itime 806644 + itsplit 1 + acceleration/energy drift too large 3.20315221702619 + 14.5435061806985 split increased to 2 itime 807087 + itsplit 1 + acceleration/energy drift too large 6.00694863672063 + 12.9836269298902 split increased to 2 itime 808269 + itsplit 1 + acceleration/energy drift too large 3.88735701470542 + 11.1326727395844 split increased to 2 itime 808565 + itsplit 1 + acceleration/energy drift too large 5.23602579157336 + 15.3552946889978 split increased to 2 itime 812703 + itsplit 1 + acceleration/energy drift too large 5.50763018306857 + 17.8070393159583 split increased to 2 itime 815120 + itsplit 1 + acceleration/energy drift too large 9.82940324277151 + 45.3708192828609 split increased to 2 itime 816899 + itsplit 1 + acceleration/energy drift too large 7.17261994919286 + 57.1796162564049 split increased to 2 itime 816903 + itsplit 1 + acceleration/energy drift too large 5.37131371693441 + 29.4346000705334 split increased to 2 itime 816988 + itsplit 1 + acceleration/energy drift too large 3.73791973009595 + 10.5370013993292 split increased to 2 itime 818684 + itsplit 1 + acceleration/energy drift too large 4.51233268796261 + 10.2804842317749 split increased to 2 itime 818967 + itsplit 1 + acceleration/energy drift too large 3.97605604700878 + 11.9456523583105 split increased to 2 itime 819144 + itsplit 1 + acceleration/energy drift too large 3.98094137060445 + 19.8135128744152 split increased to 2 itime 819944 + itsplit 1 + acceleration/energy drift too large 4.47162979841345 + 25.1841993412759 split increased to 2 itime 820005 + itsplit 1 + acceleration/energy drift too large 4.46618172740688 + 17.8048895284522 split increased to 2 itime 821194 + itsplit 1 + acceleration/energy drift too large 5.19638788690137 + 21.7846030399496 split increased to 2 itime 821209 + itsplit 1 + acceleration/energy drift too large 4.01718857309862 + 14.7483499867185 split increased to 2 itime 824143 + itsplit 1 + acceleration/energy drift too large 6.80770258276110 + 12.7819017518778 split increased to 2 itime 824626 + itsplit 1 + acceleration/energy drift too large 8.18309085198647 + 29.0130781579518 split increased to 2 itime 824723 + itsplit 1 + acceleration/energy drift too large 5.51204067901000 + 13.5521130260223 split increased to 2 itime 825357 + itsplit 1 + acceleration/energy drift too large 6.04848088928104 + 14.4960194786685 split increased to 2 itime 825483 + itsplit 1 + acceleration/energy drift too large 6.39222990325148 + 22.7619446533607 split increased to 2 itime 825517 + itsplit 1 + acceleration/energy drift too large 2.58808198217695 + 13.4648751512547 split increased to 2 itime 826349 + itsplit 1 + acceleration/energy drift too large 5.35918338613712 + 33.9487253201578 split increased to 2 itime 827123 + itsplit 1 + acceleration/energy drift too large 8.51219913749845 + 29.1395646835775 split increased to 2 itime 828003 + itsplit 1 + acceleration/energy drift too large 5.25726212923955 + 10.9791582349979 split increased to 2 itime 828004 + itsplit 1 + acceleration/energy drift too large 2.22002103110716 + 12.2259093515532 split increased to 2 itime 828056 + itsplit 1 + acceleration/energy drift too large 7.25007288101424 + 32.4822424084046 split increased to 2 itime 828244 + itsplit 1 + acceleration/energy drift too large 4.65365597442920 + 10.9327170574550 split increased to 2 itime 828288 + itsplit 1 + acceleration/energy drift too large 3.03763092217941 + 19.9657062759130 split increased to 2 itime 828622 + itsplit 1 + acceleration/energy drift too large 9.30626283116604 + 20.6884441824176 split increased to 2 itime 828708 + itsplit 1 + acceleration/energy drift too large 3.26335036795388 + 10.8310520459451 split increased to 2 itime 828825 + itsplit 1 + acceleration/energy drift too large 4.36966937251117 + 13.6068688767655 split increased to 2 itime 832550 + itsplit 1 + acceleration/energy drift too large 3.85217450164622 + 18.6296256456835 split increased to 2 itime 833069 + itsplit 1 + acceleration/energy drift too large 6.89241755821048 + 19.2821993560718 split increased to 2 itime 833588 + itsplit 1 + acceleration/energy drift too large 4.72640744120913 + 26.2863458810265 split increased to 2 itime 833780 + itsplit 1 + acceleration/energy drift too large 2.47410003547624 + 14.9303278400764 split increased to 2 itime 836456 + itsplit 1 + acceleration/energy drift too large 2.70150003692594 + 13.6930363396554 split increased to 2 itime 836571 + itsplit 1 + acceleration/energy drift too large 6.89246087360356 + 25.4231874215859 split increased to 2 itime 836890 + itsplit 1 + acceleration/energy drift too large 6.58228028400917 + 13.2066459970475 split increased to 2 itime 841029 + itsplit 1 + acceleration/energy drift too large 4.65963289855846 + 24.9849716181275 split increased to 2 itime 841727 + itsplit 1 + acceleration/energy drift too large 10.4730762684021 + 55.0562475422075 split increased to 2 itime 841749 + itsplit 1 + acceleration/energy drift too large 6.58414451129886 + 20.0988277600584 split increased to 2 itime 841953 + itsplit 1 + acceleration/energy drift too large 2.73134664692783 + 23.8986227528637 split increased to 2 itime 843268 + itsplit 1 + acceleration/energy drift too large 3.07854333391217 + 16.2319414784551 split increased to 2 itime 843269 + itsplit 1 + acceleration/energy drift too large 2.15019422188713 + 13.7997212897011 split increased to 2 itime 844040 + itsplit 1 + acceleration/energy drift too large 5.40503285903725 + 18.2497377426569 split increased to 2 itime 844293 + itsplit 1 + acceleration/energy drift too large 6.06411291859736 + 23.7049497917639 split increased to 2 itime 846046 + itsplit 1 + acceleration/energy drift too large 9.49585892006959 + 41.0573315089520 split increased to 2 itime 847631 + itsplit 1 + acceleration/energy drift too large 6.84867016773524 + 12.5507494260803 split increased to 2 itime 849717 + itsplit 1 + acceleration/energy drift too large 5.95427361235897 + 21.5554399778054 split increased to 2 itime 850244 + itsplit 1 + acceleration/energy drift too large 1.99197465004890 + 11.9875773269802 split increased to 2 itime 850463 + itsplit 1 + acceleration/energy drift too large 5.24559288675368 + 13.8780772231511 split increased to 2 itime 850871 + itsplit 1 + acceleration/energy drift too large 7.80169945707241 + 31.9838675939884 split increased to 2 itime 851272 + itsplit 1 + acceleration/energy drift too large 5.93986085798369 + 14.5145722408538 split increased to 2 itime 853812 + itsplit 1 + acceleration/energy drift too large 5.12196300098987 + 27.6218044721015 split increased to 2 itime 854655 + itsplit 1 + acceleration/energy drift too large 6.59277779008335 + 30.6452513059686 split increased to 2 itime 856910 + itsplit 1 + acceleration/energy drift too large 2.65050360458462 + 10.4991604654956 split increased to 2 itime 857043 + itsplit 1 + acceleration/energy drift too large 4.95711696919992 + 11.4884928374075 split increased to 2 itime 857284 + itsplit 1 + acceleration/energy drift too large 14.7578397829369 + 84.5558951168777 split increased to 2 itime 857387 + itsplit 1 + acceleration/energy drift too large 3.52524744599626 + 19.7135479427031 split increased to 4 itime 857387 + itsplit 2 + acceleration/energy drift too large 4.98574521078405 + 16.2089094482702 split increased to 2 itime 857779 + itsplit 1 + acceleration/energy drift too large 3.64501440135924 + 10.9586202116091 split increased to 2 itime 857819 + itsplit 1 + acceleration/energy drift too large 3.64825468432081 + 12.1178321358352 split increased to 2 itime 860598 + itsplit 1 + acceleration/energy drift too large 5.16972170661656 + 16.6197833308872 split increased to 2 itime 860850 + itsplit 1 + acceleration/energy drift too large 5.59882760129512 + 24.0890443540017 split increased to 2 itime 861485 + itsplit 1 + acceleration/energy drift too large 5.62751247465567 + 33.4690043758590 split increased to 2 itime 863503 + itsplit 1 + acceleration/energy drift too large 10.6621352654139 + 50.5861388660593 split increased to 2 itime 864616 + itsplit 1 + acceleration/energy drift too large 3.58400769999797 + 16.3405550529636 split increased to 2 itime 864689 + itsplit 1 + acceleration/energy drift too large 4.84130004630976 + 22.8404425277722 split increased to 2 itime 865796 + itsplit 1 + acceleration/energy drift too large 12.5933443215130 + 52.0746761841701 split increased to 2 itime 865804 + itsplit 1 + acceleration/energy drift too large 3.00256665376118 + 12.4354098642575 split increased to 4 itime 865804 + itsplit 2 + acceleration/energy drift too large 2.38316676887279 + 13.3042912248923 split increased to 2 itime 866191 + itsplit 1 + acceleration/energy drift too large 5.12493756475368 + 17.3421514526116 split increased to 2 itime 870108 + itsplit 1 + acceleration/energy drift too large 1.87178954334504 + 15.6084060070583 split increased to 2 itime 870109 + itsplit 1 + acceleration/energy drift too large 4.11804921918529 + 19.4677877608728 split increased to 2 itime 870699 + itsplit 1 + acceleration/energy drift too large 3.55597493211009 + 10.1772287837167 split increased to 2 itime 871490 + itsplit 1 + acceleration/energy drift too large 4.99594706492258 + 17.1690678121618 split increased to 2 itime 872019 + itsplit 1 + acceleration/energy drift too large 5.23554086732306 + 15.5604660963721 split increased to 2 itime 872511 + itsplit 1 + acceleration/energy drift too large 5.38842857208571 + 21.7749471850269 split increased to 2 itime 873140 + itsplit 1 + acceleration/energy drift too large 13.2832209643726 + 72.5526227533918 split increased to 2 itime 874387 + itsplit 1 + acceleration/energy drift too large 2.22384298064612 + 10.2134529857061 split increased to 2 itime 876697 + itsplit 1 + acceleration/energy drift too large 5.09256722847410 + 10.4218533162254 split increased to 2 itime 877044 + itsplit 1 + acceleration/energy drift too large 6.17989263192406 + 25.7846793009901 split increased to 2 itime 877045 + itsplit 1 + acceleration/energy drift too large 3.93374790334556 + 10.2265011926118 split increased to 2 itime 877714 + itsplit 1 + acceleration/energy drift too large 10.5608274750483 + 50.8107639632892 split increased to 2 itime 879839 + itsplit 1 + acceleration/energy drift too large 4.08385792666665 + 16.9619354366758 split increased to 2 itime 879871 + itsplit 1 + acceleration/energy drift too large 5.63561717748176 + 14.1573391630806 split increased to 2 itime 882940 + itsplit 1 + acceleration/energy drift too large 13.3811705489131 + 73.8268660063527 split increased to 2 itime 883167 + itsplit 1 + acceleration/energy drift too large 3.04304230637527 + 10.3751551537560 split increased to 2 itime 886442 + itsplit 1 + acceleration/energy drift too large 7.75593972769406 + 36.3893846261413 split increased to 2 itime 886630 + itsplit 1 + acceleration/energy drift too large 6.34964282328853 + 12.4573578803936 split increased to 2 itime 888877 + itsplit 1 + acceleration/energy drift too large 4.06228088763874 + 17.2518362304324 split increased to 2 itime 888913 + itsplit 1 + acceleration/energy drift too large 2.73512001650103 + 11.0437384292623 split increased to 2 itime 889016 + itsplit 1 + acceleration/energy drift too large 3.45720836130734 + 15.2840972810258 split increased to 2 itime 893511 + itsplit 1 + acceleration/energy drift too large 7.06399460738617 + 31.3947325220141 split increased to 2 itime 894416 + itsplit 1 + acceleration/energy drift too large 3.79172571219395 + 12.1014062367163 split increased to 2 itime 895462 + itsplit 1 + acceleration/energy drift too large 6.07146124356177 + 19.3185242335382 split increased to 2 itime 895521 + itsplit 1 + acceleration/energy drift too large 4.41714798195808 + 14.3383674990553 split increased to 2 itime 896189 + itsplit 1 + acceleration/energy drift too large 6.72402499275470 + 16.1537259961023 split increased to 2 itime 897111 + itsplit 1 + acceleration/energy drift too large 4.74371237049420 + 20.4020467959590 split increased to 2 itime 898961 + itsplit 1 + acceleration/energy drift too large 6.22218055171145 + 17.5246728753933 split increased to 2 itime 900451 + itsplit 1 + acceleration/energy drift too large 4.48692549599835 + 15.0408921685280 split increased to 2 itime 901345 + itsplit 1 + acceleration/energy drift too large 6.66049915523723 + 15.0382900916901 split increased to 2 itime 902036 + itsplit 1 + acceleration/energy drift too large 2.38934077300739 + 11.4909982168933 split increased to 2 itime 902736 + itsplit 1 + acceleration/energy drift too large 4.46130359570694 + 12.3542920487600 split increased to 2 itime 902769 + itsplit 1 + acceleration/energy drift too large 11.6745465460361 + 53.5637103137502 split increased to 2 itime 903555 + itsplit 1 + acceleration/energy drift too large 2.87948297625381 + 10.0005967520429 split increased to 2 itime 904606 + itsplit 1 + acceleration/energy drift too large 6.64050854650997 + 21.2390329756420 split increased to 2 itime 906381 + itsplit 1 + acceleration/energy drift too large 7.93666305868328 + 31.2697866795747 split increased to 2 itime 907360 + itsplit 1 + acceleration/energy drift too large 3.04852203417470 + 23.5473164397248 split increased to 2 itime 908218 + itsplit 1 + acceleration/energy drift too large 5.83285229626281 + 16.3801362190518 split increased to 2 itime 908376 + itsplit 1 + acceleration/energy drift too large 5.87202358634285 + 31.4236842550820 split increased to 2 itime 908923 + itsplit 1 + acceleration/energy drift too large 2.63709463102896 + 11.4786630376924 split increased to 2 itime 909427 + itsplit 1 + acceleration/energy drift too large 4.51232763210260 + 14.4010243118270 split increased to 2 itime 909616 + itsplit 1 + acceleration/energy drift too large 5.16006312679187 + 30.4368065475275 split increased to 2 itime 909938 + itsplit 1 + acceleration/energy drift too large 3.88011842617748 + 12.9704398076815 split increased to 2 itime 910774 + itsplit 1 + acceleration/energy drift too large 5.09570525822413 + 12.8237810169997 split increased to 2 itime 912517 + itsplit 1 + acceleration/energy drift too large 2.53423079419721 + 13.4140873948982 split increased to 2 itime 912599 + itsplit 1 + acceleration/energy drift too large 2.58889602724648 + 13.1788684158527 split increased to 2 itime 913400 + itsplit 1 + acceleration/energy drift too large 5.57096506894486 + 14.9216142452677 split increased to 2 itime 914612 + itsplit 1 + acceleration/energy drift too large 4.62304707438988 + 28.2605946287870 split increased to 2 itime 914786 + itsplit 1 + acceleration/energy drift too large 3.70882637912976 + 14.7366003539854 split increased to 2 itime 916371 + itsplit 1 + acceleration/energy drift too large 5.63346300170837 + 15.6759176946935 split increased to 2 itime 921193 + itsplit 1 + acceleration/energy drift too large 5.27607176689966 + 14.4036996418514 split increased to 2 itime 921242 + itsplit 1 + acceleration/energy drift too large 11.8875293666971 + 66.4880884196461 split increased to 2 itime 922743 + itsplit 1 + acceleration/energy drift too large 6.25523827520867 + 18.2204113835219 split increased to 2 itime 923819 + itsplit 1 + acceleration/energy drift too large 7.08332231568910 + 23.6658334647303 split increased to 2 itime 925334 + itsplit 1 + acceleration/energy drift too large 3.52574239661993 + 13.1507767063179 split increased to 2 itime 926190 + itsplit 1 + acceleration/energy drift too large 2.99196852484600 + 18.8301634599114 split increased to 2 itime 926281 + itsplit 1 + acceleration/energy drift too large 2.43607277510803 + 12.1733690651051 split increased to 2 itime 926806 + itsplit 1 + acceleration/energy drift too large 5.16877561117513 + 36.5439817855533 split increased to 2 itime 928873 + itsplit 1 + acceleration/energy drift too large 4.75747677280798 + 21.5602485118492 split increased to 2 itime 928946 + itsplit 1 + acceleration/energy drift too large 6.58913385636469 + 15.6628720076176 split increased to 2 itime 930633 + itsplit 1 + acceleration/energy drift too large 6.73299898378844 + 19.6016030597641 split increased to 2 itime 932045 + itsplit 1 + acceleration/energy drift too large 5.05335572594271 + 29.0420925535835 split increased to 2 itime 932648 + itsplit 1 + acceleration/energy drift too large 4.05396805183875 + 10.7249859589446 split increased to 2 itime 933626 + itsplit 1 + acceleration/energy drift too large 4.60719585894505 + 10.1186358283041 split increased to 2 itime 934165 + itsplit 1 + acceleration/energy drift too large 8.02042472675005 + 25.8151114945533 split increased to 2 itime 934828 + itsplit 1 + acceleration/energy drift too large 6.83556872617035 + 11.1444447410184 split increased to 2 itime 935166 + itsplit 1 + acceleration/energy drift too large 1.77566138938526 + 10.2061000319438 split increased to 2 itime 935723 + itsplit 1 + acceleration/energy drift too large 2.79038124417664 + 10.4442028431630 split increased to 2 itime 938427 + itsplit 1 + acceleration/energy drift too large 2.87660160162773 + 11.1388201278331 split increased to 2 itime 938490 + itsplit 1 + acceleration/energy drift too large 3.24039575424352 + 21.4419065698137 split increased to 2 itime 938672 + itsplit 1 + acceleration/energy drift too large 2.28197700047748 + 12.3674064110558 split increased to 2 itime 939550 + itsplit 1 + acceleration/energy drift too large 2.54705907147163 + 15.0580384616013 split increased to 2 itime 939609 + itsplit 1 + acceleration/energy drift too large 4.23343839872194 + 10.5812067996153 split increased to 2 itime 941415 + itsplit 1 + acceleration/energy drift too large 2.51940013792099 + 13.2512047398929 split increased to 2 itime 943178 + itsplit 1 + acceleration/energy drift too large 9.02537767435140 + 33.5487517218132 split increased to 2 itime 945637 + itsplit 1 + acceleration/energy drift too large 7.24400244632912 + 23.7176245866134 split increased to 2 itime 947499 + itsplit 1 + acceleration/energy drift too large 3.11238732580054 + 16.9064786075277 split increased to 2 itime 947831 + itsplit 1 + acceleration/energy drift too large 4.80294565753428 + 12.9452773687047 split increased to 2 itime 947897 + itsplit 1 + acceleration/energy drift too large 4.57045093168956 + 11.0184734262131 split increased to 2 itime 948762 + itsplit 1 + acceleration/energy drift too large 9.97610756926276 + 43.6084276494948 split increased to 2 itime 949025 + itsplit 1 + acceleration/energy drift too large 2.25284339674438 + 15.2706292757727 split increased to 2 itime 949404 + itsplit 1 + acceleration/energy drift too large 4.48962241111869 + 14.5303305312199 split increased to 2 itime 950520 + itsplit 1 + acceleration/energy drift too large 6.82475828761816 + 40.3614652656590 split increased to 2 itime 951893 + itsplit 1 + acceleration/energy drift too large 5.23633530551505 + 10.2042607830748 split increased to 2 itime 952369 + itsplit 1 + acceleration/energy drift too large 10.6178945411945 + 51.8830993751425 split increased to 2 itime 952505 + itsplit 1 + acceleration/energy drift too large 3.99888866327590 + 11.9636665814561 split increased to 2 itime 952506 + itsplit 1 + acceleration/energy drift too large 4.77398312999772 + 22.7162306244052 split increased to 2 itime 952828 + itsplit 1 + acceleration/energy drift too large 4.91764399507647 + 13.8328715877343 split increased to 2 itime 952977 + itsplit 1 + acceleration/energy drift too large 4.51030158738467 + 15.9539564423281 split increased to 2 itime 953024 + itsplit 1 + acceleration/energy drift too large 4.17178914800079 + 23.2813501173482 split increased to 2 itime 953054 + itsplit 1 + acceleration/energy drift too large 4.04460624144323 + 14.2845244046447 split increased to 2 itime 953372 + itsplit 1 + acceleration/energy drift too large 5.18520542659708 + 29.3099903346676 split increased to 2 itime 953590 + itsplit 1 + acceleration/energy drift too large 2.83450604468241 + 12.4584534033156 split increased to 2 itime 954968 + itsplit 1 + acceleration/energy drift too large 6.66834792288569 + 16.9457958609914 split increased to 2 itime 956029 + itsplit 1 + acceleration/energy drift too large 6.84816443810886 + 24.2951398119104 split increased to 2 itime 956149 + itsplit 1 + acceleration/energy drift too large 12.8022290842689 + 90.3475886498427 split increased to 2 itime 956731 + itsplit 1 + acceleration/energy drift too large 10.1576380675211 + 63.4596264279060 split increased to 2 itime 957277 + itsplit 1 + acceleration/energy drift too large 6.30502040212083 + 45.3024160538446 split increased to 2 itime 957352 + itsplit 1 + acceleration/energy drift too large 5.54235776117436 + 20.8291680527128 split increased to 2 itime 957530 + itsplit 1 + acceleration/energy drift too large 5.87953305135011 + 29.1384969869846 split increased to 2 itime 959114 + itsplit 1 + acceleration/energy drift too large 3.44695970545889 + 16.4036153543928 split increased to 2 itime 960317 + itsplit 1 + acceleration/energy drift too large 5.00155029163243 + 14.7360486883242 split increased to 2 itime 960724 + itsplit 1 + acceleration/energy drift too large 11.8918793569808 + 55.5713703880680 split increased to 2 itime 961718 + itsplit 1 + acceleration/energy drift too large 4.40325702939305 + 10.5667872884111 split increased to 2 itime 963047 + itsplit 1 + acceleration/energy drift too large 3.49050194699270 + 11.5559527254589 split increased to 2 itime 965690 + itsplit 1 + acceleration/energy drift too large 4.70341484870468 + 15.6140586525435 split increased to 2 itime 965758 + itsplit 1 + acceleration/energy drift too large 4.73062298713342 + 21.4810507171343 split increased to 2 itime 966558 + itsplit 1 + acceleration/energy drift too large 3.35852908640976 + 14.4925174471978 split increased to 2 itime 966996 + itsplit 1 + acceleration/energy drift too large 6.32631217996292 + 14.7116515783675 split increased to 2 itime 969212 + itsplit 1 + acceleration/energy drift too large 2.98665783314972 + 20.8582377204201 split increased to 2 itime 969253 + itsplit 1 + acceleration/energy drift too large 4.94842644602558 + 21.4025137487707 split increased to 2 itime 969632 + itsplit 1 + acceleration/energy drift too large 5.35334842316700 + 25.5779024024468 split increased to 2 itime 969646 + itsplit 1 + acceleration/energy drift too large 3.09550492333058 + 12.6589463894896 split increased to 2 itime 971333 + itsplit 1 + acceleration/energy drift too large 8.90970426566843 + 35.2556751877706 split increased to 2 itime 971378 + itsplit 1 + acceleration/energy drift too large 4.25845144928750 + 13.7845800376960 split increased to 2 itime 973037 + itsplit 1 + acceleration/energy drift too large 8.09207421028982 + 30.9724241427670 split increased to 2 itime 974114 + itsplit 1 + acceleration/energy drift too large 7.19305350913725 + 26.7784673809726 split increased to 2 itime 974818 + itsplit 1 + acceleration/energy drift too large 3.60027048926896 + 18.5914021666366 split increased to 2 itime 977184 + itsplit 1 + acceleration/energy drift too large 4.58456091694944 + 19.7827905050573 split increased to 2 itime 977612 + itsplit 1 + acceleration/energy drift too large 16.4170426703980 + 82.4495846196781 split increased to 2 itime 977966 + itsplit 1 + acceleration/energy drift too large 4.53280300922138 + 20.7688113546273 split increased to 2 itime 979645 + itsplit 1 + acceleration/energy drift too large 12.8868311760275 + 78.9901298561981 split increased to 2 itime 981702 + itsplit 1 + acceleration/energy drift too large 2.49512658379717 + 11.8483971349303 split increased to 4 itime 981702 + itsplit 1 + acceleration/energy drift too large 10.5720443275952 + 61.5108314295665 split increased to 2 itime 982276 + itsplit 1 + acceleration/energy drift too large 4.05315845567687 + 20.4647306742652 split increased to 4 itime 982276 + itsplit 1 + acceleration/energy drift too large 2.81779136037805 + 20.9772965297733 split increased to 2 itime 985247 + itsplit 1 + acceleration/energy drift too large 2.06541488560070 + 14.0875381107361 split increased to 2 itime 985534 + itsplit 1 + acceleration/energy drift too large 6.49278145197624 + 11.8933747904401 split increased to 2 itime 985955 + itsplit 1 + acceleration/energy drift too large 8.18899887006393 + 29.1451965324351 split increased to 2 itime 986498 + itsplit 1 + acceleration/energy drift too large 11.9758660247137 + 50.5853836217740 split increased to 2 itime 987167 + itsplit 1 + acceleration/energy drift too large 4.75823686937165 + 15.0484470465406 split increased to 2 itime 987932 + itsplit 1 + acceleration/energy drift too large 4.62229196791022 + 23.4099995075248 split increased to 2 itime 989480 + itsplit 1 + acceleration/energy drift too large 6.43580904992785 + 10.8784081076866 split increased to 2 itime 991386 + itsplit 1 + acceleration/energy drift too large 4.96824456776262 + 12.1082576818177 split increased to 2 itime 992289 + itsplit 1 + acceleration/energy drift too large 8.78292687550340 + 23.9189085452966 split increased to 2 itime 992316 + itsplit 1 + acceleration/energy drift too large 4.23166796991109 + 18.3364261642933 split increased to 2 itime 992837 + itsplit 1 + acceleration/energy drift too large 8.18448762419066 + 25.2255052893101 split increased to 2 itime 993829 + itsplit 1 + acceleration/energy drift too large 10.4657262945002 + 51.0498220467588 split increased to 2 itime 994255 + itsplit 1 + acceleration/energy drift too large 4.16401965925272 + 11.1765680180687 split increased to 2 itime 997341 + itsplit 1 + acceleration/energy drift too large 6.77489113400407 + 31.5157829423959 split increased to 2 itime 997630 + itsplit 1 + acceleration/energy drift too large 6.22003643328108 + 15.6894304117974 split increased to 2 itime 997962 + itsplit 1 + acceleration/energy drift too large 8.02629312791531 + 18.5951224238771 split increased to 2 itime 998629 + itsplit 1 + acceleration/energy drift too large 3.68928646420123 + 11.1814718525045 split increased to 2 itime 998746 + itsplit 1 + acceleration/energy drift too large 2.63933963327644 + 10.0170201844085 split increased to 2 itime 998834 + itsplit 1 + acceleration/energy drift too large 4.65694757844660 + 19.9043578564380 split increased to 2 itime 999845 + itsplit 1 + acceleration/energy drift too large 7.38242857375037 + 13.5601059099465 split increased to 2 itime 834320 + itsplit 1 + acceleration/energy drift too large 4.87389310904192 + 10.4444344503029 split increased to 2 itime 836359 + itsplit 1 + acceleration/energy drift too large 2.76291668165554 + 11.3075931553313 split increased to 2 itime 836368 + itsplit 1 + acceleration/energy drift too large 2.72544090381323 + 12.6306277494120 split increased to 2 itime 836390 + itsplit 1 + acceleration/energy drift too large 2.95860260174669 + 10.3755913853919 split increased to 2 itime 836397 + itsplit 1 + acceleration/energy drift too large 4.94999054980687 + 10.8324935113052 split increased to 2 itime 836460 + itsplit 1 + acceleration/energy drift too large 2.84872516185981 + 14.7825546019076 split increased to 2 itime 837598 + itsplit 1 + acceleration/energy drift too large 7.30535545903849 + 28.1585217501187 split increased to 2 itime 837828 + itsplit 1 + acceleration/energy drift too large 8.14934524611637 + 28.1239755736464 split increased to 2 itime 838363 + itsplit 1 + acceleration/energy drift too large 11.7620083814208 + 53.7672852441997 split increased to 2 itime 839292 + itsplit 1 + acceleration/energy drift too large 3.59339760433469 + 20.4769502786977 split increased to 4 itime 839292 + itsplit 1 + acceleration/energy drift too large 4.00105151644928 + 14.9034747415637 split increased to 2 itime 840185 + itsplit 1 + acceleration/energy drift too large 3.35902162164067 + 11.0124877957984 split increased to 2 itime 843671 + itsplit 1 + acceleration/energy drift too large 3.60486639007661 + 13.1594267116137 split increased to 2 itime 843691 + itsplit 1 + acceleration/energy drift too large 4.24994999215038 + 10.7215331522228 split increased to 2 itime 843695 + itsplit 1 + acceleration/energy drift too large 6.68460656268770 + 13.6885778160024 split increased to 2 itime 843697 + itsplit 1 + acceleration/energy drift too large 2.82899465902931 + 12.3590182103720 split increased to 2 itime 843698 + itsplit 1 + acceleration/energy drift too large 6.16949022131167 + 11.5727865929493 split increased to 2 itime 843703 + itsplit 1 + acceleration/energy drift too large 4.56159808911205 + 14.1369464854176 split increased to 2 itime 843705 + itsplit 1 + acceleration/energy drift too large 5.68891341997533 + 15.8617159819990 split increased to 2 itime 843706 + itsplit 1 + acceleration/energy drift too large 8.17413957393906 + 24.4501425642212 split increased to 2 itime 844655 + itsplit 1 + acceleration/energy drift too large 4.64557854133742 + 25.8184445269582 split increased to 2 itime 846200 + itsplit 1 + acceleration/energy drift too large 8.44536288645902 + 19.2716784331578 split increased to 2 itime 846671 + itsplit 1 + acceleration/energy drift too large 10.5801170763820 + 42.5529130965633 split increased to 2 itime 847507 + itsplit 1 + acceleration/energy drift too large 3.53923269875989 + 13.2560302978484 split increased to 2 itime 847508 + itsplit 1 + acceleration/energy drift too large 13.2748381699417 + 47.4436968459825 split increased to 2 itime 847718 + itsplit 1 + acceleration/energy drift too large 2.61132880614360 + 12.2864299370924 split increased to 4 itime 847718 + itsplit 1 + acceleration/energy drift too large 3.66522062677150 + 14.5949794895396 split increased to 2 itime 847785 + itsplit 1 + acceleration/energy drift too large 3.15424282377500 + 11.2749911629087 split increased to 2 itime 848186 + itsplit 1 + acceleration/energy drift too large 10.0019649501807 + 35.5503498991597 split increased to 2 itime 848676 + itsplit 1 + acceleration/energy drift too large 2.59837131184050 + 10.5432495784434 split increased to 4 itime 848676 + itsplit 2 + acceleration/energy drift too large 2.72469852204603 + 13.8102949521989 split increased to 2 itime 849000 + itsplit 1 + acceleration/energy drift too large 3.51958148307455 + 10.4974485602632 split increased to 2 itime 849123 + itsplit 1 + acceleration/energy drift too large 3.67429376575945 + 12.5191200643552 split increased to 2 itime 849239 + itsplit 1 + acceleration/energy drift too large 4.09309248815409 + 10.7133382909636 split increased to 2 itime 849717 + itsplit 1 + acceleration/energy drift too large 3.21103179349794 + 16.8452827686045 split increased to 2 itime 850203 + itsplit 1 + acceleration/energy drift too large 4.49371119958647 + 23.4771115796878 split increased to 2 itime 851224 + itsplit 1 + acceleration/energy drift too large 6.70445952014342 + 29.7991145020930 split increased to 2 itime 851410 + itsplit 1 + acceleration/energy drift too large 3.50518517476543 + 11.2192839779457 split increased to 2 itime 851856 + itsplit 1 + acceleration/energy drift too large 8.01140484827479 + 27.4026195064544 split increased to 2 itime 853170 + itsplit 1 + acceleration/energy drift too large 7.32387656194244 + 17.0920802540817 split increased to 2 itime 853513 + itsplit 1 + acceleration/energy drift too large 2.28070166260967 + 13.8092886059535 split increased to 2 itime 853608 + itsplit 1 + acceleration/energy drift too large 6.21383489364446 + 14.8754598830458 split increased to 2 itime 854228 + itsplit 1 + acceleration/energy drift too large 7.31648827702032 + 10.5413300631966 split increased to 2 itime 854463 + itsplit 1 + acceleration/energy drift too large 2.16611405509852 + 12.0934129490925 split increased to 2 itime 854629 + itsplit 1 + acceleration/energy drift too large 1.94887530164326 + 10.6192253649325 split increased to 2 itime 855912 + itsplit 1 + acceleration/energy drift too large 5.16210371090459 + 19.1790741409476 split increased to 2 itime 855967 + itsplit 1 + acceleration/energy drift too large 5.02368526826338 + 11.3463296311796 split increased to 2 itime 856110 + itsplit 1 + acceleration/energy drift too large 5.89237771262947 + 17.3070703021755 split increased to 2 itime 856919 + itsplit 1 + acceleration/energy drift too large 6.17956012217498 + 25.1493972892083 split increased to 2 itime 857766 + itsplit 1 + acceleration/energy drift too large 4.04643575570890 + 16.6374725460563 split increased to 2 itime 857877 + itsplit 1 + acceleration/energy drift too large 2.58730434460791 + 11.4415988868594 split increased to 2 itime 857998 + itsplit 1 + acceleration/energy drift too large 3.95041995000545 + 13.4657872230059 split increased to 2 itime 859331 + itsplit 1 + acceleration/energy drift too large 10.6288108010622 + 43.9037122993810 split increased to 2 itime 859482 + itsplit 1 + acceleration/energy drift too large 1.62034042296039 + 12.5453398649366 split increased to 2 itime 859483 + itsplit 1 + acceleration/energy drift too large 3.61833320798305 + 12.1437878954512 split increased to 2 itime 859486 + itsplit 1 + acceleration/energy drift too large 4.31278951476811 + 22.6742022356279 split increased to 2 itime 859842 + itsplit 1 + acceleration/energy drift too large 5.52666787351821 + 16.3712410789797 split increased to 2 itime 860363 + itsplit 1 + acceleration/energy drift too large 3.56802556420096 + 11.0600885583569 split increased to 2 itime 860364 + itsplit 1 + acceleration/energy drift too large 2.68261320689890 + 11.5375679265700 split increased to 2 itime 861401 + itsplit 1 + acceleration/energy drift too large 3.52908993986231 + 28.5870711937093 split increased to 2 itime 861763 + itsplit 1 + acceleration/energy drift too large 6.79629488865504 + 26.1553882920118 split increased to 2 itime 861999 + itsplit 1 + acceleration/energy drift too large 7.45655905020994 + 22.3608355864536 split increased to 2 itime 862165 + itsplit 1 + acceleration/energy drift too large 3.08851626014215 + 18.3453102724406 split increased to 2 itime 864515 + itsplit 1 + acceleration/energy drift too large 4.10321580097648 + 12.5628721252225 split increased to 2 itime 864864 + itsplit 1 + acceleration/energy drift too large 4.37843068935880 + 20.4390469360716 split increased to 2 itime 865018 + itsplit 1 + acceleration/energy drift too large 6.17109630812026 + 14.2177458845026 split increased to 2 itime 865291 + itsplit 1 + acceleration/energy drift too large 4.68328282189591 + 19.5147238762581 split increased to 2 itime 865726 + itsplit 1 + acceleration/energy drift too large 5.63113255719148 + 34.6961381092657 split increased to 2 itime 865738 + itsplit 1 + acceleration/energy drift too large 5.53809640297607 + 11.5959218277247 split increased to 2 itime 866729 + itsplit 1 + acceleration/energy drift too large 3.72850966397411 + 13.1196708681639 split increased to 2 itime 866918 + itsplit 1 + acceleration/energy drift too large 11.9383586550536 + 56.8359692935844 split increased to 2 itime 867741 + itsplit 1 + acceleration/energy drift too large 5.44815433071770 + 10.6878660683435 split increased to 2 itime 869003 + itsplit 1 + acceleration/energy drift too large 3.55102922993348 + 14.3649407108519 split increased to 2 itime 869112 + itsplit 1 + acceleration/energy drift too large 5.62642653269578 + 21.9242380650407 split increased to 2 itime 869360 + itsplit 1 + acceleration/energy drift too large 4.68908184201746 + 16.7785616301166 split increased to 2 itime 869386 + itsplit 1 + acceleration/energy drift too large 4.77131967140711 + 12.4951764893909 split increased to 2 itime 869508 + itsplit 1 + acceleration/energy drift too large 2.42764498863337 + 12.6274898471697 split increased to 2 itime 870373 + itsplit 1 + acceleration/energy drift too large 16.0427395734928 + 96.2051549407428 split increased to 2 itime 870637 + itsplit 1 + acceleration/energy drift too large 6.89021534885383 + 13.9542821948232 split increased to 2 itime 870986 + itsplit 1 + acceleration/energy drift too large 8.58248764737960 + 30.5892933184968 split increased to 2 itime 871147 + itsplit 1 + acceleration/energy drift too large 2.73220589155914 + 14.3406929074499 split increased to 2 itime 872542 + itsplit 1 + acceleration/energy drift too large 6.41959716837403 + 12.5968922949545 split increased to 2 itime 873281 + itsplit 1 + acceleration/energy drift too large 5.07107259768592 + 18.1786171887015 split increased to 2 itime 873673 + itsplit 1 + acceleration/energy drift too large 1.72253446267541 + 10.1093861744846 split increased to 2 itime 873674 + itsplit 1 + acceleration/energy drift too large 6.35242898322263 + 15.8973416010580 split increased to 2 itime 874321 + itsplit 1 + acceleration/energy drift too large 5.20933226661805 + 24.8679423064127 split increased to 2 itime 874463 + itsplit 1 + acceleration/energy drift too large 11.0367129944913 + 54.8183019016388 split increased to 2 itime 874472 + itsplit 1 + acceleration/energy drift too large 3.10625841126053 + 10.4965393146592 split increased to 2 itime 874483 + itsplit 1 + acceleration/energy drift too large 2.72466159153102 + 12.2639462917178 split increased to 2 itime 876013 + itsplit 1 + acceleration/energy drift too large 15.2581598460996 + 75.2103871040349 split increased to 2 itime 876573 + itsplit 1 + acceleration/energy drift too large 4.04607227702196 + 21.0663422357391 split increased to 2 itime 878393 + itsplit 1 + acceleration/energy drift too large 3.97299829687774 + 10.3263908190004 split increased to 2 itime 878749 + itsplit 1 + acceleration/energy drift too large 8.06835355272960 + 33.8674250671046 split increased to 2 itime 878793 + itsplit 1 + acceleration/energy drift too large 2.79559158901170 + 12.7302868744313 split increased to 2 itime 821544 + itsplit 1 + acceleration/energy drift too large 5.00700077703931 + 15.4051856244666 split increased to 2 itime 823856 + itsplit 1 + acceleration/energy drift too large 6.99755150766748 + 35.7128005109110 split increased to 2 itime 824093 + itsplit 1 + acceleration/energy drift too large 11.0389970534023 + 58.7610328097871 split increased to 2 itime 824441 + itsplit 1 + acceleration/energy drift too large 4.36182769762466 + 10.2296468770364 split increased to 2 itime 824922 + itsplit 1 + acceleration/energy drift too large 8.79950642778997 + 52.0216903188848 split increased to 2 itime 826497 + itsplit 1 + acceleration/energy drift too large 6.75378094973880 + 22.4887907988538 split increased to 2 itime 826598 + itsplit 1 + acceleration/energy drift too large 4.13725322428945 + 12.8593701014976 split increased to 2 itime 826745 + itsplit 1 + acceleration/energy drift too large 5.34271811997740 + 14.9772732401885 split increased to 2 itime 826974 + itsplit 1 + acceleration/energy drift too large 2.73098008201622 + 14.4332065263013 split increased to 2 itime 827126 + itsplit 1 + acceleration/energy drift too large 1.55162927984208 + 17.1478129722221 split increased to 2 itime 827127 + itsplit 1 + acceleration/energy drift too large 2.57769704050965 + 13.9377013301339 split increased to 2 itime 827178 + itsplit 1 + acceleration/energy drift too large 2.61781593568222 + 12.0853588459302 split increased to 2 itime 827655 + itsplit 1 + acceleration/energy drift too large 2.84185993444128 + 10.5161659172380 split increased to 2 itime 827853 + itsplit 1 + acceleration/energy drift too large 5.09860192913676 + 11.7819069568614 split increased to 2 itime 828300 + itsplit 1 + acceleration/energy drift too large 14.8016214663237 + 109.496442910333 split increased to 2 itime 828389 + itsplit 1 + acceleration/energy drift too large 5.48060693704654 + 24.5335849503912 split increased to 2 itime 828535 + itsplit 1 + acceleration/energy drift too large 2.47047149842403 + 12.1484869828527 split increased to 2 itime 832678 + itsplit 1 + acceleration/energy drift too large 2.73730236072735 + 13.7851603519002 split increased to 2 itime 833473 + itsplit 1 + acceleration/energy drift too large 3.98521273567585 + 15.2239284924546 split increased to 2 itime 833815 + itsplit 1 + acceleration/energy drift too large 5.61070974773346 + 11.3389851409301 split increased to 2 itime 834766 + itsplit 1 + acceleration/energy drift too large 4.29912735410354 + 13.4972169585949 split increased to 2 itime 835173 + itsplit 1 + acceleration/energy drift too large 2.91658362967405 + 11.9122179328304 split increased to 2 itime 835927 + itsplit 1 + acceleration/energy drift too large 4.56399199194366 + 11.9520779101252 split increased to 2 itime 838137 + itsplit 1 + acceleration/energy drift too large 7.83186717609139 + 18.9944509187440 split increased to 2 itime 838482 + itsplit 1 + acceleration/energy drift too large 6.00435707149049 + 31.1446749593551 split increased to 2 itime 841831 + itsplit 1 + acceleration/energy drift too large 3.89405632469626 + 12.1178740145610 split increased to 2 itime 841904 + itsplit 1 + acceleration/energy drift too large 8.44624060202613 + 37.7321867923527 split increased to 2 itime 843658 + itsplit 1 + acceleration/energy drift too large 4.98037577925811 + 14.9059445613600 split increased to 2 itime 843902 + itsplit 1 + acceleration/energy drift too large 13.3336498692431 + 83.9352222464910 split increased to 2 itime 843926 + itsplit 1 + acceleration/energy drift too large 2.57271645407369 + 11.6033056812454 split increased to 2 itime 844539 + itsplit 1 + acceleration/energy drift too large 5.05143595696557 + 13.4637965420225 split increased to 2 itime 845470 + itsplit 1 + acceleration/energy drift too large 5.65960531387636 + 14.6792725687241 split increased to 2 itime 846093 + itsplit 1 + acceleration/energy drift too large 2.52058427432925 + 17.2639539242715 split increased to 2 itime 846435 + itsplit 1 + acceleration/energy drift too large 2.36478515275422 + 14.7241231001941 split increased to 2 itime 846783 + itsplit 1 + acceleration/energy drift too large 2.43935811274509 + 16.5993270991961 split increased to 2 itime 846958 + itsplit 1 + acceleration/energy drift too large 2.59208875277088 + 16.3942767126380 split increased to 2 itime 848139 + itsplit 1 + acceleration/energy drift too large 5.08059815771519 + 14.3372886368281 split increased to 2 itime 849038 + itsplit 1 + acceleration/energy drift too large 13.1899206159346 + 93.2080289397026 split increased to 2 itime 849138 + itsplit 1 + acceleration/energy drift too large 14.8060927886815 + 106.091161095761 split increased to 2 itime 849194 + itsplit 1 + acceleration/energy drift too large 2.88228436723422 + 17.0175755495543 split increased to 4 itime 849194 + itsplit 1 + acceleration/energy drift too large 7.21963165467784 + 13.7692946164019 split increased to 2 itime 850327 + itsplit 1 + acceleration/energy drift too large 6.72077774564758 + 12.3013245373277 split increased to 2 itime 850483 + itsplit 1 + acceleration/energy drift too large 4.33420419143104 + 15.2839879291152 split increased to 2 itime 850868 + itsplit 1 + acceleration/energy drift too large 5.08309649707270 + 19.5555146850961 split increased to 2 itime 851410 + itsplit 1 + acceleration/energy drift too large 4.13542954154475 + 19.2233935285148 split increased to 2 itime 851531 + itsplit 1 + acceleration/energy drift too large 9.10288461168492 + 40.7779052381394 split increased to 2 itime 851560 + itsplit 1 + acceleration/energy drift too large 0.262387856296308 + 12.9167916296996 split increased to 2 itime 851561 + itsplit 1 + acceleration/energy drift too large 5.87097244000488 + 18.4024511769903 split increased to 2 itime 851810 + itsplit 1 + acceleration/energy drift too large 4.88772219222261 + 11.1023911500586 split increased to 2 itime 852440 + itsplit 1 + acceleration/energy drift too large 8.01236134643207 + 34.7809836552011 split increased to 2 itime 852891 + itsplit 1 + acceleration/energy drift too large 7.14398649572739 + 23.3205635340640 split increased to 2 itime 906217 + itsplit 1 + acceleration/energy drift too large 6.86781028087476 + 25.0782288095276 split increased to 2 itime 906800 + itsplit 1 + acceleration/energy drift too large 3.84110059875622 + 11.2925225511311 split increased to 2 itime 907307 + itsplit 1 + acceleration/energy drift too large 4.03224235287283 + 11.8053838113304 split increased to 2 itime 907452 + itsplit 1 + acceleration/energy drift too large 7.04349905684748 + 23.3919542051352 split increased to 2 itime 907504 + itsplit 1 + acceleration/energy drift too large 5.48711823793694 + 10.2793569228846 split increased to 2 itime 907646 + itsplit 1 + acceleration/energy drift too large 7.51704287034271 + 20.9776940602294 split increased to 2 itime 908441 + itsplit 1 + acceleration/energy drift too large 6.55608796905981 + 17.1481963019530 split increased to 2 itime 908664 + itsplit 1 + acceleration/energy drift too large 7.25279011174286 + 22.9506527970243 split increased to 2 itime 909007 + itsplit 1 + acceleration/energy drift too large 4.10115540977349 + 10.9325695737786 split increased to 2 itime 909395 + itsplit 1 + acceleration/energy drift too large 5.36491547483840 + 22.5818014349432 split increased to 2 itime 909869 + itsplit 1 + acceleration/energy drift too large 5.93739235911111 + 20.9293690321378 split increased to 2 itime 910513 + itsplit 1 + acceleration/energy drift too large 6.50639044805444 + 15.9031950035820 split increased to 2 itime 911589 + itsplit 1 + acceleration/energy drift too large 5.09738409278105 + 23.8060852469086 split increased to 2 itime 911811 + itsplit 1 + acceleration/energy drift too large 3.85465838359985 + 19.2122286824318 split increased to 2 itime 911894 + itsplit 1 + acceleration/energy drift too large 2.91845252976702 + 12.9535694526322 split increased to 2 itime 912761 + itsplit 1 + acceleration/energy drift too large 5.03165828033777 + 10.8789826535925 split increased to 2 itime 913273 + itsplit 1 + acceleration/energy drift too large 7.07579116560735 + 32.7025236149499 split increased to 2 itime 913635 + itsplit 1 + acceleration/energy drift too large 7.29881610179500 + 21.9228529602583 split increased to 2 itime 914045 + itsplit 1 + acceleration/energy drift too large 3.64384087486353 + 20.1579327760316 split increased to 2 itime 914679 + itsplit 1 + acceleration/energy drift too large 15.5049730829034 + 79.9065776686404 split increased to 2 itime 914948 + itsplit 1 + acceleration/energy drift too large 3.63541118890394 + 10.3245850167961 split increased to 2 itime 915685 + itsplit 1 + acceleration/energy drift too large 4.99541114272286 + 15.5552378307052 split increased to 2 itime 916454 + itsplit 1 + acceleration/energy drift too large 5.23164549331803 + 32.4687470140829 split increased to 2 itime 917162 + itsplit 1 + acceleration/energy drift too large 2.29714382888058 + 12.3600116825869 split increased to 2 itime 917498 + itsplit 1 + acceleration/energy drift too large 4.38106561212025 + 17.9292387101400 split increased to 2 itime 918649 + itsplit 1 + acceleration/energy drift too large 10.8037156912777 + 42.7757000571245 split increased to 2 itime 919009 + itsplit 1 + acceleration/energy drift too large 4.27446507149427 + 17.6269424532176 split increased to 2 itime 919117 + itsplit 1 + acceleration/energy drift too large 2.97480905710967 + 11.0781130116802 split increased to 2 itime 919118 + itsplit 1 + acceleration/energy drift too large 3.81183300677429 + 16.1705939974545 split increased to 2 itime 919709 + itsplit 1 + acceleration/energy drift too large 4.68522093685100 + 16.1089760599993 split increased to 2 itime 920417 + itsplit 1 + acceleration/energy drift too large 3.35938692915930 + 11.1394515652854 split increased to 2 itime 920591 + itsplit 1 + acceleration/energy drift too large 7.07965564746864 + 37.0007525837868 split increased to 2 itime 921430 + itsplit 1 + acceleration/energy drift too large 7.25712320538841 + 18.5103365773482 split increased to 2 itime 921669 + itsplit 1 + acceleration/energy drift too large 5.48522808272174 + 14.2890738931803 split increased to 2 itime 921738 + itsplit 1 + acceleration/energy drift too large 7.81838619170289 + 15.4762199570970 split increased to 2 itime 923163 + itsplit 1 + acceleration/energy drift too large 14.8311720742112 + 80.4663077798190 split increased to 2 itime 923389 + itsplit 1 + acceleration/energy drift too large 5.04244251963512 + 15.0980580079693 split increased to 2 itime 924233 + itsplit 1 + acceleration/energy drift too large 4.49454573045649 + 37.3989458392683 split increased to 2 itime 924402 + itsplit 1 + acceleration/energy drift too large 5.33276968109880 + 31.8667295714516 split increased to 2 itime 924526 + itsplit 1 + acceleration/energy drift too large 5.46207408939984 + 28.9496803022268 split increased to 2 itime 924707 + itsplit 1 + acceleration/energy drift too large 6.71847984060242 + 30.2673904553720 split increased to 2 itime 925220 + itsplit 1 + acceleration/energy drift too large 4.67752761718882 + 15.5274992662145 split increased to 2 itime 925221 + itsplit 1 + acceleration/energy drift too large 3.18120222956882 + 17.0951894370784 split increased to 2 itime 925985 + itsplit 1 + acceleration/energy drift too large 5.86900584640413 + 33.1735187752192 split increased to 2 itime 928023 + itsplit 1 + acceleration/energy drift too large 4.55202754114333 + 28.5133550892137 split increased to 2 itime 928224 + itsplit 1 + acceleration/energy drift too large 4.93575023303171 + 11.4320207446418 split increased to 2 itime 928282 + itsplit 1 + acceleration/energy drift too large 4.47137339263071 + 23.4023212107986 split increased to 2 itime 928477 + itsplit 1 + acceleration/energy drift too large 4.29983123781282 + 18.2181072643878 split increased to 2 itime 928705 + itsplit 1 + acceleration/energy drift too large 10.9734062373969 + 49.1121629658772 split increased to 2 itime 929083 + itsplit 1 + acceleration/energy drift too large 2.86096885659714 + 12.4087709140816 split increased to 4 itime 929083 + itsplit 1 + acceleration/energy drift too large 4.20527858702217 + 20.6084921241345 split increased to 2 itime 929149 + itsplit 1 + acceleration/energy drift too large 6.13729148406695 + 12.2216905195590 split increased to 2 itime 929235 + itsplit 1 + acceleration/energy drift too large 3.01834003396597 + 18.7553576148176 split increased to 2 itime 929483 + itsplit 1 + acceleration/energy drift too large 6.63954722923633 + 13.0407287348237 split increased to 2 itime 929675 + itsplit 1 + acceleration/energy drift too large 5.28814130754228 + 20.4306749011889 split increased to 2 itime 929890 + itsplit 1 + acceleration/energy drift too large 1.43950601032898 + 10.2023601463890 split increased to 2 itime 929891 + itsplit 1 + acceleration/energy drift too large 3.20243065702964 + 16.9116708141340 split increased to 2 itime 930318 + itsplit 1 + acceleration/energy drift too large 3.33637187782127 + 12.2054606196977 split increased to 2 itime 930730 + itsplit 1 + acceleration/energy drift too large 6.69785432384957 + 10.3047178288274 split increased to 2 itime 931647 + itsplit 1 + acceleration/energy drift too large 7.62546710073428 + 27.5606138781812 split increased to 2 itime 931758 + itsplit 1 + acceleration/energy drift too large 3.81118148911622 + 11.1507027327465 split increased to 2 itime 932604 + itsplit 1 + acceleration/energy drift too large 6.45682306379722 + 20.5952385239729 split increased to 2 itime 933540 + itsplit 1 + acceleration/energy drift too large 4.37304402266780 + 10.4347797253592 split increased to 2 itime 933816 + itsplit 1 + acceleration/energy drift too large 8.77516565967030 + 42.9014810273663 split increased to 2 itime 934847 + itsplit 1 + acceleration/energy drift too large 2.71846956117744 + 12.0928615136084 split increased to 2 itime 935907 + itsplit 1 + acceleration/energy drift too large 2.47769594293109 + 17.0585479016377 split increased to 2 itime 936152 + itsplit 1 + acceleration/energy drift too large 3.38624865005436 + 13.1386141998197 split increased to 2 itime 937218 + itsplit 1 + acceleration/energy drift too large 2.13567962148741 + 11.2872767725356 split increased to 2 itime 937893 + itsplit 1 + acceleration/energy drift too large 3.78437280316573 + 24.5121105937965 split increased to 2 itime 939082 + itsplit 1 + acceleration/energy drift too large 4.73144680238080 + 16.5415074533508 split increased to 2 itime 940917 + itsplit 1 + acceleration/energy drift too large 4.04311876837219 + 11.0884793347871 split increased to 2 itime 941519 + itsplit 1 + acceleration/energy drift too large 3.10796082802932 + 18.3204369201604 split increased to 2 itime 942082 + itsplit 1 + acceleration/energy drift too large 5.30392690405243 + 19.5649628127137 split increased to 2 itime 942414 + itsplit 1 + acceleration/energy drift too large 6.24583685448809 + 26.1581796008851 split increased to 2 itime 943296 + itsplit 1 + acceleration/energy drift too large 11.0323905598822 + 58.6855620369734 split increased to 2 itime 944211 + itsplit 1 + acceleration/energy drift too large 5.88477992058094 + 22.0145595169971 split increased to 2 itime 944295 + itsplit 1 + acceleration/energy drift too large 6.54894975772032 + 16.3439236228327 split increased to 2 itime 944350 + itsplit 1 + acceleration/energy drift too large 3.44505825109166 + 12.2588261528164 split increased to 2 itime 945713 + itsplit 1 + acceleration/energy drift too large 5.03251470567517 + 12.6981191424071 split increased to 2 itime 946300 + itsplit 1 + acceleration/energy drift too large 8.59775285825883 + 26.7428274238237 split increased to 2 itime 946333 + itsplit 1 + acceleration/energy drift too large 2.28140225403413 + 15.4398170705064 split increased to 2 itime 946334 + itsplit 1 + acceleration/energy drift too large 6.21336199864927 + 21.7550563493591 split increased to 2 itime 946442 + itsplit 1 + acceleration/energy drift too large 10.9385637380626 + 77.7750695746955 split increased to 2 itime 947606 + itsplit 1 + acceleration/energy drift too large 4.03160747788562 + 16.9420422405999 split increased to 4 itime 947606 + itsplit 1 + acceleration/energy drift too large 4.25350734228741 + 13.3487158123164 split increased to 2 itime 948293 + itsplit 1 + acceleration/energy drift too large 10.4760761582353 + 47.8926588901072 split increased to 2 itime 948362 + itsplit 1 + acceleration/energy drift too large 6.48297698514649 + 14.0517012708133 split increased to 2 itime 948413 + itsplit 1 + acceleration/energy drift too large 8.88701259531210 + 41.4114864289225 split increased to 2 itime 949300 + itsplit 1 + acceleration/energy drift too large 5.01590908014891 + 19.0687894268545 split increased to 2 itime 949649 + itsplit 1 + acceleration/energy drift too large 2.08459291242823 + 10.9100866155034 split increased to 2 itime 951309 + itsplit 1 + acceleration/energy drift too large 3.58346045197289 + 11.6635695457064 split increased to 2 itime 954247 + itsplit 1 + acceleration/energy drift too large 6.08782390187675 + 14.7947130461169 split increased to 2 itime 954299 + itsplit 1 + acceleration/energy drift too large 2.57718918148388 + 16.8883238304943 split increased to 2 itime 954540 + itsplit 1 + acceleration/energy drift too large 5.66908148998581 + 20.5757473168302 split increased to 2 itime 954649 + itsplit 1 + acceleration/energy drift too large 4.58196832650485 + 23.6665703018760 split increased to 2 itime 954798 + itsplit 1 + acceleration/energy drift too large 5.21015265036508 + 26.7254614352570 split increased to 2 itime 954818 + itsplit 1 + acceleration/energy drift too large 5.73104616403413 + 20.9663447431408 split increased to 2 itime 955251 + itsplit 1 + acceleration/energy drift too large 4.24376603196920 + 11.2749150003790 split increased to 2 itime 956134 + itsplit 1 + acceleration/energy drift too large 6.97728229766283 + 21.6721943641636 split increased to 2 itime 956191 + itsplit 1 + acceleration/energy drift too large 3.02175819255863 + 11.7301332561771 split increased to 2 itime 956299 + itsplit 1 + acceleration/energy drift too large 3.52536282257072 + 17.7176262568085 split increased to 2 itime 957889 + itsplit 1 + acceleration/energy drift too large 4.55094464818922 + 24.6356185744636 split increased to 2 itime 958033 + itsplit 1 + acceleration/energy drift too large 6.43872445984627 + 34.0020315053605 split increased to 2 itime 958052 + itsplit 1 + acceleration/energy drift too large 5.75521769861176 + 21.1288772553037 split increased to 2 itime 958543 + itsplit 1 + acceleration/energy drift too large 5.13030253173273 + 12.6523444461228 split increased to 2 itime 958967 + itsplit 1 + acceleration/energy drift too large 6.34830843496345 + 25.9723423362197 split increased to 2 itime 959724 + itsplit 1 + acceleration/energy drift too large 5.12006822146857 + 11.5569043719980 split increased to 2 itime 960700 + itsplit 1 + acceleration/energy drift too large 2.45789893289044 + 11.0858803597046 split increased to 2 itime 960847 + itsplit 1 + acceleration/energy drift too large 9.26067040489674 + 46.3441904218531 split increased to 2 itime 961014 + itsplit 1 + acceleration/energy drift too large 10.3564621709010 + 54.4886577394993 split increased to 2 itime 961166 + itsplit 1 + acceleration/energy drift too large 2.33778209619610 + 11.8806883616360 split increased to 4 itime 961166 + itsplit 2 + acceleration/energy drift too large 5.81638543555633 + 29.0523262204326 split increased to 2 itime 962713 + itsplit 1 + acceleration/energy drift too large 10.6698913368536 + 40.1823874100038 split increased to 2 itime 963073 + itsplit 1 + acceleration/energy drift too large 2.85006660234390 + 10.0532854607897 split increased to 2 itime 963514 + itsplit 1 + acceleration/energy drift too large 6.14278270064654 + 41.4410569803235 split increased to 2 itime 963776 + itsplit 1 + acceleration/energy drift too large 1.50005419391226 + 10.1022113384373 split increased to 4 itime 963776 + itsplit 2 + acceleration/energy drift too large 7.10162496609703 + 31.1492394844093 split increased to 2 itime 966406 + itsplit 1 + acceleration/energy drift too large 1.97594557476902 + 10.8041268568674 split increased to 4 itime 966406 + itsplit 2 + acceleration/energy drift too large 3.78555804930897 + 18.9685123740080 split increased to 2 itime 967585 + itsplit 1 + acceleration/energy drift too large 4.22726624488925 + 22.0547053640305 split increased to 2 itime 967848 + itsplit 1 + acceleration/energy drift too large 5.33222742950375 + 17.6167543814331 split increased to 2 itime 968073 + itsplit 1 + acceleration/energy drift too large 5.09062628364537 + 24.0010745597375 split increased to 2 itime 968146 + itsplit 1 + acceleration/energy drift too large 9.87561223582705 + 44.5244087552800 split increased to 2 itime 968730 + itsplit 1 + acceleration/energy drift too large 2.78165776979906 + 10.6399062955168 split increased to 2 itime 970054 + itsplit 1 + acceleration/energy drift too large 3.15132129419663 + 10.9393976283769 split increased to 2 itime 970076 + itsplit 1 + acceleration/energy drift too large 3.60872685868758 + 10.2027213934633 split increased to 2 itime 970301 + itsplit 1 + acceleration/energy drift too large 3.12424204748684 + 11.8123873847083 split increased to 2 itime 970586 + itsplit 1 + acceleration/energy drift too large 4.72826462130078 + 14.2415162953311 split increased to 2 itime 970648 + itsplit 1 + acceleration/energy drift too large 2.54801433821673 + 11.1177798926931 split increased to 2 itime 970884 + itsplit 1 + acceleration/energy drift too large 3.11392452941637 + 17.9937934157822 split increased to 2 itime 972232 + itsplit 1 + acceleration/energy drift too large 8.07116630209690 + 29.8897072917926 split increased to 2 itime 972803 + itsplit 1 + acceleration/energy drift too large 4.01085670920814 + 18.4848251587280 split increased to 2 itime 972830 + itsplit 1 + acceleration/energy drift too large 4.65111204591401 + 15.9281108678382 split increased to 2 itime 976370 + itsplit 1 + acceleration/energy drift too large 10.6697689178706 + 87.3472797779176 split increased to 2 itime 978258 + itsplit 1 + acceleration/energy drift too large 4.82245025318748 + 21.5314689919185 split increased to 2 itime 978259 + itsplit 1 + acceleration/energy drift too large 6.17388832603916 + 23.6423961573206 split increased to 2 itime 978880 + itsplit 1 + acceleration/energy drift too large 4.43699285801457 + 15.1433191917702 split increased to 2 itime 979961 + itsplit 1 + acceleration/energy drift too large 5.10789758512431 + 23.0019155103582 split increased to 2 itime 982820 + itsplit 1 + acceleration/energy drift too large 6.79145306454685 + 56.0013749143237 split increased to 2 itime 983944 + itsplit 1 + acceleration/energy drift too large 4.40061916524551 + 10.3270215343829 split increased to 2 itime 984718 + itsplit 1 + acceleration/energy drift too large 4.23656815536937 + 19.4242962398077 split increased to 2 itime 984815 + itsplit 1 + acceleration/energy drift too large 4.03726191858115 + 10.5542352622962 split increased to 2 itime 984948 + itsplit 1 + acceleration/energy drift too large 3.87726591869065 + 14.7879242026654 split increased to 2 itime 985361 + itsplit 1 + acceleration/energy drift too large 2.15318139658678 + 13.4113171122575 split increased to 2 itime 985909 + itsplit 1 + acceleration/energy drift too large 4.77362270695283 + 13.1962791029859 split increased to 2 itime 985929 + itsplit 1 + acceleration/energy drift too large 3.06429584339554 + 20.3223254358907 split increased to 2 itime 986404 + itsplit 1 + acceleration/energy drift too large 6.35653138946289 + 13.5850061143024 split increased to 2 itime 915559 + itsplit 1 + acceleration/energy drift too large 6.13115187283601 + 11.3276427443089 split increased to 2 itime 916315 + itsplit 1 + acceleration/energy drift too large 3.60124064911787 + 10.5528467178930 split increased to 2 itime 917509 + itsplit 1 + acceleration/energy drift too large 5.03652291930126 + 12.8329463270307 split increased to 2 itime 919500 + itsplit 1 + acceleration/energy drift too large 5.67393430748284 + 15.4726763422025 split increased to 2 itime 919595 + itsplit 1 + acceleration/energy drift too large 2.58973529221949 + 17.2420891517174 split increased to 2 itime 988109 + itsplit 1 + acceleration/energy drift too large 2.26994831160403 + 10.7251088212598 split increased to 4 itime 988109 + itsplit 1 + acceleration/energy drift too large 5.82386698121415 + 31.2404385273888 split increased to 2 itime 988897 + itsplit 1 + acceleration/energy drift too large 3.16551319393153 + 16.1542964752485 split increased to 2 itime 988914 + itsplit 1 + acceleration/energy drift too large 7.57711620086904 + 21.2071081855397 split increased to 2 itime 989249 + itsplit 1 + acceleration/energy drift too large 5.24493012411325 + 16.3933297289651 split increased to 2 itime 989425 + itsplit 1 + acceleration/energy drift too large 5.50700769677439 + 24.8628452690068 split increased to 2 itime 989811 + itsplit 1 + acceleration/energy drift too large 2.90836319002990 + 14.3167215134022 split increased to 2 itime 989841 + itsplit 1 + acceleration/energy drift too large 6.19333418883769 + 15.1997275129010 split increased to 2 itime 991193 + itsplit 1 + acceleration/energy drift too large 3.93481391711077 + 13.2507484586589 split increased to 2 itime 991482 + itsplit 1 + acceleration/energy drift too large 10.4630913501342 + 53.0868344183986 split increased to 2 itime 927555 + itsplit 1 + acceleration/energy drift too large 5.40188988585109 + 10.8333978301295 split increased to 2 itime 928366 + itsplit 1 + acceleration/energy drift too large 4.84304633077093 + 13.9967534174739 split increased to 2 itime 928665 + itsplit 1 + acceleration/energy drift too large 2.05695968103097 + 10.7232167849121 split increased to 2 itime 928891 + itsplit 1 + acceleration/energy drift too large 4.59577871623987 + 11.0028598749034 split increased to 2 itime 931662 + itsplit 1 + acceleration/energy drift too large 5.48910999454600 + 23.2629183203174 split increased to 2 itime 931922 + itsplit 1 + acceleration/energy drift too large 6.86088096087861 + 13.5439450064097 split increased to 2 itime 932576 + itsplit 1 + acceleration/energy drift too large 5.20481124074313 + 11.5021382822980 split increased to 2 itime 935907 + itsplit 1 + acceleration/energy drift too large 9.11637281228652 + 36.4543654865969 split increased to 2 itime 936894 + itsplit 1 + acceleration/energy drift too large 2.12051558630450 + 15.4315715105188 split increased to 2 itime 937566 + itsplit 1 + acceleration/energy drift too large 9.57094891936687 + 43.0169877988289 split increased to 2 itime 938461 + itsplit 1 + acceleration/energy drift too large 7.44876279063273 + 24.3819374693646 split increased to 2 itime 939052 + itsplit 1 + acceleration/energy drift too large 2.83063301413894 + 17.1867596476313 split increased to 2 itime 940440 + itsplit 1 + acceleration/energy drift too large 4.57670444122449 + 17.6369547563076 split increased to 2 itime 940906 + itsplit 1 + acceleration/energy drift too large 4.81731322960215 + 19.2200391185118 split increased to 2 itime 941186 + itsplit 1 + acceleration/energy drift too large 10.2253112324242 + 49.3333115438701 split increased to 2 itime 941251 + itsplit 1 + acceleration/energy drift too large 2.48301715931647 + 17.7766187451602 split increased to 2 itime 941962 + itsplit 1 + acceleration/energy drift too large 6.39442944190683 + 29.7205883372059 split increased to 2 itime 945330 + itsplit 1 + acceleration/energy drift too large 2.29848215623942 + 12.6947136938378 split increased to 2 itime 945838 + itsplit 1 + acceleration/energy drift too large 7.01528548111643 + 22.2747738136559 split increased to 2 itime 947194 + itsplit 1 + acceleration/energy drift too large 5.25413260799586 + 17.6292999970788 split increased to 2 itime 947271 + itsplit 1 + acceleration/energy drift too large 4.42953759117421 + 12.4377033826194 split increased to 2 itime 947336 + itsplit 1 + acceleration/energy drift too large 3.38429335422586 + 13.9383314616102 split increased to 2 itime 948176 + itsplit 1 + acceleration/energy drift too large 3.23666504666012 + 13.4939480184756 split increased to 2 itime 949730 + itsplit 1 + acceleration/energy drift too large 3.43246709442408 + 11.4321481599953 split increased to 2 itime 950819 + itsplit 1 + acceleration/energy drift too large 6.47045232466602 + 50.5251895805713 split increased to 2 itime 952205 + itsplit 1 + acceleration/energy drift too large 1.62703376918653 + 13.8864487250463 split increased to 4 itime 952205 + itsplit 2 + acceleration/energy drift too large 6.43075829680528 + 27.2918971980494 split increased to 2 itime 952906 + itsplit 1 + acceleration/energy drift too large 12.1091105733103 + 68.0713129327256 split increased to 2 itime 953716 + itsplit 1 + acceleration/energy drift too large 3.99882119724330 + 16.6808986696270 split increased to 2 itime 955352 + itsplit 1 + acceleration/energy drift too large 6.16873475183009 + 16.8725760824793 split increased to 2 itime 956255 + itsplit 1 + acceleration/energy drift too large 14.5844252751212 + 82.2559471866926 split increased to 2 itime 956544 + itsplit 1 + acceleration/energy drift too large 2.87291156049351 + 13.4136057958375 split increased to 4 itime 956544 + itsplit 1 + acceleration/energy drift too large 3.32353663061143 + 10.5265326304876 split increased to 2 itime 957730 + itsplit 1 + acceleration/energy drift too large 4.31868697096647 + 12.1572594167380 split increased to 2 itime 958307 + itsplit 1 + acceleration/energy drift too large 4.91263500759707 + 14.4653841596454 split increased to 2 itime 958731 + itsplit 1 + acceleration/energy drift too large 8.25630910927807 + 13.9785069805038 split increased to 2 itime 959112 + itsplit 1 + acceleration/energy drift too large 5.53318135906895 + 33.3388988778876 split increased to 2 itime 960805 + itsplit 1 + acceleration/energy drift too large 2.54721042396045 + 12.0771810772695 split increased to 2 itime 961141 + itsplit 1 + acceleration/energy drift too large 1.86942873321061 + 15.2095571452978 split increased to 2 itime 962074 + itsplit 1 + acceleration/energy drift too large 9.68549998322277 + 39.4862522513304 split increased to 2 itime 965903 + itsplit 1 + acceleration/energy drift too large 6.67375748793946 + 24.7457346768217 split increased to 2 itime 966293 + itsplit 1 + acceleration/energy drift too large 4.60233142072677 + 10.3281494268341 split increased to 2 itime 967346 + itsplit 1 + acceleration/energy drift too large 4.20001945581178 + 10.9590442661010 split increased to 2 itime 967365 + itsplit 1 + acceleration/energy drift too large 7.05959811199211 + 16.5177532397216 split increased to 2 itime 967664 + itsplit 1 + acceleration/energy drift too large 6.19905033849688 + 17.2873614422727 split increased to 2 itime 967791 + itsplit 1 + acceleration/energy drift too large 9.54891479581302 + 45.3533275472273 split increased to 2 itime 968623 + itsplit 1 + acceleration/energy drift too large 6.97879026995403 + 18.5039853621739 split increased to 2 itime 969997 + itsplit 1 + acceleration/energy drift too large 8.00699696329711 + 25.0940659487481 split increased to 2 itime 972179 + itsplit 1 + acceleration/energy drift too large 2.34317321866559 + 10.3422277097392 split increased to 2 itime 972285 + itsplit 1 + acceleration/energy drift too large 2.62147006395821 + 11.1600282113628 split increased to 2 itime 972288 + itsplit 1 + acceleration/energy drift too large 8.60978950741181 + 34.1245867295179 split increased to 2 itime 972796 + itsplit 1 + acceleration/energy drift too large 1.87767997819967 + 10.3443196563551 split increased to 2 itime 972934 + itsplit 1 + acceleration/energy drift too large 4.40663620984457 + 15.5704388835596 split increased to 2 itime 973246 + itsplit 1 + acceleration/energy drift too large 6.02402310070717 + 19.1500345063284 split increased to 2 itime 973663 + itsplit 1 + acceleration/energy drift too large 4.37163895605954 + 25.6641941114162 split increased to 2 itime 973936 + itsplit 1 + acceleration/energy drift too large 8.10532728600312 + 56.3746769944529 split increased to 2 itime 974057 + itsplit 1 + acceleration/energy drift too large 8.84446142228855 + 38.5215901865103 split increased to 2 itime 975869 + itsplit 1 + acceleration/energy drift too large 0.000000000000000E+000 + 13.9631908933411 split increased to 2 itime 975870 + itsplit 1 + acceleration/energy drift too large 4.39723017908028 + 11.7106278220355 split increased to 2 itime 976157 + itsplit 1 + acceleration/energy drift too large 5.74755118253706 + 12.4810932543651 split increased to 2 itime 976245 + itsplit 1 + acceleration/energy drift too large 6.57697826295950 + 62.9082559321537 split increased to 2 itime 977799 + itsplit 1 + acceleration/energy drift too large 1.70449039205433 + 16.9279366371524 split increased to 4 itime 977799 + itsplit 2 + acceleration/energy drift too large 5.89905849982747 + 23.3324228214179 split increased to 2 itime 980507 + itsplit 1 + acceleration/energy drift too large 2.23599428496173 + 13.4745461261271 split increased to 2 itime 981885 + itsplit 1 + acceleration/energy drift too large 3.90903253799697 + 13.8775363287137 split increased to 2 itime 985592 + itsplit 1 + acceleration/energy drift too large 4.32604681541561 + 17.7153225710956 split increased to 2 itime 987852 + itsplit 1 + acceleration/energy drift too large 4.51598806127791 + 20.8755406217854 split increased to 2 itime 988553 + itsplit 1 + acceleration/energy drift too large 3.54141854216577 + 11.0117068624949 split increased to 2 itime 990894 + itsplit 1 + acceleration/energy drift too large 6.83668253623344 + 20.2980288519768 split increased to 2 itime 991441 + itsplit 1 + acceleration/energy drift too large 6.04400097285130 + 15.7724079050459 split increased to 2 itime 992664 + itsplit 1 + acceleration/energy drift too large 5.32237043179694 + 25.9837507402618 split increased to 2 itime 993674 + itsplit 1 + acceleration/energy drift too large 3.48203931026987 + 11.6131714814703 split increased to 2 itime 994322 + itsplit 1 + acceleration/energy drift too large 2.22136039948566 + 11.2299866939277 split increased to 2 itime 994528 + itsplit 1 + acceleration/energy drift too large 6.28773397278091 + 15.0856035177740 split increased to 2 itime 996075 + itsplit 1 + acceleration/energy drift too large 12.9625401972626 + 66.5309473547583 split increased to 2 itime 998105 + itsplit 1 + acceleration/energy drift too large 3.07818540174767 + 15.0807599059820 split increased to 4 itime 998105 + itsplit 2 + acceleration/energy drift too large 3.21377971816744 + 11.3500353877893 split increased to 2 itime 998189 + itsplit 1 + acceleration/energy drift too large 3.57229374001374 + 30.5372635012537 split increased to 2 itime 998927 + itsplit 1 + acceleration/energy drift too large 3.66390230383157 + 12.7603473152261 split increased to 2 itime 971438 + itsplit 1 + acceleration/energy drift too large 5.18960522553232 + 22.5258372144985 split increased to 2 itime 971484 + itsplit 1 + acceleration/energy drift too large 3.16697959459146 + 13.1522355369888 split increased to 2 itime 971485 + itsplit 1 + acceleration/energy drift too large 6.59402635698663 + 13.5422383624053 split increased to 2 itime 971894 + itsplit 1 + acceleration/energy drift too large 2.29567079733055 + 12.4243564381751 split increased to 2 itime 972195 + itsplit 1 + acceleration/energy drift too large 8.37652420697398 + 22.1957623431879 split increased to 2 itime 972628 + itsplit 1 + acceleration/energy drift too large 7.14751180031172 + 14.0347944859869 split increased to 2 itime 973553 + itsplit 1 + acceleration/energy drift too large 7.97080651950954 + 18.3635412984969 split increased to 2 itime 973598 + itsplit 1 + acceleration/energy drift too large 8.51154354835119 + 34.9484893583266 split increased to 2 itime 973649 + itsplit 1 + acceleration/energy drift too large 10.6971349404621 + 52.7010316941355 split increased to 2 itime 973678 + itsplit 1 + acceleration/energy drift too large 6.51284360314801 + 15.8119828545118 split increased to 2 itime 973792 + itsplit 1 + acceleration/energy drift too large 3.76639987282106 + 17.4773398119566 split increased to 2 itime 974684 + itsplit 1 + acceleration/energy drift too large 4.75280490202834 + 17.3129885839339 split increased to 2 itime 974730 + itsplit 1 + acceleration/energy drift too large 4.35766842631507 + 10.8416521113871 split increased to 2 itime 974852 + itsplit 1 + acceleration/energy drift too large 4.31924043934114 + 27.9590611592942 split increased to 2 itime 975361 + itsplit 1 + acceleration/energy drift too large 3.01942355190060 + 25.5619275146866 split increased to 2 itime 975456 + itsplit 1 + acceleration/energy drift too large 8.72982395808265 + 35.7724759484631 split increased to 2 itime 975792 + itsplit 1 + acceleration/energy drift too large 3.85009129478556 + 16.7381662366121 split increased to 2 itime 975861 + itsplit 1 + acceleration/energy drift too large 2.42053741213243 + 12.1014121994216 split increased to 2 itime 976199 + itsplit 1 + acceleration/energy drift too large 2.21875766226316 + 13.8168056844423 split increased to 2 itime 976487 + itsplit 1 + acceleration/energy drift too large 2.91687701231111 + 18.2925949184031 split increased to 2 itime 977175 + itsplit 1 + acceleration/energy drift too large 7.65677021328539 + 28.5441878945315 split increased to 2 itime 977405 + itsplit 1 + acceleration/energy drift too large 14.7440667258624 + 81.9827129090528 split increased to 2 itime 978331 + itsplit 1 + acceleration/energy drift too large 8.89889842288830 + 30.2897574821699 split increased to 2 itime 978640 + itsplit 1 + acceleration/energy drift too large 4.95212940295250 + 15.7382953101101 split increased to 2 itime 979441 + itsplit 1 + acceleration/energy drift too large 5.11842736052123 + 15.1015031844379 split increased to 2 itime 980630 + itsplit 1 + acceleration/energy drift too large 5.89300854925344 + 22.6243888511069 split increased to 2 itime 981231 + itsplit 1 + acceleration/energy drift too large 4.78212852306048 + 26.8717509754593 split increased to 2 itime 982244 + itsplit 1 + acceleration/energy drift too large 4.59918062722322 + 14.8533693137844 split increased to 2 itime 982526 + itsplit 1 + acceleration/energy drift too large 3.94193360293840 + 16.2402964795566 split increased to 2 itime 983768 + itsplit 1 + acceleration/energy drift too large 5.83320174179577 + 22.0269512296833 split increased to 2 itime 984443 + itsplit 1 + acceleration/energy drift too large 4.96392773783383 + 11.5545617495642 split increased to 2 itime 984997 + itsplit 1 + acceleration/energy drift too large 6.41037827650243 + 24.4737720427225 split increased to 2 itime 985133 + itsplit 1 + acceleration/energy drift too large 5.09231336667524 + 10.8024354147990 split increased to 2 itime 985200 + itsplit 1 + acceleration/energy drift too large 10.1040655478247 + 48.3835767355816 split increased to 2 itime 985213 + itsplit 1 + acceleration/energy drift too large 7.69036735332240 + 11.8561103809892 split increased to 2 itime 985425 + itsplit 1 + acceleration/energy drift too large 13.0278201518437 + 73.5676151787186 split increased to 2 itime 985460 + itsplit 1 + acceleration/energy drift too large 2.75973844261285 + 14.5288760120693 split increased to 4 itime 985460 + itsplit 2 + acceleration/energy drift too large 4.17269500882191 + 18.7332689097203 split increased to 2 itime 985620 + itsplit 1 + acceleration/energy drift too large 2.81947195725134 + 10.9302757480738 split increased to 2 itime 985866 + itsplit 1 + acceleration/energy drift too large 11.0008683039347 + 54.8161133919071 split increased to 2 itime 986296 + itsplit 1 + acceleration/energy drift too large 6.63243032090509 + 17.8633538959863 split increased to 2 itime 986399 + itsplit 1 + acceleration/energy drift too large 9.43110605731455 + 33.5772275172959 split increased to 2 itime 986708 + itsplit 1 + acceleration/energy drift too large 7.42817909864874 + 16.2650897072677 split increased to 2 itime 986995 + itsplit 1 + acceleration/energy drift too large 4.94638586588735 + 15.3013709929572 split increased to 2 itime 988535 + itsplit 1 + acceleration/energy drift too large 9.07416523307744 + 44.7766968826716 split increased to 2 itime 989019 + itsplit 1 + acceleration/energy drift too large 4.31242726023950 + 13.0950956473470 split increased to 2 itime 989085 + itsplit 1 + acceleration/energy drift too large 2.73683151854398 + 10.0049476127210 split increased to 2 itime 989297 + itsplit 1 + acceleration/energy drift too large 4.55756045314618 + 10.6489881861660 split increased to 2 itime 991082 + itsplit 1 + acceleration/energy drift too large 7.44290709842807 + 37.4234996523961 split increased to 2 itime 991116 + itsplit 1 + acceleration/energy drift too large 11.5020461711781 + 45.0239837789596 split increased to 2 itime 993433 + itsplit 1 + acceleration/energy drift too large 3.02572772440596 + 12.7141798404896 split increased to 4 itime 993433 + itsplit 2 + acceleration/energy drift too large 4.07644701985881 + 10.2898479010075 split increased to 2 itime 993579 + itsplit 1 + acceleration/energy drift too large 8.19913559901984 + 20.3982269988518 split increased to 2 itime 994823 + itsplit 1 + acceleration/energy drift too large 5.31972199459171 + 33.7012129957547 split increased to 2 itime 996308 + itsplit 1 + acceleration/energy drift too large 4.85373555109760 + 19.9963911915118 split increased to 2 itime 997641 + itsplit 1 + acceleration/energy drift too large 6.23038762813601 + 17.3811002128884 split increased to 2 itime 998328 + itsplit 1 + acceleration/energy drift too large 14.8721722630753 + 131.273795948705 split increased to 2 itime 999765 + itsplit 1 + acceleration/energy drift too large 2.02213380704647 + 10.1077618611613 split increased to 4 itime 999765 + itsplit 1 + acceleration/energy drift too large 9.16648226582566 + 69.1747742333990 split increased to 2 itime 920116 + itsplit 1 + acceleration/energy drift too large 2.86248757344578 + 17.4381672624765 split increased to 2 itime 920117 + itsplit 1 + acceleration/energy drift too large 3.38370316843197 + 20.4572414303720 split increased to 2 itime 920654 + itsplit 1 + acceleration/energy drift too large 2.96466630377567 + 15.2290406003049 split increased to 2 itime 921042 + itsplit 1 + acceleration/energy drift too large 2.53287790755961 + 15.4045744135669 split increased to 2 itime 921058 + itsplit 1 + acceleration/energy drift too large 5.80086540815668 + 14.7529968929615 split increased to 2 itime 921248 + itsplit 1 + acceleration/energy drift too large 5.30666662069872 + 16.6429350464342 split increased to 2 itime 921597 + itsplit 1 + acceleration/energy drift too large 2.77797923020813 + 16.4686941622719 split increased to 2 itime 922393 + itsplit 1 + acceleration/energy drift too large 6.48424015656876 + 35.3346324575431 split increased to 2 itime 922450 + itsplit 1 + acceleration/energy drift too large 3.06036421990954 + 12.7666036323632 split increased to 2 itime 922690 + itsplit 1 + acceleration/energy drift too large 2.92734066820302 + 18.7086467721329 split increased to 2 itime 922878 + itsplit 1 + acceleration/energy drift too large 14.6515356693537 + 75.2227769766107 split increased to 2 itime 923252 + itsplit 1 + acceleration/energy drift too large 2.66494975047791 + 14.6480541381599 split increased to 2 itime 923725 + itsplit 1 + acceleration/energy drift too large 3.92512953292705 + 11.3395477728791 split increased to 2 itime 924060 + itsplit 1 + acceleration/energy drift too large 3.65239475231896 + 22.7559357130412 split increased to 2 itime 924358 + itsplit 1 + acceleration/energy drift too large 4.48601313514335 + 22.8182092272897 split increased to 2 itime 924483 + itsplit 1 + acceleration/energy drift too large 4.98162223886167 + 22.8732410853281 split increased to 2 itime 924568 + itsplit 1 + acceleration/energy drift too large 4.19802654946685 + 17.9274322431727 split increased to 2 itime 924690 + itsplit 1 + acceleration/energy drift too large 5.01494478025257 + 13.6409086150345 split increased to 2 itime 924707 + itsplit 1 + acceleration/energy drift too large 5.40773312732207 + 22.6558528616895 split increased to 2 itime 925007 + itsplit 1 + acceleration/energy drift too large 3.12501479244405 + 11.3380046582503 split increased to 2 itime 925635 + itsplit 1 + acceleration/energy drift too large 5.83147222703875 + 15.3597120798203 split increased to 2 itime 925980 + itsplit 1 + acceleration/energy drift too large 4.98976365591892 + 17.8541564340433 split increased to 2 itime 926156 + itsplit 1 + acceleration/energy drift too large 7.65666715643203 + 57.3984312068641 split increased to 2 itime 926895 + itsplit 1 + acceleration/energy drift too large 1.81126761318166 + 13.4744872786299 split increased to 4 itime 926895 + itsplit 2 + acceleration/energy drift too large 4.19542699705003 + 23.1652615440506 split increased to 2 itime 927583 + itsplit 1 + acceleration/energy drift too large 5.77983836293888 + 20.1686848337704 split increased to 2 itime 927765 + itsplit 1 + acceleration/energy drift too large 4.45173259131133 + 12.6932010448322 split increased to 2 itime 927836 + itsplit 1 + acceleration/energy drift too large 5.27616483819985 + 15.6461401446547 split increased to 2 itime 928000 + itsplit 1 + acceleration/energy drift too large 5.32984014906592 + 15.8858939607133 split increased to 2 itime 928075 + itsplit 1 + acceleration/energy drift too large 3.79423919522497 + 10.3281333334975 split increased to 2 itime 928281 + itsplit 1 + acceleration/energy drift too large 10.1661213847033 + 73.9893252196832 split increased to 2 itime 929737 + itsplit 1 + acceleration/energy drift too large 3.33536789888064 + 18.2552526282077 split increased to 4 itime 929737 + itsplit 1 + acceleration/energy drift too large 6.48262136308799 + 15.1507005238198 split increased to 2 itime 929829 + itsplit 1 + acceleration/energy drift too large 1.63881015449857 + 13.8438221430166 split increased to 2 itime 929830 + itsplit 1 + acceleration/energy drift too large 2.52249618948612 + 15.4866837972778 split increased to 2 itime 930941 + itsplit 1 + acceleration/energy drift too large 2.25754553221141 + 12.8340265344575 split increased to 2 itime 932317 + itsplit 1 + acceleration/energy drift too large 2.03735935650840 + 11.4157066744686 split increased to 2 itime 932439 + itsplit 1 + acceleration/energy drift too large 6.71120255367105 + 10.2290381848861 split increased to 2 itime 932943 + itsplit 1 + acceleration/energy drift too large 4.65986340573329 + 13.0675296050021 split increased to 2 itime 933137 + itsplit 1 + acceleration/energy drift too large 4.44068932275755 + 17.4429893575057 split increased to 2 itime 937402 + itsplit 1 + acceleration/energy drift too large 4.03780542350319 + 10.0204945345807 split increased to 2 itime 938780 + itsplit 1 + acceleration/energy drift too large 17.0397857175349 + 131.969295278549 split increased to 2 itime 938797 + itsplit 1 + acceleration/energy drift too large 5.49531581024522 + 31.9767577600666 split increased to 2 itime 938953 + itsplit 1 + acceleration/energy drift too large 5.19231378277810 + 22.9205575712667 split increased to 2 itime 939581 + itsplit 1 + acceleration/energy drift too large 6.47688485474812 + 25.1557714235418 split increased to 2 itime 939645 + itsplit 1 + acceleration/energy drift too large 4.58546939592299 + 16.0610712974180 split increased to 2 itime 941113 + itsplit 1 + acceleration/energy drift too large 15.2644073458864 + 86.3431179554416 split increased to 2 itime 941214 + itsplit 1 + acceleration/energy drift too large 3.45234687953987 + 18.5667541737783 split increased to 4 itime 941214 + itsplit 2 + acceleration/energy drift too large 5.49870307617488 + 14.5428933562588 split increased to 2 itime 941310 + itsplit 1 + acceleration/energy drift too large 7.47398558018807 + 27.5870127516544 split increased to 2 itime 941748 + itsplit 1 + acceleration/energy drift too large 5.18701831508132 + 16.8435236881289 split increased to 2 itime 942160 + itsplit 1 + acceleration/energy drift too large 7.53084244881904 + 23.7190032050987 split increased to 2 itime 942317 + itsplit 1 + acceleration/energy drift too large 4.81134160264769 + 10.8997513380036 split increased to 2 itime 942454 + itsplit 1 + acceleration/energy drift too large 3.86744129419571 + 11.7393477239869 split increased to 2 itime 943371 + itsplit 1 + acceleration/energy drift too large 4.57817740510185 + 13.5960193766669 split increased to 2 itime 943792 + itsplit 1 + acceleration/energy drift too large 5.00026321592259 + 11.7360774399965 split increased to 2 itime 943825 + itsplit 1 + acceleration/energy drift too large 12.9024687949041 + 47.2495823478180 split increased to 2 itime 946218 + itsplit 1 + acceleration/energy drift too large 4.22371296227106 + 25.4177752308590 split increased to 4 itime 946218 + itsplit 1 + acceleration/energy drift too large 4.07449122492279 + 22.8456239041446 split increased to 2 itime 946465 + itsplit 1 + acceleration/energy drift too large 4.46227901172723 + 12.6708070994482 split increased to 2 itime 946623 + itsplit 1 + acceleration/energy drift too large 5.21977098862932 + 33.6069275580089 split increased to 2 itime 947373 + itsplit 1 + acceleration/energy drift too large 3.86381077838613 + 11.9585383355815 split increased to 2 itime 948249 + itsplit 1 + acceleration/energy drift too large 7.36340167329290 + 25.9219082033405 split increased to 2 itime 948402 + itsplit 1 + acceleration/energy drift too large 4.49260624522520 + 31.8169754979652 split increased to 2 itime 948418 + itsplit 1 + acceleration/energy drift too large 10.4213471330005 + 46.9868095402642 split increased to 2 itime 948734 + itsplit 1 + acceleration/energy drift too large 2.66168227450683 + 12.0189318350734 split increased to 4 itime 948734 + itsplit 2 + acceleration/energy drift too large 3.83810995024786 + 10.3033950188586 split increased to 2 itime 948828 + itsplit 1 + acceleration/energy drift too large 5.96409865590335 + 36.2798720448565 split increased to 2 itime 948979 + itsplit 1 + acceleration/energy drift too large 4.75104022016895 + 14.9888850931127 split increased to 2 itime 948996 + itsplit 1 + acceleration/energy drift too large 7.93654197857492 + 26.8346674496236 split increased to 2 itime 949116 + itsplit 1 + acceleration/energy drift too large 11.7089817661231 + 23.6281200846554 split increased to 2 itime 949117 + itsplit 1 + acceleration/energy drift too large 3.12950073606483 + 13.7737838660113 split increased to 4 itime 949117 + itsplit 1 + acceleration/energy drift too large 6.55025338000966 + 32.2669581383057 split increased to 2 itime 949456 + itsplit 1 + acceleration/energy drift too large 2.95955134488508 + 10.8248630061914 split increased to 2 itime 949505 + itsplit 1 + acceleration/energy drift too large 5.91781735232491 + 15.0680947228368 split increased to 2 itime 949641 + itsplit 1 + acceleration/energy drift too large 5.35981283554890 + 30.1746306909331 split increased to 2 itime 950098 + itsplit 1 + acceleration/energy drift too large 3.53342306766237 + 11.7402475740357 split increased to 2 itime 950099 + itsplit 1 + acceleration/energy drift too large 6.58374898117145 + 23.3242139550865 split increased to 2 itime 950818 + itsplit 1 + acceleration/energy drift too large 2.64514355699937 + 21.2508163568849 split increased to 2 itime 951080 + itsplit 1 + acceleration/energy drift too large 3.93563778519411 + 14.4702940071743 split increased to 2 itime 951327 + itsplit 1 + acceleration/energy drift too large 4.78425972179573 + 20.6214253138093 split increased to 2 itime 952154 + itsplit 1 + acceleration/energy drift too large 5.82775094188044 + 11.2097753293611 split increased to 2 itime 952281 + itsplit 1 + acceleration/energy drift too large 4.30428734070584 + 11.0300908814816 split increased to 2 itime 952320 + itsplit 1 + acceleration/energy drift too large 10.0242572704166 + 51.5446188618303 split increased to 2 itime 953056 + itsplit 1 + acceleration/energy drift too large 9.06661124081957 + 27.9025700730661 split increased to 2 itime 953260 + itsplit 1 + acceleration/energy drift too large 3.82247433408202 + 17.7125618002918 split increased to 4 itime 953260 + itsplit 1 + acceleration/energy drift too large 2.38604820407832 + 15.6859768877319 split increased to 2 itime 953526 + itsplit 1 + acceleration/energy drift too large 9.76627198375194 + 42.1001306554624 split increased to 2 itime 953867 + itsplit 1 + acceleration/energy drift too large 7.13648402502861 + 19.3100298109437 split increased to 2 itime 954311 + itsplit 1 + acceleration/energy drift too large 3.19637847336841 + 22.6464884702053 split increased to 2 itime 954376 + itsplit 1 + acceleration/energy drift too large 4.88335578523960 + 10.5173322645062 split increased to 2 itime 954628 + itsplit 1 + acceleration/energy drift too large 1.40502226647290 + 10.3873225031055 split increased to 2 itime 954629 + itsplit 1 + acceleration/energy drift too large 4.25981519162498 + 25.3244389057222 split increased to 2 itime 955412 + itsplit 1 + acceleration/energy drift too large 3.60263909408612 + 16.1359847640543 split increased to 2 itime 957547 + itsplit 1 + acceleration/energy drift too large 4.23449950424845 + 12.5849744524415 split increased to 2 itime 958146 + itsplit 1 + acceleration/energy drift too large 7.23815765148295 + 31.4390216493371 split increased to 2 itime 958175 + itsplit 1 + acceleration/energy drift too large 4.09554199994529 + 18.4332169529690 split increased to 2 itime 958644 + itsplit 1 + acceleration/energy drift too large 4.10343266690195 + 26.2860909219942 split increased to 2 itime 958706 + itsplit 1 + acceleration/energy drift too large 4.48949952266228 + 11.6620011077587 split increased to 2 itime 958760 + itsplit 1 + acceleration/energy drift too large 5.41221115084977 + 47.8880770543627 split increased to 2 itime 958934 + itsplit 1 + acceleration/energy drift too large 4.10963381671198 + 13.5739564772070 split increased to 2 itime 959101 + itsplit 1 + acceleration/energy drift too large 14.6112197789691 + 121.046761549816 split increased to 2 itime 959343 + itsplit 1 + acceleration/energy drift too large 6.97456293113988 + 45.5431511604353 split increased to 2 itime 959779 + itsplit 1 + acceleration/energy drift too large 5.18647865885343 + 19.0491871776413 split increased to 2 itime 960029 + itsplit 1 + acceleration/energy drift too large 2.31606720045606 + 20.1778327062102 split increased to 2 itime 960306 + itsplit 1 + acceleration/energy drift too large 15.8214199569296 + 88.7335647984257 split increased to 2 itime 961001 + itsplit 1 + acceleration/energy drift too large 4.81165858699583 + 11.9555352193655 split increased to 2 itime 961295 + itsplit 1 + acceleration/energy drift too large 2.60443826671909 + 10.2111668703011 split increased to 2 itime 961312 + itsplit 1 + acceleration/energy drift too large 9.61243162670396 + 46.0089279877789 split increased to 2 itime 961324 + itsplit 1 + acceleration/energy drift too large 3.64291222941809 + 11.2837296016658 split increased to 2 itime 961325 + itsplit 1 + acceleration/energy drift too large 7.55208071836673 + 20.1724682979788 split increased to 2 itime 961834 + itsplit 1 + acceleration/energy drift too large 12.9372916446714 + 49.5564549778669 split increased to 2 itime 961886 + itsplit 1 + acceleration/energy drift too large 3.25029447043677 + 12.2596515749848 split increased to 4 itime 961886 + itsplit 2 + acceleration/energy drift too large 2.26342266156865 + 12.5254020058104 split increased to 2 itime 962317 + itsplit 1 + acceleration/energy drift too large 7.30457543635511 + 12.0873497389975 split increased to 2 itime 962384 + itsplit 1 + acceleration/energy drift too large 3.27305490021855 + 30.7754255941995 split increased to 4 itime 962384 + itsplit 1 + acceleration/energy drift too large 6.28132164460330 + 23.8429575888865 split increased to 2 itime 962392 + itsplit 1 + acceleration/energy drift too large 6.78687742978530 + 16.6753059456663 split increased to 2 itime 963021 + itsplit 1 + acceleration/energy drift too large 2.79606947097611 + 15.4063374998260 split increased to 2 itime 963170 + itsplit 1 + acceleration/energy drift too large 2.82261668170746 + 10.6334681156716 split increased to 2 itime 963189 + itsplit 1 + acceleration/energy drift too large 10.1558310783262 + 40.6907747304148 split increased to 2 itime 963436 + itsplit 1 + acceleration/energy drift too large 1.53832076227875 + 12.8265671600800 split increased to 2 itime 963437 + itsplit 1 + acceleration/energy drift too large 5.02882031276038 + 15.1518835479989 split increased to 2 itime 963857 + itsplit 1 + acceleration/energy drift too large 2.72114351191591 + 12.5443501794188 split increased to 2 itime 963982 + itsplit 1 + acceleration/energy drift too large 3.40048571527576 + 13.2370079205115 split increased to 2 itime 964426 + itsplit 1 + acceleration/energy drift too large 12.0873193136607 + 178.676561352761 split increased to 2 itime 964479 + itsplit 1 + acceleration/energy drift too large 2.78284449835111 + 37.8259872774232 split increased to 4 itime 964479 + itsplit 2 + acceleration/energy drift too large 4.17314238132749 + 21.7167401040587 split increased to 2 itime 964749 + itsplit 1 + acceleration/energy drift too large 5.25809449667744 + 19.3446555114290 split increased to 2 itime 964980 + itsplit 1 + acceleration/energy drift too large 3.09615502350390 + 17.6582471995342 split increased to 2 itime 965315 + itsplit 1 + acceleration/energy drift too large 4.50415913556615 + 26.7188247816072 split increased to 2 itime 966347 + itsplit 1 + acceleration/energy drift too large 5.18622144561144 + 12.4542565588651 split increased to 2 itime 967188 + itsplit 1 + acceleration/energy drift too large 12.0532732012305 + 59.5617773848103 split increased to 2 itime 967196 + itsplit 1 + acceleration/energy drift too large 3.64325977265718 + 14.2078901932299 split increased to 2 itime 967779 + itsplit 1 + acceleration/energy drift too large 4.33582471259569 + 13.5754357233620 split increased to 2 itime 967797 + itsplit 1 + acceleration/energy drift too large 3.70908995310472 + 10.6253062519771 split increased to 2 itime 967817 + itsplit 1 + acceleration/energy drift too large 3.39098822810186 + 28.9319737833273 split increased to 2 itime 967988 + itsplit 1 + acceleration/energy drift too large 3.93787914322466 + 13.0956942434505 split increased to 2 itime 969092 + itsplit 1 + acceleration/energy drift too large 7.38245969898375 + 11.7664863520877 split increased to 2 itime 969325 + itsplit 1 + acceleration/energy drift too large 6.59308928320478 + 14.8556697453914 split increased to 2 itime 970069 + itsplit 1 + acceleration/energy drift too large 2.56859525904413 + 10.4087017537011 split increased to 2 itime 970592 + itsplit 1 + acceleration/energy drift too large 2.85040832033140 + 13.3909487019190 split increased to 2 itime 971268 + itsplit 1 + acceleration/energy drift too large 11.6730475301130 + 88.9766550269081 split increased to 2 itime 971334 + itsplit 1 + acceleration/energy drift too large 3.10046330476764 + 12.0640144676229 split increased to 2 itime 971823 + itsplit 1 + acceleration/energy drift too large 4.80322194379972 + 13.7958636340836 split increased to 2 itime 971900 + itsplit 1 + acceleration/energy drift too large 5.38195573162014 + 11.4458229621675 split increased to 2 itime 972653 + itsplit 1 + acceleration/energy drift too large 2.51679301443234 + 12.2027193889197 split increased to 2 itime 973256 + itsplit 1 + acceleration/energy drift too large 5.85918702553059 + 16.1375067947467 split increased to 2 itime 974205 + itsplit 1 + acceleration/energy drift too large 14.3052627787302 + 70.9778049777731 split increased to 2 itime 974299 + itsplit 1 + acceleration/energy drift too large 3.38948105458494 + 16.0450246542447 split increased to 4 itime 974299 + itsplit 2 + acceleration/energy drift too large 5.34707712166473 + 12.1684873120891 split increased to 2 itime 974799 + itsplit 1 + acceleration/energy drift too large 3.75015303205385 + 13.4134248643968 split increased to 2 itime 975016 + itsplit 1 + acceleration/energy drift too large 5.00960242420017 + 14.1567860798924 split increased to 2 itime 975426 + itsplit 1 + acceleration/energy drift too large 10.8117589434755 + 40.0875892138670 split increased to 2 itime 975670 + itsplit 1 + acceleration/energy drift too large 6.45188157112629 + 22.3081707768513 split increased to 2 itime 977463 + itsplit 1 + acceleration/energy drift too large 4.29919712097134 + 18.3807950926850 split increased to 2 itime 978340 + itsplit 1 + acceleration/energy drift too large 11.3811144930100 + 48.0153572183684 split increased to 2 itime 978422 + itsplit 1 + acceleration/energy drift too large 3.31004514580207 + 14.8440616909569 split increased to 4 itime 978422 + itsplit 2 + acceleration/energy drift too large 5.20644701488482 + 20.8020738204913 split increased to 2 itime 978579 + itsplit 1 + acceleration/energy drift too large 4.37090206130246 + 15.3231347235517 split increased to 2 itime 978749 + itsplit 1 + acceleration/energy drift too large 5.83072172426148 + 24.6226172754793 split increased to 2 itime 979784 + itsplit 1 + acceleration/energy drift too large 5.74809382161893 + 13.3165083204920 split increased to 2 itime 980219 + itsplit 1 + acceleration/energy drift too large 4.70255017594494 + 24.7523266849747 split increased to 2 itime 981342 + itsplit 1 + acceleration/energy drift too large 7.15129974250773 + 67.7358631570317 split increased to 2 itime 981555 + itsplit 1 + acceleration/energy drift too large 1.71236148360860 + 16.2354246778350 split increased to 4 itime 981555 + itsplit 2 + acceleration/energy drift too large 4.25932615134306 + 12.2022474746950 split increased to 2 itime 982756 + itsplit 1 + acceleration/energy drift too large 4.69845899663372 + 13.4042940514778 split increased to 2 itime 982771 + itsplit 1 + acceleration/energy drift too large 4.21324950011770 + 14.9772683955558 split increased to 2 itime 982990 + itsplit 1 + acceleration/energy drift too large 5.98589463664589 + 31.8637857040264 split increased to 2 itime 984425 + itsplit 1 + acceleration/energy drift too large 2.44527054073813 + 13.1873039967215 split increased to 2 itime 984426 + itsplit 1 + acceleration/energy drift too large 5.47469939646193 + 12.3756690301272 split increased to 2 itime 984739 + itsplit 1 + acceleration/energy drift too large 5.01222415724551 + 15.3661880358621 split increased to 2 itime 984798 + itsplit 1 + acceleration/energy drift too large 2.89815190164993 + 10.2454910426235 split increased to 2 itime 984801 + itsplit 1 + acceleration/energy drift too large 1.81345090121569 + 10.7920440554032 split increased to 2 itime 985362 + itsplit 1 + acceleration/energy drift too large 2.12039113500464 + 10.2505252544636 split increased to 2 itime 986276 + itsplit 1 + acceleration/energy drift too large 3.37679820120395 + 10.7187088843985 split increased to 2 itime 986350 + itsplit 1 + acceleration/energy drift too large 5.75191810029407 + 14.1983226853534 split increased to 2 itime 986648 + itsplit 1 + acceleration/energy drift too large 3.38150628795841 + 12.6096522689028 split increased to 2 itime 986649 + itsplit 1 + acceleration/energy drift too large 6.83244605970819 + 16.7338155952806 split increased to 2 itime 986984 + itsplit 1 + acceleration/energy drift too large 9.10148629764955 + 34.8916881161389 split increased to 2 itime 987353 + itsplit 1 + acceleration/energy drift too large 6.44069517755629 + 29.2369751613922 split increased to 2 itime 987808 + itsplit 1 + acceleration/energy drift too large 4.50709555588666 + 10.4567565443483 split increased to 2 itime 987988 + itsplit 1 + acceleration/energy drift too large 4.10982559567182 + 15.6982321179571 split increased to 2 itime 987991 + itsplit 1 + acceleration/energy drift too large 4.35318149108495 + 12.3099733545017 split increased to 2 itime 987993 + itsplit 1 + acceleration/energy drift too large 3.21052519991786 + 13.1320720927382 split increased to 2 itime 987996 + itsplit 1 + acceleration/energy drift too large 3.90047302322800 + 12.6013544257513 split increased to 2 itime 987998 + itsplit 1 + acceleration/energy drift too large 4.69910288580196 + 16.4661974156245 split increased to 2 itime 988091 + itsplit 1 + acceleration/energy drift too large 6.88666763993405 + 24.6547766807450 split increased to 2 itime 988613 + itsplit 1 + acceleration/energy drift too large 3.38865218513521 + 16.0769997079723 split increased to 2 itime 988647 + itsplit 1 + acceleration/energy drift too large 2.34638415943144 + 10.2395910648920 split increased to 2 itime 988775 + itsplit 1 + acceleration/energy drift too large 3.07900071715401 + 10.1667383581907 split increased to 2 itime 989551 + itsplit 1 + acceleration/energy drift too large 5.67091834847300 + 13.6553681164249 split increased to 2 itime 990321 + itsplit 1 + acceleration/energy drift too large 4.49700363559316 + 12.7231699597565 split increased to 2 itime 990368 + itsplit 1 + acceleration/energy drift too large 4.72736979701789 + 17.2250685996387 split increased to 2 itime 991588 + itsplit 1 + acceleration/energy drift too large 4.15803320694223 + 22.5580649606125 split increased to 2 itime 991759 + itsplit 1 + acceleration/energy drift too large 5.61443354525042 + 14.8290401157890 split increased to 2 itime 992696 + itsplit 1 + acceleration/energy drift too large 6.32375701031514 + 47.3165153758948 split increased to 2 itime 993230 + itsplit 1 + acceleration/energy drift too large 6.09064393034149 + 29.1675008535096 split increased to 2 itime 993695 + itsplit 1 + acceleration/energy drift too large 5.73447925211896 + 15.2792553482833 split increased to 2 itime 993767 + itsplit 1 + acceleration/energy drift too large 3.39376063766333 + 12.7783912537132 split increased to 2 itime 994782 + itsplit 1 + acceleration/energy drift too large 3.76241653517228 + 14.3362055169852 split increased to 2 itime 995069 + itsplit 1 + acceleration/energy drift too large 7.16498943914411 + 21.9620543153807 split increased to 2 itime 995242 + itsplit 1 + acceleration/energy drift too large 6.72233360586416 + 10.9439493920476 split increased to 2 itime 996222 + itsplit 1 + acceleration/energy drift too large 5.00641505743843 + 13.0588598273172 split increased to 2 itime 998287 + itsplit 1 + acceleration/energy drift too large 2.97237111758022 + 16.6251782552870 split increased to 2 itime 998451 + itsplit 1 + acceleration/energy drift too large 13.4327962087995 + 89.6239876204792 split increased to 2 itime 999219 + itsplit 1 + acceleration/energy drift too large 3.89641788853202 + 10.5813145071886 split increased to 2 itime 999683 + itsplit 1 + acceleration/energy drift too large 11.7827984287690 + 69.5452972155713 split increased to 2 itime 781920 + itsplit 1 + acceleration/energy drift too large 3.18992196542195 + 14.6906981560228 split increased to 4 itime 781920 + itsplit 1 + acceleration/energy drift too large 7.62895396688987 + 32.2994620912954 split increased to 2 itime 782261 + itsplit 1 + acceleration/energy drift too large 5.95945939625324 + 18.3980146334874 split increased to 2 itime 783090 + itsplit 1 + acceleration/energy drift too large 3.99423440604604 + 20.6235630703693 split increased to 2 itime 783631 + itsplit 1 + acceleration/energy drift too large 8.64540108124018 + 86.0273976404829 split increased to 2 itime 784134 + itsplit 1 + acceleration/energy drift too large 6.38978142004194 + 39.5506874887632 split increased to 2 itime 784502 + itsplit 1 + acceleration/energy drift too large 5.44279781998780 + 22.8960987477086 split increased to 2 itime 784811 + itsplit 1 + acceleration/energy drift too large 5.19468439206441 + 14.3326058949761 split increased to 2 itime 784983 + itsplit 1 + acceleration/energy drift too large 4.00639797184386 + 14.1764139107228 split increased to 2 itime 785356 + itsplit 1 + acceleration/energy drift too large 5.36589281131161 + 11.7186930960747 split increased to 2 itime 785388 + itsplit 1 + acceleration/energy drift too large 4.91618572875414 + 12.2792332872532 split increased to 2 itime 785727 + itsplit 1 + acceleration/energy drift too large 2.81905618254334 + 12.8265887566380 split increased to 2 itime 786532 + itsplit 1 + acceleration/energy drift too large 1.29761412767656 + 11.0216660471184 split increased to 4 itime 786532 + itsplit 1 + acceleration/energy drift too large 4.21626664964187 + 11.4010200740332 split increased to 2 itime 787283 + itsplit 1 + acceleration/energy drift too large 2.48206790352476 + 10.4274696170615 split increased to 4 itime 787283 + itsplit 2 + acceleration/energy drift too large 18.0341051603707 + 114.727141598537 split increased to 2 itime 788522 + itsplit 1 + acceleration/energy drift too large 6.08689874735264 + 22.9479740416418 split increased to 2 itime 788856 + itsplit 1 + acceleration/energy drift too large 5.83171108774837 + 12.8656032061113 split increased to 2 itime 791614 + itsplit 1 + acceleration/energy drift too large 2.53562819982418 + 11.4208896757243 split increased to 2 itime 791934 + itsplit 1 + acceleration/energy drift too large 8.68338545305934 + 20.8752224662637 split increased to 2 itime 792335 + itsplit 1 + acceleration/energy drift too large 8.48147540560784 + 18.9819519050983 split increased to 2 itime 792336 + itsplit 1 + acceleration/energy drift too large 2.97649345436306 + 11.2553047661269 split increased to 2 itime 792590 + itsplit 1 + acceleration/energy drift too large 13.0189585552872 + 64.4878977652492 split increased to 2 itime 792931 + itsplit 1 + acceleration/energy drift too large 8.25059146627213 + 16.7586865046788 split increased to 2 itime 793837 + itsplit 1 + acceleration/energy drift too large 3.23348228045049 + 12.2310583447799 split increased to 2 itime 794314 + itsplit 1 + acceleration/energy drift too large 6.21482779100735 + 19.0551074722136 split increased to 2 itime 794692 + itsplit 1 + acceleration/energy drift too large 4.23753430693167 + 12.5472877211228 split increased to 2 itime 795269 + itsplit 1 + acceleration/energy drift too large 4.50428046177644 + 23.5080834136386 split increased to 2 itime 795285 + itsplit 1 + acceleration/energy drift too large 7.11850869016936 + 19.9842813906730 split increased to 2 itime 795528 + itsplit 1 + acceleration/energy drift too large 12.1647041963731 + 43.7270961951505 split increased to 2 itime 796038 + itsplit 1 + acceleration/energy drift too large 6.31550119641876 + 15.2618748473179 split increased to 2 itime 796128 + itsplit 1 + acceleration/energy drift too large 4.79164326836633 + 17.7268203301084 split increased to 2 itime 796261 + itsplit 1 + acceleration/energy drift too large 3.73719248656696 + 12.0992894941160 split increased to 2 itime 796280 + itsplit 1 + acceleration/energy drift too large 5.14625843621666 + 24.3250084213225 split increased to 2 itime 797310 + itsplit 1 + acceleration/energy drift too large 4.89757583114311 + 10.9130035037276 split increased to 2 itime 797441 + itsplit 1 + acceleration/energy drift too large 2.52056836604311 + 10.3645952325607 split increased to 2 itime 797455 + itsplit 1 + acceleration/energy drift too large 5.09818543530372 + 26.2802930982977 split increased to 2 itime 797583 + itsplit 1 + acceleration/energy drift too large 4.16165296398538 + 11.9499252766276 split increased to 2 itime 797811 + itsplit 1 + acceleration/energy drift too large 4.35942722486875 + 17.8439567391429 split increased to 2 itime 797813 + itsplit 1 + acceleration/energy drift too large 2.80741257087554 + 11.8499645851613 split increased to 2 itime 797820 + itsplit 1 + acceleration/energy drift too large 2.84121448799715 + 11.6557590789385 split increased to 2 itime 797849 + itsplit 1 + acceleration/energy drift too large 12.9568744478704 + 56.9460149609065 split increased to 2 itime 797869 + itsplit 1 + acceleration/energy drift too large 3.06176853252153 + 12.8301662208550 split increased to 4 itime 797869 + itsplit 2 + acceleration/energy drift too large 3.43639379067525 + 14.2188860738031 split increased to 2 itime 797932 + itsplit 1 + acceleration/energy drift too large 1.52798063758057 + 10.5067833555437 split increased to 4 itime 797932 + itsplit 1 + acceleration/energy drift too large 2.78117982437956 + 10.3582287754847 split increased to 2 itime 798390 + itsplit 1 + acceleration/energy drift too large 5.10074141187326 + 24.9595918639286 split increased to 2 itime 798759 + itsplit 1 + acceleration/energy drift too large 8.90067129478913 + 38.3355513429825 split increased to 2 itime 799094 + itsplit 1 + acceleration/energy drift too large 1.43027668557923 + 14.7525574311942 split increased to 2 itime 799095 + itsplit 1 + acceleration/energy drift too large 4.56711905453370 + 11.4561760823926 split increased to 2 itime 799444 + itsplit 1 + acceleration/energy drift too large 14.0203057950495 + 79.8347774173550 split increased to 2 itime 799590 + itsplit 1 + acceleration/energy drift too large 2.83350694238718 + 14.5952459849106 split increased to 2 itime 800120 + itsplit 1 + acceleration/energy drift too large 3.23303515403622 + 12.4021776826735 split increased to 2 itime 800246 + itsplit 1 + acceleration/energy drift too large 8.47188750644120 + 43.9382269388134 split increased to 2 itime 801825 + itsplit 1 + acceleration/energy drift too large 5.53132276748187 + 39.0460428145539 split increased to 2 itime 802784 + itsplit 1 + acceleration/energy drift too large 5.53832334129964 + 33.3805355432733 split increased to 2 itime 802870 + itsplit 1 + acceleration/energy drift too large 7.51706033244656 + 21.3771519315322 split increased to 2 itime 803877 + itsplit 1 + acceleration/energy drift too large 5.04268447369314 + 17.9971698396578 split increased to 2 itime 805003 + itsplit 1 + acceleration/energy drift too large 3.48087241512086 + 13.7967676105268 split increased to 2 itime 806049 + itsplit 1 + acceleration/energy drift too large 4.97713103847949 + 22.4800410570296 split increased to 2 itime 808039 + itsplit 1 + acceleration/energy drift too large 7.15723469330951 + 23.7672181231893 split increased to 2 itime 808068 + itsplit 1 + acceleration/energy drift too large 3.86683890190128 + 13.7478988655113 split increased to 2 itime 808288 + itsplit 1 + acceleration/energy drift too large 5.09469090570320 + 21.7406397278148 split increased to 2 itime 809472 + itsplit 1 + acceleration/energy drift too large 6.00536283061398 + 18.4556778972936 split increased to 2 itime 809617 + itsplit 1 + acceleration/energy drift too large 4.57210687274115 + 16.7080020076568 split increased to 2 itime 809655 + itsplit 1 + acceleration/energy drift too large 2.36161284404208 + 12.6776907536518 split increased to 2 itime 809757 + itsplit 1 + acceleration/energy drift too large 4.01336400739444 + 11.0532373894180 split increased to 2 itime 809822 + itsplit 1 + acceleration/energy drift too large 6.59213986171175 + 16.7762548458419 split increased to 2 itime 809978 + itsplit 1 + acceleration/energy drift too large 5.38691011210499 + 16.4163443839933 split increased to 2 itime 810356 + itsplit 1 + acceleration/energy drift too large 6.17214616519316 + 39.9742018940066 split increased to 2 itime 810401 + itsplit 1 + acceleration/energy drift too large 1.57478248739472 + 10.0435907905793 split increased to 4 itime 810401 + itsplit 2 + acceleration/energy drift too large 6.19195343198025 + 12.9545391978147 split increased to 2 itime 810661 + itsplit 1 + acceleration/energy drift too large 7.94150203821619 + 14.1684749670514 split increased to 2 itime 810906 + itsplit 1 + acceleration/energy drift too large 2.71915583001603 + 11.2786372335220 split increased to 2 itime 811108 + itsplit 1 + acceleration/energy drift too large 4.89119608443857 + 17.3656832211460 split increased to 2 itime 811684 + itsplit 1 + acceleration/energy drift too large 5.04671068991887 + 18.1064629095970 split increased to 2 itime 812073 + itsplit 1 + acceleration/energy drift too large 9.88705126628068 + 34.4381368834504 split increased to 2 itime 812557 + itsplit 1 + acceleration/energy drift too large 3.40140562160507 + 11.5249418328147 split increased to 2 itime 812725 + itsplit 1 + acceleration/energy drift too large 2.18610342055012 + 14.0842017887245 split increased to 2 itime 813539 + itsplit 1 + acceleration/energy drift too large 6.61641691576375 + 41.8705586438596 split increased to 2 itime 814119 + itsplit 1 + acceleration/energy drift too large 1.71798922545417 + 11.6850352267382 split increased to 2 itime 816432 + itsplit 1 + acceleration/energy drift too large 4.61930089988201 + 19.7549754632595 split increased to 2 itime 817358 + itsplit 1 + acceleration/energy drift too large 6.28915487247080 + 16.5652365437352 split increased to 2 itime 817948 + itsplit 1 + acceleration/energy drift too large 3.88865137895940 + 12.5428436063402 split increased to 2 itime 818555 + itsplit 1 + acceleration/energy drift too large 5.39979810915712 + 14.9975614336957 split increased to 2 itime 820540 + itsplit 1 + acceleration/energy drift too large 6.14292226875588 + 18.8400664440011 split increased to 2 itime 820743 + itsplit 1 + acceleration/energy drift too large 3.64565617614309 + 13.0675989338326 split increased to 2 itime 822741 + itsplit 1 + acceleration/energy drift too large 1.96592725722685 + 10.0099352339552 split increased to 2 itime 822742 + itsplit 1 + acceleration/energy drift too large 4.82473207093707 + 14.9496913949927 split increased to 2 itime 822760 + itsplit 1 + acceleration/energy drift too large 3.52767788414219 + 32.7915766233022 split increased to 2 itime 822844 + itsplit 1 + acceleration/energy drift too large 6.64385928984623 + 48.8641278824745 split increased to 2 itime 823430 + itsplit 1 + acceleration/energy drift too large 3.11739409332283 + 10.6128793346471 split increased to 2 itime 823431 + itsplit 1 + acceleration/energy drift too large 4.25614963041989 + 15.1083512258061 split increased to 2 itime 823507 + itsplit 1 + acceleration/energy drift too large 8.69789581520119 + 39.6241045228312 split increased to 2 itime 823592 + itsplit 1 + acceleration/energy drift too large 8.91069858717516 + 36.1986805159468 split increased to 2 itime 823866 + itsplit 1 + acceleration/energy drift too large 4.94823210196548 + 30.5352714198882 split increased to 2 itime 823987 + itsplit 1 + acceleration/energy drift too large 15.8613486410235 + 151.350536652202 split increased to 2 itime 824077 + itsplit 1 + acceleration/energy drift too large 5.04845944203646 + 32.9812234382326 split increased to 4 itime 824077 + itsplit 1 + acceleration/energy drift too large 5.97142162950319 + 17.8645980604681 split increased to 2 itime 824622 + itsplit 1 + acceleration/energy drift too large 5.50858986363391 + 11.7311795418773 split increased to 2 itime 825384 + itsplit 1 + acceleration/energy drift too large 6.37669899018158 + 19.8167882301121 split increased to 2 itime 826439 + itsplit 1 + acceleration/energy drift too large 8.04349949944516 + 29.2189017163839 split increased to 2 itime 828937 + itsplit 1 + acceleration/energy drift too large 4.87119344608037 + 27.8927479387889 split increased to 2 itime 830113 + itsplit 1 + acceleration/energy drift too large 5.82339291028664 + 15.9320642367632 split increased to 2 itime 830285 + itsplit 1 + acceleration/energy drift too large 5.75673492858982 + 10.7230167846463 split increased to 2 itime 831406 + itsplit 1 + acceleration/energy drift too large 3.06648363783957 + 13.5818058548406 split increased to 2 itime 831407 + itsplit 1 + acceleration/energy drift too large 4.67490919996369 + 11.7394174168687 split increased to 2 itime 831682 + itsplit 1 + acceleration/energy drift too large 4.30719579430543 + 21.2149144732729 split increased to 2 itime 832010 + itsplit 1 + acceleration/energy drift too large 3.86362598259168 + 18.9665737540073 split increased to 2 itime 832073 + itsplit 1 + acceleration/energy drift too large 5.29343029054812 + 11.9253273919351 split increased to 2 itime 832422 + itsplit 1 + acceleration/energy drift too large 3.58911267676498 + 18.3913323849232 split increased to 2 itime 832426 + itsplit 1 + acceleration/energy drift too large 6.46911405143390 + 10.9485787144246 split increased to 2 itime 832526 + itsplit 1 + acceleration/energy drift too large 5.34677354420481 + 16.1428135276228 split increased to 2 itime 833046 + itsplit 1 + acceleration/energy drift too large 3.13007510669969 + 12.9940345438727 split increased to 2 itime 833084 + itsplit 1 + acceleration/energy drift too large 5.67799924605974 + 11.9998530751791 split increased to 2 itime 833311 + itsplit 1 + acceleration/energy drift too large 4.91393433442298 + 27.9626092218705 split increased to 2 itime 833325 + itsplit 1 + acceleration/energy drift too large 3.89905090542928 + 12.1054139717919 split increased to 2 itime 833739 + itsplit 1 + acceleration/energy drift too large 5.21891789626163 + 32.7602649268863 split increased to 2 itime 836538 + itsplit 1 + acceleration/energy drift too large 10.6902342446822 + 47.9011202017826 split increased to 2 itime 836591 + itsplit 1 + acceleration/energy drift too large 2.42036537499592 + 10.2034024301907 split increased to 4 itime 836591 + itsplit 2 + acceleration/energy drift too large 9.93735172653424 + 49.2006282249279 split increased to 2 itime 836710 + itsplit 1 + acceleration/energy drift too large 7.25829230582776 + 20.2255999835380 split increased to 2 itime 837783 + itsplit 1 + acceleration/energy drift too large 5.87340631608648 + 17.6134713940018 split increased to 2 itime 837797 + itsplit 1 + acceleration/energy drift too large 3.07157454907385 + 12.6342290938095 split increased to 2 itime 838081 + itsplit 1 + acceleration/energy drift too large 3.33004323666158 + 15.3071270214975 split increased to 2 itime 838138 + itsplit 1 + acceleration/energy drift too large 3.02599544364123 + 10.3776297274541 split increased to 2 itime 838150 + itsplit 1 + acceleration/energy drift too large 4.11310677172541 + 10.0454004103236 split increased to 2 itime 838413 + itsplit 1 + acceleration/energy drift too large 3.00686326453522 + 18.2151246361076 split increased to 2 itime 838853 + itsplit 1 + acceleration/energy drift too large 2.59281408025872 + 14.3491544663939 split increased to 2 itime 838932 + itsplit 1 + acceleration/energy drift too large 4.55871212570424 + 20.9442789103628 split increased to 2 itime 839162 + itsplit 1 + acceleration/energy drift too large 22.7703307766132 + 155.250286306442 split increased to 2 itime 839760 + itsplit 1 + acceleration/energy drift too large 5.74639797860061 + 17.8591388972953 split increased to 2 itime 840601 + itsplit 1 + acceleration/energy drift too large 4.33648471905949 + 14.8377202933627 split increased to 2 itime 841420 + itsplit 1 + acceleration/energy drift too large 4.27210190816618 + 10.9535897957527 split increased to 2 itime 841421 + itsplit 1 + acceleration/energy drift too large 4.17518719930822 + 18.2620320741612 split increased to 2 itime 842168 + itsplit 1 + acceleration/energy drift too large 3.76431455557225 + 11.2069367753845 split increased to 2 itime 843045 + itsplit 1 + acceleration/energy drift too large 3.84059328367655 + 12.1962923873353 split increased to 2 itime 844236 + itsplit 1 + acceleration/energy drift too large 3.37423328802401 + 14.1537079729845 split increased to 2 itime 845151 + itsplit 1 + acceleration/energy drift too large 6.37997576727992 + 14.8140182062115 split increased to 2 itime 845231 + itsplit 1 + acceleration/energy drift too large 2.75173137339601 + 15.3576769474799 split increased to 4 itime 845231 + itsplit 1 + acceleration/energy drift too large 3.30690889382086 + 12.4794083845665 split increased to 2 itime 845358 + itsplit 1 + acceleration/energy drift too large 5.52844414233726 + 12.6280371215871 split increased to 2 itime 846210 + itsplit 1 + acceleration/energy drift too large 3.44060950342385 + 24.3971498517340 split increased to 2 itime 846578 + itsplit 1 + acceleration/energy drift too large 5.02997740946899 + 27.0097181104855 split increased to 2 itime 849452 + itsplit 1 + acceleration/energy drift too large 3.78341309587235 + 14.0924849055141 split increased to 2 itime 849478 + itsplit 1 + acceleration/energy drift too large 4.38383624229968 + 11.2634314300543 split increased to 2 itime 850814 + itsplit 1 + acceleration/energy drift too large 4.48127199047743 + 11.4556103378087 split increased to 2 itime 851445 + itsplit 1 + acceleration/energy drift too large 2.08365562455608 + 14.2313204310493 split increased to 2 itime 852265 + itsplit 1 + acceleration/energy drift too large 4.73199910816672 + 16.3349991372543 split increased to 2 itime 853340 + itsplit 1 + acceleration/energy drift too large 2.22471384557357 + 15.9006607752105 split increased to 2 itime 853341 + itsplit 1 + acceleration/energy drift too large 6.42780437626791 + 10.6923796710586 split increased to 2 itime 854182 + itsplit 1 + acceleration/energy drift too large 3.35403998490749 + 11.6579493682963 split increased to 2 itime 854501 + itsplit 1 + acceleration/energy drift too large 3.54806266419126 + 10.5522924230105 split increased to 2 itime 855115 + itsplit 1 + acceleration/energy drift too large 2.12751253626350 + 10.3442666189743 split increased to 2 itime 855460 + itsplit 1 + acceleration/energy drift too large 4.72387743947226 + 18.5341437349954 split increased to 2 itime 855538 + itsplit 1 + acceleration/energy drift too large 6.33362587875889 + 25.0479750557532 split increased to 2 itime 856065 + itsplit 1 + acceleration/energy drift too large 7.62982526829507 + 48.0931321289541 split increased to 2 itime 857265 + itsplit 1 + acceleration/energy drift too large 6.64749747331852 + 14.5801674405847 split increased to 2 itime 858430 + itsplit 1 + acceleration/energy drift too large 9.65976425594009 + 44.6900999765113 split increased to 2 itime 859206 + itsplit 1 + acceleration/energy drift too large 2.78189723029960 + 16.8400162799309 split increased to 2 itime 859207 + itsplit 1 + acceleration/energy drift too large 4.21063964872795 + 10.2973051866148 split increased to 2 itime 859568 + itsplit 1 + acceleration/energy drift too large 7.50766428848925 + 31.8986652394713 split increased to 2 itime 859633 + itsplit 1 + acceleration/energy drift too large 6.98491053716274 + 27.3840477773588 split increased to 2 itime 859857 + itsplit 1 + acceleration/energy drift too large 5.62230658623204 + 29.3238800573161 split increased to 2 itime 859858 + itsplit 1 + acceleration/energy drift too large 3.44326749857946 + 10.0827761276668 split increased to 2 itime 859870 + itsplit 1 + acceleration/energy drift too large 5.49016246633162 + 16.8895754466836 split increased to 2 itime 860301 + itsplit 1 + acceleration/energy drift too large 5.14215105137968 + 27.1551792183916 split increased to 2 itime 860505 + itsplit 1 + acceleration/energy drift too large 7.84002543188811 + 26.3165775088635 split increased to 2 itime 861641 + itsplit 1 + acceleration/energy drift too large 5.81556988267601 + 15.7348903138250 split increased to 2 itime 861735 + itsplit 1 + acceleration/energy drift too large 5.48279366238117 + 16.8373081474008 split increased to 2 itime 862106 + itsplit 1 + acceleration/energy drift too large 3.47872641645371 + 14.9462795195298 split increased to 2 itime 862107 + itsplit 1 + acceleration/energy drift too large 8.76389518391266 + 35.7939029523914 split increased to 2 itime 862390 + itsplit 1 + acceleration/energy drift too large 8.12680905679545 + 14.7218921541763 split increased to 2 itime 864361 + itsplit 1 + acceleration/energy drift too large 4.78244905143420 + 14.7294898331148 split increased to 2 itime 866285 + itsplit 1 + acceleration/energy drift too large 4.06577866606105 + 19.3399328409511 split increased to 2 itime 866287 + itsplit 1 + acceleration/energy drift too large 3.72202619020568 + 10.8589319092914 split increased to 2 itime 866312 + itsplit 1 + acceleration/energy drift too large 9.12654832113363 + 20.2759725198040 split increased to 2 itime 867347 + itsplit 1 + acceleration/energy drift too large 11.8319260802330 + 65.3533728459739 split increased to 2 itime 867424 + itsplit 1 + acceleration/energy drift too large 2.40900106732543 + 11.4770053225514 split increased to 4 itime 867424 + itsplit 2 + acceleration/energy drift too large 5.74434782496853 + 14.6562396569623 split increased to 2 itime 867664 + itsplit 1 + acceleration/energy drift too large 2.61334153684713 + 19.0065838475372 split increased to 2 itime 869007 + itsplit 1 + acceleration/energy drift too large 6.31622132355828 + 16.0457952754759 split increased to 2 itime 869265 + itsplit 1 + acceleration/energy drift too large 2.64386817310514 + 16.3568423753609 split increased to 2 itime 870009 + itsplit 1 + acceleration/energy drift too large 6.13887467391801 + 15.6118734738399 split increased to 2 itime 870328 + itsplit 1 + acceleration/energy drift too large 6.97458739416752 + 16.2204447653725 split increased to 2 itime 871092 + itsplit 1 + acceleration/energy drift too large 4.82214105055780 + 14.2370382580815 split increased to 2 itime 871410 + itsplit 1 + acceleration/energy drift too large 9.81582030089224 + 45.2359941654225 split increased to 2 itime 872753 + itsplit 1 + acceleration/energy drift too large 3.19593388240125 + 15.3096914350188 split increased to 4 itime 872753 + itsplit 1 + acceleration/energy drift too large 20.4089017943756 + 140.315247650029 split increased to 2 itime 873817 + itsplit 1 + acceleration/energy drift too large 6.28777126911895 + 33.7561169765198 split increased to 2 itime 874133 + itsplit 1 + acceleration/energy drift too large 3.07095074742419 + 12.7750298397759 split increased to 2 itime 874506 + itsplit 1 + acceleration/energy drift too large 6.25628621956295 + 19.2854603676034 split increased to 2 itime 874599 + itsplit 1 + acceleration/energy drift too large 3.46561293558492 + 15.3249917578599 split increased to 2 itime 874982 + itsplit 1 + acceleration/energy drift too large 6.57317586965627 + 11.5218005902796 split increased to 2 itime 875443 + itsplit 1 + acceleration/energy drift too large 3.55311319570103 + 10.7799523478324 split increased to 2 itime 875822 + itsplit 1 + acceleration/energy drift too large 2.94844233139407 + 17.6634673531593 split increased to 2 itime 875861 + itsplit 1 + acceleration/energy drift too large 4.34466162447855 + 15.9178567899242 split increased to 2 itime 876098 + itsplit 1 + acceleration/energy drift too large 4.85977537154133 + 15.6825562374278 split increased to 2 itime 876378 + itsplit 1 + acceleration/energy drift too large 6.06988581102684 + 18.9067319498616 split increased to 2 itime 877254 + itsplit 1 + acceleration/energy drift too large 3.80455434627271 + 12.2670469560855 split increased to 2 itime 877701 + itsplit 1 + acceleration/energy drift too large 9.27399663183968 + 44.6017176956338 split increased to 2 itime 877848 + itsplit 1 + acceleration/energy drift too large 5.95178241197323 + 20.2411507139078 split increased to 2 itime 878070 + itsplit 1 + acceleration/energy drift too large 2.28355278929233 + 14.1182266424845 split increased to 2 itime 878861 + itsplit 1 + acceleration/energy drift too large 3.39411007629379 + 10.6089237083816 split increased to 2 itime 879165 + itsplit 1 + acceleration/energy drift too large 2.60811101916496 + 16.9423874634181 split increased to 2 itime 879406 + itsplit 1 + acceleration/energy drift too large 7.23446118320701 + 23.9108765402330 split increased to 2 itime 879720 + itsplit 1 + acceleration/energy drift too large 4.16188935423262 + 19.9335271754320 split increased to 2 itime 880505 + itsplit 1 + acceleration/energy drift too large 5.43464900239005 + 12.9446171722551 split increased to 2 itime 881353 + itsplit 1 + acceleration/energy drift too large 5.22590189016173 + 12.6655498051910 split increased to 2 itime 881413 + itsplit 1 + acceleration/energy drift too large 4.02104816868662 + 12.0725825470579 split increased to 2 itime 881414 + itsplit 1 + acceleration/energy drift too large 2.95070770374725 + 11.3456547816209 split increased to 2 itime 881891 + itsplit 1 + acceleration/energy drift too large 4.33389286938974 + 13.0237956022265 split increased to 2 itime 881923 + itsplit 1 + acceleration/energy drift too large 4.27249961819908 + 28.7045859811406 split increased to 2 itime 882220 + itsplit 1 + acceleration/energy drift too large 4.02230917586440 + 15.3929608678017 split increased to 2 itime 882736 + itsplit 1 + acceleration/energy drift too large 22.3048690640108 + 141.210040223861 split increased to 2 itime 882848 + itsplit 1 + acceleration/energy drift too large 7.46467357376063 + 32.5201039194842 split increased to 2 itime 883361 + itsplit 1 + acceleration/energy drift too large 4.73400586566163 + 10.2422920345759 split increased to 2 itime 883623 + itsplit 1 + acceleration/energy drift too large 9.86727484236273 + 54.8417642799432 split increased to 2 itime 883816 + itsplit 1 + acceleration/energy drift too large 2.75298536382743 + 15.6946027778360 split increased to 4 itime 883816 + itsplit 2 + acceleration/energy drift too large 2.02745287968634 + 10.1902509626486 split increased to 2 itime 883866 + itsplit 1 + acceleration/energy drift too large 5.43091642111332 + 18.6518796588249 split increased to 2 itime 885090 + itsplit 1 + acceleration/energy drift too large 12.9897883909754 + 73.3031336833276 split increased to 2 itime 885450 + itsplit 1 + acceleration/energy drift too large 10.1241564796167 + 38.1911992816185 split increased to 2 itime 886069 + itsplit 1 + acceleration/energy drift too large 14.9614222839783 + 111.201702787257 split increased to 2 itime 886224 + itsplit 1 + acceleration/energy drift too large 3.61662703285307 + 24.9265828181981 split increased to 4 itime 886224 + itsplit 2 + acceleration/energy drift too large 5.54021407123418 + 32.6842289152597 split increased to 2 itime 886676 + itsplit 1 + acceleration/energy drift too large 2.41114358049599 + 15.6740878891178 split increased to 2 itime 886846 + itsplit 1 + acceleration/energy drift too large 3.62297450481573 + 10.6190157967797 split increased to 2 itime 887242 + itsplit 1 + acceleration/energy drift too large 3.04944358590397 + 10.5862117681117 split increased to 2 itime 887834 + itsplit 1 + acceleration/energy drift too large 3.05186585522071 + 13.2224019807402 split increased to 2 itime 887839 + itsplit 1 + acceleration/energy drift too large 6.97416477646783 + 28.8164578562106 split increased to 2 itime 888489 + itsplit 1 + acceleration/energy drift too large 12.2957957749184 + 67.2352591462219 split increased to 2 itime 889098 + itsplit 1 + acceleration/energy drift too large 4.73946998936330 + 13.3133559231921 split increased to 2 itime 890468 + itsplit 1 + acceleration/energy drift too large 3.87723408940694 + 20.6221684955999 split increased to 2 itime 890754 + itsplit 1 + acceleration/energy drift too large 4.22571538879020 + 15.5335518200016 split increased to 2 itime 890834 + itsplit 1 + acceleration/energy drift too large 5.04196135246858 + 10.8436012538227 split increased to 2 itime 891770 + itsplit 1 + acceleration/energy drift too large 13.9766942363977 + 96.3720180885149 split increased to 2 itime 891894 + itsplit 1 + acceleration/energy drift too large 3.16662926437455 + 21.2220517616868 split increased to 2 itime 891965 + itsplit 1 + acceleration/energy drift too large 2.68829943969485 + 10.7271738512522 split increased to 2 itime 892702 + itsplit 1 + acceleration/energy drift too large 4.24562229658201 + 10.8422908825979 split increased to 2 itime 895325 + itsplit 1 + acceleration/energy drift too large 2.96574302184780 + 21.9580061898105 split increased to 2 itime 895664 + itsplit 1 + acceleration/energy drift too large 6.75509689613738 + 24.6537749316004 split increased to 2 itime 896147 + itsplit 1 + acceleration/energy drift too large 6.48015438580461 + 11.1781893711043 split increased to 2 itime 896606 + itsplit 1 + acceleration/energy drift too large 4.83896925548373 + 14.1103452795979 split increased to 2 itime 896724 + itsplit 1 + acceleration/energy drift too large 3.85590624060273 + 11.4448339594761 split increased to 2 itime 896806 + itsplit 1 + acceleration/energy drift too large 5.19018970797689 + 36.4737388782292 split increased to 2 itime 896900 + itsplit 1 + acceleration/energy drift too large 3.16007573627340 + 11.3503297064243 split increased to 2 itime 897004 + itsplit 1 + acceleration/energy drift too large 9.55661426486497 + 24.4013320542715 split increased to 2 itime 897174 + itsplit 1 + acceleration/energy drift too large 3.89416665492704 + 13.5745270086422 split increased to 2 itime 897274 + itsplit 1 + acceleration/energy drift too large 4.99260576746903 + 11.1534275741503 split increased to 2 itime 897725 + itsplit 1 + acceleration/energy drift too large 4.49525647906713 + 18.5498725041672 split increased to 2 itime 898154 + itsplit 1 + acceleration/energy drift too large 3.57540998877952 + 15.6978941071722 split increased to 2 itime 898225 + itsplit 1 + acceleration/energy drift too large 5.61543987489763 + 20.8007862530816 split increased to 2 itime 900554 + itsplit 1 + acceleration/energy drift too large 7.01024134077714 + 13.2417630521956 split increased to 2 itime 900572 + itsplit 1 + acceleration/energy drift too large 3.40168700531993 + 25.5951115949877 split increased to 2 itime 900715 + itsplit 1 + acceleration/energy drift too large 5.21849435485539 + 12.9277588779567 split increased to 2 itime 901621 + itsplit 1 + acceleration/energy drift too large 9.97214692801300 + 41.3299414992723 split increased to 2 itime 901703 + itsplit 1 + acceleration/energy drift too large 2.90242634690474 + 17.4636554229317 split increased to 4 itime 901703 + itsplit 1 + acceleration/energy drift too large 5.69254207736629 + 13.9450233310455 split increased to 2 itime 902443 + itsplit 1 + acceleration/energy drift too large 5.76909582698769 + 16.1388956346387 split increased to 2 itime 902537 + itsplit 1 + acceleration/energy drift too large 4.47888647027905 + 21.5413346231792 split increased to 2 itime 903580 + itsplit 1 + acceleration/energy drift too large 5.99115709657184 + 14.6127354772643 split increased to 2 itime 905572 + itsplit 1 + acceleration/energy drift too large 7.08037860248564 + 16.8911080805738 split increased to 2 itime 905589 + itsplit 1 + acceleration/energy drift too large 3.84370717918783 + 14.2585924780181 split increased to 2 itime 905784 + itsplit 1 + acceleration/energy drift too large 5.39965317817858 + 13.2397104284612 split increased to 2 itime 906263 + itsplit 1 + acceleration/energy drift too large 4.75828817521347 + 18.4410880082900 split increased to 2 itime 906848 + itsplit 1 + acceleration/energy drift too large 5.08474661617454 + 22.1581659794703 split increased to 2 itime 907062 + itsplit 1 + acceleration/energy drift too large 4.30955209193890 + 13.2726288170106 split increased to 2 itime 907214 + itsplit 1 + acceleration/energy drift too large 5.87128504984490 + 34.0256656995715 split increased to 2 itime 907513 + itsplit 1 + acceleration/energy drift too large 4.86845138665968 + 27.7660985510040 split increased to 2 itime 908030 + itsplit 1 + acceleration/energy drift too large 6.83378031399122 + 19.4574398167294 split increased to 2 itime 908064 + itsplit 1 + acceleration/energy drift too large 4.91822520762324 + 13.8254866623316 split increased to 2 itime 908142 + itsplit 1 + acceleration/energy drift too large 5.09141696566892 + 10.6320871391354 split increased to 2 itime 908285 + itsplit 1 + acceleration/energy drift too large 1.83475499713995 + 10.4901330367905 split increased to 2 itime 909058 + itsplit 1 + acceleration/energy drift too large 2.71473455879108 + 16.3992705376906 split increased to 2 itime 912017 + itsplit 1 + acceleration/energy drift too large 3.62757306954189 + 14.9007740974227 split increased to 2 itime 912025 + itsplit 1 + acceleration/energy drift too large 4.17125244314685 + 11.4795585841461 split increased to 2 itime 912424 + itsplit 1 + acceleration/energy drift too large 11.1703371915284 + 52.3096068352030 split increased to 2 itime 913189 + itsplit 1 + acceleration/energy drift too large 10.9786239743925 + 59.0506084567307 split increased to 2 itime 913252 + itsplit 1 + acceleration/energy drift too large 5.64824070413265 + 15.0527663253771 split increased to 2 itime 913689 + itsplit 1 + acceleration/energy drift too large 4.36751559342788 + 26.6733175375584 split increased to 2 itime 913739 + itsplit 1 + acceleration/energy drift too large 4.51712785132877 + 14.7443279821053 split increased to 2 itime 913925 + itsplit 1 + acceleration/energy drift too large 5.16770908124365 + 25.3571309649337 split increased to 2 itime 913972 + itsplit 1 + acceleration/energy drift too large 8.29475293687937 + 12.6630183724986 split increased to 2 itime 914052 + itsplit 1 + acceleration/energy drift too large 6.06380338544733 + 16.7289143902997 split increased to 2 itime 914612 + itsplit 1 + acceleration/energy drift too large 5.60761029718697 + 10.9626586971557 split increased to 2 itime 914635 + itsplit 1 + acceleration/energy drift too large 6.58200512077514 + 11.3031306106206 split increased to 2 itime 914825 + itsplit 1 + acceleration/energy drift too large 3.27188809477631 + 12.7655269809962 split increased to 2 itime 916980 + itsplit 1 + acceleration/energy drift too large 5.33484196663197 + 10.0075196572658 split increased to 2 itime 917121 + itsplit 1 + acceleration/energy drift too large 6.10041249695914 + 13.7294962635343 split increased to 2 itime 919244 + itsplit 1 + acceleration/energy drift too large 5.23535442751902 + 18.6657719104186 split increased to 2 itime 919339 + itsplit 1 + acceleration/energy drift too large 6.76584364629267 + 45.9593822466888 split increased to 2 itime 920433 + itsplit 1 + acceleration/energy drift too large 5.40878355488688 + 27.4286161417126 split increased to 2 itime 922972 + itsplit 1 + acceleration/energy drift too large 6.82573603576337 + 22.9142077461191 split increased to 2 itime 923323 + itsplit 1 + acceleration/energy drift too large 2.84648027895619 + 16.3022651932267 split increased to 2 itime 923465 + itsplit 1 + acceleration/energy drift too large 2.65222142870405 + 10.1097176509739 split increased to 2 itime 924157 + itsplit 1 + acceleration/energy drift too large 2.95840664685764 + 13.5786141104046 split increased to 2 itime 924245 + itsplit 1 + acceleration/energy drift too large 5.58535198140755 + 34.4272462006418 split increased to 2 itime 924392 + itsplit 1 + acceleration/energy drift too large 1.73088095394008 + 12.1348978885871 split increased to 4 itime 924392 + itsplit 1 + acceleration/energy drift too large 4.76603452247178 + 30.4307108872261 split increased to 2 itime 924964 + itsplit 1 + acceleration/energy drift too large 2.16810286660155 + 11.1123972631811 split increased to 2 itime 925845 + itsplit 1 + acceleration/energy drift too large 3.82771109710264 + 15.3132206078407 split increased to 2 itime 926097 + itsplit 1 + acceleration/energy drift too large 5.03754523304634 + 31.2804225197677 split increased to 2 itime 926320 + itsplit 1 + acceleration/energy drift too large 4.71192328206749 + 14.2283822717549 split increased to 2 itime 926485 + itsplit 1 + acceleration/energy drift too large 11.6589199842268 + 44.1949970046371 split increased to 2 itime 927019 + itsplit 1 + acceleration/energy drift too large 4.07474172754623 + 20.3993894309255 split increased to 2 itime 927026 + itsplit 1 + acceleration/energy drift too large 4.61321870754170 + 17.7465895250234 split increased to 2 itime 927375 + itsplit 1 + acceleration/energy drift too large 11.9297240947391 + 52.5581985659810 split increased to 2 itime 927864 + itsplit 1 + acceleration/energy drift too large 6.93961091854193 + 14.7197064009959 split increased to 2 itime 927889 + itsplit 1 + acceleration/energy drift too large 6.28637848430068 + 23.0076675059617 split increased to 2 itime 928481 + itsplit 1 + acceleration/energy drift too large 3.19771967154857 + 10.7322938091451 split increased to 2 itime 928622 + itsplit 1 + acceleration/energy drift too large 5.49552089434141 + 25.5107166192672 split increased to 2 itime 929488 + itsplit 1 + acceleration/energy drift too large 8.20523673693268 + 16.8296358562156 split increased to 2 itime 929553 + itsplit 1 + acceleration/energy drift too large 5.02660042515532 + 28.2812340124901 split increased to 2 itime 929837 + itsplit 1 + acceleration/energy drift too large 4.36517391654195 + 18.2282296327253 split increased to 2 itime 929911 + itsplit 1 + acceleration/energy drift too large 5.10570262178017 + 16.1585650596127 split increased to 2 itime 930644 + itsplit 1 + acceleration/energy drift too large 5.66452450971926 + 27.7012230868107 split increased to 2 itime 930928 + itsplit 1 + acceleration/energy drift too large 2.74163370636136 + 13.2313205383798 split increased to 2 itime 931786 + itsplit 1 + acceleration/energy drift too large 5.42357801230321 + 16.0746450978555 split increased to 2 itime 932229 + itsplit 1 + acceleration/energy drift too large 4.51630269133719 + 11.5316580119551 split increased to 2 itime 932837 + itsplit 1 + acceleration/energy drift too large 7.41968972200065 + 14.9925767715385 split increased to 2 itime 932897 + itsplit 1 + acceleration/energy drift too large 3.03109713245875 + 23.0968947967915 split increased to 2 itime 933608 + itsplit 1 + acceleration/energy drift too large 5.40664277844427 + 11.5832983865502 split increased to 2 itime 933798 + itsplit 1 + acceleration/energy drift too large 5.73348549905189 + 12.6296006721771 split increased to 2 itime 933892 + itsplit 1 + acceleration/energy drift too large 6.26277941767440 + 10.5439839868003 split increased to 2 itime 934003 + itsplit 1 + acceleration/energy drift too large 6.18619322529961 + 25.2670757650696 split increased to 2 itime 934287 + itsplit 1 + acceleration/energy drift too large 4.80180934711019 + 10.5535681784691 split increased to 2 itime 934302 + itsplit 1 + acceleration/energy drift too large 4.67185132453818 + 24.8306075693036 split increased to 2 itime 935023 + itsplit 1 + acceleration/energy drift too large 4.44763699319696 + 19.2788444959599 split increased to 2 itime 935172 + itsplit 1 + acceleration/energy drift too large 4.28896659031695 + 10.1868284736622 split increased to 2 itime 936497 + itsplit 1 + acceleration/energy drift too large 15.0597326605341 + 114.688356179462 split increased to 2 itime 937467 + itsplit 1 + acceleration/energy drift too large 3.28144798752132 + 23.3111909217304 split increased to 4 itime 937467 + itsplit 2 + acceleration/energy drift too large 3.61907403724869 + 14.7272057895918 split increased to 2 itime 938517 + itsplit 1 + acceleration/energy drift too large 4.51833601502936 + 19.7091564071577 split increased to 2 itime 938596 + itsplit 1 + acceleration/energy drift too large 4.37184470092517 + 18.0200531072772 split increased to 2 itime 938892 + itsplit 1 + acceleration/energy drift too large 6.13131663255920 + 41.5894628632257 split increased to 2 itime 939107 + itsplit 1 + acceleration/energy drift too large 5.64639807888526 + 13.5586680452023 split increased to 2 itime 939422 + itsplit 1 + acceleration/energy drift too large 6.83360585151269 + 20.9854469633690 split increased to 2 itime 940277 + itsplit 1 + acceleration/energy drift too large 3.67199505177549 + 15.2082560012043 split increased to 2 itime 940316 + itsplit 1 + acceleration/energy drift too large 3.07100841759202 + 24.2420124927272 split increased to 2 itime 940481 + itsplit 1 + acceleration/energy drift too large 3.94115246666035 + 10.1955320549044 split increased to 2 itime 940782 + itsplit 1 + acceleration/energy drift too large 6.84175714467971 + 28.6168465235229 split increased to 2 itime 941265 + itsplit 1 + acceleration/energy drift too large 5.03468612406819 + 24.9766125315576 split increased to 2 itime 941350 + itsplit 1 + acceleration/energy drift too large 4.93032444951624 + 17.7232446605990 split increased to 2 itime 941353 + itsplit 1 + acceleration/energy drift too large 5.03170872435241 + 26.1979557016203 split increased to 2 itime 941996 + itsplit 1 + acceleration/energy drift too large 4.99073471200534 + 14.5276993186830 split increased to 2 itime 942218 + itsplit 1 + acceleration/energy drift too large 5.85145837857087 + 13.4593061902437 split increased to 2 itime 943157 + itsplit 1 + acceleration/energy drift too large 5.10623699368060 + 13.2148648623373 split increased to 2 itime 943270 + itsplit 1 + acceleration/energy drift too large 4.56304156024417 + 10.0684557958266 split increased to 2 itime 943315 + itsplit 1 + acceleration/energy drift too large 6.71955448070945 + 47.8142681296201 split increased to 2 itime 945329 + itsplit 1 + acceleration/energy drift too large 10.8191156858093 + 57.6768437931037 split increased to 2 itime 946001 + itsplit 1 + acceleration/energy drift too large 2.67939238555260 + 15.0430975217105 split increased to 4 itime 946001 + itsplit 2 + acceleration/energy drift too large 3.87797208509807 + 11.1589941025806 split increased to 2 itime 947849 + itsplit 1 + acceleration/energy drift too large 5.27498234590499 + 31.1840350319851 split increased to 2 itime 948708 + itsplit 1 + acceleration/energy drift too large 4.23416682784661 + 12.8172845275629 split increased to 2 itime 949060 + itsplit 1 + acceleration/energy drift too large 10.2080465631443 + 48.9073286100118 split increased to 2 itime 949343 + itsplit 1 + acceleration/energy drift too large 5.71607951892818 + 22.7652772642030 split increased to 2 itime 949891 + itsplit 1 + acceleration/energy drift too large 10.7099880668905 + 42.2795212344551 split increased to 2 itime 950561 + itsplit 1 + acceleration/energy drift too large 6.62709000205116 + 15.5952515104074 split increased to 2 itime 951054 + itsplit 1 + acceleration/energy drift too large 6.29148078166584 + 23.4620745050332 split increased to 2 itime 951554 + itsplit 1 + acceleration/energy drift too large 5.17631473322868 + 21.3296821172174 split increased to 2 itime 951839 + itsplit 1 + acceleration/energy drift too large 4.29588200301436 + 27.9869274158748 split increased to 2 itime 951840 + itsplit 1 + acceleration/energy drift too large 5.86364886405567 + 21.0182014887152 split increased to 2 itime 952544 + itsplit 1 + acceleration/energy drift too large 3.75337024106420 + 14.0628134483984 split increased to 2 itime 952656 + itsplit 1 + acceleration/energy drift too large 7.41776913706127 + 49.8290604994915 split increased to 2 itime 952779 + itsplit 1 + acceleration/energy drift too large 3.36272420236353 + 12.3913378817309 split increased to 2 itime 952904 + itsplit 1 + acceleration/energy drift too large 12.6419653629702 + 67.0148004581953 split increased to 2 itime 953273 + itsplit 1 + acceleration/energy drift too large 4.42933239440232 + 19.4537811643935 split increased to 2 itime 953300 + itsplit 1 + acceleration/energy drift too large 3.82726136718659 + 11.1775037481867 split increased to 2 itime 953526 + itsplit 1 + acceleration/energy drift too large 4.78024712739504 + 10.3241704290959 split increased to 2 itime 953604 + itsplit 1 + acceleration/energy drift too large 3.25879633146877 + 11.2280115170183 split increased to 2 itime 953608 + itsplit 1 + acceleration/energy drift too large 2.58763328684212 + 12.4702005479230 split increased to 2 itime 953616 + itsplit 1 + acceleration/energy drift too large 4.62977173834471 + 10.5651034082517 split increased to 2 itime 953618 + itsplit 1 + acceleration/energy drift too large 3.22625939207407 + 18.3546366915947 split increased to 2 itime 953619 + itsplit 1 + acceleration/energy drift too large 3.86159605261151 + 12.8918298329023 split increased to 2 itime 953628 + itsplit 1 + acceleration/energy drift too large 2.51959274233403 + 10.6791246014300 split increased to 2 itime 953629 + itsplit 1 + acceleration/energy drift too large 3.77429422261729 + 10.7081176269045 split increased to 2 itime 953640 + itsplit 1 + acceleration/energy drift too large 3.77626030603909 + 11.2146813144797 split increased to 2 itime 953644 + itsplit 1 + acceleration/energy drift too large 2.56094599969486 + 16.1953853569594 split increased to 2 itime 953648 + itsplit 1 + acceleration/energy drift too large 5.82978123765190 + 20.7445877922290 split increased to 2 itime 953649 + itsplit 1 + acceleration/energy drift too large 4.71049855358687 + 15.1858761474604 split increased to 2 itime 953651 + itsplit 1 + acceleration/energy drift too large 3.19927691744605 + 10.3828415241028 split increased to 2 itime 953701 + itsplit 1 + acceleration/energy drift too large 6.68834880657555 + 13.2743345428160 split increased to 2 itime 953707 + itsplit 1 + acceleration/energy drift too large 3.69710355025133 + 15.1202378116704 split increased to 2 itime 953717 + itsplit 1 + acceleration/energy drift too large 2.35339845518307 + 14.4518520723165 split increased to 2 itime 953719 + itsplit 1 + acceleration/energy drift too large 5.23475112010416 + 12.2995489611263 split increased to 2 itime 953720 + itsplit 1 + acceleration/energy drift too large 2.79041894416795 + 10.0857613522233 split increased to 2 itime 953725 + itsplit 1 + acceleration/energy drift too large 5.06230631692853 + 13.9303523090146 split increased to 2 itime 953727 + itsplit 1 + acceleration/energy drift too large 5.68012494013097 + 17.2040986166478 split increased to 2 itime 953728 + itsplit 1 + acceleration/energy drift too large 1.32175504704203 + 12.0847314912140 split increased to 2 itime 953731 + itsplit 1 + acceleration/energy drift too large 7.54041249577977 + 21.4276935719931 split increased to 2 itime 953732 + itsplit 1 + acceleration/energy drift too large 5.68094802871093 + 14.8626735557322 split increased to 2 itime 953734 + itsplit 1 + acceleration/energy drift too large 5.08646082367582 + 10.1024886048955 split increased to 2 itime 953736 + itsplit 1 + acceleration/energy drift too large 3.45061535447697 + 10.5154403387880 split increased to 2 itime 953742 + itsplit 1 + acceleration/energy drift too large 5.62179276508262 + 17.4729892595530 split increased to 2 itime 954383 + itsplit 1 + acceleration/energy drift too large 3.96342215408255 + 10.9201084294400 split increased to 2 itime 954445 + itsplit 1 + acceleration/energy drift too large 5.03320714956050 + 15.3106362338975 split increased to 2 itime 954588 + itsplit 1 + acceleration/energy drift too large 7.01836754866876 + 18.4847089003428 split increased to 2 itime 954863 + itsplit 1 + acceleration/energy drift too large 3.49761001024695 + 11.5529670583175 split increased to 2 itime 954894 + itsplit 1 + acceleration/energy drift too large 4.64742794847271 + 25.1787215088931 split increased to 2 itime 955186 + itsplit 1 + acceleration/energy drift too large 3.55947551909399 + 11.7959326640977 split increased to 2 itime 956057 + itsplit 1 + acceleration/energy drift too large 3.46207928991391 + 10.5005269935602 split increased to 2 itime 956169 + itsplit 1 + acceleration/energy drift too large 6.05427435811362 + 18.9902356365718 split increased to 2 itime 956872 + itsplit 1 + acceleration/energy drift too large 14.9887696344529 + 94.2925560899091 split increased to 2 itime 957428 + itsplit 1 + acceleration/energy drift too large 3.42907286648139 + 20.8378263491393 split increased to 4 itime 957428 + itsplit 2 + acceleration/energy drift too large 5.12833314189223 + 18.9820541174192 split increased to 2 itime 958153 + itsplit 1 + acceleration/energy drift too large 10.6220165461639 + 48.8944631298751 split increased to 2 itime 958988 + itsplit 1 + acceleration/energy drift too large 3.40728401857364 + 10.7797935455515 split increased to 2 itime 959084 + itsplit 1 + acceleration/energy drift too large 9.77083983682909 + 49.7396564508762 split increased to 2 itime 959733 + itsplit 1 + acceleration/energy drift too large 4.82468331162501 + 23.3296646003787 split increased to 2 itime 960546 + itsplit 1 + acceleration/energy drift too large 9.35772839131262 + 30.6721901178579 split increased to 2 itime 960725 + itsplit 1 + acceleration/energy drift too large 2.69656691624815 + 13.4739187897288 split increased to 2 itime 961129 + itsplit 1 + acceleration/energy drift too large 4.78206634708768 + 13.3216479890641 split increased to 2 itime 962359 + itsplit 1 + acceleration/energy drift too large 12.0311357646585 + 75.5878512584267 split increased to 2 itime 963299 + itsplit 1 + acceleration/energy drift too large 4.40164276214589 + 13.9204959370720 split increased to 2 itime 963330 + itsplit 1 + acceleration/energy drift too large 4.94959627004341 + 16.3214419529084 split increased to 2 itime 963692 + itsplit 1 + acceleration/energy drift too large 7.72040089384859 + 41.5228576568228 split increased to 2 itime 963937 + itsplit 1 + acceleration/energy drift too large 8.96011808071301 + 26.5015141084135 split increased to 2 itime 965516 + itsplit 1 + acceleration/energy drift too large 3.69940287883028 + 18.1635006172321 split increased to 2 itime 965627 + itsplit 1 + acceleration/energy drift too large 6.75828584522145 + 17.9617285771506 split increased to 2 itime 965702 + itsplit 1 + acceleration/energy drift too large 9.13910799291014 + 24.8706185923826 split increased to 2 itime 965806 + itsplit 1 + acceleration/energy drift too large 4.49052624195663 + 10.0873639485524 split increased to 2 itime 966120 + itsplit 1 + acceleration/energy drift too large 3.42650126685897 + 11.9250471979270 split increased to 2 itime 966245 + itsplit 1 + acceleration/energy drift too large 4.39002119371415 + 10.0257259722665 split increased to 2 itime 966418 + itsplit 1 + acceleration/energy drift too large 3.36778629570506 + 10.9209902785258 split increased to 2 itime 966441 + itsplit 1 + acceleration/energy drift too large 3.03661507801495 + 13.8817341322029 split increased to 2 itime 966647 + itsplit 1 + acceleration/energy drift too large 3.97860666478898 + 12.2377907620587 split increased to 2 itime 967342 + itsplit 1 + acceleration/energy drift too large 4.97427391697248 + 11.1453332589718 split increased to 2 itime 968146 + itsplit 1 + acceleration/energy drift too large 6.23170757538847 + 40.2764114680374 split increased to 2 itime 968283 + itsplit 1 + acceleration/energy drift too large 3.56504542131255 + 16.2330197138641 split increased to 2 itime 968575 + itsplit 1 + acceleration/energy drift too large 4.29445556525239 + 21.2796032026784 split increased to 2 itime 968740 + itsplit 1 + acceleration/energy drift too large 4.18147921327766 + 19.5811928043184 split increased to 2 itime 969157 + itsplit 1 + acceleration/energy drift too large 6.61912653216717 + 13.8798203605961 split increased to 2 itime 970638 + itsplit 1 + acceleration/energy drift too large 2.49300267992459 + 21.2881229790345 split increased to 2 itime 971312 + itsplit 1 + acceleration/energy drift too large 3.11448713345647 + 11.2611405444332 split increased to 2 itime 971551 + itsplit 1 + acceleration/energy drift too large 4.29048305637696 + 27.3504603935229 split increased to 2 itime 971725 + itsplit 1 + acceleration/energy drift too large 3.91597219880243 + 11.8344305722242 split increased to 2 itime 971883 + itsplit 1 + acceleration/energy drift too large 12.3801746793882 + 116.309750645597 split increased to 2 itime 972551 + itsplit 1 + acceleration/energy drift too large 3.18360393840563 + 13.1335048143659 split increased to 2 itime 972556 + itsplit 1 + acceleration/energy drift too large 3.77469278057268 + 10.4435627221266 split increased to 2 itime 972563 + itsplit 1 + acceleration/energy drift too large 4.60535716802542 + 23.6402491216433 split increased to 2 itime 973020 + itsplit 1 + acceleration/energy drift too large 5.83880572457277 + 13.8071613737756 split increased to 2 itime 973161 + itsplit 1 + acceleration/energy drift too large 7.09884080084100 + 26.5582840760461 split increased to 2 itime 973777 + itsplit 1 + acceleration/energy drift too large 5.26220149060932 + 11.5505774271914 split increased to 2 itime 974464 + itsplit 1 + acceleration/energy drift too large 5.51383247586361 + 26.3324046573712 split increased to 2 itime 974764 + itsplit 1 + acceleration/energy drift too large 7.28975175987987 + 29.6814034902571 split increased to 2 itime 974935 + itsplit 1 + acceleration/energy drift too large 6.09032706907882 + 25.4563446740635 split increased to 2 itime 975471 + itsplit 1 + acceleration/energy drift too large 5.72827850493106 + 15.5284956255230 split increased to 2 itime 975905 + itsplit 1 + acceleration/energy drift too large 10.7087107559963 + 39.3095750287202 split increased to 2 itime 975934 + itsplit 1 + acceleration/energy drift too large 3.38672396784408 + 12.9864328400264 split increased to 2 itime 977024 + itsplit 1 + acceleration/energy drift too large 6.49952564585289 + 26.2711571137681 split increased to 2 itime 977579 + itsplit 1 + acceleration/energy drift too large 4.94111695764067 + 24.6609782452901 split increased to 2 itime 977612 + itsplit 1 + acceleration/energy drift too large 5.01044757564954 + 17.0485742974802 split increased to 2 itime 977660 + itsplit 1 + acceleration/energy drift too large 2.58393042255112 + 11.7403961476492 split increased to 2 itime 977987 + itsplit 1 + acceleration/energy drift too large 11.5162009166858 + 57.5400303778779 split increased to 2 itime 978967 + itsplit 1 + acceleration/energy drift too large 2.65260748152240 + 12.8463185601386 split increased to 4 itime 978967 + itsplit 2 + acceleration/energy drift too large 7.57658914820690 + 20.6246330589748 split increased to 2 itime 979058 + itsplit 1 + acceleration/energy drift too large 3.06118631108690 + 20.6433278814677 split increased to 2 itime 979431 + itsplit 1 + acceleration/energy drift too large 10.0853500684797 + 40.4306256969316 split increased to 2 itime 979456 + itsplit 1 + acceleration/energy drift too large 6.29824985592860 + 38.8857140668206 split increased to 2 itime 980223 + itsplit 1 + acceleration/energy drift too large 3.79510164338725 + 10.5652693250570 split increased to 2 itime 980353 + itsplit 1 + acceleration/energy drift too large 2.90856803698756 + 10.5898101603339 split increased to 2 itime 980356 + itsplit 1 + acceleration/energy drift too large 8.88692232800906 + 22.7117629355723 split increased to 2 itime 980479 + itsplit 1 + acceleration/energy drift too large 3.72670578660431 + 10.1033357188502 split increased to 2 itime 980497 + itsplit 1 + acceleration/energy drift too large 4.53703006115816 + 25.5608782432440 split increased to 2 itime 981412 + itsplit 1 + acceleration/energy drift too large 4.47620412043440 + 12.9541071899850 split increased to 2 itime 982136 + itsplit 1 + acceleration/energy drift too large 5.92512486361056 + 20.1348060832255 split increased to 2 itime 982287 + itsplit 1 + acceleration/energy drift too large 3.30173976437087 + 20.7234823629822 split increased to 2 itime 982348 + itsplit 1 + acceleration/energy drift too large 6.48359559836742 + 26.0824676506465 split increased to 2 itime 983265 + itsplit 1 + acceleration/energy drift too large 2.62836419842070 + 13.4409177657906 split increased to 2 itime 985073 + itsplit 1 + acceleration/energy drift too large 5.11545361204526 + 18.0266079893914 split increased to 2 itime 986143 + itsplit 1 + acceleration/energy drift too large 3.21525010889753 + 13.4455739276649 split increased to 2 itime 986153 + itsplit 1 + acceleration/energy drift too large 6.91003460083941 + 15.0038948440852 split increased to 2 itime 986198 + itsplit 1 + acceleration/energy drift too large 12.6439264129383 + 62.8903449361757 split increased to 2 itime 986705 + itsplit 1 + acceleration/energy drift too large 14.4432156623468 + 77.0825764871690 split increased to 2 itime 987376 + itsplit 1 + acceleration/energy drift too large 3.82508059478717 + 16.4019046029336 split increased to 2 itime 987557 + itsplit 1 + acceleration/energy drift too large 4.95706670605025 + 19.7659362721483 split increased to 2 itime 987604 + itsplit 1 + acceleration/energy drift too large 7.04835109210099 + 26.7610636930523 split increased to 2 itime 987680 + itsplit 1 + acceleration/energy drift too large 5.44374203827777 + 26.1889382708692 split increased to 2 itime 988002 + itsplit 1 + acceleration/energy drift too large 9.57950959828056 + 43.1659857193205 split increased to 2 itime 988326 + itsplit 1 + acceleration/energy drift too large 2.33994692746682 + 11.3496051816850 split increased to 4 itime 988326 + itsplit 1 + acceleration/energy drift too large 10.4592534410945 + 50.3440972587007 split increased to 2 itime 988382 + itsplit 1 + acceleration/energy drift too large 5.32644841154277 + 10.5305867558581 split increased to 2 itime 988505 + itsplit 1 + acceleration/energy drift too large 6.49538238640405 + 44.0691604767824 split increased to 2 itime 988644 + itsplit 1 + acceleration/energy drift too large 1.55051701314250 + 10.1499122395574 split increased to 4 itime 988644 + itsplit 2 + acceleration/energy drift too large 3.86031966433304 + 10.9115035814326 split increased to 2 itime 989828 + itsplit 1 + acceleration/energy drift too large 3.94881043178272 + 10.2780950820649 split increased to 2 itime 990046 + itsplit 1 + acceleration/energy drift too large 7.77287207582212 + 26.9299887786207 split increased to 2 itime 990667 + itsplit 1 + acceleration/energy drift too large 6.67493346609462 + 23.7163824758260 split increased to 2 itime 990966 + itsplit 1 + acceleration/energy drift too large 5.21332080745941 + 16.8084623439834 split increased to 2 itime 991825 + itsplit 1 + acceleration/energy drift too large 2.42459362677209 + 16.1407486583199 split increased to 2 itime 991919 + itsplit 1 + acceleration/energy drift too large 3.73133017284873 + 12.8832794861187 split increased to 2 itime 992266 + itsplit 1 + acceleration/energy drift too large 4.84685472107963 + 15.0062064487150 split increased to 2 itime 992909 + itsplit 1 + acceleration/energy drift too large 5.93666424403576 + 26.6407640798018 split increased to 2 itime 993077 + itsplit 1 + acceleration/energy drift too large 3.19486245891067 + 13.0474539584393 split increased to 2 itime 993515 + itsplit 1 + acceleration/energy drift too large 2.59572205958586 + 11.0085877960383 split increased to 2 itime 993923 + itsplit 1 + acceleration/energy drift too large 4.49614096535353 + 12.4119177428042 split increased to 2 itime 994244 + itsplit 1 + acceleration/energy drift too large 6.51127842506154 + 25.5960052930366 split increased to 2 itime 994473 + itsplit 1 + acceleration/energy drift too large 2.59426332561660 + 13.5879516856779 split increased to 2 itime 994908 + itsplit 1 + acceleration/energy drift too large 2.36540941396817 + 10.3298036445953 split increased to 2 itime 994909 + itsplit 1 + acceleration/energy drift too large 5.82537222573329 + 14.4767892274637 split increased to 2 itime 995326 + itsplit 1 + acceleration/energy drift too large 3.88171011072722 + 11.4588702883201 split increased to 2 itime 996805 + itsplit 1 + acceleration/energy drift too large 10.0236555671766 + 63.3851972282752 split increased to 2 itime 996918 + itsplit 1 + acceleration/energy drift too large 7.42163610194143 + 25.3089457579591 split increased to 2 itime 997284 + itsplit 1 + acceleration/energy drift too large 2.41478535034672 + 16.5646465087186 split increased to 2 itime 998881 + itsplit 1 + acceleration/energy drift too large 3.22544200836364 + 10.2601511194682 split increased to 2 itime 999289 + itsplit 1 + acceleration/energy drift too large 14.2037807331880 + 63.9400311797514 split increased to 2 itime 999330 + itsplit 1 + acceleration/energy drift too large 5.18727631568248 + 21.7470934169429 split increased to 2 itime 999838 + itsplit 1 + acceleration/energy drift too large 4.39122835999068 + 12.6114594691315 split increased to 2 itime 926833 + itsplit 1 + acceleration/energy drift too large 4.52623541767845 + 28.2235725437341 split increased to 2 itime 926838 + itsplit 1 + acceleration/energy drift too large 2.50533992963225 + 11.9450532505909 split increased to 2 itime 926839 + itsplit 1 + acceleration/energy drift too large 6.06698834550049 + 53.7967319911978 split increased to 2 itime 926933 + itsplit 1 + acceleration/energy drift too large 3.56712654863404 + 16.9711447045979 split increased to 2 itime 927541 + itsplit 1 + acceleration/energy drift too large 4.06369181849142 + 12.7978221816790 split increased to 2 itime 927548 + itsplit 1 + acceleration/energy drift too large 2.16995863231791 + 16.0073544150510 split increased to 4 itime 927548 + itsplit 2 + acceleration/energy drift too large 10.3679382336454 + 62.6998451329071 split increased to 2 itime 927633 + itsplit 1 + acceleration/energy drift too large 3.50167090687015 + 20.1828644829237 split increased to 4 itime 927633 + itsplit 1 + acceleration/energy drift too large 2.83246379687096 + 11.6091190449715 split increased to 2 itime 928086 + itsplit 1 + acceleration/energy drift too large 3.15490250189633 + 13.3888721122643 split increased to 2 itime 928145 + itsplit 1 + acceleration/energy drift too large 6.30369460480248 + 30.6151453489486 split increased to 2 itime 928256 + itsplit 1 + acceleration/energy drift too large 3.66357424759070 + 20.1766918471081 split increased to 2 itime 928435 + itsplit 1 + acceleration/energy drift too large 4.00212730424487 + 22.9983400886549 split increased to 2 itime 928462 + itsplit 1 + acceleration/energy drift too large 5.21553180005063 + 16.5341763445892 split increased to 2 itime 928526 + itsplit 1 + acceleration/energy drift too large 6.08197170991728 + 33.8034470071889 split increased to 2 itime 929445 + itsplit 1 + acceleration/energy drift too large 7.06291776491822 + 31.1603297220631 split increased to 2 itime 929479 + itsplit 1 + acceleration/energy drift too large 3.50706327118618 + 12.2633885258416 split increased to 2 itime 929774 + itsplit 1 + acceleration/energy drift too large 2.32129246312901 + 10.7476115013298 split increased to 2 itime 929931 + itsplit 1 + acceleration/energy drift too large 3.50964131240747 + 12.1106765383493 split increased to 2 itime 931614 + itsplit 1 + acceleration/energy drift too large 3.14040475520789 + 16.5864737122011 split increased to 2 itime 931615 + itsplit 1 + acceleration/energy drift too large 4.77885571336891 + 38.5210920449072 split increased to 2 itime 933268 + itsplit 1 + acceleration/energy drift too large 3.53687612269740 + 10.0109723214117 split increased to 2 itime 933326 + itsplit 1 + acceleration/energy drift too large 8.60805932507792 + 34.0550821658558 split increased to 2 itime 933416 + itsplit 1 + acceleration/energy drift too large 3.29227499504833 + 10.4551463550693 split increased to 2 itime 934630 + itsplit 1 + acceleration/energy drift too large 7.27935638723048 + 21.5426791339639 split increased to 2 itime 935147 + itsplit 1 + acceleration/energy drift too large 0.426584740325348 + 10.8419907579703 split increased to 2 itime 935148 + itsplit 1 + acceleration/energy drift too large 11.3632892947062 + 55.5409014275731 split increased to 2 itime 935498 + itsplit 1 + acceleration/energy drift too large 4.61734846619513 + 11.8764277855668 split increased to 2 itime 935638 + itsplit 1 + acceleration/energy drift too large 6.47865563018847 + 34.1038061816315 split increased to 2 itime 935771 + itsplit 1 + acceleration/energy drift too large 8.13272679635253 + 30.8598480181103 split increased to 2 itime 935829 + itsplit 1 + acceleration/energy drift too large 1.23210258401997 + 15.5851904520065 split increased to 2 itime 935830 + itsplit 1 + acceleration/energy drift too large 8.96514238061439 + 27.2800576350922 split increased to 2 itime 937036 + itsplit 1 + acceleration/energy drift too large 4.74590666315424 + 12.7145330691813 split increased to 2 itime 937386 + itsplit 1 + acceleration/energy drift too large 6.05165489746046 + 26.2569194450392 split increased to 2 itime 937481 + itsplit 1 + acceleration/energy drift too large 4.52217521251965 + 15.4928231601656 split increased to 2 itime 937690 + itsplit 1 + acceleration/energy drift too large 8.09791258179793 + 33.7984140010535 split increased to 2 itime 937961 + itsplit 1 + acceleration/energy drift too large 5.43090902685386 + 13.6162700674803 split increased to 2 itime 938306 + itsplit 1 + acceleration/energy drift too large 1.42318501252866 + 10.1913010609998 split increased to 2 itime 938307 + itsplit 1 + acceleration/energy drift too large 8.76180422277631 + 29.4716650998417 split increased to 2 itime 938551 + itsplit 1 + acceleration/energy drift too large 5.08554706367167 + 11.2368265569112 split increased to 2 itime 938676 + itsplit 1 + acceleration/energy drift too large 5.94953517396510 + 21.8011987143058 split increased to 2 itime 938823 + itsplit 1 + acceleration/energy drift too large 4.62314838926449 + 10.3722834863284 split increased to 2 itime 938962 + itsplit 1 + acceleration/energy drift too large 8.69224232663939 + 28.0062179477322 split increased to 2 itime 939730 + itsplit 1 + acceleration/energy drift too large 5.60036078162633 + 13.8066377127494 split increased to 2 itime 940266 + itsplit 1 + acceleration/energy drift too large 9.91724430006811 + 51.6395802028616 split increased to 2 itime 940510 + itsplit 1 + acceleration/energy drift too large 4.57946871558524 + 11.9214906884318 split increased to 2 itime 941258 + itsplit 1 + acceleration/energy drift too large 4.14661715654294 + 10.7571090880208 split increased to 2 itime 941259 + itsplit 1 + acceleration/energy drift too large 4.38472222008145 + 12.8171335875994 split increased to 2 itime 941261 + itsplit 1 + acceleration/energy drift too large 15.4369514735651 + 293.395305641618 split increased to 2 itime 941346 + itsplit 1 + acceleration/energy drift too large 3.86100664820999 + 12.2703717096684 split increased to 2 itime 941595 + itsplit 1 + acceleration/energy drift too large 3.94555938018620 + 15.4073563500206 split increased to 2 itime 941950 + itsplit 1 + acceleration/energy drift too large 6.99830746061319 + 27.3949163525383 split increased to 2 itime 942152 + itsplit 1 + acceleration/energy drift too large 5.93132911241224 + 11.4136756790118 split increased to 2 itime 942379 + itsplit 1 + acceleration/energy drift too large 2.54252793469141 + 13.9132581126316 split increased to 2 itime 942577 + itsplit 1 + acceleration/energy drift too large 8.04468751865409 + 25.1653797600688 split increased to 2 itime 944773 + itsplit 1 + acceleration/energy drift too large 2.57932621877626 + 11.7734736662369 split increased to 2 itime 944774 + itsplit 1 + acceleration/energy drift too large 6.40046606823225 + 16.2914777480748 split increased to 2 itime 945848 + itsplit 1 + acceleration/energy drift too large 2.21333727048880 + 14.4196866776858 split increased to 2 itime 945849 + itsplit 1 + acceleration/energy drift too large 2.63249670987349 + 10.9776799186412 split increased to 2 itime 946460 + itsplit 1 + acceleration/energy drift too large 6.96082250725956 + 67.8264908034806 split increased to 2 itime 946704 + itsplit 1 + acceleration/energy drift too large 1.49173813710167 + 12.6234346023389 split increased to 4 itime 946704 + itsplit 2 + acceleration/energy drift too large 7.42041776497029 + 15.8939459894941 split increased to 2 itime 946735 + itsplit 1 + acceleration/energy drift too large 6.14071079484905 + 24.4130622588656 split increased to 2 itime 946891 + itsplit 1 + acceleration/energy drift too large 6.65349209085551 + 15.4139222669450 split increased to 2 itime 947580 + itsplit 1 + acceleration/energy drift too large 3.37447550962147 + 14.6078422898858 split increased to 2 itime 948061 + itsplit 1 + acceleration/energy drift too large 4.39237219949196 + 19.4712898999905 split increased to 2 itime 948539 + itsplit 1 + acceleration/energy drift too large 4.37926589563349 + 10.3832061182566 split increased to 2 itime 949209 + itsplit 1 + acceleration/energy drift too large 6.95977514514024 + 23.3108814451636 split increased to 2 itime 949724 + itsplit 1 + acceleration/energy drift too large 4.70038608018446 + 14.3197389852768 split increased to 2 itime 949760 + itsplit 1 + acceleration/energy drift too large 4.06116257448464 + 28.9023311517723 split increased to 2 itime 949774 + itsplit 1 + acceleration/energy drift too large 3.98180840545355 + 16.3083779829483 split increased to 2 itime 949891 + itsplit 1 + acceleration/energy drift too large 1.86496220058714 + 11.3237802171937 split increased to 4 itime 949891 + itsplit 1 + acceleration/energy drift too large 4.23630556853154 + 19.0350231468089 split increased to 2 itime 950036 + itsplit 1 + acceleration/energy drift too large 3.84212587069190 + 10.2474331631313 split increased to 2 itime 950037 + itsplit 1 + acceleration/energy drift too large 9.73348170459397 + 45.1527866105687 split increased to 2 itime 950236 + itsplit 1 + acceleration/energy drift too large 4.30574111199050 + 10.3020453800491 split increased to 2 itime 950284 + itsplit 1 + acceleration/energy drift too large 4.36215435038481 + 11.2680236528000 split increased to 2 itime 950299 + itsplit 1 + acceleration/energy drift too large 5.44659722237351 + 10.6706062695520 split increased to 2 itime 950313 + itsplit 1 + acceleration/energy drift too large 3.23056962235912 + 25.1713207467071 split increased to 2 itime 950554 + itsplit 1 + acceleration/energy drift too large 3.21959364511305 + 11.9386884322850 split increased to 2 itime 950716 + itsplit 1 + acceleration/energy drift too large 5.29804778409777 + 10.2066282094959 split increased to 2 itime 950726 + itsplit 1 + acceleration/energy drift too large 2.98179897923936 + 10.1749903983396 split increased to 2 itime 950817 + itsplit 1 + acceleration/energy drift too large 2.48780173075718 + 11.2640753720908 split increased to 2 itime 950820 + itsplit 1 + acceleration/energy drift too large 5.35883405283153 + 12.2713509627240 split increased to 2 itime 950830 + itsplit 1 + acceleration/energy drift too large 5.87019381473752 + 10.1253951418888 split increased to 2 itime 950838 + itsplit 1 + acceleration/energy drift too large 2.54888015662356 + 10.8439527176458 split increased to 2 itime 950964 + itsplit 1 + acceleration/energy drift too large 6.29143781804864 + 45.9692914583499 split increased to 2 itime 951075 + itsplit 1 + acceleration/energy drift too large 1.65472560628277 + 12.9478096938471 split increased to 4 itime 951075 + itsplit 2 + acceleration/energy drift too large 5.31891885243391 + 15.7287610463752 split increased to 2 itime 951121 + itsplit 1 + acceleration/energy drift too large 6.69123696271073 + 33.9113847505859 split increased to 2 itime 952288 + itsplit 1 + acceleration/energy drift too large 13.6691693791338 + 66.7628396023754 split increased to 2 itime 952571 + itsplit 1 + acceleration/energy drift too large 3.29840896153053 + 15.7078227051908 split increased to 4 itime 952571 + itsplit 2 + acceleration/energy drift too large 3.94695376872772 + 10.5718747745911 split increased to 2 itime 953024 + itsplit 1 + acceleration/energy drift too large 3.66499744675484 + 25.4702219916181 split increased to 2 itime 953057 + itsplit 1 + acceleration/energy drift too large 3.23019007553860 + 10.8497593045688 split increased to 2 itime 953127 + itsplit 1 + acceleration/energy drift too large 3.04529775375710 + 19.3936598195296 split increased to 2 itime 953356 + itsplit 1 + acceleration/energy drift too large 2.96275832836546 + 10.5871795729491 split increased to 2 itime 953565 + itsplit 1 + acceleration/energy drift too large 4.19674117665020 + 10.2060593472327 split increased to 2 itime 953599 + itsplit 1 + acceleration/energy drift too large 3.64615079182147 + 11.2286789124376 split increased to 2 itime 953770 + itsplit 1 + acceleration/energy drift too large 5.53112817505852 + 28.7006893276144 split increased to 2 itime 953898 + itsplit 1 + acceleration/energy drift too large 6.19324998914848 + 23.3817044007990 split increased to 2 itime 954157 + itsplit 1 + acceleration/energy drift too large 4.46915842178733 + 10.0382437204263 split increased to 2 itime 954286 + itsplit 1 + acceleration/energy drift too large 6.62869645526626 + 53.5398015276858 split increased to 2 itime 954309 + itsplit 1 + acceleration/energy drift too large 5.33490930782348 + 19.0126424177701 split increased to 2 itime 955499 + itsplit 1 + acceleration/energy drift too large 3.33341825406652 + 10.7835665943257 split increased to 2 itime 955922 + itsplit 1 + acceleration/energy drift too large 4.07919499080824 + 18.9591321426678 split increased to 2 itime 956919 + itsplit 1 + acceleration/energy drift too large 3.27042841535251 + 13.1763358501192 split increased to 2 itime 957545 + itsplit 1 + acceleration/energy drift too large 5.82824937687839 + 12.6963964142938 split increased to 2 itime 957683 + itsplit 1 + acceleration/energy drift too large 7.60690636402788 + 35.8422024707607 split increased to 2 itime 957968 + itsplit 1 + acceleration/energy drift too large 5.00466973130593 + 38.9447415142885 split increased to 2 itime 958194 + itsplit 1 + acceleration/energy drift too large 1.30158153968609 + 10.1792419770514 split increased to 4 itime 958194 + itsplit 2 + acceleration/energy drift too large 4.69289133189853 + 12.8644512355347 split increased to 2 itime 958326 + itsplit 1 + acceleration/energy drift too large 1.77469525194525 + 11.1654274092107 split increased to 2 itime 958327 + itsplit 1 + acceleration/energy drift too large 6.09884649487119 + 15.3548528813271 split increased to 2 itime 958750 + itsplit 1 + acceleration/energy drift too large 3.57971155147052 + 16.6556805411274 split increased to 2 itime 958751 + itsplit 1 + acceleration/energy drift too large 2.85738800411049 + 10.0922808199402 split increased to 2 itime 958808 + itsplit 1 + acceleration/energy drift too large 4.10055642054403 + 12.6066510518653 split increased to 2 itime 959098 + itsplit 1 + acceleration/energy drift too large 5.52994048098579 + 25.1964575763870 split increased to 2 itime 959933 + itsplit 1 + acceleration/energy drift too large 2.29760971240432 + 15.1071341383335 split increased to 2 itime 959937 + itsplit 1 + acceleration/energy drift too large 7.67566012844580 + 30.0567325515123 split increased to 2 itime 961004 + itsplit 1 + acceleration/energy drift too large 5.47123897859211 + 11.5827562080697 split increased to 2 itime 961289 + itsplit 1 + acceleration/energy drift too large 9.24631625983238 + 39.5404305087950 split increased to 2 itime 961415 + itsplit 1 + acceleration/energy drift too large 6.60395132566975 + 50.4190806079457 split increased to 2 itime 961438 + itsplit 1 + acceleration/energy drift too large 10.0751758068327 + 38.1677302413740 split increased to 2 itime 962438 + itsplit 1 + acceleration/energy drift too large 7.04884457674244 + 20.5864064888027 split increased to 2 itime 962889 + itsplit 1 + acceleration/energy drift too large 5.48346009832150 + 13.9629583598485 split increased to 2 itime 964007 + itsplit 1 + acceleration/energy drift too large 8.51285713958013 + 43.3585877169237 split increased to 2 itime 964792 + itsplit 1 + acceleration/energy drift too large 2.30905809340600 + 11.9959206240105 split increased to 4 itime 964792 + itsplit 2 + acceleration/energy drift too large 3.16922725284305 + 21.9780845629046 split increased to 2 itime 964834 + itsplit 1 + acceleration/energy drift too large 8.31221509983764 + 42.7355702073385 split increased to 2 itime 965649 + itsplit 1 + acceleration/energy drift too large 0.223950174382910 + 14.3135232010388 split increased to 2 itime 965650 + itsplit 1 + acceleration/energy drift too large 5.11571818683484 + 14.4516787164817 split increased to 2 itime 965790 + itsplit 1 + acceleration/energy drift too large 3.63678141166765 + 13.4386619428587 split increased to 2 itime 966087 + itsplit 1 + acceleration/energy drift too large 2.57963905987269 + 31.5009410022660 split increased to 4 itime 966087 + itsplit 1 + acceleration/energy drift too large 7.56783170069569 + 21.7607642678746 split increased to 2 itime 966176 + itsplit 1 + acceleration/energy drift too large 6.57232174772921 + 33.5025095390271 split increased to 2 itime 966498 + itsplit 1 + acceleration/energy drift too large 6.44503147155794 + 13.7494396531241 split increased to 2 itime 966648 + itsplit 1 + acceleration/energy drift too large 3.25071335770739 + 15.5570300237168 split increased to 2 itime 966803 + itsplit 1 + acceleration/energy drift too large 4.98971015414756 + 19.2806601681766 split increased to 2 itime 967760 + itsplit 1 + acceleration/energy drift too large 3.91743666165435 + 20.2435227485237 split increased to 2 itime 967858 + itsplit 1 + acceleration/energy drift too large 4.04734088538588 + 11.8973382337486 split increased to 2 itime 967865 + itsplit 1 + acceleration/energy drift too large 3.37350185573863 + 12.6817330456077 split increased to 2 itime 967963 + itsplit 1 + acceleration/energy drift too large 3.31304811069217 + 20.8084494729825 split increased to 2 itime 968318 + itsplit 1 + acceleration/energy drift too large 3.62907707118606 + 11.2702147782724 split increased to 2 itime 968491 + itsplit 1 + acceleration/energy drift too large 9.53938677413780 + 20.3758206481018 split increased to 2 itime 968786 + itsplit 1 + acceleration/energy drift too large 9.13652319769180 + 37.6063415083186 split increased to 2 itime 970088 + itsplit 1 + acceleration/energy drift too large 5.48427128363753 + 20.0710058076282 split increased to 2 itime 970887 + itsplit 1 + acceleration/energy drift too large 4.22158094698681 + 18.3781366768194 split increased to 2 itime 971090 + itsplit 1 + acceleration/energy drift too large 13.7984319723704 + 422.484861899836 split increased to 2 itime 971157 + itsplit 1 + acceleration/energy drift too large 2.87416685306803 + 73.2281101142057 split increased to 4 itime 971157 + itsplit 2 + acceleration/energy drift too large 1.19330491436016 + 48.4947886943856 split increased to 8 itime 971157 + itsplit 4 + acceleration/energy drift too large 0.312807655557347 + 13.1372653314283 split increased to 16 itime 971157 + itsplit 7 + acceleration/energy drift too large 4.96941660343954 + 35.8005254448589 split increased to 2 itime 971212 + itsplit 1 + acceleration/energy drift too large 4.80450987358935 + 12.6024972809560 split increased to 2 itime 971308 + itsplit 1 + acceleration/energy drift too large 5.29624789716573 + 12.4000095466282 split increased to 2 itime 971483 + itsplit 1 + acceleration/energy drift too large 4.19710806843010 + 11.1660131407562 split increased to 2 itime 971613 + itsplit 1 + acceleration/energy drift too large 6.09874205279568 + 17.5223866537983 split increased to 2 itime 972819 + itsplit 1 + acceleration/energy drift too large 3.32802094526836 + 11.8732969944458 split increased to 2 itime 972820 + itsplit 1 + acceleration/energy drift too large 5.61898110600088 + 11.6086810883640 split increased to 2 itime 973046 + itsplit 1 + acceleration/energy drift too large 5.63928860358953 + 17.1101698614161 split increased to 2 itime 973229 + itsplit 1 + acceleration/energy drift too large 8.80146252611839 + 21.9321010860741 split increased to 2 itime 974391 + itsplit 1 + acceleration/energy drift too large 5.84881667852857 + 23.6397791247151 split increased to 2 itime 975388 + itsplit 1 + acceleration/energy drift too large 6.04593167228604 + 13.7582009788642 split increased to 2 itime 975671 + itsplit 1 + acceleration/energy drift too large 1.40713267656437 + 13.1267511204003 split increased to 2 itime 975760 + itsplit 1 + acceleration/energy drift too large 3.45989267132978 + 11.0988230168099 split increased to 2 itime 975918 + itsplit 1 + acceleration/energy drift too large 4.79316855143681 + 17.8825930254289 split increased to 2 itime 976463 + itsplit 1 + acceleration/energy drift too large 3.96969038924178 + 10.2555697468293 split increased to 2 itime 976643 + itsplit 1 + acceleration/energy drift too large 6.69207124084774 + 25.1104402179204 split increased to 2 itime 977012 + itsplit 1 + acceleration/energy drift too large 1.98791713204123 + 11.5721935514645 split increased to 2 itime 977013 + itsplit 1 + acceleration/energy drift too large 3.24488583964448 + 16.4264811081380 split increased to 2 itime 977477 + itsplit 1 + acceleration/energy drift too large 2.05397786676605 + 11.1126375899170 split increased to 2 itime 978049 + itsplit 1 + acceleration/energy drift too large 2.68176542960055 + 10.1009555819424 split increased to 2 itime 978946 + itsplit 1 + acceleration/energy drift too large 2.90313272802029 + 13.3117507935183 split increased to 2 itime 979068 + itsplit 1 + acceleration/energy drift too large 4.19701570010687 + 19.6111466286176 split increased to 2 itime 979698 + itsplit 1 + acceleration/energy drift too large 6.45195589802030 + 23.9650923633359 split increased to 2 itime 979869 + itsplit 1 + acceleration/energy drift too large 2.31704275771891 + 11.1093563136013 split increased to 2 itime 980055 + itsplit 1 + acceleration/energy drift too large 6.53974846473353 + 52.6766223755562 split increased to 2 itime 980086 + itsplit 1 + acceleration/energy drift too large 2.14570499085450 + 11.3870324751552 split increased to 2 itime 980272 + itsplit 1 + acceleration/energy drift too large 16.5485160705918 + 99.0164855097437 split increased to 2 itime 980513 + itsplit 1 + acceleration/energy drift too large 3.90487360914661 + 24.1404938789216 split increased to 4 itime 980513 + itsplit 2 + acceleration/energy drift too large 3.62325908926363 + 13.1767569099019 split increased to 2 itime 980876 + itsplit 1 + acceleration/energy drift too large 7.71561252679207 + 22.6956969370823 split increased to 2 itime 980953 + itsplit 1 + acceleration/energy drift too large 2.65719433215218 + 11.4437074011934 split increased to 2 itime 981142 + itsplit 1 + acceleration/energy drift too large 5.07068725052044 + 15.3945929535728 split increased to 2 itime 981331 + itsplit 1 + acceleration/energy drift too large 3.18123910879725 + 12.6815575695580 split increased to 2 itime 982442 + itsplit 1 + acceleration/energy drift too large 10.2237134337741 + 45.1817363116603 split increased to 2 itime 982502 + itsplit 1 + acceleration/energy drift too large 4.10381525209782 + 23.3172704084233 split increased to 2 itime 982691 + itsplit 1 + acceleration/energy drift too large 2.93815576647002 + 12.2500105938652 split increased to 2 itime 983073 + itsplit 1 + acceleration/energy drift too large 6.32067505793882 + 18.1247341257403 split increased to 2 itime 983904 + itsplit 1 + acceleration/energy drift too large 2.37778153990269 + 11.3818791434064 split increased to 2 itime 983905 + itsplit 1 + acceleration/energy drift too large 11.6365827506453 + 51.5849372955354 split increased to 2 itime 984161 + itsplit 1 + acceleration/energy drift too large 3.88789324662622 + 23.8616069159540 split increased to 2 itime 984638 + itsplit 1 + acceleration/energy drift too large 6.66365288335306 + 41.7895252194736 split increased to 2 itime 984730 + itsplit 1 + acceleration/energy drift too large 4.48394606713038 + 23.3664903898130 split increased to 2 itime 987276 + itsplit 1 + acceleration/energy drift too large 5.78427310640078 + 30.2657970595781 split increased to 2 itime 988362 + itsplit 1 + acceleration/energy drift too large 5.38132529604413 + 33.4542972776794 split increased to 2 itime 988481 + itsplit 1 + acceleration/energy drift too large 3.73112048429157 + 15.2891050872645 split increased to 2 itime 988482 + itsplit 1 + acceleration/energy drift too large 9.20651179448175 + 47.4956726613956 split increased to 2 itime 988592 + itsplit 1 + acceleration/energy drift too large 6.49904530359233 + 29.2251547085939 split increased to 2 itime 989497 + itsplit 1 + acceleration/energy drift too large 5.97264256618924 + 15.6563907771906 split increased to 2 itime 990332 + itsplit 1 + acceleration/energy drift too large 2.27086789651149 + 11.0565683970340 split increased to 2 itime 990405 + itsplit 1 + acceleration/energy drift too large 7.09590688977462 + 25.5632491773748 split increased to 2 itime 990879 + itsplit 1 + acceleration/energy drift too large 2.63762644264909 + 18.6082381389123 split increased to 2 itime 991035 + itsplit 1 + acceleration/energy drift too large 2.76974582956763 + 10.9484004780685 split increased to 2 itime 993568 + itsplit 1 + acceleration/energy drift too large 2.93381877751538 + 12.2248871121468 split increased to 2 itime 993899 + itsplit 1 + acceleration/energy drift too large 6.83993247356575 + 25.1972754966721 split increased to 2 itime 994870 + itsplit 1 + acceleration/energy drift too large 2.79739760671465 + 20.8205290291155 split increased to 2 itime 995463 + itsplit 1 + acceleration/energy drift too large 1.91995982108491 + 15.7832382493492 split increased to 2 itime 995464 + itsplit 1 + acceleration/energy drift too large 8.56111267910959 + 46.2163759790434 split increased to 2 itime 996118 + itsplit 1 + acceleration/energy drift too large 9.97630786395780 + 30.3632098975563 split increased to 2 itime 996532 + itsplit 1 + acceleration/energy drift too large 5.58018627769311 + 15.8255988339193 split increased to 2 itime 997924 + itsplit 1 + acceleration/energy drift too large 5.93891914127354 + 17.2414513458160 split increased to 2 itime 998292 + itsplit 1 + acceleration/energy drift too large 5.30343159300362 + 11.0675083042163 split increased to 2 itime 998401 + itsplit 1 + acceleration/energy drift too large 5.84730970564183 + 24.4299142483381 split increased to 2 itime 998579 + itsplit 1 + acceleration/energy drift too large 7.06119015965119 + 30.4053077058385 split increased to 2 itime 998680 + itsplit 1 + acceleration/energy drift too large 4.63487426608949 + 16.3131693854952 split increased to 2 itime 999632 + itsplit 1 + acceleration/energy drift too large 3.82154637286167 + 12.4025528470248 split increased to 2 itime 999633 + itsplit 1 + acceleration/energy drift too large 5.47330139573479 + 27.9251317876821 split increased to 2 itime 999763 + itsplit 1 + acceleration/energy drift too large 4.70267105219298 + 19.4089011577506 split increased to 2 itime 985854 + itsplit 1 + acceleration/energy drift too large 3.64977293516614 + 10.3444937602063 split increased to 2 itime 985881 + itsplit 1 + acceleration/energy drift too large 5.90639853733755 + 40.7878595890020 split increased to 2 itime 986651 + itsplit 1 + acceleration/energy drift too large 5.01590892153131 + 27.2965522453264 split increased to 2 itime 986783 + itsplit 1 + acceleration/energy drift too large 7.03374143058202 + 13.4693918031525 split increased to 2 itime 987646 + itsplit 1 + acceleration/energy drift too large 8.79254588645253 + 22.6924452741621 split increased to 2 itime 987718 + itsplit 1 + acceleration/energy drift too large 4.50376371181835 + 15.5107216323650 split increased to 2 itime 987732 + itsplit 1 + acceleration/energy drift too large 2.81498551206934 + 11.5856986423627 split increased to 2 itime 988757 + itsplit 1 + acceleration/energy drift too large 3.93280682452104 + 11.0395208641122 split increased to 2 itime 989118 + itsplit 1 + acceleration/energy drift too large 6.46422736486176 + 14.7825379985500 split increased to 2 itime 989482 + itsplit 1 + acceleration/energy drift too large 4.00354435332783 + 16.8465460480534 split increased to 2 itime 990204 + itsplit 1 + acceleration/energy drift too large 13.5803675946563 + 61.4408288531017 split increased to 2 itime 990533 + itsplit 1 + acceleration/energy drift too large 10.8483109115258 + 59.9595829942681 split increased to 2 itime 991710 + itsplit 1 + acceleration/energy drift too large 11.6907434141111 + 64.8727807604819 split increased to 2 itime 992359 + itsplit 1 + acceleration/energy drift too large 5.98325968966760 + 34.9845231166391 split increased to 2 itime 993006 + itsplit 1 + acceleration/energy drift too large 16.6575595766934 + 107.825581578955 split increased to 2 itime 993577 + itsplit 1 + acceleration/energy drift too large 6.76378463526661 + 17.9707632234983 split increased to 2 itime 994324 + itsplit 1 + acceleration/energy drift too large 7.41000558627436 + 15.1471328917446 split increased to 2 itime 994579 + itsplit 1 + acceleration/energy drift too large 4.92913307453472 + 10.8538876886463 split increased to 2 itime 994628 + itsplit 1 + acceleration/energy drift too large 5.70376000756775 + 11.6677842216603 split increased to 2 itime 994713 + itsplit 1 + acceleration/energy drift too large 9.05681964160788 + 38.4040131852428 split increased to 2 itime 994726 + itsplit 1 + acceleration/energy drift too large 4.07994568506982 + 10.0283167010702 split increased to 2 itime 994820 + itsplit 1 + acceleration/energy drift too large 7.63351981460549 + 39.4322165204876 split increased to 2 itime 995035 + itsplit 1 + acceleration/energy drift too large 3.14645036224278 + 10.0341221228322 split increased to 2 itime 995054 + itsplit 1 + acceleration/energy drift too large 4.72503846367224 + 10.3089852681998 split increased to 2 itime 995989 + itsplit 1 + acceleration/energy drift too large 4.35078174993008 + 17.6666756460712 split increased to 2 itime 996035 + itsplit 1 + acceleration/energy drift too large 8.35669118715621 + 31.7282348362334 split increased to 2 itime 996833 + itsplit 1 + acceleration/energy drift too large 5.10517696905547 + 28.1893502809308 split increased to 2 itime 996841 + itsplit 1 + acceleration/energy drift too large 6.53813939895923 + 41.0473260321263 split increased to 2 itime 997214 + itsplit 1 + acceleration/energy drift too large 5.37716278907608 + 29.1219747721177 split increased to 2 itime 997375 + itsplit 1 + acceleration/energy drift too large 4.15623068394311 + 14.1035000448125 split increased to 2 itime 997467 + itsplit 1 + acceleration/energy drift too large 6.09717642862794 + 34.4515104173945 split increased to 2 itime 997572 + itsplit 1 + acceleration/energy drift too large 10.2732724524975 + 32.4683583687321 split increased to 2 itime 998157 + itsplit 1 + acceleration/energy drift too large 2.96096588486664 + 11.2475561942437 split increased to 4 itime 998157 + itsplit 2 + acceleration/energy drift too large 8.50989518704539 + 26.7986559725096 split increased to 2 itime 998918 + itsplit 1 + acceleration/energy drift too large 4.13024911331458 + 11.2933231371955 split increased to 2 itime 998929 + itsplit 1 + acceleration/energy drift too large 6.92126755557988 + 17.5195486065655 split increased to 2 itime 998985 + itsplit 1 + acceleration/energy drift too large 5.59409614008656 + 20.7977955868087 split increased to 2 itime 999058 + itsplit 1 + acceleration/energy drift too large 5.14433946776717 + 12.9746895676657 split increased to 2 itime 999266 + itsplit 1 + acceleration/energy drift too large 8.24547326486464 + 27.9156853080661 split increased to 2 itime 999548 + itsplit 1 + acceleration/energy drift too large 7.09344644820437 + 21.1172077302323 split increased to 2 itime 999595 + itsplit 1 + acceleration/energy drift too large 8.22348497128728 + 18.8358599064682 split increased to 2 itime 999798 + itsplit 1 + acceleration/energy drift too large 5.95166729202479 + 10.7667843115841 split increased to 2 itime 919169 + itsplit 1 + acceleration/energy drift too large 6.45524724744394 + 16.0099360543020 split increased to 2 itime 919210 + itsplit 1 + acceleration/energy drift too large 4.88715042303291 + 22.0595126440667 split increased to 2 itime 920226 + itsplit 1 + acceleration/energy drift too large 2.25138240821205 + 12.1640778487520 split increased to 2 itime 920452 + itsplit 1 + acceleration/energy drift too large 5.95292578506974 + 18.9128373805046 split increased to 2 itime 920592 + itsplit 1 + acceleration/energy drift too large 12.2988439092911 + 67.7051070137015 split increased to 2 itime 920694 + itsplit 1 + acceleration/energy drift too large 5.44631464787792 + 36.4046538767342 split increased to 2 itime 921116 + itsplit 1 + acceleration/energy drift too large 4.28876042413444 + 19.5177413912719 split increased to 2 itime 921117 + itsplit 1 + acceleration/energy drift too large 7.81602230223427 + 30.5973073878491 split increased to 2 itime 921194 + itsplit 1 + acceleration/energy drift too large 7.41642635970718 + 24.8586234046900 split increased to 2 itime 921740 + itsplit 1 + acceleration/energy drift too large 2.73501372829342 + 12.1941729124411 split increased to 2 itime 921851 + itsplit 1 + acceleration/energy drift too large 7.66888948777559 + 22.0744971389268 split increased to 2 itime 923663 + itsplit 1 + acceleration/energy drift too large 5.34408342530620 + 18.0387947505596 split increased to 2 itime 923682 + itsplit 1 + acceleration/energy drift too large 7.12650928480024 + 51.7312608485265 split increased to 2 itime 923922 + itsplit 1 + acceleration/energy drift too large 1.71881700164387 + 12.4594505573932 split increased to 4 itime 923922 + itsplit 2 + acceleration/energy drift too large 6.44399600133205 + 12.6571358903868 split increased to 2 itime 924175 + itsplit 1 + acceleration/energy drift too large 11.9155861867766 + 46.7557041801252 split increased to 2 itime 924921 + itsplit 1 + acceleration/energy drift too large 13.3635517127353 + 61.2813082978446 split increased to 2 itime 925524 + itsplit 1 + acceleration/energy drift too large 5.83883626612129 + 17.7135125326011 split increased to 2 itime 925716 + itsplit 1 + acceleration/energy drift too large 3.58222689632514 + 10.1881790035839 split increased to 2 itime 926400 + itsplit 1 + acceleration/energy drift too large 4.07932202181895 + 12.2126456604446 split increased to 2 itime 926445 + itsplit 1 + acceleration/energy drift too large 2.89918504707119 + 19.8228947146152 split increased to 2 itime 927043 + itsplit 1 + acceleration/energy drift too large 3.21642479891378 + 11.7286975192591 split increased to 2 itime 927107 + itsplit 1 + acceleration/energy drift too large 4.28869532847487 + 30.9415173383154 split increased to 2 itime 927194 + itsplit 1 + acceleration/energy drift too large 3.13624923845144 + 14.8782605298633 split increased to 2 itime 927341 + itsplit 1 + acceleration/energy drift too large 9.23650217532778 + 46.7618975588632 split increased to 2 itime 927572 + itsplit 1 + acceleration/energy drift too large 3.93175991552260 + 27.2651438686163 split increased to 2 itime 927573 + itsplit 1 + acceleration/energy drift too large 3.38717364100477 + 10.7644284514423 split increased to 2 itime 927606 + itsplit 1 + acceleration/energy drift too large 4.40814984323907 + 16.0371717819485 split increased to 2 itime 928506 + itsplit 1 + acceleration/energy drift too large 3.84480195004077 + 11.6742818719887 split increased to 2 itime 928867 + itsplit 1 + acceleration/energy drift too large 2.50709813671937 + 17.3529147570026 split increased to 2 itime 928902 + itsplit 1 + acceleration/energy drift too large 9.23739399058377 + 43.8636618121550 split increased to 2 itime 928940 + itsplit 1 + acceleration/energy drift too large 7.07233453067056 + 19.2359088515551 split increased to 2 itime 929192 + itsplit 1 + acceleration/energy drift too large 7.52573635032799 + 17.2884928301145 split increased to 2 itime 929224 + itsplit 1 + acceleration/energy drift too large 2.90338298794604 + 13.3352174812767 split increased to 2 itime 929279 + itsplit 1 + acceleration/energy drift too large 5.54315557452393 + 15.1997410745340 split increased to 2 itime 929804 + itsplit 1 + acceleration/energy drift too large 8.36429617138464 + 35.2774435373908 split increased to 2 itime 931261 + itsplit 1 + acceleration/energy drift too large 5.35091194795874 + 18.6345156847956 split increased to 2 itime 931575 + itsplit 1 + acceleration/energy drift too large 4.66515287599941 + 16.7693729659576 split increased to 2 itime 931728 + itsplit 1 + acceleration/energy drift too large 6.08538085018851 + 18.1678652802337 split increased to 2 itime 932014 + itsplit 1 + acceleration/energy drift too large 8.25990187863582 + 23.3327739559426 split increased to 2 itime 932873 + itsplit 1 + acceleration/energy drift too large 1.94877752040389 + 11.4229733744587 split increased to 2 itime 932874 + itsplit 1 + acceleration/energy drift too large 5.36710781718296 + 11.0474096843729 split increased to 2 itime 933249 + itsplit 1 + acceleration/energy drift too large 3.35707402342009 + 11.3519990251948 split increased to 2 itime 933860 + itsplit 1 + acceleration/energy drift too large 3.88534431234011 + 12.2236483905614 split increased to 2 itime 934171 + itsplit 1 + acceleration/energy drift too large 4.33612019778365 + 10.1214730345125 split increased to 2 itime 936442 + itsplit 1 + acceleration/energy drift too large 2.60618515551194 + 17.3956807504871 split increased to 2 itime 936572 + itsplit 1 + acceleration/energy drift too large 4.12593612047490 + 11.9296186545373 split increased to 2 itime 936768 + itsplit 1 + acceleration/energy drift too large 7.03437216433494 + 10.6974315556609 split increased to 2 itime 937204 + itsplit 1 + acceleration/energy drift too large 2.42130389728321 + 18.8824551659769 split increased to 2 itime 937464 + itsplit 1 + acceleration/energy drift too large 2.75770636005368 + 12.0174237855340 split increased to 2 itime 937465 + itsplit 1 + acceleration/energy drift too large 5.52111311230736 + 14.1756424167123 split increased to 2 itime 938279 + itsplit 1 + acceleration/energy drift too large 4.84469336257860 + 18.6212168550653 split increased to 2 itime 938764 + itsplit 1 + acceleration/energy drift too large 3.84025198129335 + 19.1117380004707 split increased to 2 itime 938965 + itsplit 1 + acceleration/energy drift too large 5.37703778633279 + 28.2078717955104 split increased to 2 itime 939255 + itsplit 1 + acceleration/energy drift too large 6.23320129345620 + 19.3230327215836 split increased to 2 itime 939557 + itsplit 1 + acceleration/energy drift too large 4.88061347831035 + 13.0755256531623 split increased to 2 itime 939896 + itsplit 1 + acceleration/energy drift too large 3.60087988272838 + 14.8449644421244 split increased to 2 itime 940298 + itsplit 1 + acceleration/energy drift too large 5.50878473373461 + 28.8110549676516 split increased to 2 itime 940471 + itsplit 1 + acceleration/energy drift too large 5.43355333525561 + 13.3478623543717 split increased to 2 itime 941063 + itsplit 1 + acceleration/energy drift too large 10.1430394064580 + 26.7923317522490 split increased to 2 itime 941242 + itsplit 1 + acceleration/energy drift too large 13.9664721588986 + 73.0056808986196 split increased to 2 itime 941763 + itsplit 1 + acceleration/energy drift too large 4.74650810894882 + 20.1529445930198 split increased to 2 itime 942239 + itsplit 1 + acceleration/energy drift too large 6.84249047710140 + 23.8550141089527 split increased to 2 itime 942631 + itsplit 1 + acceleration/energy drift too large 4.70395508943532 + 25.1346564330723 split increased to 2 itime 942765 + itsplit 1 + acceleration/energy drift too large 5.42315165438337 + 16.7038794056785 split increased to 2 itime 942808 + itsplit 1 + acceleration/energy drift too large 6.83331497132044 + 16.4737075122558 split increased to 2 itime 943334 + itsplit 1 + acceleration/energy drift too large 12.8774908258992 + 51.1621778223136 split increased to 2 itime 944123 + itsplit 1 + acceleration/energy drift too large 5.25676802985148 + 18.9983917540875 split increased to 2 itime 944495 + itsplit 1 + acceleration/energy drift too large 2.13895872155633 + 14.9329613936327 split increased to 2 itime 945026 + itsplit 1 + acceleration/energy drift too large 3.24788357729568 + 14.1385414657208 split increased to 2 itime 945027 + itsplit 1 + acceleration/energy drift too large 5.87078542617868 + 37.6272499133564 split increased to 2 itime 945653 + itsplit 1 + acceleration/energy drift too large 6.90000654066296 + 17.3932016340852 split increased to 2 itime 946562 + itsplit 1 + acceleration/energy drift too large 3.85922692363016 + 20.3391879589386 split increased to 2 itime 946601 + itsplit 1 + acceleration/energy drift too large 5.93005512892586 + 42.7775892733978 split increased to 2 itime 946718 + itsplit 1 + acceleration/energy drift too large 6.45337464220087 + 40.4268001259574 split increased to 2 itime 946739 + itsplit 1 + acceleration/energy drift too large 2.88660706390159 + 11.3907543305141 split increased to 2 itime 946740 + itsplit 1 + acceleration/energy drift too large 5.63252618526216 + 10.6416664714593 split increased to 2 itime 946748 + itsplit 1 + acceleration/energy drift too large 6.95681669679733 + 15.4740727213122 split increased to 2 itime 946811 + itsplit 1 + acceleration/energy drift too large 3.93526119610476 + 11.9906139095319 split increased to 2 itime 946816 + itsplit 1 + acceleration/energy drift too large 2.75789648624639 + 15.4382253167465 split increased to 2 itime 946885 + itsplit 1 + acceleration/energy drift too large 5.50250794220777 + 35.8572177414960 split increased to 2 itime 946973 + itsplit 1 + acceleration/energy drift too large 3.57947420134853 + 12.2514309705927 split increased to 2 itime 947071 + itsplit 1 + acceleration/energy drift too large 7.25357347072523 + 14.9811159708403 split increased to 2 itime 947203 + itsplit 1 + acceleration/energy drift too large 6.00312859576461 + 10.0522057521346 split increased to 2 itime 947315 + itsplit 1 + acceleration/energy drift too large 6.05717649805269 + 19.7695135007521 split increased to 2 itime 947353 + itsplit 1 + acceleration/energy drift too large 4.86228804578332 + 12.4592402171031 split increased to 2 itime 947521 + itsplit 1 + acceleration/energy drift too large 5.28332745780626 + 31.2982573938462 split increased to 2 itime 947628 + itsplit 1 + acceleration/energy drift too large 2.51483161560125 + 10.7254881449828 split increased to 2 itime 947812 + itsplit 1 + acceleration/energy drift too large 4.31172603651715 + 10.9485704136220 split increased to 2 itime 947829 + itsplit 1 + acceleration/energy drift too large 6.95649411359981 + 36.9440628282455 split increased to 2 itime 948168 + itsplit 1 + acceleration/energy drift too large 7.73535014605453 + 18.0571362150012 split increased to 2 itime 949801 + itsplit 1 + acceleration/energy drift too large 8.13866484500804 + 31.5457374856576 split increased to 2 itime 949852 + itsplit 1 + acceleration/energy drift too large 5.67347105484052 + 37.1802035869965 split increased to 2 itime 950605 + itsplit 1 + acceleration/energy drift too large 2.57863336523563 + 11.1008896405296 split increased to 2 itime 951145 + itsplit 1 + acceleration/energy drift too large 5.78905628177520 + 16.0685280985013 split increased to 2 itime 951152 + itsplit 1 + acceleration/energy drift too large 15.1053305144507 + 91.5972665345371 split increased to 2 itime 951924 + itsplit 1 + acceleration/energy drift too large 3.47860846979609 + 11.0626478654214 split increased to 2 itime 952082 + itsplit 1 + acceleration/energy drift too large 3.42174272732150 + 13.9488097701262 split increased to 2 itime 953612 + itsplit 1 + acceleration/energy drift too large 4.12209482620369 + 13.0187143816424 split increased to 2 itime 954008 + itsplit 1 + acceleration/energy drift too large 3.81185443357338 + 11.2834726939119 split increased to 2 itime 954009 + itsplit 1 + acceleration/energy drift too large 6.48741034449874 + 19.7330343536232 split increased to 2 itime 954968 + itsplit 1 + acceleration/energy drift too large 5.16541389806931 + 10.8992308588918 split increased to 2 itime 955169 + itsplit 1 + acceleration/energy drift too large 6.88328852337791 + 31.3672854007716 split increased to 2 itime 955837 + itsplit 1 + acceleration/energy drift too large 6.95999648511656 + 13.2226249391720 split increased to 2 itime 956435 + itsplit 1 + acceleration/energy drift too large 5.32585948492399 + 30.3688719092581 split increased to 2 itime 956722 + itsplit 1 + acceleration/energy drift too large 6.41213687477657 + 30.1530078693032 split increased to 2 itime 956787 + itsplit 1 + acceleration/energy drift too large 4.75252309501694 + 19.3505379084612 split increased to 2 itime 957169 + itsplit 1 + acceleration/energy drift too large 8.64398960133162 + 14.7280286598133 split increased to 2 itime 957260 + itsplit 1 + acceleration/energy drift too large 2.12626074488615 + 10.9311988539392 split increased to 2 itime 957261 + itsplit 1 + acceleration/energy drift too large 4.03414878113769 + 15.8457418754106 split increased to 2 itime 958315 + itsplit 1 + acceleration/energy drift too large 6.31350216932514 + 20.5730329293009 split increased to 2 itime 958713 + itsplit 1 + acceleration/energy drift too large 2.55184166878600 + 16.2913440450592 split increased to 2 itime 958805 + itsplit 1 + acceleration/energy drift too large 2.98319660035220 + 15.5409075884146 split increased to 2 itime 958806 + itsplit 1 + acceleration/energy drift too large 2.80749846163320 + 15.0820116626888 split increased to 2 itime 958930 + itsplit 1 + acceleration/energy drift too large 3.36482476158167 + 14.7593018179376 split increased to 2 itime 959340 + itsplit 1 + acceleration/energy drift too large 10.2770547856034 + 12.7856609633252 split increased to 2 itime 959341 + itsplit 1 + acceleration/energy drift too large 6.56551717068269 + 29.1778064039462 split increased to 2 itime 959481 + itsplit 1 + acceleration/energy drift too large 4.76374711283095 + 11.0672533792518 split increased to 2 itime 959534 + itsplit 1 + acceleration/energy drift too large 2.57600701986935 + 18.6009681466528 split increased to 2 itime 959853 + itsplit 1 + acceleration/energy drift too large 3.40505605129792 + 13.0495569783526 split increased to 2 itime 960063 + itsplit 1 + acceleration/energy drift too large 4.06163579908717 + 20.6628042492151 split increased to 2 itime 960214 + itsplit 1 + acceleration/energy drift too large 9.46063978605198 + 146.127278206144 split increased to 2 itime 960270 + itsplit 1 + acceleration/energy drift too large 4.93419646248601 + 10.4125910611295 split increased to 2 itime 961203 + itsplit 1 + acceleration/energy drift too large 1.71208505164961 + 12.1843012727908 split increased to 2 itime 962287 + itsplit 1 + acceleration/energy drift too large 3.90630330486512 + 12.9301959465558 split increased to 2 itime 962294 + itsplit 1 + acceleration/energy drift too large 4.39950217106319 + 14.4843969082813 split increased to 2 itime 962320 + itsplit 1 + acceleration/energy drift too large 3.16830880583836 + 23.1175368417433 split increased to 2 itime 962460 + itsplit 1 + acceleration/energy drift too large 2.47192434005303 + 16.8200642869908 split increased to 2 itime 962555 + itsplit 1 + acceleration/energy drift too large 2.81392172926652 + 15.3347936680574 split increased to 2 itime 962920 + itsplit 1 + acceleration/energy drift too large 9.39597167804335 + 39.8147519005571 split increased to 2 itime 963214 + itsplit 1 + acceleration/energy drift too large 2.59351203762213 + 13.7043525581106 split increased to 2 itime 963291 + itsplit 1 + acceleration/energy drift too large 4.54509967517470 + 13.2063792530448 split increased to 2 itime 963348 + itsplit 1 + acceleration/energy drift too large 7.68161535209656 + 17.2364144137217 split increased to 2 itime 964070 + itsplit 1 + acceleration/energy drift too large 12.8293849055640 + 70.4690047642109 split increased to 2 itime 964502 + itsplit 1 + acceleration/energy drift too large 3.64221079824524 + 12.9731584534173 split increased to 2 itime 964906 + itsplit 1 + acceleration/energy drift too large 2.32657670268815 + 12.4922214565313 split increased to 2 itime 965049 + itsplit 1 + acceleration/energy drift too large 10.2776351235910 + 47.9036059485076 split increased to 2 itime 966442 + itsplit 1 + acceleration/energy drift too large 3.72976402580054 + 11.8038876767889 split increased to 2 itime 966649 + itsplit 1 + acceleration/energy drift too large 3.59630966569077 + 11.7598005860178 split increased to 2 itime 966739 + itsplit 1 + acceleration/energy drift too large 5.66171836786284 + 14.7133157371777 split increased to 2 itime 967084 + itsplit 1 + acceleration/energy drift too large 3.10215310573874 + 13.2494691024464 split increased to 2 itime 968188 + itsplit 1 + acceleration/energy drift too large 3.71171412840416 + 19.9852104989681 split increased to 2 itime 968335 + itsplit 1 + acceleration/energy drift too large 5.90843929928526 + 13.8674464556464 split increased to 2 itime 968397 + itsplit 1 + acceleration/energy drift too large 6.98266028175819 + 14.7009765735010 split increased to 2 itime 968468 + itsplit 1 + acceleration/energy drift too large 6.14362709614838 + 12.7597892161878 split increased to 2 itime 968469 + itsplit 1 + acceleration/energy drift too large 6.07281759505944 + 20.0068025149018 split increased to 2 itime 969138 + itsplit 1 + acceleration/energy drift too large 4.15112562950386 + 11.3680850819052 split increased to 2 itime 969332 + itsplit 1 + acceleration/energy drift too large 10.6383811904626 + 55.9755359288984 split increased to 2 itime 969457 + itsplit 1 + acceleration/energy drift too large 10.0441668729256 + 43.3415862576415 split increased to 2 itime 969660 + itsplit 1 + acceleration/energy drift too large 6.58123533624994 + 11.1764119097595 split increased to 2 itime 970322 + itsplit 1 + acceleration/energy drift too large 4.91619682257638 + 11.8162614130093 split increased to 2 itime 970452 + itsplit 1 + acceleration/energy drift too large 8.30857522577186 + 44.4530724112325 split increased to 2 itime 970544 + itsplit 1 + acceleration/energy drift too large 3.82055644019094 + 10.4743074866829 split increased to 2 itime 970676 + itsplit 1 + acceleration/energy drift too large 8.78432819906971 + 37.1566599419222 split increased to 2 itime 971338 + itsplit 1 + acceleration/energy drift too large 2.72687058269880 + 16.4204405213599 split increased to 2 itime 971631 + itsplit 1 + acceleration/energy drift too large 18.6947355517173 + 137.871154132269 split increased to 2 itime 971822 + itsplit 1 + acceleration/energy drift too large 6.69698708626013 + 20.6447505908830 split increased to 2 itime 972118 + itsplit 1 + acceleration/energy drift too large 1.78136784065741 + 14.9952117872036 split increased to 2 itime 972119 + itsplit 1 + acceleration/energy drift too large 4.22310813555788 + 15.2785918049631 split increased to 2 itime 974429 + itsplit 1 + acceleration/energy drift too large 4.53918749178774 + 24.0594351733124 split increased to 2 itime 974462 + itsplit 1 + acceleration/energy drift too large 4.03520744737229 + 10.0237563469112 split increased to 2 itime 974881 + itsplit 1 + acceleration/energy drift too large 5.57573837713881 + 28.2645578335070 split increased to 2 itime 975360 + itsplit 1 + acceleration/energy drift too large 6.84582084187740 + 19.3663639334625 split increased to 2 itime 976033 + itsplit 1 + acceleration/energy drift too large 4.80965685027049 + 10.6489752604954 split increased to 2 itime 976377 + itsplit 1 + acceleration/energy drift too large 6.78604832055121 + 16.8930206039299 split increased to 2 itime 976480 + itsplit 1 + acceleration/energy drift too large 4.28153880047380 + 11.0503504180144 split increased to 2 itime 976599 + itsplit 1 + acceleration/energy drift too large 3.37532333983504 + 26.8031447914376 split increased to 2 itime 977258 + itsplit 1 + acceleration/energy drift too large 14.6806541580769 + 107.327150839170 split increased to 2 itime 977338 + itsplit 1 + acceleration/energy drift too large 2.65609294653602 + 11.1576259992609 split increased to 4 itime 977338 + itsplit 1 + acceleration/energy drift too large 4.59848066004909 + 12.9887875149405 split increased to 2 itime 977553 + itsplit 1 + acceleration/energy drift too large 6.09044563547364 + 17.1451812323629 split increased to 2 itime 977794 + itsplit 1 + acceleration/energy drift too large 5.50200636131015 + 37.0410618422940 split increased to 2 itime 977913 + itsplit 1 + acceleration/energy drift too large 3.91840750505377 + 22.4601280841644 split increased to 2 itime 977914 + itsplit 1 + acceleration/energy drift too large 5.19415919637935 + 27.4209191375428 split increased to 2 itime 978628 + itsplit 1 + acceleration/energy drift too large 9.91279869985827 + 45.7001598614940 split increased to 2 itime 980201 + itsplit 1 + acceleration/energy drift too large 2.45470177127223 + 11.5131179158798 split increased to 4 itime 980201 + itsplit 1 + acceleration/energy drift too large 4.37886826451028 + 11.6514607496280 split increased to 2 itime 980663 + itsplit 1 + acceleration/energy drift too large 8.01032937197538 + 48.3353636830612 split increased to 2 itime 980758 + itsplit 1 + acceleration/energy drift too large 13.7659437431310 + 64.2876347590193 split increased to 2 itime 980926 + itsplit 1 + acceleration/energy drift too large 3.16144515439698 + 15.9165155669007 split increased to 4 itime 980926 + itsplit 2 + acceleration/energy drift too large 6.43787084615467 + 12.1967502767761 split increased to 2 itime 980949 + itsplit 1 + acceleration/energy drift too large 4.94657748374548 + 18.7951338883860 split increased to 2 itime 981167 + itsplit 1 + acceleration/energy drift too large 3.27269350932899 + 21.9325701000311 split increased to 2 itime 981367 + itsplit 1 + acceleration/energy drift too large 5.08168227618154 + 31.9524290810043 split increased to 2 itime 981433 + itsplit 1 + acceleration/energy drift too large 3.00383565858007 + 15.0356825712672 split increased to 2 itime 983425 + itsplit 1 + acceleration/energy drift too large 14.6324363497853 + 78.9620944053233 split increased to 2 itime 984023 + itsplit 1 + acceleration/energy drift too large 3.37750680216235 + 18.5069004099837 split increased to 2 itime 984917 + itsplit 1 + acceleration/energy drift too large 3.99912846639897 + 10.0360889185543 split increased to 2 itime 985125 + itsplit 1 + acceleration/energy drift too large 7.13615878540651 + 45.2834722123939 split increased to 2 itime 985167 + itsplit 1 + acceleration/energy drift too large 5.01625277031472 + 15.1401192979372 split increased to 2 itime 985578 + itsplit 1 + acceleration/energy drift too large 4.14267764043442 + 17.9795151488398 split increased to 2 itime 985681 + itsplit 1 + acceleration/energy drift too large 5.00600487856751 + 38.3995652990478 split increased to 2 itime 986017 + itsplit 1 + acceleration/energy drift too large 6.04485760173739 + 45.7651973574677 split increased to 2 itime 986018 + itsplit 1 + acceleration/energy drift too large 4.23753764252584 + 10.4838437693156 split increased to 2 itime 986020 + itsplit 1 + acceleration/energy drift too large 4.84216311326076 + 10.8046357460078 split increased to 2 itime 986022 + itsplit 1 + acceleration/energy drift too large 3.74372078531400 + 10.1718255647775 split increased to 2 itime 986027 + itsplit 1 + acceleration/energy drift too large 5.94045304633752 + 15.4466786674172 split increased to 2 itime 986478 + itsplit 1 + acceleration/energy drift too large 5.78153742769108 + 38.1127021832845 split increased to 2 itime 986875 + itsplit 1 + acceleration/energy drift too large 8.20711070242373 + 68.7558265797236 split increased to 2 itime 987072 + itsplit 1 + acceleration/energy drift too large 4.62675623108457 + 19.5479535633644 split increased to 2 itime 987752 + itsplit 1 + acceleration/energy drift too large 6.20984656407683 + 17.4652524446862 split increased to 2 itime 988070 + itsplit 1 + acceleration/energy drift too large 10.3533490026760 + 43.2021537493826 split increased to 2 itime 988414 + itsplit 1 + acceleration/energy drift too large 3.33957890407802 + 10.0232199459014 split increased to 2 itime 988431 + itsplit 1 + acceleration/energy drift too large 7.58312168957860 + 33.4298792566866 split increased to 2 itime 988472 + itsplit 1 + acceleration/energy drift too large 3.56275609314689 + 13.5598977210942 split increased to 2 itime 989657 + itsplit 1 + acceleration/energy drift too large 1.68122570533815 + 15.2832052850518 split increased to 2 itime 989854 + itsplit 1 + acceleration/energy drift too large 12.5509742694949 + 56.7685093790748 split increased to 2 itime 990445 + itsplit 1 + acceleration/energy drift too large 2.67811188927709 + 11.1356310634507 split increased to 2 itime 990751 + itsplit 1 + acceleration/energy drift too large 4.79993033970874 + 14.4232869908006 split increased to 2 itime 990972 + itsplit 1 + acceleration/energy drift too large 5.19237824665546 + 32.4123254295408 split increased to 2 itime 991018 + itsplit 1 + acceleration/energy drift too large 4.51359419052176 + 11.7808631749726 split increased to 2 itime 991401 + itsplit 1 + acceleration/energy drift too large 3.38182307372990 + 11.4799808684634 split increased to 2 itime 991652 + itsplit 1 + acceleration/energy drift too large 4.75042789907851 + 26.6033534355194 split increased to 2 itime 991958 + itsplit 1 + acceleration/energy drift too large 3.53434939443835 + 17.4855624167896 split increased to 2 itime 991959 + itsplit 1 + acceleration/energy drift too large 2.50711668282698 + 11.1810830058715 split increased to 2 itime 992514 + itsplit 1 + acceleration/energy drift too large 5.24865810479753 + 13.5093058171066 split increased to 2 itime 993971 + itsplit 1 + acceleration/energy drift too large 4.26064762944059 + 11.2099697213026 split increased to 2 itime 994402 + itsplit 1 + acceleration/energy drift too large 3.08288733001372 + 20.7018772003597 split increased to 2 itime 994428 + itsplit 1 + acceleration/energy drift too large 7.06515643096495 + 17.5024344913975 split increased to 2 itime 995712 + itsplit 1 + acceleration/energy drift too large 6.00313102591215 + 14.3807690655317 split increased to 2 itime 996260 + itsplit 1 + acceleration/energy drift too large 5.34519497697597 + 11.1271606548775 split increased to 2 itime 997133 + itsplit 1 + acceleration/energy drift too large 3.00625039406938 + 14.4634813228147 split increased to 2 itime 997230 + itsplit 1 + acceleration/energy drift too large 3.38762889485187 + 20.2870495345722 split increased to 2 itime 997448 + itsplit 1 + acceleration/energy drift too large 2.52945723471768 + 10.3993078720740 split increased to 2 itime 997458 + itsplit 1 + acceleration/energy drift too large 2.53122810704725 + 10.1693977147163 split increased to 2 itime 997465 + itsplit 1 + acceleration/energy drift too large 9.08905189797485 + 28.9641066444758 split increased to 2 itime 998819 + itsplit 1 + acceleration/energy drift too large 4.52078171119298 + 31.4994179593571 split increased to 2 itime 998831 + itsplit 1 + acceleration/energy drift too large 3.61824283090825 + 19.9292345691039 split increased to 2 itime 998913 + itsplit 1 + acceleration/energy drift too large 5.10681390986675 + 15.4234804783982 split increased to 2 itime 984587 + itsplit 1 + acceleration/energy drift too large 6.56520512737902 + 21.7777426179061 split increased to 2 itime 985129 + itsplit 1 + acceleration/energy drift too large 5.07229564151786 + 12.8883389542581 split increased to 2 itime 985162 + itsplit 1 + acceleration/energy drift too large 9.46577886311810 + 42.0296637018439 split increased to 2 itime 985555 + itsplit 1 + acceleration/energy drift too large 2.55491302050856 + 12.0447647503073 split increased to 4 itime 985555 + itsplit 2 + acceleration/energy drift too large 7.16913056843779 + 34.6761588463898 split increased to 2 itime 987649 + itsplit 1 + acceleration/energy drift too large 5.39293644805320 + 33.3864890506258 split increased to 2 itime 987658 + itsplit 1 + acceleration/energy drift too large 13.9526102498828 + 53.5201455240979 split increased to 2 itime 987784 + itsplit 1 + acceleration/energy drift too large 2.96248477515923 + 10.1979904158079 split increased to 4 itime 987784 + itsplit 2 + acceleration/energy drift too large 5.02223801391720 + 23.3526294547803 split increased to 2 itime 988552 + itsplit 1 + acceleration/energy drift too large 6.81919623970915 + 14.7449489535480 split increased to 2 itime 988910 + itsplit 1 + acceleration/energy drift too large 18.6173392717505 + 143.270005417668 split increased to 2 itime 989077 + itsplit 1 + acceleration/energy drift too large 4.34963775013862 + 12.1332886348052 split increased to 2 itime 989523 + itsplit 1 + acceleration/energy drift too large 5.15449266687672 + 18.1247112911652 split increased to 2 itime 989546 + itsplit 1 + acceleration/energy drift too large 11.7046110458104 + 50.2850211776525 split increased to 2 itime 990442 + itsplit 1 + acceleration/energy drift too large 4.15169156171547 + 23.1514716480285 split increased to 2 itime 990585 + itsplit 1 + acceleration/energy drift too large 6.20257698111636 + 14.3510174264354 split increased to 2 itime 991116 + itsplit 1 + acceleration/energy drift too large 8.43279514122042 + 33.1151356147185 split increased to 2 itime 991237 + itsplit 1 + acceleration/energy drift too large 8.68432901476877 + 101.091535793924 split increased to 2 itime 991492 + itsplit 1 + acceleration/energy drift too large 2.13445208529214 + 24.6426894963090 split increased to 4 itime 991492 + itsplit 2 + acceleration/energy drift too large 6.96925934425137 + 13.4854050481312 split increased to 2 itime 991496 + itsplit 1 + acceleration/energy drift too large 2.95381595207749 + 23.8117012826729 split increased to 2 itime 991596 + itsplit 1 + acceleration/energy drift too large 4.03688406703785 + 12.4251373885342 split increased to 2 itime 992158 + itsplit 1 + acceleration/energy drift too large 4.02728426127524 + 14.1292920508043 split increased to 2 itime 992303 + itsplit 1 + acceleration/energy drift too large 4.92725993778912 + 14.8671166482289 split increased to 2 itime 992498 + itsplit 1 + acceleration/energy drift too large 6.60172464990138 + 24.0413010666945 split increased to 2 itime 993393 + itsplit 1 + acceleration/energy drift too large 3.36455087820288 + 12.2088876250931 split increased to 2 itime 993550 + itsplit 1 + acceleration/energy drift too large 3.07097524483952 + 19.5906599128687 split increased to 2 itime 994156 + itsplit 1 + acceleration/energy drift too large 5.09876360293873 + 16.4060918864102 split increased to 2 itime 994157 + itsplit 1 + acceleration/energy drift too large 10.3412958875312 + 45.0102403704269 split increased to 2 itime 994526 + itsplit 1 + acceleration/energy drift too large 14.0731894109737 + 78.5506413132980 split increased to 2 itime 994629 + itsplit 1 + acceleration/energy drift too large 8.39435871104957 + 44.5332554953796 split increased to 2 itime 994908 + itsplit 1 + acceleration/energy drift too large 2.11630272732108 + 11.2184523723933 split increased to 4 itime 994908 + itsplit 2 + acceleration/energy drift too large 6.99100277589870 + 22.1906450873333 split increased to 2 itime 995097 + itsplit 1 + acceleration/energy drift too large 7.65561301866887 + 40.2100127071244 split increased to 2 itime 995493 + itsplit 1 + acceleration/energy drift too large 15.9179598639377 + 89.9580388888413 split increased to 2 itime 999962 + itsplit 1 + acceleration/energy drift too large 3.04357309533974 + 13.4129731772377 split increased to 4 itime 999962 + itsplit 2 + acceleration/energy drift too large 2.33760858522452 + 11.0780886551441 split increased to 2 itime 970743 + itsplit 1 + acceleration/energy drift too large 3.69498215273185 + 16.4795314537692 split increased to 2 itime 970788 + itsplit 1 + acceleration/energy drift too large 5.47632337853302 + 13.7020294421024 split increased to 2 itime 970847 + itsplit 1 + acceleration/energy drift too large 6.74942764876070 + 12.1850175836682 split increased to 2 itime 970966 + itsplit 1 + acceleration/energy drift too large 14.0759440187266 + 72.7964784971171 split increased to 2 itime 971210 + itsplit 1 + acceleration/energy drift too large 2.89631322928362 + 12.8179643190201 split increased to 4 itime 971210 + itsplit 1 + acceleration/energy drift too large 6.03634939172800 + 30.7033291886661 split increased to 2 itime 974381 + itsplit 1 + acceleration/energy drift too large 7.63434104708394 + 14.3963931975135 split increased to 2 itime 977052 + itsplit 1 + acceleration/energy drift too large 2.78349704745561 + 14.3876626305602 split increased to 2 itime 977058 + itsplit 1 + acceleration/energy drift too large 4.39682915682326 + 12.9805860563749 split increased to 2 itime 977332 + itsplit 1 + acceleration/energy drift too large 2.57454912092412 + 17.1169177594843 split increased to 2 itime 977556 + itsplit 1 + acceleration/energy drift too large 3.84971288360060 + 14.6022103039204 split increased to 2 itime 978039 + itsplit 1 + acceleration/energy drift too large 3.88676189291444 + 11.9033250173173 split increased to 2 itime 978349 + itsplit 1 + acceleration/energy drift too large 3.82797859934871 + 12.7470952514093 split increased to 2 itime 979485 + itsplit 1 + acceleration/energy drift too large 5.34430158207026 + 29.2529703735522 split increased to 2 itime 979643 + itsplit 1 + acceleration/energy drift too large 3.38008221759949 + 10.1582372136389 split increased to 2 itime 979749 + itsplit 1 + acceleration/energy drift too large 5.40707686562904 + 13.6504498305919 split increased to 2 itime 980745 + itsplit 1 + acceleration/energy drift too large 8.17107361600918 + 37.6351362747549 split increased to 2 itime 982343 + itsplit 1 + acceleration/energy drift too large 2.42892740338974 + 24.5711890547230 split increased to 2 itime 982344 + itsplit 1 + acceleration/energy drift too large 4.25839969279825 + 10.8027956051650 split increased to 2 itime 982886 + itsplit 1 + acceleration/energy drift too large 4.79545764612825 + 14.0150658290149 split increased to 2 itime 983283 + itsplit 1 + acceleration/energy drift too large 4.62009288796726 + 10.6811468322623 split increased to 2 itime 984606 + itsplit 1 + acceleration/energy drift too large 5.50857013053626 + 11.9255285665405 split increased to 2 itime 985706 + itsplit 1 + acceleration/energy drift too large 4.11678106880661 + 14.9329907433158 split increased to 2 itime 985738 + itsplit 1 + acceleration/energy drift too large 7.92122672768323 + 22.7815468803918 split increased to 2 itime 985999 + itsplit 1 + acceleration/energy drift too large 5.96695895305711 + 37.3007976635086 split increased to 2 itime 986046 + itsplit 1 + acceleration/energy drift too large 3.95978256563702 + 28.3581713133196 split increased to 2 itime 986145 + itsplit 1 + acceleration/energy drift too large 3.69474804380733 + 12.1759461717490 split increased to 2 itime 986146 + itsplit 1 + acceleration/energy drift too large 6.83328790095967 + 65.5481230362390 split increased to 2 itime 986314 + itsplit 1 + acceleration/energy drift too large 6.33071684632699 + 29.1462738344954 split increased to 2 itime 986456 + itsplit 1 + acceleration/energy drift too large 4.64740583072348 + 13.6257220674733 split increased to 2 itime 986485 + itsplit 1 + acceleration/energy drift too large 3.65342822402118 + 11.2352544067613 split increased to 2 itime 986806 + itsplit 1 + acceleration/energy drift too large 87.8613437296728 + 4709.13711539408 split increased to 2 itime 987718 + itsplit 1 + acceleration/energy drift too large 6.78675243799022 + 14.2899821292012 split increased to 2 itime 987842 + itsplit 1 + acceleration/energy drift too large 5.32539582207288 + 33.4666273735193 split increased to 2 itime 988782 + itsplit 1 + acceleration/energy drift too large 5.17849905460545 + 20.7783875877270 split increased to 2 itime 989027 + itsplit 1 + acceleration/energy drift too large 3.56598925240922 + 11.7772584627484 split increased to 2 itime 989240 + itsplit 1 + acceleration/energy drift too large 3.74774107343649 + 10.6888979192500 split increased to 2 itime 989259 + itsplit 1 + acceleration/energy drift too large 3.99552108340607 + 19.9239271959741 split increased to 2 itime 989274 + itsplit 1 + acceleration/energy drift too large 1.77570165500684 + 11.3690913773733 split increased to 2 itime 989275 + itsplit 1 + acceleration/energy drift too large 4.68959092614688 + 19.9005364583256 split increased to 2 itime 989387 + itsplit 1 + acceleration/energy drift too large 3.22208986715216 + 10.8933456802225 split increased to 2 itime 989388 + itsplit 1 + acceleration/energy drift too large 5.54447990029227 + 16.3947182330133 split increased to 2 itime 989546 + itsplit 1 + acceleration/energy drift too large 2.04603163486423 + 12.4339068925899 split increased to 2 itime 990251 + itsplit 1 + acceleration/energy drift too large 5.74288514901244 + 29.6792580653181 split increased to 2 itime 990317 + itsplit 1 + acceleration/energy drift too large 4.42303385533467 + 10.2867824409757 split increased to 2 itime 991158 + itsplit 1 + acceleration/energy drift too large 9.07707309696122 + 31.4372303107232 split increased to 2 itime 991275 + itsplit 1 + acceleration/energy drift too large 9.78017918419665 + 90.2291426086839 split increased to 2 itime 992008 + itsplit 1 + acceleration/energy drift too large 5.29365862521371 + 18.6880380391509 split increased to 2 itime 992031 + itsplit 1 + acceleration/energy drift too large 5.67374538525108 + 14.8847085597602 split increased to 2 itime 992120 + itsplit 1 + acceleration/energy drift too large 3.44828428038665 + 10.4710981474704 split increased to 2 itime 992149 + itsplit 1 + acceleration/energy drift too large 6.57807887040893 + 29.6816044915344 split increased to 2 itime 992671 + itsplit 1 + acceleration/energy drift too large 6.65775645397556 + 27.8599166084257 split increased to 2 itime 993216 + itsplit 1 + acceleration/energy drift too large 6.38514973313604 + 50.1610580082821 split increased to 4 itime 993216 + itsplit 1 + acceleration/energy drift too large 5.26579968672150 + 33.3285968165631 split increased to 2 itime 993671 + itsplit 1 + acceleration/energy drift too large 2.18177301793178 + 11.1681238545081 split increased to 2 itime 994683 + itsplit 1 + acceleration/energy drift too large 3.30050263394874 + 10.4174171201204 split increased to 2 itime 995864 + itsplit 1 + acceleration/energy drift too large 8.28902922367740 + 32.3821030024351 split increased to 2 itime 996571 + itsplit 1 + acceleration/energy drift too large 2.63784962168993 + 10.9576370471180 split increased to 2 itime 996572 + itsplit 1 + acceleration/energy drift too large 2.75577429839134 + 17.8150193441368 split increased to 2 itime 997084 + itsplit 1 + acceleration/energy drift too large 8.87521215741129 + 40.8521472738261 split increased to 2 itime 997130 + itsplit 1 + acceleration/energy drift too large 0.118709203422522 + 11.8712155399081 split increased to 2 itime 997131 + itsplit 1 + acceleration/energy drift too large 3.71953089303143 + 11.4255725409253 split increased to 2 itime 997422 + itsplit 1 + acceleration/energy drift too large 2.86756639393493 + 14.5732070689460 split increased to 2 itime 997538 + itsplit 1 + acceleration/energy drift too large 4.51521386132250 + 17.9123097775298 split increased to 2 itime 997662 + itsplit 1 + acceleration/energy drift too large 2.57003783635985 + 10.3479105026524 split increased to 2 itime 997663 + itsplit 1 + acceleration/energy drift too large 3.54951148321287 + 10.5133448417273 split increased to 2 itime 997728 + itsplit 1 + acceleration/energy drift too large 3.59645438718798 + 13.1215722164077 split increased to 2 itime 997835 + itsplit 1 + acceleration/energy drift too large 4.84941281757043 + 14.3321305455620 split increased to 2 itime 998094 + itsplit 1 + acceleration/energy drift too large 3.75121786471941 + 15.9735931910292 split increased to 2 itime 998133 + itsplit 1 + acceleration/energy drift too large 6.15099055851759 + 20.3579299345626 split increased to 2 itime 998317 + itsplit 1 + acceleration/energy drift too large 7.44327141171110 + 35.0170379559645 split increased to 2 itime 999923 + itsplit 1 diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/start.mat b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/start.mat new file mode 100755 index 0000000..838fbc8 --- /dev/null +++ b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/start.mat @@ -0,0 +1,12 @@ +#PBS -N Ber-gab +#PBS -q dque +#PBS -l nodes=2:ppn=8 +# #PBS -l mem=2gb +#PBS -l walltime=2:00:00 + +setenv MPIRUN "/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/bin/mpirun " +setenv NPROCS `cat $PBS_NODEFILE | wc -l` + +cd $PBS_O_WORKDIR +$MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS unres.csh + diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/unres.csh b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/unres.csh new file mode 100755 index 0000000..34235c8 --- /dev/null +++ b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/unres.csh @@ -0,0 +1,23 @@ +#!/bin/csh -f +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1L2Y_REMD +setenv OUT1FILE YES +#----------------------------------------------------------------------------- +setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe +#----------------------------------------------------------------------------- +setenv UNRES_ROOT /users/adam/unres/ +setenv DD $UNRES_ROOT/PARAM +setenv BONDPAR $DD/bond.parm +setenv THETPAR $DD/thetaml.5parm +setenv ROTPAR $DD/scgauss.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +setenv SCCORPAR $DD/rotcorr_AM1.parm +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +#----------------------------------------------------------------------------- +$UNRES_BIN $* diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.inp b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.inp new file mode 100644 index 0000000..d857f25 --- /dev/null +++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.inp @@ -0,0 +1,15 @@ +1L2Y microcanonical simulation with A-MTS algorithm in ff_1l2y +SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 RESPA +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 tbf & +tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=512 +WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & +WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0 & +CUTOFF=7.00000 WCORR4=0.00000 +../../../1L2Y.pdb +22 + D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO + SER D + 0 + 0 diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.intin b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.out_GB000 b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.out_GB000 new file mode 100644 index 0000000..3b56d02 --- /dev/null +++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.out_GB000 @@ -0,0 +1,1514 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_micro.inp + Output file : 1L2Y_micro.out_GB000 + + Sidechain potential file : + /users/aks255/newUNRES/unres/PARAM/scinter_GB.parm + SCp potential file : /users/aks255/newUNRES/unres/PARAM/scp.parm + Electrostatic potential file : + /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/sccor_pdb_shelly.dat + Bond & inertia constant file : + /users/aks255/newUNRES/unres/PARAM/bond_AM1.parm + Bending parameter file : + /users/aks255/newUNRES/unres/PARAM/theta_abinitio.parm + Rotamer parameter file : + /users/aks255/newUNRES/unres/PARAM/rotamers_AM1_aura.10022007.parm + Threading database : + /users/aks255/newUNRES/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 2.5 build 298 + compiled Thu Jul 5 05:49:13 2012 + compiled by jal47@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.9-69.fc13.x86_64 + OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -g -ip -w -CB + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + Start reading THETA_PDB + End reading THETA_PDB + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 2 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 1000000 + Initial time step of numerical integration: 0.10000 natural units + 4.89000 fs +A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. +Short-range force cutoff 2.00 lambda 0.30 +Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 +Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 + Maximum velocity threshold to reduce velocities: 20.00000 + Frequency of property output: 10000 + Frequency of coordinate output: 10000 +Berendsen bath calculation + Temperature: 300.00000 + Coupling constant (tau): 1.00000 +Momenta will be reset at zero every 1000 steps +Velocities will be reset at random every 10000 steps + +============================== End of MD run setup ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file ../../../1L2Y.pdb + Nres: 21 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 + 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 + 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 + 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 + 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 + 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 + 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 + 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 + 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 + 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 + 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 + 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 + 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 + 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 + 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 + 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 + 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 + 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 + 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 + 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 + 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 + 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 +nsup= 20 nstart_sup= 2 + ITEL + 1 21 0 + 2 14 1 + 3 5 1 + 4 8 1 + 5 4 1 + 6 13 1 + 7 7 1 + 8 5 1 + 9 19 1 + 10 16 1 + 11 10 1 + 12 10 2 + 13 20 1 + 14 12 1 + 15 12 1 + 16 10 1 + 17 18 2 + 18 20 2 + 19 20 2 + 20 20 1 + 21 12 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +ASN 2 -180.0 180.0 +LEU 3 -180.0 180.0 +TYR 4 -180.0 180.0 +ILE 5 -180.0 180.0 +GLN 6 -180.0 180.0 +TRP 7 -180.0 180.0 +LEU 8 -180.0 180.0 +LYS 9 -180.0 180.0 +ASP 10 -180.0 180.0 +GLY 11 -180.0 180.0 +GLY 12 -180.0 180.0 +PRO 13 -180.0 180.0 +SER 14 -180.0 180.0 +SER 15 -180.0 180.0 +GLY 16 -180.0 180.0 +ARG 17 -180.0 180.0 +PRO 18 -180.0 180.0 +PRO 19 -180.0 180.0 +PRO 20 -180.0 180.0 +SER 21 -180.0 180.0 +D 22 -180.0 180.0 +nsup= 20 + nsup= 20 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 21 + IZ_SC= 0 + Contact order: 0.308441558441558 + Shifting contacts: 2 2 + 1 ILE 5 ASN 2 + 2 TRP 7 TYR 4 + 3 LEU 8 TYR 4 + 4 LEU 8 ILE 5 + 5 LYS 9 GLN 6 + 6 GLY 12 TRP 7 + 7 GLY 12 LEU 8 + 8 SER 14 GLY 11 + 9 SER 15 ASP 10 + 10 SER 15 GLY 11 + 11 PRO 19 TRP 7 + 12 PRO 20 LEU 3 + 13 PRO 20 TYR 4 + 14 PRO 20 TRP 7 +Extended chain initial geometry. + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000 +GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Mesoscopic molecular dynamics (MD) calculation. + +******************************************************************************** + + Calling chainbuild +====================MD calculation start==================== + Initial velocities randomly generated + Initial velocities + 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778 + 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342 + 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277 + 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707 + 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511 + 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531 + 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722 + 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594 + 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329 + 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000 + 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000 + 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057 + 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398 + 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655 + 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000 + 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245 + 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907 + 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978 + 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270 + 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957 + 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + 1.837610523517500E-017 -2.960594732333751E-018 9.596410511702503E-018 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044 +LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795 +TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147 +ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530 +GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291 +TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994 +LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795 +LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786 +ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078 +GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000 +GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000 +PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456 +SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587 +SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587 +GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000 +ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767 +PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456 +PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456 +PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456 +SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587 +D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 180.000 180.000 +GLY 12 3.800 90.000 180.000 0.000 180.000 180.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 180.000 180.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 180.000 180.000 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -1.947821E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 2.387106E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -7.520330E+00 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -2.624923E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 1.118676E+02 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.933948E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 8.868295E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 2.664535E-15 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -2.547586E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -4.501075E+00 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.197932E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= -1.258124E+00 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 9.498513E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 1.150741E+02 (total) + +Initial: + Kinetic energy 3.16218E+01 + potential energy 1.15074E+02 + total energy 1.46696E+02 + + maximum acceleration 4.85027E+00 + +Momenta zeroed out, time 99.90 +Momenta zeroed out, time 199.90 +Momenta zeroed out, time 299.90 +Momenta zeroed out, time 399.90 +Momenta zeroed out, time 499.90 +Momenta zeroed out, time 599.90 +Momenta zeroed out, time 699.90 +Momenta zeroed out, time 799.90 +Momenta zeroed out, time 899.90 +Velocities reset to random values, time 999.90 +Momenta zeroed out, time 999.90 +Momenta zeroed out, time 1099.90 +Momenta zeroed out, time 1199.90 +Momenta zeroed out, time 1299.90 +Momenta zeroed out, time 1399.90 +Momenta zeroed out, time 1499.90 +Momenta zeroed out, time 1599.90 +Momenta zeroed out, time 1699.90 +Momenta zeroed out, time 1799.90 +Momenta zeroed out, time 1899.90 +Velocities reset to random values, time 1999.90 +Momenta zeroed out, time 1999.90 +Momenta zeroed out, time 2099.90 +Momenta zeroed out, time 2199.90 +Momenta zeroed out, time 2299.90 +Momenta zeroed out, time 2399.90 +Momenta zeroed out, time 2499.90 +Momenta zeroed out, time 2599.90 +Momenta zeroed out, time 2699.90 +Momenta zeroed out, time 2799.90 +Momenta zeroed out, time 2899.90 +Velocities reset to random values, time 2999.90 +Momenta zeroed out, time 2999.90 +Momenta zeroed out, time 3099.90 +Momenta zeroed out, time 3199.90 +Momenta zeroed out, time 3299.90 +Momenta zeroed out, time 3399.90 +Momenta zeroed out, time 3499.90 +Momenta zeroed out, time 3599.90 +Momenta zeroed out, time 3699.90 +Momenta zeroed out, time 3799.90 +Momenta zeroed out, time 3899.90 +Velocities reset to random values, time 3999.90 +Momenta zeroed out, time 3999.90 +Momenta zeroed out, time 4099.90 +Momenta zeroed out, time 4199.90 +Momenta zeroed out, time 4299.90 +Momenta zeroed out, time 4399.90 +Momenta zeroed out, time 4499.90 +Momenta zeroed out, time 4599.90 +Momenta zeroed out, time 4699.90 +Momenta zeroed out, time 4799.90 +Momenta zeroed out, time 4899.90 +Velocities reset to random values, time 4999.90 +Momenta zeroed out, time 4999.90 +Momenta zeroed out, time 5099.90 +Momenta zeroed out, time 5199.90 +Momenta zeroed out, time 5299.90 +Momenta zeroed out, time 5399.90 +Momenta zeroed out, time 5499.90 +Momenta zeroed out, time 5599.90 +Momenta zeroed out, time 5699.90 +Momenta zeroed out, time 5799.90 +Momenta zeroed out, time 5899.90 +Velocities reset to random values, time 5999.90 +Momenta zeroed out, time 5999.90 +Momenta zeroed out, time 6099.90 +Momenta zeroed out, time 6199.90 +Momenta zeroed out, time 6299.90 +Momenta zeroed out, time 6399.90 +Momenta zeroed out, time 6499.90 +Momenta zeroed out, time 6599.90 +Momenta zeroed out, time 6699.90 +Momenta zeroed out, time 6799.90 +Momenta zeroed out, time 6899.90 +Velocities reset to random values, time 6999.90 +Momenta zeroed out, time 6999.90 +Momenta zeroed out, time 7099.90 +Momenta zeroed out, time 7199.90 +Momenta zeroed out, time 7299.90 +Momenta zeroed out, time 7399.90 +Momenta zeroed out, time 7499.90 +Momenta zeroed out, time 7599.90 +Momenta zeroed out, time 7699.90 +Momenta zeroed out, time 7799.90 +Momenta zeroed out, time 7899.90 +Velocities reset to random values, time 7999.90 +Momenta zeroed out, time 7999.90 +Momenta zeroed out, time 8099.90 +Momenta zeroed out, time 8199.90 +Momenta zeroed out, time 8299.90 +Momenta zeroed out, time 8399.90 +Momenta zeroed out, time 8499.90 +Momenta zeroed out, time 8599.90 +Momenta zeroed out, time 8699.90 +Momenta zeroed out, time 8799.90 +Momenta zeroed out, time 8899.90 +Velocities reset to random values, time 8999.90 +Momenta zeroed out, time 8999.90 +Momenta zeroed out, time 9099.90 +Momenta zeroed out, time 9199.90 +Momenta zeroed out, time 9299.90 +Momenta zeroed out, time 9399.90 +Momenta zeroed out, time 9499.90 +Momenta zeroed out, time 9599.90 +Momenta zeroed out, time 9699.90 +Momenta zeroed out, time 9799.90 +Momenta zeroed out, time 9899.90 +Velocities reset to random values, time 9999.90 +Momenta zeroed out, time 9999.90 +Momenta zeroed out, time 10099.90 +Momenta zeroed out, time 10199.90 +Momenta zeroed out, time 10299.90 +Momenta zeroed out, time 10399.90 +Momenta zeroed out, time 10499.90 +Momenta zeroed out, time 10599.90 +Momenta zeroed out, time 10699.90 +Momenta zeroed out, time 10799.90 +Momenta zeroed out, time 10899.90 +Velocities reset to random values, time 10999.90 +Momenta zeroed out, time 10999.90 +Momenta zeroed out, time 11099.90 +Momenta zeroed out, time 11199.90 +Momenta zeroed out, time 11299.90 +Momenta zeroed out, time 11399.90 +Momenta zeroed out, time 11499.90 +Momenta zeroed out, time 11599.90 +Momenta zeroed out, time 11699.90 +Momenta zeroed out, time 11799.90 +Momenta zeroed out, time 11899.90 +Velocities reset to random values, time 11999.90 +Momenta zeroed out, time 11999.90 +Momenta zeroed out, time 12099.90 +Momenta zeroed out, time 12199.90 +Momenta zeroed out, time 12299.90 +Momenta zeroed out, time 12399.90 +Momenta zeroed out, time 12499.90 +Momenta zeroed out, time 12599.90 +Momenta zeroed out, time 12699.90 +Momenta zeroed out, time 12799.90 +Momenta zeroed out, time 12899.90 +Velocities reset to random values, time 12999.90 +Momenta zeroed out, time 12999.90 +Momenta zeroed out, time 13099.90 +Momenta zeroed out, time 13199.90 +Momenta zeroed out, time 13299.90 +Momenta zeroed out, time 13399.90 +Momenta zeroed out, time 13499.90 +Momenta zeroed out, time 13599.90 +Momenta zeroed out, time 13699.90 +Momenta zeroed out, time 13799.90 +Momenta zeroed out, time 13899.90 +Velocities reset to random values, time 13999.90 +Momenta zeroed out, time 13999.90 +Momenta zeroed out, time 14099.90 +Momenta zeroed out, time 14199.90 +Momenta zeroed out, time 14299.90 +Momenta zeroed out, time 14399.90 +Momenta zeroed out, time 14499.90 +Momenta zeroed out, time 14599.90 +Momenta zeroed out, time 14699.90 +Momenta zeroed out, time 14799.90 +Momenta zeroed out, time 14899.90 +Velocities reset to random values, time 14999.90 +Momenta zeroed out, time 14999.90 +Momenta zeroed out, time 15099.90 +Momenta zeroed out, time 15199.90 +Momenta zeroed out, time 15299.90 +Momenta zeroed out, time 15399.90 +Momenta zeroed out, time 15499.90 +Momenta zeroed out, time 15599.90 +Momenta zeroed out, time 15699.90 +Momenta zeroed out, time 15799.90 +Momenta zeroed out, time 15899.90 +Velocities reset to random values, time 15999.90 +Momenta zeroed out, time 15999.90 +Momenta zeroed out, time 16099.90 +Momenta zeroed out, time 16199.90 +Momenta zeroed out, time 16299.90 +Momenta zeroed out, time 16399.90 +Momenta zeroed out, time 16499.90 +Momenta zeroed out, time 16599.90 +Momenta zeroed out, time 16699.90 +Momenta zeroed out, time 16799.90 +Momenta zeroed out, time 16899.90 +Velocities reset to random values, time 16999.90 +Momenta zeroed out, time 16999.90 +Momenta zeroed out, time 17099.90 +Momenta zeroed out, time 17199.90 +Momenta zeroed out, time 17299.90 +Momenta zeroed out, time 17399.90 +Momenta zeroed out, time 17499.90 +Momenta zeroed out, time 17599.90 +Momenta zeroed out, time 17699.90 +Momenta zeroed out, time 17799.90 +Momenta zeroed out, time 17899.90 +Velocities reset to random values, time 17999.90 +Momenta zeroed out, time 17999.90 +Momenta zeroed out, time 18099.90 +Momenta zeroed out, time 18199.90 +Momenta zeroed out, time 18299.90 +Momenta zeroed out, time 18399.90 +Momenta zeroed out, time 18499.90 +Momenta zeroed out, time 18599.90 +Momenta zeroed out, time 18699.90 +Momenta zeroed out, time 18799.90 +Momenta zeroed out, time 18899.90 +Velocities reset to random values, time 18999.90 +Momenta zeroed out, time 18999.90 +Momenta zeroed out, time 19099.90 +Momenta zeroed out, time 19199.90 +Momenta zeroed out, time 19299.90 +Momenta zeroed out, time 19399.90 +Momenta zeroed out, time 19499.90 +Momenta zeroed out, time 19599.90 +Momenta zeroed out, time 19699.90 +Momenta zeroed out, time 19799.90 +Momenta zeroed out, time 19899.90 +Velocities reset to random values, time 19999.90 +Momenta zeroed out, time 19999.90 +Momenta zeroed out, time 20099.90 +Momenta zeroed out, time 20199.90 +Momenta zeroed out, time 20299.90 +Momenta zeroed out, time 20399.90 +Momenta zeroed out, time 20499.90 +Momenta zeroed out, time 20599.90 +Momenta zeroed out, time 20699.90 +Momenta zeroed out, time 20799.90 +Momenta zeroed out, time 20899.90 +Velocities reset to random values, time 20999.90 +Momenta zeroed out, time 20999.90 +Momenta zeroed out, time 21099.90 +Momenta zeroed out, time 21199.90 +Momenta zeroed out, time 21299.90 +Momenta zeroed out, time 21399.90 +Momenta zeroed out, time 21499.90 +Momenta zeroed out, time 21599.90 +Momenta zeroed out, time 21699.90 +Momenta zeroed out, time 21799.90 +Momenta zeroed out, time 21899.90 +Velocities reset to random values, time 21999.90 +Momenta zeroed out, time 21999.90 +Momenta zeroed out, time 22099.90 +Momenta zeroed out, time 22199.90 +Momenta zeroed out, time 22299.90 +Momenta zeroed out, time 22399.90 +Momenta zeroed out, time 22499.90 +Momenta zeroed out, time 22599.90 +Momenta zeroed out, time 22699.90 +Momenta zeroed out, time 22799.90 +Momenta zeroed out, time 22899.90 +Velocities reset to random values, time 22999.90 +Momenta zeroed out, time 22999.90 +Momenta zeroed out, time 23099.90 +Momenta zeroed out, time 23199.90 +Momenta zeroed out, time 23299.90 +Momenta zeroed out, time 23399.90 +Momenta zeroed out, time 23499.90 +Momenta zeroed out, time 23599.90 +Momenta zeroed out, time 23699.90 +Momenta zeroed out, time 23799.90 +Momenta zeroed out, time 23899.90 +Velocities reset to random values, time 23999.90 +Momenta zeroed out, time 23999.90 +Momenta zeroed out, time 24099.90 +Momenta zeroed out, time 24199.90 +Momenta zeroed out, time 24299.90 +Momenta zeroed out, time 24399.90 +Momenta zeroed out, time 24499.90 +Momenta zeroed out, time 24599.90 +Momenta zeroed out, time 24699.90 +Momenta zeroed out, time 24799.90 +Momenta zeroed out, time 24899.90 +Velocities reset to random values, time 24999.90 +Momenta zeroed out, time 24999.90 +Momenta zeroed out, time 25099.90 +Momenta zeroed out, time 25199.90 +Momenta zeroed out, time 25299.90 +Momenta zeroed out, time 25399.90 +Momenta zeroed out, time 25499.90 +Momenta zeroed out, time 25599.90 +Momenta zeroed out, time 25699.90 +Momenta zeroed out, time 25799.90 +Momenta zeroed out, time 25899.90 +Velocities reset to random values, time 25999.90 +Momenta zeroed out, time 25999.90 +Momenta zeroed out, time 26099.90 +Momenta zeroed out, time 26199.90 +Momenta zeroed out, time 26299.90 +Momenta zeroed out, time 26399.90 +Momenta zeroed out, time 26499.90 +Momenta zeroed out, time 26599.90 +Momenta zeroed out, time 26699.90 +Momenta zeroed out, time 26799.90 +Momenta zeroed out, time 26899.90 +Velocities reset to random values, time 26999.90 +Momenta zeroed out, time 26999.90 +Momenta zeroed out, time 27099.90 +Momenta zeroed out, time 27199.90 +Momenta zeroed out, time 27299.90 +Momenta zeroed out, time 27399.90 +Momenta zeroed out, time 27499.90 +Momenta zeroed out, time 27599.90 +Momenta zeroed out, time 27699.90 +Momenta zeroed out, time 27799.90 +Momenta zeroed out, time 27899.90 +Velocities reset to random values, time 27999.90 +Momenta zeroed out, time 27999.90 +Momenta zeroed out, time 28099.90 +Momenta zeroed out, time 28199.90 +Momenta zeroed out, time 28299.90 +Momenta zeroed out, time 28399.90 +Momenta zeroed out, time 28499.90 +Momenta zeroed out, time 28599.90 +Momenta zeroed out, time 28699.90 +Momenta zeroed out, time 28799.90 +Momenta zeroed out, time 28899.90 +Velocities reset to random values, time 28999.90 +Momenta zeroed out, time 28999.90 +Momenta zeroed out, time 29099.90 +Momenta zeroed out, time 29199.90 +Momenta zeroed out, time 29299.90 +Momenta zeroed out, time 29399.90 +Momenta zeroed out, time 29499.90 +Momenta zeroed out, time 29599.90 +Momenta zeroed out, time 29699.90 +Momenta zeroed out, time 29799.90 +Momenta zeroed out, time 29899.90 +Velocities reset to random values, time 29999.90 +Momenta zeroed out, time 29999.90 +Momenta zeroed out, time 30099.90 +Momenta zeroed out, time 30199.90 +Momenta zeroed out, time 30299.90 +Momenta zeroed out, time 30399.90 +Momenta zeroed out, time 30499.90 +Momenta zeroed out, time 30599.90 +Momenta zeroed out, time 30699.90 +Momenta zeroed out, time 30799.90 +Momenta zeroed out, time 30899.90 +Velocities reset to random values, time 30999.90 +Momenta zeroed out, time 30999.90 +Momenta zeroed out, time 31099.90 +Momenta zeroed out, time 31199.90 +Momenta zeroed out, time 31299.90 +Momenta zeroed out, time 31399.90 +Momenta zeroed out, time 31499.90 +Momenta zeroed out, time 31599.90 +Momenta zeroed out, time 31699.90 +Momenta zeroed out, time 31799.90 +Momenta zeroed out, time 31899.90 +Velocities reset to random values, time 31999.90 +Momenta zeroed out, time 31999.90 +Momenta zeroed out, time 32099.90 +Momenta zeroed out, time 32199.90 +Momenta zeroed out, time 32299.90 +Momenta zeroed out, time 32399.90 +Momenta zeroed out, time 32499.90 +Momenta zeroed out, time 32599.90 +Momenta zeroed out, time 32699.90 +Momenta zeroed out, time 32799.90 +Momenta zeroed out, time 32899.90 +Velocities reset to random values, time 32999.90 +Momenta zeroed out, time 32999.90 +Momenta zeroed out, time 33099.90 +Momenta zeroed out, time 33199.90 +Momenta zeroed out, time 33299.90 +Momenta zeroed out, time 33399.90 +Momenta zeroed out, time 33499.90 +Momenta zeroed out, time 33599.90 +Momenta zeroed out, time 33699.90 +Momenta zeroed out, time 33799.90 +Momenta zeroed out, time 33899.90 +Velocities reset to random values, time 33999.90 +Momenta zeroed out, time 33999.90 +Momenta zeroed out, time 34099.90 +Momenta zeroed out, time 34199.90 +Momenta zeroed out, time 34299.90 +Momenta zeroed out, time 34399.90 +Momenta zeroed out, time 34499.90 +Momenta zeroed out, time 34599.90 +Momenta zeroed out, time 34699.90 +Momenta zeroed out, time 34799.90 +Momenta zeroed out, time 34899.90 +Velocities reset to random values, time 34999.90 +Momenta zeroed out, time 34999.90 +Momenta zeroed out, time 35099.90 +Momenta zeroed out, time 35199.90 +Momenta zeroed out, time 35299.90 +Momenta zeroed out, time 35399.90 +Momenta zeroed out, time 35499.90 +Momenta zeroed out, time 35599.90 +Momenta zeroed out, time 35699.90 +Momenta zeroed out, time 35799.90 +Momenta zeroed out, time 35899.90 +Velocities reset to random values, time 35999.90 +Momenta zeroed out, time 35999.90 +Momenta zeroed out, time 36099.90 +Momenta zeroed out, time 36199.90 +Momenta zeroed out, time 36299.90 +Momenta zeroed out, time 36399.90 +Momenta zeroed out, time 36499.90 +Momenta zeroed out, time 36599.90 +Momenta zeroed out, time 36699.90 +Momenta zeroed out, time 36799.90 +Momenta zeroed out, time 36899.90 +Velocities reset to random values, time 36999.90 +Momenta zeroed out, time 36999.90 +Momenta zeroed out, time 37099.90 +Momenta zeroed out, time 37199.90 +Momenta zeroed out, time 37299.90 +Momenta zeroed out, time 37399.90 +Momenta zeroed out, time 37499.90 +Momenta zeroed out, time 37599.90 +Momenta zeroed out, time 37699.90 +Momenta zeroed out, time 37799.90 +Momenta zeroed out, time 37899.90 +Velocities reset to random values, time 37999.90 +Momenta zeroed out, time 37999.90 +Momenta zeroed out, time 38099.90 +Momenta zeroed out, time 38199.90 +Momenta zeroed out, time 38299.90 +Momenta zeroed out, time 38399.90 +Momenta zeroed out, time 38499.90 +Momenta zeroed out, time 38599.90 +Momenta zeroed out, time 38699.90 +Momenta zeroed out, time 38799.90 +Momenta zeroed out, time 38899.90 +Velocities reset to random values, time 38999.90 +Momenta zeroed out, time 38999.90 +Momenta zeroed out, time 39099.90 +Momenta zeroed out, time 39199.90 +Momenta zeroed out, time 39299.90 +Momenta zeroed out, time 39399.90 +Momenta zeroed out, time 39499.90 +Momenta zeroed out, time 39599.90 +Momenta zeroed out, time 39699.90 +Momenta zeroed out, time 39799.90 +Momenta zeroed out, time 39899.90 +Velocities reset to random values, time 39999.90 +Momenta zeroed out, time 39999.90 +Momenta zeroed out, time 40099.90 +Momenta zeroed out, time 40199.90 +Momenta zeroed out, time 40299.90 +Momenta zeroed out, time 40399.90 +Momenta zeroed out, time 40499.90 +Momenta zeroed out, time 40599.90 +Momenta zeroed out, time 40699.90 +Momenta zeroed out, time 40799.90 +Momenta zeroed out, time 40899.90 +Velocities reset to random values, time 40999.90 +Momenta zeroed out, time 40999.90 +Momenta zeroed out, time 41099.90 +Momenta zeroed out, time 41199.90 +Momenta zeroed out, time 41299.90 +Momenta zeroed out, time 41399.90 +Momenta zeroed out, time 41499.90 +Momenta zeroed out, time 41599.90 +Momenta zeroed out, time 41699.90 +Momenta zeroed out, time 41799.90 +Momenta zeroed out, time 41899.90 +Velocities reset to random values, time 41999.90 +Momenta zeroed out, time 41999.90 +Momenta zeroed out, time 42099.90 +Momenta zeroed out, time 42199.90 +Momenta zeroed out, time 42299.90 +Momenta zeroed out, time 42399.90 +Momenta zeroed out, time 42499.90 +Momenta zeroed out, time 42599.90 +Momenta zeroed out, time 42699.90 +Momenta zeroed out, time 42799.90 +Momenta zeroed out, time 42899.90 +Velocities reset to random values, time 42999.90 +Momenta zeroed out, time 42999.90 +Momenta zeroed out, time 43099.90 +Momenta zeroed out, time 43199.90 +Momenta zeroed out, time 43299.90 +Momenta zeroed out, time 43399.90 +Momenta zeroed out, time 43499.90 +Momenta zeroed out, time 43599.90 +Momenta zeroed out, time 43699.90 +Momenta zeroed out, time 43799.90 +Momenta zeroed out, time 43899.90 +Velocities reset to random values, time 43999.90 +Momenta zeroed out, time 43999.90 +Momenta zeroed out, time 44099.90 +Momenta zeroed out, time 44199.90 +Momenta zeroed out, time 44299.90 +Momenta zeroed out, time 44399.90 +Momenta zeroed out, time 44499.90 +Momenta zeroed out, time 44599.90 +Momenta zeroed out, time 44699.90 +Momenta zeroed out, time 44799.90 +Momenta zeroed out, time 44899.90 +Velocities reset to random values, time 44999.90 +Momenta zeroed out, time 44999.90 +Momenta zeroed out, time 45099.90 +Momenta zeroed out, time 45199.90 +Momenta zeroed out, time 45299.90 +Momenta zeroed out, time 45399.90 +Momenta zeroed out, time 45499.90 +Momenta zeroed out, time 45599.90 +Momenta zeroed out, time 45699.90 +Momenta zeroed out, time 45799.90 +Momenta zeroed out, time 45899.90 +Velocities reset to random values, time 45999.90 +Momenta zeroed out, time 45999.90 +Momenta zeroed out, time 46099.90 +Momenta zeroed out, time 46199.90 +Momenta zeroed out, time 46299.90 +Momenta zeroed out, time 46399.90 +Momenta zeroed out, time 46499.90 +Momenta zeroed out, time 46599.90 +Momenta zeroed out, time 46699.90 +Momenta zeroed out, time 46799.90 +Momenta zeroed out, time 46899.90 +Velocities reset to random values, time 46999.90 +Momenta zeroed out, time 46999.90 +Momenta zeroed out, time 47099.90 +Momenta zeroed out, time 47199.90 +Momenta zeroed out, time 47299.90 +Momenta zeroed out, time 47399.90 +Momenta zeroed out, time 47499.90 +Momenta zeroed out, time 47599.90 +Momenta zeroed out, time 47699.90 +Momenta zeroed out, time 47799.90 +Momenta zeroed out, time 47899.90 +Velocities reset to random values, time 47999.90 +Momenta zeroed out, time 47999.90 +Momenta zeroed out, time 48099.90 +Momenta zeroed out, time 48199.90 +Momenta zeroed out, time 48299.90 +Momenta zeroed out, time 48399.90 +Momenta zeroed out, time 48499.90 +Momenta zeroed out, time 48599.90 +Momenta zeroed out, time 48699.90 +Momenta zeroed out, time 48799.90 +Momenta zeroed out, time 48899.90 +Velocities reset to random values, time 48999.90 +Momenta zeroed out, time 48999.90 +Momenta zeroed out, time 49099.90 +Momenta zeroed out, time 49199.90 +Momenta zeroed out, time 49299.90 +Momenta zeroed out, time 49399.90 +Momenta zeroed out, time 49499.90 +Momenta zeroed out, time 49599.90 +Momenta zeroed out, time 49699.90 +Momenta zeroed out, time 49799.90 +Momenta zeroed out, time 49899.90 +Velocities reset to random values, time 49999.90 +Momenta zeroed out, time 49999.90 +Momenta zeroed out, time 50099.90 +Momenta zeroed out, time 50199.90 +Momenta zeroed out, time 50299.90 +Momenta zeroed out, time 50399.90 +Momenta zeroed out, time 50499.90 +Momenta zeroed out, time 50599.90 +Momenta zeroed out, time 50699.90 +Momenta zeroed out, time 50799.90 +Momenta zeroed out, time 50899.90 +Velocities reset to random values, time 50999.90 +Momenta zeroed out, time 50999.90 +Momenta zeroed out, time 51099.90 +Momenta zeroed out, time 51199.90 +Momenta zeroed out, time 51299.90 +Momenta zeroed out, time 51399.90 +Momenta zeroed out, time 51499.90 +Momenta zeroed out, time 51599.90 +Momenta zeroed out, time 51699.90 +Momenta zeroed out, time 51799.90 +Momenta zeroed out, time 51899.90 +Velocities reset to random values, time 51999.90 +Momenta zeroed out, time 51999.90 +Momenta zeroed out, time 52099.90 +Momenta zeroed out, time 52199.90 +Momenta zeroed out, time 52299.90 +Momenta zeroed out, time 52399.90 +Momenta zeroed out, time 52499.90 +Momenta zeroed out, time 52599.90 +Momenta zeroed out, time 52699.90 +Momenta zeroed out, time 52799.90 +Momenta zeroed out, time 52899.90 +Velocities reset to random values, time 52999.90 +Momenta zeroed out, time 52999.90 +Momenta zeroed out, time 53099.90 +Momenta zeroed out, time 53199.90 +Momenta zeroed out, time 53299.90 +Momenta zeroed out, time 53399.90 +Momenta zeroed out, time 53499.90 +Momenta zeroed out, time 53599.90 +Momenta zeroed out, time 53699.90 +Momenta zeroed out, time 53799.90 +Momenta zeroed out, time 53899.90 +Velocities reset to random values, time 53999.90 +Momenta zeroed out, time 53999.90 +Momenta zeroed out, time 54099.90 +Momenta zeroed out, time 54199.90 +Momenta zeroed out, time 54299.90 +Momenta zeroed out, time 54399.90 +Momenta zeroed out, time 54499.90 +Momenta zeroed out, time 54599.90 +Momenta zeroed out, time 54699.90 +Momenta zeroed out, time 54799.90 +Momenta zeroed out, time 54899.90 +Velocities reset to random values, time 54999.90 +Momenta zeroed out, time 54999.90 +Momenta zeroed out, time 55099.90 +Momenta zeroed out, time 55199.90 +Momenta zeroed out, time 55299.90 +Momenta zeroed out, time 55399.90 +Momenta zeroed out, time 55499.90 +Momenta zeroed out, time 55599.90 +Momenta zeroed out, time 55699.90 +Momenta zeroed out, time 55799.90 +Momenta zeroed out, time 55899.90 +Velocities reset to random values, time 55999.90 +Momenta zeroed out, time 55999.90 +Momenta zeroed out, time 56099.90 +Momenta zeroed out, time 56199.90 +Momenta zeroed out, time 56299.90 +Momenta zeroed out, time 56399.90 +Momenta zeroed out, time 56499.90 +Momenta zeroed out, time 56599.90 +Momenta zeroed out, time 56699.90 +Momenta zeroed out, time 56799.90 +Momenta zeroed out, time 56899.90 +Velocities reset to random values, time 56999.90 +Momenta zeroed out, time 56999.90 +Momenta zeroed out, time 57099.90 +Momenta zeroed out, time 57199.90 +Momenta zeroed out, time 57299.90 +Momenta zeroed out, time 57399.90 +Momenta zeroed out, time 57499.90 +Momenta zeroed out, time 57599.90 +Momenta zeroed out, time 57699.90 +Momenta zeroed out, time 57799.90 +Momenta zeroed out, time 57899.90 +Velocities reset to random values, time 57999.90 +Momenta zeroed out, time 57999.90 +Momenta zeroed out, time 58099.90 +Momenta zeroed out, time 58199.90 +Momenta zeroed out, time 58299.90 +Momenta zeroed out, time 58399.90 +Momenta zeroed out, time 58499.90 +Momenta zeroed out, time 58599.90 +Momenta zeroed out, time 58699.90 +Momenta zeroed out, time 58799.90 +Momenta zeroed out, time 58899.90 +Velocities reset to random values, time 58999.90 +Momenta zeroed out, time 58999.90 +Momenta zeroed out, time 59099.90 +Momenta zeroed out, time 59199.90 +Momenta zeroed out, time 59299.90 +Momenta zeroed out, time 59399.90 +Momenta zeroed out, time 59499.90 +Momenta zeroed out, time 59599.90 +Momenta zeroed out, time 59699.90 +Momenta zeroed out, time 59799.90 +Momenta zeroed out, time 59899.90 +Velocities reset to random values, time 59999.90 +Momenta zeroed out, time 59999.90 +Momenta zeroed out, time 60099.90 +Momenta zeroed out, time 60199.90 +Momenta zeroed out, time 60299.90 +Momenta zeroed out, time 60399.90 +Momenta zeroed out, time 60499.90 +Momenta zeroed out, time 60599.90 +Momenta zeroed out, time 60699.90 +Momenta zeroed out, time 60799.90 +Momenta zeroed out, time 60899.90 +Velocities reset to random values, time 60999.90 +Momenta zeroed out, time 60999.90 +Momenta zeroed out, time 61099.90 +Momenta zeroed out, time 61199.90 +Momenta zeroed out, time 61299.90 +Momenta zeroed out, time 61399.90 +Momenta zeroed out, time 61499.90 +Momenta zeroed out, time 61599.90 +Momenta zeroed out, time 61699.90 +Momenta zeroed out, time 61799.90 +Momenta zeroed out, time 61899.90 +Velocities reset to random values, time 61999.90 +Momenta zeroed out, time 61999.90 +Momenta zeroed out, time 62099.90 +Momenta zeroed out, time 62199.90 +Momenta zeroed out, time 62299.90 +Momenta zeroed out, time 62399.90 +Momenta zeroed out, time 62499.90 +Momenta zeroed out, time 62599.90 +Momenta zeroed out, time 62699.90 +Momenta zeroed out, time 62799.90 +Momenta zeroed out, time 62899.90 +Velocities reset to random values, time 62999.90 +Momenta zeroed out, time 62999.90 +Momenta zeroed out, time 63099.90 +Momenta zeroed out, time 63199.90 +Momenta zeroed out, time 63299.90 +Momenta zeroed out, time 63399.90 +Momenta zeroed out, time 63499.90 +Momenta zeroed out, time 63599.90 +Momenta zeroed out, time 63699.90 +Momenta zeroed out, time 63799.90 +Momenta zeroed out, time 63899.90 +Velocities reset to random values, time 63999.90 +Momenta zeroed out, time 63999.90 +Momenta zeroed out, time 64099.90 +Momenta zeroed out, time 64199.90 +Momenta zeroed out, time 64299.90 +Momenta zeroed out, time 64399.90 +Momenta zeroed out, time 64499.90 +Momenta zeroed out, time 64599.90 +Momenta zeroed out, time 64699.90 +Momenta zeroed out, time 64799.90 +Momenta zeroed out, time 64899.90 +Velocities reset to random values, time 64999.90 +Momenta zeroed out, time 64999.90 +Momenta zeroed out, time 65099.90 +Momenta zeroed out, time 65199.90 +Momenta zeroed out, time 65299.90 +Momenta zeroed out, time 65399.90 +Momenta zeroed out, time 65499.90 +Momenta zeroed out, time 65599.90 +Momenta zeroed out, time 65699.90 +Momenta zeroed out, time 65799.90 +Momenta zeroed out, time 65899.90 +Velocities reset to random values, time 65999.90 +Momenta zeroed out, time 65999.90 +Momenta zeroed out, time 66099.90 +Momenta zeroed out, time 66199.90 +Momenta zeroed out, time 66299.90 +Momenta zeroed out, time 66399.90 +Momenta zeroed out, time 66499.90 +Momenta zeroed out, time 66599.90 +Momenta zeroed out, time 66699.90 +Momenta zeroed out, time 66799.90 +Momenta zeroed out, time 66899.90 +Velocities reset to random values, time 66999.90 +Momenta zeroed out, time 66999.90 +Momenta zeroed out, time 67099.90 +Momenta zeroed out, time 67199.90 +Momenta zeroed out, time 67299.90 +Momenta zeroed out, time 67399.90 +Momenta zeroed out, time 67499.90 +Momenta zeroed out, time 67599.90 +Momenta zeroed out, time 67699.90 +Momenta zeroed out, time 67799.90 +Momenta zeroed out, time 67899.90 +Velocities reset to random values, time 67999.90 +Momenta zeroed out, time 67999.90 +Momenta zeroed out, time 68099.90 +Momenta zeroed out, time 68199.90 +Momenta zeroed out, time 68299.90 +Momenta zeroed out, time 68399.90 +Momenta zeroed out, time 68499.90 +Momenta zeroed out, time 68599.90 +Momenta zeroed out, time 68699.90 +Momenta zeroed out, time 68799.90 +Momenta zeroed out, time 68899.90 +Velocities reset to random values, time 68999.90 +Momenta zeroed out, time 68999.90 +Momenta zeroed out, time 69099.90 +Momenta zeroed out, time 69199.90 +Momenta zeroed out, time 69299.90 +Momenta zeroed out, time 69399.90 +Momenta zeroed out, time 69499.90 +Momenta zeroed out, time 69599.90 +Momenta zeroed out, time 69699.90 +Momenta zeroed out, time 69799.90 +Momenta zeroed out, time 69899.90 +Velocities reset to random values, time 69999.90 +Momenta zeroed out, time 69999.90 +Momenta zeroed out, time 70099.90 +Momenta zeroed out, time 70199.90 +Momenta zeroed out, time 70299.90 +Momenta zeroed out, time 70399.90 +Momenta zeroed out, time 70499.90 +Momenta zeroed out, time 70599.90 +Momenta zeroed out, time 70699.90 +Momenta zeroed out, time 70799.90 +Momenta zeroed out, time 70899.90 +Velocities reset to random values, time 70999.90 +Momenta zeroed out, time 70999.90 +Momenta zeroed out, time 71099.90 +Momenta zeroed out, time 71199.90 +Momenta zeroed out, time 71299.90 +Momenta zeroed out, time 71399.90 +Momenta zeroed out, time 71499.90 +Momenta zeroed out, time 71599.90 +Momenta zeroed out, time 71699.90 +Momenta zeroed out, time 71799.90 +Momenta zeroed out, time 71899.90 +Velocities reset to random values, time 71999.90 +Momenta zeroed out, time 71999.90 +Momenta zeroed out, time 72099.90 +Momenta zeroed out, time 72199.90 +Momenta zeroed out, time 72299.90 +Momenta zeroed out, time 72399.90 +Momenta zeroed out, time 72499.90 +Momenta zeroed out, time 72599.90 +Momenta zeroed out, time 72699.90 +Momenta zeroed out, time 72799.90 +Momenta zeroed out, time 72899.90 +Velocities reset to random values, time 72999.90 +Momenta zeroed out, time 72999.90 +Momenta zeroed out, time 73099.90 +Momenta zeroed out, time 73199.90 +Momenta zeroed out, time 73299.90 +Momenta zeroed out, time 73399.90 +Momenta zeroed out, time 73499.90 +Momenta zeroed out, time 73599.90 +Momenta zeroed out, time 73699.90 +Momenta zeroed out, time 73799.90 +Momenta zeroed out, time 73899.90 +Velocities reset to random values, time 73999.90 +Momenta zeroed out, time 73999.90 +Momenta zeroed out, time 74099.90 +Momenta zeroed out, time 74199.90 +Momenta zeroed out, time 74299.90 +Momenta zeroed out, time 74399.90 +Momenta zeroed out, time 74499.90 +Momenta zeroed out, time 74599.90 +Momenta zeroed out, time 74699.90 +Momenta zeroed out, time 74799.90 +Momenta zeroed out, time 74899.90 +Velocities reset to random values, time 74999.90 +Momenta zeroed out, time 74999.90 +Momenta zeroed out, time 75099.90 +Momenta zeroed out, time 75199.90 +Momenta zeroed out, time 75299.90 +Momenta zeroed out, time 75399.90 +Momenta zeroed out, time 75499.90 +Momenta zeroed out, time 75599.90 +Momenta zeroed out, time 75699.90 +Momenta zeroed out, time 75799.90 +Momenta zeroed out, time 75899.90 +Velocities reset to random values, time 75999.90 +Momenta zeroed out, time 75999.90 +Momenta zeroed out, time 76099.90 +Momenta zeroed out, time 76199.90 +Momenta zeroed out, time 76299.90 +Momenta zeroed out, time 76399.90 +Momenta zeroed out, time 76499.90 +Momenta zeroed out, time 76599.90 +Momenta zeroed out, time 76699.90 +Momenta zeroed out, time 76799.90 +Momenta zeroed out, time 76899.90 +Velocities reset to random values, time 76999.90 +Momenta zeroed out, time 76999.90 +Momenta zeroed out, time 77099.90 +Momenta zeroed out, time 77199.90 +Momenta zeroed out, time 77299.90 +Momenta zeroed out, time 77399.90 +Momenta zeroed out, time 77499.90 +Momenta zeroed out, time 77599.90 +Momenta zeroed out, time 77699.90 +Momenta zeroed out, time 77799.90 +Momenta zeroed out, time 77899.90 +Velocities reset to random values, time 77999.90 +Momenta zeroed out, time 77999.90 +Momenta zeroed out, time 78099.90 +Momenta zeroed out, time 78199.90 +Momenta zeroed out, time 78299.90 +Momenta zeroed out, time 78399.90 +Momenta zeroed out, time 78499.90 +Momenta zeroed out, time 78599.90 +Momenta zeroed out, time 78699.90 +Momenta zeroed out, time 78799.90 +Momenta zeroed out, time 78899.90 +Velocities reset to random values, time 78999.90 +Momenta zeroed out, time 78999.90 +Momenta zeroed out, time 79099.90 +Momenta zeroed out, time 79199.90 +Momenta zeroed out, time 79299.90 +Momenta zeroed out, time 79399.90 +Momenta zeroed out, time 79499.90 +Momenta zeroed out, time 79599.90 +Momenta zeroed out, time 79699.90 +Momenta zeroed out, time 79799.90 +Momenta zeroed out, time 79899.90 +Velocities reset to random values, time 79999.90 +Momenta zeroed out, time 79999.90 +Momenta zeroed out, time 80099.90 +Momenta zeroed out, time 80199.90 +Momenta zeroed out, time 80299.90 +Momenta zeroed out, time 80399.90 +Momenta zeroed out, time 80499.90 +Momenta zeroed out, time 80599.90 +Momenta zeroed out, time 80699.90 +Momenta zeroed out, time 80799.90 +Momenta zeroed out, time 80899.90 +Velocities reset to random values, time 80999.90 +Momenta zeroed out, time 80999.90 +Momenta zeroed out, time 81099.90 +Momenta zeroed out, time 81199.90 +Momenta zeroed out, time 81299.90 +Momenta zeroed out, time 81399.90 +Momenta zeroed out, time 81499.90 +Momenta zeroed out, time 81599.90 +Momenta zeroed out, time 81699.90 +Momenta zeroed out, time 81799.90 +Momenta zeroed out, time 81899.90 +Velocities reset to random values, time 81999.90 +Momenta zeroed out, time 81999.90 +Momenta zeroed out, time 82099.90 +Momenta zeroed out, time 82199.90 +Momenta zeroed out, time 82299.90 +Momenta zeroed out, time 82399.90 +Momenta zeroed out, time 82499.90 +Momenta zeroed out, time 82599.90 +Momenta zeroed out, time 82699.90 +Momenta zeroed out, time 82799.90 +Momenta zeroed out, time 82899.90 +Velocities reset to random values, time 82999.90 +Momenta zeroed out, time 82999.90 +Momenta zeroed out, time 83099.90 +Momenta zeroed out, time 83199.90 +Momenta zeroed out, time 83299.90 +Momenta zeroed out, time 83399.90 +Momenta zeroed out, time 83499.90 +Momenta zeroed out, time 83599.90 +Momenta zeroed out, time 83699.90 +Momenta zeroed out, time 83799.90 +Momenta zeroed out, time 83899.90 +Velocities reset to random values, time 83999.90 +Momenta zeroed out, time 83999.90 +Momenta zeroed out, time 84099.90 +Momenta zeroed out, time 84199.90 +Momenta zeroed out, time 84299.90 +Momenta zeroed out, time 84399.90 +Momenta zeroed out, time 84499.90 +Momenta zeroed out, time 84599.90 +Momenta zeroed out, time 84699.90 +Momenta zeroed out, time 84799.90 +Momenta zeroed out, time 84899.90 +Velocities reset to random values, time 84999.90 +Momenta zeroed out, time 84999.90 +Momenta zeroed out, time 85099.90 +Momenta zeroed out, time 85199.90 +Momenta zeroed out, time 85299.90 +Momenta zeroed out, time 85399.90 +Momenta zeroed out, time 85499.90 +Momenta zeroed out, time 85599.90 +Momenta zeroed out, time 85699.90 +Momenta zeroed out, time 85799.90 +Momenta zeroed out, time 85899.90 +Velocities reset to random values, time 85999.90 +Momenta zeroed out, time 85999.90 +Momenta zeroed out, time 86099.90 +Momenta zeroed out, time 86199.90 +Momenta zeroed out, time 86299.90 +Momenta zeroed out, time 86399.90 +Momenta zeroed out, time 86499.90 +Momenta zeroed out, time 86599.90 +Momenta zeroed out, time 86699.90 +Momenta zeroed out, time 86799.90 +Momenta zeroed out, time 86899.90 +Velocities reset to random values, time 86999.90 +Momenta zeroed out, time 86999.90 +Momenta zeroed out, time 87099.90 +Momenta zeroed out, time 87199.90 +Momenta zeroed out, time 87299.90 +Momenta zeroed out, time 87399.90 +Momenta zeroed out, time 87499.90 +Momenta zeroed out, time 87599.90 +Momenta zeroed out, time 87699.90 +Momenta zeroed out, time 87799.90 +Momenta zeroed out, time 87899.90 +Velocities reset to random values, time 87999.90 +Momenta zeroed out, time 87999.90 +Momenta zeroed out, time 88099.90 +Momenta zeroed out, time 88199.90 +Momenta zeroed out, time 88299.90 +Momenta zeroed out, time 88399.90 +Momenta zeroed out, time 88499.90 +Momenta zeroed out, time 88599.90 +Momenta zeroed out, time 88699.90 +Momenta zeroed out, time 88799.90 +Momenta zeroed out, time 88899.90 +Velocities reset to random values, time 88999.90 +Momenta zeroed out, time 88999.90 +Momenta zeroed out, time 89099.90 +Momenta zeroed out, time 89199.90 +Momenta zeroed out, time 89299.90 +Momenta zeroed out, time 89399.90 +Momenta zeroed out, time 89499.90 +Momenta zeroed out, time 89599.90 +Momenta zeroed out, time 89699.90 +Momenta zeroed out, time 89799.90 +Momenta zeroed out, time 89899.90 +Velocities reset to random values, time 89999.90 +Momenta zeroed out, time 89999.90 +Momenta zeroed out, time 90099.90 +Momenta zeroed out, time 90199.90 +Momenta zeroed out, time 90299.90 +Momenta zeroed out, time 90399.90 +Momenta zeroed out, time 90499.90 +Momenta zeroed out, time 90599.90 +Momenta zeroed out, time 90699.90 +Momenta zeroed out, time 90799.90 +Momenta zeroed out, time 90899.90 +Velocities reset to random values, time 90999.90 +Momenta zeroed out, time 90999.90 +Momenta zeroed out, time 91099.90 +Momenta zeroed out, time 91199.90 +Momenta zeroed out, time 91299.90 +Momenta zeroed out, time 91399.90 +Momenta zeroed out, time 91499.90 +Momenta zeroed out, time 91599.90 +Momenta zeroed out, time 91699.90 +Momenta zeroed out, time 91799.90 +Momenta zeroed out, time 91899.90 +Velocities reset to random values, time 91999.90 +Momenta zeroed out, time 91999.90 +Momenta zeroed out, time 92099.90 +Momenta zeroed out, time 92199.90 +Momenta zeroed out, time 92299.90 +Momenta zeroed out, time 92399.90 +Momenta zeroed out, time 92499.90 +Momenta zeroed out, time 92599.90 +Momenta zeroed out, time 92699.90 +Momenta zeroed out, time 92799.90 +Momenta zeroed out, time 92899.90 +Velocities reset to random values, time 92999.90 +Momenta zeroed out, time 92999.90 +Momenta zeroed out, time 93099.90 +Momenta zeroed out, time 93199.90 +Momenta zeroed out, time 93299.90 +Momenta zeroed out, time 93399.90 +Momenta zeroed out, time 93499.90 +Momenta zeroed out, time 93599.90 +Momenta zeroed out, time 93699.90 +Momenta zeroed out, time 93799.90 +Momenta zeroed out, time 93899.90 +Velocities reset to random values, time 93999.90 +Momenta zeroed out, time 93999.90 +Momenta zeroed out, time 94099.90 +Momenta zeroed out, time 94199.90 +Momenta zeroed out, time 94299.90 +Momenta zeroed out, time 94399.90 +Momenta zeroed out, time 94499.90 +Momenta zeroed out, time 94599.90 +Momenta zeroed out, time 94699.90 +Momenta zeroed out, time 94799.90 +Momenta zeroed out, time 94899.90 +Velocities reset to random values, time 94999.90 +Momenta zeroed out, time 94999.90 +Momenta zeroed out, time 95099.90 +Momenta zeroed out, time 95199.90 +Momenta zeroed out, time 95299.90 +Momenta zeroed out, time 95399.90 +Momenta zeroed out, time 95499.90 +Momenta zeroed out, time 95599.90 +Momenta zeroed out, time 95699.90 +Momenta zeroed out, time 95799.90 +Momenta zeroed out, time 95899.90 +Velocities reset to random values, time 95999.90 +Momenta zeroed out, time 95999.90 +Momenta zeroed out, time 96099.90 +Momenta zeroed out, time 96199.90 +Momenta zeroed out, time 96299.90 +Momenta zeroed out, time 96399.90 +Momenta zeroed out, time 96499.90 +Momenta zeroed out, time 96599.90 +Momenta zeroed out, time 96699.90 +Momenta zeroed out, time 96799.90 +Momenta zeroed out, time 96899.90 +Velocities reset to random values, time 96999.90 +Momenta zeroed out, time 96999.90 +Momenta zeroed out, time 97099.90 +Momenta zeroed out, time 97199.90 +Momenta zeroed out, time 97299.90 +Momenta zeroed out, time 97399.90 +Momenta zeroed out, time 97499.90 +Momenta zeroed out, time 97599.90 +Momenta zeroed out, time 97699.90 +Momenta zeroed out, time 97799.90 +Momenta zeroed out, time 97899.90 +Velocities reset to random values, time 97999.90 +Momenta zeroed out, time 97999.90 +Momenta zeroed out, time 98099.90 +Momenta zeroed out, time 98199.90 +Momenta zeroed out, time 98299.90 +Momenta zeroed out, time 98399.90 +Momenta zeroed out, time 98499.90 +Momenta zeroed out, time 98599.90 +Momenta zeroed out, time 98699.90 +Momenta zeroed out, time 98799.90 +Momenta zeroed out, time 98899.90 +Velocities reset to random values, time 98999.90 +Momenta zeroed out, time 98999.90 +Momenta zeroed out, time 99099.90 +Momenta zeroed out, time 99199.90 +Momenta zeroed out, time 99299.90 +Momenta zeroed out, time 99399.90 +Momenta zeroed out, time 99499.90 +Momenta zeroed out, time 99599.90 +Momenta zeroed out, time 99699.90 +Momenta zeroed out, time 99799.90 +Momenta zeroed out, time 99899.90 +Velocities reset to random values, time 99999.90 +Momenta zeroed out, time 99999.90 + + +=================================== Timing =================================== + + MD calculations setup: 3.90625E-03 + Energy & gradient evaluation: 3.76203E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 4.09539E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 412.992187500000 sec diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_000.rst b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_000.rst new file mode 100644 index 0000000..3e1da97 --- /dev/null +++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_000.rst @@ -0,0 +1,90 @@ + 100000.000001333 32.5689843500475 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499.90 +Momenta zeroed out, time 599.90 +Momenta zeroed out, time 699.90 +Momenta zeroed out, time 799.90 +Momenta zeroed out, time 899.90 +Velocities reset to random values, time 999.90 +Momenta zeroed out, time 999.90 +Momenta zeroed out, time 1099.90 +Momenta zeroed out, time 1199.90 +Momenta zeroed out, time 1299.90 +Momenta zeroed out, time 1399.90 +Momenta zeroed out, time 1499.90 +Momenta zeroed out, time 1599.90 +Momenta zeroed out, time 1699.90 +Momenta zeroed out, time 1799.90 +Momenta zeroed out, time 1899.90 +Velocities reset to random values, time 1999.90 +Momenta zeroed out, time 1999.90 +Momenta zeroed out, time 2099.90 +Momenta zeroed out, time 2199.90 +Momenta zeroed out, time 2299.90 +Momenta zeroed out, time 2399.90 +Momenta zeroed out, time 2499.90 +Momenta zeroed out, time 2599.90 +Momenta zeroed out, time 2699.90 +Momenta zeroed out, time 2799.90 +Momenta zeroed out, time 2899.90 +Velocities reset to random values, time 2999.90 +Momenta zeroed out, time 2999.90 +Momenta zeroed out, time 3099.90 +Momenta zeroed out, time 3199.90 +Momenta zeroed out, time 3299.90 +Momenta zeroed out, time 3399.90 +Momenta zeroed out, time 3499.90 +Momenta zeroed out, time 3599.90 +Momenta zeroed out, time 3699.90 +Momenta zeroed out, time 3799.90 +Momenta zeroed out, time 3899.90 +Velocities reset to random values, time 3999.90 +Momenta zeroed out, time 3999.90 +Momenta zeroed out, time 4099.90 +Momenta zeroed out, time 4199.90 +Momenta zeroed out, time 4299.90 +Momenta zeroed out, time 4399.90 +Momenta zeroed out, time 4499.90 +Momenta zeroed out, time 4599.90 +Momenta zeroed out, time 4699.90 +Momenta zeroed out, time 4799.90 +Momenta zeroed out, time 4899.90 +Velocities reset to random values, time 4999.90 +Momenta zeroed out, time 4999.90 +Momenta zeroed out, time 5099.90 +Momenta zeroed out, time 5199.90 +Momenta zeroed out, time 5299.90 +Momenta zeroed out, time 5399.90 +Momenta zeroed out, time 5499.90 +Momenta zeroed out, time 5599.90 +Momenta zeroed out, time 5699.90 +Momenta zeroed out, time 5799.90 +Momenta zeroed out, time 5899.90 +Velocities reset to random values, time 5999.90 +Momenta zeroed out, time 5999.90 +Momenta zeroed out, time 6099.90 +Momenta zeroed out, time 6199.90 +Momenta zeroed out, time 6299.90 +Momenta zeroed out, time 6399.90 +Momenta zeroed out, time 6499.90 +Momenta zeroed out, time 6599.90 +Momenta zeroed out, time 6699.90 +Momenta zeroed out, time 6799.90 +Momenta zeroed out, time 6899.90 +Velocities reset to random values, time 6999.90 +Momenta zeroed out, time 6999.90 +Momenta zeroed out, time 7099.90 +Momenta zeroed out, time 7199.90 +Momenta zeroed out, time 7299.90 +Momenta zeroed out, time 7399.90 +Momenta zeroed out, time 7499.90 +Momenta zeroed out, time 7599.90 +Momenta zeroed out, time 7699.90 +Momenta zeroed out, time 7799.90 +Momenta zeroed out, time 7899.90 +Velocities reset to random values, time 7999.90 +Momenta zeroed out, time 7999.90 +Momenta zeroed out, time 8099.90 +Momenta zeroed out, time 8199.90 +Momenta zeroed out, time 8299.90 +Momenta zeroed out, time 8399.90 +Momenta zeroed out, time 8499.90 +Momenta zeroed out, time 8599.90 +Momenta zeroed out, time 8699.90 +Momenta zeroed out, time 8799.90 +Momenta zeroed out, time 8899.90 +Velocities reset to random values, time 8999.90 +Momenta zeroed out, time 8999.90 +Momenta zeroed out, time 9099.90 +Momenta zeroed out, time 9199.90 +Momenta zeroed out, time 9299.90 +Momenta zeroed out, time 9399.90 +Momenta zeroed out, time 9499.90 +Momenta zeroed out, time 9599.90 +Momenta zeroed out, time 9699.90 +Momenta zeroed out, time 9799.90 +Momenta zeroed out, time 9899.90 +Velocities reset to random values, time 9999.90 +Momenta zeroed out, time 9999.90 +Momenta zeroed out, time 10099.90 +Momenta zeroed out, time 10199.90 +Momenta zeroed out, time 10299.90 +Momenta zeroed out, time 10399.90 +Momenta zeroed out, time 10499.90 +Momenta zeroed out, time 10599.90 +Momenta zeroed out, time 10699.90 +Momenta zeroed out, time 10799.90 +Momenta zeroed out, time 10899.90 +Velocities reset to random values, time 10999.90 +Momenta zeroed out, time 10999.90 +Momenta zeroed out, time 11099.90 +Momenta zeroed out, time 11199.90 +Momenta zeroed out, time 11299.90 +Momenta zeroed out, time 11399.90 +Momenta zeroed out, time 11499.90 +Momenta zeroed out, time 11599.90 +Momenta zeroed out, time 11699.90 +Momenta zeroed out, time 11799.90 +Momenta zeroed out, time 11899.90 +Velocities reset to random values, time 11999.90 +Momenta zeroed out, time 11999.90 +Momenta zeroed out, time 12099.90 +Momenta zeroed out, time 12199.90 +Momenta zeroed out, time 12299.90 +Momenta zeroed out, time 12399.90 +Momenta zeroed out, time 12499.90 +Momenta zeroed out, time 12599.90 +Momenta zeroed out, time 12699.90 +Momenta zeroed out, time 12799.90 +Momenta zeroed out, time 12899.90 +Velocities reset to random values, time 12999.90 +Momenta zeroed out, time 12999.90 +Momenta zeroed out, time 13099.90 +Momenta zeroed out, time 13199.90 +Momenta zeroed out, time 13299.90 +Momenta zeroed out, time 13399.90 +Momenta zeroed out, time 13499.90 +Momenta zeroed out, time 13599.90 +Momenta zeroed out, time 13699.90 +Momenta zeroed out, time 13799.90 +Momenta zeroed out, time 13899.90 +Velocities reset to random values, time 13999.90 +Momenta zeroed out, time 13999.90 +Momenta zeroed out, time 14099.90 +Momenta zeroed out, time 14199.90 +Momenta zeroed out, time 14299.90 +Momenta zeroed out, time 14399.90 +Momenta zeroed out, time 14499.90 +Momenta zeroed out, time 14599.90 +Momenta zeroed out, time 14699.90 +Momenta zeroed out, time 14799.90 +Momenta zeroed out, time 14899.90 +Velocities reset to random values, time 14999.90 +Momenta zeroed out, time 14999.90 +Momenta zeroed out, time 15099.90 +Momenta zeroed out, time 15199.90 +Momenta zeroed out, time 15299.90 +Momenta zeroed out, time 15399.90 +Momenta zeroed out, time 15499.90 +Momenta zeroed out, time 15599.90 +Momenta zeroed out, time 15699.90 +Momenta zeroed out, time 15799.90 +Momenta zeroed out, time 15899.90 +Velocities reset to random values, time 15999.90 +Momenta zeroed out, time 15999.90 +Momenta zeroed out, time 16099.90 +Momenta zeroed out, time 16199.90 +Momenta zeroed out, time 16299.90 +Momenta zeroed out, time 16399.90 +Momenta zeroed out, time 16499.90 +Momenta zeroed out, time 16599.90 +Momenta zeroed out, time 16699.90 +Momenta zeroed out, time 16799.90 +Momenta zeroed out, time 16899.90 +Velocities reset to random values, time 16999.90 +Momenta zeroed out, time 16999.90 +Momenta zeroed out, time 17099.90 +Momenta zeroed out, time 17199.90 +Momenta zeroed out, time 17299.90 +Momenta zeroed out, time 17399.90 +Momenta zeroed out, time 17499.90 +Momenta zeroed out, time 17599.90 +Momenta zeroed out, time 17699.90 +Momenta zeroed out, time 17799.90 +Momenta zeroed out, time 17899.90 +Velocities reset to random values, time 17999.90 +Momenta zeroed out, time 17999.90 +Momenta zeroed out, time 18099.90 +Momenta zeroed out, time 18199.90 +Momenta zeroed out, time 18299.90 +Momenta zeroed out, time 18399.90 +Momenta zeroed out, time 18499.90 +Momenta zeroed out, time 18599.90 +Momenta zeroed out, time 18699.90 +Momenta zeroed out, time 18799.90 +Momenta zeroed out, time 18899.90 +Velocities reset to random values, time 18999.90 +Momenta zeroed out, time 18999.90 +Momenta zeroed out, time 19099.90 +Momenta zeroed out, time 19199.90 +Momenta zeroed out, time 19299.90 +Momenta zeroed out, time 19399.90 +Momenta zeroed out, time 19499.90 +Momenta zeroed out, time 19599.90 +Momenta zeroed out, time 19699.90 +Momenta zeroed out, time 19799.90 +Momenta zeroed out, time 19899.90 +Velocities reset to random values, time 19999.90 +Momenta zeroed out, time 19999.90 +Momenta zeroed out, time 20099.90 +Momenta zeroed out, time 20199.90 +Momenta zeroed out, time 20299.90 +Momenta zeroed out, time 20399.90 +Momenta zeroed out, time 20499.90 +Momenta zeroed out, time 20599.90 +Momenta zeroed out, time 20699.90 +Momenta zeroed out, time 20799.90 +Momenta zeroed out, time 20899.90 +Velocities reset to random values, time 20999.90 +Momenta zeroed out, time 20999.90 +Momenta zeroed out, time 21099.90 +Momenta zeroed out, time 21199.90 +Momenta zeroed out, time 21299.90 +Momenta zeroed out, time 21399.90 +Momenta zeroed out, time 21499.90 +Momenta zeroed out, time 21599.90 +Momenta zeroed out, time 21699.90 +Momenta zeroed out, time 21799.90 +Momenta zeroed out, time 21899.90 +Velocities reset to random values, time 21999.90 +Momenta zeroed out, time 21999.90 +Momenta zeroed out, time 22099.90 +Momenta zeroed out, time 22199.90 +Momenta zeroed out, time 22299.90 +Momenta zeroed out, time 22399.90 +Momenta zeroed out, time 22499.90 +Momenta zeroed out, time 22599.90 +Momenta zeroed out, time 22699.90 +Momenta zeroed out, time 22799.90 +Momenta zeroed out, time 22899.90 +Velocities reset to random values, time 22999.90 +Momenta zeroed out, time 22999.90 +Momenta zeroed out, time 23099.90 +Momenta zeroed out, time 23199.90 +Momenta zeroed out, time 23299.90 +Momenta zeroed out, time 23399.90 +Momenta zeroed out, time 23499.90 +Momenta zeroed out, time 23599.90 +Momenta zeroed out, time 23699.90 +Momenta zeroed out, time 23799.90 +Momenta zeroed out, time 23899.90 +Velocities reset to random values, time 23999.90 +Momenta zeroed out, time 23999.90 +Momenta zeroed out, time 24099.90 +Momenta zeroed out, time 24199.90 +Momenta zeroed out, time 24299.90 +Momenta zeroed out, time 24399.90 +Momenta zeroed out, time 24499.90 +Momenta zeroed out, time 24599.90 +Momenta zeroed out, time 24699.90 +Momenta zeroed out, time 24799.90 +Momenta zeroed out, time 24899.90 +Velocities reset to random values, time 24999.90 +Momenta zeroed out, time 24999.90 +Momenta zeroed out, time 25099.90 +Momenta zeroed out, time 25199.90 +Momenta zeroed out, time 25299.90 +Momenta zeroed out, time 25399.90 +Momenta zeroed out, time 25499.90 +Momenta zeroed out, time 25599.90 +Momenta zeroed out, time 25699.90 +Momenta zeroed out, time 25799.90 +Momenta zeroed out, time 25899.90 +Velocities reset to random values, time 25999.90 +Momenta zeroed out, time 25999.90 +Momenta zeroed out, time 26099.90 +Momenta zeroed out, time 26199.90 +Momenta zeroed out, time 26299.90 +Momenta zeroed out, time 26399.90 +Momenta zeroed out, time 26499.90 +Momenta zeroed out, time 26599.90 +Momenta zeroed out, time 26699.90 +Momenta zeroed out, time 26799.90 +Momenta zeroed out, time 26899.90 +Velocities reset to random values, time 26999.90 +Momenta zeroed out, time 26999.90 +Momenta zeroed out, time 27099.90 +Momenta zeroed out, time 27199.90 +Momenta zeroed out, time 27299.90 +Momenta zeroed out, time 27399.90 +Momenta zeroed out, time 27499.90 +Momenta zeroed out, time 27599.90 +Momenta zeroed out, time 27699.90 +Momenta zeroed out, time 27799.90 +Momenta zeroed out, time 27899.90 +Velocities reset to random values, time 27999.90 +Momenta zeroed out, time 27999.90 +Momenta zeroed out, time 28099.90 +Momenta zeroed out, time 28199.90 +Momenta zeroed out, time 28299.90 +Momenta zeroed out, time 28399.90 +Momenta zeroed out, time 28499.90 +Momenta zeroed out, time 28599.90 +Momenta zeroed out, time 28699.90 +Momenta zeroed out, time 28799.90 +Momenta zeroed out, time 28899.90 +Velocities reset to random values, time 28999.90 +Momenta zeroed out, time 28999.90 +Momenta zeroed out, time 29099.90 +Momenta zeroed out, time 29199.90 +Momenta zeroed out, time 29299.90 +Momenta zeroed out, time 29399.90 +Momenta zeroed out, time 29499.90 +Momenta zeroed out, time 29599.90 +Momenta zeroed out, time 29699.90 +Momenta zeroed out, time 29799.90 +Momenta zeroed out, time 29899.90 +Velocities reset to random values, time 29999.90 +Momenta zeroed out, time 29999.90 +Momenta zeroed out, time 30099.90 +Momenta zeroed out, time 30199.90 +Momenta zeroed out, time 30299.90 +Momenta zeroed out, time 30399.90 +Momenta zeroed out, time 30499.90 +Momenta zeroed out, time 30599.90 +Momenta zeroed out, time 30699.90 +Momenta zeroed out, time 30799.90 +Momenta zeroed out, time 30899.90 +Velocities reset to random values, time 30999.90 +Momenta zeroed out, time 30999.90 +Momenta zeroed out, time 31099.90 +Momenta zeroed out, time 31199.90 +Momenta zeroed out, time 31299.90 +Momenta zeroed out, time 31399.90 +Momenta zeroed out, time 31499.90 +Momenta zeroed out, time 31599.90 +Momenta zeroed out, time 31699.90 +Momenta zeroed out, time 31799.90 +Momenta zeroed out, time 31899.90 +Velocities reset to random values, time 31999.90 +Momenta zeroed out, time 31999.90 +Momenta zeroed out, time 32099.90 +Momenta zeroed out, time 32199.90 +Momenta zeroed out, time 32299.90 +Momenta zeroed out, time 32399.90 +Momenta zeroed out, time 32499.90 +Momenta zeroed out, time 32599.90 +Momenta zeroed out, time 32699.90 +Momenta zeroed out, time 32799.90 +Momenta zeroed out, time 32899.90 +Velocities reset to random values, time 32999.90 +Momenta zeroed out, time 32999.90 +Momenta zeroed out, time 33099.90 +Momenta zeroed out, time 33199.90 +Momenta zeroed out, time 33299.90 +Momenta zeroed out, time 33399.90 +Momenta zeroed out, time 33499.90 +Momenta zeroed out, time 33599.90 +Momenta zeroed out, time 33699.90 +Momenta zeroed out, time 33799.90 +Momenta zeroed out, time 33899.90 +Velocities reset to random values, time 33999.90 +Momenta zeroed out, time 33999.90 +Momenta zeroed out, time 34099.90 +Momenta zeroed out, time 34199.90 +Momenta zeroed out, time 34299.90 +Momenta zeroed out, time 34399.90 +Momenta zeroed out, time 34499.90 +Momenta zeroed out, time 34599.90 +Momenta zeroed out, time 34699.90 +Momenta zeroed out, time 34799.90 +Momenta zeroed out, time 34899.90 +Velocities reset to random values, time 34999.90 +Momenta zeroed out, time 34999.90 +Momenta zeroed out, time 35099.90 +Momenta zeroed out, time 35199.90 +Momenta zeroed out, time 35299.90 +Momenta zeroed out, time 35399.90 +Momenta zeroed out, time 35499.90 +Momenta zeroed out, time 35599.90 +Momenta zeroed out, time 35699.90 +Momenta zeroed out, time 35799.90 +Momenta zeroed out, time 35899.90 +Velocities reset to random values, time 35999.90 +Momenta zeroed out, time 35999.90 +Momenta zeroed out, time 36099.90 +Momenta zeroed out, time 36199.90 +Momenta zeroed out, time 36299.90 +Momenta zeroed out, time 36399.90 +Momenta zeroed out, time 36499.90 +Momenta zeroed out, time 36599.90 +Momenta zeroed out, time 36699.90 +Momenta zeroed out, time 36799.90 +Momenta zeroed out, time 36899.90 +Velocities reset to random values, time 36999.90 +Momenta zeroed out, time 36999.90 +Momenta zeroed out, time 37099.90 +Momenta zeroed out, time 37199.90 +Momenta zeroed out, time 37299.90 +Momenta zeroed out, time 37399.90 +Momenta zeroed out, time 37499.90 +Momenta zeroed out, time 37599.90 +Momenta zeroed out, time 37699.90 +Momenta zeroed out, time 37799.90 +Momenta zeroed out, time 37899.90 +Velocities reset to random values, time 37999.90 +Momenta zeroed out, time 37999.90 +Momenta zeroed out, time 38099.90 +Momenta zeroed out, time 38199.90 +Momenta zeroed out, time 38299.90 +Momenta zeroed out, time 38399.90 +Momenta zeroed out, time 38499.90 +Momenta zeroed out, time 38599.90 +Momenta zeroed out, time 38699.90 +Momenta zeroed out, time 38799.90 +Momenta zeroed out, time 38899.90 +Velocities reset to random values, time 38999.90 +Momenta zeroed out, time 38999.90 +Momenta zeroed out, time 39099.90 +Momenta zeroed out, time 39199.90 +Momenta zeroed out, time 39299.90 +Momenta zeroed out, time 39399.90 +Momenta zeroed out, time 39499.90 +Momenta zeroed out, time 39599.90 +Momenta zeroed out, time 39699.90 +Momenta zeroed out, time 39799.90 +Momenta zeroed out, time 39899.90 +Velocities reset to random values, time 39999.90 +Momenta zeroed out, time 39999.90 +Momenta zeroed out, time 40099.90 +Momenta zeroed out, time 40199.90 +Momenta zeroed out, time 40299.90 +Momenta zeroed out, time 40399.90 +Momenta zeroed out, time 40499.90 +Momenta zeroed out, time 40599.90 +Momenta zeroed out, time 40699.90 +Momenta zeroed out, time 40799.90 +Momenta zeroed out, time 40899.90 +Velocities reset to random values, time 40999.90 +Momenta zeroed out, time 40999.90 +Momenta zeroed out, time 41099.90 +Momenta zeroed out, time 41199.90 +Momenta zeroed out, time 41299.90 +Momenta zeroed out, time 41399.90 +Momenta zeroed out, time 41499.90 +Momenta zeroed out, time 41599.90 +Momenta zeroed out, time 41699.90 +Momenta zeroed out, time 41799.90 +Momenta zeroed out, time 41899.90 +Velocities reset to random values, time 41999.90 +Momenta zeroed out, time 41999.90 +Momenta zeroed out, time 42099.90 +Momenta zeroed out, time 42199.90 +Momenta zeroed out, time 42299.90 +Momenta zeroed out, time 42399.90 +Momenta zeroed out, time 42499.90 +Momenta zeroed out, time 42599.90 +Momenta zeroed out, time 42699.90 +Momenta zeroed out, time 42799.90 +Momenta zeroed out, time 42899.90 +Velocities reset to random values, time 42999.90 +Momenta zeroed out, time 42999.90 +Momenta zeroed out, time 43099.90 +Momenta zeroed out, time 43199.90 +Momenta zeroed out, time 43299.90 +Momenta zeroed out, time 43399.90 +Momenta zeroed out, time 43499.90 +Momenta zeroed out, time 43599.90 +Momenta zeroed out, time 43699.90 +Momenta zeroed out, time 43799.90 +Momenta zeroed out, time 43899.90 +Velocities reset to random values, time 43999.90 +Momenta zeroed out, time 43999.90 +Momenta zeroed out, time 44099.90 +Momenta zeroed out, time 44199.90 +Momenta zeroed out, time 44299.90 +Momenta zeroed out, time 44399.90 +Momenta zeroed out, time 44499.90 +Momenta zeroed out, time 44599.90 +Momenta zeroed out, time 44699.90 +Momenta zeroed out, time 44799.90 +Momenta zeroed out, time 44899.90 +Velocities reset to random values, time 44999.90 +Momenta zeroed out, time 44999.90 +Momenta zeroed out, time 45099.90 +Momenta zeroed out, time 45199.90 +Momenta zeroed out, time 45299.90 +Momenta zeroed out, time 45399.90 +Momenta zeroed out, time 45499.90 +Momenta zeroed out, time 45599.90 +Momenta zeroed out, time 45699.90 +Momenta zeroed out, time 45799.90 +Momenta zeroed out, time 45899.90 +Velocities reset to random values, time 45999.90 +Momenta zeroed out, time 45999.90 +Momenta zeroed out, time 46099.90 +Momenta zeroed out, time 46199.90 +Momenta zeroed out, time 46299.90 +Momenta zeroed out, time 46399.90 +Momenta zeroed out, time 46499.90 +Momenta zeroed out, time 46599.90 +Momenta zeroed out, time 46699.90 +Momenta zeroed out, time 46799.90 +Momenta zeroed out, time 46899.90 +Velocities reset to random values, time 46999.90 +Momenta zeroed out, time 46999.90 +Momenta zeroed out, time 47099.90 +Momenta zeroed out, time 47199.90 +Momenta zeroed out, time 47299.90 +Momenta zeroed out, time 47399.90 +Momenta zeroed out, time 47499.90 +Momenta zeroed out, time 47599.90 +Momenta zeroed out, time 47699.90 +Momenta zeroed out, time 47799.90 +Momenta zeroed out, time 47899.90 +Velocities reset to random values, time 47999.90 +Momenta zeroed out, time 47999.90 +Momenta zeroed out, time 48099.90 +Momenta zeroed out, time 48199.90 +Momenta zeroed out, time 48299.90 +Momenta zeroed out, time 48399.90 +Momenta zeroed out, time 48499.90 +Momenta zeroed out, time 48599.90 +Momenta zeroed out, time 48699.90 +Momenta zeroed out, time 48799.90 +Momenta zeroed out, time 48899.90 +Velocities reset to random values, time 48999.90 +Momenta zeroed out, time 48999.90 +Momenta zeroed out, time 49099.90 +Momenta zeroed out, time 49199.90 +Momenta zeroed out, time 49299.90 +Momenta zeroed out, time 49399.90 +Momenta zeroed out, time 49499.90 +Momenta zeroed out, time 49599.90 +Momenta zeroed out, time 49699.90 +Momenta zeroed out, time 49799.90 +Momenta zeroed out, time 49899.90 +Velocities reset to random values, time 49999.90 +Momenta zeroed out, time 49999.90 +Momenta zeroed out, time 50099.90 +Momenta zeroed out, time 50199.90 +Momenta zeroed out, time 50299.90 +Momenta zeroed out, time 50399.90 +Momenta zeroed out, time 50499.90 +Momenta zeroed out, time 50599.90 +Momenta zeroed out, time 50699.90 +Momenta zeroed out, time 50799.90 +Momenta zeroed out, time 50899.90 +Velocities reset to random values, time 50999.90 +Momenta zeroed out, time 50999.90 +Momenta zeroed out, time 51099.90 +Momenta zeroed out, time 51199.90 +Momenta zeroed out, time 51299.90 +Momenta zeroed out, time 51399.90 +Momenta zeroed out, time 51499.90 +Momenta zeroed out, time 51599.90 +Momenta zeroed out, time 51699.90 +Momenta zeroed out, time 51799.90 +Momenta zeroed out, time 51899.90 +Velocities reset to random values, time 51999.90 +Momenta zeroed out, time 51999.90 +Momenta zeroed out, time 52099.90 +Momenta zeroed out, time 52199.90 +Momenta zeroed out, time 52299.90 +Momenta zeroed out, time 52399.90 +Momenta zeroed out, time 52499.90 +Momenta zeroed out, time 52599.90 +Momenta zeroed out, time 52699.90 +Momenta zeroed out, time 52799.90 +Momenta zeroed out, time 52899.90 +Velocities reset to random values, time 52999.90 +Momenta zeroed out, time 52999.90 +Momenta zeroed out, time 53099.90 +Momenta zeroed out, time 53199.90 +Momenta zeroed out, time 53299.90 +Momenta zeroed out, time 53399.90 +Momenta zeroed out, time 53499.90 +Momenta zeroed out, time 53599.90 +Momenta zeroed out, time 53699.90 +Momenta zeroed out, time 53799.90 +Momenta zeroed out, time 53899.90 +Velocities reset to random values, time 53999.90 +Momenta zeroed out, time 53999.90 +Momenta zeroed out, time 54099.90 +Momenta zeroed out, time 54199.90 +Momenta zeroed out, time 54299.90 +Momenta zeroed out, time 54399.90 +Momenta zeroed out, time 54499.90 +Momenta zeroed out, time 54599.90 +Momenta zeroed out, time 54699.90 +Momenta zeroed out, time 54799.90 +Momenta zeroed out, time 54899.90 +Velocities reset to random values, time 54999.90 +Momenta zeroed out, time 54999.90 +Momenta zeroed out, time 55099.90 +Momenta zeroed out, time 55199.90 +Momenta zeroed out, time 55299.90 +Momenta zeroed out, time 55399.90 +Momenta zeroed out, time 55499.90 +Momenta zeroed out, time 55599.90 +Momenta zeroed out, time 55699.90 +Momenta zeroed out, time 55799.90 +Momenta zeroed out, time 55899.90 +Velocities reset to random values, time 55999.90 +Momenta zeroed out, time 55999.90 +Momenta zeroed out, time 56099.90 +Momenta zeroed out, time 56199.90 +Momenta zeroed out, time 56299.90 +Momenta zeroed out, time 56399.90 +Momenta zeroed out, time 56499.90 +Momenta zeroed out, time 56599.90 +Momenta zeroed out, time 56699.90 +Momenta zeroed out, time 56799.90 +Momenta zeroed out, time 56899.90 +Velocities reset to random values, time 56999.90 +Momenta zeroed out, time 56999.90 +Momenta zeroed out, time 57099.90 +Momenta zeroed out, time 57199.90 +Momenta zeroed out, time 57299.90 +Momenta zeroed out, time 57399.90 +Momenta zeroed out, time 57499.90 +Momenta zeroed out, time 57599.90 +Momenta zeroed out, time 57699.90 +Momenta zeroed out, time 57799.90 +Momenta zeroed out, time 57899.90 +Velocities reset to random values, time 57999.90 +Momenta zeroed out, time 57999.90 +Momenta zeroed out, time 58099.90 +Momenta zeroed out, time 58199.90 +Momenta zeroed out, time 58299.90 +Momenta zeroed out, time 58399.90 +Momenta zeroed out, time 58499.90 +Momenta zeroed out, time 58599.90 +Momenta zeroed out, time 58699.90 +Momenta zeroed out, time 58799.90 +Momenta zeroed out, time 58899.90 +Velocities reset to random values, time 58999.90 +Momenta zeroed out, time 58999.90 +Momenta zeroed out, time 59099.90 +Momenta zeroed out, time 59199.90 +Momenta zeroed out, time 59299.90 +Momenta zeroed out, time 59399.90 +Momenta zeroed out, time 59499.90 +Momenta zeroed out, time 59599.90 +Momenta zeroed out, time 59699.90 +Momenta zeroed out, time 59799.90 +Momenta zeroed out, time 59899.90 +Velocities reset to random values, time 59999.90 +Momenta zeroed out, time 59999.90 +Momenta zeroed out, time 60099.90 +Momenta zeroed out, time 60199.90 +Momenta zeroed out, time 60299.90 +Momenta zeroed out, time 60399.90 +Momenta zeroed out, time 60499.90 +Momenta zeroed out, time 60599.90 +Momenta zeroed out, time 60699.90 +Momenta zeroed out, time 60799.90 +Momenta zeroed out, time 60899.90 +Velocities reset to random values, time 60999.90 +Momenta zeroed out, time 60999.90 +Momenta zeroed out, time 61099.90 +Momenta zeroed out, time 61199.90 +Momenta zeroed out, time 61299.90 +Momenta zeroed out, time 61399.90 +Momenta zeroed out, time 61499.90 +Momenta zeroed out, time 61599.90 +Momenta zeroed out, time 61699.90 +Momenta zeroed out, time 61799.90 +Momenta zeroed out, time 61899.90 +Velocities reset to random values, time 61999.90 +Momenta zeroed out, time 61999.90 +Momenta zeroed out, time 62099.90 +Momenta zeroed out, time 62199.90 +Momenta zeroed out, time 62299.90 +Momenta zeroed out, time 62399.90 +Momenta zeroed out, time 62499.90 +Momenta zeroed out, time 62599.90 +Momenta zeroed out, time 62699.90 +Momenta zeroed out, time 62799.90 +Momenta zeroed out, time 62899.90 +Velocities reset to random values, time 62999.90 +Momenta zeroed out, time 62999.90 +Momenta zeroed out, time 63099.90 +Momenta zeroed out, time 63199.90 +Momenta zeroed out, time 63299.80 +Momenta zeroed out, time 63399.80 +Momenta zeroed out, time 63499.80 +Momenta zeroed out, time 63599.80 +Momenta zeroed out, time 63699.80 +Momenta zeroed out, time 63799.80 +Momenta zeroed out, time 63899.80 +Velocities reset to random values, time 63999.80 +Momenta zeroed out, time 63999.80 +Momenta zeroed out, time 64099.80 +Momenta zeroed out, time 64199.80 +Momenta zeroed out, time 64299.80 +Momenta zeroed out, time 64399.80 +Momenta zeroed out, time 64499.80 +Momenta zeroed out, time 64599.80 +Momenta zeroed out, time 64699.80 +Momenta zeroed out, time 64799.80 +Momenta zeroed out, time 64899.80 +Velocities reset to random values, time 64999.80 +Momenta zeroed out, time 64999.80 +Momenta zeroed out, time 65099.80 +Momenta zeroed out, time 65199.80 +Momenta zeroed out, time 65299.80 +Momenta zeroed out, time 65399.80 +Momenta zeroed out, time 65499.80 +Momenta zeroed out, time 65599.80 +Momenta zeroed out, time 65699.80 +Momenta zeroed out, time 65799.80 +Momenta zeroed out, time 65899.80 +Velocities reset to random values, time 65999.80 +Momenta zeroed out, time 65999.80 +Momenta zeroed out, time 66099.80 +Momenta zeroed out, time 66199.80 +Momenta zeroed out, time 66299.80 +Momenta zeroed out, time 66399.80 +Momenta zeroed out, time 66499.80 +Momenta zeroed out, time 66599.80 +Momenta zeroed out, time 66699.80 +Momenta zeroed out, time 66799.80 +Momenta zeroed out, time 66899.80 +Velocities reset to random values, time 66999.80 +Momenta zeroed out, time 66999.80 +Momenta zeroed out, time 67099.80 +Momenta zeroed out, time 67199.80 +Momenta zeroed out, time 67299.80 +Momenta zeroed out, time 67399.80 +Momenta zeroed out, time 67499.80 +Momenta zeroed out, time 67599.80 +Momenta zeroed out, time 67699.80 +Momenta zeroed out, time 67799.80 +Momenta zeroed out, time 67899.80 +Velocities reset to random values, time 67999.80 +Momenta zeroed out, time 67999.80 +Momenta zeroed out, time 68099.80 +Momenta zeroed out, time 68199.80 +Momenta zeroed out, time 68299.80 +Momenta zeroed out, time 68399.80 +Momenta zeroed out, time 68499.80 +Momenta zeroed out, time 68599.80 +Momenta zeroed out, time 68699.80 +Momenta zeroed out, time 68799.80 +Momenta zeroed out, time 68899.80 +Velocities reset to random values, time 68999.80 +Momenta zeroed out, time 68999.80 +Momenta zeroed out, time 69099.80 +Momenta zeroed out, time 69199.80 +Momenta zeroed out, time 69299.80 +Momenta zeroed out, time 69399.80 +Momenta zeroed out, time 69499.80 +Momenta zeroed out, time 69599.80 +Momenta zeroed out, time 69699.80 +Momenta zeroed out, time 69799.80 +Momenta zeroed out, time 69899.80 +Velocities reset to random values, time 69999.80 +Momenta zeroed out, time 69999.80 +Momenta zeroed out, time 70099.80 +Momenta zeroed out, time 70199.80 +Momenta zeroed out, time 70299.80 +Momenta zeroed out, time 70399.80 +Momenta zeroed out, time 70499.80 +Momenta zeroed out, time 70599.80 +Momenta zeroed out, time 70699.80 +Momenta zeroed out, time 70799.80 +Momenta zeroed out, time 70899.80 +Velocities reset to random values, time 70999.80 +Momenta zeroed out, time 70999.80 +Momenta zeroed out, time 71099.80 +Momenta zeroed out, time 71199.80 +Momenta zeroed out, time 71299.80 +Momenta zeroed out, time 71399.80 +Momenta zeroed out, time 71499.80 +Momenta zeroed out, time 71599.80 +Momenta zeroed out, time 71699.80 +Momenta zeroed out, time 71799.80 +Momenta zeroed out, time 71899.80 +Velocities reset to random values, time 71999.80 +Momenta zeroed out, time 71999.80 +Momenta zeroed out, time 72099.80 +Momenta zeroed out, time 72199.80 +Momenta zeroed out, time 72299.80 +Momenta zeroed out, time 72399.80 +Momenta zeroed out, time 72499.80 +Momenta zeroed out, time 72599.80 +Momenta zeroed out, time 72699.80 +Momenta zeroed out, time 72799.80 +Momenta zeroed out, time 72899.80 +Velocities reset to random values, time 72999.80 +Momenta zeroed out, time 72999.80 +Momenta zeroed out, time 73099.80 +Momenta zeroed out, time 73199.80 +Momenta zeroed out, time 73299.80 +Momenta zeroed out, time 73399.80 +Momenta zeroed out, time 73499.80 +Momenta zeroed out, time 73599.80 +Momenta zeroed out, time 73699.80 +Momenta zeroed out, time 73799.80 +Momenta zeroed out, time 73899.80 +Velocities reset to random values, time 73999.80 +Momenta zeroed out, time 73999.80 +Momenta zeroed out, time 74099.80 +Momenta zeroed out, time 74199.80 +Momenta zeroed out, time 74299.80 +Momenta zeroed out, time 74399.80 +Momenta zeroed out, time 74499.80 +Momenta zeroed out, time 74599.80 +Momenta zeroed out, time 74699.80 +Momenta zeroed out, time 74799.80 +Momenta zeroed out, time 74899.80 +Velocities reset to random values, time 74999.80 +Momenta zeroed out, time 74999.80 +Momenta zeroed out, time 75099.80 +Momenta zeroed out, time 75199.80 +Momenta zeroed out, time 75299.80 +Momenta zeroed out, time 75399.80 +Momenta zeroed out, time 75499.80 +Momenta zeroed out, time 75599.80 +Momenta zeroed out, time 75699.80 +Momenta zeroed out, time 75799.80 +Momenta zeroed out, time 75899.80 +Velocities reset to random values, time 75999.80 +Momenta zeroed out, time 75999.80 +Momenta zeroed out, time 76099.80 +Momenta zeroed out, time 76199.80 +Momenta zeroed out, time 76299.80 +Momenta zeroed out, time 76399.80 +Momenta zeroed out, time 76499.80 +Momenta zeroed out, time 76599.80 +Momenta zeroed out, time 76699.80 +Momenta zeroed out, time 76799.80 +Momenta zeroed out, time 76899.80 +Velocities reset to random values, time 76999.80 +Momenta zeroed out, time 76999.80 +Momenta zeroed out, time 77099.80 +Momenta zeroed out, time 77199.80 +Momenta zeroed out, time 77299.80 +Momenta zeroed out, time 77399.80 +Momenta zeroed out, time 77499.80 +Momenta zeroed out, time 77599.80 +Momenta zeroed out, time 77699.80 +Momenta zeroed out, time 77799.80 +Momenta zeroed out, time 77899.80 +Velocities reset to random values, time 77999.80 +Momenta zeroed out, time 77999.80 +Momenta zeroed out, time 78099.80 +Momenta zeroed out, time 78199.80 +Momenta zeroed out, time 78299.80 +Momenta zeroed out, time 78399.80 +Momenta zeroed out, time 78499.80 +Momenta zeroed out, time 78599.80 +Momenta zeroed out, time 78699.80 +Momenta zeroed out, time 78799.80 +Momenta zeroed out, time 78899.80 +Velocities reset to random values, time 78999.80 +Momenta zeroed out, time 78999.80 +Momenta zeroed out, time 79099.80 +Momenta zeroed out, time 79199.80 +Momenta zeroed out, time 79299.80 +Momenta zeroed out, time 79399.80 +Momenta zeroed out, time 79499.80 +Momenta zeroed out, time 79599.80 +Momenta zeroed out, time 79699.80 +Momenta zeroed out, time 79799.80 +Momenta zeroed out, time 79899.80 +Velocities reset to random values, time 79999.80 +Momenta zeroed out, time 79999.80 +Momenta zeroed out, time 80099.80 +Momenta zeroed out, time 80199.80 +Momenta zeroed out, time 80299.80 +Momenta zeroed out, time 80399.80 +Momenta zeroed out, time 80499.80 +Momenta zeroed out, time 80599.80 +Momenta zeroed out, time 80699.80 +Momenta zeroed out, time 80799.80 +Momenta zeroed out, time 80899.80 +Velocities reset to random values, time 80999.80 +Momenta zeroed out, time 80999.80 +Momenta zeroed out, time 81099.80 +Momenta zeroed out, time 81199.80 +Momenta zeroed out, time 81299.80 +Momenta zeroed out, time 81399.80 +Momenta zeroed out, time 81499.80 +Momenta zeroed out, time 81599.80 +Momenta zeroed out, time 81699.80 +Momenta zeroed out, time 81799.80 +Momenta zeroed out, time 81899.80 +Velocities reset to random values, time 81999.80 +Momenta zeroed out, time 81999.80 +Momenta zeroed out, time 82099.80 +Momenta zeroed out, time 82199.80 +Momenta zeroed out, time 82299.80 +Momenta zeroed out, time 82399.80 +Momenta zeroed out, time 82499.80 +Momenta zeroed out, time 82599.80 +Momenta zeroed out, time 82699.80 +Momenta zeroed out, time 82799.80 +Momenta zeroed out, time 82899.80 +Velocities reset to random values, time 82999.80 +Momenta zeroed out, time 82999.80 +Momenta zeroed out, time 83099.80 +Momenta zeroed out, time 83199.80 +Momenta zeroed out, time 83299.80 +Momenta zeroed out, time 83399.80 +Momenta zeroed out, time 83499.80 +Momenta zeroed out, time 83599.80 +Momenta zeroed out, time 83699.80 +Momenta zeroed out, time 83799.80 +Momenta zeroed out, time 83899.80 +Velocities reset to random values, time 83999.80 +Momenta zeroed out, time 83999.80 +Momenta zeroed out, time 84099.80 +Momenta zeroed out, time 84199.80 +Momenta zeroed out, time 84299.80 +Momenta zeroed out, time 84399.80 +Momenta zeroed out, time 84499.80 +Momenta zeroed out, time 84599.80 +Momenta zeroed out, time 84699.80 +Momenta zeroed out, time 84799.80 +Momenta zeroed out, time 84899.80 +Velocities reset to random values, time 84999.80 +Momenta zeroed out, time 84999.80 +Momenta zeroed out, time 85099.80 +Momenta zeroed out, time 85199.80 +Momenta zeroed out, time 85299.80 +Momenta zeroed out, time 85399.80 +Momenta zeroed out, time 85499.80 +Momenta zeroed out, time 85599.80 +Momenta zeroed out, time 85699.80 +Momenta zeroed out, time 85799.80 +Momenta zeroed out, time 85899.80 +Velocities reset to random values, time 85999.80 +Momenta zeroed out, time 85999.80 +Momenta zeroed out, time 86099.80 +Momenta zeroed out, time 86199.80 +Momenta zeroed out, time 86299.80 +Momenta zeroed out, time 86399.80 +Momenta zeroed out, time 86499.80 +Momenta zeroed out, time 86599.80 +Momenta zeroed out, time 86699.80 +Momenta zeroed out, time 86799.80 +Momenta zeroed out, time 86899.80 +Velocities reset to random values, time 86999.80 +Momenta zeroed out, time 86999.80 +Momenta zeroed out, time 87099.80 +Momenta zeroed out, time 87199.80 +Momenta zeroed out, time 87299.80 +Momenta zeroed out, time 87399.80 +Momenta zeroed out, time 87499.80 +Momenta zeroed out, time 87599.80 +Momenta zeroed out, time 87699.80 +Momenta zeroed out, time 87799.80 +Momenta zeroed out, time 87899.80 +Velocities reset to random values, time 87999.80 +Momenta zeroed out, time 87999.80 +Momenta zeroed out, time 88099.80 +Momenta zeroed out, time 88199.80 +Momenta zeroed out, time 88299.80 +Momenta zeroed out, time 88399.80 +Momenta zeroed out, time 88499.80 +Momenta zeroed out, time 88599.80 +Momenta zeroed out, time 88699.80 +Momenta zeroed out, time 88799.80 +Momenta zeroed out, time 88899.80 +Velocities reset to random values, time 88999.80 +Momenta zeroed out, time 88999.80 +Momenta zeroed out, time 89099.80 +Momenta zeroed out, time 89199.80 +Momenta zeroed out, time 89299.80 +Momenta zeroed out, time 89399.80 +Momenta zeroed out, time 89499.80 +Momenta zeroed out, time 89599.80 +Momenta zeroed out, time 89699.80 +Momenta zeroed out, time 89799.80 +Momenta zeroed out, time 89899.80 +Velocities reset to random values, time 89999.80 +Momenta zeroed out, time 89999.80 +Momenta zeroed out, time 90099.80 +Momenta zeroed out, time 90199.80 +Momenta zeroed out, time 90299.80 +Momenta zeroed out, time 90399.80 +Momenta zeroed out, time 90499.80 +Momenta zeroed out, time 90599.80 +Momenta zeroed out, time 90699.80 +Momenta zeroed out, time 90799.80 +Momenta zeroed out, time 90899.80 +Velocities reset to random values, time 90999.80 +Momenta zeroed out, time 90999.80 +Momenta zeroed out, time 91099.80 +Momenta zeroed out, time 91199.80 +Momenta zeroed out, time 91299.80 +Momenta zeroed out, time 91399.80 +Momenta zeroed out, time 91499.80 +Momenta zeroed out, time 91599.80 +Momenta zeroed out, time 91699.80 +Momenta zeroed out, time 91799.80 +Momenta zeroed out, time 91899.80 +Velocities reset to random values, time 91999.80 +Momenta zeroed out, time 91999.80 +Momenta zeroed out, time 92099.80 +Momenta zeroed out, time 92199.80 +Momenta zeroed out, time 92299.80 +Momenta zeroed out, time 92399.80 +Momenta zeroed out, time 92499.80 +Momenta zeroed out, time 92599.80 +Momenta zeroed out, time 92699.80 +Momenta zeroed out, time 92799.80 +Momenta zeroed out, time 92899.80 +Velocities reset to random values, time 92999.80 +Momenta zeroed out, time 92999.80 +Momenta zeroed out, time 93099.80 +Momenta zeroed out, time 93199.80 +Momenta zeroed out, time 93299.80 +Momenta zeroed out, time 93399.80 +Momenta zeroed out, time 93499.80 +Momenta zeroed out, time 93599.80 +Momenta zeroed out, time 93699.80 +Momenta zeroed out, time 93799.80 +Momenta zeroed out, time 93899.80 +Velocities reset to random values, time 93999.80 +Momenta zeroed out, time 93999.80 +Momenta zeroed out, time 94099.80 +Momenta zeroed out, time 94199.80 +Momenta zeroed out, time 94299.80 +Momenta zeroed out, time 94399.80 +Momenta zeroed out, time 94499.80 +Momenta zeroed out, time 94599.80 +Momenta zeroed out, time 94699.80 +Momenta zeroed out, time 94799.80 +Momenta zeroed out, time 94899.80 +Velocities reset to random values, time 94999.80 +Momenta zeroed out, time 94999.80 +Momenta zeroed out, time 95099.80 +Momenta zeroed out, time 95199.80 +Momenta zeroed out, time 95299.80 +Momenta zeroed out, time 95399.80 +Momenta zeroed out, time 95499.80 +Momenta zeroed out, time 95599.80 +Momenta zeroed out, time 95699.80 +Momenta zeroed out, time 95799.80 +Momenta zeroed out, time 95899.80 +Velocities reset to random values, time 95999.80 +Momenta zeroed out, time 95999.80 +Momenta zeroed out, time 96099.80 +Momenta zeroed out, time 96199.80 +Momenta zeroed out, time 96299.80 +Momenta zeroed out, time 96399.80 +Momenta zeroed out, time 96499.80 +Momenta zeroed out, time 96599.80 +Momenta zeroed out, time 96699.80 +Momenta zeroed out, time 96799.80 +Momenta zeroed out, time 96899.80 +Velocities reset to random values, time 96999.80 +Momenta zeroed out, time 96999.80 +Momenta zeroed out, time 97099.80 +Momenta zeroed out, time 97199.80 +Momenta zeroed out, time 97299.80 +Momenta zeroed out, time 97399.80 +Momenta zeroed out, time 97499.80 +Momenta zeroed out, time 97599.80 +Momenta zeroed out, time 97699.80 +Momenta zeroed out, time 97799.80 +Momenta zeroed out, time 97899.80 +Velocities reset to random values, time 97999.80 +Momenta zeroed out, time 97999.80 +Momenta zeroed out, time 98099.80 +Momenta zeroed out, time 98199.80 +Momenta zeroed out, time 98299.80 +Momenta zeroed out, time 98399.80 +Momenta zeroed out, time 98499.80 +Momenta zeroed out, time 98599.80 +Momenta zeroed out, time 98699.80 +Momenta zeroed out, time 98799.80 +Momenta zeroed out, time 98899.80 +Velocities reset to random values, time 98999.80 +Momenta zeroed out, time 98999.80 +Momenta zeroed out, time 99099.80 +Momenta zeroed out, time 99199.80 +Momenta zeroed out, time 99299.80 +Momenta zeroed out, time 99399.80 +Momenta zeroed out, time 99499.80 +Momenta zeroed out, time 99599.80 +Momenta zeroed out, time 99699.80 +Momenta zeroed out, time 99799.80 +Momenta zeroed out, time 99899.80 +Velocities reset to random values, time 99999.80 +Momenta zeroed out, time 99999.80 + + +=================================== Timing =================================== + + MD calculations setup: 3.90625E-03 + Energy & gradient evaluation: 2.74824E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.08977E+02 + + +============================ End of MD calculation =========================== diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/start.mat b/examples/unres/new/microcanonical/VTS/ff_1l2y/start.mat new file mode 100755 index 0000000..d87ff7f --- /dev/null +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/start.mat @@ -0,0 +1,12 @@ +#PBS -N micro-vts-1l2y +#PBS -q dque +#PBS -l nodes=1:ppn=8 +# #PBS -l mem=4gb +#PBS -l walltime=2:00:00 + +setenv MPIRUN "/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/bin/mpirun " +setenv NPROCS `cat $PBS_NODEFILE | wc -l` + +cd $PBS_O_WORKDIR +$MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS unres.csh + diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/unres.csh b/examples/unres/new/microcanonical/VTS/ff_1l2y/unres.csh new file mode 100755 index 0000000..9ae4bdb --- /dev/null +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/unres.csh @@ -0,0 +1,29 @@ +#!/bin/csh +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1L2Y_micro +setenv OUT1FILE YES +#----------------------------------------------------------------------------- +#setenv UNRES_BIN /users/czarek/UNRES/export_v3/bin/unres_120111_mpich1_newparm.exe +#setenv UNRES_BIN /users/pk376/unres3/master/bin/unres/MD/unres_MD_Tc-pgf90.exe +setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe +#----------------------------------------------------------------------------- +#setenv DD /users/czarek/UNRES/export_v3/PARAM +setenv DD /users/aks255/newUNRES/unres/PARAM +setenv BONDPAR $DD/bond_AM1.parm +setenv THETPAR $DD/theta_abinitio.parm +setenv THETPARPDB $DD/thetaml.5parm +setenv ROTPARPDB $DD/scgauss.parm +setenv ROTPAR $DD/rotamers_AM1_aura.10022007.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/scinter_${POT}.parm +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +#setenv SCCORPAR $DD/rotcorr_AM1.parm +setenv SCCORPAR $DD/sccor_pdb_shelly.dat +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +setenv PRINT_PARM NO +#----------------------------------------------------------------------------- +$UNRES_BIN $* diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.inp b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.inp new file mode 100644 index 0000000..cea8267 --- /dev/null +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.inp @@ -0,0 +1,15 @@ +1L2Y microcanonical simulation with VTS algorithm in ff_gab +SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 tbf & +tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=64 +WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & +WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & +WVDWPP=0.11371 WHPB=1.00000 & +CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0 +../../../1L2Y.pdb +22 + D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO + SER D + 0 + 0 diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.intin b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.out_GB000 b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.out_GB000 new file mode 100644 index 0000000..70f2ed8 --- /dev/null +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.out_GB000 @@ -0,0 +1,1542 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_micro.inp + Output file : 1L2Y_micro.out_GB000 + + Sidechain potential file : + /users/adam/unres//PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc + SCp potential file : /users/adam/unres//PARAM/scp.parm + Electrostatic potential file : /users/adam/unres//PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/adam/unres//PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : /users/adam/unres//PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/adam/unres//PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/adam/unres//PARAM/rotcorr_AM1.parm + Bond & inertia constant file : /users/adam/unres//PARAM/bond.parm + Bending parameter file : /users/adam/unres//PARAM/thetaml.5parm + Rotamer parameter file : /users/adam/unres//PARAM/scgauss.parm + Threading database : /users/adam/unres//PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 2.5 build 62 + compiled Sun May 13 16:07:22 2012 + compiled by adam@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.9-69.fc13.x86_64 + OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -O3 -ip -w + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 2 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 1000000 + Initial time step of numerical integration: 0.10000 natural units + 4.89000 fs +A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. +Short-range force cutoff 2.00 lambda 0.30 +Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 +Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 + Maximum velocity threshold to reduce velocities: 20.00000 + Frequency of property output: 10000 + Frequency of coordinate output: 10000 +Berendsen bath calculation + Temperature: 300.00000 + Coupling constant (tau): 1.00000 +Momenta will be reset at zero every 1000 steps +Velocities will be reset at random every 10000 steps + +============================== End of MD run setup ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file ../../../1L2Y.pdb + Nres: 21 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 + 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 + 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 + 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 + 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 + 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 + 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 + 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 + 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 + 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 + 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 + 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 + 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 + 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 + 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 + 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 + 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 + 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 + 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 + 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 + 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 + 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 +nsup= 20 nstart_sup= 2 + ITEL + 1 21 0 + 2 14 1 + 3 5 1 + 4 8 1 + 5 4 1 + 6 13 1 + 7 7 1 + 8 5 1 + 9 19 1 + 10 16 1 + 11 10 1 + 12 10 2 + 13 20 1 + 14 12 1 + 15 12 1 + 16 10 1 + 17 18 2 + 18 20 2 + 19 20 2 + 20 20 1 + 21 12 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +ASN 2 -180.0 180.0 +LEU 3 -180.0 180.0 +TYR 4 -180.0 180.0 +ILE 5 -180.0 180.0 +GLN 6 -180.0 180.0 +TRP 7 -180.0 180.0 +LEU 8 -180.0 180.0 +LYS 9 -180.0 180.0 +ASP 10 -180.0 180.0 +GLY 11 -180.0 180.0 +GLY 12 -180.0 180.0 +PRO 13 -180.0 180.0 +SER 14 -180.0 180.0 +SER 15 -180.0 180.0 +GLY 16 -180.0 180.0 +ARG 17 -180.0 180.0 +PRO 18 -180.0 180.0 +PRO 19 -180.0 180.0 +PRO 20 -180.0 180.0 +SER 21 -180.0 180.0 +D 22 -180.0 180.0 +nsup= 20 + nsup= 20 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 21 + IZ_SC= 0 + Contact order: 0.308441558441558 + Shifting contacts: 2 2 + 1 ILE 5 ASN 2 + 2 TRP 7 TYR 4 + 3 LEU 8 TYR 4 + 4 LEU 8 ILE 5 + 5 LYS 9 GLN 6 + 6 GLY 12 TRP 7 + 7 GLY 12 LEU 8 + 8 SER 14 GLY 11 + 9 SER 15 ASP 10 + 10 SER 15 GLY 11 + 11 PRO 19 TRP 7 + 12 PRO 20 LEU 3 + 13 PRO 20 TYR 4 + 14 PRO 20 TRP 7 +Extended chain initial geometry. + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000 +GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Mesoscopic molecular dynamics (MD) calculation. + +******************************************************************************** + + Calling chainbuild +====================MD calculation start==================== + Initial velocities randomly generated + Initial velocities + 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778 + 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342 + 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277 + 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707 + 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511 + 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531 + 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722 + 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594 + 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329 + 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000 + 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000 + 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057 + 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398 + 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655 + 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000 + 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245 + 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907 + 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978 + 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270 + 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957 + 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + 3.226027363508501E-017 2.674744206453251E-017 6.125368411725002E-018 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044 +LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795 +TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147 +ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530 +GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291 +TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994 +LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795 +LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786 +ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078 +GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000 +GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000 +PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456 +SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587 +SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587 +GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000 +ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767 +PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456 +PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456 +PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456 +SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587 +D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 180.000 180.000 +GLY 12 3.800 90.000 180.000 0.000 180.000 180.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 180.000 180.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 180.000 180.000 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -1.680592E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -7.520330E+00 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching) +EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending) +ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 2.664535E-15 WEIGHT= 1.985990D+00 (torsional) +ETORSD= -2.547586E+00 WEIGHT= 1.570690D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -4.501075E+00 WEIGHT= 4.288700D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.197932E+01 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= -1.258124E+00 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= 9.498513E+00 WEIGHT= 6.623000D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 2.482802E+01 (total) + +Initial: + Kinetic energy 3.16218E+01 + potential energy 2.48280E+01 + total energy 5.64498E+01 + + maximum acceleration 7.07629E-01 + +Momenta zeroed out, time 99.90 +Momenta zeroed out, time 199.90 +Momenta zeroed out, time 299.90 +Momenta zeroed out, time 399.90 +Momenta zeroed out, time 499.90 +Momenta zeroed out, time 599.90 +Momenta zeroed out, time 699.90 +Momenta zeroed out, time 799.90 +Momenta zeroed out, time 899.90 +Velocities reset to random values, time 999.90 +Momenta zeroed out, time 999.90 +Momenta zeroed out, time 1099.90 +Momenta zeroed out, time 1199.90 +Momenta zeroed out, time 1299.90 +Momenta zeroed out, time 1399.90 +Momenta zeroed out, time 1499.90 +Momenta zeroed out, time 1599.90 +Momenta zeroed out, time 1699.90 +Momenta zeroed out, time 1799.90 +Momenta zeroed out, time 1899.90 +Velocities reset to random values, time 1999.90 +Momenta zeroed out, time 1999.90 +Momenta zeroed out, time 2099.90 +Momenta zeroed out, time 2199.90 +Momenta zeroed out, time 2299.90 +Momenta zeroed out, time 2399.90 +Momenta zeroed out, time 2499.90 +Momenta zeroed out, time 2599.90 +Momenta zeroed out, time 2699.90 +Momenta zeroed out, time 2799.90 +Momenta zeroed out, time 2899.90 +Velocities reset to random values, time 2999.90 +Momenta zeroed out, time 2999.90 +Momenta zeroed out, time 3099.90 +Momenta zeroed out, time 3199.90 +Momenta zeroed out, time 3299.90 +Momenta zeroed out, time 3399.90 +Momenta zeroed out, time 3499.90 +Momenta zeroed out, time 3599.90 +Momenta zeroed out, time 3699.90 +Momenta zeroed out, time 3799.90 +Momenta zeroed out, time 3899.90 +Velocities reset to random values, time 3999.90 +Momenta zeroed out, time 3999.90 +Momenta zeroed out, time 4099.90 +Momenta zeroed out, time 4199.90 +Momenta zeroed out, time 4299.90 +Momenta zeroed out, time 4399.90 +Momenta zeroed out, time 4499.90 +Momenta zeroed out, time 4599.90 +Momenta zeroed out, time 4699.90 +Momenta zeroed out, time 4799.90 +Momenta zeroed out, time 4899.90 +Velocities reset to random values, time 4999.90 +Momenta zeroed out, time 4999.90 +Momenta zeroed out, time 5099.90 +Momenta zeroed out, time 5199.90 +Momenta zeroed out, time 5299.90 +Momenta zeroed out, time 5399.90 +Momenta zeroed out, time 5499.90 +Momenta zeroed out, time 5599.90 +Momenta zeroed out, time 5699.90 + acceleration/energy drift too large 11.5210688476196 + 18.0306750683316 split increased to 2 itime 57117 + itsplit 1 +Momenta zeroed out, time 5799.90 +Momenta zeroed out, time 5899.90 +Velocities reset to random values, time 5999.90 +Momenta zeroed out, time 5999.90 +Momenta zeroed out, time 6099.90 +Momenta zeroed out, time 6199.90 +Momenta zeroed out, time 6299.90 +Momenta zeroed out, time 6399.90 +Momenta zeroed out, time 6499.90 +Momenta zeroed out, time 6599.90 +Momenta zeroed out, time 6699.90 +Momenta zeroed out, time 6799.90 +Momenta zeroed out, time 6899.90 +Velocities reset to random values, time 6999.90 +Momenta zeroed out, time 6999.90 +Momenta zeroed out, time 7099.90 +Momenta zeroed out, time 7199.90 +Momenta zeroed out, time 7299.90 +Momenta zeroed out, time 7399.90 +Momenta zeroed out, time 7499.90 +Momenta zeroed out, time 7599.90 +Momenta zeroed out, time 7699.90 +Momenta zeroed out, time 7799.90 +Momenta zeroed out, time 7899.90 +Velocities reset to random values, time 7999.90 +Momenta zeroed out, time 7999.90 +Momenta zeroed out, time 8099.90 +Momenta zeroed out, time 8199.90 +Momenta zeroed out, time 8299.90 +Momenta zeroed out, time 8399.90 +Momenta zeroed out, time 8499.90 +Momenta zeroed out, time 8599.90 +Momenta zeroed out, time 8699.90 +Momenta zeroed out, time 8799.90 +Momenta zeroed out, time 8899.90 +Velocities reset to random values, time 8999.90 +Momenta zeroed out, time 8999.90 +Momenta zeroed out, time 9099.90 +Momenta zeroed out, time 9199.90 +Momenta zeroed out, time 9299.90 +Momenta zeroed out, time 9399.90 +Momenta zeroed out, time 9499.90 +Momenta zeroed out, time 9599.90 +Momenta zeroed out, time 9699.90 +Momenta zeroed out, time 9799.90 +Momenta zeroed out, time 9899.90 +Velocities reset to random values, time 9999.90 +Momenta zeroed out, time 9999.90 +Momenta zeroed out, time 10099.90 +Momenta zeroed out, time 10199.90 +Momenta zeroed out, time 10299.90 +Momenta zeroed out, time 10399.90 +Momenta zeroed out, time 10499.90 +Momenta zeroed out, time 10599.90 +Momenta zeroed out, time 10699.90 +Momenta zeroed out, time 10799.90 +Momenta zeroed out, time 10899.90 +Velocities reset to random values, time 10999.90 +Momenta zeroed out, time 10999.90 +Momenta zeroed out, time 11099.90 +Momenta zeroed out, time 11199.90 +Momenta zeroed out, time 11299.90 +Momenta zeroed out, time 11399.90 +Momenta zeroed out, time 11499.90 +Momenta zeroed out, time 11599.90 +Momenta zeroed out, time 11699.90 +Momenta zeroed out, time 11799.90 +Momenta zeroed out, time 11899.90 +Velocities reset to random values, time 11999.90 +Momenta zeroed out, time 11999.90 + acceleration/energy drift too large 10.5553475441237 + 10.8465578158002 split increased to 2 itime 120172 + itsplit 1 +Momenta zeroed out, time 12099.90 +Momenta zeroed out, time 12199.90 +Momenta zeroed out, time 12299.90 +Momenta zeroed out, time 12399.90 +Momenta zeroed out, time 12499.90 +Momenta zeroed out, time 12599.90 +Momenta zeroed out, time 12699.90 +Momenta zeroed out, time 12799.90 +Momenta zeroed out, time 12899.90 +Velocities reset to random values, time 12999.90 +Momenta zeroed out, time 12999.90 +Momenta zeroed out, time 13099.90 +Momenta zeroed out, time 13199.90 +Momenta zeroed out, time 13299.90 +Momenta zeroed out, time 13399.90 +Momenta zeroed out, time 13499.90 +Momenta zeroed out, time 13599.90 +Momenta zeroed out, time 13699.90 +Momenta zeroed out, time 13799.90 +Momenta zeroed out, time 13899.90 +Velocities reset to random values, time 13999.90 +Momenta zeroed out, time 13999.90 + acceleration/energy drift too large 13.5401810700321 + 16.4398127680286 split increased to 2 itime 140461 + itsplit 1 +Momenta zeroed out, time 14099.90 +Momenta zeroed out, time 14199.90 +Momenta zeroed out, time 14299.90 +Momenta zeroed out, time 14399.90 +Momenta zeroed out, time 14499.90 +Momenta zeroed out, time 14599.90 +Momenta zeroed out, time 14699.90 +Momenta zeroed out, time 14799.90 +Momenta zeroed out, time 14899.90 +Velocities reset to random values, time 14999.90 +Momenta zeroed out, time 14999.90 +Momenta zeroed out, time 15099.90 +Momenta zeroed out, time 15199.90 +Momenta zeroed out, time 15299.90 +Momenta zeroed out, time 15399.90 +Momenta zeroed out, time 15499.90 +Momenta zeroed out, time 15599.90 +Momenta zeroed out, time 15699.90 +Momenta zeroed out, time 15799.90 +Momenta zeroed out, time 15899.90 +Velocities reset to random values, time 15999.90 +Momenta zeroed out, time 15999.90 +Momenta zeroed out, time 16099.90 +Momenta zeroed out, time 16199.90 +Momenta zeroed out, time 16299.90 +Momenta zeroed out, time 16399.90 +Momenta zeroed out, time 16499.90 +Momenta zeroed out, time 16599.90 +Momenta zeroed out, time 16699.90 +Momenta zeroed out, time 16799.90 +Momenta zeroed out, time 16899.90 +Velocities reset to random values, time 16999.90 +Momenta zeroed out, time 16999.90 +Momenta zeroed out, time 17099.90 +Momenta zeroed out, time 17199.90 +Momenta zeroed out, time 17299.90 +Momenta zeroed out, time 17399.90 +Momenta zeroed out, time 17499.90 +Momenta zeroed out, time 17599.90 +Momenta zeroed out, time 17699.90 +Momenta zeroed out, time 17799.90 +Momenta zeroed out, time 17899.90 +Velocities reset to random values, time 17999.90 +Momenta zeroed out, time 17999.90 +Momenta zeroed out, time 18099.90 +Momenta zeroed out, time 18199.90 +Momenta zeroed out, time 18299.90 +Momenta zeroed out, time 18399.90 +Momenta zeroed out, time 18499.90 +Momenta zeroed out, time 18599.90 +Momenta zeroed out, time 18699.90 +Momenta zeroed out, time 18799.90 +Momenta zeroed out, time 18899.90 +Velocities reset to random values, time 18999.90 +Momenta zeroed out, time 18999.90 +Momenta zeroed out, time 19099.90 +Momenta zeroed out, time 19199.90 +Momenta zeroed out, time 19299.90 +Momenta zeroed out, time 19399.90 +Momenta zeroed out, time 19499.90 +Momenta zeroed out, time 19599.90 +Momenta zeroed out, time 19699.90 +Momenta zeroed out, time 19799.90 +Momenta zeroed out, time 19899.90 +Velocities reset to random values, time 19999.90 +Momenta zeroed out, time 19999.90 +Momenta zeroed out, time 20099.90 +Momenta zeroed out, time 20199.90 +Momenta zeroed out, time 20299.90 +Momenta zeroed out, time 20399.90 +Momenta zeroed out, time 20499.90 +Momenta zeroed out, time 20599.90 +Momenta zeroed out, time 20699.90 +Momenta zeroed out, time 20799.90 +Momenta zeroed out, time 20899.90 +Velocities reset to random values, time 20999.90 +Momenta zeroed out, time 20999.90 +Momenta zeroed out, time 21099.90 +Momenta zeroed out, time 21199.90 +Momenta zeroed out, time 21299.90 +Momenta zeroed out, time 21399.90 +Momenta zeroed out, time 21499.90 +Momenta zeroed out, time 21599.90 +Momenta zeroed out, time 21699.90 +Momenta zeroed out, time 21799.90 +Momenta zeroed out, time 21899.90 +Velocities reset to random values, time 21999.90 +Momenta zeroed out, time 21999.90 +Momenta zeroed out, time 22099.90 +Momenta zeroed out, time 22199.90 +Momenta zeroed out, time 22299.90 +Momenta zeroed out, time 22399.90 +Momenta zeroed out, time 22499.90 +Momenta zeroed out, time 22599.90 +Momenta zeroed out, time 22699.90 +Momenta zeroed out, time 22799.90 +Momenta zeroed out, time 22899.90 +Velocities reset to random values, time 22999.90 +Momenta zeroed out, time 22999.90 +Momenta zeroed out, time 23099.90 +Momenta zeroed out, time 23199.90 +Momenta zeroed out, time 23299.90 +Momenta zeroed out, time 23399.90 +Momenta zeroed out, time 23499.90 +Momenta zeroed out, time 23599.90 +Momenta zeroed out, time 23699.90 +Momenta zeroed out, time 23799.90 +Momenta zeroed out, time 23899.90 +Velocities reset to random values, time 23999.90 +Momenta zeroed out, time 23999.90 +Momenta zeroed out, time 24099.90 +Momenta zeroed out, time 24199.90 +Momenta zeroed out, time 24299.90 +Momenta zeroed out, time 24399.90 +Momenta zeroed out, time 24499.90 +Momenta zeroed out, time 24599.90 +Momenta zeroed out, time 24699.90 +Momenta zeroed out, time 24799.90 +Momenta zeroed out, time 24899.90 +Velocities reset to random values, time 24999.90 +Momenta zeroed out, time 24999.90 +Momenta zeroed out, time 25099.90 +Momenta zeroed out, time 25199.90 +Momenta zeroed out, time 25299.90 +Momenta zeroed out, time 25399.90 +Momenta zeroed out, time 25499.90 +Momenta zeroed out, time 25599.90 +Momenta zeroed out, time 25699.90 +Momenta zeroed out, time 25799.90 +Momenta zeroed out, time 25899.90 +Velocities reset to random values, time 25999.90 +Momenta zeroed out, time 25999.90 +Momenta zeroed out, time 26099.90 +Momenta zeroed out, time 26199.90 +Momenta zeroed out, time 26299.90 +Momenta zeroed out, time 26399.90 +Momenta zeroed out, time 26499.90 +Momenta zeroed out, time 26599.90 +Momenta zeroed out, time 26699.90 +Momenta zeroed out, time 26799.90 +Momenta zeroed out, time 26899.90 +Velocities reset to random values, time 26999.90 +Momenta zeroed out, time 26999.90 +Momenta zeroed out, time 27099.90 +Momenta zeroed out, time 27199.90 +Momenta zeroed out, time 27299.90 +Momenta zeroed out, time 27399.90 +Momenta zeroed out, time 27499.90 +Momenta zeroed out, time 27599.90 +Momenta zeroed out, time 27699.90 +Momenta zeroed out, time 27799.90 +Momenta zeroed out, time 27899.90 +Velocities reset to random values, time 27999.90 +Momenta zeroed out, time 27999.90 +Momenta zeroed out, time 28099.90 +Momenta zeroed out, time 28199.90 +Momenta zeroed out, time 28299.90 +Momenta zeroed out, time 28399.90 +Momenta zeroed out, time 28499.90 +Momenta zeroed out, time 28599.90 +Momenta zeroed out, time 28699.90 +Momenta zeroed out, time 28799.90 +Momenta zeroed out, time 28899.90 +Velocities reset to random values, time 28999.90 +Momenta zeroed out, time 28999.90 +Momenta zeroed out, time 29099.90 +Momenta zeroed out, time 29199.90 +Momenta zeroed out, time 29299.90 +Momenta zeroed out, time 29399.90 +Momenta zeroed out, time 29499.90 +Momenta zeroed out, time 29599.90 +Momenta zeroed out, time 29699.90 +Momenta zeroed out, time 29799.90 +Momenta zeroed out, time 29899.90 +Velocities reset to random values, time 29999.90 +Momenta zeroed out, time 29999.90 +Momenta zeroed out, time 30099.90 +Momenta zeroed out, time 30199.90 +Momenta zeroed out, time 30299.90 +Momenta zeroed out, time 30399.90 +Momenta zeroed out, time 30499.90 +Momenta zeroed out, time 30599.90 +Momenta zeroed out, time 30699.90 +Momenta zeroed out, time 30799.90 +Momenta zeroed out, time 30899.90 +Velocities reset to random values, time 30999.90 +Momenta zeroed out, time 30999.90 +Momenta zeroed out, time 31099.90 +Momenta zeroed out, time 31199.90 +Momenta zeroed out, time 31299.90 +Momenta zeroed out, time 31399.90 +Momenta zeroed out, time 31499.90 +Momenta zeroed out, time 31599.90 +Momenta zeroed out, time 31699.90 +Momenta zeroed out, time 31799.90 +Momenta zeroed out, time 31899.90 +Velocities reset to random values, time 31999.90 +Momenta zeroed out, time 31999.90 +Momenta zeroed out, time 32099.90 +Momenta zeroed out, time 32199.90 +Momenta zeroed out, time 32299.90 +Momenta zeroed out, time 32399.90 +Momenta zeroed out, time 32499.90 +Momenta zeroed out, time 32599.90 +Momenta zeroed out, time 32699.90 +Momenta zeroed out, time 32799.90 +Momenta zeroed out, time 32899.90 +Velocities reset to random values, time 32999.90 +Momenta zeroed out, time 32999.90 +Momenta zeroed out, time 33099.90 +Momenta zeroed out, time 33199.90 +Momenta zeroed out, time 33299.90 +Momenta zeroed out, time 33399.90 +Momenta zeroed out, time 33499.90 +Momenta zeroed out, time 33599.90 +Momenta zeroed out, time 33699.90 +Momenta zeroed out, time 33799.90 +Momenta zeroed out, time 33899.90 +Velocities reset to random values, time 33999.90 +Momenta zeroed out, time 33999.90 +Momenta zeroed out, time 34099.90 +Momenta zeroed out, time 34199.90 +Momenta zeroed out, time 34299.90 +Momenta zeroed out, time 34399.90 +Momenta zeroed out, time 34499.90 +Momenta zeroed out, time 34599.90 +Momenta zeroed out, time 34699.90 +Momenta zeroed out, time 34799.90 +Momenta zeroed out, time 34899.90 +Velocities reset to random values, time 34999.90 +Momenta zeroed out, time 34999.90 +Momenta zeroed out, time 35099.90 +Momenta zeroed out, time 35199.90 +Momenta zeroed out, time 35299.90 +Momenta zeroed out, time 35399.90 +Momenta zeroed out, time 35499.90 +Momenta zeroed out, time 35599.90 +Momenta zeroed out, time 35699.90 +Momenta zeroed out, time 35799.90 +Momenta zeroed out, time 35899.90 +Velocities reset to random values, time 35999.90 +Momenta zeroed out, time 35999.90 +Momenta zeroed out, time 36099.90 +Momenta zeroed out, time 36199.90 +Momenta zeroed out, time 36299.90 +Momenta zeroed out, time 36399.90 +Momenta zeroed out, time 36499.90 +Momenta zeroed out, time 36599.90 +Momenta zeroed out, time 36699.90 +Momenta zeroed out, time 36799.90 +Momenta zeroed out, time 36899.90 +Velocities reset to random values, time 36999.90 +Momenta zeroed out, time 36999.90 +Momenta zeroed out, time 37099.90 +Momenta zeroed out, time 37199.90 +Momenta zeroed out, time 37299.90 +Momenta zeroed out, time 37399.90 +Momenta zeroed out, time 37499.90 +Momenta zeroed out, time 37599.90 +Momenta zeroed out, time 37699.90 +Momenta zeroed out, time 37799.90 +Momenta zeroed out, time 37899.90 +Velocities reset to random values, time 37999.90 +Momenta zeroed out, time 37999.90 +Momenta zeroed out, time 38099.90 +Momenta zeroed out, time 38199.90 +Momenta zeroed out, time 38299.90 +Momenta zeroed out, time 38399.90 +Momenta zeroed out, time 38499.90 +Momenta zeroed out, time 38599.90 +Momenta zeroed out, time 38699.90 +Momenta zeroed out, time 38799.90 +Momenta zeroed out, time 38899.90 +Velocities reset to random values, time 38999.90 +Momenta zeroed out, time 38999.90 +Momenta zeroed out, time 39099.90 +Momenta zeroed out, time 39199.90 +Momenta zeroed out, time 39299.90 +Momenta zeroed out, time 39399.90 +Momenta zeroed out, time 39499.90 +Momenta zeroed out, time 39599.90 +Momenta zeroed out, time 39699.90 +Momenta zeroed out, time 39799.90 +Momenta zeroed out, time 39899.90 +Velocities reset to random values, time 39999.90 +Momenta zeroed out, time 39999.90 +Momenta zeroed out, time 40099.90 +Momenta zeroed out, time 40199.90 +Momenta zeroed out, time 40299.90 +Momenta zeroed out, time 40399.90 +Momenta zeroed out, time 40499.90 +Momenta zeroed out, time 40599.90 +Momenta zeroed out, time 40699.90 +Momenta zeroed out, time 40799.90 +Momenta zeroed out, time 40899.90 +Velocities reset to random values, time 40999.90 +Momenta zeroed out, time 40999.90 +Momenta zeroed out, time 41099.90 +Momenta zeroed out, time 41199.90 +Momenta zeroed out, time 41299.90 +Momenta zeroed out, time 41399.90 +Momenta zeroed out, time 41499.90 +Momenta zeroed out, time 41599.90 +Momenta zeroed out, time 41699.90 +Momenta zeroed out, time 41799.90 +Momenta zeroed out, time 41899.90 +Velocities reset to random values, time 41999.90 +Momenta zeroed out, time 41999.90 +Momenta zeroed out, time 42099.90 +Momenta zeroed out, time 42199.90 +Momenta zeroed out, time 42299.90 +Momenta zeroed out, time 42399.90 +Momenta zeroed out, time 42499.90 +Momenta zeroed out, time 42599.90 +Momenta zeroed out, time 42699.90 +Momenta zeroed out, time 42799.90 +Momenta zeroed out, time 42899.90 +Velocities reset to random values, time 42999.90 +Momenta zeroed out, time 42999.90 +Momenta zeroed out, time 43099.90 +Momenta zeroed out, time 43199.90 +Momenta zeroed out, time 43299.90 +Momenta zeroed out, time 43399.90 +Momenta zeroed out, time 43499.90 +Momenta zeroed out, time 43599.90 +Momenta zeroed out, time 43699.90 +Momenta zeroed out, time 43799.90 +Momenta zeroed out, time 43899.90 +Velocities reset to random values, time 43999.90 +Momenta zeroed out, time 43999.90 +Momenta zeroed out, time 44099.90 +Momenta zeroed out, time 44199.90 +Momenta zeroed out, time 44299.90 +Momenta zeroed out, time 44399.90 +Momenta zeroed out, time 44499.90 +Momenta zeroed out, time 44599.90 +Momenta zeroed out, time 44699.90 +Momenta zeroed out, time 44799.90 +Momenta zeroed out, time 44899.90 +Velocities reset to random values, time 44999.90 +Momenta zeroed out, time 44999.90 +Momenta zeroed out, time 45099.90 +Momenta zeroed out, time 45199.90 +Momenta zeroed out, time 45299.90 +Momenta zeroed out, time 45399.90 +Momenta zeroed out, time 45499.90 +Momenta zeroed out, time 45599.90 +Momenta zeroed out, time 45699.90 +Momenta zeroed out, time 45799.90 +Momenta zeroed out, time 45899.90 +Velocities reset to random values, time 45999.90 +Momenta zeroed out, time 45999.90 +Momenta zeroed out, time 46099.90 +Momenta zeroed out, time 46199.90 +Momenta zeroed out, time 46299.90 +Momenta zeroed out, time 46399.90 +Momenta zeroed out, time 46499.90 +Momenta zeroed out, time 46599.90 +Momenta zeroed out, time 46699.90 +Momenta zeroed out, time 46799.90 +Momenta zeroed out, time 46899.90 +Velocities reset to random values, time 46999.90 +Momenta zeroed out, time 46999.90 +Momenta zeroed out, time 47099.90 +Momenta zeroed out, time 47199.90 +Momenta zeroed out, time 47299.90 +Momenta zeroed out, time 47399.90 +Momenta zeroed out, time 47499.90 +Momenta zeroed out, time 47599.90 +Momenta zeroed out, time 47699.90 +Momenta zeroed out, time 47799.90 +Momenta zeroed out, time 47899.90 +Velocities reset to random values, time 47999.90 +Momenta zeroed out, time 47999.90 +Momenta zeroed out, time 48099.90 +Momenta zeroed out, time 48199.90 +Momenta zeroed out, time 48299.90 +Momenta zeroed out, time 48399.90 +Momenta zeroed out, time 48499.90 +Momenta zeroed out, time 48599.90 +Momenta zeroed out, time 48699.90 +Momenta zeroed out, time 48799.90 +Momenta zeroed out, time 48899.90 +Velocities reset to random values, time 48999.90 +Momenta zeroed out, time 48999.90 +Momenta zeroed out, time 49099.90 +Momenta zeroed out, time 49199.90 +Momenta zeroed out, time 49299.90 +Momenta zeroed out, time 49399.90 +Momenta zeroed out, time 49499.90 +Momenta zeroed out, time 49599.90 +Momenta zeroed out, time 49699.90 +Momenta zeroed out, time 49799.90 +Momenta zeroed out, time 49899.90 +Velocities reset to random values, time 49999.90 +Momenta zeroed out, time 49999.90 +Momenta zeroed out, time 50099.90 +Momenta zeroed out, time 50199.90 +Momenta zeroed out, time 50299.90 +Momenta zeroed out, time 50399.90 +Momenta zeroed out, time 50499.90 +Momenta zeroed out, time 50599.90 +Momenta zeroed out, time 50699.90 +Momenta zeroed out, time 50799.90 +Momenta zeroed out, time 50899.90 +Velocities reset to random values, time 50999.90 +Momenta zeroed out, time 50999.90 +Momenta zeroed out, time 51099.90 +Momenta zeroed out, time 51199.90 +Momenta zeroed out, time 51299.90 +Momenta zeroed out, time 51399.90 +Momenta zeroed out, time 51499.90 +Momenta zeroed out, time 51599.90 +Momenta zeroed out, time 51699.90 +Momenta zeroed out, time 51799.90 +Momenta zeroed out, time 51899.90 + acceleration/energy drift too large 10.0641645683163 + 10.7465350271843 split increased to 2 itime 519325 + itsplit 1 +Velocities reset to random values, time 51999.90 +Momenta zeroed out, time 51999.90 +Momenta zeroed out, time 52099.90 +Momenta zeroed out, time 52199.90 +Momenta zeroed out, time 52299.90 +Momenta zeroed out, time 52399.90 +Momenta zeroed out, time 52499.90 +Momenta zeroed out, time 52599.90 +Momenta zeroed out, time 52699.90 +Momenta zeroed out, time 52799.90 +Momenta zeroed out, time 52899.90 +Velocities reset to random values, time 52999.90 +Momenta zeroed out, time 52999.90 + acceleration/energy drift too large 11.5642375857132 + 13.2577740687717 split increased to 2 itime 530352 + itsplit 1 +Momenta zeroed out, time 53099.90 +Momenta zeroed out, time 53199.90 +Momenta zeroed out, time 53299.90 +Momenta zeroed out, time 53399.90 +Momenta zeroed out, time 53499.90 +Momenta zeroed out, time 53599.90 +Momenta zeroed out, time 53699.90 +Momenta zeroed out, time 53799.90 +Momenta zeroed out, time 53899.90 +Velocities reset to random values, time 53999.90 +Momenta zeroed out, time 53999.90 +Momenta zeroed out, time 54099.90 +Momenta zeroed out, time 54199.90 +Momenta zeroed out, time 54299.90 + acceleration/energy drift too large 9.99117700083885 + 11.8942865344059 split increased to 2 itime 543528 + itsplit 1 +Momenta zeroed out, time 54399.90 +Momenta zeroed out, time 54499.90 +Momenta zeroed out, time 54599.90 +Momenta zeroed out, time 54699.90 +Momenta zeroed out, time 54799.90 +Momenta zeroed out, time 54899.90 +Velocities reset to random values, time 54999.90 +Momenta zeroed out, time 54999.90 +Momenta zeroed out, time 55099.90 +Momenta zeroed out, time 55199.90 +Momenta zeroed out, time 55299.90 +Momenta zeroed out, time 55399.90 +Momenta zeroed out, time 55499.90 +Momenta zeroed out, time 55599.90 +Momenta zeroed out, time 55699.90 +Momenta zeroed out, time 55799.90 +Momenta zeroed out, time 55899.90 +Velocities reset to random values, time 55999.90 +Momenta zeroed out, time 55999.90 +Momenta zeroed out, time 56099.90 +Momenta zeroed out, time 56199.90 +Momenta zeroed out, time 56299.90 +Momenta zeroed out, time 56399.90 +Momenta zeroed out, time 56499.90 +Momenta zeroed out, time 56599.90 +Momenta zeroed out, time 56699.90 +Momenta zeroed out, time 56799.90 +Momenta zeroed out, time 56899.90 +Velocities reset to random values, time 56999.90 +Momenta zeroed out, time 56999.90 +Momenta zeroed out, time 57099.90 +Momenta zeroed out, time 57199.90 +Momenta zeroed out, time 57299.90 +Momenta zeroed out, time 57399.90 +Momenta zeroed out, time 57499.90 +Momenta zeroed out, time 57599.90 +Momenta zeroed out, time 57699.90 +Momenta zeroed out, time 57799.90 +Momenta zeroed out, time 57899.90 +Velocities reset to random values, time 57999.90 +Momenta zeroed out, time 57999.90 +Momenta zeroed out, time 58099.90 + acceleration/energy drift too large 13.0854810766327 + 15.2115697513342 split increased to 2 itime 581117 + itsplit 1 +Momenta zeroed out, time 58199.90 +Momenta zeroed out, time 58299.90 +Momenta zeroed out, time 58399.90 +Momenta zeroed out, time 58499.90 +Momenta zeroed out, time 58599.90 +Momenta zeroed out, time 58699.90 +Momenta zeroed out, time 58799.90 +Momenta zeroed out, time 58899.90 +Velocities reset to random values, time 58999.90 +Momenta zeroed out, time 58999.90 +Momenta zeroed out, time 59099.90 +Momenta zeroed out, time 59199.90 +Momenta zeroed out, time 59299.90 +Momenta zeroed out, time 59399.90 +Momenta zeroed out, time 59499.90 +Momenta zeroed out, time 59599.90 +Momenta zeroed out, time 59699.90 +Momenta zeroed out, time 59799.90 +Momenta zeroed out, time 59899.90 +Velocities reset to random values, time 59999.90 +Momenta zeroed out, time 59999.90 +Momenta zeroed out, time 60099.90 +Momenta zeroed out, time 60199.90 +Momenta zeroed out, time 60299.90 +Momenta zeroed out, time 60399.90 +Momenta zeroed out, time 60499.90 +Momenta zeroed out, time 60599.90 +Momenta zeroed out, time 60699.90 +Momenta zeroed out, time 60799.90 +Momenta zeroed out, time 60899.90 +Velocities reset to random values, time 60999.90 +Momenta zeroed out, time 60999.90 +Momenta zeroed out, time 61099.90 +Momenta zeroed out, time 61199.90 +Momenta zeroed out, time 61299.90 +Momenta zeroed out, time 61399.90 +Momenta zeroed out, time 61499.90 +Momenta zeroed out, time 61599.90 +Momenta zeroed out, time 61699.90 +Momenta zeroed out, time 61799.90 +Momenta zeroed out, time 61899.90 +Velocities reset to random values, time 61999.90 +Momenta zeroed out, time 61999.90 +Momenta zeroed out, time 62099.90 +Momenta zeroed out, time 62199.90 +Momenta zeroed out, time 62299.90 +Momenta zeroed out, time 62399.90 +Momenta zeroed out, time 62499.90 +Momenta zeroed out, time 62599.90 +Momenta zeroed out, time 62699.90 +Momenta zeroed out, time 62799.90 +Momenta zeroed out, time 62899.90 +Velocities reset to random values, time 62999.90 +Momenta zeroed out, time 62999.90 +Momenta zeroed out, time 63099.90 +Momenta zeroed out, time 63199.90 +Momenta zeroed out, time 63299.90 +Momenta zeroed out, time 63399.90 +Momenta zeroed out, time 63499.90 +Momenta zeroed out, time 63599.90 +Momenta zeroed out, time 63699.90 +Momenta zeroed out, time 63799.90 +Momenta zeroed out, time 63899.90 +Velocities reset to random values, time 63999.90 +Momenta zeroed out, time 63999.90 +Momenta zeroed out, time 64099.90 +Momenta zeroed out, time 64199.90 +Momenta zeroed out, time 64299.90 +Momenta zeroed out, time 64399.90 +Momenta zeroed out, time 64499.90 +Momenta zeroed out, time 64599.90 +Momenta zeroed out, time 64699.90 +Momenta zeroed out, time 64799.90 +Momenta zeroed out, time 64899.90 +Velocities reset to random values, time 64999.90 +Momenta zeroed out, time 64999.90 +Momenta zeroed out, time 65099.90 +Momenta zeroed out, time 65199.90 +Momenta zeroed out, time 65299.90 +Momenta zeroed out, time 65399.90 +Momenta zeroed out, time 65499.90 +Momenta zeroed out, time 65599.90 +Momenta zeroed out, time 65699.90 +Momenta zeroed out, time 65799.90 +Momenta zeroed out, time 65899.90 +Velocities reset to random values, time 65999.90 +Momenta zeroed out, time 65999.90 +Momenta zeroed out, time 66099.90 +Momenta zeroed out, time 66199.90 +Momenta zeroed out, time 66299.90 +Momenta zeroed out, time 66399.90 +Momenta zeroed out, time 66499.90 +Momenta zeroed out, time 66599.90 +Momenta zeroed out, time 66699.90 +Momenta zeroed out, time 66799.90 +Momenta zeroed out, time 66899.90 +Velocities reset to random values, time 66999.90 +Momenta zeroed out, time 66999.90 +Momenta zeroed out, time 67099.90 +Momenta zeroed out, time 67199.90 + acceleration/energy drift too large 17.1172681291925 + 26.2455222479882 split increased to 2 itime 672449 + itsplit 1 +Momenta zeroed out, time 67299.90 +Momenta zeroed out, time 67399.90 +Momenta zeroed out, time 67499.90 +Momenta zeroed out, time 67599.90 +Momenta zeroed out, time 67699.90 +Momenta zeroed out, time 67799.90 +Momenta zeroed out, time 67899.90 +Velocities reset to random values, time 67999.90 +Momenta zeroed out, time 67999.90 +Momenta zeroed out, time 68099.90 +Momenta zeroed out, time 68199.90 +Momenta zeroed out, time 68299.90 +Momenta zeroed out, time 68399.90 +Momenta zeroed out, time 68499.90 +Momenta zeroed out, time 68599.90 +Momenta zeroed out, time 68699.90 +Momenta zeroed out, time 68799.90 +Momenta zeroed out, time 68899.90 +Velocities reset to random values, time 68999.90 +Momenta zeroed out, time 68999.90 +Momenta zeroed out, time 69099.90 +Momenta zeroed out, time 69199.90 +Momenta zeroed out, time 69299.90 +Momenta zeroed out, time 69399.90 +Momenta zeroed out, time 69499.90 +Momenta zeroed out, time 69599.90 +Momenta zeroed out, time 69699.90 +Momenta zeroed out, time 69799.90 +Momenta zeroed out, time 69899.90 +Velocities reset to random values, time 69999.90 +Momenta zeroed out, time 69999.90 +Momenta zeroed out, time 70099.90 +Momenta zeroed out, time 70199.90 +Momenta zeroed out, time 70299.90 +Momenta zeroed out, time 70399.90 +Momenta zeroed out, time 70499.90 +Momenta zeroed out, time 70599.90 + acceleration/energy drift too large 13.2060088322498 + 18.2491694973482 split increased to 2 itime 706692 + itsplit 1 +Momenta zeroed out, time 70699.90 +Momenta zeroed out, time 70799.90 +Momenta zeroed out, time 70899.90 +Velocities reset to random values, time 70999.90 +Momenta zeroed out, time 70999.90 +Momenta zeroed out, time 71099.90 +Momenta zeroed out, time 71199.90 +Momenta zeroed out, time 71299.90 +Momenta zeroed out, time 71399.90 +Momenta zeroed out, time 71499.90 +Momenta zeroed out, time 71599.90 +Momenta zeroed out, time 71699.90 +Momenta zeroed out, time 71799.90 +Momenta zeroed out, time 71899.90 +Velocities reset to random values, time 71999.90 +Momenta zeroed out, time 71999.90 +Momenta zeroed out, time 72099.90 +Momenta zeroed out, time 72199.90 +Momenta zeroed out, time 72299.90 +Momenta zeroed out, time 72399.90 +Momenta zeroed out, time 72499.90 +Momenta zeroed out, time 72599.90 +Momenta zeroed out, time 72699.90 +Momenta zeroed out, time 72799.90 +Momenta zeroed out, time 72899.90 +Velocities reset to random values, time 72999.90 +Momenta zeroed out, time 72999.90 +Momenta zeroed out, time 73099.90 +Momenta zeroed out, time 73199.90 +Momenta zeroed out, time 73299.90 +Momenta zeroed out, time 73399.90 +Momenta zeroed out, time 73499.90 +Momenta zeroed out, time 73599.90 +Momenta zeroed out, time 73699.90 +Momenta zeroed out, time 73799.90 +Momenta zeroed out, time 73899.90 +Velocities reset to random values, time 73999.90 +Momenta zeroed out, time 73999.90 +Momenta zeroed out, time 74099.90 +Momenta zeroed out, time 74199.90 +Momenta zeroed out, time 74299.90 +Momenta zeroed out, time 74399.90 +Momenta zeroed out, time 74499.90 +Momenta zeroed out, time 74599.90 +Momenta zeroed out, time 74699.90 +Momenta zeroed out, time 74799.90 +Momenta zeroed out, time 74899.90 +Velocities reset to random values, time 74999.90 +Momenta zeroed out, time 74999.90 +Momenta zeroed out, time 75099.90 +Momenta zeroed out, time 75199.90 +Momenta zeroed out, time 75299.90 +Momenta zeroed out, time 75399.90 +Momenta zeroed out, time 75499.90 +Momenta zeroed out, time 75599.90 +Momenta zeroed out, time 75699.90 +Momenta zeroed out, time 75799.90 +Momenta zeroed out, time 75899.90 +Velocities reset to random values, time 75999.90 +Momenta zeroed out, time 75999.90 +Momenta zeroed out, time 76099.90 +Momenta zeroed out, time 76199.90 +Momenta zeroed out, time 76299.90 +Momenta zeroed out, time 76399.90 +Momenta zeroed out, time 76499.90 +Momenta zeroed out, time 76599.90 +Momenta zeroed out, time 76699.90 +Momenta zeroed out, time 76799.90 +Momenta zeroed out, time 76899.90 +Velocities reset to random values, time 76999.90 +Momenta zeroed out, time 76999.90 +Momenta zeroed out, time 77099.90 +Momenta zeroed out, time 77199.90 +Momenta zeroed out, time 77299.90 +Momenta zeroed out, time 77399.90 +Momenta zeroed out, time 77499.90 +Momenta zeroed out, time 77599.90 +Momenta zeroed out, time 77699.90 +Momenta zeroed out, time 77799.90 +Momenta zeroed out, time 77899.90 +Velocities reset to random values, time 77999.90 +Momenta zeroed out, time 77999.90 +Momenta zeroed out, time 78099.90 +Momenta zeroed out, time 78199.90 +Momenta zeroed out, time 78299.90 +Momenta zeroed out, time 78399.90 +Momenta zeroed out, time 78499.90 +Momenta zeroed out, time 78599.90 +Momenta zeroed out, time 78699.90 +Momenta zeroed out, time 78799.90 +Momenta zeroed out, time 78899.90 +Velocities reset to random values, time 78999.90 +Momenta zeroed out, time 78999.90 +Momenta zeroed out, time 79099.90 +Momenta zeroed out, time 79199.90 +Momenta zeroed out, time 79299.90 +Momenta zeroed out, time 79399.90 +Momenta zeroed out, time 79499.90 +Momenta zeroed out, time 79599.90 +Momenta zeroed out, time 79699.90 +Momenta zeroed out, time 79799.90 +Momenta zeroed out, time 79899.90 +Velocities reset to random values, time 79999.90 +Momenta zeroed out, time 79999.90 +Momenta zeroed out, time 80099.90 +Momenta zeroed out, time 80199.90 +Momenta zeroed out, time 80299.90 +Momenta zeroed out, time 80399.90 +Momenta zeroed out, time 80499.90 +Momenta zeroed out, time 80599.90 +Momenta zeroed out, time 80699.90 +Momenta zeroed out, time 80799.90 +Momenta zeroed out, time 80899.90 +Velocities reset to random values, time 80999.90 +Momenta zeroed out, time 80999.90 +Momenta zeroed out, time 81099.90 +Momenta zeroed out, time 81199.90 +Momenta zeroed out, time 81299.90 +Momenta zeroed out, time 81399.90 +Momenta zeroed out, time 81499.90 +Momenta zeroed out, time 81599.90 +Momenta zeroed out, time 81699.90 + acceleration/energy drift too large 11.7551032562485 + 11.7426028868787 split increased to 2 itime 817834 + itsplit 1 +Momenta zeroed out, time 81799.90 +Momenta zeroed out, time 81899.90 +Velocities reset to random values, time 81999.90 +Momenta zeroed out, time 81999.90 +Momenta zeroed out, time 82099.90 +Momenta zeroed out, time 82199.90 +Momenta zeroed out, time 82299.90 +Momenta zeroed out, time 82399.90 +Momenta zeroed out, time 82499.90 +Momenta zeroed out, time 82599.90 +Momenta zeroed out, time 82699.90 +Momenta zeroed out, time 82799.90 +Momenta zeroed out, time 82899.90 +Velocities reset to random values, time 82999.90 +Momenta zeroed out, time 82999.90 +Momenta zeroed out, time 83099.90 +Momenta zeroed out, time 83199.90 +Momenta zeroed out, time 83299.90 +Momenta zeroed out, time 83399.90 +Momenta zeroed out, time 83499.90 +Momenta zeroed out, time 83599.90 +Momenta zeroed out, time 83699.90 +Momenta zeroed out, time 83799.90 +Momenta zeroed out, time 83899.90 +Velocities reset to random values, time 83999.90 +Momenta zeroed out, time 83999.90 +Momenta zeroed out, time 84099.90 +Momenta zeroed out, time 84199.90 +Momenta zeroed out, time 84299.90 +Momenta zeroed out, time 84399.90 +Momenta zeroed out, time 84499.90 +Momenta zeroed out, time 84599.90 +Momenta zeroed out, time 84699.90 +Momenta zeroed out, time 84799.90 +Momenta zeroed out, time 84899.90 +Velocities reset to random values, time 84999.90 +Momenta zeroed out, time 84999.90 +Momenta zeroed out, time 85099.90 +Momenta zeroed out, time 85199.90 +Momenta zeroed out, time 85299.90 +Momenta zeroed out, time 85399.90 +Momenta zeroed out, time 85499.90 +Momenta zeroed out, time 85599.90 +Momenta zeroed out, time 85699.90 +Momenta zeroed out, time 85799.90 +Momenta zeroed out, time 85899.90 +Velocities reset to random values, time 85999.90 +Momenta zeroed out, time 85999.90 +Momenta zeroed out, time 86099.90 +Momenta zeroed out, time 86199.90 +Momenta zeroed out, time 86299.90 +Momenta zeroed out, time 86399.90 +Momenta zeroed out, time 86499.90 + acceleration/energy drift too large 9.61295110637414 + 11.1715333531742 split increased to 2 itime 865833 + itsplit 1 +Momenta zeroed out, time 86599.90 +Momenta zeroed out, time 86699.90 +Momenta zeroed out, time 86799.90 +Momenta zeroed out, time 86899.90 +Velocities reset to random values, time 86999.90 +Momenta zeroed out, time 86999.90 +Momenta zeroed out, time 87099.90 +Momenta zeroed out, time 87199.90 +Momenta zeroed out, time 87299.90 +Momenta zeroed out, time 87399.90 +Momenta zeroed out, time 87499.90 +Momenta zeroed out, time 87599.90 +Momenta zeroed out, time 87699.90 +Momenta zeroed out, time 87799.90 +Momenta zeroed out, time 87899.90 +Velocities reset to random values, time 87999.90 +Momenta zeroed out, time 87999.90 +Momenta zeroed out, time 88099.90 +Momenta zeroed out, time 88199.90 +Momenta zeroed out, time 88299.90 +Momenta zeroed out, time 88399.90 +Momenta zeroed out, time 88499.90 +Momenta zeroed out, time 88599.90 +Momenta zeroed out, time 88699.90 +Momenta zeroed out, time 88799.90 +Momenta zeroed out, time 88899.90 +Velocities reset to random values, time 88999.90 +Momenta zeroed out, time 88999.90 +Momenta zeroed out, time 89099.90 +Momenta zeroed out, time 89199.90 +Momenta zeroed out, time 89299.90 +Momenta zeroed out, time 89399.90 +Momenta zeroed out, time 89499.90 +Momenta zeroed out, time 89599.90 +Momenta zeroed out, time 89699.90 +Momenta zeroed out, time 89799.90 +Momenta zeroed out, time 89899.90 +Velocities reset to random values, time 89999.90 +Momenta zeroed out, time 89999.90 +Momenta zeroed out, time 90099.90 +Momenta zeroed out, time 90199.90 +Momenta zeroed out, time 90299.90 +Momenta zeroed out, time 90399.90 +Momenta zeroed out, time 90499.90 +Momenta zeroed out, time 90599.90 +Momenta zeroed out, time 90699.90 +Momenta zeroed out, time 90799.90 +Momenta zeroed out, time 90899.90 +Velocities reset to random values, time 90999.90 +Momenta zeroed out, time 90999.90 +Momenta zeroed out, time 91099.90 +Momenta zeroed out, time 91199.90 +Momenta zeroed out, time 91299.90 +Momenta zeroed out, time 91399.90 +Momenta zeroed out, time 91499.90 +Momenta zeroed out, time 91599.90 +Momenta zeroed out, time 91699.90 +Momenta zeroed out, time 91799.90 +Momenta zeroed out, time 91899.90 +Velocities reset to random values, time 91999.90 +Momenta zeroed out, time 91999.90 +Momenta zeroed out, time 92099.90 +Momenta zeroed out, time 92199.90 +Momenta zeroed out, time 92299.90 +Momenta zeroed out, time 92399.90 +Momenta zeroed out, time 92499.90 +Momenta zeroed out, time 92599.90 +Momenta zeroed out, time 92699.90 +Momenta zeroed out, time 92799.90 +Momenta zeroed out, time 92899.90 +Velocities reset to random values, time 92999.90 +Momenta zeroed out, time 92999.90 +Momenta zeroed out, time 93099.90 +Momenta zeroed out, time 93199.90 +Momenta zeroed out, time 93299.90 +Momenta zeroed out, time 93399.90 +Momenta zeroed out, time 93499.90 +Momenta zeroed out, time 93599.90 + acceleration/energy drift too large 13.9349438871224 + 21.3874071081274 split increased to 2 itime 936777 + itsplit 1 +Momenta zeroed out, time 93699.90 +Momenta zeroed out, time 93799.90 +Momenta zeroed out, time 93899.90 +Velocities reset to random values, time 93999.90 +Momenta zeroed out, time 93999.90 +Momenta zeroed out, time 94099.90 +Momenta zeroed out, time 94199.90 +Momenta zeroed out, time 94299.90 +Momenta zeroed out, time 94399.90 +Momenta zeroed out, time 94499.90 +Momenta zeroed out, time 94599.90 +Momenta zeroed out, time 94699.90 +Momenta zeroed out, time 94799.90 +Momenta zeroed out, time 94899.90 +Velocities reset to random values, time 94999.90 +Momenta zeroed out, time 94999.90 +Momenta zeroed out, time 95099.90 +Momenta zeroed out, time 95199.90 +Momenta zeroed out, time 95299.90 +Momenta zeroed out, time 95399.90 +Momenta zeroed out, time 95499.90 +Momenta zeroed out, time 95599.90 +Momenta zeroed out, time 95699.90 +Momenta zeroed out, time 95799.90 +Momenta zeroed out, time 95899.90 +Velocities reset to random values, time 95999.90 +Momenta zeroed out, time 95999.90 +Momenta zeroed out, time 96099.90 +Momenta zeroed out, time 96199.90 +Momenta zeroed out, time 96299.90 +Momenta zeroed out, time 96399.90 +Momenta zeroed out, time 96499.90 +Momenta zeroed out, time 96599.90 +Momenta zeroed out, time 96699.90 +Momenta zeroed out, time 96799.90 +Momenta zeroed out, time 96899.90 +Velocities reset to random values, time 96999.90 +Momenta zeroed out, time 96999.90 +Momenta zeroed out, time 97099.90 +Momenta zeroed out, time 97199.90 +Momenta zeroed out, time 97299.90 +Momenta zeroed out, time 97399.90 +Momenta zeroed out, time 97499.90 +Momenta zeroed out, time 97599.90 +Momenta zeroed out, time 97699.90 +Momenta zeroed out, time 97799.90 +Momenta zeroed out, time 97899.90 +Velocities reset to random values, time 97999.90 +Momenta zeroed out, time 97999.90 +Momenta zeroed out, time 98099.90 +Momenta zeroed out, time 98199.90 +Momenta zeroed out, time 98299.90 +Momenta zeroed out, time 98399.90 +Momenta zeroed out, time 98499.90 +Momenta zeroed out, time 98599.90 +Momenta zeroed out, time 98699.90 +Momenta zeroed out, time 98799.90 +Momenta zeroed out, time 98899.90 +Velocities reset to random values, time 98999.90 +Momenta zeroed out, time 98999.90 +Momenta zeroed out, time 99099.90 +Momenta zeroed out, time 99199.90 +Momenta zeroed out, time 99299.90 +Momenta zeroed out, time 99399.90 +Momenta zeroed out, time 99499.90 +Momenta zeroed out, time 99599.90 +Momenta zeroed out, time 99699.90 +Momenta zeroed out, time 99799.90 +Momenta zeroed out, time 99899.90 +Velocities reset to random values, time 99999.90 +Momenta zeroed out, time 99999.90 + + +=================================== Timing =================================== + + MD calculations setup: 3.90625E-03 + Energy & gradient evaluation: 3.04379E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.23145E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 334.921875000000 sec diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_000.rst b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_000.rst new file mode 100644 index 0000000..116f03e --- /dev/null +++ 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