From 4677231d37cbe20d360cd65e3942b48aa4b2fe26 Mon Sep 17 00:00:00 2001 From: Adam Liwo Date: Thu, 14 Jun 2012 16:10:25 -0400 Subject: [PATCH] 6/14/2012 by Adam 1. Fixed a bug in the minimization in angles im all versions; varia was a simple variable in the calling and a vector in the called subroutine. 2. Removed (wrong) temperature scaling in the CSA snd in the MD version. 3. Added selection of printout information in SUMSL. --- examples/unres/MINIM/1L2Y.pdb |11777 ++++++++++++++++++++ examples/unres/MINIM/1L2Y_ene.inp | 25 + examples/unres/MINIM/1L2Y_ene.out_GB | 234 + examples/unres/MINIM/1L2Y_min-fulloutput.inp | 26 + examples/unres/MINIM/1L2Y_min-fulloutput.out_GB | 601 + examples/unres/MINIM/1L2Y_min-fulloutput_GB.int | 13 + examples/unres/MINIM/1L2Y_min-rand-oneletter.inp | 13 + .../unres/MINIM/1L2Y_min-rand-oneletter.out_GB | 296 + .../unres/MINIM/1L2Y_min-rand-oneletter_GB.int | 13 + examples/unres/MINIM/1L2Y_min-rand.inp | 14 + examples/unres/MINIM/1L2Y_min-rand.out_GB | 296 + examples/unres/MINIM/1L2Y_min-rand_GB.int | 13 + examples/unres/MINIM/1L2Y_min.inp | 26 + examples/unres/MINIM/1L2Y_min.out_GB | 296 + examples/unres/MINIM/1L2Y_min_GB.int | 13 + examples/unres/MINIM/unres_single.sh | 24 + .../unres/unres-3.1-examples-minim_bugfix.tar.gz | Bin 0 -> 178112 bytes source/cluster/wham/src-M/Makefile | 36 +- source/cluster/wham/src-M/Makefile-MPICH-ifort | 43 + source/cluster/wham/src-M/arcos.o | Bin 0 -> 1616 bytes source/cluster/wham/src-M/cartprint.o | Bin 0 -> 3936 bytes source/cluster/wham/src-M/chainbuild.o | Bin 0 -> 20592 bytes source/cluster/wham/src-M/contact.o | Bin 0 -> 4712 bytes source/cluster/wham/src-M/convert.o | Bin 0 -> 3128 bytes source/cluster/wham/src-M/energy_p_new.o | Bin 0 -> 596984 bytes source/cluster/wham/src-M/fitsq.o | Bin 0 -> 19136 bytes source/cluster/wham/src-M/geomout.F | 8 +- source/cluster/wham/src-M/geomout.o | Bin 0 -> 32656 bytes source/cluster/wham/src-M/gnmr1.o | Bin 0 -> 2184 bytes source/cluster/wham/src-M/hc.o | Bin 0 -> 11760 bytes source/cluster/wham/src-M/icant.o | Bin 0 -> 1032 bytes source/cluster/wham/src-M/initialize_p.o | Bin 0 -> 15192 bytes source/cluster/wham/src-M/int_from_cart1.o | Bin 0 -> 8056 bytes source/cluster/wham/src-M/intcor.o | Bin 0 -> 3696 bytes source/cluster/wham/src-M/main_clust.o | Bin 0 -> 49024 bytes source/cluster/wham/src-M/matmult.o | Bin 0 -> 1960 bytes source/cluster/wham/src-M/misc.o | Bin 0 -> 7928 bytes source/cluster/wham/src-M/noyes.o | Bin 0 -> 2248 bytes source/cluster/wham/src-M/parmread.o | Bin 0 -> 50928 bytes source/cluster/wham/src-M/permut.o | Bin 0 -> 3264 bytes source/cluster/wham/src-M/pinorm.o | Bin 0 -> 1240 bytes source/cluster/wham/src-M/printmat.o | Bin 0 -> 3080 bytes source/cluster/wham/src-M/probabl.o | Bin 0 -> 14496 bytes source/cluster/wham/src-M/proc_proc.o | Bin 0 -> 2504 bytes source/cluster/wham/src-M/read_coords.o | Bin 0 -> 69064 bytes source/cluster/wham/src-M/read_ref_str.o | Bin 0 -> 14288 bytes source/cluster/wham/src-M/readpdb.o | Bin 0 -> 26680 bytes source/cluster/wham/src-M/readrtns.o | Bin 0 -> 83056 bytes source/cluster/wham/src-M/rescode.o | Bin 0 -> 2904 bytes source/cluster/wham/src-M/setup_var.o | Bin 0 -> 1904 bytes source/cluster/wham/src-M/srtclust.o | Bin 0 -> 7496 bytes source/cluster/wham/src-M/timing.o | Bin 0 -> 4176 bytes source/cluster/wham/src-M/track.o | Bin 0 -> 30328 bytes source/cluster/wham/src-M/work_partition.o | Bin 0 -> 8736 bytes source/cluster/wham/src-M/wrtclust.o | Bin 0 -> 48760 bytes source/cluster/wham/src-M/xdrf/Makefile | 27 + source/cluster/wham/src-M/xdrf/Makefile_jubl | 31 + source/cluster/wham/src-M/xdrf/Makefile_linux | 27 + source/cluster/wham/src-M/xdrf/RS6K.m4 | 20 + source/cluster/wham/src-M/xdrf/ftocstr.c | 35 + source/cluster/wham/src-M/xdrf/ftocstr.o | Bin 0 -> 1456 bytes source/cluster/wham/src-M/xdrf/libxdrf.a | Bin 0 -> 22106 bytes source/cluster/wham/src-M/xdrf/libxdrf.m4 | 1238 ++ source/cluster/wham/src-M/xdrf/libxdrf.o | Bin 0 -> 20104 bytes source/cluster/wham/src-M/xdrf/types.h | 99 + source/cluster/wham/src-M/xdrf/underscore.m4 | 19 + source/cluster/wham/src-M/xdrf/xdr.c | 752 ++ source/cluster/wham/src-M/xdrf/xdr.h | 379 + source/cluster/wham/src-M/xdrf/xdr_array.c | 174 + source/cluster/wham/src-M/xdrf/xdr_float.c | 307 + source/cluster/wham/src-M/xdrf/xdr_stdio.c | 196 + source/cluster/wham/src-M/xdrf/xdrf.h | 10 + source/unres/src_CSA/COMMON.MINIM | 7 +- source/unres/src_CSA/Makefile | 2 +- source/unres/src_CSA/Makefile-single_4P | 91 + source/unres/src_CSA/Makefile_4P | 3 +- source/unres/src_CSA/bank.F | 2 + source/unres/src_CSA/minim_jlee.F | 11 + source/unres/src_CSA/minim_mult.F | 11 + source/unres/src_CSA/minimize_p.F | 20 +- source/unres/src_CSA/newconf.F | 2456 ++++ source/unres/src_CSA/readrtns_csa.F | 7 +- source/unres/src_CSA/sc_move.F | 2 + source/unres/src_CSA/test.F | 159 +- source/unres/src_CSA/together.F | 13 + source/unres/src_CSA/unres_csa.F | 14 +- source/unres/src_MD-M/COMMON.MINIM | 7 +- source/unres/src_MD-M/Makefile | 2 +- source/unres/src_MD-M/cinfo.f | 14 +- source/unres/src_MD-M/minimize_p.F | 18 +- source/unres/src_MD-M/readrtns_CSA.F | 5 +- source/unres/src_MD-M/tmptmp | 2 +- source/unres/src_MD-M/unres.F | 1 + source/unres/src_MD/COMMON.MINIM | 7 +- source/unres/src_MD/Makefile | 2 +- source/unres/src_MD/Makefile_MPICH_ifort | 12 - source/unres/src_MD/cinfo.f | 21 +- source/unres/src_MD/minimize_p.F | 18 +- source/unres/src_MD/readrtns.F | 5 +- source/unres/src_MD/unres.F | 1 + source/unres/src_MIN/COMMON.MINIM | 7 +- source/unres/src_MIN/DIMENSIONS | 2 +- source/unres/src_MIN/MP.F | 1 + source/unres/src_MIN/Makefile | 93 +- source/unres/src_MIN/Makefile_OLDPARM_ifort | 18 +- source/unres/src_MIN/energy_p_new_barrier.F | 2 +- source/unres/src_MIN/minimize_p.F | 53 +- source/unres/src_MIN/readrtns_min.F | 18 +- source/unres/src_MIN/unres_min.F | 79 +- source/unres/unres-3.1-src-minim_bugfix.tar.gz | Bin 0 -> 2073194 bytes 110 files changed, 19909 insertions(+), 358 deletions(-) create mode 100644 examples/unres/MINIM/1L2Y.pdb create mode 100644 examples/unres/MINIM/1L2Y_ene.inp create mode 100644 examples/unres/MINIM/1L2Y_ene.out_GB create mode 100644 examples/unres/MINIM/1L2Y_min-fulloutput.inp create mode 100644 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source/unres/src_CSA/Makefile-single_4P create mode 100644 source/unres/src_CSA/newconf.F mode change 100644 => 120000 source/unres/src_MIN/Makefile create mode 100644 source/unres/unres-3.1-src-minim_bugfix.tar.gz diff --git a/examples/unres/MINIM/1L2Y.pdb b/examples/unres/MINIM/1L2Y.pdb new file mode 100644 index 0000000..0087f54 --- /dev/null +++ b/examples/unres/MINIM/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/MINIM/1L2Y_ene.inp b/examples/unres/MINIM/1L2Y_ene.inp new file mode 100644 index 0000000..7cc16ea --- /dev/null +++ b/examples/unres/MINIM/1L2Y_ene.inp @@ -0,0 +1,25 @@ +1L2Y +SEED=-3059743 REFSTR PDBREF ENERGY +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 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 + 104.9286 87.6954 81.9040 82.4664 84.4658 83.9446 85.3958 91.4490 + 94.6016 101.8618 119.3634 94.3628 96.2641 138.1186 96.2995 129.7022 + 109.4446 106.3486 106.0416 108.7182 + -100.4302 72.4264 66.0265 51.4337 53.5083 60.5686 44.1766 67.6037 + -72.8136 -61.9155 -75.8939 67.3579 129.7011 -95.5708 63.9717 -74.5043 + -122.3059 -134.6048 92.1133 + 102.3561 120.0919 152.3636 134.9756 122.3426 152.1780 159.0518 100.5580 + 139.9612 0.0000 0.0000 117.4525 137.0250 146.2899 0.0000 93.9014 + 101.0251 113.0432 93.7775 153.8351 + -82.3166 -56.6854 85.0901 -88.6662 -140.9453 38.0240 179.4707 -73.0903 + -144.7967 0.0000 0.0000 -133.1635 -106.6593 -130.3055 0.0000 -102.7467 + -111.6412 -122.0445 -102.3738 -143.3033 diff --git a/examples/unres/MINIM/1L2Y_ene.out_GB b/examples/unres/MINIM/1L2Y_ene.out_GB new file mode 100644 index 0000000..bf1cafa --- /dev/null +++ b/examples/unres/MINIM/1L2Y_ene.out_GB @@ -0,0 +1,234 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_ene.inp + Output file : 1L2Y_ene.out_GB + + Sidechain potential file : + /users/adam/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k + 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 - serial job. +******************************************************************************** + ### LAST MODIFIED 11/03/09 1:19PM by czarek + ++++ Compile info ++++ + Version MINI energy and minimization only + +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 +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. + +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: 0.000000000000000E+000 + Shifting contacts: 2 2 +Initial geometry will be read in. + +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 1.684 102.356 -82.317 +LEU 3 3.800 104.929 0.000 1.939 120.092 -56.685 +TYR 4 3.800 87.695 -100.430 2.484 152.364 85.090 +ILE 5 3.800 81.904 72.426 1.776 134.976 -88.666 +GLN 6 3.800 82.466 66.026 2.240 122.343 -140.945 +TRP 7 3.800 84.466 51.434 2.605 152.178 38.024 +LEU 8 3.800 83.945 53.508 1.939 159.052 179.471 +LYS 9 3.800 85.396 60.569 2.541 100.558 -73.090 +ASP 10 3.800 91.449 44.177 1.709 139.961 -144.797 +GLY 11 3.800 94.602 67.604 0.000 0.000 0.000 +GLY 12 3.800 101.862 -72.814 0.000 0.000 0.000 +PRO 13 3.800 119.363 -61.916 1.345 117.453 -133.163 +SER 14 3.800 94.363 -75.894 1.150 137.025 -106.659 +SER 15 3.800 96.264 67.358 1.150 146.290 -130.305 +GLY 16 3.800 138.119 129.701 0.000 0.000 0.000 +ARG 17 3.800 96.299 -95.571 3.020 93.901 -102.747 +PRO 18 3.800 129.702 63.972 1.345 101.025 -111.641 +PRO 19 3.800 109.445 -74.504 1.345 113.043 -122.044 +PRO 20 3.800 106.349 -122.306 1.345 93.778 -102.374 +SER 21 3.800 106.042 -134.605 1.150 153.835 -143.303 +D 22 3.800 108.718 92.113 0.000 0.000 0.000 +Energy evaluation or minimization calculation. + +******************************************************************************** + + Time for energy evaluation 0.000000000000000E+000 + +Virtual-chain energies: + +EVDW= -4.954316E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 5.228224E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -1.132072E+02 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= 2.375178E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 6.779273E-27 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.651995E+01 WEIGHT= 1.138730D+00 (bending) +ESC= 7.185904E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 8.243370E+00 WEIGHT= 1.985990D+00 (torsional) +ETORSD= 2.390466E+00 WEIGHT= 1.570690D+00 (double torsional) +EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -8.338619E+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= -5.753258E+00 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 1.901845E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= -7.304754E+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= -5.845169E+01 (total) + + +***** Computation time: 0 hours 0 minutes 0 seconds ***** diff --git a/examples/unres/MINIM/1L2Y_min-fulloutput.inp b/examples/unres/MINIM/1L2Y_min-fulloutput.inp new file mode 100644 index 0000000..9b8f914 --- /dev/null +++ b/examples/unres/MINIM/1L2Y_min-fulloutput.inp @@ -0,0 +1,26 @@ +1L2Y +SEED=-3059743 REFSTR PDBREF ENERGY MINIMIZE +print_min_ini print_min_res print_min_stat +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 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 + 104.9286 87.6954 81.9040 82.4664 84.4658 83.9446 85.3958 91.4490 + 94.6016 101.8618 119.3634 94.3628 96.2641 138.1186 96.2995 129.7022 + 109.4446 106.3486 106.0416 108.7182 + -100.4302 72.4264 66.0265 51.4337 53.5083 60.5686 44.1766 67.6037 + -72.8136 -61.9155 -75.8939 67.3579 129.7011 -95.5708 63.9717 -74.5043 + -122.3059 -134.6048 92.1133 + 102.3561 120.0919 152.3636 134.9756 122.3426 152.1780 159.0518 100.5580 + 139.9612 0.0000 0.0000 117.4525 137.0250 146.2899 0.0000 93.9014 + 101.0251 113.0432 93.7775 153.8351 + -82.3166 -56.6854 85.0901 -88.6662 -140.9453 38.0240 179.4707 -73.0903 + -144.7967 0.0000 0.0000 -133.1635 -106.6593 -130.3055 0.0000 -102.7467 + -111.6412 -122.0445 -102.3738 -143.3033 diff --git a/examples/unres/MINIM/1L2Y_min-fulloutput.out_GB b/examples/unres/MINIM/1L2Y_min-fulloutput.out_GB new file mode 100644 index 0000000..d662b2c --- /dev/null +++ b/examples/unres/MINIM/1L2Y_min-fulloutput.out_GB @@ -0,0 +1,601 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_min-fulloutput.inp + Output file : 1L2Y_min-fulloutput.out_GB + + Sidechain potential file : + /users/adam/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k + 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 - serial job. +******************************************************************************** + ### LAST MODIFIED 11/03/09 1:19PM by czarek + ++++ Compile info ++++ + Version MINI energy and minimization only + +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 +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. + +******************************************************************************** + Options in energy minimization: +******************************************************************************** +MaxMin: 2000 MaxFun: 5000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04 + +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: 0.000000000000000E+000 + Shifting contacts: 2 2 +Initial geometry will be read in. + +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 1.684 102.356 -82.317 +LEU 3 3.800 104.929 0.000 1.939 120.092 -56.685 +TYR 4 3.800 87.695 -100.430 2.484 152.364 85.090 +ILE 5 3.800 81.904 72.426 1.776 134.976 -88.666 +GLN 6 3.800 82.466 66.026 2.240 122.343 -140.945 +TRP 7 3.800 84.466 51.434 2.605 152.178 38.024 +LEU 8 3.800 83.945 53.508 1.939 159.052 179.471 +LYS 9 3.800 85.396 60.569 2.541 100.558 -73.090 +ASP 10 3.800 91.449 44.177 1.709 139.961 -144.797 +GLY 11 3.800 94.602 67.604 0.000 0.000 0.000 +GLY 12 3.800 101.862 -72.814 0.000 0.000 0.000 +PRO 13 3.800 119.363 -61.916 1.345 117.453 -133.163 +SER 14 3.800 94.363 -75.894 1.150 137.025 -106.659 +SER 15 3.800 96.264 67.358 1.150 146.290 -130.305 +GLY 16 3.800 138.119 129.701 0.000 0.000 0.000 +ARG 17 3.800 96.299 -95.571 3.020 93.901 -102.747 +PRO 18 3.800 129.702 63.972 1.345 101.025 -111.641 +PRO 19 3.800 109.445 -74.504 1.345 113.043 -122.044 +PRO 20 3.800 106.349 -122.306 1.345 93.778 -102.374 +SER 21 3.800 106.042 -134.605 1.150 153.835 -143.303 +D 22 3.800 108.718 92.113 0.000 0.000 0.000 +Energy evaluation or minimization calculation. + +Conformations will be energy-minimized. +******************************************************************************** + + Time for energy evaluation 0.000000000000000E+000 + +Virtual-chain energies: + +EVDW= -4.954316E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 5.228224E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -1.132072E+02 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= 2.375178E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 6.779273E-27 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.651995E+01 WEIGHT= 1.138730D+00 (bending) +ESC= 7.185904E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 8.243370E+00 WEIGHT= 1.985990D+00 (torsional) +ETORSD= 2.390466E+00 WEIGHT= 1.570690D+00 (double torsional) +EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -8.338619E+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= -5.753258E+00 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 1.901845E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= -7.304754E+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= -5.845169E+01 (total) + + nondefault values.... + + rdfcmx.... v(25) = 0.2000000D+01 + afctol.... v(31) = 0.1000000D-01 + rfctol.... v(32) = 0.1000000D-03 + xftol..... v(34) = 0.1387779D-16 + lmax0..... v(35) = 0.1000000D+00 + + i initial x(i) d(i) + + 1 -0.175284D+01 0.100D+00 + 2 0.126408D+01 0.100D+00 + 3 0.115238D+01 0.100D+00 + 4 0.897687D+00 0.100D+00 + 5 0.933896D+00 0.100D+00 + 6 0.105712D+01 0.100D+00 + 7 0.771027D+00 0.100D+00 + 8 0.117991D+01 0.100D+00 + 9 -0.127084D+01 0.100D+00 + 10 -0.108063D+01 0.100D+00 + 11 -0.132460D+01 0.100D+00 + 12 0.117562D+01 0.100D+00 + 13 0.226371D+01 0.100D+00 + 14 -0.166803D+01 0.100D+00 + 15 0.111652D+01 0.100D+00 + 16 -0.130035D+01 0.100D+00 + 17 -0.213464D+01 0.100D+00 + 18 -0.234930D+01 0.100D+00 + 19 0.160768D+01 0.100D+00 + 20 0.183135D+01 0.100D+00 + 21 0.153057D+01 0.100D+00 + 22 0.142949D+01 0.100D+00 + 23 0.143931D+01 0.100D+00 + 24 0.147421D+01 0.100D+00 + 25 0.146511D+01 0.100D+00 + 26 0.149044D+01 0.100D+00 + 27 0.159609D+01 0.100D+00 + 28 0.165111D+01 0.100D+00 + 29 0.177782D+01 0.100D+00 + 30 0.208328D+01 0.100D+00 + 31 0.164694D+01 0.100D+00 + 32 0.168013D+01 0.100D+00 + 33 0.241062D+01 0.100D+00 + 34 0.168074D+01 0.100D+00 + 35 0.226373D+01 0.100D+00 + 36 0.191017D+01 0.100D+00 + 37 0.185613D+01 0.100D+00 + 38 0.185078D+01 0.100D+00 + 39 0.189749D+01 0.100D+00 + 40 0.178645D+01 0.100D+00 + 41 0.209600D+01 0.100D+00 + 42 0.265925D+01 0.100D+00 + 43 0.235577D+01 0.100D+00 + 44 0.213528D+01 0.100D+00 + 45 0.265601D+01 0.100D+00 + 46 0.277598D+01 0.100D+00 + 47 0.175507D+01 0.100D+00 + 48 0.244278D+01 0.100D+00 + 49 0.204993D+01 0.100D+00 + 50 0.239154D+01 0.100D+00 + 51 0.255324D+01 0.100D+00 + 52 0.163889D+01 0.100D+00 + 53 0.176322D+01 0.100D+00 + 54 0.197298D+01 0.100D+00 + 55 0.163673D+01 0.100D+00 + 56 0.268493D+01 0.100D+00 + 57 -0.143670D+01 0.100D+00 + 58 -0.989347D+00 0.100D+00 + 59 0.148510D+01 0.100D+00 + 60 -0.154752D+01 0.100D+00 + 61 -0.245996D+01 0.100D+00 + 62 0.663644D+00 0.100D+00 + 63 0.313235D+01 0.100D+00 + 64 -0.127567D+01 0.100D+00 + 65 -0.252718D+01 0.100D+00 + 66 -0.232414D+01 0.100D+00 + 67 -0.186156D+01 0.100D+00 + 68 -0.227426D+01 0.100D+00 + 69 -0.179327D+01 0.100D+00 + 70 -0.194851D+01 0.100D+00 + 71 -0.213008D+01 0.100D+00 + 72 -0.178676D+01 0.100D+00 + 73 -0.250111D+01 0.100D+00 + + it nf f reldf preldf reldx stppar d*step npreldf + + 0 1 -0.585D+02 + 2 4 -0.612D+02 0.11D-01 0.18D+00 0.6D-02 0.2D+01 0.1D-01 0.26D+05 + 4 6 -0.649D+02 0.45D-01 0.49D-01 0.3D-02 0.2D+01 0.5D-02 0.34D+04 + 6 9 -0.659D+02 0.62D-02 0.71D-02 0.9D-03 0.2D+01 0.1D-02 0.15D+04 + 8 11 -0.671D+02 0.13D-01 0.14D-01 0.2D-02 0.2D+01 0.3D-02 0.95D+03 + 10 13 -0.688D+02 0.13D-01 0.13D-01 0.3D-02 0.2D+01 0.3D-02 0.14D+04 + 12 16 -0.707D+02 0.33D-02 0.62D-02 0.8D-03 0.2D+01 0.1D-02 0.14D+04 + 14 18 -0.713D+02 0.42D-02 0.44D-02 0.1D-02 0.2D+01 0.1D-02 0.91D+03 + 16 20 -0.727D+02 0.12D-01 0.16D-01 0.4D-02 0.2D+01 0.5D-02 0.42D+03 + 18 22 -0.741D+02 0.84D-02 0.15D-01 0.4D-02 0.2D+01 0.5D-02 0.28D+03 + 20 25 -0.744D+02 0.12D-02 0.89D-02 0.1D-02 0.2D+01 0.2D-02 0.21D+03 + 22 27 -0.751D+02 0.39D-02 0.56D-02 0.1D-02 0.2D+01 0.2D-02 0.17D+03 + 24 30 -0.752D+02 0.46D-03 0.11D-02 0.4D-03 0.2D+01 0.6D-03 0.15D+03 + 26 32 -0.753D+02 0.98D-03 0.11D-02 0.4D-03 0.2D+01 0.6D-03 0.12D+03 + 28 36 -0.762D+02 0.62D-02 0.92D-02 0.2D-02 0.2D+01 0.5D-02 0.25D+03 + 30 38 -0.767D+02 0.20D-02 0.12D-01 0.2D-02 0.2D+01 0.5D-02 0.11D+03 + 32 40 -0.774D+02 0.70D-02 0.19D-01 0.3D-02 0.2D+01 0.5D-02 0.20D+03 + 34 42 -0.778D+02 0.12D-02 0.11D-01 0.2D-02 0.2D+01 0.5D-02 0.74D+02 + 36 44 -0.785D+02 0.55D-02 0.17D-01 0.3D-02 0.2D+01 0.5D-02 0.89D+02 + 38 47 -0.791D+02 0.62D-03 0.15D-02 0.3D-03 0.2D+03 0.5D-03 0.66D+02 + 40 49 -0.792D+02 0.71D-03 0.74D-03 0.3D-03 0.2D+01 0.5D-03 0.53D+02 + 42 53 -0.797D+02 0.53D-02 0.69D-02 0.5D-02 0.2D+01 0.8D-02 0.38D+02 + 44 55 -0.803D+02 0.30D-02 0.10D-01 0.5D-02 0.2D+01 0.8D-02 0.83D+02 + 46 58 -0.807D+02 0.45D-02 0.47D-02 0.9D-03 0.2D+01 0.2D-02 0.28D+02 + 48 60 -0.809D+02 0.15D-02 0.27D-02 0.1D-02 0.2D+01 0.2D-02 0.13D+02 + 50 62 -0.810D+02 0.77D-03 0.93D-03 0.1D-02 0.2D+01 0.2D-02 0.12D+02 + 52 64 -0.812D+02 0.12D-02 0.20D-02 0.2D-02 0.2D+01 0.3D-02 0.10D+02 + 54 66 -0.814D+02 0.20D-02 0.29D-02 0.2D-02 0.2D+01 0.3D-02 0.19D+02 + 56 68 -0.815D+02 0.11D-02 0.20D-02 0.1D-02 0.2D+01 0.2D-02 0.87D+01 + 58 70 -0.817D+02 0.66D-03 0.10D-02 0.1D-02 0.2D+01 0.2D-02 0.62D+01 + 60 75 -0.818D+02 0.20D-03 0.34D-03 0.2D-03 0.5D+01 0.3D-03 0.66D+01 + 62 77 -0.818D+02 0.32D-03 0.35D-03 0.3D-03 0.2D+01 0.5D-03 0.81D+01 + 64 79 -0.819D+02 0.62D-03 0.87D-03 0.1D-02 0.2D+01 0.2D-02 0.30D+01 + 66 81 -0.819D+02 0.51D-04 0.92D-03 0.2D-02 0.2D+01 0.2D-02 0.44D+01 + 68 83 -0.820D+02 0.67D-03 0.77D-03 0.5D-03 0.2D+01 0.1D-02 0.58D+01 + 70 85 -0.821D+02 0.17D-03 0.78D-03 0.7D-03 0.2D+01 0.1D-02 0.47D+01 + 72 89 -0.822D+02 0.85D-03 0.12D-02 0.3D-02 0.2D+01 0.4D-02 0.37D+01 + 74 91 -0.823D+02 0.10D-02 0.23D-02 0.3D-02 0.2D+01 0.4D-02 0.14D+02 + 76 93 -0.825D+02 0.95D-03 0.16D-02 0.3D-02 0.2D+01 0.4D-02 0.45D+01 + 78 95 -0.825D+02 0.27D-03 0.16D-02 0.2D-02 0.2D+01 0.2D-02 0.56D+01 + 80 97 -0.826D+02 0.49D-03 0.61D-03 0.2D-02 0.2D+01 0.2D-02 0.34D+01 + 82 99 -0.827D+02 0.35D-03 0.54D-03 0.2D-02 0.2D+01 0.2D-02 0.29D+01 + 84 101 -0.827D+02 0.39D-03 0.42D-03 0.2D-02 0.2D+01 0.2D-02 0.23D+01 + 86 103 -0.828D+02 0.65D-03 0.82D-03 0.6D-02 0.2D+01 0.4D-02 0.28D+01 + 88 105 -0.829D+02 0.47D-03 0.95D-03 0.6D-02 0.2D+01 0.4D-02 0.36D+01 + 90 107 -0.830D+02 0.54D-03 0.89D-03 0.5D-02 0.2D+01 0.4D-02 0.16D+01 + 92 111 -0.830D+02 0.15D-03 0.18D-03 0.1D-03 0.2D+01 0.2D-03 0.16D+01 + 94 113 -0.830D+02 0.67D-04 0.75D-04 0.3D-03 0.2D+01 0.3D-03 0.12D+01 + 96 115 -0.830D+02 0.14D-03 0.17D-03 0.1D-02 0.2D+01 0.1D-02 0.45D+00 + 98 117 -0.831D+02 0.94D-04 0.25D-03 0.3D-02 0.2D+01 0.3D-02 0.28D+00 + 100 119 -0.831D+02 0.20D-03 0.50D-03 0.3D-02 0.2D+01 0.3D-02 0.10D+01 + 102 121 -0.831D+02 0.11D-03 0.32D-03 0.2D-02 0.2D+01 0.3D-02 0.50D+00 + 104 123 -0.831D+02 0.21D-03 0.53D-03 0.2D-02 0.2D+01 0.3D-02 0.79D+00 + 106 125 -0.832D+02 0.21D-03 0.32D-03 0.2D-02 0.2D+01 0.3D-02 0.43D+00 + 108 127 -0.832D+02 0.19D-03 0.33D-03 0.2D-02 0.2D+01 0.3D-02 0.63D+00 + 110 129 -0.832D+02 0.22D-03 0.26D-03 0.3D-02 0.2D+01 0.3D-02 0.51D+00 + 112 132 -0.833D+02 0.19D-03 0.51D-03 0.6D-02 0.2D+01 0.5D-02 0.18D+01 + 114 134 -0.834D+02 0.55D-03 0.68D-03 0.5D-02 0.2D+01 0.5D-02 0.18D+01 + 116 136 -0.834D+02 0.32D-03 0.79D-03 0.6D-02 0.2D+01 0.5D-02 0.29D+01 + 118 138 -0.835D+02 0.46D-03 0.59D-03 0.6D-02 0.2D+01 0.5D-02 0.11D+01 + 120 140 -0.836D+02 0.19D-03 0.75D-03 0.4D-02 0.2D+01 0.5D-02 0.13D+01 + 122 142 -0.836D+02 0.46D-03 0.11D-02 0.4D-02 0.2D+01 0.5D-02 0.11D+01 + 124 147 -0.837D+02 0.12D-03 0.50D-03 0.3D-03 0.3D+01 0.4D-03 0.97D+00 + 126 149 -0.837D+02 0.28D-04 0.12D-03 0.2D-03 0.2D+01 0.4D-03 0.15D+01 + 128 151 -0.837D+02 0.55D-04 0.64D-04 0.3D-03 0.2D+01 0.4D-03 0.82D+00 + 130 155 -0.837D+02 0.38D-03 0.56D-03 0.4D-02 0.2D+01 0.6D-02 0.36D+00 + 132 157 -0.838D+02 0.41D-03 0.70D-03 0.6D-02 0.2D+01 0.6D-02 0.53D+00 + 134 159 -0.838D+02 0.14D-03 0.73D-03 0.5D-02 0.2D+01 0.6D-02 0.54D+00 + 136 162 -0.839D+02 0.38D-03 0.68D-03 0.2D-02 0.2D+01 0.3D-02 0.49D+00 + 138 164 -0.839D+02 0.17D-04 0.32D-03 0.3D-02 0.2D+01 0.3D-02 0.28D+00 + 140 166 -0.839D+02 0.17D-03 0.30D-03 0.1D-02 0.2D+01 0.1D-02 0.22D+00 + 142 168 -0.839D+02 0.60D-04 0.91D-04 0.1D-02 0.2D+01 0.1D-02 0.15D+00 + 144 170 -0.839D+02 0.62D-04 0.11D-03 0.2D-02 0.2D+01 0.1D-02 0.11D+00 + 146 172 -0.839D+02 0.13D-04 0.16D-03 0.4D-02 0.2D+01 0.3D-02 0.10D+00 + 148 177 -0.839D+02 0.55D-05 0.23D-04 0.5D-04 0.3D+01 0.7D-04 0.14D+00 + 150 179 -0.839D+02 0.86D-05 0.99D-05 0.7D-04 0.2D+01 0.7D-04 0.15D+00 + 152 181 -0.839D+02 0.19D-04 0.21D-04 0.4D-03 0.2D+01 0.3D-03 0.12D+00 + 154 185 -0.840D+02 0.63D-04 0.12D-03 0.3D-02 0.2D+01 0.2D-02 0.98D-01 + 156 187 -0.840D+02 0.48D-04 0.12D-03 0.3D-02 0.2D+01 0.2D-02 0.54D-01 + 158 189 -0.840D+02 0.35D-04 0.14D-03 0.3D-02 0.2D+01 0.2D-02 0.87D-01 + 160 191 -0.840D+02 0.61D-04 0.11D-03 0.3D-02 0.2D+01 0.2D-02 0.55D-01 + 162 193 -0.840D+02 0.34D-04 0.11D-03 0.3D-02 0.2D+01 0.2D-02 0.37D-01 + 164 195 -0.840D+02 0.64D-04 0.13D-03 0.3D-02 0.2D+01 0.2D-02 0.67D-01 + 166 201 -0.840D+02 0.44D-05 0.55D-05 0.4D-04 0.2D+01 0.4D-04 0.54D-01 + 168 203 -0.840D+02 0.40D-05 0.43D-05 0.1D-03 0.2D+01 0.8D-04 0.48D-01 + 170 207 -0.840D+02 0.28D-04 0.38D-04 0.2D-02 0.2D+01 0.1D-02 0.26D-01 + 172 209 -0.840D+02 0.23D-04 0.34D-04 0.2D-02 0.2D+01 0.1D-02 0.21D-01 + 174 211 -0.840D+02 0.17D-04 0.29D-04 0.2D-02 0.2D+01 0.1D-02 0.23D-01 + 176 213 -0.840D+02 0.32D-04 0.46D-04 0.2D-02 0.2D+01 0.1D-02 0.21D-01 + 178 218 -0.840D+02 0.21D-06 0.41D-05 0.2D-04 0.4D+01 0.3D-04 0.13D-01 + 180 221 -0.840D+02 0.41D-05 0.48D-05 0.4D-04 0.3D+01 0.6D-04 0.17D-01 + 182 223 -0.840D+02 0.32D-05 0.35D-05 0.2D-03 0.2D+01 0.1D-03 0.17D-01 + 184 228 -0.840D+02 0.14D-04 0.40D-04 0.3D-02 0.2D+01 0.2D-02 0.32D-01 + 186 230 -0.840D+02 0.13D-04 0.43D-04 0.3D-02 0.2D+01 0.2D-02 0.11D-01 + 188 232 -0.840D+02 0.19D-05 0.45D-04 0.3D-02 0.2D+01 0.2D-02 0.17D-01 + 190 234 -0.840D+02 0.27D-04 0.40D-04 0.1D-02 0.2D+01 0.1D-02 0.13D-01 + 192 238 -0.840D+02 0.25D-05 0.45D-05 0.2D-04 0.9D+01 0.3D-04 0.57D-02 + 194 240 -0.840D+02 0.21D-05 0.23D-05 0.3D-04 0.2D+01 0.3D-04 0.77D-02 + 196 242 -0.840D+02 0.27D-05 0.30D-05 0.2D-03 0.2D+01 0.1D-03 0.62D-02 + 198 244 -0.840D+02 0.53D-05 0.60D-05 0.8D-03 0.2D+01 0.5D-03 0.33D-02 + 200 249 -0.840D+02 0.18D-05 0.33D-05 0.2D-04 0.7D+01 0.3D-04 0.55D-02 + 202 251 -0.840D+02 0.17D-05 0.17D-05 0.1D-03 0.2D+01 0.7D-04 0.92D-02 + 204 256 -0.840D+02 0.19D-04 0.30D-04 0.4D-02 0.2D+01 0.2D-02 0.63D-02 + 206 263 -0.840D+02 0.83D-06 0.95D-06 0.2D-04 0.2D+01 0.2D-04 0.88D-02 + 208 265 -0.840D+02 0.12D-05 0.14D-05 0.1D-03 0.2D+01 0.8D-04 0.65D-02 + 210 267 -0.840D+02 0.23D-05 0.32D-05 0.4D-03 0.2D+01 0.3D-03 0.19D-02 + 212 269 -0.840D+02 0.21D-05 0.28D-05 0.3D-03 0.2D+01 0.3D-03 0.73D-03 + 214 272 -0.840D+02 0.85D-06 0.13D-05 0.4D-04 0.2D+01 0.3D-04 0.16D-02 + 216 274 -0.840D+02 0.51D-06 0.55D-06 0.4D-04 0.2D+01 0.3D-04 0.12D-02 + 218 278 -0.840D+02 0.28D-05 0.39D-05 0.8D-03 0.2D+01 0.5D-03 0.63D-03 + 220 280 -0.840D+02 0.24D-05 0.40D-05 0.7D-03 0.2D+01 0.5D-03 0.89D-03 + 222 286 -0.840D+02 0.41D-06 0.42D-06 0.9D-05 0.2D+01 0.1D-04 0.15D-02 + 224 288 -0.840D+02 0.68D-06 0.75D-06 0.5D-04 0.2D+01 0.5D-04 0.12D-02 + 226 290 -0.840D+02 0.11D-05 0.15D-05 0.2D-03 0.2D+01 0.2D-03 0.40D-03 + 228 292 -0.840D+02 0.59D-06 0.15D-05 0.2D-03 0.2D+01 0.2D-03 0.55D-03 + 230 294 -0.840D+02 0.14D-05 0.21D-05 0.1D-03 0.2D+01 0.2D-03 0.75D-03 + 232 296 -0.840D+02 0.54D-06 0.15D-05 0.3D-03 0.2D+01 0.2D-03 0.40D-03 + 234 298 -0.840D+02 0.85D-06 0.13D-05 0.2D-03 0.2D+01 0.2D-03 0.41D-03 + 236 300 -0.840D+02 0.71D-06 0.14D-05 0.2D-03 0.2D+01 0.2D-03 0.45D-03 + 238 302 -0.840D+02 0.73D-06 0.11D-05 0.2D-03 0.2D+01 0.2D-03 0.44D-03 + 240 304 -0.840D+02 0.70D-06 0.13D-05 0.2D-03 0.2D+01 0.2D-03 0.26D-03 + 242 306 -0.840D+02 0.71D-06 0.11D-05 0.2D-03 0.2D+01 0.2D-03 0.28D-03 + 244 308 -0.840D+02 0.57D-06 0.94D-06 0.2D-03 0.2D+01 0.2D-03 0.19D-03 + 246 310 -0.840D+02 0.72D-06 0.12D-05 0.1D-03 0.2D+01 0.2D-03 0.26D-03 + 248 312 -0.840D+02 0.62D-06 0.11D-05 0.2D-03 0.2D+01 0.2D-03 0.23D-03 + 250 314 -0.840D+02 0.56D-06 0.97D-06 0.2D-03 0.2D+01 0.2D-03 0.20D-03 + 252 316 -0.840D+02 0.81D-06 0.14D-05 0.2D-03 0.2D+01 0.2D-03 0.17D-03 + 254 318 -0.840D+02 0.48D-06 0.94D-06 0.1D-03 0.2D+01 0.2D-03 0.15D-03 + 256 320 -0.840D+02 0.53D-06 0.96D-06 0.2D-03 0.2D+01 0.2D-03 0.16D-03 + 258 322 -0.840D+02 0.46D-06 0.88D-06 0.1D-03 0.2D+01 0.2D-03 0.16D-03 + 260 324 -0.840D+02 0.58D-06 0.10D-05 0.2D-03 0.2D+01 0.2D-03 0.12D-03 + 262 326 -0.840D+02 0.19D-06 0.12D-05 0.3D-03 0.2D+01 0.4D-03 0.13D-03 + 264 332 -0.840D+02 0.12D-06 0.13D-06 0.3D-05 0.3D+01 0.5D-05 0.20D-03 + 266 334 -0.840D+02 0.17D-06 0.18D-06 0.2D-04 0.2D+01 0.2D-04 0.18D-03 + 268 336 -0.840D+02 0.38D-06 0.42D-06 0.1D-03 0.2D+01 0.8D-04 0.11D-03 + 269 337 -0.840D+02 0.51D-06 0.65D-06 0.2D-03 0.2D+01 0.2D-03 0.84D-04 + + ***** relative function convergence ***** + + function -0.840256D+02 reldx 0.176D-03 + func. evals 337 grad. evals 270 + preldf 0.646D-06 npreldf 0.839D-04 + + i final x(i) d(i) g(i) + + 1 -0.178749D+01 0.100D+00 -0.141D-01 + 2 0.111512D+01 0.100D+00 0.969D-02 + 3 0.936669D+00 0.100D+00 -0.356D-01 + 4 0.778069D+00 0.100D+00 0.187D-01 + 5 0.797697D+00 0.100D+00 -0.266D-01 + 6 0.895603D+00 0.100D+00 -0.511D-01 + 7 0.794024D+00 0.100D+00 -0.465D-02 + 8 0.114895D+01 0.100D+00 -0.616D-01 + 9 -0.121685D+01 0.100D+00 -0.746D-01 + 10 -0.110861D+01 0.100D+00 0.250D-02 + 11 -0.136445D+01 0.100D+00 -0.451D-01 + 12 0.991345D+00 0.100D+00 -0.379D-01 + 13 0.241965D+01 0.100D+00 0.651D-02 + 14 -0.145875D+01 0.100D+00 -0.669D-01 + 15 0.106692D+01 0.100D+00 -0.681D-01 + 16 -0.139647D+01 0.100D+00 -0.328D-01 + 17 -0.187845D+01 0.100D+00 -0.264D-01 + 18 -0.241497D+01 0.100D+00 0.229D-01 + 19 0.807138D+00 0.100D+00 0.105D-01 + 20 0.206776D+01 0.100D+00 -0.685D-03 + 21 0.160190D+01 0.100D+00 -0.132D-01 + 22 0.157674D+01 0.100D+00 0.320D-01 + 23 0.155926D+01 0.100D+00 0.439D-01 + 24 0.157549D+01 0.100D+00 0.654D-01 + 25 0.158045D+01 0.100D+00 -0.533D-01 + 26 0.157535D+01 0.100D+00 0.831D-01 + 27 0.160311D+01 0.100D+00 0.142D+00 + 28 0.159264D+01 0.100D+00 0.147D-01 + 29 0.196604D+01 0.100D+00 -0.149D+00 + 30 0.199466D+01 0.100D+00 -0.896D-01 + 31 0.162858D+01 0.100D+00 -0.634D-01 + 32 0.164081D+01 0.100D+00 0.655D-01 + 33 0.198483D+01 0.100D+00 0.283D-01 + 34 0.164399D+01 0.100D+00 0.819D-01 + 35 0.214081D+01 0.100D+00 0.114D-01 + 36 0.205388D+01 0.100D+00 0.300D-01 + 37 0.202037D+01 0.100D+00 -0.729D-01 + 38 0.163945D+01 0.100D+00 0.197D-01 + 39 0.205517D+01 0.100D+00 0.155D-02 + 40 0.193808D+01 0.100D+00 -0.432D-01 + 41 0.244379D+01 0.100D+00 -0.417D-01 + 42 0.208974D+01 0.100D+00 0.533D-01 + 43 0.255258D+01 0.100D+00 -0.474D-01 + 44 0.204636D+01 0.100D+00 0.301D-02 + 45 0.244006D+01 0.100D+00 0.152D-01 + 46 0.241348D+01 0.100D+00 -0.216D-01 + 47 0.231516D+01 0.100D+00 -0.225D-01 + 48 0.246389D+01 0.100D+00 -0.210D-01 + 49 0.225139D+01 0.100D+00 0.143D-01 + 50 0.238640D+01 0.100D+00 -0.859D-03 + 51 0.214255D+01 0.100D+00 0.149D-02 + 52 0.153114D+01 0.100D+00 0.387D-01 + 53 0.202654D+01 0.100D+00 0.204D-01 + 54 0.247115D+01 0.100D+00 -0.285D-01 + 55 0.167205D+01 0.100D+00 0.139D-03 + 56 0.250664D+01 0.100D+00 -0.667D-02 + 57 -0.150166D+01 0.100D+00 0.357D-01 + 58 -0.819831D+00 0.100D+00 0.111D-01 + 59 0.198825D+01 0.100D+00 -0.497D-01 + 60 -0.163816D+01 0.100D+00 0.182D-01 + 61 -0.206356D+01 0.100D+00 -0.109D-01 + 62 0.865675D+00 0.100D+00 -0.655D-02 + 63 -0.258465D+01 0.100D+00 0.637D-02 + 64 -0.236666D+01 0.100D+00 0.188D-01 + 65 -0.211364D+01 0.100D+00 0.359D-02 + 66 -0.266164D+01 0.100D+00 -0.713D-02 + 67 -0.269096D+01 0.100D+00 0.212D-01 + 68 -0.253726D+01 0.100D+00 -0.604D-02 + 69 -0.180786D+01 0.100D+00 0.201D-02 + 70 -0.213667D+01 0.100D+00 0.251D-01 + 71 -0.275049D+01 0.100D+00 -0.303D-01 + 72 -0.168982D+01 0.100D+00 0.368D-01 + 73 -0.228299D+01 0.100D+00 -0.272D-02 + +SUMSL return code: 4 energy -84.02562 + + +Virtual-chain energies: + +EVDW= -5.376280E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 4.680541E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -9.586281E+01 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -2.446799E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 6.779273E-27 WEIGHT= 1.000000D+00 (stretching) +EBE= -3.660122E+01 WEIGHT= 1.138730D+00 (bending) +ESC= 5.708987E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 9.658113E+00 WEIGHT= 1.985990D+00 (torsional) +ETORSD= 4.788257E-01 WEIGHT= 1.570690D+00 (double torsional) +EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -7.085251E+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= -7.244433E+00 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 1.876661E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= -3.250661E+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= -8.402562E+01 (total) + +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 1.684 111.044 -86.039 +LEU 3 3.800 118.474 0.000 1.939 140.019 -46.973 +TYR 4 3.800 91.782 -102.415 2.484 119.733 113.918 +ILE 5 3.800 90.340 63.892 1.776 146.252 -93.860 +GLN 6 3.800 89.339 53.667 2.240 117.248 -118.234 +TRP 7 3.800 90.269 44.580 2.605 139.805 49.600 +LEU 8 3.800 90.553 45.705 1.939 138.282 -148.090 +LYS 9 3.800 90.261 51.314 2.541 132.649 -135.600 +ASP 10 3.800 91.852 45.494 1.709 141.171 -121.103 +GLY 11 3.800 91.252 65.830 0.000 180.000 180.000 +GLY 12 3.800 112.646 -69.720 0.000 180.000 180.000 +PRO 13 3.800 114.286 -63.518 1.345 128.995 -152.501 +SER 14 3.800 93.311 -78.177 1.150 136.731 -154.180 +SER 15 3.800 94.012 56.800 1.150 122.759 -145.374 +GLY 16 3.800 113.722 138.636 0.000 180.000 180.000 +ARG 17 3.800 94.193 -83.580 3.020 87.728 -103.583 +PRO 18 3.800 122.660 61.130 1.345 116.112 -122.422 +PRO 19 3.800 117.679 -80.012 1.345 141.586 -157.592 +PRO 20 3.800 115.759 -107.627 1.345 95.801 -96.819 +SER 21 3.800 93.934 -138.367 1.150 143.620 -130.805 +D 22 3.800 117.753 46.246 0.000 180.000 180.000 +SUMSL return code: 4 +# of energy evaluations: 338 +# of energy evaluations/sec: 3370.000 + + +***** Computation time: 0 hours 0 minutes 0 seconds ***** diff --git a/examples/unres/MINIM/1L2Y_min-fulloutput_GB.int b/examples/unres/MINIM/1L2Y_min-fulloutput_GB.int new file mode 100644 index 0000000..d34d730 --- /dev/null +++ b/examples/unres/MINIM/1L2Y_min-fulloutput_GB.int @@ -0,0 +1,13 @@ + 0 -84.026 0 + 118.4740 91.7823 90.3404 89.3388 90.2688 90.5528 90.2608 91.8517 + 91.2516 112.6457 114.2855 93.3110 94.0115 113.7225 94.1935 122.6596 + 117.6789 115.7586 93.9337 117.7525 + -102.4154 63.8918 53.6672 44.5801 45.7047 51.3142 45.4942 65.8300 + -69.7204 -63.5184 -78.1774 56.7999 138.6359 -83.5800 61.1299 -80.0117 + -107.6271 -138.3675 46.2456 + 111.0437 140.0186 119.7331 146.2523 117.2478 139.8052 138.2821 132.6488 + 141.1706 180.0000 180.0000 128.9951 136.7308 122.7588 180.0000 87.7280 + 116.1119 141.5865 95.8012 143.6198 + -86.0387 -46.9729 113.9184 -93.8597 -118.2335 49.5995 -148.0897 -135.5996 + -121.1027 180.0000 180.0000 -152.5007 -154.1805 -145.3740 180.0000 -103.5827 + -122.4221 -157.5917 -96.8194 -130.8054 diff --git a/examples/unres/MINIM/1L2Y_min-rand-oneletter.inp b/examples/unres/MINIM/1L2Y_min-rand-oneletter.inp new file mode 100644 index 0000000..9d54142 --- /dev/null +++ b/examples/unres/MINIM/1L2Y_min-rand-oneletter.inp @@ -0,0 +1,13 @@ +1L2Y +SEED=-3059743 REFSTR PDBREF ONE_LETTER RAND_CONF MINIMIZE + +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 WSCCOR=0.0 & +CUTOFF=7.00000 WCORR4=0.00000 +1L2Y.pdb +22 +XNLYIQWLKDGGPSSGRPPPSX + 0 + 0 diff --git a/examples/unres/MINIM/1L2Y_min-rand-oneletter.out_GB b/examples/unres/MINIM/1L2Y_min-rand-oneletter.out_GB new file mode 100644 index 0000000..3605b0b --- /dev/null +++ b/examples/unres/MINIM/1L2Y_min-rand-oneletter.out_GB @@ -0,0 +1,296 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_min-rand-oneletter.inp + Output file : 1L2Y_min-rand-oneletter.out_GB + + Sidechain potential file : + /users/adam/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k + 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 - serial job. +******************************************************************************** + ### LAST MODIFIED 11/03/09 1:19PM by czarek + ++++ Compile info ++++ + Version MINI energy and minimization only + +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 +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. + +******************************************************************************** + Options in energy minimization: +******************************************************************************** +MaxMin: 2000 MaxFun: 5000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04 + +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: 0.000000000000000E+000 + Shifting contacts: 2 2 +Random-generated 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 94.624 -178.093 +LEU 3 3.800 92.239 0.000 1.939 102.878 -79.236 +TYR 4 3.800 92.239 -180.000 2.484 163.195 -7.440 +ILE 5 3.800 90.357 45.849 1.776 144.011 -104.516 +GLN 6 3.800 89.090 55.194 2.240 170.986 -139.318 +TRP 7 3.800 88.657 49.396 2.605 123.650 -21.913 +LEU 8 3.800 93.032 48.298 1.939 151.723 -105.899 +LYS 9 3.800 94.826 46.843 2.541 106.974 -55.960 +ASP 10 3.800 87.966 59.623 1.709 153.447 -128.646 +GLY 11 3.800 89.908 56.679 0.000 0.000 0.000 +GLY 12 3.800 100.181 -87.304 0.000 0.000 0.000 +PRO 13 3.800 109.073 -127.499 1.345 101.771 -115.580 +SER 14 3.800 89.537 4.261 1.150 144.515 -129.218 +SER 15 3.800 91.815 66.108 1.150 161.047 -100.177 +GLY 16 3.800 101.784 70.140 0.000 0.000 0.000 +ARG 17 3.800 92.201 -108.949 3.020 139.846 -132.716 +PRO 18 3.800 133.225 103.824 1.345 115.610 -118.024 +PRO 19 3.800 121.502 -122.527 1.345 118.575 -122.417 +PRO 20 3.800 117.950 -90.285 1.345 118.959 -126.207 +SER 21 3.800 114.201 -108.328 1.150 128.925 -37.341 +D 22 3.800 114.201 180.000 0.000 0.000 0.000 +Energy evaluation or minimization calculation. + +Conformations will be energy-minimized. +******************************************************************************** + + Time for energy evaluation 0.000000000000000E+000 + +Virtual-chain energies: + +EVDW= -2.897067E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 5.054652E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -1.018887E+02 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -2.665276E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 3.636156E-27 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) +EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -7.263447E+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= -4.196810E+00 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 1.924843E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= 7.171768E-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= -3.021986E+01 (total) + +SUMSL return code: 4 energy -79.51931 + + +Virtual-chain energies: + +EVDW= -5.120726E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 4.630730E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -9.334462E+01 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -2.041364E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 3.636156E-27 WEIGHT= 1.000000D+00 (stretching) +EBE= -3.685480E+01 WEIGHT= 1.138730D+00 (bending) +ESC= 4.338842E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 1.030614E+01 WEIGHT= 1.985990D+00 (torsional) +ETORSD= 3.510843E-01 WEIGHT= 1.570690D+00 (double torsional) +EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -6.845424E+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= -5.185692E+00 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 1.856072E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= -3.252103E+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= -7.951931E+01 (total) + +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 1.684 145.636 -16.341 +LEU 3 3.800 115.891 0.000 1.939 137.106 -20.479 +TYR 4 3.800 91.470 164.571 2.484 172.221 20.304 +ILE 5 3.800 91.922 85.116 1.776 143.240 -90.802 +GLN 6 3.800 90.239 44.027 2.240 114.569 -126.866 +TRP 7 3.800 89.768 44.854 2.605 125.459 -26.243 +LEU 8 3.800 89.846 45.610 1.939 153.751 -173.458 +LYS 9 3.800 90.114 64.235 2.541 83.102 -75.669 +ASP 10 3.800 91.773 38.260 1.709 135.700 -110.240 +GLY 11 3.800 92.683 65.542 0.000 180.000 180.000 +GLY 12 3.800 109.008 -65.773 0.000 180.000 180.000 +PRO 13 3.800 149.210 -162.848 1.345 128.883 -155.795 +SER 14 3.800 91.775 -38.027 1.150 133.697 -101.096 +SER 15 3.800 91.305 50.569 1.150 117.134 -81.693 +GLY 16 3.800 123.414 71.938 0.000 180.000 180.000 +ARG 17 3.800 97.656 -79.129 3.020 126.102 -91.006 +PRO 18 3.800 134.525 87.337 1.345 121.053 -126.854 +PRO 19 3.800 122.674 -109.034 1.345 109.296 -110.132 +PRO 20 3.800 117.844 -106.682 1.345 118.782 -122.215 +SER 21 3.800 118.382 -134.825 1.150 146.519 -119.631 +D 22 3.800 120.888 -118.739 0.000 180.000 180.000 +SUMSL return code: 4 +# of energy evaluations: 520 +# of energy evaluations/sec: 3460.000 + + +***** Computation time: 0 hours 0 minutes 0 seconds ***** diff --git a/examples/unres/MINIM/1L2Y_min-rand-oneletter_GB.int b/examples/unres/MINIM/1L2Y_min-rand-oneletter_GB.int new file mode 100644 index 0000000..10f0a98 --- /dev/null +++ b/examples/unres/MINIM/1L2Y_min-rand-oneletter_GB.int @@ -0,0 +1,13 @@ + 0 -79.519 0 + 115.8911 91.4702 91.9216 90.2391 89.7679 89.8464 90.1142 91.7734 + 92.6833 109.0083 149.2097 91.7745 91.3053 123.4139 97.6563 134.5249 + 122.6742 117.8436 118.3818 120.8878 + 164.5713 85.1164 44.0269 44.8535 45.6103 64.2350 38.2602 65.5418 + -65.7735 -162.8475 -38.0270 50.5695 71.9377 -79.1290 87.3365 -109.0342 + -106.6823 -134.8252 -118.7394 + 145.6358 137.1058 172.2206 143.2398 114.5692 125.4589 153.7514 83.1023 + 135.7003 180.0000 180.0000 128.8825 133.6968 117.1340 180.0000 126.1019 + 121.0529 109.2964 118.7820 146.5188 + -16.3415 -20.4794 20.3039 -90.8022 -126.8661 -26.2429 -173.4575 -75.6694 + -110.2397 180.0000 180.0000 -155.7947 -101.0964 -81.6930 180.0000 -91.0063 + -126.8539 -110.1315 -122.2149 -119.6312 diff --git a/examples/unres/MINIM/1L2Y_min-rand.inp b/examples/unres/MINIM/1L2Y_min-rand.inp new file mode 100644 index 0000000..bc4c9d7 --- /dev/null +++ b/examples/unres/MINIM/1L2Y_min-rand.inp @@ -0,0 +1,14 @@ +1L2Y +SEED=-3059743 REFSTR PDBREF RAND_CONF MINIMIZE + +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 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/MINIM/1L2Y_min-rand.out_GB b/examples/unres/MINIM/1L2Y_min-rand.out_GB new file mode 100644 index 0000000..03c11b4 --- /dev/null +++ b/examples/unres/MINIM/1L2Y_min-rand.out_GB @@ -0,0 +1,296 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_min-rand.inp + Output file : 1L2Y_min-rand.out_GB + + Sidechain potential file : + /users/adam/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k + 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 - serial job. +******************************************************************************** + ### LAST MODIFIED 11/03/09 1:19PM by czarek + ++++ Compile info ++++ + Version MINI energy and minimization only + +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 +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. + +******************************************************************************** + Options in energy minimization: +******************************************************************************** +MaxMin: 2000 MaxFun: 5000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04 + +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: 0.000000000000000E+000 + Shifting contacts: 2 2 +Random-generated 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 94.624 -178.093 +LEU 3 3.800 92.239 0.000 1.939 102.878 -79.236 +TYR 4 3.800 92.239 -180.000 2.484 163.195 -7.440 +ILE 5 3.800 90.357 45.849 1.776 144.011 -104.516 +GLN 6 3.800 89.090 55.194 2.240 170.986 -139.318 +TRP 7 3.800 88.657 49.396 2.605 123.650 -21.913 +LEU 8 3.800 93.032 48.298 1.939 151.723 -105.899 +LYS 9 3.800 94.826 46.843 2.541 106.974 -55.960 +ASP 10 3.800 87.966 59.623 1.709 153.447 -128.646 +GLY 11 3.800 89.908 56.679 0.000 0.000 0.000 +GLY 12 3.800 100.181 -87.304 0.000 0.000 0.000 +PRO 13 3.800 109.073 -127.499 1.345 101.771 -115.580 +SER 14 3.800 89.537 4.261 1.150 144.515 -129.218 +SER 15 3.800 91.815 66.108 1.150 161.047 -100.177 +GLY 16 3.800 101.784 70.140 0.000 0.000 0.000 +ARG 17 3.800 92.201 -108.949 3.020 139.846 -132.716 +PRO 18 3.800 133.225 103.824 1.345 115.610 -118.024 +PRO 19 3.800 121.502 -122.527 1.345 118.575 -122.417 +PRO 20 3.800 117.950 -90.285 1.345 118.959 -126.207 +SER 21 3.800 114.201 -108.328 1.150 128.925 -37.341 +D 22 3.800 114.201 180.000 0.000 0.000 0.000 +Energy evaluation or minimization calculation. + +Conformations will be energy-minimized. +******************************************************************************** + + Time for energy evaluation 0.000000000000000E+000 + +Virtual-chain energies: + +EVDW= -2.897067E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 5.054652E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -1.018887E+02 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -2.665276E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 3.636156E-27 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) +EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -7.263447E+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= -4.196810E+00 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 1.924843E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= 7.171768E-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= -3.021986E+01 (total) + +SUMSL return code: 4 energy -79.51931 + + +Virtual-chain energies: + +EVDW= -5.120726E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 4.630730E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -9.334462E+01 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -2.041364E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 3.636156E-27 WEIGHT= 1.000000D+00 (stretching) +EBE= -3.685480E+01 WEIGHT= 1.138730D+00 (bending) +ESC= 4.338842E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 1.030614E+01 WEIGHT= 1.985990D+00 (torsional) +ETORSD= 3.510843E-01 WEIGHT= 1.570690D+00 (double torsional) +EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -6.845424E+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= -5.185692E+00 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 1.856072E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= -3.252103E+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= -7.951931E+01 (total) + +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 1.684 145.636 -16.341 +LEU 3 3.800 115.891 0.000 1.939 137.106 -20.479 +TYR 4 3.800 91.470 164.571 2.484 172.221 20.304 +ILE 5 3.800 91.922 85.116 1.776 143.240 -90.802 +GLN 6 3.800 90.239 44.027 2.240 114.569 -126.866 +TRP 7 3.800 89.768 44.854 2.605 125.459 -26.243 +LEU 8 3.800 89.846 45.610 1.939 153.751 -173.458 +LYS 9 3.800 90.114 64.235 2.541 83.102 -75.669 +ASP 10 3.800 91.773 38.260 1.709 135.700 -110.240 +GLY 11 3.800 92.683 65.542 0.000 180.000 180.000 +GLY 12 3.800 109.008 -65.773 0.000 180.000 180.000 +PRO 13 3.800 149.210 -162.848 1.345 128.883 -155.795 +SER 14 3.800 91.775 -38.027 1.150 133.697 -101.096 +SER 15 3.800 91.305 50.569 1.150 117.134 -81.693 +GLY 16 3.800 123.414 71.938 0.000 180.000 180.000 +ARG 17 3.800 97.656 -79.129 3.020 126.102 -91.006 +PRO 18 3.800 134.525 87.337 1.345 121.053 -126.854 +PRO 19 3.800 122.674 -109.034 1.345 109.296 -110.132 +PRO 20 3.800 117.844 -106.682 1.345 118.782 -122.215 +SER 21 3.800 118.382 -134.825 1.150 146.519 -119.631 +D 22 3.800 120.888 -118.739 0.000 180.000 180.000 +SUMSL return code: 4 +# of energy evaluations: 520 +# of energy evaluations/sec: 3460.000 + + +***** Computation time: 0 hours 0 minutes 0 seconds ***** diff --git a/examples/unres/MINIM/1L2Y_min-rand_GB.int b/examples/unres/MINIM/1L2Y_min-rand_GB.int new file mode 100644 index 0000000..10f0a98 --- /dev/null +++ b/examples/unres/MINIM/1L2Y_min-rand_GB.int @@ -0,0 +1,13 @@ + 0 -79.519 0 + 115.8911 91.4702 91.9216 90.2391 89.7679 89.8464 90.1142 91.7734 + 92.6833 109.0083 149.2097 91.7745 91.3053 123.4139 97.6563 134.5249 + 122.6742 117.8436 118.3818 120.8878 + 164.5713 85.1164 44.0269 44.8535 45.6103 64.2350 38.2602 65.5418 + -65.7735 -162.8475 -38.0270 50.5695 71.9377 -79.1290 87.3365 -109.0342 + -106.6823 -134.8252 -118.7394 + 145.6358 137.1058 172.2206 143.2398 114.5692 125.4589 153.7514 83.1023 + 135.7003 180.0000 180.0000 128.8825 133.6968 117.1340 180.0000 126.1019 + 121.0529 109.2964 118.7820 146.5188 + -16.3415 -20.4794 20.3039 -90.8022 -126.8661 -26.2429 -173.4575 -75.6694 + -110.2397 180.0000 180.0000 -155.7947 -101.0964 -81.6930 180.0000 -91.0063 + -126.8539 -110.1315 -122.2149 -119.6312 diff --git a/examples/unres/MINIM/1L2Y_min.inp b/examples/unres/MINIM/1L2Y_min.inp new file mode 100644 index 0000000..6fabbe2 --- /dev/null +++ b/examples/unres/MINIM/1L2Y_min.inp @@ -0,0 +1,26 @@ +1L2Y +SEED=-3059743 REFSTR PDBREF ENERGY MINIMIZE + +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 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 + 104.9286 87.6954 81.9040 82.4664 84.4658 83.9446 85.3958 91.4490 + 94.6016 101.8618 119.3634 94.3628 96.2641 138.1186 96.2995 129.7022 + 109.4446 106.3486 106.0416 108.7182 + -100.4302 72.4264 66.0265 51.4337 53.5083 60.5686 44.1766 67.6037 + -72.8136 -61.9155 -75.8939 67.3579 129.7011 -95.5708 63.9717 -74.5043 + -122.3059 -134.6048 92.1133 + 102.3561 120.0919 152.3636 134.9756 122.3426 152.1780 159.0518 100.5580 + 139.9612 0.0000 0.0000 117.4525 137.0250 146.2899 0.0000 93.9014 + 101.0251 113.0432 93.7775 153.8351 + -82.3166 -56.6854 85.0901 -88.6662 -140.9453 38.0240 179.4707 -73.0903 + -144.7967 0.0000 0.0000 -133.1635 -106.6593 -130.3055 0.0000 -102.7467 + -111.6412 -122.0445 -102.3738 -143.3033 diff --git a/examples/unres/MINIM/1L2Y_min.out_GB b/examples/unres/MINIM/1L2Y_min.out_GB new file mode 100644 index 0000000..0d93488 --- /dev/null +++ b/examples/unres/MINIM/1L2Y_min.out_GB @@ -0,0 +1,296 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_min.inp + Output file : 1L2Y_min.out_GB + + Sidechain potential file : + /users/adam/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k + 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 - serial job. +******************************************************************************** + ### LAST MODIFIED 11/03/09 1:19PM by czarek + ++++ Compile info ++++ + Version MINI energy and minimization only + +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 +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. + +******************************************************************************** + Options in energy minimization: +******************************************************************************** +MaxMin: 2000 MaxFun: 5000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04 + +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: 0.000000000000000E+000 + Shifting contacts: 2 2 +Initial geometry will be read in. + +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 1.684 102.356 -82.317 +LEU 3 3.800 104.929 0.000 1.939 120.092 -56.685 +TYR 4 3.800 87.695 -100.430 2.484 152.364 85.090 +ILE 5 3.800 81.904 72.426 1.776 134.976 -88.666 +GLN 6 3.800 82.466 66.026 2.240 122.343 -140.945 +TRP 7 3.800 84.466 51.434 2.605 152.178 38.024 +LEU 8 3.800 83.945 53.508 1.939 159.052 179.471 +LYS 9 3.800 85.396 60.569 2.541 100.558 -73.090 +ASP 10 3.800 91.449 44.177 1.709 139.961 -144.797 +GLY 11 3.800 94.602 67.604 0.000 0.000 0.000 +GLY 12 3.800 101.862 -72.814 0.000 0.000 0.000 +PRO 13 3.800 119.363 -61.916 1.345 117.453 -133.163 +SER 14 3.800 94.363 -75.894 1.150 137.025 -106.659 +SER 15 3.800 96.264 67.358 1.150 146.290 -130.305 +GLY 16 3.800 138.119 129.701 0.000 0.000 0.000 +ARG 17 3.800 96.299 -95.571 3.020 93.901 -102.747 +PRO 18 3.800 129.702 63.972 1.345 101.025 -111.641 +PRO 19 3.800 109.445 -74.504 1.345 113.043 -122.044 +PRO 20 3.800 106.349 -122.306 1.345 93.778 -102.374 +SER 21 3.800 106.042 -134.605 1.150 153.835 -143.303 +D 22 3.800 108.718 92.113 0.000 0.000 0.000 +Energy evaluation or minimization calculation. + +Conformations will be energy-minimized. +******************************************************************************** + + Time for energy evaluation 0.000000000000000E+000 + +Virtual-chain energies: + +EVDW= -4.954316E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 5.228224E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -1.132072E+02 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= 2.375178E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 6.779273E-27 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.651995E+01 WEIGHT= 1.138730D+00 (bending) +ESC= 7.185904E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 8.243370E+00 WEIGHT= 1.985990D+00 (torsional) +ETORSD= 2.390466E+00 WEIGHT= 1.570690D+00 (double torsional) +EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -8.338619E+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= -5.753258E+00 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 1.901845E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= -7.304754E+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= -5.845169E+01 (total) + +SUMSL return code: 4 energy -84.02562 + + +Virtual-chain energies: + +EVDW= -5.376280E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 4.680541E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -9.586281E+01 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -2.446799E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 6.779273E-27 WEIGHT= 1.000000D+00 (stretching) +EBE= -3.660122E+01 WEIGHT= 1.138730D+00 (bending) +ESC= 5.708987E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 9.658113E+00 WEIGHT= 1.985990D+00 (torsional) +ETORSD= 4.788257E-01 WEIGHT= 1.570690D+00 (double torsional) +EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -7.085251E+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= -7.244433E+00 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 1.876661E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= -3.250661E+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= -8.402562E+01 (total) + +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 1.684 111.044 -86.039 +LEU 3 3.800 118.474 0.000 1.939 140.019 -46.973 +TYR 4 3.800 91.782 -102.415 2.484 119.733 113.918 +ILE 5 3.800 90.340 63.892 1.776 146.252 -93.860 +GLN 6 3.800 89.339 53.667 2.240 117.248 -118.234 +TRP 7 3.800 90.269 44.580 2.605 139.805 49.600 +LEU 8 3.800 90.553 45.705 1.939 138.282 -148.090 +LYS 9 3.800 90.261 51.314 2.541 132.649 -135.600 +ASP 10 3.800 91.852 45.494 1.709 141.171 -121.103 +GLY 11 3.800 91.252 65.830 0.000 180.000 180.000 +GLY 12 3.800 112.646 -69.720 0.000 180.000 180.000 +PRO 13 3.800 114.286 -63.518 1.345 128.995 -152.501 +SER 14 3.800 93.311 -78.177 1.150 136.731 -154.180 +SER 15 3.800 94.012 56.800 1.150 122.759 -145.374 +GLY 16 3.800 113.722 138.636 0.000 180.000 180.000 +ARG 17 3.800 94.193 -83.580 3.020 87.728 -103.583 +PRO 18 3.800 122.660 61.130 1.345 116.112 -122.422 +PRO 19 3.800 117.679 -80.012 1.345 141.586 -157.592 +PRO 20 3.800 115.759 -107.627 1.345 95.801 -96.819 +SER 21 3.800 93.934 -138.367 1.150 143.620 -130.805 +D 22 3.800 117.753 46.246 0.000 180.000 180.000 +SUMSL return code: 4 +# of energy evaluations: 338 +# of energy evaluations/sec: 3063.636 + + +***** Computation time: 0 hours 0 minutes 0 seconds ***** diff --git a/examples/unres/MINIM/1L2Y_min_GB.int b/examples/unres/MINIM/1L2Y_min_GB.int new file mode 100644 index 0000000..d34d730 --- /dev/null +++ b/examples/unres/MINIM/1L2Y_min_GB.int @@ -0,0 +1,13 @@ + 0 -84.026 0 + 118.4740 91.7823 90.3404 89.3388 90.2688 90.5528 90.2608 91.8517 + 91.2516 112.6457 114.2855 93.3110 94.0115 113.7225 94.1935 122.6596 + 117.6789 115.7586 93.9337 117.7525 + -102.4154 63.8918 53.6672 44.5801 45.7047 51.3142 45.4942 65.8300 + -69.7204 -63.5184 -78.1774 56.7999 138.6359 -83.5800 61.1299 -80.0117 + -107.6271 -138.3675 46.2456 + 111.0437 140.0186 119.7331 146.2523 117.2478 139.8052 138.2821 132.6488 + 141.1706 180.0000 180.0000 128.9951 136.7308 122.7588 180.0000 87.7280 + 116.1119 141.5865 95.8012 143.6198 + -86.0387 -46.9729 113.9184 -93.8597 -118.2335 49.5995 -148.0897 -135.5996 + -121.1027 180.0000 180.0000 -152.5007 -154.1805 -145.3740 180.0000 -103.5827 + -122.4221 -157.5917 -96.8194 -130.8054 diff --git a/examples/unres/MINIM/unres_single.sh b/examples/unres/MINIM/unres_single.sh new file mode 100755 index 0000000..b271de8 --- /dev/null +++ b/examples/unres/MINIM/unres_single.sh @@ -0,0 +1,24 @@ +#!/bin/sh +export POT=$1 +export PREFIX=$2 +#----------------------------------------------------------------------------- +UNRES_ROOT=/users/adam/unres +#----------------------------------------------------------------------------- +UNRES_BIN=${UNRES_ROOT}/bin/unres/MINIM/unres_Tc_procor_new_em64_min_sumsl_old.exe +#UNRES_BIN=${UNRES_ROOT}/bin/unres/CSA/unres_csa_ifort_single-1.2.7p1.exe +#UNRES_BIN=${UNRES_ROOT}/bin/unres/MD/unres_ifort_single_GAB.exe +#----------------------------------------------------------------------------- +DD=${UNRES_ROOT}/PARAM +export BONDPAR=$DD/bond.parm +export THETPAR=$DD/thetaml.5parm +export ROTPAR=$DD/scgauss.parm +export TORPAR=$DD/torsion_631Gdp.parm +export TORDPAR=$DD/torsion_double_631Gdp.parm +export ELEPAR=$DD/electr_631Gdp.parm +export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k +export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 +export SCPPAR=$DD/scp.parm +export SCCORPAR=$DD/rotcorr_AM1.parm +export PATTERN=$DD/patterns.cart +#----------------------------------------------------------------------------- +$UNRES_BIN diff --git a/examples/unres/unres-3.1-examples-minim_bugfix.tar.gz b/examples/unres/unres-3.1-examples-minim_bugfix.tar.gz new file mode 100644 index 0000000000000000000000000000000000000000..32a39471e2678058a327a9edc4c465c6567aa74a GIT binary patch literal 178112 zcmZ_zcT|(l^9PQih}aROBSZx$0wTQ=Q4q0!AiYJ36zRPa5fmX5Q4#41A}Z2*OHc@? zlu(4wLk~3pLV9_Ad4ImYd(ORo+;fsSJF_$M?9T4aYxXP%c8tS9ZQ6{3bKA)&O%iQY z)pJJDDD44zlh*2TB|IaMt6SqpUm0smoY<2Pe zTz3Ed%mw-oe|+&@KJhJVlqlNgT^(-;J*TT@u)9yn$=_^bHWWtNwYRS;w@krE`ZKJ* zNuy1OUf6^eR231Ngz&oU@iV!D`E9N^$S3O~XFCb{wa zJ0TGvp7gb_jZfYshO?EG_@yg%8UlLe{(3xNw&9JGha(+krmjh3h}z6LtvXutWeK?L z>dH(^Xhg^qpRzg&Ymd>f`h0)sq6y{2t0P&UCBL|G`_32dZX<)-A)Fo4mwRO_3^h|Z zAatYS@G}Mn;b9JmPlb%{PT3?*UbmcXu3pr%Dv2zQjflvRxg%y0M4rG+dyhZelF3wl z6?KRY9f04NZ3)u5`s!@|7a5{(j!4gzI!{qhc62ZQ6L>eD~!>kPg?u9n0bYz@J3u?^xN*>BSxu*taPbbCpJVC&4XUmE&V?Ewrlu& 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+libxdrf.o: libxdrf.m4 $(M4FILE) + $(M4) $(M4FILE) libxdrf.m4 > libxdrf.c + $(CC) $(CFLAGS) -c libxdrf.c +# rm -f libxdrf.c + diff --git a/source/cluster/wham/src-M/xdrf/Makefile_linux b/source/cluster/wham/src-M/xdrf/Makefile_linux new file mode 100644 index 0000000..f03276e --- /dev/null +++ b/source/cluster/wham/src-M/xdrf/Makefile_linux @@ -0,0 +1,27 @@ +# This make file is part of the xdrf package. +# +# (C) 1995 Frans van Hoesel, hoesel@chem.rug.nl +# +# 2006 modified by Cezary Czaplewski + +# Set C compiler and flags for ARCH +CC = cc +CFLAGS = -O + +M4 = m4 +M4FILE = underscore.m4 + +libxdrf.a: libxdrf.o ftocstr.o + ar cr libxdrf.a $? + +clean: + rm -f libxdrf.o ftocstr.o libxdrf.a + +ftocstr.o: ftocstr.c + $(CC) $(CFLAGS) -c ftocstr.c + +libxdrf.o: libxdrf.m4 $(M4FILE) + $(M4) $(M4FILE) libxdrf.m4 > libxdrf.c + $(CC) $(CFLAGS) -c libxdrf.c + rm -f libxdrf.c + diff --git a/source/cluster/wham/src-M/xdrf/RS6K.m4 b/source/cluster/wham/src-M/xdrf/RS6K.m4 new file mode 100644 index 0000000..0331d97 --- /dev/null +++ b/source/cluster/wham/src-M/xdrf/RS6K.m4 @@ -0,0 +1,20 @@ +divert(-1) +undefine(`len') +# +# do nothing special to FORTRAN function names +# +define(`FUNCTION',`$1') +# +# FORTRAN character strings are passed as follows: +# a pointer to the base of the string is passed in the normal +# argument list, and the length is passed by value as an extra +# argument, after all of the other arguments. +# +define(`ARGS',`($1`'undivert(1))') +define(`SAVE',`divert(1)$1`'divert(0)') +define(`STRING_ARG',`$1_ptr`'SAVE(`, $1_len')') +define(`STRING_ARG_DECL',`char * $1_ptr; int $1_len') +define(`STRING_LEN',`$1_len') +define(`STRING_PTR',`$1_ptr') +divert(0) + diff --git a/source/cluster/wham/src-M/xdrf/ftocstr.c b/source/cluster/wham/src-M/xdrf/ftocstr.c new file mode 100644 index 0000000..ed2113f --- /dev/null +++ b/source/cluster/wham/src-M/xdrf/ftocstr.c @@ -0,0 +1,35 @@ + + +int ftocstr(ds, dl, ss, sl) + char *ds, *ss; /* dst, src ptrs */ + int dl; /* dst max 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ziN8GGdn*H<_Z0g13ZIV@T;h0FI4UUA{_Jp^2NaVO=<_Ymf| zaQPlWhYOeYzfZYvdC%MB!sUJLJ1$(lw?JPokdykzd)PHDT;7vD>cZtc=`$`|-iPjW z;qpE-+dEjUyx%Nw;qo4{+J(#e$2Bfo-apb;f#gU$J@TIM*DhS%C%)ps<-K9A3zzqU zK5ArelE1tM47hN4-#5pF%X>ZXr*`N4A9khq1Hu4z=l>sezZP{*`c~2pe#hd?27GI2 zC9=m@_!BFuV$bRk>nj4$6NNqagEE8d+A&JQUmZP5Su2jOn~tx_3ypZMhiDT~-D9yn zean~*`j;j87YQ&p7W*{Bx~|7xZh4TG_luL=?Wdws@#)cquIQAGQQ#N-7XAc;XW(e; zNa}(eqXHbO*ctnb=jsNXl`v;|QXfM2fABqWDxF;OxZfqGHJI$@5h8>mtb~W0m)d#o z9Pf?}d2RH+>P1f|MoSc`4{?RURi&Rw5&D_%r6-!4jPmnE$}gI9KTc*I&bjkn0U|%1 zKR167@{)XMZv?rM@@f6AI-(^f{pm`WCy1YMl0XHAp{4nhNV8mY`67R%3#YQGE`*5N zCX_Dk*krlrh@9$3=FcZ0xN&&gwj-S0Q6X3Dc>TZbVhyJ|5w8+T9TPceFG8~2@=34Z z +#include +#include +/* #include +#include */ +#include "xdr.h" +#include +#include +#include "xdrf.h" + +int ftocstr(char *, int, char *, int); +int ctofstr(char *, int, char *); + +#define MAXID 20 +static FILE *xdrfiles[MAXID]; +static XDR *xdridptr[MAXID]; +static char xdrmodes[MAXID]; +static unsigned int cnt; + +typedef void (* FUNCTION(xdrfproc)) (int *, void *, int *); + +void +FUNCTION(xdrfbool) ARGS(`xdrid, pb, ret') +int *xdrid, *ret; +int *pb; +{ + *ret = xdr_bool(xdridptr[*xdrid], (bool_t *) pb); + cnt += sizeof(int); +} + +void +FUNCTION(xdrfchar) ARGS(`xdrid, cp, ret') +int *xdrid, *ret; +char *cp; +{ + *ret = xdr_char(xdridptr[*xdrid], cp); + cnt += sizeof(char); +} + +void +FUNCTION(xdrfdouble) ARGS(`xdrid, dp, ret') +int *xdrid, *ret; +double *dp; +{ + *ret = xdr_double(xdridptr[*xdrid], dp); + cnt += sizeof(double); +} + +void +FUNCTION(xdrffloat) ARGS(`xdrid, fp, ret') +int *xdrid, *ret; +float *fp; +{ + *ret = xdr_float(xdridptr[*xdrid], fp); + cnt += sizeof(float); +} + +void +FUNCTION(xdrfint) ARGS(`xdrid, ip, ret') +int *xdrid, *ret; +int *ip; +{ + *ret = xdr_int(xdridptr[*xdrid], ip); + cnt += sizeof(int); +} + +void +FUNCTION(xdrflong) ARGS(`xdrid, lp, ret') +int *xdrid, *ret; +long *lp; +{ + *ret = xdr_long(xdridptr[*xdrid], lp); + cnt += sizeof(long); +} + +void +FUNCTION(xdrfshort) ARGS(`xdrid, sp, ret') +int *xdrid, *ret; +short *sp; +{ + *ret = xdr_short(xdridptr[*xdrid], sp); + cnt += sizeof(sp); +} + +void +FUNCTION(xdrfuchar) ARGS(`xdrid, ucp, ret') +int *xdrid, *ret; +char *ucp; +{ + *ret = xdr_u_char(xdridptr[*xdrid], ucp); + cnt += sizeof(char); +} + +void +FUNCTION(xdrfulong) ARGS(`xdrid, ulp, ret') +int *xdrid, *ret; +unsigned long *ulp; +{ + *ret = xdr_u_long(xdridptr[*xdrid], ulp); + cnt += sizeof(unsigned long); +} + +void +FUNCTION(xdrfushort) ARGS(`xdrid, usp, ret') +int *xdrid, *ret; +unsigned short *usp; +{ + *ret = xdr_u_short(xdridptr[*xdrid], usp); + cnt += sizeof(unsigned short); +} + +void +FUNCTION(xdrf3dfcoord) ARGS(`xdrid, fp, size, precision, ret') +int *xdrid, *ret; +float *fp; +int *size; +float *precision; +{ + *ret = xdr3dfcoord(xdridptr[*xdrid], fp, size, precision); +} + +void +FUNCTION(xdrfstring) ARGS(`xdrid, STRING_ARG(sp), maxsize, ret') +int *xdrid, *ret; +STRING_ARG_DECL(sp); +int *maxsize; +{ + char *tsp; + + tsp = (char*) malloc(((STRING_LEN(sp)) + 1) * sizeof(char)); + if (tsp == NULL) { + *ret = -1; + return; + } + if (ftocstr(tsp, *maxsize+1, STRING_PTR(sp), STRING_LEN(sp))) { + *ret = -1; + free(tsp); + return; + } + *ret = xdr_string(xdridptr[*xdrid], (char **) &tsp, (u_int) *maxsize); + ctofstr( STRING_PTR(sp), STRING_LEN(sp), tsp); + cnt += *maxsize; + free(tsp); +} + +void +FUNCTION(xdrfwrapstring) ARGS(`xdrid, STRING_ARG(sp), ret') +int *xdrid, *ret; +STRING_ARG_DECL(sp); +{ + char *tsp; + int maxsize; + maxsize = (STRING_LEN(sp)) + 1; + tsp = (char*) malloc(maxsize * sizeof(char)); + if (tsp == NULL) { + *ret = -1; + return; + } + if (ftocstr(tsp, maxsize, STRING_PTR(sp), STRING_LEN(sp))) { + *ret = -1; + free(tsp); + return; + } + *ret = xdr_string(xdridptr[*xdrid], (char **) &tsp, (u_int)maxsize); + ctofstr( STRING_PTR(sp), STRING_LEN(sp), tsp); + cnt += maxsize; + free(tsp); +} + +void +FUNCTION(xdrfopaque) ARGS(`xdrid, cp, ccnt, ret') +int *xdrid, *ret; +caddr_t *cp; +int *ccnt; +{ + *ret = xdr_opaque(xdridptr[*xdrid], (caddr_t)*cp, (u_int)*ccnt); + cnt += *ccnt; +} + +void +FUNCTION(xdrfsetpos) ARGS(`xdrid, pos, ret') +int *xdrid, *ret; +int *pos; +{ + *ret = xdr_setpos(xdridptr[*xdrid], (u_int) *pos); +} + +void +FUNCTION(xdrf) ARGS(`xdrid, pos') +int *xdrid, *pos; +{ + *pos = xdr_getpos(xdridptr[*xdrid]); +} + +void +FUNCTION(xdrfvector) ARGS(`xdrid, cp, size, elproc, ret') +int *xdrid, *ret; +char *cp; +int *size; +FUNCTION(xdrfproc) elproc; +{ + int lcnt; + cnt = 0; + for (lcnt = 0; lcnt < *size; lcnt++) { + elproc(xdrid, (cp+cnt) , ret); + } +} + + +void +FUNCTION(xdrfclose) ARGS(`xdrid, ret') +int *xdrid; +int *ret; +{ + *ret = xdrclose(xdridptr[*xdrid]); + cnt = 0; +} + +void +FUNCTION(xdrfopen) ARGS(`xdrid, STRING_ARG(fp), STRING_ARG(mode), ret') +int *xdrid; +STRING_ARG_DECL(fp); +STRING_ARG_DECL(mode); +int *ret; +{ + char fname[512]; + char fmode[3]; + + if (ftocstr(fname, sizeof(fname), STRING_PTR(fp), STRING_LEN(fp))) { + *ret = 0; + } + if (ftocstr(fmode, sizeof(fmode), STRING_PTR(mode), + STRING_LEN(mode))) { + *ret = 0; + } + + *xdrid = xdropen(NULL, fname, fmode); + if (*xdrid == 0) + *ret = 0; + else + *ret = 1; +} + +/*___________________________________________________________________________ + | + | what follows are the C routines for opening, closing xdr streams + | and the routine to read/write compressed coordinates together + | with some routines to assist in this task (those are marked + | static and cannot be called from user programs) +*/ +#define MAXABS INT_MAX-2 + +#ifndef MIN +#define MIN(x,y) ((x) < (y) ? (x):(y)) +#endif +#ifndef MAX +#define MAX(x,y) ((x) > (y) ? (x):(y)) +#endif +#ifndef SQR +#define SQR(x) ((x)*(x)) +#endif +static int magicints[] = { + 0, 0, 0, 0, 0, 0, 0, 0, 0, + 8, 10, 12, 16, 20, 25, 32, 40, 50, 64, + 80, 101, 128, 161, 203, 256, 322, 406, 512, 645, + 812, 1024, 1290, 1625, 2048, 2580, 3250, 4096, 5060, 6501, + 8192, 10321, 13003, 16384, 20642, 26007, 32768, 41285, 52015, 65536, + 82570, 104031, 131072, 165140, 208063, 262144, 330280, 416127, 524287, 660561, + 832255, 1048576, 1321122, 1664510, 2097152, 2642245, 3329021, 4194304, 5284491, 6658042, + 8388607, 10568983, 13316085, 16777216 }; + +#define FIRSTIDX 9 +/* note that magicints[FIRSTIDX-1] == 0 */ +#define LASTIDX (sizeof(magicints) / sizeof(*magicints)) + + +/*__________________________________________________________________________ + | + | xdropen - open xdr file + | + | This versions differs from xdrstdio_create, because I need to know + | the state of the file (read or write) so I can use xdr3dfcoord + | in eigther read or write mode, and the file descriptor + | so I can close the file (something xdr_destroy doesn't do). + | +*/ + +int xdropen(XDR *xdrs, const char *filename, const char *type) { + static int init_done = 0; + enum xdr_op lmode; + const char *type1; + int xdrid; + + if (init_done == 0) { + for (xdrid = 1; xdrid < MAXID; xdrid++) { + xdridptr[xdrid] = NULL; + } + init_done = 1; + } + xdrid = 1; + while (xdrid < MAXID && xdridptr[xdrid] != NULL) { + xdrid++; + } + if (xdrid == MAXID) { + return 0; + } + if (*type == 'w' || *type == 'W') { + type = "w+"; + type1 = "w+"; + lmode = XDR_ENCODE; + } else if (*type == 'a' || *type == 'A') { + type = "w+"; + type1 = "a+"; + lmode = XDR_ENCODE; + } else { + type = "r"; + type1 = "r"; + lmode = XDR_DECODE; + } + xdrfiles[xdrid] = fopen(filename, type1); + if (xdrfiles[xdrid] == NULL) { + xdrs = NULL; + return 0; + } + xdrmodes[xdrid] = *type; + /* next test isn't usefull in the case of C language + * but is used for the Fortran interface + * (C users are expected to pass the address of an already allocated + * XDR staructure) + */ + if (xdrs == NULL) { + xdridptr[xdrid] = (XDR *) malloc(sizeof(XDR)); + xdrstdio_create(xdridptr[xdrid], xdrfiles[xdrid], lmode); + } else { + xdridptr[xdrid] = xdrs; + xdrstdio_create(xdrs, xdrfiles[xdrid], lmode); + } + return xdrid; +} + +/*_________________________________________________________________________ + | + | xdrclose - close a xdr file + | + | This will flush the xdr buffers, and destroy the xdr stream. + | It also closes the associated file descriptor (this is *not* + | done by xdr_destroy). + | +*/ + +int xdrclose(XDR *xdrs) { + int xdrid; + + if (xdrs == NULL) { + fprintf(stderr, "xdrclose: passed a NULL pointer\n"); + exit(1); + } + for (xdrid = 1; xdrid < MAXID; xdrid++) { + if (xdridptr[xdrid] == xdrs) { + + xdr_destroy(xdrs); + fclose(xdrfiles[xdrid]); + xdridptr[xdrid] = NULL; + return 1; + } + } + fprintf(stderr, "xdrclose: no such open xdr file\n"); + exit(1); + +} + +/*____________________________________________________________________________ + | + | sendbits - encode num into buf using the specified number of bits + | + | This routines appends the value of num to the bits already present in + | the array buf. You need to give it the number of bits to use and you + | better make sure that this number of bits is enough to hold the value + | Also num must be positive. + | +*/ + +static void sendbits(int buf[], int num_of_bits, int num) { + + unsigned int cnt, lastbyte; + int lastbits; + unsigned char * cbuf; + + cbuf = ((unsigned char *)buf) + 3 * sizeof(*buf); + cnt = (unsigned int) buf[0]; + lastbits = buf[1]; + lastbyte =(unsigned int) buf[2]; + while (num_of_bits >= 8) { + lastbyte = (lastbyte << 8) | ((num >> (num_of_bits -8)) /* & 0xff*/); + cbuf[cnt++] = lastbyte >> lastbits; + num_of_bits -= 8; + } + if (num_of_bits > 0) { + lastbyte = (lastbyte << num_of_bits) | num; + lastbits += num_of_bits; + if (lastbits >= 8) { + lastbits -= 8; + cbuf[cnt++] = lastbyte >> lastbits; + } + } + buf[0] = cnt; + buf[1] = lastbits; + buf[2] = lastbyte; + if (lastbits>0) { + cbuf[cnt] = lastbyte << (8 - lastbits); + } +} + +/*_________________________________________________________________________ + | + | sizeofint - calculate bitsize of an integer + | + | return the number of bits needed to store an integer with given max size + | +*/ + +static int sizeofint(const int size) { + unsigned int num = 1; + int num_of_bits = 0; + + while (size >= num && num_of_bits < 32) { + num_of_bits++; + num <<= 1; + } + return num_of_bits; +} + +/*___________________________________________________________________________ + | + | sizeofints - calculate 'bitsize' of compressed ints + | + | given the number of small unsigned integers and the maximum value + | return the number of bits needed to read or write them with the + | routines receiveints and sendints. You need this parameter when + | calling these routines. Note that for many calls I can use + | the variable 'smallidx' which is exactly the number of bits, and + | So I don't need to call 'sizeofints for those calls. +*/ + +static int sizeofints( const int num_of_ints, unsigned int sizes[]) { + int i, num; + unsigned int num_of_bytes, num_of_bits, bytes[32], bytecnt, tmp; + num_of_bytes = 1; + bytes[0] = 1; + num_of_bits = 0; + for (i=0; i < num_of_ints; i++) { + tmp = 0; + for (bytecnt = 0; bytecnt < num_of_bytes; bytecnt++) { + tmp = bytes[bytecnt] * sizes[i] + tmp; + bytes[bytecnt] = tmp & 0xff; + tmp >>= 8; + } + while (tmp != 0) { + bytes[bytecnt++] = tmp & 0xff; + tmp >>= 8; + } + num_of_bytes = bytecnt; + } + num = 1; + num_of_bytes--; + while (bytes[num_of_bytes] >= num) { + num_of_bits++; + num *= 2; + } + return num_of_bits + num_of_bytes * 8; + +} + +/*____________________________________________________________________________ + | + | sendints - send a small set of small integers in compressed format + | + | this routine is used internally by xdr3dfcoord, to send a set of + | small integers to the buffer. + | Multiplication with fixed (specified maximum ) sizes is used to get + | to one big, multibyte integer. Allthough the routine could be + | modified to handle sizes bigger than 16777216, or more than just + | a few integers, this is not done, because the gain in compression + | isn't worth the effort. Note that overflowing the multiplication + | or the byte buffer (32 bytes) is unchecked and causes bad results. + | + */ + +static void sendints(int buf[], const int num_of_ints, const int num_of_bits, + unsigned int sizes[], unsigned int nums[]) { + + int i; + unsigned int bytes[32], num_of_bytes, bytecnt, tmp; + + tmp = nums[0]; + num_of_bytes = 0; + do { + bytes[num_of_bytes++] = tmp & 0xff; + tmp >>= 8; + } while (tmp != 0); + + for (i = 1; i < num_of_ints; i++) { + if (nums[i] >= sizes[i]) { + fprintf(stderr,"major breakdown in sendints num %d doesn't " + "match size %d\n", nums[i], sizes[i]); + exit(1); + } + /* use one step multiply */ + tmp = nums[i]; + for (bytecnt = 0; bytecnt < num_of_bytes; bytecnt++) { + tmp = bytes[bytecnt] * sizes[i] + tmp; + bytes[bytecnt] = tmp & 0xff; + tmp >>= 8; + } + while (tmp != 0) { + bytes[bytecnt++] = tmp & 0xff; + tmp >>= 8; + } + num_of_bytes = bytecnt; + } + if (num_of_bits >= num_of_bytes * 8) { + for (i = 0; i < num_of_bytes; i++) { + sendbits(buf, 8, bytes[i]); + } + sendbits(buf, num_of_bits - num_of_bytes * 8, 0); + } else { + for (i = 0; i < num_of_bytes-1; i++) { + sendbits(buf, 8, bytes[i]); + } + sendbits(buf, num_of_bits- (num_of_bytes -1) * 8, bytes[i]); + } +} + + +/*___________________________________________________________________________ + | + | receivebits - decode number from buf using specified number of bits + | + | extract the number of bits from the array buf and construct an integer + | from it. Return that value. + | +*/ + +static int receivebits(int buf[], int num_of_bits) { + + int cnt, num; + unsigned int lastbits, lastbyte; + unsigned char * cbuf; + int mask = (1 << num_of_bits) -1; + + cbuf = ((unsigned char *)buf) + 3 * sizeof(*buf); + cnt = buf[0]; + lastbits = (unsigned int) buf[1]; + lastbyte = (unsigned int) buf[2]; + + num = 0; + while (num_of_bits >= 8) { + lastbyte = ( lastbyte << 8 ) | cbuf[cnt++]; + num |= (lastbyte >> lastbits) << (num_of_bits - 8); + num_of_bits -=8; + } + if (num_of_bits > 0) { + if (lastbits < num_of_bits) { + lastbits += 8; + lastbyte = (lastbyte << 8) | cbuf[cnt++]; + } + lastbits -= num_of_bits; + num |= (lastbyte >> lastbits) & ((1 << num_of_bits) -1); + } + num &= mask; + buf[0] = cnt; + buf[1] = lastbits; + buf[2] = lastbyte; + return num; +} + +/*____________________________________________________________________________ + | + | receiveints - decode 'small' integers from the buf array + | + | this routine is the inverse from sendints() and decodes the small integers + | written to buf by calculating the remainder and doing divisions with + | the given sizes[]. You need to specify the total number of bits to be + | used from buf in num_of_bits. + | +*/ + +static void receiveints(int buf[], const int num_of_ints, int num_of_bits, + unsigned int sizes[], int nums[]) { + int bytes[32]; + int i, j, num_of_bytes, p, num; + + bytes[1] = bytes[2] = bytes[3] = 0; + num_of_bytes = 0; + while (num_of_bits > 8) { + bytes[num_of_bytes++] = receivebits(buf, 8); + num_of_bits -= 8; + } + if (num_of_bits > 0) { + bytes[num_of_bytes++] = receivebits(buf, num_of_bits); + } + for (i = num_of_ints-1; i > 0; i--) { + num = 0; + for (j = num_of_bytes-1; j >=0; j--) { + num = (num << 8) | bytes[j]; + p = num / sizes[i]; + bytes[j] = p; + num = num - p * sizes[i]; + } + nums[i] = num; + } + nums[0] = bytes[0] | (bytes[1] << 8) | (bytes[2] << 16) | (bytes[3] << 24); +} + +/*____________________________________________________________________________ + | + | xdr3dfcoord - read or write compressed 3d coordinates to xdr file. + | + | this routine reads or writes (depending on how you opened the file with + | xdropen() ) a large number of 3d coordinates (stored in *fp). + | The number of coordinates triplets to write is given by *size. On + | read this number may be zero, in which case it reads as many as were written + | or it may specify the number if triplets to read (which should match the + | number written). + | Compression is achieved by first converting all floating numbers to integer + | using multiplication by *precision and rounding to the nearest integer. + | Then the minimum and maximum value are calculated to determine the range. + | The limited range of integers so found, is used to compress the coordinates. + | In addition the differences between succesive coordinates is calculated. + | If the difference happens to be 'small' then only the difference is saved, + | compressing the data even more. The notion of 'small' is changed dynamically + | and is enlarged or reduced whenever needed or possible. + | Extra compression is achieved in the case of GROMOS and coordinates of + | water molecules. GROMOS first writes out the Oxygen position, followed by + | the two hydrogens. In order to make the differences smaller (and thereby + | compression the data better) the order is changed into first one hydrogen + | then the oxygen, followed by the other hydrogen. This is rather special, but + | it shouldn't harm in the general case. + | + */ + +int xdr3dfcoord(XDR *xdrs, float *fp, int *size, float *precision) { + + + static int *ip = NULL; + static int oldsize; + static int *buf; + + int minint[3], maxint[3], mindiff, *lip, diff; + int lint1, lint2, lint3, oldlint1, oldlint2, oldlint3, smallidx; + int minidx, maxidx; + unsigned sizeint[3], sizesmall[3], bitsizeint[3], size3, *luip; + int flag, k; + int small, smaller, larger, i, is_small, is_smaller, run, prevrun; + float *lfp, lf; + int tmp, *thiscoord, prevcoord[3]; + unsigned int tmpcoord[30]; + + int bufsize, xdrid, lsize; + unsigned int bitsize; + float inv_precision; + int errval = 1; + + /* find out if xdrs is opened for reading or for writing */ + xdrid = 0; + while (xdridptr[xdrid] != xdrs) { + xdrid++; + if (xdrid >= MAXID) { + fprintf(stderr, "xdr error. no open xdr stream\n"); + exit (1); + } + } + if (xdrmodes[xdrid] == 'w') { + + /* xdrs is open for writing */ + + if (xdr_int(xdrs, size) == 0) + return 0; + size3 = *size * 3; + /* when the number of coordinates is small, don't try to compress; just + * write them as floats using xdr_vector + */ + if (*size <= 9 ) { + return (xdr_vector(xdrs, (char *) fp, size3, sizeof(*fp), + (xdrproc_t)xdr_float)); + } + + xdr_float(xdrs, precision); + if (ip == NULL) { + ip = (int *)malloc(size3 * sizeof(*ip)); + if (ip == NULL) { + fprintf(stderr,"malloc failed\n"); + exit(1); + } + bufsize = size3 * 1.2; + buf = (int *)malloc(bufsize * sizeof(*buf)); + if (buf == NULL) { + fprintf(stderr,"malloc failed\n"); + exit(1); + } + oldsize = *size; + } else if (*size > oldsize) { + ip = (int *)realloc(ip, size3 * sizeof(*ip)); + if (ip == NULL) { + fprintf(stderr,"malloc failed\n"); + exit(1); + } + bufsize = size3 * 1.2; + buf = (int *)realloc(buf, bufsize * sizeof(*buf)); + if (buf == NULL) { + fprintf(stderr,"malloc failed\n"); + exit(1); + } + oldsize = *size; + } + /* buf[0-2] are special and do not contain actual data */ + buf[0] = buf[1] = buf[2] = 0; + minint[0] = minint[1] = minint[2] = INT_MAX; + maxint[0] = maxint[1] = maxint[2] = INT_MIN; + prevrun = -1; + lfp = fp; + lip = ip; + mindiff = INT_MAX; + oldlint1 = oldlint2 = oldlint3 = 0; + while(lfp < fp + size3 ) { + /* find nearest integer */ + if (*lfp >= 0.0) + lf = *lfp * *precision + 0.5; + else + lf = *lfp * *precision - 0.5; + if (fabs(lf) > MAXABS) { + /* scaling would cause overflow */ + errval = 0; + } + lint1 = lf; + if (lint1 < minint[0]) minint[0] = lint1; + if (lint1 > maxint[0]) maxint[0] = lint1; + *lip++ = lint1; + lfp++; + if (*lfp >= 0.0) + lf = *lfp * *precision + 0.5; + else + lf = *lfp * *precision - 0.5; + if (fabs(lf) > MAXABS) { + /* scaling would cause overflow */ + errval = 0; + } + lint2 = lf; + if (lint2 < minint[1]) minint[1] = lint2; + if (lint2 > maxint[1]) maxint[1] = lint2; + *lip++ = lint2; + lfp++; + if (*lfp >= 0.0) + lf = *lfp * *precision + 0.5; + else + lf = *lfp * *precision - 0.5; + if (fabs(lf) > MAXABS) { + /* scaling would cause overflow */ + errval = 0; + } + lint3 = lf; + if (lint3 < minint[2]) minint[2] = lint3; + if (lint3 > maxint[2]) maxint[2] = lint3; + *lip++ = lint3; + lfp++; + diff = abs(oldlint1-lint1)+abs(oldlint2-lint2)+abs(oldlint3-lint3); + if (diff < mindiff && lfp > fp + 3) + mindiff = diff; + oldlint1 = lint1; + oldlint2 = lint2; + oldlint3 = lint3; + } + xdr_int(xdrs, &(minint[0])); + xdr_int(xdrs, &(minint[1])); + xdr_int(xdrs, &(minint[2])); + + xdr_int(xdrs, &(maxint[0])); + xdr_int(xdrs, &(maxint[1])); + xdr_int(xdrs, &(maxint[2])); + + if ((float)maxint[0] - (float)minint[0] >= MAXABS || + (float)maxint[1] - (float)minint[1] >= MAXABS || + (float)maxint[2] - (float)minint[2] >= MAXABS) { + /* turning value in unsigned by subtracting minint + * would cause overflow + */ + errval = 0; + } + sizeint[0] = maxint[0] - minint[0]+1; + sizeint[1] = maxint[1] - minint[1]+1; + sizeint[2] = maxint[2] - minint[2]+1; + + /* check if one of the sizes is to big to be multiplied */ + if ((sizeint[0] | sizeint[1] | sizeint[2] ) > 0xffffff) { + bitsizeint[0] = sizeofint(sizeint[0]); + bitsizeint[1] = sizeofint(sizeint[1]); + bitsizeint[2] = sizeofint(sizeint[2]); + bitsize = 0; /* flag the use of large sizes */ + } else { + bitsize = sizeofints(3, sizeint); + } + lip = ip; + luip = (unsigned int *) ip; + smallidx = FIRSTIDX; + while (smallidx < LASTIDX && magicints[smallidx] < mindiff) { + smallidx++; + } + xdr_int(xdrs, &smallidx); + maxidx = MIN(LASTIDX, smallidx + 8) ; + minidx = maxidx - 8; /* often this equal smallidx */ + smaller = magicints[MAX(FIRSTIDX, smallidx-1)] / 2; + small = magicints[smallidx] / 2; + sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx]; + larger = magicints[maxidx] / 2; + i = 0; + while (i < *size) { + is_small = 0; + thiscoord = (int *)(luip) + i * 3; + if (smallidx < maxidx && i >= 1 && + abs(thiscoord[0] - prevcoord[0]) < larger && + abs(thiscoord[1] - prevcoord[1]) < larger && + abs(thiscoord[2] - prevcoord[2]) < larger) { + is_smaller = 1; + } else if (smallidx > minidx) { + is_smaller = -1; + } else { + is_smaller = 0; + } + if (i + 1 < *size) { + if (abs(thiscoord[0] - thiscoord[3]) < small && + abs(thiscoord[1] - thiscoord[4]) < small && + abs(thiscoord[2] - thiscoord[5]) < small) { + /* interchange first with second atom for better + * compression of water molecules + */ + tmp = thiscoord[0]; thiscoord[0] = thiscoord[3]; + thiscoord[3] = tmp; + tmp = thiscoord[1]; thiscoord[1] = thiscoord[4]; + thiscoord[4] = tmp; + tmp = thiscoord[2]; thiscoord[2] = thiscoord[5]; + thiscoord[5] = tmp; + is_small = 1; + } + + } + tmpcoord[0] = thiscoord[0] - minint[0]; + tmpcoord[1] = thiscoord[1] - minint[1]; + tmpcoord[2] = thiscoord[2] - minint[2]; + if (bitsize == 0) { + sendbits(buf, bitsizeint[0], tmpcoord[0]); + sendbits(buf, bitsizeint[1], tmpcoord[1]); + sendbits(buf, bitsizeint[2], tmpcoord[2]); + } else { + sendints(buf, 3, bitsize, sizeint, tmpcoord); + } + prevcoord[0] = thiscoord[0]; + prevcoord[1] = thiscoord[1]; + prevcoord[2] = thiscoord[2]; + thiscoord = thiscoord + 3; + i++; + + run = 0; + if (is_small == 0 && is_smaller == -1) + is_smaller = 0; + while (is_small && run < 8*3) { + if (is_smaller == -1 && ( + SQR(thiscoord[0] - prevcoord[0]) + + SQR(thiscoord[1] - prevcoord[1]) + + SQR(thiscoord[2] - prevcoord[2]) >= smaller * smaller)) { + is_smaller = 0; + } + + tmpcoord[run++] = thiscoord[0] - prevcoord[0] + small; + tmpcoord[run++] = thiscoord[1] - prevcoord[1] + small; + tmpcoord[run++] = thiscoord[2] - prevcoord[2] + small; + + prevcoord[0] = thiscoord[0]; + prevcoord[1] = thiscoord[1]; + prevcoord[2] = thiscoord[2]; + + i++; + thiscoord = thiscoord + 3; + is_small = 0; + if (i < *size && + abs(thiscoord[0] - prevcoord[0]) < small && + abs(thiscoord[1] - prevcoord[1]) < small && + abs(thiscoord[2] - prevcoord[2]) < small) { + is_small = 1; + } + } + if (run != prevrun || is_smaller != 0) { + prevrun = run; + sendbits(buf, 1, 1); /* flag the change in run-length */ + sendbits(buf, 5, run+is_smaller+1); + } else { + sendbits(buf, 1, 0); /* flag the fact that runlength did not change */ + } + for (k=0; k < run; k+=3) { + sendints(buf, 3, smallidx, sizesmall, &tmpcoord[k]); + } + if (is_smaller != 0) { + smallidx += is_smaller; + if (is_smaller < 0) { + small = smaller; + smaller = magicints[smallidx-1] / 2; + } else { + smaller = small; + small = magicints[smallidx] / 2; + } + sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx]; + } + } + if (buf[1] != 0) buf[0]++;; + xdr_int(xdrs, &(buf[0])); /* buf[0] holds the length in bytes */ + return errval * (xdr_opaque(xdrs, (caddr_t)&(buf[3]), (u_int)buf[0])); + } else { + + /* xdrs is open for reading */ + + if (xdr_int(xdrs, &lsize) == 0) + return 0; + if (*size != 0 && lsize != *size) { + fprintf(stderr, "wrong number of coordinates in xdr3dfcoor; " + "%d arg vs %d in file", *size, lsize); + } + *size = lsize; + size3 = *size * 3; + if (*size <= 9) { + return (xdr_vector(xdrs, (char *) fp, size3, sizeof(*fp), + (xdrproc_t)xdr_float)); + } + xdr_float(xdrs, precision); + if (ip == NULL) { + ip = (int *)malloc(size3 * sizeof(*ip)); + if (ip == NULL) { + fprintf(stderr,"malloc failed\n"); + exit(1); + } + bufsize = size3 * 1.2; + buf = (int *)malloc(bufsize * sizeof(*buf)); + if (buf == NULL) { + fprintf(stderr,"malloc failed\n"); + exit(1); + } + oldsize = *size; + } else if (*size > oldsize) { + ip = (int *)realloc(ip, size3 * sizeof(*ip)); + if (ip == NULL) { + fprintf(stderr,"malloc failed\n"); + exit(1); + } + bufsize = size3 * 1.2; + buf = (int *)realloc(buf, bufsize * sizeof(*buf)); + if (buf == NULL) { + fprintf(stderr,"malloc failed\n"); + exit(1); + } + oldsize = *size; + } + buf[0] = buf[1] = buf[2] = 0; + + xdr_int(xdrs, &(minint[0])); + xdr_int(xdrs, &(minint[1])); + xdr_int(xdrs, &(minint[2])); + + xdr_int(xdrs, &(maxint[0])); + xdr_int(xdrs, &(maxint[1])); + xdr_int(xdrs, &(maxint[2])); + + sizeint[0] = maxint[0] - minint[0]+1; + sizeint[1] = maxint[1] - minint[1]+1; + sizeint[2] = maxint[2] - minint[2]+1; + + /* check if one of the sizes is to big to be multiplied */ + if ((sizeint[0] | sizeint[1] | sizeint[2] ) > 0xffffff) { + bitsizeint[0] = sizeofint(sizeint[0]); + bitsizeint[1] = sizeofint(sizeint[1]); + bitsizeint[2] = sizeofint(sizeint[2]); + bitsize = 0; /* flag the use of large sizes */ + } else { + bitsize = sizeofints(3, sizeint); + } + + xdr_int(xdrs, &smallidx); + maxidx = MIN(LASTIDX, smallidx + 8) ; + minidx = maxidx - 8; /* often this equal smallidx */ + smaller = magicints[MAX(FIRSTIDX, smallidx-1)] / 2; + small = magicints[smallidx] / 2; + sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx] ; + larger = magicints[maxidx]; + + /* buf[0] holds the length in bytes */ + + if (xdr_int(xdrs, &(buf[0])) == 0) + return 0; + if (xdr_opaque(xdrs, (caddr_t)&(buf[3]), (u_int)buf[0]) == 0) + return 0; + buf[0] = buf[1] = buf[2] = 0; + + lfp = fp; + inv_precision = 1.0 / * precision; + run = 0; + i = 0; + lip = ip; + while ( i < lsize ) { + thiscoord = (int *)(lip) + i * 3; + + if (bitsize == 0) { + thiscoord[0] = receivebits(buf, bitsizeint[0]); + thiscoord[1] = receivebits(buf, bitsizeint[1]); + thiscoord[2] = receivebits(buf, bitsizeint[2]); + } else { + receiveints(buf, 3, bitsize, sizeint, thiscoord); + } + + i++; + thiscoord[0] += minint[0]; + thiscoord[1] += minint[1]; + thiscoord[2] += minint[2]; + + prevcoord[0] = thiscoord[0]; + prevcoord[1] = thiscoord[1]; + prevcoord[2] = thiscoord[2]; + + + flag = receivebits(buf, 1); + is_smaller = 0; + if (flag == 1) { + run = receivebits(buf, 5); + is_smaller = run % 3; + run -= is_smaller; + is_smaller--; + } + if (run > 0) { + thiscoord += 3; + for (k = 0; k < run; k+=3) { + receiveints(buf, 3, smallidx, sizesmall, thiscoord); + i++; + thiscoord[0] += prevcoord[0] - small; + thiscoord[1] += prevcoord[1] - small; + thiscoord[2] += prevcoord[2] - small; + if (k == 0) { + /* interchange first with second atom for better + * compression of water molecules + */ + tmp = thiscoord[0]; thiscoord[0] = prevcoord[0]; + prevcoord[0] = tmp; + tmp = thiscoord[1]; thiscoord[1] = prevcoord[1]; + prevcoord[1] = tmp; + tmp = thiscoord[2]; thiscoord[2] = prevcoord[2]; + prevcoord[2] = tmp; + *lfp++ = prevcoord[0] * inv_precision; + *lfp++ = prevcoord[1] * inv_precision; + *lfp++ = prevcoord[2] * inv_precision; + } else { + prevcoord[0] = thiscoord[0]; + prevcoord[1] = thiscoord[1]; + prevcoord[2] = thiscoord[2]; + } + *lfp++ = thiscoord[0] * inv_precision; + *lfp++ = thiscoord[1] * inv_precision; + *lfp++ = thiscoord[2] * inv_precision; + } + } else { + *lfp++ = thiscoord[0] * inv_precision; + *lfp++ = thiscoord[1] * inv_precision; + *lfp++ = thiscoord[2] * inv_precision; + } + smallidx += is_smaller; + if (is_smaller < 0) { + small = smaller; + if (smallidx > FIRSTIDX) { + smaller = magicints[smallidx - 1] /2; + } else { + smaller = 0; + } + } else if (is_smaller > 0) { + smaller = small; + small = magicints[smallidx] / 2; + } + sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx] ; + } + } + return 1; +} + + + diff --git a/source/cluster/wham/src-M/xdrf/libxdrf.o b/source/cluster/wham/src-M/xdrf/libxdrf.o new file mode 100644 index 0000000000000000000000000000000000000000..1f81ca3d80550270ff90ed38ee5491b18355bde9 GIT binary patch literal 20104 zcmdUW4|G&Tn(ys&2O7xc28qawth8>c3B*hS5feZs7jDCiwu(+rW&|PRk7PCwOu7Xf z3}_Qx%9}>#J!jXmqi>j9_sqOqci4IBVbx(UP53W^35biLK6G47XmR+X5>V;)`|4ID zm76r^Xi=2RrRZ{zVEBA{(V)ItP6$bW_UcB3?A(kZ6GI6O>4VuAYIOr<=SPM zu6@s9hpp<7mOX11p_V<*Z%0$Okn5B%= zkyxjvY_YcPKP`Jv&~Mod!JM#N6Pyr6DiF3K!Mw1&HdtiEc9wP;_ZSO|$_3xE;!CpZ z?}X!xzL33G3&$VuhiqRkc5!6OcMaCdP8o^g{#cLSV24=3ID8>Asw>3yhuChDy=5H! zbZ%S8I3t$u#QH|AI}-cU&rT(Jys?i)#vAfHtzWcU%T61Ij~k=949{63_T|WyTqBnB zvmTS}K>fof+H$?IT^{zG5L>K;m@gP=J=QXooqXAkhMD;gaNKP3O}THevB+3#+~4^U zHTV_kp4L<(JJ#Xx94fo8Iy2TcspZVsPTrc>C;mNVu+5>-H@yJb3MjFS0E5>L#}@_L zD&qI~j8}kZ$$6|--!j^>SKqpqjZXCVt=JBqRdy!Y)7lZuG}#Bq@%Ulg`qon{(%u%^ z;QQTxiYuMfvpqqD9u*}LdA zbXQ1YXL!@7*UCfeed@D{>V5jwtTD!@y}W-;_(R<0#^DpJ+c^AzIjSpm0eu#~r;l|f zdcAYwHCKBQ?|bw2w;pPl!Me+iG>?z%@)M`qs}Ic9w@w7Bqeg6}C;xXQ>twx$lg7)W z9dUc#Wc$&?s}GMlYO?DMRv2O-r=QsA!yiydSAQQG_x88uu}_`>g9`Q)Mt+vT{-c5& zyq)br_e}(>A)X-OT#EUak6rM$Ot;X3Iqb-G8YN-&anHLKQz_<+okZ7l`eI-E*Zrpv zpLY%eF}~1~IPN`nG!$PuvM!nXrUYzcJ+_lfAdO=zp*2HYPkN~3 zXd9pYKE9+}s+iW5Q?#zo8Zv=cvEL~xkbRkDPj^^`G~4UpTnE+)jKT?>!}QPB>>R5M z`V3pM;#g8Fc7pc>&4{TmpO`Z=Ct@j&z9|8f4ST-Ne$ZETrn%fPropFeI35Y+RjLf3_VN<);aSN@G~3$&O;41e3S1)7!}imVGlte4O(pyh@{wr{Z%` z74cac!|b@h&YAj_Qqyz6)VE$RS!v<~21N(vb6@oLV0b7pj&iWS?1_2HeS-(%dF`Csr+6J~$tS%>oE47J7zrADaiv!>spQPwkd z<%XR2#CQ9k7dYgWUhO%7!Ai7=a2Q}Mz6K( zzo1sVaut5IlR;mltjoUPvKi6+)-&sQ{ndKw&10xLBG^}0ij%f>=o>D-j6g`UGt79f zJk~dA-Br$l`?3!#v4&dgQ(2++>{w7Uw8vo}I@fAV>8+bN^~YA?;|$K+V$Lwd`07_T z8#HOvHQDhqmOi=TjQ)LI^Ne25XH}>EbcU84MzcJQ9=%&3o44K`F_ZJxH~j-w`6Daw z(f>J>Pg&Jp5JO>_Kg|?j(%g`$TQ=8sPq`oZYJ1A5U$i~+qwU!cEJgQYoUKE$WFT2I zkj$g;p=s+u5FAJbL{jJ(VjtcSZ}>-a?x$G5YpBqf?9Nyai@`P$q~H6+SyRusoS266 zy!~hOoEs>8M$fsHVm;7=7WM0f8Mt;M=Oew^V^$GoR*G1!FR<9^L`Qlmbr11Wu8D zC*hQ0_xebpUoYf+)|4%z@?0{@$t~hJGU8v7!O-NRss3H< zq)|j2Ohr7_@8m_4X7jL!?#?pu;ri`15*H_hicf{|Pf;d+Ux@8B5`BOYq5MS1bI{1| z46&mQ)EPp?^B&f-mNDUYC@WmHJEYJ1$cpX3cE8VH*aJJmWuNMg7h*p)u~gMq@n?CD zsB1&K+1I~L#GCyC>1TP@d;?PZY1ymP>1XxHJMis2t1n6j^ETfCz%e`$?Yw8y;z=AO zTW~s>Dk$Eo7xLA!iCoSa>Vfzpp8P#*TQCO%5K0}1y=98i_w4ClF5!-$V;!C;PH&*c zCjcLHVN}=6m>1eZ(|X2z4v)qRR@&Qml^(B?Ux+-B_MH8UmoI|c5|W!7Z^d8aQeX8V z+jH6}FA+1|0xt{Gb|Q&Exe@!yuRr-%7ApP~OF$Fyd1HOIMn|!BPL#|tXI``JLy;ri zR8?9YEud_Cz8_s?#x7L6QURv=Tx2+Kg7EqA`Kj22Q7@A`J=|?o@8^4vo%IBJEs>lQ z&l=Nxo`r)!Y;wNG4Yt!rd@{-K>@>Q+f<63TkI3gl8X~LO44R;1I}#@*#eEsweQ48C zw7(Q4OBug~6nG~u1lJ=5%2zl#Of9F4JgfI6taTODN33}6-L#rpR(#@*(LvOVnNa)D zyF#reTf+7jGylB7UQe8#WE8({@s6Y>7cUNR{TePE8d)I+E-P@u3w?k!bv|Pi+ zFx2xHc8~R>7G!ZZ$*CQXs1T*Xr7>%?b!R#9V zLX_WvU!KDYXuzYO4F$2a7;@2aI})svThp&kr&2H`RRg?G!hh$$R0;4R3C92@0~M^t zinluxr7~EuorbNXco?JIv}cCw=_WM5nKc~D3E87e43{E^FVLdn5M`zK(x!)Cc8rBA z^m9<(;(!Ks8R3oOp>7eRXPHP8gvk@{{eW6=F%`YZv@5+?q5KP`y~vwmc&}AGSSFCG^FGjDhU`MbJa2Q zpCv;2)_uuLYNOwX?e@au%?h>di;Om67q8Ga>6jrHfq7&`48p;zc%|R7owgiV_!0_G-wZh%c@S;zE4<@g074YSQ9MbB2c2=Czw>wKtyR+mtios+- zEKI`JGs<@9?Js|sO3@X{aPB&ct}F422_1Wm3; 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Users + * may copy or modify Sun RPC without charge, but are not authorized + * to license or distribute it to anyone else except as part of a product or + * program developed by the user. + * + * SUN RPC IS PROVIDED AS IS WITH NO WARRANTIES OF ANY KIND INCLUDING THE + * WARRANTIES OF DESIGN, MERCHANTIBILITY AND FITNESS FOR A PARTICULAR + * PURPOSE, OR ARISING FROM A COURSE OF DEALING, USAGE OR TRADE PRACTICE. + * + * Sun RPC is provided with no support and without any obligation on the + * part of Sun Microsystems, Inc. to assist in its use, correction, + * modification or enhancement. + * + * SUN MICROSYSTEMS, INC. SHALL HAVE NO LIABILITY WITH RESPECT TO THE + * INFRINGEMENT OF COPYRIGHTS, TRADE SECRETS OR ANY PATENTS BY SUN RPC + * OR ANY PART THEREOF. + * + * In no event will Sun Microsystems, Inc. be liable for any lost revenue + * or profits or other special, indirect and consequential damages, even if + * Sun has been advised of the possibility of such damages. + * + * Sun Microsystems, Inc. + * 2550 Garcia Avenue + * Mountain View, California 94043 + */ +/* fixincludes should not add extern "C" to this file */ +/* + * Rpc additions to + */ +#ifndef _RPC_TYPES_H +#define _RPC_TYPES_H 1 + +typedef int bool_t; +typedef int enum_t; +/* This needs to be changed to uint32_t in the future */ +typedef unsigned long rpcprog_t; +typedef unsigned long rpcvers_t; +typedef unsigned long rpcproc_t; +typedef unsigned long rpcprot_t; +typedef unsigned long rpcport_t; + +#define __dontcare__ -1 + +#ifndef FALSE +# define FALSE (0) +#endif + +#ifndef TRUE +# define TRUE (1) +#endif + +#ifndef NULL +# define NULL 0 +#endif + +#include /* For malloc decl. */ +#define mem_alloc(bsize) malloc(bsize) +/* + * XXX: This must not use the second argument, or code in xdr_array.c needs + * to be modified. + */ +#define mem_free(ptr, bsize) free(ptr) + +#ifndef makedev /* ie, we haven't already included it */ +#include +#endif + +#ifndef __u_char_defined +typedef __u_char u_char; +typedef __u_short u_short; +typedef __u_int u_int; +typedef __u_long u_long; +typedef __quad_t quad_t; +typedef __u_quad_t u_quad_t; +typedef __fsid_t fsid_t; +# define __u_char_defined +#endif +#ifndef __daddr_t_defined +typedef __daddr_t daddr_t; +typedef __caddr_t caddr_t; +# define __daddr_t_defined +#endif + +#include +#include + +#include + +#ifndef INADDR_LOOPBACK +#define INADDR_LOOPBACK (u_long)0x7F000001 +#endif +#ifndef MAXHOSTNAMELEN +#define MAXHOSTNAMELEN 64 +#endif + +#endif /* rpc/types.h */ diff --git a/source/cluster/wham/src-M/xdrf/underscore.m4 b/source/cluster/wham/src-M/xdrf/underscore.m4 new file mode 100644 index 0000000..4d620a0 --- /dev/null +++ b/source/cluster/wham/src-M/xdrf/underscore.m4 @@ -0,0 +1,19 @@ +divert(-1) +undefine(`len') +# +# append an underscore to FORTRAN function names +# +define(`FUNCTION',`$1_') +# +# FORTRAN character strings are passed as follows: +# a pointer to the base of the string is passed in the normal +# argument list, and the length is passed by value as an extra +# argument, after all of the other arguments. +# +define(`ARGS',`($1`'undivert(1))') +define(`SAVE',`divert(1)$1`'divert(0)') +define(`STRING_ARG',`$1_ptr`'SAVE(`, $1_len')') +define(`STRING_ARG_DECL',`char * $1_ptr; int $1_len') +define(`STRING_LEN',`$1_len') +define(`STRING_PTR',`$1_ptr') +divert(0) diff --git a/source/cluster/wham/src-M/xdrf/xdr.c b/source/cluster/wham/src-M/xdrf/xdr.c new file mode 100644 index 0000000..33b8544 --- /dev/null +++ b/source/cluster/wham/src-M/xdrf/xdr.c @@ -0,0 +1,752 @@ +# define INTUSE(name) name +# define INTDEF(name) +/* @(#)xdr.c 2.1 88/07/29 4.0 RPCSRC */ +/* + * Sun RPC is a product of Sun Microsystems, Inc. and is provided for + * unrestricted use provided that this legend is included on all tape + * media and as a part of the software program in whole or part. Users + * may copy or modify Sun RPC without charge, but are not authorized + * to license or distribute it to anyone else except as part of a product or + * program developed by the user. + * + * SUN RPC IS PROVIDED AS IS WITH NO WARRANTIES OF ANY KIND INCLUDING THE + * WARRANTIES OF DESIGN, MERCHANTIBILITY AND FITNESS FOR A PARTICULAR + * PURPOSE, OR ARISING FROM A COURSE OF DEALING, USAGE OR TRADE PRACTICE. + * + * Sun RPC is provided with no support and without any obligation on the + * part of Sun Microsystems, Inc. to assist in its use, correction, + * modification or enhancement. + * + * SUN MICROSYSTEMS, INC. SHALL HAVE NO LIABILITY WITH RESPECT TO THE + * INFRINGEMENT OF COPYRIGHTS, TRADE SECRETS OR ANY PATENTS BY SUN RPC + * OR ANY PART THEREOF. + * + * In no event will Sun Microsystems, Inc. be liable for any lost revenue + * or profits or other special, indirect and consequential damages, even if + * Sun has been advised of the possibility of such damages. + * + * Sun Microsystems, Inc. + * 2550 Garcia Avenue + * Mountain View, California 94043 + */ +#if !defined(lint) && defined(SCCSIDS) +static char sccsid[] = "@(#)xdr.c 1.35 87/08/12"; +#endif + +/* + * xdr.c, Generic XDR routines implementation. + * + * Copyright (C) 1986, Sun Microsystems, Inc. + * + * These are the "generic" xdr routines used to serialize and de-serialize + * most common data items. See xdr.h for more info on the interface to + * xdr. + */ + +#include +#include +#include +#include + +#include "types.h" +#include "xdr.h" + +#ifdef USE_IN_LIBIO +# include +#endif + +/* + * constants specific to the xdr "protocol" + */ +#define XDR_FALSE ((long) 0) +#define XDR_TRUE ((long) 1) +#define LASTUNSIGNED ((u_int) 0-1) + +/* + * for unit alignment + */ +static const char xdr_zero[BYTES_PER_XDR_UNIT] = {0, 0, 0, 0}; + +/* + * Free a data structure using XDR + * Not a filter, but a convenient utility nonetheless + */ +void +xdr_free (xdrproc_t proc, char *objp) +{ + XDR x; + + x.x_op = XDR_FREE; + (*proc) (&x, objp); +} + +/* + * XDR nothing + */ +bool_t +xdr_void (void) +{ + return TRUE; +} +INTDEF(xdr_void) + +/* + * XDR integers + */ +bool_t +xdr_int (XDR *xdrs, int *ip) +{ + +#if INT_MAX < LONG_MAX + long l; + + switch (xdrs->x_op) + { + case XDR_ENCODE: + l = (long) *ip; + return XDR_PUTLONG (xdrs, &l); + + case XDR_DECODE: + if (!XDR_GETLONG (xdrs, &l)) + { + return FALSE; + } + *ip = (int) l; + case XDR_FREE: + return TRUE; + } + return FALSE; +#elif INT_MAX == LONG_MAX + return INTUSE(xdr_long) (xdrs, (long *) ip); +#elif INT_MAX == SHRT_MAX + return INTUSE(xdr_short) (xdrs, (short *) ip); +#else +#error unexpected integer sizes in_xdr_int() +#endif +} +INTDEF(xdr_int) + +/* + * XDR unsigned integers + */ +bool_t +xdr_u_int (XDR *xdrs, u_int *up) +{ +#if UINT_MAX < ULONG_MAX + long l; + + switch (xdrs->x_op) + { + case XDR_ENCODE: + l = (u_long) * up; + return XDR_PUTLONG (xdrs, &l); + + case XDR_DECODE: + if (!XDR_GETLONG (xdrs, &l)) + { + return FALSE; + } + *up = (u_int) (u_long) l; + case XDR_FREE: + return TRUE; + } + return FALSE; +#elif UINT_MAX == ULONG_MAX + return INTUSE(xdr_u_long) (xdrs, (u_long *) up); +#elif UINT_MAX == USHRT_MAX + return INTUSE(xdr_short) (xdrs, (short *) up); +#else +#error unexpected integer sizes in_xdr_u_int() +#endif +} +INTDEF(xdr_u_int) + +/* + * XDR long integers + * The definition of xdr_long() is kept for backward + * compatibility. Instead xdr_int() should be used. + */ +bool_t +xdr_long (XDR *xdrs, long *lp) +{ + + if (xdrs->x_op == XDR_ENCODE + && (sizeof (int32_t) == sizeof (long) + || (int32_t) *lp == *lp)) + return XDR_PUTLONG (xdrs, lp); + + if (xdrs->x_op == XDR_DECODE) + return XDR_GETLONG (xdrs, lp); + + if (xdrs->x_op == XDR_FREE) + return TRUE; + + return FALSE; +} +INTDEF(xdr_long) + +/* + * XDR unsigned long integers + * The definition of xdr_u_long() is kept for backward + * compatibility. Instead xdr_u_int() should be used. + */ +bool_t +xdr_u_long (XDR *xdrs, u_long *ulp) +{ + switch (xdrs->x_op) + { + case XDR_DECODE: + { + long int tmp; + + if (XDR_GETLONG (xdrs, &tmp) == FALSE) + return FALSE; + + *ulp = (uint32_t) tmp; + return TRUE; + } + + case XDR_ENCODE: + if (sizeof (uint32_t) != sizeof (u_long) + && (uint32_t) *ulp != *ulp) + return FALSE; + + return XDR_PUTLONG (xdrs, (long *) ulp); + + case XDR_FREE: + return TRUE; + } + return FALSE; +} +INTDEF(xdr_u_long) + +/* + * XDR hyper integers + * same as xdr_u_hyper - open coded to save a proc call! + */ +bool_t +xdr_hyper (XDR *xdrs, quad_t *llp) +{ + long int t1, t2; + + if (xdrs->x_op == XDR_ENCODE) + { + t1 = (long) ((*llp) >> 32); + t2 = (long) (*llp); + return (XDR_PUTLONG(xdrs, &t1) && XDR_PUTLONG(xdrs, &t2)); + } + + if (xdrs->x_op == XDR_DECODE) + { + if (!XDR_GETLONG(xdrs, &t1) || !XDR_GETLONG(xdrs, &t2)) + return FALSE; + *llp = ((quad_t) t1) << 32; + *llp |= (uint32_t) t2; + return TRUE; + } + + if (xdrs->x_op == XDR_FREE) + return TRUE; + + return FALSE; +} +INTDEF(xdr_hyper) + + +/* + * XDR hyper integers + * same as xdr_hyper - open coded to save a proc call! + */ +bool_t +xdr_u_hyper (XDR *xdrs, u_quad_t *ullp) +{ + long int t1, t2; + + if (xdrs->x_op == XDR_ENCODE) + { + t1 = (unsigned long) ((*ullp) >> 32); + t2 = (unsigned long) (*ullp); + return (XDR_PUTLONG(xdrs, &t1) && XDR_PUTLONG(xdrs, &t2)); + } + + if (xdrs->x_op == XDR_DECODE) + { + if (!XDR_GETLONG(xdrs, &t1) || !XDR_GETLONG(xdrs, &t2)) + return FALSE; + *ullp = ((u_quad_t) t1) << 32; + *ullp |= (uint32_t) t2; + return TRUE; + } + + if (xdrs->x_op == XDR_FREE) + return TRUE; + + return FALSE; +} +INTDEF(xdr_u_hyper) + +bool_t +xdr_longlong_t (XDR *xdrs, quad_t *llp) +{ + return INTUSE(xdr_hyper) (xdrs, llp); +} + +bool_t +xdr_u_longlong_t (XDR *xdrs, u_quad_t *ullp) +{ + return INTUSE(xdr_u_hyper) (xdrs, ullp); +} + +/* + * XDR short integers + */ +bool_t +xdr_short (XDR *xdrs, short *sp) +{ + long l; + + switch (xdrs->x_op) + { + case XDR_ENCODE: + l = (long) *sp; + return XDR_PUTLONG (xdrs, &l); + + case XDR_DECODE: + if (!XDR_GETLONG (xdrs, &l)) + { + return FALSE; + } + *sp = (short) l; + return TRUE; + + case XDR_FREE: + return TRUE; + } + return FALSE; +} +INTDEF(xdr_short) + +/* + * XDR unsigned short integers + */ +bool_t +xdr_u_short (XDR *xdrs, u_short *usp) +{ + long l; + + switch (xdrs->x_op) + { + case XDR_ENCODE: + l = (u_long) * usp; + return XDR_PUTLONG (xdrs, &l); + + case XDR_DECODE: + if (!XDR_GETLONG (xdrs, &l)) + { + return FALSE; + } + *usp = (u_short) (u_long) l; + return TRUE; + + case XDR_FREE: + return TRUE; + } + return FALSE; +} +INTDEF(xdr_u_short) + + +/* + * XDR a char + */ +bool_t +xdr_char (XDR *xdrs, char *cp) +{ + int i; + + i = (*cp); + if (!INTUSE(xdr_int) (xdrs, &i)) + { + return FALSE; + } + *cp = i; + return TRUE; +} + +/* + * XDR an unsigned char + */ +bool_t +xdr_u_char (XDR *xdrs, u_char *cp) +{ + u_int u; + + u = (*cp); + if (!INTUSE(xdr_u_int) (xdrs, &u)) + { + return FALSE; + } + *cp = u; + return TRUE; +} + +/* + * XDR booleans + */ +bool_t +xdr_bool (XDR *xdrs, bool_t *bp) +{ + long lb; + + switch (xdrs->x_op) + { + case XDR_ENCODE: + lb = *bp ? XDR_TRUE : XDR_FALSE; + return XDR_PUTLONG (xdrs, &lb); + + case XDR_DECODE: + if (!XDR_GETLONG (xdrs, &lb)) + { + return FALSE; + } + *bp = (lb == XDR_FALSE) ? FALSE : TRUE; + return TRUE; + + case XDR_FREE: + return TRUE; + } + return FALSE; +} +INTDEF(xdr_bool) + +/* + * XDR enumerations + */ +bool_t +xdr_enum (XDR *xdrs, enum_t *ep) +{ + enum sizecheck + { + SIZEVAL + }; /* used to find the size of an enum */ + + /* + * enums are treated as ints + */ + if (sizeof (enum sizecheck) == 4) + { +#if INT_MAX < LONG_MAX + long l; + + switch (xdrs->x_op) + { + case XDR_ENCODE: + l = *ep; + return XDR_PUTLONG (xdrs, &l); + + case XDR_DECODE: + if (!XDR_GETLONG (xdrs, &l)) + { + return FALSE; + } + *ep = l; + case XDR_FREE: + return TRUE; + + } + return FALSE; +#else + return INTUSE(xdr_long) (xdrs, (long *) ep); +#endif + } + else if (sizeof (enum sizecheck) == sizeof (short)) + { + return INTUSE(xdr_short) (xdrs, (short *) ep); + } + else + { + return FALSE; + } +} +INTDEF(xdr_enum) + +/* + * XDR opaque data + * Allows the specification of a fixed size sequence of opaque bytes. + * cp points to the opaque object and cnt gives the byte length. + */ +bool_t +xdr_opaque (XDR *xdrs, caddr_t cp, u_int cnt) +{ + u_int rndup; + static char crud[BYTES_PER_XDR_UNIT]; + + /* + * if no data we are done + */ + if (cnt == 0) + return TRUE; + + /* + * round byte count to full xdr units + */ + rndup = cnt % BYTES_PER_XDR_UNIT; + if (rndup > 0) + rndup = BYTES_PER_XDR_UNIT - rndup; + + switch (xdrs->x_op) + { + case XDR_DECODE: + if (!XDR_GETBYTES (xdrs, cp, cnt)) + { + return FALSE; + } + if (rndup == 0) + return TRUE; + return XDR_GETBYTES (xdrs, (caddr_t)crud, rndup); + + case XDR_ENCODE: + if (!XDR_PUTBYTES (xdrs, cp, cnt)) + { + return FALSE; + } + if (rndup == 0) + return TRUE; + return XDR_PUTBYTES (xdrs, xdr_zero, rndup); + + case XDR_FREE: + return TRUE; + } + return FALSE; +} +INTDEF(xdr_opaque) + +/* + * XDR counted bytes + * *cpp is a pointer to the bytes, *sizep is the count. + * If *cpp is NULL maxsize bytes are allocated + */ +bool_t +xdr_bytes (xdrs, cpp, sizep, maxsize) + XDR *xdrs; + char **cpp; + u_int *sizep; + u_int maxsize; +{ + char *sp = *cpp; /* sp is the actual string pointer */ + u_int nodesize; + + /* + * first deal with the length since xdr bytes are counted + */ + if (!INTUSE(xdr_u_int) (xdrs, sizep)) + { + return FALSE; + } + nodesize = *sizep; + if ((nodesize > maxsize) && (xdrs->x_op != XDR_FREE)) + { + return FALSE; + } + + /* + * now deal with the actual bytes + */ + switch (xdrs->x_op) + { + case XDR_DECODE: + if (nodesize == 0) + { + return TRUE; + } + if (sp == NULL) + { + *cpp = sp = (char *) mem_alloc (nodesize); + } + if (sp == NULL) + { + fprintf (NULL, "%s", "xdr_bytes: out of memory\n"); + return FALSE; + } + /* fall into ... */ + + case XDR_ENCODE: + return INTUSE(xdr_opaque) (xdrs, sp, nodesize); + + case XDR_FREE: + if (sp != NULL) + { + mem_free (sp, nodesize); + *cpp = NULL; + } + return TRUE; + } + return FALSE; +} +INTDEF(xdr_bytes) + +/* + * Implemented here due to commonality of the object. + */ +bool_t +xdr_netobj (xdrs, np) + XDR *xdrs; + struct netobj *np; +{ + + return INTUSE(xdr_bytes) (xdrs, &np->n_bytes, &np->n_len, MAX_NETOBJ_SZ); +} +INTDEF(xdr_netobj) + +/* + * XDR a discriminated union + * Support routine for discriminated unions. + * You create an array of xdrdiscrim structures, terminated with + * an entry with a null procedure pointer. The routine gets + * the discriminant value and then searches the array of xdrdiscrims + * looking for that value. It calls the procedure given in the xdrdiscrim + * to handle the discriminant. If there is no specific routine a default + * routine may be called. + * If there is no specific or default routine an error is returned. + */ +bool_t +xdr_union (xdrs, dscmp, unp, choices, dfault) + XDR *xdrs; + enum_t *dscmp; /* enum to decide which arm to work on */ + char *unp; /* the union itself */ + const struct xdr_discrim *choices; /* [value, xdr proc] for each arm */ + xdrproc_t dfault; /* default xdr routine */ +{ + enum_t dscm; + + /* + * we deal with the discriminator; it's an enum + */ + if (!INTUSE(xdr_enum) (xdrs, dscmp)) + { + return FALSE; + } + dscm = *dscmp; + + /* + * search choices for a value that matches the discriminator. + * if we find one, execute the xdr routine for that value. + */ + for (; choices->proc != NULL_xdrproc_t; choices++) + { + if (choices->value == dscm) + return (*(choices->proc)) (xdrs, unp, LASTUNSIGNED); + } + + /* + * no match - execute the default xdr routine if there is one + */ + return ((dfault == NULL_xdrproc_t) ? FALSE : + (*dfault) (xdrs, unp, LASTUNSIGNED)); +} +INTDEF(xdr_union) + + +/* + * Non-portable xdr primitives. + * Care should be taken when moving these routines to new architectures. + */ + + +/* + * XDR null terminated ASCII strings + * xdr_string deals with "C strings" - arrays of bytes that are + * terminated by a NULL character. The parameter cpp references a + * pointer to storage; If the pointer is null, then the necessary + * storage is allocated. The last parameter is the max allowed length + * of the string as specified by a protocol. + */ +bool_t +xdr_string (xdrs, cpp, maxsize) + XDR *xdrs; + char **cpp; + u_int maxsize; +{ + char *sp = *cpp; /* sp is the actual string pointer */ + u_int size; + u_int nodesize; + + /* + * first deal with the length since xdr strings are counted-strings + */ + switch (xdrs->x_op) + { + case XDR_FREE: + if (sp == NULL) + { + return TRUE; /* already free */ + } + /* fall through... */ + case XDR_ENCODE: + if (sp == NULL) + return FALSE; + size = strlen (sp); + break; + case XDR_DECODE: + break; + } + if (!INTUSE(xdr_u_int) (xdrs, &size)) + { + return FALSE; + } + if (size > maxsize) + { + return FALSE; + } + nodesize = size + 1; + if (nodesize == 0) + { + /* This means an overflow. It a bug in the caller which + provided a too large maxsize but nevertheless catch it + here. */ + return FALSE; + } + + /* + * now deal with the actual bytes + */ + switch (xdrs->x_op) + { + case XDR_DECODE: + if (sp == NULL) + *cpp = sp = (char *) mem_alloc (nodesize); + if (sp == NULL) + { + fprintf (NULL, "%s", "xdr_string: out of memory\n"); + return FALSE; + } + sp[size] = 0; + /* fall into ... */ + + case XDR_ENCODE: + return INTUSE(xdr_opaque) (xdrs, sp, size); + + case XDR_FREE: + mem_free (sp, nodesize); + *cpp = NULL; + return TRUE; + } + return FALSE; +} +INTDEF(xdr_string) + +/* + * Wrapper for xdr_string that can be called directly from + * routines like clnt_call + */ +bool_t +xdr_wrapstring (xdrs, cpp) + XDR *xdrs; + char **cpp; +{ + if (INTUSE(xdr_string) (xdrs, cpp, LASTUNSIGNED)) + { + return TRUE; + } + return FALSE; +} diff --git a/source/cluster/wham/src-M/xdrf/xdr.h b/source/cluster/wham/src-M/xdrf/xdr.h new file mode 100644 index 0000000..2602ad9 --- /dev/null +++ b/source/cluster/wham/src-M/xdrf/xdr.h @@ -0,0 +1,379 @@ +/* + * Sun RPC is a product of Sun Microsystems, Inc. and is provided for + * unrestricted use provided that this legend is included on all tape + * media and as a part of the software program in whole or part. Users + * may copy or modify Sun RPC without charge, but are not authorized + * to license or distribute it to anyone else except as part of a product or + * program developed by the user. + * + * SUN RPC IS PROVIDED AS IS WITH NO WARRANTIES OF ANY KIND INCLUDING THE + * WARRANTIES OF DESIGN, MERCHANTIBILITY AND FITNESS FOR A PARTICULAR + * PURPOSE, OR ARISING FROM A COURSE OF DEALING, USAGE OR TRADE PRACTICE. + * + * Sun RPC is provided with no support and without any obligation on the + * part of Sun Microsystems, Inc. to assist in its use, correction, + * modification or enhancement. + * + * SUN MICROSYSTEMS, INC. SHALL HAVE NO LIABILITY WITH RESPECT TO THE + * INFRINGEMENT OF COPYRIGHTS, TRADE SECRETS OR ANY PATENTS BY SUN RPC + * OR ANY PART THEREOF. + * + * In no event will Sun Microsystems, Inc. be liable for any lost revenue + * or profits or other special, indirect and consequential damages, even if + * Sun has been advised of the possibility of such damages. + * + * Sun Microsystems, Inc. + * 2550 Garcia Avenue + * Mountain View, California 94043 + */ + +/* + * xdr.h, External Data Representation Serialization Routines. + * + * Copyright (C) 1984, Sun Microsystems, Inc. + */ + +#ifndef _RPC_XDR_H +#define _RPC_XDR_H 1 + +#include +#include +#include "types.h" + +/* We need FILE. */ +#include + +__BEGIN_DECLS + +/* + * XDR provides a conventional way for converting between C data + * types and an external bit-string representation. Library supplied + * routines provide for the conversion on built-in C data types. These + * routines and utility routines defined here are used to help implement + * a type encode/decode routine for each user-defined type. + * + * Each data type provides a single procedure which takes two arguments: + * + * bool_t + * xdrproc(xdrs, argresp) + * XDR *xdrs; + * *argresp; + * + * xdrs is an instance of a XDR handle, to which or from which the data + * type is to be converted. argresp is a pointer to the structure to be + * converted. The XDR handle contains an operation field which indicates + * which of the operations (ENCODE, DECODE * or FREE) is to be performed. + * + * XDR_DECODE may allocate space if the pointer argresp is null. This + * data can be freed with the XDR_FREE operation. + * + * We write only one procedure per data type to make it easy + * to keep the encode and decode procedures for a data type consistent. + * In many cases the same code performs all operations on a user defined type, + * because all the hard work is done in the component type routines. + * decode as a series of calls on the nested data types. + */ + +/* + * Xdr operations. XDR_ENCODE causes the type to be encoded into the + * stream. XDR_DECODE causes the type to be extracted from the stream. + * XDR_FREE can be used to release the space allocated by an XDR_DECODE + * request. + */ +enum xdr_op { + XDR_ENCODE = 0, + XDR_DECODE = 1, + XDR_FREE = 2 +}; + +/* + * This is the number of bytes per unit of external data. + */ +#define BYTES_PER_XDR_UNIT (4) +/* + * This only works if the above is a power of 2. But it's defined to be + * 4 by the appropriate RFCs. So it will work. And it's normally quicker + * than the old routine. + */ +#if 1 +#define RNDUP(x) (((x) + BYTES_PER_XDR_UNIT - 1) & ~(BYTES_PER_XDR_UNIT - 1)) +#else /* this is the old routine */ +#define RNDUP(x) ((((x) + BYTES_PER_XDR_UNIT - 1) / BYTES_PER_XDR_UNIT) \ + * BYTES_PER_XDR_UNIT) +#endif + +/* + * The XDR handle. + * Contains operation which is being applied to the stream, + * an operations vector for the particular implementation (e.g. see xdr_mem.c), + * and two private fields for the use of the particular implementation. + */ +typedef struct XDR XDR; +struct XDR + { + enum xdr_op x_op; /* operation; fast additional param */ + struct xdr_ops + { + bool_t (*x_getlong) (XDR *__xdrs, long *__lp); + /* get a long from underlying stream */ + bool_t (*x_putlong) (XDR *__xdrs, __const long *__lp); + /* put a long to " */ + bool_t (*x_getbytes) (XDR *__xdrs, caddr_t __addr, u_int __len); + /* get some bytes from " */ + bool_t (*x_putbytes) (XDR *__xdrs, __const char *__addr, u_int __len); + /* put some bytes to " */ + u_int (*x_getpostn) (__const XDR *__xdrs); + /* returns bytes off from beginning */ + bool_t (*x_setpostn) (XDR *__xdrs, u_int __pos); + /* lets you reposition the stream */ + int32_t *(*x_inline) (XDR *__xdrs, u_int __len); + /* buf quick ptr to buffered data */ + void (*x_destroy) (XDR *__xdrs); + /* free privates of this xdr_stream */ + bool_t (*x_getint32) (XDR *__xdrs, int32_t *__ip); + /* get a int from underlying stream */ + bool_t (*x_putint32) (XDR *__xdrs, __const int32_t *__ip); + /* put a int to " */ + } + *x_ops; + caddr_t x_public; /* users' data */ + caddr_t x_private; /* pointer to private data */ + caddr_t x_base; /* private used for position info */ + u_int x_handy; /* extra private word */ + }; + +/* + * A xdrproc_t exists for each data type which is to be encoded or decoded. + * + * The second argument to the xdrproc_t is a pointer to an opaque pointer. + * The opaque pointer generally points to a structure of the data type + * to be decoded. If this pointer is 0, then the type routines should + * allocate dynamic storage of the appropriate size and return it. + * bool_t (*xdrproc_t)(XDR *, caddr_t *); + */ +typedef bool_t (*xdrproc_t) (XDR *, void *,...); + + +/* + * Operations defined on a XDR handle + * + * XDR *xdrs; + * int32_t *int32p; + * long *longp; + * caddr_t addr; + * u_int len; + * u_int pos; + */ +#define XDR_GETINT32(xdrs, int32p) \ + (*(xdrs)->x_ops->x_getint32)(xdrs, int32p) +#define xdr_getint32(xdrs, int32p) \ + (*(xdrs)->x_ops->x_getint32)(xdrs, int32p) + +#define XDR_PUTINT32(xdrs, int32p) \ + (*(xdrs)->x_ops->x_putint32)(xdrs, int32p) +#define xdr_putint32(xdrs, int32p) \ + (*(xdrs)->x_ops->x_putint32)(xdrs, int32p) + +#define XDR_GETLONG(xdrs, longp) \ + (*(xdrs)->x_ops->x_getlong)(xdrs, longp) +#define xdr_getlong(xdrs, longp) \ + (*(xdrs)->x_ops->x_getlong)(xdrs, longp) + +#define XDR_PUTLONG(xdrs, longp) \ + (*(xdrs)->x_ops->x_putlong)(xdrs, longp) +#define xdr_putlong(xdrs, longp) \ + (*(xdrs)->x_ops->x_putlong)(xdrs, longp) + +#define XDR_GETBYTES(xdrs, addr, len) \ + (*(xdrs)->x_ops->x_getbytes)(xdrs, addr, len) +#define xdr_getbytes(xdrs, addr, len) \ + (*(xdrs)->x_ops->x_getbytes)(xdrs, addr, len) + +#define XDR_PUTBYTES(xdrs, addr, len) \ + (*(xdrs)->x_ops->x_putbytes)(xdrs, addr, len) +#define xdr_putbytes(xdrs, addr, len) \ + (*(xdrs)->x_ops->x_putbytes)(xdrs, addr, len) + +#define XDR_GETPOS(xdrs) \ + (*(xdrs)->x_ops->x_getpostn)(xdrs) +#define xdr_getpos(xdrs) \ + (*(xdrs)->x_ops->x_getpostn)(xdrs) + +#define XDR_SETPOS(xdrs, pos) \ + (*(xdrs)->x_ops->x_setpostn)(xdrs, pos) +#define xdr_setpos(xdrs, pos) \ + (*(xdrs)->x_ops->x_setpostn)(xdrs, pos) + +#define XDR_INLINE(xdrs, len) \ + (*(xdrs)->x_ops->x_inline)(xdrs, len) +#define xdr_inline(xdrs, len) \ + (*(xdrs)->x_ops->x_inline)(xdrs, len) + +#define XDR_DESTROY(xdrs) \ + do { \ + if ((xdrs)->x_ops->x_destroy) \ + (*(xdrs)->x_ops->x_destroy)(xdrs); \ + } while (0) +#define xdr_destroy(xdrs) \ + do { \ + if ((xdrs)->x_ops->x_destroy) \ + (*(xdrs)->x_ops->x_destroy)(xdrs); \ + } while (0) + +/* + * Support struct for discriminated unions. + * You create an array of xdrdiscrim structures, terminated with + * a entry with a null procedure pointer. The xdr_union routine gets + * the discriminant value and then searches the array of structures + * for a matching value. If a match is found the associated xdr routine + * is called to handle that part of the union. If there is + * no match, then a default routine may be called. + * If there is no match and no default routine it is an error. + */ +#define NULL_xdrproc_t ((xdrproc_t)0) +struct xdr_discrim +{ + int value; + xdrproc_t proc; +}; + +/* + * Inline routines for fast encode/decode of primitive data types. + * Caveat emptor: these use single memory cycles to get the + * data from the underlying buffer, and will fail to operate + * properly if the data is not aligned. The standard way to use these + * is to say: + * if ((buf = XDR_INLINE(xdrs, count)) == NULL) + * return (FALSE); + * <<< macro calls >>> + * where ``count'' is the number of bytes of data occupied + * by the primitive data types. + * + * N.B. and frozen for all time: each data type here uses 4 bytes + * of external representation. + */ + +#define IXDR_GET_INT32(buf) ((int32_t)ntohl((uint32_t)*(buf)++)) +#define IXDR_PUT_INT32(buf, v) (*(buf)++ = (int32_t)htonl((uint32_t)(v))) +#define IXDR_GET_U_INT32(buf) ((uint32_t)IXDR_GET_INT32(buf)) +#define IXDR_PUT_U_INT32(buf, v) IXDR_PUT_INT32(buf, (int32_t)(v)) + +/* WARNING: The IXDR_*_LONG defines are removed by Sun for new platforms + * and shouldn't be used any longer. Code which use this defines or longs + * in the RPC code will not work on 64bit Solaris platforms ! + */ +#define IXDR_GET_LONG(buf) ((long)IXDR_GET_U_INT32(buf)) +#define IXDR_PUT_LONG(buf, v) ((long)IXDR_PUT_INT32(buf, (long)(v))) +#define IXDR_GET_U_LONG(buf) ((u_long)IXDR_GET_LONG(buf)) +#define IXDR_PUT_U_LONG(buf, v) IXDR_PUT_LONG(buf, (long)(v)) + + +#define IXDR_GET_BOOL(buf) ((bool_t)IXDR_GET_LONG(buf)) +#define IXDR_GET_ENUM(buf, t) ((t)IXDR_GET_LONG(buf)) +#define IXDR_GET_SHORT(buf) ((short)IXDR_GET_LONG(buf)) +#define IXDR_GET_U_SHORT(buf) ((u_short)IXDR_GET_LONG(buf)) + +#define IXDR_PUT_BOOL(buf, v) IXDR_PUT_LONG(buf, (long)(v)) +#define IXDR_PUT_ENUM(buf, v) IXDR_PUT_LONG(buf, (long)(v)) +#define IXDR_PUT_SHORT(buf, v) IXDR_PUT_LONG(buf, (long)(v)) +#define IXDR_PUT_U_SHORT(buf, v) IXDR_PUT_LONG(buf, (long)(v)) + +/* + * These are the "generic" xdr routines. + * None of these can have const applied because it's not possible to + * know whether the call is a read or a write to the passed parameter + * also, the XDR structure is always updated by some of these calls. + */ +extern bool_t xdr_void (void) __THROW; +extern bool_t xdr_short (XDR *__xdrs, short *__sp) __THROW; +extern bool_t xdr_u_short (XDR *__xdrs, u_short *__usp) __THROW; +extern bool_t xdr_int (XDR *__xdrs, int *__ip) __THROW; +extern bool_t xdr_u_int (XDR *__xdrs, u_int *__up) __THROW; +extern bool_t xdr_long (XDR *__xdrs, long *__lp) __THROW; +extern bool_t xdr_u_long (XDR *__xdrs, u_long *__ulp) __THROW; +extern bool_t xdr_hyper (XDR *__xdrs, quad_t *__llp) __THROW; +extern bool_t xdr_u_hyper (XDR *__xdrs, u_quad_t *__ullp) __THROW; +extern bool_t xdr_longlong_t (XDR *__xdrs, quad_t *__llp) __THROW; +extern bool_t xdr_u_longlong_t (XDR *__xdrs, u_quad_t *__ullp) __THROW; +extern bool_t xdr_int8_t (XDR *__xdrs, int8_t *__ip) __THROW; +extern bool_t xdr_uint8_t (XDR *__xdrs, uint8_t *__up) __THROW; +extern bool_t xdr_int16_t (XDR *__xdrs, int16_t *__ip) __THROW; +extern bool_t xdr_uint16_t (XDR *__xdrs, uint16_t *__up) __THROW; +extern bool_t xdr_int32_t (XDR *__xdrs, int32_t *__ip) __THROW; +extern bool_t xdr_uint32_t (XDR *__xdrs, uint32_t *__up) __THROW; +extern bool_t xdr_int64_t (XDR *__xdrs, int64_t *__ip) __THROW; +extern bool_t xdr_uint64_t (XDR *__xdrs, uint64_t *__up) __THROW; +extern bool_t xdr_quad_t (XDR *__xdrs, quad_t *__ip) __THROW; +extern bool_t xdr_u_quad_t (XDR *__xdrs, u_quad_t *__up) __THROW; +extern bool_t xdr_bool (XDR *__xdrs, bool_t *__bp) __THROW; +extern bool_t xdr_enum (XDR *__xdrs, enum_t *__ep) __THROW; +extern bool_t xdr_array (XDR * _xdrs, caddr_t *__addrp, u_int *__sizep, + u_int __maxsize, u_int __elsize, xdrproc_t __elproc) + __THROW; +extern bool_t xdr_bytes (XDR *__xdrs, char **__cpp, u_int *__sizep, + u_int __maxsize) __THROW; +extern bool_t xdr_opaque (XDR *__xdrs, caddr_t __cp, u_int __cnt) __THROW; +extern bool_t xdr_string (XDR *__xdrs, char **__cpp, u_int __maxsize) __THROW; +extern bool_t xdr_union (XDR *__xdrs, enum_t *__dscmp, char *__unp, + __const struct xdr_discrim *__choices, + xdrproc_t dfault) __THROW; +extern bool_t xdr_char (XDR *__xdrs, char *__cp) __THROW; +extern bool_t xdr_u_char (XDR *__xdrs, u_char *__cp) __THROW; +extern bool_t xdr_vector (XDR *__xdrs, char *__basep, u_int __nelem, + u_int __elemsize, xdrproc_t __xdr_elem) __THROW; +extern bool_t xdr_float (XDR *__xdrs, float *__fp) __THROW; +extern bool_t xdr_double (XDR *__xdrs, double *__dp) __THROW; +extern bool_t xdr_reference (XDR *__xdrs, caddr_t *__xpp, u_int __size, + xdrproc_t __proc) __THROW; +extern bool_t xdr_pointer (XDR *__xdrs, char **__objpp, + u_int __obj_size, xdrproc_t __xdr_obj) __THROW; +extern bool_t xdr_wrapstring (XDR *__xdrs, char **__cpp) __THROW; +extern u_long xdr_sizeof (xdrproc_t, void *) __THROW; + +/* + * Common opaque bytes objects used by many rpc protocols; + * declared here due to commonality. + */ +#define MAX_NETOBJ_SZ 1024 +struct netobj +{ + u_int n_len; + char *n_bytes; +}; +typedef struct netobj netobj; +extern bool_t xdr_netobj (XDR *__xdrs, struct netobj *__np) __THROW; + +/* + * These are the public routines for the various implementations of + * xdr streams. + */ + +/* XDR using memory buffers */ +extern void xdrmem_create (XDR *__xdrs, __const caddr_t __addr, + u_int __size, enum xdr_op __xop) __THROW; + +/* XDR using stdio library */ +extern void xdrstdio_create (XDR *__xdrs, FILE *__file, enum xdr_op __xop) + __THROW; + +/* XDR pseudo records for tcp */ +extern void xdrrec_create (XDR *__xdrs, u_int __sendsize, + u_int __recvsize, caddr_t __tcp_handle, + int (*__readit) (char *, char *, int), + int (*__writeit) (char *, char *, int)) __THROW; + +/* make end of xdr record */ +extern bool_t xdrrec_endofrecord (XDR *__xdrs, bool_t __sendnow) __THROW; + +/* move to beginning of next record */ +extern bool_t xdrrec_skiprecord (XDR *__xdrs) __THROW; + +/* true if no more input */ +extern bool_t xdrrec_eof (XDR *__xdrs) __THROW; + +/* free memory buffers for xdr */ +extern void xdr_free (xdrproc_t __proc, char *__objp) __THROW; + +__END_DECLS + +#endif /* rpc/xdr.h */ diff --git a/source/cluster/wham/src-M/xdrf/xdr_array.c b/source/cluster/wham/src-M/xdrf/xdr_array.c new file mode 100644 index 0000000..836405c --- /dev/null +++ b/source/cluster/wham/src-M/xdrf/xdr_array.c @@ -0,0 +1,174 @@ +# define INTUSE(name) name +# define INTDEF(name) +/* @(#)xdr_array.c 2.1 88/07/29 4.0 RPCSRC */ +/* + * Sun RPC is a product of Sun Microsystems, Inc. and is provided for + * unrestricted use provided that this legend is included on all tape + * media and as a part of the software program in whole or part. Users + * may copy or modify Sun RPC without charge, but are not authorized + * to license or distribute it to anyone else except as part of a product or + * program developed by the user. + * + * SUN RPC IS PROVIDED AS IS WITH NO WARRANTIES OF ANY KIND INCLUDING THE + * WARRANTIES OF DESIGN, MERCHANTIBILITY AND FITNESS FOR A PARTICULAR + * PURPOSE, OR ARISING FROM A COURSE OF DEALING, USAGE OR TRADE PRACTICE. + * + * Sun RPC is provided with no support and without any obligation on the + * part of Sun Microsystems, Inc. to assist in its use, correction, + * modification or enhancement. + * + * SUN MICROSYSTEMS, INC. SHALL HAVE NO LIABILITY WITH RESPECT TO THE + * INFRINGEMENT OF COPYRIGHTS, TRADE SECRETS OR ANY PATENTS BY SUN RPC + * OR ANY PART THEREOF. + * + * In no event will Sun Microsystems, Inc. be liable for any lost revenue + * or profits or other special, indirect and consequential damages, even if + * Sun has been advised of the possibility of such damages. + * + * Sun Microsystems, Inc. + * 2550 Garcia Avenue + * Mountain View, California 94043 + */ +#if !defined(lint) && defined(SCCSIDS) +static char sccsid[] = "@(#)xdr_array.c 1.10 87/08/11 Copyr 1984 Sun Micro"; +#endif + +/* + * xdr_array.c, Generic XDR routines implementation. + * + * Copyright (C) 1984, Sun Microsystems, Inc. + * + * These are the "non-trivial" xdr primitives used to serialize and de-serialize + * arrays. See xdr.h for more info on the interface to xdr. + */ + +#include +#include +#include "types.h" +#include "xdr.h" +#include +#include + +#ifdef USE_IN_LIBIO +# include +#endif + +#define LASTUNSIGNED ((u_int)0-1) + + +/* + * XDR an array of arbitrary elements + * *addrp is a pointer to the array, *sizep is the number of elements. + * If addrp is NULL (*sizep * elsize) bytes are allocated. + * elsize is the size (in bytes) of each element, and elproc is the + * xdr procedure to call to handle each element of the array. + */ +bool_t +xdr_array (xdrs, addrp, sizep, maxsize, elsize, elproc) + XDR *xdrs; + caddr_t *addrp; /* array pointer */ + u_int *sizep; /* number of elements */ + u_int maxsize; /* max numberof elements */ + u_int elsize; /* size in bytes of each element */ + xdrproc_t elproc; /* xdr routine to handle each element */ +{ + u_int i; + caddr_t target = *addrp; + u_int c; /* the actual element count */ + bool_t stat = TRUE; + u_int nodesize; + + /* like strings, arrays are really counted arrays */ + if (!INTUSE(xdr_u_int) (xdrs, sizep)) + { + return FALSE; + } + c = *sizep; + /* + * XXX: Let the overflow possibly happen with XDR_FREE because mem_free() + * doesn't actually use its second argument anyway. + */ + if ((c > maxsize || c > UINT_MAX / elsize) && (xdrs->x_op != XDR_FREE)) + { + return FALSE; + } + nodesize = c * elsize; + + /* + * if we are deserializing, we may need to allocate an array. + * We also save time by checking for a null array if we are freeing. + */ + if (target == NULL) + switch (xdrs->x_op) + { + case XDR_DECODE: + if (c == 0) + return TRUE; + *addrp = target = mem_alloc (nodesize); + if (target == NULL) + { + fprintf (stderr, "%s", "xdr_array: out of memory\n"); + return FALSE; + } + __bzero (target, nodesize); + break; + + case XDR_FREE: + return TRUE; + default: + break; + } + + /* + * now we xdr each element of array + */ + for (i = 0; (i < c) && stat; i++) + { + stat = (*elproc) (xdrs, target, LASTUNSIGNED); + target += elsize; + } + + /* + * the array may need freeing + */ + if (xdrs->x_op == XDR_FREE) + { + mem_free (*addrp, nodesize); + *addrp = NULL; + } + return stat; +} +INTDEF(xdr_array) + +/* + * xdr_vector(): + * + * XDR a fixed length array. Unlike variable-length arrays, + * the storage of fixed length arrays is static and unfreeable. + * > basep: base of the array + * > size: size of the array + * > elemsize: size of each element + * > xdr_elem: routine to XDR each element + */ +bool_t +xdr_vector (xdrs, basep, nelem, elemsize, xdr_elem) + XDR *xdrs; + char *basep; + u_int nelem; + u_int elemsize; + xdrproc_t xdr_elem; +{ + u_int i; + char *elptr; + + elptr = basep; + for (i = 0; i < nelem; i++) + { + if (!(*xdr_elem) (xdrs, elptr, LASTUNSIGNED)) + { + return FALSE; + } + elptr += elemsize; + } + return TRUE; +} diff --git a/source/cluster/wham/src-M/xdrf/xdr_float.c b/source/cluster/wham/src-M/xdrf/xdr_float.c new file mode 100644 index 0000000..15d3c88 --- /dev/null +++ b/source/cluster/wham/src-M/xdrf/xdr_float.c @@ -0,0 +1,307 @@ +/* @(#)xdr_float.c 2.1 88/07/29 4.0 RPCSRC */ +/* + * Sun RPC is a product of Sun Microsystems, Inc. and is provided for + * unrestricted use provided that this legend is included on all tape + * media and as a part of the software program in whole or part. Users + * may copy or modify Sun RPC without charge, but are not authorized + * to license or distribute it to anyone else except as part of a product or + * program developed by the user. + * + * SUN RPC IS PROVIDED AS IS WITH NO WARRANTIES OF ANY KIND INCLUDING THE + * WARRANTIES OF DESIGN, MERCHANTIBILITY AND FITNESS FOR A PARTICULAR + * PURPOSE, OR ARISING FROM A COURSE OF DEALING, USAGE OR TRADE PRACTICE. + * + * Sun RPC is provided with no support and without any obligation on the + * part of Sun Microsystems, Inc. to assist in its use, correction, + * modification or enhancement. + * + * SUN MICROSYSTEMS, INC. SHALL HAVE NO LIABILITY WITH RESPECT TO THE + * INFRINGEMENT OF COPYRIGHTS, TRADE SECRETS OR ANY PATENTS BY SUN RPC + * OR ANY PART THEREOF. + * + * In no event will Sun Microsystems, Inc. be liable for any lost revenue + * or profits or other special, indirect and consequential damages, even if + * Sun has been advised of the possibility of such damages. + * + * Sun Microsystems, Inc. + * 2550 Garcia Avenue + * Mountain View, California 94043 + */ +#if !defined(lint) && defined(SCCSIDS) +static char sccsid[] = "@(#)xdr_float.c 1.12 87/08/11 Copyr 1984 Sun Micro"; +#endif + +/* + * xdr_float.c, Generic XDR routines implementation. + * + * Copyright (C) 1984, Sun Microsystems, Inc. + * + * These are the "floating point" xdr routines used to (de)serialize + * most common data items. See xdr.h for more info on the interface to + * xdr. + */ + +#include +#include + +#include "types.h" +#include "xdr.h" + +/* + * NB: Not portable. + * This routine works on Suns (Sky / 68000's) and Vaxen. + */ + +#define LSW (__FLOAT_WORD_ORDER == __BIG_ENDIAN) + +#ifdef vax + +/* What IEEE single precision floating point looks like on a Vax */ +struct ieee_single { + unsigned int mantissa: 23; + unsigned int exp : 8; + unsigned int sign : 1; +}; + +/* Vax single precision floating point */ +struct vax_single { + unsigned int mantissa1 : 7; + unsigned int exp : 8; + unsigned int sign : 1; + unsigned int mantissa2 : 16; +}; + +#define VAX_SNG_BIAS 0x81 +#define IEEE_SNG_BIAS 0x7f + +static struct sgl_limits { + struct vax_single s; + struct ieee_single ieee; +} sgl_limits[2] = { + {{ 0x7f, 0xff, 0x0, 0xffff }, /* Max Vax */ + { 0x0, 0xff, 0x0 }}, /* Max IEEE */ + {{ 0x0, 0x0, 0x0, 0x0 }, /* Min Vax */ + { 0x0, 0x0, 0x0 }} /* Min IEEE */ +}; +#endif /* vax */ + +bool_t +xdr_float(xdrs, fp) + XDR *xdrs; + float *fp; +{ +#ifdef vax + struct ieee_single is; + struct vax_single vs, *vsp; + struct sgl_limits *lim; + int i; +#endif + switch (xdrs->x_op) { + + case XDR_ENCODE: +#ifdef vax + vs = *((struct vax_single *)fp); + for (i = 0, lim = sgl_limits; + i < sizeof(sgl_limits)/sizeof(struct sgl_limits); + i++, lim++) { + if ((vs.mantissa2 == lim->s.mantissa2) && + (vs.exp == lim->s.exp) && + (vs.mantissa1 == lim->s.mantissa1)) { + is = lim->ieee; + goto shipit; + } + } + is.exp = vs.exp - VAX_SNG_BIAS + IEEE_SNG_BIAS; + is.mantissa = (vs.mantissa1 << 16) | vs.mantissa2; + shipit: + is.sign = vs.sign; + return (XDR_PUTLONG(xdrs, (long *)&is)); +#else + if (sizeof(float) == sizeof(long)) + return (XDR_PUTLONG(xdrs, (long *)fp)); + else if (sizeof(float) == sizeof(int)) { + long tmp = *(int *)fp; + return (XDR_PUTLONG(xdrs, &tmp)); + } + break; +#endif + + case XDR_DECODE: +#ifdef vax + vsp = (struct vax_single *)fp; + if (!XDR_GETLONG(xdrs, (long *)&is)) + return (FALSE); + for (i = 0, lim = sgl_limits; + i < sizeof(sgl_limits)/sizeof(struct sgl_limits); + i++, lim++) { + if ((is.exp == lim->ieee.exp) && + (is.mantissa == lim->ieee.mantissa)) { + *vsp = lim->s; + goto doneit; + } + } + vsp->exp = is.exp - IEEE_SNG_BIAS + VAX_SNG_BIAS; + vsp->mantissa2 = is.mantissa; + vsp->mantissa1 = (is.mantissa >> 16); + doneit: + vsp->sign = is.sign; + return (TRUE); +#else + if (sizeof(float) == sizeof(long)) + return (XDR_GETLONG(xdrs, (long *)fp)); + else if (sizeof(float) == sizeof(int)) { + long tmp; + if (XDR_GETLONG(xdrs, &tmp)) { + *(int *)fp = tmp; + return (TRUE); + } + } + break; +#endif + + case XDR_FREE: + return (TRUE); + } + return (FALSE); +} + +/* + * This routine works on Suns (Sky / 68000's) and Vaxen. + */ + +#ifdef vax +/* What IEEE double precision floating point looks like on a Vax */ +struct ieee_double { + unsigned int mantissa1 : 20; + unsigned int exp : 11; + unsigned int sign : 1; + unsigned int mantissa2 : 32; +}; + +/* Vax double precision floating point */ +struct vax_double { + unsigned int mantissa1 : 7; + unsigned int exp : 8; + unsigned int sign : 1; + unsigned int mantissa2 : 16; + unsigned int mantissa3 : 16; + unsigned int mantissa4 : 16; +}; + +#define VAX_DBL_BIAS 0x81 +#define IEEE_DBL_BIAS 0x3ff +#define MASK(nbits) ((1 << nbits) - 1) + +static struct dbl_limits { + struct vax_double d; + struct ieee_double ieee; +} dbl_limits[2] = { + {{ 0x7f, 0xff, 0x0, 0xffff, 0xffff, 0xffff }, /* Max Vax */ + { 0x0, 0x7ff, 0x0, 0x0 }}, /* Max IEEE */ + {{ 0x0, 0x0, 0x0, 0x0, 0x0, 0x0}, /* Min Vax */ + { 0x0, 0x0, 0x0, 0x0 }} /* Min IEEE */ +}; + +#endif /* vax */ + + +bool_t +xdr_double(xdrs, dp) + XDR *xdrs; + double *dp; +{ +#ifdef vax + struct ieee_double id; + struct vax_double vd; + register struct dbl_limits *lim; + int i; +#endif + + switch (xdrs->x_op) { + + case XDR_ENCODE: +#ifdef vax + vd = *((struct vax_double *)dp); + for (i = 0, lim = dbl_limits; + i < sizeof(dbl_limits)/sizeof(struct dbl_limits); + i++, lim++) { + if ((vd.mantissa4 == lim->d.mantissa4) && + (vd.mantissa3 == lim->d.mantissa3) && + (vd.mantissa2 == lim->d.mantissa2) && + (vd.mantissa1 == lim->d.mantissa1) && + (vd.exp == lim->d.exp)) { + id = lim->ieee; + goto shipit; + } + } + id.exp = vd.exp - VAX_DBL_BIAS + IEEE_DBL_BIAS; + id.mantissa1 = (vd.mantissa1 << 13) | (vd.mantissa2 >> 3); + id.mantissa2 = ((vd.mantissa2 & MASK(3)) << 29) | + (vd.mantissa3 << 13) | + ((vd.mantissa4 >> 3) & MASK(13)); + shipit: + id.sign = vd.sign; + dp = (double *)&id; +#endif + if (2*sizeof(long) == sizeof(double)) { + long *lp = (long *)dp; + return (XDR_PUTLONG(xdrs, lp+!LSW) && + XDR_PUTLONG(xdrs, lp+LSW)); + } else if (2*sizeof(int) == sizeof(double)) { + int *ip = (int *)dp; + long tmp[2]; + tmp[0] = ip[!LSW]; + tmp[1] = ip[LSW]; + return (XDR_PUTLONG(xdrs, tmp) && + XDR_PUTLONG(xdrs, tmp+1)); + } + break; + + case XDR_DECODE: +#ifdef vax + lp = (long *)&id; + if (!XDR_GETLONG(xdrs, lp++) || !XDR_GETLONG(xdrs, lp)) + return (FALSE); + for (i = 0, lim = dbl_limits; + i < sizeof(dbl_limits)/sizeof(struct dbl_limits); + i++, lim++) { + if ((id.mantissa2 == lim->ieee.mantissa2) && + (id.mantissa1 == lim->ieee.mantissa1) && + (id.exp == lim->ieee.exp)) { + vd = lim->d; + goto doneit; + } + } + vd.exp = id.exp - IEEE_DBL_BIAS + VAX_DBL_BIAS; + vd.mantissa1 = (id.mantissa1 >> 13); + vd.mantissa2 = ((id.mantissa1 & MASK(13)) << 3) | + (id.mantissa2 >> 29); + vd.mantissa3 = (id.mantissa2 >> 13); + vd.mantissa4 = (id.mantissa2 << 3); + doneit: + vd.sign = id.sign; + *dp = *((double *)&vd); + return (TRUE); +#else + if (2*sizeof(long) == sizeof(double)) { + long *lp = (long *)dp; + return (XDR_GETLONG(xdrs, lp+!LSW) && + XDR_GETLONG(xdrs, lp+LSW)); + } else if (2*sizeof(int) == sizeof(double)) { + int *ip = (int *)dp; + long tmp[2]; + if (XDR_GETLONG(xdrs, tmp+!LSW) && + XDR_GETLONG(xdrs, tmp+LSW)) { + ip[0] = tmp[0]; + ip[1] = tmp[1]; + return (TRUE); + } + } + break; +#endif + + case XDR_FREE: + return (TRUE); + } + return (FALSE); +} diff --git a/source/cluster/wham/src-M/xdrf/xdr_stdio.c b/source/cluster/wham/src-M/xdrf/xdr_stdio.c new file mode 100644 index 0000000..12b1709 --- /dev/null +++ b/source/cluster/wham/src-M/xdrf/xdr_stdio.c @@ -0,0 +1,196 @@ +/* + * Sun RPC is a product of Sun Microsystems, Inc. and is provided for + * unrestricted use provided that this legend is included on all tape + * media and as a part of the software program in whole or part. Users + * may copy or modify Sun RPC without charge, but are not authorized + * to license or distribute it to anyone else except as part of a product or + * program developed by the user. + * + * SUN RPC IS PROVIDED AS IS WITH NO WARRANTIES OF ANY KIND INCLUDING THE + * WARRANTIES OF DESIGN, MERCHANTIBILITY AND FITNESS FOR A PARTICULAR + * PURPOSE, OR ARISING FROM A COURSE OF DEALING, USAGE OR TRADE PRACTICE. + * + * Sun RPC is provided with no support and without any obligation on the + * part of Sun Microsystems, Inc. to assist in its use, correction, + * modification or enhancement. + * + * SUN MICROSYSTEMS, INC. SHALL HAVE NO LIABILITY WITH RESPECT TO THE + * INFRINGEMENT OF COPYRIGHTS, TRADE SECRETS OR ANY PATENTS BY SUN RPC + * OR ANY PART THEREOF. + * + * In no event will Sun Microsystems, Inc. be liable for any lost revenue + * or profits or other special, indirect and consequential damages, even if + * Sun has been advised of the possibility of such damages. + * + * Sun Microsystems, Inc. + * 2550 Garcia Avenue + * Mountain View, California 94043 + */ + +/* + * xdr_stdio.c, XDR implementation on standard i/o file. + * + * Copyright (C) 1984, Sun Microsystems, Inc. + * + * This set of routines implements a XDR on a stdio stream. + * XDR_ENCODE serializes onto the stream, XDR_DECODE de-serializes + * from the stream. + */ + +#include "types.h" +#include +#include "xdr.h" + +#ifdef USE_IN_LIBIO +# include +# define fflush(s) INTUSE(_IO_fflush) (s) +# define fread(p, m, n, s) INTUSE(_IO_fread) (p, m, n, s) +# define ftell(s) INTUSE(_IO_ftell) (s) +# define fwrite(p, m, n, s) INTUSE(_IO_fwrite) (p, m, n, s) +#endif + +static bool_t xdrstdio_getlong (XDR *, long *); +static bool_t xdrstdio_putlong (XDR *, const long *); +static bool_t xdrstdio_getbytes (XDR *, caddr_t, u_int); +static bool_t xdrstdio_putbytes (XDR *, const char *, u_int); +static u_int xdrstdio_getpos (const XDR *); +static bool_t xdrstdio_setpos (XDR *, u_int); +static int32_t *xdrstdio_inline (XDR *, u_int); +static void xdrstdio_destroy (XDR *); +static bool_t xdrstdio_getint32 (XDR *, int32_t *); +static bool_t xdrstdio_putint32 (XDR *, const int32_t *); + +/* + * Ops vector for stdio type XDR + */ +static const struct xdr_ops xdrstdio_ops = +{ + xdrstdio_getlong, /* deserialize a long int */ + xdrstdio_putlong, /* serialize a long int */ + xdrstdio_getbytes, /* deserialize counted bytes */ + xdrstdio_putbytes, /* serialize counted bytes */ + xdrstdio_getpos, /* get offset in the stream */ + xdrstdio_setpos, /* set offset in the stream */ + xdrstdio_inline, /* prime stream for inline macros */ + xdrstdio_destroy, /* destroy stream */ + xdrstdio_getint32, /* deserialize a int */ + xdrstdio_putint32 /* serialize a int */ +}; + +/* + * Initialize a stdio xdr stream. + * Sets the xdr stream handle xdrs for use on the stream file. + * Operation flag is set to op. + */ +void +xdrstdio_create (XDR *xdrs, FILE *file, enum xdr_op op) +{ + xdrs->x_op = op; + /* We have to add the const since the `struct xdr_ops' in `struct XDR' + is not `const'. */ + xdrs->x_ops = (struct xdr_ops *) &xdrstdio_ops; + xdrs->x_private = (caddr_t) file; + xdrs->x_handy = 0; + xdrs->x_base = 0; +} + +/* + * Destroy a stdio xdr stream. + * Cleans up the xdr stream handle xdrs previously set up by xdrstdio_create. + */ +static void +xdrstdio_destroy (XDR *xdrs) +{ + (void) fflush ((FILE *) xdrs->x_private); + /* xx should we close the file ?? */ +}; + +static bool_t +xdrstdio_getlong (XDR *xdrs, long *lp) +{ + u_int32_t mycopy; + + if (fread ((caddr_t) &mycopy, 4, 1, (FILE *) xdrs->x_private) != 1) + return FALSE; + *lp = (long) ntohl (mycopy); + return TRUE; +} + +static bool_t +xdrstdio_putlong (XDR *xdrs, const long *lp) +{ + int32_t mycopy = htonl ((u_int32_t) *lp); + + if (fwrite ((caddr_t) &mycopy, 4, 1, (FILE *) xdrs->x_private) != 1) + return FALSE; + return TRUE; +} + +static bool_t +xdrstdio_getbytes (XDR *xdrs, const caddr_t addr, u_int len) +{ + if ((len != 0) && (fread (addr, (int) len, 1, + (FILE *) xdrs->x_private) != 1)) + return FALSE; + return TRUE; +} + +static bool_t +xdrstdio_putbytes (XDR *xdrs, const char *addr, u_int len) +{ + if ((len != 0) && (fwrite (addr, (int) len, 1, + (FILE *) xdrs->x_private) != 1)) + return FALSE; + return TRUE; +} + +static u_int +xdrstdio_getpos (const XDR *xdrs) +{ + return (u_int) ftell ((FILE *) xdrs->x_private); +} + +static bool_t +xdrstdio_setpos (XDR *xdrs, u_int pos) +{ + return fseek ((FILE *) xdrs->x_private, (long) pos, 0) < 0 ? FALSE : TRUE; +} + +static int32_t * +xdrstdio_inline (XDR *xdrs, u_int len) +{ + /* + * Must do some work to implement this: must insure + * enough data in the underlying stdio buffer, + * that the buffer is aligned so that we can indirect through a + * long *, and stuff this pointer in xdrs->x_buf. Doing + * a fread or fwrite to a scratch buffer would defeat + * most of the gains to be had here and require storage + * management on this buffer, so we don't do this. + */ + return NULL; +} + +static bool_t +xdrstdio_getint32 (XDR *xdrs, int32_t *ip) +{ + int32_t mycopy; + + if (fread ((caddr_t) &mycopy, 4, 1, (FILE *) xdrs->x_private) != 1) + return FALSE; + *ip = ntohl (mycopy); + return TRUE; +} + +static bool_t +xdrstdio_putint32 (XDR *xdrs, const int32_t *ip) +{ + int32_t mycopy = htonl (*ip); + + ip = &mycopy; + if (fwrite ((caddr_t) ip, 4, 1, (FILE *) xdrs->x_private) != 1) + return FALSE; + return TRUE; +} + +/* libc_hidden_def (xdrstdio_create) */ diff --git a/source/cluster/wham/src-M/xdrf/xdrf.h b/source/cluster/wham/src-M/xdrf/xdrf.h new file mode 100644 index 0000000..dedf5a2 --- /dev/null +++ b/source/cluster/wham/src-M/xdrf/xdrf.h @@ -0,0 +1,10 @@ +/*_________________________________________________________________ + | + | xdrf.h - include file for C routines that want to use the + | functions below. +*/ + +int xdropen(XDR *xdrs, const char *filename, const char *type); +int xdrclose(XDR *xdrs) ; +int xdr3dfcoord(XDR *xdrs, float *fp, int *size, float *precision) ; + diff --git a/source/unres/src_CSA/COMMON.MINIM b/source/unres/src_CSA/COMMON.MINIM index 7845d42..e44f9cd 100644 --- a/source/unres/src_CSA/COMMON.MINIM +++ b/source/unres/src_CSA/COMMON.MINIM @@ -1,4 +1,5 @@ double precision tolf,rtolf - integer maxfun,maxmin,minfun,minmin - common /minimm/ tolf,rtolf,maxfun,maxmin, - & minfun,minmin + integer maxfun,maxmin,minfun,minmin, + & print_min_ini,print_min_stat,print_min_res + common /minimm/ tolf,rtolf,maxfun,maxmin,minfun,minmin, + & print_min_ini,print_min_stat,print_min_res diff --git a/source/unres/src_CSA/Makefile b/source/unres/src_CSA/Makefile index 97699a6..3de5496 120000 --- a/source/unres/src_CSA/Makefile +++ b/source/unres/src_CSA/Makefile @@ -1 +1 @@ -Makefile_CASP3 \ No newline at end of file +Makefile-single_4P \ No newline at end of file diff --git a/source/unres/src_CSA/Makefile-single_4P b/source/unres/src_CSA/Makefile-single_4P new file mode 100644 index 0000000..b521426 --- /dev/null +++ b/source/unres/src_CSA/Makefile-single_4P @@ -0,0 +1,91 @@ +CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DUNRES \ + -DSPLITELE -DAMD64 -DLANG0 -DPROCOR \ + -DCRYST_BOND -DCRYST_THETA -DCRYST_SC + +FC= ifort + +OPT = -O3 -ip -w + +FFLAGS = -c ${OPT} +FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include +FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include +FFLAGS3 = -c -w -O3 -mp +FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include + + +BIN = ../../../bin/unres/CSA/unres_csa_ifort_single-1.2.7p1.exe +LIBS = + +ARCH = LINUX +PP = /lib/cpp -P + + +all: unres + +.SUFFIXES: .F +.F.o: + ${FC} ${FFLAGS} ${CPPFLAGS} $*.F + + +object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ + matmult.o readrtns_csa.o parmread.o \ + pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ + cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ + gradient_p.o minimize_p.o sumsld.o \ + cored.o rmdd.o geomout_min.o readpdb.o \ + intcartderiv.o \ + MP.o printmat.o convert.o int_to_cart.o \ + dfa.o \ + together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ + indexx.o prng_32.o contact.o gen_rand_conf.o \ + sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ + distfit.o banach.o TMscore_subroutine.o minim_mult.o + +unres: ${object} +# cc -o compinfo compinfo.c +# ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} + + +clean: + /bin/rm *.o + +chainbuild.o: chainbuild.F + ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F + +matmult.o: matmult.f + ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f + +parmread.o : parmread.F + ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F + +intcor.o : intcor.f + ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f + +cartder.o : cartder.F + ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F + +readpdb.o : readpdb.F + ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F + +sumsld.o : sumsld.f + ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f + +cored.o : cored.f + ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f + +rmdd.o : rmdd.f + ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f + +energy_p_new_barrier.o : energy_p_new_barrier.F + ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F + +gradient_p.o : gradient_p.F + ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F + +dfa.o : dfa.F + ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F + + + diff --git a/source/unres/src_CSA/Makefile_4P b/source/unres/src_CSA/Makefile_4P index 58f015e..915eec2 100644 --- a/source/unres/src_CSA/Makefile_4P +++ b/source/unres/src_CSA/Makefile_4P @@ -1,7 +1,6 @@ CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 \ + -DSPLITELE -DAMD64 -DLANG0 -DPROCOR \ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DCRYST_TOR # -DPROCOR # -DTSCSC #-DTIMING \ diff --git a/source/unres/src_CSA/bank.F b/source/unres/src_CSA/bank.F index 38723ba..fc365e3 100644 --- a/source/unres/src_CSA/bank.F +++ b/source/unres/src_CSA/bank.F @@ -1,3 +1,4 @@ +#ifdef MPI cc--------------------------------- subroutine refresh_bank(ntrial) implicit real*8 (a-h,o-z) @@ -1349,3 +1350,4 @@ c------------------------------------------------ call flush(iout) return end +#endif diff --git a/source/unres/src_CSA/minim_jlee.F b/source/unres/src_CSA/minim_jlee.F index f1e00be..2b53f11 100644 --- a/source/unres/src_CSA/minim_jlee.F +++ b/source/unres/src_CSA/minim_jlee.F @@ -1,3 +1,4 @@ +#ifdef MPI subroutine minim_jlee c controls minimization and sorting routines implicit real*8 (a-h,o-z) @@ -375,6 +376,16 @@ cd call enerprint(energia(0)) * i4,' # of gradient calls ',i4,10x) 975 format (' energy ',1p,e12.4,' scaled gradient ',e11.3,32x) end +#else + subroutine minim_jlee +c controls minimization and sorting routines + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.IOUNITS' + write (iout,*) "Unsupported option for serial version" + return + end +#endif logical function check_var(var,info) implicit real*8 (a-h,o-z) diff --git a/source/unres/src_CSA/minim_mult.F b/source/unres/src_CSA/minim_mult.F index 835ea90..0af0b3b 100644 --- a/source/unres/src_CSA/minim_mult.F +++ b/source/unres/src_CSA/minim_mult.F @@ -1,3 +1,4 @@ +#ifdef MPI subroutine minim_mcmf implicit real*8 (a-h,o-z) include 'DIMENSIONS' @@ -118,3 +119,13 @@ c print *,indx(2),indx(5) return end +#else + subroutine minim_mcmf + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.IOUNITS' + write (iout,*) "Unsupported option for serial version" + return + end +#endif + diff --git a/source/unres/src_CSA/minimize_p.F b/source/unres/src_CSA/minimize_p.F index 5252faa..876db34 100644 --- a/source/unres/src_CSA/minimize_p.F +++ b/source/unres/src_CSA/minimize_p.F @@ -44,14 +44,14 @@ c DO WHILE (NOT_DONE) * controls output iv(19)=2 * selects output unit -c iv(21)=iout - iv(21)=iout + iv(21)=0 + if (print_min_ini+print_min_stat+print_min_res.gt.0) iv(21)=iout * 1 means to print out result - iv(22)=1 + iv(22)=print_min_res * 1 means to print out summary stats - iv(23)=1 + iv(23)=print_min_stat * 1 means to print initial x and d - iv(24)=1 + iv(24)=print_min_ini * min val for v(radfac) default is 0.1 v(24)=0.1D0 * max val for v(radfac) default is 4.0 @@ -435,14 +435,14 @@ c common /przechowalnia/ v * controls output iv(19)=2 * selects output unit - iv(21)=iout -c iv(21)=0 + iv(21)=0 + if (print_min_ini+print_min_stat+print_min_res.gt.0) iv(21)=iout * 1 means to print out result - iv(22)=1 + iv(22)=print_min_res * 1 means to print out summary stats - iv(23)=1 + iv(23)=print_min_stat * 1 means to print initial x and d - iv(24)=1 + iv(24)=print_min_ini * min val for v(radfac) default is 0.1 v(24)=0.1D0 * max val for v(radfac) default is 4.0 diff --git a/source/unres/src_CSA/newconf.F b/source/unres/src_CSA/newconf.F new file mode 100644 index 0000000..df93149 --- /dev/null +++ b/source/unres/src_CSA/newconf.F @@ -0,0 +1,2456 @@ +#ifdef MPI +ccccccccccccccccccccccccccccccccccccccccccccccccc +ccccccccccccccccccccccccccccccccccccccccccccccccc + subroutine make_var(n,idum,iter_csa) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.IOUNITS' + include 'COMMON.CSA' + include 'COMMON.BANK' + include 'COMMON.CHAIN' + include 'COMMON.INTERACT' + include 'COMMON.HAIRPIN' + include 'COMMON.VAR' + include 'COMMON.DISTFIT' + include 'COMMON.GEO' + include 'COMMON.CONTROL' + logical nicht_getan,nicht_getan1,fail,lfound + integer nharp,iharp(4,maxres/3),nconf_harp + integer iisucc(mxio) + logical ifused(mxio) + integer nhx_seed(max_seed),ihx_seed(4,maxres/3,max_seed) + integer nhx_use(max_seed),ihx_use(0:4,maxres/3,max_seed) + integer nlx_seed(max_seed),ilx_seed(2,maxres/3,max_seed), + & nlx_use(max_seed),ilx_use(maxres/3,max_seed) + real ran1,ran2 + + write (iout,*) 'make_var : nseed=',nseed,'ntry=',n + index=0 + +c----------------------------------------- + if (n7.gt.0.or.n8.gt.0.or.n9.gt.0.or.n14.gt.0.or.n15.gt.0 + & .or.n16.gt.0.or.n17.gt.0.or.n18.gt.0) + & call select_frag(n7frag,n8frag,n14frag, + & n15frag,nbefrag,iter_csa) + +c--------------------------------------------------- +c N18 - random perturbation of one phi(=gamma) angle in a loop +c + IF (n18.gt.0) THEN + nlx_tot=0 + do iters=1,nseed + i1=is(iters) + nlx_seed(iters)=0 + do i2=1,n14frag + if (lvar_frag(i2,1).eq.i1) then + nlx_seed(iters)=nlx_seed(iters)+5 + ilx_seed(1,nlx_seed(iters),iters)=lvar_frag(i2,2) + ilx_seed(2,nlx_seed(iters),iters)=lvar_frag(i2,3) + ilx_use(nlx_seed(iters),iters)=5 + endif + enddo + nlx_use(iters)=nlx_seed(iters) + nlx_tot=nlx_tot+nlx_seed(iters) + enddo + + if (nlx_tot .ge. n18*nseed) then + ntot_gen=n18*nseed + else + ntot_gen=(nlx_tot/nseed)*nseed + endif + + ngen=0 + do while (ngen.lt.ntot_gen) + do iters=1,nseed + iseed=is(iters) + if (nlx_use(iters).gt.0) then + nicht_getan=.true. + do while (nicht_getan) + iih=iran_num(1,nlx_seed(iters)) + if (ilx_use(iih,iters).gt.0) then + nicht_getan=.false. + ilx_use(iih,iters)=ilx_use(iih,iters)-1 + nlx_use(iters)=nlx_use(iters)-1 + endif + enddo + ngen=ngen+1 + index=index+1 + movenx(index)=18 + parent(1,index)=iseed + parent(2,index)=0 + + + if (vdisulf) then + nss_in(index)=bvar_nss(iseed) + do ij=1,nss_in(index) + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + enddo + endif + + + do k=1,numch + do j=2,nres-1 + do i=1,4 + dihang_in(i,j,k,index)=bvar(i,j,k,iseed) + enddo + enddo + enddo + + jr=iran_num(ilx_seed(1,iih,iters),ilx_seed(2,iih,iters)) + d=ran_number(-pi,pi) + dihang_in(2,jr-2,1,index)=pinorm(dihang_in(2,jr-2,1,index)+d) + + + if (ngen.eq.ntot_gen) goto 145 + endif + enddo + enddo + 145 continue + + ENDIF + + +c----------------------------------------- +c N17 : zip a beta in a seed by forcing one additional p-p contact +c + IF (n17.gt.0) THEN + nhx_tot=0 + do iters=1,nseed + i1=is(iters) + nhx_seed(iters)=0 + nhx_use(iters)=0 + do i2=1,nbefrag + if (avar_frag(i2,1).eq.i1) then + nhx_seed(iters)=nhx_seed(iters)+1 + ihx_use(2,nhx_seed(iters),iters)=1 + if (avar_frag(i2,5)-avar_frag(i2,3).le.3.and. + & avar_frag(i2,2).gt.1.and.avar_frag(i2,4).lt.nres) then + ihx_seed(1,nhx_seed(iters),iters)=avar_frag(i2,2)-1 + ihx_seed(2,nhx_seed(iters),iters)=avar_frag(i2,4)+1 + ihx_use(0,nhx_seed(iters),iters)=1 + ihx_use(1,nhx_seed(iters),iters)=0 + nhx_use(iters)=nhx_use(iters)+1 + else + if (avar_frag(i2,4).gt.avar_frag(i2,5)) then + if (avar_frag(i2,2).gt.1.and. + & avar_frag(i2,4).lt.nres) then + ihx_seed(1,nhx_seed(iters),iters)=avar_frag(i2,2)-1 + ihx_seed(2,nhx_seed(iters),iters)=avar_frag(i2,4)+1 + ihx_use(0,nhx_seed(iters),iters)=1 + ihx_use(1,nhx_seed(iters),iters)=0 + nhx_use(iters)=nhx_use(iters)+1 + endif + if (avar_frag(i2,3).lt.nres.and. + & avar_frag(i2,5).gt.1) then + ihx_seed(1,nhx_seed(iters),iters)=avar_frag(i2,3)+1 + ihx_seed(2,nhx_seed(iters),iters)=avar_frag(i2,5)-1 + ihx_use(0,nhx_seed(iters),iters)= + & ihx_use(0,nhx_seed(iters),iters)+1 + ihx_use(2,nhx_seed(iters),iters)=0 + nhx_use(iters)=nhx_use(iters)+1 + endif + else + if (avar_frag(i2,2).gt.1.and. + & avar_frag(i2,4).gt.1) then + ihx_seed(1,nhx_seed(iters),iters)=avar_frag(i2,2)-1 + ihx_seed(2,nhx_seed(iters),iters)=avar_frag(i2,4)-1 + ihx_use(0,nhx_seed(iters),iters)=1 + ihx_use(1,nhx_seed(iters),iters)=0 + nhx_use(iters)=nhx_use(iters)+1 + endif + if (avar_frag(i2,3).lt.nres.and. + & avar_frag(i2,5).lt.nres) then + ihx_seed(1,nhx_seed(iters),iters)=avar_frag(i2,3)+1 + ihx_seed(2,nhx_seed(iters),iters)=avar_frag(i2,5)+1 + ihx_use(0,nhx_seed(iters),iters)= + & ihx_use(0,nhx_seed(iters),iters)+1 + ihx_use(2,nhx_seed(iters),iters)=0 + nhx_use(iters)=nhx_use(iters)+1 + endif + endif + endif + endif + enddo + + nhx_tot=nhx_tot+nhx_use(iters) +cd write (iout,*) "debug N17",iters,nhx_seed(iters), +cd & nhx_use(iters),nhx_tot + enddo + + if (nhx_tot .ge. n17*nseed) then + ntot_gen=n17*nseed + else if (nhx_tot .ge. nseed) then + ntot_gen=(nhx_tot/nseed)*nseed + else + ntot_gen=nhx_tot + endif +cd write (iout,*) "debug N17==",ntot_gen,nhx_tot,nseed + + ngen=0 + do while (ngen.lt.ntot_gen) + do iters=1,nseed + iseed=is(iters) + if (nhx_use(iters).gt.0) then +cd write (iout,*) "debug N17",nhx_use(iters),ngen,ntot_gen +cd write (iout,*) "debugN17^", +cd & (ihx_use(0,k,iters),k=1,nhx_use(iters)) + nicht_getan=.true. + do while (nicht_getan) + iih=iran_num(1,nhx_seed(iters)) +cd write (iout,*) "debugN17^",iih + if (ihx_use(0,iih,iters).gt.0) then + iim=iran_num(1,2) +cd write (iout,*) "debugN17=",iih,nhx_seed(iters) +cd write (iout,*) "debugN17-",iim,'##', +cd & (ihx_use(k,iih,iters),k=0,2) +cd call flush(iout) + do while (ihx_use(iim,iih,iters).eq.1) + iim=iran_num(1,2) +cd write (iout,*) "debugN17-",iim,'##', +cd & (ihx_use(k,iih,iters),k=0,2) +cd call flush(iout) + enddo + nicht_getan=.false. + ihx_use(iim,iih,iters)=1 + ihx_use(0,iih,iters)=ihx_use(0,iih,iters)-1 + nhx_use(iters)=nhx_use(iters)-1 + endif + enddo + ngen=ngen+1 + index=index+1 + movenx(index)=17 + parent(1,index)=iseed + parent(2,index)=0 + + if (vdisulf) then + nss_in(index)=bvar_nss(iseed) + do ij=1,nss_in(index) + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + enddo + endif + + do k=1,numch + do j=2,nres-1 + do i=1,4 + dihang_in(i,j,k,index)=bvar(i,j,k,iseed) + enddo + enddo + enddo + + if (iim.eq.1) then + idata(1,index)=ihx_seed(1,iih,iters) + idata(2,index)=ihx_seed(2,iih,iters) + else + idata(1,index)=ihx_seed(3,iih,iters) + idata(2,index)=ihx_seed(4,iih,iters) + endif + + if (ngen.eq.ntot_gen) goto 115 + endif + enddo + enddo + 115 continue + write (iout,*) "N17",n17," ngen/nseed",ngen/nseed, + & ngen,nseed + + + ENDIF +c----------------------------------------- +c N16 : slide non local beta in a seed by +/- 1 or +/- 2 +c + IF (n16.gt.0) THEN + nhx_tot=0 + do iters=1,nseed + i1=is(iters) + nhx_seed(iters)=0 + do i2=1,n7frag + if (bvar_frag(i2,1).eq.i1) then + nhx_seed(iters)=nhx_seed(iters)+1 + ihx_seed(1,nhx_seed(iters),iters)=bvar_frag(i2,3) + ihx_seed(2,nhx_seed(iters),iters)=bvar_frag(i2,4) + ihx_seed(3,nhx_seed(iters),iters)=bvar_frag(i2,5) + ihx_seed(4,nhx_seed(iters),iters)=bvar_frag(i2,6) + ihx_use(0,nhx_seed(iters),iters)=4 + do i3=1,4 + ihx_use(i3,nhx_seed(iters),iters)=0 + enddo + endif + enddo + nhx_use(iters)=4*nhx_seed(iters) + nhx_tot=nhx_tot+nhx_seed(iters) +cd write (iout,*) "debug N16",iters,nhx_seed(iters) + enddo + + if (4*nhx_tot .ge. n16*nseed) then + ntot_gen=n16*nseed + else if (4*nhx_tot .ge. nseed) then + ntot_gen=(4*nhx_tot/nseed)*nseed + else + ntot_gen=4*nhx_tot + endif + write (iout,*) "debug N16",ntot_gen,4*nhx_tot,nseed + + ngen=0 + do while (ngen.lt.ntot_gen) + do iters=1,nseed + iseed=is(iters) + if (nhx_use(iters).gt.0) then + nicht_getan=.true. + do while (nicht_getan) + iih=iran_num(1,nhx_seed(iters)) + if (ihx_use(0,iih,iters).gt.0) then + iim=iran_num(1,4) + do while (ihx_use(iim,iih,iters).eq.1) +cd write (iout,*) iim, +cd & ihx_use(0,iih,iters),ihx_use(iim,iih,iters) + iim=iran_num(1,4) + enddo + nicht_getan=.false. + ihx_use(iim,iih,iters)=1 + ihx_use(0,iih,iters)=ihx_use(0,iih,iters)-1 + nhx_use(iters)=nhx_use(iters)-1 + endif + enddo + ngen=ngen+1 + index=index+1 + movenx(index)=16 + parent(1,index)=iseed + parent(2,index)=0 + + if (vdisulf) then + nss_in(index)=bvar_nss(iseed) + do ij=1,nss_in(index) + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + enddo + endif + + do k=1,numch + do j=2,nres-1 + do i=1,4 + dihang_in(i,j,k,index)=bvar(i,j,k,iseed) + enddo + enddo + enddo + + do i=1,4 + idata(i,index)=ihx_seed(i,iih,iters) + enddo + idata(5,index)=iim + + if (ngen.eq.ntot_gen) goto 116 + endif + enddo + enddo + 116 continue + write (iout,*) "N16",n16," ngen/nseed",ngen/nseed, + & ngen,nseed + ENDIF +c----------------------------------------- +c N15 : copy two 2nd structure elements from 1 or 2 conf. in bank to a seed +c + IF (n15.gt.0) THEN + + do iters=1,nseed + iseed=is(iters) + do i=1,mxio + ifused(i)=.false. + enddo + + do idummy=1,n15 + iter=0 + 84 continue + + iran=0 + iif=iran_num(1,n15frag) + do while( (ifused(iif) .or. svar_frag(iif,1).eq.iseed) .and. + & iran.le.mxio ) + iif=iran_num(1,n15frag) + iran=iran+1 + enddo + if(iran.ge.mxio) goto 811 + + iran=0 + iig=iran_num(1,n15frag) + do while( (ifused(iig) .or. svar_frag(iig,1).eq.iseed .or. + & .not.(svar_frag(iif,3).lt.svar_frag(iig,2).or. + & svar_frag(iig,3).lt.svar_frag(iif,2)) ) .and. + & iran.le.mxio ) + iig=iran_num(1,n15frag) + iran=iran+1 + enddo + if(iran.ge.mxio) goto 811 + + index=index+1 + movenx(index)=15 + parent(1,index)=iseed + parent(2,index)=svar_frag(iif,1) + parent(3,index)=svar_frag(iig,1) + + + if (vdisulf) then + nss_in(index)=bvar_nss(iseed) + do ij=1,nss_in(index) + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + enddo + endif + + ifused(iif)=.true. + ifused(iig)=.true. + call newconf_copy(idum,dihang_in(1,1,1,index), + & svar_frag(iif,1),svar_frag(iif,2),svar_frag(iif,3)) + + do j=svar_frag(iig,2),svar_frag(iig,3) + do i=1,4 + dihang_in(i,j,1,index)=bvar(i,j,1,svar_frag(iig,1)) + enddo + enddo + + + if(iter.lt.10) then + call check_old(icheck,index) + if(icheck.eq.1) then + index=index-1 + ifused(iif)=.false. + goto 84 + endif + endif + + 811 continue + enddo + enddo + ENDIF + +c----------------------------------------- +c N14 local_move (Maurizio) for loops in a seed +c + IF (n14.gt.0) THEN + nlx_tot=0 + do iters=1,nseed + i1=is(iters) + nlx_seed(iters)=0 + do i2=1,n14frag + if (lvar_frag(i2,1).eq.i1) then + nlx_seed(iters)=nlx_seed(iters)+3 + ilx_seed(1,nlx_seed(iters),iters)=lvar_frag(i2,2) + ilx_seed(2,nlx_seed(iters),iters)=lvar_frag(i2,3) + ilx_use(nlx_seed(iters),iters)=3 + endif + enddo + nlx_use(iters)=nlx_seed(iters) + nlx_tot=nlx_tot+nlx_seed(iters) +cd write (iout,*) "debug N14",iters,nlx_seed(iters) + enddo + + if (nlx_tot .ge. n14*nseed) then + ntot_gen=n14*nseed + else + ntot_gen=(nlx_tot/nseed)*nseed + endif +cd write (iout,*) "debug N14",ntot_gen,n14frag,nseed + + ngen=0 + do while (ngen.lt.ntot_gen) + do iters=1,nseed + iseed=is(iters) + if (nlx_use(iters).gt.0) then + nicht_getan=.true. + do while (nicht_getan) + iih=iran_num(1,nlx_seed(iters)) + if (ilx_use(iih,iters).gt.0) then + nicht_getan=.false. + ilx_use(iih,iters)=ilx_use(iih,iters)-1 + nlx_use(iters)=nlx_use(iters)-1 + endif + enddo + ngen=ngen+1 + index=index+1 + movenx(index)=14 + parent(1,index)=iseed + parent(2,index)=0 + + idata(1,index)=ilx_seed(1,iih,iters) + idata(2,index)=ilx_seed(2,iih,iters) + + + if (vdisulf) then + nss_in(index)=bvar_nss(iseed) + do ij=1,nss_in(index) + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + enddo + endif + + + do k=1,numch + do j=2,nres-1 + do i=1,4 + dihang_in(i,j,k,index)=bvar(i,j,k,iseed) + enddo + enddo + enddo + + if (ngen.eq.ntot_gen) goto 131 + endif + enddo + enddo + 131 continue +cd write (iout,*) "N14",n14," ngen/nseed",ngen/nseed, +cd & ngen,nseed + + ENDIF +c----------------------------------------- +c N9 : shift a helix in a seed +c + IF (n9.gt.0) THEN + nhx_tot=0 + do iters=1,nseed + i1=is(iters) + nhx_seed(iters)=0 + do i2=1,n8frag + if (hvar_frag(i2,1).eq.i1) then + nhx_seed(iters)=nhx_seed(iters)+1 + ihx_seed(1,nhx_seed(iters),iters)=hvar_frag(i2,2) + ihx_seed(2,nhx_seed(iters),iters)=hvar_frag(i2,3) + ihx_use(0,nhx_seed(iters),iters)=4 + do i3=1,4 + ihx_use(i3,nhx_seed(iters),iters)=0 + enddo + endif + enddo + nhx_use(iters)=4*nhx_seed(iters) + nhx_tot=nhx_tot+nhx_seed(iters) +cd write (iout,*) "debug N9",iters,nhx_seed(iters) + enddo + + if (4*nhx_tot .ge. n9*nseed) then + ntot_gen=n9*nseed + else + ntot_gen=(4*nhx_tot/nseed)*nseed + endif +cd write (iout,*) "debug N9",ntot_gen,n8frag,nseed + + ngen=0 + do while (ngen.lt.ntot_gen) + do iters=1,nseed + iseed=is(iters) + if (nhx_use(iters).gt.0) then + nicht_getan=.true. + do while (nicht_getan) + iih=iran_num(1,nhx_seed(iters)) + if (ihx_use(0,iih,iters).gt.0) then + iim=iran_num(1,4) + do while (ihx_use(iim,iih,iters).eq.1) +cd write (iout,*) iim, +cd & ihx_use(0,iih,iters),ihx_use(iim,iih,iters) + iim=iran_num(1,4) + enddo + nicht_getan=.false. + ihx_use(iim,iih,iters)=1 + ihx_use(0,iih,iters)=ihx_use(0,iih,iters)-1 + nhx_use(iters)=nhx_use(iters)-1 + endif + enddo + ngen=ngen+1 + index=index+1 + movenx(index)=9 + parent(1,index)=iseed + parent(2,index)=0 + + if (vdisulf) then + nss_in(index)=bvar_nss(iseed) + do ij=1,nss_in(index) + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + enddo + endif + + do k=1,numch + do j=2,nres-1 + do i=1,4 + dihang_in(i,j,k,index)=bvar(i,j,k,iseed) + enddo + enddo + enddo + + jstart=max(nnt,ihx_seed(1,iih,iters)+1) + jend=min(nct,ihx_seed(2,iih,iters)) +cd write (iout,*) "debug N9",iters,iih,jstart,jend + if (iim.eq.1) then + ishift=-2 + else if (iim.eq.2) then + ishift=-1 + else if (iim.eq.3) then + ishift=1 + else if (iim.eq.4) then + ishift=2 + else + write (iout,*) 'CHUJ NASTAPIL: iim=',iim + call mpi_abort(mpi_comm_world,ierror,ierrcode) + endif + do j=jstart,jend + if (itype(j).eq.10) then + iang=2 + else + iang=4 + endif + do i=1,iang + if (j+ishift.ge.nnt.and.j+ishift.le.nct) + & dihang_in(i,j+ishift,1,index)=bvar(i,j,1,iseed) + enddo + enddo + if (ishift.gt.0) then + do j=0,ishift-1 + if (itype(jend+j).eq.10) then + iang=2 + else + iang=4 + endif + do i=1,iang + if (jend+j.ge.nnt.and.jend+j.le.nct) + & dihang_in(i,jstart+j,1,index)=bvar(i,jend+j,1,iseed) + enddo + enddo + else + do j=0,-ishift-1 + if (itype(jstart+j).eq.10) then + iang=2 + else + iang=4 + endif + do i=1,iang + if (jend+j.ge.nnt.and.jend+j.le.nct) + & dihang_in(i,jend+j,1,index)=bvar(i,jstart+j,1,iseed) + enddo + enddo + endif + if (ngen.eq.ntot_gen) goto 133 + endif + enddo + enddo + 133 continue +cd write (iout,*) "N9",n9," ngen/nseed",ngen/nseed, +cd & ngen,nseed + + ENDIF +c----------------------------------------- +c N8 : copy a helix from bank to seed +c + if (n8.gt.0) then + if (n8frag.lt.n8) then + write (iout,*) "N8: only ",n8frag,'helices' + n8c=n8frag + else + n8c=n8 + endif + + do iters=1,nseed + iseed=is(iters) + do i=1,mxio + ifused(i)=.false. + enddo + + + do idummy=1,n8c + iter=0 + 94 continue + iran=0 + iif=iran_num(1,n8frag) + do while( (ifused(iif) .or. hvar_frag(iif,1).eq.iseed) .and. + & iran.le.mxio ) + iif=iran_num(1,n8frag) + iran=iran+1 + enddo + + if(iran.ge.mxio) goto 911 + + index=index+1 + movenx(index)=8 + parent(1,index)=iseed + parent(2,index)=hvar_frag(iif,1) + + + if (vdisulf) then + nss_in(index)=bvar_nss(iseed) + do ij=1,nss_in(index) + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + enddo + endif + + ifused(iif)=.true. + if (hvar_frag(iif,3)-hvar_frag(iif,2).le.6) then + call newconf_copy(idum,dihang_in(1,1,1,index), + & hvar_frag(iif,1),hvar_frag(iif,2),hvar_frag(iif,3)) + else + ih_start=iran_num(hvar_frag(iif,2),hvar_frag(iif,3)-6) + ih_end=iran_num(ih_start,hvar_frag(iif,3)) + call newconf_copy(idum,dihang_in(1,1,1,index), + & hvar_frag(iif,1),ih_start,ih_end) + endif + iter=iter+1 + if(iter.lt.10) then + call check_old(icheck,index) + if(icheck.eq.1) then + index=index-1 + ifused(iif)=.false. + goto 94 + endif + endif + + + 911 continue + + enddo + enddo + + endif + +c----------------------------------------- +c N7 : copy nonlocal beta fragment from bank to seed +c + if (n7.gt.0) then + if (n7frag.lt.n7) then + write (iout,*) "N7: only ",n7frag,'nonlocal fragments' + n7c=n7frag + else + n7c=n7 + endif + + do i=1,maxres + do j=1,mxio2 + iff_in(i,j)=0 + enddo + enddo + index2=0 + do i=1,mxio + isend2(i)=0 + enddo + + do iters=1,nseed + iseed=is(iters) + do i=1,mxio + ifused(i)=.false. + enddo + + do idummy=1,n7c + iran=0 + iif=iran_num(1,n7frag) + do while( (ifused(iif) .or. bvar_frag(iif,1).eq.iseed) .and. + & iran.le.mxio ) + iif=iran_num(1,n7frag) + iran=iran+1 + enddo + +cd write (*,'(3i5,l,4i5)'),iters,idummy,iif,ifused(iif), +cd & bvar_frag(iif,1),iseed,iran,index2 + + if(iran.ge.mxio) goto 999 + if(index2.ge.mxio2) goto 999 + + index=index+1 + movenx(index)=7 + parent(1,index)=iseed + parent(2,index)=bvar_frag(iif,1) + index2=index2+1 + isend2(index)=index2 + ifused(iif)=.true. + + if (vdisulf) then + nss_in(index)=bvar_nss(iseed) + do ij=1,nss_in(index) + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + enddo + endif + + do k=1,numch + do j=2,nres-1 + do i=1,4 + dihang_in2(i,j,k,index2)=bvar(i,j,k,bvar_frag(iif,1)) + enddo + enddo + enddo + + if (bvar_frag(iif,2).eq.4) then + do i=bvar_frag(iif,3),bvar_frag(iif,4) + iff_in(i,index2)=1 + enddo + if (bvar_frag(iif,5).lt.bvar_frag(iif,6)) then +cd print *,'###',bvar_frag(iif,3),bvar_frag(iif,4), +cd & bvar_frag(iif,5),bvar_frag(iif,6) + do i=bvar_frag(iif,5),bvar_frag(iif,6) + iff_in(i,index2)=1 + enddo + else +cd print *,'###',bvar_frag(iif,3),bvar_frag(iif,4), +cd & bvar_frag(iif,6),bvar_frag(iif,5) + do i=bvar_frag(iif,6),bvar_frag(iif,5) + iff_in(i,index2)=1 + enddo + endif + endif + + do k=1,numch + do j=2,nres-1 + do i=1,4 + dihang_in(i,j,k,index)=bvar(i,j,k,iseed) + enddo + enddo + enddo + + + 999 continue + + enddo + enddo + + endif +c----------------------------------------------- +c N6 : copy random continues fragment from bank to seed +c + do iters=1,nseed + iseed=is(iters) + do idummy=1,n6 + isize=(is2-is1+1)*ran1(idum)+is1 + index=index+1 + movenx(index)=6 + + + if (vdisulf) then + nss_in(index)=bvar_nss(iseed) + do ij=1,nss_in(index) + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + enddo + endif + + iter=0 + 104 continue + if(icycle.le.0) then + i1=nconf* ran1(idum)+1 + i1=nbank-nconf+i1 + else + i1=nbank* ran1(idum)+1 + endif + if(i1.eq.iseed) goto 104 + iter=iter+1 + call newconf_residue(idum,dihang_in(1,1,1,index),i1,isize) + parent(1,index)=iseed + parent(2,index)=i1 + if(iter.lt.10) then + call check_old(icheck,index) + if(icheck.eq.1) goto 104 + endif + enddo + enddo +c----------------------------------------- + if (n3.gt.0.or.n4.gt.0) call gen_hairpin + nconf_harp=0 + do iters=1,nseed + if (nharp_seed(iters).gt.0) nconf_harp=nconf_harp+1 + enddo +c----------------------------------------- +c N3 : copy hairpin from bank to seed +c + do iters=1,nseed + iseed=is(iters) + nsucc=0 + nacc=0 + do idummy=1,n3 + index=index+1 + iter=0 + 124 continue + if(icycle.le.0) then + i1=nconf* ran1(idum)+1 + i1=nbank-nconf+i1 + else + i1=nbank* ran1(idum)+1 + endif + if(i1.eq.iseed) goto 124 + do k=1,nsucc + if (i1.eq.iisucc(k).and.nsucc.lt.nconf_harp-1) goto 124 + enddo + nsucc=nsucc+1 + iisucc(nsucc)=i1 + iter=iter+1 + call newconf_residue_hairpin(idum,dihang_in(1,1,1,index), + & i1,fail) + if (fail) then + if (icycle.le.0 .and. nsucc.eq.nconf .or. + & icycle.gt.0 .and. nsucc.eq.nbank) then + index=index-1 + goto 125 + else + goto 124 + endif + endif + if(iter.lt.10) then + call check_old(icheck,index) + if(icheck.eq.1) goto 124 + endif + movenx(index)=3 + parent(1,index)=iseed + parent(2,index)=i1 + + + if (vdisulf) then + nss_in(index)=bvar_nss(iseed) + do ij=1,nss_in(index) + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + enddo + endif + + nacc=nacc+1 + enddo +c if not enough hairpins, supplement with windows + 125 continue +cdd if (n3.ne.0) write (iout,*) "N3",n3," nsucc",nsucc," nacc",nacc + do idummy=nacc+1,n3 + isize=(is2-is1+1)*ran1(idum)+is1 + index=index+1 + movenx(index)=6 + parent(1,index)=iseed + parent(2,index)=i1 + + + if (vdisulf) then + nss_in(index)=bvar_nss(iseed) + do ij=1,nss_in(index) + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + enddo + endif + + iter=0 + 114 continue + if(icycle.le.0) then + i1=nconf* ran1(idum)+1 + i1=nbank-nconf+i1 + else + i1=nbank* ran1(idum)+1 + endif + if(i1.eq.iseed) goto 114 + iter=iter+1 + call newconf_residue(idum,dihang_in(1,1,1,index),i1,isize) + if(iter.lt.10) then + call check_old(icheck,index) + if(icheck.eq.1) goto 114 + endif + enddo + enddo +c----------------------------------------- +c N4 : shift a turn in hairpin in seed +c + IF (N4.GT.0) THEN + if (4*nharp_tot .ge. n4*nseed) then + ntot_gen=n4*nseed + else + ntot_gen=(4*nharp_tot/nseed)*nseed + endif + ngen=0 + do while (ngen.lt.ntot_gen) + do iters=1,nseed + iseed=is(iters) +c write (iout,*) 'iters',iters,' iseed',iseed,' nharp_seed', +c & nharp_seed(iters),' nharp_use',nharp_use(iters), +c & ' ntot_gen',ntot_gen +c write (iout,*) 'iharp_use(0)', +c & (iharp_use(0,k,iters),k=1,nharp_seed(iters)) + if (nharp_use(iters).gt.0) then + nicht_getan=.true. + do while (nicht_getan) + iih=iran_num(1,nharp_seed(iters)) +c write (iout,*) 'iih',iih,' iharp_use', +c & (iharp_use(k,iih,iters),k=1,4) + if (iharp_use(0,iih,iters).gt.0) then + nicht_getan1=.true. + do while (nicht_getan1) + iim=iran_num(1,4) + nicht_getan1=iharp_use(iim,iih,iters).eq.1 + enddo + nicht_getan=.false. + iharp_use(iim,iih,iters)=1 + iharp_use(0,iih,iters)=iharp_use(0,iih,iters)-1 + nharp_use(iters)=nharp_use(iters)-1 +cdd write (iout,'(a16,i3,a5,i2,a10,2i4)') +cdd & 'N4 selected hairpin',iih,' move',iim,' iharp_seed', +cdd & iharp_seed(1,iih,iters),iharp_seed(2,iih,iters) + endif + enddo + ngen=ngen+1 + index=index+1 + movenx(index)=4 + parent(1,index)=iseed + parent(2,index)=0 + + + if (vdisulf) then + nss_in(index)=bvar_nss(iseed) + do ij=1,nss_in(index) + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + enddo + endif + + do k=1,numch + do j=2,nres-1 + do i=1,4 + dihang_in(i,j,k,index)=bvar(i,j,k,iseed) + enddo + enddo + enddo + jstart=iharp_seed(1,iih,iters)+1 + jend=iharp_seed(2,iih,iters) + if (iim.eq.1) then + ishift=-2 + else if (iim.eq.2) then + ishift=-1 + else if (iim.eq.3) then + ishift=1 + else if (iim.eq.4) then + ishift=2 + else + write (iout,*) 'CHUJ NASTAPIL: iim=',iim + call mpi_abort(mpi_comm_world,ierror,ierrcode) + endif +c write (iout,*) 'jstart',jstart,' jend',jend,' ishift',ishift +c write (iout,*) 'Before turn shift' +c do j=2,nres-1 +c theta(j+1)=dihang_in(1,j,1,index) +c phi(j+2)=dihang_in(2,j,1,index) +c alph(j)=dihang_in(3,j,1,index) +c omeg(j)=dihang_in(4,j,1,index) +c enddo +c call intout + do j=jstart,jend + if (itype(j).eq.10) then + iang=2 + else + iang=4 + endif + do i=1,iang + if (j+ishift.ge.nnt.and.j+ishift.le.nct) + & dihang_in(i,j+ishift,1,index)=bvar(i,j,1,iseed) + enddo + enddo +c write (iout,*) 'After turn shift' +c do j=2,nres-1 +c theta(j+1)=dihang_in(1,j,1,index) +c phi(j+2)=dihang_in(2,j,1,index) +c alph(j)=dihang_in(3,j,1,index) +c omeg(j)=dihang_in(4,j,1,index) +c enddo +c call intout + if (ngen.eq.ntot_gen) goto 135 + endif + enddo + enddo +c if not enough hairpins, supplement with windows +c write (iout,*) 'end of enddo' + 135 continue +cdd write (iout,*) "N4",n4," ngen/nseed",ngen/nseed, +cdd & ngen,nseed + do iters=1,nseed + iseed=is(iters) + do idummy=ngen/nseed+1,n4 + isize=(is2-is1+1)*ran1(idum)+is1 + index=index+1 + movenx(index)=6 + + if (vdisulf) then + nss_in(index)=bvar_nss(iseed) + do ij=1,nss_in(index) + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + enddo + endif + + + iter=0 + 134 continue + if(icycle.le.0) then + i1=nconf* ran1(idum)+1 + i1=nbank-nconf+i1 + else + i1=nbank* ran1(idum)+1 + endif + if(i1.eq.iseed) goto 134 + iter=iter+1 + call newconf_residue(idum,dihang_in(1,1,1,index),i1,isize) + parent(1,index)=iseed + parent(2,index)=i1 + if(iter.lt.10) then + call check_old(icheck,index) + if(icheck.eq.1) goto 134 + endif + enddo + enddo + ENDIF +c----------------------------------------- +c N5 : copy one residue from bank to seed (normally switched off - use N1) +c + do iters=1,nseed + iseed=is(iters) + isize=1 + do i=1,n5 + index=index+1 + movenx(index)=5 + + if (vdisulf) then + nss_in(index)=bvar_nss(iseed) + do ij=1,nss_in(index) + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + enddo + endif + + + iter=0 + 105 continue + if(icycle.le.0) then + i1=nconf* ran1(idum)+1 + i1=nbank-nconf+i1 + else + i1=nbank* ran1(idum)+1 + endif + if(i1.eq.iseed) goto 105 + iter=iter+1 + call newconf_residue(idum,dihang_in(1,1,1,index),i1,isize) + parent(1,index)=iseed + parent(2,index)=i1 + if(iter.lt.10) then + call check_old(icheck,index) + if(icheck.eq.1) goto 105 + endif + enddo + enddo +c----------------------------------------- +c N2 : copy backbone of one residue from bank or first bank to seed +c (normally switched off - use N1) +c + do iters=1,nseed + iseed=is(iters) + do i=n2,1,-1 + if(icycle.le.0.and.iuse.gt.nconf-irr) then + iseed=ran1(idum)*nconf+1 + iseed=nbank-nconf+iseed + endif + index=index+1 + movenx(index)=2 + + if (vdisulf) then + nss_in(index)=bvar_nss(iseed) + do ij=1,nss_in(index) + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + enddo + endif + + iter=0 + 102 i1= ran1(idum)*nbank+1 + if(i1.eq.iseed) goto 102 + iter=iter+1 + if(icycle.le.0.and.iuse.gt.nconf-irr) then + nran=mod(i-1,nran0)+3 + call newconf1arr(idum,dihang_in(1,1,1,index),nran,i1) + parent(1,index)=-iseed + parent(2,index)=-i1 + else if(icycle.le.0.and.iters.le.iuse) then + nran=mod(i-1,nran0)+1 + call newconf1abr(idum,dihang_in(1,1,1,index),nran,i1) + parent(1,index)=iseed + parent(2,index)=-i1 + else + nran=mod(i-1,nran1)+1 + if(ran1(idum).lt.0.5) then + call newconf1abr(idum,dihang_in(1,1,1,index),nran,i1) + parent(1,index)=iseed + parent(2,index)=-i1 + else + call newconf1abb(idum,dihang_in(1,1,1,index),nran,i1) + parent(1,index)=iseed + parent(2,index)=i1 + endif + endif + if(iter.lt.10) then + call check_old(icheck,index) + if(icheck.eq.1) goto 102 + endif + enddo + enddo +c----------------------------------------- +c N1 : copy backbone or sidechain of one residue from bank or +c first bank to seed +c + do iters=1,nseed + iseed=is(iters) + do i=n1,1,-1 + if(icycle.le.0.and.iuse.gt.nconf-irr) then + iseed=ran1(idum)*nconf+1 + iseed=nbank-nconf+iseed + endif + index=index+1 + movenx(index)=1 + + if (vdisulf) then + nss_in(index)=bvar_nss(iseed) + do ij=1,nss_in(index) + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + enddo + endif + + iter=0 + 101 i1= ran1(idum)*nbank+1 + + if(i1.eq.iseed) goto 101 + iter=iter+1 + if(icycle.le.0.and.iuse.gt.nconf-irr) then + nran=mod(i-1,nran0)+3 + call newconf1rr(idum,dihang_in(1,1,1,index),nran,i1) + parent(1,index)=-iseed + parent(2,index)=-i1 + else if(icycle.le.0.and.iters.le.iuse) then + nran=mod(i-1,nran0)+1 + call newconf1br(idum,dihang_in(1,1,1,index),nran,i1) + parent(1,index)=iseed + parent(2,index)=-i1 + else + nran=mod(i-1,nran1)+1 + if(ran1(idum).lt.0.5) then + call newconf1br(idum,dihang_in(1,1,1,index),nran,i1) + parent(1,index)=iseed + parent(2,index)=-i1 + else + call newconf1bb(idum,dihang_in(1,1,1,index),nran,i1) + parent(1,index)=iseed + parent(2,index)=i1 + endif + endif + if(iter.lt.10) then + call check_old(icheck,index) + if(icheck.eq.1) goto 101 + endif + enddo + enddo +c----------------------------------------- +c N0 just all seeds +c + IF (n0.gt.0) THEN + do iters=1,nseed + iseed=is(iters) + index=index+1 + movenx(index)=0 + parent(1,index)=iseed + parent(2,index)=0 + + if (vdisulf) then + nss_in(index)=bvar_nss(iseed) + do ij=1,nss_in(index) + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + enddo + endif + + do k=1,numch + do j=2,nres-1 + do i=1,4 + dihang_in(i,j,k,index)=bvar(i,j,k,iseed) + enddo + enddo + enddo + enddo + ENDIF +c----------------------------------------- + if (vdisulf) then + do iters=1,nseed + iseed=is(iters) + + do k=1,numch + do j=2,nres-1 + theta(j+1)=bvar(1,j,k,iseed) + phi(j+2)=bvar(2,j,k,iseed) + alph(j)=bvar(3,j,k,iseed) + omeg(j)=bvar(4,j,k,iseed) + enddo + enddo + call chainbuild + +cd write(iout,*) 'makevar DYNSS',iseed,'#',bvar_ns(iseed), +cd & (bvar_s(k,iseed),k=1,bvar_ns(iseed)), +cd & bvar_nss(iseed), +cd & (bvar_ss(1,k,iseed)-nres,'-', +cd & bvar_ss(2,k,iseed)-nres,k=1,bvar_nss(iseed)) + + do i1=1,bvar_ns(iseed) +c +c N10 fussion of free halfcysteines in seed +c first select CYS with distance < 7A +c + do j1=i1+1,bvar_ns(iseed) + if (dist(bvar_s(i1,iseed)+nres,bvar_s(j1,iseed)+nres) + & .lt.7.0.and. + & iabs(bvar_s(i1,iseed)-bvar_s(j1,iseed)).gt.3) then + + index=index+1 + movenx(index)=10 + parent(1,index)=iseed + parent(2,index)=0 + do ij=1,bvar_nss(iseed) + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + enddo + ij=bvar_nss(iseed)+1 + nss_in(index)=ij + iss_in(ij,index)=bvar_s(i1,iseed)+nres + jss_in(ij,index)=bvar_s(j1,iseed)+nres + +cd write(iout,*) 'makevar NSS0',index, +cd & dist(bvar_s(i1,iseed)+nres,bvar_s(j1,iseed)+nres), +cd & nss_in(index),iss_in(ij,index)-nres,'-',jss_in(ij,index)-nres + + do k=1,numch + do j=2,nres-1 + do i=1,4 + dihang_in(i,j,k,index)=bvar(i,j,k,iseed) + enddo + enddo + enddo + + endif + enddo +c +c N11 type I transdisulfidation +c + do j1=1,bvar_nss(iseed) + if (dist(bvar_s(i1,iseed)+nres,bvar_ss(1,j1,iseed)) + & .lt.7.0.and. + & iabs(bvar_s(i1,iseed)-(bvar_ss(1,j1,iseed)-nres)) + & .gt.3) then + + index=index+1 + movenx(index)=11 + parent(1,index)=iseed + parent(2,index)=0 + do ij=1,bvar_nss(iseed) + if (ij.ne.j1) then + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + endif + enddo + nss_in(index)=bvar_nss(iseed) + iss_in(j1,index)=bvar_s(i1,iseed)+nres + jss_in(j1,index)=bvar_ss(1,j1,iseed) + if (iss_in(j1,index).gt.jss_in(j1,index)) then + iss_in(j1,index)=bvar_ss(1,j1,iseed) + jss_in(j1,index)=bvar_s(i1,iseed)+nres + endif + +cd write(iout,*) 'makevar NSS1 #1',index, +cd & bvar_s(i1,iseed),bvar_ss(1,j1,iseed)-nres, +cd & dist(bvar_s(i1,iseed)+nres,bvar_ss(1,j1,iseed)), +cd & (iss_in(ij,index)-nres,'-',jss_in(ij,index)-nres, +cd & ij=1,nss_in(index)) + + do k=1,numch + do j=2,nres-1 + do i=1,4 + dihang_in(i,j,k,index)=bvar(i,j,k,iseed) + enddo + enddo + enddo + endif + if (dist(bvar_s(i1,iseed)+nres,bvar_ss(2,j1,iseed)) + & .lt.7.0.and. + & iabs(bvar_s(i1,iseed)-(bvar_ss(2,j1,iseed)-nres)) + & .gt.3) then + + index=index+1 + movenx(index)=11 + parent(1,index)=iseed + parent(2,index)=0 + do ij=1,bvar_nss(iseed) + if (ij.ne.j1) then + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + endif + enddo + nss_in(index)=bvar_nss(iseed) + iss_in(j1,index)=bvar_s(i1,iseed)+nres + jss_in(j1,index)=bvar_ss(2,j1,iseed) + if (iss_in(j1,index).gt.jss_in(j1,index)) then + iss_in(j1,index)=bvar_ss(2,j1,iseed) + jss_in(j1,index)=bvar_s(i1,iseed)+nres + endif + + +cd write(iout,*) 'makevar NSS1 #2',index, +cd & bvar_s(i1,iseed),bvar_ss(2,j1,iseed)-nres, +cd & dist(bvar_s(i1,iseed)+nres,bvar_ss(2,j1,iseed)), +cd & (iss_in(ij,index)-nres,'-',jss_in(ij,index)-nres, +cd & ij=1,nss_in(index)) + + do k=1,numch + do j=2,nres-1 + do i=1,4 + dihang_in(i,j,k,index)=bvar(i,j,k,iseed) + enddo + enddo + enddo + + endif + enddo + enddo + +c +c N12 type II transdisulfidation +c + do i1=1,bvar_nss(iseed) + do j1=i1+1,bvar_nss(iseed) + if (dist(bvar_ss(1,i1,iseed),bvar_ss(1,j1,iseed)) + & .lt.7.0.and. + & dist(bvar_ss(2,i1,iseed),bvar_ss(2,j1,iseed)) + & .lt.7.0.and. + & iabs(bvar_ss(1,i1,iseed)-bvar_ss(1,j1,iseed)) + & .gt.3.and. + & iabs(bvar_ss(2,i1,iseed)-bvar_ss(2,j1,iseed)) + & .gt.3) then + index=index+1 + movenx(index)=12 + parent(1,index)=iseed + parent(2,index)=0 + do ij=1,bvar_nss(iseed) + if (ij.ne.i1 .and. ij.ne.j1) then + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + endif + enddo + nss_in(index)=bvar_nss(iseed) + iss_in(i1,index)=bvar_ss(1,i1,iseed) + jss_in(i1,index)=bvar_ss(1,j1,iseed) + if (iss_in(i1,index).gt.jss_in(i1,index)) then + iss_in(i1,index)=bvar_ss(1,j1,iseed) + jss_in(i1,index)=bvar_ss(1,i1,iseed) + endif + iss_in(j1,index)=bvar_ss(2,i1,iseed) + jss_in(j1,index)=bvar_ss(2,j1,iseed) + if (iss_in(j1,index).gt.jss_in(j1,index)) then + iss_in(j1,index)=bvar_ss(2,j1,iseed) + jss_in(j1,index)=bvar_ss(2,i1,iseed) + endif + + +cd write(iout,*) 'makevar NSS2 #1',index, +cd & bvar_ss(1,i1,iseed)-nres,bvar_ss(1,j1,iseed)-nres, +cd & dist(bvar_ss(1,i1,iseed),bvar_ss(1,j1,iseed)), +cd & bvar_ss(2,i1,iseed)-nres,bvar_ss(2,j1,iseed)-nres, +cd & dist(bvar_ss(2,i1,iseed),bvar_ss(2,j1,iseed)), +cd & (iss_in(ij,index)-nres,'-',jss_in(ij,index)-nres, +cd & ij=1,nss_in(index)) + + do k=1,numch + do j=2,nres-1 + do i=1,4 + dihang_in(i,j,k,index)=bvar(i,j,k,iseed) + enddo + enddo + enddo + + endif + + if (dist(bvar_ss(1,i1,iseed),bvar_ss(2,j1,iseed)) + & .lt.7.0.and. + & dist(bvar_ss(2,i1,iseed),bvar_ss(1,j1,iseed)) + & .lt.7.0.and. + & iabs(bvar_ss(1,i1,iseed)-bvar_ss(2,j1,iseed)) + & .gt.3.and. + & iabs(bvar_ss(2,i1,iseed)-bvar_ss(1,j1,iseed)) + & .gt.3) then + index=index+1 + movenx(index)=12 + parent(1,index)=iseed + parent(2,index)=0 + do ij=1,bvar_nss(iseed) + if (ij.ne.i1 .and. ij.ne.j1) then + iss_in(ij,index)=bvar_ss(1,ij,iseed) + jss_in(ij,index)=bvar_ss(2,ij,iseed) + endif + enddo + nss_in(index)=bvar_nss(iseed) + iss_in(i1,index)=bvar_ss(1,i1,iseed) + jss_in(i1,index)=bvar_ss(2,j1,iseed) + if (iss_in(i1,index).gt.jss_in(i1,index)) then + iss_in(i1,index)=bvar_ss(2,j1,iseed) + jss_in(i1,index)=bvar_ss(1,i1,iseed) + endif + iss_in(j1,index)=bvar_ss(2,i1,iseed) + jss_in(j1,index)=bvar_ss(1,j1,iseed) + if (iss_in(j1,index).gt.jss_in(j1,index)) then + iss_in(j1,index)=bvar_ss(1,j1,iseed) + jss_in(j1,index)=bvar_ss(2,i1,iseed) + endif + + +cd write(iout,*) 'makevar NSS2 #2',index, +cd & bvar_ss(1,i1,iseed)-nres,bvar_ss(2,j1,iseed)-nres, +cd & dist(bvar_ss(1,i1,iseed),bvar_ss(2,j1,iseed)), +cd & bvar_ss(2,i1,iseed)-nres,bvar_ss(1,j1,iseed)-nres, +cd & dist(bvar_ss(2,i1,iseed),bvar_ss(1,j1,iseed)), +cd & (iss_in(ij,index)-nres,'-',jss_in(ij,index)-nres, +cd & ij=1,nss_in(index)) + + do k=1,numch + do j=2,nres-1 + do i=1,4 + dihang_in(i,j,k,index)=bvar(i,j,k,iseed) + enddo + enddo + enddo + + endif + + + enddo + enddo +c +c N13 removal of disulfide bond +c + if (bvar_nss(iseed).gt.0) then + i1=bvar_nss(iseed)*ran1(idum)+1 + + index=index+1 + movenx(index)=13 + parent(1,index)=iseed + parent(2,index)=0 + ij=0 + do j1=1,bvar_nss(iseed) + if (j1.ne.i1) then + ij=ij+1 + iss_in(ij,index)=bvar_ss(1,j1,iseed) + jss_in(ij,index)=bvar_ss(2,j1,iseed) + endif + enddo + nss_in(index)=bvar_nss(iseed)-1 + +cd write(iout,*) 'NSS3',index,i1, +cd & bvar_ss(1,i1,iseed)-nres,'=',bvar_ss(2,i1,iseed)-nres,'#', +cd & (iss_in(ij,index)-nres,'-',jss_in(ij,index)-nres, +cd & ij=1,nss_in(index)) + + do k=1,numch + do j=2,nres-1 + do i=1,4 + dihang_in(i,j,k,index)=bvar(i,j,k,iseed) + enddo + enddo + enddo + + endif + + enddo + endif +c----------------------------------------- + + + + if(index.ne.n) write(iout,*)'make_var : ntry=',index + + n=index +cd do ii=1,n +cd write (istat,*) "======== ii=",ii," the dihang array" +cd do i=1,nres +cd write (istat,'(i5,4f15.5)') i,(dihang_in(k,i,1,ii)*rad2deg,k=1,4) +cd enddo +cd enddo + return + end +ccccccccccccccccccccccccccccccccccccccccccccccccc +ccccccccccccccccccccccccccccccccccccccccccccccccc + subroutine check_old(icheck,n) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.CSA' + include 'COMMON.BANK' + include 'COMMON.CHAIN' + include 'COMMON.GEO' + data ctdif /10./ + data ctdiff /60./ + + i1=n + do i2=1,n-1 + diff=0.d0 + do m=1,numch + do j=2,nres-1 + do i=1,4 + dif=rad2deg*dabs(dihang_in(i,j,m,i1)-dihang_in(i,j,m,i2)) + if(dif.gt.180.0) dif=360.0-dif + if(dif.gt.ctdif) goto 100 + diff=diff+dif + if(diff.gt.ctdiff) goto 100 + enddo + enddo + enddo + icheck=1 + return + 100 continue + enddo + + icheck=0 + + return + end +ccccccccccccccccccccccccccccccccccccccccccccccccc +ccccccccccccccccccccccccccccccccccccccccccccccccc + subroutine newconf1rr(idum,vvar,nran,i1) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.IOUNITS' + include 'COMMON.CSA' + include 'COMMON.BANK' + include 'COMMON.CHAIN' + include 'COMMON.GEO' + real ran1,ran2 + dimension vvar(mxang,maxres,mxch),iold(ntotal) + ctdif=10. + + do k=1,numch + do j=2,nres-1 + do i=1,4 + vvar(i,j,k)=rvar(i,j,k,iseed) + enddo + enddo + enddo + + do index=1,nran + iold(index) = 0 + enddo + + number=ntotgr + + iter=0 + do index=1,nran + 10 iran= ran1(idum)*number+1 + if(iter.gt.number) return + iter=iter+1 + if(iter.eq.1) goto 11 + do ind=1,index-1 + if(iran.eq.iold(ind)) goto 10 + enddo + 11 continue + + do ind=1,ngroup(iran) + i=igroup(1,ind,iran) + j=igroup(2,ind,iran) + k=igroup(3,ind,iran) + dif=rad2deg*dabs(vvar(i,j,k)-rvar(i,j,k,i1)) + if(dif.gt.180.) dif=360.-dif + if(dif.gt.ctdif) goto 20 + enddo + if(iter.gt.number) goto 20 + goto 10 + 20 continue + do ind=1,ngroup(iran) + i=igroup(1,ind,iran) + j=igroup(2,ind,iran) + k=igroup(3,ind,iran) + vvar(i,j,k)=rvar(i,j,k,i1) + enddo + iold(index)=iran + enddo + + return + end +ccccccccccccccccccccccccccccccccccccccccccccccccc +ccccccccccccccccccccccccccccccccccccccccccccccccc + subroutine newconf1br(idum,vvar,nran,i1) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.IOUNITS' + include 'COMMON.CSA' + include 'COMMON.BANK' + include 'COMMON.CHAIN' + include 'COMMON.GEO' + include 'COMMON.TORCNSTR' + include 'COMMON.CONTROL' + real ran1,ran2 + dimension vvar(mxang,maxres,mxch),iold(ntotal) + ctdif=10. + + do k=1,numch + do j=2,nres-1 + do i=1,4 + vvar(i,j,k)=bvar(i,j,k,iseed) + enddo + enddo + enddo + + do index=1,nran + iold(index) = 0 + enddo + + number=ntotgr + + iter=0 + do index=1,nran + 10 iran= ran1(idum)*number+1 + if(i2ndstr.gt.0) then + rtmp=ran1(idum) + if(rtmp.le.rdih_bias) then + i=0 + do j=1,ndih_nconstr + if(igroup(2,1,iran).eq.idih_nconstr(j))i=j + enddo + if(i.eq.0) then + juhc=0 +4321 juhc=juhc+1 + iran= ran1(idum)*number+1 + i=0 + do j=1,ndih_nconstr + if(igroup(2,1,iran).eq.idih_nconstr(j))i=j + enddo + if(i.eq.0.or.juhc.lt.1000)goto 4321 + if(juhc.eq.1000) then + print *, 'move 6 : failed to find unconstrained group' + write(iout,*) 'move 6 : failed to find unconstrained group' + endif + endif + endif + endif + if(iter.gt.number) return + iter=iter+1 + if(iter.eq.1) goto 11 + do ind=1,index-1 + if(iran.eq.iold(ind)) goto 10 + enddo + 11 continue + + do ind=1,ngroup(iran) + i=igroup(1,ind,iran) + j=igroup(2,ind,iran) + k=igroup(3,ind,iran) + dif=rad2deg*dabs(vvar(i,j,k)-rvar(i,j,k,i1)) + if(dif.gt.180.) dif=360.-dif + if(dif.gt.ctdif) goto 20 + enddo + if(iter.gt.number) goto 20 + goto 10 + 20 continue + do ind=1,ngroup(iran) + i=igroup(1,ind,iran) + j=igroup(2,ind,iran) + k=igroup(3,ind,iran) + vvar(i,j,k)=rvar(i,j,k,i1) + enddo + iold(index)=iran + enddo + + return + end +ccccccccccccccccccccccccccccccccccccccccccccccccc +ccccccccccccccccccccccccccccccccccccccccccccccccc + subroutine newconf1bb(idum,vvar,nran,i1) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.IOUNITS' + include 'COMMON.CSA' + include 'COMMON.BANK' + include 'COMMON.CHAIN' + include 'COMMON.GEO' + real ran1,ran2 + dimension vvar(mxang,maxres,mxch),iold(ntotal) + ctdif=10. + + do k=1,numch + do j=2,nres-1 + do i=1,4 + vvar(i,j,k)=bvar(i,j,k,iseed) + enddo + enddo + enddo + + do index=1,nran + iold(index) = 0 + enddo + + number=ntotgr + + iter=0 + do index=1,nran + 10 iran= ran1(idum)*number+1 + if(iter.gt.number) return + iter=iter+1 + if(iter.eq.1) goto 11 + do ind=1,index-1 + if(iran.eq.iold(ind)) goto 10 + enddo + 11 continue + + do ind=1,ngroup(iran) + i=igroup(1,ind,iran) + j=igroup(2,ind,iran) + k=igroup(3,ind,iran) + dif=rad2deg*dabs(vvar(i,j,k)-bvar(i,j,k,i1)) + if(dif.gt.180.) dif=360.-dif + if(dif.gt.ctdif) goto 20 + enddo + if(iter.gt.number) goto 20 + goto 10 + 20 continue + do ind=1,ngroup(iran) + i=igroup(1,ind,iran) + j=igroup(2,ind,iran) + k=igroup(3,ind,iran) + vvar(i,j,k)=bvar(i,j,k,i1) + enddo + iold(index)=iran + enddo + + return + end +ccccccccccccccccccccccccccccccccccccccccccccccccc +ccccccccccccccccccccccccccccccccccccccccccccccccc + subroutine newconf1arr(idum,vvar,nran,i1) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.IOUNITS' + include 'COMMON.CSA' + include 'COMMON.BANK' + include 'COMMON.CHAIN' + include 'COMMON.GEO' + real ran1,ran2 + dimension vvar(mxang,maxres,mxch),iold(ntotal) + ctdif=10. + + do k=1,numch + do j=2,nres-1 + do i=1,4 + vvar(i,j,k)=rvar(i,j,k,iseed) + enddo + enddo + enddo + + do index=1,nran + iold(index) = 0 + enddo + + number=nres-2 + + iter=0 + do index=1,nran + 10 iran= ran1(idum)*number+1 + if(iter.gt.number) return + iter=iter+1 + if(iter.eq.1) goto 11 + do ind=1,index-1 + if(iran.eq.iold(ind)) goto 10 + enddo + 11 continue + + do ind=1,ngroup(iran) + i=igroup(1,ind,iran) + j=igroup(2,ind,iran) + k=igroup(3,ind,iran) + dif=rad2deg*dabs(vvar(i,j,k)-rvar(i,j,k,i1)) + if(dif.gt.180.) dif=360.-dif + if(dif.gt.ctdif) goto 20 + enddo + if(iter.gt.number) goto 20 + goto 10 + 20 continue + do ind=1,ngroup(iran) + i=igroup(1,ind,iran) + j=igroup(2,ind,iran) + k=igroup(3,ind,iran) + vvar(i,j,k)=rvar(i,j,k,i1) + enddo + iold(index)=iran + enddo + + return + end +ccccccccccccccccccccccccccccccccccccccccccccccccc +ccccccccccccccccccccccccccccccccccccccccccccccccc + subroutine newconf1abr(idum,vvar,nran,i1) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.IOUNITS' + include 'COMMON.CSA' + include 'COMMON.BANK' + include 'COMMON.CHAIN' + include 'COMMON.GEO' + include 'COMMON.TORCNSTR' + include 'COMMON.CONTROL' + real ran1,ran2 + dimension vvar(mxang,maxres,mxch),iold(ntotal) + ctdif=10. + + do k=1,numch + do j=2,nres-1 + do i=1,4 + vvar(i,j,k)=bvar(i,j,k,iseed) + enddo + enddo + enddo + + do index=1,nran + iold(index) = 0 + enddo + + number=nres-2 + + iter=0 + do index=1,nran + 10 iran= ran1(idum)*number+1 + if(i2ndstr.gt.0) then + rtmp=ran1(idum) + if(rtmp.le.rdih_bias) then + iran=ran1(idum)*ndih_nconstr+1 + iran=idih_nconstr(iran) + endif + endif + if(iter.gt.number) return + iter=iter+1 + if(iter.eq.1) goto 11 + do ind=1,index-1 + if(iran.eq.iold(ind)) goto 10 + enddo + 11 continue + + do ind=1,ngroup(iran) + i=igroup(1,ind,iran) + j=igroup(2,ind,iran) + k=igroup(3,ind,iran) + dif=rad2deg*dabs(vvar(i,j,k)-rvar(i,j,k,i1)) + if(dif.gt.180.) dif=360.-dif + if(dif.gt.ctdif) goto 20 + enddo + if(iter.gt.number) goto 20 + goto 10 + 20 continue + do ind=1,ngroup(iran) + i=igroup(1,ind,iran) + j=igroup(2,ind,iran) + k=igroup(3,ind,iran) + vvar(i,j,k)=rvar(i,j,k,i1) + enddo + iold(index)=iran + enddo + + return + end +ccccccccccccccccccccccccccccccccccccccccccccccccc +ccccccccccccccccccccccccccccccccccccccccccccccccc + subroutine newconf1abb(idum,vvar,nran,i1) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.IOUNITS' + include 'COMMON.CSA' + include 'COMMON.BANK' + include 'COMMON.CHAIN' + include 'COMMON.GEO' + include 'COMMON.TORCNSTR' + include 'COMMON.CONTROL' + real ran1,ran2 + dimension vvar(mxang,maxres,mxch),iold(ntotal) + ctdif=10. + + do k=1,numch + do j=2,nres-1 + do i=1,4 + vvar(i,j,k)=bvar(i,j,k,iseed) + enddo + enddo + enddo + + do index=1,nran + iold(index) = 0 + enddo + + number=nres-2 + + iter=0 + do index=1,nran + 10 iran= ran1(idum)*number+1 + if(i2ndstr.gt.0) then + rtmp=ran1(idum) + if(rtmp.le.rdih_bias) then + iran=ran1(idum)*ndih_nconstr+1 + iran=idih_nconstr(iran) + endif + endif + if(iter.gt.number) return + iter=iter+1 + if(iter.eq.1) goto 11 + do ind=1,index-1 + if(iran.eq.iold(ind)) goto 10 + enddo + 11 continue + + do ind=1,ngroup(iran) + i=igroup(1,ind,iran) + j=igroup(2,ind,iran) + k=igroup(3,ind,iran) + dif=rad2deg*dabs(vvar(i,j,k)-bvar(i,j,k,i1)) + if(dif.gt.180.) dif=360.-dif + if(dif.gt.ctdif) goto 20 + enddo + if(iter.gt.number) goto 20 + goto 10 + 20 continue + do ind=1,ngroup(iran) + i=igroup(1,ind,iran) + j=igroup(2,ind,iran) + k=igroup(3,ind,iran) + vvar(i,j,k)=bvar(i,j,k,i1) + enddo + iold(index)=iran + enddo + + return + end +ccccccccccccccccccccccccccccccccccccccccccccccccc +ccccccccccccccccccccccccccccccccccccccccccccccccc + subroutine newconf_residue(idum,vvar,i1,isize) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.IOUNITS' + include 'COMMON.CSA' + include 'COMMON.BANK' + include 'COMMON.CHAIN' + include 'COMMON.GEO' + include 'COMMON.TORCNSTR' + include 'COMMON.CONTROL' + real ran1,ran2 + dimension vvar(mxang,maxres,mxch),iold(ntotal) + ctdif=10. + + if (iseed.gt.mxio .or. iseed.lt.1) then + write (iout,*) 'Dimension ERROR in NEWCONF: ISEED',iseed + call mpi_abort(mpi_comm_world,ierror,ierrcode) + endif + do k=1,numch + do j=2,nres-1 + do i=1,4 + vvar(i,j,k)=bvar(i,j,k,iseed) + enddo + enddo + enddo + + + k=1 + number=nres+isize-2 + iter=1 + 10 iran= ran1(idum)*number+1 + if(i2ndstr.gt.0) then + rtmp=ran1(idum) + if(rtmp.le.rdih_bias) then + iran=ran1(idum)*ndih_nconstr+1 + iran=idih_nconstr(iran) + endif + endif + istart=iran-isize+1 + iend=iran + if(istart.lt.2) istart=2 + if(iend.gt.nres-1) iend=nres-1 + + if(iter.eq.1) goto 11 + do ind=1,iter-1 + if(iran.eq.iold(ind)) goto 10 + enddo + 11 continue + + do j=istart,iend + do i=1,4 + dif=rad2deg*dabs(vvar(i,j,k)-bvar(i,j,k,i1)) + if(dif.gt.180.) dif=360.-dif + if(dif.gt.ctdif) goto 20 + enddo + enddo + iold(iter)=iran + iter=iter+1 + if(iter.gt.number) goto 20 + goto 10 + + 20 continue + do j=istart,iend + do i=1,4 + vvar(i,j,k)=bvar(i,j,k,i1) + enddo + enddo + + return + end + +ccccccccccccccccccccccccccccccccccccccccccccccccc +ccccccccccccccccccccccccccccccccccccccccccccccccc + subroutine newconf_copy(idum,vvar,i1,istart,iend) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.IOUNITS' + include 'COMMON.CSA' + include 'COMMON.BANK' + include 'COMMON.CHAIN' + include 'COMMON.GEO' + include 'COMMON.TORCNSTR' + include 'COMMON.CONTROL' + real ran1,ran2 + dimension vvar(mxang,maxres,mxch),iold(ntotal) + ctdif=10. + + if (iseed.gt.mxio .or. iseed.lt.1) then + write (iout,*) 'Dimension ERROR in NEWCONF: ISEED',iseed + call mpi_abort(mpi_comm_world,ierror,ierrcode) + endif + do k=1,numch + do j=2,nres-1 + do i=1,4 + vvar(i,j,k)=bvar(i,j,k,iseed) + enddo + enddo + enddo + + + do j=istart,iend + do i=1,4 + vvar(i,j,1)=bvar(i,j,1,i1) + enddo + enddo + + return + end +ccccccccccccccccccccccccccccccccccccccccccccccccc +ccccccccccccccccccccccccccccccccccccccccccccccccc + subroutine newconf_residue_hairpin(idum,vvar,i1,fail) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.IOUNITS' + include 'COMMON.CSA' + include 'COMMON.BANK' + include 'COMMON.CHAIN' + include 'COMMON.GEO' + include 'COMMON.VAR' + real ran1,ran2 + dimension vvar(mxang,maxres,mxch),iold(ntotal) + integer nharp,iharp(4,maxres/3),icipa(maxres/3) + logical fail,not_done + ctdif=10. + + fail=.false. + if (iseed.gt.mxio .or. iseed.lt.1) then + write (iout,*) 'Dimension ERROR in NEWCONF: ISEED',iseed + call mpi_abort(mpi_comm_world,ierror,ierrcode) + endif + do k=1,numch + do j=2,nres-1 + do i=1,4 + vvar(i,j,k)=bvar(i,j,k,iseed) + enddo + enddo + enddo + do k=1,numch + do j=2,nres-1 + theta(j+1)=bvar(1,j,k,i1) + phi(j+2)=bvar(2,j,k,i1) + alph(j)=bvar(3,j,k,i1) + omeg(j)=bvar(4,j,k,i1) + enddo + enddo +c call intout + call chainbuild + call hairpin(.false.,nharp,iharp) + + if (nharp.eq.0) then + fail=.true. + return + endif + + n_used=0 + + DO III=1,NHARP + + not_done = .true. + icount=0 + do while (not_done) + icount=icount+1 + iih=iran_num(1,nharp) + do k=1,n_used + if (iih.eq.icipa(k)) then + iih=0 + goto 22 + endif + enddo + not_done=.false. + n_used=n_used+1 + icipa(n_used)=iih + 22 continue + not_done = not_done .and. icount.le.nharp + enddo + + if (iih.eq.0) then + write (iout,*) "CHUJ NASTAPIL W NEWCONF_RESIDUE_HAIRPIN!!!!" + fail=.true. + return + endif + + istart=iharp(1,iih)+1 + iend=iharp(2,iih) + +cdd write (iout,*) "newconf_residue_hairpin: iih",iih, +cdd & " istart",istart," iend",iend + + do k=1,numch + do j=istart,iend + do i=1,4 + dif=rad2deg*dabs(vvar(i,j,k)-bvar(i,j,k,i1)) + if(dif.gt.180.) dif=360.-dif + if(dif.gt.ctdif) goto 20 + enddo + enddo + enddo + goto 10 + 20 continue + do k=1,numch + do j=istart,iend + do i=1,4 + vvar(i,j,k)=bvar(i,j,k,i1) + enddo + enddo + enddo +c do j=1,numch +c do l=2,nres-1 +c write (iout,'(4f8.3)') (rad2deg*vvar(i,l,j),i=1,4) +c enddo +c enddo + return + 10 continue + ENDDO + + fail=.true. + + return + end +ccccccccccccccccccccccccccccccccccccccccccccccccc +ccccccccccccccccccccccccccccccccccccccccccccccccc + subroutine gen_hairpin + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.IOUNITS' + include 'COMMON.CSA' + include 'COMMON.BANK' + include 'COMMON.CHAIN' + include 'COMMON.GEO' + include 'COMMON.VAR' + include 'COMMON.HAIRPIN' + +c write (iout,*) 'Entering GEN_HAIRPIN' + do iters=1,nseed + i1=is(iters) + do k=1,numch + do j=2,nres-1 + theta(j+1)=bvar(1,j,k,i1) + phi(j+2)=bvar(2,j,k,i1) + alph(j)=bvar(3,j,k,i1) + omeg(j)=bvar(4,j,k,i1) + enddo + enddo + call chainbuild + call hairpin(.false.,nharp_seed(iters),iharp_seed(1,1,iters)) + enddo + + nharp_tot=0 + do iters=1,nseed + nharp_tot=nharp_tot+nharp_seed(iters) + nharp_use(iters)=4*nharp_seed(iters) + do j=1,nharp_seed(iters) + iharp_use(0,j,iters)=4 + do k=1,4 + iharp_use(k,j,iters)=0 + enddo + enddo + enddo + + write (iout,*) 'GEN_HAIRPIN: nharp_tot',nharp_tot +cdd do i=1,nseed +cdd write (iout,*) 'seed',i +cdd write (iout,*) 'nharp_seed',nharp_seed(i), +cdd & ' nharp_use',nharp_use(i) +cd write (iout,*) 'iharp_seed, iharp_use' +cd do j=1,nharp_seed(i) +cd write (iout,'(7i3)') iharp_seed(1,j,i),iharp_seed(2,j,i), +cd & (iharp_use(k,j,i),k=0,4) +cd enddo +cdd enddo + return + end + +ccccccccccccccccccccccccccccccccccccccccccccccccc +ccccccccccccccccccccccccccccccccccccccccccccccccc + subroutine select_frag(nn,nh,nl,ns,nb,i_csa) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.IOUNITS' + include 'COMMON.CSA' + include 'COMMON.BANK' + include 'COMMON.CHAIN' + include 'COMMON.GEO' + include 'COMMON.VAR' + include 'COMMON.HAIRPIN' + include 'COMMON.DISTFIT' + character*50 linia + integer isec(maxres) + + + nn=0 + nh=0 + nl=0 + ns=0 + nb=0 +cd write (iout,*) 'Entering select_frag' + do i1=1,nbank + do i=1,nres + isec(i)=0 + enddo + do k=1,numch + do j=2,nres-1 + theta(j+1)=bvar(1,j,k,i1) + phi(j+2)=bvar(2,j,k,i1) + alph(j)=bvar(3,j,k,i1) + omeg(j)=bvar(4,j,k,i1) + enddo + enddo + call chainbuild +cd write (iout,*) ' -- ',i1,' -- ' + call secondary2(.false.) +c +c bvar_frag nn==pair of nonlocal strands in beta sheet (loop>4) +c strands > 4 residues; used by N7 and N16 +c + do j=1,nbfrag +c +Ctest 09/12/02 bfrag(2,j)-bfrag(1,j).gt.3 +c + do i=bfrag(1,j),bfrag(2,j) + isec(i)=1 + enddo + do i=bfrag(4,j),bfrag(3,j),sign(1,bfrag(3,j)-bfrag(4,j)) + isec(i)=1 + enddo + + if ( (bfrag(3,j).lt.bfrag(4,j) .or. + & bfrag(4,j)-bfrag(2,j).gt.4) .and. + & bfrag(2,j)-bfrag(1,j).gt.4 ) then + nn=nn+1 + + + if (bfrag(3,j).lt.bfrag(4,j)) then + write(linia,'(a6,i3,a1,i3,a1,i3,a1,i3)') + & "select",bfrag(1,j)-1,"-",bfrag(2,j)-1 + & ,",",bfrag(3,j)-1,"-",bfrag(4,j)-1 + else + write(linia,'(a6,i3,a1,i3,a1,i3,a1,i3)') + & "select",bfrag(1,j)-1,"-",bfrag(2,j)-1 + & ,",",bfrag(4,j)-1,"-",bfrag(3,j)-1 + + endif +cd call write_pdb(i_csa*1000+nn+nh,linia,0d0) + + bvar_frag(nn,1)=i1 + bvar_frag(nn,2)=4 + do i=1,4 + bvar_frag(nn,i+2)=bfrag(i,j) + enddo + endif + enddo + +c +c hvar_frag nh==helices; used by N8 and N9 +c + do j=1,nhfrag + + do i=hfrag(1,j),hfrag(2,j) + isec(i)=2 + enddo + + if ( hfrag(2,j)-hfrag(1,j).gt.4 ) then + nh=nh+1 + +cd write(linia,'(a6,i3,a1,i3)') +cd & "select",hfrag(1,j)-1,"-",hfrag(2,j)-1 +cd call write_pdb(i_csa*1000+nn+nh,linia,0d0) + + hvar_frag(nh,1)=i1 + hvar_frag(nh,2)=hfrag(1,j) + hvar_frag(nh,3)=hfrag(2,j) + endif + enddo + + +cv write(iout,'(i4,1pe12.4,1x,1000i1)') +cv & i1,bene(i1),(isec(i),i=1,nres) +cv write(linia,'(i4,1x,1000i1)') +cv & i1,(isec(i),i=1,nres) +cv call write_pdb(i_csa*1000+i1,linia,bene(i1)) +c +c lvar_frag nl==loops; used by N14 +c + i=1 + nl1=nl + do while (i.lt.nres) + if (isec(i).eq.0) then + nl=nl+1 + lvar_frag(nl,1)=i1 + lvar_frag(nl,2)=i + i=i+1 + do while (isec(i).eq.0.and.i.le.nres) + i=i+1 + enddo + lvar_frag(nl,3)=i-1 + if (lvar_frag(nl,3)-lvar_frag(nl,2).lt.1) nl=nl-1 + endif + i=i+1 + enddo +cd write(iout,'(4i5)') (i,(lvar_frag(i,ii),ii=1,3),i=nl1+1,nl) + +c +c svar_frag ns==an secondary structure element; used by N15 +c + i=1 + ns1=ns + do while (i.lt.nres) + if (isec(i).gt.0) then + ns=ns+1 + svar_frag(ns,1)=i1 + svar_frag(ns,2)=i + i=i+1 + do while (isec(i).gt.0.and.isec(i-1).eq.isec(i) + & .and.i.le.nres) + i=i+1 + enddo + svar_frag(ns,3)=i-1 + if (svar_frag(ns,3)-svar_frag(ns,2).lt.1) ns=ns-1 + endif + if (isec(i).eq.0) i=i+1 + enddo +cd write(iout,'(4i5)') (i,(svar_frag(i,ii),ii=1,3),i=ns1+1,ns) + +c +c avar_frag nb==any pair of beta strands; used by N17 +c + do j=1,nbfrag + nb=nb+1 + avar_frag(nb,1)=i1 + do i=1,4 + avar_frag(nb,i+1)=bfrag(i,j) + enddo + enddo + + enddo + + return + end +#endif diff --git a/source/unres/src_CSA/readrtns_csa.F b/source/unres/src_CSA/readrtns_csa.F index d9c1695..a070596 100644 --- a/source/unres/src_CSA/readrtns_csa.F +++ b/source/unres/src_CSA/readrtns_csa.F @@ -138,7 +138,7 @@ C Set up the time limit (caution! The time must be input in minutes!) call readi(controlcard,'MAXGEN',maxgen,10000) call readi(controlcard,'MAXOVERLAP',maxoverlap,1000) call readi(controlcard,"KDIAG",kdiag,0) - call readi(controlcard,"RESCALE_MODE",rescale_mode,1) + call readi(controlcard,"RESCALE_MODE",rescale_mode,0) if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) & write (iout,*) "RESCALE_MODE",rescale_mode split_ene=index(controlcard,'SPLIT_ENE').gt.0 @@ -380,7 +380,7 @@ C bad(i,1)=scalscp*bad(i,1) bad(i,2)=scalscp*bad(i,2) enddo - call rescale_weights(t_bath) +c call rescale_weights(t_bath) if(me.eq.king.or..not.out1file) & write (iout,22) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor, & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3, @@ -1154,6 +1154,9 @@ c!bankt call readi(minimcard,'MINFUN',minfun,maxmin) call reada(minimcard,'TOLF',tolf,1.0D-2) call reada(minimcard,'RTOLF',rtolf,1.0D-4) + print_min_stat=min0(index(minimcard,'PRINT_MIN_STAT'),1) + print_min_res=min0(index(minimcard,'PRINT_MIN_RES'),1) + print_min_ini=min0(index(minimcard,'PRINT_MIN_INI'),1) write (iout,'(/80(1h*)/20x,a/80(1h*))') & 'Options in energy minimization:' write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)') diff --git a/source/unres/src_CSA/sc_move.F b/source/unres/src_CSA/sc_move.F index a7a4f64..b6837fd 100644 --- a/source/unres/src_CSA/sc_move.F +++ b/source/unres/src_CSA/sc_move.F @@ -15,7 +15,9 @@ crc implicit none c Includes implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.GEO' include 'COMMON.VAR' include 'COMMON.HEADER' diff --git a/source/unres/src_CSA/test.F b/source/unres/src_CSA/test.F index 4c7a728..a065af9 100644 --- a/source/unres/src_CSA/test.F +++ b/source/unres/src_CSA/test.F @@ -1,7 +1,9 @@ subroutine test implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.GEO' include 'COMMON.VAR' include 'COMMON.INTERACT' @@ -116,7 +118,9 @@ c call write_pdb(999,'full min',etot) subroutine test_n16 implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.GEO' include 'COMMON.VAR' include 'COMMON.INTERACT' @@ -157,13 +161,21 @@ c call geom_to_var(nvar,var) if (minim) then +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,var,iretcode,nfun) write(iout,*)'------------------------------------------------' write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun, & '+ DIST eval',ieval +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)')' Time for full min.',time1-time0, & nfun/(time1-time0),' eval/s' @@ -296,7 +308,9 @@ c------------------------------------------ subroutine test11 implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.GEO' include 'COMMON.CHAIN' include 'COMMON.IOUNITS' @@ -955,13 +969,21 @@ c c call contact_cp_min(varia,ifun,iconf,linia,debug) if (minim) then +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,varia,iretcode,nfun) write(iout,*)'------------------------------------------------' write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun, & '+ DIST eval',ifun +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)')' Time for full min.',time1-time0, & nfun/(time1-time0),' eval/s' @@ -994,7 +1016,9 @@ c-------------------------------------------------------- subroutine test3 implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.GEO' include 'COMMON.CHAIN' include 'COMMON.IOUNITS' @@ -1143,13 +1167,21 @@ cd-------------------------- c call contact_cp_min(varia,ieval,in_pdb,linia,debug) if (minim) then +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,varia,iretcode,nfun) write(iout,*)'------------------------------------------------' write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun, & '+ DIST eval',ieval +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)')' Time for full min.',time1-time0, & nfun/(time1-time0),' eval/s' @@ -1177,7 +1209,9 @@ c subroutine test__ implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.GEO' include 'COMMON.CHAIN' include 'COMMON.IOUNITS' @@ -1278,13 +1312,21 @@ c------------------------------------------------------- ifun=-1 call contact_cp(varia,varia2,iff,ifun,7) if (minim) then +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,varia,iretcode,nfun) write(iout,*)'------------------------------------------------' write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun, & '+ DIST eval',ifun +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)')' Time for full min.',time1-time0, & nfun/(time1-time0),' eval/s' @@ -1666,7 +1708,9 @@ c----------------------------------------------------------- subroutine contact_cp2(var,var2,iff,ieval,in_pdb) implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.SBRIDGE' include 'COMMON.FFIELD' include 'COMMON.IOUNITS' @@ -1725,15 +1769,11 @@ c----------------------------------------------------------- enddo call chainbuild -cd call write_pdb(3,'combined structure',0d0) -cd time0=MPI_WTIME() NX=NRES-3 NY=((NRES-4)*(NRES-5))/2 call distfit(.true.,200) -cd time1=MPI_WTIME() -cd write (iout,'(a,f6.2,a)') ' Time for distfit ',time1-time0,' sec' ipot0=ipot maxmin0=maxmin @@ -1744,13 +1784,9 @@ cd write (iout,'(a,f6.2,a)') ' Time for distfit ',time1-time0,' sec' maxmin=2000 maxfun=5000 call geom_to_var(nvar,var) -cd time0=MPI_WTIME() call minimize(etot,var,iretcode,nfun) write(iout,*)'SUMSL return code is',iretcode,' eval SOFT',nfun -cd time1=MPI_WTIME() -cd write (iout,'(a,f6.2,f8.2,a)')' Time for soft min.',time1-time0, -cd & nfun/(time1-time0),' SOFT eval/s' call var_to_geom(nvar,var) call chainbuild @@ -1789,19 +1825,9 @@ cd call write_pdb(in_pdb,linia,etot) ipot=ipot0 maxmin=maxmin0 maxfun=maxfun0 -cd time0=MPI_WTIME() call minimize(etot,var,iretcode,nfun) -cd write(iout,*)'SUMSL DIST return code is',iretcode,' eval ',nfun ieval=nfun -cd time1=MPI_WTIME() -cd write (iout,'(a,f6.2,f8.2,a)')' Time for DIST min.',time1-time0, -cd & nfun/(time1-time0),' eval/s' -cd call var_to_geom(nvar,var) -cd call chainbuild -cd call write_pdb(6,'dist structure',etot) - - nhpb= nhpb0 link_start=1 link_end=nhpb @@ -1985,7 +2011,9 @@ c output : var,ieval c implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.SBRIDGE' include 'COMMON.FFIELD' include 'COMMON.IOUNITS' @@ -2008,7 +2036,11 @@ c if (debug) then call chainbuild call write_pdb(1000+in_pdb,'combined structure',0d0) - time0=MPI_WTIME() +#ifdef MPI + time0=MPI_WTIME() +#else + time0=tcpu() +#endif endif c @@ -2063,10 +2095,18 @@ cd call etotal(energy(0)) cd call enerprint(energy(0)) cd call check_eint +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif cdtest call minimize(etot,var,iretcode,nfun) cdtest write(iout,*)'SUMSL return code is',iretcode,' eval SDIST',nfun +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif cd call etotal(energy(0)) cd call enerprint(energy(0)) @@ -2091,7 +2131,11 @@ c wang=wang01 ctest-------------------------------------------------- if(debug) then - time1=MPI_WTIME() +#ifdef MPI + time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,a)')' Time for distfit ',time1-time0,' sec' call write_pdb(2000+in_pdb,'distfit structure',0d0) endif @@ -2114,11 +2158,19 @@ c cde change=reduce(var) cde if (check_var(var,info)) write(iout,*) 'error before soft' +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,var,iretcode,nfun) write(iout,*)'SUMSL return code is',iretcode,' eval SOFT',nfun +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)')' Time for soft min.',time1-time0, & nfun/(time1-time0),' SOFT eval/s' if (debug) then @@ -2192,7 +2244,11 @@ c switch off freezing of 2D and c run full UNRES optimization with constrains c mask_r=.false. +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif cde change=reduce(var) cde if (check_var(var,info)) then cde write(iout,*) 'error before dist' @@ -2213,7 +2269,11 @@ cde endif write(iout,*)'SUMSL DIST return code is',iretcode,' eval ',nfun ieval=ieval+nfun +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)')' Time for dist min.',time1-time0, & nfun/(time1-time0),' eval/s' cde call etotal(energy(0)) @@ -2239,7 +2299,9 @@ c-------------------------------------------------------- subroutine softreg implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.GEO' include 'COMMON.CHAIN' include 'COMMON.IOUNITS' @@ -2344,11 +2406,19 @@ c maxmin=2000 maxfun=4000 call geom_to_var(nvar,var) +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,var,iretcode,nfun) write(iout,*)'SUMSL return code is',iretcode,' eval SOFT',nfun +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)')' Time for soft min.',time1-time0, & nfun/(time1-time0),' SOFT eval/s' if (debug) then @@ -2364,13 +2434,21 @@ c wang=wang0 maxmin=maxmin0 maxfun=maxfun0 +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,var,iretcode,nfun) write(iout,*)'SUMSL MASK DIST return code is',iretcode, & ' eval ',nfun ieval=nfun +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)') & ' Time for mask dist min.',time1-time0, & nfun/(time1-time0),' eval/s' @@ -2394,12 +2472,20 @@ c wstrain=wstrain0 +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,var,iretcode,nfun) write(iout,*)'SUMSL MASK return code is',iretcode,' eval ',nfun ieval=ieval+nfun +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)')' Time for mask min.',time1-time0, & nfun/(time1-time0),' eval/s' @@ -2426,14 +2512,22 @@ c wstrain=wstrain0/ico +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,var,iretcode,nfun) write(iout,'(a10,f6.3,a14,i3,a6,i5)') & ' SUMSL DIST',wstrain,' return code is',iretcode, & ' eval ',nfun ieval=nfun +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)') & ' Time for dist min.',time1-time0, & nfun/(time1-time0),' eval/s' @@ -2454,13 +2548,21 @@ c c if (minim) then +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,var,iretcode,nfun) write(iout,*)'------------------------------------------------' write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun, & '+ DIST eval',ieval +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)')' Time for full min.',time1-time0, & nfun/(time1-time0),' eval/s' @@ -2477,7 +2579,9 @@ c subroutine beta_slide(i1,i2,i3,i4,i5,ieval,ij) implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.GEO' include 'COMMON.VAR' include 'COMMON.INTERACT' @@ -2596,19 +2700,11 @@ cd print *,i,j wstrain=wstrain0/ico -cv time0=MPI_WTIME() call minimize(etot,var,iretcode,nfun) write(iout,'(a10,f6.3,a14,i3,a6,i5)') & ' SUMSL DIST',wstrain,' return code is',iretcode, & ' eval ',nfun ieval=ieval+nfun -cv time1=MPI_WTIME() -cv write (iout,'(a,f6.2,f8.2,a)') -cv & ' Time for dist min.',time1-time0, -cv & nfun/(time1-time0),' eval/s' -cv call var_to_geom(nvar,var) -cv call chainbuild -cv call write_pdb(ij*100+ico,'dist cons',etot) enddo c @@ -2635,7 +2731,9 @@ cd print *,nft_sc,etot subroutine beta_zip(i1,i2,ieval,ij) implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.GEO' include 'COMMON.VAR' include 'COMMON.INTERACT' @@ -2677,16 +2775,11 @@ c do ico=1,5 wstrain=wstrain0/ico -cv time0=MPI_WTIME() call minimize(etot,var,iretcode,nfun) write(iout,'(a10,f6.3,a14,i3,a6,i5)') & ' SUMSL DIST',wstrain,' return code is',iretcode, & ' eval ',nfun ieval=ieval+nfun -cv time1=MPI_WTIME() -cv write (iout,'(a,f6.2,f8.2,a)') -cv & ' Time for dist min.',time1-time0, -cv & nfun/(time1-time0),' eval/s' c do not comment the next line call var_to_geom(nvar,var) cv call chainbuild diff --git a/source/unres/src_CSA/together.F b/source/unres/src_CSA/together.F index 5737b48..8bc9d7a 100644 --- a/source/unres/src_CSA/together.F +++ b/source/unres/src_CSA/together.F @@ -1,3 +1,4 @@ +#ifdef MPI Subroutine together c feeds tasks for parallel processing implicit real*8 (a-h,o-z) @@ -718,6 +719,17 @@ cccccccccccccccccccccccccccccc return end +#else + Subroutine together +c feeds tasks for parallel processing + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.IOUNITS' + write (iout,*) "Unsupported option for the serial version" + return + end +#endif +#ifdef MPI c------------------------------------------------- subroutine feedin(nconf,nft) c sends out starting conformations and receives results of energy minimization @@ -1278,3 +1290,4 @@ c---------------------------------------------------------- #endif return end +#endif diff --git a/source/unres/src_CSA/unres_csa.F b/source/unres/src_CSA/unres_csa.F index 51d6bca..00f9e19 100644 --- a/source/unres/src_CSA/unres_csa.F +++ b/source/unres/src_CSA/unres_csa.F @@ -148,6 +148,7 @@ c include 'COMMON.MD' common /srutu/ icall double precision energy(0:n_ene) double precision energy_long(0:n_ene),energy_short(0:n_ene) + double precision varia(maxvar) if (indpdb.eq.0) call chainbuild c time00=MPI_Wtime() call chainbuild_cart @@ -266,8 +267,8 @@ c enddo totT=1.d0 eq_time=0.0d0 c call read_fragments - read(inp,*) t_bath - call rescale_weights(t_bath) +c read(inp,*) t_bath +c call rescale_weights(t_bath) call chainbuild_cart call cartprint call intout @@ -302,6 +303,7 @@ C This method works only with parallel machines! return end c--------------------------------------------------------------------------- +#ifdef MPI subroutine exec_mult_eeval_or_minim implicit real*8 (a-h,o-z) include 'DIMENSIONS' @@ -540,5 +542,13 @@ c Broadcast the order to compute internal coordinates to the slaves. enddo return end +#else + subroutine exec_mult_eeval_or_minim + include 'DIMENSIONS' + include 'COMMON.IOUNITS' + write (iout,*) "Unsupported option in serial version" + return + end +#endif c--------------------------------------------------------------------------- diff --git a/source/unres/src_MD-M/COMMON.MINIM b/source/unres/src_MD-M/COMMON.MINIM index 7845d42..e44f9cd 100644 --- a/source/unres/src_MD-M/COMMON.MINIM +++ b/source/unres/src_MD-M/COMMON.MINIM @@ -1,4 +1,5 @@ double precision tolf,rtolf - integer maxfun,maxmin,minfun,minmin - common /minimm/ tolf,rtolf,maxfun,maxmin, - & minfun,minmin + integer maxfun,maxmin,minfun,minmin, + & print_min_ini,print_min_stat,print_min_res + common /minimm/ tolf,rtolf,maxfun,maxmin,minfun,minmin, + & print_min_ini,print_min_stat,print_min_res diff --git a/source/unres/src_MD-M/Makefile b/source/unres/src_MD-M/Makefile index f407efd..d3206a8 100644 --- a/source/unres/src_MD-M/Makefile +++ b/source/unres/src_MD-M/Makefile @@ -23,7 +23,7 @@ FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include -BIN = ../bin/unres_Tc_procor_oldparm_em64-D-symetr.exe +BIN = ../../../bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe #LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich xdrf/libxdrf.a #LIBS = -L$(INSTALL_DIR)/lib_ifort -lmpich xdrf/libxdrf.a LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/libxdrf.a -g -d2 -CA -CB diff --git a/source/unres/src_MD-M/cinfo.f b/source/unres/src_MD-M/cinfo.f index 52036e6..9f45b51 100644 --- a/source/unres/src_MD-M/cinfo.f +++ b/source/unres/src_MD-M/cinfo.f @@ -1,14 +1,14 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 2 3 3385 +C 2 3 3386 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 2.3 build 3385' - write(iout,*)'compiled Mon Feb 20 13:36:59 2012' - write(iout,*)'compiled by aks255@matrix.chem.cornell.edu' + write(iout,*)'Version 2.3 build 3386' + write(iout,*)'compiled Thu Jun 14 07:00:49 2012' + write(iout,*)'compiled by adam@matrix.chem.cornell.edu' write(iout,*)'OS name: Linux ' - write(iout,*)'OS release: 2.6.34.8-68.fc13.x86_64 ' - write(iout,*)'OS version: #1 SMP Thu Feb 17 15:03:58 UTC 2011 ' + write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 ' + write(iout,*)'OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 ' write(iout,*)'flags:' write(iout,*)'CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \\' write(iout,*)' -DPGI -DSPLITELE -DISNAN -DAMD64 \\' @@ -22,7 +22,7 @@ C 2 3 3385 write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...' write(iout,*)'FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include' write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...' - write(iout,*)'BIN = ../bin/unres_Tc_procor_oldparm_em64-D-sym...' + write(iout,*)'BIN = ../../../bin/unres/MD-M/unres_Tc_procor_o...' write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/l...' write(iout,*)'ARCH = LINUX' write(iout,*)'PP = /lib/cpp -P' diff --git a/source/unres/src_MD-M/minimize_p.F b/source/unres/src_MD-M/minimize_p.F index 902dde2..06c7a73 100644 --- a/source/unres/src_MD-M/minimize_p.F +++ b/source/unres/src_MD-M/minimize_p.F @@ -44,14 +44,14 @@ c DO WHILE (NOT_DONE) * controls output iv(19)=2 * selects output unit -c iv(21)=iout iv(21)=0 + if (print_min_ini+print_min_stat+print_min_res.gt.0) iv(21)=iout * 1 means to print out result - iv(22)=0 + iv(22)=print_min_res * 1 means to print out summary stats - iv(23)=0 + iv(23)=print_min_stat * 1 means to print initial x and d - iv(24)=0 + iv(24)=print_min_ini * min val for v(radfac) default is 0.1 v(24)=0.1D0 * max val for v(radfac) default is 4.0 @@ -435,14 +435,14 @@ c---------------------------------------------------------- * controls output iv(19)=2 * selects output unit -c iv(21)=iout - iv(21)=0 + iv(21)=0 + if (print_min_ini+print_min_stat+print_min_res.gt.0) iv(21)=iout * 1 means to print out result - iv(22)=0 + iv(22)=print_min_res * 1 means to print out summary stats - iv(23)=0 + iv(23)=print_min_stat * 1 means to print initial x and d - iv(24)=0 + iv(24)=print_min_ini * min val for v(radfac) default is 0.1 v(24)=0.1D0 * max val for v(radfac) default is 4.0 diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F index 65f3980..68ae6f4 100644 --- a/source/unres/src_MD-M/readrtns_CSA.F +++ b/source/unres/src_MD-M/readrtns_CSA.F @@ -139,7 +139,7 @@ C Set up the time limit (caution! The time must be input in minutes!) call readi(controlcard,'MAXGEN',maxgen,10000) call readi(controlcard,'MAXOVERLAP',maxoverlap,1000) call readi(controlcard,"KDIAG",kdiag,0) - call readi(controlcard,"RESCALE_MODE",rescale_mode,1) + call readi(controlcard,"RESCALE_MODE",rescale_mode,2) if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) & write (iout,*) "RESCALE_MODE",rescale_mode split_ene=index(controlcard,'SPLIT_ENE').gt.0 @@ -1650,6 +1650,9 @@ c---------------------------------------------------------------------------- call readi(minimcard,'MINFUN',minfun,maxmin) call reada(minimcard,'TOLF',tolf,1.0D-2) call reada(minimcard,'RTOLF',rtolf,1.0D-4) + print_min_stat=min0(index(minimcard,'PRINT_MIN_STAT'),1) + print_min_res=min0(index(minimcard,'PRINT_MIN_RES'),1) + print_min_ini=min0(index(minimcard,'PRINT_MIN_INI'),1) write (iout,'(/80(1h*)/20x,a/80(1h*))') & 'Options in energy minimization:' write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)') diff --git a/source/unres/src_MD-M/tmptmp b/source/unres/src_MD-M/tmptmp index fb6f043..54e7a36 100644 --- a/source/unres/src_MD-M/tmptmp +++ b/source/unres/src_MD-M/tmptmp @@ -1 +1 @@ -aks255 +adam diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F index ff1d572..127056b 100644 --- a/source/unres/src_MD-M/unres.F +++ b/source/unres/src_MD-M/unres.F @@ -188,6 +188,7 @@ c--------------------------------------------------------------------------- common /srutu/ icall double precision energy(0:n_ene) double precision energy_long(0:n_ene),energy_short(0:n_ene) + double precision varia(maxvar) if (indpdb.eq.0) call chainbuild time00=MPI_Wtime() call chainbuild_cart diff --git a/source/unres/src_MD/COMMON.MINIM b/source/unres/src_MD/COMMON.MINIM index 7845d42..e44f9cd 100644 --- a/source/unres/src_MD/COMMON.MINIM +++ b/source/unres/src_MD/COMMON.MINIM @@ -1,4 +1,5 @@ double precision tolf,rtolf - integer maxfun,maxmin,minfun,minmin - common /minimm/ tolf,rtolf,maxfun,maxmin, - & minfun,minmin + integer maxfun,maxmin,minfun,minmin, + & print_min_ini,print_min_stat,print_min_res + common /minimm/ tolf,rtolf,maxfun,maxmin,minfun,minmin, + & print_min_ini,print_min_stat,print_min_res diff --git a/source/unres/src_MD/Makefile b/source/unres/src_MD/Makefile index 8453cdd..6584c5e 120000 --- a/source/unres/src_MD/Makefile +++ b/source/unres/src_MD/Makefile @@ -1 +1 @@ -Makefile_MPICH_ifort \ No newline at end of file +Makefile_single_ifort \ No newline at end of file diff --git a/source/unres/src_MD/Makefile_MPICH_ifort b/source/unres/src_MD/Makefile_MPICH_ifort index 3ca0bb3..89d0b76 100644 --- a/source/unres/src_MD/Makefile_MPICH_ifort +++ b/source/unres/src_MD/Makefile_MPICH_ifort @@ -1,16 +1,4 @@ -#-DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -#INSTALL_DIR = /users/local/mpi64/mpich-1.2.7p1/ -#INSTALL_DIR = /users/local/mpich2-1.3.1/ INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh -#INSTALL_DIR = /users/software/mpich2.x86_64/ FC= ifort diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f index 52ac711..3438039 100644 --- a/source/unres/src_MD/cinfo.f +++ b/source/unres/src_MD/cinfo.f @@ -1,29 +1,30 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 2 5 64 +C 2 5 66 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 2.5 build 64' - write(iout,*)'compiled Mon Jun 11 09:53:12 2012' + write(iout,*)'Version 2.5 build 66' + write(iout,*)'compiled Thu Jun 14 06:40:11 2012' write(iout,*)'compiled by adam@matrix.chem.cornell.edu' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 ' write(iout,*)'OS version:', & ' #1 SMP Tue May 3 09:23:03 UTC 2011 ' write(iout,*)'flags:' - write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' - write(iout,*)'FC= ifort' - write(iout,*)'OPT = -O3 -ip -w ' - write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include ' + write(iout,*)'FC = ifort' + write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include' write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...' - write(iout,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include ' + write(iout,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include' write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...' - write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...' + write(iout,*)'CC = cc' + write(iout,*)'CFLAGS = -DLINUX -DPGI -c' + write(iout,*)'OPT = -O3 -ip -w' + write(iout,*)'LIBS = -Lxdrf -lxdrf' write(iout,*)'ARCH = LINUX' write(iout,*)'PP = /lib/cpp -P' write(iout,*)'object = unres.o arcos.o cartprint.o chainbuild...' write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...' - write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...' + write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_ifort_si...' write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...' write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...' write(iout,*)'++++ End of compile info ++++' diff --git a/source/unres/src_MD/minimize_p.F b/source/unres/src_MD/minimize_p.F index 1de3824..c7922c7 100644 --- a/source/unres/src_MD/minimize_p.F +++ b/source/unres/src_MD/minimize_p.F @@ -44,14 +44,14 @@ c DO WHILE (NOT_DONE) * controls output iv(19)=2 * selects output unit -c iv(21)=iout iv(21)=0 + if (print_min_ini+print_min_stat+print_min_res.gt.0) iv(21)=iout * 1 means to print out result - iv(22)=0 + iv(22)=print_min_res * 1 means to print out summary stats - iv(23)=0 + iv(23)=print_min_stat * 1 means to print initial x and d - iv(24)=0 + iv(24)=print_min_ini * min val for v(radfac) default is 0.1 v(24)=0.1D0 * max val for v(radfac) default is 4.0 @@ -435,14 +435,14 @@ c common /przechowalnia/ v * controls output iv(19)=2 * selects output unit -c iv(21)=iout - iv(21)=0 + iv(21)=0 + if (print_min_ini+print_min_stat+print_min_res.gt.0) iv(21)=iout * 1 means to print out result - iv(22)=0 + iv(22)=print_min_res * 1 means to print out summary stats - iv(23)=0 + iv(23)=print_min_stat * 1 means to print initial x and d - iv(24)=0 + iv(24)=print_min_ini * min val for v(radfac) default is 0.1 v(24)=0.1D0 * max val for v(radfac) default is 4.0 diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index 4d8eb72..34b73d9 100644 --- a/source/unres/src_MD/readrtns.F +++ b/source/unres/src_MD/readrtns.F @@ -138,7 +138,7 @@ C Set up the time limit (caution! The time must be input in minutes!) call readi(controlcard,'MAXGEN',maxgen,10000) call readi(controlcard,'MAXOVERLAP',maxoverlap,1000) call readi(controlcard,"KDIAG",kdiag,0) - call readi(controlcard,"RESCALE_MODE",rescale_mode,1) + call readi(controlcard,"RESCALE_MODE",rescale_mode,2) if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) & write (iout,*) "RESCALE_MODE",rescale_mode split_ene=index(controlcard,'SPLIT_ENE').gt.0 @@ -1813,6 +1813,9 @@ c---------------------------------------------------------------------------- call readi(minimcard,'MINFUN',minfun,maxmin) call reada(minimcard,'TOLF',tolf,1.0D-2) call reada(minimcard,'RTOLF',rtolf,1.0D-4) + print_min_stat=min0(index(minimcard,'PRINT_MIN_STAT'),1) + print_min_res=min0(index(minimcard,'PRINT_MIN_RES'),1) + print_min_ini=min0(index(minimcard,'PRINT_MIN_INI'),1) write (iout,'(/80(1h*)/20x,a/80(1h*))') & 'Options in energy minimization:' write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)') diff --git a/source/unres/src_MD/unres.F b/source/unres/src_MD/unres.F index 02f3fb6..053eec6 100644 --- a/source/unres/src_MD/unres.F +++ b/source/unres/src_MD/unres.F @@ -190,6 +190,7 @@ c--------------------------------------------------------------------------- common /srutu/ icall double precision energy(0:n_ene) double precision energy_long(0:n_ene),energy_short(0:n_ene) + double precision varia(maxvar) if (indpdb.eq.0) call chainbuild #ifdef MPI time00=MPI_Wtime() diff --git a/source/unres/src_MIN/COMMON.MINIM b/source/unres/src_MIN/COMMON.MINIM index 7845d42..e44f9cd 100644 --- a/source/unres/src_MIN/COMMON.MINIM +++ b/source/unres/src_MIN/COMMON.MINIM @@ -1,4 +1,5 @@ double precision tolf,rtolf - integer maxfun,maxmin,minfun,minmin - common /minimm/ tolf,rtolf,maxfun,maxmin, - & minfun,minmin + integer maxfun,maxmin,minfun,minmin, + & print_min_ini,print_min_stat,print_min_res + common /minimm/ tolf,rtolf,maxfun,maxmin,minfun,minmin, + & print_min_ini,print_min_stat,print_min_res diff --git a/source/unres/src_MIN/DIMENSIONS b/source/unres/src_MIN/DIMENSIONS index e9c0e9b..8f3f01c 100644 --- a/source/unres/src_MIN/DIMENSIONS +++ b/source/unres/src_MIN/DIMENSIONS @@ -16,7 +16,7 @@ C Max. number of coarse-grain processors parameter (max_cg_procs=maxprocs) C Max. number of AA residues integer maxres - parameter (maxres=800) + parameter (maxres=100) C Appr. max. number of interaction sites integer maxres2,maxres6,mmaxres2 parameter (maxres2=2*maxres,maxres6=6*maxres) diff --git a/source/unres/src_MIN/MP.F b/source/unres/src_MIN/MP.F index b08897c..09bf922 100644 --- a/source/unres/src_MIN/MP.F +++ b/source/unres/src_MIN/MP.F @@ -501,6 +501,7 @@ C Receive the energies. implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.SETUP' + include 'COMMON.IOUNITS' me=0 myrank=0 fg_rank=0 diff --git a/source/unres/src_MIN/Makefile b/source/unres/src_MIN/Makefile deleted file mode 100644 index 9401083..0000000 --- a/source/unres/src_MIN/Makefile +++ /dev/null @@ -1,92 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DG77 -DISNAN \ - -DSPLITELE -DAMD64 -DLANG0 -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -FC= gfortran - -OPT = -O - -FFLAGS = -c ${OPT} -FFLAGS1 = -c -g -C -FFLAGS2 = -c -g -O0 -FFLAGSE = -c -O3 - - -BIN = ../bin/unres_min_gfortran.exe -LIBS = -#LIBS = -lpthread - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_min.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_min.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o - -unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - - - - diff --git a/source/unres/src_MIN/Makefile b/source/unres/src_MIN/Makefile new file mode 120000 index 0000000..27e5786 --- /dev/null +++ b/source/unres/src_MIN/Makefile @@ -0,0 +1 @@ +Makefile_OLDPARM_ifort \ No newline at end of file diff --git a/source/unres/src_MIN/Makefile_OLDPARM_ifort b/source/unres/src_MIN/Makefile_OLDPARM_ifort index fb51cef..598a89f 100644 --- a/source/unres/src_MIN/Makefile_OLDPARM_ifort +++ b/source/unres/src_MIN/Makefile_OLDPARM_ifort @@ -1,14 +1,6 @@ CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN \ -DSPLITELE -DAMD64 -DLANG0 \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER + -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DPROCOR FC= ifort -g @@ -20,7 +12,7 @@ FFLAGS2 = -c -w -g -O0 FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -BIN = ../bin/unres_Tc_procor_new_em64_nh_hremd_92110_min_sumsl_old.exe +BIN = ../../../bin/unres/MINIM/unres_Tc_procor_new_em64_min_sumsl_old.exe LIBS = -lpthread ARCH = LINUX @@ -29,9 +21,11 @@ PP = /lib/cpp -P all: unres -.SUFFIXES: .F +.SUFFIXES: .F.f .F.o: ${FC} ${FFLAGS} ${CPPFLAGS} $*.F +.f.o: + ${FC} ${FFLAGS} ${CPPFLAGS} $*.f object = unres_min.o arcos.o cartprint.o chainbuild.o initialize_p.o \ @@ -51,7 +45,7 @@ unres: ${object} clean: - /bin/rm *.o *.il + /bin/rm *.o chainbuild.o: chainbuild.F ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F diff --git a/source/unres/src_MIN/energy_p_new_barrier.F b/source/unres/src_MIN/energy_p_new_barrier.F index 00f5681..cd99bdb 100644 --- a/source/unres/src_MIN/energy_p_new_barrier.F +++ b/source/unres/src_MIN/energy_p_new_barrier.F @@ -1448,7 +1448,7 @@ C logical lprn evdw=0.0D0 ccccc energy_dec=.false. -c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon +c write(iout,*) 'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon evdw=0.0D0 evdw_p=0.0D0 evdw_m=0.0D0 diff --git a/source/unres/src_MIN/minimize_p.F b/source/unres/src_MIN/minimize_p.F index 5252faa..1721510 100644 --- a/source/unres/src_MIN/minimize_p.F +++ b/source/unres/src_MIN/minimize_p.F @@ -27,11 +27,7 @@ c common /przechowalnia/ v icall = 1 - - NOT_DONE=.TRUE. - -c DO WHILE (NOT_DONE) - +c print *,"liv",liv," lv",lv call deflt(2,iv,liv,lv,v) * 12 means fresh start, dont call deflt iv(1)=12 @@ -42,16 +38,16 @@ c DO WHILE (NOT_DONE) if (maxmin.eq.0) maxmin=1000 iv(18)=maxmin * controls output - iv(19)=2 + iv(19)=2 * selects output unit -c iv(21)=iout - iv(21)=iout + iv(21)=0 + if (print_min_ini+print_min_stat+print_min_res.gt.0) iv(21)=iout * 1 means to print out result - iv(22)=1 + iv(22)=print_min_res * 1 means to print out summary stats - iv(23)=1 + iv(23)=print_min_stat * 1 means to print initial x and d - iv(24)=1 + iv(24)=print_min_ini * min val for v(radfac) default is 0.1 v(24)=0.1D0 * max val for v(radfac) default is 4.0 @@ -79,10 +75,6 @@ c v(25)=4.0D0 d(i)=1.0D-1 enddo cd print *,'Calling SUMSL' -c call var_to_geom(nvar,x) -c call chainbuild -c call etotal(energia(0)) -c etot = energia(0) IF (mask_r) THEN call x2xx(x,xx,nvar_restr) call sumsl(nvar_restr,d,xx,func_restr,grad_restr, @@ -94,25 +86,15 @@ c etot = energia(0) etot=v(10) iretcode=iv(1) cd print *,'Exit SUMSL; return code:',iretcode,' energy:',etot -cd write (iout,'(/a,i4/)') 'SUMSL return code:',iv(1) -c call intout -c change=reduce(x) + write (iout,'(/a,i4,a,f15.5/)') 'SUMSL return code:',iv(1), + & " energy",etot call var_to_geom(nvar,x) -c if (change) then -c write (iout,'(a)') 'Reduction worked, minimizing again...' -c else -c not_done=.false. -c endif - call chainbuild -c call etotal(energia(0)) -c etot=energia(0) -c call enerprint(energia(0)) +c call chainbuild +c call etotal(energia(0)) +c etot=energia(0) +c call enerprint(energia(0)) nfun=iv(6) -c write (*,*) 'Processor',MyID,' leaves MINIMIZE.' - -c ENDDO ! NOT_DONE - return end #ifdef MPI @@ -435,14 +417,13 @@ c common /przechowalnia/ v * controls output iv(19)=2 * selects output unit - iv(21)=iout -c iv(21)=0 + if (print_min_ini+print_min_stat+print_min_res.gt.0) iv(21)=iout * 1 means to print out result - iv(22)=1 + iv(22)=print_min_res * 1 means to print out summary stats - iv(23)=1 + iv(23)=print_min_stat * 1 means to print initial x and d - iv(24)=1 + iv(24)=print_min_ini * min val for v(radfac) default is 0.1 v(24)=0.1D0 * max val for v(radfac) default is 4.0 diff --git a/source/unres/src_MIN/readrtns_min.F b/source/unres/src_MIN/readrtns_min.F index 8aa0305..b6f8e2e 100644 --- a/source/unres/src_MIN/readrtns_min.F +++ b/source/unres/src_MIN/readrtns_min.F @@ -66,16 +66,11 @@ C #endif include 'COMMON.IOUNITS' include 'COMMON.TIME1' -c include 'COMMON.THREAD' include 'COMMON.SBRIDGE' include 'COMMON.CONTROL' include 'COMMON.MCM' -c include 'COMMON.MAP' include 'COMMON.HEADER' -c include 'COMMON.CSA' include 'COMMON.CHAIN' -c include 'COMMON.MUCA' -c include 'COMMON.MD' include 'COMMON.FFIELD' include 'COMMON.SETUP' COMMON /MACHSW/ KDIAG,ICORFL,IXDR @@ -137,7 +132,7 @@ C Set up the time limit (caution! The time must be input in minutes!) call readi(controlcard,'MAXGEN',maxgen,10000) call readi(controlcard,'MAXOVERLAP',maxoverlap,1000) call readi(controlcard,"KDIAG",kdiag,0) - call readi(controlcard,"RESCALE_MODE",rescale_mode,1) + call readi(controlcard,"RESCALE_MODE",rescale_mode,0) if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) & write (iout,*) "RESCALE_MODE",rescale_mode split_ene=index(controlcard,'SPLIT_ENE').gt.0 @@ -360,7 +355,7 @@ C 12/1/95 Added weight for the multi-body term WCORR bad(i,1)=scalscp*bad(i,1) bad(i,2)=scalscp*bad(i,2) enddo - call rescale_weights(t_bath) +c call rescale_weights(t_bath) if(me.eq.king.or..not.out1file) & write (iout,22) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor, & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3, @@ -754,9 +749,9 @@ c call gen_rand_conf(itmp,*31) endif C Generate distance constraints, if the PDB structure is to be regularized. - if (nthread.gt.0) then - call read_threadbase - endif +c if (nthread.gt.0) then +c call read_threadbase +c endif call setup_var if (me.eq.king .or. .not. out1file) & call intout @@ -1040,6 +1035,9 @@ cd enddo call readi(minimcard,'MINFUN',minfun,maxmin) call reada(minimcard,'TOLF',tolf,1.0D-2) call reada(minimcard,'RTOLF',rtolf,1.0D-4) + print_min_stat=min0(index(minimcard,'PRINT_MIN_STAT'),1) + print_min_res=min0(index(minimcard,'PRINT_MIN_RES'),1) + print_min_ini=min0(index(minimcard,'PRINT_MIN_INI'),1) write (iout,'(/80(1h*)/20x,a/80(1h*))') & 'Options in energy minimization:' write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)') diff --git a/source/unres/src_MIN/unres_min.F b/source/unres/src_MIN/unres_min.F index e7b09ab..1e97d6e 100644 --- a/source/unres/src_MIN/unres_min.F +++ b/source/unres/src_MIN/unres_min.F @@ -67,15 +67,6 @@ C write (iout,'(80(1h*)/)') endif call flush(iout) -C -c if (modecalc.eq.-2) then -c call test -c stop -c else if (modecalc.eq.-1) then -c write(iout,*) "call check_sc_map next" -c call check_bond -c stop -c endif #ifdef MPI if (fg_rank.gt.0) then C Fine-grain slaves just do energy and gradient components. @@ -84,26 +75,8 @@ C Fine-grain slaves just do energy and gradient components. #endif if (modecalc.eq.0) then call exec_eeval_or_minim -c else if (modecalc.eq.1) then -c call exec_regularize -c else if (modecalc.eq.2) then -c call exec_thread -c else if (modecalc.eq.3 .or. modecalc .eq.6) then -c call exec_MC -c else if (modecalc.eq.4) then -c call exec_mult_eeval_or_minim else if (modecalc.eq.5) then call exec_checkgrad -c else if (ModeCalc.eq.7) then -c call exec_map -c else if (ModeCalc.eq.8) then -c call exec_CSA -c else if (modecalc.eq.11) then -c call exec_softreg -c else if (modecalc.eq.12) then -c call exec_MD -c else if (modecalc.eq.14) then -c call exec_MREMD else write (iout,'(a)') 'This calculation type is not supported', & ModeCalc @@ -142,33 +115,23 @@ c--------------------------------------------------------------------------- include 'COMMON.VAR' include 'COMMON.IOUNITS' include 'COMMON.FFIELD' -c include 'COMMON.REMD' -c include 'COMMON.MD' include 'COMMON.SBRIDGE' common /srutu/ icall - double precision energy(0:n_ene) + double precision energy(0:n_ene),varia(maxvar) double precision energy_long(0:n_ene),energy_short(0:n_ene) if (indpdb.eq.0) call chainbuild -c time00=MPI_Wtime() +#ifdef MPI + time00=MPI_Wtime() +#else + time00=tcpu() +#endif call chainbuild_cart -c if (split_ene) then -c print *,"Processor",myrank," after chainbuild" -c icall=1 -c call etotal_long(energy_long(0)) -c write (iout,*) "Printing long range energy" -c call enerprint(energy_long(0)) -c call etotal_short(energy_short(0)) -c write (iout,*) "Printing short range energy" -c call enerprint(energy_short(0)) -c do i=0,n_ene -c energy(i)=energy_long(i)+energy_short(i) -c write (iout,*) i,energy_long(i),energy_short(i),energy(i) -c enddo -c write (iout,*) "Printing long+short range energy" -c call enerprint(energy(0)) -c endif call etotal(energy(0)) -c time_ene=MPI_Wtime()-time00 +#ifdef MPI + time_ene=MPI_Wtime()-time00 +#else + time_ene=tcpu() +#endif write (iout,*) "Time for energy evaluation",time_ene print *,"after etotal" etota = energy(0) @@ -180,7 +143,11 @@ c call secondary2(.true.) if (dccart) then print *, 'Calling MINIM_DC' -c time1=MPI_WTIME() +#ifdef MPI + time1=MPI_WTIME() +#else + time1=tcpu() +#endif call minim_dc(etot,iretcode,nfun) else if (indpdb.ne.0) then @@ -189,11 +156,19 @@ c time1=MPI_WTIME() endif call geom_to_var(nvar,varia) print *,'Calling MINIMIZE.' -c time1=MPI_WTIME() +#ifdef MPI + time1=MPI_WTIME() +#else + time1=tcpu() +#endif call minimize(etot,varia,iretcode,nfun) endif print *,'SUMSL return code is',iretcode,' eval ',nfun -c evals=nfun/(MPI_WTIME()-time1) +#ifdef MPI + evals=nfun/(MPI_WTIME()-time1) +#else + evals=nfun/(tcpu()-time1) +#endif print *,'# eval/s',evals print *,'refstr=',refstr c call hairpin(.true.,nharp,iharp) @@ -266,8 +241,6 @@ c enddo totT=1.d0 eq_time=0.0d0 c call read_fragments - read(inp,*) t_bath - call 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