From: Cezary Czaplewski Date: Thu, 24 Mar 2016 14:53:10 +0000 (+0100) Subject: ctest the first static disulfide test ene/min cart X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=f51580b07599cf085ce9867770100304ff4f371b ctest the first static disulfide test ene/min cart --- diff --git a/ctest/1ei0.pdb b/ctest/1ei0.pdb new file mode 100644 index 0000000..9609c6d --- /dev/null +++ b/ctest/1ei0.pdb @@ -0,0 +1,698 @@ +HEADER CELL CYCLE 23-FEB-00 1EI0 +TITLE NMR STRUCTURE OF THE ALPHA-HELICAL HAIRPIN OF P8MTCP1 +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: P8MTCP1; +COMPND 3 CHAIN: A; +COMPND 4 FRAGMENT: ALPHA-HELICAL HAIRPIN MOTIF OF P8MTCP1; +COMPND 5 SYNONYM: MATURE T-CELL PROLIFERATION-1 TYPE A; +COMPND 6 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 SYNTHETIC: YES; +SOURCE 3 OTHER_DETAILS: THE SEQUENCE IS FOUND NATURALLY IN HOMO +SOURCE 4 SAPIENS (HUMANS). +KEYWDS HELIX-TURN-HELIX, DISULFIDE BRIDGES +EXPDTA NMR, MINIMIZED AVERAGE STRUCTURE +AUTHOR P.BARTHE,S.ROCHETTE,C.VITA,C.ROUMESTAND +REVDAT 1 23-FEB-01 1EI0 0 +JRNL AUTH P.BARTHE,S.ROCHETTE,C.VITA,C.ROUMESTAND +JRNL TITL SYNTHESIS AND NMR SOLUTION STRUCTURE OF AN +JRNL TITL 2 ALPHA-HELICAL HAIRPIN STAPLED WITH TWO DISULFIDE +JRNL TITL 3 BRIDGES. +JRNL REF PROTEIN SCI. V. 9 942 2000 +JRNL REFN ASTM PRCIEI US ISSN 0961-8368 +REMARK 1 +REMARK 2 +REMARK 2 RESOLUTION. NOT APPLICABLE. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : AMBER 4.1 +REMARK 3 AUTHORS : PEARLMAN +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A +REMARK 3 TOTAL OF 322 RESTRAINTS, 285 ARE NOE-DERIVED DISTANCE +REMARK 3 CONSTRAINTS, 29 DIHEDRAL ANGLE RESTRAINTS, NO DISTANCE +REMARK 3 RESTRAINTS FROM HYDROGEN BONDS. +REMARK 4 +REMARK 4 1EI0 COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 25-FEB-2000. +REMARK 100 THE RCSB ID CODE IS RCSB010592. +REMARK 210 +REMARK 210 EXPERIMENTAL DETAILS +REMARK 210 EXPERIMENT TYPE : NMR +REMARK 210 TEMPERATURE (KELVIN) : 293.00 +REMARK 210 PH : 5.50 +REMARK 210 IONIC STRENGTH : 0 +REMARK 210 PRESSURE : AMBIENT +REMARK 210 SAMPLE CONTENTS : 2MM ALPHA2-P8 +REMARK 210 +REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY +REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ +REMARK 210 SPECTROMETER MODEL : AMX +REMARK 210 SPECTROMETER MANUFACTURER : BRUKER +REMARK 210 +REMARK 210 STRUCTURE DETERMINATION. +REMARK 210 SOFTWARE USED : UXNMR 94, GIFA 4.2, +REMARK 210 DIANA 2.1 +REMARK 210 METHOD USED : DISTANCE GEOMETRY, +REMARK 210 MOLECULAR DYNAMICS +REMARK 210 +REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL +REMARK 210 CONFORMERS, NUMBER SUBMITTED : NULL +REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL +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 900 +REMARK 900 RELATED ENTRIES +REMARK 900 RELATED ID: 1HP8 RELATED DB: PDB +REMARK 900 AVERAGE NMR STRUCTURE OF P8MTCP1 +REMARK 900 RELATED ID: 2HP8 RELATED DB: PDB +REMARK 900 30 BEST NMR STRUCTURES OF P8MTCP1 +REMARK 999 +REMARK 999 SEQUENCE +REMARK 999 THE 4 MUTATIONS ARE DUE TO SYNTHESIS PROCEDURES. +DBREF 1EI0 A 1 38 SWS P56277 MTC1_HUMAN 5 42 +SEQADV 1EI0 ALA A 8 SWS P56277 CYS 12 SEE REMARK 999 +SEQADV 1EI0 LEU A 20 SWS P56277 MET 24 SEE REMARK 999 +SEQADV 1EI0 LYS A 32 SWS P56277 ARG 36 SEE REMARK 999 +SEQADV 1EI0 ALA A 35 SWS P56277 CYS 39 SEE REMARK 999 +SEQRES 1 A 38 ASP PRO CYS GLN LYS GLN ALA ALA GLU ILE GLN LYS CYS +SEQRES 2 A 38 LEU GLN ALA ASN SER TYR LEU GLU SER LYS CYS GLN ALA +SEQRES 3 A 38 VAL ILE GLN GLU LEU LYS LYS CYS ALA ALA GLN TYR +HELIX 1 1 CYS A 3 ASN A 17 1 15 +HELIX 2 2 LEU A 20 LYS A 23 5 4 +HELIX 3 3 CYS A 24 TYR A 38 1 15 +SSBOND 1 CYS A 3 CYS A 34 +SSBOND 2 CYS A 13 CYS A 24 +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 +ATOM 1 N ASP A 1 6.608 13.604 0.992 1.00 0.00 N +ATOM 2 CA ASP A 1 5.940 13.464 -0.292 1.00 0.00 C +ATOM 3 C ASP A 1 4.484 13.008 -0.040 1.00 0.00 C +ATOM 4 O ASP A 1 4.148 12.816 1.128 1.00 0.00 O +ATOM 5 CB ASP A 1 6.784 12.556 -1.212 1.00 0.00 C +ATOM 6 CG ASP A 1 6.704 11.044 -0.956 1.00 0.00 C +ATOM 7 OD1 ASP A 1 7.788 10.412 -0.976 1.00 0.00 O +ATOM 8 OD2 ASP A 1 5.580 10.500 -0.848 1.00 0.00 O +ATOM 9 H ASP A 1 5.952 13.416 1.748 1.00 0.00 H +ATOM 10 HA ASP A 1 5.904 14.456 -0.740 1.00 0.00 H +ATOM 11 1HB ASP A 1 6.508 12.732 -2.248 1.00 0.00 H +ATOM 12 2HB ASP A 1 7.828 12.864 -1.124 1.00 0.00 H +ATOM 13 N PRO A 2 3.620 12.868 -1.072 1.00 0.00 N +ATOM 14 CA PRO A 2 2.256 12.356 -0.936 1.00 0.00 C +ATOM 15 C PRO A 2 2.176 11.032 -0.164 1.00 0.00 C +ATOM 16 O PRO A 2 1.832 11.036 1.016 1.00 0.00 O +ATOM 17 CB PRO A 2 1.692 12.280 -2.372 1.00 0.00 C +ATOM 18 CG PRO A 2 2.504 13.328 -3.120 1.00 0.00 C +ATOM 19 CD PRO A 2 3.876 13.212 -2.460 1.00 0.00 C +ATOM 20 HA PRO A 2 1.636 13.076 -0.400 1.00 0.00 H +ATOM 21 1HB PRO A 2 1.876 11.308 -2.832 1.00 0.00 H +ATOM 22 2HB PRO A 2 0.628 12.504 -2.396 1.00 0.00 H +ATOM 23 1HG PRO A 2 2.552 13.116 -4.188 1.00 0.00 H +ATOM 24 2HG PRO A 2 2.092 14.320 -2.940 1.00 0.00 H +ATOM 25 1HD PRO A 2 4.428 12.396 -2.936 1.00 0.00 H +ATOM 26 2HD PRO A 2 4.420 14.148 -2.556 1.00 0.00 H +ATOM 27 N CYS A 3 2.452 9.896 -0.824 1.00 0.00 N +ATOM 28 CA CYS A 3 2.116 8.568 -0.308 1.00 0.00 C +ATOM 29 C CYS A 3 3.120 7.480 -0.708 1.00 0.00 C +ATOM 30 O CYS A 3 2.744 6.308 -0.804 1.00 0.00 O +ATOM 31 CB CYS A 3 0.708 8.204 -0.792 1.00 0.00 C +ATOM 32 SG CYS A 3 -0.540 9.516 -0.716 1.00 0.00 S +ATOM 33 H CYS A 3 2.764 9.964 -1.780 1.00 0.00 H +ATOM 34 HA CYS A 3 2.088 8.600 0.776 1.00 0.00 H +ATOM 35 1HB CYS A 3 0.772 7.856 -1.820 1.00 0.00 H +ATOM 36 2HB CYS A 3 0.360 7.384 -0.160 1.00 0.00 H +ATOM 37 N GLN A 4 4.380 7.832 -0.980 1.00 0.00 N +ATOM 38 CA GLN A 4 5.376 6.840 -1.396 1.00 0.00 C +ATOM 39 C GLN A 4 5.576 5.760 -0.316 1.00 0.00 C +ATOM 40 O GLN A 4 5.764 4.596 -0.664 1.00 0.00 O +ATOM 41 CB GLN A 4 6.696 7.536 -1.748 1.00 0.00 C +ATOM 42 CG GLN A 4 7.684 6.600 -2.460 1.00 0.00 C +ATOM 43 CD GLN A 4 9.016 7.252 -2.856 1.00 0.00 C +ATOM 44 OE1 GLN A 4 9.844 6.612 -3.492 1.00 0.00 O +ATOM 45 NE2 GLN A 4 9.280 8.508 -2.508 1.00 0.00 N +ATOM 46 H GLN A 4 4.668 8.804 -0.892 1.00 0.00 H +ATOM 47 HA GLN A 4 5.000 6.352 -2.296 1.00 0.00 H +ATOM 48 1HB GLN A 4 6.480 8.376 -2.412 1.00 0.00 H +ATOM 49 2HB GLN A 4 7.152 7.908 -0.828 1.00 0.00 H +ATOM 50 1HG GLN A 4 7.908 5.752 -1.816 1.00 0.00 H +ATOM 51 2HG GLN A 4 7.212 6.220 -3.368 1.00 0.00 H +ATOM 52 1HE2 GLN A 4 10.176 8.864 -2.796 1.00 0.00 H +ATOM 53 2HE2 GLN A 4 8.648 9.088 -1.956 1.00 0.00 H +ATOM 54 N LYS A 5 5.472 6.116 0.972 1.00 0.00 N +ATOM 55 CA LYS A 5 5.468 5.148 2.068 1.00 0.00 C +ATOM 56 C LYS A 5 4.340 4.148 1.888 1.00 0.00 C +ATOM 57 O LYS A 5 4.592 2.952 1.932 1.00 0.00 O +ATOM 58 CB LYS A 5 5.344 5.836 3.436 1.00 0.00 C +ATOM 59 CG LYS A 5 6.712 6.016 4.116 1.00 0.00 C +ATOM 60 CD LYS A 5 7.036 7.480 4.420 1.00 0.00 C +ATOM 61 CE LYS A 5 6.264 8.016 5.628 1.00 0.00 C +ATOM 62 NZ LYS A 5 5.060 8.772 5.236 1.00 0.00 N +ATOM 63 H LYS A 5 5.300 7.088 1.184 1.00 0.00 H +ATOM 64 HA LYS A 5 6.392 4.568 2.020 1.00 0.00 H +ATOM 65 1HB LYS A 5 4.828 6.792 3.320 1.00 0.00 H +ATOM 66 2HB LYS A 5 4.732 5.220 4.096 1.00 0.00 H +ATOM 67 1HG LYS A 5 6.728 5.440 5.044 1.00 0.00 H +ATOM 68 2HG LYS A 5 7.504 5.624 3.484 1.00 0.00 H +ATOM 69 1HD LYS A 5 8.100 7.536 4.652 1.00 0.00 H +ATOM 70 2HD LYS A 5 6.836 8.080 3.532 1.00 0.00 H +ATOM 71 1HE LYS A 5 5.980 7.184 6.276 1.00 0.00 H +ATOM 72 2HE LYS A 5 6.920 8.680 6.192 1.00 0.00 H +ATOM 73 1HZ LYS A 5 5.328 9.560 4.668 1.00 0.00 H +ATOM 74 2HZ LYS A 5 4.436 8.176 4.712 1.00 0.00 H +ATOM 75 3HZ LYS A 5 4.584 9.104 6.060 1.00 0.00 H +ATOM 76 N GLN A 6 3.112 4.620 1.676 1.00 0.00 N +ATOM 77 CA GLN A 6 1.976 3.744 1.448 1.00 0.00 C +ATOM 78 C GLN A 6 2.232 2.868 0.228 1.00 0.00 C +ATOM 79 O GLN A 6 2.004 1.672 0.316 1.00 0.00 O +ATOM 80 CB GLN A 6 0.648 4.496 1.272 1.00 0.00 C +ATOM 81 CG GLN A 6 0.144 5.176 2.552 1.00 0.00 C +ATOM 82 CD GLN A 6 0.724 6.564 2.820 1.00 0.00 C +ATOM 83 OE1 GLN A 6 1.836 6.904 2.432 1.00 0.00 O +ATOM 84 NE2 GLN A 6 -0.040 7.404 3.500 1.00 0.00 N +ATOM 85 H GLN A 6 2.964 5.628 1.700 1.00 0.00 H +ATOM 86 HA GLN A 6 1.880 3.080 2.308 1.00 0.00 H +ATOM 87 1HB GLN A 6 0.712 5.208 0.452 1.00 0.00 H +ATOM 88 2HB GLN A 6 -0.100 3.752 1.000 1.00 0.00 H +ATOM 89 1HG GLN A 6 -0.936 5.280 2.440 1.00 0.00 H +ATOM 90 2HG GLN A 6 0.328 4.532 3.412 1.00 0.00 H +ATOM 91 1HE2 GLN A 6 0.276 8.356 3.596 1.00 0.00 H +ATOM 92 2HE2 GLN A 6 -0.944 7.088 3.848 1.00 0.00 H +ATOM 93 N ALA A 7 2.728 3.428 -0.880 1.00 0.00 N +ATOM 94 CA ALA A 7 3.024 2.640 -2.080 1.00 0.00 C +ATOM 95 C ALA A 7 4.036 1.528 -1.768 1.00 0.00 C +ATOM 96 O ALA A 7 3.820 0.372 -2.136 1.00 0.00 O +ATOM 97 CB ALA A 7 3.520 3.560 -3.200 1.00 0.00 C +ATOM 98 H ALA A 7 2.908 4.432 -0.872 1.00 0.00 H +ATOM 99 HA ALA A 7 2.100 2.168 -2.412 1.00 0.00 H +ATOM 100 1HB ALA A 7 2.776 4.332 -3.400 1.00 0.00 H +ATOM 101 2HB ALA A 7 4.464 4.028 -2.920 1.00 0.00 H +ATOM 102 3HB ALA A 7 3.672 2.972 -4.108 1.00 0.00 H +ATOM 103 N ALA A 8 5.116 1.868 -1.056 1.00 0.00 N +ATOM 104 CA ALA A 8 6.124 0.916 -0.612 1.00 0.00 C +ATOM 105 C ALA A 8 5.520 -0.128 0.328 1.00 0.00 C +ATOM 106 O ALA A 8 5.764 -1.316 0.148 1.00 0.00 O +ATOM 107 CB ALA A 8 7.288 1.656 0.052 1.00 0.00 C +ATOM 108 H ALA A 8 5.236 2.848 -0.800 1.00 0.00 H +ATOM 109 HA ALA A 8 6.508 0.396 -1.492 1.00 0.00 H +ATOM 110 1HB ALA A 8 7.720 2.372 -0.648 1.00 0.00 H +ATOM 111 2HB ALA A 8 6.944 2.188 0.940 1.00 0.00 H +ATOM 112 3HB ALA A 8 8.056 0.940 0.344 1.00 0.00 H +ATOM 113 N GLU A 9 4.720 0.280 1.316 1.00 0.00 N +ATOM 114 CA GLU A 9 4.080 -0.620 2.264 1.00 0.00 C +ATOM 115 C GLU A 9 3.008 -1.488 1.600 1.00 0.00 C +ATOM 116 O GLU A 9 2.816 -2.620 2.020 1.00 0.00 O +ATOM 117 CB GLU A 9 3.504 0.164 3.452 1.00 0.00 C +ATOM 118 CG GLU A 9 4.616 0.676 4.376 1.00 0.00 C +ATOM 119 CD GLU A 9 4.052 1.464 5.552 1.00 0.00 C +ATOM 120 OE1 GLU A 9 4.304 2.688 5.600 1.00 0.00 O +ATOM 121 OE2 GLU A 9 3.380 0.828 6.392 1.00 0.00 O +ATOM 122 H GLU A 9 4.584 1.280 1.432 1.00 0.00 H +ATOM 123 HA GLU A 9 4.836 -1.300 2.656 1.00 0.00 H +ATOM 124 1HB GLU A 9 2.900 0.996 3.088 1.00 0.00 H +ATOM 125 2HB GLU A 9 2.856 -0.500 4.028 1.00 0.00 H +ATOM 126 1HG GLU A 9 5.184 -0.172 4.756 1.00 0.00 H +ATOM 127 2HG GLU A 9 5.304 1.308 3.816 1.00 0.00 H +ATOM 128 N ILE A 10 2.344 -1.000 0.544 1.00 0.00 N +ATOM 129 CA ILE A 10 1.428 -1.776 -0.288 1.00 0.00 C +ATOM 130 C ILE A 10 2.224 -2.868 -0.996 1.00 0.00 C +ATOM 131 O ILE A 10 1.828 -4.032 -0.920 1.00 0.00 O +ATOM 132 CB ILE A 10 0.636 -0.856 -1.240 1.00 0.00 C +ATOM 133 CG1 ILE A 10 -0.444 -0.184 -0.376 1.00 0.00 C +ATOM 134 CG2 ILE A 10 -0.036 -1.612 -2.400 1.00 0.00 C +ATOM 135 CD1 ILE A 10 -0.980 1.100 -0.968 1.00 0.00 C +ATOM 136 H ILE A 10 2.488 -0.024 0.300 1.00 0.00 H +ATOM 137 HA ILE A 10 0.684 -2.232 0.368 1.00 0.00 H +ATOM 138 HB ILE A 10 1.304 -0.100 -1.656 1.00 0.00 H +ATOM 139 1HG1 ILE A 10 -1.268 -0.876 -0.216 1.00 0.00 H +ATOM 140 2HG1 ILE A 10 -0.032 0.080 0.596 1.00 0.00 H +ATOM 141 1HG2 ILE A 10 0.720 -2.056 -3.048 1.00 0.00 H +ATOM 142 2HG2 ILE A 10 -0.688 -2.396 -2.016 1.00 0.00 H +ATOM 143 3HG2 ILE A 10 -0.624 -0.924 -3.008 1.00 0.00 H +ATOM 144 1HD1 ILE A 10 -0.184 1.836 -1.064 1.00 0.00 H +ATOM 145 2HD1 ILE A 10 -1.440 0.896 -1.928 1.00 0.00 H +ATOM 146 3HD1 ILE A 10 -1.724 1.484 -0.276 1.00 0.00 H +ATOM 147 N GLN A 11 3.356 -2.520 -1.628 1.00 0.00 N +ATOM 148 CA GLN A 11 4.272 -3.504 -2.212 1.00 0.00 C +ATOM 149 C GLN A 11 4.692 -4.524 -1.152 1.00 0.00 C +ATOM 150 O GLN A 11 4.560 -5.720 -1.376 1.00 0.00 O +ATOM 151 CB GLN A 11 5.528 -2.844 -2.820 1.00 0.00 C +ATOM 152 CG GLN A 11 5.340 -2.256 -4.228 1.00 0.00 C +ATOM 153 CD GLN A 11 5.100 -3.304 -5.316 1.00 0.00 C +ATOM 154 OE1 GLN A 11 5.012 -4.504 -5.072 1.00 0.00 O +ATOM 155 NE2 GLN A 11 4.996 -2.872 -6.564 1.00 0.00 N +ATOM 156 H GLN A 11 3.616 -1.536 -1.644 1.00 0.00 H +ATOM 157 HA GLN A 11 3.740 -4.048 -2.988 1.00 0.00 H +ATOM 158 1HB GLN A 11 5.876 -2.044 -2.172 1.00 0.00 H +ATOM 159 2HB GLN A 11 6.328 -3.584 -2.872 1.00 0.00 H +ATOM 160 1HG GLN A 11 4.516 -1.544 -4.212 1.00 0.00 H +ATOM 161 2HG GLN A 11 6.252 -1.716 -4.480 1.00 0.00 H +ATOM 162 1HE2 GLN A 11 4.848 -3.568 -7.276 1.00 0.00 H +ATOM 163 2HE2 GLN A 11 5.072 -1.892 -6.788 1.00 0.00 H +ATOM 164 N LYS A 12 5.172 -4.052 0.008 1.00 0.00 N +ATOM 165 CA LYS A 12 5.644 -4.872 1.120 1.00 0.00 C +ATOM 166 C LYS A 12 4.552 -5.840 1.572 1.00 0.00 C +ATOM 167 O LYS A 12 4.792 -7.040 1.700 1.00 0.00 O +ATOM 168 CB LYS A 12 6.084 -3.948 2.272 1.00 0.00 C +ATOM 169 CG LYS A 12 7.404 -4.352 2.924 1.00 0.00 C +ATOM 170 CD LYS A 12 7.824 -3.244 3.908 1.00 0.00 C +ATOM 171 CE LYS A 12 9.056 -3.612 4.736 1.00 0.00 C +ATOM 172 NZ LYS A 12 10.248 -3.828 3.896 1.00 0.00 N +ATOM 173 H LYS A 12 5.240 -3.040 0.100 1.00 0.00 H +ATOM 174 HA LYS A 12 6.496 -5.456 0.772 1.00 0.00 H +ATOM 175 1HB LYS A 12 6.216 -2.940 1.896 1.00 0.00 H +ATOM 176 2HB LYS A 12 5.304 -3.904 3.036 1.00 0.00 H +ATOM 177 1HG LYS A 12 7.284 -5.300 3.452 1.00 0.00 H +ATOM 178 2HG LYS A 12 8.168 -4.460 2.152 1.00 0.00 H +ATOM 179 1HD LYS A 12 8.028 -2.324 3.352 1.00 0.00 H +ATOM 180 2HD LYS A 12 7.000 -3.048 4.596 1.00 0.00 H +ATOM 181 1HE LYS A 12 9.260 -2.800 5.432 1.00 0.00 H +ATOM 182 2HE LYS A 12 8.844 -4.516 5.300 1.00 0.00 H +ATOM 183 1HZ LYS A 12 10.084 -4.600 3.264 1.00 0.00 H +ATOM 184 2HZ LYS A 12 10.444 -2.996 3.360 1.00 0.00 H +ATOM 185 3HZ LYS A 12 11.044 -4.040 4.484 1.00 0.00 H +ATOM 186 N CYS A 13 3.348 -5.304 1.784 1.00 0.00 N +ATOM 187 CA CYS A 13 2.176 -6.060 2.172 1.00 0.00 C +ATOM 188 C CYS A 13 1.888 -7.116 1.116 1.00 0.00 C +ATOM 189 O CYS A 13 1.744 -8.284 1.468 1.00 0.00 O +ATOM 190 CB CYS A 13 0.988 -5.120 2.408 1.00 0.00 C +ATOM 191 SG CYS A 13 -0.512 -5.964 2.968 1.00 0.00 S +ATOM 192 H CYS A 13 3.240 -4.300 1.652 1.00 0.00 H +ATOM 193 HA CYS A 13 2.392 -6.564 3.112 1.00 0.00 H +ATOM 194 1HB CYS A 13 1.272 -4.400 3.180 1.00 0.00 H +ATOM 195 2HB CYS A 13 0.764 -4.568 1.496 1.00 0.00 H +ATOM 196 N LEU A 14 1.804 -6.736 -0.164 1.00 0.00 N +ATOM 197 CA LEU A 14 1.508 -7.684 -1.228 1.00 0.00 C +ATOM 198 C LEU A 14 2.568 -8.768 -1.280 1.00 0.00 C +ATOM 199 O LEU A 14 2.216 -9.940 -1.320 1.00 0.00 O +ATOM 200 CB LEU A 14 1.356 -7.016 -2.608 1.00 0.00 C +ATOM 201 CG LEU A 14 -0.132 -6.892 -2.988 1.00 0.00 C +ATOM 202 CD1 LEU A 14 -0.720 -5.640 -2.328 1.00 0.00 C +ATOM 203 CD2 LEU A 14 -0.348 -6.736 -4.500 1.00 0.00 C +ATOM 204 H LEU A 14 1.940 -5.748 -0.392 1.00 0.00 H +ATOM 205 HA LEU A 14 0.572 -8.184 -0.960 1.00 0.00 H +ATOM 206 1HB LEU A 14 1.852 -6.044 -2.636 1.00 0.00 H +ATOM 207 2HB LEU A 14 1.840 -7.648 -3.344 1.00 0.00 H +ATOM 208 HG LEU A 14 -0.636 -7.808 -2.644 1.00 0.00 H +ATOM 209 1HD1 LEU A 14 -0.504 -5.652 -1.264 1.00 0.00 H +ATOM 210 2HD1 LEU A 14 -0.252 -4.748 -2.748 1.00 0.00 H +ATOM 211 3HD1 LEU A 14 -1.788 -5.584 -2.496 1.00 0.00 H +ATOM 212 1HD2 LEU A 14 0.236 -5.896 -4.880 1.00 0.00 H +ATOM 213 2HD2 LEU A 14 -0.064 -7.636 -5.028 1.00 0.00 H +ATOM 214 3HD2 LEU A 14 -1.400 -6.560 -4.708 1.00 0.00 H +ATOM 215 N GLN A 15 3.844 -8.396 -1.236 1.00 0.00 N +ATOM 216 CA GLN A 15 4.976 -9.316 -1.200 1.00 0.00 C +ATOM 217 C GLN A 15 4.804 -10.344 -0.080 1.00 0.00 C +ATOM 218 O GLN A 15 4.968 -11.536 -0.328 1.00 0.00 O +ATOM 219 CB GLN A 15 6.284 -8.524 -1.020 1.00 0.00 C +ATOM 220 CG GLN A 15 7.000 -8.232 -2.348 1.00 0.00 C +ATOM 221 CD GLN A 15 8.108 -9.240 -2.676 1.00 0.00 C +ATOM 222 OE1 GLN A 15 9.164 -8.868 -3.172 1.00 0.00 O +ATOM 223 NE2 GLN A 15 7.924 -10.528 -2.396 1.00 0.00 N +ATOM 224 H GLN A 15 4.016 -7.396 -1.188 1.00 0.00 H +ATOM 225 HA GLN A 15 4.984 -9.864 -2.148 1.00 0.00 H +ATOM 226 1HB GLN A 15 6.076 -7.584 -0.520 1.00 0.00 H +ATOM 227 2HB GLN A 15 6.964 -9.068 -0.364 1.00 0.00 H +ATOM 228 1HG GLN A 15 6.284 -8.192 -3.168 1.00 0.00 H +ATOM 229 2HG GLN A 15 7.460 -7.244 -2.272 1.00 0.00 H +ATOM 230 1HE2 GLN A 15 8.704 -11.136 -2.588 1.00 0.00 H +ATOM 231 2HE2 GLN A 15 7.084 -10.872 -1.956 1.00 0.00 H +ATOM 232 N ALA A 16 4.452 -9.880 1.124 1.00 0.00 N +ATOM 233 CA ALA A 16 4.224 -10.736 2.288 1.00 0.00 C +ATOM 234 C ALA A 16 2.944 -11.588 2.184 1.00 0.00 C +ATOM 235 O ALA A 16 2.772 -12.512 2.972 1.00 0.00 O +ATOM 236 CB ALA A 16 4.192 -9.864 3.544 1.00 0.00 C +ATOM 237 H ALA A 16 4.356 -8.868 1.232 1.00 0.00 H +ATOM 238 HA ALA A 16 5.068 -11.424 2.372 1.00 0.00 H +ATOM 239 1HB ALA A 16 5.116 -9.292 3.624 1.00 0.00 H +ATOM 240 2HB ALA A 16 3.348 -9.176 3.500 1.00 0.00 H +ATOM 241 3HB ALA A 16 4.088 -10.496 4.424 1.00 0.00 H +ATOM 242 N ASN A 17 2.056 -11.292 1.232 1.00 0.00 N +ATOM 243 CA ASN A 17 0.748 -11.912 1.028 1.00 0.00 C +ATOM 244 C ASN A 17 0.640 -12.476 -0.400 1.00 0.00 C +ATOM 245 O ASN A 17 -0.464 -12.644 -0.916 1.00 0.00 O +ATOM 246 CB ASN A 17 -0.344 -10.896 1.376 1.00 0.00 C +ATOM 247 CG ASN A 17 -0.380 -10.620 2.880 1.00 0.00 C +ATOM 248 OD1 ASN A 17 -0.896 -11.408 3.660 1.00 0.00 O +ATOM 249 ND2 ASN A 17 0.172 -9.508 3.328 1.00 0.00 N +ATOM 250 H ASN A 17 2.236 -10.504 0.620 1.00 0.00 H +ATOM 251 HA ASN A 17 0.604 -12.752 1.712 1.00 0.00 H +ATOM 252 1HB ASN A 17 -0.200 -9.972 0.812 1.00 0.00 H +ATOM 253 2HB ASN A 17 -1.300 -11.308 1.088 1.00 0.00 H +ATOM 254 1HD2 ASN A 17 0.144 -9.320 4.316 1.00 0.00 H +ATOM 255 2HD2 ASN A 17 0.688 -8.916 2.672 1.00 0.00 H +ATOM 256 N SER A 18 1.772 -12.768 -1.056 1.00 0.00 N +ATOM 257 CA SER A 18 1.852 -13.408 -2.372 1.00 0.00 C +ATOM 258 C SER A 18 1.068 -12.652 -3.460 1.00 0.00 C +ATOM 259 O SER A 18 0.488 -13.272 -4.348 1.00 0.00 O +ATOM 260 CB SER A 18 1.436 -14.880 -2.252 1.00 0.00 C +ATOM 261 OG SER A 18 2.204 -15.536 -1.264 1.00 0.00 O +ATOM 262 H SER A 18 2.648 -12.536 -0.612 1.00 0.00 H +ATOM 263 HA SER A 18 2.896 -13.392 -2.672 1.00 0.00 H +ATOM 264 1HB SER A 18 0.376 -14.944 -1.992 1.00 0.00 H +ATOM 265 2HB SER A 18 1.588 -15.380 -3.212 1.00 0.00 H +ATOM 266 HG SER A 18 1.868 -16.428 -1.152 1.00 0.00 H +ATOM 267 N TYR A 19 1.052 -11.316 -3.392 1.00 0.00 N +ATOM 268 CA TYR A 19 0.328 -10.408 -4.276 1.00 0.00 C +ATOM 269 C TYR A 19 -1.200 -10.536 -4.152 1.00 0.00 C +ATOM 270 O TYR A 19 -1.928 -10.016 -5.000 1.00 0.00 O +ATOM 271 CB TYR A 19 0.872 -10.452 -5.720 1.00 0.00 C +ATOM 272 CG TYR A 19 2.356 -10.128 -5.836 1.00 0.00 C +ATOM 273 CD1 TYR A 19 2.804 -8.804 -5.648 1.00 0.00 C +ATOM 274 CD2 TYR A 19 3.292 -11.140 -6.116 1.00 0.00 C +ATOM 275 CE1 TYR A 19 4.172 -8.500 -5.680 1.00 0.00 C +ATOM 276 CE2 TYR A 19 4.668 -10.840 -6.184 1.00 0.00 C +ATOM 277 CZ TYR A 19 5.116 -9.516 -5.944 1.00 0.00 C +ATOM 278 OH TYR A 19 6.440 -9.208 -5.976 1.00 0.00 O +ATOM 279 H TYR A 19 1.516 -10.860 -2.604 1.00 0.00 H +ATOM 280 HA TYR A 19 0.560 -9.416 -3.904 1.00 0.00 H +ATOM 281 1HB TYR A 19 0.676 -11.436 -6.156 1.00 0.00 H +ATOM 282 2HB TYR A 19 0.324 -9.728 -6.324 1.00 0.00 H +ATOM 283 HD1 TYR A 19 2.100 -8.008 -5.484 1.00 0.00 H +ATOM 284 HD2 TYR A 19 2.956 -12.156 -6.284 1.00 0.00 H +ATOM 285 HE1 TYR A 19 4.508 -7.484 -5.508 1.00 0.00 H +ATOM 286 HE2 TYR A 19 5.368 -11.628 -6.412 1.00 0.00 H +ATOM 287 HH TYR A 19 7.012 -9.944 -6.204 1.00 0.00 H +ATOM 288 N LEU A 20 -1.704 -11.152 -3.072 1.00 0.00 N +ATOM 289 CA LEU A 20 -3.132 -11.176 -2.772 1.00 0.00 C +ATOM 290 C LEU A 20 -3.532 -9.820 -2.220 1.00 0.00 C +ATOM 291 O LEU A 20 -3.556 -9.568 -1.016 1.00 0.00 O +ATOM 292 CB LEU A 20 -3.544 -12.272 -1.792 1.00 0.00 C +ATOM 293 CG LEU A 20 -3.484 -13.692 -2.380 1.00 0.00 C +ATOM 294 CD1 LEU A 20 -3.624 -14.716 -1.244 1.00 0.00 C +ATOM 295 CD2 LEU A 20 -4.600 -13.932 -3.408 1.00 0.00 C +ATOM 296 H LEU A 20 -1.064 -11.472 -2.356 1.00 0.00 H +ATOM 297 HA LEU A 20 -3.676 -11.340 -3.700 1.00 0.00 H +ATOM 298 1HB LEU A 20 -2.920 -12.196 -0.904 1.00 0.00 H +ATOM 299 2HB LEU A 20 -4.572 -12.056 -1.500 1.00 0.00 H +ATOM 300 HG LEU A 20 -2.520 -13.832 -2.868 1.00 0.00 H +ATOM 301 1HD1 LEU A 20 -2.800 -14.600 -0.540 1.00 0.00 H +ATOM 302 2HD1 LEU A 20 -4.568 -14.568 -0.720 1.00 0.00 H +ATOM 303 3HD1 LEU A 20 -3.592 -15.728 -1.652 1.00 0.00 H +ATOM 304 1HD2 LEU A 20 -5.576 -13.728 -2.964 1.00 0.00 H +ATOM 305 2HD2 LEU A 20 -4.460 -13.292 -4.276 1.00 0.00 H +ATOM 306 3HD2 LEU A 20 -4.572 -14.968 -3.748 1.00 0.00 H +ATOM 307 N GLU A 21 -3.876 -8.964 -3.168 1.00 0.00 N +ATOM 308 CA GLU A 21 -4.308 -7.596 -2.984 1.00 0.00 C +ATOM 309 C GLU A 21 -5.356 -7.468 -1.876 1.00 0.00 C +ATOM 310 O GLU A 21 -5.304 -6.524 -1.092 1.00 0.00 O +ATOM 311 CB GLU A 21 -4.844 -7.076 -4.324 1.00 0.00 C +ATOM 312 CG GLU A 21 -4.616 -5.576 -4.408 1.00 0.00 C +ATOM 313 CD GLU A 21 -5.504 -4.924 -5.460 1.00 0.00 C +ATOM 314 OE1 GLU A 21 -6.536 -4.348 -5.040 1.00 0.00 O +ATOM 315 OE2 GLU A 21 -5.152 -5.012 -6.656 1.00 0.00 O +ATOM 316 H GLU A 21 -3.620 -9.276 -4.096 1.00 0.00 H +ATOM 317 HA GLU A 21 -3.432 -7.020 -2.692 1.00 0.00 H +ATOM 318 1HB GLU A 21 -4.320 -7.548 -5.156 1.00 0.00 H +ATOM 319 2HB GLU A 21 -5.908 -7.304 -4.408 1.00 0.00 H +ATOM 320 1HG GLU A 21 -4.828 -5.132 -3.436 1.00 0.00 H +ATOM 321 2HG GLU A 21 -3.564 -5.416 -4.640 1.00 0.00 H +ATOM 322 N SER A 22 -6.268 -8.440 -1.764 1.00 0.00 N +ATOM 323 CA SER A 22 -7.320 -8.504 -0.760 1.00 0.00 C +ATOM 324 C SER A 22 -6.796 -8.404 0.676 1.00 0.00 C +ATOM 325 O SER A 22 -7.504 -7.872 1.532 1.00 0.00 O +ATOM 326 CB SER A 22 -8.092 -9.820 -0.948 1.00 0.00 C +ATOM 327 OG SER A 22 -8.300 -10.088 -2.324 1.00 0.00 O +ATOM 328 H SER A 22 -6.304 -9.180 -2.456 1.00 0.00 H +ATOM 329 HA SER A 22 -8.004 -7.676 -0.940 1.00 0.00 H +ATOM 330 1HB SER A 22 -7.520 -10.640 -0.512 1.00 0.00 H +ATOM 331 2HB SER A 22 -9.056 -9.748 -0.440 1.00 0.00 H +ATOM 332 HG SER A 22 -8.876 -10.856 -2.408 1.00 0.00 H +ATOM 333 N LYS A 23 -5.560 -8.844 0.952 1.00 0.00 N +ATOM 334 CA LYS A 23 -4.976 -8.772 2.300 1.00 0.00 C +ATOM 335 C LYS A 23 -4.380 -7.388 2.584 1.00 0.00 C +ATOM 336 O LYS A 23 -4.052 -7.072 3.724 1.00 0.00 O +ATOM 337 CB LYS A 23 -3.888 -9.848 2.468 1.00 0.00 C +ATOM 338 CG LYS A 23 -4.404 -11.272 2.176 1.00 0.00 C +ATOM 339 CD LYS A 23 -3.812 -12.344 3.096 1.00 0.00 C +ATOM 340 CE LYS A 23 -4.688 -13.596 3.092 1.00 0.00 C +ATOM 341 NZ LYS A 23 -4.052 -14.688 3.844 1.00 0.00 N +ATOM 342 H LYS A 23 -4.972 -9.216 0.204 1.00 0.00 H +ATOM 343 HA LYS A 23 -5.760 -8.952 3.036 1.00 0.00 H +ATOM 344 1HB LYS A 23 -3.052 -9.628 1.804 1.00 0.00 H +ATOM 345 2HB LYS A 23 -3.524 -9.792 3.496 1.00 0.00 H +ATOM 346 1HG LYS A 23 -5.488 -11.288 2.288 1.00 0.00 H +ATOM 347 2HG LYS A 23 -4.140 -11.536 1.148 1.00 0.00 H +ATOM 348 1HD LYS A 23 -2.824 -12.608 2.732 1.00 0.00 H +ATOM 349 2HD LYS A 23 -3.740 -11.968 4.116 1.00 0.00 H +ATOM 350 1HE LYS A 23 -5.652 -13.352 3.548 1.00 0.00 H +ATOM 351 2HE LYS A 23 -4.856 -13.912 2.060 1.00 0.00 H +ATOM 352 1HZ LYS A 23 -3.180 -14.940 3.400 1.00 0.00 H +ATOM 353 2HZ LYS A 23 -3.864 -14.384 4.788 1.00 0.00 H +ATOM 354 3HZ LYS A 23 -4.664 -15.492 3.864 1.00 0.00 H +ATOM 355 N CYS A 24 -4.264 -6.556 1.548 1.00 0.00 N +ATOM 356 CA CYS A 24 -3.564 -5.276 1.528 1.00 0.00 C +ATOM 357 C CYS A 24 -4.492 -4.148 1.072 1.00 0.00 C +ATOM 358 O CYS A 24 -4.092 -2.988 1.044 1.00 0.00 O +ATOM 359 CB CYS A 24 -2.344 -5.456 0.632 1.00 0.00 C +ATOM 360 SG CYS A 24 -1.260 -6.764 1.256 1.00 0.00 S +ATOM 361 H CYS A 24 -4.576 -6.888 0.640 1.00 0.00 H +ATOM 362 HA CYS A 24 -3.204 -5.016 2.528 1.00 0.00 H +ATOM 363 1HB CYS A 24 -2.664 -5.740 -0.376 1.00 0.00 H +ATOM 364 2HB CYS A 24 -1.792 -4.520 0.580 1.00 0.00 H +ATOM 365 N GLN A 25 -5.760 -4.464 0.788 1.00 0.00 N +ATOM 366 CA GLN A 25 -6.788 -3.504 0.456 1.00 0.00 C +ATOM 367 C GLN A 25 -6.972 -2.468 1.556 1.00 0.00 C +ATOM 368 O GLN A 25 -7.136 -1.300 1.228 1.00 0.00 O +ATOM 369 CB GLN A 25 -8.088 -4.240 0.084 1.00 0.00 C +ATOM 370 CG GLN A 25 -8.228 -4.312 -1.448 1.00 0.00 C +ATOM 371 CD GLN A 25 -8.488 -2.936 -2.076 1.00 0.00 C +ATOM 372 OE1 GLN A 25 -9.036 -2.040 -1.444 1.00 0.00 O +ATOM 373 NE2 GLN A 25 -8.076 -2.728 -3.320 1.00 0.00 N +ATOM 374 H GLN A 25 -5.996 -5.448 0.720 1.00 0.00 H +ATOM 375 HA GLN A 25 -6.444 -2.952 -0.412 1.00 0.00 H +ATOM 376 1HB GLN A 25 -8.084 -5.248 0.496 1.00 0.00 H +ATOM 377 2HB GLN A 25 -8.952 -3.716 0.500 1.00 0.00 H +ATOM 378 1HG GLN A 25 -7.312 -4.736 -1.868 1.00 0.00 H +ATOM 379 2HG GLN A 25 -9.064 -4.972 -1.696 1.00 0.00 H +ATOM 380 1HE2 GLN A 25 -8.264 -1.824 -3.720 1.00 0.00 H +ATOM 381 2HE2 GLN A 25 -7.592 -3.440 -3.872 1.00 0.00 H +ATOM 382 N ALA A 26 -6.828 -2.832 2.836 1.00 0.00 N +ATOM 383 CA ALA A 26 -6.820 -1.872 3.944 1.00 0.00 C +ATOM 384 C ALA A 26 -5.688 -0.840 3.820 1.00 0.00 C +ATOM 385 O ALA A 26 -5.844 0.304 4.248 1.00 0.00 O +ATOM 386 CB ALA A 26 -6.700 -2.636 5.264 1.00 0.00 C +ATOM 387 H ALA A 26 -6.680 -3.812 3.044 1.00 0.00 H +ATOM 388 HA ALA A 26 -7.768 -1.336 3.940 1.00 0.00 H +ATOM 389 1HB ALA A 26 -7.532 -3.332 5.368 1.00 0.00 H +ATOM 390 2HB ALA A 26 -5.760 -3.184 5.300 1.00 0.00 H +ATOM 391 3HB ALA A 26 -6.728 -1.928 6.092 1.00 0.00 H +ATOM 392 N VAL A 27 -4.564 -1.208 3.196 1.00 0.00 N +ATOM 393 CA VAL A 27 -3.412 -0.336 2.996 1.00 0.00 C +ATOM 394 C VAL A 27 -3.676 0.532 1.756 1.00 0.00 C +ATOM 395 O VAL A 27 -3.348 1.720 1.756 1.00 0.00 O +ATOM 396 CB VAL A 27 -2.120 -1.184 2.840 1.00 0.00 C +ATOM 397 CG1 VAL A 27 -0.884 -0.344 3.172 1.00 0.00 C +ATOM 398 CG2 VAL A 27 -2.032 -2.432 3.736 1.00 0.00 C +ATOM 399 H VAL A 27 -4.512 -2.128 2.768 1.00 0.00 H +ATOM 400 HA VAL A 27 -3.312 0.308 3.872 1.00 0.00 H +ATOM 401 HB VAL A 27 -2.044 -1.520 1.808 1.00 0.00 H +ATOM 402 1HG1 VAL A 27 -0.892 0.580 2.604 1.00 0.00 H +ATOM 403 2HG1 VAL A 27 -0.872 -0.112 4.236 1.00 0.00 H +ATOM 404 3HG1 VAL A 27 0.004 -0.924 2.920 1.00 0.00 H +ATOM 405 1HG2 VAL A 27 -2.068 -2.148 4.788 1.00 0.00 H +ATOM 406 2HG2 VAL A 27 -2.848 -3.116 3.528 1.00 0.00 H +ATOM 407 3HG2 VAL A 27 -1.092 -2.948 3.524 1.00 0.00 H +ATOM 408 N ILE A 28 -4.336 -0.016 0.732 1.00 0.00 N +ATOM 409 CA ILE A 28 -4.800 0.704 -0.456 1.00 0.00 C +ATOM 410 C ILE A 28 -5.888 1.716 -0.080 1.00 0.00 C +ATOM 411 O ILE A 28 -5.880 2.812 -0.636 1.00 0.00 O +ATOM 412 CB ILE A 28 -5.248 -0.300 -1.544 1.00 0.00 C +ATOM 413 CG1 ILE A 28 -4.056 -1.180 -1.984 1.00 0.00 C +ATOM 414 CG2 ILE A 28 -5.848 0.416 -2.768 1.00 0.00 C +ATOM 415 CD1 ILE A 28 -4.480 -2.460 -2.700 1.00 0.00 C +ATOM 416 H ILE A 28 -4.544 -1.008 0.796 1.00 0.00 H +ATOM 417 HA ILE A 28 -3.980 1.300 -0.848 1.00 0.00 H +ATOM 418 HB ILE A 28 -6.024 -0.936 -1.120 1.00 0.00 H +ATOM 419 1HG1 ILE A 28 -3.392 -0.608 -2.636 1.00 0.00 H +ATOM 420 2HG1 ILE A 28 -3.480 -1.504 -1.120 1.00 0.00 H +ATOM 421 1HG2 ILE A 28 -6.752 0.948 -2.476 1.00 0.00 H +ATOM 422 2HG2 ILE A 28 -5.132 1.124 -3.180 1.00 0.00 H +ATOM 423 3HG2 ILE A 28 -6.128 -0.304 -3.536 1.00 0.00 H +ATOM 424 1HD1 ILE A 28 -5.120 -3.044 -2.044 1.00 0.00 H +ATOM 425 2HD1 ILE A 28 -5.016 -2.232 -3.620 1.00 0.00 H +ATOM 426 3HD1 ILE A 28 -3.592 -3.044 -2.944 1.00 0.00 H +ATOM 427 N GLN A 29 -6.776 1.412 0.872 1.00 0.00 N +ATOM 428 CA GLN A 29 -7.688 2.408 1.432 1.00 0.00 C +ATOM 429 C GLN A 29 -6.884 3.576 2.008 1.00 0.00 C +ATOM 430 O GLN A 29 -7.212 4.736 1.752 1.00 0.00 O +ATOM 431 CB GLN A 29 -8.596 1.816 2.528 1.00 0.00 C +ATOM 432 CG GLN A 29 -9.584 0.708 2.124 1.00 0.00 C +ATOM 433 CD GLN A 29 -10.328 0.996 0.824 1.00 0.00 C +ATOM 434 OE1 GLN A 29 -11.044 1.984 0.720 1.00 0.00 O +ATOM 435 NE2 GLN A 29 -10.200 0.156 -0.196 1.00 0.00 N +ATOM 436 H GLN A 29 -6.820 0.448 1.196 1.00 0.00 H +ATOM 437 HA GLN A 29 -8.316 2.796 0.624 1.00 0.00 H +ATOM 438 1HB GLN A 29 -7.984 1.452 3.352 1.00 0.00 H +ATOM 439 2HB GLN A 29 -9.184 2.644 2.916 1.00 0.00 H +ATOM 440 1HG GLN A 29 -9.072 -0.240 2.064 1.00 0.00 H +ATOM 441 2HG GLN A 29 -10.320 0.612 2.924 1.00 0.00 H +ATOM 442 1HE2 GLN A 29 -10.756 0.360 -1.008 1.00 0.00 H +ATOM 443 2HE2 GLN A 29 -9.604 -0.672 -0.224 1.00 0.00 H +ATOM 444 N GLU A 30 -5.812 3.280 2.756 1.00 0.00 N +ATOM 445 CA GLU A 30 -4.920 4.288 3.324 1.00 0.00 C +ATOM 446 C GLU A 30 -4.296 5.132 2.208 1.00 0.00 C +ATOM 447 O GLU A 30 -4.360 6.356 2.272 1.00 0.00 O +ATOM 448 CB GLU A 30 -3.864 3.616 4.232 1.00 0.00 C +ATOM 449 CG GLU A 30 -3.656 4.324 5.580 1.00 0.00 C +ATOM 450 CD GLU A 30 -2.808 5.604 5.560 1.00 0.00 C +ATOM 451 OE1 GLU A 30 -2.648 6.180 6.660 1.00 0.00 O +ATOM 452 OE2 GLU A 30 -2.308 5.996 4.484 1.00 0.00 O +ATOM 453 H GLU A 30 -5.596 2.304 2.920 1.00 0.00 H +ATOM 454 HA GLU A 30 -5.536 4.948 3.932 1.00 0.00 H +ATOM 455 1HB GLU A 30 -4.204 2.604 4.468 1.00 0.00 H +ATOM 456 2HB GLU A 30 -2.912 3.520 3.712 1.00 0.00 H +ATOM 457 1HG GLU A 30 -4.628 4.548 6.016 1.00 0.00 H +ATOM 458 2HG GLU A 30 -3.160 3.616 6.248 1.00 0.00 H +ATOM 459 N LEU A 31 -3.756 4.500 1.156 1.00 0.00 N +ATOM 460 CA LEU A 31 -3.228 5.192 -0.024 1.00 0.00 C +ATOM 461 C LEU A 31 -4.296 6.052 -0.700 1.00 0.00 C +ATOM 462 O LEU A 31 -4.008 7.192 -1.056 1.00 0.00 O +ATOM 463 CB LEU A 31 -2.660 4.168 -1.020 1.00 0.00 C +ATOM 464 CG LEU A 31 -2.172 4.736 -2.376 1.00 0.00 C +ATOM 465 CD1 LEU A 31 -0.820 5.424 -2.216 1.00 0.00 C +ATOM 466 CD2 LEU A 31 -2.056 3.632 -3.432 1.00 0.00 C +ATOM 467 H LEU A 31 -3.720 3.480 1.192 1.00 0.00 H +ATOM 468 HA LEU A 31 -2.436 5.868 0.324 1.00 0.00 H +ATOM 469 1HB LEU A 31 -1.828 3.656 -0.540 1.00 0.00 H +ATOM 470 2HB LEU A 31 -3.436 3.436 -1.228 1.00 0.00 H +ATOM 471 HG LEU A 31 -2.888 5.460 -2.756 1.00 0.00 H +ATOM 472 1HD1 LEU A 31 -0.920 6.212 -1.476 1.00 0.00 H +ATOM 473 2HD1 LEU A 31 -0.060 4.712 -1.896 1.00 0.00 H +ATOM 474 3HD1 LEU A 31 -0.516 5.872 -3.164 1.00 0.00 H +ATOM 475 1HD2 LEU A 31 -1.300 2.904 -3.148 1.00 0.00 H +ATOM 476 2HD2 LEU A 31 -3.016 3.132 -3.556 1.00 0.00 H +ATOM 477 3HD2 LEU A 31 -1.776 4.076 -4.392 1.00 0.00 H +ATOM 478 N LYS A 32 -5.520 5.544 -0.896 1.00 0.00 N +ATOM 479 CA LYS A 32 -6.600 6.356 -1.468 1.00 0.00 C +ATOM 480 C LYS A 32 -6.880 7.576 -0.596 1.00 0.00 C +ATOM 481 O LYS A 32 -6.972 8.688 -1.116 1.00 0.00 O +ATOM 482 CB LYS A 32 -7.876 5.528 -1.668 1.00 0.00 C +ATOM 483 CG LYS A 32 -7.832 4.752 -2.988 1.00 0.00 C +ATOM 484 CD LYS A 32 -9.172 4.056 -3.276 1.00 0.00 C +ATOM 485 CE LYS A 32 -8.936 2.620 -3.744 1.00 0.00 C +ATOM 486 NZ LYS A 32 -10.164 2.020 -4.288 1.00 0.00 N +ATOM 487 H LYS A 32 -5.684 4.568 -0.648 1.00 0.00 H +ATOM 488 HA LYS A 32 -6.268 6.736 -2.436 1.00 0.00 H +ATOM 489 1HB LYS A 32 -8.016 4.840 -0.836 1.00 0.00 H +ATOM 490 2HB LYS A 32 -8.732 6.208 -1.700 1.00 0.00 H +ATOM 491 1HG LYS A 32 -7.624 5.444 -3.808 1.00 0.00 H +ATOM 492 2HG LYS A 32 -7.020 4.020 -2.944 1.00 0.00 H +ATOM 493 1HD LYS A 32 -9.792 4.032 -2.380 1.00 0.00 H +ATOM 494 2HD LYS A 32 -9.700 4.616 -4.052 1.00 0.00 H +ATOM 495 1HE LYS A 32 -8.164 2.616 -4.516 1.00 0.00 H +ATOM 496 2HE LYS A 32 -8.588 2.032 -2.896 1.00 0.00 H +ATOM 497 1HZ LYS A 32 -10.900 2.056 -3.592 1.00 0.00 H +ATOM 498 2HZ LYS A 32 -10.460 2.532 -5.108 1.00 0.00 H +ATOM 499 3HZ LYS A 32 -9.988 1.056 -4.544 1.00 0.00 H +ATOM 500 N LYS A 33 -7.000 7.388 0.720 1.00 0.00 N +ATOM 501 CA LYS A 33 -7.268 8.492 1.636 1.00 0.00 C +ATOM 502 C LYS A 33 -6.104 9.488 1.628 1.00 0.00 C +ATOM 503 O LYS A 33 -6.312 10.696 1.580 1.00 0.00 O +ATOM 504 CB LYS A 33 -7.568 7.936 3.036 1.00 0.00 C +ATOM 505 CG LYS A 33 -8.536 8.860 3.792 1.00 0.00 C +ATOM 506 CD LYS A 33 -9.024 8.244 5.108 1.00 0.00 C +ATOM 507 CE LYS A 33 -7.916 8.044 6.152 1.00 0.00 C +ATOM 508 NZ LYS A 33 -7.272 9.312 6.528 1.00 0.00 N +ATOM 509 H LYS A 33 -6.896 6.440 1.088 1.00 0.00 H +ATOM 510 HA LYS A 33 -8.152 9.012 1.264 1.00 0.00 H +ATOM 511 1HB LYS A 33 -8.048 6.960 2.944 1.00 0.00 H +ATOM 512 2HB LYS A 33 -6.644 7.808 3.600 1.00 0.00 H +ATOM 513 1HG LYS A 33 -8.060 9.824 3.980 1.00 0.00 H +ATOM 514 2HG LYS A 33 -9.412 9.032 3.168 1.00 0.00 H +ATOM 515 1HD LYS A 33 -9.792 8.888 5.536 1.00 0.00 H +ATOM 516 2HD LYS A 33 -9.484 7.276 4.904 1.00 0.00 H +ATOM 517 1HE LYS A 33 -8.360 7.592 7.040 1.00 0.00 H +ATOM 518 2HE LYS A 33 -7.164 7.356 5.752 1.00 0.00 H +ATOM 519 1HZ LYS A 33 -6.784 9.712 5.736 1.00 0.00 H +ATOM 520 2HZ LYS A 33 -7.972 9.972 6.844 1.00 0.00 H +ATOM 521 3HZ LYS A 33 -6.608 9.156 7.272 1.00 0.00 H +ATOM 522 N CYS A 34 -4.872 8.972 1.580 1.00 0.00 N +ATOM 523 CA CYS A 34 -3.648 9.736 1.432 1.00 0.00 C +ATOM 524 C CYS A 34 -3.684 10.588 0.160 1.00 0.00 C +ATOM 525 O CYS A 34 -3.404 11.784 0.208 1.00 0.00 O +ATOM 526 CB CYS A 34 -2.472 8.764 1.372 1.00 0.00 C +ATOM 527 SG CYS A 34 -0.904 9.632 1.276 1.00 0.00 S +ATOM 528 H CYS A 34 -4.780 7.960 1.648 1.00 0.00 H +ATOM 529 HA CYS A 34 -3.532 10.388 2.296 1.00 0.00 H +ATOM 530 1HB CYS A 34 -2.496 8.068 2.204 1.00 0.00 H +ATOM 531 2HB CYS A 34 -2.548 8.152 0.476 1.00 0.00 H +ATOM 532 N ALA A 35 -4.020 9.964 -0.972 1.00 0.00 N +ATOM 533 CA ALA A 35 -4.116 10.628 -2.264 1.00 0.00 C +ATOM 534 C ALA A 35 -5.172 11.732 -2.220 1.00 0.00 C +ATOM 535 O ALA A 35 -4.916 12.840 -2.696 1.00 0.00 O +ATOM 536 CB ALA A 35 -4.416 9.600 -3.360 1.00 0.00 C +ATOM 537 H ALA A 35 -4.168 8.960 -0.924 1.00 0.00 H +ATOM 538 HA ALA A 35 -3.148 11.084 -2.476 1.00 0.00 H +ATOM 539 1HB ALA A 35 -3.636 8.840 -3.380 1.00 0.00 H +ATOM 540 2HB ALA A 35 -5.380 9.124 -3.176 1.00 0.00 H +ATOM 541 3HB ALA A 35 -4.448 10.100 -4.328 1.00 0.00 H +ATOM 542 N ALA A 36 -6.336 11.448 -1.620 1.00 0.00 N +ATOM 543 CA ALA A 36 -7.408 12.424 -1.432 1.00 0.00 C +ATOM 544 C ALA A 36 -6.964 13.612 -0.568 1.00 0.00 C +ATOM 545 O ALA A 36 -7.444 14.724 -0.796 1.00 0.00 O +ATOM 546 CB ALA A 36 -8.632 11.732 -0.824 1.00 0.00 C +ATOM 547 H ALA A 36 -6.488 10.496 -1.292 1.00 0.00 H +ATOM 548 HA ALA A 36 -7.688 12.808 -2.412 1.00 0.00 H +ATOM 549 1HB ALA A 36 -8.948 10.904 -1.456 1.00 0.00 H +ATOM 550 2HB ALA A 36 -8.400 11.356 0.172 1.00 0.00 H +ATOM 551 3HB ALA A 36 -9.448 12.452 -0.744 1.00 0.00 H +ATOM 552 N GLN A 37 -6.056 13.404 0.396 1.00 0.00 N +ATOM 553 CA GLN A 37 -5.424 14.488 1.140 1.00 0.00 C +ATOM 554 C GLN A 37 -4.424 15.236 0.252 1.00 0.00 C +ATOM 555 O GLN A 37 -4.592 16.428 0.008 1.00 0.00 O +ATOM 556 CB GLN A 37 -4.720 13.956 2.396 1.00 0.00 C +ATOM 557 CG GLN A 37 -5.656 13.464 3.512 1.00 0.00 C +ATOM 558 CD GLN A 37 -4.892 12.712 4.604 1.00 0.00 C +ATOM 559 OE1 GLN A 37 -5.416 11.800 5.228 1.00 0.00 O +ATOM 560 NE2 GLN A 37 -3.640 13.080 4.860 1.00 0.00 N +ATOM 561 H GLN A 37 -5.764 12.452 0.580 1.00 0.00 H +ATOM 562 HA GLN A 37 -6.184 15.200 1.444 1.00 0.00 H +ATOM 563 1HB GLN A 37 -4.064 13.136 2.120 1.00 0.00 H +ATOM 564 2HB GLN A 37 -4.104 14.760 2.800 1.00 0.00 H +ATOM 565 1HG GLN A 37 -6.172 14.316 3.952 1.00 0.00 H +ATOM 566 2HG GLN A 37 -6.404 12.792 3.088 1.00 0.00 H +ATOM 567 1HE2 GLN A 37 -3.144 12.588 5.580 1.00 0.00 H +ATOM 568 2HE2 GLN A 37 -3.208 13.812 4.316 1.00 0.00 H +ATOM 569 N TYR A 38 -3.352 14.560 -0.188 1.00 0.00 N +ATOM 570 CA TYR A 38 -2.284 15.172 -0.956 1.00 0.00 C +ATOM 571 C TYR A 38 -2.708 15.184 -2.424 1.00 0.00 C +ATOM 572 O TYR A 38 -1.928 15.548 -3.304 1.00 0.00 O +ATOM 573 CB TYR A 38 -0.972 14.392 -0.740 1.00 0.00 C +ATOM 574 CG TYR A 38 -0.316 14.600 0.616 1.00 0.00 C +ATOM 575 CD1 TYR A 38 0.920 15.276 0.704 1.00 0.00 C +ATOM 576 CD2 TYR A 38 -0.900 14.076 1.788 1.00 0.00 C +ATOM 577 CE1 TYR A 38 1.568 15.416 1.944 1.00 0.00 C +ATOM 578 CE2 TYR A 38 -0.280 14.244 3.036 1.00 0.00 C +ATOM 579 CZ TYR A 38 0.964 14.908 3.120 1.00 0.00 C +ATOM 580 OH TYR A 38 1.592 15.064 4.320 1.00 0.00 O +ATOM 581 H TYR A 38 -3.252 13.568 0.020 1.00 0.00 H +ATOM 582 HA TYR A 38 -2.140 16.192 -0.608 1.00 0.00 H +ATOM 583 1HB TYR A 38 -1.160 13.328 -0.880 1.00 0.00 H +ATOM 584 2HB TYR A 38 -0.268 14.700 -1.508 1.00 0.00 H +ATOM 585 HD1 TYR A 38 1.396 15.660 -0.184 1.00 0.00 H +ATOM 586 HD2 TYR A 38 -1.824 13.524 1.728 1.00 0.00 H +ATOM 587 HE1 TYR A 38 2.532 15.900 2.004 1.00 0.00 H +ATOM 588 HE2 TYR A 38 -0.744 13.840 3.920 1.00 0.00 H +ATOM 589 HH TYR A 38 1.136 14.636 5.044 1.00 0.00 H +TER 590 TYR A 38 +CONECT 32 527 +CONECT 191 360 +CONECT 360 191 +CONECT 527 32 +MASTER 59 0 0 3 0 0 0 6 589 1 4 3 +END diff --git a/ctest/1ei0_min.inp b/ctest/1ei0_min.inp new file mode 100644 index 0000000..2deb7ff --- /dev/null +++ b/ctest/1ei0_min.inp @@ -0,0 +1,12 @@ +1ei0 +SEED=-1111333 MINIMIZE pdbstart PDBREF PDBOUT OVERLAP NOSEARCHSC CART +print_min_ini print_min_res print_min_stat MAXMIN=10000 MAXFUN=15000 +WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & +WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 & +CUTOFF=7.00000 WCORR4=0.00000 +1ei0.pdb +4 4 14 25 35 +2 4 35 14 25 +0 diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh index 35350ff..88ded4b 100755 --- a/ctest/prota_unres_energy_check.sh +++ b/ctest/prota_unres_energy_check.sh @@ -170,6 +170,26 @@ elif [ "$1" == "1DKZcut-micro" ]; then exit 0 fi +elif [ "$1" == "1ei0_min" ]; then + extremediff="10.0" # extreme energy difference, comething went terribly wrong + expectenergy="151.3218" # - expected total energy + cutoffdiff="5.0" # energy cutoff variation - more then this rises warning + + refe="134.8382" + startene=`grep ETOT $file|head -1| awk '{print $2*1.0}'` + echo "initial energy=${startene} reference=${refe}" + if [ `echo "a=${startene}-(${refe});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then + echo 'difference ' `echo "a=${startene}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference etot ${refe} greater than 0.01" + exit 1 + fi + + sumsl_return=`grep SUMSL $file|awk '{print $4}'` + echo 'SUMSL return code' $sumsl_return + if [ "$sumsl_return" != "4" ]; then + echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4' + echo 'but not failing this test, it is known problem with dissulfides' +# exit 1 + fi else diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt index c231038..e13e535 100644 --- a/source/unres/src_MD/CMakeLists.txt +++ b/source/unres/src_MD/CMakeLists.txt @@ -419,6 +419,11 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR} @@ -535,6 +540,7 @@ if(NOT UNRES_WITH_MPI) add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 ) add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 ) add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 ) + add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 ) endif(UNRES_MD_FF STREQUAL "E0LL2Y") else(NOT UNRES_WITH_MPI) @@ -562,6 +568,7 @@ else(NOT UNRES_WITH_MPI) add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 ) add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 ) add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 ) + add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 ) endif(UNRES_MD_FF STREQUAL "E0LL2Y") endif(NOT UNRES_WITH_MPI)