X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40011.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40011.pdb;h=02fe20345ccbd391f6b1e36fbe1f410cf15e9520;hp=b096944744332a82b2f9beaf1b54889acdd137b8;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@011.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@011.pdb index b096944..02fe203 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@011.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@011.pdb @@ -1,43 +1,42 @@ -REMARK GM 11 e 91369 m 260 ENERGY -1.59460E+02 -SHEET 1 B1 2 TYR 3 TRP 6 0 -SHEET 2 B1 2 PRO 12 GLY 15 1 N PRO 12 O TYR 3 +REMARK GM 11 e 198534 m 718 ENERGY -1.50951E+02 +HELIX 1 H1 ILE 4 PRO 12 1 8 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.230 1.456 0.729 0.000 -ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.134 -5.506 0.902 0.000 -ATOM 5 CA TYR 3 1.467 -4.134 -2.776 0.000 -ATOM 6 CB TYR 3 -0.946 -4.126 -3.366 0.000 -ATOM 7 CA ILE 4 1.904 -4.665 -6.513 0.000 -ATOM 8 CB ILE 4 2.448 -6.351 -6.386 0.000 -ATOM 9 CA GLN 5 0.869 -2.257 -9.265 0.000 -ATOM 10 CB GLN 5 2.335 -1.458 -10.759 0.000 -ATOM 11 CA TRP 6 -0.142 -5.118 -11.552 0.000 -ATOM 12 CB TRP 6 2.172 -5.057 -12.745 0.000 -ATOM 13 CA LEU 7 -2.796 -7.683 -10.646 0.000 -ATOM 14 CB LEU 7 -4.719 -7.512 -10.827 0.000 -ATOM 15 CA LYS 8 -2.019 -10.961 -12.405 0.000 -ATOM 16 CB LYS 8 -1.890 -10.990 -14.943 0.000 -ATOM 17 CA ASP 9 0.761 -11.841 -9.969 0.000 -ATOM 18 CB ASP 9 0.813 -10.344 -9.147 0.000 -ATOM 19 CA GLY 10 0.027 -14.040 -6.958 0.000 -ATOM 20 CA GLY 11 1.032 -11.458 -4.357 0.000 -ATOM 21 CA PRO 12 -0.513 -8.118 -3.410 0.000 -ATOM 22 CB PRO 12 0.528 -8.120 -2.559 0.000 -ATOM 23 CA SER 13 -1.703 -6.180 -6.454 0.000 -ATOM 24 CB SER 13 -2.612 -6.808 -6.773 0.000 -ATOM 25 CA SER 14 -2.971 -2.861 -7.801 0.000 -ATOM 26 CB SER 14 -2.113 -2.145 -8.073 0.000 -ATOM 27 CA GLY 15 -4.528 -3.274 -11.243 0.000 -ATOM 28 CA ARG 16 -3.905 -4.806 -14.664 0.000 -ATOM 29 CB ARG 16 -3.844 -2.976 -17.066 0.000 -ATOM 30 CA PRO 17 -0.662 -5.334 -16.573 0.000 -ATOM 31 CB PRO 17 -1.401 -6.355 -17.044 0.000 -ATOM 32 CA PRO 18 0.973 -2.292 -18.157 0.000 -ATOM 33 CB PRO 18 2.045 -2.724 -17.469 0.000 -ATOM 34 CA PRO 19 0.945 -2.035 -21.949 0.000 -ATOM 35 CB PRO 19 -0.092 -1.231 -21.653 0.000 -ATOM 36 CA SER 20 4.293 -2.175 -23.740 0.000 -ATOM 37 CB SER 20 4.300 -2.951 -24.589 0.000 +ATOM 2 CB ASN 1 5.269 0.710 0.418 0.000 +ATOM 3 CA LEU 2 5.550 -3.373 0.000 0.000 +ATOM 4 CB LEU 2 4.488 -4.864 -0.641 0.000 +ATOM 5 CA TYR 3 9.155 -3.777 1.131 0.000 +ATOM 6 CB TYR 3 9.440 -1.453 1.961 0.000 +ATOM 7 CA ILE 4 11.646 -6.605 0.643 0.000 +ATOM 8 CB ILE 4 13.018 -6.423 -0.470 0.000 +ATOM 9 CA GLN 5 10.388 -8.495 3.690 0.000 +ATOM 10 CB GLN 5 10.648 -7.454 5.656 0.000 +ATOM 11 CA TRP 6 6.785 -7.991 2.591 0.000 +ATOM 12 CB TRP 6 4.514 -9.048 1.876 0.000 +ATOM 13 CA LEU 7 7.604 -9.029 -0.972 0.000 +ATOM 14 CB LEU 7 8.254 -7.551 -2.045 0.000 +ATOM 15 CA LYS 8 9.385 -12.146 0.275 0.000 +ATOM 16 CB LYS 8 11.748 -11.352 -0.220 0.000 +ATOM 17 CA ASP 9 6.576 -12.903 2.719 0.000 +ATOM 18 CB ASP 9 6.761 -11.872 4.069 0.000 +ATOM 19 CA GLY 10 3.985 -13.280 -0.036 0.000 +ATOM 20 CA GLY 11 6.346 -14.877 -2.548 0.000 +ATOM 21 CA PRO 12 8.025 -18.286 -2.573 0.000 +ATOM 22 CB PRO 12 8.658 -17.824 -3.666 0.000 +ATOM 23 CA SER 13 9.674 -17.678 0.796 0.000 +ATOM 24 CB SER 13 9.908 -16.583 1.057 0.000 +ATOM 25 CA SER 14 6.367 -17.902 2.654 0.000 +ATOM 26 CB SER 14 5.681 -16.998 2.468 0.000 +ATOM 27 CA GLY 15 4.716 -20.159 0.080 0.000 +ATOM 28 CA ARG 16 2.123 -17.613 -1.031 0.000 +ATOM 29 CB ARG 16 0.717 -15.112 -0.088 0.000 +ATOM 30 CA PRO 17 0.718 -17.178 -4.535 0.000 +ATOM 31 CB PRO 17 -0.368 -16.895 -3.794 0.000 +ATOM 32 CA PRO 18 2.757 -15.152 -7.020 0.000 +ATOM 33 CB PRO 18 3.856 -15.715 -6.487 0.000 +ATOM 34 CA PRO 19 -0.245 -14.476 -9.249 0.000 +ATOM 35 CB PRO 19 -1.042 -15.015 -8.309 0.000 +ATOM 36 CA SER 20 -0.224 -10.749 -8.506 0.000 +ATOM 37 CB SER 20 -0.554 -10.453 -7.445 0.000 TER CONECT 1 3 2 CONECT 3 5 4