X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40012.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40012.pdb;h=5aea7195fb25e76c3820c998968478b281fa6121;hp=73ed5f258b6c79739034ab278aaab06ceb4fc403;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@012.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@012.pdb index 73ed5f2..5aea719 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@012.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@012.pdb @@ -1,43 +1,42 @@ -REMARK GM 12 e 166126 m 553 ENERGY -1.64179E+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 12 e 292425 m 1110 ENERGY -1.62504E+02 +HELIX 1 H1 TYR 3 PRO 12 1 9 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.232 1.456 0.728 0.000 -ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.152 -5.495 0.921 0.000 -ATOM 5 CA TYR 3 1.467 -4.133 -2.776 0.000 -ATOM 6 CB TYR 3 -0.942 -4.088 -3.380 0.000 -ATOM 7 CA ILE 4 1.909 -4.660 -6.514 0.000 -ATOM 8 CB ILE 4 2.555 -6.311 -6.418 0.000 -ATOM 9 CA GLN 5 0.851 -2.251 -9.256 0.000 -ATOM 10 CB GLN 5 1.754 -1.196 -11.013 0.000 -ATOM 11 CA TRP 6 -0.322 -5.103 -11.477 0.000 -ATOM 12 CB TRP 6 -0.523 -3.450 -13.480 0.000 -ATOM 13 CA LEU 7 -3.000 -7.645 -10.582 0.000 -ATOM 14 CB LEU 7 -4.909 -7.471 -10.878 0.000 -ATOM 15 CA LYS 8 -1.322 -10.350 -12.656 0.000 -ATOM 16 CB LYS 8 -0.311 -10.128 -14.977 0.000 -ATOM 17 CA ASP 9 1.418 -10.896 -10.080 0.000 -ATOM 18 CB ASP 9 0.862 -9.538 -9.204 0.000 -ATOM 19 CA GLY 10 0.893 -13.602 -7.464 0.000 -ATOM 20 CA GLY 11 1.373 -11.325 -4.461 0.000 -ATOM 21 CA PRO 12 -0.478 -8.161 -3.459 0.000 -ATOM 22 CB PRO 12 0.564 -8.080 -2.614 0.000 -ATOM 23 CA SER 13 -1.733 -6.156 -6.434 0.000 -ATOM 24 CB SER 13 -2.649 -6.770 -6.760 0.000 -ATOM 25 CA SER 14 -2.959 -2.790 -7.701 0.000 -ATOM 26 CB SER 14 -2.101 -2.067 -7.954 0.000 -ATOM 27 CA GLY 15 -4.550 -3.118 -11.136 0.000 -ATOM 28 CA ARG 16 -4.144 -4.804 -14.517 0.000 -ATOM 29 CB ARG 16 -3.757 -2.837 -16.776 0.000 -ATOM 30 CA PRO 17 -1.103 -5.848 -16.544 0.000 -ATOM 31 CB PRO 17 -2.006 -6.769 -16.925 0.000 -ATOM 32 CA PRO 18 0.919 -3.117 -18.245 0.000 -ATOM 33 CB PRO 18 1.958 -3.750 -17.671 0.000 -ATOM 34 CA PRO 19 0.727 -2.855 -22.031 0.000 -ATOM 35 CB PRO 19 -0.142 -1.891 -21.677 0.000 -ATOM 36 CA SER 20 3.939 -3.366 -23.996 0.000 -ATOM 37 CB SER 20 4.815 -3.827 -23.412 0.000 +ATOM 2 CB ASN 1 4.218 1.481 0.683 0.000 +ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 2.680 -5.174 0.008 0.000 +ATOM 5 CA TYR 3 5.950 -5.586 -2.753 0.000 +ATOM 6 CB TYR 3 6.783 -7.607 -1.572 0.000 +ATOM 7 CA ILE 4 2.773 -7.052 -4.235 0.000 +ATOM 8 CB ILE 4 2.189 -8.676 -3.819 0.000 +ATOM 9 CA GLN 5 1.077 -3.651 -4.182 0.000 +ATOM 10 CB GLN 5 1.221 -1.974 -2.705 0.000 +ATOM 11 CA TRP 6 4.208 -2.008 -5.574 0.000 +ATOM 12 CB TRP 6 4.762 -0.406 -7.552 0.000 +ATOM 13 CA LEU 7 4.685 -4.807 -8.099 0.000 +ATOM 14 CB LEU 7 6.064 -5.821 -7.187 0.000 +ATOM 15 CA LYS 8 1.004 -4.694 -9.034 0.000 +ATOM 16 CB LYS 8 0.097 -6.788 -7.916 0.000 +ATOM 17 CA ASP 9 1.076 -0.903 -9.292 0.000 +ATOM 18 CB ASP 9 0.771 -0.294 -7.725 0.000 +ATOM 19 CA GLY 10 3.674 -0.917 -12.066 0.000 +ATOM 20 CA GLY 11 2.532 -4.192 -13.618 0.000 +ATOM 21 CA PRO 12 -0.700 -4.894 -15.489 0.000 +ATOM 22 CB PRO 12 -0.748 -6.123 -14.945 0.000 +ATOM 23 CA SER 13 -2.742 -2.770 -13.089 0.000 +ATOM 24 CB SER 13 -2.731 -3.279 -12.057 0.000 +ATOM 25 CA SER 14 -1.083 0.440 -14.263 0.000 +ATOM 26 CB SER 14 -0.007 0.607 -13.892 0.000 +ATOM 27 CA GLY 15 -0.174 -0.888 -17.705 0.000 +ATOM 28 CA ARG 16 3.585 -0.764 -17.162 0.000 +ATOM 29 CB ARG 16 5.293 -2.118 -15.072 0.000 +ATOM 30 CA PRO 17 6.336 -2.843 -18.758 0.000 +ATOM 31 CB PRO 17 6.809 -1.600 -18.961 0.000 +ATOM 32 CA PRO 18 7.558 -5.913 -16.881 0.000 +ATOM 33 CB PRO 18 7.371 -6.518 -18.068 0.000 +ATOM 34 CA PRO 19 11.027 -5.805 -15.335 0.000 +ATOM 35 CB PRO 19 10.273 -5.663 -14.230 0.000 +ATOM 36 CA SER 20 13.611 -8.281 -16.613 0.000 +ATOM 37 CB SER 20 14.229 -7.741 -17.418 0.000 TER CONECT 1 3 2 CONECT 3 5 4