X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40035.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40035.pdb;h=bd0a3cbbdac32cc3d77516b1c9be379df9451f5d;hp=39e5ac6a9b37d6ecdd06938a6859005b2dd81996;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@035.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@035.pdb index 39e5ac6..bd0a3cb 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@035.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@035.pdb @@ -1,44 +1,44 @@ -REMARK GM 35 e 2801202 m 11496 ENERGY -1.84168E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 35 e 3390816 m 14474 ENERGY -2.12979E+02 +HELIX 1 H1 TYR 3 GLY 10 1 7 SHEET 1 B1 2 GLY 11 SER 13 0 SHEET 2 B1 2 ARG 16 PRO 18 -1 N PRO 18 O GLY 11 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 5.440 0.354 -0.148 0.000 -ATOM 3 CA LEU 2 4.044 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.173 -5.722 -0.142 0.000 -ATOM 5 CA TYR 3 3.941 -3.917 -3.797 0.000 -ATOM 6 CB TYR 3 2.865 -1.700 -4.106 0.000 -ATOM 7 CA ILE 4 7.504 -2.627 -4.080 0.000 -ATOM 8 CB ILE 4 7.885 -0.899 -4.234 0.000 -ATOM 9 CA GLN 5 8.744 -5.203 -1.577 0.000 -ATOM 10 CB GLN 5 8.305 -3.913 0.201 0.000 -ATOM 11 CA TRP 6 6.606 -7.893 -3.198 0.000 -ATOM 12 CB TRP 6 7.147 -10.370 -3.796 0.000 -ATOM 13 CA LEU 7 7.716 -6.845 -6.678 0.000 -ATOM 14 CB LEU 7 6.136 -5.817 -7.133 0.000 -ATOM 15 CA LYS 8 11.335 -6.613 -5.545 0.000 -ATOM 16 CB LYS 8 11.687 -4.163 -4.968 0.000 -ATOM 17 CA ASP 9 11.255 -10.126 -4.099 0.000 -ATOM 18 CB ASP 9 10.881 -10.147 -2.431 0.000 -ATOM 19 CA GLY 10 9.842 -11.656 -7.277 0.000 -ATOM 20 CA GLY 11 11.540 -13.608 -10.060 0.000 -ATOM 21 CA PRO 12 15.275 -13.699 -10.753 0.000 -ATOM 22 CB PRO 12 15.210 -14.139 -12.022 0.000 -ATOM 23 CA SER 13 16.490 -10.330 -12.023 0.000 -ATOM 24 CB SER 13 17.388 -10.343 -12.741 0.000 -ATOM 25 CA SER 14 13.739 -10.335 -14.645 0.000 -ATOM 26 CB SER 14 13.306 -11.368 -14.903 0.000 -ATOM 27 CA GLY 15 11.171 -9.337 -12.028 0.000 -ATOM 28 CA ARG 16 13.300 -9.042 -8.894 0.000 -ATOM 29 CB ARG 16 11.241 -6.845 -9.118 0.000 -ATOM 30 CA PRO 17 14.966 -11.763 -6.829 0.000 -ATOM 31 CB PRO 17 15.086 -10.755 -5.946 0.000 -ATOM 32 CA PRO 18 13.009 -14.874 -5.865 0.000 -ATOM 33 CB PRO 18 13.734 -15.363 -6.886 0.000 -ATOM 34 CA PRO 19 12.535 -15.636 -2.172 0.000 -ATOM 35 CB PRO 19 11.330 -15.050 -2.287 0.000 -ATOM 36 CA SER 20 13.109 -19.360 -2.668 0.000 -ATOM 37 CB SER 20 12.617 -19.813 -3.603 0.000 +ATOM 2 CB ASN 1 4.285 1.406 0.789 0.000 +ATOM 3 CA LEU 2 4.040 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.336 -4.667 1.146 0.000 +ATOM 5 CA TYR 3 1.500 -4.120 -2.808 0.000 +ATOM 6 CB TYR 3 -0.430 -3.085 -3.980 0.000 +ATOM 7 CA ILE 4 2.608 -7.666 -3.607 0.000 +ATOM 8 CB ILE 4 4.105 -7.935 -2.690 0.000 +ATOM 9 CA GLN 5 0.674 -9.093 -0.664 0.000 +ATOM 10 CB GLN 5 2.131 -9.531 0.980 0.000 +ATOM 11 CA TRP 6 -2.316 -6.882 -1.446 0.000 +ATOM 12 CB TRP 6 -3.410 -4.519 -1.530 0.000 +ATOM 13 CA LEU 7 -2.279 -7.889 -5.110 0.000 +ATOM 14 CB LEU 7 -2.546 -6.464 -6.397 0.000 +ATOM 15 CA LYS 8 -1.634 -11.524 -4.208 0.000 +ATOM 16 CB LYS 8 -1.098 -11.757 -1.735 0.000 +ATOM 17 CA ASP 9 -4.806 -11.700 -2.123 0.000 +ATOM 18 CB ASP 9 -6.198 -11.746 -1.133 0.000 +ATOM 19 CA GLY 10 -7.068 -11.768 -5.176 0.000 +ATOM 20 CA GLY 11 -8.851 -14.732 -6.750 0.000 +ATOM 21 CA PRO 12 -7.991 -18.391 -6.191 0.000 +ATOM 22 CB PRO 12 -9.152 -18.579 -6.844 0.000 +ATOM 23 CA SER 13 -4.640 -19.381 -7.684 0.000 +ATOM 24 CB SER 13 -4.538 -20.470 -8.040 0.000 +ATOM 25 CA SER 14 -5.757 -17.989 -11.039 0.000 +ATOM 26 CB SER 14 -6.899 -17.903 -11.146 0.000 +ATOM 27 CA GLY 15 -5.260 -14.435 -9.790 0.000 +ATOM 28 CA ARG 16 -3.894 -14.967 -6.284 0.000 +ATOM 29 CB ARG 16 -1.505 -14.134 -7.932 0.000 +ATOM 30 CA PRO 17 -5.625 -16.227 -3.144 0.000 +ATOM 31 CB PRO 17 -4.602 -15.598 -2.537 0.000 +ATOM 32 CA PRO 18 -9.024 -14.862 -2.132 0.000 +ATOM 33 CB PRO 18 -9.500 -15.974 -2.719 0.000 +ATOM 34 CA PRO 19 -9.807 -14.434 1.561 0.000 +ATOM 35 CB PRO 19 -10.238 -13.218 1.182 0.000 +ATOM 36 CA SER 20 -12.463 -17.152 1.520 0.000 +ATOM 37 CB SER 20 -13.129 -17.199 0.584 0.000 TER CONECT 1 3 2 CONECT 3 5 4