X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40035.pdb;h=bd0a3cbbdac32cc3d77516b1c9be379df9451f5d;hb=2e05a10431d08dca03d294fb3f587bf73fd226e6;hp=489d53dfccec3c59b5d97c83a1314c033a86bc6a;hpb=973e30c3fc3444f4e49450c68a510ce149896509;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@035.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@035.pdb index 489d53d..bd0a3cb 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@035.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@035.pdb @@ -1,43 +1,44 @@ -REMARK GM 35 e 6203916 m 24944 ENERGY -1.86488E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 -HELIX 2 H2 GLY 11 PRO 17 1 6 +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 4.371 0.265 1.562 0.000 -ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.825 -5.685 0.361 0.000 -ATOM 5 CA TYR 3 1.499 -4.087 -2.809 0.000 -ATOM 6 CB TYR 3 0.611 -1.767 -2.855 0.000 -ATOM 7 CA ILE 4 4.068 -3.183 -5.458 0.000 -ATOM 8 CB ILE 4 4.239 -1.530 -6.085 0.000 -ATOM 9 CA GLN 5 6.640 -5.552 -3.970 0.000 -ATOM 10 CB GLN 5 7.404 -4.246 -2.319 0.000 -ATOM 11 CA TRP 6 3.981 -8.213 -3.428 0.000 -ATOM 12 CB TRP 6 3.103 -10.370 -2.262 0.000 -ATOM 13 CA LEU 7 2.500 -7.613 -6.876 0.000 -ATOM 14 CB LEU 7 0.962 -6.571 -6.324 0.000 -ATOM 15 CA LYS 8 5.954 -7.573 -8.461 0.000 -ATOM 16 CB LYS 8 6.765 -5.166 -8.392 0.000 -ATOM 17 CA ASP 9 6.877 -10.920 -6.915 0.000 -ATOM 18 CB ASP 9 6.998 -10.434 -5.281 0.000 -ATOM 19 CA GLY 10 4.869 -12.911 -9.454 0.000 -ATOM 20 CA GLY 11 1.481 -14.630 -9.461 0.000 -ATOM 21 CA PRO 12 2.407 -17.022 -6.657 0.000 -ATOM 22 CB PRO 12 3.534 -17.303 -7.334 0.000 -ATOM 23 CA SER 13 3.418 -14.124 -4.416 0.000 -ATOM 24 CB SER 13 3.963 -13.285 -4.985 0.000 -ATOM 25 CA SER 14 -0.007 -12.524 -4.806 0.000 -ATOM 26 CB SER 14 0.505 -11.598 -5.256 0.000 -ATOM 27 CA GLY 15 -1.833 -15.742 -3.939 0.000 -ATOM 28 CA ARG 16 0.276 -16.509 -0.873 0.000 -ATOM 29 CB ARG 16 2.789 -16.845 -2.513 0.000 -ATOM 30 CA PRO 17 0.308 -14.406 2.292 0.000 -ATOM 31 CB PRO 17 0.609 -15.625 2.773 0.000 -ATOM 32 CA PRO 18 2.065 -11.039 2.163 0.000 -ATOM 33 CB PRO 18 0.929 -10.613 2.742 0.000 -ATOM 34 CA PRO 19 5.429 -10.728 3.903 0.000 -ATOM 35 CB PRO 19 5.865 -10.450 2.661 0.000 -ATOM 36 CA SER 20 4.445 -7.503 5.655 0.000 -ATOM 37 CB SER 20 3.879 -6.744 5.002 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