X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40025.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40025.pdb;h=6256ad4388c9b93ce0091f0546ab80cb7062df28;hp=1ed3bfe9b45460c58e5802cc0de78393d5d30ce3;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@025.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@025.pdb index 1ed3bfe..6256ad4 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@025.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@025.pdb @@ -1,42 +1,44 @@ -REMARK GM 25 e 1526047 m 6104 ENERGY -1.83425E+02 -HELIX 1 H1 TYR 3 GLY 10 1 7 +REMARK GM 25 e 1712234 m 6939 ENERGY -2.11952E+02 +HELIX 1 H1 TYR 3 ASP 9 1 6 +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 4.233 1.466 0.708 0.000 -ATOM 3 CA LEU 2 4.040 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.145 -5.697 0.350 0.000 -ATOM 5 CA TYR 3 1.443 -4.089 -2.758 0.000 -ATOM 6 CB TYR 3 0.457 -1.811 -2.839 0.000 -ATOM 7 CA ILE 4 4.013 -3.420 -5.476 0.000 -ATOM 8 CB ILE 4 4.230 -1.817 -6.209 0.000 -ATOM 9 CA GLN 5 6.454 -5.897 -3.943 0.000 -ATOM 10 CB GLN 5 7.485 -4.547 -2.484 0.000 -ATOM 11 CA TRP 6 3.631 -8.331 -3.204 0.000 -ATOM 12 CB TRP 6 3.998 -10.664 -2.105 0.000 -ATOM 13 CA LEU 7 2.149 -7.860 -6.671 0.000 -ATOM 14 CB LEU 7 0.830 -6.455 -6.456 0.000 -ATOM 15 CA LYS 8 5.582 -8.098 -8.284 0.000 -ATOM 16 CB LYS 8 6.155 -5.673 -8.780 0.000 -ATOM 17 CA ASP 9 6.441 -11.250 -6.343 0.000 -ATOM 18 CB ASP 9 7.034 -10.581 -4.886 0.000 -ATOM 19 CA GLY 10 3.666 -13.269 -7.976 0.000 -ATOM 20 CA GLY 11 5.507 -16.583 -7.721 0.000 -ATOM 21 CA PRO 12 4.616 -19.774 -5.859 0.000 -ATOM 22 CB PRO 12 5.782 -20.206 -6.372 0.000 -ATOM 23 CA SER 13 3.966 -20.246 -2.145 0.000 -ATOM 24 CB SER 13 3.991 -19.273 -1.533 0.000 -ATOM 25 CA SER 14 0.226 -20.655 -2.682 0.000 -ATOM 26 CB SER 14 -0.463 -20.027 -2.009 0.000 -ATOM 27 CA GLY 15 0.355 -18.292 -5.654 0.000 -ATOM 28 CA ARG 16 2.364 -15.661 -3.788 0.000 -ATOM 29 CB ARG 16 1.428 -12.806 -4.089 0.000 -ATOM 30 CA PRO 17 5.969 -15.842 -2.599 0.000 -ATOM 31 CB PRO 17 6.053 -15.060 -3.690 0.000 -ATOM 32 CA PRO 18 6.600 -15.751 1.147 0.000 -ATOM 33 CB PRO 18 7.131 -16.960 0.889 0.000 -ATOM 34 CA PRO 19 8.061 -12.569 2.624 0.000 -ATOM 35 CB PRO 19 7.095 -11.822 2.060 0.000 -ATOM 36 CA SER 20 10.390 -14.472 4.947 0.000 -ATOM 37 CB SER 20 9.949 -15.410 5.443 0.000 +ATOM 2 CB ASN 1 5.357 0.448 0.458 0.000 +ATOM 3 CA LEU 2 4.043 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.447 -4.584 1.077 0.000 +ATOM 5 CA TYR 3 1.400 -4.127 -2.710 0.000 +ATOM 6 CB TYR 3 -0.623 -3.161 -3.779 0.000 +ATOM 7 CA ILE 4 2.511 -7.653 -3.591 0.000 +ATOM 8 CB ILE 4 4.078 -7.823 -2.771 0.000 +ATOM 9 CA GLN 5 0.630 -9.144 -0.645 0.000 +ATOM 10 CB GLN 5 1.072 -8.700 1.506 0.000 +ATOM 11 CA TRP 6 -2.387 -6.943 -1.345 0.000 +ATOM 12 CB TRP 6 -3.937 -4.866 -1.076 0.000 +ATOM 13 CA LEU 7 -2.490 -7.978 -5.000 0.000 +ATOM 14 CB LEU 7 -2.658 -6.533 -6.282 0.000 +ATOM 15 CA LYS 8 -2.152 -11.649 -4.077 0.000 +ATOM 16 CB LYS 8 -0.044 -11.275 -2.708 0.000 +ATOM 17 CA ASP 9 -5.404 -11.603 -2.112 0.000 +ATOM 18 CB ASP 9 -6.848 -11.557 -1.198 0.000 +ATOM 19 CA GLY 10 -7.532 -10.839 -5.166 0.000 +ATOM 20 CA GLY 11 -10.821 -12.373 -6.291 0.000 +ATOM 21 CA PRO 12 -11.426 -15.843 -7.717 0.000 +ATOM 22 CB PRO 12 -12.675 -15.589 -7.290 0.000 +ATOM 23 CA SER 13 -8.816 -16.398 -10.423 0.000 +ATOM 24 CB SER 13 -9.202 -16.698 -11.464 0.000 +ATOM 25 CA SER 14 -8.632 -12.673 -11.153 0.000 +ATOM 26 CB SER 14 -9.266 -12.090 -10.391 0.000 +ATOM 27 CA GLY 15 -5.521 -12.292 -9.003 0.000 +ATOM 28 CA ARG 16 -5.430 -15.269 -6.643 0.000 +ATOM 29 CB ARG 16 -5.005 -14.847 -3.682 0.000 +ATOM 30 CA PRO 17 -8.252 -16.737 -4.564 0.000 +ATOM 31 CB PRO 17 -7.637 -17.879 -4.919 0.000 +ATOM 32 CA PRO 18 -9.695 -14.628 -1.751 0.000 +ATOM 33 CB PRO 18 -10.829 -14.808 -2.451 0.000 +ATOM 34 CA PRO 19 -9.117 -15.796 1.819 0.000 +ATOM 35 CB PRO 19 -8.014 -15.035 1.705 0.000 +ATOM 36 CA SER 20 -12.619 -14.812 2.918 0.000 +ATOM 37 CB SER 20 -13.003 -13.795 2.544 0.000 TER CONECT 1 3 2 CONECT 3 5 4