X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40013.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40013.pdb;h=98de0e20617734000820dbd3e397338eb38d0a8d;hp=3e8ea5c8bd3f5ac382c555a5523b5ec87689c734;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@013.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@013.pdb index 3e8ea5c..98de0e2 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@013.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@013.pdb @@ -1,41 +1,42 @@ -REMARK GM 13 e 190604 m 658 ENERGY -1.66147E+02 +REMARK GM 13 e 413969 m 1591 ENERGY -1.64257E+02 +HELIX 1 H1 TYR 3 GLY 10 1 7 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.246 1.443 0.745 0.000 -ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.847 -4.439 1.639 0.000 -ATOM 5 CA TYR 3 1.430 -4.094 -2.746 0.000 -ATOM 6 CB TYR 3 -0.013 -2.116 -3.166 0.000 -ATOM 7 CA ILE 4 3.959 -3.398 -5.496 0.000 -ATOM 8 CB ILE 4 4.279 -1.918 -6.424 0.000 -ATOM 9 CA GLN 5 6.295 -6.117 -4.234 0.000 -ATOM 10 CB GLN 5 5.573 -7.062 -2.337 0.000 -ATOM 11 CA TRP 6 3.766 -8.814 -5.110 0.000 -ATOM 12 CB TRP 6 1.535 -7.517 -4.753 0.000 -ATOM 13 CA LEU 7 3.360 -7.530 -8.663 0.000 -ATOM 14 CB LEU 7 4.023 -5.883 -9.441 0.000 -ATOM 15 CA LYS 8 5.491 -10.354 -10.051 0.000 -ATOM 16 CB LYS 8 5.754 -9.648 -12.478 0.000 -ATOM 17 CA ASP 9 6.981 -11.488 -6.745 0.000 -ATOM 18 CB ASP 9 7.008 -12.714 -5.554 0.000 -ATOM 19 CA GLY 10 9.904 -9.804 -4.995 0.000 -ATOM 20 CA GLY 11 12.488 -10.850 -7.577 0.000 -ATOM 21 CA PRO 12 12.651 -9.204 -10.998 0.000 -ATOM 22 CB PRO 12 12.267 -10.373 -11.542 0.000 -ATOM 23 CA SER 13 9.488 -7.194 -10.368 0.000 -ATOM 24 CB SER 13 8.680 -7.670 -9.703 0.000 -ATOM 25 CA SER 14 11.013 -5.458 -7.351 0.000 -ATOM 26 CB SER 14 11.426 -6.184 -6.561 0.000 -ATOM 27 CA GLY 15 14.285 -4.733 -9.142 0.000 -ATOM 28 CA ARG 16 12.676 -2.868 -12.036 0.000 -ATOM 29 CB ARG 16 11.591 -5.561 -12.867 0.000 -ATOM 30 CA PRO 17 11.088 0.574 -11.781 0.000 -ATOM 31 CB PRO 17 11.447 0.551 -13.077 0.000 -ATOM 32 CA PRO 18 7.698 0.864 -10.088 0.000 -ATOM 33 CB PRO 18 8.337 1.817 -9.385 0.000 -ATOM 34 CA PRO 19 4.665 1.515 -12.283 0.000 -ATOM 35 CB PRO 19 4.198 0.355 -11.787 0.000 -ATOM 36 CA SER 20 3.364 4.271 -10.013 0.000 -ATOM 37 CB SER 20 3.428 4.051 -8.886 0.000 +ATOM 2 CB ASN 1 4.310 0.400 1.554 0.000 +ATOM 3 CA LEU 2 5.615 -3.339 0.000 0.000 +ATOM 4 CB LEU 2 6.365 -4.682 -1.180 0.000 +ATOM 5 CA TYR 3 7.485 -4.717 3.007 0.000 +ATOM 6 CB TYR 3 7.543 -7.152 2.516 0.000 +ATOM 7 CA ILE 4 10.868 -3.877 1.495 0.000 +ATOM 8 CB ILE 4 11.693 -5.093 0.496 0.000 +ATOM 9 CA GLN 5 9.753 -0.322 0.751 0.000 +ATOM 10 CB GLN 5 7.941 -0.063 -0.541 0.000 +ATOM 11 CA TRP 6 8.160 -0.037 4.189 0.000 +ATOM 12 CB TRP 6 7.274 1.515 6.085 0.000 +ATOM 13 CA LEU 7 11.184 -1.638 5.842 0.000 +ATOM 14 CB LEU 7 10.414 -3.399 6.098 0.000 +ATOM 15 CA LYS 8 13.547 0.555 3.829 0.000 +ATOM 16 CB LYS 8 15.537 -0.629 4.876 0.000 +ATOM 17 CA ASP 9 11.638 3.688 4.818 0.000 +ATOM 18 CB ASP 9 10.109 3.817 4.067 0.000 +ATOM 19 CA GLY 10 12.782 3.503 8.437 0.000 +ATOM 20 CA GLY 11 16.194 2.018 7.671 0.000 +ATOM 21 CA PRO 12 19.411 3.547 6.346 0.000 +ATOM 22 CB PRO 12 19.738 2.310 5.933 0.000 +ATOM 23 CA SER 13 17.623 5.277 3.473 0.000 +ATOM 24 CB SER 13 16.722 4.722 3.022 0.000 +ATOM 25 CA SER 14 15.691 7.566 5.811 0.000 +ATOM 26 CB SER 14 15.123 7.008 6.641 0.000 +ATOM 27 CA GLY 15 18.784 8.505 7.809 0.000 +ATOM 28 CA ARG 16 20.836 9.467 4.759 0.000 +ATOM 29 CB ARG 16 19.743 8.338 2.180 0.000 +ATOM 30 CA PRO 17 19.772 12.436 2.639 0.000 +ATOM 31 CB PRO 17 21.109 12.494 2.507 0.000 +ATOM 32 CA PRO 18 16.914 11.922 0.188 0.000 +ATOM 33 CB PRO 18 16.446 13.056 0.739 0.000 +ATOM 34 CA PRO 19 17.739 11.835 -3.520 0.000 +ATOM 35 CB PRO 19 17.773 10.521 -3.236 0.000 +ATOM 36 CA SER 20 16.014 14.366 -5.768 0.000 +ATOM 37 CB SER 20 16.715 15.268 -5.902 0.000 TER CONECT 1 3 2 CONECT 3 5 4