X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40040.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40040.pdb;h=180debaad279300c7b9f74d45d3d41b9b5e7ea6f;hp=f55543b7dc44a615886a5e7a3c7a14a3fd6fe7ad;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@040.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@040.pdb index f55543b..180deba 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@040.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@040.pdb @@ -1,44 +1,44 @@ -REMARK GM 40 e 3780240 m 15760 ENERGY -1.85146E+02 +REMARK GM 40 e 4572485 m 19914 ENERGY -2.13253E+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 0.279 1.559 0.000 +ATOM 2 CB ASN 1 4.378 0.212 1.568 0.000 ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.018 -5.723 0.181 0.000 -ATOM 5 CA TYR 3 1.509 -4.084 -2.819 0.000 -ATOM 6 CB TYR 3 0.559 -1.789 -2.834 0.000 -ATOM 7 CA ILE 4 4.131 -3.345 -5.467 0.000 -ATOM 8 CB ILE 4 4.380 -1.728 -6.158 0.000 -ATOM 9 CA GLN 5 6.557 -5.840 -3.940 0.000 -ATOM 10 CB GLN 5 7.514 -4.480 -2.439 0.000 -ATOM 11 CA TRP 6 3.742 -8.326 -3.358 0.000 -ATOM 12 CB TRP 6 4.546 -10.728 -2.749 0.000 -ATOM 13 CA LEU 7 2.317 -7.711 -6.827 0.000 -ATOM 14 CB LEU 7 0.917 -6.427 -6.439 0.000 -ATOM 15 CA LYS 8 5.787 -7.850 -8.369 0.000 -ATOM 16 CB LYS 8 6.732 -5.491 -8.386 0.000 -ATOM 17 CA ASP 9 6.463 -11.274 -6.866 0.000 -ATOM 18 CB ASP 9 7.447 -10.863 -5.531 0.000 -ATOM 19 CA GLY 10 3.294 -12.788 -8.317 0.000 -ATOM 20 CA GLY 11 2.764 -14.932 -11.409 0.000 -ATOM 21 CA PRO 12 5.238 -15.382 -14.258 0.000 -ATOM 22 CB PRO 12 4.375 -15.839 -15.182 0.000 -ATOM 23 CA SER 13 5.624 -12.174 -16.258 0.000 -ATOM 24 CB SER 13 5.900 -12.288 -17.369 0.000 -ATOM 25 CA SER 14 1.852 -12.000 -16.680 0.000 -ATOM 26 CB SER 14 1.289 -12.996 -16.564 0.000 -ATOM 27 CA GLY 15 1.462 -10.759 -13.109 0.000 -ATOM 28 CA ARG 16 5.073 -10.540 -11.945 0.000 -ATOM 29 CB ARG 16 3.433 -8.170 -11.039 0.000 -ATOM 30 CA PRO 17 7.541 -13.311 -11.128 0.000 -ATOM 31 CB PRO 17 8.184 -12.315 -10.492 0.000 -ATOM 32 CA PRO 18 6.439 -16.270 -9.014 0.000 -ATOM 33 CB PRO 18 6.431 -16.837 -10.234 0.000 -ATOM 34 CA PRO 19 8.165 -16.868 -5.682 0.000 -ATOM 35 CB PRO 19 7.598 -15.726 -5.253 0.000 -ATOM 36 CA SER 20 8.670 -20.570 -6.377 0.000 -ATOM 37 CB SER 20 7.798 -21.102 -6.903 0.000 +ATOM 4 CB LEU 2 5.288 -4.662 1.204 0.000 +ATOM 5 CA TYR 3 1.605 -4.114 -2.898 0.000 +ATOM 6 CB TYR 3 -0.282 -3.079 -4.139 0.000 +ATOM 7 CA ILE 4 2.742 -7.658 -3.665 0.000 +ATOM 8 CB ILE 4 4.204 -7.922 -2.692 0.000 +ATOM 9 CA GLN 5 0.702 -9.091 -0.797 0.000 +ATOM 10 CB GLN 5 2.107 -9.550 0.887 0.000 +ATOM 11 CA TRP 6 -2.258 -6.880 -1.683 0.000 +ATOM 12 CB TRP 6 -3.347 -4.517 -1.802 0.000 +ATOM 13 CA LEU 7 -2.086 -7.880 -5.345 0.000 +ATOM 14 CB LEU 7 -2.308 -6.453 -6.639 0.000 +ATOM 15 CA LYS 8 -1.473 -11.516 -4.428 0.000 +ATOM 16 CB LYS 8 -1.030 -11.755 -1.937 0.000 +ATOM 17 CA ASP 9 -4.720 -11.698 -2.462 0.000 +ATOM 18 CB ASP 9 -6.148 -11.746 -1.524 0.000 +ATOM 19 CA GLY 10 -6.868 -11.759 -5.596 0.000 +ATOM 20 CA GLY 11 -8.591 -14.718 -7.243 0.000 +ATOM 21 CA PRO 12 -7.751 -18.379 -6.662 0.000 +ATOM 22 CB PRO 12 -8.885 -18.565 -7.361 0.000 +ATOM 23 CA SER 13 -4.347 -19.365 -8.033 0.000 +ATOM 24 CB SER 13 -4.231 -20.452 -8.390 0.000 +ATOM 25 CA SER 14 -5.339 -17.964 -11.424 0.000 +ATOM 26 CB SER 14 -6.477 -17.877 -11.572 0.000 +ATOM 27 CA GLY 15 -4.891 -14.413 -10.147 0.000 +ATOM 28 CA ARG 16 -3.655 -14.954 -6.594 0.000 +ATOM 29 CB ARG 16 -1.205 -14.120 -8.150 0.000 +ATOM 30 CA PRO 17 -5.500 -16.224 -3.524 0.000 +ATOM 31 CB PRO 17 -4.501 -15.596 -2.879 0.000 +ATOM 32 CA PRO 18 -8.934 -14.861 -2.634 0.000 +ATOM 33 CB PRO 18 -9.388 -15.971 -3.243 0.000 +ATOM 34 CA PRO 19 -9.855 -14.449 1.029 0.000 +ATOM 35 CB PRO 19 -10.269 -13.230 0.638 0.000 +ATOM 36 CA SER 20 -12.507 -17.166 0.878 0.000 +ATOM 37 CB SER 20 -13.139 -17.209 -0.082 0.000 TER CONECT 1 3 2 CONECT 3 5 4