X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40033.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40033.pdb;h=68d6113ec7d5fd4c6e9f1ee6e36478872ac2d080;hp=8338ccbf5511dac28233edac5533f5673d109026;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@033.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@033.pdb index 8338ccb..68d6113 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@033.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@033.pdb @@ -1,44 +1,44 @@ -REMARK GM 33 e 2270818 m 9250 ENERGY -1.84143E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 33 e 3147899 m 13320 ENERGY -2.12974E+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 0.349 -0.157 0.000 -ATOM 3 CA LEU 2 4.044 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.133 -5.724 -0.143 0.000 -ATOM 5 CA TYR 3 3.935 -3.918 -3.796 0.000 -ATOM 6 CB TYR 3 2.887 -1.689 -4.116 0.000 -ATOM 7 CA ILE 4 7.502 -2.639 -4.086 0.000 -ATOM 8 CB ILE 4 7.889 -0.913 -4.246 0.000 -ATOM 9 CA GLN 5 8.740 -5.208 -1.575 0.000 -ATOM 10 CB GLN 5 8.276 -3.870 0.161 0.000 -ATOM 11 CA TRP 6 6.598 -7.901 -3.188 0.000 -ATOM 12 CB TRP 6 7.384 -10.346 -3.627 0.000 -ATOM 13 CA LEU 7 7.710 -6.865 -6.671 0.000 -ATOM 14 CB LEU 7 6.116 -5.858 -7.120 0.000 -ATOM 15 CA LYS 8 11.331 -6.642 -5.538 0.000 -ATOM 16 CB LYS 8 11.667 -4.148 -5.186 0.000 -ATOM 17 CA ASP 9 11.229 -10.142 -4.062 0.000 -ATOM 18 CB ASP 9 11.168 -9.798 -2.389 0.000 -ATOM 19 CA GLY 10 9.826 -11.682 -7.240 0.000 -ATOM 20 CA GLY 11 11.548 -13.590 -10.039 0.000 -ATOM 21 CA PRO 12 15.302 -13.808 -10.586 0.000 -ATOM 22 CB PRO 12 15.285 -14.208 -11.870 0.000 -ATOM 23 CA SER 13 16.676 -10.443 -11.695 0.000 -ATOM 24 CB SER 13 17.607 -10.458 -12.369 0.000 -ATOM 25 CA SER 14 14.031 -10.274 -14.418 0.000 -ATOM 26 CB SER 14 13.584 -11.288 -14.726 0.000 -ATOM 27 CA GLY 15 11.394 -9.285 -11.867 0.000 -ATOM 28 CA ARG 16 13.462 -9.154 -8.681 0.000 -ATOM 29 CB ARG 16 16.328 -8.244 -8.962 0.000 -ATOM 30 CA PRO 17 14.903 -12.000 -6.617 0.000 -ATOM 31 CB PRO 17 14.977 -11.049 -5.670 0.000 -ATOM 32 CA PRO 18 12.781 -15.056 -5.841 0.000 -ATOM 33 CB PRO 18 13.539 -15.540 -6.840 0.000 -ATOM 34 CA PRO 19 12.091 -15.921 -2.205 0.000 -ATOM 35 CB PRO 19 11.409 -14.766 -2.103 0.000 -ATOM 36 CA SER 20 12.907 -19.597 -2.713 0.000 -ATOM 37 CB SER 20 12.543 -20.048 -3.707 0.000 +ATOM 2 CB ASN 1 4.287 1.407 0.787 0.000 +ATOM 3 CA LEU 2 4.040 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.344 -4.655 1.147 0.000 +ATOM 5 CA TYR 3 1.503 -4.120 -2.810 0.000 +ATOM 6 CB TYR 3 -0.424 -3.083 -3.985 0.000 +ATOM 7 CA ILE 4 2.608 -7.668 -3.605 0.000 +ATOM 8 CB ILE 4 4.101 -7.935 -2.681 0.000 +ATOM 9 CA GLN 5 0.662 -9.091 -0.667 0.000 +ATOM 10 CB GLN 5 2.099 -9.484 1.006 0.000 +ATOM 11 CA TRP 6 -2.321 -6.874 -1.457 0.000 +ATOM 12 CB TRP 6 -3.424 -4.516 -1.549 0.000 +ATOM 13 CA LEU 7 -2.277 -7.884 -5.120 0.000 +ATOM 14 CB LEU 7 -2.535 -6.458 -6.409 0.000 +ATOM 15 CA LYS 8 -1.634 -11.518 -4.215 0.000 +ATOM 16 CB LYS 8 -1.093 -11.745 -1.743 0.000 +ATOM 17 CA ASP 9 -4.811 -11.691 -2.136 0.000 +ATOM 18 CB ASP 9 -6.201 -11.734 -1.143 0.000 +ATOM 19 CA GLY 10 -7.067 -11.765 -5.193 0.000 +ATOM 20 CA GLY 11 -8.842 -14.735 -6.764 0.000 +ATOM 21 CA PRO 12 -7.986 -18.393 -6.190 0.000 +ATOM 22 CB PRO 12 -9.148 -18.580 -6.842 0.000 +ATOM 23 CA SER 13 -4.633 -19.387 -7.675 0.000 +ATOM 24 CB SER 13 -4.528 -20.477 -8.026 0.000 +ATOM 25 CA SER 14 -5.745 -18.004 -11.036 0.000 +ATOM 26 CB SER 14 -6.886 -17.918 -11.153 0.000 +ATOM 27 CA GLY 15 -5.243 -14.446 -9.798 0.000 +ATOM 28 CA ARG 16 -3.889 -14.969 -6.286 0.000 +ATOM 29 CB ARG 16 -1.500 -14.130 -7.932 0.000 +ATOM 30 CA PRO 17 -5.624 -16.219 -3.145 0.000 +ATOM 31 CB PRO 17 -4.604 -15.587 -2.539 0.000 +ATOM 32 CA PRO 18 -9.025 -14.850 -2.144 0.000 +ATOM 33 CB PRO 18 -9.499 -15.965 -2.729 0.000 +ATOM 34 CA PRO 19 -9.808 -14.399 1.547 0.000 +ATOM 35 CB PRO 19 -10.248 -13.188 1.161 0.000 +ATOM 36 CA SER 20 -12.456 -17.124 1.527 0.000 +ATOM 37 CB SER 20 -13.120 -17.183 0.589 0.000 TER CONECT 1 3 2 CONECT 3 5 4