X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40038.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40038.pdb;h=9def3a92097e73988ee682b5976d6dea98e5f06c;hp=5d0f281590dfbd628ff003f28b23d84be761d842;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@038.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@038.pdb index 5d0f281..9def3a9 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@038.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@038.pdb @@ -1,42 +1,44 @@ -REMARK GM 38 e 7978310 m 32097 ENERGY -1.86522E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 38 e 3487209 m 14502 ENERGY -1.84228E+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 4.369 0.266 1.563 0.000 +ATOM 2 CB ASN 1 4.371 0.276 1.560 0.000 ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.809 -5.681 0.370 0.000 -ATOM 5 CA TYR 3 1.477 -4.088 -2.789 0.000 -ATOM 6 CB TYR 3 0.568 -1.777 -2.821 0.000 -ATOM 7 CA ILE 4 4.026 -3.181 -5.458 0.000 -ATOM 8 CB ILE 4 4.196 -1.529 -6.087 0.000 -ATOM 9 CA GLN 5 6.599 -5.576 -4.016 0.000 -ATOM 10 CB GLN 5 7.346 -6.463 -2.099 0.000 -ATOM 11 CA TRP 6 3.929 -8.221 -3.452 0.000 -ATOM 12 CB TRP 6 3.178 -10.404 -2.245 0.000 -ATOM 13 CA LEU 7 2.403 -7.596 -6.875 0.000 -ATOM 14 CB LEU 7 0.880 -6.545 -6.297 0.000 -ATOM 15 CA LYS 8 5.834 -7.560 -8.509 0.000 -ATOM 16 CB LYS 8 6.637 -5.149 -8.480 0.000 -ATOM 17 CA ASP 9 6.756 -10.931 -7.017 0.000 -ATOM 18 CB ASP 9 6.934 -10.494 -5.375 0.000 -ATOM 19 CA GLY 10 4.638 -12.873 -9.503 0.000 -ATOM 20 CA GLY 11 1.237 -14.564 -9.383 0.000 -ATOM 21 CA PRO 12 2.262 -16.996 -6.648 0.000 -ATOM 22 CB PRO 12 3.357 -17.277 -7.377 0.000 -ATOM 23 CA SER 13 3.395 -14.132 -4.423 0.000 -ATOM 24 CB SER 13 3.899 -13.286 -5.017 0.000 -ATOM 25 CA SER 14 -0.047 -12.531 -4.594 0.000 -ATOM 26 CB SER 14 0.421 -11.593 -5.067 0.000 -ATOM 27 CA GLY 15 -1.817 -15.758 -3.648 0.000 -ATOM 28 CA ARG 16 0.499 -16.573 -0.747 0.000 -ATOM 29 CB ARG 16 2.917 -16.877 -2.531 0.000 -ATOM 30 CA PRO 17 0.755 -14.519 2.440 0.000 -ATOM 31 CB PRO 17 1.143 -15.733 2.868 0.000 -ATOM 32 CA PRO 18 2.385 -11.094 2.211 0.000 -ATOM 33 CB PRO 18 1.289 -10.718 2.894 0.000 -ATOM 34 CA PRO 19 5.889 -10.695 3.626 0.000 -ATOM 35 CB PRO 19 6.196 -10.295 2.379 0.000 -ATOM 36 CA SER 20 4.964 -7.555 5.557 0.000 -ATOM 37 CB SER 20 4.315 -6.802 4.979 0.000 +ATOM 4 CB LEU 2 3.983 -5.719 0.210 0.000 +ATOM 5 CA TYR 3 1.517 -4.084 -2.826 0.000 +ATOM 6 CB TYR 3 0.548 -1.798 -2.776 0.000 +ATOM 7 CA ILE 4 4.142 -3.319 -5.466 0.000 +ATOM 8 CB ILE 4 4.390 -1.709 -6.173 0.000 +ATOM 9 CA GLN 5 6.571 -5.811 -3.938 0.000 +ATOM 10 CB GLN 5 7.455 -4.424 -2.417 0.000 +ATOM 11 CA TRP 6 3.768 -8.326 -3.429 0.000 +ATOM 12 CB TRP 6 3.674 -10.883 -3.915 0.000 +ATOM 13 CA LEU 7 2.428 -7.721 -6.933 0.000 +ATOM 14 CB LEU 7 1.005 -6.489 -6.468 0.000 +ATOM 15 CA LYS 8 5.935 -7.862 -8.389 0.000 +ATOM 16 CB LYS 8 6.747 -5.457 -8.504 0.000 +ATOM 17 CA ASP 9 6.626 -11.226 -6.761 0.000 +ATOM 18 CB ASP 9 7.410 -11.096 -5.248 0.000 +ATOM 19 CA GLY 10 3.425 -12.788 -8.084 0.000 +ATOM 20 CA GLY 11 2.832 -15.126 -11.020 0.000 +ATOM 21 CA PRO 12 5.231 -15.723 -13.906 0.000 +ATOM 22 CB PRO 12 4.340 -16.239 -14.772 0.000 +ATOM 23 CA SER 13 5.503 -12.626 -16.091 0.000 +ATOM 24 CB SER 13 5.725 -12.798 -17.206 0.000 +ATOM 25 CA SER 14 1.714 -12.476 -16.340 0.000 +ATOM 26 CB SER 14 1.167 -13.464 -16.124 0.000 +ATOM 27 CA GLY 15 1.491 -10.989 -12.850 0.000 +ATOM 28 CA ARG 16 5.151 -10.741 -11.856 0.000 +ATOM 29 CB ARG 16 3.563 -8.307 -11.037 0.000 +ATOM 30 CA PRO 17 7.620 -13.494 -10.978 0.000 +ATOM 31 CB PRO 17 8.326 -12.452 -10.505 0.000 +ATOM 32 CA PRO 18 6.593 -16.266 -8.591 0.000 +ATOM 33 CB PRO 18 6.466 -16.911 -9.764 0.000 +ATOM 34 CA PRO 19 8.560 -16.696 -5.368 0.000 +ATOM 35 CB PRO 19 7.594 -15.967 -4.780 0.000 +ATOM 36 CA SER 20 8.510 -20.488 -5.615 0.000 +ATOM 37 CB SER 20 7.514 -20.947 -5.960 0.000 TER CONECT 1 3 2 CONECT 3 5 4