X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40039.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40039.pdb;h=f9cf8c018b988ad1df6b6df71f09bbb85d814191;hp=261625ecc563e66e008f085fc4ee14c475796d27;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@039.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@039.pdb index 261625e..f9cf8c0 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@039.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@039.pdb @@ -1,44 +1,44 @@ -REMARK GM 39 e 3701647 m 15429 ENERGY -1.84971E+02 +REMARK GM 39 e 3937216 m 16981 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 4.367 0.283 1.560 0.000 -ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.970 -5.727 0.102 0.000 -ATOM 5 CA TYR 3 1.558 -4.079 -2.862 0.000 -ATOM 6 CB TYR 3 0.624 -1.780 -2.746 0.000 -ATOM 7 CA ILE 4 4.211 -3.264 -5.458 0.000 -ATOM 8 CB ILE 4 4.476 -1.645 -6.138 0.000 -ATOM 9 CA GLN 5 6.619 -5.789 -3.952 0.000 -ATOM 10 CB GLN 5 7.512 -4.417 -2.423 0.000 -ATOM 11 CA TRP 6 3.811 -8.318 -3.551 0.000 -ATOM 12 CB TRP 6 3.983 -10.855 -4.120 0.000 -ATOM 13 CA LEU 7 2.539 -7.638 -7.067 0.000 -ATOM 14 CB LEU 7 1.111 -6.420 -6.580 0.000 -ATOM 15 CA LYS 8 6.072 -7.766 -8.459 0.000 -ATOM 16 CB LYS 8 6.895 -5.362 -8.489 0.000 -ATOM 17 CA ASP 9 6.724 -11.157 -6.873 0.000 -ATOM 18 CB ASP 9 7.731 -10.691 -5.572 0.000 -ATOM 19 CA GLY 10 3.558 -12.695 -8.303 0.000 -ATOM 20 CA GLY 11 3.048 -14.941 -11.327 0.000 -ATOM 21 CA PRO 12 5.570 -15.525 -14.109 0.000 -ATOM 22 CB PRO 12 4.718 -16.011 -15.029 0.000 -ATOM 23 CA SER 13 6.031 -12.398 -16.218 0.000 -ATOM 24 CB SER 13 6.320 -12.557 -17.319 0.000 -ATOM 25 CA SER 14 2.268 -12.192 -16.706 0.000 -ATOM 26 CB SER 14 1.689 -13.175 -16.562 0.000 -ATOM 27 CA GLY 15 1.839 -10.822 -13.188 0.000 -ATOM 28 CA ARG 16 5.434 -10.600 -11.977 0.000 -ATOM 29 CB ARG 16 3.783 -8.210 -11.152 0.000 -ATOM 30 CA PRO 17 7.840 -13.380 -11.014 0.000 -ATOM 31 CB PRO 17 8.488 -12.379 -10.392 0.000 -ATOM 32 CA PRO 18 6.656 -16.232 -8.799 0.000 -ATOM 33 CB PRO 18 6.646 -16.843 -9.997 0.000 -ATOM 34 CA PRO 19 8.374 -16.771 -5.453 0.000 -ATOM 35 CB PRO 19 7.886 -15.580 -5.060 0.000 -ATOM 36 CA SER 20 8.732 -20.512 -6.011 0.000 -ATOM 37 CB SER 20 7.832 -21.032 -6.504 0.000 +ATOM 2 CB ASN 1 4.378 0.212 1.568 0.000 +ATOM 3 CA LEU 2 4.042 -3.792 0.000 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 0.703 -9.092 -0.797 0.000 +ATOM 10 CB GLN 5 2.107 -9.550 0.887 0.000 +ATOM 11 CA TRP 6 -2.258 -6.881 -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 -1.472 -11.516 -4.428 0.000 +ATOM 16 CB LYS 8 -1.029 -11.756 -1.937 0.000 +ATOM 17 CA ASP 9 -4.719 -11.699 -2.462 0.000 +ATOM 18 CB ASP 9 -6.147 -11.747 -1.525 0.000 +ATOM 19 CA GLY 10 -6.867 -11.760 -5.597 0.000 +ATOM 20 CA GLY 11 -8.589 -14.719 -7.244 0.000 +ATOM 21 CA PRO 12 -7.749 -18.380 -6.664 0.000 +ATOM 22 CB PRO 12 -8.883 -18.566 -7.363 0.000 +ATOM 23 CA SER 13 -4.345 -19.365 -8.035 0.000 +ATOM 24 CB SER 13 -4.229 -20.452 -8.391 0.000 +ATOM 25 CA SER 14 -5.338 -17.964 -11.425 0.000 +ATOM 26 CB SER 14 -6.475 -17.877 -11.573 0.000 +ATOM 27 CA GLY 15 -4.889 -14.413 -10.148 0.000 +ATOM 28 CA ARG 16 -3.653 -14.955 -6.595 0.000 +ATOM 29 CB ARG 16 -1.203 -14.120 -8.151 0.000 +ATOM 30 CA PRO 17 -5.498 -16.224 -3.525 0.000 +ATOM 31 CB PRO 17 -4.499 -15.596 -2.880 0.000 +ATOM 32 CA PRO 18 -8.932 -14.863 -2.635 0.000 +ATOM 33 CB PRO 18 -9.386 -15.973 -3.244 0.000 +ATOM 34 CA PRO 19 -9.854 -14.451 1.028 0.000 +ATOM 35 CB PRO 19 -10.268 -13.232 0.638 0.000 +ATOM 36 CA SER 20 -12.505 -17.168 0.877 0.000 +ATOM 37 CB SER 20 -13.137 -17.211 -0.083 0.000 TER CONECT 1 3 2 CONECT 3 5 4