X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40029.pdb;h=0b62602c25ef3e84cd5932e9960958d866b3a991;hb=2e05a10431d08dca03d294fb3f587bf73fd226e6;hp=fb0e695d3da1f6cae6e17e9d8ad450c131587e21;hpb=973e30c3fc3444f4e49450c68a510ce149896509;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@029.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@029.pdb index fb0e695..0b62602 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@029.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@029.pdb @@ -1,42 +1,44 @@ -REMARK GM 29 e 2862371 m 11119 ENERGY -1.86452E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 29 e 2576904 m 10754 ENERGY -2.12617E+02 +HELIX 1 H1 TYR 3 ASP 9 1 6 +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 4.370 0.262 1.563 0.000 -ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.763 -5.666 0.417 0.000 -ATOM 5 CA TYR 3 1.480 -4.088 -2.792 0.000 -ATOM 6 CB TYR 3 0.531 -1.793 -2.820 0.000 -ATOM 7 CA ILE 4 4.005 -3.092 -5.451 0.000 -ATOM 8 CB ILE 4 4.136 -1.428 -6.058 0.000 -ATOM 9 CA GLN 5 6.651 -5.409 -4.012 0.000 -ATOM 10 CB GLN 5 7.371 -4.129 -2.320 0.000 -ATOM 11 CA TRP 6 4.066 -8.140 -3.465 0.000 -ATOM 12 CB TRP 6 3.341 -10.295 -2.194 0.000 -ATOM 13 CA LEU 7 2.527 -7.542 -6.887 0.000 -ATOM 14 CB LEU 7 0.958 -6.564 -6.302 0.000 -ATOM 15 CA LYS 8 5.958 -7.436 -8.516 0.000 -ATOM 16 CB LYS 8 6.747 -5.024 -8.380 0.000 -ATOM 17 CA ASP 9 6.939 -10.791 -7.025 0.000 -ATOM 18 CB ASP 9 7.069 -10.362 -5.376 0.000 -ATOM 19 CA GLY 10 4.881 -12.764 -9.537 0.000 -ATOM 20 CA GLY 11 1.488 -14.475 -9.498 0.000 -ATOM 21 CA PRO 12 2.475 -16.932 -6.772 0.000 -ATOM 22 CB PRO 12 3.597 -17.178 -7.471 0.000 -ATOM 23 CA SER 13 3.482 -14.089 -4.460 0.000 -ATOM 24 CB SER 13 4.004 -13.214 -4.994 0.000 -ATOM 25 CA SER 14 0.017 -12.548 -4.704 0.000 -ATOM 26 CB SER 14 0.520 -11.571 -5.044 0.000 -ATOM 27 CA GLY 15 -1.728 -15.840 -3.953 0.000 -ATOM 28 CA ARG 16 0.464 -16.713 -0.975 0.000 -ATOM 29 CB ARG 16 3.338 -16.121 -1.689 0.000 -ATOM 30 CA PRO 17 0.500 -14.778 2.296 0.000 -ATOM 31 CB PRO 17 0.939 -15.986 2.694 0.000 -ATOM 32 CA PRO 18 1.977 -11.278 2.262 0.000 -ATOM 33 CB PRO 18 0.861 -10.979 2.950 0.000 -ATOM 34 CA PRO 19 5.416 -10.786 3.803 0.000 -ATOM 35 CB PRO 19 5.726 -10.544 2.517 0.000 -ATOM 36 CA SER 20 4.338 -7.669 5.690 0.000 -ATOM 37 CB SER 20 3.707 -6.928 5.078 0.000 +ATOM 2 CB ASN 1 5.357 0.448 0.458 0.000 +ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.455 -4.577 1.073 0.000 +ATOM 5 CA TYR 3 1.398 -4.127 -2.708 0.000 +ATOM 6 CB TYR 3 -0.630 -3.166 -3.773 0.000 +ATOM 7 CA ILE 4 2.512 -7.651 -3.595 0.000 +ATOM 8 CB ILE 4 4.080 -7.815 -2.778 0.000 +ATOM 9 CA GLN 5 0.628 -9.149 -0.654 0.000 +ATOM 10 CB GLN 5 1.155 -8.714 1.479 0.000 +ATOM 11 CA TRP 6 -2.389 -6.947 -1.353 0.000 +ATOM 12 CB TRP 6 -3.938 -4.870 -1.080 0.000 +ATOM 13 CA LEU 7 -2.487 -7.976 -5.010 0.000 +ATOM 14 CB LEU 7 -2.661 -6.530 -6.290 0.000 +ATOM 15 CA LYS 8 -2.158 -11.649 -4.092 0.000 +ATOM 16 CB LYS 8 -0.045 -11.275 -2.730 0.000 +ATOM 17 CA ASP 9 -5.408 -11.598 -2.123 0.000 +ATOM 18 CB ASP 9 -6.813 -11.512 -1.155 0.000 +ATOM 19 CA GLY 10 -7.531 -10.805 -5.174 0.000 +ATOM 20 CA GLY 11 -10.863 -12.252 -6.289 0.000 +ATOM 21 CA PRO 12 -11.580 -15.776 -7.516 0.000 +ATOM 22 CB PRO 12 -12.835 -15.414 -7.192 0.000 +ATOM 23 CA SER 13 -8.953 -16.612 -10.130 0.000 +ATOM 24 CB SER 13 -9.335 -16.974 -11.153 0.000 +ATOM 25 CA SER 14 -8.633 -12.957 -11.118 0.000 +ATOM 26 CB SER 14 -9.261 -12.310 -10.404 0.000 +ATOM 27 CA GLY 15 -5.547 -12.526 -8.944 0.000 +ATOM 28 CA ARG 16 -5.614 -15.326 -6.375 0.000 +ATOM 29 CB ARG 16 -4.911 -14.808 -3.484 0.000 +ATOM 30 CA PRO 17 -8.497 -16.562 -4.232 0.000 +ATOM 31 CB PRO 17 -7.751 -17.681 -4.267 0.000 +ATOM 32 CA PRO 18 -10.037 -14.182 -1.701 0.000 +ATOM 33 CB PRO 18 -11.138 -14.432 -2.432 0.000 +ATOM 34 CA PRO 19 -9.487 -14.927 1.985 0.000 +ATOM 35 CB PRO 19 -8.184 -14.721 1.720 0.000 +ATOM 36 CA SER 20 -13.077 -14.092 2.907 0.000 +ATOM 37 CB SER 20 -13.529 -13.157 2.415 0.000 TER CONECT 1 3 2 CONECT 3 5 4