X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40039.pdb;h=f9cf8c018b988ad1df6b6df71f09bbb85d814191;hb=dea2e7e9c8a159fba253863186d91d90930f17c6;hp=2728608fa40d9a164e8979b249eb7980f1e07863;hpb=973e30c3fc3444f4e49450c68a510ce149896509;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@039.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@039.pdb index 2728608..f9cf8c0 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@039.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@039.pdb @@ -1,42 +1,44 @@ -REMARK GM 39 e 8082081 m 32516 ENERGY -1.86522E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +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 4.369 0.266 1.563 0.000 -ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.811 -5.682 0.371 0.000 -ATOM 5 CA TYR 3 1.477 -4.088 -2.789 0.000 -ATOM 6 CB TYR 3 0.570 -1.776 -2.822 0.000 -ATOM 7 CA ILE 4 4.026 -3.182 -5.458 0.000 -ATOM 8 CB ILE 4 4.196 -1.530 -6.087 0.000 -ATOM 9 CA GLN 5 6.599 -5.578 -4.016 0.000 -ATOM 10 CB GLN 5 7.349 -6.460 -2.098 0.000 -ATOM 11 CA TRP 6 3.928 -8.222 -3.452 0.000 -ATOM 12 CB TRP 6 3.170 -10.402 -2.245 0.000 -ATOM 13 CA LEU 7 2.403 -7.596 -6.876 0.000 -ATOM 14 CB LEU 7 0.879 -6.546 -6.297 0.000 -ATOM 15 CA LYS 8 5.834 -7.561 -8.509 0.000 -ATOM 16 CB LYS 8 6.634 -5.150 -8.484 0.000 -ATOM 17 CA ASP 9 6.756 -10.932 -7.015 0.000 -ATOM 18 CB ASP 9 6.934 -10.492 -5.373 0.000 -ATOM 19 CA GLY 10 4.639 -12.876 -9.501 0.000 -ATOM 20 CA GLY 11 1.238 -14.567 -9.382 0.000 -ATOM 21 CA PRO 12 2.263 -16.997 -6.646 0.000 -ATOM 22 CB PRO 12 3.358 -17.279 -7.375 0.000 -ATOM 23 CA SER 13 3.394 -14.132 -4.420 0.000 -ATOM 24 CB SER 13 3.899 -13.287 -5.015 0.000 -ATOM 25 CA SER 14 -0.047 -12.531 -4.596 0.000 -ATOM 26 CB SER 14 0.420 -11.595 -5.072 0.000 -ATOM 27 CA GLY 15 -1.818 -15.757 -3.650 0.000 -ATOM 28 CA ARG 16 0.492 -16.569 -0.744 0.000 -ATOM 29 CB ARG 16 2.911 -16.877 -2.527 0.000 -ATOM 30 CA PRO 17 0.741 -14.511 2.441 0.000 -ATOM 31 CB PRO 17 1.125 -15.726 2.873 0.000 -ATOM 32 CA PRO 18 2.380 -11.090 2.214 0.000 -ATOM 33 CB PRO 18 1.279 -10.711 2.886 0.000 -ATOM 34 CA PRO 19 5.879 -10.698 3.644 0.000 -ATOM 35 CB PRO 19 6.196 -10.290 2.403 0.000 -ATOM 36 CA SER 20 4.953 -7.552 5.565 0.000 -ATOM 37 CB SER 20 4.309 -6.799 4.983 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