X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40012.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40012.pdb;h=af984e7f432951de92dd33bcdcb2e3dcdb3ac5d3;hp=5aea7195fb25e76c3820c998968478b281fa6121;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@012.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@012.pdb index 5aea719..af984e7 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@012.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@012.pdb @@ -1,42 +1,43 @@ -REMARK GM 12 e 292425 m 1110 ENERGY -1.62504E+02 -HELIX 1 H1 TYR 3 PRO 12 1 9 +REMARK GM 12 e 327369 m 1204 ENERGY -1.94422E+02 +SHEET 1 B1 2 GLN 5 LEU 7 0 +SHEET 2 B1 2 GLY 10 PRO 12 -1 N PRO 12 O GLN 5 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.218 1.481 0.683 0.000 -ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 2.680 -5.174 0.008 0.000 -ATOM 5 CA TYR 3 5.950 -5.586 -2.753 0.000 -ATOM 6 CB TYR 3 6.783 -7.607 -1.572 0.000 -ATOM 7 CA ILE 4 2.773 -7.052 -4.235 0.000 -ATOM 8 CB ILE 4 2.189 -8.676 -3.819 0.000 -ATOM 9 CA GLN 5 1.077 -3.651 -4.182 0.000 -ATOM 10 CB GLN 5 1.221 -1.974 -2.705 0.000 -ATOM 11 CA TRP 6 4.208 -2.008 -5.574 0.000 -ATOM 12 CB TRP 6 4.762 -0.406 -7.552 0.000 -ATOM 13 CA LEU 7 4.685 -4.807 -8.099 0.000 -ATOM 14 CB LEU 7 6.064 -5.821 -7.187 0.000 -ATOM 15 CA LYS 8 1.004 -4.694 -9.034 0.000 -ATOM 16 CB LYS 8 0.097 -6.788 -7.916 0.000 -ATOM 17 CA ASP 9 1.076 -0.903 -9.292 0.000 -ATOM 18 CB ASP 9 0.771 -0.294 -7.725 0.000 -ATOM 19 CA GLY 10 3.674 -0.917 -12.066 0.000 -ATOM 20 CA GLY 11 2.532 -4.192 -13.618 0.000 -ATOM 21 CA PRO 12 -0.700 -4.894 -15.489 0.000 -ATOM 22 CB PRO 12 -0.748 -6.123 -14.945 0.000 -ATOM 23 CA SER 13 -2.742 -2.770 -13.089 0.000 -ATOM 24 CB SER 13 -2.731 -3.279 -12.057 0.000 -ATOM 25 CA SER 14 -1.083 0.440 -14.263 0.000 -ATOM 26 CB SER 14 -0.007 0.607 -13.892 0.000 -ATOM 27 CA GLY 15 -0.174 -0.888 -17.705 0.000 -ATOM 28 CA ARG 16 3.585 -0.764 -17.162 0.000 -ATOM 29 CB ARG 16 5.293 -2.118 -15.072 0.000 -ATOM 30 CA PRO 17 6.336 -2.843 -18.758 0.000 -ATOM 31 CB PRO 17 6.809 -1.600 -18.961 0.000 -ATOM 32 CA PRO 18 7.558 -5.913 -16.881 0.000 -ATOM 33 CB PRO 18 7.371 -6.518 -18.068 0.000 -ATOM 34 CA PRO 19 11.027 -5.805 -15.335 0.000 -ATOM 35 CB PRO 19 10.273 -5.663 -14.230 0.000 -ATOM 36 CA SER 20 13.611 -8.281 -16.613 0.000 -ATOM 37 CB SER 20 14.229 -7.741 -17.418 0.000 +ATOM 2 CB ASN 1 4.262 1.425 0.770 0.000 +ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.069 -4.993 1.122 0.000 +ATOM 5 CA TYR 3 1.478 -4.132 -2.787 0.000 +ATOM 6 CB TYR 3 -0.091 -2.515 -3.833 0.000 +ATOM 7 CA ILE 4 2.485 -7.728 -3.488 0.000 +ATOM 8 CB ILE 4 3.749 -8.584 -2.580 0.000 +ATOM 9 CA GLN 5 0.597 -9.035 -0.460 0.000 +ATOM 10 CB GLN 5 0.619 -8.413 1.692 0.000 +ATOM 11 CA TRP 6 -2.318 -6.691 -1.129 0.000 +ATOM 12 CB TRP 6 -3.699 -4.489 -0.962 0.000 +ATOM 13 CA LEU 7 -2.700 -7.870 -4.721 0.000 +ATOM 14 CB LEU 7 -2.294 -6.333 -5.831 0.000 +ATOM 15 CA LYS 8 -2.895 -11.523 -3.693 0.000 +ATOM 16 CB LYS 8 -1.050 -11.457 -1.947 0.000 +ATOM 17 CA ASP 9 -6.554 -11.694 -4.705 0.000 +ATOM 18 CB ASP 9 -6.919 -11.719 -3.036 0.000 +ATOM 19 CA GLY 10 -7.001 -7.992 -3.974 0.000 +ATOM 20 CA GLY 11 -6.041 -8.420 -0.322 0.000 +ATOM 21 CA PRO 12 -4.351 -11.761 0.328 0.000 +ATOM 22 CB PRO 12 -3.685 -10.982 1.199 0.000 +ATOM 23 CA SER 13 -6.507 -14.871 0.677 0.000 +ATOM 24 CB SER 13 -7.285 -15.665 0.970 0.000 +ATOM 25 CA SER 14 -9.391 -13.496 -1.380 0.000 +ATOM 26 CB SER 14 -10.135 -14.355 -1.555 0.000 +ATOM 27 CA GLY 15 -9.713 -10.310 0.665 0.000 +ATOM 28 CA ARG 16 -8.153 -11.675 3.850 0.000 +ATOM 29 CB ARG 16 -11.101 -11.501 4.484 0.000 +ATOM 30 CA PRO 17 -4.551 -11.724 5.060 0.000 +ATOM 31 CB PRO 17 -5.167 -11.159 6.114 0.000 +ATOM 32 CA PRO 18 -2.558 -14.951 4.822 0.000 +ATOM 33 CB PRO 18 -1.883 -14.225 3.912 0.000 +ATOM 34 CA PRO 19 -1.694 -16.745 8.058 0.000 +ATOM 35 CB PRO 19 -2.545 -17.652 7.546 0.000 +ATOM 36 CA SER 20 1.977 -17.084 8.979 0.000 +ATOM 37 CB SER 20 2.198 -16.743 10.055 0.000 TER CONECT 1 3 2 CONECT 3 5 4