X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40012.pdb;h=af984e7f432951de92dd33bcdcb2e3dcdb3ac5d3;hb=dea2e7e9c8a159fba253863186d91d90930f17c6;hp=73ed5f258b6c79739034ab278aaab06ceb4fc403;hpb=973e30c3fc3444f4e49450c68a510ce149896509;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@012.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@012.pdb index 73ed5f2..af984e7 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@012.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@012.pdb @@ -1,43 +1,43 @@ -REMARK GM 12 e 166126 m 553 ENERGY -1.64179E+02 -SHEET 1 B1 2 TYR 3 TRP 6 0 -SHEET 2 B1 2 PRO 12 GLY 15 1 N PRO 12 O TYR 3 +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 4.232 1.456 0.728 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 4.152 -5.495 0.921 0.000 -ATOM 5 CA TYR 3 1.467 -4.133 -2.776 0.000 -ATOM 6 CB TYR 3 -0.942 -4.088 -3.380 0.000 -ATOM 7 CA ILE 4 1.909 -4.660 -6.514 0.000 -ATOM 8 CB ILE 4 2.555 -6.311 -6.418 0.000 -ATOM 9 CA GLN 5 0.851 -2.251 -9.256 0.000 -ATOM 10 CB GLN 5 1.754 -1.196 -11.013 0.000 -ATOM 11 CA TRP 6 -0.322 -5.103 -11.477 0.000 -ATOM 12 CB TRP 6 -0.523 -3.450 -13.480 0.000 -ATOM 13 CA LEU 7 -3.000 -7.645 -10.582 0.000 -ATOM 14 CB LEU 7 -4.909 -7.471 -10.878 0.000 -ATOM 15 CA LYS 8 -1.322 -10.350 -12.656 0.000 -ATOM 16 CB LYS 8 -0.311 -10.128 -14.977 0.000 -ATOM 17 CA ASP 9 1.418 -10.896 -10.080 0.000 -ATOM 18 CB ASP 9 0.862 -9.538 -9.204 0.000 -ATOM 19 CA GLY 10 0.893 -13.602 -7.464 0.000 -ATOM 20 CA GLY 11 1.373 -11.325 -4.461 0.000 -ATOM 21 CA PRO 12 -0.478 -8.161 -3.459 0.000 -ATOM 22 CB PRO 12 0.564 -8.080 -2.614 0.000 -ATOM 23 CA SER 13 -1.733 -6.156 -6.434 0.000 -ATOM 24 CB SER 13 -2.649 -6.770 -6.760 0.000 -ATOM 25 CA SER 14 -2.959 -2.790 -7.701 0.000 -ATOM 26 CB SER 14 -2.101 -2.067 -7.954 0.000 -ATOM 27 CA GLY 15 -4.550 -3.118 -11.136 0.000 -ATOM 28 CA ARG 16 -4.144 -4.804 -14.517 0.000 -ATOM 29 CB ARG 16 -3.757 -2.837 -16.776 0.000 -ATOM 30 CA PRO 17 -1.103 -5.848 -16.544 0.000 -ATOM 31 CB PRO 17 -2.006 -6.769 -16.925 0.000 -ATOM 32 CA PRO 18 0.919 -3.117 -18.245 0.000 -ATOM 33 CB PRO 18 1.958 -3.750 -17.671 0.000 -ATOM 34 CA PRO 19 0.727 -2.855 -22.031 0.000 -ATOM 35 CB PRO 19 -0.142 -1.891 -21.677 0.000 -ATOM 36 CA SER 20 3.939 -3.366 -23.996 0.000 -ATOM 37 CB SER 20 4.815 -3.827 -23.412 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