X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40019.pdb;h=822d69e416cf11462e7e57bea9b7f6c5eaca88c6;hb=7bb45761e592e3631013f7f09a37c57068707c48;hp=120bb4cb08924eedf4c9594f6816a7a4e764e796;hpb=5ea13d68ca6fd3bf714767029b01e1ae988289d2;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@019.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@019.pdb index 120bb4c..822d69e 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@019.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@019.pdb @@ -1,43 +1,42 @@ -REMARK GM 19 e 602498 m 2226 ENERGY -1.76354E+02 -SHEET 1 B1 2 ASN 1 TYR 3 0 -SHEET 2 B1 2 TRP 6 LYS 8 -1 N LYS 8 O ASN 1 +REMARK GM 19 e 959506 m 3752 ENERGY -2.07784E+02 +HELIX 1 H1 TYR 3 ASP 9 1 6 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.243 1.470 0.691 0.000 -ATOM 3 CA LEU 2 4.040 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.244 -5.684 0.377 0.000 -ATOM 5 CA TYR 3 1.494 -4.124 -2.801 0.000 -ATOM 6 CB TYR 3 1.991 -3.310 -5.095 0.000 -ATOM 7 CA ILE 4 2.763 -7.547 -3.858 0.000 -ATOM 8 CB ILE 4 3.997 -7.782 -5.114 0.000 -ATOM 9 CA GLN 5 0.634 -9.348 -1.278 0.000 -ATOM 10 CB GLN 5 0.888 -9.053 0.928 0.000 -ATOM 11 CA TRP 6 -1.174 -6.118 -0.419 0.000 -ATOM 12 CB TRP 6 -1.847 -5.570 -2.875 0.000 -ATOM 13 CA LEU 7 0.558 -4.646 2.626 0.000 -ATOM 14 CB LEU 7 1.744 -4.411 4.142 0.000 -ATOM 15 CA LYS 8 -1.115 -1.272 2.117 0.000 -ATOM 16 CB LYS 8 0.212 -0.889 -0.016 0.000 -ATOM 17 CA ASP 9 -4.470 -2.466 3.442 0.000 -ATOM 18 CB ASP 9 -4.218 -4.153 3.550 0.000 -ATOM 19 CA GLY 10 -3.424 -1.987 7.064 0.000 -ATOM 20 CA GLY 11 -2.330 -5.598 7.521 0.000 -ATOM 21 CA PRO 12 -1.199 -7.980 4.785 0.000 -ATOM 22 CB PRO 12 -0.849 -8.690 5.873 0.000 -ATOM 23 CA SER 13 -3.543 -8.352 1.817 0.000 -ATOM 24 CB SER 13 -4.015 -7.538 1.156 0.000 -ATOM 25 CA SER 14 -3.449 -10.969 -0.937 0.000 -ATOM 26 CB SER 14 -4.055 -11.911 -0.676 0.000 -ATOM 27 CA GLY 15 -5.044 -10.374 -4.334 0.000 -ATOM 28 CA ARG 16 -8.789 -10.305 -4.974 0.000 -ATOM 29 CB ARG 16 -10.139 -12.540 -6.492 0.000 -ATOM 30 CA PRO 17 -11.465 -12.014 -2.886 0.000 -ATOM 31 CB PRO 17 -12.089 -10.864 -3.197 0.000 -ATOM 32 CA PRO 18 -12.140 -15.692 -3.559 0.000 -ATOM 33 CB PRO 18 -11.968 -15.785 -2.229 0.000 -ATOM 34 CA PRO 19 -15.378 -16.606 -5.325 0.000 -ATOM 35 CB PRO 19 -14.599 -16.946 -6.367 0.000 -ATOM 36 CA SER 20 -16.110 -19.464 -2.930 0.000 -ATOM 37 CB SER 20 -15.199 -20.094 -2.621 0.000 +ATOM 2 CB ASN 1 4.252 1.438 0.750 0.000 +ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 4.514 -5.510 0.765 0.000 +ATOM 5 CA TYR 3 1.491 -4.122 -2.800 0.000 +ATOM 6 CB TYR 3 -0.162 -2.490 -3.680 0.000 +ATOM 7 CA ILE 4 2.335 -7.767 -3.466 0.000 +ATOM 8 CB ILE 4 3.668 -8.715 -2.774 0.000 +ATOM 9 CA GLN 5 0.501 -8.922 -0.345 0.000 +ATOM 10 CB GLN 5 0.093 -8.472 1.811 0.000 +ATOM 11 CA TRP 6 -2.392 -6.562 -1.054 0.000 +ATOM 12 CB TRP 6 -3.539 -4.236 -0.813 0.000 +ATOM 13 CA LEU 7 -2.533 -7.573 -4.715 0.000 +ATOM 14 CB LEU 7 -2.466 -5.969 -5.803 0.000 +ATOM 15 CA LYS 8 -2.214 -11.252 -3.821 0.000 +ATOM 16 CB LYS 8 -0.418 -11.282 -2.024 0.000 +ATOM 17 CA ASP 9 -5.371 -11.144 -1.709 0.000 +ATOM 18 CB ASP 9 -6.279 -9.699 -1.615 0.000 +ATOM 19 CA GLY 10 -7.620 -11.964 -4.660 0.000 +ATOM 20 CA GLY 11 -5.205 -14.418 -6.268 0.000 +ATOM 21 CA PRO 12 -4.180 -17.937 -5.265 0.000 +ATOM 22 CB PRO 12 -3.247 -17.849 -6.230 0.000 +ATOM 23 CA SER 13 -2.634 -16.770 -1.995 0.000 +ATOM 24 CB SER 13 -2.273 -15.679 -2.042 0.000 +ATOM 25 CA SER 14 -5.980 -15.721 -0.530 0.000 +ATOM 26 CB SER 14 -6.382 -14.880 -1.202 0.000 +ATOM 27 CA GLY 15 -7.832 -18.726 -1.937 0.000 +ATOM 28 CA ARG 16 -5.704 -21.294 -0.116 0.000 +ATOM 29 CB ARG 16 -3.163 -20.389 1.243 0.000 +ATOM 30 CA PRO 17 -5.793 -21.611 3.670 0.000 +ATOM 31 CB PRO 17 -6.034 -22.887 3.319 0.000 +ATOM 32 CA PRO 18 -3.407 -19.416 5.653 0.000 +ATOM 33 CB PRO 18 -4.498 -19.161 6.397 0.000 +ATOM 34 CA PRO 19 -0.405 -21.068 7.296 0.000 +ATOM 35 CB PRO 19 0.350 -20.391 6.412 0.000 +ATOM 36 CA SER 20 -0.802 -19.073 10.506 0.000 +ATOM 37 CB SER 20 -1.033 -17.952 10.395 0.000 TER CONECT 1 3 2 CONECT 3 5 4