X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40036.pdb;h=08e5e0aa388e49551803c6ac9a2fab0ea2d910ae;hb=dea2e7e9c8a159fba253863186d91d90930f17c6;hp=de8af84b3ce6e42185cac947ceb343f1b93efd46;hpb=973e30c3fc3444f4e49450c68a510ce149896509;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@036.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@036.pdb index de8af84..08e5e0a 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@036.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@036.pdb @@ -1,42 +1,44 @@ -REMARK GM 36 e 7799718 m 31395 ENERGY -1.86521E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 36 e 3704428 m 15911 ENERGY -2.13248E+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 4.368 0.267 1.563 0.000 -ATOM 3 CA LEU 2 4.040 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.808 -5.681 0.371 0.000 -ATOM 5 CA TYR 3 1.477 -4.088 -2.790 0.000 -ATOM 6 CB TYR 3 0.568 -1.776 -2.820 0.000 -ATOM 7 CA ILE 4 4.027 -3.182 -5.458 0.000 -ATOM 8 CB ILE 4 4.200 -1.532 -6.090 0.000 -ATOM 9 CA GLN 5 6.600 -5.577 -4.014 0.000 -ATOM 10 CB GLN 5 7.345 -6.464 -2.097 0.000 -ATOM 11 CA TRP 6 3.930 -8.221 -3.448 0.000 -ATOM 12 CB TRP 6 3.196 -10.410 -2.243 0.000 -ATOM 13 CA LEU 7 2.404 -7.598 -6.872 0.000 -ATOM 14 CB LEU 7 0.881 -6.542 -6.302 0.000 -ATOM 15 CA LYS 8 5.835 -7.562 -8.506 0.000 -ATOM 16 CB LYS 8 6.643 -5.154 -8.476 0.000 -ATOM 17 CA ASP 9 6.756 -10.935 -7.016 0.000 -ATOM 18 CB ASP 9 6.935 -10.498 -5.373 0.000 -ATOM 19 CA GLY 10 4.633 -12.875 -9.500 0.000 -ATOM 20 CA GLY 11 1.233 -14.567 -9.377 0.000 -ATOM 21 CA PRO 12 2.262 -17.000 -6.646 0.000 -ATOM 22 CB PRO 12 3.355 -17.282 -7.378 0.000 -ATOM 23 CA SER 13 3.400 -14.138 -4.421 0.000 -ATOM 24 CB SER 13 3.904 -13.293 -5.017 0.000 -ATOM 25 CA SER 14 -0.042 -12.537 -4.582 0.000 -ATOM 26 CB SER 14 0.422 -11.597 -5.054 0.000 -ATOM 27 CA GLY 15 -1.809 -15.766 -3.634 0.000 -ATOM 28 CA ARG 16 0.520 -16.587 -0.746 0.000 -ATOM 29 CB ARG 16 2.937 -16.885 -2.531 0.000 -ATOM 30 CA PRO 17 0.794 -14.541 2.444 0.000 -ATOM 31 CB PRO 17 1.194 -15.754 2.866 0.000 -ATOM 32 CA PRO 18 2.405 -11.107 2.210 0.000 -ATOM 33 CB PRO 18 1.316 -10.739 2.908 0.000 -ATOM 34 CA PRO 19 5.922 -10.695 3.590 0.000 -ATOM 35 CB PRO 19 6.210 -10.302 2.337 0.000 -ATOM 36 CA SER 20 5.001 -7.568 5.542 0.000 -ATOM 37 CB SER 20 4.342 -6.816 4.974 0.000 +ATOM 2 CB ASN 1 4.375 0.203 1.570 0.000 +ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.285 -4.656 1.211 0.000 +ATOM 5 CA TYR 3 1.614 -4.113 -2.907 0.000 +ATOM 6 CB TYR 3 -0.269 -3.081 -4.156 0.000 +ATOM 7 CA ILE 4 2.757 -7.655 -3.674 0.000 +ATOM 8 CB ILE 4 4.215 -7.916 -2.693 0.000 +ATOM 9 CA GLN 5 0.710 -9.094 -0.814 0.000 +ATOM 10 CB GLN 5 2.105 -9.557 0.877 0.000 +ATOM 11 CA TRP 6 -2.248 -6.881 -1.703 0.000 +ATOM 12 CB TRP 6 -3.339 -4.518 -1.820 0.000 +ATOM 13 CA LEU 7 -2.067 -7.874 -5.366 0.000 +ATOM 14 CB LEU 7 -2.283 -6.452 -6.666 0.000 +ATOM 15 CA LYS 8 -1.455 -11.512 -4.453 0.000 +ATOM 16 CB LYS 8 -1.020 -11.755 -1.961 0.000 +ATOM 17 CA ASP 9 -4.711 -11.700 -2.503 0.000 +ATOM 18 CB ASP 9 -6.144 -11.744 -1.573 0.000 +ATOM 19 CA GLY 10 -6.844 -11.758 -5.647 0.000 +ATOM 20 CA GLY 11 -8.561 -14.715 -7.304 0.000 +ATOM 21 CA PRO 12 -7.722 -18.376 -6.723 0.000 +ATOM 22 CB PRO 12 -8.847 -18.564 -7.436 0.000 +ATOM 23 CA SER 13 -4.311 -19.360 -8.078 0.000 +ATOM 24 CB SER 13 -4.187 -20.445 -8.438 0.000 +ATOM 25 CA SER 14 -5.287 -17.958 -11.473 0.000 +ATOM 26 CB SER 14 -6.422 -17.867 -11.632 0.000 +ATOM 27 CA GLY 15 -4.852 -14.407 -10.190 0.000 +ATOM 28 CA ARG 16 -3.629 -14.952 -6.633 0.000 +ATOM 29 CB ARG 16 -1.166 -14.113 -8.166 0.000 +ATOM 30 CA PRO 17 -5.488 -16.224 -3.573 0.000 +ATOM 31 CB PRO 17 -4.490 -15.597 -2.924 0.000 +ATOM 32 CA PRO 18 -8.926 -14.864 -2.697 0.000 +ATOM 33 CB PRO 18 -9.377 -15.970 -3.315 0.000 +ATOM 34 CA PRO 19 -9.865 -14.460 0.963 0.000 +ATOM 35 CB PRO 19 -10.274 -13.239 0.576 0.000 +ATOM 36 CA SER 20 -12.512 -17.181 0.794 0.000 +ATOM 37 CB SER 20 -13.144 -17.227 -0.165 0.000 TER CONECT 1 3 2 CONECT 3 5 4