X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40025.pdb;h=6256ad4388c9b93ce0091f0546ab80cb7062df28;hb=dea2e7e9c8a159fba253863186d91d90930f17c6;hp=fc74ee24ec8512cea8ef867604a6255f99ad7626;hpb=5ea13d68ca6fd3bf714767029b01e1ae988289d2;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@025.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@025.pdb index fc74ee2..6256ad4 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@025.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@025.pdb @@ -1,42 +1,44 @@ -REMARK GM 25 e 2229133 m 8565 ENERGY -1.81572E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 25 e 1712234 m 6939 ENERGY -2.11952E+02 +HELIX 1 H1 TYR 3 ASP 9 1 6 +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 5.362 0.488 0.398 0.000 +ATOM 2 CB ASN 1 5.357 0.448 0.458 0.000 ATOM 3 CA LEU 2 4.043 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.839 -5.700 0.281 0.000 -ATOM 5 CA TYR 3 1.606 -4.079 -2.901 0.000 -ATOM 6 CB TYR 3 0.834 -1.718 -2.936 0.000 -ATOM 7 CA ILE 4 4.258 -3.130 -5.452 0.000 -ATOM 8 CB ILE 4 4.474 -1.463 -6.025 0.000 -ATOM 9 CA GLN 5 6.810 -5.454 -3.864 0.000 -ATOM 10 CB GLN 5 7.371 -3.903 -2.348 0.000 -ATOM 11 CA TRP 6 4.174 -8.158 -3.440 0.000 -ATOM 12 CB TRP 6 2.961 -10.247 -2.466 0.000 -ATOM 13 CA LEU 7 2.841 -7.567 -6.949 0.000 -ATOM 14 CB LEU 7 1.173 -6.976 -6.156 0.000 -ATOM 15 CA LYS 8 6.362 -7.425 -8.371 0.000 -ATOM 16 CB LYS 8 6.897 -4.950 -8.578 0.000 -ATOM 17 CA ASP 9 7.370 -10.665 -6.662 0.000 -ATOM 18 CB ASP 9 6.741 -10.800 -5.078 0.000 -ATOM 19 CA GLY 10 4.906 -12.730 -8.688 0.000 -ATOM 20 CA GLY 11 1.181 -12.404 -8.008 0.000 -ATOM 21 CA PRO 12 -0.467 -12.748 -4.602 0.000 -ATOM 22 CB PRO 12 -0.977 -11.506 -4.533 0.000 -ATOM 23 CA SER 13 0.513 -16.406 -4.282 0.000 -ATOM 24 CB SER 13 0.588 -16.999 -5.264 0.000 -ATOM 25 CA SER 14 4.211 -15.622 -3.900 0.000 -ATOM 26 CB SER 14 4.335 -14.479 -3.937 0.000 -ATOM 27 CA GLY 15 6.179 -16.212 -0.703 0.000 -ATOM 28 CA ARG 16 5.166 -12.924 0.910 0.000 -ATOM 29 CB ARG 16 6.204 -10.422 -0.425 0.000 -ATOM 30 CA PRO 17 1.793 -12.006 2.399 0.000 -ATOM 31 CB PRO 17 2.553 -11.045 2.953 0.000 -ATOM 32 CA PRO 18 -1.104 -11.286 0.046 0.000 -ATOM 33 CB PRO 18 -1.710 -12.203 0.821 0.000 -ATOM 34 CA PRO 19 -2.213 -7.672 -0.337 0.000 -ATOM 35 CB PRO 19 -1.056 -7.515 -1.005 0.000 -ATOM 36 CA SER 20 -5.894 -8.552 0.000 0.000 -ATOM 37 CB SER 20 -6.213 -9.522 -0.528 0.000 +ATOM 4 CB LEU 2 5.447 -4.584 1.077 0.000 +ATOM 5 CA TYR 3 1.400 -4.127 -2.710 0.000 +ATOM 6 CB TYR 3 -0.623 -3.161 -3.779 0.000 +ATOM 7 CA ILE 4 2.511 -7.653 -3.591 0.000 +ATOM 8 CB ILE 4 4.078 -7.823 -2.771 0.000 +ATOM 9 CA GLN 5 0.630 -9.144 -0.645 0.000 +ATOM 10 CB GLN 5 1.072 -8.700 1.506 0.000 +ATOM 11 CA TRP 6 -2.387 -6.943 -1.345 0.000 +ATOM 12 CB TRP 6 -3.937 -4.866 -1.076 0.000 +ATOM 13 CA LEU 7 -2.490 -7.978 -5.000 0.000 +ATOM 14 CB LEU 7 -2.658 -6.533 -6.282 0.000 +ATOM 15 CA LYS 8 -2.152 -11.649 -4.077 0.000 +ATOM 16 CB LYS 8 -0.044 -11.275 -2.708 0.000 +ATOM 17 CA ASP 9 -5.404 -11.603 -2.112 0.000 +ATOM 18 CB ASP 9 -6.848 -11.557 -1.198 0.000 +ATOM 19 CA GLY 10 -7.532 -10.839 -5.166 0.000 +ATOM 20 CA GLY 11 -10.821 -12.373 -6.291 0.000 +ATOM 21 CA PRO 12 -11.426 -15.843 -7.717 0.000 +ATOM 22 CB PRO 12 -12.675 -15.589 -7.290 0.000 +ATOM 23 CA SER 13 -8.816 -16.398 -10.423 0.000 +ATOM 24 CB SER 13 -9.202 -16.698 -11.464 0.000 +ATOM 25 CA SER 14 -8.632 -12.673 -11.153 0.000 +ATOM 26 CB SER 14 -9.266 -12.090 -10.391 0.000 +ATOM 27 CA GLY 15 -5.521 -12.292 -9.003 0.000 +ATOM 28 CA ARG 16 -5.430 -15.269 -6.643 0.000 +ATOM 29 CB ARG 16 -5.005 -14.847 -3.682 0.000 +ATOM 30 CA PRO 17 -8.252 -16.737 -4.564 0.000 +ATOM 31 CB PRO 17 -7.637 -17.879 -4.919 0.000 +ATOM 32 CA PRO 18 -9.695 -14.628 -1.751 0.000 +ATOM 33 CB PRO 18 -10.829 -14.808 -2.451 0.000 +ATOM 34 CA PRO 19 -9.117 -15.796 1.819 0.000 +ATOM 35 CB PRO 19 -8.014 -15.035 1.705 0.000 +ATOM 36 CA SER 20 -12.619 -14.812 2.918 0.000 +ATOM 37 CB SER 20 -13.003 -13.795 2.544 0.000 TER CONECT 1 3 2 CONECT 3 5 4