X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40024.pdb;h=40359ca72c6fe826c80d7d66afe89361ae637a88;hb=dea2e7e9c8a159fba253863186d91d90930f17c6;hp=6f8a1bfb559a9c4285a35e0433822dc925d3665a;hpb=5ea13d68ca6fd3bf714767029b01e1ae988289d2;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@024.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@024.pdb index 6f8a1bf..40359ca 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@024.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@024.pdb @@ -1,42 +1,44 @@ -REMARK GM 24 e 2133915 m 8192 ENERGY -1.81572E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 24 e 1531742 m 6175 ENERGY -2.11759E+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 3 CA LEU 2 4.042 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.838 -5.700 0.280 0.000 -ATOM 5 CA TYR 3 1.609 -4.079 -2.904 0.000 -ATOM 6 CB TYR 3 0.837 -1.718 -2.939 0.000 -ATOM 7 CA ILE 4 4.264 -3.128 -5.451 0.000 -ATOM 8 CB ILE 4 4.481 -1.461 -6.023 0.000 -ATOM 9 CA GLN 5 6.815 -5.452 -3.860 0.000 -ATOM 10 CB GLN 5 7.373 -3.898 -2.346 0.000 -ATOM 11 CA TRP 6 4.179 -8.157 -3.442 0.000 -ATOM 12 CB TRP 6 2.966 -10.248 -2.470 0.000 -ATOM 13 CA LEU 7 2.850 -7.565 -6.952 0.000 -ATOM 14 CB LEU 7 1.181 -6.974 -6.161 0.000 -ATOM 15 CA LYS 8 6.372 -7.421 -8.370 0.000 -ATOM 16 CB LYS 8 6.907 -4.946 -8.574 0.000 -ATOM 17 CA ASP 9 7.379 -10.662 -6.660 0.000 -ATOM 18 CB ASP 9 6.749 -10.798 -5.078 0.000 -ATOM 19 CA GLY 10 4.916 -12.726 -8.689 0.000 -ATOM 20 CA GLY 11 1.191 -12.400 -8.013 0.000 -ATOM 21 CA PRO 12 -0.461 -12.746 -4.609 0.000 -ATOM 22 CB PRO 12 -0.970 -11.503 -4.540 0.000 -ATOM 23 CA SER 13 0.517 -16.404 -4.290 0.000 -ATOM 24 CB SER 13 0.593 -16.997 -5.273 0.000 -ATOM 25 CA SER 14 4.216 -15.622 -3.906 0.000 -ATOM 26 CB SER 14 4.340 -14.479 -3.942 0.000 -ATOM 27 CA GLY 15 6.183 -16.215 -0.709 0.000 -ATOM 28 CA ARG 16 5.171 -12.927 0.906 0.000 -ATOM 29 CB ARG 16 6.207 -10.422 -0.424 0.000 -ATOM 30 CA PRO 17 1.797 -12.010 2.394 0.000 -ATOM 31 CB PRO 17 2.557 -11.050 2.949 0.000 -ATOM 32 CA PRO 18 -1.098 -11.287 0.041 0.000 -ATOM 33 CB PRO 18 -1.707 -12.201 0.817 0.000 -ATOM 34 CA PRO 19 -2.207 -7.672 -0.339 0.000 -ATOM 35 CB PRO 19 -1.052 -7.516 -1.010 0.000 -ATOM 36 CA SER 20 -5.888 -8.551 0.008 0.000 -ATOM 37 CB SER 20 -6.209 -9.522 -0.519 0.000 +ATOM 2 CB ASN 1 4.291 1.401 0.795 0.000 +ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.377 -4.614 1.139 0.000 +ATOM 5 CA TYR 3 1.513 -4.118 -2.820 0.000 +ATOM 6 CB TYR 3 -0.457 -3.138 -3.972 0.000 +ATOM 7 CA ILE 4 2.670 -7.636 -3.672 0.000 +ATOM 8 CB ILE 4 4.195 -7.825 -2.781 0.000 +ATOM 9 CA GLN 5 0.681 -9.146 -0.807 0.000 +ATOM 10 CB GLN 5 0.980 -8.708 1.369 0.000 +ATOM 11 CA TRP 6 -2.314 -6.952 -1.615 0.000 +ATOM 12 CB TRP 6 -3.871 -4.875 -1.400 0.000 +ATOM 13 CA LEU 7 -2.264 -7.965 -5.278 0.000 +ATOM 14 CB LEU 7 -2.391 -6.510 -6.553 0.000 +ATOM 15 CA LYS 8 -1.940 -11.639 -4.364 0.000 +ATOM 16 CB LYS 8 0.101 -11.276 -2.894 0.000 +ATOM 17 CA ASP 9 -5.267 -11.625 -2.528 0.000 +ATOM 18 CB ASP 9 -6.746 -11.605 -1.671 0.000 +ATOM 19 CA GLY 10 -7.279 -10.860 -5.659 0.000 +ATOM 20 CA GLY 11 -10.505 -12.420 -6.923 0.000 +ATOM 21 CA PRO 12 -11.016 -15.881 -8.408 0.000 +ATOM 22 CB PRO 12 -12.284 -15.644 -8.027 0.000 +ATOM 23 CA SER 13 -8.299 -16.380 -11.017 0.000 +ATOM 24 CB SER 13 -8.642 -16.674 -12.074 0.000 +ATOM 25 CA SER 14 -8.129 -12.646 -11.704 0.000 +ATOM 26 CB SER 14 -8.799 -12.078 -10.961 0.000 +ATOM 27 CA GLY 15 -5.108 -12.251 -9.433 0.000 +ATOM 28 CA ARG 16 -5.071 -15.250 -7.100 0.000 +ATOM 29 CB ARG 16 -4.773 -14.849 -4.122 0.000 +ATOM 30 CA PRO 17 -7.952 -16.773 -5.146 0.000 +ATOM 31 CB PRO 17 -7.311 -17.904 -5.490 0.000 +ATOM 32 CA PRO 18 -9.522 -14.713 -2.366 0.000 +ATOM 33 CB PRO 18 -10.627 -14.896 -3.112 0.000 +ATOM 34 CA PRO 19 -9.064 -15.913 1.210 0.000 +ATOM 35 CB PRO 19 -7.973 -15.129 1.152 0.000 +ATOM 36 CA SER 20 -12.616 -14.983 2.189 0.000 +ATOM 37 CB SER 20 -12.999 -13.966 1.811 0.000 TER CONECT 1 3 2 CONECT 3 5 4