X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40024.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40024.pdb;h=6daeb66f02cd91a999e3d74be4694b71eb87d917;hp=6f8a1bfb559a9c4285a35e0433822dc925d3665a;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@024.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@024.pdb index 6f8a1bf..6daeb66 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@024.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@024.pdb @@ -1,42 +1,42 @@ -REMARK GM 24 e 2133915 m 8192 ENERGY -1.81572E+02 +REMARK GM 24 e 1214083 m 4827 ENERGY -1.80432E+02 HELIX 1 H1 LEU 2 GLY 10 1 8 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 4.371 0.285 1.558 0.000 +ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 3.973 -5.730 -0.002 0.000 +ATOM 5 CA TYR 3 1.517 -4.079 -2.827 0.000 +ATOM 6 CB TYR 3 0.632 -1.767 -2.626 0.000 +ATOM 7 CA ILE 4 4.113 -3.199 -5.458 0.000 +ATOM 8 CB ILE 4 4.395 -1.543 -6.035 0.000 +ATOM 9 CA GLN 5 6.620 -5.638 -3.973 0.000 +ATOM 10 CB GLN 5 7.413 -4.151 -2.497 0.000 +ATOM 11 CA TRP 6 3.908 -8.266 -3.552 0.000 +ATOM 12 CB TRP 6 3.363 -10.804 -3.338 0.000 +ATOM 13 CA LEU 7 2.490 -7.495 -6.993 0.000 +ATOM 14 CB LEU 7 0.842 -6.841 -6.207 0.000 +ATOM 15 CA LYS 8 5.930 -7.802 -8.577 0.000 +ATOM 16 CB LYS 8 6.404 -5.331 -8.933 0.000 +ATOM 17 CA ASP 9 6.691 -11.024 -6.711 0.000 +ATOM 18 CB ASP 9 6.781 -11.984 -5.301 0.000 +ATOM 19 CA GLY 10 4.293 -13.056 -8.848 0.000 +ATOM 20 CA GLY 11 1.286 -12.399 -6.620 0.000 +ATOM 21 CA PRO 12 -2.454 -12.078 -7.212 0.000 +ATOM 22 CB PRO 12 -2.479 -11.108 -6.280 0.000 +ATOM 23 CA SER 13 -1.928 -9.703 -10.132 0.000 +ATOM 24 CB SER 13 -1.036 -8.988 -10.003 0.000 +ATOM 25 CA SER 14 -0.167 -12.362 -12.198 0.000 +ATOM 26 CB SER 14 0.849 -12.692 -11.770 0.000 +ATOM 27 CA GLY 15 -2.161 -15.286 -10.813 0.000 +ATOM 28 CA ARG 16 0.777 -16.912 -9.034 0.000 +ATOM 29 CB ARG 16 2.697 -15.895 -6.937 0.000 +ATOM 30 CA PRO 17 0.852 -19.243 -6.034 0.000 +ATOM 31 CB PRO 17 1.627 -19.920 -6.900 0.000 +ATOM 32 CA PRO 18 1.298 -17.679 -2.599 0.000 +ATOM 33 CB PRO 18 0.292 -18.506 -2.264 0.000 +ATOM 34 CA PRO 19 4.657 -18.086 -0.870 0.000 +ATOM 35 CB PRO 19 4.844 -16.802 -1.225 0.000 +ATOM 36 CA SER 20 3.063 -18.729 2.519 0.000 +ATOM 37 CB SER 20 2.151 -18.073 2.765 0.000 TER CONECT 1 3 2 CONECT 3 5 4