X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40014.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40014.pdb;h=3a58ba4aaa90da5d5ba2abc37ba00aab8af7a157;hp=c0bd04a47923d781b9a37f1335968b4eebdb996b;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@014.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@014.pdb index c0bd04a..3a58ba4 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@014.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@014.pdb @@ -1,42 +1,45 @@ -REMARK GM 14 e 490117 m 1889 ENERGY -1.64258E+02 -HELIX 1 H1 TYR 3 GLY 10 1 7 +REMARK GM 14 e 556867 m 2100 ENERGY -2.00017E+02 +SHEET 1 B1 2 GLN 5 LEU 7 0 +SHEET 2 B1 2 GLY 10 PRO 12 -1 N PRO 12 O GLN 5 +SHEET 1 B2 2 ASP 9 GLY 11 0 +SHEET 2 B2 2 SER 14 ARG 16 -1 N ARG 16 O ASP 9 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.310 0.400 1.554 0.000 -ATOM 3 CA LEU 2 5.615 -3.338 0.000 0.000 -ATOM 4 CB LEU 2 6.362 -4.683 -1.180 0.000 -ATOM 5 CA TYR 3 7.490 -4.715 3.005 0.000 -ATOM 6 CB TYR 3 7.548 -7.150 2.515 0.000 -ATOM 7 CA ILE 4 10.871 -3.874 1.488 0.000 -ATOM 8 CB ILE 4 11.695 -5.089 0.489 0.000 -ATOM 9 CA GLN 5 9.753 -0.319 0.744 0.000 -ATOM 10 CB GLN 5 7.940 -0.063 -0.546 0.000 -ATOM 11 CA TRP 6 8.165 -0.033 4.184 0.000 -ATOM 12 CB TRP 6 7.274 1.513 6.083 0.000 -ATOM 13 CA LEU 7 11.192 -1.632 5.833 0.000 -ATOM 14 CB LEU 7 10.426 -3.395 6.090 0.000 -ATOM 15 CA LYS 8 13.551 0.559 3.815 0.000 -ATOM 16 CB LYS 8 15.541 -0.641 4.843 0.000 -ATOM 17 CA ASP 9 11.642 3.693 4.804 0.000 -ATOM 18 CB ASP 9 10.101 3.829 4.077 0.000 -ATOM 19 CA GLY 10 12.786 3.510 8.423 0.000 -ATOM 20 CA GLY 11 16.195 2.017 7.658 0.000 -ATOM 21 CA PRO 12 19.413 3.537 6.327 0.000 -ATOM 22 CB PRO 12 19.735 2.299 5.912 0.000 -ATOM 23 CA SER 13 17.624 5.273 3.458 0.000 -ATOM 24 CB SER 13 16.721 4.720 3.010 0.000 -ATOM 25 CA SER 14 15.702 7.566 5.801 0.000 -ATOM 26 CB SER 14 15.134 7.009 6.632 0.000 -ATOM 27 CA GLY 15 18.802 8.495 7.794 0.000 -ATOM 28 CA ARG 16 20.851 9.456 4.742 0.000 -ATOM 29 CB ARG 16 19.787 8.324 2.152 0.000 -ATOM 30 CA PRO 17 19.796 12.431 2.626 0.000 -ATOM 31 CB PRO 17 21.133 12.484 2.493 0.000 -ATOM 32 CA PRO 18 16.936 11.930 0.174 0.000 -ATOM 33 CB PRO 18 16.472 13.065 0.726 0.000 -ATOM 34 CA PRO 19 17.762 11.843 -3.534 0.000 -ATOM 35 CB PRO 19 17.810 10.530 -3.247 0.000 -ATOM 36 CA SER 20 16.027 14.366 -5.784 0.000 -ATOM 37 CB SER 20 16.721 15.272 -5.923 0.000 +ATOM 2 CB ASN 1 4.262 1.424 0.770 0.000 +ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.069 -4.993 1.122 0.000 +ATOM 5 CA TYR 3 1.480 -4.132 -2.789 0.000 +ATOM 6 CB TYR 3 -0.081 -2.512 -3.842 0.000 +ATOM 7 CA ILE 4 2.474 -7.735 -3.475 0.000 +ATOM 8 CB ILE 4 3.758 -8.576 -2.583 0.000 +ATOM 9 CA GLN 5 0.563 -9.026 -0.455 0.000 +ATOM 10 CB GLN 5 0.715 -8.418 1.696 0.000 +ATOM 11 CA TRP 6 -2.319 -6.640 -1.122 0.000 +ATOM 12 CB TRP 6 -3.753 -4.477 -0.895 0.000 +ATOM 13 CA LEU 7 -2.739 -7.831 -4.707 0.000 +ATOM 14 CB LEU 7 -2.323 -6.304 -5.827 0.000 +ATOM 15 CA LYS 8 -2.929 -11.480 -3.666 0.000 +ATOM 16 CB LYS 8 -0.914 -11.356 -2.123 0.000 +ATOM 17 CA ASP 9 -6.562 -11.666 -4.766 0.000 +ATOM 18 CB ASP 9 -7.847 -11.771 -3.645 0.000 +ATOM 19 CA GLY 10 -7.049 -7.982 -3.972 0.000 +ATOM 20 CA GLY 11 -5.918 -8.344 -0.363 0.000 +ATOM 21 CA PRO 12 -4.408 -11.779 0.238 0.000 +ATOM 22 CB PRO 12 -3.515 -11.181 1.046 0.000 +ATOM 23 CA SER 13 -7.771 -13.308 -0.654 0.000 +ATOM 24 CB SER 13 -8.193 -14.045 0.122 0.000 +ATOM 25 CA SER 14 -9.693 -10.269 0.576 0.000 +ATOM 26 CB SER 14 -8.901 -10.192 1.406 0.000 +ATOM 27 CA GLY 15 -11.135 -9.324 -2.810 0.000 +ATOM 28 CA ARG 16 -11.901 -12.882 -3.903 0.000 +ATOM 29 CB ARG 16 -10.660 -11.552 -6.313 0.000 +ATOM 30 CA PRO 17 -14.849 -14.774 -2.429 0.000 +ATOM 31 CB PRO 17 -14.807 -15.268 -3.680 0.000 +ATOM 32 CA PRO 18 -14.430 -16.304 1.024 0.000 +ATOM 33 CB PRO 18 -15.578 -15.649 1.271 0.000 +ATOM 34 CA PRO 19 -14.213 -20.089 1.285 0.000 +ATOM 35 CB PRO 19 -12.915 -19.772 1.434 0.000 +ATOM 36 CA SER 20 -16.877 -21.877 3.320 0.000 +ATOM 37 CB SER 20 -17.358 -22.753 2.751 0.000 TER CONECT 1 3 2 CONECT 3 5 4