X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40013.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40013.pdb;h=5a6730e52fb94f405b111881dd231293de928916;hp=98de0e20617734000820dbd3e397338eb38d0a8d;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@013.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@013.pdb index 98de0e2..5a6730e 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@013.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@013.pdb @@ -1,42 +1,43 @@ -REMARK GM 13 e 413969 m 1591 ENERGY -1.64257E+02 -HELIX 1 H1 TYR 3 GLY 10 1 7 +REMARK GM 13 e 506809 m 1908 ENERGY -1.95276E+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 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 -3.339 0.000 0.000 -ATOM 4 CB LEU 2 6.365 -4.682 -1.180 0.000 -ATOM 5 CA TYR 3 7.485 -4.717 3.007 0.000 -ATOM 6 CB TYR 3 7.543 -7.152 2.516 0.000 -ATOM 7 CA ILE 4 10.868 -3.877 1.495 0.000 -ATOM 8 CB ILE 4 11.693 -5.093 0.496 0.000 -ATOM 9 CA GLN 5 9.753 -0.322 0.751 0.000 -ATOM 10 CB GLN 5 7.941 -0.063 -0.541 0.000 -ATOM 11 CA TRP 6 8.160 -0.037 4.189 0.000 -ATOM 12 CB TRP 6 7.274 1.515 6.085 0.000 -ATOM 13 CA LEU 7 11.184 -1.638 5.842 0.000 -ATOM 14 CB LEU 7 10.414 -3.399 6.098 0.000 -ATOM 15 CA LYS 8 13.547 0.555 3.829 0.000 -ATOM 16 CB LYS 8 15.537 -0.629 4.876 0.000 -ATOM 17 CA ASP 9 11.638 3.688 4.818 0.000 -ATOM 18 CB ASP 9 10.109 3.817 4.067 0.000 -ATOM 19 CA GLY 10 12.782 3.503 8.437 0.000 -ATOM 20 CA GLY 11 16.194 2.018 7.671 0.000 -ATOM 21 CA PRO 12 19.411 3.547 6.346 0.000 -ATOM 22 CB PRO 12 19.738 2.310 5.933 0.000 -ATOM 23 CA SER 13 17.623 5.277 3.473 0.000 -ATOM 24 CB SER 13 16.722 4.722 3.022 0.000 -ATOM 25 CA SER 14 15.691 7.566 5.811 0.000 -ATOM 26 CB SER 14 15.123 7.008 6.641 0.000 -ATOM 27 CA GLY 15 18.784 8.505 7.809 0.000 -ATOM 28 CA ARG 16 20.836 9.467 4.759 0.000 -ATOM 29 CB ARG 16 19.743 8.338 2.180 0.000 -ATOM 30 CA PRO 17 19.772 12.436 2.639 0.000 -ATOM 31 CB PRO 17 21.109 12.494 2.507 0.000 -ATOM 32 CA PRO 18 16.914 11.922 0.188 0.000 -ATOM 33 CB PRO 18 16.446 13.056 0.739 0.000 -ATOM 34 CA PRO 19 17.739 11.835 -3.520 0.000 -ATOM 35 CB PRO 19 17.773 10.521 -3.236 0.000 -ATOM 36 CA SER 20 16.014 14.366 -5.768 0.000 -ATOM 37 CB SER 20 16.715 15.268 -5.902 0.000 +ATOM 2 CB ASN 1 4.260 1.420 0.780 0.000 +ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.069 -4.998 1.115 0.000 +ATOM 5 CA TYR 3 1.449 -4.130 -2.760 0.000 +ATOM 6 CB TYR 3 0.163 -2.651 -4.286 0.000 +ATOM 7 CA ILE 4 2.625 -7.647 -3.589 0.000 +ATOM 8 CB ILE 4 3.792 -8.412 -2.491 0.000 +ATOM 9 CA GLN 5 0.736 -9.155 -0.656 0.000 +ATOM 10 CB GLN 5 0.621 -8.578 1.505 0.000 +ATOM 11 CA TRP 6 -2.318 -7.016 -1.393 0.000 +ATOM 12 CB TRP 6 -3.883 -4.940 -1.241 0.000 +ATOM 13 CA LEU 7 -2.459 -8.126 -5.024 0.000 +ATOM 14 CB LEU 7 -2.062 -6.584 -6.131 0.000 +ATOM 15 CA LYS 8 -2.462 -11.809 -4.088 0.000 +ATOM 16 CB LYS 8 -0.702 -11.650 -2.263 0.000 +ATOM 17 CA ASP 9 -6.054 -12.187 -5.270 0.000 +ATOM 18 CB ASP 9 -6.491 -12.280 -3.620 0.000 +ATOM 19 CA GLY 10 -6.773 -8.541 -4.477 0.000 +ATOM 20 CA GLY 11 -5.952 -9.001 -0.796 0.000 +ATOM 21 CA PRO 12 -4.072 -12.239 -0.145 0.000 +ATOM 22 CB PRO 12 -3.497 -11.439 0.771 0.000 +ATOM 23 CA SER 13 -6.029 -15.491 0.037 0.000 +ATOM 24 CB SER 13 -6.790 -16.319 0.276 0.000 +ATOM 25 CA SER 14 -8.907 -14.256 -2.115 0.000 +ATOM 26 CB SER 14 -9.655 -15.104 -2.326 0.000 +ATOM 27 CA GLY 15 -9.528 -11.151 -0.015 0.000 +ATOM 28 CA ARG 16 -8.018 -12.491 3.204 0.000 +ATOM 29 CB ARG 16 -10.994 -12.511 3.718 0.000 +ATOM 30 CA PRO 17 -4.477 -12.330 4.573 0.000 +ATOM 31 CB PRO 17 -5.174 -11.831 5.609 0.000 +ATOM 32 CA PRO 18 -2.261 -15.409 4.352 0.000 +ATOM 33 CB PRO 18 -1.598 -14.617 3.492 0.000 +ATOM 34 CA PRO 19 -1.418 -17.223 7.583 0.000 +ATOM 35 CB PRO 19 -2.185 -18.170 7.015 0.000 +ATOM 36 CA SER 20 2.224 -17.339 8.660 0.000 +ATOM 37 CB SER 20 2.374 -17.012 9.753 0.000 TER CONECT 1 3 2 CONECT 3 5 4