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=c0bd04a47923d781b9a37f1335968b4eebdb996b;hp=194750eb912c35b0f91f130ba7094f130eb15291;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@014.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@014.pdb index 194750e..c0bd04a 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@014.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@014.pdb @@ -1,43 +1,42 @@ -REMARK GM 14 e 260529 m 939 ENERGY -1.66896E+02 -SHEET 1 B1 2 ASN 1 TYR 3 0 -SHEET 2 B1 2 TRP 6 LYS 8 -1 N LYS 8 O ASN 1 +REMARK GM 14 e 490117 m 1889 ENERGY -1.64258E+02 +HELIX 1 H1 TYR 3 GLY 10 1 7 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.242 1.460 0.713 0.000 -ATOM 3 CA LEU 2 4.040 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.528 -5.498 0.766 0.000 -ATOM 5 CA TYR 3 5.109 -5.331 -3.306 0.000 -ATOM 6 CB TYR 3 7.547 -4.894 -3.492 0.000 -ATOM 7 CA ILE 4 5.846 -8.694 -1.696 0.000 -ATOM 8 CB ILE 4 7.511 -9.237 -1.400 0.000 -ATOM 9 CA GLN 5 2.197 -9.755 -1.712 0.000 -ATOM 10 CB GLN 5 0.284 -8.847 -0.981 0.000 -ATOM 11 CA TRP 6 1.322 -7.219 -4.403 0.000 -ATOM 12 CB TRP 6 3.000 -9.136 -4.945 0.000 -ATOM 13 CA LEU 7 -0.148 -4.743 -1.923 0.000 -ATOM 14 CB LEU 7 -0.824 -3.975 -0.276 0.000 -ATOM 15 CA LYS 8 1.005 -1.781 -4.005 0.000 -ATOM 16 CB LYS 8 3.493 -1.582 -3.533 0.000 -ATOM 17 CA ASP 9 -1.225 -2.716 -6.937 0.000 -ATOM 18 CB ASP 9 -1.662 -4.248 -6.318 0.000 -ATOM 19 CA GLY 10 -4.199 -0.831 -5.506 0.000 -ATOM 20 CA GLY 11 -5.598 -3.837 -3.650 0.000 -ATOM 21 CA PRO 12 -3.816 -6.898 -2.272 0.000 -ATOM 22 CB PRO 12 -4.916 -6.902 -1.498 0.000 -ATOM 23 CA SER 13 -2.066 -9.099 -4.828 0.000 -ATOM 24 CB SER 13 -1.591 -8.683 -5.789 0.000 -ATOM 25 CA SER 14 -0.168 -12.341 -4.261 0.000 -ATOM 26 CB SER 14 -0.850 -13.267 -4.291 0.000 -ATOM 27 CA GLY 15 2.401 -13.622 -6.751 0.000 -ATOM 28 CA ARG 16 1.533 -15.054 -10.162 0.000 -ATOM 29 CB ARG 16 2.054 -17.929 -10.924 0.000 -ATOM 30 CA PRO 17 -1.760 -16.670 -11.154 0.000 -ATOM 31 CB PRO 17 -1.447 -16.018 -12.288 0.000 -ATOM 32 CA PRO 18 -2.277 -20.323 -10.245 0.000 -ATOM 33 CB PRO 18 -3.438 -19.868 -9.741 0.000 -ATOM 34 CA PRO 19 -2.280 -22.871 -13.063 0.000 -ATOM 35 CB PRO 19 -1.012 -22.999 -12.631 0.000 -ATOM 36 CA SER 20 -5.511 -24.763 -13.713 0.000 -ATOM 37 CB SER 20 -5.729 -25.049 -14.805 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 TER CONECT 1 3 2 CONECT 3 5 4