X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40032.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40032.pdb;h=ccf03786a2d5bda008105e98d3466dcbfc75b48b;hp=96e7a5b130f78c1944eb28bc26b12eef6ea2e745;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@032.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@032.pdb index 96e7a5b..ccf0378 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@032.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@032.pdb @@ -1,44 +1,44 @@ -REMARK GM 32 e 2220312 m 9038 ENERGY -1.83751E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 32 e 2850748 m 11974 ENERGY -2.12859E+02 +HELIX 1 H1 TYR 3 GLY 10 1 7 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 4.371 0.284 1.559 0.000 +ATOM 2 CB ASN 1 4.378 0.213 1.567 0.000 ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.986 -5.730 0.045 0.000 -ATOM 5 CA TYR 3 1.509 -4.081 -2.819 0.000 -ATOM 6 CB TYR 3 0.568 -1.789 -2.641 0.000 -ATOM 7 CA ILE 4 4.105 -3.218 -5.456 0.000 -ATOM 8 CB ILE 4 4.346 -1.585 -6.110 0.000 -ATOM 9 CA GLN 5 6.558 -5.743 -4.024 0.000 -ATOM 10 CB GLN 5 7.471 -4.377 -2.501 0.000 -ATOM 11 CA TRP 6 3.775 -8.297 -3.605 0.000 -ATOM 12 CB TRP 6 3.906 -10.839 -4.157 0.000 -ATOM 13 CA LEU 7 2.439 -7.585 -7.091 0.000 -ATOM 14 CB LEU 7 0.996 -6.426 -6.515 0.000 -ATOM 15 CA LYS 8 5.948 -7.688 -8.546 0.000 -ATOM 16 CB LYS 8 6.543 -5.228 -8.776 0.000 -ATOM 17 CA ASP 9 6.660 -11.064 -6.953 0.000 -ATOM 18 CB ASP 9 7.638 -10.608 -5.628 0.000 -ATOM 19 CA GLY 10 3.492 -12.637 -8.343 0.000 -ATOM 20 CA GLY 11 2.942 -14.868 -11.370 0.000 -ATOM 21 CA PRO 12 5.425 -15.428 -14.191 0.000 -ATOM 22 CB PRO 12 4.685 -16.541 -14.338 0.000 -ATOM 23 CA SER 13 5.959 -12.294 -16.272 0.000 -ATOM 24 CB SER 13 6.253 -12.443 -17.374 0.000 -ATOM 25 CA SER 14 2.199 -11.986 -16.725 0.000 -ATOM 26 CB SER 14 1.620 -12.967 -16.568 0.000 -ATOM 27 CA GLY 15 1.826 -10.671 -13.179 0.000 -ATOM 28 CA ARG 16 5.445 -10.563 -12.029 0.000 -ATOM 29 CB ARG 16 7.483 -9.970 -14.177 0.000 -ATOM 30 CA PRO 17 7.772 -13.411 -11.071 0.000 -ATOM 31 CB PRO 17 8.492 -12.390 -10.572 0.000 -ATOM 32 CA PRO 18 6.532 -16.202 -8.811 0.000 -ATOM 33 CB PRO 18 6.641 -16.893 -9.960 0.000 -ATOM 34 CA PRO 19 8.235 -16.732 -5.456 0.000 -ATOM 35 CB PRO 19 7.764 -15.525 -5.092 0.000 -ATOM 36 CA SER 20 8.468 -20.494 -5.938 0.000 -ATOM 37 CB SER 20 7.555 -20.988 -6.432 0.000 +ATOM 4 CB LEU 2 5.296 -4.664 1.194 0.000 +ATOM 5 CA TYR 3 1.586 -4.115 -2.882 0.000 +ATOM 6 CB TYR 3 -0.310 -3.081 -4.110 0.000 +ATOM 7 CA ILE 4 2.715 -7.660 -3.653 0.000 +ATOM 8 CB ILE 4 4.183 -7.927 -2.689 0.000 +ATOM 9 CA GLN 5 0.690 -9.090 -0.773 0.000 +ATOM 10 CB GLN 5 2.106 -9.564 0.897 0.000 +ATOM 11 CA TRP 6 -2.272 -6.873 -1.642 0.000 +ATOM 12 CB TRP 6 -3.391 -4.525 -1.775 0.000 +ATOM 13 CA LEU 7 -2.126 -7.878 -5.304 0.000 +ATOM 14 CB LEU 7 -2.345 -6.454 -6.601 0.000 +ATOM 15 CA LYS 8 -1.505 -11.513 -4.387 0.000 +ATOM 16 CB LYS 8 -1.108 -11.722 -1.886 0.000 +ATOM 17 CA ASP 9 -4.726 -11.686 -2.378 0.000 +ATOM 18 CB ASP 9 -6.139 -11.736 -1.418 0.000 +ATOM 19 CA GLY 10 -6.922 -11.647 -5.479 0.000 +ATOM 20 CA GLY 11 -8.724 -14.541 -7.158 0.000 +ATOM 21 CA PRO 12 -7.932 -18.226 -6.675 0.000 +ATOM 22 CB PRO 12 -9.095 -18.374 -7.335 0.000 +ATOM 23 CA SER 13 -4.575 -19.229 -8.145 0.000 +ATOM 24 CB SER 13 -4.487 -20.306 -8.536 0.000 +ATOM 25 CA SER 14 -5.621 -17.730 -11.476 0.000 +ATOM 26 CB SER 14 -6.759 -17.629 -11.600 0.000 +ATOM 27 CA GLY 15 -5.106 -14.219 -10.118 0.000 +ATOM 28 CA ARG 16 -3.786 -14.862 -6.613 0.000 +ATOM 29 CB ARG 16 -1.065 -15.576 -5.515 0.000 +ATOM 30 CA PRO 17 -5.588 -16.173 -3.535 0.000 +ATOM 31 CB PRO 17 -4.563 -15.575 -2.900 0.000 +ATOM 32 CA PRO 18 -8.985 -14.784 -2.549 0.000 +ATOM 33 CB PRO 18 -9.469 -15.878 -3.163 0.000 +ATOM 34 CA PRO 19 -9.830 -14.437 1.140 0.000 +ATOM 35 CB PRO 19 -10.241 -13.207 0.783 0.000 +ATOM 36 CA SER 20 -12.520 -17.116 0.984 0.000 +ATOM 37 CB SER 20 -13.170 -17.131 0.035 0.000 TER CONECT 1 3 2 CONECT 3 5 4