X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40036.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40036.pdb;h=58232e7f4c181795d711e6c503f0150ae6405609;hp=de8af84b3ce6e42185cac947ceb343f1b93efd46;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@036.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@036.pdb index de8af84..58232e7 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@036.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@036.pdb @@ -1,42 +1,44 @@ -REMARK GM 36 e 7799718 m 31395 ENERGY -1.86521E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 36 e 3024445 m 12464 ENERGY -1.84227E+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 4.368 0.267 1.563 0.000 -ATOM 3 CA LEU 2 4.040 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.808 -5.681 0.371 0.000 -ATOM 5 CA TYR 3 1.477 -4.088 -2.790 0.000 -ATOM 6 CB TYR 3 0.568 -1.776 -2.820 0.000 -ATOM 7 CA ILE 4 4.027 -3.182 -5.458 0.000 -ATOM 8 CB ILE 4 4.200 -1.532 -6.090 0.000 -ATOM 9 CA GLN 5 6.600 -5.577 -4.014 0.000 -ATOM 10 CB GLN 5 7.345 -6.464 -2.097 0.000 -ATOM 11 CA TRP 6 3.930 -8.221 -3.448 0.000 -ATOM 12 CB TRP 6 3.196 -10.410 -2.243 0.000 -ATOM 13 CA LEU 7 2.404 -7.598 -6.872 0.000 -ATOM 14 CB LEU 7 0.881 -6.542 -6.302 0.000 -ATOM 15 CA LYS 8 5.835 -7.562 -8.506 0.000 -ATOM 16 CB LYS 8 6.643 -5.154 -8.476 0.000 -ATOM 17 CA ASP 9 6.756 -10.935 -7.016 0.000 -ATOM 18 CB ASP 9 6.935 -10.498 -5.373 0.000 -ATOM 19 CA GLY 10 4.633 -12.875 -9.500 0.000 -ATOM 20 CA GLY 11 1.233 -14.567 -9.377 0.000 -ATOM 21 CA PRO 12 2.262 -17.000 -6.646 0.000 -ATOM 22 CB PRO 12 3.355 -17.282 -7.378 0.000 -ATOM 23 CA SER 13 3.400 -14.138 -4.421 0.000 -ATOM 24 CB SER 13 3.904 -13.293 -5.017 0.000 -ATOM 25 CA SER 14 -0.042 -12.537 -4.582 0.000 -ATOM 26 CB SER 14 0.422 -11.597 -5.054 0.000 -ATOM 27 CA GLY 15 -1.809 -15.766 -3.634 0.000 -ATOM 28 CA ARG 16 0.520 -16.587 -0.746 0.000 -ATOM 29 CB ARG 16 2.937 -16.885 -2.531 0.000 -ATOM 30 CA PRO 17 0.794 -14.541 2.444 0.000 -ATOM 31 CB PRO 17 1.194 -15.754 2.866 0.000 -ATOM 32 CA PRO 18 2.405 -11.107 2.210 0.000 -ATOM 33 CB PRO 18 1.316 -10.739 2.908 0.000 -ATOM 34 CA PRO 19 5.922 -10.695 3.590 0.000 -ATOM 35 CB PRO 19 6.210 -10.302 2.337 0.000 -ATOM 36 CA SER 20 5.001 -7.568 5.542 0.000 -ATOM 37 CB SER 20 4.342 -6.816 4.974 0.000 +ATOM 2 CB ASN 1 4.372 0.276 1.560 0.000 +ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 3.971 -5.718 0.214 0.000 +ATOM 5 CA TYR 3 1.537 -4.083 -2.843 0.000 +ATOM 6 CB TYR 3 0.568 -1.796 -2.794 0.000 +ATOM 7 CA ILE 4 4.178 -3.311 -5.464 0.000 +ATOM 8 CB ILE 4 4.430 -1.699 -6.167 0.000 +ATOM 9 CA GLN 5 6.600 -5.800 -3.922 0.000 +ATOM 10 CB GLN 5 7.469 -4.423 -2.384 0.000 +ATOM 11 CA TRP 6 3.798 -8.319 -3.433 0.000 +ATOM 12 CB TRP 6 3.710 -10.876 -3.926 0.000 +ATOM 13 CA LEU 7 2.480 -7.713 -6.946 0.000 +ATOM 14 CB LEU 7 1.051 -6.485 -6.490 0.000 +ATOM 15 CA LYS 8 5.997 -7.847 -8.379 0.000 +ATOM 16 CB LYS 8 6.808 -5.441 -8.485 0.000 +ATOM 17 CA ASP 9 6.682 -11.212 -6.752 0.000 +ATOM 18 CB ASP 9 7.456 -11.084 -5.233 0.000 +ATOM 19 CA GLY 10 3.492 -12.777 -8.099 0.000 +ATOM 20 CA GLY 11 2.924 -15.111 -11.043 0.000 +ATOM 21 CA PRO 12 5.343 -15.699 -13.914 0.000 +ATOM 22 CB PRO 12 4.460 -16.215 -14.787 0.000 +ATOM 23 CA SER 13 5.626 -12.598 -16.092 0.000 +ATOM 24 CB SER 13 5.856 -12.767 -17.206 0.000 +ATOM 25 CA SER 14 1.839 -12.454 -16.366 0.000 +ATOM 26 CB SER 14 1.291 -13.443 -16.156 0.000 +ATOM 27 CA GLY 15 1.589 -10.973 -12.876 0.000 +ATOM 28 CA ARG 16 5.241 -10.721 -11.856 0.000 +ATOM 29 CB ARG 16 3.645 -8.290 -11.043 0.000 +ATOM 30 CA PRO 17 7.708 -13.471 -10.965 0.000 +ATOM 31 CB PRO 17 8.409 -12.430 -10.482 0.000 +ATOM 32 CA PRO 18 6.669 -16.250 -8.590 0.000 +ATOM 33 CB PRO 18 6.552 -16.892 -9.766 0.000 +ATOM 34 CA PRO 19 8.612 -16.679 -5.353 0.000 +ATOM 35 CB PRO 19 7.643 -15.950 -4.772 0.000 +ATOM 36 CA SER 20 8.578 -20.470 -5.608 0.000 +ATOM 37 CB SER 20 7.587 -20.932 -5.963 0.000 TER CONECT 1 3 2 CONECT 3 5 4