X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40017.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40017.pdb;h=c19dd1421194385f3e6adcd7c3b5a65175e17b2b;hp=143bfdf4e431617649712dc663bdbee5c637ac39;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@017.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@017.pdb index 143bfdf..c19dd14 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@017.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@017.pdb @@ -1,42 +1,45 @@ -REMARK GM 17 e 696870 m 2732 ENERGY -1.70694E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 17 e 882590 m 3437 ENERGY -2.04363E+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 4.226 1.473 0.696 0.000 -ATOM 3 CA LEU 2 4.040 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.997 -5.731 -0.011 0.000 -ATOM 5 CA TYR 3 1.417 -4.085 -2.734 0.000 -ATOM 6 CB TYR 3 0.528 -1.775 -2.524 0.000 -ATOM 7 CA ILE 4 3.913 -3.168 -5.450 0.000 -ATOM 8 CB ILE 4 4.131 -1.513 -6.058 0.000 -ATOM 9 CA GLN 5 6.457 -5.653 -4.113 0.000 -ATOM 10 CB GLN 5 7.358 -4.234 -2.632 0.000 -ATOM 11 CA TRP 6 3.742 -8.263 -3.606 0.000 -ATOM 12 CB TRP 6 3.052 -10.723 -3.098 0.000 -ATOM 13 CA LEU 7 2.213 -7.500 -7.000 0.000 -ATOM 14 CB LEU 7 0.732 -6.427 -6.356 0.000 -ATOM 15 CA LYS 8 5.638 -7.550 -8.646 0.000 -ATOM 16 CB LYS 8 6.200 -5.085 -8.897 0.000 -ATOM 17 CA ASP 9 6.484 -10.878 -7.019 0.000 -ATOM 18 CB ASP 9 6.763 -10.547 -5.366 0.000 -ATOM 19 CA GLY 10 3.988 -12.791 -9.152 0.000 -ATOM 20 CA GLY 11 4.563 -10.748 -12.305 0.000 -ATOM 21 CA PRO 12 7.291 -10.818 -14.948 0.000 -ATOM 22 CB PRO 12 6.902 -9.586 -15.322 0.000 -ATOM 23 CA SER 13 10.055 -10.396 -12.375 0.000 -ATOM 24 CB SER 13 9.956 -9.291 -12.071 0.000 -ATOM 25 CA SER 14 9.372 -13.788 -10.805 0.000 -ATOM 26 CB SER 14 8.275 -13.939 -10.492 0.000 -ATOM 27 CA GLY 15 9.206 -15.559 -14.162 0.000 -ATOM 28 CA ARG 16 12.545 -14.219 -15.385 0.000 -ATOM 29 CB ARG 16 11.404 -11.431 -15.603 0.000 -ATOM 30 CA PRO 17 15.753 -15.226 -13.615 0.000 -ATOM 31 CB PRO 17 16.171 -15.075 -14.884 0.000 -ATOM 32 CA PRO 18 16.572 -13.605 -10.277 0.000 -ATOM 33 CB PRO 18 16.014 -14.637 -9.620 0.000 -ATOM 34 CA PRO 19 20.307 -14.190 -10.668 0.000 -ATOM 35 CB PRO 19 20.032 -14.609 -11.916 0.000 -ATOM 36 CA SER 20 21.064 -10.482 -11.007 0.000 -ATOM 37 CB SER 20 20.726 -9.996 -11.993 0.000 +ATOM 2 CB ASN 1 4.262 1.425 0.770 0.000 +ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.064 -4.993 1.126 0.000 +ATOM 5 CA TYR 3 1.492 -4.131 -2.799 0.000 +ATOM 6 CB TYR 3 -0.065 -2.512 -3.860 0.000 +ATOM 7 CA ILE 4 2.487 -7.734 -3.482 0.000 +ATOM 8 CB ILE 4 3.768 -8.575 -2.583 0.000 +ATOM 9 CA GLN 5 0.561 -9.025 -0.471 0.000 +ATOM 10 CB GLN 5 0.709 -8.418 1.680 0.000 +ATOM 11 CA TRP 6 -2.317 -6.639 -1.153 0.000 +ATOM 12 CB TRP 6 -3.752 -4.477 -0.932 0.000 +ATOM 13 CA LEU 7 -2.719 -7.829 -4.740 0.000 +ATOM 14 CB LEU 7 -2.297 -6.302 -5.858 0.000 +ATOM 15 CA LYS 8 -2.916 -11.479 -3.701 0.000 +ATOM 16 CB LYS 8 -0.908 -11.355 -2.148 0.000 +ATOM 17 CA ASP 9 -6.542 -11.664 -4.820 0.000 +ATOM 18 CB ASP 9 -7.830 -11.765 -3.701 0.000 +ATOM 19 CA GLY 10 -7.032 -7.979 -4.028 0.000 +ATOM 20 CA GLY 11 -5.920 -8.343 -0.412 0.000 +ATOM 21 CA PRO 12 -4.414 -11.778 0.196 0.000 +ATOM 22 CB PRO 12 -3.525 -11.179 1.008 0.000 +ATOM 23 CA SER 13 -7.773 -13.306 -0.710 0.000 +ATOM 24 CB SER 13 -8.197 -14.046 0.062 0.000 +ATOM 25 CA SER 14 -9.700 -10.265 0.508 0.000 +ATOM 26 CB SER 14 -8.906 -10.199 1.338 0.000 +ATOM 27 CA GLY 15 -11.127 -9.324 -2.886 0.000 +ATOM 28 CA ARG 16 -11.881 -12.884 -3.979 0.000 +ATOM 29 CB ARG 16 -10.625 -11.560 -6.385 0.000 +ATOM 30 CA PRO 17 -14.823 -14.770 -2.486 0.000 +ATOM 31 CB PRO 17 -14.765 -15.303 -3.719 0.000 +ATOM 32 CA PRO 18 -14.399 -16.262 0.983 0.000 +ATOM 33 CB PRO 18 -15.498 -15.523 1.221 0.000 +ATOM 34 CA PRO 19 -14.079 -20.037 1.274 0.000 +ATOM 35 CB PRO 19 -12.813 -19.853 1.687 0.000 +ATOM 36 CA SER 20 -16.357 -20.205 4.311 0.000 +ATOM 37 CB SER 20 -16.195 -19.408 5.124 0.000 TER CONECT 1 3 2 CONECT 3 5 4