X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40018.pdb;h=d746144ba530b4e5dc9d3e24a48735197e508ba2;hb=46f3f544d5a60812e2e11e03b619903f2ed052eb;hp=cf750397e1026dd29c122b66f677b55bd6929862;hpb=973e30c3fc3444f4e49450c68a510ce149896509;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@018.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@018.pdb index cf75039..d746144 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@018.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@018.pdb @@ -1,43 +1,42 @@ -REMARK GM 18 e 567279 m 2114 ENERGY -1.73130E+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 18 e 949428 m 3709 ENERGY -2.06047E+02 +HELIX 1 H1 TYR 3 ASP 9 1 6 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.243 1.461 0.712 0.000 -ATOM 3 CA LEU 2 4.040 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.516 -5.515 0.720 0.000 -ATOM 5 CA TYR 3 5.108 -5.321 -3.311 0.000 -ATOM 6 CB TYR 3 7.521 -5.168 -3.882 0.000 -ATOM 7 CA ILE 4 5.854 -8.685 -1.708 0.000 -ATOM 8 CB ILE 4 7.506 -9.116 -1.219 0.000 -ATOM 9 CA GLN 5 2.209 -9.760 -1.718 0.000 -ATOM 10 CB GLN 5 0.247 -8.856 -1.129 0.000 -ATOM 11 CA TRP 6 1.331 -7.230 -4.414 0.000 -ATOM 12 CB TRP 6 3.595 -7.610 -5.646 0.000 -ATOM 13 CA LEU 7 -0.165 -4.748 -1.957 0.000 -ATOM 14 CB LEU 7 -0.843 -4.016 -0.294 0.000 -ATOM 15 CA LYS 8 1.007 -1.791 -4.037 0.000 -ATOM 16 CB LYS 8 3.488 -1.616 -3.518 0.000 -ATOM 17 CA ASP 9 -1.157 -2.757 -7.007 0.000 -ATOM 18 CB ASP 9 -1.571 -4.320 -6.452 0.000 -ATOM 19 CA GLY 10 -4.153 -0.838 -5.671 0.000 -ATOM 20 CA GLY 11 -5.586 -3.801 -3.773 0.000 -ATOM 21 CA PRO 12 -3.822 -6.848 -2.342 0.000 -ATOM 22 CB PRO 12 -4.937 -6.849 -1.590 0.000 -ATOM 23 CA SER 13 -2.069 -9.104 -4.847 0.000 -ATOM 24 CB SER 13 -1.508 -8.841 -5.816 0.000 -ATOM 25 CA SER 14 -0.242 -12.369 -4.183 0.000 -ATOM 26 CB SER 14 -0.949 -13.275 -4.143 0.000 -ATOM 27 CA GLY 15 2.192 -13.845 -6.701 0.000 -ATOM 28 CA ARG 16 1.147 -15.374 -10.019 0.000 -ATOM 29 CB ARG 16 1.315 -18.356 -10.464 0.000 -ATOM 30 CA PRO 17 -2.251 -16.868 -10.835 0.000 -ATOM 31 CB PRO 17 -1.961 -16.258 -11.999 0.000 -ATOM 32 CA PRO 18 -2.890 -20.463 -9.785 0.000 -ATOM 33 CB PRO 18 -3.990 -19.920 -9.234 0.000 -ATOM 34 CA PRO 19 -2.997 -23.112 -12.508 0.000 -ATOM 35 CB PRO 19 -1.842 -23.557 -11.981 0.000 -ATOM 36 CA SER 20 -6.104 -24.755 -11.064 0.000 -ATOM 37 CB SER 20 -6.134 -24.831 -9.917 0.000 +ATOM 2 CB ASN 1 4.287 1.404 0.792 0.000 +ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.361 -4.620 1.152 0.000 +ATOM 5 CA TYR 3 1.504 -4.119 -2.812 0.000 +ATOM 6 CB TYR 3 -0.463 -3.137 -3.967 0.000 +ATOM 7 CA ILE 4 2.637 -7.649 -3.647 0.000 +ATOM 8 CB ILE 4 4.156 -7.848 -2.750 0.000 +ATOM 9 CA GLN 5 0.631 -9.135 -0.782 0.000 +ATOM 10 CB GLN 5 1.007 -8.705 1.384 0.000 +ATOM 11 CA TRP 6 -2.348 -6.924 -1.603 0.000 +ATOM 12 CB TRP 6 -3.884 -4.829 -1.407 0.000 +ATOM 13 CA LEU 7 -2.307 -7.960 -5.259 0.000 +ATOM 14 CB LEU 7 -2.407 -6.513 -6.545 0.000 +ATOM 15 CA LYS 8 -2.103 -11.638 -4.325 0.000 +ATOM 16 CB LYS 8 -0.042 -11.287 -2.880 0.000 +ATOM 17 CA ASP 9 -5.425 -11.507 -2.484 0.000 +ATOM 18 CB ASP 9 -6.817 -11.354 -1.505 0.000 +ATOM 19 CA GLY 10 -7.428 -11.058 -5.682 0.000 +ATOM 20 CA GLY 11 -10.792 -12.506 -6.696 0.000 +ATOM 21 CA PRO 12 -11.506 -16.233 -6.905 0.000 +ATOM 22 CB PRO 12 -12.696 -15.987 -6.329 0.000 +ATOM 23 CA SER 13 -8.707 -16.768 -9.418 0.000 +ATOM 24 CB SER 13 -8.632 -15.949 -10.223 0.000 +ATOM 25 CA SER 14 -6.097 -15.162 -7.172 0.000 +ATOM 26 CB SER 14 -6.042 -14.181 -7.770 0.000 +ATOM 27 CA GLY 15 -7.869 -15.911 -3.895 0.000 +ATOM 28 CA ARG 16 -10.163 -13.445 -2.135 0.000 +ATOM 29 CB ARG 16 -13.141 -13.854 -2.420 0.000 +ATOM 30 CA PRO 17 -11.943 -13.602 1.218 0.000 +ATOM 31 CB PRO 17 -11.206 -12.486 1.360 0.000 +ATOM 32 CA PRO 18 -15.421 -15.133 1.243 0.000 +ATOM 33 CB PRO 18 -14.995 -15.764 2.352 0.000 +ATOM 34 CA PRO 19 -18.399 -12.815 1.685 0.000 +ATOM 35 CB PRO 19 -18.580 -13.061 0.375 0.000 +ATOM 36 CA SER 20 -20.157 -15.190 4.075 0.000 +ATOM 37 CB SER 20 -20.169 -16.307 3.802 0.000 TER CONECT 1 3 2 CONECT 3 5 4