X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40016.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40016.pdb;h=90cab93936da5d762583f7af455a7eae89ce50e6;hp=d7d958dc2677edec67e7dd49c1bbef05914fa952;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@016.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@016.pdb index d7d958d..90cab93 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@016.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@016.pdb @@ -1,42 +1,45 @@ -REMARK GM 16 e 696264 m 2727 ENERGY -1.65722E+02 -HELIX 1 H1 TYR 3 GLY 10 1 7 +REMARK GM 16 e 858111 m 3343 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 4.248 1.446 0.738 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 4.119 -5.628 0.618 0.000 -ATOM 5 CA TYR 3 1.487 -4.114 -2.797 0.000 -ATOM 6 CB TYR 3 2.981 -2.811 -4.295 0.000 -ATOM 7 CA ILE 4 2.557 -7.672 -3.596 0.000 -ATOM 8 CB ILE 4 4.107 -7.990 -4.401 0.000 -ATOM 9 CA GLN 5 1.112 -8.974 -0.331 0.000 -ATOM 10 CB GLN 5 0.429 -8.464 1.741 0.000 -ATOM 11 CA TRP 6 -1.998 -6.833 -0.768 0.000 -ATOM 12 CB TRP 6 -4.465 -6.625 0.042 0.000 -ATOM 13 CA LEU 7 -2.374 -7.898 -4.396 0.000 -ATOM 14 CB LEU 7 -1.574 -6.316 -5.182 0.000 -ATOM 15 CA LYS 8 -1.754 -11.535 -3.487 0.000 -ATOM 16 CB LYS 8 0.700 -11.818 -4.081 0.000 -ATOM 17 CA ASP 9 -4.420 -11.424 -0.781 0.000 -ATOM 18 CB ASP 9 -3.771 -10.627 0.584 0.000 -ATOM 19 CA GLY 10 -7.259 -11.170 -3.295 0.000 -ATOM 20 CA GLY 11 -5.692 -13.506 -5.851 0.000 -ATOM 21 CA PRO 12 -5.460 -17.292 -6.077 0.000 -ATOM 22 CB PRO 12 -4.470 -17.135 -6.973 0.000 -ATOM 23 CA SER 13 -3.846 -17.585 -2.649 0.000 -ATOM 24 CB SER 13 -2.777 -17.213 -2.848 0.000 -ATOM 25 CA SER 14 -6.969 -16.359 -0.864 0.000 -ATOM 26 CB SER 14 -7.362 -15.353 -1.261 0.000 -ATOM 27 CA GLY 15 -9.271 -18.643 -2.845 0.000 -ATOM 28 CA ARG 16 -7.286 -21.798 -2.110 0.000 -ATOM 29 CB ARG 16 -5.012 -20.837 -3.849 0.000 -ATOM 30 CA PRO 17 -7.034 -23.090 1.455 0.000 -ATOM 31 CB PRO 17 -6.996 -24.230 0.743 0.000 -ATOM 32 CA PRO 18 -4.693 -21.318 3.867 0.000 -ATOM 33 CB PRO 18 -5.709 -20.566 4.328 0.000 -ATOM 34 CA PRO 19 -4.271 -24.397 6.054 0.000 -ATOM 35 CB PRO 19 -4.960 -25.065 5.113 0.000 -ATOM 36 CA SER 20 -0.616 -24.828 5.105 0.000 -ATOM 37 CB SER 20 -0.424 -25.188 4.030 0.000 +ATOM 4 CB LEU 2 5.058 -4.993 1.131 0.000 +ATOM 5 CA TYR 3 1.508 -4.130 -2.814 0.000 +ATOM 6 CB TYR 3 -0.043 -2.510 -3.882 0.000 +ATOM 7 CA ILE 4 2.510 -7.732 -3.494 0.000 +ATOM 8 CB ILE 4 3.786 -8.573 -2.590 0.000 +ATOM 9 CA GLN 5 0.568 -9.027 -0.496 0.000 +ATOM 10 CB GLN 5 0.697 -8.422 1.657 0.000 +ATOM 11 CA TRP 6 -2.308 -6.643 -1.192 0.000 +ATOM 12 CB TRP 6 -3.747 -4.482 -0.977 0.000 +ATOM 13 CA LEU 7 -2.688 -7.829 -4.782 0.000 +ATOM 14 CB LEU 7 -2.261 -6.301 -5.896 0.000 +ATOM 15 CA LYS 8 -2.887 -11.480 -3.749 0.000 +ATOM 16 CB LYS 8 -0.889 -11.356 -2.183 0.000 +ATOM 17 CA ASP 9 -6.507 -11.668 -4.890 0.000 +ATOM 18 CB ASP 9 -7.805 -11.774 -3.783 0.000 +ATOM 19 CA GLY 10 -7.005 -7.985 -4.097 0.000 +ATOM 20 CA GLY 11 -5.915 -8.351 -0.475 0.000 +ATOM 21 CA PRO 12 -4.409 -11.786 0.138 0.000 +ATOM 22 CB PRO 12 -3.526 -11.187 0.956 0.000 +ATOM 23 CA SER 13 -7.761 -13.314 -0.794 0.000 +ATOM 24 CB SER 13 -8.189 -14.055 -0.025 0.000 +ATOM 25 CA SER 14 -9.697 -10.277 0.417 0.000 +ATOM 26 CB SER 14 -8.910 -10.213 1.253 0.000 +ATOM 27 CA GLY 15 -11.105 -9.332 -2.983 0.000 +ATOM 28 CA ARG 16 -11.851 -12.891 -4.086 0.000 +ATOM 29 CB ARG 16 -10.587 -11.561 -6.484 0.000 +ATOM 30 CA PRO 17 -14.802 -14.782 -2.616 0.000 +ATOM 31 CB PRO 17 -14.737 -15.310 -3.851 0.000 +ATOM 32 CA PRO 18 -14.397 -16.288 0.849 0.000 +ATOM 33 CB PRO 18 -15.496 -15.549 1.084 0.000 +ATOM 34 CA PRO 19 -14.080 -20.065 1.126 0.000 +ATOM 35 CB PRO 19 -12.816 -19.884 1.548 0.000 +ATOM 36 CA SER 20 -16.374 -20.244 4.150 0.000 +ATOM 37 CB SER 20 -16.217 -19.451 4.967 0.000 TER CONECT 1 3 2 CONECT 3 5 4