X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40034.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40034.pdb;h=ef804dada5efddcb6994d9b5f4dd4e04fa5bb40a;hp=919bb280fc7eae393baff50915a0faba0e9665a2;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@034.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@034.pdb index 919bb28..ef804da 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@034.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@034.pdb @@ -1,43 +1,44 @@ -REMARK GM 34 e 5800855 m 23285 ENERGY -1.86488E+02 +REMARK GM 34 e 2623744 m 10743 ENERGY -1.84168E+02 HELIX 1 H1 LEU 2 GLY 10 1 8 -HELIX 2 H2 GLY 11 PRO 17 1 6 +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 0.265 1.562 0.000 -ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.825 -5.685 0.361 0.000 -ATOM 5 CA TYR 3 1.499 -4.087 -2.809 0.000 -ATOM 6 CB TYR 3 0.611 -1.767 -2.855 0.000 -ATOM 7 CA ILE 4 4.068 -3.183 -5.458 0.000 -ATOM 8 CB ILE 4 4.239 -1.530 -6.085 0.000 -ATOM 9 CA GLN 5 6.640 -5.552 -3.970 0.000 -ATOM 10 CB GLN 5 7.404 -4.246 -2.319 0.000 -ATOM 11 CA TRP 6 3.981 -8.213 -3.428 0.000 -ATOM 12 CB TRP 6 3.103 -10.370 -2.262 0.000 -ATOM 13 CA LEU 7 2.500 -7.613 -6.876 0.000 -ATOM 14 CB LEU 7 0.962 -6.571 -6.324 0.000 -ATOM 15 CA LYS 8 5.954 -7.573 -8.461 0.000 -ATOM 16 CB LYS 8 6.765 -5.166 -8.392 0.000 -ATOM 17 CA ASP 9 6.877 -10.920 -6.915 0.000 -ATOM 18 CB ASP 9 6.998 -10.434 -5.281 0.000 -ATOM 19 CA GLY 10 4.870 -12.910 -9.454 0.000 -ATOM 20 CA GLY 11 1.481 -14.630 -9.461 0.000 -ATOM 21 CA PRO 12 2.407 -17.022 -6.657 0.000 -ATOM 22 CB PRO 12 3.534 -17.303 -7.335 0.000 -ATOM 23 CA SER 13 3.418 -14.124 -4.417 0.000 -ATOM 24 CB SER 13 3.963 -13.285 -4.985 0.000 -ATOM 25 CA SER 14 -0.007 -12.524 -4.807 0.000 -ATOM 26 CB SER 14 0.505 -11.598 -5.256 0.000 -ATOM 27 CA GLY 15 -1.833 -15.742 -3.939 0.000 -ATOM 28 CA ARG 16 0.276 -16.509 -0.873 0.000 -ATOM 29 CB ARG 16 2.789 -16.845 -2.514 0.000 -ATOM 30 CA PRO 17 0.308 -14.406 2.292 0.000 -ATOM 31 CB PRO 17 0.609 -15.626 2.773 0.000 -ATOM 32 CA PRO 18 2.065 -11.039 2.163 0.000 -ATOM 33 CB PRO 18 0.929 -10.613 2.742 0.000 -ATOM 34 CA PRO 19 5.429 -10.728 3.903 0.000 -ATOM 35 CB PRO 19 5.865 -10.451 2.661 0.000 -ATOM 36 CA SER 20 4.445 -7.503 5.655 0.000 -ATOM 37 CB SER 20 3.879 -6.744 5.002 0.000 +ATOM 2 CB ASN 1 5.440 0.354 -0.148 0.000 +ATOM 3 CA LEU 2 4.044 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 4.173 -5.722 -0.142 0.000 +ATOM 5 CA TYR 3 3.941 -3.917 -3.797 0.000 +ATOM 6 CB TYR 3 2.865 -1.700 -4.106 0.000 +ATOM 7 CA ILE 4 7.504 -2.627 -4.080 0.000 +ATOM 8 CB ILE 4 7.885 -0.899 -4.234 0.000 +ATOM 9 CA GLN 5 8.744 -5.203 -1.577 0.000 +ATOM 10 CB GLN 5 8.305 -3.913 0.201 0.000 +ATOM 11 CA TRP 6 6.606 -7.893 -3.198 0.000 +ATOM 12 CB TRP 6 7.147 -10.370 -3.796 0.000 +ATOM 13 CA LEU 7 7.716 -6.845 -6.678 0.000 +ATOM 14 CB LEU 7 6.136 -5.817 -7.133 0.000 +ATOM 15 CA LYS 8 11.335 -6.613 -5.545 0.000 +ATOM 16 CB LYS 8 11.687 -4.163 -4.968 0.000 +ATOM 17 CA ASP 9 11.255 -10.126 -4.099 0.000 +ATOM 18 CB ASP 9 10.881 -10.147 -2.431 0.000 +ATOM 19 CA GLY 10 9.842 -11.656 -7.277 0.000 +ATOM 20 CA GLY 11 11.540 -13.608 -10.060 0.000 +ATOM 21 CA PRO 12 15.275 -13.699 -10.753 0.000 +ATOM 22 CB PRO 12 15.210 -14.139 -12.022 0.000 +ATOM 23 CA SER 13 16.490 -10.330 -12.023 0.000 +ATOM 24 CB SER 13 17.388 -10.343 -12.741 0.000 +ATOM 25 CA SER 14 13.739 -10.335 -14.645 0.000 +ATOM 26 CB SER 14 13.306 -11.368 -14.903 0.000 +ATOM 27 CA GLY 15 11.171 -9.337 -12.028 0.000 +ATOM 28 CA ARG 16 13.300 -9.042 -8.894 0.000 +ATOM 29 CB ARG 16 11.241 -6.845 -9.118 0.000 +ATOM 30 CA PRO 17 14.966 -11.763 -6.829 0.000 +ATOM 31 CB PRO 17 15.086 -10.755 -5.946 0.000 +ATOM 32 CA PRO 18 13.009 -14.874 -5.865 0.000 +ATOM 33 CB PRO 18 13.734 -15.363 -6.886 0.000 +ATOM 34 CA PRO 19 12.535 -15.636 -2.172 0.000 +ATOM 35 CB PRO 19 11.330 -15.050 -2.287 0.000 +ATOM 36 CA SER 20 13.109 -19.360 -2.668 0.000 +ATOM 37 CB SER 20 12.617 -19.813 -3.603 0.000 TER CONECT 1 3 2 CONECT 3 5 4