X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40030.pdb;h=f07a01849722c877084ad21289f9bf0843fb0cb2;hb=dea2e7e9c8a159fba253863186d91d90930f17c6;hp=c8e75fe1c45947fd724519554b5cb694ea94909b;hpb=973e30c3fc3444f4e49450c68a510ce149896509;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@030.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@030.pdb index c8e75fe..f07a018 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@030.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@030.pdb @@ -1,43 +1,44 @@ -REMARK GM 30 e 4519530 m 17913 ENERGY -1.86487E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 -HELIX 2 H2 GLY 11 PRO 17 1 6 +REMARK GM 30 e 2660963 m 11136 ENERGY -2.12647E+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 4.371 0.265 1.562 0.000 +ATOM 2 CB ASN 1 4.378 0.213 1.567 0.000 ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.827 -5.686 0.360 0.000 -ATOM 5 CA TYR 3 1.500 -4.087 -2.810 0.000 -ATOM 6 CB TYR 3 0.615 -1.766 -2.856 0.000 -ATOM 7 CA ILE 4 4.071 -3.182 -5.458 0.000 -ATOM 8 CB ILE 4 4.240 -1.528 -6.083 0.000 -ATOM 9 CA GLN 5 6.642 -5.550 -3.969 0.000 -ATOM 10 CB GLN 5 7.406 -4.243 -2.318 0.000 -ATOM 11 CA TRP 6 3.984 -8.212 -3.430 0.000 -ATOM 12 CB TRP 6 3.095 -10.366 -2.264 0.000 -ATOM 13 CA LEU 7 2.505 -7.612 -6.879 0.000 -ATOM 14 CB LEU 7 0.965 -6.571 -6.325 0.000 -ATOM 15 CA LYS 8 5.960 -7.569 -8.461 0.000 -ATOM 16 CB LYS 8 6.778 -5.165 -8.378 0.000 -ATOM 17 CA ASP 9 6.884 -10.916 -6.916 0.000 -ATOM 18 CB ASP 9 7.004 -10.426 -5.283 0.000 -ATOM 19 CA GLY 10 4.879 -12.906 -9.457 0.000 -ATOM 20 CA GLY 11 1.490 -14.626 -9.466 0.000 -ATOM 21 CA PRO 12 2.415 -17.020 -6.663 0.000 -ATOM 22 CB PRO 12 3.539 -17.303 -7.345 0.000 -ATOM 23 CA SER 13 3.427 -14.123 -4.420 0.000 -ATOM 24 CB SER 13 3.971 -13.284 -4.986 0.000 -ATOM 25 CA SER 14 0.003 -12.522 -4.811 0.000 -ATOM 26 CB SER 14 0.510 -11.600 -5.276 0.000 -ATOM 27 CA GLY 15 -1.825 -15.739 -3.946 0.000 -ATOM 28 CA ARG 16 0.274 -16.501 -0.872 0.000 -ATOM 29 CB ARG 16 2.782 -16.849 -2.519 0.000 -ATOM 30 CA PRO 17 0.292 -14.390 2.288 0.000 -ATOM 31 CB PRO 17 0.581 -15.611 2.775 0.000 -ATOM 32 CA PRO 18 2.058 -11.028 2.163 0.000 -ATOM 33 CB PRO 18 0.919 -10.597 2.735 0.000 -ATOM 34 CA PRO 19 5.410 -10.719 3.925 0.000 -ATOM 35 CB PRO 19 5.855 -10.443 2.686 0.000 -ATOM 36 CA SER 20 4.420 -7.489 5.664 0.000 -ATOM 37 CB SER 20 3.861 -6.730 5.005 0.000 +ATOM 4 CB LEU 2 5.300 -4.664 1.190 0.000 +ATOM 5 CA TYR 3 1.578 -4.116 -2.875 0.000 +ATOM 6 CB TYR 3 -0.321 -3.081 -4.098 0.000 +ATOM 7 CA ILE 4 2.706 -7.661 -3.648 0.000 +ATOM 8 CB ILE 4 4.178 -7.927 -2.691 0.000 +ATOM 9 CA GLN 5 0.693 -9.090 -0.759 0.000 +ATOM 10 CB GLN 5 2.116 -9.576 0.901 0.000 +ATOM 11 CA TRP 6 -2.274 -6.876 -1.619 0.000 +ATOM 12 CB TRP 6 -3.382 -4.522 -1.745 0.000 +ATOM 13 CA LEU 7 -2.137 -7.879 -5.281 0.000 +ATOM 14 CB LEU 7 -2.375 -6.455 -6.575 0.000 +ATOM 15 CA LYS 8 -1.508 -11.514 -4.367 0.000 +ATOM 16 CB LYS 8 -1.141 -11.731 -1.862 0.000 +ATOM 17 CA ASP 9 -4.721 -11.692 -2.346 0.000 +ATOM 18 CB ASP 9 -6.179 -11.640 -1.455 0.000 +ATOM 19 CA GLY 10 -6.935 -11.620 -5.434 0.000 +ATOM 20 CA GLY 11 -8.758 -14.488 -7.133 0.000 +ATOM 21 CA PRO 12 -7.944 -18.178 -6.727 0.000 +ATOM 22 CB PRO 12 -9.077 -18.336 -7.434 0.000 +ATOM 23 CA SER 13 -4.601 -19.140 -8.256 0.000 +ATOM 24 CB SER 13 -4.516 -20.208 -8.673 0.000 +ATOM 25 CA SER 14 -5.685 -17.569 -11.542 0.000 +ATOM 26 CB SER 14 -6.826 -17.463 -11.647 0.000 +ATOM 27 CA GLY 15 -5.147 -14.088 -10.117 0.000 +ATOM 28 CA ARG 16 -3.789 -14.803 -6.641 0.000 +ATOM 29 CB ARG 16 -1.107 -15.581 -5.490 0.000 +ATOM 30 CA PRO 17 -5.593 -16.177 -3.592 0.000 +ATOM 31 CB PRO 17 -4.596 -15.572 -2.923 0.000 +ATOM 32 CA PRO 18 -8.971 -14.822 -2.499 0.000 +ATOM 33 CB PRO 18 -9.530 -15.788 -3.249 0.000 +ATOM 34 CA PRO 19 -10.098 -15.269 1.102 0.000 +ATOM 35 CB PRO 19 -9.368 -14.183 1.414 0.000 +ATOM 36 CA SER 20 -12.997 -17.526 0.134 0.000 +ATOM 37 CB SER 20 -13.554 -17.252 -0.834 0.000 TER CONECT 1 3 2 CONECT 3 5 4