X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40030.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40030.pdb;h=7fc334a37a9c5f507994aeb463de1df3bdffe2b6;hp=c8e75fe1c45947fd724519554b5cb694ea94909b;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@030.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@030.pdb index c8e75fe..7fc334a 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 +REMARK GM 30 e 2170107 m 8804 ENERGY -1.83631E+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 3.827 -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 2 CB ASN 1 5.347 0.511 0.427 0.000 +ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 3.990 -5.713 0.262 0.000 +ATOM 5 CA TYR 3 1.459 -4.089 -2.772 0.000 +ATOM 6 CB TYR 3 0.448 -1.821 -2.769 0.000 +ATOM 7 CA ILE 4 4.013 -3.271 -5.464 0.000 +ATOM 8 CB ILE 4 4.202 -1.638 -6.135 0.000 +ATOM 9 CA GLN 5 6.518 -5.743 -4.029 0.000 +ATOM 10 CB GLN 5 7.323 -6.925 -2.306 0.000 +ATOM 11 CA TRP 6 3.754 -8.264 -3.363 0.000 +ATOM 12 CB TRP 6 4.647 -10.619 -2.695 0.000 +ATOM 13 CA LEU 7 2.225 -7.675 -6.791 0.000 +ATOM 14 CB LEU 7 0.819 -6.397 -6.402 0.000 +ATOM 15 CA LYS 8 5.651 -7.770 -8.431 0.000 +ATOM 16 CB LYS 8 6.319 -5.334 -8.705 0.000 +ATOM 17 CA ASP 9 6.415 -11.181 -6.939 0.000 +ATOM 18 CB ASP 9 7.426 -10.819 -5.609 0.000 +ATOM 19 CA GLY 10 3.240 -12.738 -8.329 0.000 +ATOM 20 CA GLY 11 2.673 -14.876 -11.418 0.000 +ATOM 21 CA PRO 12 5.107 -15.298 -14.306 0.000 +ATOM 22 CB PRO 12 4.396 -16.429 -14.459 0.000 +ATOM 23 CA SER 13 5.559 -12.092 -16.296 0.000 +ATOM 24 CB SER 13 5.842 -12.202 -17.404 0.000 +ATOM 25 CA SER 14 1.788 -11.844 -16.696 0.000 +ATOM 26 CB SER 14 1.229 -12.841 -16.567 0.000 +ATOM 27 CA GLY 15 1.433 -10.657 -13.104 0.000 +ATOM 28 CA ARG 16 5.061 -10.508 -11.984 0.000 +ATOM 29 CB ARG 16 7.040 -9.780 -14.147 0.000 +ATOM 30 CA PRO 17 7.478 -13.324 -11.166 0.000 +ATOM 31 CB PRO 17 8.173 -12.304 -10.632 0.000 +ATOM 32 CA PRO 18 6.335 -16.242 -9.017 0.000 +ATOM 33 CB PRO 18 6.488 -16.886 -10.188 0.000 +ATOM 34 CA PRO 19 8.003 -16.785 -5.646 0.000 +ATOM 35 CB PRO 19 7.406 -15.643 -5.260 0.000 +ATOM 36 CA SER 20 8.471 -20.508 -6.247 0.000 +ATOM 37 CB SER 20 7.601 -21.039 -6.780 0.000 TER CONECT 1 3 2 CONECT 3 5 4