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=f07a01849722c877084ad21289f9bf0843fb0cb2;hp=7fc334a37a9c5f507994aeb463de1df3bdffe2b6;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@030.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@030.pdb index 7fc334a..f07a018 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@030.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@030.pdb @@ -1,44 +1,44 @@ -REMARK GM 30 e 2170107 m 8804 ENERGY -1.83631E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +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 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 +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 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