X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40028.pdb;h=4424d8774c07a463622a237122ca2a30cff73b41;hb=dea2e7e9c8a159fba253863186d91d90930f17c6;hp=57d874d97b49aada3e1886b4db35b5a4fb6fd515;hpb=5ea13d68ca6fd3bf714767029b01e1ae988289d2;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@028.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@028.pdb index 57d874d..4424d87 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@028.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@028.pdb @@ -1,42 +1,44 @@ -REMARK GM 28 e 2579214 m 9990 ENERGY -1.86452E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 28 e 2316840 m 9573 ENERGY -2.12426E+02 +HELIX 1 H1 TYR 3 ASP 9 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 4.370 0.262 1.563 0.000 -ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.762 -5.665 0.417 0.000 -ATOM 5 CA TYR 3 1.481 -4.088 -2.793 0.000 -ATOM 6 CB TYR 3 0.532 -1.792 -2.821 0.000 -ATOM 7 CA ILE 4 4.006 -3.092 -5.451 0.000 -ATOM 8 CB ILE 4 4.136 -1.428 -6.058 0.000 -ATOM 9 CA GLN 5 6.652 -5.408 -4.011 0.000 -ATOM 10 CB GLN 5 7.371 -4.127 -2.320 0.000 -ATOM 11 CA TRP 6 4.068 -8.140 -3.465 0.000 -ATOM 12 CB TRP 6 3.339 -10.295 -2.195 0.000 -ATOM 13 CA LEU 7 2.529 -7.542 -6.887 0.000 -ATOM 14 CB LEU 7 0.960 -6.565 -6.301 0.000 -ATOM 15 CA LYS 8 5.961 -7.435 -8.515 0.000 -ATOM 16 CB LYS 8 6.769 -5.032 -8.350 0.000 -ATOM 17 CA ASP 9 6.942 -10.790 -7.025 0.000 -ATOM 18 CB ASP 9 7.071 -10.360 -5.376 0.000 -ATOM 19 CA GLY 10 4.885 -12.763 -9.538 0.000 -ATOM 20 CA GLY 11 1.493 -14.475 -9.500 0.000 -ATOM 21 CA PRO 12 2.478 -16.932 -6.773 0.000 -ATOM 22 CB PRO 12 3.601 -17.178 -7.472 0.000 -ATOM 23 CA SER 13 3.484 -14.089 -4.461 0.000 -ATOM 24 CB SER 13 4.006 -13.214 -4.994 0.000 -ATOM 25 CA SER 14 0.019 -12.549 -4.708 0.000 -ATOM 26 CB SER 14 0.522 -11.572 -5.047 0.000 -ATOM 27 CA GLY 15 -1.726 -15.840 -3.959 0.000 -ATOM 28 CA ARG 16 0.463 -16.712 -0.977 0.000 -ATOM 29 CB ARG 16 3.337 -16.119 -1.690 0.000 -ATOM 30 CA PRO 17 0.493 -14.777 2.293 0.000 -ATOM 31 CB PRO 17 0.930 -15.984 2.692 0.000 -ATOM 32 CA PRO 18 1.972 -11.277 2.260 0.000 -ATOM 33 CB PRO 18 0.855 -10.977 2.946 0.000 -ATOM 34 CA PRO 19 5.408 -10.786 3.807 0.000 -ATOM 35 CB PRO 19 5.722 -10.543 2.522 0.000 -ATOM 36 CA SER 20 4.329 -7.667 5.691 0.000 -ATOM 37 CB SER 20 3.696 -6.928 5.078 0.000 +ATOM 2 CB ASN 1 4.288 1.404 0.792 0.000 +ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.370 -4.618 1.144 0.000 +ATOM 5 CA TYR 3 1.496 -4.120 -2.804 0.000 +ATOM 6 CB TYR 3 -0.478 -3.139 -3.950 0.000 +ATOM 7 CA ILE 4 2.618 -7.654 -3.635 0.000 +ATOM 8 CB ILE 4 4.152 -7.836 -2.759 0.000 +ATOM 9 CA GLN 5 0.619 -9.126 -0.758 0.000 +ATOM 10 CB GLN 5 0.943 -8.689 1.415 0.000 +ATOM 11 CA TRP 6 -2.355 -6.906 -1.573 0.000 +ATOM 12 CB TRP 6 -3.902 -4.821 -1.364 0.000 +ATOM 13 CA LEU 7 -2.331 -7.949 -5.226 0.000 +ATOM 14 CB LEU 7 -2.440 -6.506 -6.517 0.000 +ATOM 15 CA LYS 8 -2.049 -11.620 -4.284 0.000 +ATOM 16 CB LYS 8 0.010 -11.256 -2.839 0.000 +ATOM 17 CA ASP 9 -5.368 -11.549 -2.435 0.000 +ATOM 18 CB ASP 9 -6.808 -11.457 -1.519 0.000 +ATOM 19 CA GLY 10 -7.376 -10.759 -5.563 0.000 +ATOM 20 CA GLY 11 -10.670 -12.199 -6.793 0.000 +ATOM 21 CA PRO 12 -11.351 -15.724 -8.038 0.000 +ATOM 22 CB PRO 12 -12.616 -15.358 -7.761 0.000 +ATOM 23 CA SER 13 -8.634 -16.572 -10.555 0.000 +ATOM 24 CB SER 13 -8.980 -16.935 -11.590 0.000 +ATOM 25 CA SER 14 -8.271 -12.919 -11.539 0.000 +ATOM 26 CB SER 14 -8.923 -12.269 -10.850 0.000 +ATOM 27 CA GLY 15 -5.264 -12.490 -9.255 0.000 +ATOM 28 CA ARG 16 -5.430 -15.285 -6.686 0.000 +ATOM 29 CB ARG 16 -4.830 -14.762 -3.772 0.000 +ATOM 30 CA PRO 17 -8.391 -16.510 -4.644 0.000 +ATOM 31 CB PRO 17 -7.647 -17.631 -4.651 0.000 +ATOM 32 CA PRO 18 -10.015 -14.120 -2.176 0.000 +ATOM 33 CB PRO 18 -11.090 -14.370 -2.945 0.000 +ATOM 34 CA PRO 19 -9.600 -14.856 1.529 0.000 +ATOM 35 CB PRO 19 -8.288 -14.653 1.312 0.000 +ATOM 36 CA SER 20 -13.220 -14.012 2.320 0.000 +ATOM 37 CB SER 20 -13.651 -13.077 1.808 0.000 TER CONECT 1 3 2 CONECT 3 5 4