X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40043.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40043.pdb;h=254f175d5a2407bd4f0974d6ec92259af08049b2;hp=470c3a4a95c76bde3acd9e9f37f57ca14a03923e;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@043.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@043.pdb index 470c3a4..254f175 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@043.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@043.pdb @@ -1,42 +1,44 @@ -REMARK GM 43 e 9760108 m 39640 ENERGY -1.86523E+02 +REMARK GM 43 e 5027544 m 21184 ENERGY -1.85156E+02 HELIX 1 H1 LEU 2 GLY 10 1 8 +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 4.369 0.266 1.563 0.000 -ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.810 -5.682 0.370 0.000 -ATOM 5 CA TYR 3 1.477 -4.088 -2.789 0.000 -ATOM 6 CB TYR 3 0.570 -1.776 -2.822 0.000 -ATOM 7 CA ILE 4 4.026 -3.182 -5.458 0.000 -ATOM 8 CB ILE 4 4.196 -1.530 -6.087 0.000 -ATOM 9 CA GLN 5 6.599 -5.578 -4.016 0.000 -ATOM 10 CB GLN 5 7.348 -6.461 -2.098 0.000 -ATOM 11 CA TRP 6 3.928 -8.222 -3.452 0.000 -ATOM 12 CB TRP 6 3.171 -10.402 -2.245 0.000 -ATOM 13 CA LEU 7 2.403 -7.596 -6.876 0.000 -ATOM 14 CB LEU 7 0.879 -6.546 -6.296 0.000 -ATOM 15 CA LYS 8 5.834 -7.561 -8.509 0.000 -ATOM 16 CB LYS 8 6.633 -5.150 -8.484 0.000 -ATOM 17 CA ASP 9 6.755 -10.932 -7.015 0.000 -ATOM 18 CB ASP 9 6.933 -10.492 -5.373 0.000 -ATOM 19 CA GLY 10 4.638 -12.875 -9.501 0.000 -ATOM 20 CA GLY 11 1.237 -14.567 -9.381 0.000 -ATOM 21 CA PRO 12 2.262 -16.997 -6.646 0.000 -ATOM 22 CB PRO 12 3.356 -17.279 -7.374 0.000 -ATOM 23 CA SER 13 3.394 -14.132 -4.420 0.000 -ATOM 24 CB SER 13 3.898 -13.287 -5.015 0.000 -ATOM 25 CA SER 14 -0.048 -12.531 -4.595 0.000 -ATOM 26 CB SER 14 0.420 -11.594 -5.072 0.000 -ATOM 27 CA GLY 15 -1.819 -15.757 -3.648 0.000 -ATOM 28 CA ARG 16 0.493 -16.569 -0.744 0.000 -ATOM 29 CB ARG 16 2.911 -16.877 -2.527 0.000 -ATOM 30 CA PRO 17 0.743 -14.511 2.441 0.000 -ATOM 31 CB PRO 17 1.127 -15.725 2.873 0.000 -ATOM 32 CA PRO 18 2.381 -11.090 2.213 0.000 -ATOM 33 CB PRO 18 1.281 -10.711 2.888 0.000 -ATOM 34 CA PRO 19 5.880 -10.696 3.641 0.000 -ATOM 35 CB PRO 19 6.195 -10.290 2.398 0.000 -ATOM 36 CA SER 20 4.954 -7.551 5.563 0.000 -ATOM 37 CB SER 20 4.308 -6.798 4.982 0.000 +ATOM 2 CB ASN 1 5.353 0.503 0.415 0.000 +ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 4.031 -5.731 0.000 0.000 +ATOM 5 CA TYR 3 1.518 -4.080 -2.826 0.000 +ATOM 6 CB TYR 3 0.555 -1.796 -2.672 0.000 +ATOM 7 CA ILE 4 4.113 -3.171 -5.448 0.000 +ATOM 8 CB ILE 4 4.331 -1.520 -6.064 0.000 +ATOM 9 CA GLN 5 6.590 -5.687 -4.042 0.000 +ATOM 10 CB GLN 5 7.522 -4.338 -2.516 0.000 +ATOM 11 CA TRP 6 3.827 -8.257 -3.593 0.000 +ATOM 12 CB TRP 6 4.653 -10.689 -3.155 0.000 +ATOM 13 CA LEU 7 2.396 -7.499 -7.031 0.000 +ATOM 14 CB LEU 7 0.967 -6.278 -6.555 0.000 +ATOM 15 CA LYS 8 5.870 -7.491 -8.570 0.000 +ATOM 16 CB LYS 8 6.782 -5.122 -8.445 0.000 +ATOM 17 CA ASP 9 6.607 -10.979 -7.256 0.000 +ATOM 18 CB ASP 9 7.584 -10.619 -5.901 0.000 +ATOM 19 CA GLY 10 3.464 -12.468 -8.786 0.000 +ATOM 20 CA GLY 11 2.965 -14.446 -11.992 0.000 +ATOM 21 CA PRO 12 5.438 -14.687 -14.868 0.000 +ATOM 22 CB PRO 12 4.580 -15.108 -15.814 0.000 +ATOM 23 CA SER 13 5.754 -11.365 -16.686 0.000 +ATOM 24 CB SER 13 6.026 -11.410 -17.802 0.000 +ATOM 25 CA SER 14 1.977 -11.238 -17.083 0.000 +ATOM 26 CB SER 14 1.433 -12.250 -17.020 0.000 +ATOM 27 CA GLY 15 1.581 -10.205 -13.448 0.000 +ATOM 28 CA ARG 16 5.192 -9.986 -12.285 0.000 +ATOM 29 CB ARG 16 3.517 -7.696 -11.249 0.000 +ATOM 30 CA PRO 17 7.712 -12.754 -11.632 0.000 +ATOM 31 CB PRO 17 8.341 -11.783 -10.945 0.000 +ATOM 32 CA PRO 18 6.673 -15.845 -9.682 0.000 +ATOM 33 CB PRO 18 6.666 -16.342 -10.932 0.000 +ATOM 34 CA PRO 19 8.439 -16.606 -6.405 0.000 +ATOM 35 CB PRO 19 7.863 -15.497 -5.907 0.000 +ATOM 36 CA SER 20 8.988 -20.255 -7.312 0.000 +ATOM 37 CB SER 20 8.118 -20.769 -7.861 0.000 TER CONECT 1 3 2 CONECT 3 5 4