X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40041.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40041.pdb;h=e406b610325ddc0c53f70f29f0d05937847a76fd;hp=8e27303003924af077ca74762cc744c9ceeaff3d;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@041.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@041.pdb index 8e27303..e406b61 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@041.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@041.pdb @@ -1,42 +1,44 @@ -REMARK GM 41 e 8340674 m 33553 ENERGY -1.86523E+02 +REMARK GM 41 e 3878488 m 16175 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 -6.460 -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 6.756 -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 3.357 -17.279 -7.375 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 -11.595 -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 2.887 0.000 -ATOM 34 CA PRO 19 5.880 -10.696 3.641 0.000 -ATOM 35 CB PRO 19 6.196 -10.291 2.398 0.000 -ATOM 36 CA SER 20 4.955 -7.551 5.563 0.000 -ATOM 37 CB SER 20 4.308 -6.799 4.982 0.000 +ATOM 2 CB ASN 1 5.353 0.502 0.413 0.000 +ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 4.024 -5.731 0.004 0.000 +ATOM 5 CA TYR 3 1.541 -4.079 -2.846 0.000 +ATOM 6 CB TYR 3 0.573 -1.796 -2.701 0.000 +ATOM 7 CA ILE 4 4.156 -3.168 -5.448 0.000 +ATOM 8 CB ILE 4 4.377 -1.516 -6.061 0.000 +ATOM 9 CA GLN 5 6.624 -5.680 -4.020 0.000 +ATOM 10 CB GLN 5 7.539 -4.334 -2.481 0.000 +ATOM 11 CA TRP 6 3.861 -8.254 -3.593 0.000 +ATOM 12 CB TRP 6 4.686 -10.684 -3.143 0.000 +ATOM 13 CA LEU 7 2.455 -7.497 -7.041 0.000 +ATOM 14 CB LEU 7 1.021 -6.277 -6.579 0.000 +ATOM 15 CA LYS 8 5.941 -7.484 -8.554 0.000 +ATOM 16 CB LYS 8 6.844 -5.112 -8.432 0.000 +ATOM 17 CA ASP 9 6.677 -10.967 -7.224 0.000 +ATOM 18 CB ASP 9 7.641 -10.600 -5.861 0.000 +ATOM 19 CA GLY 10 3.551 -12.469 -8.778 0.000 +ATOM 20 CA GLY 11 3.086 -14.456 -11.983 0.000 +ATOM 21 CA PRO 12 5.582 -14.696 -14.838 0.000 +ATOM 22 CB PRO 12 4.733 -15.123 -15.791 0.000 +ATOM 23 CA SER 13 5.901 -11.377 -16.661 0.000 +ATOM 24 CB SER 13 6.182 -11.423 -17.775 0.000 +ATOM 25 CA SER 14 2.127 -11.263 -17.088 0.000 +ATOM 26 CB SER 14 1.586 -12.277 -17.028 0.000 +ATOM 27 CA GLY 15 1.699 -10.223 -13.459 0.000 +ATOM 28 CA ARG 16 5.300 -9.990 -12.268 0.000 +ATOM 29 CB ARG 16 3.609 -7.703 -11.250 0.000 +ATOM 30 CA PRO 17 7.824 -12.748 -11.588 0.000 +ATOM 31 CB PRO 17 8.444 -11.773 -10.899 0.000 +ATOM 32 CA PRO 18 6.779 -15.838 -9.640 0.000 +ATOM 33 CB PRO 18 6.783 -16.338 -10.889 0.000 +ATOM 34 CA PRO 19 8.521 -16.586 -6.347 0.000 +ATOM 35 CB PRO 19 7.938 -15.478 -5.856 0.000 +ATOM 36 CA SER 20 9.091 -20.235 -7.243 0.000 +ATOM 37 CB SER 20 8.228 -20.753 -7.798 0.000 TER CONECT 1 3 2 CONECT 3 5 4