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=75e59419e1cae073061816ee8535bd18c5b10cd4;hp=e406b610325ddc0c53f70f29f0d05937847a76fd;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@041.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@041.pdb index e406b61..75e5941 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@041.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@041.pdb @@ -1,44 +1,44 @@ -REMARK GM 41 e 3878488 m 16175 ENERGY -1.85156E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 41 e 4878508 m 21304 ENERGY -2.13441E+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 5.353 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 +ATOM 2 CB ASN 1 4.378 0.214 1.567 0.000 +ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.300 -4.665 1.189 0.000 +ATOM 5 CA TYR 3 1.572 -4.116 -2.870 0.000 +ATOM 6 CB TYR 3 -0.326 -3.080 -4.092 0.000 +ATOM 7 CA ILE 4 2.696 -7.663 -3.642 0.000 +ATOM 8 CB ILE 4 4.171 -7.928 -2.689 0.000 +ATOM 9 CA GLN 5 0.687 -9.088 -0.748 0.000 +ATOM 10 CB GLN 5 2.133 -9.590 0.887 0.000 +ATOM 11 CA TRP 6 -2.280 -6.873 -1.604 0.000 +ATOM 12 CB TRP 6 -3.361 -4.506 -1.715 0.000 +ATOM 13 CA LEU 7 -2.153 -7.884 -5.265 0.000 +ATOM 14 CB LEU 7 -2.388 -6.458 -6.558 0.000 +ATOM 15 CA LYS 8 -1.529 -11.517 -4.345 0.000 +ATOM 16 CB LYS 8 -1.080 -11.755 -1.855 0.000 +ATOM 17 CA ASP 9 -4.749 -11.691 -2.334 0.000 +ATOM 18 CB ASP 9 -6.172 -11.718 -1.388 0.000 +ATOM 19 CA GLY 10 -6.942 -11.733 -5.437 0.000 +ATOM 20 CA GLY 11 -8.698 -14.689 -7.056 0.000 +ATOM 21 CA PRO 12 -7.897 -18.353 -6.443 0.000 +ATOM 22 CB PRO 12 -8.567 -18.847 -7.500 0.000 +ATOM 23 CA SER 13 -4.553 -19.286 -7.990 0.000 +ATOM 24 CB SER 13 -4.450 -20.363 -8.379 0.000 +ATOM 25 CA SER 14 -5.683 -17.805 -11.302 0.000 +ATOM 26 CB SER 14 -6.823 -17.680 -11.389 0.000 +ATOM 27 CA GLY 15 -5.061 -14.290 -9.999 0.000 +ATOM 28 CA ARG 16 -3.745 -14.927 -6.491 0.000 +ATOM 29 CB ARG 16 -1.310 -14.129 -8.089 0.000 +ATOM 30 CA PRO 17 -5.568 -16.208 -3.413 0.000 +ATOM 31 CB PRO 17 -4.568 -15.585 -2.765 0.000 +ATOM 32 CA PRO 18 -8.975 -14.848 -2.422 0.000 +ATOM 33 CB PRO 18 -9.464 -15.813 -3.221 0.000 +ATOM 34 CA PRO 19 -10.145 -15.077 1.186 0.000 +ATOM 35 CB PRO 19 -9.996 -13.741 1.208 0.000 +ATOM 36 CA SER 20 -13.660 -16.123 0.192 0.000 +ATOM 37 CB SER 20 -14.127 -15.567 -0.700 0.000 TER CONECT 1 3 2 CONECT 3 5 4