X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40018.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40018.pdb;h=d746144ba530b4e5dc9d3e24a48735197e508ba2;hp=e10c1d1d94bc4fef1882bf41b7324288a4e99d68;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@018.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@018.pdb index e10c1d1..d746144 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@018.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@018.pdb @@ -1,42 +1,42 @@ -REMARK GM 18 e 741021 m 2924 ENERGY -1.73591E+02 -HELIX 1 H1 TYR 3 GLY 10 1 7 +REMARK GM 18 e 949428 m 3709 ENERGY -2.06047E+02 +HELIX 1 H1 TYR 3 ASP 9 1 6 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.248 1.446 0.738 0.000 +ATOM 2 CB ASN 1 4.287 1.404 0.792 0.000 ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.120 -5.629 0.618 0.000 -ATOM 5 CA TYR 3 1.480 -4.115 -2.790 0.000 -ATOM 6 CB TYR 3 2.971 -2.815 -4.293 0.000 -ATOM 7 CA ILE 4 2.544 -7.674 -3.588 0.000 -ATOM 8 CB ILE 4 4.092 -7.994 -4.397 0.000 -ATOM 9 CA GLN 5 1.107 -8.971 -0.318 0.000 -ATOM 10 CB GLN 5 0.432 -8.461 1.756 0.000 -ATOM 11 CA TRP 6 -2.001 -6.828 -0.748 0.000 -ATOM 12 CB TRP 6 -4.465 -6.612 0.069 0.000 -ATOM 13 CA LEU 7 -2.389 -7.897 -4.374 0.000 -ATOM 14 CB LEU 7 -1.590 -6.316 -5.164 0.000 -ATOM 15 CA LYS 8 -1.770 -11.534 -3.462 0.000 -ATOM 16 CB LYS 8 0.683 -11.820 -4.060 0.000 -ATOM 17 CA ASP 9 -4.430 -11.417 -0.751 0.000 -ATOM 18 CB ASP 9 -3.778 -10.616 0.610 0.000 -ATOM 19 CA GLY 10 -7.275 -11.177 -3.260 0.000 -ATOM 20 CA GLY 11 -5.710 -13.522 -5.809 0.000 -ATOM 21 CA PRO 12 -5.475 -17.309 -6.013 0.000 -ATOM 22 CB PRO 12 -4.484 -17.156 -6.910 0.000 -ATOM 23 CA SER 13 -3.864 -17.582 -2.583 0.000 -ATOM 24 CB SER 13 -2.795 -17.197 -2.761 0.000 -ATOM 25 CA SER 14 -6.990 -16.354 -0.806 0.000 -ATOM 26 CB SER 14 -7.387 -15.354 -1.211 0.000 -ATOM 27 CA GLY 15 -9.284 -18.666 -2.764 0.000 -ATOM 28 CA ARG 16 -7.323 -21.815 -1.938 0.000 -ATOM 29 CB ARG 16 -5.068 -20.846 -3.699 0.000 -ATOM 30 CA PRO 17 -7.163 -23.056 1.650 0.000 -ATOM 31 CB PRO 17 -7.047 -24.213 0.974 0.000 -ATOM 32 CA PRO 18 -4.797 -21.291 4.043 0.000 -ATOM 33 CB PRO 18 -5.928 -21.159 4.757 0.000 -ATOM 34 CA PRO 19 -1.649 -23.130 5.116 0.000 -ATOM 35 CB PRO 19 -0.931 -22.194 4.471 0.000 -ATOM 36 CA SER 20 -2.003 -22.044 8.741 0.000 -ATOM 37 CB SER 20 -2.324 -20.951 8.900 0.000 +ATOM 4 CB LEU 2 5.361 -4.620 1.152 0.000 +ATOM 5 CA TYR 3 1.504 -4.119 -2.812 0.000 +ATOM 6 CB TYR 3 -0.463 -3.137 -3.967 0.000 +ATOM 7 CA ILE 4 2.637 -7.649 -3.647 0.000 +ATOM 8 CB ILE 4 4.156 -7.848 -2.750 0.000 +ATOM 9 CA GLN 5 0.631 -9.135 -0.782 0.000 +ATOM 10 CB GLN 5 1.007 -8.705 1.384 0.000 +ATOM 11 CA TRP 6 -2.348 -6.924 -1.603 0.000 +ATOM 12 CB TRP 6 -3.884 -4.829 -1.407 0.000 +ATOM 13 CA LEU 7 -2.307 -7.960 -5.259 0.000 +ATOM 14 CB LEU 7 -2.407 -6.513 -6.545 0.000 +ATOM 15 CA LYS 8 -2.103 -11.638 -4.325 0.000 +ATOM 16 CB LYS 8 -0.042 -11.287 -2.880 0.000 +ATOM 17 CA ASP 9 -5.425 -11.507 -2.484 0.000 +ATOM 18 CB ASP 9 -6.817 -11.354 -1.505 0.000 +ATOM 19 CA GLY 10 -7.428 -11.058 -5.682 0.000 +ATOM 20 CA GLY 11 -10.792 -12.506 -6.696 0.000 +ATOM 21 CA PRO 12 -11.506 -16.233 -6.905 0.000 +ATOM 22 CB PRO 12 -12.696 -15.987 -6.329 0.000 +ATOM 23 CA SER 13 -8.707 -16.768 -9.418 0.000 +ATOM 24 CB SER 13 -8.632 -15.949 -10.223 0.000 +ATOM 25 CA SER 14 -6.097 -15.162 -7.172 0.000 +ATOM 26 CB SER 14 -6.042 -14.181 -7.770 0.000 +ATOM 27 CA GLY 15 -7.869 -15.911 -3.895 0.000 +ATOM 28 CA ARG 16 -10.163 -13.445 -2.135 0.000 +ATOM 29 CB ARG 16 -13.141 -13.854 -2.420 0.000 +ATOM 30 CA PRO 17 -11.943 -13.602 1.218 0.000 +ATOM 31 CB PRO 17 -11.206 -12.486 1.360 0.000 +ATOM 32 CA PRO 18 -15.421 -15.133 1.243 0.000 +ATOM 33 CB PRO 18 -14.995 -15.764 2.352 0.000 +ATOM 34 CA PRO 19 -18.399 -12.815 1.685 0.000 +ATOM 35 CB PRO 19 -18.580 -13.061 0.375 0.000 +ATOM 36 CA SER 20 -20.157 -15.190 4.075 0.000 +ATOM 37 CB SER 20 -20.169 -16.307 3.802 0.000 TER CONECT 1 3 2 CONECT 3 5 4