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=e10c1d1d94bc4fef1882bf41b7324288a4e99d68;hp=cf750397e1026dd29c122b66f677b55bd6929862;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@018.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@018.pdb index cf75039..e10c1d1 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@018.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@018.pdb @@ -1,43 +1,42 @@ -REMARK GM 18 e 567279 m 2114 ENERGY -1.73130E+02 -SHEET 1 B1 2 ASN 1 TYR 3 0 -SHEET 2 B1 2 TRP 6 LYS 8 -1 N LYS 8 O ASN 1 +REMARK GM 18 e 741021 m 2924 ENERGY -1.73591E+02 +HELIX 1 H1 TYR 3 GLY 10 1 7 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.243 1.461 0.712 0.000 -ATOM 3 CA LEU 2 4.040 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.516 -5.515 0.720 0.000 -ATOM 5 CA TYR 3 5.108 -5.321 -3.311 0.000 -ATOM 6 CB TYR 3 7.521 -5.168 -3.882 0.000 -ATOM 7 CA ILE 4 5.854 -8.685 -1.708 0.000 -ATOM 8 CB ILE 4 7.506 -9.116 -1.219 0.000 -ATOM 9 CA GLN 5 2.209 -9.760 -1.718 0.000 -ATOM 10 CB GLN 5 0.247 -8.856 -1.129 0.000 -ATOM 11 CA TRP 6 1.331 -7.230 -4.414 0.000 -ATOM 12 CB TRP 6 3.595 -7.610 -5.646 0.000 -ATOM 13 CA LEU 7 -0.165 -4.748 -1.957 0.000 -ATOM 14 CB LEU 7 -0.843 -4.016 -0.294 0.000 -ATOM 15 CA LYS 8 1.007 -1.791 -4.037 0.000 -ATOM 16 CB LYS 8 3.488 -1.616 -3.518 0.000 -ATOM 17 CA ASP 9 -1.157 -2.757 -7.007 0.000 -ATOM 18 CB ASP 9 -1.571 -4.320 -6.452 0.000 -ATOM 19 CA GLY 10 -4.153 -0.838 -5.671 0.000 -ATOM 20 CA GLY 11 -5.586 -3.801 -3.773 0.000 -ATOM 21 CA PRO 12 -3.822 -6.848 -2.342 0.000 -ATOM 22 CB PRO 12 -4.937 -6.849 -1.590 0.000 -ATOM 23 CA SER 13 -2.069 -9.104 -4.847 0.000 -ATOM 24 CB SER 13 -1.508 -8.841 -5.816 0.000 -ATOM 25 CA SER 14 -0.242 -12.369 -4.183 0.000 -ATOM 26 CB SER 14 -0.949 -13.275 -4.143 0.000 -ATOM 27 CA GLY 15 2.192 -13.845 -6.701 0.000 -ATOM 28 CA ARG 16 1.147 -15.374 -10.019 0.000 -ATOM 29 CB ARG 16 1.315 -18.356 -10.464 0.000 -ATOM 30 CA PRO 17 -2.251 -16.868 -10.835 0.000 -ATOM 31 CB PRO 17 -1.961 -16.258 -11.999 0.000 -ATOM 32 CA PRO 18 -2.890 -20.463 -9.785 0.000 -ATOM 33 CB PRO 18 -3.990 -19.920 -9.234 0.000 -ATOM 34 CA PRO 19 -2.997 -23.112 -12.508 0.000 -ATOM 35 CB PRO 19 -1.842 -23.557 -11.981 0.000 -ATOM 36 CA SER 20 -6.104 -24.755 -11.064 0.000 -ATOM 37 CB SER 20 -6.134 -24.831 -9.917 0.000 +ATOM 2 CB ASN 1 4.248 1.446 0.738 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 TER CONECT 1 3 2 CONECT 3 5 4