X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40032.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40032.pdb;h=96e7a5b130f78c1944eb28bc26b12eef6ea2e745;hp=b7892a92459b46be2fa5a9ed9f462a09725bd3c2;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@032.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@032.pdb index b7892a9..96e7a5b 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@032.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@032.pdb @@ -1,43 +1,44 @@ -REMARK GM 32 e 4796963 m 19066 ENERGY -1.86488E+02 +REMARK GM 32 e 2220312 m 9038 ENERGY -1.83751E+02 HELIX 1 H1 LEU 2 GLY 10 1 8 -HELIX 2 H2 GLY 11 PRO 17 1 6 +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 4.371 0.265 1.562 0.000 +ATOM 2 CB ASN 1 4.371 0.284 1.559 0.000 ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.826 -5.685 0.361 0.000 -ATOM 5 CA TYR 3 1.499 -4.087 -2.809 0.000 -ATOM 6 CB TYR 3 0.612 -1.767 -2.856 0.000 -ATOM 7 CA ILE 4 4.069 -3.183 -5.458 0.000 -ATOM 8 CB ILE 4 4.240 -1.530 -6.085 0.000 -ATOM 9 CA GLN 5 6.640 -5.553 -3.970 0.000 -ATOM 10 CB GLN 5 7.405 -4.246 -2.318 0.000 -ATOM 11 CA TRP 6 3.981 -8.213 -3.428 0.000 -ATOM 12 CB TRP 6 3.101 -10.369 -2.262 0.000 -ATOM 13 CA LEU 7 2.501 -7.613 -6.876 0.000 -ATOM 14 CB LEU 7 0.962 -6.571 -6.323 0.000 -ATOM 15 CA LYS 8 5.955 -7.574 -8.460 0.000 -ATOM 16 CB LYS 8 6.770 -5.168 -8.386 0.000 -ATOM 17 CA ASP 9 6.878 -10.920 -6.914 0.000 -ATOM 18 CB ASP 9 6.999 -10.434 -5.280 0.000 -ATOM 19 CA GLY 10 4.870 -12.911 -9.453 0.000 -ATOM 20 CA GLY 11 1.481 -14.629 -9.460 0.000 -ATOM 21 CA PRO 12 2.406 -17.021 -6.656 0.000 -ATOM 22 CB PRO 12 3.533 -17.303 -7.334 0.000 -ATOM 23 CA SER 13 3.418 -14.124 -4.415 0.000 -ATOM 24 CB SER 13 3.963 -13.285 -4.983 0.000 -ATOM 25 CA SER 14 -0.006 -12.523 -4.805 0.000 -ATOM 26 CB SER 14 0.505 -11.599 -5.260 0.000 -ATOM 27 CA GLY 15 -1.833 -15.741 -3.939 0.000 -ATOM 28 CA ARG 16 0.274 -16.508 -0.871 0.000 -ATOM 29 CB ARG 16 2.787 -16.844 -2.513 0.000 -ATOM 30 CA PRO 17 0.305 -14.403 2.292 0.000 -ATOM 31 CB PRO 17 0.604 -15.622 2.775 0.000 -ATOM 32 CA PRO 18 2.064 -11.038 2.163 0.000 -ATOM 33 CB PRO 18 0.927 -10.610 2.740 0.000 -ATOM 34 CA PRO 19 5.426 -10.727 3.907 0.000 -ATOM 35 CB PRO 19 5.864 -10.450 2.666 0.000 -ATOM 36 CA SER 20 4.442 -7.501 5.657 0.000 -ATOM 37 CB SER 20 3.877 -6.742 5.003 0.000 +ATOM 4 CB LEU 2 3.986 -5.730 0.045 0.000 +ATOM 5 CA TYR 3 1.509 -4.081 -2.819 0.000 +ATOM 6 CB TYR 3 0.568 -1.789 -2.641 0.000 +ATOM 7 CA ILE 4 4.105 -3.218 -5.456 0.000 +ATOM 8 CB ILE 4 4.346 -1.585 -6.110 0.000 +ATOM 9 CA GLN 5 6.558 -5.743 -4.024 0.000 +ATOM 10 CB GLN 5 7.471 -4.377 -2.501 0.000 +ATOM 11 CA TRP 6 3.775 -8.297 -3.605 0.000 +ATOM 12 CB TRP 6 3.906 -10.839 -4.157 0.000 +ATOM 13 CA LEU 7 2.439 -7.585 -7.091 0.000 +ATOM 14 CB LEU 7 0.996 -6.426 -6.515 0.000 +ATOM 15 CA LYS 8 5.948 -7.688 -8.546 0.000 +ATOM 16 CB LYS 8 6.543 -5.228 -8.776 0.000 +ATOM 17 CA ASP 9 6.660 -11.064 -6.953 0.000 +ATOM 18 CB ASP 9 7.638 -10.608 -5.628 0.000 +ATOM 19 CA GLY 10 3.492 -12.637 -8.343 0.000 +ATOM 20 CA GLY 11 2.942 -14.868 -11.370 0.000 +ATOM 21 CA PRO 12 5.425 -15.428 -14.191 0.000 +ATOM 22 CB PRO 12 4.685 -16.541 -14.338 0.000 +ATOM 23 CA SER 13 5.959 -12.294 -16.272 0.000 +ATOM 24 CB SER 13 6.253 -12.443 -17.374 0.000 +ATOM 25 CA SER 14 2.199 -11.986 -16.725 0.000 +ATOM 26 CB SER 14 1.620 -12.967 -16.568 0.000 +ATOM 27 CA GLY 15 1.826 -10.671 -13.179 0.000 +ATOM 28 CA ARG 16 5.445 -10.563 -12.029 0.000 +ATOM 29 CB ARG 16 7.483 -9.970 -14.177 0.000 +ATOM 30 CA PRO 17 7.772 -13.411 -11.071 0.000 +ATOM 31 CB PRO 17 8.492 -12.390 -10.572 0.000 +ATOM 32 CA PRO 18 6.532 -16.202 -8.811 0.000 +ATOM 33 CB PRO 18 6.641 -16.893 -9.960 0.000 +ATOM 34 CA PRO 19 8.235 -16.732 -5.456 0.000 +ATOM 35 CB PRO 19 7.764 -15.525 -5.092 0.000 +ATOM 36 CA SER 20 8.468 -20.494 -5.938 0.000 +ATOM 37 CB SER 20 7.555 -20.988 -6.432 0.000 TER CONECT 1 3 2 CONECT 3 5 4