X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2FCASP3%2FENERGY%2FprotA_LJ000.pdb;h=89b3a9d602b3472f84aab0079633334fe2043eb2;hb=d2820032977a452e246daf616d04f0da25cb6e51;hp=e69de29bb2d1d6434b8b29ae775ad8c2e48c5391;hpb=68923111d906210c48e2e03a97598fecd3ebd240;p=unres.git diff --git a/examples/unres/CSA/CASP3/ENERGY/protA_LJ000.pdb b/examples/unres/CSA/CASP3/ENERGY/protA_LJ000.pdb index e69de29..89b3a9d 100644 --- a/examples/unres/CSA/CASP3/ENERGY/protA_LJ000.pdb +++ b/examples/unres/CSA/CASP3/ENERGY/protA_LJ000.pdb @@ -0,0 +1,140 @@ +REMARK CASP3 ff protein A -144.87053 min -144.8800 ENERGY -2.36753E+02 +ATOM 1 CA GLN 1 3.800 0.000 0.000 0.000 +ATOM 2 CB GLN 1 4.563 1.944 0.811 0.000 +ATOM 3 CA GLN 2 4.008 -3.794 0.000 0.000 +ATOM 4 CB GLN 2 4.813 -5.833 -0.462 0.000 +ATOM 5 CA ASN 3 6.237 -3.800 -3.078 0.000 +ATOM 6 CB ASN 3 5.528 -2.856 -4.279 0.000 +ATOM 7 CA ALA 4 8.127 -0.899 -1.511 0.000 +ATOM 8 CB ALA 4 7.845 -0.232 -1.346 0.000 +ATOM 9 CA PHE 5 8.304 -2.926 1.698 0.000 +ATOM 10 CB PHE 5 6.495 -2.418 3.022 0.000 +ATOM 11 CA TYR 6 9.008 -5.979 -0.453 0.000 +ATOM 12 CB TYR 6 9.155 -8.085 -1.762 0.000 +ATOM 13 CA GLU 7 11.539 -3.854 -2.330 0.000 +ATOM 14 CB GLU 7 11.231 -1.900 -3.410 0.000 +ATOM 15 CA ILE 8 12.700 -2.638 1.078 0.000 +ATOM 16 CB ILE 8 11.617 -1.259 1.360 0.000 +ATOM 17 CA LEU 9 12.567 -6.291 2.117 0.000 +ATOM 18 CB LEU 9 10.963 -6.124 3.194 0.000 +ATOM 19 CA HIS 10 14.469 -6.925 -1.111 0.000 +ATOM 20 CB HIS 10 13.140 -5.340 -1.543 0.000 +ATOM 21 CA LEU 11 16.733 -4.080 -0.004 0.000 +ATOM 22 CB LEU 11 16.556 -2.150 0.053 0.000 +ATOM 23 CA PRO 12 17.006 -5.929 3.304 0.000 +ATOM 24 CB PRO 12 16.309 -6.713 2.462 0.000 +ATOM 25 CA ASN 13 20.803 -5.864 3.159 0.000 +ATOM 26 CB ASN 13 21.037 -5.550 1.521 0.000 +ATOM 27 CA LEU 14 20.798 -2.138 3.906 0.000 +ATOM 28 CB LEU 14 20.071 -0.346 3.765 0.000 +ATOM 29 CA ASN 15 21.314 -2.633 7.638 0.000 +ATOM 30 CB ASN 15 22.362 -1.388 8.069 0.000 +ATOM 31 CA GLU 16 17.978 -4.374 8.170 0.000 +ATOM 32 CB GLU 16 17.423 -5.974 6.683 0.000 +ATOM 33 CA GLU 17 17.475 -1.962 11.063 0.000 +ATOM 34 CB GLU 17 18.698 -2.021 12.956 0.000 +ATOM 35 CA GLN 18 18.244 0.852 8.627 0.000 +ATOM 36 CB GLN 18 18.993 2.664 7.544 0.000 +ATOM 37 CA ARG 19 15.982 -0.937 6.153 0.000 +ATOM 38 CB ARG 19 14.661 -3.179 4.620 0.000 +ATOM 39 CA ASN 20 13.512 -1.308 9.016 0.000 +ATOM 40 CB ASN 20 13.688 -2.905 9.521 0.000 +ATOM 41 CA GLY 21 14.220 2.347 9.781 0.000 +ATOM 42 CA PHE 22 13.833 2.952 6.049 0.000 +ATOM 43 CB PHE 22 14.975 1.749 4.457 0.000 +ATOM 44 CA ILE 23 10.788 0.686 6.224 0.000 +ATOM 45 CB ILE 23 10.693 -1.083 6.355 0.000 +ATOM 46 CA GLN 24 9.738 2.774 9.220 0.000 +ATOM 47 CB GLN 24 10.489 1.249 10.678 0.000 +ATOM 48 CA SER 25 10.756 5.854 7.240 0.000 +ATOM 49 CB SER 25 11.790 5.721 6.756 0.000 +ATOM 50 CA LEU 26 9.074 4.185 4.269 0.000 +ATOM 51 CB LEU 26 8.856 2.749 2.984 0.000 +ATOM 52 CA LYS 27 6.092 3.539 6.534 0.000 +ATOM 53 CB LYS 27 6.248 1.018 6.811 0.000 +ATOM 54 CA ASP 28 6.441 7.080 7.866 0.000 +ATOM 55 CB ASP 28 7.101 6.947 9.437 0.000 +ATOM 56 CA ASP 29 7.072 8.309 4.326 0.000 +ATOM 57 CB ASP 29 8.614 7.713 3.893 0.000 +ATOM 58 CA PRO 30 4.688 5.880 2.637 0.000 +ATOM 59 CB PRO 30 4.566 5.739 3.969 0.000 +ATOM 60 CA SER 31 3.802 8.554 0.086 0.000 +ATOM 61 CB SER 31 3.526 9.571 0.548 0.000 +ATOM 62 CA GLN 32 7.485 9.246 -0.545 0.000 +ATOM 63 CB GLN 32 9.511 8.349 -0.875 0.000 +ATOM 64 CA SER 33 8.311 5.542 -0.738 0.000 +ATOM 65 CB SER 33 7.501 4.793 -1.061 0.000 +ATOM 66 CA ALA 34 9.939 6.095 -4.126 0.000 +ATOM 67 CB ALA 34 9.582 6.290 -4.748 0.000 +ATOM 68 CA ASN 35 11.713 9.168 -2.766 0.000 +ATOM 69 CB ASN 35 11.288 10.294 -3.944 0.000 +ATOM 70 CA LEU 36 12.617 7.061 0.265 0.000 +ATOM 71 CB LEU 36 12.909 6.447 2.081 0.000 +ATOM 72 CA LEU 37 13.389 4.245 -2.167 0.000 +ATOM 73 CB LEU 37 11.988 2.925 -1.931 0.000 +ATOM 74 CA ALA 38 15.464 6.876 -3.959 0.000 +ATOM 75 CB ALA 38 15.190 7.491 -4.273 0.000 +ATOM 76 CA GLU 39 16.803 7.796 -0.524 0.000 +ATOM 77 CB GLU 39 16.828 9.158 1.272 0.000 +ATOM 78 CA ALA 40 17.108 4.045 0.000 0.000 +ATOM 79 CB ALA 40 16.552 3.553 -0.026 0.000 +ATOM 80 CA LYS 41 18.892 3.968 -3.354 0.000 +ATOM 81 CB LYS 41 17.060 2.893 -4.748 0.000 +ATOM 82 CA LYS 42 20.772 7.059 -2.192 0.000 +ATOM 83 CB LYS 42 21.019 9.305 -1.030 0.000 +ATOM 84 CA LEU 43 21.173 5.352 1.179 0.000 +ATOM 85 CB LEU 43 19.973 5.544 2.690 0.000 +ATOM 86 CA ASN 44 22.077 2.221 -0.776 0.000 +ATOM 87 CB ASN 44 20.513 1.601 -0.683 0.000 +ATOM 88 CA ASP 45 24.512 4.458 -2.648 0.000 +ATOM 89 CB ASP 45 23.629 5.858 -3.073 0.000 +ATOM 90 CA ALA 46 25.725 5.965 0.623 0.000 +ATOM 91 CB ALA 46 25.285 6.115 1.202 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 25 24 +CONECT 25 27 26 +CONECT 27 29 28 +CONECT 29 31 30 +CONECT 31 33 32 +CONECT 33 35 34 +CONECT 35 37 36 +CONECT 37 39 38 +CONECT 39 41 40 +CONECT 41 42 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 91 +ENDMDL