HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND MOLECULE: Thiopeptin Ba.cdx SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 12.167 -6.038 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.107 -7.577 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.410 -8.398 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 14.773 -7.680 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 14.833 -6.142 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 13.530 -5.320 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.462 -9.711 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 10.571 -7.469 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 18.090 -13.470 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 16.626 -12.532 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 16.846 -11.008 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.181 -10.566 0.000 0.00 0.00 C+0 HETATM 13 S UNK 0 12.599 -12.048 0.000 0.00 0.00 S+0 HETATM 14 C UNK 0 14.137 -12.109 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 14.671 -10.665 0.000 0.00 0.00 N+0 HETATM 16 N UNK 0 14.710 -14.391 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 15.092 -15.979 0.000 0.00 0.00 C+0 HETATM 18 S UNK 0 16.490 -16.496 0.000 0.00 0.00 S+0 HETATM 19 S UNK 0 9.211 -6.747 0.000 0.00 0.00 S+0 HETATM 20 C UNK 0 8.104 -7.817 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.779 -9.201 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 10.304 -8.986 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 7.891 -10.506 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.956 -11.327 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 3.693 -10.487 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.929 -12.846 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 2.403 -11.275 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 6.263 -13.614 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 3.573 -15.211 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 2.243 -15.988 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4.910 -15.975 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 5.079 -17.506 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 6.587 -17.818 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 7.350 -16.481 0.000 0.00 0.00 C+0 HETATM 35 S UNK 0 6.314 -15.342 0.000 0.00 0.00 S+0 HETATM 36 C UNK 0 7.816 -18.702 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 7.724 -20.329 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 10.734 -18.857 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 12.087 -18.265 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 10.592 -20.390 0.000 0.00 0.00 C+0 HETATM 41 S UNK 0 13.337 -19.165 0.000 0.00 0.00 S+0 HETATM 42 C UNK 0 14.579 -18.254 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 14.097 -16.792 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 12.557 -16.798 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 10.449 -21.923 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 12.125 -20.533 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 11.705 -22.814 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 3.630 -8.780 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 27.818 -11.749 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 29.323 -10.892 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 30.650 -11.674 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 26.618 -10.892 0.000 0.00 0.00 C+0 HETATM 53 N UNK 0 26.618 -9.178 0.000 0.00 0.00 N+0 HETATM 54 O UNK 0 25.249 -11.597 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 25.189 -8.321 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 23.760 -9.178 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 23.760 -10.718 0.000 0.00 0.00 O+0 HETATM 58 N UNK 0 22.331 -8.321 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 20.902 -9.178 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 20.902 -10.718 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 19.473 -8.321 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 19.473 -6.781 0.000 0.00 0.00 O+0 HETATM 63 N UNK 0 18.044 -9.178 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 16.339 -8.376 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 15.663 -6.924 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 16.403 -5.574 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 25.189 -6.781 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 15.248 -9.463 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 15.927 -2.362 0.000 0.00 0.00 C+0 HETATM 70 S UNK 0 14.891 -3.501 0.000 0.00 0.00 S+0 HETATM 71 C UNK 0 15.654 -4.839 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 17.162 -4.526 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 17.330 -2.995 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 19.998 -3.009 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 21.335 -2.245 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 21.343 -0.705 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 22.665 -3.022 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 24.003 -2.259 0.000 0.00 0.00 N+0 HETATM 79 O UNK 0 22.657 -4.562 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 25.332 -3.035 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 25.325 -4.575 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 26.670 -2.272 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 28.000 -3.049 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 18.668 -2.232 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 18.676 -0.692 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 23.420 -13.702 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 23.353 -15.240 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 24.652 -16.068 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 26.017 -15.356 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 26.084 -13.818 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 24.785 -12.991 0.000 0.00 0.00 C+0 HETATM 92 N UNK 0 22.121 -12.874 0.000 0.00 0.00 N+0 HETATM 93 C UNK 0 20.755 -13.586 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 20.688 -15.124 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 21.987 -15.952 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 21.920 -17.490 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 20.554 -18.201 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 23.219 -18.317 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 19.456 -12.758 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 24.257 -11.607 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 19.523 -11.220 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 9.058 -20.247 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 9.049 -22.566 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 0.905 -15.225 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 8.502 -11.919 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 29.341 -9.352 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 26.677 -0.732 0.000 0.00 0.00 O+0 HETATM 108 N UNK 0 13.689 -6.864 0.000 0.00 0.00 N+0 HETATM 109 N UNK 0 6.210 -10.238 0.000 0.00 0.00 N+0 HETATM 110 N UNK 0 3.565 -13.672 0.000 0.00 0.00 N+0 HETATM 111 N UNK 0 9.311 -17.886 0.000 0.00 0.00 N+0 HETATM 112 C UNK 0 15.281 -12.923 0.000 0.00 0.00 C+0 HETATM 113 N UNK 0 27.587 -13.278 0.000 0.00 0.00 N+0 CONECT 1 2 6 CONECT 2 1 3 8 108 CONECT 3 2 4 7 CONECT 4 3 5 CONECT 5 6 71 4 CONECT 6 5 1 CONECT 7 3 12 15 CONECT 8 2 19 22 CONECT 9 10 99 CONECT 10 9 11 112 CONECT 11 10 CONECT 12 7 13 CONECT 13 12 14 CONECT 14 13 15 112 CONECT 15 14 7 CONECT 16 17 112 CONECT 17 16 18 43 CONECT 18 17 CONECT 19 8 20 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 8 CONECT 23 21 105 109 CONECT 24 25 26 109 CONECT 25 24 27 48 CONECT 26 24 28 110 CONECT 27 25 CONECT 28 26 CONECT 29 30 31 110 CONECT 30 29 104 CONECT 31 29 32 35 CONECT 32 31 33 CONECT 33 32 34 36 CONECT 34 33 35 CONECT 35 34 31 CONECT 36 37 33 111 CONECT 37 36 CONECT 38 39 40 111 CONECT 39 38 41 44 CONECT 40 38 45 46 102 CONECT 41 39 42 CONECT 42 41 43 CONECT 43 42 44 17 CONECT 44 43 39 CONECT 45 40 47 103 CONECT 46 40 CONECT 47 45 CONECT 48 25 CONECT 49 50 52 113 CONECT 50 49 51 106 CONECT 51 50 CONECT 52 49 53 54 CONECT 53 52 55 CONECT 54 52 CONECT 55 53 56 67 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 65 68 CONECT 65 64 66 108 CONECT 66 65 CONECT 67 55 CONECT 68 64 CONECT 69 70 73 CONECT 70 69 71 CONECT 71 70 72 5 CONECT 72 71 73 CONECT 73 72 69 84 CONECT 74 75 84 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 79 CONECT 78 77 80 CONECT 79 77 CONECT 80 78 81 82 CONECT 81 80 CONECT 82 80 83 107 CONECT 83 82 CONECT 84 74 85 73 CONECT 85 84 CONECT 86 87 91 92 CONECT 87 86 88 95 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 113 CONECT 91 90 86 100 CONECT 92 86 93 CONECT 93 92 94 99 CONECT 94 93 95 CONECT 95 94 87 96 CONECT 96 95 98 97 CONECT 97 96 CONECT 98 96 CONECT 99 93 101 9 CONECT 100 91 CONECT 101 99 CONECT 102 40 CONECT 103 45 CONECT 104 30 CONECT 105 23 CONECT 106 50 CONECT 107 82 CONECT 108 2 65 CONECT 109 24 23 CONECT 110 29 26 CONECT 111 38 36 CONECT 112 14 16 10 CONECT 113 49 90 MASTER 0 0 0 0 0 0 0 0 113 0 244 0 END