HETATM 1 O12 QUA A 0 1.332 -1.135 -0.297 1.00 1.00 O HETATM 2 C11 QUA A 0 0.174 -1.194 0.113 1.00 1.00 C HETATM 3 C2 QUA A 0 -0.974 -1.640 -0.738 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.231 -1.633 -0.219 1.00 1.00 N HETATM 5 C3 QUA A 0 -0.680 -2.048 -2.031 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.226 -2.055 -1.047 1.00 1.00 C HETATM 7 C4 QUA A 0 -1.719 -2.477 -2.858 1.00 1.00 C HETATM 8 C8 QUA A 0 -4.628 -2.039 -0.446 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.028 -2.480 -2.352 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.236 -0.756 -0.639 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.537 -3.131 -1.078 1.00 1.00 C HETATM 12 C13 QUA A 0 -1.415 -2.934 -4.284 1.00 1.00 C HETATM 13 O15 QUA A 0 -0.181 -2.374 -4.753 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.187 -2.916 -3.148 1.00 1.00 C HETATM 15 C14 QUA A 0 -1.329 -4.452 -4.337 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.325 -3.211 -2.594 1.00 1.00 C HETATM 17 HC3 QUA A 0 0.338 -2.035 -2.393 1.00 1.00 H HETATM 18 HC8 QUA A 0 -4.563 -2.226 0.615 1.00 1.00 H HETATM 19 H16 QUA A 0 -6.061 -0.862 -1.119 1.00 1.00 H HETATM 20 HC71 QUA A 0 -6.567 -2.891 -0.868 1.00 1.00 H HETATM 21 H13 QUA A 0 -2.208 -2.616 -4.943 1.00 1.00 H HETATM 22 H15 QUA A 0 0.554 -2.863 -4.376 1.00 1.00 H HETATM 23 HC5 QUA A 0 -4.094 -2.990 -4.220 1.00 1.00 H HETATM 24 H141 QUA A 0 -2.273 -4.878 -4.031 1.00 1.00 H HETATM 25 H142 QUA A 0 -0.549 -4.792 -3.673 1.00 1.00 H HETATM 26 H143 QUA A 0 -1.104 -4.765 -5.347 1.00 1.00 H HETATM 27 HC6 QUA A 0 -6.147 -3.525 -3.221 1.00 1.00 H ATOM 28 N ILE A 1 -5.244 -4.493 -0.536 1.00 1.00 N ATOM 29 CA ILE A 1 -5.610 -4.650 0.902 1.00 1.00 C ATOM 30 C ILE A 1 -4.386 -4.998 1.744 1.00 1.00 C ATOM 31 O ILE A 1 -4.299 -4.630 2.915 1.00 1.00 O ATOM 32 CB ILE A 1 -6.683 -5.742 1.092 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.314 -7.000 0.298 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.048 -5.217 0.667 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.148 -8.212 0.656 1.00 1.00 C ATOM 36 H ILE A 1 -4.290 -4.687 -0.649 1.00 1.00 H ATOM 37 HA ILE A 1 -6.017 -3.709 1.249 1.00 1.00 H ATOM 38 HB ILE A 1 -6.732 -5.988 2.143 1.00 1.00 H ATOM 39 HG12 ILE A 1 -6.452 -6.806 -0.754 1.00 1.00 H ATOM 40 HG13 ILE A 1 -5.279 -7.246 0.481 1.00 1.00 H ATOM 41 HG21 ILE A 1 -8.276 -4.315 1.217 1.00 1.00 H ATOM 42 HG22 ILE A 1 -8.802 -5.963 0.871 1.00 1.00 H ATOM 43 HG23 ILE A 1 -8.036 -4.998 -0.392 1.00 1.00 H ATOM 44 HD11 ILE A 1 -8.174 -8.043 0.363 1.00 1.00 H ATOM 45 HD12 ILE A 1 -7.102 -8.378 1.723 1.00 1.00 H ATOM 46 HD13 ILE A 1 -6.765 -9.079 0.139 1.00 1.00 H ATOM 47 N ALA A 2 -3.443 -5.711 1.133 1.00 1.00 N ATOM 48 CA ALA A 2 -2.206 -6.090 1.808 1.00 1.00 C ATOM 49 C ALA A 2 -1.056 -6.199 0.812 1.00 1.00 C ATOM 50 O ALA A 2 -1.051 -7.082 -0.045 1.00 1.00 O ATOM 51 CB ALA A 2 -2.388 -7.403 2.553 1.00 1.00 C ATOM 52 H ALA A 2 -3.584 -5.991 0.205 1.00 1.00 H ATOM 53 HA ALA A 2 -1.970 -5.321 2.530 1.00 1.00 H ATOM 54 HB1 ALA A 2 -1.468 -7.662 3.056 1.00 1.00 H ATOM 55 HB2 ALA A 2 -2.646 -8.183 1.850 1.00 1.00 H ATOM 56 HB3 ALA A 2 -3.179 -7.298 3.281 1.00 1.00 H HETATM 57 N DHA A 3 -0.084 -5.291 0.943 1.00 1.00 N HETATM 58 CA DHA A 3 1.103 -5.145 0.079 1.00 1.00 C HETATM 59 CB DHA A 3 1.386 -5.881 -0.987 1.00 1.00 C HETATM 60 C DHA A 3 1.986 -4.073 0.508 1.00 1.00 C HETATM 61 O DHA A 3 1.655 -3.438 1.510 1.00 1.00 O HETATM 62 H DHA A 3 -0.173 -4.663 1.690 1.00 1.00 H HETATM 63 HB1 DHA A 3 0.720 -6.671 -1.294 1.00 1.00 H HETATM 64 HB2 DHA A 3 2.286 -5.687 -1.551 1.00 1.00 H ATOM 65 N ALA A 4 3.094 -3.812 -0.186 1.00 1.00 N ATOM 66 CA ALA A 4 3.988 -2.714 0.173 1.00 1.00 C ATOM 67 C ALA A 4 4.176 -1.755 -0.999 1.00 1.00 C ATOM 68 O ALA A 4 4.464 -2.182 -2.118 1.00 1.00 O ATOM 69 CB ALA A 4 5.333 -3.260 0.630 1.00 1.00 C ATOM 70 H ALA A 4 3.314 -4.371 -0.959 1.00 1.00 H ATOM 71 HA ALA A 4 3.545 -2.175 0.998 1.00 1.00 H ATOM 72 HB1 ALA A 4 5.957 -2.445 0.964 1.00 1.00 H ATOM 73 HB2 ALA A 4 5.813 -3.768 -0.192 1.00 1.00 H ATOM 74 HB3 ALA A 4 5.182 -3.954 1.445 1.00 1.00 H ATOM 75 N SER A 5 4.010 -0.457 -0.731 1.00 1.00 N ATOM 76 CA SER A 5 4.171 0.592 -1.802 1.00 1.00 C ATOM 77 C SER A 5 3.136 0.478 -2.824 1.00 1.00 C ATOM 78 CB SER A 5 5.607 0.551 -2.400 1.00 1.00 C ATOM 79 H SER A 5 3.778 -0.187 0.182 1.00 1.00 H ATOM 80 HB2 SER A 5 5.739 -0.354 -2.972 1.00 1.00 H ATOM 81 HB3 SER A 5 5.756 1.408 -3.039 1.00 1.00 H HETATM 82 N BB9 A 6 1.945 0.988 -2.786 1.00 1.00 N HETATM 83 CA BB9 A 6 1.224 0.699 -3.892 1.00 1.00 C HETATM 84 C BB9 A 6 -0.137 1.152 -4.094 1.00 1.00 C HETATM 85 O BB9 A 6 -0.815 0.904 -5.092 1.00 1.00 O HETATM 86 CB BB9 A 6 1.917 -0.094 -4.853 1.00 1.00 C HETATM 87 SG BB9 A 6 3.460 -0.417 -4.263 1.00 1.00 S HETATM 88 HB BB9 A 6 1.521 -0.430 -5.799 1.00 1.00 H ATOM 89 N THR A 7 -0.592 1.879 -3.074 1.00 1.00 N ATOM 90 CA THR A 7 -1.947 2.425 -3.062 1.00 1.00 C ATOM 91 C THR A 7 -1.941 3.914 -2.723 1.00 1.00 C ATOM 92 O THR A 7 -0.926 4.455 -2.282 1.00 1.00 O ATOM 93 CB THR A 7 -2.846 1.675 -2.058 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.142 2.282 -2.009 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.231 1.670 -0.665 1.00 1.00 C ATOM 96 H THR A 7 -0.001 2.052 -2.311 1.00 1.00 H ATOM 97 HA THR A 7 -2.366 2.298 -4.049 1.00 1.00 H ATOM 98 HB THR A 7 -2.951 0.651 -2.389 1.00 1.00 H ATOM 99 HG1 THR A 7 -4.782 1.647 -1.678 1.00 1.00 H ATOM 100 HG21 THR A 7 -2.216 2.676 -0.273 1.00 1.00 H ATOM 101 HG22 THR A 7 -1.220 1.291 -0.719 1.00 1.00 H ATOM 102 HG23 THR A 7 -2.817 1.038 -0.014 1.00 1.00 H HETATM 103 N DBU A 8 -3.079 4.570 -2.930 1.00 1.00 N HETATM 104 CA DBU A 8 -3.277 6.010 -2.723 1.00 1.00 C HETATM 105 CB DBU A 8 -2.988 6.941 -3.626 1.00 1.00 C HETATM 106 CG DBU A 8 -2.405 6.615 -5.008 1.00 1.00 C HETATM 107 C DBU A 8 -3.839 6.395 -1.406 1.00 1.00 C HETATM 108 H DBU A 8 -3.844 4.045 -3.244 1.00 1.00 H HETATM 109 HB DBU A 8 -3.170 7.976 -3.379 1.00 1.00 H HETATM 110 HG1 DBU A 8 -1.462 6.103 -4.889 1.00 1.00 H HETATM 111 HG2 DBU A 8 -2.251 7.531 -5.560 1.00 1.00 H HETATM 112 HG3 DBU A 8 -3.093 5.982 -5.548 1.00 1.00 H HETATM 113 N BB9 A 9 -4.150 5.543 -0.484 1.00 1.00 N HETATM 114 CA BB9 A 9 -4.641 6.157 0.618 1.00 1.00 C HETATM 115 C BB9 A 9 -5.068 5.445 1.805 1.00 1.00 C HETATM 116 O BB9 A 9 -5.516 5.985 2.817 1.00 1.00 O HETATM 117 CB BB9 A 9 -4.703 7.583 0.518 1.00 1.00 C HETATM 118 SG BB9 A 9 -4.124 8.041 -0.996 1.00 1.00 S HETATM 119 HB BB9 A 9 -5.063 8.254 1.285 1.00 1.00 H HETATM 120 N TS9 A 10 -4.930 4.127 1.695 1.00 1.00 N HETATM 121 CA TS9 A 10 -5.270 3.227 2.793 1.00 1.00 C HETATM 122 C TS9 A 10 -4.047 3.029 3.690 1.00 1.00 C HETATM 123 CB TS9 A 10 -5.813 1.859 2.248 1.00 1.00 C HETATM 124 OG3 TS9 A 10 -4.834 1.274 1.408 1.00 1.00 O HETATM 125 CG2 TS9 A 10 -6.132 0.926 3.374 1.00 1.00 C HETATM 126 CG1 TS9 A 10 -7.098 2.168 1.405 1.00 1.00 C HETATM 127 OD2 TS9 A 10 -8.091 2.614 2.337 1.00 1.00 O HETATM 128 CD1 TS9 A 10 -7.651 0.999 0.600 1.00 1.00 C HETATM 129 H TS9 A 10 -4.594 3.751 0.855 1.00 1.00 H HETATM 130 HA TS9 A 10 -6.051 3.704 3.369 1.00 1.00 H HETATM 131 HG3 TS9 A 10 -3.995 1.723 1.532 1.00 1.00 H HETATM 132 HG21 TS9 A 10 -6.629 0.050 2.988 1.00 1.00 H HETATM 133 HG22 TS9 A 10 -6.778 1.424 4.082 1.00 1.00 H HETATM 134 HG23 TS9 A 10 -5.219 0.630 3.868 1.00 1.00 H HETATM 135 HG1 TS9 A 10 -6.886 2.972 0.717 1.00 1.00 H HETATM 136 HD2 TS9 A 10 -8.564 3.363 1.968 1.00 1.00 H HETATM 137 HD11 TS9 A 10 -8.596 1.281 0.160 1.00 1.00 H HETATM 138 HD12 TS9 A 10 -7.797 0.148 1.249 1.00 1.00 H HETATM 139 HD13 TS9 A 10 -6.955 0.739 -0.182 1.00 1.00 H HETATM 140 N BB9 A 11 -2.919 2.513 3.314 1.00 1.00 N HETATM 141 CA BB9 A 11 -2.025 2.468 4.329 1.00 1.00 C HETATM 142 C BB9 A 11 -0.682 1.939 4.191 1.00 1.00 C HETATM 143 O BB9 A 11 0.143 1.893 5.104 1.00 1.00 O HETATM 144 CB BB9 A 11 -2.515 2.989 5.568 1.00 1.00 C HETATM 145 SG BB9 A 11 -4.102 3.506 5.341 1.00 1.00 S HETATM 146 HB BB9 A 11 -1.961 3.042 6.493 1.00 1.00 H ATOM 147 N THR A 12 -0.419 1.499 2.961 1.00 1.00 N ATOM 148 CA THR A 12 0.887 0.946 2.609 1.00 1.00 C ATOM 149 C THR A 12 1.459 1.665 1.389 1.00 1.00 C ATOM 150 CB THR A 12 0.809 -0.576 2.365 1.00 1.00 C ATOM 151 OG1 THR A 12 -0.224 -0.885 1.346 1.00 1.00 O ATOM 152 CG2 THR A 12 0.402 -1.315 3.628 1.00 1.00 C ATOM 153 H THR A 12 -1.120 1.546 2.276 1.00 1.00 H ATOM 154 HA THR A 12 1.547 1.107 3.447 1.00 1.00 H ATOM 155 HB THR A 12 1.776 -0.940 2.043 1.00 1.00 H ATOM 156 HG21 THR A 12 0.360 -2.376 3.426 1.00 1.00 H ATOM 157 HG22 THR A 12 -0.570 -0.971 3.949 1.00 1.00 H ATOM 158 HG23 THR A 12 1.127 -1.125 4.405 1.00 1.00 H HETATM 159 N BB9 A 13 2.574 1.363 0.808 1.00 1.00 N HETATM 160 CA BB9 A 13 2.827 2.171 -0.245 1.00 1.00 C HETATM 161 C BB9 A 13 4.086 1.965 -1.041 1.00 1.00 C HETATM 162 CB BB9 A 13 1.823 3.163 -0.479 1.00 1.00 C HETATM 163 SG BB9 A 13 0.614 2.986 0.682 1.00 1.00 S HETATM 164 HB BB9 A 13 1.837 3.901 -1.267 1.00 1.00 H HETATM 165 HC BB9 A 13 4.152 2.755 -1.775 1.00 1.00 H HETATM 166 N MH6 A 14 5.161 2.123 -0.046 1.00 1.00 N HETATM 167 CA MH6 A 14 6.274 1.492 -0.197 1.00 1.00 C HETATM 168 C MH6 A 14 7.287 1.721 0.857 1.00 1.00 C HETATM 169 CB MH6 A 14 6.647 0.578 -1.286 1.00 1.00 C HETATM 170 HB2 MH6 A 14 6.751 -0.419 -0.890 1.00 1.00 H HETATM 171 HB3 MH6 A 14 7.591 0.889 -1.710 1.00 1.00 H HETATM 172 N BB9 A 15 8.447 1.154 0.869 1.00 1.00 N HETATM 173 CA BB9 A 15 9.177 1.536 1.941 1.00 1.00 C HETATM 174 C BB9 A 15 10.517 1.051 2.202 1.00 1.00 C HETATM 175 O BB9 A 15 11.203 1.392 3.165 1.00 1.00 O HETATM 176 CB BB9 A 15 8.513 2.464 2.805 1.00 1.00 C HETATM 177 SG BB9 A 15 6.983 2.784 2.173 1.00 1.00 S HETATM 178 HB BB9 A 15 8.923 2.889 3.710 1.00 1.00 H HETATM 179 N DHA A 16 10.929 0.180 1.278 1.00 1.00 N HETATM 180 CA DHA A 16 12.233 -0.509 1.239 1.00 1.00 C HETATM 181 CB DHA A 16 13.231 -0.326 2.096 1.00 1.00 C HETATM 182 C DHA A 16 12.333 -1.451 0.130 1.00 1.00 C HETATM 183 O DHA A 16 11.355 -1.552 -0.609 1.00 1.00 O HETATM 184 H DHA A 16 10.297 -0.022 0.558 1.00 1.00 H HETATM 185 HB1 DHA A 16 13.126 0.377 2.907 1.00 1.00 H HETATM 186 HB2 DHA A 16 14.150 -0.878 1.987 1.00 1.00 H HETATM 187 N NH2 A 17 13.444 -2.162 -0.053 1.00 1.00 N HETATM 188 HN1 NH2 A 17 13.491 -2.790 -0.804 1.00 1.00 H HETATM 189 HN2 NH2 A 17 14.198 -2.051 0.558 1.00 1.00 H TER 190 NH2 A 17