HETATM 1 O12 QUA A 0 1.317 -1.147 -0.280 1.00 1.00 O HETATM 2 C11 QUA A 0 0.165 -1.212 0.151 1.00 1.00 C HETATM 3 C2 QUA A 0 -0.999 -1.637 -0.686 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.239 -1.673 -0.131 1.00 1.00 N HETATM 5 C3 QUA A 0 -0.741 -1.980 -2.006 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.252 -2.069 -0.946 1.00 1.00 C HETATM 7 C4 QUA A 0 -1.799 -2.384 -2.820 1.00 1.00 C HETATM 8 C8 QUA A 0 -4.633 -2.100 -0.299 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.092 -2.429 -2.274 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.251 -0.814 -0.389 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.561 -3.157 -0.959 1.00 1.00 C HETATM 12 C13 QUA A 0 -1.537 -2.765 -4.276 1.00 1.00 C HETATM 13 O15 QUA A 0 -0.336 -2.151 -4.760 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.269 -2.842 -3.055 1.00 1.00 C HETATM 15 C14 QUA A 0 -1.413 -4.276 -4.402 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.388 -3.171 -2.483 1.00 1.00 C HETATM 17 HC3 QUA A 0 0.266 -1.935 -2.398 1.00 1.00 H HETATM 18 HC8 QUA A 0 -4.529 -2.352 0.746 1.00 1.00 H HETATM 19 H16 QUA A 0 -5.718 -0.625 0.428 1.00 1.00 H HETATM 20 HC71 QUA A 0 -6.584 -2.922 -0.714 1.00 1.00 H HETATM 21 H13 QUA A 0 -2.360 -2.440 -4.891 1.00 1.00 H HETATM 22 H15 QUA A 0 -0.549 -1.314 -5.177 1.00 1.00 H HETATM 23 HC5 QUA A 0 -4.208 -2.871 -4.131 1.00 1.00 H HETATM 24 H141 QUA A 0 -0.573 -4.618 -3.817 1.00 1.00 H HETATM 25 H142 QUA A 0 -1.262 -4.539 -5.438 1.00 1.00 H HETATM 26 H143 QUA A 0 -2.317 -4.743 -4.040 1.00 1.00 H HETATM 27 HC6 QUA A 0 -6.223 -3.465 -3.100 1.00 1.00 H ATOM 28 N ILE A 1 -5.264 -4.541 -0.486 1.00 1.00 N ATOM 29 CA ILE A 1 -5.637 -4.769 0.940 1.00 1.00 C ATOM 30 C ILE A 1 -4.419 -5.165 1.768 1.00 1.00 C ATOM 31 O ILE A 1 -4.383 -4.953 2.980 1.00 1.00 O ATOM 32 CB ILE A 1 -6.720 -5.861 1.071 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.387 -7.054 0.165 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.089 -5.289 0.730 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.233 -8.281 0.435 1.00 1.00 C ATOM 36 H ILE A 1 -4.308 -4.725 -0.603 1.00 1.00 H ATOM 37 HA ILE A 1 -6.040 -3.843 1.332 1.00 1.00 H ATOM 38 HB ILE A 1 -6.742 -6.194 2.098 1.00 1.00 H ATOM 39 HG12 ILE A 1 -6.540 -6.768 -0.864 1.00 1.00 H ATOM 40 HG13 ILE A 1 -5.351 -7.327 0.307 1.00 1.00 H ATOM 41 HG21 ILE A 1 -8.101 -4.971 -0.302 1.00 1.00 H ATOM 42 HG22 ILE A 1 -8.295 -4.444 1.370 1.00 1.00 H ATOM 43 HG23 ILE A 1 -8.846 -6.046 0.882 1.00 1.00 H ATOM 44 HD11 ILE A 1 -6.936 -9.077 -0.233 1.00 1.00 H ATOM 45 HD12 ILE A 1 -8.274 -8.047 0.272 1.00 1.00 H ATOM 46 HD13 ILE A 1 -7.092 -8.599 1.458 1.00 1.00 H ATOM 47 N ALA A 2 -3.422 -5.742 1.101 1.00 1.00 N ATOM 48 CA ALA A 2 -2.186 -6.150 1.763 1.00 1.00 C ATOM 49 C ALA A 2 -1.035 -6.237 0.764 1.00 1.00 C ATOM 50 O ALA A 2 -1.018 -7.117 -0.096 1.00 1.00 O ATOM 51 CB ALA A 2 -2.382 -7.485 2.465 1.00 1.00 C ATOM 52 H ALA A 2 -3.521 -5.900 0.138 1.00 1.00 H ATOM 53 HA ALA A 2 -1.947 -5.407 2.509 1.00 1.00 H ATOM 54 HB1 ALA A 2 -1.470 -7.761 2.974 1.00 1.00 H ATOM 55 HB2 ALA A 2 -2.632 -8.243 1.737 1.00 1.00 H ATOM 56 HB3 ALA A 2 -3.184 -7.399 3.184 1.00 1.00 H HETATM 57 N DHA A 3 -0.076 -5.316 0.898 1.00 1.00 N HETATM 58 CA DHA A 3 1.109 -5.149 0.035 1.00 1.00 C HETATM 59 CB DHA A 3 1.389 -5.860 -1.049 1.00 1.00 C HETATM 60 C DHA A 3 1.994 -4.087 0.485 1.00 1.00 C HETATM 61 O DHA A 3 1.666 -3.475 1.501 1.00 1.00 O HETATM 62 H DHA A 3 -0.173 -4.693 1.648 1.00 1.00 H HETATM 63 HB1 DHA A 3 0.723 -6.643 -1.373 1.00 1.00 H HETATM 64 HB2 DHA A 3 2.288 -5.654 -1.611 1.00 1.00 H ATOM 65 N ALA A 4 3.099 -3.812 -0.206 1.00 1.00 N ATOM 66 CA ALA A 4 3.984 -2.710 0.164 1.00 1.00 C ATOM 67 C ALA A 4 4.173 -1.748 -1.005 1.00 1.00 C ATOM 68 O ALA A 4 4.454 -2.172 -2.126 1.00 1.00 O ATOM 69 CB ALA A 4 5.331 -3.247 0.630 1.00 1.00 C ATOM 70 H ALA A 4 3.327 -4.364 -0.982 1.00 1.00 H ATOM 71 HA ALA A 4 3.533 -2.176 0.986 1.00 1.00 H ATOM 72 HB1 ALA A 4 5.809 -3.773 -0.184 1.00 1.00 H ATOM 73 HB2 ALA A 4 5.182 -3.924 1.457 1.00 1.00 H ATOM 74 HB3 ALA A 4 5.956 -2.425 0.944 1.00 1.00 H ATOM 75 N SER A 5 4.015 -0.451 -0.732 1.00 1.00 N ATOM 76 CA SER A 5 4.179 0.599 -1.801 1.00 1.00 C ATOM 77 C SER A 5 3.148 0.489 -2.828 1.00 1.00 C ATOM 78 CB SER A 5 5.618 0.559 -2.389 1.00 1.00 C ATOM 79 H SER A 5 3.786 -0.182 0.182 1.00 1.00 H ATOM 80 HB2 SER A 5 5.756 -0.347 -2.959 1.00 1.00 H ATOM 81 HB3 SER A 5 5.771 1.415 -3.031 1.00 1.00 H HETATM 82 N BB9 A 6 1.951 0.982 -2.782 1.00 1.00 N HETATM 83 CA BB9 A 6 1.235 0.707 -3.893 1.00 1.00 C HETATM 84 C BB9 A 6 -0.132 1.151 -4.083 1.00 1.00 C HETATM 85 O BB9 A 6 -0.814 0.906 -5.079 1.00 1.00 O HETATM 86 CB BB9 A 6 1.938 -0.059 -4.870 1.00 1.00 C HETATM 87 SG BB9 A 6 3.485 -0.374 -4.283 1.00 1.00 S HETATM 88 HB BB9 A 6 1.545 -0.382 -5.822 1.00 1.00 H ATOM 89 N THR A 7 -0.583 1.869 -3.057 1.00 1.00 N ATOM 90 CA THR A 7 -1.934 2.421 -3.038 1.00 1.00 C ATOM 91 C THR A 7 -1.920 3.894 -2.635 1.00 1.00 C ATOM 92 O THR A 7 -0.975 4.366 -2.003 1.00 1.00 O ATOM 93 CB THR A 7 -2.850 1.637 -2.075 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.144 2.249 -2.019 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.252 1.572 -0.677 1.00 1.00 C ATOM 96 H THR A 7 0.010 2.032 -2.293 1.00 1.00 H ATOM 97 HA THR A 7 -2.342 2.339 -4.035 1.00 1.00 H ATOM 98 HB THR A 7 -2.957 0.629 -2.450 1.00 1.00 H ATOM 99 HG1 THR A 7 -4.663 1.974 -2.778 1.00 1.00 H ATOM 100 HG21 THR A 7 -1.230 1.233 -0.737 1.00 1.00 H ATOM 101 HG22 THR A 7 -2.824 0.884 -0.073 1.00 1.00 H ATOM 102 HG23 THR A 7 -2.279 2.554 -0.227 1.00 1.00 H HETATM 103 N DBU A 8 -2.972 4.615 -3.005 1.00 1.00 N HETATM 104 CA DBU A 8 -3.141 6.051 -2.762 1.00 1.00 C HETATM 105 CB DBU A 8 -2.798 7.002 -3.627 1.00 1.00 C HETATM 106 CG DBU A 8 -2.179 6.700 -5.000 1.00 1.00 C HETATM 107 C DBU A 8 -3.734 6.411 -1.452 1.00 1.00 C HETATM 108 H DBU A 8 -3.690 4.145 -3.480 1.00 1.00 H HETATM 109 HB DBU A 8 -2.962 8.032 -3.355 1.00 1.00 H HETATM 110 HG1 DBU A 8 -1.257 6.153 -4.867 1.00 1.00 H HETATM 111 HG2 DBU A 8 -1.974 7.628 -5.513 1.00 1.00 H HETATM 112 HG3 DBU A 8 -2.867 6.110 -5.585 1.00 1.00 H HETATM 113 N BB9 A 9 -4.073 5.544 -0.552 1.00 1.00 N HETATM 114 CA BB9 A 9 -4.587 6.143 0.549 1.00 1.00 C HETATM 115 C BB9 A 9 -5.048 5.416 1.717 1.00 1.00 C HETATM 116 O BB9 A 9 -5.520 5.946 2.725 1.00 1.00 O HETATM 117 CB BB9 A 9 -4.639 7.571 0.472 1.00 1.00 C HETATM 118 SG BB9 A 9 -4.021 8.052 -1.018 1.00 1.00 S HETATM 119 HB BB9 A 9 -5.013 8.230 1.241 1.00 1.00 H HETATM 120 N TS9 A 10 -4.911 4.097 1.599 1.00 1.00 N HETATM 121 CA TS9 A 10 -5.261 3.192 2.691 1.00 1.00 C HETATM 122 C TS9 A 10 -4.051 3.011 3.610 1.00 1.00 C HETATM 123 CB TS9 A 10 -5.770 1.814 2.134 1.00 1.00 C HETATM 124 OG3 TS9 A 10 -4.791 1.274 1.267 1.00 1.00 O HETATM 125 CG2 TS9 A 10 -6.036 0.851 3.252 1.00 1.00 C HETATM 126 CG1 TS9 A 10 -7.082 2.092 1.324 1.00 1.00 C HETATM 127 OD2 TS9 A 10 -8.094 2.398 2.291 1.00 1.00 O HETATM 128 CD1 TS9 A 10 -7.559 0.946 0.440 1.00 1.00 C HETATM 129 H TS9 A 10 -4.569 3.725 0.759 1.00 1.00 H HETATM 130 HA TS9 A 10 -6.060 3.654 3.252 1.00 1.00 H HETATM 131 HG3 TS9 A 10 -3.919 1.560 1.550 1.00 1.00 H HETATM 132 HG21 TS9 A 10 -6.522 -0.029 2.860 1.00 1.00 H HETATM 133 HG22 TS9 A 10 -6.674 1.319 3.987 1.00 1.00 H HETATM 134 HG23 TS9 A 10 -5.102 0.567 3.715 1.00 1.00 H HETATM 135 HG1 TS9 A 10 -6.934 2.957 0.696 1.00 1.00 H HETATM 136 HD2 TS9 A 10 -8.939 2.502 1.848 1.00 1.00 H HETATM 137 HD11 TS9 A 10 -6.937 0.889 -0.441 1.00 1.00 H HETATM 138 HD12 TS9 A 10 -8.584 1.122 0.146 1.00 1.00 H HETATM 139 HD13 TS9 A 10 -7.495 0.017 0.987 1.00 1.00 H HETATM 140 N BB9 A 11 -2.918 2.497 3.259 1.00 1.00 N HETATM 141 CA BB9 A 11 -2.039 2.469 4.287 1.00 1.00 C HETATM 142 C BB9 A 11 -0.692 1.945 4.173 1.00 1.00 C HETATM 143 O BB9 A 11 0.124 1.917 5.094 1.00 1.00 O HETATM 144 CB BB9 A 11 -2.549 3.005 5.511 1.00 1.00 C HETATM 145 SG BB9 A 11 -4.135 3.510 5.255 1.00 1.00 S HETATM 146 HB BB9 A 11 -2.008 3.074 6.443 1.00 1.00 H ATOM 147 N THR A 12 -0.419 1.483 2.954 1.00 1.00 N ATOM 148 CA THR A 12 0.896 0.942 2.616 1.00 1.00 C ATOM 149 C THR A 12 1.461 1.655 1.390 1.00 1.00 C ATOM 150 CB THR A 12 0.837 -0.585 2.389 1.00 1.00 C ATOM 151 OG1 THR A 12 -0.212 -0.917 1.393 1.00 1.00 O ATOM 152 CG2 THR A 12 0.464 -1.317 3.668 1.00 1.00 C ATOM 153 H THR A 12 -1.116 1.509 2.265 1.00 1.00 H ATOM 154 HA THR A 12 1.551 1.123 3.455 1.00 1.00 H ATOM 155 HB THR A 12 1.803 -0.938 2.052 1.00 1.00 H ATOM 156 HG21 THR A 12 0.424 -2.380 3.474 1.00 1.00 H ATOM 157 HG22 THR A 12 -0.502 -0.977 4.010 1.00 1.00 H ATOM 158 HG23 THR A 12 1.206 -1.118 4.427 1.00 1.00 H HETATM 159 N BB9 A 13 2.582 1.365 0.815 1.00 1.00 N HETATM 160 CA BB9 A 13 2.824 2.165 -0.247 1.00 1.00 C HETATM 161 C BB9 A 13 4.086 1.971 -1.037 1.00 1.00 C HETATM 162 CB BB9 A 13 1.807 3.138 -0.494 1.00 1.00 C HETATM 163 SG BB9 A 13 0.598 2.955 0.665 1.00 1.00 S HETATM 164 HB BB9 A 13 1.812 3.868 -1.290 1.00 1.00 H HETATM 165 HC BB9 A 13 4.150 2.763 -1.770 1.00 1.00 H HETATM 166 N MH6 A 14 5.156 2.133 -0.039 1.00 1.00 N HETATM 167 CA MH6 A 14 6.270 1.506 -0.183 1.00 1.00 C HETATM 168 C MH6 A 14 7.275 1.740 0.874 1.00 1.00 C HETATM 169 CB MH6 A 14 6.651 0.591 -1.269 1.00 1.00 C HETATM 170 HB2 MH6 A 14 6.754 -0.406 -0.870 1.00 1.00 H HETATM 171 HB3 MH6 A 14 7.598 0.903 -1.687 1.00 1.00 H HETATM 172 N BB9 A 15 8.437 1.179 0.887 1.00 1.00 N HETATM 173 CA BB9 A 15 9.164 1.561 1.959 1.00 1.00 C HETATM 174 C BB9 A 15 10.506 1.081 2.218 1.00 1.00 C HETATM 175 O BB9 A 15 11.188 1.417 3.184 1.00 1.00 O HETATM 176 CB BB9 A 15 8.495 2.484 2.825 1.00 1.00 C HETATM 177 SG BB9 A 15 6.964 2.798 2.193 1.00 1.00 S HETATM 178 HB BB9 A 15 8.901 2.906 3.732 1.00 1.00 H HETATM 179 N DHA A 16 10.923 0.225 1.281 1.00 1.00 N HETATM 180 CA DHA A 16 12.230 -0.459 1.235 1.00 1.00 C HETATM 181 CB DHA A 16 13.183 -0.368 2.156 1.00 1.00 C HETATM 182 C DHA A 16 12.392 -1.276 0.038 1.00 1.00 C HETATM 183 O DHA A 16 11.452 -1.296 -0.759 1.00 1.00 O HETATM 184 H DHA A 16 10.295 0.037 0.552 1.00 1.00 H HETATM 185 HB1 DHA A 16 13.034 0.244 3.029 1.00 1.00 H HETATM 186 HB2 DHA A 16 14.109 -0.906 2.035 1.00 1.00 H HETATM 187 N NH2 A 17 13.514 -1.962 -0.165 1.00 1.00 N HETATM 188 HN1 NH2 A 17 13.603 -2.505 -0.976 1.00 1.00 H HETATM 189 HN2 NH2 A 17 14.236 -1.917 0.492 1.00 1.00 H TER 190 NH2 A 17