USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 291 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 81 MET CE :methyl 156:sc= -1.08 (180deg=-2.5!) USER MOD Single : A 87 THR OG1 : rot 73:sc= -0.176 USER MOD Single : A 92 SER OG : rot 180:sc= -0.238 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : B 81 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 87 THR OG1 : rot 78:sc= 0.305 USER MOD ----------------------------------------------------------------- ATOM 207 N LEU A 75 -13.772 -2.045 3.115 1.00 0.72 N ATOM 208 CA LEU A 75 -12.680 -2.503 4.021 1.00 0.69 C ATOM 209 C LEU A 75 -11.484 -2.968 3.190 1.00 0.58 C ATOM 210 O LEU A 75 -10.356 -2.611 3.467 1.00 0.50 O ATOM 211 CB LEU A 75 -13.185 -3.661 4.886 1.00 0.82 C ATOM 212 CG LEU A 75 -12.357 -3.747 6.172 1.00 0.88 C ATOM 213 CD1 LEU A 75 -12.649 -5.073 6.877 1.00 0.87 C ATOM 214 CD2 LEU A 75 -10.868 -3.675 5.830 1.00 1.02 C ATOM 0 HA LEU A 75 -12.373 -1.678 4.663 1.00 0.69 H new ATOM 0 HB2 LEU A 75 -14.237 -3.513 5.129 1.00 0.82 H new ATOM 0 HB3 LEU A 75 -13.114 -4.598 4.333 1.00 0.82 H new ATOM 0 HG LEU A 75 -12.620 -2.917 6.827 1.00 0.88 H new ATOM 0 HD11 LEU A 75 -12.061 -5.136 7.792 1.00 0.87 H new ATOM 0 HD12 LEU A 75 -13.709 -5.129 7.123 1.00 0.87 H new ATOM 0 HD13 LEU A 75 -12.385 -5.901 6.219 1.00 0.87 H new ATOM 0 HD21 LEU A 75 -10.281 -3.736 6.746 1.00 1.02 H new ATOM 0 HD22 LEU A 75 -10.605 -4.505 5.174 1.00 1.02 H new ATOM 0 HD23 LEU A 75 -10.656 -2.732 5.325 1.00 1.02 H new ATOM 226 N ILE A 76 -11.708 -3.765 2.182 1.00 0.62 N ATOM 227 CA ILE A 76 -10.559 -4.237 1.363 1.00 0.57 C ATOM 228 C ILE A 76 -9.808 -3.025 0.816 1.00 0.45 C ATOM 229 O ILE A 76 -8.600 -2.936 0.920 1.00 0.38 O ATOM 230 CB ILE A 76 -11.077 -5.085 0.199 1.00 0.69 C ATOM 231 CG1 ILE A 76 -11.700 -6.372 0.744 1.00 0.91 C ATOM 232 CG2 ILE A 76 -9.915 -5.434 -0.733 1.00 0.76 C ATOM 233 CD1 ILE A 76 -12.551 -7.021 -0.346 1.00 1.10 C ATOM 0 H ILE A 76 -12.625 -4.106 1.893 1.00 0.62 H new ATOM 0 HA ILE A 76 -9.890 -4.839 1.978 1.00 0.57 H new ATOM 0 HB ILE A 76 -11.830 -4.524 -0.354 1.00 0.69 H new ATOM 0 HG12 ILE A 76 -10.918 -7.059 1.069 1.00 0.91 H new ATOM 0 HG13 ILE A 76 -12.314 -6.151 1.617 1.00 0.91 H new ATOM 0 HG21 ILE A 76 -10.283 -6.038 -1.562 1.00 0.76 H new ATOM 0 HG22 ILE A 76 -9.471 -4.517 -1.121 1.00 0.76 H new ATOM 0 HG23 ILE A 76 -9.162 -5.996 -0.181 1.00 0.76 H new ATOM 0 HD11 ILE A 76 -12.997 -7.938 0.038 1.00 1.10 H new ATOM 0 HD12 ILE A 76 -13.340 -6.333 -0.649 1.00 1.10 H new ATOM 0 HD13 ILE A 76 -11.924 -7.255 -1.206 1.00 1.10 H new ATOM 245 N ILE A 77 -10.509 -2.075 0.257 1.00 0.44 N ATOM 246 CA ILE A 77 -9.815 -0.865 -0.260 1.00 0.36 C ATOM 247 C ILE A 77 -9.042 -0.214 0.889 1.00 0.28 C ATOM 248 O ILE A 77 -7.885 0.134 0.760 1.00 0.25 O ATOM 249 CB ILE A 77 -10.842 0.127 -0.810 1.00 0.39 C ATOM 250 CG1 ILE A 77 -11.402 -0.400 -2.133 1.00 1.21 C ATOM 251 CG2 ILE A 77 -10.168 1.480 -1.049 1.00 1.18 C ATOM 252 CD1 ILE A 77 -10.317 -0.335 -3.211 1.00 1.58 C ATOM 0 H ILE A 77 -11.522 -2.085 0.138 1.00 0.44 H new ATOM 0 HA ILE A 77 -9.130 -1.147 -1.060 1.00 0.36 H new ATOM 0 HB ILE A 77 -11.653 0.245 -0.091 1.00 0.39 H new ATOM 0 HG12 ILE A 77 -11.746 -1.427 -2.011 1.00 1.21 H new ATOM 0 HG13 ILE A 77 -12.266 0.192 -2.436 1.00 1.21 H new ATOM 0 HG21 ILE A 77 -10.900 2.187 -1.441 1.00 1.18 H new ATOM 0 HG22 ILE A 77 -9.766 1.858 -0.109 1.00 1.18 H new ATOM 0 HG23 ILE A 77 -9.357 1.361 -1.768 1.00 1.18 H new ATOM 0 HD11 ILE A 77 -10.717 -0.711 -4.153 1.00 1.58 H new ATOM 0 HD12 ILE A 77 -9.994 0.698 -3.340 1.00 1.58 H new ATOM 0 HD13 ILE A 77 -9.467 -0.946 -2.909 1.00 1.58 H new ATOM 264 N PHE A 78 -9.685 -0.049 2.015 1.00 0.31 N ATOM 265 CA PHE A 78 -9.008 0.580 3.185 1.00 0.32 C ATOM 266 C PHE A 78 -7.753 -0.212 3.555 1.00 0.30 C ATOM 267 O PHE A 78 -6.697 0.350 3.766 1.00 0.30 O ATOM 268 CB PHE A 78 -9.964 0.602 4.382 1.00 0.41 C ATOM 269 CG PHE A 78 -10.887 1.792 4.271 1.00 0.80 C ATOM 270 CD1 PHE A 78 -11.371 2.188 3.018 1.00 1.52 C ATOM 271 CD2 PHE A 78 -11.256 2.501 5.419 1.00 1.66 C ATOM 272 CE1 PHE A 78 -12.226 3.292 2.915 1.00 1.97 C ATOM 273 CE2 PHE A 78 -12.110 3.605 5.316 1.00 2.09 C ATOM 274 CZ PHE A 78 -12.596 4.001 4.064 1.00 1.95 C ATOM 0 H PHE A 78 -10.654 -0.324 2.174 1.00 0.31 H new ATOM 0 HA PHE A 78 -8.724 1.599 2.922 1.00 0.32 H new ATOM 0 HB2 PHE A 78 -10.545 -0.320 4.413 1.00 0.41 H new ATOM 0 HB3 PHE A 78 -9.398 0.654 5.312 1.00 0.41 H new ATOM 0 HD1 PHE A 78 -11.085 1.642 2.131 1.00 1.52 H new ATOM 0 HD2 PHE A 78 -10.882 2.196 6.385 1.00 1.66 H new ATOM 0 HE1 PHE A 78 -12.600 3.597 1.949 1.00 1.97 H new ATOM 0 HE2 PHE A 78 -12.394 4.152 6.203 1.00 2.09 H new ATOM 0 HZ PHE A 78 -13.256 4.853 3.985 1.00 1.95 H new ATOM 284 N GLY A 79 -7.855 -1.512 3.645 1.00 0.31 N ATOM 285 CA GLY A 79 -6.656 -2.316 4.013 1.00 0.32 C ATOM 286 C GLY A 79 -5.533 -2.042 3.014 1.00 0.26 C ATOM 287 O GLY A 79 -4.405 -1.790 3.388 1.00 0.26 O ATOM 0 H GLY A 79 -8.708 -2.046 3.481 1.00 0.31 H new ATOM 0 HA2 GLY A 79 -6.330 -2.062 5.022 1.00 0.32 H new ATOM 0 HA3 GLY A 79 -6.904 -3.378 4.016 1.00 0.32 H new ATOM 291 N VAL A 80 -5.833 -2.079 1.744 1.00 0.23 N ATOM 292 CA VAL A 80 -4.777 -1.808 0.732 1.00 0.22 C ATOM 293 C VAL A 80 -4.181 -0.421 0.989 1.00 0.21 C ATOM 294 O VAL A 80 -2.977 -0.246 1.031 1.00 0.22 O ATOM 295 CB VAL A 80 -5.395 -1.867 -0.666 1.00 0.24 C ATOM 296 CG1 VAL A 80 -4.346 -1.471 -1.707 1.00 0.28 C ATOM 297 CG2 VAL A 80 -5.880 -3.295 -0.947 1.00 0.28 C ATOM 0 H VAL A 80 -6.758 -2.284 1.367 1.00 0.23 H new ATOM 0 HA VAL A 80 -3.987 -2.555 0.804 1.00 0.22 H new ATOM 0 HB VAL A 80 -6.237 -1.177 -0.721 1.00 0.24 H new ATOM 0 HG11 VAL A 80 -4.787 -1.513 -2.703 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -3.999 -0.457 -1.507 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -3.503 -2.160 -1.654 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -6.321 -3.340 -1.943 1.00 0.28 H new ATOM 0 HG22 VAL A 80 -5.036 -3.983 -0.892 1.00 0.28 H new ATOM 0 HG23 VAL A 80 -6.628 -3.578 -0.206 1.00 0.28 H new ATOM 307 N MET A 81 -5.018 0.564 1.179 1.00 0.22 N ATOM 308 CA MET A 81 -4.508 1.937 1.454 1.00 0.25 C ATOM 309 C MET A 81 -3.614 1.905 2.693 1.00 0.27 C ATOM 310 O MET A 81 -2.528 2.450 2.708 1.00 0.28 O ATOM 311 CB MET A 81 -5.687 2.881 1.697 1.00 0.29 C ATOM 312 CG MET A 81 -6.688 2.754 0.547 1.00 0.36 C ATOM 313 SD MET A 81 -6.865 4.354 -0.280 1.00 1.07 S ATOM 314 CE MET A 81 -5.105 4.661 -0.562 1.00 1.70 C ATOM 0 H MET A 81 -6.034 0.476 1.155 1.00 0.22 H new ATOM 0 HA MET A 81 -3.933 2.291 0.599 1.00 0.25 H new ATOM 0 HB2 MET A 81 -6.171 2.639 2.643 1.00 0.29 H new ATOM 0 HB3 MET A 81 -5.334 3.909 1.774 1.00 0.29 H new ATOM 0 HG2 MET A 81 -6.348 2.001 -0.164 1.00 0.36 H new ATOM 0 HG3 MET A 81 -7.654 2.420 0.927 1.00 0.36 H new ATOM 0 HE1 MET A 81 -4.985 5.345 -1.402 1.00 1.70 H new ATOM 0 HE2 MET A 81 -4.665 5.103 0.332 1.00 1.70 H new ATOM 0 HE3 MET A 81 -4.603 3.720 -0.786 1.00 1.70 H new ATOM 324 N ALA A 82 -4.072 1.270 3.738 1.00 0.28 N ATOM 325 CA ALA A 82 -3.263 1.197 4.986 1.00 0.32 C ATOM 326 C ALA A 82 -1.898 0.568 4.683 1.00 0.30 C ATOM 327 O ALA A 82 -0.876 1.065 5.113 1.00 0.30 O ATOM 328 CB ALA A 82 -4.007 0.378 6.050 1.00 0.37 C ATOM 0 H ALA A 82 -4.975 0.797 3.780 1.00 0.28 H new ATOM 0 HA ALA A 82 -3.108 2.205 5.372 1.00 0.32 H new ATOM 0 HB1 ALA A 82 -3.407 0.331 6.959 1.00 0.37 H new ATOM 0 HB2 ALA A 82 -4.963 0.852 6.271 1.00 0.37 H new ATOM 0 HB3 ALA A 82 -4.180 -0.631 5.677 1.00 0.37 H new ATOM 334 N GLY A 83 -1.860 -0.521 3.956 1.00 0.28 N ATOM 335 CA GLY A 83 -0.548 -1.155 3.654 1.00 0.27 C ATOM 336 C GLY A 83 0.362 -0.141 2.960 1.00 0.23 C ATOM 337 O GLY A 83 1.511 0.021 3.320 1.00 0.23 O ATOM 0 H GLY A 83 -2.675 -0.992 3.563 1.00 0.28 H new ATOM 0 HA2 GLY A 83 -0.082 -1.507 4.574 1.00 0.27 H new ATOM 0 HA3 GLY A 83 -0.692 -2.027 3.016 1.00 0.27 H new ATOM 341 N VAL A 84 -0.139 0.549 1.970 1.00 0.21 N ATOM 342 CA VAL A 84 0.715 1.549 1.269 1.00 0.19 C ATOM 343 C VAL A 84 1.240 2.573 2.282 1.00 0.20 C ATOM 344 O VAL A 84 2.415 2.885 2.315 1.00 0.19 O ATOM 345 CB VAL A 84 -0.113 2.268 0.203 1.00 0.22 C ATOM 346 CG1 VAL A 84 0.739 3.349 -0.464 1.00 0.28 C ATOM 347 CG2 VAL A 84 -0.575 1.259 -0.851 1.00 0.27 C ATOM 0 H VAL A 84 -1.093 0.464 1.620 1.00 0.21 H new ATOM 0 HA VAL A 84 1.555 1.041 0.796 1.00 0.19 H new ATOM 0 HB VAL A 84 -0.983 2.730 0.670 1.00 0.22 H new ATOM 0 HG11 VAL A 84 0.148 3.861 -1.224 1.00 0.28 H new ATOM 0 HG12 VAL A 84 1.067 4.068 0.286 1.00 0.28 H new ATOM 0 HG13 VAL A 84 1.610 2.889 -0.931 1.00 0.28 H new ATOM 0 HG21 VAL A 84 -1.165 1.771 -1.611 1.00 0.27 H new ATOM 0 HG22 VAL A 84 0.295 0.796 -1.318 1.00 0.27 H new ATOM 0 HG23 VAL A 84 -1.184 0.490 -0.376 1.00 0.27 H new ATOM 357 N ILE A 85 0.377 3.094 3.115 1.00 0.23 N ATOM 358 CA ILE A 85 0.824 4.092 4.129 1.00 0.27 C ATOM 359 C ILE A 85 1.926 3.486 5.004 1.00 0.27 C ATOM 360 O ILE A 85 2.946 4.099 5.248 1.00 0.28 O ATOM 361 CB ILE A 85 -0.364 4.489 5.006 1.00 0.33 C ATOM 362 CG1 ILE A 85 -1.433 5.160 4.139 1.00 0.67 C ATOM 363 CG2 ILE A 85 0.102 5.467 6.086 1.00 0.75 C ATOM 364 CD1 ILE A 85 -0.878 6.459 3.553 1.00 1.20 C ATOM 0 H ILE A 85 -0.618 2.871 3.136 1.00 0.23 H new ATOM 0 HA ILE A 85 1.215 4.973 3.620 1.00 0.27 H new ATOM 0 HB ILE A 85 -0.781 3.599 5.478 1.00 0.33 H new ATOM 0 HG12 ILE A 85 -1.739 4.489 3.336 1.00 0.67 H new ATOM 0 HG13 ILE A 85 -2.321 5.369 4.736 1.00 0.67 H new ATOM 0 HG21 ILE A 85 -0.745 5.750 6.711 1.00 0.75 H new ATOM 0 HG22 ILE A 85 0.865 4.992 6.702 1.00 0.75 H new ATOM 0 HG23 ILE A 85 0.519 6.357 5.615 1.00 0.75 H new ATOM 0 HD11 ILE A 85 -1.640 6.935 2.936 1.00 1.20 H new ATOM 0 HD12 ILE A 85 -0.594 7.131 4.363 1.00 1.20 H new ATOM 0 HD13 ILE A 85 -0.003 6.238 2.942 1.00 1.20 H new ATOM 376 N GLY A 86 1.724 2.288 5.484 1.00 0.29 N ATOM 377 CA GLY A 86 2.752 1.643 6.347 1.00 0.33 C ATOM 378 C GLY A 86 4.086 1.573 5.603 1.00 0.30 C ATOM 379 O GLY A 86 5.124 1.905 6.140 1.00 0.33 O ATOM 0 H GLY A 86 0.889 1.728 5.314 1.00 0.29 H new ATOM 0 HA2 GLY A 86 2.870 2.209 7.271 1.00 0.33 H new ATOM 0 HA3 GLY A 86 2.428 0.640 6.626 1.00 0.33 H new ATOM 383 N THR A 87 4.070 1.139 4.373 1.00 0.25 N ATOM 384 CA THR A 87 5.344 1.045 3.608 1.00 0.25 C ATOM 385 C THR A 87 6.020 2.417 3.571 1.00 0.26 C ATOM 386 O THR A 87 7.201 2.542 3.828 1.00 0.32 O ATOM 387 CB THR A 87 5.048 0.580 2.180 1.00 0.24 C ATOM 388 OG1 THR A 87 4.479 -0.722 2.216 1.00 0.34 O ATOM 389 CG2 THR A 87 6.348 0.549 1.372 1.00 0.31 C ATOM 0 H THR A 87 3.234 0.847 3.867 1.00 0.25 H new ATOM 0 HA THR A 87 6.007 0.328 4.092 1.00 0.25 H new ATOM 0 HB THR A 87 4.347 1.270 1.710 1.00 0.24 H new ATOM 0 HG1 THR A 87 3.556 -0.667 2.540 1.00 0.34 H new ATOM 0 HG21 THR A 87 6.137 0.218 0.355 1.00 0.31 H new ATOM 0 HG22 THR A 87 6.784 1.548 1.345 1.00 0.31 H new ATOM 0 HG23 THR A 87 7.051 -0.141 1.840 1.00 0.31 H new ATOM 397 N ILE A 88 5.283 3.451 3.263 1.00 0.24 N ATOM 398 CA ILE A 88 5.899 4.807 3.224 1.00 0.33 C ATOM 399 C ILE A 88 6.526 5.118 4.586 1.00 0.39 C ATOM 400 O ILE A 88 7.652 5.563 4.678 1.00 0.47 O ATOM 401 CB ILE A 88 4.825 5.850 2.909 1.00 0.37 C ATOM 402 CG1 ILE A 88 4.183 5.528 1.557 1.00 0.39 C ATOM 403 CG2 ILE A 88 5.464 7.237 2.851 1.00 0.47 C ATOM 404 CD1 ILE A 88 3.134 6.591 1.224 1.00 0.49 C ATOM 0 H ILE A 88 4.289 3.415 3.038 1.00 0.24 H new ATOM 0 HA ILE A 88 6.667 4.835 2.451 1.00 0.33 H new ATOM 0 HB ILE A 88 4.062 5.833 3.687 1.00 0.37 H new ATOM 0 HG12 ILE A 88 4.945 5.498 0.778 1.00 0.39 H new ATOM 0 HG13 ILE A 88 3.720 4.542 1.588 1.00 0.39 H new ATOM 0 HG21 ILE A 88 4.699 7.981 2.627 1.00 0.47 H new ATOM 0 HG22 ILE A 88 5.923 7.467 3.813 1.00 0.47 H new ATOM 0 HG23 ILE A 88 6.226 7.254 2.072 1.00 0.47 H new ATOM 0 HD11 ILE A 88 2.677 6.362 0.261 1.00 0.49 H new ATOM 0 HD12 ILE A 88 2.366 6.599 1.998 1.00 0.49 H new ATOM 0 HD13 ILE A 88 3.611 7.570 1.175 1.00 0.49 H new ATOM 416 N LEU A 89 5.800 4.877 5.644 1.00 0.39 N ATOM 417 CA LEU A 89 6.345 5.148 7.004 1.00 0.49 C ATOM 418 C LEU A 89 7.647 4.355 7.194 1.00 0.53 C ATOM 419 O LEU A 89 8.644 4.877 7.655 1.00 0.62 O ATOM 420 CB LEU A 89 5.280 4.765 8.058 1.00 0.53 C ATOM 421 CG LEU A 89 5.797 3.695 9.028 1.00 0.59 C ATOM 422 CD1 LEU A 89 6.890 4.293 9.915 1.00 0.68 C ATOM 423 CD2 LEU A 89 4.642 3.204 9.904 1.00 0.65 C ATOM 0 H LEU A 89 4.851 4.503 5.624 1.00 0.39 H new ATOM 0 HA LEU A 89 6.577 6.206 7.124 1.00 0.49 H new ATOM 0 HB2 LEU A 89 4.988 5.653 8.619 1.00 0.53 H new ATOM 0 HB3 LEU A 89 4.386 4.397 7.554 1.00 0.53 H new ATOM 0 HG LEU A 89 6.208 2.859 8.462 1.00 0.59 H new ATOM 0 HD11 LEU A 89 7.257 3.532 10.604 1.00 0.68 H new ATOM 0 HD12 LEU A 89 7.712 4.645 9.292 1.00 0.68 H new ATOM 0 HD13 LEU A 89 6.481 5.129 10.482 1.00 0.68 H new ATOM 0 HD21 LEU A 89 5.007 2.443 10.594 1.00 0.65 H new ATOM 0 HD22 LEU A 89 4.233 4.041 10.470 1.00 0.65 H new ATOM 0 HD23 LEU A 89 3.863 2.777 9.273 1.00 0.65 H new ATOM 435 N LEU A 90 7.640 3.097 6.845 1.00 0.49 N ATOM 436 CA LEU A 90 8.874 2.269 7.009 1.00 0.57 C ATOM 437 C LEU A 90 10.028 2.917 6.243 1.00 0.60 C ATOM 438 O LEU A 90 11.121 3.064 6.754 1.00 0.71 O ATOM 439 CB LEU A 90 8.624 0.861 6.461 1.00 0.56 C ATOM 440 CG LEU A 90 9.947 0.097 6.385 1.00 1.24 C ATOM 441 CD1 LEU A 90 10.502 -0.109 7.796 1.00 1.76 C ATOM 442 CD2 LEU A 90 9.710 -1.265 5.727 1.00 1.92 C ATOM 0 H LEU A 90 6.836 2.606 6.454 1.00 0.49 H new ATOM 0 HA LEU A 90 9.130 2.205 8.067 1.00 0.57 H new ATOM 0 HB2 LEU A 90 7.922 0.329 7.103 1.00 0.56 H new ATOM 0 HB3 LEU A 90 8.169 0.920 5.472 1.00 0.56 H new ATOM 0 HG LEU A 90 10.663 0.669 5.794 1.00 1.24 H new ATOM 0 HD11 LEU A 90 11.445 -0.653 7.740 1.00 1.76 H new ATOM 0 HD12 LEU A 90 10.670 0.860 8.266 1.00 1.76 H new ATOM 0 HD13 LEU A 90 9.787 -0.681 8.388 1.00 1.76 H new ATOM 0 HD21 LEU A 90 10.652 -1.811 5.672 1.00 1.92 H new ATOM 0 HD22 LEU A 90 8.994 -1.835 6.319 1.00 1.92 H new ATOM 0 HD23 LEU A 90 9.315 -1.120 4.721 1.00 1.92 H new ATOM 454 N ILE A 91 9.794 3.308 5.021 1.00 0.55 N ATOM 455 CA ILE A 91 10.876 3.950 4.223 1.00 0.65 C ATOM 456 C ILE A 91 11.400 5.175 4.968 1.00 0.75 C ATOM 457 O ILE A 91 12.592 5.364 5.101 1.00 0.87 O ATOM 458 CB ILE A 91 10.325 4.375 2.861 1.00 0.63 C ATOM 459 CG1 ILE A 91 9.716 3.159 2.157 1.00 0.58 C ATOM 460 CG2 ILE A 91 11.457 4.944 2.005 1.00 0.75 C ATOM 461 CD1 ILE A 91 8.869 3.625 0.972 1.00 0.66 C ATOM 0 H ILE A 91 8.900 3.211 4.540 1.00 0.55 H new ATOM 0 HA ILE A 91 11.689 3.239 4.077 1.00 0.65 H new ATOM 0 HB ILE A 91 9.559 5.138 3.002 1.00 0.63 H new ATOM 0 HG12 ILE A 91 10.506 2.492 1.813 1.00 0.58 H new ATOM 0 HG13 ILE A 91 9.101 2.591 2.856 1.00 0.58 H new ATOM 0 HG21 ILE A 91 11.063 5.246 1.035 1.00 0.75 H new ATOM 0 HG22 ILE A 91 11.892 5.809 2.505 1.00 0.75 H new ATOM 0 HG23 ILE A 91 12.224 4.183 1.864 1.00 0.75 H new ATOM 0 HD11 ILE A 91 8.436 2.759 0.471 1.00 0.66 H new ATOM 0 HD12 ILE A 91 8.070 4.275 1.329 1.00 0.66 H new ATOM 0 HD13 ILE A 91 9.497 4.174 0.270 1.00 0.66 H new ATOM 473 N SER A 92 10.527 6.012 5.460 1.00 0.73 N ATOM 474 CA SER A 92 11.011 7.212 6.192 1.00 0.87 C ATOM 475 C SER A 92 11.901 6.758 7.348 1.00 0.94 C ATOM 476 O SER A 92 12.989 7.260 7.541 1.00 1.07 O ATOM 477 CB SER A 92 9.815 7.992 6.741 1.00 0.86 C ATOM 478 OG SER A 92 8.612 7.422 6.243 1.00 1.29 O ATOM 0 H SER A 92 9.514 5.918 5.387 1.00 0.73 H new ATOM 0 HA SER A 92 11.578 7.854 5.519 1.00 0.87 H new ATOM 0 HB2 SER A 92 9.819 7.966 7.831 1.00 0.86 H new ATOM 0 HB3 SER A 92 9.883 9.039 6.447 1.00 0.86 H new ATOM 0 HG SER A 92 7.844 7.919 6.595 1.00 1.29 H new ATOM 484 N TYR A 93 11.460 5.798 8.113 1.00 0.89 N ATOM 485 CA TYR A 93 12.307 5.314 9.236 1.00 1.00 C ATOM 486 C TYR A 93 13.657 4.838 8.685 1.00 1.05 C ATOM 487 O TYR A 93 14.704 5.178 9.199 1.00 1.18 O ATOM 488 CB TYR A 93 11.605 4.154 9.945 1.00 0.96 C ATOM 489 CG TYR A 93 11.747 4.317 11.439 1.00 1.27 C ATOM 490 CD1 TYR A 93 12.931 3.929 12.077 1.00 1.62 C ATOM 491 CD2 TYR A 93 10.695 4.859 12.188 1.00 2.13 C ATOM 492 CE1 TYR A 93 13.063 4.081 13.462 1.00 1.95 C ATOM 493 CE2 TYR A 93 10.827 5.011 13.573 1.00 2.53 C ATOM 494 CZ TYR A 93 12.011 4.621 14.210 1.00 2.15 C ATOM 495 OH TYR A 93 12.139 4.770 15.576 1.00 2.64 O ATOM 0 H TYR A 93 10.558 5.332 8.010 1.00 0.89 H new ATOM 0 HA TYR A 93 12.469 6.125 9.946 1.00 1.00 H new ATOM 0 HB2 TYR A 93 10.551 4.130 9.670 1.00 0.96 H new ATOM 0 HB3 TYR A 93 12.038 3.205 9.629 1.00 0.96 H new ATOM 0 HD1 TYR A 93 13.743 3.512 11.500 1.00 1.62 H new ATOM 0 HD2 TYR A 93 9.782 5.160 11.697 1.00 2.13 H new ATOM 0 HE1 TYR A 93 13.977 3.781 13.953 1.00 1.95 H new ATOM 0 HE2 TYR A 93 10.016 5.429 14.150 1.00 2.53 H new ATOM 0 HH TYR A 93 11.318 5.161 15.941 1.00 2.64 H new ATOM 505 N GLY A 94 13.637 4.047 7.642 1.00 0.97 N ATOM 506 CA GLY A 94 14.912 3.542 7.055 1.00 1.05 C ATOM 507 C GLY A 94 15.811 4.710 6.648 1.00 1.16 C ATOM 508 O GLY A 94 16.989 4.728 6.947 1.00 1.29 O ATOM 0 H GLY A 94 12.790 3.729 7.172 1.00 0.97 H new ATOM 0 HA2 GLY A 94 15.429 2.912 7.779 1.00 1.05 H new ATOM 0 HA3 GLY A 94 14.698 2.919 6.186 1.00 1.05 H new ATOM 512 N ILE A 95 15.275 5.685 5.961 1.00 1.14 N ATOM 513 CA ILE A 95 16.133 6.838 5.540 1.00 1.29 C ATOM 514 C ILE A 95 16.765 7.471 6.785 1.00 1.41 C ATOM 515 O ILE A 95 17.952 7.735 6.827 1.00 1.55 O ATOM 516 CB ILE A 95 15.308 7.886 4.753 1.00 1.28 C ATOM 517 CG1 ILE A 95 14.776 8.983 5.687 1.00 1.74 C ATOM 518 CG2 ILE A 95 14.129 7.205 4.054 1.00 1.77 C ATOM 519 CD1 ILE A 95 14.083 10.065 4.856 1.00 2.19 C ATOM 0 H ILE A 95 14.297 5.736 5.676 1.00 1.14 H new ATOM 0 HA ILE A 95 16.919 6.476 4.877 1.00 1.29 H new ATOM 0 HB ILE A 95 15.964 8.344 4.012 1.00 1.28 H new ATOM 0 HG12 ILE A 95 14.076 8.556 6.405 1.00 1.74 H new ATOM 0 HG13 ILE A 95 15.595 9.418 6.260 1.00 1.74 H new ATOM 0 HG21 ILE A 95 13.554 7.949 3.503 1.00 1.77 H new ATOM 0 HG22 ILE A 95 14.503 6.450 3.362 1.00 1.77 H new ATOM 0 HG23 ILE A 95 13.489 6.730 4.798 1.00 1.77 H new ATOM 0 HD11 ILE A 95 13.705 10.845 5.517 1.00 2.19 H new ATOM 0 HD12 ILE A 95 14.797 10.498 4.155 1.00 2.19 H new ATOM 0 HD13 ILE A 95 13.254 9.624 4.303 1.00 2.19 H new ATOM 531 N ARG A 96 15.981 7.708 7.800 1.00 1.37 N ATOM 532 CA ARG A 96 16.532 8.313 9.043 1.00 1.51 C ATOM 533 C ARG A 96 17.664 7.431 9.573 1.00 1.58 C ATOM 534 O ARG A 96 18.723 7.903 9.923 1.00 1.73 O ATOM 535 CB ARG A 96 15.426 8.415 10.095 1.00 1.46 C ATOM 536 CG ARG A 96 14.400 9.462 9.655 1.00 1.73 C ATOM 537 CD ARG A 96 13.805 10.146 10.888 1.00 2.03 C ATOM 538 NE ARG A 96 12.557 9.440 11.292 1.00 2.00 N ATOM 539 CZ ARG A 96 12.035 9.655 12.468 1.00 2.45 C ATOM 540 NH1 ARG A 96 12.781 9.585 13.537 1.00 3.14 N ATOM 541 NH2 ARG A 96 10.767 9.941 12.576 1.00 2.76 N ATOM 0 H ARG A 96 14.981 7.508 7.821 1.00 1.37 H new ATOM 0 HA ARG A 96 16.916 9.310 8.827 1.00 1.51 H new ATOM 0 HB2 ARG A 96 14.942 7.447 10.224 1.00 1.46 H new ATOM 0 HB3 ARG A 96 15.851 8.690 11.060 1.00 1.46 H new ATOM 0 HG2 ARG A 96 14.874 10.201 9.009 1.00 1.73 H new ATOM 0 HG3 ARG A 96 13.610 8.989 9.072 1.00 1.73 H new ATOM 0 HD2 ARG A 96 14.524 10.134 11.707 1.00 2.03 H new ATOM 0 HD3 ARG A 96 13.590 11.192 10.669 1.00 2.03 H new ATOM 0 HE ARG A 96 12.110 8.787 10.648 1.00 2.00 H new ATOM 0 HH11 ARG A 96 13.773 9.362 13.453 1.00 3.14 H new ATOM 0 HH12 ARG A 96 12.372 9.753 14.456 1.00 3.14 H new ATOM 0 HH21 ARG A 96 10.184 9.996 11.741 1.00 2.76 H new ATOM 0 HH22 ARG A 96 10.359 10.109 13.495 1.00 2.76 H new ATOM 555 N ARG A 97 17.448 6.152 9.637 1.00 1.50 N ATOM 556 CA ARG A 97 18.514 5.246 10.144 1.00 1.59 C ATOM 557 C ARG A 97 19.782 5.418 9.302 1.00 1.69 C ATOM 558 O ARG A 97 20.873 5.531 9.825 1.00 1.84 O ATOM 559 CB ARG A 97 18.041 3.792 10.069 1.00 1.50 C ATOM 560 CG ARG A 97 18.864 2.936 11.033 1.00 1.77 C ATOM 561 CD ARG A 97 18.049 2.665 12.299 1.00 2.23 C ATOM 562 NE ARG A 97 18.376 3.693 13.328 1.00 2.70 N ATOM 563 CZ ARG A 97 17.597 3.851 14.363 1.00 3.07 C ATOM 564 NH1 ARG A 97 16.570 4.653 14.290 1.00 3.58 N ATOM 565 NH2 ARG A 97 17.845 3.209 15.471 1.00 3.56 N ATOM 0 H ARG A 97 16.580 5.692 9.361 1.00 1.50 H new ATOM 0 HA ARG A 97 18.732 5.499 11.182 1.00 1.59 H new ATOM 0 HB2 ARG A 97 16.983 3.729 10.323 1.00 1.50 H new ATOM 0 HB3 ARG A 97 18.147 3.416 9.051 1.00 1.50 H new ATOM 0 HG2 ARG A 97 19.139 1.995 10.556 1.00 1.77 H new ATOM 0 HG3 ARG A 97 19.792 3.447 11.288 1.00 1.77 H new ATOM 0 HD2 ARG A 97 16.983 2.689 12.071 1.00 2.23 H new ATOM 0 HD3 ARG A 97 18.271 1.669 12.681 1.00 2.23 H new ATOM 0 HE ARG A 97 19.209 4.273 13.223 1.00 2.70 H new ATOM 0 HH11 ARG A 97 16.376 5.156 13.424 1.00 3.58 H new ATOM 0 HH12 ARG A 97 15.961 4.777 15.099 1.00 3.58 H new ATOM 0 HH21 ARG A 97 18.648 2.583 15.529 1.00 3.56 H new ATOM 0 HH22 ARG A 97 17.236 3.333 16.280 1.00 3.56 H new ATOM 946 N GLY B 79 -5.605 -7.700 -0.421 1.00 0.30 N ATOM 947 CA GLY B 79 -5.470 -6.303 -0.921 1.00 0.28 C ATOM 948 C GLY B 79 -4.359 -5.588 -0.155 1.00 0.22 C ATOM 949 O GLY B 79 -3.501 -4.955 -0.740 1.00 0.23 O ATOM 0 HA2 GLY B 79 -5.245 -6.308 -1.987 1.00 0.28 H new ATOM 0 HA3 GLY B 79 -6.412 -5.769 -0.797 1.00 0.28 H new ATOM 953 N VAL B 80 -4.356 -5.684 1.147 1.00 0.22 N ATOM 954 CA VAL B 80 -3.283 -5.008 1.925 1.00 0.23 C ATOM 955 C VAL B 80 -1.921 -5.524 1.452 1.00 0.22 C ATOM 956 O VAL B 80 -1.018 -4.760 1.166 1.00 0.23 O ATOM 957 CB VAL B 80 -3.472 -5.307 3.414 1.00 0.27 C ATOM 958 CG1 VAL B 80 -2.324 -4.684 4.210 1.00 0.33 C ATOM 959 CG2 VAL B 80 -4.804 -4.707 3.886 1.00 0.30 C ATOM 0 H VAL B 80 -5.043 -6.196 1.700 1.00 0.22 H new ATOM 0 HA VAL B 80 -3.332 -3.930 1.771 1.00 0.23 H new ATOM 0 HB VAL B 80 -3.479 -6.386 3.572 1.00 0.27 H new ATOM 0 HG11 VAL B 80 -2.459 -4.897 5.270 1.00 0.33 H new ATOM 0 HG12 VAL B 80 -1.377 -5.105 3.873 1.00 0.33 H new ATOM 0 HG13 VAL B 80 -2.317 -3.605 4.055 1.00 0.33 H new ATOM 0 HG21 VAL B 80 -4.943 -4.918 4.946 1.00 0.30 H new ATOM 0 HG22 VAL B 80 -4.793 -3.628 3.729 1.00 0.30 H new ATOM 0 HG23 VAL B 80 -5.623 -5.148 3.318 1.00 0.30 H new ATOM 969 N MET B 81 -1.776 -6.818 1.342 1.00 0.22 N ATOM 970 CA MET B 81 -0.485 -7.385 0.859 1.00 0.23 C ATOM 971 C MET B 81 -0.173 -6.812 -0.524 1.00 0.24 C ATOM 972 O MET B 81 0.925 -6.369 -0.796 1.00 0.25 O ATOM 973 CB MET B 81 -0.596 -8.909 0.769 1.00 0.26 C ATOM 974 CG MET B 81 -0.842 -9.486 2.164 1.00 0.32 C ATOM 975 SD MET B 81 -1.326 -11.224 2.022 1.00 1.15 S ATOM 976 CE MET B 81 -0.811 -11.738 3.679 1.00 1.83 C ATOM 0 H MET B 81 -2.496 -7.505 1.566 1.00 0.22 H new ATOM 0 HA MET B 81 0.313 -7.124 1.554 1.00 0.23 H new ATOM 0 HB2 MET B 81 -1.411 -9.186 0.100 1.00 0.26 H new ATOM 0 HB3 MET B 81 0.318 -9.327 0.347 1.00 0.26 H new ATOM 0 HG2 MET B 81 0.060 -9.397 2.770 1.00 0.32 H new ATOM 0 HG3 MET B 81 -1.624 -8.920 2.671 1.00 0.32 H new ATOM 0 HE1 MET B 81 -1.021 -12.799 3.813 1.00 1.83 H new ATOM 0 HE2 MET B 81 0.258 -11.562 3.799 1.00 1.83 H new ATOM 0 HE3 MET B 81 -1.359 -11.163 4.425 1.00 1.83 H new ATOM 986 N ALA B 82 -1.144 -6.824 -1.397 1.00 0.25 N ATOM 987 CA ALA B 82 -0.933 -6.289 -2.768 1.00 0.27 C ATOM 988 C ALA B 82 -0.471 -4.829 -2.691 1.00 0.26 C ATOM 989 O ALA B 82 0.462 -4.436 -3.364 1.00 0.27 O ATOM 990 CB ALA B 82 -2.230 -6.399 -3.585 1.00 0.31 C ATOM 0 H ALA B 82 -2.081 -7.185 -1.215 1.00 0.25 H new ATOM 0 HA ALA B 82 -0.161 -6.876 -3.265 1.00 0.27 H new ATOM 0 HB1 ALA B 82 -2.063 -6.004 -4.587 1.00 0.31 H new ATOM 0 HB2 ALA B 82 -2.530 -7.445 -3.652 1.00 0.31 H new ATOM 0 HB3 ALA B 82 -3.018 -5.826 -3.096 1.00 0.31 H new ATOM 996 N GLY B 83 -1.109 -4.012 -1.890 1.00 0.25 N ATOM 997 CA GLY B 83 -0.684 -2.590 -1.809 1.00 0.26 C ATOM 998 C GLY B 83 0.790 -2.523 -1.417 1.00 0.24 C ATOM 999 O GLY B 83 1.569 -1.818 -2.027 1.00 0.24 O ATOM 0 H GLY B 83 -1.897 -4.269 -1.296 1.00 0.25 H new ATOM 0 HA2 GLY B 83 -0.839 -2.097 -2.769 1.00 0.26 H new ATOM 0 HA3 GLY B 83 -1.291 -2.059 -1.076 1.00 0.26 H new ATOM 1003 N VAL B 84 1.191 -3.255 -0.412 1.00 0.22 N ATOM 1004 CA VAL B 84 2.628 -3.218 -0.016 1.00 0.21 C ATOM 1005 C VAL B 84 3.492 -3.615 -1.218 1.00 0.21 C ATOM 1006 O VAL B 84 4.458 -2.953 -1.549 1.00 0.21 O ATOM 1007 CB VAL B 84 2.869 -4.199 1.132 1.00 0.23 C ATOM 1008 CG1 VAL B 84 4.335 -4.129 1.565 1.00 0.28 C ATOM 1009 CG2 VAL B 84 1.970 -3.827 2.314 1.00 0.31 C ATOM 0 H VAL B 84 0.596 -3.868 0.145 1.00 0.22 H new ATOM 0 HA VAL B 84 2.892 -2.212 0.309 1.00 0.21 H new ATOM 0 HB VAL B 84 2.637 -5.211 0.801 1.00 0.23 H new ATOM 0 HG11 VAL B 84 4.506 -4.828 2.383 1.00 0.28 H new ATOM 0 HG12 VAL B 84 4.976 -4.391 0.723 1.00 0.28 H new ATOM 0 HG13 VAL B 84 4.568 -3.117 1.897 1.00 0.28 H new ATOM 0 HG21 VAL B 84 2.140 -4.525 3.134 1.00 0.31 H new ATOM 0 HG22 VAL B 84 2.204 -2.815 2.645 1.00 0.31 H new ATOM 0 HG23 VAL B 84 0.925 -3.876 2.006 1.00 0.31 H new ATOM 1019 N ILE B 85 3.144 -4.687 -1.881 1.00 0.23 N ATOM 1020 CA ILE B 85 3.932 -5.123 -3.068 1.00 0.25 C ATOM 1021 C ILE B 85 3.973 -3.996 -4.103 1.00 0.26 C ATOM 1022 O ILE B 85 5.014 -3.668 -4.639 1.00 0.26 O ATOM 1023 CB ILE B 85 3.279 -6.361 -3.687 1.00 0.30 C ATOM 1024 CG1 ILE B 85 3.323 -7.514 -2.681 1.00 0.32 C ATOM 1025 CG2 ILE B 85 4.038 -6.760 -4.954 1.00 0.40 C ATOM 1026 CD1 ILE B 85 2.430 -8.655 -3.170 1.00 1.06 C ATOM 0 H ILE B 85 2.346 -5.279 -1.650 1.00 0.23 H new ATOM 0 HA ILE B 85 4.949 -5.364 -2.757 1.00 0.25 H new ATOM 0 HB ILE B 85 2.243 -6.138 -3.941 1.00 0.30 H new ATOM 0 HG12 ILE B 85 4.347 -7.866 -2.561 1.00 0.32 H new ATOM 0 HG13 ILE B 85 2.987 -7.170 -1.703 1.00 0.32 H new ATOM 0 HG21 ILE B 85 3.573 -7.642 -5.394 1.00 0.40 H new ATOM 0 HG22 ILE B 85 4.009 -5.938 -5.670 1.00 0.40 H new ATOM 0 HG23 ILE B 85 5.074 -6.985 -4.702 1.00 0.40 H new ATOM 0 HD11 ILE B 85 2.462 -9.475 -2.453 1.00 1.06 H new ATOM 0 HD12 ILE B 85 1.405 -8.298 -3.267 1.00 1.06 H new ATOM 0 HD13 ILE B 85 2.786 -9.006 -4.139 1.00 1.06 H new ATOM 1038 N GLY B 86 2.844 -3.404 -4.393 1.00 0.27 N ATOM 1039 CA GLY B 86 2.810 -2.304 -5.396 1.00 0.30 C ATOM 1040 C GLY B 86 3.765 -1.189 -4.976 1.00 0.27 C ATOM 1041 O GLY B 86 4.539 -0.692 -5.770 1.00 0.29 O ATOM 0 H GLY B 86 1.943 -3.637 -3.976 1.00 0.27 H new ATOM 0 HA2 GLY B 86 3.092 -2.686 -6.377 1.00 0.30 H new ATOM 0 HA3 GLY B 86 1.797 -1.913 -5.485 1.00 0.30 H new ATOM 1045 N THR B 87 3.718 -0.785 -3.737 1.00 0.24 N ATOM 1046 CA THR B 87 4.627 0.304 -3.285 1.00 0.24 C ATOM 1047 C THR B 87 6.076 -0.101 -3.555 1.00 0.24 C ATOM 1048 O THR B 87 6.849 0.661 -4.100 1.00 0.28 O ATOM 1049 CB THR B 87 4.434 0.541 -1.785 1.00 0.25 C ATOM 1050 OG1 THR B 87 3.060 0.788 -1.519 1.00 0.32 O ATOM 1051 CG2 THR B 87 5.267 1.747 -1.347 1.00 0.28 C ATOM 0 H THR B 87 3.094 -1.159 -3.022 1.00 0.24 H new ATOM 0 HA THR B 87 4.397 1.220 -3.829 1.00 0.24 H new ATOM 0 HB THR B 87 4.758 -0.341 -1.232 1.00 0.25 H new ATOM 0 HG1 THR B 87 2.569 -0.060 -1.517 1.00 0.32 H new ATOM 0 HG21 THR B 87 5.129 1.916 -0.279 1.00 0.28 H new ATOM 0 HG22 THR B 87 6.320 1.555 -1.551 1.00 0.28 H new ATOM 0 HG23 THR B 87 4.946 2.631 -1.898 1.00 0.28 H new ATOM 1059 N ILE B 88 6.453 -1.297 -3.192 1.00 0.23 N ATOM 1060 CA ILE B 88 7.853 -1.735 -3.450 1.00 0.29 C ATOM 1061 C ILE B 88 8.140 -1.624 -4.950 1.00 0.33 C ATOM 1062 O ILE B 88 9.149 -1.086 -5.366 1.00 0.40 O ATOM 1063 CB ILE B 88 8.028 -3.188 -3.002 1.00 0.33 C ATOM 1064 CG1 ILE B 88 7.811 -3.285 -1.490 1.00 0.34 C ATOM 1065 CG2 ILE B 88 9.440 -3.662 -3.345 1.00 0.40 C ATOM 1066 CD1 ILE B 88 7.920 -4.746 -1.050 1.00 0.41 C ATOM 0 H ILE B 88 5.857 -1.985 -2.731 1.00 0.23 H new ATOM 0 HA ILE B 88 8.545 -1.103 -2.893 1.00 0.29 H new ATOM 0 HB ILE B 88 7.300 -3.816 -3.515 1.00 0.33 H new ATOM 0 HG12 ILE B 88 8.552 -2.681 -0.966 1.00 0.34 H new ATOM 0 HG13 ILE B 88 6.831 -2.887 -1.227 1.00 0.34 H new ATOM 0 HG21 ILE B 88 9.564 -4.697 -3.026 1.00 0.40 H new ATOM 0 HG22 ILE B 88 9.595 -3.593 -4.422 1.00 0.40 H new ATOM 0 HG23 ILE B 88 10.169 -3.034 -2.833 1.00 0.40 H new ATOM 0 HD11 ILE B 88 7.765 -4.814 0.027 1.00 0.41 H new ATOM 0 HD12 ILE B 88 7.163 -5.338 -1.564 1.00 0.41 H new ATOM 0 HD13 ILE B 88 8.910 -5.128 -1.299 1.00 0.41 H new ATOM 1078 N LEU B 89 7.248 -2.122 -5.762 1.00 0.33 N ATOM 1079 CA LEU B 89 7.444 -2.045 -7.235 1.00 0.41 C ATOM 1080 C LEU B 89 7.609 -0.575 -7.644 1.00 0.44 C ATOM 1081 O LEU B 89 8.495 -0.225 -8.399 1.00 0.51 O ATOM 1082 CB LEU B 89 6.234 -2.708 -7.935 1.00 0.44 C ATOM 1083 CG LEU B 89 5.561 -1.756 -8.933 1.00 0.76 C ATOM 1084 CD1 LEU B 89 6.465 -1.570 -10.152 1.00 1.14 C ATOM 1085 CD2 LEU B 89 4.224 -2.353 -9.378 1.00 1.06 C ATOM 0 H LEU B 89 6.387 -2.581 -5.465 1.00 0.33 H new ATOM 0 HA LEU B 89 8.345 -2.579 -7.538 1.00 0.41 H new ATOM 0 HB2 LEU B 89 6.563 -3.607 -8.456 1.00 0.44 H new ATOM 0 HB3 LEU B 89 5.508 -3.022 -7.185 1.00 0.44 H new ATOM 0 HG LEU B 89 5.391 -0.790 -8.457 1.00 0.76 H new ATOM 0 HD11 LEU B 89 5.986 -0.894 -10.860 1.00 1.14 H new ATOM 0 HD12 LEU B 89 7.419 -1.149 -9.836 1.00 1.14 H new ATOM 0 HD13 LEU B 89 6.635 -2.535 -10.630 1.00 1.14 H new ATOM 0 HD21 LEU B 89 3.743 -1.679 -10.087 1.00 1.06 H new ATOM 0 HD22 LEU B 89 4.397 -3.318 -9.854 1.00 1.06 H new ATOM 0 HD23 LEU B 89 3.579 -2.487 -8.510 1.00 1.06 H new ATOM 1097 N LEU B 90 6.755 0.284 -7.157 1.00 0.40 N ATOM 1098 CA LEU B 90 6.857 1.726 -7.524 1.00 0.47 C ATOM 1099 C LEU B 90 8.242 2.257 -7.157 1.00 0.51 C ATOM 1100 O LEU B 90 8.888 2.922 -7.941 1.00 0.60 O ATOM 1101 CB LEU B 90 5.792 2.519 -6.765 1.00 0.47 C ATOM 1102 CG LEU B 90 4.401 2.035 -7.179 1.00 1.14 C ATOM 1103 CD1 LEU B 90 3.345 2.687 -6.284 1.00 2.02 C ATOM 1104 CD2 LEU B 90 4.140 2.420 -8.638 1.00 1.67 C ATOM 0 H LEU B 90 5.992 0.050 -6.522 1.00 0.40 H new ATOM 0 HA LEU B 90 6.702 1.836 -8.597 1.00 0.47 H new ATOM 0 HB2 LEU B 90 5.927 2.393 -5.691 1.00 0.47 H new ATOM 0 HB3 LEU B 90 5.896 3.583 -6.977 1.00 0.47 H new ATOM 0 HG LEU B 90 4.348 0.951 -7.073 1.00 1.14 H new ATOM 0 HD11 LEU B 90 2.354 2.342 -6.579 1.00 2.02 H new ATOM 0 HD12 LEU B 90 3.530 2.414 -5.245 1.00 2.02 H new ATOM 0 HD13 LEU B 90 3.398 3.771 -6.389 1.00 2.02 H new ATOM 0 HD21 LEU B 90 3.149 2.075 -8.934 1.00 1.67 H new ATOM 0 HD22 LEU B 90 4.194 3.504 -8.744 1.00 1.67 H new ATOM 0 HD23 LEU B 90 4.891 1.955 -9.277 1.00 1.67 H new