USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=4 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 180:sc= 0 (180deg=0) USER MOD Single : A 87 THR OG1 : rot 74:sc= -1.02 USER MOD Single : A 92 SER OG : rot 180:sc= 0 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 79:sc= 0.0724 USER MOD ----------------------------------------------------------------- ATOM 207 N LEU A 75 -13.752 -2.174 3.435 1.00 0.72 N ATOM 208 CA LEU A 75 -12.587 -2.608 4.257 1.00 0.69 C ATOM 209 C LEU A 75 -11.447 -3.079 3.351 1.00 0.58 C ATOM 210 O LEU A 75 -10.309 -2.701 3.539 1.00 0.50 O ATOM 211 CB LEU A 75 -13.005 -3.752 5.186 1.00 0.82 C ATOM 212 CG LEU A 75 -12.190 -3.688 6.479 1.00 0.88 C ATOM 213 CD1 LEU A 75 -12.368 -4.991 7.258 1.00 0.87 C ATOM 214 CD2 LEU A 75 -10.708 -3.496 6.144 1.00 1.02 C ATOM 0 HA LEU A 75 -12.244 -1.762 4.852 1.00 0.69 H new ATOM 0 HB2 LEU A 75 -14.069 -3.681 5.411 1.00 0.82 H new ATOM 0 HB3 LEU A 75 -12.847 -4.711 4.692 1.00 0.82 H new ATOM 0 HG LEU A 75 -12.537 -2.850 7.083 1.00 0.88 H new ATOM 0 HD11 LEU A 75 -11.788 -4.946 8.179 1.00 0.87 H new ATOM 0 HD12 LEU A 75 -13.422 -5.130 7.499 1.00 0.87 H new ATOM 0 HD13 LEU A 75 -12.022 -5.828 6.651 1.00 0.87 H new ATOM 0 HD21 LEU A 75 -10.129 -3.451 7.067 1.00 1.02 H new ATOM 0 HD22 LEU A 75 -10.360 -4.333 5.538 1.00 1.02 H new ATOM 0 HD23 LEU A 75 -10.578 -2.567 5.588 1.00 1.02 H new ATOM 226 N ILE A 76 -11.725 -3.904 2.377 1.00 0.62 N ATOM 227 CA ILE A 76 -10.624 -4.379 1.492 1.00 0.57 C ATOM 228 C ILE A 76 -9.926 -3.179 0.848 1.00 0.45 C ATOM 229 O ILE A 76 -8.715 -3.074 0.871 1.00 0.38 O ATOM 230 CB ILE A 76 -11.194 -5.296 0.407 1.00 0.69 C ATOM 231 CG1 ILE A 76 -11.880 -6.491 1.070 1.00 0.91 C ATOM 232 CG2 ILE A 76 -10.058 -5.794 -0.488 1.00 0.76 C ATOM 233 CD1 ILE A 76 -12.754 -7.215 0.047 1.00 1.10 C ATOM 0 H ILE A 76 -12.654 -4.265 2.158 1.00 0.62 H new ATOM 0 HA ILE A 76 -9.899 -4.937 2.085 1.00 0.57 H new ATOM 0 HB ILE A 76 -11.916 -4.746 -0.197 1.00 0.69 H new ATOM 0 HG12 ILE A 76 -11.132 -7.174 1.473 1.00 0.91 H new ATOM 0 HG13 ILE A 76 -12.489 -6.154 1.909 1.00 0.91 H new ATOM 0 HG21 ILE A 76 -10.463 -6.447 -1.261 1.00 0.76 H new ATOM 0 HG22 ILE A 76 -9.563 -4.943 -0.955 1.00 0.76 H new ATOM 0 HG23 ILE A 76 -9.337 -6.348 0.113 1.00 0.76 H new ATOM 0 HD11 ILE A 76 -13.242 -8.066 0.522 1.00 1.10 H new ATOM 0 HD12 ILE A 76 -13.511 -6.530 -0.335 1.00 1.10 H new ATOM 0 HD13 ILE A 76 -12.134 -7.566 -0.778 1.00 1.10 H new ATOM 245 N ILE A 77 -10.669 -2.254 0.297 1.00 0.44 N ATOM 246 CA ILE A 77 -10.016 -1.059 -0.309 1.00 0.36 C ATOM 247 C ILE A 77 -9.185 -0.364 0.769 1.00 0.28 C ATOM 248 O ILE A 77 -8.040 -0.014 0.563 1.00 0.25 O ATOM 249 CB ILE A 77 -11.071 -0.097 -0.865 1.00 0.39 C ATOM 250 CG1 ILE A 77 -11.952 0.423 0.271 1.00 1.21 C ATOM 251 CG2 ILE A 77 -11.943 -0.828 -1.887 1.00 1.18 C ATOM 252 CD1 ILE A 77 -13.035 1.337 -0.302 1.00 1.58 C ATOM 0 H ILE A 77 -11.687 -2.274 0.241 1.00 0.44 H new ATOM 0 HA ILE A 77 -9.374 -1.368 -1.134 1.00 0.36 H new ATOM 0 HB ILE A 77 -10.569 0.743 -1.345 1.00 0.39 H new ATOM 0 HG12 ILE A 77 -12.409 -0.412 0.802 1.00 1.21 H new ATOM 0 HG13 ILE A 77 -11.346 0.968 0.995 1.00 1.21 H new ATOM 0 HG21 ILE A 77 -12.693 -0.143 -2.282 1.00 1.18 H new ATOM 0 HG22 ILE A 77 -11.319 -1.192 -2.703 1.00 1.18 H new ATOM 0 HG23 ILE A 77 -12.439 -1.671 -1.405 1.00 1.18 H new ATOM 0 HD11 ILE A 77 -13.664 1.708 0.507 1.00 1.58 H new ATOM 0 HD12 ILE A 77 -12.568 2.178 -0.814 1.00 1.58 H new ATOM 0 HD13 ILE A 77 -13.647 0.777 -1.009 1.00 1.58 H new ATOM 264 N PHE A 78 -9.765 -0.169 1.925 1.00 0.31 N ATOM 265 CA PHE A 78 -9.024 0.497 3.034 1.00 0.32 C ATOM 266 C PHE A 78 -7.745 -0.283 3.336 1.00 0.30 C ATOM 267 O PHE A 78 -6.680 0.284 3.475 1.00 0.30 O ATOM 268 CB PHE A 78 -9.893 0.546 4.297 1.00 0.41 C ATOM 269 CG PHE A 78 -10.367 1.961 4.525 1.00 0.80 C ATOM 270 CD1 PHE A 78 -11.075 2.632 3.521 1.00 1.52 C ATOM 271 CD2 PHE A 78 -10.097 2.600 5.740 1.00 1.66 C ATOM 272 CE1 PHE A 78 -11.513 3.945 3.733 1.00 1.97 C ATOM 273 CE2 PHE A 78 -10.536 3.913 5.952 1.00 2.09 C ATOM 274 CZ PHE A 78 -11.244 4.585 4.949 1.00 1.95 C ATOM 0 H PHE A 78 -10.722 -0.443 2.148 1.00 0.31 H new ATOM 0 HA PHE A 78 -8.775 1.514 2.729 1.00 0.32 H new ATOM 0 HB2 PHE A 78 -10.747 -0.123 4.190 1.00 0.41 H new ATOM 0 HB3 PHE A 78 -9.322 0.199 5.158 1.00 0.41 H new ATOM 0 HD1 PHE A 78 -11.283 2.137 2.584 1.00 1.52 H new ATOM 0 HD2 PHE A 78 -9.551 2.081 6.514 1.00 1.66 H new ATOM 0 HE1 PHE A 78 -12.058 4.464 2.959 1.00 1.97 H new ATOM 0 HE2 PHE A 78 -10.328 4.407 6.890 1.00 2.09 H new ATOM 0 HZ PHE A 78 -11.583 5.597 5.113 1.00 1.95 H new ATOM 284 N GLY A 79 -7.840 -1.580 3.450 1.00 0.31 N ATOM 285 CA GLY A 79 -6.622 -2.383 3.756 1.00 0.32 C ATOM 286 C GLY A 79 -5.553 -2.121 2.694 1.00 0.26 C ATOM 287 O GLY A 79 -4.406 -1.873 3.010 1.00 0.26 O ATOM 0 H GLY A 79 -8.702 -2.115 3.345 1.00 0.31 H new ATOM 0 HA2 GLY A 79 -6.240 -2.121 4.743 1.00 0.32 H new ATOM 0 HA3 GLY A 79 -6.871 -3.444 3.782 1.00 0.32 H new ATOM 291 N VAL A 80 -5.910 -2.162 1.438 1.00 0.23 N ATOM 292 CA VAL A 80 -4.889 -1.899 0.385 1.00 0.22 C ATOM 293 C VAL A 80 -4.277 -0.519 0.628 1.00 0.21 C ATOM 294 O VAL A 80 -3.070 -0.353 0.641 1.00 0.22 O ATOM 295 CB VAL A 80 -5.554 -1.941 -0.992 1.00 0.24 C ATOM 296 CG1 VAL A 80 -4.523 -1.592 -2.067 1.00 0.28 C ATOM 297 CG2 VAL A 80 -6.100 -3.349 -1.249 1.00 0.28 C ATOM 0 H VAL A 80 -6.851 -2.363 1.100 1.00 0.23 H new ATOM 0 HA VAL A 80 -4.107 -2.658 0.423 1.00 0.22 H new ATOM 0 HB VAL A 80 -6.371 -1.220 -1.024 1.00 0.24 H new ATOM 0 HG11 VAL A 80 -4.996 -1.622 -3.048 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -4.131 -0.592 -1.884 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -3.707 -2.313 -2.036 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -6.575 -3.382 -2.230 1.00 0.28 H new ATOM 0 HG22 VAL A 80 -5.281 -4.068 -1.218 1.00 0.28 H new ATOM 0 HG23 VAL A 80 -6.833 -3.600 -0.483 1.00 0.28 H new ATOM 307 N MET A 81 -5.101 0.469 0.853 1.00 0.22 N ATOM 308 CA MET A 81 -4.571 1.833 1.129 1.00 0.25 C ATOM 309 C MET A 81 -3.649 1.766 2.346 1.00 0.27 C ATOM 310 O MET A 81 -2.554 2.294 2.345 1.00 0.28 O ATOM 311 CB MET A 81 -5.734 2.787 1.417 1.00 0.29 C ATOM 312 CG MET A 81 -6.463 3.115 0.111 1.00 0.36 C ATOM 313 SD MET A 81 -5.786 4.640 -0.591 1.00 1.07 S ATOM 314 CE MET A 81 -7.147 4.986 -1.733 1.00 1.70 C ATOM 0 H MET A 81 -6.118 0.389 0.857 1.00 0.22 H new ATOM 0 HA MET A 81 -4.017 2.198 0.264 1.00 0.25 H new ATOM 0 HB2 MET A 81 -6.425 2.331 2.126 1.00 0.29 H new ATOM 0 HB3 MET A 81 -5.362 3.702 1.878 1.00 0.29 H new ATOM 0 HG2 MET A 81 -6.350 2.294 -0.597 1.00 0.36 H new ATOM 0 HG3 MET A 81 -7.531 3.230 0.297 1.00 0.36 H new ATOM 0 HE1 MET A 81 -6.936 5.903 -2.283 1.00 1.70 H new ATOM 0 HE2 MET A 81 -7.253 4.159 -2.435 1.00 1.70 H new ATOM 0 HE3 MET A 81 -8.073 5.105 -1.170 1.00 1.70 H new ATOM 324 N ALA A 82 -4.095 1.115 3.386 1.00 0.28 N ATOM 325 CA ALA A 82 -3.269 0.996 4.618 1.00 0.32 C ATOM 326 C ALA A 82 -1.920 0.353 4.279 1.00 0.30 C ATOM 327 O ALA A 82 -0.885 0.819 4.710 1.00 0.30 O ATOM 328 CB ALA A 82 -4.012 0.160 5.672 1.00 0.37 C ATOM 0 H ALA A 82 -5.005 0.657 3.433 1.00 0.28 H new ATOM 0 HA ALA A 82 -3.091 1.991 5.027 1.00 0.32 H new ATOM 0 HB1 ALA A 82 -3.399 0.079 6.570 1.00 0.37 H new ATOM 0 HB2 ALA A 82 -4.957 0.644 5.920 1.00 0.37 H new ATOM 0 HB3 ALA A 82 -4.207 -0.836 5.275 1.00 0.37 H new ATOM 334 N GLY A 83 -1.911 -0.716 3.520 1.00 0.28 N ATOM 335 CA GLY A 83 -0.611 -1.360 3.190 1.00 0.27 C ATOM 336 C GLY A 83 0.302 -0.334 2.522 1.00 0.23 C ATOM 337 O GLY A 83 1.452 -0.190 2.886 1.00 0.23 O ATOM 0 H GLY A 83 -2.737 -1.162 3.122 1.00 0.28 H new ATOM 0 HA2 GLY A 83 -0.143 -1.746 4.095 1.00 0.27 H new ATOM 0 HA3 GLY A 83 -0.770 -2.210 2.526 1.00 0.27 H new ATOM 341 N VAL A 84 -0.194 0.393 1.558 1.00 0.21 N ATOM 342 CA VAL A 84 0.672 1.414 0.901 1.00 0.19 C ATOM 343 C VAL A 84 1.192 2.386 1.966 1.00 0.20 C ATOM 344 O VAL A 84 2.369 2.683 2.034 1.00 0.19 O ATOM 345 CB VAL A 84 -0.144 2.186 -0.139 1.00 0.22 C ATOM 346 CG1 VAL A 84 0.735 3.259 -0.783 1.00 0.28 C ATOM 347 CG2 VAL A 84 -0.641 1.221 -1.218 1.00 0.27 C ATOM 0 H VAL A 84 -1.147 0.327 1.201 1.00 0.21 H new ATOM 0 HA VAL A 84 1.510 0.923 0.407 1.00 0.19 H new ATOM 0 HB VAL A 84 -0.997 2.658 0.348 1.00 0.22 H new ATOM 0 HG11 VAL A 84 0.154 3.809 -1.524 1.00 0.28 H new ATOM 0 HG12 VAL A 84 1.090 3.947 -0.016 1.00 0.28 H new ATOM 0 HG13 VAL A 84 1.589 2.787 -1.269 1.00 0.28 H new ATOM 0 HG21 VAL A 84 -1.222 1.771 -1.958 1.00 0.27 H new ATOM 0 HG22 VAL A 84 0.212 0.748 -1.704 1.00 0.27 H new ATOM 0 HG23 VAL A 84 -1.268 0.455 -0.761 1.00 0.27 H new ATOM 357 N ILE A 85 0.317 2.872 2.808 1.00 0.23 N ATOM 358 CA ILE A 85 0.747 3.812 3.883 1.00 0.27 C ATOM 359 C ILE A 85 1.822 3.152 4.752 1.00 0.27 C ATOM 360 O ILE A 85 2.838 3.746 5.059 1.00 0.28 O ATOM 361 CB ILE A 85 -0.458 4.179 4.750 1.00 0.33 C ATOM 362 CG1 ILE A 85 -1.499 4.901 3.892 1.00 0.67 C ATOM 363 CG2 ILE A 85 -0.009 5.099 5.885 1.00 0.75 C ATOM 364 CD1 ILE A 85 -2.890 4.695 4.495 1.00 1.20 C ATOM 0 H ILE A 85 -0.680 2.657 2.796 1.00 0.23 H new ATOM 0 HA ILE A 85 1.158 4.714 3.429 1.00 0.27 H new ATOM 0 HB ILE A 85 -0.895 3.272 5.169 1.00 0.33 H new ATOM 0 HG12 ILE A 85 -1.268 5.965 3.840 1.00 0.67 H new ATOM 0 HG13 ILE A 85 -1.473 4.519 2.872 1.00 0.67 H new ATOM 0 HG21 ILE A 85 -0.868 5.360 6.503 1.00 0.75 H new ATOM 0 HG22 ILE A 85 0.735 4.587 6.496 1.00 0.75 H new ATOM 0 HG23 ILE A 85 0.427 6.006 5.467 1.00 0.75 H new ATOM 0 HD11 ILE A 85 -3.631 5.209 3.884 1.00 1.20 H new ATOM 0 HD12 ILE A 85 -3.120 3.630 4.524 1.00 1.20 H new ATOM 0 HD13 ILE A 85 -2.911 5.099 5.507 1.00 1.20 H new ATOM 376 N GLY A 86 1.601 1.929 5.161 1.00 0.29 N ATOM 377 CA GLY A 86 2.601 1.236 6.019 1.00 0.33 C ATOM 378 C GLY A 86 3.955 1.205 5.312 1.00 0.30 C ATOM 379 O GLY A 86 4.974 1.513 5.896 1.00 0.33 O ATOM 0 H GLY A 86 0.770 1.382 4.936 1.00 0.29 H new ATOM 0 HA2 GLY A 86 2.692 1.750 6.976 1.00 0.33 H new ATOM 0 HA3 GLY A 86 2.269 0.220 6.233 1.00 0.33 H new ATOM 383 N THR A 87 3.982 0.839 4.060 1.00 0.25 N ATOM 384 CA THR A 87 5.281 0.802 3.338 1.00 0.25 C ATOM 385 C THR A 87 5.925 2.186 3.414 1.00 0.26 C ATOM 386 O THR A 87 7.090 2.322 3.732 1.00 0.32 O ATOM 387 CB THR A 87 5.049 0.420 1.875 1.00 0.24 C ATOM 388 OG1 THR A 87 4.445 -0.865 1.816 1.00 0.34 O ATOM 389 CG2 THR A 87 6.388 0.392 1.135 1.00 0.31 C ATOM 0 H THR A 87 3.167 0.566 3.511 1.00 0.25 H new ATOM 0 HA THR A 87 5.938 0.062 3.796 1.00 0.25 H new ATOM 0 HB THR A 87 4.393 1.153 1.405 1.00 0.24 H new ATOM 0 HG1 THR A 87 3.507 -0.798 2.091 1.00 0.34 H new ATOM 0 HG21 THR A 87 6.222 0.120 0.093 1.00 0.31 H new ATOM 0 HG22 THR A 87 6.851 1.378 1.183 1.00 0.31 H new ATOM 0 HG23 THR A 87 7.046 -0.341 1.601 1.00 0.31 H new ATOM 397 N ILE A 88 5.172 3.219 3.141 1.00 0.24 N ATOM 398 CA ILE A 88 5.746 4.592 3.220 1.00 0.33 C ATOM 399 C ILE A 88 6.297 4.809 4.630 1.00 0.39 C ATOM 400 O ILE A 88 7.407 5.269 4.813 1.00 0.47 O ATOM 401 CB ILE A 88 4.653 5.623 2.931 1.00 0.37 C ATOM 402 CG1 ILE A 88 4.260 5.544 1.454 1.00 0.39 C ATOM 403 CG2 ILE A 88 5.177 7.025 3.243 1.00 0.47 C ATOM 404 CD1 ILE A 88 3.185 6.590 1.154 1.00 0.49 C ATOM 0 H ILE A 88 4.190 3.171 2.868 1.00 0.24 H new ATOM 0 HA ILE A 88 6.544 4.706 2.486 1.00 0.33 H new ATOM 0 HB ILE A 88 3.783 5.415 3.553 1.00 0.37 H new ATOM 0 HG12 ILE A 88 5.134 5.715 0.825 1.00 0.39 H new ATOM 0 HG13 ILE A 88 3.888 4.547 1.219 1.00 0.39 H new ATOM 0 HG21 ILE A 88 4.398 7.759 3.037 1.00 0.47 H new ATOM 0 HG22 ILE A 88 5.460 7.082 4.294 1.00 0.47 H new ATOM 0 HG23 ILE A 88 6.047 7.235 2.621 1.00 0.47 H new ATOM 0 HD11 ILE A 88 2.906 6.533 0.102 1.00 0.49 H new ATOM 0 HD12 ILE A 88 2.308 6.399 1.773 1.00 0.49 H new ATOM 0 HD13 ILE A 88 3.574 7.584 1.373 1.00 0.49 H new ATOM 416 N LEU A 89 5.529 4.464 5.628 1.00 0.39 N ATOM 417 CA LEU A 89 6.002 4.629 7.029 1.00 0.49 C ATOM 418 C LEU A 89 7.313 3.849 7.195 1.00 0.53 C ATOM 419 O LEU A 89 8.281 4.344 7.737 1.00 0.62 O ATOM 420 CB LEU A 89 4.906 4.119 7.994 1.00 0.53 C ATOM 421 CG LEU A 89 5.421 2.983 8.892 1.00 0.59 C ATOM 422 CD1 LEU A 89 6.473 3.531 9.856 1.00 0.68 C ATOM 423 CD2 LEU A 89 4.254 2.397 9.690 1.00 0.65 C ATOM 0 H LEU A 89 4.592 4.074 5.531 1.00 0.39 H new ATOM 0 HA LEU A 89 6.192 5.677 7.260 1.00 0.49 H new ATOM 0 HB2 LEU A 89 4.556 4.943 8.615 1.00 0.53 H new ATOM 0 HB3 LEU A 89 4.050 3.768 7.419 1.00 0.53 H new ATOM 0 HG LEU A 89 5.867 2.204 8.273 1.00 0.59 H new ATOM 0 HD11 LEU A 89 6.838 2.725 10.493 1.00 0.68 H new ATOM 0 HD12 LEU A 89 7.304 3.950 9.288 1.00 0.68 H new ATOM 0 HD13 LEU A 89 6.028 4.310 10.476 1.00 0.68 H new ATOM 0 HD21 LEU A 89 4.617 1.591 10.328 1.00 0.65 H new ATOM 0 HD22 LEU A 89 3.809 3.176 10.309 1.00 0.65 H new ATOM 0 HD23 LEU A 89 3.504 2.006 9.003 1.00 0.65 H new ATOM 435 N LEU A 90 7.343 2.632 6.726 1.00 0.49 N ATOM 436 CA LEU A 90 8.586 1.812 6.847 1.00 0.57 C ATOM 437 C LEU A 90 9.745 2.559 6.187 1.00 0.60 C ATOM 438 O LEU A 90 10.818 2.675 6.744 1.00 0.71 O ATOM 439 CB LEU A 90 8.391 0.457 6.156 1.00 0.56 C ATOM 440 CG LEU A 90 8.988 -0.649 7.027 1.00 1.24 C ATOM 441 CD1 LEU A 90 8.707 -2.010 6.390 1.00 1.76 C ATOM 442 CD2 LEU A 90 10.500 -0.443 7.145 1.00 1.92 C ATOM 0 H LEU A 90 6.561 2.168 6.264 1.00 0.49 H new ATOM 0 HA LEU A 90 8.806 1.644 7.901 1.00 0.57 H new ATOM 0 HB2 LEU A 90 7.330 0.271 5.989 1.00 0.56 H new ATOM 0 HB3 LEU A 90 8.871 0.463 5.177 1.00 0.56 H new ATOM 0 HG LEU A 90 8.537 -0.614 8.019 1.00 1.24 H new ATOM 0 HD11 LEU A 90 9.133 -2.798 7.012 1.00 1.76 H new ATOM 0 HD12 LEU A 90 7.630 -2.157 6.306 1.00 1.76 H new ATOM 0 HD13 LEU A 90 9.157 -2.047 5.398 1.00 1.76 H new ATOM 0 HD21 LEU A 90 10.927 -1.231 7.766 1.00 1.92 H new ATOM 0 HD22 LEU A 90 10.951 -0.478 6.153 1.00 1.92 H new ATOM 0 HD23 LEU A 90 10.701 0.527 7.600 1.00 1.92 H new ATOM 454 N ILE A 91 9.537 3.072 5.005 1.00 0.55 N ATOM 455 CA ILE A 91 10.630 3.814 4.318 1.00 0.65 C ATOM 456 C ILE A 91 11.095 4.956 5.214 1.00 0.75 C ATOM 457 O ILE A 91 12.277 5.153 5.414 1.00 0.87 O ATOM 458 CB ILE A 91 10.115 4.381 2.994 1.00 0.63 C ATOM 459 CG1 ILE A 91 9.711 3.229 2.070 1.00 0.58 C ATOM 460 CG2 ILE A 91 11.220 5.202 2.327 1.00 0.75 C ATOM 461 CD1 ILE A 91 9.169 3.797 0.757 1.00 0.66 C ATOM 0 H ILE A 91 8.660 3.009 4.487 1.00 0.55 H new ATOM 0 HA ILE A 91 11.462 3.139 4.118 1.00 0.65 H new ATOM 0 HB ILE A 91 9.251 5.018 3.183 1.00 0.63 H new ATOM 0 HG12 ILE A 91 10.570 2.587 1.874 1.00 0.58 H new ATOM 0 HG13 ILE A 91 8.954 2.610 2.552 1.00 0.58 H new ATOM 0 HG21 ILE A 91 10.854 5.606 1.383 1.00 0.75 H new ATOM 0 HG22 ILE A 91 11.512 6.021 2.984 1.00 0.75 H new ATOM 0 HG23 ILE A 91 12.083 4.564 2.138 1.00 0.75 H new ATOM 0 HD11 ILE A 91 8.881 2.978 0.098 1.00 0.66 H new ATOM 0 HD12 ILE A 91 8.299 4.421 0.962 1.00 0.66 H new ATOM 0 HD13 ILE A 91 9.940 4.397 0.274 1.00 0.66 H new ATOM 473 N SER A 92 10.186 5.711 5.764 1.00 0.73 N ATOM 474 CA SER A 92 10.608 6.826 6.650 1.00 0.87 C ATOM 475 C SER A 92 11.463 6.248 7.778 1.00 0.94 C ATOM 476 O SER A 92 12.534 6.742 8.072 1.00 1.07 O ATOM 477 CB SER A 92 9.373 7.510 7.238 1.00 0.86 C ATOM 478 OG SER A 92 8.874 8.459 6.306 1.00 1.29 O ATOM 0 H SER A 92 9.179 5.605 5.639 1.00 0.73 H new ATOM 0 HA SER A 92 11.181 7.560 6.084 1.00 0.87 H new ATOM 0 HB2 SER A 92 8.607 6.769 7.466 1.00 0.86 H new ATOM 0 HB3 SER A 92 9.628 8.003 8.176 1.00 0.86 H new ATOM 0 HG SER A 92 8.081 8.898 6.679 1.00 1.29 H new ATOM 484 N TYR A 93 11.010 5.191 8.400 1.00 0.89 N ATOM 485 CA TYR A 93 11.816 4.575 9.492 1.00 1.00 C ATOM 486 C TYR A 93 13.192 4.189 8.941 1.00 1.05 C ATOM 487 O TYR A 93 14.214 4.486 9.528 1.00 1.18 O ATOM 488 CB TYR A 93 11.103 3.323 10.008 1.00 0.96 C ATOM 489 CG TYR A 93 11.545 3.037 11.424 1.00 1.27 C ATOM 490 CD1 TYR A 93 11.303 3.976 12.436 1.00 1.62 C ATOM 491 CD2 TYR A 93 12.194 1.835 11.725 1.00 2.13 C ATOM 492 CE1 TYR A 93 11.712 3.710 13.748 1.00 1.95 C ATOM 493 CE2 TYR A 93 12.603 1.569 13.038 1.00 2.53 C ATOM 494 CZ TYR A 93 12.362 2.507 14.048 1.00 2.15 C ATOM 495 OH TYR A 93 12.765 2.245 15.342 1.00 2.64 O ATOM 0 H TYR A 93 10.122 4.731 8.200 1.00 0.89 H new ATOM 0 HA TYR A 93 11.933 5.286 10.310 1.00 1.00 H new ATOM 0 HB2 TYR A 93 10.023 3.467 9.975 1.00 0.96 H new ATOM 0 HB3 TYR A 93 11.330 2.472 9.366 1.00 0.96 H new ATOM 0 HD1 TYR A 93 10.801 4.904 12.204 1.00 1.62 H new ATOM 0 HD2 TYR A 93 12.380 1.112 10.945 1.00 2.13 H new ATOM 0 HE1 TYR A 93 11.526 4.433 14.529 1.00 1.95 H new ATOM 0 HE2 TYR A 93 13.104 0.641 13.271 1.00 2.53 H new ATOM 0 HH TYR A 93 13.199 1.367 15.378 1.00 2.64 H new ATOM 505 N GLY A 94 13.225 3.535 7.807 1.00 0.97 N ATOM 506 CA GLY A 94 14.528 3.139 7.207 1.00 1.05 C ATOM 507 C GLY A 94 15.384 4.384 6.989 1.00 1.16 C ATOM 508 O GLY A 94 16.551 4.420 7.325 1.00 1.29 O ATOM 0 H GLY A 94 12.401 3.259 7.272 1.00 0.97 H new ATOM 0 HA2 GLY A 94 15.045 2.439 7.863 1.00 1.05 H new ATOM 0 HA3 GLY A 94 14.364 2.626 6.259 1.00 1.05 H new ATOM 512 N ILE A 95 14.807 5.409 6.424 1.00 1.14 N ATOM 513 CA ILE A 95 15.585 6.659 6.178 1.00 1.29 C ATOM 514 C ILE A 95 16.157 7.162 7.510 1.00 1.41 C ATOM 515 O ILE A 95 17.321 7.497 7.608 1.00 1.55 O ATOM 516 CB ILE A 95 14.665 7.726 5.548 1.00 1.28 C ATOM 517 CG1 ILE A 95 14.720 7.610 4.020 1.00 1.74 C ATOM 518 CG2 ILE A 95 15.117 9.137 5.949 1.00 1.77 C ATOM 519 CD1 ILE A 95 16.151 7.862 3.542 1.00 2.19 C ATOM 0 H ILE A 95 13.833 5.436 6.122 1.00 1.14 H new ATOM 0 HA ILE A 95 16.406 6.459 5.489 1.00 1.29 H new ATOM 0 HB ILE A 95 13.649 7.559 5.907 1.00 1.28 H new ATOM 0 HG12 ILE A 95 14.390 6.619 3.707 1.00 1.74 H new ATOM 0 HG13 ILE A 95 14.041 8.331 3.565 1.00 1.74 H new ATOM 0 HG21 ILE A 95 14.455 9.874 5.494 1.00 1.77 H new ATOM 0 HG22 ILE A 95 15.080 9.236 7.034 1.00 1.77 H new ATOM 0 HG23 ILE A 95 16.137 9.304 5.604 1.00 1.77 H new ATOM 0 HD11 ILE A 95 16.192 7.780 2.456 1.00 2.19 H new ATOM 0 HD12 ILE A 95 16.464 8.862 3.842 1.00 2.19 H new ATOM 0 HD13 ILE A 95 16.818 7.124 3.987 1.00 2.19 H new ATOM 531 N ARG A 96 15.350 7.214 8.534 1.00 1.37 N ATOM 532 CA ARG A 96 15.856 7.694 9.852 1.00 1.51 C ATOM 533 C ARG A 96 17.042 6.831 10.287 1.00 1.58 C ATOM 534 O ARG A 96 18.068 7.333 10.701 1.00 1.73 O ATOM 535 CB ARG A 96 14.743 7.600 10.901 1.00 1.46 C ATOM 536 CG ARG A 96 13.857 8.845 10.815 1.00 1.73 C ATOM 537 CD ARG A 96 12.389 8.427 10.730 1.00 2.03 C ATOM 538 NE ARG A 96 12.062 7.529 11.874 1.00 2.00 N ATOM 539 CZ ARG A 96 10.816 7.281 12.172 1.00 2.45 C ATOM 540 NH1 ARG A 96 10.027 6.744 11.281 1.00 3.14 N ATOM 541 NH2 ARG A 96 10.359 7.567 13.359 1.00 2.76 N ATOM 0 H ARG A 96 14.366 6.946 8.516 1.00 1.37 H new ATOM 0 HA ARG A 96 16.174 8.732 9.759 1.00 1.51 H new ATOM 0 HB2 ARG A 96 14.146 6.703 10.735 1.00 1.46 H new ATOM 0 HB3 ARG A 96 15.174 7.515 11.898 1.00 1.46 H new ATOM 0 HG2 ARG A 96 14.015 9.477 11.689 1.00 1.73 H new ATOM 0 HG3 ARG A 96 14.128 9.437 9.941 1.00 1.73 H new ATOM 0 HD2 ARG A 96 11.747 9.308 10.750 1.00 2.03 H new ATOM 0 HD3 ARG A 96 12.199 7.916 9.786 1.00 2.03 H new ATOM 0 HE ARG A 96 12.812 7.109 12.423 1.00 2.00 H new ATOM 0 HH11 ARG A 96 10.385 6.519 10.353 1.00 3.14 H new ATOM 0 HH12 ARG A 96 9.053 6.550 11.513 1.00 3.14 H new ATOM 0 HH21 ARG A 96 10.976 7.985 14.056 1.00 2.76 H new ATOM 0 HH22 ARG A 96 9.385 7.373 13.591 1.00 2.76 H new ATOM 555 N ARG A 97 16.910 5.536 10.197 1.00 1.50 N ATOM 556 CA ARG A 97 18.030 4.642 10.607 1.00 1.59 C ATOM 557 C ARG A 97 19.288 4.986 9.807 1.00 1.69 C ATOM 558 O ARG A 97 20.365 5.115 10.353 1.00 1.84 O ATOM 559 CB ARG A 97 17.647 3.184 10.352 1.00 1.50 C ATOM 560 CG ARG A 97 18.849 2.282 10.643 1.00 1.77 C ATOM 561 CD ARG A 97 19.389 1.703 9.334 1.00 2.23 C ATOM 562 NE ARG A 97 19.827 0.296 9.555 1.00 2.70 N ATOM 563 CZ ARG A 97 20.030 -0.493 8.536 1.00 3.07 C ATOM 564 NH1 ARG A 97 20.802 -0.107 7.557 1.00 3.58 N ATOM 565 NH2 ARG A 97 19.462 -1.667 8.496 1.00 3.56 N ATOM 0 H ARG A 97 16.075 5.058 9.857 1.00 1.50 H new ATOM 0 HA ARG A 97 18.228 4.784 11.669 1.00 1.59 H new ATOM 0 HB2 ARG A 97 16.806 2.902 10.985 1.00 1.50 H new ATOM 0 HB3 ARG A 97 17.325 3.057 9.318 1.00 1.50 H new ATOM 0 HG2 ARG A 97 19.629 2.851 11.149 1.00 1.77 H new ATOM 0 HG3 ARG A 97 18.556 1.475 11.315 1.00 1.77 H new ATOM 0 HD2 ARG A 97 18.619 1.738 8.563 1.00 2.23 H new ATOM 0 HD3 ARG A 97 20.225 2.303 8.976 1.00 2.23 H new ATOM 0 HE ARG A 97 19.968 -0.051 10.504 1.00 2.70 H new ATOM 0 HH11 ARG A 97 21.246 0.811 7.589 1.00 3.58 H new ATOM 0 HH12 ARG A 97 20.961 -0.723 6.760 1.00 3.58 H new ATOM 0 HH21 ARG A 97 18.859 -1.968 9.262 1.00 3.56 H new ATOM 0 HH22 ARG A 97 19.621 -2.284 7.699 1.00 3.56 H new ATOM 946 N GLY B 79 -5.642 -7.556 -0.269 1.00 0.30 N ATOM 947 CA GLY B 79 -5.590 -6.175 -0.826 1.00 0.28 C ATOM 948 C GLY B 79 -4.458 -5.404 -0.148 1.00 0.22 C ATOM 949 O GLY B 79 -3.655 -4.764 -0.797 1.00 0.23 O ATOM 0 HA2 GLY B 79 -5.428 -6.210 -1.903 1.00 0.28 H new ATOM 0 HA3 GLY B 79 -6.541 -5.668 -0.663 1.00 0.28 H new ATOM 953 N VAL B 80 -4.379 -5.470 1.154 1.00 0.22 N ATOM 954 CA VAL B 80 -3.287 -4.750 1.866 1.00 0.23 C ATOM 955 C VAL B 80 -1.941 -5.237 1.325 1.00 0.22 C ATOM 956 O VAL B 80 -1.070 -4.454 0.990 1.00 0.23 O ATOM 957 CB VAL B 80 -3.382 -5.044 3.365 1.00 0.27 C ATOM 958 CG1 VAL B 80 -2.238 -4.340 4.098 1.00 0.33 C ATOM 959 CG2 VAL B 80 -4.724 -4.528 3.898 1.00 0.30 C ATOM 0 H VAL B 80 -5.021 -5.990 1.752 1.00 0.22 H new ATOM 0 HA VAL B 80 -3.378 -3.676 1.706 1.00 0.23 H new ATOM 0 HB VAL B 80 -3.311 -6.119 3.531 1.00 0.27 H new ATOM 0 HG11 VAL B 80 -2.306 -4.550 5.165 1.00 0.33 H new ATOM 0 HG12 VAL B 80 -1.284 -4.703 3.717 1.00 0.33 H new ATOM 0 HG13 VAL B 80 -2.308 -3.265 3.934 1.00 0.33 H new ATOM 0 HG21 VAL B 80 -4.796 -4.736 4.966 1.00 0.30 H new ATOM 0 HG22 VAL B 80 -4.792 -3.453 3.732 1.00 0.30 H new ATOM 0 HG23 VAL B 80 -5.540 -5.028 3.376 1.00 0.30 H new ATOM 969 N MET B 81 -1.774 -6.527 1.217 1.00 0.22 N ATOM 970 CA MET B 81 -0.499 -7.076 0.678 1.00 0.23 C ATOM 971 C MET B 81 -0.252 -6.508 -0.721 1.00 0.24 C ATOM 972 O MET B 81 0.831 -6.064 -1.043 1.00 0.25 O ATOM 973 CB MET B 81 -0.588 -8.602 0.604 1.00 0.26 C ATOM 974 CG MET B 81 -0.752 -9.172 2.013 1.00 0.32 C ATOM 975 SD MET B 81 0.750 -10.066 2.482 1.00 1.15 S ATOM 976 CE MET B 81 -0.001 -11.703 2.647 1.00 1.83 C ATOM 0 H MET B 81 -2.469 -7.226 1.480 1.00 0.22 H new ATOM 0 HA MET B 81 0.324 -6.795 1.335 1.00 0.23 H new ATOM 0 HB2 MET B 81 -1.431 -8.898 -0.020 1.00 0.26 H new ATOM 0 HB3 MET B 81 0.310 -9.007 0.139 1.00 0.26 H new ATOM 0 HG2 MET B 81 -0.945 -8.367 2.722 1.00 0.32 H new ATOM 0 HG3 MET B 81 -1.612 -9.841 2.048 1.00 0.32 H new ATOM 0 HE1 MET B 81 0.762 -12.426 2.937 1.00 1.83 H new ATOM 0 HE2 MET B 81 -0.779 -11.671 3.410 1.00 1.83 H new ATOM 0 HE3 MET B 81 -0.439 -12.000 1.694 1.00 1.83 H new ATOM 986 N ALA B 82 -1.257 -6.526 -1.556 1.00 0.25 N ATOM 987 CA ALA B 82 -1.093 -5.996 -2.939 1.00 0.27 C ATOM 988 C ALA B 82 -0.621 -4.539 -2.880 1.00 0.26 C ATOM 989 O ALA B 82 0.297 -4.155 -3.577 1.00 0.27 O ATOM 990 CB ALA B 82 -2.421 -6.100 -3.705 1.00 0.31 C ATOM 0 H ALA B 82 -2.186 -6.886 -1.338 1.00 0.25 H new ATOM 0 HA ALA B 82 -0.344 -6.588 -3.465 1.00 0.27 H new ATOM 0 HB1 ALA B 82 -2.290 -5.710 -4.714 1.00 0.31 H new ATOM 0 HB2 ALA B 82 -2.731 -7.144 -3.756 1.00 0.31 H new ATOM 0 HB3 ALA B 82 -3.186 -5.520 -3.188 1.00 0.31 H new ATOM 996 N GLY B 83 -1.227 -3.717 -2.058 1.00 0.25 N ATOM 997 CA GLY B 83 -0.781 -2.299 -1.982 1.00 0.26 C ATOM 998 C GLY B 83 0.704 -2.269 -1.628 1.00 0.24 C ATOM 999 O GLY B 83 1.485 -1.569 -2.244 1.00 0.24 O ATOM 0 H GLY B 83 -2.002 -3.967 -1.444 1.00 0.25 H new ATOM 0 HA2 GLY B 83 -0.952 -1.798 -2.935 1.00 0.26 H new ATOM 0 HA3 GLY B 83 -1.359 -1.761 -1.231 1.00 0.26 H new ATOM 1003 N VAL B 84 1.104 -3.029 -0.645 1.00 0.22 N ATOM 1004 CA VAL B 84 2.544 -3.046 -0.261 1.00 0.21 C ATOM 1005 C VAL B 84 3.391 -3.436 -1.477 1.00 0.21 C ATOM 1006 O VAL B 84 4.386 -2.805 -1.777 1.00 0.21 O ATOM 1007 CB VAL B 84 2.762 -4.066 0.855 1.00 0.23 C ATOM 1008 CG1 VAL B 84 4.237 -4.067 1.264 1.00 0.28 C ATOM 1009 CG2 VAL B 84 1.900 -3.692 2.061 1.00 0.31 C ATOM 0 H VAL B 84 0.498 -3.637 -0.093 1.00 0.22 H new ATOM 0 HA VAL B 84 2.838 -2.056 0.087 1.00 0.21 H new ATOM 0 HB VAL B 84 2.482 -5.058 0.501 1.00 0.23 H new ATOM 0 HG11 VAL B 84 4.393 -4.795 2.060 1.00 0.28 H new ATOM 0 HG12 VAL B 84 4.853 -4.332 0.404 1.00 0.28 H new ATOM 0 HG13 VAL B 84 4.517 -3.075 1.619 1.00 0.28 H new ATOM 0 HG21 VAL B 84 2.055 -4.419 2.858 1.00 0.31 H new ATOM 0 HG22 VAL B 84 2.181 -2.700 2.415 1.00 0.31 H new ATOM 0 HG23 VAL B 84 0.849 -3.690 1.771 1.00 0.31 H new ATOM 1019 N ILE B 85 3.011 -4.469 -2.180 1.00 0.23 N ATOM 1020 CA ILE B 85 3.801 -4.889 -3.371 1.00 0.25 C ATOM 1021 C ILE B 85 3.909 -3.723 -4.359 1.00 0.26 C ATOM 1022 O ILE B 85 4.974 -3.417 -4.854 1.00 0.26 O ATOM 1023 CB ILE B 85 3.109 -6.071 -4.053 1.00 0.30 C ATOM 1024 CG1 ILE B 85 3.037 -7.250 -3.079 1.00 0.32 C ATOM 1025 CG2 ILE B 85 3.905 -6.484 -5.294 1.00 0.40 C ATOM 1026 CD1 ILE B 85 2.071 -8.304 -3.625 1.00 1.06 C ATOM 0 H ILE B 85 2.189 -5.039 -1.981 1.00 0.23 H new ATOM 0 HA ILE B 85 4.800 -5.185 -3.052 1.00 0.25 H new ATOM 0 HB ILE B 85 2.101 -5.780 -4.349 1.00 0.30 H new ATOM 0 HG12 ILE B 85 4.027 -7.684 -2.943 1.00 0.32 H new ATOM 0 HG13 ILE B 85 2.702 -6.907 -2.100 1.00 0.32 H new ATOM 0 HG21 ILE B 85 3.411 -7.326 -5.779 1.00 0.40 H new ATOM 0 HG22 ILE B 85 3.958 -5.645 -5.988 1.00 0.40 H new ATOM 0 HG23 ILE B 85 4.913 -6.775 -4.999 1.00 0.40 H new ATOM 0 HD11 ILE B 85 2.019 -9.144 -2.932 1.00 1.06 H new ATOM 0 HD12 ILE B 85 1.080 -7.865 -3.738 1.00 1.06 H new ATOM 0 HD13 ILE B 85 2.425 -8.655 -4.594 1.00 1.06 H new ATOM 1038 N GLY B 86 2.815 -3.068 -4.650 1.00 0.27 N ATOM 1039 CA GLY B 86 2.868 -1.924 -5.603 1.00 0.30 C ATOM 1040 C GLY B 86 3.866 -0.885 -5.093 1.00 0.27 C ATOM 1041 O GLY B 86 4.703 -0.399 -5.827 1.00 0.29 O ATOM 0 H GLY B 86 1.892 -3.276 -4.270 1.00 0.27 H new ATOM 0 HA2 GLY B 86 3.164 -2.274 -6.592 1.00 0.30 H new ATOM 0 HA3 GLY B 86 1.880 -1.476 -5.706 1.00 0.30 H new ATOM 1045 N THR B 87 3.785 -0.544 -3.837 1.00 0.24 N ATOM 1046 CA THR B 87 4.731 0.459 -3.272 1.00 0.24 C ATOM 1047 C THR B 87 6.167 -0.020 -3.489 1.00 0.24 C ATOM 1048 O THR B 87 7.021 0.725 -3.928 1.00 0.28 O ATOM 1049 CB THR B 87 4.467 0.628 -1.774 1.00 0.25 C ATOM 1050 OG1 THR B 87 3.090 0.918 -1.568 1.00 0.32 O ATOM 1051 CG2 THR B 87 5.320 1.778 -1.234 1.00 0.28 C ATOM 0 H THR B 87 3.103 -0.917 -3.176 1.00 0.24 H new ATOM 0 HA THR B 87 4.587 1.417 -3.772 1.00 0.24 H new ATOM 0 HB THR B 87 4.726 -0.292 -1.250 1.00 0.25 H new ATOM 0 HG1 THR B 87 2.569 0.090 -1.627 1.00 0.32 H new ATOM 0 HG21 THR B 87 5.133 1.900 -0.167 1.00 0.28 H new ATOM 0 HG22 THR B 87 6.375 1.555 -1.395 1.00 0.28 H new ATOM 0 HG23 THR B 87 5.060 2.699 -1.755 1.00 0.28 H new ATOM 1059 N ILE B 88 6.442 -1.260 -3.187 1.00 0.23 N ATOM 1060 CA ILE B 88 7.825 -1.780 -3.378 1.00 0.29 C ATOM 1061 C ILE B 88 8.236 -1.587 -4.837 1.00 0.33 C ATOM 1062 O ILE B 88 9.314 -1.106 -5.128 1.00 0.40 O ATOM 1063 CB ILE B 88 7.870 -3.267 -3.025 1.00 0.33 C ATOM 1064 CG1 ILE B 88 7.759 -3.431 -1.507 1.00 0.34 C ATOM 1065 CG2 ILE B 88 9.193 -3.865 -3.505 1.00 0.40 C ATOM 1066 CD1 ILE B 88 7.822 -4.916 -1.148 1.00 0.41 C ATOM 0 H ILE B 88 5.771 -1.933 -2.817 1.00 0.23 H new ATOM 0 HA ILE B 88 8.512 -1.238 -2.728 1.00 0.29 H new ATOM 0 HB ILE B 88 7.041 -3.782 -3.510 1.00 0.33 H new ATOM 0 HG12 ILE B 88 8.567 -2.892 -1.012 1.00 0.34 H new ATOM 0 HG13 ILE B 88 6.823 -2.999 -1.151 1.00 0.34 H new ATOM 0 HG21 ILE B 88 9.226 -4.925 -3.254 1.00 0.40 H new ATOM 0 HG22 ILE B 88 9.276 -3.746 -4.585 1.00 0.40 H new ATOM 0 HG23 ILE B 88 10.022 -3.351 -3.019 1.00 0.40 H new ATOM 0 HD11 ILE B 88 7.743 -5.033 -0.067 1.00 0.41 H new ATOM 0 HD12 ILE B 88 6.999 -5.442 -1.631 1.00 0.41 H new ATOM 0 HD13 ILE B 88 8.769 -5.333 -1.490 1.00 0.41 H new ATOM 1078 N LEU B 89 7.385 -1.944 -5.760 1.00 0.33 N ATOM 1079 CA LEU B 89 7.733 -1.762 -7.193 1.00 0.41 C ATOM 1080 C LEU B 89 8.054 -0.279 -7.419 1.00 0.44 C ATOM 1081 O LEU B 89 9.048 0.067 -8.025 1.00 0.51 O ATOM 1082 CB LEU B 89 6.543 -2.232 -8.063 1.00 0.44 C ATOM 1083 CG LEU B 89 6.148 -1.166 -9.089 1.00 0.76 C ATOM 1084 CD1 LEU B 89 7.275 -0.997 -10.110 1.00 1.14 C ATOM 1085 CD2 LEU B 89 4.868 -1.598 -9.809 1.00 1.06 C ATOM 0 H LEU B 89 6.467 -2.352 -5.582 1.00 0.33 H new ATOM 0 HA LEU B 89 8.604 -2.355 -7.472 1.00 0.41 H new ATOM 0 HB2 LEU B 89 6.809 -3.155 -8.578 1.00 0.44 H new ATOM 0 HB3 LEU B 89 5.690 -2.458 -7.424 1.00 0.44 H new ATOM 0 HG LEU B 89 5.975 -0.219 -8.579 1.00 0.76 H new ATOM 0 HD11 LEU B 89 6.994 -0.238 -10.840 1.00 1.14 H new ATOM 0 HD12 LEU B 89 8.186 -0.688 -9.598 1.00 1.14 H new ATOM 0 HD13 LEU B 89 7.449 -1.944 -10.620 1.00 1.14 H new ATOM 0 HD21 LEU B 89 4.587 -0.839 -10.539 1.00 1.06 H new ATOM 0 HD22 LEU B 89 5.040 -2.546 -10.319 1.00 1.06 H new ATOM 0 HD23 LEU B 89 4.064 -1.717 -9.082 1.00 1.06 H new ATOM 1097 N LEU B 90 7.222 0.597 -6.921 1.00 0.40 N ATOM 1098 CA LEU B 90 7.486 2.055 -7.090 1.00 0.47 C ATOM 1099 C LEU B 90 8.860 2.387 -6.503 1.00 0.51 C ATOM 1100 O LEU B 90 9.660 3.068 -7.115 1.00 0.60 O ATOM 1101 CB LEU B 90 6.412 2.865 -6.354 1.00 0.47 C ATOM 1102 CG LEU B 90 6.285 4.248 -6.995 1.00 1.14 C ATOM 1103 CD1 LEU B 90 5.671 4.110 -8.390 1.00 2.02 C ATOM 1104 CD2 LEU B 90 5.384 5.133 -6.129 1.00 1.67 C ATOM 0 H LEU B 90 6.373 0.366 -6.406 1.00 0.40 H new ATOM 0 HA LEU B 90 7.464 2.307 -8.150 1.00 0.47 H new ATOM 0 HB2 LEU B 90 5.456 2.344 -6.397 1.00 0.47 H new ATOM 0 HB3 LEU B 90 6.674 2.964 -5.301 1.00 0.47 H new ATOM 0 HG LEU B 90 7.273 4.702 -7.075 1.00 1.14 H new ATOM 0 HD11 LEU B 90 5.580 5.096 -8.847 1.00 2.02 H new ATOM 0 HD12 LEU B 90 6.311 3.481 -9.009 1.00 2.02 H new ATOM 0 HD13 LEU B 90 4.684 3.655 -8.310 1.00 2.02 H new ATOM 0 HD21 LEU B 90 5.294 6.118 -6.586 1.00 1.67 H new ATOM 0 HD22 LEU B 90 4.396 4.679 -6.049 1.00 1.67 H new ATOM 0 HD23 LEU B 90 5.819 5.233 -5.135 1.00 1.67 H new