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 180:sc= 0 (180deg=0) USER MOD Single : A 87 THR OG1 : rot -50:sc= -0.458 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 -112:sc=-0.00519 (180deg=-0.201) USER MOD Single : B 87 THR OG1 : rot 73:sc= -0.0483 USER MOD ----------------------------------------------------------------- ATOM 207 N LEU A 75 -13.522 -2.708 1.655 1.00 0.72 N ATOM 208 CA LEU A 75 -12.542 -3.242 2.646 1.00 0.69 C ATOM 209 C LEU A 75 -11.252 -3.603 1.917 1.00 0.58 C ATOM 210 O LEU A 75 -10.171 -3.255 2.349 1.00 0.50 O ATOM 211 CB LEU A 75 -13.095 -4.499 3.334 1.00 0.82 C ATOM 212 CG LEU A 75 -13.649 -4.156 4.722 1.00 0.88 C ATOM 213 CD1 LEU A 75 -13.843 -5.449 5.514 1.00 0.87 C ATOM 214 CD2 LEU A 75 -12.668 -3.253 5.474 1.00 1.02 C ATOM 0 HA LEU A 75 -12.356 -2.481 3.404 1.00 0.69 H new ATOM 0 HB2 LEU A 75 -13.882 -4.939 2.721 1.00 0.82 H new ATOM 0 HB3 LEU A 75 -12.307 -5.246 3.426 1.00 0.82 H new ATOM 0 HG LEU A 75 -14.600 -3.635 4.609 1.00 0.88 H new ATOM 0 HD11 LEU A 75 -14.237 -5.214 6.503 1.00 0.87 H new ATOM 0 HD12 LEU A 75 -14.545 -6.096 4.988 1.00 0.87 H new ATOM 0 HD13 LEU A 75 -12.886 -5.960 5.617 1.00 0.87 H new ATOM 0 HD21 LEU A 75 -13.072 -3.016 6.458 1.00 1.02 H new ATOM 0 HD22 LEU A 75 -11.714 -3.768 5.588 1.00 1.02 H new ATOM 0 HD23 LEU A 75 -12.518 -2.331 4.912 1.00 1.02 H new ATOM 226 N ILE A 76 -11.345 -4.294 0.814 1.00 0.62 N ATOM 227 CA ILE A 76 -10.101 -4.654 0.085 1.00 0.57 C ATOM 228 C ILE A 76 -9.347 -3.365 -0.235 1.00 0.45 C ATOM 229 O ILE A 76 -8.162 -3.249 0.012 1.00 0.38 O ATOM 230 CB ILE A 76 -10.459 -5.378 -1.217 1.00 0.69 C ATOM 231 CG1 ILE A 76 -10.898 -6.809 -0.905 1.00 0.91 C ATOM 232 CG2 ILE A 76 -9.237 -5.415 -2.138 1.00 0.76 C ATOM 233 CD1 ILE A 76 -11.294 -7.510 -2.207 1.00 1.10 C ATOM 0 H ILE A 76 -12.215 -4.620 0.393 1.00 0.62 H new ATOM 0 HA ILE A 76 -9.482 -5.312 0.695 1.00 0.57 H new ATOM 0 HB ILE A 76 -11.272 -4.846 -1.711 1.00 0.69 H new ATOM 0 HG12 ILE A 76 -10.089 -7.352 -0.417 1.00 0.91 H new ATOM 0 HG13 ILE A 76 -11.739 -6.801 -0.212 1.00 0.91 H new ATOM 0 HG21 ILE A 76 -9.494 -5.930 -3.063 1.00 0.76 H new ATOM 0 HG22 ILE A 76 -8.922 -4.397 -2.365 1.00 0.76 H new ATOM 0 HG23 ILE A 76 -8.423 -5.944 -1.642 1.00 0.76 H new ATOM 0 HD11 ILE A 76 -11.608 -8.531 -1.990 1.00 1.10 H new ATOM 0 HD12 ILE A 76 -12.116 -6.970 -2.676 1.00 1.10 H new ATOM 0 HD13 ILE A 76 -10.440 -7.529 -2.884 1.00 1.10 H new ATOM 245 N ILE A 77 -10.030 -2.382 -0.757 1.00 0.44 N ATOM 246 CA ILE A 77 -9.352 -1.091 -1.059 1.00 0.36 C ATOM 247 C ILE A 77 -8.735 -0.541 0.233 1.00 0.28 C ATOM 248 O ILE A 77 -7.594 -0.126 0.260 1.00 0.25 O ATOM 249 CB ILE A 77 -10.381 -0.096 -1.625 1.00 0.39 C ATOM 250 CG1 ILE A 77 -10.495 -0.295 -3.138 1.00 1.21 C ATOM 251 CG2 ILE A 77 -9.944 1.347 -1.342 1.00 1.18 C ATOM 252 CD1 ILE A 77 -9.236 0.244 -3.821 1.00 1.58 C ATOM 0 H ILE A 77 -11.023 -2.417 -0.986 1.00 0.44 H new ATOM 0 HA ILE A 77 -8.565 -1.242 -1.798 1.00 0.36 H new ATOM 0 HB ILE A 77 -11.344 -0.276 -1.147 1.00 0.39 H new ATOM 0 HG12 ILE A 77 -10.621 -1.353 -3.368 1.00 1.21 H new ATOM 0 HG13 ILE A 77 -11.377 0.221 -3.518 1.00 1.21 H new ATOM 0 HG21 ILE A 77 -10.683 2.037 -1.749 1.00 1.18 H new ATOM 0 HG22 ILE A 77 -9.861 1.498 -0.266 1.00 1.18 H new ATOM 0 HG23 ILE A 77 -8.977 1.533 -1.810 1.00 1.18 H new ATOM 0 HD11 ILE A 77 -9.318 0.102 -4.899 1.00 1.58 H new ATOM 0 HD12 ILE A 77 -9.130 1.306 -3.602 1.00 1.58 H new ATOM 0 HD13 ILE A 77 -8.363 -0.292 -3.450 1.00 1.58 H new ATOM 264 N PHE A 78 -9.491 -0.525 1.302 1.00 0.31 N ATOM 265 CA PHE A 78 -8.950 0.011 2.586 1.00 0.32 C ATOM 266 C PHE A 78 -7.692 -0.762 2.986 1.00 0.30 C ATOM 267 O PHE A 78 -6.680 -0.182 3.326 1.00 0.30 O ATOM 268 CB PHE A 78 -9.999 -0.135 3.695 1.00 0.41 C ATOM 269 CG PHE A 78 -10.643 1.205 3.961 1.00 0.80 C ATOM 270 CD1 PHE A 78 -11.709 1.640 3.165 1.00 1.66 C ATOM 271 CD2 PHE A 78 -10.176 2.010 5.007 1.00 1.52 C ATOM 272 CE1 PHE A 78 -12.307 2.881 3.413 1.00 2.09 C ATOM 273 CE2 PHE A 78 -10.773 3.251 5.256 1.00 1.97 C ATOM 274 CZ PHE A 78 -11.838 3.687 4.459 1.00 1.95 C ATOM 0 H PHE A 78 -10.454 -0.858 1.340 1.00 0.31 H new ATOM 0 HA PHE A 78 -8.704 1.064 2.449 1.00 0.32 H new ATOM 0 HB2 PHE A 78 -10.756 -0.862 3.400 1.00 0.41 H new ATOM 0 HB3 PHE A 78 -9.532 -0.512 4.605 1.00 0.41 H new ATOM 0 HD1 PHE A 78 -12.070 1.018 2.359 1.00 1.66 H new ATOM 0 HD2 PHE A 78 -9.355 1.673 5.622 1.00 1.52 H new ATOM 0 HE1 PHE A 78 -13.129 3.217 2.799 1.00 2.09 H new ATOM 0 HE2 PHE A 78 -10.412 3.872 6.063 1.00 1.97 H new ATOM 0 HZ PHE A 78 -12.298 4.645 4.650 1.00 1.95 H new ATOM 284 N GLY A 79 -7.744 -2.065 2.945 1.00 0.31 N ATOM 285 CA GLY A 79 -6.545 -2.862 3.319 1.00 0.32 C ATOM 286 C GLY A 79 -5.371 -2.459 2.430 1.00 0.26 C ATOM 287 O GLY A 79 -4.275 -2.217 2.896 1.00 0.26 O ATOM 0 H GLY A 79 -8.562 -2.609 2.670 1.00 0.31 H new ATOM 0 HA2 GLY A 79 -6.296 -2.695 4.367 1.00 0.32 H new ATOM 0 HA3 GLY A 79 -6.752 -3.926 3.206 1.00 0.32 H new ATOM 291 N VAL A 80 -5.595 -2.384 1.147 1.00 0.23 N ATOM 292 CA VAL A 80 -4.494 -1.997 0.226 1.00 0.22 C ATOM 293 C VAL A 80 -3.947 -0.632 0.645 1.00 0.21 C ATOM 294 O VAL A 80 -2.752 -0.441 0.763 1.00 0.22 O ATOM 295 CB VAL A 80 -5.033 -1.931 -1.206 1.00 0.24 C ATOM 296 CG1 VAL A 80 -3.885 -1.642 -2.173 1.00 0.28 C ATOM 297 CG2 VAL A 80 -5.678 -3.273 -1.566 1.00 0.28 C ATOM 0 H VAL A 80 -6.491 -2.574 0.699 1.00 0.23 H new ATOM 0 HA VAL A 80 -3.692 -2.734 0.271 1.00 0.22 H new ATOM 0 HB VAL A 80 -5.775 -1.136 -1.279 1.00 0.24 H new ATOM 0 HG11 VAL A 80 -4.270 -1.595 -3.192 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -3.424 -0.689 -1.916 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -3.141 -2.436 -2.102 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -6.063 -3.230 -2.585 1.00 0.28 H new ATOM 0 HG22 VAL A 80 -4.934 -4.066 -1.493 1.00 0.28 H new ATOM 0 HG23 VAL A 80 -6.497 -3.479 -0.877 1.00 0.28 H new ATOM 307 N MET A 81 -4.812 0.316 0.887 1.00 0.22 N ATOM 308 CA MET A 81 -4.338 1.660 1.317 1.00 0.25 C ATOM 309 C MET A 81 -3.503 1.509 2.588 1.00 0.27 C ATOM 310 O MET A 81 -2.420 2.048 2.704 1.00 0.28 O ATOM 311 CB MET A 81 -5.541 2.563 1.603 1.00 0.29 C ATOM 312 CG MET A 81 -6.287 2.852 0.299 1.00 0.36 C ATOM 313 SD MET A 81 -7.986 3.350 0.675 1.00 1.07 S ATOM 314 CE MET A 81 -7.762 5.129 0.425 1.00 1.70 C ATOM 0 H MET A 81 -5.824 0.217 0.805 1.00 0.22 H new ATOM 0 HA MET A 81 -3.734 2.106 0.527 1.00 0.25 H new ATOM 0 HB2 MET A 81 -6.209 2.081 2.317 1.00 0.29 H new ATOM 0 HB3 MET A 81 -5.208 3.496 2.058 1.00 0.29 H new ATOM 0 HG2 MET A 81 -5.780 3.641 -0.256 1.00 0.36 H new ATOM 0 HG3 MET A 81 -6.288 1.966 -0.336 1.00 0.36 H new ATOM 0 HE1 MET A 81 -8.705 5.644 0.608 1.00 1.70 H new ATOM 0 HE2 MET A 81 -7.006 5.501 1.116 1.00 1.70 H new ATOM 0 HE3 MET A 81 -7.440 5.315 -0.600 1.00 1.70 H new ATOM 324 N ALA A 82 -4.001 0.766 3.538 1.00 0.28 N ATOM 325 CA ALA A 82 -3.245 0.563 4.804 1.00 0.32 C ATOM 326 C ALA A 82 -1.869 -0.032 4.483 1.00 0.30 C ATOM 327 O ALA A 82 -0.862 0.414 4.996 1.00 0.30 O ATOM 328 CB ALA A 82 -4.030 -0.363 5.747 1.00 0.37 C ATOM 0 H ALA A 82 -4.902 0.290 3.491 1.00 0.28 H new ATOM 0 HA ALA A 82 -3.109 1.521 5.305 1.00 0.32 H new ATOM 0 HB1 ALA A 82 -3.467 -0.504 6.670 1.00 0.37 H new ATOM 0 HB2 ALA A 82 -4.996 0.086 5.976 1.00 0.37 H new ATOM 0 HB3 ALA A 82 -4.184 -1.328 5.264 1.00 0.37 H new ATOM 334 N GLY A 83 -1.809 -1.037 3.643 1.00 0.28 N ATOM 335 CA GLY A 83 -0.489 -1.639 3.312 1.00 0.27 C ATOM 336 C GLY A 83 0.436 -0.556 2.757 1.00 0.23 C ATOM 337 O GLY A 83 1.575 -0.436 3.163 1.00 0.23 O ATOM 0 H GLY A 83 -2.612 -1.460 3.178 1.00 0.28 H new ATOM 0 HA2 GLY A 83 -0.048 -2.089 4.202 1.00 0.27 H new ATOM 0 HA3 GLY A 83 -0.614 -2.437 2.580 1.00 0.27 H new ATOM 341 N VAL A 84 -0.040 0.239 1.838 1.00 0.21 N ATOM 342 CA VAL A 84 0.826 1.312 1.274 1.00 0.19 C ATOM 343 C VAL A 84 1.319 2.210 2.412 1.00 0.20 C ATOM 344 O VAL A 84 2.491 2.512 2.514 1.00 0.19 O ATOM 345 CB VAL A 84 0.022 2.146 0.276 1.00 0.22 C ATOM 346 CG1 VAL A 84 0.860 3.340 -0.185 1.00 0.28 C ATOM 347 CG2 VAL A 84 -0.340 1.282 -0.934 1.00 0.27 C ATOM 0 H VAL A 84 -0.984 0.193 1.456 1.00 0.21 H new ATOM 0 HA VAL A 84 1.679 0.865 0.764 1.00 0.19 H new ATOM 0 HB VAL A 84 -0.889 2.505 0.754 1.00 0.22 H new ATOM 0 HG11 VAL A 84 0.286 3.934 -0.896 1.00 0.28 H new ATOM 0 HG12 VAL A 84 1.120 3.956 0.676 1.00 0.28 H new ATOM 0 HG13 VAL A 84 1.772 2.982 -0.663 1.00 0.28 H new ATOM 0 HG21 VAL A 84 -0.913 1.875 -1.646 1.00 0.27 H new ATOM 0 HG22 VAL A 84 0.572 0.924 -1.411 1.00 0.27 H new ATOM 0 HG23 VAL A 84 -0.937 0.431 -0.608 1.00 0.27 H new ATOM 357 N ILE A 85 0.432 2.630 3.277 1.00 0.23 N ATOM 358 CA ILE A 85 0.854 3.497 4.413 1.00 0.27 C ATOM 359 C ILE A 85 1.931 2.775 5.231 1.00 0.27 C ATOM 360 O ILE A 85 2.948 3.345 5.573 1.00 0.28 O ATOM 361 CB ILE A 85 -0.362 3.802 5.297 1.00 0.33 C ATOM 362 CG1 ILE A 85 -1.205 4.893 4.633 1.00 0.67 C ATOM 363 CG2 ILE A 85 0.099 4.289 6.674 1.00 0.75 C ATOM 364 CD1 ILE A 85 -2.634 4.385 4.429 1.00 1.20 C ATOM 0 H ILE A 85 -0.563 2.410 3.245 1.00 0.23 H new ATOM 0 HA ILE A 85 1.263 4.433 4.032 1.00 0.27 H new ATOM 0 HB ILE A 85 -0.954 2.895 5.418 1.00 0.33 H new ATOM 0 HG12 ILE A 85 -1.212 5.789 5.253 1.00 0.67 H new ATOM 0 HG13 ILE A 85 -0.767 5.172 3.675 1.00 0.67 H new ATOM 0 HG21 ILE A 85 -0.771 4.503 7.294 1.00 0.75 H new ATOM 0 HG22 ILE A 85 0.703 3.516 7.150 1.00 0.75 H new ATOM 0 HG23 ILE A 85 0.694 5.195 6.559 1.00 0.75 H new ATOM 0 HD11 ILE A 85 -3.233 5.163 3.956 1.00 1.20 H new ATOM 0 HD12 ILE A 85 -2.618 3.501 3.791 1.00 1.20 H new ATOM 0 HD13 ILE A 85 -3.070 4.128 5.394 1.00 1.20 H new ATOM 376 N GLY A 86 1.713 1.527 5.554 1.00 0.29 N ATOM 377 CA GLY A 86 2.720 0.777 6.353 1.00 0.33 C ATOM 378 C GLY A 86 4.068 0.792 5.631 1.00 0.30 C ATOM 379 O GLY A 86 5.094 1.064 6.223 1.00 0.33 O ATOM 0 H GLY A 86 0.880 0.997 5.298 1.00 0.29 H new ATOM 0 HA2 GLY A 86 2.821 1.226 7.341 1.00 0.33 H new ATOM 0 HA3 GLY A 86 2.388 -0.250 6.502 1.00 0.33 H new ATOM 383 N THR A 87 4.079 0.506 4.358 1.00 0.25 N ATOM 384 CA THR A 87 5.369 0.512 3.615 1.00 0.25 C ATOM 385 C THR A 87 6.020 1.888 3.757 1.00 0.26 C ATOM 386 O THR A 87 7.191 2.003 4.066 1.00 0.32 O ATOM 387 CB THR A 87 5.107 0.218 2.134 1.00 0.24 C ATOM 388 OG1 THR A 87 4.589 -1.100 1.999 1.00 0.34 O ATOM 389 CG2 THR A 87 6.412 0.339 1.346 1.00 0.31 C ATOM 0 H THR A 87 3.256 0.270 3.804 1.00 0.25 H new ATOM 0 HA THR A 87 6.032 -0.252 4.021 1.00 0.25 H new ATOM 0 HB THR A 87 4.385 0.935 1.744 1.00 0.24 H new ATOM 0 HG1 THR A 87 5.160 -1.728 2.489 1.00 0.34 H new ATOM 0 HG21 THR A 87 6.222 0.129 0.293 1.00 0.31 H new ATOM 0 HG22 THR A 87 6.807 1.350 1.449 1.00 0.31 H new ATOM 0 HG23 THR A 87 7.138 -0.376 1.733 1.00 0.31 H new ATOM 397 N ILE A 88 5.268 2.934 3.548 1.00 0.24 N ATOM 398 CA ILE A 88 5.842 4.301 3.687 1.00 0.33 C ATOM 399 C ILE A 88 6.413 4.469 5.094 1.00 0.39 C ATOM 400 O ILE A 88 7.518 4.939 5.278 1.00 0.47 O ATOM 401 CB ILE A 88 4.745 5.341 3.459 1.00 0.37 C ATOM 402 CG1 ILE A 88 4.321 5.323 1.988 1.00 0.39 C ATOM 403 CG2 ILE A 88 5.274 6.730 3.819 1.00 0.47 C ATOM 404 CD1 ILE A 88 3.017 6.103 1.823 1.00 0.49 C ATOM 0 H ILE A 88 4.282 2.901 3.287 1.00 0.24 H new ATOM 0 HA ILE A 88 6.634 4.440 2.951 1.00 0.33 H new ATOM 0 HB ILE A 88 3.887 5.105 4.088 1.00 0.37 H new ATOM 0 HG12 ILE A 88 5.102 5.764 1.368 1.00 0.39 H new ATOM 0 HG13 ILE A 88 4.188 4.295 1.650 1.00 0.39 H new ATOM 0 HG21 ILE A 88 4.491 7.471 3.656 1.00 0.47 H new ATOM 0 HG22 ILE A 88 5.575 6.744 4.866 1.00 0.47 H new ATOM 0 HG23 ILE A 88 6.133 6.966 3.191 1.00 0.47 H new ATOM 0 HD11 ILE A 88 2.715 6.090 0.776 1.00 0.49 H new ATOM 0 HD12 ILE A 88 2.238 5.642 2.431 1.00 0.49 H new ATOM 0 HD13 ILE A 88 3.166 7.134 2.145 1.00 0.49 H new ATOM 416 N LEU A 89 5.660 4.089 6.090 1.00 0.39 N ATOM 417 CA LEU A 89 6.141 4.221 7.490 1.00 0.49 C ATOM 418 C LEU A 89 7.462 3.454 7.649 1.00 0.53 C ATOM 419 O LEU A 89 8.418 3.959 8.205 1.00 0.62 O ATOM 420 CB LEU A 89 5.049 3.685 8.441 1.00 0.53 C ATOM 421 CG LEU A 89 5.621 2.679 9.445 1.00 0.59 C ATOM 422 CD1 LEU A 89 6.594 3.391 10.385 1.00 0.68 C ATOM 423 CD2 LEU A 89 4.479 2.069 10.261 1.00 0.65 C ATOM 0 H LEU A 89 4.726 3.690 5.991 1.00 0.39 H new ATOM 0 HA LEU A 89 6.332 5.265 7.738 1.00 0.49 H new ATOM 0 HB2 LEU A 89 4.593 4.517 8.978 1.00 0.53 H new ATOM 0 HB3 LEU A 89 4.259 3.210 7.859 1.00 0.53 H new ATOM 0 HG LEU A 89 6.148 1.890 8.908 1.00 0.59 H new ATOM 0 HD11 LEU A 89 7.000 2.674 11.099 1.00 0.68 H new ATOM 0 HD12 LEU A 89 7.408 3.826 9.805 1.00 0.68 H new ATOM 0 HD13 LEU A 89 6.069 4.180 10.922 1.00 0.68 H new ATOM 0 HD21 LEU A 89 4.885 1.353 10.976 1.00 0.65 H new ATOM 0 HD22 LEU A 89 3.953 2.859 10.797 1.00 0.65 H new ATOM 0 HD23 LEU A 89 3.785 1.560 9.592 1.00 0.65 H new ATOM 435 N LEU A 90 7.522 2.243 7.167 1.00 0.49 N ATOM 436 CA LEU A 90 8.783 1.456 7.299 1.00 0.57 C ATOM 437 C LEU A 90 9.932 2.235 6.656 1.00 0.60 C ATOM 438 O LEU A 90 10.995 2.375 7.227 1.00 0.71 O ATOM 439 CB LEU A 90 8.630 0.105 6.590 1.00 0.56 C ATOM 440 CG LEU A 90 7.970 -0.900 7.538 1.00 1.24 C ATOM 441 CD1 LEU A 90 6.448 -0.768 7.448 1.00 1.76 C ATOM 442 CD2 LEU A 90 8.381 -2.321 7.143 1.00 1.92 C ATOM 0 H LEU A 90 6.757 1.765 6.690 1.00 0.49 H new ATOM 0 HA LEU A 90 8.994 1.287 8.355 1.00 0.57 H new ATOM 0 HB2 LEU A 90 8.027 0.222 5.690 1.00 0.56 H new ATOM 0 HB3 LEU A 90 9.606 -0.264 6.274 1.00 0.56 H new ATOM 0 HG LEU A 90 8.292 -0.698 8.559 1.00 1.24 H new ATOM 0 HD11 LEU A 90 5.980 -1.484 8.123 1.00 1.76 H new ATOM 0 HD12 LEU A 90 6.153 0.243 7.730 1.00 1.76 H new ATOM 0 HD13 LEU A 90 6.125 -0.968 6.426 1.00 1.76 H new ATOM 0 HD21 LEU A 90 7.911 -3.037 7.818 1.00 1.92 H new ATOM 0 HD22 LEU A 90 8.060 -2.522 6.121 1.00 1.92 H new ATOM 0 HD23 LEU A 90 9.465 -2.418 7.209 1.00 1.92 H new ATOM 454 N ILE A 91 9.726 2.743 5.473 1.00 0.55 N ATOM 455 CA ILE A 91 10.806 3.513 4.794 1.00 0.65 C ATOM 456 C ILE A 91 11.240 4.678 5.680 1.00 0.75 C ATOM 457 O ILE A 91 12.416 4.904 5.883 1.00 0.87 O ATOM 458 CB ILE A 91 10.286 4.055 3.462 1.00 0.63 C ATOM 459 CG1 ILE A 91 10.005 2.887 2.513 1.00 0.58 C ATOM 460 CG2 ILE A 91 11.337 4.976 2.839 1.00 0.75 C ATOM 461 CD1 ILE A 91 9.396 3.418 1.214 1.00 0.66 C ATOM 0 H ILE A 91 8.856 2.658 4.947 1.00 0.55 H new ATOM 0 HA ILE A 91 11.658 2.857 4.614 1.00 0.65 H new ATOM 0 HB ILE A 91 9.367 4.616 3.632 1.00 0.63 H new ATOM 0 HG12 ILE A 91 10.928 2.348 2.300 1.00 0.58 H new ATOM 0 HG13 ILE A 91 9.323 2.179 2.983 1.00 0.58 H new ATOM 0 HG21 ILE A 91 10.966 5.362 1.890 1.00 0.75 H new ATOM 0 HG22 ILE A 91 11.539 5.807 3.515 1.00 0.75 H new ATOM 0 HG23 ILE A 91 12.256 4.416 2.668 1.00 0.75 H new ATOM 0 HD11 ILE A 91 9.196 2.586 0.539 1.00 0.66 H new ATOM 0 HD12 ILE A 91 8.464 3.938 1.435 1.00 0.66 H new ATOM 0 HD13 ILE A 91 10.093 4.109 0.741 1.00 0.66 H new ATOM 473 N SER A 92 10.309 5.421 6.212 1.00 0.73 N ATOM 474 CA SER A 92 10.701 6.563 7.080 1.00 0.87 C ATOM 475 C SER A 92 11.562 6.037 8.228 1.00 0.94 C ATOM 476 O SER A 92 12.611 6.570 8.527 1.00 1.07 O ATOM 477 CB SER A 92 9.449 7.234 7.645 1.00 0.86 C ATOM 478 OG SER A 92 9.075 8.315 6.800 1.00 1.29 O ATOM 0 H SER A 92 9.306 5.288 6.085 1.00 0.73 H new ATOM 0 HA SER A 92 11.264 7.293 6.498 1.00 0.87 H new ATOM 0 HB2 SER A 92 8.635 6.512 7.714 1.00 0.86 H new ATOM 0 HB3 SER A 92 9.640 7.596 8.655 1.00 0.86 H new ATOM 0 HG SER A 92 8.271 8.747 7.158 1.00 1.29 H new ATOM 484 N TYR A 93 11.139 4.989 8.875 1.00 0.89 N ATOM 485 CA TYR A 93 11.962 4.443 9.985 1.00 1.00 C ATOM 486 C TYR A 93 13.356 4.080 9.458 1.00 1.05 C ATOM 487 O TYR A 93 14.361 4.426 10.045 1.00 1.18 O ATOM 488 CB TYR A 93 11.289 3.192 10.554 1.00 0.96 C ATOM 489 CG TYR A 93 12.034 2.736 11.785 1.00 1.27 C ATOM 490 CD1 TYR A 93 11.807 3.367 13.015 1.00 2.13 C ATOM 491 CD2 TYR A 93 12.951 1.682 11.699 1.00 1.62 C ATOM 492 CE1 TYR A 93 12.497 2.945 14.156 1.00 2.53 C ATOM 493 CE2 TYR A 93 13.641 1.259 12.841 1.00 1.95 C ATOM 494 CZ TYR A 93 13.415 1.891 14.070 1.00 2.15 C ATOM 495 OH TYR A 93 14.096 1.476 15.195 1.00 2.64 O ATOM 0 H TYR A 93 10.269 4.492 8.686 1.00 0.89 H new ATOM 0 HA TYR A 93 12.055 5.193 10.770 1.00 1.00 H new ATOM 0 HB2 TYR A 93 10.250 3.407 10.803 1.00 0.96 H new ATOM 0 HB3 TYR A 93 11.280 2.399 9.806 1.00 0.96 H new ATOM 0 HD1 TYR A 93 11.099 4.180 13.082 1.00 2.13 H new ATOM 0 HD2 TYR A 93 13.126 1.195 10.751 1.00 1.62 H new ATOM 0 HE1 TYR A 93 12.322 3.432 15.104 1.00 2.53 H new ATOM 0 HE2 TYR A 93 14.348 0.445 12.774 1.00 1.95 H new ATOM 0 HH TYR A 93 14.693 0.734 14.961 1.00 2.64 H new ATOM 505 N GLY A 94 13.424 3.375 8.352 1.00 0.97 N ATOM 506 CA GLY A 94 14.752 2.986 7.794 1.00 1.05 C ATOM 507 C GLY A 94 15.603 4.224 7.514 1.00 1.16 C ATOM 508 O GLY A 94 16.758 4.290 7.888 1.00 1.29 O ATOM 0 H GLY A 94 12.618 3.055 7.816 1.00 0.97 H new ATOM 0 HA2 GLY A 94 15.270 2.333 8.497 1.00 1.05 H new ATOM 0 HA3 GLY A 94 14.613 2.418 6.874 1.00 1.05 H new ATOM 512 N ILE A 95 15.048 5.209 6.858 1.00 1.14 N ATOM 513 CA ILE A 95 15.846 6.436 6.564 1.00 1.29 C ATOM 514 C ILE A 95 16.357 7.035 7.875 1.00 1.41 C ATOM 515 O ILE A 95 17.516 7.381 7.999 1.00 1.55 O ATOM 516 CB ILE A 95 15.001 7.462 5.795 1.00 1.28 C ATOM 517 CG1 ILE A 95 15.767 8.784 5.703 1.00 1.74 C ATOM 518 CG2 ILE A 95 13.669 7.696 6.503 1.00 1.77 C ATOM 519 CD1 ILE A 95 16.118 9.071 4.243 1.00 2.19 C ATOM 0 H ILE A 95 14.087 5.218 6.516 1.00 1.14 H new ATOM 0 HA ILE A 95 16.696 6.167 5.937 1.00 1.29 H new ATOM 0 HB ILE A 95 14.804 7.076 4.795 1.00 1.28 H new ATOM 0 HG12 ILE A 95 15.163 9.595 6.109 1.00 1.74 H new ATOM 0 HG13 ILE A 95 16.676 8.732 6.303 1.00 1.74 H new ATOM 0 HG21 ILE A 95 13.083 8.426 5.944 1.00 1.77 H new ATOM 0 HG22 ILE A 95 13.118 6.757 6.562 1.00 1.77 H new ATOM 0 HG23 ILE A 95 13.853 8.072 7.509 1.00 1.77 H new ATOM 0 HD11 ILE A 95 16.663 10.013 4.178 1.00 2.19 H new ATOM 0 HD12 ILE A 95 16.739 8.264 3.853 1.00 2.19 H new ATOM 0 HD13 ILE A 95 15.202 9.141 3.656 1.00 2.19 H new ATOM 531 N ARG A 96 15.504 7.161 8.855 1.00 1.37 N ATOM 532 CA ARG A 96 15.945 7.739 10.154 1.00 1.51 C ATOM 533 C ARG A 96 17.109 6.918 10.712 1.00 1.58 C ATOM 534 O ARG A 96 18.111 7.454 11.142 1.00 1.73 O ATOM 535 CB ARG A 96 14.780 7.711 11.146 1.00 1.46 C ATOM 536 CG ARG A 96 13.526 8.279 10.475 1.00 1.73 C ATOM 537 CD ARG A 96 13.020 9.481 11.274 1.00 2.03 C ATOM 538 NE ARG A 96 11.740 9.124 11.951 1.00 2.00 N ATOM 539 CZ ARG A 96 11.280 9.874 12.915 1.00 2.45 C ATOM 540 NH1 ARG A 96 11.299 11.174 12.796 1.00 3.14 N ATOM 541 NH2 ARG A 96 10.801 9.325 13.998 1.00 2.76 N ATOM 0 H ARG A 96 14.522 6.889 8.811 1.00 1.37 H new ATOM 0 HA ARG A 96 16.269 8.768 10.001 1.00 1.51 H new ATOM 0 HB2 ARG A 96 14.596 6.690 11.479 1.00 1.46 H new ATOM 0 HB3 ARG A 96 15.028 8.296 12.032 1.00 1.46 H new ATOM 0 HG2 ARG A 96 13.752 8.578 9.452 1.00 1.73 H new ATOM 0 HG3 ARG A 96 12.752 7.514 10.420 1.00 1.73 H new ATOM 0 HD2 ARG A 96 13.764 9.779 12.013 1.00 2.03 H new ATOM 0 HD3 ARG A 96 12.868 10.334 10.612 1.00 2.03 H new ATOM 0 HE ARG A 96 11.224 8.293 11.661 1.00 2.00 H new ATOM 0 HH11 ARG A 96 11.673 11.603 11.950 1.00 3.14 H new ATOM 0 HH12 ARG A 96 10.940 11.760 13.549 1.00 3.14 H new ATOM 0 HH21 ARG A 96 10.786 8.309 14.091 1.00 2.76 H new ATOM 0 HH22 ARG A 96 10.442 9.912 14.751 1.00 2.76 H new ATOM 555 N ARG A 97 16.982 5.620 10.717 1.00 1.50 N ATOM 556 CA ARG A 97 18.079 4.767 11.252 1.00 1.59 C ATOM 557 C ARG A 97 19.381 5.044 10.496 1.00 1.69 C ATOM 558 O ARG A 97 20.427 5.222 11.089 1.00 1.84 O ATOM 559 CB ARG A 97 17.702 3.293 11.100 1.00 1.50 C ATOM 560 CG ARG A 97 18.633 2.438 11.964 1.00 1.77 C ATOM 561 CD ARG A 97 19.370 1.429 11.082 1.00 2.23 C ATOM 562 NE ARG A 97 19.305 0.081 11.712 1.00 2.70 N ATOM 563 CZ ARG A 97 19.599 -0.979 11.012 1.00 3.07 C ATOM 564 NH1 ARG A 97 20.732 -1.040 10.367 1.00 3.56 N ATOM 565 NH2 ARG A 97 18.760 -1.976 10.954 1.00 3.58 N ATOM 0 H ARG A 97 16.166 5.113 10.374 1.00 1.50 H new ATOM 0 HA ARG A 97 18.226 5.000 12.307 1.00 1.59 H new ATOM 0 HB2 ARG A 97 16.666 3.139 11.400 1.00 1.50 H new ATOM 0 HB3 ARG A 97 17.779 2.992 10.055 1.00 1.50 H new ATOM 0 HG2 ARG A 97 19.350 3.074 12.483 1.00 1.77 H new ATOM 0 HG3 ARG A 97 18.058 1.916 12.729 1.00 1.77 H new ATOM 0 HD2 ARG A 97 18.921 1.401 10.089 1.00 2.23 H new ATOM 0 HD3 ARG A 97 20.409 1.733 10.953 1.00 2.23 H new ATOM 0 HE ARG A 97 19.031 -0.013 12.690 1.00 2.70 H new ATOM 0 HH11 ARG A 97 21.386 -0.259 10.411 1.00 3.56 H new ATOM 0 HH12 ARG A 97 20.963 -1.869 9.819 1.00 3.56 H new ATOM 0 HH21 ARG A 97 17.874 -1.927 11.456 1.00 3.58 H new ATOM 0 HH22 ARG A 97 18.990 -2.805 10.406 1.00 3.58 H new ATOM 946 N GLY B 79 -5.713 -7.338 0.341 1.00 0.30 N ATOM 947 CA GLY B 79 -5.595 -5.987 -0.269 1.00 0.28 C ATOM 948 C GLY B 79 -4.343 -5.297 0.270 1.00 0.22 C ATOM 949 O GLY B 79 -3.568 -4.727 -0.471 1.00 0.23 O ATOM 0 HA2 GLY B 79 -5.540 -6.069 -1.355 1.00 0.28 H new ATOM 0 HA3 GLY B 79 -6.479 -5.393 -0.039 1.00 0.28 H new ATOM 953 N VAL B 80 -4.146 -5.338 1.558 1.00 0.22 N ATOM 954 CA VAL B 80 -2.948 -4.679 2.149 1.00 0.23 C ATOM 955 C VAL B 80 -1.680 -5.248 1.506 1.00 0.22 C ATOM 956 O VAL B 80 -0.802 -4.516 1.099 1.00 0.23 O ATOM 957 CB VAL B 80 -2.920 -4.929 3.659 1.00 0.27 C ATOM 958 CG1 VAL B 80 -1.775 -4.132 4.287 1.00 0.33 C ATOM 959 CG2 VAL B 80 -4.251 -4.482 4.276 1.00 0.30 C ATOM 0 H VAL B 80 -4.763 -5.799 2.227 1.00 0.22 H new ATOM 0 HA VAL B 80 -2.994 -3.606 1.963 1.00 0.23 H new ATOM 0 HB VAL B 80 -2.770 -5.992 3.848 1.00 0.27 H new ATOM 0 HG11 VAL B 80 -1.755 -4.310 5.362 1.00 0.33 H new ATOM 0 HG12 VAL B 80 -0.828 -4.448 3.849 1.00 0.33 H new ATOM 0 HG13 VAL B 80 -1.925 -3.069 4.098 1.00 0.33 H new ATOM 0 HG21 VAL B 80 -4.232 -4.660 5.351 1.00 0.30 H new ATOM 0 HG22 VAL B 80 -4.401 -3.419 4.087 1.00 0.30 H new ATOM 0 HG23 VAL B 80 -5.068 -5.049 3.829 1.00 0.30 H new ATOM 969 N MET B 81 -1.577 -6.547 1.401 1.00 0.22 N ATOM 970 CA MET B 81 -0.363 -7.140 0.770 1.00 0.23 C ATOM 971 C MET B 81 -0.216 -6.571 -0.642 1.00 0.24 C ATOM 972 O MET B 81 0.846 -6.135 -1.044 1.00 0.25 O ATOM 973 CB MET B 81 -0.510 -8.663 0.696 1.00 0.26 C ATOM 974 CG MET B 81 -0.633 -9.234 2.110 1.00 0.32 C ATOM 975 SD MET B 81 1.019 -9.444 2.822 1.00 1.15 S ATOM 976 CE MET B 81 1.421 -11.009 2.006 1.00 1.83 C ATOM 0 H MET B 81 -2.275 -7.218 1.722 1.00 0.22 H new ATOM 0 HA MET B 81 0.518 -6.897 1.364 1.00 0.23 H new ATOM 0 HB2 MET B 81 -1.390 -8.926 0.109 1.00 0.26 H new ATOM 0 HB3 MET B 81 0.352 -9.098 0.191 1.00 0.26 H new ATOM 0 HG2 MET B 81 -1.227 -8.566 2.733 1.00 0.32 H new ATOM 0 HG3 MET B 81 -1.154 -10.191 2.083 1.00 0.32 H new ATOM 0 HE1 MET B 81 1.468 -11.805 2.749 1.00 1.83 H new ATOM 0 HE2 MET B 81 0.652 -11.244 1.271 1.00 1.83 H new ATOM 0 HE3 MET B 81 2.386 -10.921 1.506 1.00 1.83 H new ATOM 986 N ALA B 82 -1.284 -6.560 -1.392 1.00 0.25 N ATOM 987 CA ALA B 82 -1.225 -6.006 -2.772 1.00 0.27 C ATOM 988 C ALA B 82 -0.732 -4.555 -2.709 1.00 0.26 C ATOM 989 O ALA B 82 0.126 -4.152 -3.467 1.00 0.27 O ATOM 990 CB ALA B 82 -2.609 -6.080 -3.435 1.00 0.31 C ATOM 0 H ALA B 82 -2.198 -6.912 -1.106 1.00 0.25 H new ATOM 0 HA ALA B 82 -0.532 -6.595 -3.373 1.00 0.27 H new ATOM 0 HB1 ALA B 82 -2.551 -5.671 -4.444 1.00 0.31 H new ATOM 0 HB2 ALA B 82 -2.935 -7.119 -3.482 1.00 0.31 H new ATOM 0 HB3 ALA B 82 -3.324 -5.502 -2.850 1.00 0.31 H new ATOM 996 N GLY B 83 -1.268 -3.763 -1.813 1.00 0.25 N ATOM 997 CA GLY B 83 -0.826 -2.344 -1.715 1.00 0.26 C ATOM 998 C GLY B 83 0.685 -2.296 -1.483 1.00 0.24 C ATOM 999 O GLY B 83 1.395 -1.549 -2.127 1.00 0.24 O ATOM 0 H GLY B 83 -1.990 -4.040 -1.148 1.00 0.25 H new ATOM 0 HA2 GLY B 83 -1.082 -1.808 -2.629 1.00 0.26 H new ATOM 0 HA3 GLY B 83 -1.346 -1.845 -0.897 1.00 0.26 H new ATOM 1003 N VAL B 84 1.188 -3.085 -0.572 1.00 0.22 N ATOM 1004 CA VAL B 84 2.656 -3.067 -0.314 1.00 0.21 C ATOM 1005 C VAL B 84 3.403 -3.371 -1.615 1.00 0.21 C ATOM 1006 O VAL B 84 4.339 -2.686 -1.976 1.00 0.21 O ATOM 1007 CB VAL B 84 3.005 -4.131 0.729 1.00 0.23 C ATOM 1008 CG1 VAL B 84 4.525 -4.286 0.810 1.00 0.28 C ATOM 1009 CG2 VAL B 84 2.461 -3.703 2.094 1.00 0.31 C ATOM 0 H VAL B 84 0.651 -3.736 0.000 1.00 0.22 H new ATOM 0 HA VAL B 84 2.948 -2.084 0.056 1.00 0.21 H new ATOM 0 HB VAL B 84 2.558 -5.083 0.442 1.00 0.23 H new ATOM 0 HG11 VAL B 84 4.774 -5.044 1.553 1.00 0.28 H new ATOM 0 HG12 VAL B 84 4.912 -4.590 -0.163 1.00 0.28 H new ATOM 0 HG13 VAL B 84 4.973 -3.335 1.098 1.00 0.28 H new ATOM 0 HG21 VAL B 84 2.709 -4.460 2.838 1.00 0.31 H new ATOM 0 HG22 VAL B 84 2.908 -2.751 2.382 1.00 0.31 H new ATOM 0 HG23 VAL B 84 1.378 -3.592 2.036 1.00 0.31 H new ATOM 1019 N ILE B 85 2.994 -4.386 -2.330 1.00 0.23 N ATOM 1020 CA ILE B 85 3.683 -4.715 -3.609 1.00 0.25 C ATOM 1021 C ILE B 85 3.644 -3.496 -4.537 1.00 0.26 C ATOM 1022 O ILE B 85 4.642 -3.115 -5.117 1.00 0.26 O ATOM 1023 CB ILE B 85 2.974 -5.890 -4.282 1.00 0.30 C ATOM 1024 CG1 ILE B 85 3.125 -7.140 -3.411 1.00 0.32 C ATOM 1025 CG2 ILE B 85 3.601 -6.147 -5.654 1.00 0.40 C ATOM 1026 CD1 ILE B 85 2.121 -8.201 -3.864 1.00 1.06 C ATOM 0 H ILE B 85 2.216 -4.998 -2.084 1.00 0.23 H new ATOM 0 HA ILE B 85 4.719 -4.985 -3.405 1.00 0.25 H new ATOM 0 HB ILE B 85 1.917 -5.655 -4.404 1.00 0.30 H new ATOM 0 HG12 ILE B 85 4.140 -7.529 -3.487 1.00 0.32 H new ATOM 0 HG13 ILE B 85 2.957 -6.889 -2.364 1.00 0.32 H new ATOM 0 HG21 ILE B 85 3.095 -6.985 -6.134 1.00 0.40 H new ATOM 0 HG22 ILE B 85 3.497 -5.257 -6.274 1.00 0.40 H new ATOM 0 HG23 ILE B 85 4.658 -6.383 -5.532 1.00 0.40 H new ATOM 0 HD11 ILE B 85 2.228 -9.091 -3.244 1.00 1.06 H new ATOM 0 HD12 ILE B 85 1.109 -7.810 -3.765 1.00 1.06 H new ATOM 0 HD13 ILE B 85 2.310 -8.459 -4.906 1.00 1.06 H new ATOM 1038 N GLY B 86 2.500 -2.880 -4.677 1.00 0.27 N ATOM 1039 CA GLY B 86 2.394 -1.687 -5.563 1.00 0.30 C ATOM 1040 C GLY B 86 3.391 -0.622 -5.105 1.00 0.27 C ATOM 1041 O GLY B 86 4.110 -0.050 -5.901 1.00 0.29 O ATOM 0 H GLY B 86 1.633 -3.153 -4.214 1.00 0.27 H new ATOM 0 HA2 GLY B 86 2.596 -1.969 -6.596 1.00 0.30 H new ATOM 0 HA3 GLY B 86 1.380 -1.288 -5.534 1.00 0.30 H new ATOM 1045 N THR B 87 3.442 -0.350 -3.831 1.00 0.24 N ATOM 1046 CA THR B 87 4.394 0.679 -3.330 1.00 0.24 C ATOM 1047 C THR B 87 5.812 0.294 -3.754 1.00 0.24 C ATOM 1048 O THR B 87 6.560 1.104 -4.263 1.00 0.28 O ATOM 1049 CB THR B 87 4.315 0.749 -1.803 1.00 0.25 C ATOM 1050 OG1 THR B 87 2.952 0.819 -1.405 1.00 0.32 O ATOM 1051 CG2 THR B 87 5.057 1.992 -1.308 1.00 0.28 C ATOM 0 H THR B 87 2.866 -0.795 -3.116 1.00 0.24 H new ATOM 0 HA THR B 87 4.138 1.653 -3.747 1.00 0.24 H new ATOM 0 HB THR B 87 4.775 -0.141 -1.373 1.00 0.25 H new ATOM 0 HG1 THR B 87 2.529 -0.056 -1.531 1.00 0.32 H new ATOM 0 HG21 THR B 87 5.000 2.041 -0.221 1.00 0.28 H new ATOM 0 HG22 THR B 87 6.102 1.938 -1.615 1.00 0.28 H new ATOM 0 HG23 THR B 87 4.599 2.884 -1.736 1.00 0.28 H new ATOM 1059 N ILE B 88 6.185 -0.941 -3.556 1.00 0.23 N ATOM 1060 CA ILE B 88 7.552 -1.377 -3.959 1.00 0.29 C ATOM 1061 C ILE B 88 7.744 -1.100 -5.452 1.00 0.33 C ATOM 1062 O ILE B 88 8.747 -0.556 -5.870 1.00 0.40 O ATOM 1063 CB ILE B 88 7.709 -2.875 -3.694 1.00 0.33 C ATOM 1064 CG1 ILE B 88 7.464 -3.158 -2.209 1.00 0.34 C ATOM 1065 CG2 ILE B 88 9.126 -3.312 -4.069 1.00 0.40 C ATOM 1066 CD1 ILE B 88 7.686 -4.645 -1.931 1.00 0.41 C ATOM 0 H ILE B 88 5.604 -1.665 -3.134 1.00 0.23 H new ATOM 0 HA ILE B 88 8.298 -0.829 -3.383 1.00 0.29 H new ATOM 0 HB ILE B 88 6.987 -3.429 -4.294 1.00 0.33 H new ATOM 0 HG12 ILE B 88 8.138 -2.558 -1.597 1.00 0.34 H new ATOM 0 HG13 ILE B 88 6.448 -2.874 -1.936 1.00 0.34 H new ATOM 0 HG21 ILE B 88 9.239 -4.380 -3.881 1.00 0.40 H new ATOM 0 HG22 ILE B 88 9.302 -3.109 -5.125 1.00 0.40 H new ATOM 0 HG23 ILE B 88 9.848 -2.759 -3.468 1.00 0.40 H new ATOM 0 HD11 ILE B 88 7.512 -4.848 -0.874 1.00 0.41 H new ATOM 0 HD12 ILE B 88 6.994 -5.235 -2.532 1.00 0.41 H new ATOM 0 HD13 ILE B 88 8.710 -4.914 -2.188 1.00 0.41 H new ATOM 1078 N LEU B 89 6.785 -1.470 -6.257 1.00 0.33 N ATOM 1079 CA LEU B 89 6.903 -1.229 -7.722 1.00 0.41 C ATOM 1080 C LEU B 89 7.118 0.270 -7.970 1.00 0.44 C ATOM 1081 O LEU B 89 7.978 0.663 -8.734 1.00 0.51 O ATOM 1082 CB LEU B 89 5.639 -1.758 -8.438 1.00 0.44 C ATOM 1083 CG LEU B 89 4.681 -0.623 -8.829 1.00 0.76 C ATOM 1084 CD1 LEU B 89 5.245 0.138 -10.032 1.00 1.14 C ATOM 1085 CD2 LEU B 89 3.323 -1.219 -9.205 1.00 1.06 C ATOM 0 H LEU B 89 5.924 -1.930 -5.962 1.00 0.33 H new ATOM 0 HA LEU B 89 7.761 -1.765 -8.129 1.00 0.41 H new ATOM 0 HB2 LEU B 89 5.932 -2.309 -9.332 1.00 0.44 H new ATOM 0 HB3 LEU B 89 5.121 -2.461 -7.786 1.00 0.44 H new ATOM 0 HG LEU B 89 4.568 0.061 -7.988 1.00 0.76 H new ATOM 0 HD11 LEU B 89 4.562 0.942 -10.306 1.00 1.14 H new ATOM 0 HD12 LEU B 89 6.217 0.559 -9.773 1.00 1.14 H new ATOM 0 HD13 LEU B 89 5.358 -0.545 -10.874 1.00 1.14 H new ATOM 0 HD21 LEU B 89 2.639 -0.418 -9.484 1.00 1.06 H new ATOM 0 HD22 LEU B 89 3.445 -1.901 -10.047 1.00 1.06 H new ATOM 0 HD23 LEU B 89 2.916 -1.764 -8.353 1.00 1.06 H new ATOM 1097 N LEU B 90 6.346 1.108 -7.332 1.00 0.40 N ATOM 1098 CA LEU B 90 6.516 2.576 -7.538 1.00 0.47 C ATOM 1099 C LEU B 90 7.957 2.961 -7.203 1.00 0.51 C ATOM 1100 O LEU B 90 8.610 3.664 -7.950 1.00 0.60 O ATOM 1101 CB LEU B 90 5.558 3.341 -6.622 1.00 0.47 C ATOM 1102 CG LEU B 90 5.820 4.843 -6.750 1.00 1.14 C ATOM 1103 CD1 LEU B 90 5.812 5.242 -8.227 1.00 2.02 C ATOM 1104 CD2 LEU B 90 4.726 5.618 -6.011 1.00 1.67 C ATOM 0 H LEU B 90 5.608 0.842 -6.680 1.00 0.40 H new ATOM 0 HA LEU B 90 6.296 2.828 -8.575 1.00 0.47 H new ATOM 0 HB2 LEU B 90 4.525 3.117 -6.890 1.00 0.47 H new ATOM 0 HB3 LEU B 90 5.695 3.024 -5.588 1.00 0.47 H new ATOM 0 HG LEU B 90 6.792 5.077 -6.315 1.00 1.14 H new ATOM 0 HD11 LEU B 90 5.999 6.312 -8.316 1.00 2.02 H new ATOM 0 HD12 LEU B 90 6.590 4.693 -8.757 1.00 2.02 H new ATOM 0 HD13 LEU B 90 4.841 5.006 -8.662 1.00 2.02 H new ATOM 0 HD21 LEU B 90 4.913 6.688 -6.102 1.00 1.67 H new ATOM 0 HD22 LEU B 90 3.755 5.381 -6.446 1.00 1.67 H new ATOM 0 HD23 LEU B 90 4.730 5.338 -4.958 1.00 1.67 H new