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 78:sc= 0.573 USER MOD Single : A 92 SER OG : rot -170:sc= -0.935 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : B 81 MET CE :methyl 154:sc= -0.477 (180deg=-2.01!) USER MOD Single : B 87 THR OG1 : rot 79:sc= -0.789 USER MOD ----------------------------------------------------------------- ATOM 207 N LEU A 75 -13.655 -1.938 2.999 1.00 0.72 N ATOM 208 CA LEU A 75 -12.620 -2.483 3.926 1.00 0.69 C ATOM 209 C LEU A 75 -11.444 -3.026 3.118 1.00 0.58 C ATOM 210 O LEU A 75 -10.301 -2.748 3.419 1.00 0.50 O ATOM 211 CB LEU A 75 -13.216 -3.610 4.776 1.00 0.82 C ATOM 212 CG LEU A 75 -12.488 -3.679 6.123 1.00 0.88 C ATOM 213 CD1 LEU A 75 -12.809 -5.007 6.810 1.00 0.87 C ATOM 214 CD2 LEU A 75 -10.977 -3.576 5.898 1.00 1.02 C ATOM 0 HA LEU A 75 -12.276 -1.683 4.582 1.00 0.69 H new ATOM 0 HB2 LEU A 75 -14.280 -3.435 4.935 1.00 0.82 H new ATOM 0 HB3 LEU A 75 -13.124 -4.562 4.252 1.00 0.82 H new ATOM 0 HG LEU A 75 -12.818 -2.853 6.753 1.00 0.88 H new ATOM 0 HD11 LEU A 75 -12.291 -5.056 7.768 1.00 0.87 H new ATOM 0 HD12 LEU A 75 -13.884 -5.081 6.975 1.00 0.87 H new ATOM 0 HD13 LEU A 75 -12.481 -5.832 6.178 1.00 0.87 H new ATOM 0 HD21 LEU A 75 -10.462 -3.625 6.857 1.00 1.02 H new ATOM 0 HD22 LEU A 75 -10.646 -4.400 5.266 1.00 1.02 H new ATOM 0 HD23 LEU A 75 -10.745 -2.629 5.410 1.00 1.02 H new ATOM 226 N ILE A 76 -11.701 -3.795 2.096 1.00 0.62 N ATOM 227 CA ILE A 76 -10.567 -4.329 1.297 1.00 0.57 C ATOM 228 C ILE A 76 -9.741 -3.150 0.792 1.00 0.45 C ATOM 229 O ILE A 76 -8.533 -3.125 0.920 1.00 0.38 O ATOM 230 CB ILE A 76 -11.104 -5.129 0.109 1.00 0.69 C ATOM 231 CG1 ILE A 76 -12.038 -6.228 0.622 1.00 0.91 C ATOM 232 CG2 ILE A 76 -9.935 -5.761 -0.645 1.00 0.76 C ATOM 233 CD1 ILE A 76 -12.803 -6.839 -0.553 1.00 1.10 C ATOM 0 H ILE A 76 -12.632 -4.072 1.785 1.00 0.62 H new ATOM 0 HA ILE A 76 -9.950 -4.985 1.911 1.00 0.57 H new ATOM 0 HB ILE A 76 -11.653 -4.469 -0.562 1.00 0.69 H new ATOM 0 HG12 ILE A 76 -11.462 -6.999 1.135 1.00 0.91 H new ATOM 0 HG13 ILE A 76 -12.737 -5.815 1.349 1.00 0.91 H new ATOM 0 HG21 ILE A 76 -10.315 -6.332 -1.492 1.00 0.76 H new ATOM 0 HG22 ILE A 76 -9.268 -4.978 -1.005 1.00 0.76 H new ATOM 0 HG23 ILE A 76 -9.387 -6.425 0.024 1.00 0.76 H new ATOM 0 HD11 ILE A 76 -13.468 -7.621 -0.187 1.00 1.10 H new ATOM 0 HD12 ILE A 76 -13.391 -6.065 -1.046 1.00 1.10 H new ATOM 0 HD13 ILE A 76 -12.096 -7.267 -1.264 1.00 1.10 H new ATOM 245 N ILE A 77 -10.386 -2.157 0.246 1.00 0.44 N ATOM 246 CA ILE A 77 -9.640 -0.964 -0.232 1.00 0.36 C ATOM 247 C ILE A 77 -8.857 -0.377 0.944 1.00 0.28 C ATOM 248 O ILE A 77 -7.687 -0.070 0.839 1.00 0.25 O ATOM 249 CB ILE A 77 -10.626 0.077 -0.768 1.00 0.39 C ATOM 250 CG1 ILE A 77 -11.129 -0.361 -2.144 1.00 1.21 C ATOM 251 CG2 ILE A 77 -9.929 1.434 -0.892 1.00 1.18 C ATOM 252 CD1 ILE A 77 -12.106 0.683 -2.686 1.00 1.58 C ATOM 0 H ILE A 77 -11.396 -2.122 0.111 1.00 0.44 H new ATOM 0 HA ILE A 77 -8.955 -1.246 -1.031 1.00 0.36 H new ATOM 0 HB ILE A 77 -11.467 0.164 -0.080 1.00 0.39 H new ATOM 0 HG12 ILE A 77 -10.290 -0.479 -2.829 1.00 1.21 H new ATOM 0 HG13 ILE A 77 -11.620 -1.331 -2.071 1.00 1.21 H new ATOM 0 HG21 ILE A 77 -10.635 2.172 -1.274 1.00 1.18 H new ATOM 0 HG22 ILE A 77 -9.569 1.749 0.087 1.00 1.18 H new ATOM 0 HG23 ILE A 77 -9.086 1.349 -1.578 1.00 1.18 H new ATOM 0 HD11 ILE A 77 -12.465 0.371 -3.667 1.00 1.58 H new ATOM 0 HD12 ILE A 77 -12.951 0.779 -2.004 1.00 1.58 H new ATOM 0 HD13 ILE A 77 -11.600 1.644 -2.774 1.00 1.58 H new ATOM 264 N PHE A 78 -9.508 -0.220 2.068 1.00 0.31 N ATOM 265 CA PHE A 78 -8.814 0.347 3.261 1.00 0.32 C ATOM 266 C PHE A 78 -7.597 -0.512 3.600 1.00 0.30 C ATOM 267 O PHE A 78 -6.518 -0.005 3.829 1.00 0.30 O ATOM 268 CB PHE A 78 -9.765 0.381 4.464 1.00 0.41 C ATOM 269 CG PHE A 78 -10.168 1.810 4.740 1.00 0.80 C ATOM 270 CD1 PHE A 78 -10.756 2.581 3.730 1.00 1.52 C ATOM 271 CD2 PHE A 78 -9.951 2.365 6.007 1.00 1.66 C ATOM 272 CE1 PHE A 78 -11.127 3.907 3.987 1.00 1.97 C ATOM 273 CE2 PHE A 78 -10.322 3.690 6.264 1.00 2.09 C ATOM 274 CZ PHE A 78 -10.911 4.461 5.254 1.00 1.95 C ATOM 0 H PHE A 78 -10.489 -0.460 2.210 1.00 0.31 H new ATOM 0 HA PHE A 78 -8.495 1.364 3.033 1.00 0.32 H new ATOM 0 HB2 PHE A 78 -10.648 -0.226 4.262 1.00 0.41 H new ATOM 0 HB3 PHE A 78 -9.278 -0.047 5.340 1.00 0.41 H new ATOM 0 HD1 PHE A 78 -10.924 2.153 2.753 1.00 1.52 H new ATOM 0 HD2 PHE A 78 -9.497 1.771 6.786 1.00 1.66 H new ATOM 0 HE1 PHE A 78 -11.580 4.502 3.208 1.00 1.97 H new ATOM 0 HE2 PHE A 78 -10.154 4.118 7.241 1.00 2.09 H new ATOM 0 HZ PHE A 78 -11.198 5.483 5.453 1.00 1.95 H new ATOM 284 N GLY A 79 -7.753 -1.808 3.635 1.00 0.31 N ATOM 285 CA GLY A 79 -6.587 -2.678 3.963 1.00 0.32 C ATOM 286 C GLY A 79 -5.463 -2.395 2.967 1.00 0.26 C ATOM 287 O GLY A 79 -4.324 -2.197 3.343 1.00 0.26 O ATOM 0 H GLY A 79 -8.629 -2.298 3.453 1.00 0.31 H new ATOM 0 HA2 GLY A 79 -6.247 -2.485 4.980 1.00 0.32 H new ATOM 0 HA3 GLY A 79 -6.876 -3.728 3.918 1.00 0.32 H new ATOM 291 N VAL A 80 -5.773 -2.355 1.699 1.00 0.23 N ATOM 292 CA VAL A 80 -4.716 -2.063 0.692 1.00 0.22 C ATOM 293 C VAL A 80 -4.082 -0.713 1.030 1.00 0.21 C ATOM 294 O VAL A 80 -2.874 -0.572 1.077 1.00 0.22 O ATOM 295 CB VAL A 80 -5.344 -2.012 -0.702 1.00 0.24 C ATOM 296 CG1 VAL A 80 -4.270 -1.658 -1.733 1.00 0.28 C ATOM 297 CG2 VAL A 80 -5.942 -3.382 -1.036 1.00 0.28 C ATOM 0 H VAL A 80 -6.707 -2.511 1.320 1.00 0.23 H new ATOM 0 HA VAL A 80 -3.953 -2.841 0.707 1.00 0.22 H new ATOM 0 HB VAL A 80 -6.128 -1.255 -0.723 1.00 0.24 H new ATOM 0 HG11 VAL A 80 -4.717 -1.622 -2.726 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -3.841 -0.685 -1.492 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -3.486 -2.415 -1.716 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -6.391 -3.351 -2.029 1.00 0.28 H new ATOM 0 HG22 VAL A 80 -5.156 -4.137 -1.017 1.00 0.28 H new ATOM 0 HG23 VAL A 80 -6.706 -3.635 -0.300 1.00 0.28 H new ATOM 307 N MET A 81 -4.895 0.275 1.284 1.00 0.22 N ATOM 308 CA MET A 81 -4.360 1.616 1.643 1.00 0.25 C ATOM 309 C MET A 81 -3.466 1.496 2.879 1.00 0.27 C ATOM 310 O MET A 81 -2.376 2.030 2.925 1.00 0.28 O ATOM 311 CB MET A 81 -5.523 2.564 1.942 1.00 0.29 C ATOM 312 CG MET A 81 -6.429 2.666 0.713 1.00 0.36 C ATOM 313 SD MET A 81 -6.343 4.343 0.039 1.00 1.07 S ATOM 314 CE MET A 81 -7.061 3.974 -1.581 1.00 1.70 C ATOM 0 H MET A 81 -5.913 0.209 1.258 1.00 0.22 H new ATOM 0 HA MET A 81 -3.775 2.009 0.811 1.00 0.25 H new ATOM 0 HB2 MET A 81 -6.092 2.199 2.797 1.00 0.29 H new ATOM 0 HB3 MET A 81 -5.143 3.550 2.209 1.00 0.29 H new ATOM 0 HG2 MET A 81 -6.119 1.943 -0.042 1.00 0.36 H new ATOM 0 HG3 MET A 81 -7.457 2.424 0.984 1.00 0.36 H new ATOM 0 HE1 MET A 81 -7.105 4.886 -2.176 1.00 1.70 H new ATOM 0 HE2 MET A 81 -6.444 3.236 -2.093 1.00 1.70 H new ATOM 0 HE3 MET A 81 -8.068 3.577 -1.451 1.00 1.70 H new ATOM 324 N ALA A 82 -3.930 0.806 3.888 1.00 0.28 N ATOM 325 CA ALA A 82 -3.122 0.658 5.129 1.00 0.32 C ATOM 326 C ALA A 82 -1.762 0.037 4.797 1.00 0.30 C ATOM 327 O ALA A 82 -0.737 0.516 5.240 1.00 0.30 O ATOM 328 CB ALA A 82 -3.874 -0.212 6.147 1.00 0.37 C ATOM 0 H ALA A 82 -4.836 0.338 3.904 1.00 0.28 H new ATOM 0 HA ALA A 82 -2.959 1.643 5.567 1.00 0.32 H new ATOM 0 HB1 ALA A 82 -3.274 -0.314 7.051 1.00 0.37 H new ATOM 0 HB2 ALA A 82 -4.826 0.258 6.394 1.00 0.37 H new ATOM 0 HB3 ALA A 82 -4.056 -1.198 5.719 1.00 0.37 H new ATOM 334 N GLY A 83 -1.720 -1.014 4.019 1.00 0.28 N ATOM 335 CA GLY A 83 -0.401 -1.612 3.687 1.00 0.27 C ATOM 336 C GLY A 83 0.469 -0.537 3.040 1.00 0.23 C ATOM 337 O GLY A 83 1.615 -0.347 3.398 1.00 0.23 O ATOM 0 H GLY A 83 -2.531 -1.475 3.607 1.00 0.28 H new ATOM 0 HA2 GLY A 83 0.078 -1.996 4.588 1.00 0.27 H new ATOM 0 HA3 GLY A 83 -0.528 -2.456 3.009 1.00 0.27 H new ATOM 341 N VAL A 84 -0.075 0.175 2.092 1.00 0.21 N ATOM 342 CA VAL A 84 0.711 1.248 1.422 1.00 0.19 C ATOM 343 C VAL A 84 1.210 2.265 2.456 1.00 0.20 C ATOM 344 O VAL A 84 2.363 2.648 2.450 1.00 0.19 O ATOM 345 CB VAL A 84 -0.174 1.959 0.398 1.00 0.22 C ATOM 346 CG1 VAL A 84 0.634 3.052 -0.306 1.00 0.28 C ATOM 347 CG2 VAL A 84 -0.670 0.947 -0.637 1.00 0.27 C ATOM 0 H VAL A 84 -1.030 0.060 1.753 1.00 0.21 H new ATOM 0 HA VAL A 84 1.570 0.800 0.923 1.00 0.19 H new ATOM 0 HB VAL A 84 -1.027 2.408 0.906 1.00 0.22 H new ATOM 0 HG11 VAL A 84 0.002 3.558 -1.036 1.00 0.28 H new ATOM 0 HG12 VAL A 84 0.988 3.774 0.430 1.00 0.28 H new ATOM 0 HG13 VAL A 84 1.488 2.603 -0.814 1.00 0.28 H new ATOM 0 HG21 VAL A 84 -1.301 1.453 -1.367 1.00 0.27 H new ATOM 0 HG22 VAL A 84 0.184 0.498 -1.144 1.00 0.27 H new ATOM 0 HG23 VAL A 84 -1.246 0.168 -0.137 1.00 0.27 H new ATOM 357 N ILE A 85 0.352 2.720 3.334 1.00 0.23 N ATOM 358 CA ILE A 85 0.791 3.725 4.347 1.00 0.27 C ATOM 359 C ILE A 85 1.966 3.172 5.166 1.00 0.27 C ATOM 360 O ILE A 85 2.961 3.841 5.360 1.00 0.28 O ATOM 361 CB ILE A 85 -0.397 4.088 5.263 1.00 0.33 C ATOM 362 CG1 ILE A 85 -0.339 5.582 5.591 1.00 0.67 C ATOM 363 CG2 ILE A 85 -0.356 3.286 6.572 1.00 0.75 C ATOM 364 CD1 ILE A 85 -1.386 6.328 4.761 1.00 1.20 C ATOM 0 H ILE A 85 -0.627 2.441 3.393 1.00 0.23 H new ATOM 0 HA ILE A 85 1.129 4.629 3.839 1.00 0.27 H new ATOM 0 HB ILE A 85 -1.321 3.846 4.739 1.00 0.33 H new ATOM 0 HG12 ILE A 85 -0.523 5.739 6.654 1.00 0.67 H new ATOM 0 HG13 ILE A 85 0.656 5.974 5.378 1.00 0.67 H new ATOM 0 HG21 ILE A 85 -1.206 3.564 7.196 1.00 0.75 H new ATOM 0 HG22 ILE A 85 -0.404 2.220 6.348 1.00 0.75 H new ATOM 0 HG23 ILE A 85 0.571 3.504 7.103 1.00 0.75 H new ATOM 0 HD11 ILE A 85 -1.345 7.392 4.994 1.00 1.20 H new ATOM 0 HD12 ILE A 85 -1.182 6.181 3.700 1.00 1.20 H new ATOM 0 HD13 ILE A 85 -2.378 5.943 4.996 1.00 1.20 H new ATOM 376 N GLY A 86 1.863 1.960 5.646 1.00 0.29 N ATOM 377 CA GLY A 86 2.986 1.390 6.443 1.00 0.33 C ATOM 378 C GLY A 86 4.260 1.414 5.600 1.00 0.30 C ATOM 379 O GLY A 86 5.306 1.848 6.041 1.00 0.33 O ATOM 0 H GLY A 86 1.058 1.346 5.522 1.00 0.29 H new ATOM 0 HA2 GLY A 86 3.129 1.966 7.357 1.00 0.33 H new ATOM 0 HA3 GLY A 86 2.753 0.368 6.744 1.00 0.33 H new ATOM 383 N THR A 87 4.171 0.962 4.379 1.00 0.25 N ATOM 384 CA THR A 87 5.366 0.970 3.491 1.00 0.25 C ATOM 385 C THR A 87 5.892 2.400 3.370 1.00 0.26 C ATOM 386 O THR A 87 7.074 2.652 3.485 1.00 0.32 O ATOM 387 CB THR A 87 4.984 0.441 2.105 1.00 0.24 C ATOM 388 OG1 THR A 87 4.223 -0.752 2.247 1.00 0.34 O ATOM 389 CG2 THR A 87 6.255 0.142 1.308 1.00 0.31 C ATOM 0 H THR A 87 3.321 0.587 3.958 1.00 0.25 H new ATOM 0 HA THR A 87 6.140 0.330 3.915 1.00 0.25 H new ATOM 0 HB THR A 87 4.392 1.190 1.579 1.00 0.24 H new ATOM 0 HG1 THR A 87 3.302 -0.525 2.492 1.00 0.34 H new ATOM 0 HG21 THR A 87 5.986 -0.235 0.321 1.00 0.31 H new ATOM 0 HG22 THR A 87 6.840 1.055 1.200 1.00 0.31 H new ATOM 0 HG23 THR A 87 6.846 -0.608 1.834 1.00 0.31 H new ATOM 397 N ILE A 88 5.014 3.338 3.129 1.00 0.24 N ATOM 398 CA ILE A 88 5.450 4.755 2.991 1.00 0.33 C ATOM 399 C ILE A 88 6.194 5.188 4.253 1.00 0.39 C ATOM 400 O ILE A 88 7.254 5.778 4.186 1.00 0.47 O ATOM 401 CB ILE A 88 4.222 5.646 2.794 1.00 0.37 C ATOM 402 CG1 ILE A 88 3.581 5.336 1.439 1.00 0.39 C ATOM 403 CG2 ILE A 88 4.644 7.115 2.833 1.00 0.47 C ATOM 404 CD1 ILE A 88 2.487 6.364 1.146 1.00 0.49 C ATOM 0 H ILE A 88 4.012 3.181 3.022 1.00 0.24 H new ATOM 0 HA ILE A 88 6.113 4.848 2.131 1.00 0.33 H new ATOM 0 HB ILE A 88 3.503 5.454 3.590 1.00 0.37 H new ATOM 0 HG12 ILE A 88 4.336 5.359 0.653 1.00 0.39 H new ATOM 0 HG13 ILE A 88 3.159 4.331 1.446 1.00 0.39 H new ATOM 0 HG21 ILE A 88 3.768 7.749 2.693 1.00 0.47 H new ATOM 0 HG22 ILE A 88 5.102 7.337 3.797 1.00 0.47 H new ATOM 0 HG23 ILE A 88 5.363 7.308 2.037 1.00 0.47 H new ATOM 0 HD11 ILE A 88 2.030 6.144 0.181 1.00 0.49 H new ATOM 0 HD12 ILE A 88 1.727 6.319 1.926 1.00 0.49 H new ATOM 0 HD13 ILE A 88 2.923 7.363 1.122 1.00 0.49 H new ATOM 416 N LEU A 89 5.653 4.903 5.407 1.00 0.39 N ATOM 417 CA LEU A 89 6.346 5.307 6.660 1.00 0.49 C ATOM 418 C LEU A 89 7.752 4.697 6.672 1.00 0.53 C ATOM 419 O LEU A 89 8.725 5.371 6.951 1.00 0.62 O ATOM 420 CB LEU A 89 5.517 4.864 7.888 1.00 0.53 C ATOM 421 CG LEU A 89 6.012 3.529 8.461 1.00 0.59 C ATOM 422 CD1 LEU A 89 7.296 3.754 9.263 1.00 0.68 C ATOM 423 CD2 LEU A 89 4.938 2.948 9.384 1.00 0.65 C ATOM 0 H LEU A 89 4.768 4.412 5.534 1.00 0.39 H new ATOM 0 HA LEU A 89 6.442 6.392 6.706 1.00 0.49 H new ATOM 0 HB2 LEU A 89 5.571 5.632 8.659 1.00 0.53 H new ATOM 0 HB3 LEU A 89 4.469 4.771 7.604 1.00 0.53 H new ATOM 0 HG LEU A 89 6.213 2.837 7.643 1.00 0.59 H new ATOM 0 HD11 LEU A 89 7.643 2.803 9.668 1.00 0.68 H new ATOM 0 HD12 LEU A 89 8.063 4.173 8.612 1.00 0.68 H new ATOM 0 HD13 LEU A 89 7.097 4.446 10.081 1.00 0.68 H new ATOM 0 HD21 LEU A 89 5.285 1.999 9.794 1.00 0.65 H new ATOM 0 HD22 LEU A 89 4.742 3.645 10.199 1.00 0.65 H new ATOM 0 HD23 LEU A 89 4.021 2.785 8.818 1.00 0.65 H new ATOM 435 N LEU A 90 7.875 3.432 6.361 1.00 0.49 N ATOM 436 CA LEU A 90 9.229 2.804 6.346 1.00 0.57 C ATOM 437 C LEU A 90 10.130 3.570 5.376 1.00 0.60 C ATOM 438 O LEU A 90 11.253 3.912 5.691 1.00 0.71 O ATOM 439 CB LEU A 90 9.115 1.347 5.890 1.00 0.56 C ATOM 440 CG LEU A 90 8.559 0.494 7.032 1.00 1.24 C ATOM 441 CD1 LEU A 90 8.509 -0.971 6.596 1.00 1.76 C ATOM 442 CD2 LEU A 90 9.465 0.629 8.257 1.00 1.92 C ATOM 0 H LEU A 90 7.103 2.811 6.119 1.00 0.49 H new ATOM 0 HA LEU A 90 9.656 2.837 7.348 1.00 0.57 H new ATOM 0 HB2 LEU A 90 8.462 1.278 5.020 1.00 0.56 H new ATOM 0 HB3 LEU A 90 10.093 0.973 5.586 1.00 0.56 H new ATOM 0 HG LEU A 90 7.554 0.834 7.283 1.00 1.24 H new ATOM 0 HD11 LEU A 90 8.113 -1.579 7.409 1.00 1.76 H new ATOM 0 HD12 LEU A 90 7.864 -1.069 5.722 1.00 1.76 H new ATOM 0 HD13 LEU A 90 9.514 -1.310 6.345 1.00 1.76 H new ATOM 0 HD21 LEU A 90 9.069 0.021 9.071 1.00 1.92 H new ATOM 0 HD22 LEU A 90 10.470 0.289 8.006 1.00 1.92 H new ATOM 0 HD23 LEU A 90 9.503 1.673 8.569 1.00 1.92 H new ATOM 454 N ILE A 91 9.641 3.843 4.196 1.00 0.55 N ATOM 455 CA ILE A 91 10.459 4.587 3.197 1.00 0.65 C ATOM 456 C ILE A 91 10.891 5.929 3.783 1.00 0.75 C ATOM 457 O ILE A 91 12.042 6.309 3.696 1.00 0.87 O ATOM 458 CB ILE A 91 9.632 4.818 1.932 1.00 0.63 C ATOM 459 CG1 ILE A 91 9.147 3.473 1.387 1.00 0.58 C ATOM 460 CG2 ILE A 91 10.494 5.510 0.875 1.00 0.75 C ATOM 461 CD1 ILE A 91 8.101 3.712 0.297 1.00 0.66 C ATOM 0 H ILE A 91 8.707 3.581 3.881 1.00 0.55 H new ATOM 0 HA ILE A 91 11.346 4.004 2.948 1.00 0.65 H new ATOM 0 HB ILE A 91 8.775 5.447 2.171 1.00 0.63 H new ATOM 0 HG12 ILE A 91 9.987 2.908 0.982 1.00 0.58 H new ATOM 0 HG13 ILE A 91 8.719 2.875 2.192 1.00 0.58 H new ATOM 0 HG21 ILE A 91 9.903 5.674 -0.026 1.00 0.75 H new ATOM 0 HG22 ILE A 91 10.842 6.468 1.260 1.00 0.75 H new ATOM 0 HG23 ILE A 91 11.352 4.881 0.637 1.00 0.75 H new ATOM 0 HD11 ILE A 91 7.755 2.754 -0.092 1.00 0.66 H new ATOM 0 HD12 ILE A 91 7.257 4.260 0.716 1.00 0.66 H new ATOM 0 HD13 ILE A 91 8.544 4.293 -0.512 1.00 0.66 H new ATOM 473 N SER A 92 9.986 6.654 4.378 1.00 0.73 N ATOM 474 CA SER A 92 10.374 7.965 4.957 1.00 0.87 C ATOM 475 C SER A 92 11.502 7.745 5.962 1.00 0.94 C ATOM 476 O SER A 92 12.507 8.427 5.940 1.00 1.07 O ATOM 477 CB SER A 92 9.172 8.590 5.666 1.00 0.86 C ATOM 478 OG SER A 92 8.026 7.777 5.451 1.00 1.29 O ATOM 0 H SER A 92 9.005 6.397 4.487 1.00 0.73 H new ATOM 0 HA SER A 92 10.708 8.635 4.164 1.00 0.87 H new ATOM 0 HB2 SER A 92 9.372 8.682 6.734 1.00 0.86 H new ATOM 0 HB3 SER A 92 8.995 9.597 5.287 1.00 0.86 H new ATOM 0 HG SER A 92 7.227 8.249 5.765 1.00 1.29 H new ATOM 484 N TYR A 93 11.355 6.787 6.838 1.00 0.89 N ATOM 485 CA TYR A 93 12.438 6.526 7.825 1.00 1.00 C ATOM 486 C TYR A 93 13.742 6.224 7.081 1.00 1.05 C ATOM 487 O TYR A 93 14.782 6.771 7.388 1.00 1.18 O ATOM 488 CB TYR A 93 12.059 5.327 8.699 1.00 0.96 C ATOM 489 CG TYR A 93 12.995 5.250 9.880 1.00 1.27 C ATOM 490 CD1 TYR A 93 14.329 4.867 9.692 1.00 2.13 C ATOM 491 CD2 TYR A 93 12.530 5.562 11.164 1.00 1.62 C ATOM 492 CE1 TYR A 93 15.198 4.797 10.787 1.00 2.53 C ATOM 493 CE2 TYR A 93 13.400 5.491 12.259 1.00 1.95 C ATOM 494 CZ TYR A 93 14.734 5.109 12.071 1.00 2.15 C ATOM 495 OH TYR A 93 15.591 5.039 13.150 1.00 2.64 O ATOM 0 H TYR A 93 10.539 6.180 6.912 1.00 0.89 H new ATOM 0 HA TYR A 93 12.573 7.404 8.456 1.00 1.00 H new ATOM 0 HB2 TYR A 93 11.029 5.425 9.043 1.00 0.96 H new ATOM 0 HB3 TYR A 93 12.114 4.407 8.117 1.00 0.96 H new ATOM 0 HD1 TYR A 93 14.687 4.626 8.702 1.00 2.13 H new ATOM 0 HD2 TYR A 93 11.501 5.857 11.309 1.00 1.62 H new ATOM 0 HE1 TYR A 93 16.227 4.502 10.642 1.00 2.53 H new ATOM 0 HE2 TYR A 93 13.042 5.731 13.249 1.00 1.95 H new ATOM 0 HH TYR A 93 15.110 5.288 13.967 1.00 2.64 H new ATOM 505 N GLY A 94 13.694 5.360 6.097 1.00 0.97 N ATOM 506 CA GLY A 94 14.930 5.035 5.332 1.00 1.05 C ATOM 507 C GLY A 94 15.509 6.314 4.731 1.00 1.16 C ATOM 508 O GLY A 94 16.689 6.583 4.835 1.00 1.29 O ATOM 0 H GLY A 94 12.853 4.869 5.794 1.00 0.97 H new ATOM 0 HA2 GLY A 94 15.663 4.565 5.988 1.00 1.05 H new ATOM 0 HA3 GLY A 94 14.704 4.319 4.542 1.00 1.05 H new ATOM 512 N ILE A 95 14.684 7.110 4.106 1.00 1.14 N ATOM 513 CA ILE A 95 15.191 8.377 3.503 1.00 1.29 C ATOM 514 C ILE A 95 15.857 9.218 4.598 1.00 1.41 C ATOM 515 O ILE A 95 16.948 9.728 4.427 1.00 1.55 O ATOM 516 CB ILE A 95 14.026 9.156 2.875 1.00 1.28 C ATOM 517 CG1 ILE A 95 13.691 8.557 1.506 1.00 1.74 C ATOM 518 CG2 ILE A 95 14.415 10.627 2.691 1.00 1.77 C ATOM 519 CD1 ILE A 95 12.275 7.977 1.534 1.00 2.19 C ATOM 0 H ILE A 95 13.685 6.939 3.987 1.00 1.14 H new ATOM 0 HA ILE A 95 15.919 8.150 2.725 1.00 1.29 H new ATOM 0 HB ILE A 95 13.161 9.089 3.535 1.00 1.28 H new ATOM 0 HG12 ILE A 95 13.766 9.323 0.734 1.00 1.74 H new ATOM 0 HG13 ILE A 95 14.410 7.777 1.253 1.00 1.74 H new ATOM 0 HG21 ILE A 95 13.582 11.171 2.245 1.00 1.77 H new ATOM 0 HG22 ILE A 95 14.656 11.064 3.660 1.00 1.77 H new ATOM 0 HG23 ILE A 95 15.284 10.694 2.037 1.00 1.77 H new ATOM 0 HD11 ILE A 95 12.037 7.551 0.559 1.00 2.19 H new ATOM 0 HD12 ILE A 95 12.216 7.199 2.295 1.00 2.19 H new ATOM 0 HD13 ILE A 95 11.562 8.768 1.768 1.00 2.19 H new ATOM 531 N ARG A 96 15.207 9.365 5.720 1.00 1.37 N ATOM 532 CA ARG A 96 15.799 10.172 6.826 1.00 1.51 C ATOM 533 C ARG A 96 17.167 9.598 7.204 1.00 1.58 C ATOM 534 O ARG A 96 18.135 10.317 7.348 1.00 1.73 O ATOM 535 CB ARG A 96 14.876 10.128 8.048 1.00 1.46 C ATOM 536 CG ARG A 96 15.223 11.282 8.990 1.00 1.73 C ATOM 537 CD ARG A 96 14.204 12.409 8.812 1.00 2.03 C ATOM 538 NE ARG A 96 12.831 11.876 9.040 1.00 2.00 N ATOM 539 CZ ARG A 96 11.834 12.697 9.227 1.00 2.45 C ATOM 540 NH1 ARG A 96 11.765 13.401 10.324 1.00 2.76 N ATOM 541 NH2 ARG A 96 10.906 12.815 8.317 1.00 3.14 N ATOM 0 H ARG A 96 14.292 8.961 5.919 1.00 1.37 H new ATOM 0 HA ARG A 96 15.915 11.204 6.495 1.00 1.51 H new ATOM 0 HB2 ARG A 96 13.835 10.201 7.734 1.00 1.46 H new ATOM 0 HB3 ARG A 96 14.986 9.175 8.566 1.00 1.46 H new ATOM 0 HG2 ARG A 96 15.221 10.935 10.023 1.00 1.73 H new ATOM 0 HG3 ARG A 96 16.227 11.649 8.779 1.00 1.73 H new ATOM 0 HD2 ARG A 96 14.413 13.217 9.513 1.00 2.03 H new ATOM 0 HD3 ARG A 96 14.281 12.829 7.809 1.00 2.03 H new ATOM 0 HE ARG A 96 12.670 10.869 9.050 1.00 2.00 H new ATOM 0 HH11 ARG A 96 12.490 13.309 11.035 1.00 2.76 H new ATOM 0 HH12 ARG A 96 10.986 14.043 10.470 1.00 2.76 H new ATOM 0 HH21 ARG A 96 10.960 12.265 7.459 1.00 3.14 H new ATOM 0 HH22 ARG A 96 10.127 13.457 8.463 1.00 3.14 H new ATOM 555 N ARG A 97 17.251 8.308 7.372 1.00 1.50 N ATOM 556 CA ARG A 97 18.553 7.685 7.746 1.00 1.59 C ATOM 557 C ARG A 97 19.617 8.034 6.702 1.00 1.69 C ATOM 558 O ARG A 97 20.718 8.425 7.034 1.00 1.84 O ATOM 559 CB ARG A 97 18.394 6.164 7.823 1.00 1.50 C ATOM 560 CG ARG A 97 19.566 5.568 8.605 1.00 1.77 C ATOM 561 CD ARG A 97 19.644 4.063 8.340 1.00 2.23 C ATOM 562 NE ARG A 97 19.192 3.318 9.548 1.00 2.70 N ATOM 563 CZ ARG A 97 18.881 2.054 9.458 1.00 3.07 C ATOM 564 NH1 ARG A 97 18.014 1.660 8.566 1.00 3.56 N ATOM 565 NH2 ARG A 97 19.436 1.185 10.257 1.00 3.58 N ATOM 0 H ARG A 97 16.473 7.656 7.266 1.00 1.50 H new ATOM 0 HA ARG A 97 18.864 8.068 8.718 1.00 1.59 H new ATOM 0 HB2 ARG A 97 17.452 5.910 8.309 1.00 1.50 H new ATOM 0 HB3 ARG A 97 18.359 5.740 6.819 1.00 1.50 H new ATOM 0 HG2 ARG A 97 20.498 6.049 8.307 1.00 1.77 H new ATOM 0 HG3 ARG A 97 19.438 5.754 9.671 1.00 1.77 H new ATOM 0 HD2 ARG A 97 19.021 3.801 7.485 1.00 2.23 H new ATOM 0 HD3 ARG A 97 20.666 3.781 8.088 1.00 2.23 H new ATOM 0 HE ARG A 97 19.126 3.796 10.446 1.00 2.70 H new ATOM 0 HH11 ARG A 97 17.581 2.340 7.941 1.00 3.56 H new ATOM 0 HH12 ARG A 97 17.769 0.672 8.494 1.00 3.56 H new ATOM 0 HH21 ARG A 97 20.114 1.493 10.954 1.00 3.58 H new ATOM 0 HH22 ARG A 97 19.192 0.197 10.185 1.00 3.58 H new ATOM 946 N GLY B 79 -5.718 -7.632 -0.358 1.00 0.30 N ATOM 947 CA GLY B 79 -5.581 -6.220 -0.812 1.00 0.28 C ATOM 948 C GLY B 79 -4.442 -5.545 -0.049 1.00 0.22 C ATOM 949 O GLY B 79 -3.599 -4.891 -0.631 1.00 0.23 O ATOM 0 HA2 GLY B 79 -5.383 -6.189 -1.883 1.00 0.28 H new ATOM 0 HA3 GLY B 79 -6.514 -5.681 -0.645 1.00 0.28 H new ATOM 953 N VAL B 80 -4.398 -5.694 1.249 1.00 0.22 N ATOM 954 CA VAL B 80 -3.299 -5.052 2.018 1.00 0.23 C ATOM 955 C VAL B 80 -1.958 -5.544 1.472 1.00 0.22 C ATOM 956 O VAL B 80 -1.067 -4.765 1.184 1.00 0.23 O ATOM 957 CB VAL B 80 -3.430 -5.422 3.497 1.00 0.27 C ATOM 958 CG1 VAL B 80 -2.359 -4.687 4.303 1.00 0.33 C ATOM 959 CG2 VAL B 80 -4.819 -5.012 4.000 1.00 0.30 C ATOM 0 H VAL B 80 -5.069 -6.227 1.802 1.00 0.22 H new ATOM 0 HA VAL B 80 -3.356 -3.968 1.917 1.00 0.23 H new ATOM 0 HB VAL B 80 -3.300 -6.497 3.618 1.00 0.27 H new ATOM 0 HG11 VAL B 80 -2.452 -4.950 5.357 1.00 0.33 H new ATOM 0 HG12 VAL B 80 -1.371 -4.975 3.943 1.00 0.33 H new ATOM 0 HG13 VAL B 80 -2.489 -3.611 4.185 1.00 0.33 H new ATOM 0 HG21 VAL B 80 -4.916 -5.274 5.054 1.00 0.30 H new ATOM 0 HG22 VAL B 80 -4.946 -3.936 3.880 1.00 0.30 H new ATOM 0 HG23 VAL B 80 -5.583 -5.534 3.424 1.00 0.30 H new ATOM 969 N MET B 81 -1.816 -6.830 1.294 1.00 0.22 N ATOM 970 CA MET B 81 -0.544 -7.363 0.734 1.00 0.23 C ATOM 971 C MET B 81 -0.295 -6.720 -0.631 1.00 0.24 C ATOM 972 O MET B 81 0.788 -6.256 -0.931 1.00 0.25 O ATOM 973 CB MET B 81 -0.651 -8.882 0.569 1.00 0.26 C ATOM 974 CG MET B 81 -1.094 -9.510 1.891 1.00 0.32 C ATOM 975 SD MET B 81 0.126 -10.743 2.411 1.00 1.15 S ATOM 976 CE MET B 81 1.567 -9.649 2.415 1.00 1.83 C ATOM 0 H MET B 81 -2.524 -7.531 1.512 1.00 0.22 H new ATOM 0 HA MET B 81 0.280 -7.132 1.409 1.00 0.23 H new ATOM 0 HB2 MET B 81 -1.366 -9.123 -0.218 1.00 0.26 H new ATOM 0 HB3 MET B 81 0.311 -9.294 0.263 1.00 0.26 H new ATOM 0 HG2 MET B 81 -1.197 -8.740 2.655 1.00 0.32 H new ATOM 0 HG3 MET B 81 -2.072 -9.977 1.775 1.00 0.32 H new ATOM 0 HE1 MET B 81 2.311 -10.030 3.114 1.00 1.83 H new ATOM 0 HE2 MET B 81 1.996 -9.609 1.414 1.00 1.83 H new ATOM 0 HE3 MET B 81 1.263 -8.648 2.720 1.00 1.83 H new ATOM 986 N ALA B 82 -1.304 -6.696 -1.461 1.00 0.25 N ATOM 987 CA ALA B 82 -1.157 -6.094 -2.816 1.00 0.27 C ATOM 988 C ALA B 82 -0.701 -4.634 -2.699 1.00 0.26 C ATOM 989 O ALA B 82 0.200 -4.208 -3.392 1.00 0.27 O ATOM 990 CB ALA B 82 -2.488 -6.180 -3.577 1.00 0.31 C ATOM 0 H ALA B 82 -2.230 -7.071 -1.255 1.00 0.25 H new ATOM 0 HA ALA B 82 -0.401 -6.650 -3.370 1.00 0.27 H new ATOM 0 HB1 ALA B 82 -2.371 -5.738 -4.566 1.00 0.31 H new ATOM 0 HB2 ALA B 82 -2.782 -7.225 -3.679 1.00 0.31 H new ATOM 0 HB3 ALA B 82 -3.258 -5.639 -3.026 1.00 0.31 H new ATOM 996 N GLY B 83 -1.313 -3.855 -1.840 1.00 0.25 N ATOM 997 CA GLY B 83 -0.894 -2.431 -1.715 1.00 0.26 C ATOM 998 C GLY B 83 0.593 -2.369 -1.376 1.00 0.24 C ATOM 999 O GLY B 83 1.348 -1.629 -1.979 1.00 0.24 O ATOM 0 H GLY B 83 -2.076 -4.143 -1.228 1.00 0.25 H new ATOM 0 HA2 GLY B 83 -1.088 -1.900 -2.647 1.00 0.26 H new ATOM 0 HA3 GLY B 83 -1.477 -1.936 -0.938 1.00 0.26 H new ATOM 1003 N VAL B 84 1.024 -3.146 -0.421 1.00 0.22 N ATOM 1004 CA VAL B 84 2.467 -3.130 -0.055 1.00 0.21 C ATOM 1005 C VAL B 84 3.313 -3.462 -1.289 1.00 0.21 C ATOM 1006 O VAL B 84 4.286 -2.796 -1.583 1.00 0.21 O ATOM 1007 CB VAL B 84 2.725 -4.172 1.035 1.00 0.23 C ATOM 1008 CG1 VAL B 84 4.232 -4.360 1.217 1.00 0.28 C ATOM 1009 CG2 VAL B 84 2.107 -3.695 2.351 1.00 0.31 C ATOM 0 H VAL B 84 0.443 -3.788 0.119 1.00 0.22 H new ATOM 0 HA VAL B 84 2.738 -2.141 0.314 1.00 0.21 H new ATOM 0 HB VAL B 84 2.275 -5.121 0.744 1.00 0.23 H new ATOM 0 HG11 VAL B 84 4.415 -5.103 1.994 1.00 0.28 H new ATOM 0 HG12 VAL B 84 4.672 -4.700 0.279 1.00 0.28 H new ATOM 0 HG13 VAL B 84 4.684 -3.412 1.508 1.00 0.28 H new ATOM 0 HG21 VAL B 84 2.290 -4.436 3.129 1.00 0.31 H new ATOM 0 HG22 VAL B 84 2.557 -2.746 2.641 1.00 0.31 H new ATOM 0 HG23 VAL B 84 1.033 -3.562 2.222 1.00 0.31 H new ATOM 1019 N ILE B 85 2.953 -4.491 -2.012 1.00 0.23 N ATOM 1020 CA ILE B 85 3.739 -4.866 -3.222 1.00 0.25 C ATOM 1021 C ILE B 85 3.807 -3.688 -4.200 1.00 0.26 C ATOM 1022 O ILE B 85 4.860 -3.358 -4.708 1.00 0.26 O ATOM 1023 CB ILE B 85 3.075 -6.060 -3.911 1.00 0.30 C ATOM 1024 CG1 ILE B 85 3.021 -7.242 -2.940 1.00 0.32 C ATOM 1025 CG2 ILE B 85 3.890 -6.454 -5.144 1.00 0.40 C ATOM 1026 CD1 ILE B 85 4.437 -7.764 -2.692 1.00 1.06 C ATOM 0 H ILE B 85 2.149 -5.087 -1.816 1.00 0.23 H new ATOM 0 HA ILE B 85 4.751 -5.131 -2.916 1.00 0.25 H new ATOM 0 HB ILE B 85 2.063 -5.789 -4.214 1.00 0.30 H new ATOM 0 HG12 ILE B 85 2.566 -6.933 -1.999 1.00 0.32 H new ATOM 0 HG13 ILE B 85 2.396 -8.035 -3.351 1.00 0.32 H new ATOM 0 HG21 ILE B 85 3.418 -7.305 -5.636 1.00 0.40 H new ATOM 0 HG22 ILE B 85 3.933 -5.613 -5.836 1.00 0.40 H new ATOM 0 HG23 ILE B 85 4.901 -6.726 -4.840 1.00 0.40 H new ATOM 0 HD11 ILE B 85 4.399 -8.606 -2.001 1.00 1.06 H new ATOM 0 HD12 ILE B 85 4.875 -8.089 -3.636 1.00 1.06 H new ATOM 0 HD13 ILE B 85 5.048 -6.970 -2.263 1.00 1.06 H new ATOM 1038 N GLY B 86 2.697 -3.052 -4.476 1.00 0.27 N ATOM 1039 CA GLY B 86 2.724 -1.906 -5.430 1.00 0.30 C ATOM 1040 C GLY B 86 3.710 -0.852 -4.927 1.00 0.27 C ATOM 1041 O GLY B 86 4.545 -0.365 -5.666 1.00 0.29 O ATOM 0 H GLY B 86 1.782 -3.275 -4.085 1.00 0.27 H new ATOM 0 HA2 GLY B 86 3.017 -2.251 -6.422 1.00 0.30 H new ATOM 0 HA3 GLY B 86 1.728 -1.473 -5.524 1.00 0.30 H new ATOM 1045 N THR B 87 3.634 -0.507 -3.672 1.00 0.24 N ATOM 1046 CA THR B 87 4.580 0.501 -3.122 1.00 0.24 C ATOM 1047 C THR B 87 6.012 0.012 -3.348 1.00 0.24 C ATOM 1048 O THR B 87 6.870 0.746 -3.799 1.00 0.28 O ATOM 1049 CB THR B 87 4.328 0.685 -1.626 1.00 0.25 C ATOM 1050 OG1 THR B 87 2.964 1.022 -1.415 1.00 0.32 O ATOM 1051 CG2 THR B 87 5.223 1.805 -1.090 1.00 0.28 C ATOM 0 H THR B 87 2.958 -0.879 -3.005 1.00 0.24 H new ATOM 0 HA THR B 87 4.433 1.457 -3.625 1.00 0.24 H new ATOM 0 HB THR B 87 4.558 -0.242 -1.101 1.00 0.25 H new ATOM 0 HG1 THR B 87 2.415 0.212 -1.467 1.00 0.32 H new ATOM 0 HG21 THR B 87 5.043 1.936 -0.023 1.00 0.28 H new ATOM 0 HG22 THR B 87 6.269 1.544 -1.252 1.00 0.28 H new ATOM 0 HG23 THR B 87 4.996 2.734 -1.613 1.00 0.28 H new ATOM 1059 N ILE B 88 6.270 -1.228 -3.033 1.00 0.23 N ATOM 1060 CA ILE B 88 7.639 -1.784 -3.220 1.00 0.29 C ATOM 1061 C ILE B 88 8.066 -1.629 -4.681 1.00 0.33 C ATOM 1062 O ILE B 88 9.166 -1.202 -4.971 1.00 0.40 O ATOM 1063 CB ILE B 88 7.641 -3.266 -2.842 1.00 0.33 C ATOM 1064 CG1 ILE B 88 7.470 -3.403 -1.327 1.00 0.34 C ATOM 1065 CG2 ILE B 88 8.968 -3.900 -3.263 1.00 0.40 C ATOM 1066 CD1 ILE B 88 7.755 -4.847 -0.909 1.00 0.41 C ATOM 0 H ILE B 88 5.587 -1.883 -2.652 1.00 0.23 H new ATOM 0 HA ILE B 88 8.338 -1.243 -2.583 1.00 0.29 H new ATOM 0 HB ILE B 88 6.820 -3.772 -3.350 1.00 0.33 H new ATOM 0 HG12 ILE B 88 8.148 -2.723 -0.811 1.00 0.34 H new ATOM 0 HG13 ILE B 88 6.457 -3.123 -1.038 1.00 0.34 H new ATOM 0 HG21 ILE B 88 8.968 -4.956 -2.993 1.00 0.40 H new ATOM 0 HG22 ILE B 88 9.093 -3.801 -4.341 1.00 0.40 H new ATOM 0 HG23 ILE B 88 9.790 -3.395 -2.755 1.00 0.40 H new ATOM 0 HD11 ILE B 88 7.633 -4.944 0.170 1.00 0.41 H new ATOM 0 HD12 ILE B 88 7.059 -5.516 -1.415 1.00 0.41 H new ATOM 0 HD13 ILE B 88 8.776 -5.111 -1.184 1.00 0.41 H new ATOM 1078 N LEU B 89 7.213 -1.978 -5.606 1.00 0.33 N ATOM 1079 CA LEU B 89 7.590 -1.850 -7.041 1.00 0.41 C ATOM 1080 C LEU B 89 7.985 -0.395 -7.326 1.00 0.44 C ATOM 1081 O LEU B 89 9.000 -0.130 -7.938 1.00 0.51 O ATOM 1082 CB LEU B 89 6.411 -2.314 -7.931 1.00 0.44 C ATOM 1083 CG LEU B 89 5.679 -1.129 -8.581 1.00 0.76 C ATOM 1084 CD1 LEU B 89 6.539 -0.544 -9.705 1.00 1.14 C ATOM 1085 CD2 LEU B 89 4.352 -1.617 -9.165 1.00 1.06 C ATOM 0 H LEU B 89 6.277 -2.344 -5.431 1.00 0.33 H new ATOM 0 HA LEU B 89 8.445 -2.486 -7.270 1.00 0.41 H new ATOM 0 HB2 LEU B 89 6.784 -2.980 -8.709 1.00 0.44 H new ATOM 0 HB3 LEU B 89 5.707 -2.889 -7.329 1.00 0.44 H new ATOM 0 HG LEU B 89 5.494 -0.361 -7.830 1.00 0.76 H new ATOM 0 HD11 LEU B 89 6.017 0.296 -10.163 1.00 1.14 H new ATOM 0 HD12 LEU B 89 7.489 -0.201 -9.295 1.00 1.14 H new ATOM 0 HD13 LEU B 89 6.724 -1.310 -10.458 1.00 1.14 H new ATOM 0 HD21 LEU B 89 3.828 -0.780 -9.627 1.00 1.06 H new ATOM 0 HD22 LEU B 89 4.545 -2.384 -9.915 1.00 1.06 H new ATOM 0 HD23 LEU B 89 3.736 -2.035 -8.369 1.00 1.06 H new ATOM 1097 N LEU B 90 7.201 0.548 -6.878 1.00 0.40 N ATOM 1098 CA LEU B 90 7.559 1.978 -7.124 1.00 0.47 C ATOM 1099 C LEU B 90 8.950 2.244 -6.544 1.00 0.51 C ATOM 1100 O LEU B 90 9.803 2.823 -7.187 1.00 0.60 O ATOM 1101 CB LEU B 90 6.539 2.903 -6.447 1.00 0.47 C ATOM 1102 CG LEU B 90 5.702 3.608 -7.516 1.00 1.14 C ATOM 1103 CD1 LEU B 90 6.628 4.320 -8.502 1.00 2.02 C ATOM 1104 CD2 LEU B 90 4.855 2.576 -8.265 1.00 1.67 C ATOM 0 H LEU B 90 6.337 0.395 -6.358 1.00 0.40 H new ATOM 0 HA LEU B 90 7.554 2.174 -8.196 1.00 0.47 H new ATOM 0 HB2 LEU B 90 5.893 2.327 -5.785 1.00 0.47 H new ATOM 0 HB3 LEU B 90 7.053 3.639 -5.829 1.00 0.47 H new ATOM 0 HG LEU B 90 5.047 4.339 -7.041 1.00 1.14 H new ATOM 0 HD11 LEU B 90 6.031 4.822 -9.264 1.00 2.02 H new ATOM 0 HD12 LEU B 90 7.230 5.056 -7.969 1.00 2.02 H new ATOM 0 HD13 LEU B 90 7.284 3.590 -8.977 1.00 2.02 H new ATOM 0 HD21 LEU B 90 4.259 3.078 -9.027 1.00 1.67 H new ATOM 0 HD22 LEU B 90 5.509 1.845 -8.740 1.00 1.67 H new ATOM 0 HD23 LEU B 90 4.194 2.069 -7.562 1.00 1.67 H new