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 100:sc= -0.862 USER MOD Single : A 92 SER OG : rot 180:sc= -0.304 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : B 81 MET CE :methyl -151:sc= -0.0826 (180deg=-1.3) USER MOD Single : B 87 THR OG1 : rot -14:sc= -3.76! USER MOD ----------------------------------------------------------------- ATOM 207 N LEU A 75 -13.552 -2.017 3.198 1.00 0.72 N ATOM 208 CA LEU A 75 -12.398 -2.441 4.042 1.00 0.69 C ATOM 209 C LEU A 75 -11.256 -2.939 3.156 1.00 0.58 C ATOM 210 O LEU A 75 -10.114 -2.580 3.354 1.00 0.50 O ATOM 211 CB LEU A 75 -12.828 -3.565 4.989 1.00 0.82 C ATOM 212 CG LEU A 75 -12.108 -3.409 6.330 1.00 0.88 C ATOM 213 CD1 LEU A 75 -12.274 -4.690 7.150 1.00 0.87 C ATOM 214 CD2 LEU A 75 -10.618 -3.154 6.088 1.00 1.02 C ATOM 0 HA LEU A 75 -12.058 -1.584 4.624 1.00 0.69 H new ATOM 0 HB2 LEU A 75 -13.907 -3.535 5.139 1.00 0.82 H new ATOM 0 HB3 LEU A 75 -12.594 -4.534 4.549 1.00 0.82 H new ATOM 0 HG LEU A 75 -12.537 -2.567 6.873 1.00 0.88 H new ATOM 0 HD11 LEU A 75 -11.761 -4.579 8.105 1.00 0.87 H new ATOM 0 HD12 LEU A 75 -13.334 -4.874 7.326 1.00 0.87 H new ATOM 0 HD13 LEU A 75 -11.845 -5.530 6.603 1.00 0.87 H new ATOM 0 HD21 LEU A 75 -10.108 -3.043 7.045 1.00 1.02 H new ATOM 0 HD22 LEU A 75 -10.189 -3.995 5.543 1.00 1.02 H new ATOM 0 HD23 LEU A 75 -10.495 -2.242 5.504 1.00 1.02 H new ATOM 226 N ILE A 76 -11.535 -3.776 2.192 1.00 0.62 N ATOM 227 CA ILE A 76 -10.430 -4.287 1.335 1.00 0.57 C ATOM 228 C ILE A 76 -9.689 -3.118 0.678 1.00 0.45 C ATOM 229 O ILE A 76 -8.477 -3.040 0.727 1.00 0.38 O ATOM 230 CB ILE A 76 -11.014 -5.189 0.247 1.00 0.69 C ATOM 231 CG1 ILE A 76 -11.806 -6.325 0.899 1.00 0.91 C ATOM 232 CG2 ILE A 76 -9.878 -5.776 -0.593 1.00 0.76 C ATOM 233 CD1 ILE A 76 -12.700 -6.991 -0.149 1.00 1.10 C ATOM 0 H ILE A 76 -12.467 -4.123 1.964 1.00 0.62 H new ATOM 0 HA ILE A 76 -9.730 -4.851 1.952 1.00 0.57 H new ATOM 0 HB ILE A 76 -11.675 -4.605 -0.394 1.00 0.69 H new ATOM 0 HG12 ILE A 76 -11.124 -7.058 1.329 1.00 0.91 H new ATOM 0 HG13 ILE A 76 -12.413 -5.937 1.717 1.00 0.91 H new ATOM 0 HG21 ILE A 76 -10.294 -6.419 -1.369 1.00 0.76 H new ATOM 0 HG22 ILE A 76 -9.313 -4.967 -1.056 1.00 0.76 H new ATOM 0 HG23 ILE A 76 -9.217 -6.360 0.047 1.00 0.76 H new ATOM 0 HD11 ILE A 76 -13.264 -7.800 0.315 1.00 1.10 H new ATOM 0 HD12 ILE A 76 -13.392 -6.255 -0.558 1.00 1.10 H new ATOM 0 HD13 ILE A 76 -12.082 -7.394 -0.952 1.00 1.10 H new ATOM 245 N ILE A 77 -10.398 -2.188 0.090 1.00 0.44 N ATOM 246 CA ILE A 77 -9.701 -1.023 -0.526 1.00 0.36 C ATOM 247 C ILE A 77 -8.884 -0.321 0.555 1.00 0.28 C ATOM 248 O ILE A 77 -7.723 -0.005 0.378 1.00 0.25 O ATOM 249 CB ILE A 77 -10.723 -0.050 -1.115 1.00 0.39 C ATOM 250 CG1 ILE A 77 -10.007 1.213 -1.599 1.00 1.21 C ATOM 251 CG2 ILE A 77 -11.746 0.321 -0.047 1.00 1.18 C ATOM 252 CD1 ILE A 77 -9.993 1.240 -3.128 1.00 1.58 C ATOM 0 H ILE A 77 -11.415 -2.185 0.011 1.00 0.44 H new ATOM 0 HA ILE A 77 -9.047 -1.366 -1.328 1.00 0.36 H new ATOM 0 HB ILE A 77 -11.231 -0.522 -1.956 1.00 0.39 H new ATOM 0 HG12 ILE A 77 -10.511 2.099 -1.214 1.00 1.21 H new ATOM 0 HG13 ILE A 77 -8.987 1.235 -1.215 1.00 1.21 H new ATOM 0 HG21 ILE A 77 -12.475 1.015 -0.467 1.00 1.18 H new ATOM 0 HG22 ILE A 77 -12.257 -0.579 0.296 1.00 1.18 H new ATOM 0 HG23 ILE A 77 -11.239 0.793 0.794 1.00 1.18 H new ATOM 0 HD11 ILE A 77 -9.483 2.140 -3.471 1.00 1.58 H new ATOM 0 HD12 ILE A 77 -9.469 0.361 -3.503 1.00 1.58 H new ATOM 0 HD13 ILE A 77 -11.017 1.239 -3.501 1.00 1.58 H new ATOM 264 N PHE A 78 -9.499 -0.079 1.681 1.00 0.31 N ATOM 265 CA PHE A 78 -8.788 0.600 2.801 1.00 0.32 C ATOM 266 C PHE A 78 -7.539 -0.195 3.185 1.00 0.30 C ATOM 267 O PHE A 78 -6.471 0.356 3.353 1.00 0.30 O ATOM 268 CB PHE A 78 -9.717 0.709 4.015 1.00 0.41 C ATOM 269 CG PHE A 78 -10.572 1.952 3.893 1.00 0.80 C ATOM 270 CD1 PHE A 78 -10.786 2.542 2.640 1.00 1.66 C ATOM 271 CD2 PHE A 78 -11.155 2.513 5.036 1.00 1.52 C ATOM 272 CE1 PHE A 78 -11.579 3.689 2.531 1.00 2.09 C ATOM 273 CE2 PHE A 78 -11.948 3.663 4.927 1.00 1.97 C ATOM 274 CZ PHE A 78 -12.160 4.250 3.674 1.00 1.95 C ATOM 0 H PHE A 78 -10.470 -0.324 1.874 1.00 0.31 H new ATOM 0 HA PHE A 78 -8.493 1.599 2.479 1.00 0.32 H new ATOM 0 HB2 PHE A 78 -10.351 -0.175 4.080 1.00 0.41 H new ATOM 0 HB3 PHE A 78 -9.130 0.749 4.932 1.00 0.41 H new ATOM 0 HD1 PHE A 78 -10.338 2.110 1.757 1.00 1.66 H new ATOM 0 HD2 PHE A 78 -10.993 2.059 6.002 1.00 1.52 H new ATOM 0 HE1 PHE A 78 -11.743 4.142 1.564 1.00 2.09 H new ATOM 0 HE2 PHE A 78 -12.395 4.096 5.809 1.00 1.97 H new ATOM 0 HZ PHE A 78 -12.772 5.136 3.589 1.00 1.95 H new ATOM 284 N GLY A 79 -7.665 -1.486 3.338 1.00 0.31 N ATOM 285 CA GLY A 79 -6.477 -2.302 3.724 1.00 0.32 C ATOM 286 C GLY A 79 -5.360 -2.097 2.701 1.00 0.26 C ATOM 287 O GLY A 79 -4.224 -1.856 3.057 1.00 0.26 O ATOM 0 H GLY A 79 -8.532 -2.008 3.214 1.00 0.31 H new ATOM 0 HA2 GLY A 79 -6.132 -2.013 4.717 1.00 0.32 H new ATOM 0 HA3 GLY A 79 -6.748 -3.356 3.775 1.00 0.32 H new ATOM 291 N VAL A 80 -5.667 -2.175 1.434 1.00 0.23 N ATOM 292 CA VAL A 80 -4.604 -1.966 0.414 1.00 0.22 C ATOM 293 C VAL A 80 -3.980 -0.586 0.634 1.00 0.21 C ATOM 294 O VAL A 80 -2.773 -0.437 0.689 1.00 0.22 O ATOM 295 CB VAL A 80 -5.219 -2.050 -0.985 1.00 0.24 C ATOM 296 CG1 VAL A 80 -4.123 -1.869 -2.037 1.00 0.28 C ATOM 297 CG2 VAL A 80 -5.879 -3.421 -1.167 1.00 0.28 C ATOM 0 H VAL A 80 -6.598 -2.372 1.066 1.00 0.23 H new ATOM 0 HA VAL A 80 -3.835 -2.733 0.506 1.00 0.22 H new ATOM 0 HB VAL A 80 -5.967 -1.265 -1.102 1.00 0.24 H new ATOM 0 HG11 VAL A 80 -4.561 -1.929 -3.033 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -3.651 -0.895 -1.906 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -3.375 -2.654 -1.922 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -6.318 -3.484 -2.163 1.00 0.28 H new ATOM 0 HG22 VAL A 80 -5.130 -4.204 -1.051 1.00 0.28 H new ATOM 0 HG23 VAL A 80 -6.659 -3.552 -0.417 1.00 0.28 H new ATOM 307 N MET A 81 -4.798 0.421 0.792 1.00 0.22 N ATOM 308 CA MET A 81 -4.260 1.787 1.045 1.00 0.25 C ATOM 309 C MET A 81 -3.388 1.746 2.299 1.00 0.27 C ATOM 310 O MET A 81 -2.287 2.260 2.329 1.00 0.28 O ATOM 311 CB MET A 81 -5.417 2.766 1.257 1.00 0.29 C ATOM 312 CG MET A 81 -6.064 3.094 -0.090 1.00 0.36 C ATOM 313 SD MET A 81 -4.873 3.970 -1.135 1.00 1.07 S ATOM 314 CE MET A 81 -5.267 3.123 -2.684 1.00 1.70 C ATOM 0 H MET A 81 -5.815 0.355 0.757 1.00 0.22 H new ATOM 0 HA MET A 81 -3.669 2.116 0.191 1.00 0.25 H new ATOM 0 HB2 MET A 81 -6.156 2.332 1.931 1.00 0.29 H new ATOM 0 HB3 MET A 81 -5.053 3.679 1.729 1.00 0.29 H new ATOM 0 HG2 MET A 81 -6.390 2.177 -0.582 1.00 0.36 H new ATOM 0 HG3 MET A 81 -6.952 3.708 0.061 1.00 0.36 H new ATOM 0 HE1 MET A 81 -4.637 3.514 -3.483 1.00 1.70 H new ATOM 0 HE2 MET A 81 -5.087 2.054 -2.570 1.00 1.70 H new ATOM 0 HE3 MET A 81 -6.315 3.290 -2.934 1.00 1.70 H new ATOM 324 N ALA A 82 -3.887 1.133 3.340 1.00 0.28 N ATOM 325 CA ALA A 82 -3.117 1.041 4.609 1.00 0.32 C ATOM 326 C ALA A 82 -1.764 0.369 4.349 1.00 0.30 C ATOM 327 O ALA A 82 -0.742 0.838 4.808 1.00 0.30 O ATOM 328 CB ALA A 82 -3.917 0.252 5.656 1.00 0.37 C ATOM 0 H ALA A 82 -4.805 0.689 3.362 1.00 0.28 H new ATOM 0 HA ALA A 82 -2.941 2.045 4.994 1.00 0.32 H new ATOM 0 HB1 ALA A 82 -3.344 0.191 6.581 1.00 0.37 H new ATOM 0 HB2 ALA A 82 -4.863 0.758 5.848 1.00 0.37 H new ATOM 0 HB3 ALA A 82 -4.112 -0.753 5.283 1.00 0.37 H new ATOM 334 N GLY A 83 -1.733 -0.723 3.626 1.00 0.28 N ATOM 335 CA GLY A 83 -0.425 -1.385 3.373 1.00 0.27 C ATOM 336 C GLY A 83 0.517 -0.380 2.715 1.00 0.23 C ATOM 337 O GLY A 83 1.650 -0.218 3.126 1.00 0.23 O ATOM 0 H GLY A 83 -2.545 -1.176 3.207 1.00 0.28 H new ATOM 0 HA2 GLY A 83 0.002 -1.746 4.309 1.00 0.27 H new ATOM 0 HA3 GLY A 83 -0.560 -2.253 2.728 1.00 0.27 H new ATOM 341 N VAL A 84 0.059 0.316 1.710 1.00 0.21 N ATOM 342 CA VAL A 84 0.943 1.324 1.060 1.00 0.19 C ATOM 343 C VAL A 84 1.408 2.332 2.117 1.00 0.20 C ATOM 344 O VAL A 84 2.578 2.646 2.221 1.00 0.19 O ATOM 345 CB VAL A 84 0.167 2.054 -0.038 1.00 0.22 C ATOM 346 CG1 VAL A 84 1.088 3.061 -0.729 1.00 0.28 C ATOM 347 CG2 VAL A 84 -0.338 1.041 -1.067 1.00 0.27 C ATOM 0 H VAL A 84 -0.878 0.232 1.315 1.00 0.21 H new ATOM 0 HA VAL A 84 1.807 0.827 0.618 1.00 0.19 H new ATOM 0 HB VAL A 84 -0.681 2.577 0.404 1.00 0.22 H new ATOM 0 HG11 VAL A 84 0.536 3.582 -1.512 1.00 0.28 H new ATOM 0 HG12 VAL A 84 1.450 3.784 0.002 1.00 0.28 H new ATOM 0 HG13 VAL A 84 1.935 2.536 -1.171 1.00 0.28 H new ATOM 0 HG21 VAL A 84 -0.891 1.562 -1.849 1.00 0.27 H new ATOM 0 HG22 VAL A 84 0.510 0.518 -1.509 1.00 0.27 H new ATOM 0 HG23 VAL A 84 -0.994 0.321 -0.577 1.00 0.27 H new ATOM 357 N ILE A 85 0.495 2.831 2.910 1.00 0.23 N ATOM 358 CA ILE A 85 0.867 3.808 3.973 1.00 0.27 C ATOM 359 C ILE A 85 1.919 3.192 4.898 1.00 0.27 C ATOM 360 O ILE A 85 2.912 3.812 5.224 1.00 0.28 O ATOM 361 CB ILE A 85 -0.375 4.172 4.787 1.00 0.33 C ATOM 362 CG1 ILE A 85 -1.301 5.048 3.941 1.00 0.67 C ATOM 363 CG2 ILE A 85 0.043 4.940 6.043 1.00 0.75 C ATOM 364 CD1 ILE A 85 -2.750 4.837 4.384 1.00 1.20 C ATOM 0 H ILE A 85 -0.498 2.601 2.865 1.00 0.23 H new ATOM 0 HA ILE A 85 1.277 4.705 3.509 1.00 0.27 H new ATOM 0 HB ILE A 85 -0.898 3.260 5.075 1.00 0.33 H new ATOM 0 HG12 ILE A 85 -1.026 6.097 4.049 1.00 0.67 H new ATOM 0 HG13 ILE A 85 -1.192 4.797 2.886 1.00 0.67 H new ATOM 0 HG21 ILE A 85 -0.843 5.199 6.623 1.00 0.75 H new ATOM 0 HG22 ILE A 85 0.703 4.318 6.647 1.00 0.75 H new ATOM 0 HG23 ILE A 85 0.567 5.851 5.755 1.00 0.75 H new ATOM 0 HD11 ILE A 85 -3.409 5.461 3.781 1.00 1.20 H new ATOM 0 HD12 ILE A 85 -3.022 3.790 4.253 1.00 1.20 H new ATOM 0 HD13 ILE A 85 -2.853 5.110 5.434 1.00 1.20 H new ATOM 376 N GLY A 86 1.706 1.978 5.335 1.00 0.29 N ATOM 377 CA GLY A 86 2.690 1.330 6.246 1.00 0.33 C ATOM 378 C GLY A 86 4.065 1.312 5.583 1.00 0.30 C ATOM 379 O GLY A 86 5.059 1.660 6.189 1.00 0.33 O ATOM 0 H GLY A 86 0.893 1.409 5.099 1.00 0.29 H new ATOM 0 HA2 GLY A 86 2.738 1.871 7.191 1.00 0.33 H new ATOM 0 HA3 GLY A 86 2.373 0.313 6.477 1.00 0.33 H new ATOM 383 N THR A 87 4.137 0.916 4.342 1.00 0.25 N ATOM 384 CA THR A 87 5.457 0.890 3.657 1.00 0.25 C ATOM 385 C THR A 87 6.069 2.289 3.712 1.00 0.26 C ATOM 386 O THR A 87 7.222 2.460 4.054 1.00 0.32 O ATOM 387 CB THR A 87 5.268 0.470 2.198 1.00 0.24 C ATOM 388 OG1 THR A 87 4.846 -0.886 2.147 1.00 0.34 O ATOM 389 CG2 THR A 87 6.590 0.626 1.445 1.00 0.31 C ATOM 0 H THR A 87 3.344 0.612 3.777 1.00 0.25 H new ATOM 0 HA THR A 87 6.117 0.178 4.151 1.00 0.25 H new ATOM 0 HB THR A 87 4.512 1.102 1.733 1.00 0.24 H new ATOM 0 HG1 THR A 87 3.876 -0.922 2.012 1.00 0.34 H new ATOM 0 HG21 THR A 87 6.454 0.327 0.406 1.00 0.31 H new ATOM 0 HG22 THR A 87 6.910 1.667 1.484 1.00 0.31 H new ATOM 0 HG23 THR A 87 7.349 -0.004 1.908 1.00 0.31 H new ATOM 397 N ILE A 88 5.301 3.293 3.389 1.00 0.24 N ATOM 398 CA ILE A 88 5.834 4.682 3.438 1.00 0.33 C ATOM 399 C ILE A 88 6.347 4.974 4.849 1.00 0.39 C ATOM 400 O ILE A 88 7.434 5.485 5.034 1.00 0.47 O ATOM 401 CB ILE A 88 4.722 5.671 3.083 1.00 0.37 C ATOM 402 CG1 ILE A 88 4.310 5.474 1.622 1.00 0.39 C ATOM 403 CG2 ILE A 88 5.229 7.101 3.282 1.00 0.47 C ATOM 404 CD1 ILE A 88 3.343 6.586 1.211 1.00 0.49 C ATOM 0 H ILE A 88 4.328 3.211 3.094 1.00 0.24 H new ATOM 0 HA ILE A 88 6.650 4.786 2.722 1.00 0.33 H new ATOM 0 HB ILE A 88 3.861 5.497 3.729 1.00 0.37 H new ATOM 0 HG12 ILE A 88 5.191 5.487 0.980 1.00 0.39 H new ATOM 0 HG13 ILE A 88 3.837 4.500 1.494 1.00 0.39 H new ATOM 0 HG21 ILE A 88 4.437 7.806 3.029 1.00 0.47 H new ATOM 0 HG22 ILE A 88 5.522 7.242 4.322 1.00 0.47 H new ATOM 0 HG23 ILE A 88 6.090 7.275 2.636 1.00 0.47 H new ATOM 0 HD11 ILE A 88 3.049 6.446 0.171 1.00 0.49 H new ATOM 0 HD12 ILE A 88 2.458 6.551 1.846 1.00 0.49 H new ATOM 0 HD13 ILE A 88 3.832 7.554 1.323 1.00 0.49 H new ATOM 416 N LEU A 89 5.569 4.648 5.847 1.00 0.39 N ATOM 417 CA LEU A 89 6.003 4.900 7.249 1.00 0.49 C ATOM 418 C LEU A 89 7.339 4.183 7.496 1.00 0.53 C ATOM 419 O LEU A 89 8.268 4.751 8.033 1.00 0.62 O ATOM 420 CB LEU A 89 4.899 4.400 8.209 1.00 0.53 C ATOM 421 CG LEU A 89 5.460 3.427 9.254 1.00 0.59 C ATOM 422 CD1 LEU A 89 6.445 4.164 10.164 1.00 0.68 C ATOM 423 CD2 LEU A 89 4.311 2.867 10.097 1.00 0.65 C ATOM 0 H LEU A 89 4.650 4.217 5.750 1.00 0.39 H new ATOM 0 HA LEU A 89 6.154 5.965 7.426 1.00 0.49 H new ATOM 0 HB2 LEU A 89 4.440 5.251 8.712 1.00 0.53 H new ATOM 0 HB3 LEU A 89 4.113 3.907 7.636 1.00 0.53 H new ATOM 0 HG LEU A 89 5.975 2.610 8.748 1.00 0.59 H new ATOM 0 HD11 LEU A 89 6.843 3.472 10.906 1.00 0.68 H new ATOM 0 HD12 LEU A 89 7.263 4.564 9.566 1.00 0.68 H new ATOM 0 HD13 LEU A 89 5.931 4.982 10.670 1.00 0.68 H new ATOM 0 HD21 LEU A 89 4.708 2.175 10.840 1.00 0.65 H new ATOM 0 HD22 LEU A 89 3.797 3.685 10.601 1.00 0.65 H new ATOM 0 HD23 LEU A 89 3.608 2.341 9.451 1.00 0.65 H new ATOM 435 N LEU A 90 7.439 2.942 7.103 1.00 0.49 N ATOM 436 CA LEU A 90 8.714 2.196 7.311 1.00 0.57 C ATOM 437 C LEU A 90 9.854 2.958 6.637 1.00 0.60 C ATOM 438 O LEU A 90 10.903 3.167 7.214 1.00 0.71 O ATOM 439 CB LEU A 90 8.600 0.798 6.696 1.00 0.56 C ATOM 440 CG LEU A 90 7.780 -0.101 7.622 1.00 1.24 C ATOM 441 CD1 LEU A 90 7.187 -1.261 6.818 1.00 1.76 C ATOM 442 CD2 LEU A 90 8.685 -0.659 8.724 1.00 1.92 C ATOM 0 H LEU A 90 6.695 2.413 6.648 1.00 0.49 H new ATOM 0 HA LEU A 90 8.913 2.103 8.379 1.00 0.57 H new ATOM 0 HB2 LEU A 90 8.126 0.858 5.716 1.00 0.56 H new ATOM 0 HB3 LEU A 90 9.593 0.374 6.545 1.00 0.56 H new ATOM 0 HG LEU A 90 6.974 0.481 8.070 1.00 1.24 H new ATOM 0 HD11 LEU A 90 6.603 -1.901 7.479 1.00 1.76 H new ATOM 0 HD12 LEU A 90 6.543 -0.867 6.032 1.00 1.76 H new ATOM 0 HD13 LEU A 90 7.993 -1.842 6.369 1.00 1.76 H new ATOM 0 HD21 LEU A 90 8.101 -1.300 9.385 1.00 1.92 H new ATOM 0 HD22 LEU A 90 9.491 -1.239 8.274 1.00 1.92 H new ATOM 0 HD23 LEU A 90 9.108 0.165 9.299 1.00 1.92 H new ATOM 454 N ILE A 91 9.655 3.382 5.420 1.00 0.55 N ATOM 455 CA ILE A 91 10.723 4.138 4.710 1.00 0.65 C ATOM 456 C ILE A 91 11.103 5.362 5.537 1.00 0.75 C ATOM 457 O ILE A 91 12.265 5.640 5.747 1.00 0.87 O ATOM 458 CB ILE A 91 10.215 4.580 3.338 1.00 0.63 C ATOM 459 CG1 ILE A 91 9.918 3.346 2.484 1.00 0.58 C ATOM 460 CG2 ILE A 91 11.282 5.430 2.649 1.00 0.75 C ATOM 461 CD1 ILE A 91 9.549 3.783 1.065 1.00 0.66 C ATOM 0 H ILE A 91 8.798 3.237 4.886 1.00 0.55 H new ATOM 0 HA ILE A 91 11.597 3.501 4.577 1.00 0.65 H new ATOM 0 HB ILE A 91 9.305 5.167 3.459 1.00 0.63 H new ATOM 0 HG12 ILE A 91 10.788 2.690 2.459 1.00 0.58 H new ATOM 0 HG13 ILE A 91 9.101 2.775 2.924 1.00 0.58 H new ATOM 0 HG21 ILE A 91 10.920 5.745 1.670 1.00 0.75 H new ATOM 0 HG22 ILE A 91 11.496 6.309 3.257 1.00 0.75 H new ATOM 0 HG23 ILE A 91 12.192 4.843 2.527 1.00 0.75 H new ATOM 0 HD11 ILE A 91 9.337 2.903 0.457 1.00 0.66 H new ATOM 0 HD12 ILE A 91 8.666 4.422 1.099 1.00 0.66 H new ATOM 0 HD13 ILE A 91 10.380 4.336 0.627 1.00 0.66 H new ATOM 473 N SER A 92 10.137 6.098 6.015 1.00 0.73 N ATOM 474 CA SER A 92 10.473 7.296 6.829 1.00 0.87 C ATOM 475 C SER A 92 11.336 6.854 8.011 1.00 0.94 C ATOM 476 O SER A 92 12.365 7.437 8.291 1.00 1.07 O ATOM 477 CB SER A 92 9.187 7.941 7.344 1.00 0.86 C ATOM 478 OG SER A 92 8.086 7.470 6.579 1.00 1.29 O ATOM 0 H SER A 92 9.141 5.923 5.878 1.00 0.73 H new ATOM 0 HA SER A 92 11.015 8.021 6.222 1.00 0.87 H new ATOM 0 HB2 SER A 92 9.042 7.700 8.397 1.00 0.86 H new ATOM 0 HB3 SER A 92 9.257 9.026 7.272 1.00 0.86 H new ATOM 0 HG SER A 92 7.259 7.881 6.908 1.00 1.29 H new ATOM 484 N TYR A 93 10.939 5.816 8.696 1.00 0.89 N ATOM 485 CA TYR A 93 11.759 5.335 9.843 1.00 1.00 C ATOM 486 C TYR A 93 13.170 5.012 9.343 1.00 1.05 C ATOM 487 O TYR A 93 14.156 5.423 9.923 1.00 1.18 O ATOM 488 CB TYR A 93 11.126 4.070 10.427 1.00 0.96 C ATOM 489 CG TYR A 93 10.759 4.307 11.873 1.00 1.27 C ATOM 490 CD1 TYR A 93 11.714 4.813 12.763 1.00 1.62 C ATOM 491 CD2 TYR A 93 9.465 4.020 12.324 1.00 2.13 C ATOM 492 CE1 TYR A 93 11.375 5.032 14.103 1.00 1.95 C ATOM 493 CE2 TYR A 93 9.126 4.238 13.664 1.00 2.53 C ATOM 494 CZ TYR A 93 10.080 4.744 14.554 1.00 2.15 C ATOM 495 OH TYR A 93 9.746 4.961 15.875 1.00 2.64 O ATOM 0 H TYR A 93 10.088 5.284 8.512 1.00 0.89 H new ATOM 0 HA TYR A 93 11.805 6.105 10.613 1.00 1.00 H new ATOM 0 HB2 TYR A 93 10.238 3.799 9.856 1.00 0.96 H new ATOM 0 HB3 TYR A 93 11.822 3.235 10.350 1.00 0.96 H new ATOM 0 HD1 TYR A 93 12.712 5.034 12.415 1.00 1.62 H new ATOM 0 HD2 TYR A 93 8.728 3.630 11.637 1.00 2.13 H new ATOM 0 HE1 TYR A 93 12.111 5.423 14.789 1.00 1.95 H new ATOM 0 HE2 TYR A 93 8.128 4.016 14.011 1.00 2.53 H new ATOM 0 HH TYR A 93 8.810 4.711 16.021 1.00 2.64 H new ATOM 505 N GLY A 94 13.273 4.290 8.255 1.00 0.97 N ATOM 506 CA GLY A 94 14.615 3.956 7.704 1.00 1.05 C ATOM 507 C GLY A 94 15.377 5.249 7.421 1.00 1.16 C ATOM 508 O GLY A 94 16.528 5.398 7.778 1.00 1.29 O ATOM 0 H GLY A 94 12.483 3.919 7.727 1.00 0.97 H new ATOM 0 HA2 GLY A 94 15.169 3.341 8.412 1.00 1.05 H new ATOM 0 HA3 GLY A 94 14.511 3.373 6.789 1.00 1.05 H new ATOM 512 N ILE A 95 14.735 6.188 6.780 1.00 1.14 N ATOM 513 CA ILE A 95 15.417 7.479 6.472 1.00 1.29 C ATOM 514 C ILE A 95 15.914 8.109 7.778 1.00 1.41 C ATOM 515 O ILE A 95 17.044 8.543 7.872 1.00 1.55 O ATOM 516 CB ILE A 95 14.438 8.429 5.759 1.00 1.28 C ATOM 517 CG1 ILE A 95 14.411 8.099 4.264 1.00 1.74 C ATOM 518 CG2 ILE A 95 14.887 9.884 5.939 1.00 1.77 C ATOM 519 CD1 ILE A 95 12.966 7.888 3.809 1.00 2.19 C ATOM 0 H ILE A 95 13.770 6.118 6.457 1.00 1.14 H new ATOM 0 HA ILE A 95 16.267 7.299 5.814 1.00 1.29 H new ATOM 0 HB ILE A 95 13.445 8.302 6.190 1.00 1.28 H new ATOM 0 HG12 ILE A 95 14.867 8.909 3.695 1.00 1.74 H new ATOM 0 HG13 ILE A 95 14.999 7.202 4.069 1.00 1.74 H new ATOM 0 HG21 ILE A 95 14.187 10.546 5.430 1.00 1.77 H new ATOM 0 HG22 ILE A 95 14.912 10.128 7.001 1.00 1.77 H new ATOM 0 HG23 ILE A 95 15.882 10.013 5.514 1.00 1.77 H new ATOM 0 HD11 ILE A 95 12.950 7.653 2.745 1.00 2.19 H new ATOM 0 HD12 ILE A 95 12.525 7.063 4.369 1.00 2.19 H new ATOM 0 HD13 ILE A 95 12.392 8.797 3.989 1.00 2.19 H new ATOM 531 N ARG A 96 15.084 8.157 8.787 1.00 1.37 N ATOM 532 CA ARG A 96 15.519 8.759 10.080 1.00 1.51 C ATOM 533 C ARG A 96 16.768 8.032 10.574 1.00 1.58 C ATOM 534 O ARG A 96 17.738 8.641 10.975 1.00 1.73 O ATOM 535 CB ARG A 96 14.399 8.620 11.115 1.00 1.46 C ATOM 536 CG ARG A 96 14.902 9.079 12.486 1.00 1.73 C ATOM 537 CD ARG A 96 14.416 8.098 13.553 1.00 2.03 C ATOM 538 NE ARG A 96 12.950 7.880 13.391 1.00 2.00 N ATOM 539 CZ ARG A 96 12.168 8.877 13.075 1.00 2.45 C ATOM 540 NH1 ARG A 96 11.928 9.821 13.944 1.00 2.76 N ATOM 541 NH2 ARG A 96 11.626 8.930 11.888 1.00 3.14 N ATOM 0 H ARG A 96 14.126 7.806 8.771 1.00 1.37 H new ATOM 0 HA ARG A 96 15.743 9.816 9.936 1.00 1.51 H new ATOM 0 HB2 ARG A 96 13.538 9.217 10.815 1.00 1.46 H new ATOM 0 HB3 ARG A 96 14.066 7.583 11.168 1.00 1.46 H new ATOM 0 HG2 ARG A 96 15.991 9.129 12.489 1.00 1.73 H new ATOM 0 HG3 ARG A 96 14.536 10.083 12.704 1.00 1.73 H new ATOM 0 HD2 ARG A 96 14.948 7.151 13.462 1.00 2.03 H new ATOM 0 HD3 ARG A 96 14.629 8.490 14.548 1.00 2.03 H new ATOM 0 HE ARG A 96 12.556 6.949 13.527 1.00 2.00 H new ATOM 0 HH11 ARG A 96 12.351 9.780 14.871 1.00 2.76 H new ATOM 0 HH12 ARG A 96 11.317 10.599 13.696 1.00 2.76 H new ATOM 0 HH21 ARG A 96 11.814 8.193 11.208 1.00 3.14 H new ATOM 0 HH22 ARG A 96 11.015 9.708 11.641 1.00 3.14 H new ATOM 555 N ARG A 97 16.759 6.733 10.547 1.00 1.50 N ATOM 556 CA ARG A 97 17.956 5.986 11.011 1.00 1.59 C ATOM 557 C ARG A 97 19.174 6.434 10.201 1.00 1.69 C ATOM 558 O ARG A 97 20.226 6.704 10.743 1.00 1.84 O ATOM 559 CB ARG A 97 17.732 4.484 10.827 1.00 1.50 C ATOM 560 CG ARG A 97 19.018 3.731 11.173 1.00 1.77 C ATOM 561 CD ARG A 97 19.752 3.353 9.885 1.00 2.23 C ATOM 562 NE ARG A 97 21.212 3.238 10.160 1.00 2.70 N ATOM 563 CZ ARG A 97 21.993 2.642 9.299 1.00 3.07 C ATOM 564 NH1 ARG A 97 22.093 3.101 8.082 1.00 3.56 N ATOM 565 NH2 ARG A 97 22.671 1.586 9.656 1.00 3.58 N ATOM 0 H ARG A 97 15.980 6.158 10.226 1.00 1.50 H new ATOM 0 HA ARG A 97 18.128 6.190 12.068 1.00 1.59 H new ATOM 0 HB2 ARG A 97 16.917 4.146 11.467 1.00 1.50 H new ATOM 0 HB3 ARG A 97 17.439 4.272 9.799 1.00 1.50 H new ATOM 0 HG2 ARG A 97 19.658 4.352 11.800 1.00 1.77 H new ATOM 0 HG3 ARG A 97 18.784 2.834 11.747 1.00 1.77 H new ATOM 0 HD2 ARG A 97 19.368 2.409 9.499 1.00 2.23 H new ATOM 0 HD3 ARG A 97 19.574 4.107 9.118 1.00 2.23 H new ATOM 0 HE ARG A 97 21.601 3.624 11.020 1.00 2.70 H new ATOM 0 HH11 ARG A 97 21.561 3.925 7.803 1.00 3.56 H new ATOM 0 HH12 ARG A 97 22.703 2.636 7.410 1.00 3.56 H new ATOM 0 HH21 ARG A 97 22.591 1.226 10.607 1.00 3.58 H new ATOM 0 HH22 ARG A 97 23.281 1.120 8.984 1.00 3.58 H new ATOM 946 N GLY B 79 -5.656 -7.642 -0.213 1.00 0.30 N ATOM 947 CA GLY B 79 -5.543 -6.247 -0.729 1.00 0.28 C ATOM 948 C GLY B 79 -4.419 -5.515 0.002 1.00 0.22 C ATOM 949 O GLY B 79 -3.585 -4.876 -0.610 1.00 0.23 O ATOM 0 HA2 GLY B 79 -5.344 -6.261 -1.801 1.00 0.28 H new ATOM 0 HA3 GLY B 79 -6.486 -5.719 -0.587 1.00 0.28 H new ATOM 953 N VAL B 80 -4.378 -5.601 1.304 1.00 0.22 N ATOM 954 CA VAL B 80 -3.293 -4.905 2.050 1.00 0.23 C ATOM 955 C VAL B 80 -1.938 -5.401 1.540 1.00 0.22 C ATOM 956 O VAL B 80 -1.052 -4.623 1.236 1.00 0.23 O ATOM 957 CB VAL B 80 -3.431 -5.202 3.543 1.00 0.27 C ATOM 958 CG1 VAL B 80 -2.313 -4.494 4.312 1.00 0.33 C ATOM 959 CG2 VAL B 80 -4.789 -4.693 4.034 1.00 0.30 C ATOM 0 H VAL B 80 -5.043 -6.119 1.879 1.00 0.22 H new ATOM 0 HA VAL B 80 -3.366 -3.829 1.894 1.00 0.23 H new ATOM 0 HB VAL B 80 -3.359 -6.277 3.710 1.00 0.27 H new ATOM 0 HG11 VAL B 80 -2.412 -4.707 5.376 1.00 0.33 H new ATOM 0 HG12 VAL B 80 -1.346 -4.852 3.959 1.00 0.33 H new ATOM 0 HG13 VAL B 80 -2.384 -3.419 4.149 1.00 0.33 H new ATOM 0 HG21 VAL B 80 -4.893 -4.902 5.099 1.00 0.30 H new ATOM 0 HG22 VAL B 80 -4.857 -3.618 3.867 1.00 0.30 H new ATOM 0 HG23 VAL B 80 -5.586 -5.196 3.486 1.00 0.30 H new ATOM 969 N MET B 81 -1.777 -6.692 1.424 1.00 0.22 N ATOM 970 CA MET B 81 -0.489 -7.235 0.913 1.00 0.23 C ATOM 971 C MET B 81 -0.217 -6.647 -0.472 1.00 0.24 C ATOM 972 O MET B 81 0.868 -6.185 -0.764 1.00 0.25 O ATOM 973 CB MET B 81 -0.580 -8.760 0.810 1.00 0.26 C ATOM 974 CG MET B 81 -0.965 -9.343 2.170 1.00 0.32 C ATOM 975 SD MET B 81 0.000 -10.844 2.474 1.00 1.15 S ATOM 976 CE MET B 81 -0.428 -11.701 0.939 1.00 1.83 C ATOM 0 H MET B 81 -2.481 -7.391 1.661 1.00 0.22 H new ATOM 0 HA MET B 81 0.319 -6.968 1.594 1.00 0.23 H new ATOM 0 HB2 MET B 81 -1.320 -9.041 0.060 1.00 0.26 H new ATOM 0 HB3 MET B 81 0.376 -9.170 0.484 1.00 0.26 H new ATOM 0 HG2 MET B 81 -0.780 -8.612 2.957 1.00 0.32 H new ATOM 0 HG3 MET B 81 -2.031 -9.572 2.192 1.00 0.32 H new ATOM 0 HE1 MET B 81 -0.398 -12.778 1.103 1.00 1.83 H new ATOM 0 HE2 MET B 81 -1.431 -11.409 0.627 1.00 1.83 H new ATOM 0 HE3 MET B 81 0.287 -11.432 0.161 1.00 1.83 H new ATOM 986 N ALA B 82 -1.204 -6.663 -1.325 1.00 0.25 N ATOM 987 CA ALA B 82 -1.024 -6.111 -2.694 1.00 0.27 C ATOM 988 C ALA B 82 -0.576 -4.647 -2.612 1.00 0.26 C ATOM 989 O ALA B 82 0.339 -4.238 -3.299 1.00 0.27 O ATOM 990 CB ALA B 82 -2.334 -6.228 -3.487 1.00 0.31 C ATOM 0 H ALA B 82 -2.132 -7.037 -1.130 1.00 0.25 H new ATOM 0 HA ALA B 82 -0.254 -6.684 -3.211 1.00 0.27 H new ATOM 0 HB1 ALA B 82 -2.191 -5.821 -4.488 1.00 0.31 H new ATOM 0 HB2 ALA B 82 -2.623 -7.276 -3.560 1.00 0.31 H new ATOM 0 HB3 ALA B 82 -3.119 -5.670 -2.977 1.00 0.31 H new ATOM 996 N GLY B 83 -1.209 -3.843 -1.791 1.00 0.25 N ATOM 997 CA GLY B 83 -0.797 -2.415 -1.706 1.00 0.26 C ATOM 998 C GLY B 83 0.685 -2.333 -1.339 1.00 0.24 C ATOM 999 O GLY B 83 1.445 -1.616 -1.960 1.00 0.24 O ATOM 0 H GLY B 83 -1.983 -4.114 -1.185 1.00 0.25 H new ATOM 0 HA2 GLY B 83 -0.975 -1.917 -2.659 1.00 0.26 H new ATOM 0 HA3 GLY B 83 -1.397 -1.896 -0.958 1.00 0.26 H new ATOM 1003 N VAL B 84 1.113 -3.067 -0.347 1.00 0.22 N ATOM 1004 CA VAL B 84 2.557 -3.019 0.024 1.00 0.21 C ATOM 1005 C VAL B 84 3.399 -3.400 -1.198 1.00 0.21 C ATOM 1006 O VAL B 84 4.355 -2.732 -1.543 1.00 0.21 O ATOM 1007 CB VAL B 84 2.830 -4.004 1.160 1.00 0.23 C ATOM 1008 CG1 VAL B 84 4.336 -4.079 1.419 1.00 0.28 C ATOM 1009 CG2 VAL B 84 2.119 -3.527 2.429 1.00 0.31 C ATOM 0 H VAL B 84 0.534 -3.690 0.216 1.00 0.22 H new ATOM 0 HA VAL B 84 2.818 -2.013 0.353 1.00 0.21 H new ATOM 0 HB VAL B 84 2.459 -4.991 0.883 1.00 0.23 H new ATOM 0 HG11 VAL B 84 4.531 -4.781 2.229 1.00 0.28 H new ATOM 0 HG12 VAL B 84 4.844 -4.417 0.516 1.00 0.28 H new ATOM 0 HG13 VAL B 84 4.707 -3.092 1.697 1.00 0.28 H new ATOM 0 HG21 VAL B 84 2.313 -4.229 3.240 1.00 0.31 H new ATOM 0 HG22 VAL B 84 2.491 -2.541 2.706 1.00 0.31 H new ATOM 0 HG23 VAL B 84 1.046 -3.472 2.246 1.00 0.31 H new ATOM 1019 N ILE B 85 3.040 -4.468 -1.863 1.00 0.23 N ATOM 1020 CA ILE B 85 3.801 -4.896 -3.069 1.00 0.25 C ATOM 1021 C ILE B 85 3.822 -3.761 -4.098 1.00 0.26 C ATOM 1022 O ILE B 85 4.851 -3.439 -4.659 1.00 0.26 O ATOM 1023 CB ILE B 85 3.131 -6.128 -3.681 1.00 0.30 C ATOM 1024 CG1 ILE B 85 3.028 -7.229 -2.622 1.00 0.32 C ATOM 1025 CG2 ILE B 85 3.968 -6.633 -4.858 1.00 0.40 C ATOM 1026 CD1 ILE B 85 2.090 -8.331 -3.117 1.00 1.06 C ATOM 0 H ILE B 85 2.248 -5.063 -1.619 1.00 0.23 H new ATOM 0 HA ILE B 85 4.824 -5.140 -2.783 1.00 0.25 H new ATOM 0 HB ILE B 85 2.134 -5.863 -4.031 1.00 0.30 H new ATOM 0 HG12 ILE B 85 4.015 -7.643 -2.416 1.00 0.32 H new ATOM 0 HG13 ILE B 85 2.655 -6.813 -1.686 1.00 0.32 H new ATOM 0 HG21 ILE B 85 3.491 -7.511 -5.294 1.00 0.40 H new ATOM 0 HG22 ILE B 85 4.045 -5.850 -5.612 1.00 0.40 H new ATOM 0 HG23 ILE B 85 4.965 -6.899 -4.508 1.00 0.40 H new ATOM 0 HD11 ILE B 85 2.018 -9.114 -2.362 1.00 1.06 H new ATOM 0 HD12 ILE B 85 1.101 -7.912 -3.300 1.00 1.06 H new ATOM 0 HD13 ILE B 85 2.482 -8.754 -4.042 1.00 1.06 H new ATOM 1038 N GLY B 86 2.691 -3.159 -4.356 1.00 0.27 N ATOM 1039 CA GLY B 86 2.645 -2.056 -5.355 1.00 0.30 C ATOM 1040 C GLY B 86 3.625 -0.954 -4.956 1.00 0.27 C ATOM 1041 O GLY B 86 4.389 -0.470 -5.768 1.00 0.29 O ATOM 0 H GLY B 86 1.798 -3.385 -3.917 1.00 0.27 H new ATOM 0 HA2 GLY B 86 2.897 -2.438 -6.344 1.00 0.30 H new ATOM 0 HA3 GLY B 86 1.635 -1.652 -5.417 1.00 0.30 H new ATOM 1045 N THR B 87 3.618 -0.548 -3.714 1.00 0.24 N ATOM 1046 CA THR B 87 4.561 0.523 -3.291 1.00 0.24 C ATOM 1047 C THR B 87 5.990 0.077 -3.603 1.00 0.24 C ATOM 1048 O THR B 87 6.767 0.811 -4.183 1.00 0.28 O ATOM 1049 CB THR B 87 4.416 0.770 -1.787 1.00 0.25 C ATOM 1050 OG1 THR B 87 3.055 1.044 -1.483 1.00 0.32 O ATOM 1051 CG2 THR B 87 5.283 1.962 -1.379 1.00 0.28 C ATOM 0 H THR B 87 3.006 -0.909 -2.982 1.00 0.24 H new ATOM 0 HA THR B 87 4.337 1.445 -3.827 1.00 0.24 H new ATOM 0 HB THR B 87 4.739 -0.115 -1.239 1.00 0.25 H new ATOM 0 HG1 THR B 87 2.567 1.234 -2.311 1.00 0.32 H new ATOM 0 HG21 THR B 87 5.180 2.138 -0.308 1.00 0.28 H new ATOM 0 HG22 THR B 87 6.326 1.750 -1.613 1.00 0.28 H new ATOM 0 HG23 THR B 87 4.962 2.849 -1.925 1.00 0.28 H new ATOM 1059 N ILE B 88 6.337 -1.129 -3.243 1.00 0.23 N ATOM 1060 CA ILE B 88 7.709 -1.627 -3.543 1.00 0.29 C ATOM 1061 C ILE B 88 7.945 -1.543 -5.052 1.00 0.33 C ATOM 1062 O ILE B 88 8.965 -1.067 -5.511 1.00 0.40 O ATOM 1063 CB ILE B 88 7.843 -3.078 -3.080 1.00 0.33 C ATOM 1064 CG1 ILE B 88 7.640 -3.145 -1.563 1.00 0.34 C ATOM 1065 CG2 ILE B 88 9.236 -3.600 -3.430 1.00 0.40 C ATOM 1066 CD1 ILE B 88 7.911 -4.567 -1.070 1.00 0.41 C ATOM 0 H ILE B 88 5.731 -1.789 -2.755 1.00 0.23 H new ATOM 0 HA ILE B 88 8.446 -1.019 -3.019 1.00 0.29 H new ATOM 0 HB ILE B 88 7.092 -3.691 -3.578 1.00 0.33 H new ATOM 0 HG12 ILE B 88 8.309 -2.443 -1.065 1.00 0.34 H new ATOM 0 HG13 ILE B 88 6.622 -2.849 -1.309 1.00 0.34 H new ATOM 0 HG21 ILE B 88 9.331 -4.634 -3.100 1.00 0.40 H new ATOM 0 HG22 ILE B 88 9.383 -3.549 -4.509 1.00 0.40 H new ATOM 0 HG23 ILE B 88 9.989 -2.990 -2.932 1.00 0.40 H new ATOM 0 HD11 ILE B 88 7.766 -4.612 0.009 1.00 0.41 H new ATOM 0 HD12 ILE B 88 7.224 -5.258 -1.558 1.00 0.41 H new ATOM 0 HD13 ILE B 88 8.937 -4.846 -1.310 1.00 0.41 H new ATOM 1078 N LEU B 89 6.999 -2.004 -5.824 1.00 0.33 N ATOM 1079 CA LEU B 89 7.143 -1.959 -7.306 1.00 0.41 C ATOM 1080 C LEU B 89 7.381 -0.506 -7.742 1.00 0.44 C ATOM 1081 O LEU B 89 8.256 -0.222 -8.535 1.00 0.51 O ATOM 1082 CB LEU B 89 5.868 -2.552 -7.953 1.00 0.44 C ATOM 1083 CG LEU B 89 5.129 -1.515 -8.814 1.00 0.76 C ATOM 1084 CD1 LEU B 89 5.958 -1.197 -10.060 1.00 1.14 C ATOM 1085 CD2 LEU B 89 3.773 -2.084 -9.240 1.00 1.06 C ATOM 0 H LEU B 89 6.127 -2.413 -5.489 1.00 0.33 H new ATOM 0 HA LEU B 89 7.996 -2.553 -7.633 1.00 0.41 H new ATOM 0 HB2 LEU B 89 6.138 -3.410 -8.569 1.00 0.44 H new ATOM 0 HB3 LEU B 89 5.201 -2.918 -7.172 1.00 0.44 H new ATOM 0 HG LEU B 89 4.980 -0.604 -8.235 1.00 0.76 H new ATOM 0 HD11 LEU B 89 5.432 -0.462 -10.669 1.00 1.14 H new ATOM 0 HD12 LEU B 89 6.926 -0.795 -9.760 1.00 1.14 H new ATOM 0 HD13 LEU B 89 6.108 -2.108 -10.640 1.00 1.14 H new ATOM 0 HD21 LEU B 89 3.246 -1.351 -9.851 1.00 1.06 H new ATOM 0 HD22 LEU B 89 3.926 -2.995 -9.818 1.00 1.06 H new ATOM 0 HD23 LEU B 89 3.180 -2.312 -8.355 1.00 1.06 H new ATOM 1097 N LEU B 90 6.607 0.411 -7.232 1.00 0.40 N ATOM 1098 CA LEU B 90 6.794 1.840 -7.626 1.00 0.47 C ATOM 1099 C LEU B 90 8.232 2.259 -7.324 1.00 0.51 C ATOM 1100 O LEU B 90 8.898 2.857 -8.145 1.00 0.60 O ATOM 1101 CB LEU B 90 5.828 2.730 -6.838 1.00 0.47 C ATOM 1102 CG LEU B 90 5.551 4.009 -7.631 1.00 1.14 C ATOM 1103 CD1 LEU B 90 4.838 5.023 -6.735 1.00 2.02 C ATOM 1104 CD2 LEU B 90 6.874 4.604 -8.120 1.00 1.67 C ATOM 0 H LEU B 90 5.857 0.237 -6.563 1.00 0.40 H new ATOM 0 HA LEU B 90 6.592 1.950 -8.691 1.00 0.47 H new ATOM 0 HB2 LEU B 90 4.896 2.197 -6.650 1.00 0.47 H new ATOM 0 HB3 LEU B 90 6.255 2.977 -5.866 1.00 0.47 H new ATOM 0 HG LEU B 90 4.919 3.774 -8.487 1.00 1.14 H new ATOM 0 HD11 LEU B 90 4.641 5.934 -7.301 1.00 2.02 H new ATOM 0 HD12 LEU B 90 3.895 4.601 -6.387 1.00 2.02 H new ATOM 0 HD13 LEU B 90 5.469 5.258 -5.878 1.00 2.02 H new ATOM 0 HD21 LEU B 90 6.676 5.515 -8.685 1.00 1.67 H new ATOM 0 HD22 LEU B 90 7.506 4.838 -7.264 1.00 1.67 H new ATOM 0 HD23 LEU B 90 7.383 3.883 -8.760 1.00 1.67 H new