USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=6 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 171:sc= 0 (180deg=-0.00604) USER MOD Single : A 87 THR OG1 : rot -17:sc= -4.19! 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 -117:sc= -0.0638 (180deg=-0.429) USER MOD Single : B 87 THR OG1 : rot 78:sc= -4.27! USER MOD ----------------------------------------------------------------- ATOM 207 N LEU A 75 -13.844 -1.849 2.357 1.00 0.72 N ATOM 208 CA LEU A 75 -12.806 -2.443 3.246 1.00 0.69 C ATOM 209 C LEU A 75 -11.631 -2.949 2.411 1.00 0.58 C ATOM 210 O LEU A 75 -10.486 -2.697 2.731 1.00 0.50 O ATOM 211 CB LEU A 75 -13.394 -3.614 4.037 1.00 0.82 C ATOM 212 CG LEU A 75 -12.770 -3.655 5.436 1.00 0.88 C ATOM 213 CD1 LEU A 75 -13.046 -5.014 6.080 1.00 0.87 C ATOM 214 CD2 LEU A 75 -11.257 -3.443 5.334 1.00 1.02 C ATOM 0 HA LEU A 75 -12.462 -1.673 3.937 1.00 0.69 H new ATOM 0 HB2 LEU A 75 -14.476 -3.507 4.114 1.00 0.82 H new ATOM 0 HB3 LEU A 75 -13.202 -4.551 3.515 1.00 0.82 H new ATOM 0 HG LEU A 75 -13.207 -2.865 6.046 1.00 0.88 H new ATOM 0 HD11 LEU A 75 -12.602 -5.042 7.075 1.00 0.87 H new ATOM 0 HD12 LEU A 75 -14.122 -5.167 6.159 1.00 0.87 H new ATOM 0 HD13 LEU A 75 -12.611 -5.803 5.466 1.00 0.87 H new ATOM 0 HD21 LEU A 75 -10.817 -3.473 6.331 1.00 1.02 H new ATOM 0 HD22 LEU A 75 -10.820 -4.231 4.721 1.00 1.02 H new ATOM 0 HD23 LEU A 75 -11.055 -2.474 4.877 1.00 1.02 H new ATOM 226 N ILE A 76 -11.885 -3.670 1.352 1.00 0.62 N ATOM 227 CA ILE A 76 -10.744 -4.177 0.542 1.00 0.57 C ATOM 228 C ILE A 76 -9.896 -2.992 0.083 1.00 0.45 C ATOM 229 O ILE A 76 -8.690 -2.981 0.244 1.00 0.38 O ATOM 230 CB ILE A 76 -11.278 -4.923 -0.688 1.00 0.69 C ATOM 231 CG1 ILE A 76 -12.272 -6.001 -0.253 1.00 0.91 C ATOM 232 CG2 ILE A 76 -10.113 -5.582 -1.428 1.00 0.76 C ATOM 233 CD1 ILE A 76 -13.084 -6.461 -1.466 1.00 1.10 C ATOM 0 H ILE A 76 -12.815 -3.925 1.019 1.00 0.62 H new ATOM 0 HA ILE A 76 -10.140 -4.857 1.144 1.00 0.57 H new ATOM 0 HB ILE A 76 -11.780 -4.214 -1.346 1.00 0.69 H new ATOM 0 HG12 ILE A 76 -11.741 -6.846 0.185 1.00 0.91 H new ATOM 0 HG13 ILE A 76 -12.937 -5.609 0.517 1.00 0.91 H new ATOM 0 HG21 ILE A 76 -10.491 -6.112 -2.302 1.00 0.76 H new ATOM 0 HG22 ILE A 76 -9.405 -4.817 -1.746 1.00 0.76 H new ATOM 0 HG23 ILE A 76 -9.612 -6.287 -0.764 1.00 0.76 H new ATOM 0 HD11 ILE A 76 -13.793 -7.229 -1.159 1.00 1.10 H new ATOM 0 HD12 ILE A 76 -13.626 -5.613 -1.884 1.00 1.10 H new ATOM 0 HD13 ILE A 76 -12.411 -6.869 -2.221 1.00 1.10 H new ATOM 245 N ILE A 77 -10.515 -1.975 -0.455 1.00 0.44 N ATOM 246 CA ILE A 77 -9.735 -0.782 -0.880 1.00 0.36 C ATOM 247 C ILE A 77 -8.988 -0.218 0.332 1.00 0.28 C ATOM 248 O ILE A 77 -7.813 0.086 0.269 1.00 0.25 O ATOM 249 CB ILE A 77 -10.669 0.277 -1.476 1.00 0.39 C ATOM 250 CG1 ILE A 77 -9.845 1.271 -2.298 1.00 1.21 C ATOM 251 CG2 ILE A 77 -11.399 1.024 -0.360 1.00 1.18 C ATOM 252 CD1 ILE A 77 -10.677 1.779 -3.477 1.00 1.58 C ATOM 0 H ILE A 77 -11.521 -1.921 -0.617 1.00 0.44 H new ATOM 0 HA ILE A 77 -9.015 -1.069 -1.647 1.00 0.36 H new ATOM 0 HB ILE A 77 -11.404 -0.213 -2.114 1.00 0.39 H new ATOM 0 HG12 ILE A 77 -9.536 2.108 -1.671 1.00 1.21 H new ATOM 0 HG13 ILE A 77 -8.936 0.792 -2.662 1.00 1.21 H new ATOM 0 HG21 ILE A 77 -12.060 1.774 -0.796 1.00 1.18 H new ATOM 0 HG22 ILE A 77 -11.988 0.318 0.226 1.00 1.18 H new ATOM 0 HG23 ILE A 77 -10.671 1.514 0.287 1.00 1.18 H new ATOM 0 HD11 ILE A 77 -10.088 2.486 -4.060 1.00 1.58 H new ATOM 0 HD12 ILE A 77 -10.964 0.938 -4.109 1.00 1.58 H new ATOM 0 HD13 ILE A 77 -11.573 2.275 -3.103 1.00 1.58 H new ATOM 264 N PHE A 78 -9.677 -0.064 1.436 1.00 0.31 N ATOM 265 CA PHE A 78 -9.023 0.493 2.658 1.00 0.32 C ATOM 266 C PHE A 78 -7.817 -0.360 3.053 1.00 0.30 C ATOM 267 O PHE A 78 -6.751 0.154 3.328 1.00 0.30 O ATOM 268 CB PHE A 78 -10.020 0.513 3.823 1.00 0.41 C ATOM 269 CG PHE A 78 -10.610 1.896 3.961 1.00 0.80 C ATOM 270 CD1 PHE A 78 -11.433 2.411 2.954 1.00 1.66 C ATOM 271 CD2 PHE A 78 -10.333 2.662 5.101 1.00 1.52 C ATOM 272 CE1 PHE A 78 -11.981 3.693 3.085 1.00 2.09 C ATOM 273 CE2 PHE A 78 -10.881 3.944 5.232 1.00 1.97 C ATOM 274 CZ PHE A 78 -11.704 4.459 4.224 1.00 1.95 C ATOM 0 H PHE A 78 -10.664 -0.300 1.543 1.00 0.31 H new ATOM 0 HA PHE A 78 -8.692 1.508 2.437 1.00 0.32 H new ATOM 0 HB2 PHE A 78 -10.812 -0.216 3.650 1.00 0.41 H new ATOM 0 HB3 PHE A 78 -9.520 0.226 4.748 1.00 0.41 H new ATOM 0 HD1 PHE A 78 -11.646 1.820 2.076 1.00 1.66 H new ATOM 0 HD2 PHE A 78 -9.697 2.264 5.878 1.00 1.52 H new ATOM 0 HE1 PHE A 78 -12.617 4.091 2.308 1.00 2.09 H new ATOM 0 HE2 PHE A 78 -10.669 4.535 6.111 1.00 1.97 H new ATOM 0 HZ PHE A 78 -12.126 5.448 4.325 1.00 1.95 H new ATOM 284 N GLY A 79 -7.969 -1.657 3.095 1.00 0.31 N ATOM 285 CA GLY A 79 -6.816 -2.514 3.486 1.00 0.32 C ATOM 286 C GLY A 79 -5.644 -2.247 2.543 1.00 0.26 C ATOM 287 O GLY A 79 -4.526 -2.038 2.971 1.00 0.26 O ATOM 0 H GLY A 79 -8.833 -2.154 2.878 1.00 0.31 H new ATOM 0 HA2 GLY A 79 -6.525 -2.304 4.515 1.00 0.32 H new ATOM 0 HA3 GLY A 79 -7.099 -3.566 3.444 1.00 0.32 H new ATOM 291 N VAL A 80 -5.891 -2.233 1.263 1.00 0.23 N ATOM 292 CA VAL A 80 -4.788 -1.961 0.301 1.00 0.22 C ATOM 293 C VAL A 80 -4.161 -0.602 0.627 1.00 0.21 C ATOM 294 O VAL A 80 -2.956 -0.463 0.714 1.00 0.22 O ATOM 295 CB VAL A 80 -5.350 -1.959 -1.120 1.00 0.24 C ATOM 296 CG1 VAL A 80 -4.212 -1.756 -2.121 1.00 0.28 C ATOM 297 CG2 VAL A 80 -6.037 -3.303 -1.389 1.00 0.28 C ATOM 0 H VAL A 80 -6.806 -2.398 0.843 1.00 0.23 H new ATOM 0 HA VAL A 80 -4.023 -2.733 0.379 1.00 0.22 H new ATOM 0 HB VAL A 80 -6.071 -1.149 -1.229 1.00 0.24 H new ATOM 0 HG11 VAL A 80 -4.614 -1.755 -3.134 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -3.720 -0.803 -1.925 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -3.489 -2.565 -2.019 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -6.441 -3.309 -2.401 1.00 0.28 H new ATOM 0 HG22 VAL A 80 -5.312 -4.110 -1.283 1.00 0.28 H new ATOM 0 HG23 VAL A 80 -6.847 -3.447 -0.674 1.00 0.28 H new ATOM 307 N MET A 81 -4.977 0.400 0.824 1.00 0.22 N ATOM 308 CA MET A 81 -4.444 1.751 1.162 1.00 0.25 C ATOM 309 C MET A 81 -3.590 1.649 2.425 1.00 0.27 C ATOM 310 O MET A 81 -2.492 2.165 2.492 1.00 0.28 O ATOM 311 CB MET A 81 -5.608 2.712 1.403 1.00 0.29 C ATOM 312 CG MET A 81 -6.535 2.698 0.188 1.00 0.36 C ATOM 313 SD MET A 81 -6.780 4.391 -0.402 1.00 1.07 S ATOM 314 CE MET A 81 -8.462 4.606 0.228 1.00 1.70 C ATOM 0 H MET A 81 -5.993 0.340 0.765 1.00 0.22 H new ATOM 0 HA MET A 81 -3.835 2.125 0.339 1.00 0.25 H new ATOM 0 HB2 MET A 81 -6.158 2.419 2.297 1.00 0.29 H new ATOM 0 HB3 MET A 81 -5.232 3.720 1.576 1.00 0.29 H new ATOM 0 HG2 MET A 81 -6.106 2.084 -0.604 1.00 0.36 H new ATOM 0 HG3 MET A 81 -7.493 2.251 0.453 1.00 0.36 H new ATOM 0 HE1 MET A 81 -8.762 5.648 0.116 1.00 1.70 H new ATOM 0 HE2 MET A 81 -9.145 3.969 -0.334 1.00 1.70 H new ATOM 0 HE3 MET A 81 -8.494 4.331 1.282 1.00 1.70 H new ATOM 324 N ALA A 82 -4.090 0.981 3.428 1.00 0.28 N ATOM 325 CA ALA A 82 -3.318 0.835 4.690 1.00 0.32 C ATOM 326 C ALA A 82 -1.961 0.197 4.376 1.00 0.30 C ATOM 327 O ALA A 82 -0.936 0.646 4.849 1.00 0.30 O ATOM 328 CB ALA A 82 -4.099 -0.025 5.694 1.00 0.37 C ATOM 0 H ALA A 82 -5.004 0.529 3.426 1.00 0.28 H new ATOM 0 HA ALA A 82 -3.159 1.816 5.137 1.00 0.32 H new ATOM 0 HB1 ALA A 82 -3.523 -0.124 6.614 1.00 0.37 H new ATOM 0 HB2 ALA A 82 -5.055 0.450 5.914 1.00 0.37 H new ATOM 0 HB3 ALA A 82 -4.275 -1.013 5.268 1.00 0.37 H new ATOM 334 N GLY A 83 -1.936 -0.848 3.586 1.00 0.28 N ATOM 335 CA GLY A 83 -0.635 -1.493 3.264 1.00 0.27 C ATOM 336 C GLY A 83 0.305 -0.454 2.653 1.00 0.23 C ATOM 337 O GLY A 83 1.451 -0.344 3.040 1.00 0.23 O ATOM 0 H GLY A 83 -2.755 -1.276 3.155 1.00 0.28 H new ATOM 0 HA2 GLY A 83 -0.192 -1.915 4.166 1.00 0.27 H new ATOM 0 HA3 GLY A 83 -0.787 -2.317 2.567 1.00 0.27 H new ATOM 341 N VAL A 84 -0.165 0.318 1.709 1.00 0.21 N ATOM 342 CA VAL A 84 0.724 1.348 1.097 1.00 0.19 C ATOM 343 C VAL A 84 1.253 2.272 2.200 1.00 0.20 C ATOM 344 O VAL A 84 2.434 2.548 2.278 1.00 0.19 O ATOM 345 CB VAL A 84 -0.070 2.172 0.081 1.00 0.22 C ATOM 346 CG1 VAL A 84 0.894 2.997 -0.773 1.00 0.28 C ATOM 347 CG2 VAL A 84 -0.871 1.232 -0.823 1.00 0.27 C ATOM 0 H VAL A 84 -1.115 0.281 1.339 1.00 0.21 H new ATOM 0 HA VAL A 84 1.558 0.860 0.592 1.00 0.19 H new ATOM 0 HB VAL A 84 -0.751 2.839 0.609 1.00 0.22 H new ATOM 0 HG11 VAL A 84 0.328 3.584 -1.497 1.00 0.28 H new ATOM 0 HG12 VAL A 84 1.467 3.667 -0.131 1.00 0.28 H new ATOM 0 HG13 VAL A 84 1.575 2.329 -1.301 1.00 0.28 H new ATOM 0 HG21 VAL A 84 -1.437 1.818 -1.547 1.00 0.27 H new ATOM 0 HG22 VAL A 84 -0.189 0.565 -1.350 1.00 0.27 H new ATOM 0 HG23 VAL A 84 -1.559 0.642 -0.217 1.00 0.27 H new ATOM 357 N ILE A 85 0.389 2.741 3.061 1.00 0.23 N ATOM 358 CA ILE A 85 0.844 3.633 4.166 1.00 0.27 C ATOM 359 C ILE A 85 1.916 2.915 4.993 1.00 0.27 C ATOM 360 O ILE A 85 2.948 3.473 5.307 1.00 0.28 O ATOM 361 CB ILE A 85 -0.343 3.986 5.064 1.00 0.33 C ATOM 362 CG1 ILE A 85 -1.292 4.919 4.309 1.00 0.67 C ATOM 363 CG2 ILE A 85 0.163 4.688 6.325 1.00 0.75 C ATOM 364 CD1 ILE A 85 -2.740 4.525 4.606 1.00 1.20 C ATOM 0 H ILE A 85 -0.612 2.545 3.046 1.00 0.23 H new ATOM 0 HA ILE A 85 1.261 4.547 3.744 1.00 0.27 H new ATOM 0 HB ILE A 85 -0.872 3.075 5.342 1.00 0.33 H new ATOM 0 HG12 ILE A 85 -1.117 5.952 4.608 1.00 0.67 H new ATOM 0 HG13 ILE A 85 -1.101 4.860 3.238 1.00 0.67 H new ATOM 0 HG21 ILE A 85 -0.682 4.940 6.965 1.00 0.75 H new ATOM 0 HG22 ILE A 85 0.841 4.025 6.863 1.00 0.75 H new ATOM 0 HG23 ILE A 85 0.692 5.600 6.047 1.00 0.75 H new ATOM 0 HD11 ILE A 85 -3.416 5.190 4.068 1.00 1.20 H new ATOM 0 HD12 ILE A 85 -2.911 3.497 4.285 1.00 1.20 H new ATOM 0 HD13 ILE A 85 -2.927 4.607 5.677 1.00 1.20 H new ATOM 376 N GLY A 86 1.675 1.680 5.350 1.00 0.29 N ATOM 377 CA GLY A 86 2.673 0.926 6.159 1.00 0.33 C ATOM 378 C GLY A 86 4.013 0.903 5.424 1.00 0.30 C ATOM 379 O GLY A 86 5.052 1.157 6.001 1.00 0.33 O ATOM 0 H GLY A 86 0.828 1.162 5.115 1.00 0.29 H new ATOM 0 HA2 GLY A 86 2.791 1.392 7.137 1.00 0.33 H new ATOM 0 HA3 GLY A 86 2.323 -0.092 6.331 1.00 0.33 H new ATOM 383 N THR A 87 4.004 0.603 4.154 1.00 0.25 N ATOM 384 CA THR A 87 5.284 0.568 3.395 1.00 0.25 C ATOM 385 C THR A 87 5.975 1.926 3.526 1.00 0.26 C ATOM 386 O THR A 87 7.153 2.008 3.812 1.00 0.32 O ATOM 387 CB THR A 87 5.001 0.276 1.921 1.00 0.24 C ATOM 388 OG1 THR A 87 4.269 -0.938 1.814 1.00 0.34 O ATOM 389 CG2 THR A 87 6.324 0.146 1.164 1.00 0.31 C ATOM 0 H THR A 87 3.169 0.382 3.612 1.00 0.25 H new ATOM 0 HA THR A 87 5.928 -0.215 3.795 1.00 0.25 H new ATOM 0 HB THR A 87 4.418 1.091 1.492 1.00 0.24 H new ATOM 0 HG1 THR A 87 4.347 -1.442 2.651 1.00 0.34 H new ATOM 0 HG21 THR A 87 6.123 -0.062 0.113 1.00 0.31 H new ATOM 0 HG22 THR A 87 6.885 1.077 1.249 1.00 0.31 H new ATOM 0 HG23 THR A 87 6.908 -0.670 1.590 1.00 0.31 H new ATOM 397 N ILE A 88 5.251 2.996 3.334 1.00 0.24 N ATOM 398 CA ILE A 88 5.874 4.342 3.467 1.00 0.33 C ATOM 399 C ILE A 88 6.483 4.465 4.866 1.00 0.39 C ATOM 400 O ILE A 88 7.612 4.885 5.031 1.00 0.47 O ATOM 401 CB ILE A 88 4.808 5.423 3.271 1.00 0.37 C ATOM 402 CG1 ILE A 88 4.140 5.235 1.906 1.00 0.39 C ATOM 403 CG2 ILE A 88 5.465 6.804 3.329 1.00 0.47 C ATOM 404 CD1 ILE A 88 3.116 6.350 1.678 1.00 0.49 C ATOM 0 H ILE A 88 4.260 2.996 3.092 1.00 0.24 H new ATOM 0 HA ILE A 88 6.650 4.469 2.713 1.00 0.33 H new ATOM 0 HB ILE A 88 4.059 5.343 4.059 1.00 0.37 H new ATOM 0 HG12 ILE A 88 4.892 5.251 1.117 1.00 0.39 H new ATOM 0 HG13 ILE A 88 3.650 4.262 1.860 1.00 0.39 H new ATOM 0 HG21 ILE A 88 4.706 7.574 3.189 1.00 0.47 H new ATOM 0 HG22 ILE A 88 5.944 6.938 4.299 1.00 0.47 H new ATOM 0 HG23 ILE A 88 6.213 6.884 2.540 1.00 0.47 H new ATOM 0 HD11 ILE A 88 2.641 6.215 0.706 1.00 0.49 H new ATOM 0 HD12 ILE A 88 2.358 6.313 2.460 1.00 0.49 H new ATOM 0 HD13 ILE A 88 3.619 7.317 1.705 1.00 0.49 H new ATOM 416 N LEU A 89 5.744 4.085 5.873 1.00 0.39 N ATOM 417 CA LEU A 89 6.274 4.161 7.264 1.00 0.49 C ATOM 418 C LEU A 89 7.571 3.345 7.341 1.00 0.53 C ATOM 419 O LEU A 89 8.567 3.790 7.877 1.00 0.62 O ATOM 420 CB LEU A 89 5.203 3.626 8.243 1.00 0.53 C ATOM 421 CG LEU A 89 5.726 2.439 9.063 1.00 0.59 C ATOM 422 CD1 LEU A 89 6.812 2.921 10.028 1.00 0.68 C ATOM 423 CD2 LEU A 89 4.575 1.825 9.862 1.00 0.65 C ATOM 0 H LEU A 89 4.793 3.724 5.792 1.00 0.39 H new ATOM 0 HA LEU A 89 6.499 5.191 7.541 1.00 0.49 H new ATOM 0 HB2 LEU A 89 4.894 4.425 8.916 1.00 0.53 H new ATOM 0 HB3 LEU A 89 4.319 3.320 7.684 1.00 0.53 H new ATOM 0 HG LEU A 89 6.144 1.691 8.390 1.00 0.59 H new ATOM 0 HD11 LEU A 89 7.183 2.077 10.610 1.00 0.68 H new ATOM 0 HD12 LEU A 89 7.633 3.360 9.462 1.00 0.68 H new ATOM 0 HD13 LEU A 89 6.394 3.670 10.701 1.00 0.68 H new ATOM 0 HD21 LEU A 89 4.946 0.982 10.445 1.00 0.65 H new ATOM 0 HD22 LEU A 89 4.158 2.575 10.534 1.00 0.65 H new ATOM 0 HD23 LEU A 89 3.800 1.480 9.177 1.00 0.65 H new ATOM 435 N LEU A 90 7.563 2.156 6.805 1.00 0.49 N ATOM 436 CA LEU A 90 8.792 1.311 6.843 1.00 0.57 C ATOM 437 C LEU A 90 9.944 2.076 6.191 1.00 0.60 C ATOM 438 O LEU A 90 11.037 2.137 6.717 1.00 0.71 O ATOM 439 CB LEU A 90 8.546 0.009 6.076 1.00 0.56 C ATOM 440 CG LEU A 90 7.716 -0.944 6.939 1.00 1.24 C ATOM 441 CD1 LEU A 90 6.791 -1.775 6.046 1.00 1.76 C ATOM 442 CD2 LEU A 90 8.650 -1.881 7.711 1.00 1.92 C ATOM 0 H LEU A 90 6.759 1.732 6.342 1.00 0.49 H new ATOM 0 HA LEU A 90 9.043 1.076 7.877 1.00 0.57 H new ATOM 0 HB2 LEU A 90 8.025 0.218 5.142 1.00 0.56 H new ATOM 0 HB3 LEU A 90 9.496 -0.456 5.813 1.00 0.56 H new ATOM 0 HG LEU A 90 7.118 -0.363 7.641 1.00 1.24 H new ATOM 0 HD11 LEU A 90 6.201 -2.453 6.664 1.00 1.76 H new ATOM 0 HD12 LEU A 90 6.123 -1.111 5.496 1.00 1.76 H new ATOM 0 HD13 LEU A 90 7.389 -2.353 5.342 1.00 1.76 H new ATOM 0 HD21 LEU A 90 8.058 -2.559 8.325 1.00 1.92 H new ATOM 0 HD22 LEU A 90 9.249 -2.458 7.007 1.00 1.92 H new ATOM 0 HD23 LEU A 90 9.308 -1.293 8.351 1.00 1.92 H new ATOM 454 N ILE A 91 9.709 2.662 5.049 1.00 0.55 N ATOM 455 CA ILE A 91 10.794 3.421 4.369 1.00 0.65 C ATOM 456 C ILE A 91 11.321 4.503 5.308 1.00 0.75 C ATOM 457 O ILE A 91 12.514 4.657 5.473 1.00 0.87 O ATOM 458 CB ILE A 91 10.244 4.076 3.101 1.00 0.63 C ATOM 459 CG1 ILE A 91 9.707 2.994 2.160 1.00 0.58 C ATOM 460 CG2 ILE A 91 11.360 4.851 2.400 1.00 0.75 C ATOM 461 CD1 ILE A 91 8.893 3.649 1.044 1.00 0.66 C ATOM 0 H ILE A 91 8.814 2.648 4.559 1.00 0.55 H new ATOM 0 HA ILE A 91 11.602 2.739 4.105 1.00 0.65 H new ATOM 0 HB ILE A 91 9.439 4.761 3.367 1.00 0.63 H new ATOM 0 HG12 ILE A 91 10.533 2.423 1.736 1.00 0.58 H new ATOM 0 HG13 ILE A 91 9.085 2.291 2.714 1.00 0.58 H new ATOM 0 HG21 ILE A 91 10.967 5.317 1.497 1.00 0.75 H new ATOM 0 HG22 ILE A 91 11.743 5.622 3.069 1.00 0.75 H new ATOM 0 HG23 ILE A 91 12.166 4.167 2.134 1.00 0.75 H new ATOM 0 HD11 ILE A 91 8.510 2.880 0.373 1.00 0.66 H new ATOM 0 HD12 ILE A 91 8.059 4.200 1.478 1.00 0.66 H new ATOM 0 HD13 ILE A 91 9.529 4.335 0.484 1.00 0.66 H new ATOM 473 N SER A 92 10.453 5.252 5.932 1.00 0.73 N ATOM 474 CA SER A 92 10.945 6.308 6.856 1.00 0.87 C ATOM 475 C SER A 92 11.829 5.651 7.916 1.00 0.94 C ATOM 476 O SER A 92 12.926 6.094 8.188 1.00 1.07 O ATOM 477 CB SER A 92 9.759 6.996 7.532 1.00 0.86 C ATOM 478 OG SER A 92 9.519 8.246 6.899 1.00 1.29 O ATOM 0 H SER A 92 9.439 5.179 5.843 1.00 0.73 H new ATOM 0 HA SER A 92 11.515 7.053 6.301 1.00 0.87 H new ATOM 0 HB2 SER A 92 8.872 6.366 7.466 1.00 0.86 H new ATOM 0 HB3 SER A 92 9.966 7.146 8.592 1.00 0.86 H new ATOM 0 HG SER A 92 8.758 8.689 7.329 1.00 1.29 H new ATOM 484 N TYR A 93 11.372 4.581 8.502 1.00 0.89 N ATOM 485 CA TYR A 93 12.208 3.890 9.521 1.00 1.00 C ATOM 486 C TYR A 93 13.545 3.495 8.885 1.00 1.05 C ATOM 487 O TYR A 93 14.602 3.720 9.440 1.00 1.18 O ATOM 488 CB TYR A 93 11.483 2.635 10.012 1.00 0.96 C ATOM 489 CG TYR A 93 12.429 1.799 10.839 1.00 1.27 C ATOM 490 CD1 TYR A 93 12.648 2.113 12.186 1.00 1.62 C ATOM 491 CD2 TYR A 93 13.087 0.707 10.259 1.00 2.13 C ATOM 492 CE1 TYR A 93 13.525 1.338 12.952 1.00 1.95 C ATOM 493 CE2 TYR A 93 13.965 -0.069 11.025 1.00 2.53 C ATOM 494 CZ TYR A 93 14.183 0.247 12.371 1.00 2.15 C ATOM 495 OH TYR A 93 15.049 -0.517 13.127 1.00 2.64 O ATOM 0 H TYR A 93 10.462 4.157 8.321 1.00 0.89 H new ATOM 0 HA TYR A 93 12.385 4.556 10.366 1.00 1.00 H new ATOM 0 HB2 TYR A 93 10.613 2.914 10.606 1.00 0.96 H new ATOM 0 HB3 TYR A 93 11.118 2.057 9.163 1.00 0.96 H new ATOM 0 HD1 TYR A 93 12.139 2.954 12.634 1.00 1.62 H new ATOM 0 HD2 TYR A 93 12.917 0.464 9.221 1.00 2.13 H new ATOM 0 HE1 TYR A 93 13.694 1.581 13.991 1.00 1.95 H new ATOM 0 HE2 TYR A 93 14.473 -0.910 10.578 1.00 2.53 H new ATOM 0 HH TYR A 93 15.421 -1.235 12.573 1.00 2.64 H new ATOM 505 N GLY A 94 13.499 2.903 7.718 1.00 0.97 N ATOM 506 CA GLY A 94 14.755 2.486 7.035 1.00 1.05 C ATOM 507 C GLY A 94 15.674 3.691 6.830 1.00 1.16 C ATOM 508 O GLY A 94 16.856 3.632 7.104 1.00 1.29 O ATOM 0 H GLY A 94 12.641 2.691 7.209 1.00 0.97 H new ATOM 0 HA2 GLY A 94 15.265 1.728 7.629 1.00 1.05 H new ATOM 0 HA3 GLY A 94 14.520 2.032 6.073 1.00 1.05 H new ATOM 512 N ILE A 95 15.149 4.785 6.340 1.00 1.14 N ATOM 513 CA ILE A 95 16.025 5.976 6.116 1.00 1.29 C ATOM 514 C ILE A 95 16.698 6.365 7.438 1.00 1.41 C ATOM 515 O ILE A 95 17.890 6.596 7.491 1.00 1.55 O ATOM 516 CB ILE A 95 15.212 7.166 5.547 1.00 1.28 C ATOM 517 CG1 ILE A 95 14.740 8.099 6.672 1.00 1.74 C ATOM 518 CG2 ILE A 95 13.994 6.651 4.779 1.00 1.77 C ATOM 519 CD1 ILE A 95 13.873 9.213 6.082 1.00 2.19 C ATOM 0 H ILE A 95 14.168 4.906 6.089 1.00 1.14 H new ATOM 0 HA ILE A 95 16.789 5.720 5.382 1.00 1.29 H new ATOM 0 HB ILE A 95 15.863 7.725 4.875 1.00 1.28 H new ATOM 0 HG12 ILE A 95 14.172 7.535 7.412 1.00 1.74 H new ATOM 0 HG13 ILE A 95 15.599 8.527 7.188 1.00 1.74 H new ATOM 0 HG21 ILE A 95 13.430 7.495 4.383 1.00 1.77 H new ATOM 0 HG22 ILE A 95 14.324 6.018 3.956 1.00 1.77 H new ATOM 0 HG23 ILE A 95 13.359 6.072 5.450 1.00 1.77 H new ATOM 0 HD11 ILE A 95 13.538 9.875 6.881 1.00 2.19 H new ATOM 0 HD12 ILE A 95 14.456 9.783 5.358 1.00 2.19 H new ATOM 0 HD13 ILE A 95 13.007 8.776 5.586 1.00 2.19 H new ATOM 531 N ARG A 96 15.947 6.437 8.504 1.00 1.37 N ATOM 532 CA ARG A 96 16.557 6.808 9.813 1.00 1.51 C ATOM 533 C ARG A 96 17.681 5.826 10.146 1.00 1.58 C ATOM 534 O ARG A 96 18.764 6.210 10.534 1.00 1.73 O ATOM 535 CB ARG A 96 15.494 6.756 10.912 1.00 1.46 C ATOM 536 CG ARG A 96 14.629 8.016 10.848 1.00 1.73 C ATOM 537 CD ARG A 96 13.153 7.625 10.937 1.00 2.03 C ATOM 538 NE ARG A 96 12.891 6.978 12.254 1.00 2.00 N ATOM 539 CZ ARG A 96 11.665 6.824 12.673 1.00 2.45 C ATOM 540 NH1 ARG A 96 10.731 6.457 11.838 1.00 3.14 N ATOM 541 NH2 ARG A 96 11.373 7.034 13.928 1.00 2.76 N ATOM 0 H ARG A 96 14.943 6.256 8.525 1.00 1.37 H new ATOM 0 HA ARG A 96 16.960 7.819 9.749 1.00 1.51 H new ATOM 0 HB2 ARG A 96 14.872 5.869 10.789 1.00 1.46 H new ATOM 0 HB3 ARG A 96 15.970 6.679 11.889 1.00 1.46 H new ATOM 0 HG2 ARG A 96 14.888 8.690 11.665 1.00 1.73 H new ATOM 0 HG3 ARG A 96 14.819 8.554 9.919 1.00 1.73 H new ATOM 0 HD2 ARG A 96 12.524 8.508 10.821 1.00 2.03 H new ATOM 0 HD3 ARG A 96 12.897 6.943 10.127 1.00 2.03 H new ATOM 0 HE ARG A 96 13.670 6.656 12.828 1.00 2.00 H new ATOM 0 HH11 ARG A 96 10.960 6.291 10.858 1.00 3.14 H new ATOM 0 HH12 ARG A 96 9.773 6.337 12.166 1.00 3.14 H new ATOM 0 HH21 ARG A 96 12.103 7.318 14.581 1.00 2.76 H new ATOM 0 HH22 ARG A 96 10.415 6.914 14.256 1.00 2.76 H new ATOM 555 N ARG A 97 17.435 4.556 10.009 1.00 1.50 N ATOM 556 CA ARG A 97 18.503 3.569 10.320 1.00 1.59 C ATOM 557 C ARG A 97 19.737 3.850 9.457 1.00 1.69 C ATOM 558 O ARG A 97 20.852 3.875 9.939 1.00 1.84 O ATOM 559 CB ARG A 97 17.996 2.151 10.045 1.00 1.50 C ATOM 560 CG ARG A 97 19.121 1.148 10.301 1.00 1.77 C ATOM 561 CD ARG A 97 18.524 -0.234 10.579 1.00 2.23 C ATOM 562 NE ARG A 97 19.149 -0.815 11.802 1.00 2.70 N ATOM 563 CZ ARG A 97 20.414 -0.611 12.053 1.00 3.07 C ATOM 564 NH1 ARG A 97 21.321 -1.015 11.206 1.00 3.58 N ATOM 565 NH2 ARG A 97 20.772 -0.001 13.151 1.00 3.56 N ATOM 0 H ARG A 97 16.548 4.160 9.698 1.00 1.50 H new ATOM 0 HA ARG A 97 18.772 3.657 11.373 1.00 1.59 H new ATOM 0 HB2 ARG A 97 17.143 1.928 10.686 1.00 1.50 H new ATOM 0 HB3 ARG A 97 17.650 2.071 9.014 1.00 1.50 H new ATOM 0 HG2 ARG A 97 19.784 1.102 9.437 1.00 1.77 H new ATOM 0 HG3 ARG A 97 19.724 1.472 11.149 1.00 1.77 H new ATOM 0 HD2 ARG A 97 17.445 -0.154 10.713 1.00 2.23 H new ATOM 0 HD3 ARG A 97 18.692 -0.891 9.726 1.00 2.23 H new ATOM 0 HE ARG A 97 18.587 -1.373 12.444 1.00 2.70 H new ATOM 0 HH11 ARG A 97 21.042 -1.490 10.348 1.00 3.58 H new ATOM 0 HH12 ARG A 97 22.309 -0.856 11.402 1.00 3.58 H new ATOM 0 HH21 ARG A 97 20.063 0.316 13.813 1.00 3.56 H new ATOM 0 HH22 ARG A 97 21.760 0.158 13.347 1.00 3.56 H new ATOM 946 N GLY B 79 -5.564 -7.479 0.116 1.00 0.30 N ATOM 947 CA GLY B 79 -5.578 -6.111 -0.470 1.00 0.28 C ATOM 948 C GLY B 79 -4.468 -5.287 0.177 1.00 0.22 C ATOM 949 O GLY B 79 -3.689 -4.640 -0.495 1.00 0.23 O ATOM 0 HA2 GLY B 79 -5.431 -6.161 -1.549 1.00 0.28 H new ATOM 0 HA3 GLY B 79 -6.546 -5.638 -0.302 1.00 0.28 H new ATOM 953 N VAL B 80 -4.374 -5.321 1.479 1.00 0.22 N ATOM 954 CA VAL B 80 -3.297 -4.556 2.161 1.00 0.23 C ATOM 955 C VAL B 80 -1.940 -5.021 1.624 1.00 0.22 C ATOM 956 O VAL B 80 -1.092 -4.227 1.263 1.00 0.23 O ATOM 957 CB VAL B 80 -3.379 -4.804 3.668 1.00 0.27 C ATOM 958 CG1 VAL B 80 -2.310 -3.976 4.383 1.00 0.33 C ATOM 959 CG2 VAL B 80 -4.767 -4.395 4.171 1.00 0.30 C ATOM 0 H VAL B 80 -4.995 -5.844 2.096 1.00 0.22 H new ATOM 0 HA VAL B 80 -3.414 -3.489 1.970 1.00 0.23 H new ATOM 0 HB VAL B 80 -3.212 -5.861 3.874 1.00 0.27 H new ATOM 0 HG11 VAL B 80 -2.370 -4.154 5.457 1.00 0.33 H new ATOM 0 HG12 VAL B 80 -1.323 -4.266 4.022 1.00 0.33 H new ATOM 0 HG13 VAL B 80 -2.474 -2.918 4.181 1.00 0.33 H new ATOM 0 HG21 VAL B 80 -4.831 -4.570 5.245 1.00 0.30 H new ATOM 0 HG22 VAL B 80 -4.932 -3.337 3.965 1.00 0.30 H new ATOM 0 HG23 VAL B 80 -5.528 -4.986 3.661 1.00 0.30 H new ATOM 969 N MET B 81 -1.742 -6.311 1.553 1.00 0.22 N ATOM 970 CA MET B 81 -0.456 -6.849 1.026 1.00 0.23 C ATOM 971 C MET B 81 -0.232 -6.317 -0.390 1.00 0.24 C ATOM 972 O MET B 81 0.840 -5.856 -0.732 1.00 0.25 O ATOM 973 CB MET B 81 -0.516 -8.377 0.997 1.00 0.26 C ATOM 974 CG MET B 81 -0.358 -8.918 2.419 1.00 0.32 C ATOM 975 SD MET B 81 0.644 -10.424 2.384 1.00 1.15 S ATOM 976 CE MET B 81 2.241 -9.630 2.083 1.00 1.83 C ATOM 0 H MET B 81 -2.420 -7.017 1.839 1.00 0.22 H new ATOM 0 HA MET B 81 0.366 -6.534 1.669 1.00 0.23 H new ATOM 0 HB2 MET B 81 -1.465 -8.707 0.574 1.00 0.26 H new ATOM 0 HB3 MET B 81 0.273 -8.771 0.356 1.00 0.26 H new ATOM 0 HG2 MET B 81 0.115 -8.169 3.054 1.00 0.32 H new ATOM 0 HG3 MET B 81 -1.337 -9.130 2.850 1.00 0.32 H new ATOM 0 HE1 MET B 81 2.634 -9.957 1.121 1.00 1.83 H new ATOM 0 HE2 MET B 81 2.113 -8.548 2.074 1.00 1.83 H new ATOM 0 HE3 MET B 81 2.939 -9.906 2.873 1.00 1.83 H new ATOM 986 N ALA B 82 -1.240 -6.382 -1.217 1.00 0.25 N ATOM 987 CA ALA B 82 -1.098 -5.886 -2.612 1.00 0.27 C ATOM 988 C ALA B 82 -0.658 -4.420 -2.583 1.00 0.26 C ATOM 989 O ALA B 82 0.246 -4.027 -3.294 1.00 0.27 O ATOM 990 CB ALA B 82 -2.428 -6.038 -3.368 1.00 0.31 C ATOM 0 H ALA B 82 -2.159 -6.759 -0.984 1.00 0.25 H new ATOM 0 HA ALA B 82 -0.343 -6.475 -3.133 1.00 0.27 H new ATOM 0 HB1 ALA B 82 -2.311 -5.671 -4.388 1.00 0.31 H new ATOM 0 HB2 ALA B 82 -2.715 -7.089 -3.391 1.00 0.31 H new ATOM 0 HB3 ALA B 82 -3.202 -5.461 -2.862 1.00 0.31 H new ATOM 996 N GLY B 83 -1.277 -3.599 -1.771 1.00 0.25 N ATOM 997 CA GLY B 83 -0.863 -2.172 -1.724 1.00 0.26 C ATOM 998 C GLY B 83 0.625 -2.101 -1.386 1.00 0.24 C ATOM 999 O GLY B 83 1.383 -1.402 -2.030 1.00 0.24 O ATOM 0 H GLY B 83 -2.042 -3.856 -1.147 1.00 0.25 H new ATOM 0 HA2 GLY B 83 -1.055 -1.692 -2.683 1.00 0.26 H new ATOM 0 HA3 GLY B 83 -1.446 -1.635 -0.976 1.00 0.26 H new ATOM 1003 N VAL B 84 1.059 -2.830 -0.392 1.00 0.22 N ATOM 1004 CA VAL B 84 2.508 -2.803 -0.042 1.00 0.21 C ATOM 1005 C VAL B 84 3.327 -3.206 -1.272 1.00 0.21 C ATOM 1006 O VAL B 84 4.292 -2.557 -1.629 1.00 0.21 O ATOM 1007 CB VAL B 84 2.780 -3.791 1.096 1.00 0.23 C ATOM 1008 CG1 VAL B 84 4.277 -3.812 1.409 1.00 0.28 C ATOM 1009 CG2 VAL B 84 2.007 -3.361 2.342 1.00 0.31 C ATOM 0 H VAL B 84 0.479 -3.437 0.187 1.00 0.22 H new ATOM 0 HA VAL B 84 2.789 -1.799 0.277 1.00 0.21 H new ATOM 0 HB VAL B 84 2.458 -4.787 0.794 1.00 0.23 H new ATOM 0 HG11 VAL B 84 4.470 -4.515 2.219 1.00 0.28 H new ATOM 0 HG12 VAL B 84 4.830 -4.120 0.522 1.00 0.28 H new ATOM 0 HG13 VAL B 84 4.600 -2.815 1.710 1.00 0.28 H new ATOM 0 HG21 VAL B 84 2.201 -4.065 3.151 1.00 0.31 H new ATOM 0 HG22 VAL B 84 2.328 -2.364 2.643 1.00 0.31 H new ATOM 0 HG23 VAL B 84 0.940 -3.347 2.121 1.00 0.31 H new ATOM 1019 N ILE B 85 2.943 -4.270 -1.930 1.00 0.23 N ATOM 1020 CA ILE B 85 3.690 -4.712 -3.141 1.00 0.25 C ATOM 1021 C ILE B 85 3.723 -3.577 -4.168 1.00 0.26 C ATOM 1022 O ILE B 85 4.756 -3.263 -4.728 1.00 0.26 O ATOM 1023 CB ILE B 85 2.989 -5.929 -3.752 1.00 0.30 C ATOM 1024 CG1 ILE B 85 3.243 -7.158 -2.876 1.00 0.32 C ATOM 1025 CG2 ILE B 85 3.534 -6.188 -5.159 1.00 0.40 C ATOM 1026 CD1 ILE B 85 2.096 -8.155 -3.049 1.00 1.06 C ATOM 0 H ILE B 85 2.143 -4.851 -1.679 1.00 0.23 H new ATOM 0 HA ILE B 85 4.710 -4.977 -2.862 1.00 0.25 H new ATOM 0 HB ILE B 85 1.918 -5.735 -3.809 1.00 0.30 H new ATOM 0 HG12 ILE B 85 4.189 -7.625 -3.151 1.00 0.32 H new ATOM 0 HG13 ILE B 85 3.326 -6.861 -1.830 1.00 0.32 H new ATOM 0 HG21 ILE B 85 3.032 -7.055 -5.590 1.00 0.40 H new ATOM 0 HG22 ILE B 85 3.352 -5.315 -5.786 1.00 0.40 H new ATOM 0 HG23 ILE B 85 4.606 -6.379 -5.105 1.00 0.40 H new ATOM 0 HD11 ILE B 85 2.277 -9.030 -2.425 1.00 1.06 H new ATOM 0 HD12 ILE B 85 1.158 -7.686 -2.752 1.00 1.06 H new ATOM 0 HD13 ILE B 85 2.034 -8.461 -4.093 1.00 1.06 H new ATOM 1038 N GLY B 86 2.600 -2.959 -4.424 1.00 0.27 N ATOM 1039 CA GLY B 86 2.571 -1.849 -5.415 1.00 0.30 C ATOM 1040 C GLY B 86 3.563 -0.766 -4.999 1.00 0.27 C ATOM 1041 O GLY B 86 4.338 -0.280 -5.799 1.00 0.29 O ATOM 0 H GLY B 86 1.703 -3.176 -3.989 1.00 0.27 H new ATOM 0 HA2 GLY B 86 2.823 -2.226 -6.406 1.00 0.30 H new ATOM 0 HA3 GLY B 86 1.566 -1.431 -5.479 1.00 0.30 H new ATOM 1045 N THR B 87 3.547 -0.378 -3.753 1.00 0.24 N ATOM 1046 CA THR B 87 4.492 0.675 -3.297 1.00 0.24 C ATOM 1047 C THR B 87 5.926 0.233 -3.590 1.00 0.24 C ATOM 1048 O THR B 87 6.718 0.983 -4.127 1.00 0.28 O ATOM 1049 CB THR B 87 4.325 0.898 -1.791 1.00 0.25 C ATOM 1050 OG1 THR B 87 2.968 1.209 -1.508 1.00 0.32 O ATOM 1051 CG2 THR B 87 5.222 2.055 -1.344 1.00 0.28 C ATOM 0 H THR B 87 2.922 -0.744 -3.035 1.00 0.24 H new ATOM 0 HA THR B 87 4.281 1.604 -3.826 1.00 0.24 H new ATOM 0 HB THR B 87 4.609 -0.007 -1.254 1.00 0.25 H new ATOM 0 HG1 THR B 87 2.435 0.387 -1.518 1.00 0.32 H new ATOM 0 HG21 THR B 87 5.104 2.214 -0.272 1.00 0.28 H new ATOM 0 HG22 THR B 87 6.262 1.814 -1.562 1.00 0.28 H new ATOM 0 HG23 THR B 87 4.940 2.962 -1.879 1.00 0.28 H new ATOM 1059 N ILE B 88 6.270 -0.982 -3.251 1.00 0.23 N ATOM 1060 CA ILE B 88 7.654 -1.457 -3.525 1.00 0.29 C ATOM 1061 C ILE B 88 7.939 -1.331 -5.022 1.00 0.33 C ATOM 1062 O ILE B 88 8.960 -0.812 -5.431 1.00 0.40 O ATOM 1063 CB ILE B 88 7.783 -2.921 -3.102 1.00 0.33 C ATOM 1064 CG1 ILE B 88 7.736 -3.015 -1.574 1.00 0.34 C ATOM 1065 CG2 ILE B 88 9.112 -3.486 -3.605 1.00 0.40 C ATOM 1066 CD1 ILE B 88 7.823 -4.482 -1.151 1.00 0.41 C ATOM 0 H ILE B 88 5.656 -1.660 -2.800 1.00 0.23 H new ATOM 0 HA ILE B 88 8.368 -0.855 -2.963 1.00 0.29 H new ATOM 0 HB ILE B 88 6.961 -3.495 -3.530 1.00 0.33 H new ATOM 0 HG12 ILE B 88 8.560 -2.450 -1.139 1.00 0.34 H new ATOM 0 HG13 ILE B 88 6.813 -2.572 -1.200 1.00 0.34 H new ATOM 0 HG21 ILE B 88 9.202 -4.529 -3.302 1.00 0.40 H new ATOM 0 HG22 ILE B 88 9.147 -3.419 -4.692 1.00 0.40 H new ATOM 0 HG23 ILE B 88 9.936 -2.913 -3.179 1.00 0.40 H new ATOM 0 HD11 ILE B 88 7.790 -4.550 -0.064 1.00 0.41 H new ATOM 0 HD12 ILE B 88 6.984 -5.033 -1.575 1.00 0.41 H new ATOM 0 HD13 ILE B 88 8.758 -4.910 -1.513 1.00 0.41 H new ATOM 1078 N LEU B 89 7.032 -1.789 -5.844 1.00 0.33 N ATOM 1079 CA LEU B 89 7.233 -1.682 -7.313 1.00 0.41 C ATOM 1080 C LEU B 89 7.434 -0.203 -7.673 1.00 0.44 C ATOM 1081 O LEU B 89 8.336 0.154 -8.403 1.00 0.51 O ATOM 1082 CB LEU B 89 6.007 -2.287 -8.033 1.00 0.44 C ATOM 1083 CG LEU B 89 5.447 -1.328 -9.090 1.00 0.76 C ATOM 1084 CD1 LEU B 89 6.463 -1.162 -10.222 1.00 1.14 C ATOM 1085 CD2 LEU B 89 4.144 -1.896 -9.655 1.00 1.06 C ATOM 0 H LEU B 89 6.160 -2.233 -5.558 1.00 0.33 H new ATOM 0 HA LEU B 89 8.116 -2.235 -7.632 1.00 0.41 H new ATOM 0 HB2 LEU B 89 6.289 -3.227 -8.506 1.00 0.44 H new ATOM 0 HB3 LEU B 89 5.232 -2.518 -7.302 1.00 0.44 H new ATOM 0 HG LEU B 89 5.253 -0.358 -8.632 1.00 0.76 H new ATOM 0 HD11 LEU B 89 6.063 -0.480 -10.973 1.00 1.14 H new ATOM 0 HD12 LEU B 89 7.392 -0.756 -9.821 1.00 1.14 H new ATOM 0 HD13 LEU B 89 6.659 -2.131 -10.680 1.00 1.14 H new ATOM 0 HD21 LEU B 89 3.746 -1.214 -10.407 1.00 1.06 H new ATOM 0 HD22 LEU B 89 4.338 -2.866 -10.112 1.00 1.06 H new ATOM 0 HD23 LEU B 89 3.419 -2.012 -8.850 1.00 1.06 H new ATOM 1097 N LEU B 90 6.594 0.653 -7.157 1.00 0.40 N ATOM 1098 CA LEU B 90 6.727 2.109 -7.457 1.00 0.47 C ATOM 1099 C LEU B 90 8.121 2.587 -7.050 1.00 0.51 C ATOM 1100 O LEU B 90 8.790 3.276 -7.793 1.00 0.60 O ATOM 1101 CB LEU B 90 5.666 2.894 -6.677 1.00 0.47 C ATOM 1102 CG LEU B 90 5.696 4.368 -7.096 1.00 1.14 C ATOM 1103 CD1 LEU B 90 6.918 5.054 -6.482 1.00 2.02 C ATOM 1104 CD2 LEU B 90 5.771 4.467 -8.622 1.00 1.67 C ATOM 0 H LEU B 90 5.820 0.407 -6.540 1.00 0.40 H new ATOM 0 HA LEU B 90 6.584 2.274 -8.525 1.00 0.47 H new ATOM 0 HB2 LEU B 90 4.678 2.473 -6.865 1.00 0.47 H new ATOM 0 HB3 LEU B 90 5.851 2.807 -5.606 1.00 0.47 H new ATOM 0 HG LEU B 90 4.789 4.859 -6.743 1.00 1.14 H new ATOM 0 HD11 LEU B 90 6.936 6.102 -6.782 1.00 2.02 H new ATOM 0 HD12 LEU B 90 6.864 4.989 -5.395 1.00 2.02 H new ATOM 0 HD13 LEU B 90 7.825 4.561 -6.831 1.00 2.02 H new ATOM 0 HD21 LEU B 90 5.792 5.516 -8.918 1.00 1.67 H new ATOM 0 HD22 LEU B 90 6.676 3.972 -8.975 1.00 1.67 H new ATOM 0 HD23 LEU B 90 4.898 3.984 -9.061 1.00 1.67 H new