USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 291 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 81 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 87 THR OG1 : rot -66:sc= -2.7! USER MOD Single : A 92 SER OG : rot -60:sc= -0.0184 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : B 81 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 87 THR OG1 : rot 67:sc= -2.56! USER MOD ----------------------------------------------------------------- ATOM 207 N LEU A 75 -13.805 -2.184 2.588 1.00 0.72 N ATOM 208 CA LEU A 75 -12.774 -2.481 3.626 1.00 0.69 C ATOM 209 C LEU A 75 -11.490 -2.961 2.950 1.00 0.58 C ATOM 210 O LEU A 75 -10.410 -2.509 3.266 1.00 0.50 O ATOM 211 CB LEU A 75 -13.287 -3.568 4.576 1.00 0.82 C ATOM 212 CG LEU A 75 -12.673 -3.370 5.965 1.00 0.88 C ATOM 213 CD1 LEU A 75 -12.914 -4.620 6.818 1.00 0.87 C ATOM 214 CD2 LEU A 75 -11.166 -3.132 5.830 1.00 1.02 C ATOM 0 HA LEU A 75 -12.570 -1.574 4.195 1.00 0.69 H new ATOM 0 HB2 LEU A 75 -14.374 -3.526 4.639 1.00 0.82 H new ATOM 0 HB3 LEU A 75 -13.028 -4.554 4.190 1.00 0.82 H new ATOM 0 HG LEU A 75 -13.138 -2.508 6.444 1.00 0.88 H new ATOM 0 HD11 LEU A 75 -12.476 -4.476 7.806 1.00 0.87 H new ATOM 0 HD12 LEU A 75 -13.986 -4.791 6.918 1.00 0.87 H new ATOM 0 HD13 LEU A 75 -12.452 -5.483 6.338 1.00 0.87 H new ATOM 0 HD21 LEU A 75 -10.730 -2.991 6.819 1.00 1.02 H new ATOM 0 HD22 LEU A 75 -10.703 -3.994 5.349 1.00 1.02 H new ATOM 0 HD23 LEU A 75 -10.991 -2.242 5.226 1.00 1.02 H new ATOM 226 N ILE A 76 -11.593 -3.872 2.021 1.00 0.62 N ATOM 227 CA ILE A 76 -10.364 -4.361 1.340 1.00 0.57 C ATOM 228 C ILE A 76 -9.642 -3.167 0.719 1.00 0.45 C ATOM 229 O ILE A 76 -8.452 -2.993 0.892 1.00 0.38 O ATOM 230 CB ILE A 76 -10.753 -5.365 0.253 1.00 0.69 C ATOM 231 CG1 ILE A 76 -11.529 -6.514 0.895 1.00 0.91 C ATOM 232 CG2 ILE A 76 -9.492 -5.914 -0.416 1.00 0.76 C ATOM 233 CD1 ILE A 76 -12.250 -7.312 -0.189 1.00 1.10 C ATOM 0 H ILE A 76 -12.467 -4.295 1.707 1.00 0.62 H new ATOM 0 HA ILE A 76 -9.705 -4.854 2.055 1.00 0.57 H new ATOM 0 HB ILE A 76 -11.371 -4.873 -0.498 1.00 0.69 H new ATOM 0 HG12 ILE A 76 -10.849 -7.163 1.447 1.00 0.91 H new ATOM 0 HG13 ILE A 76 -12.250 -6.123 1.613 1.00 0.91 H new ATOM 0 HG21 ILE A 76 -9.772 -6.629 -1.190 1.00 0.76 H new ATOM 0 HG22 ILE A 76 -8.932 -5.094 -0.865 1.00 0.76 H new ATOM 0 HG23 ILE A 76 -8.872 -6.411 0.330 1.00 0.76 H new ATOM 0 HD11 ILE A 76 -12.803 -8.131 0.270 1.00 1.10 H new ATOM 0 HD12 ILE A 76 -12.942 -6.660 -0.721 1.00 1.10 H new ATOM 0 HD13 ILE A 76 -11.520 -7.715 -0.890 1.00 1.10 H new ATOM 245 N ILE A 77 -10.354 -2.323 0.023 1.00 0.44 N ATOM 246 CA ILE A 77 -9.702 -1.126 -0.571 1.00 0.36 C ATOM 247 C ILE A 77 -9.049 -0.317 0.550 1.00 0.28 C ATOM 248 O ILE A 77 -7.907 0.091 0.460 1.00 0.25 O ATOM 249 CB ILE A 77 -10.750 -0.262 -1.273 1.00 0.39 C ATOM 250 CG1 ILE A 77 -11.275 -0.994 -2.511 1.00 1.21 C ATOM 251 CG2 ILE A 77 -10.117 1.064 -1.698 1.00 1.18 C ATOM 252 CD1 ILE A 77 -12.488 -0.246 -3.068 1.00 1.58 C ATOM 0 H ILE A 77 -11.354 -2.411 -0.158 1.00 0.44 H new ATOM 0 HA ILE A 77 -8.951 -1.438 -1.297 1.00 0.36 H new ATOM 0 HB ILE A 77 -11.576 -0.070 -0.588 1.00 0.39 H new ATOM 0 HG12 ILE A 77 -10.494 -1.057 -3.268 1.00 1.21 H new ATOM 0 HG13 ILE A 77 -11.552 -2.016 -2.253 1.00 1.21 H new ATOM 0 HG21 ILE A 77 -10.864 1.680 -2.198 1.00 1.18 H new ATOM 0 HG22 ILE A 77 -9.745 1.588 -0.818 1.00 1.18 H new ATOM 0 HG23 ILE A 77 -9.290 0.870 -2.381 1.00 1.18 H new ATOM 0 HD11 ILE A 77 -12.863 -0.766 -3.950 1.00 1.58 H new ATOM 0 HD12 ILE A 77 -13.270 -0.206 -2.310 1.00 1.58 H new ATOM 0 HD13 ILE A 77 -12.196 0.768 -3.342 1.00 1.58 H new ATOM 264 N PHE A 78 -9.775 -0.087 1.613 1.00 0.31 N ATOM 265 CA PHE A 78 -9.215 0.691 2.754 1.00 0.32 C ATOM 266 C PHE A 78 -7.945 0.012 3.266 1.00 0.30 C ATOM 267 O PHE A 78 -6.932 0.648 3.478 1.00 0.30 O ATOM 268 CB PHE A 78 -10.247 0.757 3.883 1.00 0.41 C ATOM 269 CG PHE A 78 -11.520 1.390 3.370 1.00 0.80 C ATOM 270 CD1 PHE A 78 -11.470 2.308 2.314 1.00 1.52 C ATOM 271 CD2 PHE A 78 -12.749 1.057 3.950 1.00 1.66 C ATOM 272 CE1 PHE A 78 -12.650 2.893 1.839 1.00 1.97 C ATOM 273 CE2 PHE A 78 -13.929 1.641 3.475 1.00 2.09 C ATOM 274 CZ PHE A 78 -13.879 2.559 2.418 1.00 1.95 C ATOM 0 H PHE A 78 -10.735 -0.407 1.739 1.00 0.31 H new ATOM 0 HA PHE A 78 -8.976 1.700 2.419 1.00 0.32 H new ATOM 0 HB2 PHE A 78 -10.453 -0.245 4.260 1.00 0.41 H new ATOM 0 HB3 PHE A 78 -9.852 1.336 4.717 1.00 0.41 H new ATOM 0 HD1 PHE A 78 -10.521 2.565 1.866 1.00 1.52 H new ATOM 0 HD2 PHE A 78 -12.787 0.349 4.765 1.00 1.66 H new ATOM 0 HE1 PHE A 78 -12.611 3.602 1.025 1.00 1.97 H new ATOM 0 HE2 PHE A 78 -14.877 1.384 3.923 1.00 2.09 H new ATOM 0 HZ PHE A 78 -14.789 3.009 2.050 1.00 1.95 H new ATOM 284 N GLY A 79 -7.989 -1.278 3.467 1.00 0.31 N ATOM 285 CA GLY A 79 -6.781 -1.988 3.965 1.00 0.32 C ATOM 286 C GLY A 79 -5.622 -1.744 3.003 1.00 0.26 C ATOM 287 O GLY A 79 -4.522 -1.427 3.410 1.00 0.26 O ATOM 0 H GLY A 79 -8.807 -1.867 3.308 1.00 0.31 H new ATOM 0 HA2 GLY A 79 -6.522 -1.633 4.963 1.00 0.32 H new ATOM 0 HA3 GLY A 79 -6.981 -3.056 4.048 1.00 0.32 H new ATOM 291 N VAL A 80 -5.855 -1.894 1.728 1.00 0.23 N ATOM 292 CA VAL A 80 -4.759 -1.675 0.750 1.00 0.22 C ATOM 293 C VAL A 80 -4.194 -0.260 0.906 1.00 0.21 C ATOM 294 O VAL A 80 -2.995 -0.073 0.990 1.00 0.22 O ATOM 295 CB VAL A 80 -5.299 -1.882 -0.666 1.00 0.24 C ATOM 296 CG1 VAL A 80 -4.207 -1.551 -1.685 1.00 0.28 C ATOM 297 CG2 VAL A 80 -5.728 -3.348 -0.837 1.00 0.28 C ATOM 0 H VAL A 80 -6.754 -2.158 1.325 1.00 0.23 H new ATOM 0 HA VAL A 80 -3.956 -2.388 0.934 1.00 0.22 H new ATOM 0 HB VAL A 80 -6.155 -1.227 -0.827 1.00 0.24 H new ATOM 0 HG11 VAL A 80 -4.593 -1.699 -2.693 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -3.899 -0.513 -1.563 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -3.350 -2.205 -1.525 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -6.113 -3.499 -1.845 1.00 0.28 H new ATOM 0 HG22 VAL A 80 -4.869 -4.000 -0.675 1.00 0.28 H new ATOM 0 HG23 VAL A 80 -6.506 -3.586 -0.112 1.00 0.28 H new ATOM 307 N MET A 81 -5.035 0.738 0.970 1.00 0.22 N ATOM 308 CA MET A 81 -4.511 2.122 1.148 1.00 0.25 C ATOM 309 C MET A 81 -3.680 2.175 2.432 1.00 0.27 C ATOM 310 O MET A 81 -2.570 2.676 2.458 1.00 0.28 O ATOM 311 CB MET A 81 -5.681 3.103 1.255 1.00 0.29 C ATOM 312 CG MET A 81 -6.353 3.251 -0.112 1.00 0.36 C ATOM 313 SD MET A 81 -5.714 4.727 -0.942 1.00 1.07 S ATOM 314 CE MET A 81 -7.310 5.530 -1.232 1.00 1.70 C ATOM 0 H MET A 81 -6.050 0.656 0.908 1.00 0.22 H new ATOM 0 HA MET A 81 -3.891 2.396 0.294 1.00 0.25 H new ATOM 0 HB2 MET A 81 -6.403 2.745 1.989 1.00 0.29 H new ATOM 0 HB3 MET A 81 -5.325 4.073 1.604 1.00 0.29 H new ATOM 0 HG2 MET A 81 -6.162 2.367 -0.721 1.00 0.36 H new ATOM 0 HG3 MET A 81 -7.434 3.328 0.008 1.00 0.36 H new ATOM 0 HE1 MET A 81 -7.152 6.479 -1.745 1.00 1.70 H new ATOM 0 HE2 MET A 81 -7.936 4.884 -1.848 1.00 1.70 H new ATOM 0 HE3 MET A 81 -7.805 5.711 -0.278 1.00 1.70 H new ATOM 324 N ALA A 82 -4.218 1.645 3.499 1.00 0.28 N ATOM 325 CA ALA A 82 -3.484 1.636 4.793 1.00 0.32 C ATOM 326 C ALA A 82 -2.140 0.919 4.625 1.00 0.30 C ATOM 327 O ALA A 82 -1.117 1.390 5.083 1.00 0.30 O ATOM 328 CB ALA A 82 -4.328 0.949 5.876 1.00 0.37 C ATOM 0 H ALA A 82 -5.143 1.215 3.527 1.00 0.28 H new ATOM 0 HA ALA A 82 -3.296 2.664 5.103 1.00 0.32 H new ATOM 0 HB1 ALA A 82 -3.780 0.949 6.818 1.00 0.37 H new ATOM 0 HB2 ALA A 82 -5.267 1.488 6.002 1.00 0.37 H new ATOM 0 HB3 ALA A 82 -4.537 -0.078 5.577 1.00 0.37 H new ATOM 334 N GLY A 83 -2.129 -0.227 3.988 1.00 0.28 N ATOM 335 CA GLY A 83 -0.849 -0.967 3.819 1.00 0.27 C ATOM 336 C GLY A 83 0.173 -0.080 3.113 1.00 0.23 C ATOM 337 O GLY A 83 1.308 0.020 3.535 1.00 0.23 O ATOM 0 H GLY A 83 -2.949 -0.677 3.581 1.00 0.28 H new ATOM 0 HA2 GLY A 83 -0.466 -1.275 4.792 1.00 0.27 H new ATOM 0 HA3 GLY A 83 -1.017 -1.875 3.240 1.00 0.27 H new ATOM 341 N VAL A 84 -0.205 0.566 2.043 1.00 0.21 N ATOM 342 CA VAL A 84 0.779 1.434 1.340 1.00 0.19 C ATOM 343 C VAL A 84 1.319 2.479 2.320 1.00 0.20 C ATOM 344 O VAL A 84 2.513 2.682 2.425 1.00 0.19 O ATOM 345 CB VAL A 84 0.094 2.142 0.171 1.00 0.22 C ATOM 346 CG1 VAL A 84 1.080 3.105 -0.492 1.00 0.28 C ATOM 347 CG2 VAL A 84 -0.369 1.101 -0.851 1.00 0.27 C ATOM 0 H VAL A 84 -1.138 0.531 1.631 1.00 0.21 H new ATOM 0 HA VAL A 84 1.600 0.824 0.963 1.00 0.19 H new ATOM 0 HB VAL A 84 -0.767 2.701 0.538 1.00 0.22 H new ATOM 0 HG11 VAL A 84 0.591 3.610 -1.325 1.00 0.28 H new ATOM 0 HG12 VAL A 84 1.411 3.845 0.236 1.00 0.28 H new ATOM 0 HG13 VAL A 84 1.941 2.548 -0.860 1.00 0.28 H new ATOM 0 HG21 VAL A 84 -0.858 1.603 -1.686 1.00 0.27 H new ATOM 0 HG22 VAL A 84 0.492 0.543 -1.217 1.00 0.27 H new ATOM 0 HG23 VAL A 84 -1.072 0.415 -0.378 1.00 0.27 H new ATOM 357 N ILE A 85 0.455 3.139 3.048 1.00 0.23 N ATOM 358 CA ILE A 85 0.942 4.155 4.024 1.00 0.27 C ATOM 359 C ILE A 85 1.908 3.495 5.016 1.00 0.27 C ATOM 360 O ILE A 85 2.983 3.996 5.284 1.00 0.28 O ATOM 361 CB ILE A 85 -0.251 4.739 4.786 1.00 0.33 C ATOM 362 CG1 ILE A 85 -1.045 5.665 3.861 1.00 0.67 C ATOM 363 CG2 ILE A 85 0.249 5.536 5.992 1.00 0.75 C ATOM 364 CD1 ILE A 85 -2.537 5.552 4.182 1.00 1.20 C ATOM 0 H ILE A 85 -0.557 3.019 3.009 1.00 0.23 H new ATOM 0 HA ILE A 85 1.461 4.951 3.490 1.00 0.27 H new ATOM 0 HB ILE A 85 -0.892 3.926 5.128 1.00 0.33 H new ATOM 0 HG12 ILE A 85 -0.712 6.695 3.988 1.00 0.67 H new ATOM 0 HG13 ILE A 85 -0.865 5.398 2.820 1.00 0.67 H new ATOM 0 HG21 ILE A 85 -0.602 5.950 6.532 1.00 0.75 H new ATOM 0 HG22 ILE A 85 0.814 4.879 6.653 1.00 0.75 H new ATOM 0 HG23 ILE A 85 0.892 6.347 5.651 1.00 0.75 H new ATOM 0 HD11 ILE A 85 -3.102 6.212 3.523 1.00 1.20 H new ATOM 0 HD12 ILE A 85 -2.864 4.523 4.033 1.00 1.20 H new ATOM 0 HD13 ILE A 85 -2.709 5.841 5.219 1.00 1.20 H new ATOM 376 N GLY A 86 1.527 2.368 5.561 1.00 0.29 N ATOM 377 CA GLY A 86 2.411 1.665 6.533 1.00 0.33 C ATOM 378 C GLY A 86 3.762 1.359 5.888 1.00 0.30 C ATOM 379 O GLY A 86 4.806 1.593 6.467 1.00 0.33 O ATOM 0 H GLY A 86 0.638 1.905 5.373 1.00 0.29 H new ATOM 0 HA2 GLY A 86 2.554 2.283 7.419 1.00 0.33 H new ATOM 0 HA3 GLY A 86 1.939 0.740 6.863 1.00 0.33 H new ATOM 383 N THR A 87 3.753 0.827 4.697 1.00 0.25 N ATOM 384 CA THR A 87 5.039 0.494 4.023 1.00 0.25 C ATOM 385 C THR A 87 5.907 1.746 3.915 1.00 0.26 C ATOM 386 O THR A 87 7.082 1.725 4.221 1.00 0.32 O ATOM 387 CB THR A 87 4.753 -0.047 2.620 1.00 0.24 C ATOM 388 OG1 THR A 87 4.077 -1.293 2.723 1.00 0.34 O ATOM 389 CG2 THR A 87 6.070 -0.239 1.865 1.00 0.31 C ATOM 0 H THR A 87 2.912 0.609 4.162 1.00 0.25 H new ATOM 0 HA THR A 87 5.566 -0.260 4.608 1.00 0.25 H new ATOM 0 HB THR A 87 4.128 0.662 2.078 1.00 0.24 H new ATOM 0 HG1 THR A 87 4.675 -1.958 3.124 1.00 0.34 H new ATOM 0 HG21 THR A 87 5.864 -0.624 0.866 1.00 0.31 H new ATOM 0 HG22 THR A 87 6.587 0.717 1.786 1.00 0.31 H new ATOM 0 HG23 THR A 87 6.699 -0.947 2.405 1.00 0.31 H new ATOM 397 N ILE A 88 5.344 2.838 3.476 1.00 0.24 N ATOM 398 CA ILE A 88 6.153 4.080 3.346 1.00 0.33 C ATOM 399 C ILE A 88 6.769 4.442 4.700 1.00 0.39 C ATOM 400 O ILE A 88 7.946 4.732 4.794 1.00 0.47 O ATOM 401 CB ILE A 88 5.255 5.226 2.871 1.00 0.37 C ATOM 402 CG1 ILE A 88 4.914 5.023 1.393 1.00 0.39 C ATOM 403 CG2 ILE A 88 5.988 6.559 3.042 1.00 0.47 C ATOM 404 CD1 ILE A 88 4.165 6.250 0.871 1.00 0.49 C ATOM 0 H ILE A 88 4.365 2.923 3.203 1.00 0.24 H new ATOM 0 HA ILE A 88 6.950 3.916 2.621 1.00 0.33 H new ATOM 0 HB ILE A 88 4.339 5.237 3.462 1.00 0.37 H new ATOM 0 HG12 ILE A 88 5.826 4.867 0.816 1.00 0.39 H new ATOM 0 HG13 ILE A 88 4.302 4.130 1.269 1.00 0.39 H new ATOM 0 HG21 ILE A 88 5.347 7.373 2.703 1.00 0.47 H new ATOM 0 HG22 ILE A 88 6.236 6.706 4.093 1.00 0.47 H new ATOM 0 HG23 ILE A 88 6.904 6.549 2.451 1.00 0.47 H new ATOM 0 HD11 ILE A 88 3.921 6.107 -0.182 1.00 0.49 H new ATOM 0 HD12 ILE A 88 3.246 6.385 1.441 1.00 0.49 H new ATOM 0 HD13 ILE A 88 4.793 7.134 0.981 1.00 0.49 H new ATOM 416 N LEU A 89 5.992 4.429 5.751 1.00 0.39 N ATOM 417 CA LEU A 89 6.558 4.775 7.084 1.00 0.49 C ATOM 418 C LEU A 89 7.723 3.824 7.401 1.00 0.53 C ATOM 419 O LEU A 89 8.792 4.247 7.798 1.00 0.62 O ATOM 420 CB LEU A 89 5.437 4.682 8.144 1.00 0.53 C ATOM 421 CG LEU A 89 5.835 3.769 9.311 1.00 0.59 C ATOM 422 CD1 LEU A 89 6.963 4.422 10.112 1.00 0.68 C ATOM 423 CD2 LEU A 89 4.624 3.552 10.221 1.00 0.65 C ATOM 0 H LEU A 89 4.999 4.196 5.743 1.00 0.39 H new ATOM 0 HA LEU A 89 6.946 5.793 7.088 1.00 0.49 H new ATOM 0 HB2 LEU A 89 5.210 5.679 8.522 1.00 0.53 H new ATOM 0 HB3 LEU A 89 4.527 4.303 7.679 1.00 0.53 H new ATOM 0 HG LEU A 89 6.177 2.810 8.921 1.00 0.59 H new ATOM 0 HD11 LEU A 89 7.244 3.772 10.941 1.00 0.68 H new ATOM 0 HD12 LEU A 89 7.826 4.579 9.464 1.00 0.68 H new ATOM 0 HD13 LEU A 89 6.624 5.381 10.503 1.00 0.68 H new ATOM 0 HD21 LEU A 89 4.904 2.903 11.051 1.00 0.65 H new ATOM 0 HD22 LEU A 89 4.284 4.512 10.609 1.00 0.65 H new ATOM 0 HD23 LEU A 89 3.820 3.086 9.652 1.00 0.65 H new ATOM 435 N LEU A 90 7.527 2.544 7.219 1.00 0.49 N ATOM 436 CA LEU A 90 8.629 1.577 7.501 1.00 0.57 C ATOM 437 C LEU A 90 9.848 1.938 6.651 1.00 0.60 C ATOM 438 O LEU A 90 10.962 2.004 7.132 1.00 0.71 O ATOM 439 CB LEU A 90 8.169 0.157 7.157 1.00 0.56 C ATOM 440 CG LEU A 90 9.267 -0.840 7.535 1.00 1.24 C ATOM 441 CD1 LEU A 90 8.668 -1.966 8.380 1.00 1.76 C ATOM 442 CD2 LEU A 90 9.881 -1.431 6.263 1.00 1.92 C ATOM 0 H LEU A 90 6.656 2.128 6.889 1.00 0.49 H new ATOM 0 HA LEU A 90 8.892 1.624 8.558 1.00 0.57 H new ATOM 0 HB2 LEU A 90 7.249 -0.078 7.692 1.00 0.56 H new ATOM 0 HB3 LEU A 90 7.946 0.083 6.093 1.00 0.56 H new ATOM 0 HG LEU A 90 10.039 -0.327 8.108 1.00 1.24 H new ATOM 0 HD11 LEU A 90 9.451 -2.675 8.649 1.00 1.76 H new ATOM 0 HD12 LEU A 90 8.231 -1.548 9.287 1.00 1.76 H new ATOM 0 HD13 LEU A 90 7.895 -2.479 7.808 1.00 1.76 H new ATOM 0 HD21 LEU A 90 10.663 -2.141 6.532 1.00 1.92 H new ATOM 0 HD22 LEU A 90 9.108 -1.943 5.690 1.00 1.92 H new ATOM 0 HD23 LEU A 90 10.310 -0.631 5.660 1.00 1.92 H new ATOM 454 N ILE A 91 9.636 2.172 5.385 1.00 0.55 N ATOM 455 CA ILE A 91 10.766 2.533 4.485 1.00 0.65 C ATOM 456 C ILE A 91 11.474 3.776 5.012 1.00 0.75 C ATOM 457 O ILE A 91 12.684 3.826 5.084 1.00 0.87 O ATOM 458 CB ILE A 91 10.230 2.803 3.079 1.00 0.63 C ATOM 459 CG1 ILE A 91 9.788 1.483 2.443 1.00 0.58 C ATOM 460 CG2 ILE A 91 11.329 3.437 2.224 1.00 0.75 C ATOM 461 CD1 ILE A 91 8.978 1.769 1.178 1.00 0.66 C ATOM 0 H ILE A 91 8.723 2.128 4.933 1.00 0.55 H new ATOM 0 HA ILE A 91 11.477 1.707 4.452 1.00 0.65 H new ATOM 0 HB ILE A 91 9.380 3.483 3.139 1.00 0.63 H new ATOM 0 HG12 ILE A 91 10.659 0.875 2.199 1.00 0.58 H new ATOM 0 HG13 ILE A 91 9.188 0.910 3.150 1.00 0.58 H new ATOM 0 HG21 ILE A 91 10.945 3.629 1.222 1.00 0.75 H new ATOM 0 HG22 ILE A 91 11.646 4.376 2.677 1.00 0.75 H new ATOM 0 HG23 ILE A 91 12.180 2.758 2.163 1.00 0.75 H new ATOM 0 HD11 ILE A 91 8.664 0.828 0.726 1.00 0.66 H new ATOM 0 HD12 ILE A 91 8.098 2.359 1.435 1.00 0.66 H new ATOM 0 HD13 ILE A 91 9.593 2.324 0.470 1.00 0.66 H new ATOM 473 N SER A 92 10.738 4.790 5.372 1.00 0.73 N ATOM 474 CA SER A 92 11.399 6.020 5.875 1.00 0.87 C ATOM 475 C SER A 92 12.280 5.663 7.071 1.00 0.94 C ATOM 476 O SER A 92 13.429 6.053 7.139 1.00 1.07 O ATOM 477 CB SER A 92 10.335 7.029 6.306 1.00 0.86 C ATOM 478 OG SER A 92 9.047 6.451 6.146 1.00 1.29 O ATOM 0 H SER A 92 9.719 4.819 5.340 1.00 0.73 H new ATOM 0 HA SER A 92 12.012 6.457 5.087 1.00 0.87 H new ATOM 0 HB2 SER A 92 10.490 7.317 7.346 1.00 0.86 H new ATOM 0 HB3 SER A 92 10.415 7.937 5.709 1.00 0.86 H new ATOM 0 HG SER A 92 8.910 6.212 5.205 1.00 1.29 H new ATOM 484 N TYR A 93 11.767 4.914 8.010 1.00 0.89 N ATOM 485 CA TYR A 93 12.611 4.538 9.177 1.00 1.00 C ATOM 486 C TYR A 93 13.864 3.805 8.688 1.00 1.05 C ATOM 487 O TYR A 93 14.969 4.112 9.088 1.00 1.18 O ATOM 488 CB TYR A 93 11.819 3.623 10.115 1.00 0.96 C ATOM 489 CG TYR A 93 12.581 3.450 11.407 1.00 1.27 C ATOM 490 CD1 TYR A 93 12.452 4.399 12.427 1.00 2.13 C ATOM 491 CD2 TYR A 93 13.418 2.341 11.586 1.00 1.62 C ATOM 492 CE1 TYR A 93 13.159 4.241 13.626 1.00 2.53 C ATOM 493 CE2 TYR A 93 14.124 2.182 12.784 1.00 1.95 C ATOM 494 CZ TYR A 93 13.995 3.133 13.804 1.00 2.15 C ATOM 495 OH TYR A 93 14.691 2.976 14.985 1.00 2.64 O ATOM 0 H TYR A 93 10.814 4.551 8.020 1.00 0.89 H new ATOM 0 HA TYR A 93 12.903 5.440 9.715 1.00 1.00 H new ATOM 0 HB2 TYR A 93 10.836 4.050 10.314 1.00 0.96 H new ATOM 0 HB3 TYR A 93 11.656 2.654 9.644 1.00 0.96 H new ATOM 0 HD1 TYR A 93 11.807 5.254 12.290 1.00 2.13 H new ATOM 0 HD2 TYR A 93 13.519 1.608 10.799 1.00 1.62 H new ATOM 0 HE1 TYR A 93 13.059 4.974 14.413 1.00 2.53 H new ATOM 0 HE2 TYR A 93 14.768 1.326 12.922 1.00 1.95 H new ATOM 0 HH TYR A 93 15.223 2.154 14.944 1.00 2.64 H new ATOM 505 N GLY A 94 13.700 2.839 7.819 1.00 0.97 N ATOM 506 CA GLY A 94 14.883 2.093 7.303 1.00 1.05 C ATOM 507 C GLY A 94 15.861 3.063 6.645 1.00 1.16 C ATOM 508 O GLY A 94 17.051 3.032 6.896 1.00 1.29 O ATOM 0 H GLY A 94 12.800 2.537 7.447 1.00 0.97 H new ATOM 0 HA2 GLY A 94 15.375 1.564 8.119 1.00 1.05 H new ATOM 0 HA3 GLY A 94 14.563 1.340 6.582 1.00 1.05 H new ATOM 512 N ILE A 95 15.367 3.928 5.801 1.00 1.14 N ATOM 513 CA ILE A 95 16.266 4.905 5.121 1.00 1.29 C ATOM 514 C ILE A 95 17.013 5.726 6.177 1.00 1.41 C ATOM 515 O ILE A 95 18.212 5.905 6.102 1.00 1.55 O ATOM 516 CB ILE A 95 15.430 5.825 4.209 1.00 1.28 C ATOM 517 CG1 ILE A 95 15.261 5.169 2.830 1.00 1.74 C ATOM 518 CG2 ILE A 95 16.132 7.176 4.026 1.00 1.77 C ATOM 519 CD1 ILE A 95 14.989 3.670 2.987 1.00 2.19 C ATOM 0 H ILE A 95 14.380 4.001 5.553 1.00 1.14 H new ATOM 0 HA ILE A 95 16.995 4.375 4.507 1.00 1.29 H new ATOM 0 HB ILE A 95 14.457 5.981 4.674 1.00 1.28 H new ATOM 0 HG12 ILE A 95 14.438 5.641 2.293 1.00 1.74 H new ATOM 0 HG13 ILE A 95 16.160 5.322 2.234 1.00 1.74 H new ATOM 0 HG21 ILE A 95 15.530 7.814 3.380 1.00 1.77 H new ATOM 0 HG22 ILE A 95 16.256 7.656 4.997 1.00 1.77 H new ATOM 0 HG23 ILE A 95 17.110 7.019 3.571 1.00 1.77 H new ATOM 0 HD11 ILE A 95 14.871 3.217 2.003 1.00 2.19 H new ATOM 0 HD12 ILE A 95 15.825 3.201 3.505 1.00 2.19 H new ATOM 0 HD13 ILE A 95 14.077 3.524 3.565 1.00 2.19 H new ATOM 531 N ARG A 96 16.313 6.225 7.159 1.00 1.37 N ATOM 532 CA ARG A 96 16.981 7.034 8.216 1.00 1.51 C ATOM 533 C ARG A 96 18.092 6.208 8.864 1.00 1.58 C ATOM 534 O ARG A 96 19.199 6.672 9.049 1.00 1.73 O ATOM 535 CB ARG A 96 15.954 7.426 9.282 1.00 1.46 C ATOM 536 CG ARG A 96 14.951 8.416 8.686 1.00 1.73 C ATOM 537 CD ARG A 96 14.383 9.297 9.800 1.00 2.03 C ATOM 538 NE ARG A 96 13.170 8.651 10.377 1.00 2.00 N ATOM 539 CZ ARG A 96 12.699 9.055 11.525 1.00 2.45 C ATOM 540 NH1 ARG A 96 12.951 10.265 11.946 1.00 2.76 N ATOM 541 NH2 ARG A 96 11.974 8.249 12.253 1.00 3.14 N ATOM 0 H ARG A 96 15.306 6.107 7.274 1.00 1.37 H new ATOM 0 HA ARG A 96 17.407 7.933 7.770 1.00 1.51 H new ATOM 0 HB2 ARG A 96 15.434 6.539 9.644 1.00 1.46 H new ATOM 0 HB3 ARG A 96 16.457 7.873 10.139 1.00 1.46 H new ATOM 0 HG2 ARG A 96 15.438 9.034 7.931 1.00 1.73 H new ATOM 0 HG3 ARG A 96 14.145 7.878 8.186 1.00 1.73 H new ATOM 0 HD2 ARG A 96 15.132 9.447 10.577 1.00 2.03 H new ATOM 0 HD3 ARG A 96 14.131 10.282 9.406 1.00 2.03 H new ATOM 0 HE ARG A 96 12.708 7.893 9.875 1.00 2.00 H new ATOM 0 HH11 ARG A 96 13.516 10.895 11.377 1.00 2.76 H new ATOM 0 HH12 ARG A 96 12.582 10.580 12.843 1.00 2.76 H new ATOM 0 HH21 ARG A 96 11.776 7.304 11.924 1.00 3.14 H new ATOM 0 HH22 ARG A 96 11.606 8.564 13.150 1.00 3.14 H new ATOM 555 N ARG A 97 17.800 4.988 9.216 1.00 1.50 N ATOM 556 CA ARG A 97 18.837 4.130 9.860 1.00 1.59 C ATOM 557 C ARG A 97 20.062 4.014 8.950 1.00 1.69 C ATOM 558 O ARG A 97 21.186 4.162 9.388 1.00 1.84 O ATOM 559 CB ARG A 97 18.267 2.733 10.128 1.00 1.50 C ATOM 560 CG ARG A 97 17.687 2.678 11.544 1.00 1.77 C ATOM 561 CD ARG A 97 18.057 1.344 12.196 1.00 2.23 C ATOM 562 NE ARG A 97 19.082 1.570 13.254 1.00 2.70 N ATOM 563 CZ ARG A 97 20.007 2.477 13.090 1.00 3.07 C ATOM 564 NH1 ARG A 97 21.058 2.214 12.361 1.00 3.58 N ATOM 565 NH2 ARG A 97 19.881 3.648 13.653 1.00 3.56 N ATOM 0 H ARG A 97 16.890 4.546 9.087 1.00 1.50 H new ATOM 0 HA ARG A 97 19.133 4.587 10.804 1.00 1.59 H new ATOM 0 HB2 ARG A 97 17.493 2.499 9.398 1.00 1.50 H new ATOM 0 HB3 ARG A 97 19.049 1.982 10.015 1.00 1.50 H new ATOM 0 HG2 ARG A 97 18.074 3.505 12.139 1.00 1.77 H new ATOM 0 HG3 ARG A 97 16.603 2.790 11.509 1.00 1.77 H new ATOM 0 HD2 ARG A 97 17.170 0.881 12.628 1.00 2.23 H new ATOM 0 HD3 ARG A 97 18.442 0.655 11.444 1.00 2.23 H new ATOM 0 HE ARG A 97 19.061 1.014 14.109 1.00 2.70 H new ATOM 0 HH11 ARG A 97 21.157 1.300 11.919 1.00 3.58 H new ATOM 0 HH12 ARG A 97 21.780 2.923 12.233 1.00 3.58 H new ATOM 0 HH21 ARG A 97 19.060 3.855 14.221 1.00 3.56 H new ATOM 0 HH22 ARG A 97 20.604 4.356 13.525 1.00 3.56 H new ATOM 946 N GLY B 79 -5.448 -7.884 -0.167 1.00 0.30 N ATOM 947 CA GLY B 79 -5.358 -6.587 -0.892 1.00 0.28 C ATOM 948 C GLY B 79 -4.223 -5.762 -0.295 1.00 0.22 C ATOM 949 O GLY B 79 -3.402 -5.211 -1.003 1.00 0.23 O ATOM 0 HA2 GLY B 79 -5.179 -6.761 -1.953 1.00 0.28 H new ATOM 0 HA3 GLY B 79 -6.300 -6.045 -0.812 1.00 0.28 H new ATOM 953 N VAL B 80 -4.169 -5.667 1.006 1.00 0.22 N ATOM 954 CA VAL B 80 -3.085 -4.875 1.641 1.00 0.23 C ATOM 955 C VAL B 80 -1.724 -5.419 1.203 1.00 0.22 C ATOM 956 O VAL B 80 -0.854 -4.674 0.798 1.00 0.23 O ATOM 957 CB VAL B 80 -3.227 -4.955 3.163 1.00 0.27 C ATOM 958 CG1 VAL B 80 -2.054 -4.230 3.825 1.00 0.33 C ATOM 959 CG2 VAL B 80 -4.545 -4.290 3.586 1.00 0.30 C ATOM 0 H VAL B 80 -4.827 -6.103 1.652 1.00 0.22 H new ATOM 0 HA VAL B 80 -3.159 -3.833 1.330 1.00 0.23 H new ATOM 0 HB VAL B 80 -3.228 -6.000 3.475 1.00 0.27 H new ATOM 0 HG11 VAL B 80 -2.156 -4.287 4.909 1.00 0.33 H new ATOM 0 HG12 VAL B 80 -1.118 -4.700 3.523 1.00 0.33 H new ATOM 0 HG13 VAL B 80 -2.051 -3.185 3.516 1.00 0.33 H new ATOM 0 HG21 VAL B 80 -4.649 -4.345 4.670 1.00 0.30 H new ATOM 0 HG22 VAL B 80 -4.542 -3.245 3.275 1.00 0.30 H new ATOM 0 HG23 VAL B 80 -5.381 -4.807 3.114 1.00 0.30 H new ATOM 969 N MET B 81 -1.531 -6.709 1.260 1.00 0.22 N ATOM 970 CA MET B 81 -0.223 -7.274 0.819 1.00 0.23 C ATOM 971 C MET B 81 0.031 -6.867 -0.634 1.00 0.24 C ATOM 972 O MET B 81 1.096 -6.397 -0.989 1.00 0.25 O ATOM 973 CB MET B 81 -0.261 -8.800 0.923 1.00 0.26 C ATOM 974 CG MET B 81 -0.519 -9.209 2.373 1.00 0.32 C ATOM 975 SD MET B 81 -1.410 -10.784 2.406 1.00 1.15 S ATOM 976 CE MET B 81 -0.572 -11.490 3.846 1.00 1.83 C ATOM 0 H MET B 81 -2.215 -7.390 1.589 1.00 0.22 H new ATOM 0 HA MET B 81 0.575 -6.891 1.455 1.00 0.23 H new ATOM 0 HB2 MET B 81 -1.043 -9.199 0.277 1.00 0.26 H new ATOM 0 HB3 MET B 81 0.683 -9.222 0.578 1.00 0.26 H new ATOM 0 HG2 MET B 81 0.425 -9.302 2.909 1.00 0.32 H new ATOM 0 HG3 MET B 81 -1.100 -8.439 2.881 1.00 0.32 H new ATOM 0 HE1 MET B 81 -0.974 -12.482 4.051 1.00 1.83 H new ATOM 0 HE2 MET B 81 0.496 -11.566 3.644 1.00 1.83 H new ATOM 0 HE3 MET B 81 -0.733 -10.848 4.712 1.00 1.83 H new ATOM 986 N ALA B 82 -0.955 -7.040 -1.477 1.00 0.25 N ATOM 987 CA ALA B 82 -0.799 -6.662 -2.908 1.00 0.27 C ATOM 988 C ALA B 82 -0.431 -5.178 -3.012 1.00 0.26 C ATOM 989 O ALA B 82 0.468 -4.805 -3.738 1.00 0.27 O ATOM 990 CB ALA B 82 -2.096 -6.952 -3.677 1.00 0.31 C ATOM 0 H ALA B 82 -1.865 -7.429 -1.231 1.00 0.25 H new ATOM 0 HA ALA B 82 0.001 -7.255 -3.351 1.00 0.27 H new ATOM 0 HB1 ALA B 82 -1.970 -6.671 -4.723 1.00 0.31 H new ATOM 0 HB2 ALA B 82 -2.328 -8.015 -3.612 1.00 0.31 H new ATOM 0 HB3 ALA B 82 -2.913 -6.376 -3.243 1.00 0.31 H new ATOM 996 N GLY B 83 -1.121 -4.325 -2.296 1.00 0.25 N ATOM 997 CA GLY B 83 -0.804 -2.873 -2.368 1.00 0.26 C ATOM 998 C GLY B 83 0.661 -2.650 -2.002 1.00 0.24 C ATOM 999 O GLY B 83 1.375 -1.932 -2.674 1.00 0.24 O ATOM 0 H GLY B 83 -1.886 -4.574 -1.669 1.00 0.25 H new ATOM 0 HA2 GLY B 83 -1.000 -2.497 -3.372 1.00 0.26 H new ATOM 0 HA3 GLY B 83 -1.448 -2.316 -1.688 1.00 0.26 H new ATOM 1003 N VAL B 84 1.117 -3.250 -0.937 1.00 0.22 N ATOM 1004 CA VAL B 84 2.536 -3.055 -0.535 1.00 0.21 C ATOM 1005 C VAL B 84 3.461 -3.462 -1.686 1.00 0.21 C ATOM 1006 O VAL B 84 4.373 -2.742 -2.038 1.00 0.21 O ATOM 1007 CB VAL B 84 2.842 -3.917 0.690 1.00 0.23 C ATOM 1008 CG1 VAL B 84 4.322 -3.788 1.050 1.00 0.28 C ATOM 1009 CG2 VAL B 84 1.988 -3.444 1.868 1.00 0.31 C ATOM 0 H VAL B 84 0.571 -3.863 -0.332 1.00 0.22 H new ATOM 0 HA VAL B 84 2.700 -2.005 -0.294 1.00 0.21 H new ATOM 0 HB VAL B 84 2.614 -4.959 0.468 1.00 0.23 H new ATOM 0 HG11 VAL B 84 4.539 -4.403 1.923 1.00 0.28 H new ATOM 0 HG12 VAL B 84 4.931 -4.123 0.210 1.00 0.28 H new ATOM 0 HG13 VAL B 84 4.553 -2.746 1.273 1.00 0.28 H new ATOM 0 HG21 VAL B 84 2.204 -4.057 2.743 1.00 0.31 H new ATOM 0 HG22 VAL B 84 2.218 -2.402 2.089 1.00 0.31 H new ATOM 0 HG23 VAL B 84 0.932 -3.536 1.612 1.00 0.31 H new ATOM 1019 N ILE B 85 3.240 -4.604 -2.283 1.00 0.23 N ATOM 1020 CA ILE B 85 4.123 -5.020 -3.410 1.00 0.25 C ATOM 1021 C ILE B 85 4.090 -3.948 -4.506 1.00 0.26 C ATOM 1022 O ILE B 85 5.115 -3.516 -4.998 1.00 0.26 O ATOM 1023 CB ILE B 85 3.631 -6.350 -3.983 1.00 0.30 C ATOM 1024 CG1 ILE B 85 3.684 -7.424 -2.894 1.00 0.32 C ATOM 1025 CG2 ILE B 85 4.526 -6.766 -5.152 1.00 0.40 C ATOM 1026 CD1 ILE B 85 5.106 -7.516 -2.334 1.00 1.06 C ATOM 0 H ILE B 85 2.496 -5.259 -2.042 1.00 0.23 H new ATOM 0 HA ILE B 85 5.144 -5.138 -3.046 1.00 0.25 H new ATOM 0 HB ILE B 85 2.605 -6.237 -4.334 1.00 0.30 H new ATOM 0 HG12 ILE B 85 2.983 -7.182 -2.096 1.00 0.32 H new ATOM 0 HG13 ILE B 85 3.380 -8.387 -3.304 1.00 0.32 H new ATOM 0 HG21 ILE B 85 4.175 -7.714 -5.560 1.00 0.40 H new ATOM 0 HG22 ILE B 85 4.490 -6.001 -5.928 1.00 0.40 H new ATOM 0 HG23 ILE B 85 5.552 -6.880 -4.802 1.00 0.40 H new ATOM 0 HD11 ILE B 85 5.143 -8.281 -1.558 1.00 1.06 H new ATOM 0 HD12 ILE B 85 5.796 -7.778 -3.136 1.00 1.06 H new ATOM 0 HD13 ILE B 85 5.392 -6.554 -1.909 1.00 1.06 H new ATOM 1038 N GLY B 86 2.918 -3.506 -4.882 1.00 0.27 N ATOM 1039 CA GLY B 86 2.821 -2.452 -5.931 1.00 0.30 C ATOM 1040 C GLY B 86 3.607 -1.221 -5.486 1.00 0.27 C ATOM 1041 O GLY B 86 4.379 -0.654 -6.235 1.00 0.29 O ATOM 0 H GLY B 86 2.026 -3.830 -4.508 1.00 0.27 H new ATOM 0 HA2 GLY B 86 3.214 -2.826 -6.876 1.00 0.30 H new ATOM 0 HA3 GLY B 86 1.777 -2.189 -6.102 1.00 0.30 H new ATOM 1045 N THR B 87 3.410 -0.803 -4.266 1.00 0.24 N ATOM 1046 CA THR B 87 4.133 0.393 -3.753 1.00 0.24 C ATOM 1047 C THR B 87 5.640 0.176 -3.877 1.00 0.24 C ATOM 1048 O THR B 87 6.365 1.038 -4.334 1.00 0.28 O ATOM 1049 CB THR B 87 3.770 0.612 -2.284 1.00 0.25 C ATOM 1050 OG1 THR B 87 2.373 0.841 -2.173 1.00 0.32 O ATOM 1051 CG2 THR B 87 4.533 1.822 -1.739 1.00 0.28 C ATOM 0 H THR B 87 2.775 -1.242 -3.599 1.00 0.24 H new ATOM 0 HA THR B 87 3.846 1.268 -4.336 1.00 0.24 H new ATOM 0 HB THR B 87 4.041 -0.273 -1.708 1.00 0.25 H new ATOM 0 HG1 THR B 87 1.888 0.024 -2.412 1.00 0.32 H new ATOM 0 HG21 THR B 87 4.272 1.975 -0.692 1.00 0.28 H new ATOM 0 HG22 THR B 87 5.605 1.644 -1.823 1.00 0.28 H new ATOM 0 HG23 THR B 87 4.266 2.709 -2.313 1.00 0.28 H new ATOM 1059 N ILE B 88 6.124 -0.963 -3.463 1.00 0.23 N ATOM 1060 CA ILE B 88 7.587 -1.218 -3.551 1.00 0.29 C ATOM 1061 C ILE B 88 8.053 -1.060 -4.998 1.00 0.33 C ATOM 1062 O ILE B 88 9.034 -0.396 -5.271 1.00 0.40 O ATOM 1063 CB ILE B 88 7.884 -2.642 -3.075 1.00 0.33 C ATOM 1064 CG1 ILE B 88 7.687 -2.725 -1.561 1.00 0.34 C ATOM 1065 CG2 ILE B 88 9.328 -3.008 -3.423 1.00 0.40 C ATOM 1066 CD1 ILE B 88 8.028 -4.136 -1.078 1.00 0.41 C ATOM 0 H ILE B 88 5.571 -1.724 -3.069 1.00 0.23 H new ATOM 0 HA ILE B 88 8.116 -0.502 -2.922 1.00 0.29 H new ATOM 0 HB ILE B 88 7.205 -3.338 -3.569 1.00 0.33 H new ATOM 0 HG12 ILE B 88 8.322 -1.994 -1.060 1.00 0.34 H new ATOM 0 HG13 ILE B 88 6.656 -2.480 -1.304 1.00 0.34 H new ATOM 0 HG21 ILE B 88 9.538 -4.022 -3.083 1.00 0.40 H new ATOM 0 HG22 ILE B 88 9.468 -2.950 -4.502 1.00 0.40 H new ATOM 0 HG23 ILE B 88 10.008 -2.313 -2.931 1.00 0.40 H new ATOM 0 HD11 ILE B 88 7.888 -4.195 0.001 1.00 0.41 H new ATOM 0 HD12 ILE B 88 7.374 -4.857 -1.569 1.00 0.41 H new ATOM 0 HD13 ILE B 88 9.066 -4.363 -1.322 1.00 0.41 H new ATOM 1078 N LEU B 89 7.361 -1.653 -5.932 1.00 0.33 N ATOM 1079 CA LEU B 89 7.781 -1.514 -7.354 1.00 0.41 C ATOM 1080 C LEU B 89 7.812 -0.022 -7.716 1.00 0.44 C ATOM 1081 O LEU B 89 8.767 0.473 -8.284 1.00 0.51 O ATOM 1082 CB LEU B 89 6.793 -2.300 -8.246 1.00 0.44 C ATOM 1083 CG LEU B 89 6.177 -1.408 -9.332 1.00 0.76 C ATOM 1084 CD1 LEU B 89 7.268 -0.961 -10.306 1.00 1.14 C ATOM 1085 CD2 LEU B 89 5.109 -2.198 -10.092 1.00 1.06 C ATOM 0 H LEU B 89 6.530 -2.223 -5.774 1.00 0.33 H new ATOM 0 HA LEU B 89 8.779 -1.924 -7.511 1.00 0.41 H new ATOM 0 HB2 LEU B 89 7.311 -3.137 -8.713 1.00 0.44 H new ATOM 0 HB3 LEU B 89 6.000 -2.721 -7.628 1.00 0.44 H new ATOM 0 HG LEU B 89 5.723 -0.532 -8.869 1.00 0.76 H new ATOM 0 HD11 LEU B 89 6.830 -0.327 -11.077 1.00 1.14 H new ATOM 0 HD12 LEU B 89 8.031 -0.400 -9.766 1.00 1.14 H new ATOM 0 HD13 LEU B 89 7.722 -1.836 -10.770 1.00 1.14 H new ATOM 0 HD21 LEU B 89 4.670 -1.566 -10.864 1.00 1.06 H new ATOM 0 HD22 LEU B 89 5.565 -3.073 -10.555 1.00 1.06 H new ATOM 0 HD23 LEU B 89 4.331 -2.518 -9.399 1.00 1.06 H new ATOM 1097 N LEU B 90 6.775 0.697 -7.378 1.00 0.40 N ATOM 1098 CA LEU B 90 6.741 2.156 -7.687 1.00 0.47 C ATOM 1099 C LEU B 90 7.946 2.841 -7.041 1.00 0.51 C ATOM 1100 O LEU B 90 8.637 3.626 -7.660 1.00 0.60 O ATOM 1101 CB LEU B 90 5.451 2.767 -7.136 1.00 0.47 C ATOM 1102 CG LEU B 90 4.270 2.342 -8.014 1.00 1.14 C ATOM 1103 CD1 LEU B 90 2.956 2.717 -7.326 1.00 2.02 C ATOM 1104 CD2 LEU B 90 4.357 3.055 -9.366 1.00 1.67 C ATOM 0 H LEU B 90 5.949 0.336 -6.901 1.00 0.40 H new ATOM 0 HA LEU B 90 6.776 2.299 -8.767 1.00 0.47 H new ATOM 0 HB2 LEU B 90 5.291 2.440 -6.109 1.00 0.47 H new ATOM 0 HB3 LEU B 90 5.530 3.854 -7.116 1.00 0.47 H new ATOM 0 HG LEU B 90 4.304 1.263 -8.167 1.00 1.14 H new ATOM 0 HD11 LEU B 90 2.118 2.414 -7.953 1.00 2.02 H new ATOM 0 HD12 LEU B 90 2.892 2.210 -6.363 1.00 2.02 H new ATOM 0 HD13 LEU B 90 2.921 3.795 -7.171 1.00 2.02 H new ATOM 0 HD21 LEU B 90 3.517 2.753 -9.991 1.00 1.67 H new ATOM 0 HD22 LEU B 90 4.325 4.133 -9.211 1.00 1.67 H new ATOM 0 HD23 LEU B 90 5.291 2.787 -9.859 1.00 1.67 H new