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 77:sc= -3.04! USER MOD Single : A 92 SER OG : rot 82:sc= -0.437 USER MOD Single : A 93 TYR OH : rot 130:sc= -0.719 USER MOD Single : B 81 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 87 THR OG1 : rot 79:sc= 0.0671 USER MOD ----------------------------------------------------------------- ATOM 207 N LEU A 75 -13.657 -2.988 1.303 1.00 0.72 N ATOM 208 CA LEU A 75 -12.714 -3.472 2.354 1.00 0.69 C ATOM 209 C LEU A 75 -11.336 -3.677 1.734 1.00 0.58 C ATOM 210 O LEU A 75 -10.333 -3.262 2.281 1.00 0.50 O ATOM 211 CB LEU A 75 -13.203 -4.800 2.951 1.00 0.82 C ATOM 212 CG LEU A 75 -13.592 -4.607 4.422 1.00 0.88 C ATOM 213 CD1 LEU A 75 -13.716 -5.974 5.097 1.00 0.87 C ATOM 214 CD2 LEU A 75 -12.515 -3.789 5.142 1.00 1.02 C ATOM 0 HA LEU A 75 -12.663 -2.729 3.149 1.00 0.69 H new ATOM 0 HB2 LEU A 75 -14.059 -5.168 2.386 1.00 0.82 H new ATOM 0 HB3 LEU A 75 -12.420 -5.554 2.870 1.00 0.82 H new ATOM 0 HG LEU A 75 -14.544 -4.079 4.474 1.00 0.88 H new ATOM 0 HD11 LEU A 75 -13.992 -5.840 6.143 1.00 0.87 H new ATOM 0 HD12 LEU A 75 -14.483 -6.561 4.592 1.00 0.87 H new ATOM 0 HD13 LEU A 75 -12.761 -6.497 5.038 1.00 0.87 H new ATOM 0 HD21 LEU A 75 -12.797 -3.655 6.186 1.00 1.02 H new ATOM 0 HD22 LEU A 75 -11.562 -4.315 5.088 1.00 1.02 H new ATOM 0 HD23 LEU A 75 -12.419 -2.814 4.665 1.00 1.02 H new ATOM 226 N ILE A 76 -11.268 -4.317 0.600 1.00 0.62 N ATOM 227 CA ILE A 76 -9.941 -4.541 -0.027 1.00 0.57 C ATOM 228 C ILE A 76 -9.255 -3.192 -0.228 1.00 0.45 C ATOM 229 O ILE A 76 -8.102 -3.017 0.113 1.00 0.38 O ATOM 230 CB ILE A 76 -10.121 -5.215 -1.389 1.00 0.69 C ATOM 231 CG1 ILE A 76 -10.554 -6.668 -1.194 1.00 0.91 C ATOM 232 CG2 ILE A 76 -8.795 -5.180 -2.152 1.00 0.76 C ATOM 233 CD1 ILE A 76 -10.632 -7.364 -2.553 1.00 1.10 C ATOM 0 H ILE A 76 -12.066 -4.690 0.087 1.00 0.62 H new ATOM 0 HA ILE A 76 -9.337 -5.180 0.617 1.00 0.57 H new ATOM 0 HB ILE A 76 -10.886 -4.683 -1.955 1.00 0.69 H new ATOM 0 HG12 ILE A 76 -9.845 -7.186 -0.548 1.00 0.91 H new ATOM 0 HG13 ILE A 76 -11.524 -6.706 -0.698 1.00 0.91 H new ATOM 0 HG21 ILE A 76 -8.921 -5.660 -3.123 1.00 0.76 H new ATOM 0 HG22 ILE A 76 -8.485 -4.145 -2.296 1.00 0.76 H new ATOM 0 HG23 ILE A 76 -8.033 -5.710 -1.581 1.00 0.76 H new ATOM 0 HD11 ILE A 76 -10.941 -8.400 -2.414 1.00 1.10 H new ATOM 0 HD12 ILE A 76 -11.358 -6.851 -3.184 1.00 1.10 H new ATOM 0 HD13 ILE A 76 -9.653 -7.338 -3.032 1.00 1.10 H new ATOM 245 N ILE A 77 -9.951 -2.230 -0.770 1.00 0.44 N ATOM 246 CA ILE A 77 -9.317 -0.901 -0.971 1.00 0.36 C ATOM 247 C ILE A 77 -8.825 -0.364 0.378 1.00 0.28 C ATOM 248 O ILE A 77 -7.703 0.086 0.500 1.00 0.25 O ATOM 249 CB ILE A 77 -10.336 0.068 -1.580 1.00 0.39 C ATOM 250 CG1 ILE A 77 -10.500 -0.245 -3.070 1.00 1.21 C ATOM 251 CG2 ILE A 77 -9.847 1.509 -1.417 1.00 1.18 C ATOM 252 CD1 ILE A 77 -11.607 0.630 -3.657 1.00 1.58 C ATOM 0 H ILE A 77 -10.920 -2.307 -1.079 1.00 0.44 H new ATOM 0 HA ILE A 77 -8.470 -0.998 -1.650 1.00 0.36 H new ATOM 0 HB ILE A 77 -11.292 -0.046 -1.069 1.00 0.39 H new ATOM 0 HG12 ILE A 77 -9.562 -0.064 -3.596 1.00 1.21 H new ATOM 0 HG13 ILE A 77 -10.744 -1.299 -3.206 1.00 1.21 H new ATOM 0 HG21 ILE A 77 -10.576 2.192 -1.852 1.00 1.18 H new ATOM 0 HG22 ILE A 77 -9.726 1.734 -0.357 1.00 1.18 H new ATOM 0 HG23 ILE A 77 -8.890 1.628 -1.925 1.00 1.18 H new ATOM 0 HD11 ILE A 77 -11.723 0.407 -4.718 1.00 1.58 H new ATOM 0 HD12 ILE A 77 -12.544 0.428 -3.139 1.00 1.58 H new ATOM 0 HD13 ILE A 77 -11.344 1.681 -3.534 1.00 1.58 H new ATOM 264 N PHE A 78 -9.650 -0.408 1.394 1.00 0.31 N ATOM 265 CA PHE A 78 -9.201 0.104 2.722 1.00 0.32 C ATOM 266 C PHE A 78 -7.950 -0.655 3.168 1.00 0.30 C ATOM 267 O PHE A 78 -6.961 -0.067 3.561 1.00 0.30 O ATOM 268 CB PHE A 78 -10.313 -0.096 3.758 1.00 0.41 C ATOM 269 CG PHE A 78 -11.302 1.042 3.669 1.00 0.80 C ATOM 270 CD1 PHE A 78 -11.624 1.595 2.424 1.00 1.66 C ATOM 271 CD2 PHE A 78 -11.899 1.543 4.833 1.00 1.52 C ATOM 272 CE1 PHE A 78 -12.543 2.650 2.344 1.00 2.09 C ATOM 273 CE2 PHE A 78 -12.817 2.597 4.751 1.00 1.97 C ATOM 274 CZ PHE A 78 -13.139 3.150 3.507 1.00 1.95 C ATOM 0 H PHE A 78 -10.603 -0.771 1.362 1.00 0.31 H new ATOM 0 HA PHE A 78 -8.973 1.166 2.637 1.00 0.32 H new ATOM 0 HB2 PHE A 78 -10.819 -1.045 3.583 1.00 0.41 H new ATOM 0 HB3 PHE A 78 -9.886 -0.142 4.760 1.00 0.41 H new ATOM 0 HD1 PHE A 78 -11.165 1.209 1.526 1.00 1.66 H new ATOM 0 HD2 PHE A 78 -11.651 1.116 5.794 1.00 1.52 H new ATOM 0 HE1 PHE A 78 -12.791 3.077 1.384 1.00 2.09 H new ATOM 0 HE2 PHE A 78 -13.277 2.983 5.649 1.00 1.97 H new ATOM 0 HZ PHE A 78 -13.847 3.963 3.444 1.00 1.95 H new ATOM 284 N GLY A 79 -7.979 -1.960 3.092 1.00 0.31 N ATOM 285 CA GLY A 79 -6.784 -2.754 3.490 1.00 0.32 C ATOM 286 C GLY A 79 -5.590 -2.316 2.647 1.00 0.26 C ATOM 287 O GLY A 79 -4.506 -2.081 3.144 1.00 0.26 O ATOM 0 H GLY A 79 -8.778 -2.507 2.772 1.00 0.31 H new ATOM 0 HA2 GLY A 79 -6.571 -2.607 4.549 1.00 0.32 H new ATOM 0 HA3 GLY A 79 -6.975 -3.818 3.348 1.00 0.32 H new ATOM 291 N VAL A 80 -5.791 -2.217 1.362 1.00 0.23 N ATOM 292 CA VAL A 80 -4.690 -1.808 0.451 1.00 0.22 C ATOM 293 C VAL A 80 -4.136 -0.446 0.880 1.00 0.21 C ATOM 294 O VAL A 80 -2.940 -0.257 0.983 1.00 0.22 O ATOM 295 CB VAL A 80 -5.233 -1.729 -0.977 1.00 0.24 C ATOM 296 CG1 VAL A 80 -4.096 -1.401 -1.943 1.00 0.28 C ATOM 297 CG2 VAL A 80 -5.854 -3.079 -1.357 1.00 0.28 C ATOM 0 H VAL A 80 -6.682 -2.405 0.901 1.00 0.23 H new ATOM 0 HA VAL A 80 -3.883 -2.540 0.495 1.00 0.22 H new ATOM 0 HB VAL A 80 -5.990 -0.947 -1.035 1.00 0.24 H new ATOM 0 HG11 VAL A 80 -4.486 -1.346 -2.959 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -3.653 -0.443 -1.672 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -3.336 -2.180 -1.888 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -6.242 -3.027 -2.374 1.00 0.28 H new ATOM 0 HG22 VAL A 80 -5.094 -3.858 -1.298 1.00 0.28 H new ATOM 0 HG23 VAL A 80 -6.667 -3.312 -0.670 1.00 0.28 H new ATOM 307 N MET A 81 -4.995 0.504 1.136 1.00 0.22 N ATOM 308 CA MET A 81 -4.507 1.846 1.562 1.00 0.25 C ATOM 309 C MET A 81 -3.647 1.692 2.817 1.00 0.27 C ATOM 310 O MET A 81 -2.560 2.232 2.913 1.00 0.28 O ATOM 311 CB MET A 81 -5.703 2.750 1.872 1.00 0.29 C ATOM 312 CG MET A 81 -6.650 2.776 0.671 1.00 0.36 C ATOM 313 SD MET A 81 -6.711 4.451 -0.014 1.00 1.07 S ATOM 314 CE MET A 81 -8.021 5.090 1.059 1.00 1.70 C ATOM 0 H MET A 81 -6.008 0.409 1.069 1.00 0.22 H new ATOM 0 HA MET A 81 -3.915 2.291 0.763 1.00 0.25 H new ATOM 0 HB2 MET A 81 -6.228 2.385 2.755 1.00 0.29 H new ATOM 0 HB3 MET A 81 -5.360 3.759 2.100 1.00 0.29 H new ATOM 0 HG2 MET A 81 -6.310 2.073 -0.089 1.00 0.36 H new ATOM 0 HG3 MET A 81 -7.648 2.459 0.974 1.00 0.36 H new ATOM 0 HE1 MET A 81 -8.224 6.130 0.805 1.00 1.70 H new ATOM 0 HE2 MET A 81 -8.926 4.499 0.920 1.00 1.70 H new ATOM 0 HE3 MET A 81 -7.703 5.026 2.099 1.00 1.70 H new ATOM 324 N ALA A 82 -4.125 0.952 3.779 1.00 0.28 N ATOM 325 CA ALA A 82 -3.340 0.751 5.027 1.00 0.32 C ATOM 326 C ALA A 82 -1.969 0.156 4.677 1.00 0.30 C ATOM 327 O ALA A 82 -0.951 0.603 5.170 1.00 0.30 O ATOM 328 CB ALA A 82 -4.103 -0.171 5.990 1.00 0.37 C ATOM 0 H ALA A 82 -5.027 0.477 3.754 1.00 0.28 H new ATOM 0 HA ALA A 82 -3.192 1.711 5.522 1.00 0.32 H new ATOM 0 HB1 ALA A 82 -3.519 -0.311 6.900 1.00 0.37 H new ATOM 0 HB2 ALA A 82 -5.063 0.280 6.241 1.00 0.37 H new ATOM 0 HB3 ALA A 82 -4.269 -1.137 5.514 1.00 0.37 H new ATOM 334 N GLY A 83 -1.926 -0.850 3.838 1.00 0.28 N ATOM 335 CA GLY A 83 -0.614 -1.458 3.477 1.00 0.27 C ATOM 336 C GLY A 83 0.314 -0.390 2.900 1.00 0.23 C ATOM 337 O GLY A 83 1.467 -0.292 3.274 1.00 0.23 O ATOM 0 H GLY A 83 -2.740 -1.272 3.391 1.00 0.28 H new ATOM 0 HA2 GLY A 83 -0.158 -1.910 4.358 1.00 0.27 H new ATOM 0 HA3 GLY A 83 -0.761 -2.256 2.749 1.00 0.27 H new ATOM 341 N VAL A 84 -0.169 0.410 1.988 1.00 0.21 N ATOM 342 CA VAL A 84 0.707 1.460 1.394 1.00 0.19 C ATOM 343 C VAL A 84 1.257 2.360 2.505 1.00 0.20 C ATOM 344 O VAL A 84 2.440 2.636 2.561 1.00 0.19 O ATOM 345 CB VAL A 84 -0.110 2.304 0.412 1.00 0.22 C ATOM 346 CG1 VAL A 84 0.715 3.512 -0.034 1.00 0.28 C ATOM 347 CG2 VAL A 84 -0.471 1.455 -0.808 1.00 0.27 C ATOM 0 H VAL A 84 -1.124 0.383 1.631 1.00 0.21 H new ATOM 0 HA VAL A 84 1.537 0.987 0.869 1.00 0.19 H new ATOM 0 HB VAL A 84 -1.022 2.649 0.900 1.00 0.22 H new ATOM 0 HG11 VAL A 84 0.133 4.112 -0.733 1.00 0.28 H new ATOM 0 HG12 VAL A 84 0.974 4.117 0.835 1.00 0.28 H new ATOM 0 HG13 VAL A 84 1.627 3.169 -0.522 1.00 0.28 H new ATOM 0 HG21 VAL A 84 -1.053 2.054 -1.509 1.00 0.27 H new ATOM 0 HG22 VAL A 84 0.442 1.111 -1.295 1.00 0.27 H new ATOM 0 HG23 VAL A 84 -1.059 0.594 -0.491 1.00 0.27 H new ATOM 357 N ILE A 85 0.416 2.813 3.396 1.00 0.23 N ATOM 358 CA ILE A 85 0.907 3.683 4.502 1.00 0.27 C ATOM 359 C ILE A 85 1.999 2.948 5.287 1.00 0.27 C ATOM 360 O ILE A 85 3.045 3.494 5.576 1.00 0.28 O ATOM 361 CB ILE A 85 -0.253 4.026 5.438 1.00 0.33 C ATOM 362 CG1 ILE A 85 -1.237 4.944 4.710 1.00 0.67 C ATOM 363 CG2 ILE A 85 0.286 4.740 6.679 1.00 0.75 C ATOM 364 CD1 ILE A 85 -2.630 4.788 5.322 1.00 1.20 C ATOM 0 H ILE A 85 -0.585 2.619 3.406 1.00 0.23 H new ATOM 0 HA ILE A 85 1.318 4.602 4.084 1.00 0.27 H new ATOM 0 HB ILE A 85 -0.761 3.110 5.739 1.00 0.33 H new ATOM 0 HG12 ILE A 85 -0.909 5.980 4.787 1.00 0.67 H new ATOM 0 HG13 ILE A 85 -1.265 4.696 3.649 1.00 0.67 H new ATOM 0 HG21 ILE A 85 -0.541 4.984 7.346 1.00 0.75 H new ATOM 0 HG22 ILE A 85 0.990 4.088 7.197 1.00 0.75 H new ATOM 0 HG23 ILE A 85 0.794 5.657 6.380 1.00 0.75 H new ATOM 0 HD11 ILE A 85 -3.331 5.442 4.803 1.00 1.20 H new ATOM 0 HD12 ILE A 85 -2.958 3.753 5.222 1.00 1.20 H new ATOM 0 HD13 ILE A 85 -2.596 5.057 6.378 1.00 1.20 H new ATOM 376 N GLY A 86 1.758 1.711 5.636 1.00 0.29 N ATOM 377 CA GLY A 86 2.774 0.937 6.404 1.00 0.33 C ATOM 378 C GLY A 86 4.093 0.897 5.632 1.00 0.30 C ATOM 379 O GLY A 86 5.150 1.127 6.185 1.00 0.33 O ATOM 0 H GLY A 86 0.899 1.204 5.421 1.00 0.29 H new ATOM 0 HA2 GLY A 86 2.929 1.394 7.381 1.00 0.33 H new ATOM 0 HA3 GLY A 86 2.415 -0.077 6.579 1.00 0.33 H new ATOM 383 N THR A 87 4.045 0.602 4.362 1.00 0.25 N ATOM 384 CA THR A 87 5.305 0.544 3.570 1.00 0.25 C ATOM 385 C THR A 87 6.030 1.886 3.679 1.00 0.26 C ATOM 386 O THR A 87 7.216 1.941 3.934 1.00 0.32 O ATOM 387 CB THR A 87 4.978 0.254 2.104 1.00 0.24 C ATOM 388 OG1 THR A 87 4.239 -0.957 2.016 1.00 0.34 O ATOM 389 CG2 THR A 87 6.280 0.119 1.309 1.00 0.31 C ATOM 0 H THR A 87 3.192 0.400 3.841 1.00 0.25 H new ATOM 0 HA THR A 87 5.944 -0.249 3.958 1.00 0.25 H new ATOM 0 HB THR A 87 4.386 1.071 1.693 1.00 0.24 H new ATOM 0 HG1 THR A 87 3.309 -0.793 2.279 1.00 0.34 H new ATOM 0 HG21 THR A 87 6.049 -0.088 0.264 1.00 0.31 H new ATOM 0 HG22 THR A 87 6.847 1.048 1.378 1.00 0.31 H new ATOM 0 HG23 THR A 87 6.873 -0.699 1.718 1.00 0.31 H new ATOM 397 N ILE A 88 5.326 2.971 3.501 1.00 0.24 N ATOM 398 CA ILE A 88 5.984 4.303 3.610 1.00 0.33 C ATOM 399 C ILE A 88 6.632 4.424 4.990 1.00 0.39 C ATOM 400 O ILE A 88 7.773 4.824 5.123 1.00 0.47 O ATOM 401 CB ILE A 88 4.940 5.407 3.436 1.00 0.37 C ATOM 402 CG1 ILE A 88 4.477 5.441 1.976 1.00 0.39 C ATOM 403 CG2 ILE A 88 5.557 6.756 3.807 1.00 0.47 C ATOM 404 CD1 ILE A 88 3.226 6.314 1.857 1.00 0.49 C ATOM 0 H ILE A 88 4.329 2.992 3.286 1.00 0.24 H new ATOM 0 HA ILE A 88 6.743 4.404 2.835 1.00 0.33 H new ATOM 0 HB ILE A 88 4.087 5.208 4.085 1.00 0.37 H new ATOM 0 HG12 ILE A 88 5.270 5.835 1.341 1.00 0.39 H new ATOM 0 HG13 ILE A 88 4.263 4.431 1.628 1.00 0.39 H new ATOM 0 HG21 ILE A 88 4.813 7.543 3.683 1.00 0.47 H new ATOM 0 HG22 ILE A 88 5.889 6.731 4.845 1.00 0.47 H new ATOM 0 HG23 ILE A 88 6.409 6.957 3.158 1.00 0.47 H new ATOM 0 HD11 ILE A 88 2.897 6.338 0.818 1.00 0.49 H new ATOM 0 HD12 ILE A 88 2.433 5.900 2.480 1.00 0.49 H new ATOM 0 HD13 ILE A 88 3.456 7.327 2.188 1.00 0.49 H new ATOM 416 N LEU A 89 5.911 4.073 6.019 1.00 0.39 N ATOM 417 CA LEU A 89 6.472 4.156 7.395 1.00 0.49 C ATOM 418 C LEU A 89 7.755 3.312 7.466 1.00 0.53 C ATOM 419 O LEU A 89 8.765 3.745 7.982 1.00 0.62 O ATOM 420 CB LEU A 89 5.406 3.659 8.400 1.00 0.53 C ATOM 421 CG LEU A 89 5.942 2.516 9.271 1.00 0.59 C ATOM 422 CD1 LEU A 89 7.040 3.050 10.193 1.00 0.68 C ATOM 423 CD2 LEU A 89 4.802 1.943 10.116 1.00 0.65 C ATOM 0 H LEU A 89 4.952 3.730 5.964 1.00 0.39 H new ATOM 0 HA LEU A 89 6.729 5.184 7.649 1.00 0.49 H new ATOM 0 HB2 LEU A 89 5.092 4.486 9.037 1.00 0.53 H new ATOM 0 HB3 LEU A 89 4.523 3.321 7.858 1.00 0.53 H new ATOM 0 HG LEU A 89 6.352 1.733 8.633 1.00 0.59 H new ATOM 0 HD11 LEU A 89 7.422 2.238 10.812 1.00 0.68 H new ATOM 0 HD12 LEU A 89 7.852 3.461 9.592 1.00 0.68 H new ATOM 0 HD13 LEU A 89 6.630 3.832 10.832 1.00 0.68 H new ATOM 0 HD21 LEU A 89 5.181 1.130 10.736 1.00 0.65 H new ATOM 0 HD22 LEU A 89 4.393 2.726 10.755 1.00 0.65 H new ATOM 0 HD23 LEU A 89 4.018 1.564 9.460 1.00 0.65 H new ATOM 435 N LEU A 90 7.716 2.109 6.956 1.00 0.49 N ATOM 436 CA LEU A 90 8.932 1.243 7.004 1.00 0.57 C ATOM 437 C LEU A 90 10.098 1.962 6.323 1.00 0.60 C ATOM 438 O LEU A 90 11.192 2.020 6.847 1.00 0.71 O ATOM 439 CB LEU A 90 8.657 -0.078 6.279 1.00 0.56 C ATOM 440 CG LEU A 90 9.863 -1.008 6.441 1.00 1.24 C ATOM 441 CD1 LEU A 90 9.420 -2.462 6.264 1.00 1.76 C ATOM 442 CD2 LEU A 90 10.917 -0.668 5.383 1.00 1.92 C ATOM 0 H LEU A 90 6.900 1.690 6.510 1.00 0.49 H new ATOM 0 HA LEU A 90 9.185 1.038 8.044 1.00 0.57 H new ATOM 0 HB2 LEU A 90 7.763 -0.550 6.686 1.00 0.56 H new ATOM 0 HB3 LEU A 90 8.466 0.107 5.222 1.00 0.56 H new ATOM 0 HG LEU A 90 10.287 -0.876 7.436 1.00 1.24 H new ATOM 0 HD11 LEU A 90 10.280 -3.121 6.380 1.00 1.76 H new ATOM 0 HD12 LEU A 90 8.670 -2.708 7.016 1.00 1.76 H new ATOM 0 HD13 LEU A 90 8.993 -2.594 5.270 1.00 1.76 H new ATOM 0 HD21 LEU A 90 11.775 -1.330 5.499 1.00 1.92 H new ATOM 0 HD22 LEU A 90 10.490 -0.798 4.389 1.00 1.92 H new ATOM 0 HD23 LEU A 90 11.237 0.366 5.508 1.00 1.92 H new ATOM 454 N ILE A 91 9.875 2.519 5.163 1.00 0.55 N ATOM 455 CA ILE A 91 10.980 3.238 4.468 1.00 0.65 C ATOM 456 C ILE A 91 11.511 4.333 5.386 1.00 0.75 C ATOM 457 O ILE A 91 12.704 4.472 5.571 1.00 0.87 O ATOM 458 CB ILE A 91 10.456 3.858 3.171 1.00 0.63 C ATOM 459 CG1 ILE A 91 9.975 2.748 2.233 1.00 0.58 C ATOM 460 CG2 ILE A 91 11.579 4.644 2.491 1.00 0.75 C ATOM 461 CD1 ILE A 91 9.248 3.366 1.038 1.00 0.66 C ATOM 0 H ILE A 91 8.982 2.507 4.670 1.00 0.55 H new ATOM 0 HA ILE A 91 11.781 2.540 4.227 1.00 0.65 H new ATOM 0 HB ILE A 91 9.627 4.528 3.399 1.00 0.63 H new ATOM 0 HG12 ILE A 91 10.823 2.156 1.889 1.00 0.58 H new ATOM 0 HG13 ILE A 91 9.308 2.071 2.767 1.00 0.58 H new ATOM 0 HG21 ILE A 91 11.206 5.086 1.567 1.00 0.75 H new ATOM 0 HG22 ILE A 91 11.925 5.434 3.157 1.00 0.75 H new ATOM 0 HG23 ILE A 91 12.407 3.973 2.264 1.00 0.75 H new ATOM 0 HD11 ILE A 91 8.906 2.575 0.371 1.00 0.66 H new ATOM 0 HD12 ILE A 91 8.390 3.939 1.390 1.00 0.66 H new ATOM 0 HD13 ILE A 91 9.929 4.026 0.499 1.00 0.66 H new ATOM 473 N SER A 92 10.643 5.105 5.979 1.00 0.73 N ATOM 474 CA SER A 92 11.127 6.171 6.893 1.00 0.87 C ATOM 475 C SER A 92 11.975 5.521 7.986 1.00 0.94 C ATOM 476 O SER A 92 13.068 5.962 8.283 1.00 1.07 O ATOM 477 CB SER A 92 9.933 6.888 7.524 1.00 0.86 C ATOM 478 OG SER A 92 8.740 6.182 7.209 1.00 1.29 O ATOM 0 H SER A 92 9.631 5.044 5.871 1.00 0.73 H new ATOM 0 HA SER A 92 11.722 6.898 6.340 1.00 0.87 H new ATOM 0 HB2 SER A 92 10.060 6.947 8.605 1.00 0.86 H new ATOM 0 HB3 SER A 92 9.872 7.911 7.154 1.00 0.86 H new ATOM 0 HG SER A 92 8.635 5.427 7.825 1.00 1.29 H new ATOM 484 N TYR A 93 11.488 4.462 8.578 1.00 0.89 N ATOM 485 CA TYR A 93 12.278 3.774 9.638 1.00 1.00 C ATOM 486 C TYR A 93 13.635 3.355 9.063 1.00 1.05 C ATOM 487 O TYR A 93 14.669 3.586 9.656 1.00 1.18 O ATOM 488 CB TYR A 93 11.523 2.534 10.120 1.00 0.96 C ATOM 489 CG TYR A 93 12.325 1.844 11.199 1.00 1.27 C ATOM 490 CD1 TYR A 93 12.169 2.223 12.538 1.00 1.62 C ATOM 491 CD2 TYR A 93 13.226 0.828 10.860 1.00 2.13 C ATOM 492 CE1 TYR A 93 12.913 1.583 13.538 1.00 1.95 C ATOM 493 CE2 TYR A 93 13.970 0.189 11.859 1.00 2.53 C ATOM 494 CZ TYR A 93 13.813 0.567 13.198 1.00 2.15 C ATOM 495 OH TYR A 93 14.548 -0.061 14.184 1.00 2.64 O ATOM 0 H TYR A 93 10.580 4.046 8.373 1.00 0.89 H new ATOM 0 HA TYR A 93 12.428 4.452 10.478 1.00 1.00 H new ATOM 0 HB2 TYR A 93 10.544 2.818 10.505 1.00 0.96 H new ATOM 0 HB3 TYR A 93 11.352 1.852 9.287 1.00 0.96 H new ATOM 0 HD1 TYR A 93 11.475 3.008 12.800 1.00 1.62 H new ATOM 0 HD2 TYR A 93 13.347 0.537 9.827 1.00 2.13 H new ATOM 0 HE1 TYR A 93 12.792 1.874 14.571 1.00 1.95 H new ATOM 0 HE2 TYR A 93 14.665 -0.595 11.597 1.00 2.53 H new ATOM 0 HH TYR A 93 14.466 -1.032 14.084 1.00 2.64 H new ATOM 505 N GLY A 94 13.638 2.746 7.903 1.00 0.97 N ATOM 506 CA GLY A 94 14.927 2.322 7.289 1.00 1.05 C ATOM 507 C GLY A 94 15.829 3.543 7.132 1.00 1.16 C ATOM 508 O GLY A 94 16.992 3.519 7.481 1.00 1.29 O ATOM 0 H GLY A 94 12.804 2.526 7.358 1.00 0.97 H new ATOM 0 HA2 GLY A 94 15.413 1.573 7.914 1.00 1.05 H new ATOM 0 HA3 GLY A 94 14.747 1.860 6.318 1.00 1.05 H new ATOM 512 N ILE A 95 15.295 4.616 6.615 1.00 1.14 N ATOM 513 CA ILE A 95 16.123 5.846 6.443 1.00 1.29 C ATOM 514 C ILE A 95 16.695 6.253 7.806 1.00 1.41 C ATOM 515 O ILE A 95 17.868 6.545 7.935 1.00 1.55 O ATOM 516 CB ILE A 95 15.256 6.982 5.867 1.00 1.28 C ATOM 517 CG1 ILE A 95 15.215 6.866 4.341 1.00 1.74 C ATOM 518 CG2 ILE A 95 15.849 8.345 6.241 1.00 1.77 C ATOM 519 CD1 ILE A 95 13.780 7.069 3.852 1.00 2.19 C ATOM 0 H ILE A 95 14.326 4.695 6.305 1.00 1.14 H new ATOM 0 HA ILE A 95 16.941 5.650 5.750 1.00 1.29 H new ATOM 0 HB ILE A 95 14.251 6.899 6.280 1.00 1.28 H new ATOM 0 HG12 ILE A 95 15.872 7.610 3.891 1.00 1.74 H new ATOM 0 HG13 ILE A 95 15.581 5.888 4.030 1.00 1.74 H new ATOM 0 HG21 ILE A 95 15.226 9.138 5.828 1.00 1.77 H new ATOM 0 HG22 ILE A 95 15.885 8.441 7.326 1.00 1.77 H new ATOM 0 HG23 ILE A 95 16.857 8.427 5.836 1.00 1.77 H new ATOM 0 HD11 ILE A 95 13.751 6.986 2.766 1.00 2.19 H new ATOM 0 HD12 ILE A 95 13.135 6.308 4.291 1.00 2.19 H new ATOM 0 HD13 ILE A 95 13.430 8.057 4.150 1.00 2.19 H new ATOM 531 N ARG A 96 15.878 6.274 8.823 1.00 1.37 N ATOM 532 CA ARG A 96 16.382 6.663 10.172 1.00 1.51 C ATOM 533 C ARG A 96 17.537 5.741 10.565 1.00 1.58 C ATOM 534 O ARG A 96 18.574 6.185 11.016 1.00 1.73 O ATOM 535 CB ARG A 96 15.254 6.530 11.201 1.00 1.46 C ATOM 536 CG ARG A 96 15.706 7.132 12.533 1.00 1.73 C ATOM 537 CD ARG A 96 14.482 7.435 13.400 1.00 2.03 C ATOM 538 NE ARG A 96 13.787 6.163 13.744 1.00 2.00 N ATOM 539 CZ ARG A 96 12.911 6.138 14.711 1.00 2.45 C ATOM 540 NH1 ARG A 96 13.275 6.440 15.928 1.00 2.76 N ATOM 541 NH2 ARG A 96 11.673 5.813 14.463 1.00 3.14 N ATOM 0 H ARG A 96 14.886 6.040 8.780 1.00 1.37 H new ATOM 0 HA ARG A 96 16.728 7.696 10.146 1.00 1.51 H new ATOM 0 HB2 ARG A 96 14.359 7.040 10.844 1.00 1.46 H new ATOM 0 HB3 ARG A 96 14.991 5.481 11.334 1.00 1.46 H new ATOM 0 HG2 ARG A 96 16.369 6.439 13.051 1.00 1.73 H new ATOM 0 HG3 ARG A 96 16.275 8.045 12.357 1.00 1.73 H new ATOM 0 HD2 ARG A 96 14.787 7.952 14.310 1.00 2.03 H new ATOM 0 HD3 ARG A 96 13.802 8.100 12.868 1.00 2.03 H new ATOM 0 HE ARG A 96 13.996 5.311 13.223 1.00 2.00 H new ATOM 0 HH11 ARG A 96 14.243 6.695 16.122 1.00 2.76 H new ATOM 0 HH12 ARG A 96 12.591 6.421 16.684 1.00 2.76 H new ATOM 0 HH21 ARG A 96 11.388 5.578 13.512 1.00 3.14 H new ATOM 0 HH22 ARG A 96 10.989 5.794 15.220 1.00 3.14 H new ATOM 555 N ARG A 97 17.368 4.460 10.395 1.00 1.50 N ATOM 556 CA ARG A 97 18.458 3.511 10.758 1.00 1.59 C ATOM 557 C ARG A 97 19.734 3.865 9.990 1.00 1.69 C ATOM 558 O ARG A 97 20.810 3.926 10.551 1.00 1.84 O ATOM 559 CB ARG A 97 18.032 2.084 10.409 1.00 1.50 C ATOM 560 CG ARG A 97 19.196 1.125 10.669 1.00 1.77 C ATOM 561 CD ARG A 97 18.650 -0.224 11.141 1.00 2.23 C ATOM 562 NE ARG A 97 18.782 -0.324 12.621 1.00 2.70 N ATOM 563 CZ ARG A 97 18.115 -1.235 13.275 1.00 3.07 C ATOM 564 NH1 ARG A 97 18.507 -2.480 13.243 1.00 3.58 N ATOM 565 NH2 ARG A 97 17.056 -0.901 13.960 1.00 3.56 N ATOM 0 H ARG A 97 16.523 4.029 10.021 1.00 1.50 H new ATOM 0 HA ARG A 97 18.652 3.582 11.828 1.00 1.59 H new ATOM 0 HB2 ARG A 97 17.168 1.795 11.007 1.00 1.50 H new ATOM 0 HB3 ARG A 97 17.729 2.029 9.364 1.00 1.50 H new ATOM 0 HG2 ARG A 97 19.783 0.994 9.760 1.00 1.77 H new ATOM 0 HG3 ARG A 97 19.864 1.543 11.422 1.00 1.77 H new ATOM 0 HD2 ARG A 97 17.604 -0.326 10.851 1.00 2.23 H new ATOM 0 HD3 ARG A 97 19.195 -1.037 10.661 1.00 2.23 H new ATOM 0 HE ARG A 97 19.394 0.319 13.123 1.00 2.70 H new ATOM 0 HH11 ARG A 97 19.335 -2.740 12.707 1.00 3.58 H new ATOM 0 HH12 ARG A 97 17.986 -3.192 13.754 1.00 3.58 H new ATOM 0 HH21 ARG A 97 16.750 0.072 13.984 1.00 3.56 H new ATOM 0 HH22 ARG A 97 16.534 -1.613 14.471 1.00 3.56 H new ATOM 946 N GLY B 79 -5.882 -7.295 0.189 1.00 0.30 N ATOM 947 CA GLY B 79 -5.820 -5.911 -0.359 1.00 0.28 C ATOM 948 C GLY B 79 -4.573 -5.217 0.183 1.00 0.22 C ATOM 949 O GLY B 79 -3.817 -4.603 -0.546 1.00 0.23 O ATOM 0 HA2 GLY B 79 -5.792 -5.938 -1.448 1.00 0.28 H new ATOM 0 HA3 GLY B 79 -6.713 -5.354 -0.077 1.00 0.28 H new ATOM 953 N VAL B 80 -4.357 -5.316 1.466 1.00 0.22 N ATOM 954 CA VAL B 80 -3.167 -4.672 2.086 1.00 0.23 C ATOM 955 C VAL B 80 -1.892 -5.193 1.420 1.00 0.22 C ATOM 956 O VAL B 80 -1.016 -4.434 1.053 1.00 0.23 O ATOM 957 CB VAL B 80 -3.151 -4.993 3.581 1.00 0.27 C ATOM 958 CG1 VAL B 80 -1.982 -4.268 4.251 1.00 0.33 C ATOM 959 CG2 VAL B 80 -4.469 -4.528 4.210 1.00 0.30 C ATOM 0 H VAL B 80 -4.960 -5.820 2.116 1.00 0.22 H new ATOM 0 HA VAL B 80 -3.216 -3.592 1.948 1.00 0.23 H new ATOM 0 HB VAL B 80 -3.035 -6.068 3.722 1.00 0.27 H new ATOM 0 HG11 VAL B 80 -1.973 -4.499 5.316 1.00 0.33 H new ATOM 0 HG12 VAL B 80 -1.045 -4.596 3.801 1.00 0.33 H new ATOM 0 HG13 VAL B 80 -2.094 -3.193 4.114 1.00 0.33 H new ATOM 0 HG21 VAL B 80 -4.463 -4.754 5.276 1.00 0.30 H new ATOM 0 HG22 VAL B 80 -4.581 -3.453 4.068 1.00 0.30 H new ATOM 0 HG23 VAL B 80 -5.302 -5.045 3.734 1.00 0.30 H new ATOM 969 N MET B 81 -1.780 -6.484 1.256 1.00 0.22 N ATOM 970 CA MET B 81 -0.561 -7.047 0.608 1.00 0.23 C ATOM 971 C MET B 81 -0.395 -6.417 -0.774 1.00 0.24 C ATOM 972 O MET B 81 0.677 -5.981 -1.145 1.00 0.25 O ATOM 973 CB MET B 81 -0.709 -8.563 0.465 1.00 0.26 C ATOM 974 CG MET B 81 -0.806 -9.200 1.853 1.00 0.32 C ATOM 975 SD MET B 81 0.828 -9.208 2.631 1.00 1.15 S ATOM 976 CE MET B 81 0.315 -8.573 4.246 1.00 1.83 C ATOM 0 H MET B 81 -2.478 -7.171 1.542 1.00 0.22 H new ATOM 0 HA MET B 81 0.314 -6.829 1.220 1.00 0.23 H new ATOM 0 HB2 MET B 81 -1.599 -8.799 -0.118 1.00 0.26 H new ATOM 0 HB3 MET B 81 0.144 -8.973 -0.076 1.00 0.26 H new ATOM 0 HG2 MET B 81 -1.512 -8.645 2.471 1.00 0.32 H new ATOM 0 HG3 MET B 81 -1.186 -10.218 1.771 1.00 0.32 H new ATOM 0 HE1 MET B 81 1.184 -8.496 4.899 1.00 1.83 H new ATOM 0 HE2 MET B 81 -0.135 -7.588 4.123 1.00 1.83 H new ATOM 0 HE3 MET B 81 -0.413 -9.252 4.689 1.00 1.83 H new ATOM 986 N ALA B 82 -1.451 -6.362 -1.538 1.00 0.25 N ATOM 987 CA ALA B 82 -1.360 -5.754 -2.893 1.00 0.27 C ATOM 988 C ALA B 82 -0.841 -4.314 -2.771 1.00 0.26 C ATOM 989 O ALA B 82 0.037 -3.906 -3.504 1.00 0.27 O ATOM 990 CB ALA B 82 -2.734 -5.778 -3.578 1.00 0.31 C ATOM 0 H ALA B 82 -2.374 -6.713 -1.281 1.00 0.25 H new ATOM 0 HA ALA B 82 -0.666 -6.331 -3.504 1.00 0.27 H new ATOM 0 HB1 ALA B 82 -2.655 -5.330 -4.569 1.00 0.31 H new ATOM 0 HB2 ALA B 82 -3.076 -6.809 -3.672 1.00 0.31 H new ATOM 0 HB3 ALA B 82 -3.448 -5.212 -2.980 1.00 0.31 H new ATOM 996 N GLY B 83 -1.371 -3.535 -1.860 1.00 0.25 N ATOM 997 CA GLY B 83 -0.890 -2.132 -1.722 1.00 0.26 C ATOM 998 C GLY B 83 0.616 -2.129 -1.465 1.00 0.24 C ATOM 999 O GLY B 83 1.357 -1.392 -2.086 1.00 0.24 O ATOM 0 H GLY B 83 -2.110 -3.810 -1.213 1.00 0.25 H new ATOM 0 HA2 GLY B 83 -1.116 -1.569 -2.628 1.00 0.26 H new ATOM 0 HA3 GLY B 83 -1.410 -1.638 -0.901 1.00 0.26 H new ATOM 1003 N VAL B 84 1.083 -2.945 -0.559 1.00 0.22 N ATOM 1004 CA VAL B 84 2.547 -2.974 -0.281 1.00 0.21 C ATOM 1005 C VAL B 84 3.300 -3.284 -1.576 1.00 0.21 C ATOM 1006 O VAL B 84 4.261 -2.624 -1.918 1.00 0.21 O ATOM 1007 CB VAL B 84 2.849 -4.057 0.756 1.00 0.23 C ATOM 1008 CG1 VAL B 84 4.262 -3.855 1.306 1.00 0.28 C ATOM 1009 CG2 VAL B 84 1.840 -3.962 1.902 1.00 0.31 C ATOM 0 H VAL B 84 0.519 -3.588 -0.003 1.00 0.22 H new ATOM 0 HA VAL B 84 2.865 -2.005 0.105 1.00 0.21 H new ATOM 0 HB VAL B 84 2.776 -5.038 0.287 1.00 0.23 H new ATOM 0 HG11 VAL B 84 4.478 -4.626 2.045 1.00 0.28 H new ATOM 0 HG12 VAL B 84 4.983 -3.921 0.491 1.00 0.28 H new ATOM 0 HG13 VAL B 84 4.333 -2.873 1.774 1.00 0.28 H new ATOM 0 HG21 VAL B 84 2.055 -4.734 2.641 1.00 0.31 H new ATOM 0 HG22 VAL B 84 1.913 -2.981 2.370 1.00 0.31 H new ATOM 0 HG23 VAL B 84 0.832 -4.104 1.512 1.00 0.31 H new ATOM 1019 N ILE B 85 2.870 -4.281 -2.303 1.00 0.23 N ATOM 1020 CA ILE B 85 3.561 -4.625 -3.577 1.00 0.25 C ATOM 1021 C ILE B 85 3.571 -3.405 -4.504 1.00 0.26 C ATOM 1022 O ILE B 85 4.585 -3.060 -5.077 1.00 0.26 O ATOM 1023 CB ILE B 85 2.828 -5.779 -4.261 1.00 0.30 C ATOM 1024 CG1 ILE B 85 2.927 -7.031 -3.387 1.00 0.32 C ATOM 1025 CG2 ILE B 85 3.473 -6.057 -5.621 1.00 0.40 C ATOM 1026 CD1 ILE B 85 1.975 -8.103 -3.920 1.00 1.06 C ATOM 0 H ILE B 85 2.071 -4.870 -2.069 1.00 0.23 H new ATOM 0 HA ILE B 85 4.587 -4.923 -3.361 1.00 0.25 H new ATOM 0 HB ILE B 85 1.780 -5.513 -4.402 1.00 0.30 H new ATOM 0 HG12 ILE B 85 3.950 -7.407 -3.386 1.00 0.32 H new ATOM 0 HG13 ILE B 85 2.676 -6.787 -2.355 1.00 0.32 H new ATOM 0 HG21 ILE B 85 2.951 -6.880 -6.110 1.00 0.40 H new ATOM 0 HG22 ILE B 85 3.408 -5.165 -6.244 1.00 0.40 H new ATOM 0 HG23 ILE B 85 4.520 -6.325 -5.479 1.00 0.40 H new ATOM 0 HD11 ILE B 85 2.046 -8.995 -3.297 1.00 1.06 H new ATOM 0 HD12 ILE B 85 0.953 -7.725 -3.898 1.00 1.06 H new ATOM 0 HD13 ILE B 85 2.247 -8.354 -4.945 1.00 1.06 H new ATOM 1038 N GLY B 86 2.450 -2.751 -4.660 1.00 0.27 N ATOM 1039 CA GLY B 86 2.403 -1.560 -5.552 1.00 0.30 C ATOM 1040 C GLY B 86 3.436 -0.535 -5.086 1.00 0.27 C ATOM 1041 O GLY B 86 4.195 -0.004 -5.872 1.00 0.29 O ATOM 0 H GLY B 86 1.568 -2.991 -4.208 1.00 0.27 H new ATOM 0 HA2 GLY B 86 2.606 -1.855 -6.582 1.00 0.30 H new ATOM 0 HA3 GLY B 86 1.406 -1.120 -5.537 1.00 0.30 H new ATOM 1045 N THR B 87 3.478 -0.257 -3.812 1.00 0.24 N ATOM 1046 CA THR B 87 4.469 0.729 -3.304 1.00 0.24 C ATOM 1047 C THR B 87 5.875 0.268 -3.695 1.00 0.24 C ATOM 1048 O THR B 87 6.672 1.035 -4.197 1.00 0.28 O ATOM 1049 CB THR B 87 4.366 0.825 -1.781 1.00 0.25 C ATOM 1050 OG1 THR B 87 3.052 1.232 -1.423 1.00 0.32 O ATOM 1051 CG2 THR B 87 5.380 1.847 -1.263 1.00 0.28 C ATOM 0 H THR B 87 2.870 -0.669 -3.104 1.00 0.24 H new ATOM 0 HA THR B 87 4.268 1.709 -3.737 1.00 0.24 H new ATOM 0 HB THR B 87 4.578 -0.148 -1.338 1.00 0.25 H new ATOM 0 HG1 THR B 87 2.445 0.465 -1.480 1.00 0.32 H new ATOM 0 HG21 THR B 87 5.306 1.915 -0.178 1.00 0.28 H new ATOM 0 HG22 THR B 87 6.387 1.533 -1.539 1.00 0.28 H new ATOM 0 HG23 THR B 87 5.171 2.822 -1.703 1.00 0.28 H new ATOM 1059 N ILE B 88 6.181 -0.982 -3.477 1.00 0.23 N ATOM 1060 CA ILE B 88 7.530 -1.492 -3.847 1.00 0.29 C ATOM 1061 C ILE B 88 7.768 -1.245 -5.337 1.00 0.33 C ATOM 1062 O ILE B 88 8.807 -0.760 -5.741 1.00 0.40 O ATOM 1063 CB ILE B 88 7.606 -2.994 -3.566 1.00 0.33 C ATOM 1064 CG1 ILE B 88 7.395 -3.246 -2.072 1.00 0.34 C ATOM 1065 CG2 ILE B 88 8.982 -3.518 -3.980 1.00 0.40 C ATOM 1066 CD1 ILE B 88 7.602 -4.732 -1.771 1.00 0.41 C ATOM 0 H ILE B 88 5.555 -1.671 -3.059 1.00 0.23 H new ATOM 0 HA ILE B 88 8.289 -0.975 -3.260 1.00 0.29 H new ATOM 0 HB ILE B 88 6.832 -3.510 -4.134 1.00 0.33 H new ATOM 0 HG12 ILE B 88 8.093 -2.645 -1.489 1.00 0.34 H new ATOM 0 HG13 ILE B 88 6.390 -2.941 -1.779 1.00 0.34 H new ATOM 0 HG21 ILE B 88 9.039 -4.588 -3.781 1.00 0.40 H new ATOM 0 HG22 ILE B 88 9.135 -3.338 -5.044 1.00 0.40 H new ATOM 0 HG23 ILE B 88 9.755 -3.001 -3.410 1.00 0.40 H new ATOM 0 HD11 ILE B 88 7.452 -4.912 -0.707 1.00 0.41 H new ATOM 0 HD12 ILE B 88 6.886 -5.322 -2.343 1.00 0.41 H new ATOM 0 HD13 ILE B 88 8.616 -5.022 -2.048 1.00 0.41 H new ATOM 1078 N LEU B 89 6.809 -1.576 -6.159 1.00 0.33 N ATOM 1079 CA LEU B 89 6.970 -1.361 -7.622 1.00 0.41 C ATOM 1080 C LEU B 89 7.271 0.122 -7.879 1.00 0.44 C ATOM 1081 O LEU B 89 8.171 0.464 -8.620 1.00 0.51 O ATOM 1082 CB LEU B 89 5.680 -1.818 -8.341 1.00 0.44 C ATOM 1083 CG LEU B 89 5.078 -0.689 -9.188 1.00 0.76 C ATOM 1084 CD1 LEU B 89 6.017 -0.364 -10.351 1.00 1.14 C ATOM 1085 CD2 LEU B 89 3.722 -1.136 -9.740 1.00 1.06 C ATOM 0 H LEU B 89 5.919 -1.987 -5.877 1.00 0.33 H new ATOM 0 HA LEU B 89 7.802 -1.947 -8.013 1.00 0.41 H new ATOM 0 HB2 LEU B 89 5.901 -2.674 -8.978 1.00 0.44 H new ATOM 0 HB3 LEU B 89 4.949 -2.150 -7.603 1.00 0.44 H new ATOM 0 HG LEU B 89 4.947 0.198 -8.569 1.00 0.76 H new ATOM 0 HD11 LEU B 89 5.588 0.438 -10.952 1.00 1.14 H new ATOM 0 HD12 LEU B 89 6.984 -0.047 -9.960 1.00 1.14 H new ATOM 0 HD13 LEU B 89 6.149 -1.251 -10.971 1.00 1.14 H new ATOM 0 HD21 LEU B 89 3.292 -0.335 -10.342 1.00 1.06 H new ATOM 0 HD22 LEU B 89 3.856 -2.023 -10.359 1.00 1.06 H new ATOM 0 HD23 LEU B 89 3.051 -1.368 -8.913 1.00 1.06 H new ATOM 1097 N LEU B 90 6.524 1.004 -7.272 1.00 0.40 N ATOM 1098 CA LEU B 90 6.779 2.461 -7.487 1.00 0.47 C ATOM 1099 C LEU B 90 8.226 2.775 -7.111 1.00 0.51 C ATOM 1100 O LEU B 90 8.937 3.438 -7.840 1.00 0.60 O ATOM 1101 CB LEU B 90 5.840 3.296 -6.608 1.00 0.47 C ATOM 1102 CG LEU B 90 4.637 3.757 -7.435 1.00 1.14 C ATOM 1103 CD1 LEU B 90 3.624 4.451 -6.521 1.00 2.02 C ATOM 1104 CD2 LEU B 90 5.105 4.739 -8.512 1.00 1.67 C ATOM 0 H LEU B 90 5.754 0.783 -6.641 1.00 0.40 H new ATOM 0 HA LEU B 90 6.600 2.705 -8.534 1.00 0.47 H new ATOM 0 HB2 LEU B 90 5.503 2.706 -5.755 1.00 0.47 H new ATOM 0 HB3 LEU B 90 6.372 4.159 -6.208 1.00 0.47 H new ATOM 0 HG LEU B 90 4.169 2.893 -7.907 1.00 1.14 H new ATOM 0 HD11 LEU B 90 2.768 4.779 -7.110 1.00 2.02 H new ATOM 0 HD12 LEU B 90 3.290 3.754 -5.752 1.00 2.02 H new ATOM 0 HD13 LEU B 90 4.092 5.315 -6.049 1.00 2.02 H new ATOM 0 HD21 LEU B 90 4.249 5.068 -9.101 1.00 1.67 H new ATOM 0 HD22 LEU B 90 5.573 5.602 -8.039 1.00 1.67 H new ATOM 0 HD23 LEU B 90 5.827 4.247 -9.164 1.00 1.67 H new