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 120:sc= -0.948 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 180:sc= 0 (180deg=0) USER MOD Single : B 87 THR OG1 : rot 102:sc= -3.55! USER MOD ----------------------------------------------------------------- ATOM 207 N LEU A 75 -13.641 -1.561 3.139 1.00 0.72 N ATOM 208 CA LEU A 75 -12.556 -2.096 4.009 1.00 0.69 C ATOM 209 C LEU A 75 -11.457 -2.733 3.147 1.00 0.58 C ATOM 210 O LEU A 75 -10.288 -2.487 3.359 1.00 0.50 O ATOM 211 CB LEU A 75 -13.142 -3.102 5.035 1.00 0.82 C ATOM 212 CG LEU A 75 -12.383 -4.442 5.034 1.00 0.88 C ATOM 213 CD1 LEU A 75 -12.694 -5.197 6.327 1.00 0.87 C ATOM 214 CD2 LEU A 75 -12.843 -5.299 3.850 1.00 1.02 C ATOM 0 HA LEU A 75 -12.104 -1.279 4.571 1.00 0.69 H new ATOM 0 HB2 LEU A 75 -13.103 -2.665 6.033 1.00 0.82 H new ATOM 0 HB3 LEU A 75 -14.193 -3.281 4.806 1.00 0.82 H new ATOM 0 HG LEU A 75 -11.314 -4.246 4.955 1.00 0.88 H new ATOM 0 HD11 LEU A 75 -12.159 -6.147 6.331 1.00 0.87 H new ATOM 0 HD12 LEU A 75 -12.379 -4.599 7.182 1.00 0.87 H new ATOM 0 HD13 LEU A 75 -13.766 -5.384 6.390 1.00 0.87 H new ATOM 0 HD21 LEU A 75 -12.303 -6.246 3.854 1.00 1.02 H new ATOM 0 HD22 LEU A 75 -13.913 -5.491 3.934 1.00 1.02 H new ATOM 0 HD23 LEU A 75 -12.641 -4.771 2.918 1.00 1.02 H new ATOM 226 N ILE A 76 -11.797 -3.552 2.188 1.00 0.62 N ATOM 227 CA ILE A 76 -10.721 -4.172 1.364 1.00 0.57 C ATOM 228 C ILE A 76 -9.880 -3.068 0.718 1.00 0.45 C ATOM 229 O ILE A 76 -8.666 -3.070 0.800 1.00 0.38 O ATOM 230 CB ILE A 76 -11.346 -5.051 0.279 1.00 0.69 C ATOM 231 CG1 ILE A 76 -12.325 -6.033 0.925 1.00 0.91 C ATOM 232 CG2 ILE A 76 -10.243 -5.830 -0.439 1.00 0.76 C ATOM 233 CD1 ILE A 76 -12.965 -6.905 -0.155 1.00 1.10 C ATOM 0 H ILE A 76 -12.752 -3.814 1.943 1.00 0.62 H new ATOM 0 HA ILE A 76 -10.084 -4.789 1.998 1.00 0.57 H new ATOM 0 HB ILE A 76 -11.877 -4.426 -0.439 1.00 0.69 H new ATOM 0 HG12 ILE A 76 -11.803 -6.658 1.650 1.00 0.91 H new ATOM 0 HG13 ILE A 76 -13.096 -5.488 1.470 1.00 0.91 H new ATOM 0 HG21 ILE A 76 -10.685 -6.457 -1.213 1.00 0.76 H new ATOM 0 HG22 ILE A 76 -9.542 -5.131 -0.895 1.00 0.76 H new ATOM 0 HG23 ILE A 76 -9.715 -6.457 0.279 1.00 0.76 H new ATOM 0 HD11 ILE A 76 -13.662 -7.604 0.307 1.00 1.10 H new ATOM 0 HD12 ILE A 76 -13.501 -6.273 -0.863 1.00 1.10 H new ATOM 0 HD13 ILE A 76 -12.189 -7.461 -0.681 1.00 1.10 H new ATOM 245 N ILE A 77 -10.517 -2.099 0.113 1.00 0.44 N ATOM 246 CA ILE A 77 -9.747 -0.976 -0.491 1.00 0.36 C ATOM 247 C ILE A 77 -8.918 -0.321 0.611 1.00 0.28 C ATOM 248 O ILE A 77 -7.743 -0.051 0.454 1.00 0.25 O ATOM 249 CB ILE A 77 -10.703 0.041 -1.129 1.00 0.39 C ATOM 250 CG1 ILE A 77 -9.913 0.974 -2.049 1.00 1.21 C ATOM 251 CG2 ILE A 77 -11.393 0.867 -0.047 1.00 1.18 C ATOM 252 CD1 ILE A 77 -10.305 0.708 -3.503 1.00 1.58 C ATOM 0 H ILE A 77 -11.530 -2.038 0.012 1.00 0.44 H new ATOM 0 HA ILE A 77 -9.089 -1.349 -1.276 1.00 0.36 H new ATOM 0 HB ILE A 77 -11.458 -0.495 -1.704 1.00 0.39 H new ATOM 0 HG12 ILE A 77 -10.115 2.014 -1.791 1.00 1.21 H new ATOM 0 HG13 ILE A 77 -8.843 0.815 -1.915 1.00 1.21 H new ATOM 0 HG21 ILE A 77 -12.068 1.585 -0.512 1.00 1.18 H new ATOM 0 HG22 ILE A 77 -11.961 0.207 0.608 1.00 1.18 H new ATOM 0 HG23 ILE A 77 -10.643 1.401 0.537 1.00 1.18 H new ATOM 0 HD11 ILE A 77 -9.742 1.372 -4.159 1.00 1.58 H new ATOM 0 HD12 ILE A 77 -10.080 -0.328 -3.757 1.00 1.58 H new ATOM 0 HD13 ILE A 77 -11.372 0.890 -3.631 1.00 1.58 H new ATOM 264 N PHE A 78 -9.538 -0.062 1.732 1.00 0.31 N ATOM 265 CA PHE A 78 -8.820 0.582 2.869 1.00 0.32 C ATOM 266 C PHE A 78 -7.604 -0.259 3.260 1.00 0.30 C ATOM 267 O PHE A 78 -6.522 0.257 3.448 1.00 0.30 O ATOM 268 CB PHE A 78 -9.754 0.698 4.078 1.00 0.41 C ATOM 269 CG PHE A 78 -10.172 2.136 4.260 1.00 0.80 C ATOM 270 CD1 PHE A 78 -10.588 2.892 3.157 1.00 1.66 C ATOM 271 CD2 PHE A 78 -10.147 2.714 5.534 1.00 1.52 C ATOM 272 CE1 PHE A 78 -10.977 4.226 3.329 1.00 2.09 C ATOM 273 CE2 PHE A 78 -10.535 4.048 5.706 1.00 1.97 C ATOM 274 CZ PHE A 78 -10.950 4.804 4.604 1.00 1.95 C ATOM 0 H PHE A 78 -10.520 -0.271 1.909 1.00 0.31 H new ATOM 0 HA PHE A 78 -8.495 1.575 2.560 1.00 0.32 H new ATOM 0 HB2 PHE A 78 -10.632 0.069 3.933 1.00 0.41 H new ATOM 0 HB3 PHE A 78 -9.250 0.339 4.975 1.00 0.41 H new ATOM 0 HD1 PHE A 78 -10.609 2.446 2.174 1.00 1.66 H new ATOM 0 HD2 PHE A 78 -9.828 2.131 6.385 1.00 1.52 H new ATOM 0 HE1 PHE A 78 -11.298 4.809 2.478 1.00 2.09 H new ATOM 0 HE2 PHE A 78 -10.514 4.494 6.689 1.00 1.97 H new ATOM 0 HZ PHE A 78 -11.249 5.833 4.737 1.00 1.95 H new ATOM 284 N GLY A 79 -7.767 -1.548 3.395 1.00 0.31 N ATOM 285 CA GLY A 79 -6.608 -2.396 3.786 1.00 0.32 C ATOM 286 C GLY A 79 -5.478 -2.201 2.777 1.00 0.26 C ATOM 287 O GLY A 79 -4.340 -1.986 3.145 1.00 0.26 O ATOM 0 H GLY A 79 -8.646 -2.046 3.252 1.00 0.31 H new ATOM 0 HA2 GLY A 79 -6.268 -2.129 4.787 1.00 0.32 H new ATOM 0 HA3 GLY A 79 -6.904 -3.444 3.820 1.00 0.32 H new ATOM 291 N VAL A 80 -5.776 -2.254 1.506 1.00 0.23 N ATOM 292 CA VAL A 80 -4.700 -2.045 0.497 1.00 0.22 C ATOM 293 C VAL A 80 -4.056 -0.677 0.747 1.00 0.21 C ATOM 294 O VAL A 80 -2.846 -0.544 0.808 1.00 0.22 O ATOM 295 CB VAL A 80 -5.302 -2.089 -0.910 1.00 0.24 C ATOM 296 CG1 VAL A 80 -4.181 -2.003 -1.947 1.00 0.28 C ATOM 297 CG2 VAL A 80 -6.068 -3.406 -1.098 1.00 0.28 C ATOM 0 H VAL A 80 -6.706 -2.431 1.127 1.00 0.23 H new ATOM 0 HA VAL A 80 -3.947 -2.829 0.582 1.00 0.22 H new ATOM 0 HB VAL A 80 -5.984 -1.249 -1.039 1.00 0.24 H new ATOM 0 HG11 VAL A 80 -4.609 -2.034 -2.949 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -3.634 -1.069 -1.815 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -3.500 -2.844 -1.817 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -6.497 -3.438 -2.100 1.00 0.28 H new ATOM 0 HG22 VAL A 80 -5.385 -4.246 -0.969 1.00 0.28 H new ATOM 0 HG23 VAL A 80 -6.867 -3.471 -0.359 1.00 0.28 H new ATOM 307 N MET A 81 -4.864 0.335 0.917 1.00 0.22 N ATOM 308 CA MET A 81 -4.322 1.697 1.191 1.00 0.25 C ATOM 309 C MET A 81 -3.452 1.652 2.448 1.00 0.27 C ATOM 310 O MET A 81 -2.356 2.177 2.482 1.00 0.28 O ATOM 311 CB MET A 81 -5.481 2.674 1.407 1.00 0.29 C ATOM 312 CG MET A 81 -6.402 2.652 0.185 1.00 0.36 C ATOM 313 SD MET A 81 -6.186 4.180 -0.759 1.00 1.07 S ATOM 314 CE MET A 81 -7.368 5.189 0.168 1.00 1.70 C ATOM 0 H MET A 81 -5.882 0.276 0.878 1.00 0.22 H new ATOM 0 HA MET A 81 -3.722 2.028 0.343 1.00 0.25 H new ATOM 0 HB2 MET A 81 -6.040 2.400 2.302 1.00 0.29 H new ATOM 0 HB3 MET A 81 -5.096 3.681 1.568 1.00 0.29 H new ATOM 0 HG2 MET A 81 -6.173 1.790 -0.441 1.00 0.36 H new ATOM 0 HG3 MET A 81 -7.440 2.550 0.500 1.00 0.36 H new ATOM 0 HE1 MET A 81 -7.397 6.194 -0.253 1.00 1.70 H new ATOM 0 HE2 MET A 81 -8.359 4.740 0.103 1.00 1.70 H new ATOM 0 HE3 MET A 81 -7.061 5.242 1.213 1.00 1.70 H new ATOM 324 N ALA A 82 -3.945 1.031 3.485 1.00 0.28 N ATOM 325 CA ALA A 82 -3.171 0.948 4.755 1.00 0.32 C ATOM 326 C ALA A 82 -1.810 0.298 4.490 1.00 0.30 C ATOM 327 O ALA A 82 -0.793 0.783 4.943 1.00 0.30 O ATOM 328 CB ALA A 82 -3.959 0.143 5.800 1.00 0.37 C ATOM 0 H ALA A 82 -4.857 0.575 3.506 1.00 0.28 H new ATOM 0 HA ALA A 82 -3.009 1.953 5.144 1.00 0.32 H new ATOM 0 HB1 ALA A 82 -3.385 0.088 6.725 1.00 0.37 H new ATOM 0 HB2 ALA A 82 -4.913 0.634 5.993 1.00 0.37 H new ATOM 0 HB3 ALA A 82 -4.139 -0.864 5.424 1.00 0.37 H new ATOM 334 N GLY A 83 -1.766 -0.793 3.765 1.00 0.28 N ATOM 335 CA GLY A 83 -0.450 -1.433 3.503 1.00 0.27 C ATOM 336 C GLY A 83 0.470 -0.412 2.838 1.00 0.23 C ATOM 337 O GLY A 83 1.604 -0.235 3.235 1.00 0.23 O ATOM 0 H GLY A 83 -2.574 -1.259 3.351 1.00 0.28 H new ATOM 0 HA2 GLY A 83 -0.010 -1.787 4.435 1.00 0.27 H new ATOM 0 HA3 GLY A 83 -0.575 -2.304 2.859 1.00 0.27 H new ATOM 341 N VAL A 84 -0.012 0.279 1.838 1.00 0.21 N ATOM 342 CA VAL A 84 0.846 1.300 1.174 1.00 0.19 C ATOM 343 C VAL A 84 1.317 2.319 2.219 1.00 0.20 C ATOM 344 O VAL A 84 2.484 2.654 2.294 1.00 0.19 O ATOM 345 CB VAL A 84 0.039 2.019 0.092 1.00 0.22 C ATOM 346 CG1 VAL A 84 0.928 3.047 -0.610 1.00 0.28 C ATOM 347 CG2 VAL A 84 -0.464 0.998 -0.931 1.00 0.27 C ATOM 0 H VAL A 84 -0.953 0.181 1.457 1.00 0.21 H new ATOM 0 HA VAL A 84 1.709 0.813 0.719 1.00 0.19 H new ATOM 0 HB VAL A 84 -0.811 2.526 0.549 1.00 0.22 H new ATOM 0 HG11 VAL A 84 0.353 3.559 -1.381 1.00 0.28 H new ATOM 0 HG12 VAL A 84 1.288 3.774 0.118 1.00 0.28 H new ATOM 0 HG13 VAL A 84 1.778 2.541 -1.068 1.00 0.28 H new ATOM 0 HG21 VAL A 84 -1.039 1.509 -1.703 1.00 0.27 H new ATOM 0 HG22 VAL A 84 0.386 0.492 -1.388 1.00 0.27 H new ATOM 0 HG23 VAL A 84 -1.098 0.265 -0.432 1.00 0.27 H new ATOM 357 N ILE A 85 0.415 2.807 3.030 1.00 0.23 N ATOM 358 CA ILE A 85 0.800 3.798 4.074 1.00 0.27 C ATOM 359 C ILE A 85 1.885 3.207 4.978 1.00 0.27 C ATOM 360 O ILE A 85 2.876 3.845 5.272 1.00 0.28 O ATOM 361 CB ILE A 85 -0.425 4.151 4.920 1.00 0.33 C ATOM 362 CG1 ILE A 85 -1.447 4.890 4.054 1.00 0.67 C ATOM 363 CG2 ILE A 85 0.001 5.048 6.084 1.00 0.75 C ATOM 364 CD1 ILE A 85 -2.862 4.488 4.477 1.00 1.20 C ATOM 0 H ILE A 85 -0.575 2.560 3.013 1.00 0.23 H new ATOM 0 HA ILE A 85 1.183 4.696 3.589 1.00 0.27 H new ATOM 0 HB ILE A 85 -0.873 3.237 5.310 1.00 0.33 H new ATOM 0 HG12 ILE A 85 -1.317 5.967 4.159 1.00 0.67 H new ATOM 0 HG13 ILE A 85 -1.289 4.651 3.002 1.00 0.67 H new ATOM 0 HG21 ILE A 85 -0.871 5.300 6.687 1.00 0.75 H new ATOM 0 HG22 ILE A 85 0.729 4.522 6.701 1.00 0.75 H new ATOM 0 HG23 ILE A 85 0.449 5.962 5.694 1.00 0.75 H new ATOM 0 HD11 ILE A 85 -3.590 5.015 3.860 1.00 1.20 H new ATOM 0 HD12 ILE A 85 -2.988 3.413 4.349 1.00 1.20 H new ATOM 0 HD13 ILE A 85 -3.017 4.750 5.524 1.00 1.20 H new ATOM 376 N GLY A 86 1.703 1.994 5.431 1.00 0.29 N ATOM 377 CA GLY A 86 2.720 1.373 6.324 1.00 0.33 C ATOM 378 C GLY A 86 4.082 1.364 5.628 1.00 0.30 C ATOM 379 O GLY A 86 5.083 1.735 6.206 1.00 0.33 O ATOM 0 H GLY A 86 0.895 1.409 5.220 1.00 0.29 H new ATOM 0 HA2 GLY A 86 2.783 1.928 7.260 1.00 0.33 H new ATOM 0 HA3 GLY A 86 2.423 0.355 6.576 1.00 0.33 H new ATOM 383 N THR A 87 4.130 0.949 4.392 1.00 0.25 N ATOM 384 CA THR A 87 5.435 0.927 3.674 1.00 0.25 C ATOM 385 C THR A 87 6.037 2.334 3.685 1.00 0.26 C ATOM 386 O THR A 87 7.200 2.520 3.987 1.00 0.32 O ATOM 387 CB THR A 87 5.216 0.475 2.229 1.00 0.24 C ATOM 388 OG1 THR A 87 4.806 -0.886 2.216 1.00 0.34 O ATOM 389 CG2 THR A 87 6.519 0.623 1.442 1.00 0.31 C ATOM 0 H THR A 87 3.328 0.626 3.851 1.00 0.25 H new ATOM 0 HA THR A 87 6.115 0.233 4.169 1.00 0.25 H new ATOM 0 HB THR A 87 4.444 1.092 1.769 1.00 0.24 H new ATOM 0 HG1 THR A 87 3.923 -0.958 1.797 1.00 0.34 H new ATOM 0 HG21 THR A 87 6.361 0.301 0.413 1.00 0.31 H new ATOM 0 HG22 THR A 87 6.833 1.667 1.451 1.00 0.31 H new ATOM 0 HG23 THR A 87 7.293 0.007 1.900 1.00 0.31 H new ATOM 397 N ILE A 88 5.252 3.326 3.364 1.00 0.24 N ATOM 398 CA ILE A 88 5.775 4.720 3.361 1.00 0.33 C ATOM 399 C ILE A 88 6.338 5.059 4.745 1.00 0.39 C ATOM 400 O ILE A 88 7.422 5.592 4.872 1.00 0.47 O ATOM 401 CB ILE A 88 4.639 5.686 3.022 1.00 0.37 C ATOM 402 CG1 ILE A 88 4.082 5.346 1.637 1.00 0.39 C ATOM 403 CG2 ILE A 88 5.170 7.121 3.019 1.00 0.47 C ATOM 404 CD1 ILE A 88 2.988 6.347 1.264 1.00 0.49 C ATOM 0 H ILE A 88 4.270 3.230 3.104 1.00 0.24 H new ATOM 0 HA ILE A 88 6.566 4.811 2.617 1.00 0.33 H new ATOM 0 HB ILE A 88 3.849 5.594 3.767 1.00 0.37 H new ATOM 0 HG12 ILE A 88 4.881 5.372 0.896 1.00 0.39 H new ATOM 0 HG13 ILE A 88 3.679 4.333 1.635 1.00 0.39 H new ATOM 0 HG21 ILE A 88 4.359 7.808 2.777 1.00 0.47 H new ATOM 0 HG22 ILE A 88 5.570 7.363 4.004 1.00 0.47 H new ATOM 0 HG23 ILE A 88 5.960 7.215 2.274 1.00 0.47 H new ATOM 0 HD11 ILE A 88 2.593 6.103 0.278 1.00 0.49 H new ATOM 0 HD12 ILE A 88 2.185 6.299 1.999 1.00 0.49 H new ATOM 0 HD13 ILE A 88 3.406 7.354 1.249 1.00 0.49 H new ATOM 416 N LEU A 89 5.605 4.754 5.782 1.00 0.39 N ATOM 417 CA LEU A 89 6.093 5.058 7.156 1.00 0.49 C ATOM 418 C LEU A 89 7.450 4.376 7.377 1.00 0.53 C ATOM 419 O LEU A 89 8.385 4.979 7.864 1.00 0.62 O ATOM 420 CB LEU A 89 5.040 4.571 8.178 1.00 0.53 C ATOM 421 CG LEU A 89 5.657 3.630 9.221 1.00 0.59 C ATOM 422 CD1 LEU A 89 6.613 4.417 10.119 1.00 0.68 C ATOM 423 CD2 LEU A 89 4.547 3.018 10.077 1.00 0.65 C ATOM 0 H LEU A 89 4.689 4.307 5.736 1.00 0.39 H new ATOM 0 HA LEU A 89 6.232 6.131 7.287 1.00 0.49 H new ATOM 0 HB2 LEU A 89 4.595 5.430 8.680 1.00 0.53 H new ATOM 0 HB3 LEU A 89 4.235 4.056 7.654 1.00 0.53 H new ATOM 0 HG LEU A 89 6.205 2.837 8.712 1.00 0.59 H new ATOM 0 HD11 LEU A 89 7.051 3.748 10.860 1.00 0.68 H new ATOM 0 HD12 LEU A 89 7.406 4.854 9.512 1.00 0.68 H new ATOM 0 HD13 LEU A 89 6.065 5.211 10.627 1.00 0.68 H new ATOM 0 HD21 LEU A 89 4.986 2.350 10.818 1.00 0.65 H new ATOM 0 HD22 LEU A 89 3.999 3.812 10.584 1.00 0.65 H new ATOM 0 HD23 LEU A 89 3.864 2.456 9.440 1.00 0.65 H new ATOM 435 N LEU A 90 7.564 3.124 7.026 1.00 0.49 N ATOM 436 CA LEU A 90 8.860 2.414 7.225 1.00 0.57 C ATOM 437 C LEU A 90 9.969 3.170 6.493 1.00 0.60 C ATOM 438 O LEU A 90 11.027 3.418 7.037 1.00 0.71 O ATOM 439 CB LEU A 90 8.755 0.993 6.665 1.00 0.56 C ATOM 440 CG LEU A 90 7.708 0.208 7.458 1.00 1.24 C ATOM 441 CD1 LEU A 90 6.995 -0.777 6.530 1.00 1.76 C ATOM 442 CD2 LEU A 90 8.396 -0.563 8.586 1.00 1.92 C ATOM 0 H LEU A 90 6.819 2.564 6.612 1.00 0.49 H new ATOM 0 HA LEU A 90 9.091 2.368 8.289 1.00 0.57 H new ATOM 0 HB2 LEU A 90 8.479 1.026 5.611 1.00 0.56 H new ATOM 0 HB3 LEU A 90 9.722 0.494 6.726 1.00 0.56 H new ATOM 0 HG LEU A 90 6.980 0.900 7.881 1.00 1.24 H new ATOM 0 HD11 LEU A 90 6.249 -1.336 7.096 1.00 1.76 H new ATOM 0 HD12 LEU A 90 6.504 -0.229 5.726 1.00 1.76 H new ATOM 0 HD13 LEU A 90 7.722 -1.469 6.106 1.00 1.76 H new ATOM 0 HD21 LEU A 90 7.651 -1.123 9.151 1.00 1.92 H new ATOM 0 HD22 LEU A 90 9.125 -1.254 8.163 1.00 1.92 H new ATOM 0 HD23 LEU A 90 8.904 0.138 9.249 1.00 1.92 H new ATOM 454 N ILE A 91 9.738 3.543 5.266 1.00 0.55 N ATOM 455 CA ILE A 91 10.781 4.288 4.506 1.00 0.65 C ATOM 456 C ILE A 91 11.159 5.554 5.273 1.00 0.75 C ATOM 457 O ILE A 91 12.321 5.853 5.454 1.00 0.87 O ATOM 458 CB ILE A 91 10.241 4.663 3.125 1.00 0.63 C ATOM 459 CG1 ILE A 91 9.750 3.401 2.411 1.00 0.58 C ATOM 460 CG2 ILE A 91 11.353 5.311 2.299 1.00 0.75 C ATOM 461 CD1 ILE A 91 9.071 3.791 1.098 1.00 0.66 C ATOM 0 H ILE A 91 8.873 3.365 4.756 1.00 0.55 H new ATOM 0 HA ILE A 91 11.663 3.659 4.386 1.00 0.65 H new ATOM 0 HB ILE A 91 9.415 5.365 3.238 1.00 0.63 H new ATOM 0 HG12 ILE A 91 10.588 2.732 2.215 1.00 0.58 H new ATOM 0 HG13 ILE A 91 9.051 2.859 3.047 1.00 0.58 H new ATOM 0 HG21 ILE A 91 10.967 5.578 1.315 1.00 0.75 H new ATOM 0 HG22 ILE A 91 11.707 6.209 2.806 1.00 0.75 H new ATOM 0 HG23 ILE A 91 12.179 4.609 2.187 1.00 0.75 H new ATOM 0 HD11 ILE A 91 8.721 2.893 0.589 1.00 0.66 H new ATOM 0 HD12 ILE A 91 8.223 4.444 1.307 1.00 0.66 H new ATOM 0 HD13 ILE A 91 9.784 4.315 0.461 1.00 0.66 H new ATOM 473 N SER A 92 10.193 6.300 5.734 1.00 0.73 N ATOM 474 CA SER A 92 10.530 7.535 6.489 1.00 0.87 C ATOM 475 C SER A 92 11.414 7.154 7.676 1.00 0.94 C ATOM 476 O SER A 92 12.440 7.760 7.918 1.00 1.07 O ATOM 477 CB SER A 92 9.248 8.199 6.992 1.00 0.86 C ATOM 478 OG SER A 92 8.935 9.307 6.158 1.00 1.29 O ATOM 0 H SER A 92 9.197 6.110 5.622 1.00 0.73 H new ATOM 0 HA SER A 92 11.058 8.235 5.841 1.00 0.87 H new ATOM 0 HB2 SER A 92 8.427 7.482 6.987 1.00 0.86 H new ATOM 0 HB3 SER A 92 9.376 8.530 8.023 1.00 0.86 H new ATOM 0 HG SER A 92 8.113 9.734 6.477 1.00 1.29 H new ATOM 484 N TYR A 93 11.034 6.145 8.412 1.00 0.89 N ATOM 485 CA TYR A 93 11.868 5.722 9.570 1.00 1.00 C ATOM 486 C TYR A 93 13.280 5.384 9.083 1.00 1.05 C ATOM 487 O TYR A 93 14.262 5.817 9.653 1.00 1.18 O ATOM 488 CB TYR A 93 11.249 4.488 10.229 1.00 0.96 C ATOM 489 CG TYR A 93 11.985 4.187 11.513 1.00 1.27 C ATOM 490 CD1 TYR A 93 12.310 5.226 12.394 1.00 2.13 C ATOM 491 CD2 TYR A 93 12.344 2.870 11.822 1.00 1.62 C ATOM 492 CE1 TYR A 93 12.992 4.947 13.584 1.00 2.53 C ATOM 493 CE2 TYR A 93 13.026 2.590 13.011 1.00 1.95 C ATOM 494 CZ TYR A 93 13.350 3.629 13.893 1.00 2.15 C ATOM 495 OH TYR A 93 14.024 3.352 15.065 1.00 2.64 O ATOM 0 H TYR A 93 10.186 5.598 8.262 1.00 0.89 H new ATOM 0 HA TYR A 93 11.915 6.533 10.296 1.00 1.00 H new ATOM 0 HB2 TYR A 93 10.193 4.662 10.434 1.00 0.96 H new ATOM 0 HB3 TYR A 93 11.306 3.634 9.554 1.00 0.96 H new ATOM 0 HD1 TYR A 93 12.034 6.243 12.155 1.00 2.13 H new ATOM 0 HD2 TYR A 93 12.094 2.069 11.142 1.00 1.62 H new ATOM 0 HE1 TYR A 93 13.242 5.748 14.264 1.00 2.53 H new ATOM 0 HE2 TYR A 93 13.303 1.573 13.249 1.00 1.95 H new ATOM 0 HH TYR A 93 14.195 2.389 15.124 1.00 2.64 H new ATOM 505 N GLY A 94 13.392 4.617 8.027 1.00 0.97 N ATOM 506 CA GLY A 94 14.744 4.263 7.510 1.00 1.05 C ATOM 507 C GLY A 94 15.507 5.546 7.194 1.00 1.16 C ATOM 508 O GLY A 94 16.648 5.713 7.578 1.00 1.29 O ATOM 0 H GLY A 94 12.609 4.224 7.505 1.00 0.97 H new ATOM 0 HA2 GLY A 94 15.287 3.674 8.249 1.00 1.05 H new ATOM 0 HA3 GLY A 94 14.655 3.648 6.615 1.00 1.05 H new ATOM 512 N ILE A 95 14.882 6.463 6.507 1.00 1.14 N ATOM 513 CA ILE A 95 15.575 7.744 6.183 1.00 1.29 C ATOM 514 C ILE A 95 16.027 8.405 7.490 1.00 1.41 C ATOM 515 O ILE A 95 17.154 8.845 7.620 1.00 1.55 O ATOM 516 CB ILE A 95 14.615 8.676 5.430 1.00 1.28 C ATOM 517 CG1 ILE A 95 14.551 8.254 3.960 1.00 1.74 C ATOM 518 CG2 ILE A 95 15.116 10.121 5.516 1.00 1.77 C ATOM 519 CD1 ILE A 95 13.243 7.507 3.695 1.00 2.19 C ATOM 0 H ILE A 95 13.927 6.382 6.157 1.00 1.14 H new ATOM 0 HA ILE A 95 16.441 7.548 5.551 1.00 1.29 H new ATOM 0 HB ILE A 95 13.624 8.610 5.880 1.00 1.28 H new ATOM 0 HG12 ILE A 95 14.617 9.131 3.317 1.00 1.74 H new ATOM 0 HG13 ILE A 95 15.401 7.616 3.717 1.00 1.74 H new ATOM 0 HG21 ILE A 95 14.430 10.776 4.980 1.00 1.77 H new ATOM 0 HG22 ILE A 95 15.167 10.427 6.561 1.00 1.77 H new ATOM 0 HG23 ILE A 95 16.108 10.190 5.069 1.00 1.77 H new ATOM 0 HD11 ILE A 95 13.201 7.208 2.648 1.00 2.19 H new ATOM 0 HD12 ILE A 95 13.196 6.621 4.328 1.00 2.19 H new ATOM 0 HD13 ILE A 95 12.399 8.159 3.921 1.00 2.19 H new ATOM 531 N ARG A 96 15.155 8.474 8.458 1.00 1.37 N ATOM 532 CA ARG A 96 15.530 9.103 9.756 1.00 1.51 C ATOM 533 C ARG A 96 16.754 8.387 10.331 1.00 1.58 C ATOM 534 O ARG A 96 17.705 9.006 10.761 1.00 1.73 O ATOM 535 CB ARG A 96 14.363 8.981 10.740 1.00 1.46 C ATOM 536 CG ARG A 96 14.821 9.415 12.133 1.00 1.73 C ATOM 537 CD ARG A 96 13.806 10.394 12.722 1.00 2.03 C ATOM 538 NE ARG A 96 12.451 9.774 12.702 1.00 2.00 N ATOM 539 CZ ARG A 96 11.480 10.301 13.398 1.00 2.45 C ATOM 540 NH1 ARG A 96 11.437 10.131 14.692 1.00 2.76 N ATOM 541 NH2 ARG A 96 10.554 10.998 12.800 1.00 3.14 N ATOM 0 H ARG A 96 14.199 8.122 8.406 1.00 1.37 H new ATOM 0 HA ARG A 96 15.762 10.156 9.596 1.00 1.51 H new ATOM 0 HB2 ARG A 96 13.529 9.601 10.410 1.00 1.46 H new ATOM 0 HB3 ARG A 96 14.003 7.952 10.768 1.00 1.46 H new ATOM 0 HG2 ARG A 96 14.922 8.545 12.782 1.00 1.73 H new ATOM 0 HG3 ARG A 96 15.803 9.884 12.075 1.00 1.73 H new ATOM 0 HD2 ARG A 96 14.084 10.653 13.744 1.00 2.03 H new ATOM 0 HD3 ARG A 96 13.803 11.321 12.148 1.00 2.03 H new ATOM 0 HE ARG A 96 12.282 8.937 12.144 1.00 2.00 H new ATOM 0 HH11 ARG A 96 12.162 9.586 15.159 1.00 2.76 H new ATOM 0 HH12 ARG A 96 10.678 10.543 15.236 1.00 2.76 H new ATOM 0 HH21 ARG A 96 10.589 11.131 11.789 1.00 3.14 H new ATOM 0 HH22 ARG A 96 9.795 11.410 13.343 1.00 3.14 H new ATOM 555 N ARG A 97 16.735 7.084 10.341 1.00 1.50 N ATOM 556 CA ARG A 97 17.895 6.324 10.885 1.00 1.59 C ATOM 557 C ARG A 97 19.167 6.717 10.133 1.00 1.69 C ATOM 558 O ARG A 97 20.197 6.970 10.726 1.00 1.84 O ATOM 559 CB ARG A 97 17.652 4.822 10.730 1.00 1.50 C ATOM 560 CG ARG A 97 18.907 4.058 11.153 1.00 1.77 C ATOM 561 CD ARG A 97 18.773 2.586 10.752 1.00 2.23 C ATOM 562 NE ARG A 97 17.977 1.852 11.778 1.00 2.70 N ATOM 563 CZ ARG A 97 18.098 2.153 13.042 1.00 3.07 C ATOM 564 NH1 ARG A 97 19.274 2.134 13.607 1.00 3.56 N ATOM 565 NH2 ARG A 97 17.043 2.476 13.741 1.00 3.58 N ATOM 0 H ARG A 97 15.965 6.511 9.995 1.00 1.50 H new ATOM 0 HA ARG A 97 18.012 6.561 11.942 1.00 1.59 H new ATOM 0 HB2 ARG A 97 16.803 4.515 11.341 1.00 1.50 H new ATOM 0 HB3 ARG A 97 17.402 4.588 9.695 1.00 1.50 H new ATOM 0 HG2 ARG A 97 19.787 4.495 10.681 1.00 1.77 H new ATOM 0 HG3 ARG A 97 19.049 4.140 12.231 1.00 1.77 H new ATOM 0 HD2 ARG A 97 18.289 2.508 9.779 1.00 2.23 H new ATOM 0 HD3 ARG A 97 19.761 2.135 10.654 1.00 2.23 H new ATOM 0 HE ARG A 97 17.336 1.112 11.491 1.00 2.70 H new ATOM 0 HH11 ARG A 97 20.098 1.884 13.061 1.00 3.56 H new ATOM 0 HH12 ARG A 97 19.369 2.369 14.595 1.00 3.56 H new ATOM 0 HH21 ARG A 97 16.124 2.493 13.299 1.00 3.58 H new ATOM 0 HH22 ARG A 97 17.138 2.711 14.729 1.00 3.58 H new ATOM 946 N GLY B 79 -5.753 -7.633 -0.239 1.00 0.30 N ATOM 947 CA GLY B 79 -5.702 -6.211 -0.683 1.00 0.28 C ATOM 948 C GLY B 79 -4.571 -5.487 0.045 1.00 0.22 C ATOM 949 O GLY B 79 -3.772 -4.801 -0.561 1.00 0.23 O ATOM 0 HA2 GLY B 79 -5.545 -6.161 -1.760 1.00 0.28 H new ATOM 0 HA3 GLY B 79 -6.653 -5.721 -0.477 1.00 0.28 H new ATOM 953 N VAL B 80 -4.483 -5.638 1.339 1.00 0.22 N ATOM 954 CA VAL B 80 -3.386 -4.959 2.081 1.00 0.23 C ATOM 955 C VAL B 80 -2.041 -5.411 1.503 1.00 0.22 C ATOM 956 O VAL B 80 -1.173 -4.610 1.204 1.00 0.23 O ATOM 957 CB VAL B 80 -3.478 -5.326 3.563 1.00 0.27 C ATOM 958 CG1 VAL B 80 -2.315 -4.685 4.323 1.00 0.33 C ATOM 959 CG2 VAL B 80 -4.805 -4.806 4.127 1.00 0.30 C ATOM 0 H VAL B 80 -5.118 -6.197 1.909 1.00 0.22 H new ATOM 0 HA VAL B 80 -3.474 -3.877 1.979 1.00 0.23 H new ATOM 0 HB VAL B 80 -3.429 -6.409 3.676 1.00 0.27 H new ATOM 0 HG11 VAL B 80 -2.382 -4.947 5.379 1.00 0.33 H new ATOM 0 HG12 VAL B 80 -1.371 -5.049 3.918 1.00 0.33 H new ATOM 0 HG13 VAL B 80 -2.363 -3.601 4.215 1.00 0.33 H new ATOM 0 HG21 VAL B 80 -4.877 -5.064 5.184 1.00 0.30 H new ATOM 0 HG22 VAL B 80 -4.849 -3.723 4.014 1.00 0.30 H new ATOM 0 HG23 VAL B 80 -5.634 -5.261 3.585 1.00 0.30 H new ATOM 969 N MET B 81 -1.873 -6.695 1.327 1.00 0.22 N ATOM 970 CA MET B 81 -0.602 -7.218 0.752 1.00 0.23 C ATOM 971 C MET B 81 -0.361 -6.589 -0.620 1.00 0.24 C ATOM 972 O MET B 81 0.723 -6.133 -0.927 1.00 0.25 O ATOM 973 CB MET B 81 -0.695 -8.738 0.608 1.00 0.26 C ATOM 974 CG MET B 81 -0.639 -9.387 1.992 1.00 0.32 C ATOM 975 SD MET B 81 -0.002 -11.074 1.843 1.00 1.15 S ATOM 976 CE MET B 81 -1.532 -11.843 1.257 1.00 1.83 C ATOM 0 H MET B 81 -2.566 -7.407 1.559 1.00 0.22 H new ATOM 0 HA MET B 81 0.225 -6.965 1.415 1.00 0.23 H new ATOM 0 HB2 MET B 81 -1.623 -9.010 0.105 1.00 0.26 H new ATOM 0 HB3 MET B 81 0.123 -9.106 -0.011 1.00 0.26 H new ATOM 0 HG2 MET B 81 0.001 -8.803 2.654 1.00 0.32 H new ATOM 0 HG3 MET B 81 -1.633 -9.400 2.439 1.00 0.32 H new ATOM 0 HE1 MET B 81 -1.365 -12.908 1.096 1.00 1.83 H new ATOM 0 HE2 MET B 81 -2.316 -11.707 2.002 1.00 1.83 H new ATOM 0 HE3 MET B 81 -1.837 -11.378 0.320 1.00 1.83 H new ATOM 986 N ALA B 82 -1.368 -6.571 -1.451 1.00 0.25 N ATOM 987 CA ALA B 82 -1.207 -5.984 -2.809 1.00 0.27 C ATOM 988 C ALA B 82 -0.736 -4.531 -2.700 1.00 0.26 C ATOM 989 O ALA B 82 0.175 -4.121 -3.390 1.00 0.27 O ATOM 990 CB ALA B 82 -2.534 -6.062 -3.581 1.00 0.31 C ATOM 0 H ALA B 82 -2.297 -6.939 -1.246 1.00 0.25 H new ATOM 0 HA ALA B 82 -0.455 -6.554 -3.354 1.00 0.27 H new ATOM 0 HB1 ALA B 82 -2.404 -5.630 -4.573 1.00 0.31 H new ATOM 0 HB2 ALA B 82 -2.839 -7.104 -3.677 1.00 0.31 H new ATOM 0 HB3 ALA B 82 -3.302 -5.508 -3.041 1.00 0.31 H new ATOM 996 N GLY B 83 -1.337 -3.736 -1.848 1.00 0.25 N ATOM 997 CA GLY B 83 -0.891 -2.321 -1.737 1.00 0.26 C ATOM 998 C GLY B 83 0.599 -2.288 -1.395 1.00 0.24 C ATOM 999 O GLY B 83 1.370 -1.576 -2.009 1.00 0.24 O ATOM 0 H GLY B 83 -2.106 -4.005 -1.234 1.00 0.25 H new ATOM 0 HA2 GLY B 83 -1.073 -1.795 -2.674 1.00 0.26 H new ATOM 0 HA3 GLY B 83 -1.465 -1.806 -0.966 1.00 0.26 H new ATOM 1003 N VAL B 84 1.016 -3.061 -0.429 1.00 0.22 N ATOM 1004 CA VAL B 84 2.464 -3.067 -0.071 1.00 0.21 C ATOM 1005 C VAL B 84 3.294 -3.440 -1.306 1.00 0.21 C ATOM 1006 O VAL B 84 4.273 -2.793 -1.627 1.00 0.21 O ATOM 1007 CB VAL B 84 2.710 -4.094 1.037 1.00 0.23 C ATOM 1008 CG1 VAL B 84 4.180 -4.055 1.453 1.00 0.28 C ATOM 1009 CG2 VAL B 84 1.831 -3.761 2.245 1.00 0.31 C ATOM 0 H VAL B 84 0.424 -3.682 0.123 1.00 0.22 H new ATOM 0 HA VAL B 84 2.757 -2.077 0.278 1.00 0.21 H new ATOM 0 HB VAL B 84 2.463 -5.090 0.669 1.00 0.23 H new ATOM 0 HG11 VAL B 84 4.354 -4.787 2.242 1.00 0.28 H new ATOM 0 HG12 VAL B 84 4.808 -4.291 0.594 1.00 0.28 H new ATOM 0 HG13 VAL B 84 4.428 -3.059 1.820 1.00 0.28 H new ATOM 0 HG21 VAL B 84 2.006 -4.492 3.035 1.00 0.31 H new ATOM 0 HG22 VAL B 84 2.079 -2.765 2.612 1.00 0.31 H new ATOM 0 HG23 VAL B 84 0.782 -3.789 1.950 1.00 0.31 H new ATOM 1019 N ILE B 85 2.908 -4.477 -2.001 1.00 0.23 N ATOM 1020 CA ILE B 85 3.667 -4.896 -3.214 1.00 0.25 C ATOM 1021 C ILE B 85 3.737 -3.742 -4.218 1.00 0.26 C ATOM 1022 O ILE B 85 4.782 -3.444 -4.762 1.00 0.26 O ATOM 1023 CB ILE B 85 2.970 -6.092 -3.864 1.00 0.30 C ATOM 1024 CG1 ILE B 85 3.157 -7.328 -2.982 1.00 0.32 C ATOM 1025 CG2 ILE B 85 3.584 -6.354 -5.242 1.00 0.40 C ATOM 1026 CD1 ILE B 85 2.543 -8.547 -3.674 1.00 1.06 C ATOM 0 H ILE B 85 2.096 -5.054 -1.779 1.00 0.23 H new ATOM 0 HA ILE B 85 4.679 -5.174 -2.920 1.00 0.25 H new ATOM 0 HB ILE B 85 1.907 -5.878 -3.974 1.00 0.30 H new ATOM 0 HG12 ILE B 85 4.217 -7.498 -2.796 1.00 0.32 H new ATOM 0 HG13 ILE B 85 2.685 -7.171 -2.012 1.00 0.32 H new ATOM 0 HG21 ILE B 85 3.087 -7.206 -5.705 1.00 0.40 H new ATOM 0 HG22 ILE B 85 3.456 -5.473 -5.871 1.00 0.40 H new ATOM 0 HG23 ILE B 85 4.647 -6.569 -5.132 1.00 0.40 H new ATOM 0 HD11 ILE B 85 2.676 -9.428 -3.046 1.00 1.06 H new ATOM 0 HD12 ILE B 85 1.479 -8.375 -3.837 1.00 1.06 H new ATOM 0 HD13 ILE B 85 3.036 -8.708 -4.633 1.00 1.06 H new ATOM 1038 N GLY B 86 2.630 -3.098 -4.483 1.00 0.27 N ATOM 1039 CA GLY B 86 2.640 -1.978 -5.466 1.00 0.30 C ATOM 1040 C GLY B 86 3.653 -0.918 -5.035 1.00 0.27 C ATOM 1041 O GLY B 86 4.450 -0.455 -5.826 1.00 0.29 O ATOM 0 H GLY B 86 1.723 -3.299 -4.062 1.00 0.27 H new ATOM 0 HA2 GLY B 86 2.894 -2.354 -6.457 1.00 0.30 H new ATOM 0 HA3 GLY B 86 1.646 -1.536 -5.538 1.00 0.30 H new ATOM 1045 N THR B 87 3.635 -0.529 -3.791 1.00 0.24 N ATOM 1046 CA THR B 87 4.609 0.501 -3.332 1.00 0.24 C ATOM 1047 C THR B 87 6.031 0.011 -3.612 1.00 0.24 C ATOM 1048 O THR B 87 6.854 0.731 -4.144 1.00 0.28 O ATOM 1049 CB THR B 87 4.434 0.733 -1.828 1.00 0.25 C ATOM 1050 OG1 THR B 87 3.204 1.404 -1.596 1.00 0.32 O ATOM 1051 CG2 THR B 87 5.592 1.583 -1.302 1.00 0.28 C ATOM 0 H THR B 87 2.994 -0.876 -3.077 1.00 0.24 H new ATOM 0 HA THR B 87 4.433 1.435 -3.865 1.00 0.24 H new ATOM 0 HB THR B 87 4.428 -0.226 -1.309 1.00 0.25 H new ATOM 0 HG1 THR B 87 2.535 0.761 -1.281 1.00 0.32 H new ATOM 0 HG21 THR B 87 5.466 1.747 -0.232 1.00 0.28 H new ATOM 0 HG22 THR B 87 6.534 1.065 -1.481 1.00 0.28 H new ATOM 0 HG23 THR B 87 5.602 2.543 -1.818 1.00 0.28 H new ATOM 1059 N ILE B 88 6.323 -1.211 -3.260 1.00 0.23 N ATOM 1060 CA ILE B 88 7.689 -1.752 -3.506 1.00 0.29 C ATOM 1061 C ILE B 88 8.021 -1.663 -4.999 1.00 0.33 C ATOM 1062 O ILE B 88 9.086 -1.220 -5.384 1.00 0.40 O ATOM 1063 CB ILE B 88 7.745 -3.213 -3.054 1.00 0.33 C ATOM 1064 CG1 ILE B 88 7.412 -3.293 -1.561 1.00 0.34 C ATOM 1065 CG2 ILE B 88 9.149 -3.769 -3.293 1.00 0.40 C ATOM 1066 CD1 ILE B 88 7.540 -4.741 -1.084 1.00 0.41 C ATOM 0 H ILE B 88 5.674 -1.858 -2.812 1.00 0.23 H new ATOM 0 HA ILE B 88 8.416 -1.167 -2.943 1.00 0.29 H new ATOM 0 HB ILE B 88 7.023 -3.799 -3.623 1.00 0.33 H new ATOM 0 HG12 ILE B 88 8.086 -2.651 -0.993 1.00 0.34 H new ATOM 0 HG13 ILE B 88 6.400 -2.929 -1.384 1.00 0.34 H new ATOM 0 HG21 ILE B 88 9.188 -4.810 -2.971 1.00 0.40 H new ATOM 0 HG22 ILE B 88 9.388 -3.709 -4.355 1.00 0.40 H new ATOM 0 HG23 ILE B 88 9.873 -3.186 -2.724 1.00 0.40 H new ATOM 0 HD11 ILE B 88 7.303 -4.796 -0.022 1.00 0.41 H new ATOM 0 HD12 ILE B 88 6.848 -5.371 -1.644 1.00 0.41 H new ATOM 0 HD13 ILE B 88 8.560 -5.089 -1.247 1.00 0.41 H new ATOM 1078 N LEU B 89 7.118 -2.083 -5.843 1.00 0.33 N ATOM 1079 CA LEU B 89 7.379 -2.028 -7.308 1.00 0.41 C ATOM 1080 C LEU B 89 7.697 -0.583 -7.719 1.00 0.44 C ATOM 1081 O LEU B 89 8.641 -0.326 -8.439 1.00 0.51 O ATOM 1082 CB LEU B 89 6.144 -2.577 -8.059 1.00 0.44 C ATOM 1083 CG LEU B 89 5.647 -1.590 -9.124 1.00 0.76 C ATOM 1084 CD1 LEU B 89 6.656 -1.526 -10.273 1.00 1.14 C ATOM 1085 CD2 LEU B 89 4.294 -2.060 -9.662 1.00 1.06 C ATOM 0 H LEU B 89 6.209 -2.463 -5.579 1.00 0.33 H new ATOM 0 HA LEU B 89 8.240 -2.644 -7.567 1.00 0.41 H new ATOM 0 HB2 LEU B 89 6.397 -3.526 -8.531 1.00 0.44 H new ATOM 0 HB3 LEU B 89 5.344 -2.778 -7.347 1.00 0.44 H new ATOM 0 HG LEU B 89 5.539 -0.601 -8.679 1.00 0.76 H new ATOM 0 HD11 LEU B 89 6.302 -0.825 -11.029 1.00 1.14 H new ATOM 0 HD12 LEU B 89 7.621 -1.192 -9.892 1.00 1.14 H new ATOM 0 HD13 LEU B 89 6.764 -2.515 -10.718 1.00 1.14 H new ATOM 0 HD21 LEU B 89 3.940 -1.360 -10.419 1.00 1.06 H new ATOM 0 HD22 LEU B 89 4.403 -3.049 -10.106 1.00 1.06 H new ATOM 0 HD23 LEU B 89 3.574 -2.106 -8.845 1.00 1.06 H new ATOM 1097 N LEU B 90 6.911 0.359 -7.273 1.00 0.40 N ATOM 1098 CA LEU B 90 7.169 1.781 -7.650 1.00 0.47 C ATOM 1099 C LEU B 90 8.587 2.172 -7.229 1.00 0.51 C ATOM 1100 O LEU B 90 9.333 2.752 -7.994 1.00 0.60 O ATOM 1101 CB LEU B 90 6.159 2.689 -6.942 1.00 0.47 C ATOM 1102 CG LEU B 90 6.573 4.152 -7.117 1.00 1.14 C ATOM 1103 CD1 LEU B 90 6.573 4.512 -8.603 1.00 2.02 C ATOM 1104 CD2 LEU B 90 5.583 5.054 -6.375 1.00 1.67 C ATOM 0 H LEU B 90 6.105 0.208 -6.667 1.00 0.40 H new ATOM 0 HA LEU B 90 7.066 1.894 -8.729 1.00 0.47 H new ATOM 0 HB2 LEU B 90 5.162 2.531 -7.353 1.00 0.47 H new ATOM 0 HB3 LEU B 90 6.110 2.439 -5.882 1.00 0.47 H new ATOM 0 HG LEU B 90 7.574 4.295 -6.710 1.00 1.14 H new ATOM 0 HD11 LEU B 90 6.868 5.554 -8.725 1.00 2.02 H new ATOM 0 HD12 LEU B 90 7.278 3.871 -9.133 1.00 2.02 H new ATOM 0 HD13 LEU B 90 5.573 4.368 -9.012 1.00 2.02 H new ATOM 0 HD21 LEU B 90 5.877 6.096 -6.499 1.00 1.67 H new ATOM 0 HD22 LEU B 90 4.582 4.908 -6.782 1.00 1.67 H new ATOM 0 HD23 LEU B 90 5.584 4.800 -5.315 1.00 1.67 H new