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 149:sc= -0.147 (180deg=-1.38) USER MOD Single : A 87 THR OG1 : rot 72:sc= -0.611 USER MOD Single : A 92 SER OG : rot 180:sc= 0.0434 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : B 81 MET CE :methyl -171:sc= 0 (180deg=-0.164) USER MOD Single : B 87 THR OG1 : rot 77:sc= 0.15 USER MOD ----------------------------------------------------------------- ATOM 207 N LEU A 75 -13.797 -2.012 2.937 1.00 0.72 N ATOM 208 CA LEU A 75 -12.744 -2.486 3.883 1.00 0.69 C ATOM 209 C LEU A 75 -11.543 -3.018 3.101 1.00 0.58 C ATOM 210 O LEU A 75 -10.412 -2.686 3.396 1.00 0.50 O ATOM 211 CB LEU A 75 -13.308 -3.596 4.777 1.00 0.82 C ATOM 212 CG LEU A 75 -12.539 -3.624 6.101 1.00 0.88 C ATOM 213 CD1 LEU A 75 -12.873 -4.908 6.862 1.00 0.87 C ATOM 214 CD2 LEU A 75 -11.036 -3.578 5.821 1.00 1.02 C ATOM 0 HA LEU A 75 -12.425 -1.650 4.506 1.00 0.69 H new ATOM 0 HB2 LEU A 75 -14.368 -3.424 4.963 1.00 0.82 H new ATOM 0 HB3 LEU A 75 -13.225 -4.560 4.275 1.00 0.82 H new ATOM 0 HG LEU A 75 -12.825 -2.760 6.701 1.00 0.88 H new ATOM 0 HD11 LEU A 75 -12.325 -4.926 7.804 1.00 0.87 H new ATOM 0 HD12 LEU A 75 -13.943 -4.943 7.065 1.00 0.87 H new ATOM 0 HD13 LEU A 75 -12.589 -5.772 6.261 1.00 0.87 H new ATOM 0 HD21 LEU A 75 -10.489 -3.598 6.764 1.00 1.02 H new ATOM 0 HD22 LEU A 75 -10.752 -4.441 5.218 1.00 1.02 H new ATOM 0 HD23 LEU A 75 -10.794 -2.663 5.281 1.00 1.02 H new ATOM 226 N ILE A 76 -11.764 -3.837 2.110 1.00 0.62 N ATOM 227 CA ILE A 76 -10.608 -4.365 1.336 1.00 0.57 C ATOM 228 C ILE A 76 -9.813 -3.186 0.774 1.00 0.45 C ATOM 229 O ILE A 76 -8.607 -3.118 0.907 1.00 0.38 O ATOM 230 CB ILE A 76 -11.122 -5.242 0.194 1.00 0.69 C ATOM 231 CG1 ILE A 76 -11.973 -6.370 0.779 1.00 0.91 C ATOM 232 CG2 ILE A 76 -9.938 -5.838 -0.568 1.00 0.76 C ATOM 233 CD1 ILE A 76 -12.804 -7.010 -0.329 1.00 1.10 C ATOM 0 H ILE A 76 -12.683 -4.160 1.806 1.00 0.62 H new ATOM 0 HA ILE A 76 -9.965 -4.964 1.981 1.00 0.57 H new ATOM 0 HB ILE A 76 -11.722 -4.642 -0.490 1.00 0.69 H new ATOM 0 HG12 ILE A 76 -11.332 -7.118 1.246 1.00 0.91 H new ATOM 0 HG13 ILE A 76 -12.627 -5.979 1.559 1.00 0.91 H new ATOM 0 HG21 ILE A 76 -10.306 -6.463 -1.382 1.00 0.76 H new ATOM 0 HG22 ILE A 76 -9.326 -5.034 -0.977 1.00 0.76 H new ATOM 0 HG23 ILE A 76 -9.336 -6.443 0.110 1.00 0.76 H new ATOM 0 HD11 ILE A 76 -13.410 -7.814 0.089 1.00 1.10 H new ATOM 0 HD12 ILE A 76 -13.455 -6.259 -0.775 1.00 1.10 H new ATOM 0 HD13 ILE A 76 -12.141 -7.415 -1.093 1.00 1.10 H new ATOM 245 N ILE A 77 -10.484 -2.240 0.175 1.00 0.44 N ATOM 246 CA ILE A 77 -9.768 -1.050 -0.359 1.00 0.36 C ATOM 247 C ILE A 77 -9.012 -0.384 0.796 1.00 0.28 C ATOM 248 O ILE A 77 -7.850 -0.046 0.682 1.00 0.25 O ATOM 249 CB ILE A 77 -10.788 -0.074 -0.972 1.00 0.39 C ATOM 250 CG1 ILE A 77 -11.074 -0.474 -2.426 1.00 1.21 C ATOM 251 CG2 ILE A 77 -10.235 1.355 -0.952 1.00 1.18 C ATOM 252 CD1 ILE A 77 -11.242 -1.994 -2.527 1.00 1.58 C ATOM 0 H ILE A 77 -11.494 -2.241 0.033 1.00 0.44 H new ATOM 0 HA ILE A 77 -9.061 -1.342 -1.135 1.00 0.36 H new ATOM 0 HB ILE A 77 -11.705 -0.115 -0.385 1.00 0.39 H new ATOM 0 HG12 ILE A 77 -11.977 0.024 -2.778 1.00 1.21 H new ATOM 0 HG13 ILE A 77 -10.258 -0.146 -3.070 1.00 1.21 H new ATOM 0 HG21 ILE A 77 -10.967 2.035 -1.389 1.00 1.18 H new ATOM 0 HG22 ILE A 77 -10.032 1.652 0.077 1.00 1.18 H new ATOM 0 HG23 ILE A 77 -9.312 1.396 -1.530 1.00 1.18 H new ATOM 0 HD11 ILE A 77 -11.445 -2.270 -3.562 1.00 1.58 H new ATOM 0 HD12 ILE A 77 -10.327 -2.484 -2.193 1.00 1.58 H new ATOM 0 HD13 ILE A 77 -12.074 -2.311 -1.898 1.00 1.58 H new ATOM 264 N PHE A 78 -9.674 -0.195 1.907 1.00 0.31 N ATOM 265 CA PHE A 78 -9.009 0.452 3.077 1.00 0.32 C ATOM 266 C PHE A 78 -7.764 -0.342 3.470 1.00 0.30 C ATOM 267 O PHE A 78 -6.707 0.216 3.683 1.00 0.30 O ATOM 268 CB PHE A 78 -9.973 0.502 4.269 1.00 0.41 C ATOM 269 CG PHE A 78 -10.520 1.901 4.415 1.00 0.80 C ATOM 270 CD1 PHE A 78 -9.769 2.880 5.076 1.00 1.52 C ATOM 271 CD2 PHE A 78 -11.779 2.219 3.891 1.00 1.66 C ATOM 272 CE1 PHE A 78 -10.275 4.178 5.213 1.00 1.97 C ATOM 273 CE2 PHE A 78 -12.286 3.517 4.028 1.00 2.09 C ATOM 274 CZ PHE A 78 -11.534 4.496 4.690 1.00 1.95 C ATOM 0 H PHE A 78 -10.648 -0.461 2.055 1.00 0.31 H new ATOM 0 HA PHE A 78 -8.723 1.467 2.800 1.00 0.32 H new ATOM 0 HB2 PHE A 78 -10.789 -0.205 4.121 1.00 0.41 H new ATOM 0 HB3 PHE A 78 -9.456 0.205 5.181 1.00 0.41 H new ATOM 0 HD1 PHE A 78 -8.798 2.634 5.481 1.00 1.52 H new ATOM 0 HD2 PHE A 78 -12.359 1.464 3.381 1.00 1.66 H new ATOM 0 HE1 PHE A 78 -9.695 4.933 5.722 1.00 1.97 H new ATOM 0 HE2 PHE A 78 -13.257 3.763 3.623 1.00 2.09 H new ATOM 0 HZ PHE A 78 -11.926 5.497 4.797 1.00 1.95 H new ATOM 284 N GLY A 79 -7.872 -1.640 3.575 1.00 0.31 N ATOM 285 CA GLY A 79 -6.680 -2.445 3.961 1.00 0.32 C ATOM 286 C GLY A 79 -5.552 -2.180 2.966 1.00 0.26 C ATOM 287 O GLY A 79 -4.425 -1.928 3.345 1.00 0.26 O ATOM 0 H GLY A 79 -8.727 -2.172 3.412 1.00 0.31 H new ATOM 0 HA2 GLY A 79 -6.360 -2.183 4.970 1.00 0.32 H new ATOM 0 HA3 GLY A 79 -6.930 -3.506 3.971 1.00 0.32 H new ATOM 291 N VAL A 80 -5.845 -2.222 1.694 1.00 0.23 N ATOM 292 CA VAL A 80 -4.783 -1.958 0.685 1.00 0.22 C ATOM 293 C VAL A 80 -4.182 -0.573 0.936 1.00 0.21 C ATOM 294 O VAL A 80 -2.978 -0.403 0.980 1.00 0.22 O ATOM 295 CB VAL A 80 -5.392 -2.019 -0.717 1.00 0.24 C ATOM 296 CG1 VAL A 80 -4.293 -1.816 -1.762 1.00 0.28 C ATOM 297 CG2 VAL A 80 -6.048 -3.388 -0.925 1.00 0.28 C ATOM 0 H VAL A 80 -6.769 -2.427 1.313 1.00 0.23 H new ATOM 0 HA VAL A 80 -3.998 -2.709 0.767 1.00 0.22 H new ATOM 0 HB VAL A 80 -6.141 -1.234 -0.823 1.00 0.24 H new ATOM 0 HG11 VAL A 80 -4.728 -1.860 -2.761 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -3.824 -0.843 -1.613 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -3.543 -2.600 -1.658 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -6.483 -3.435 -1.923 1.00 0.28 H new ATOM 0 HG22 VAL A 80 -5.297 -4.171 -0.819 1.00 0.28 H new ATOM 0 HG23 VAL A 80 -6.831 -3.533 -0.181 1.00 0.28 H new ATOM 307 N MET A 81 -5.015 0.417 1.120 1.00 0.22 N ATOM 308 CA MET A 81 -4.496 1.788 1.387 1.00 0.25 C ATOM 309 C MET A 81 -3.605 1.758 2.628 1.00 0.27 C ATOM 310 O MET A 81 -2.514 2.294 2.639 1.00 0.28 O ATOM 311 CB MET A 81 -5.672 2.737 1.627 1.00 0.29 C ATOM 312 CG MET A 81 -6.389 3.010 0.304 1.00 0.36 C ATOM 313 SD MET A 81 -7.941 3.882 0.627 1.00 1.07 S ATOM 314 CE MET A 81 -7.220 5.339 1.423 1.00 1.70 C ATOM 0 H MET A 81 -6.031 0.334 1.097 1.00 0.22 H new ATOM 0 HA MET A 81 -3.917 2.134 0.531 1.00 0.25 H new ATOM 0 HB2 MET A 81 -6.366 2.299 2.344 1.00 0.29 H new ATOM 0 HB3 MET A 81 -5.316 3.672 2.059 1.00 0.29 H new ATOM 0 HG2 MET A 81 -5.753 3.607 -0.350 1.00 0.36 H new ATOM 0 HG3 MET A 81 -6.588 2.072 -0.214 1.00 0.36 H new ATOM 0 HE1 MET A 81 -7.844 6.210 1.222 1.00 1.70 H new ATOM 0 HE2 MET A 81 -7.162 5.175 2.499 1.00 1.70 H new ATOM 0 HE3 MET A 81 -6.219 5.511 1.028 1.00 1.70 H new ATOM 324 N ALA A 82 -4.068 1.135 3.677 1.00 0.28 N ATOM 325 CA ALA A 82 -3.262 1.064 4.926 1.00 0.32 C ATOM 326 C ALA A 82 -1.902 0.418 4.633 1.00 0.30 C ATOM 327 O ALA A 82 -0.876 0.909 5.061 1.00 0.30 O ATOM 328 CB ALA A 82 -4.017 0.265 5.999 1.00 0.37 C ATOM 0 H ALA A 82 -4.975 0.670 3.722 1.00 0.28 H new ATOM 0 HA ALA A 82 -3.096 2.074 5.301 1.00 0.32 H new ATOM 0 HB1 ALA A 82 -3.417 0.220 6.908 1.00 0.37 H new ATOM 0 HB2 ALA A 82 -4.967 0.753 6.215 1.00 0.37 H new ATOM 0 HB3 ALA A 82 -4.203 -0.746 5.636 1.00 0.37 H new ATOM 334 N GLY A 83 -1.875 -0.680 3.916 1.00 0.28 N ATOM 335 CA GLY A 83 -0.568 -1.331 3.624 1.00 0.27 C ATOM 336 C GLY A 83 0.354 -0.334 2.923 1.00 0.23 C ATOM 337 O GLY A 83 1.504 -0.179 3.285 1.00 0.23 O ATOM 0 H GLY A 83 -2.694 -1.146 3.526 1.00 0.28 H new ATOM 0 HA2 GLY A 83 -0.108 -1.679 4.549 1.00 0.27 H new ATOM 0 HA3 GLY A 83 -0.719 -2.208 2.994 1.00 0.27 H new ATOM 341 N VAL A 84 -0.137 0.349 1.925 1.00 0.21 N ATOM 342 CA VAL A 84 0.725 1.336 1.217 1.00 0.19 C ATOM 343 C VAL A 84 1.254 2.366 2.221 1.00 0.20 C ATOM 344 O VAL A 84 2.430 2.675 2.244 1.00 0.19 O ATOM 345 CB VAL A 84 -0.092 2.049 0.138 1.00 0.22 C ATOM 346 CG1 VAL A 84 0.741 3.177 -0.473 1.00 0.28 C ATOM 347 CG2 VAL A 84 -0.472 1.048 -0.958 1.00 0.27 C ATOM 0 H VAL A 84 -1.090 0.267 1.572 1.00 0.21 H new ATOM 0 HA VAL A 84 1.563 0.817 0.753 1.00 0.19 H new ATOM 0 HB VAL A 84 -0.996 2.465 0.583 1.00 0.22 H new ATOM 0 HG11 VAL A 84 0.158 3.684 -1.242 1.00 0.28 H new ATOM 0 HG12 VAL A 84 1.014 3.890 0.305 1.00 0.28 H new ATOM 0 HG13 VAL A 84 1.645 2.762 -0.918 1.00 0.28 H new ATOM 0 HG21 VAL A 84 -1.054 1.555 -1.728 1.00 0.27 H new ATOM 0 HG22 VAL A 84 0.433 0.633 -1.402 1.00 0.27 H new ATOM 0 HG23 VAL A 84 -1.066 0.243 -0.525 1.00 0.27 H new ATOM 357 N ILE A 85 0.396 2.901 3.049 1.00 0.23 N ATOM 358 CA ILE A 85 0.850 3.911 4.048 1.00 0.27 C ATOM 359 C ILE A 85 1.955 3.319 4.930 1.00 0.27 C ATOM 360 O ILE A 85 2.977 3.936 5.157 1.00 0.28 O ATOM 361 CB ILE A 85 -0.332 4.322 4.926 1.00 0.33 C ATOM 362 CG1 ILE A 85 -1.359 5.075 4.077 1.00 0.67 C ATOM 363 CG2 ILE A 85 0.161 5.232 6.053 1.00 0.75 C ATOM 364 CD1 ILE A 85 -0.738 6.369 3.550 1.00 1.20 C ATOM 0 H ILE A 85 -0.600 2.682 3.076 1.00 0.23 H new ATOM 0 HA ILE A 85 1.241 4.782 3.522 1.00 0.27 H new ATOM 0 HB ILE A 85 -0.794 3.432 5.353 1.00 0.33 H new ATOM 0 HG12 ILE A 85 -1.686 4.451 3.245 1.00 0.67 H new ATOM 0 HG13 ILE A 85 -2.243 5.300 4.673 1.00 0.67 H new ATOM 0 HG21 ILE A 85 -0.682 5.525 6.679 1.00 0.75 H new ATOM 0 HG22 ILE A 85 0.894 4.698 6.658 1.00 0.75 H new ATOM 0 HG23 ILE A 85 0.623 6.122 5.626 1.00 0.75 H new ATOM 0 HD11 ILE A 85 -1.470 6.904 2.946 1.00 1.20 H new ATOM 0 HD12 ILE A 85 -0.433 6.994 4.389 1.00 1.20 H new ATOM 0 HD13 ILE A 85 0.133 6.132 2.939 1.00 1.20 H new ATOM 376 N GLY A 86 1.757 2.130 5.435 1.00 0.29 N ATOM 377 CA GLY A 86 2.796 1.510 6.306 1.00 0.33 C ATOM 378 C GLY A 86 4.119 1.428 5.548 1.00 0.30 C ATOM 379 O GLY A 86 5.163 1.787 6.059 1.00 0.33 O ATOM 0 H GLY A 86 0.923 1.563 5.282 1.00 0.29 H new ATOM 0 HA2 GLY A 86 2.922 2.099 7.214 1.00 0.33 H new ATOM 0 HA3 GLY A 86 2.479 0.513 6.614 1.00 0.33 H new ATOM 383 N THR A 87 4.089 0.960 4.331 1.00 0.25 N ATOM 384 CA THR A 87 5.347 0.858 3.543 1.00 0.25 C ATOM 385 C THR A 87 6.005 2.236 3.449 1.00 0.26 C ATOM 386 O THR A 87 7.192 2.383 3.663 1.00 0.32 O ATOM 387 CB THR A 87 5.032 0.345 2.138 1.00 0.24 C ATOM 388 OG1 THR A 87 4.445 -0.947 2.229 1.00 0.34 O ATOM 389 CG2 THR A 87 6.324 0.268 1.321 1.00 0.31 C ATOM 0 H THR A 87 3.247 0.644 3.849 1.00 0.25 H new ATOM 0 HA THR A 87 6.027 0.164 4.037 1.00 0.25 H new ATOM 0 HB THR A 87 4.336 1.025 1.647 1.00 0.24 H new ATOM 0 HG1 THR A 87 3.533 -0.868 2.579 1.00 0.34 H new ATOM 0 HG21 THR A 87 6.100 -0.098 0.319 1.00 0.31 H new ATOM 0 HG22 THR A 87 6.771 1.260 1.254 1.00 0.31 H new ATOM 0 HG23 THR A 87 7.022 -0.413 1.808 1.00 0.31 H new ATOM 397 N ILE A 88 5.245 3.247 3.125 1.00 0.24 N ATOM 398 CA ILE A 88 5.833 4.612 3.014 1.00 0.33 C ATOM 399 C ILE A 88 6.504 4.989 4.336 1.00 0.39 C ATOM 400 O ILE A 88 7.624 5.460 4.362 1.00 0.47 O ATOM 401 CB ILE A 88 4.728 5.620 2.698 1.00 0.37 C ATOM 402 CG1 ILE A 88 4.227 5.393 1.270 1.00 0.39 C ATOM 403 CG2 ILE A 88 5.282 7.041 2.824 1.00 0.47 C ATOM 404 CD1 ILE A 88 3.073 6.354 0.974 1.00 0.49 C ATOM 0 H ILE A 88 4.245 3.187 2.933 1.00 0.24 H new ATOM 0 HA ILE A 88 6.574 4.623 2.215 1.00 0.33 H new ATOM 0 HB ILE A 88 3.904 5.489 3.399 1.00 0.37 H new ATOM 0 HG12 ILE A 88 5.038 5.552 0.559 1.00 0.39 H new ATOM 0 HG13 ILE A 88 3.895 4.362 1.149 1.00 0.39 H new ATOM 0 HG21 ILE A 88 4.494 7.760 2.599 1.00 0.47 H new ATOM 0 HG22 ILE A 88 5.641 7.203 3.840 1.00 0.47 H new ATOM 0 HG23 ILE A 88 6.106 7.174 2.123 1.00 0.47 H new ATOM 0 HD11 ILE A 88 2.716 6.192 -0.043 1.00 0.49 H new ATOM 0 HD12 ILE A 88 2.260 6.173 1.677 1.00 0.49 H new ATOM 0 HD13 ILE A 88 3.420 7.382 1.077 1.00 0.49 H new ATOM 416 N LEU A 89 5.833 4.780 5.437 1.00 0.39 N ATOM 417 CA LEU A 89 6.442 5.122 6.751 1.00 0.49 C ATOM 418 C LEU A 89 7.767 4.364 6.901 1.00 0.53 C ATOM 419 O LEU A 89 8.775 4.926 7.281 1.00 0.62 O ATOM 420 CB LEU A 89 5.450 4.783 7.890 1.00 0.53 C ATOM 421 CG LEU A 89 5.803 3.458 8.583 1.00 0.59 C ATOM 422 CD1 LEU A 89 7.019 3.658 9.490 1.00 0.68 C ATOM 423 CD2 LEU A 89 4.614 2.999 9.430 1.00 0.65 C ATOM 0 H LEU A 89 4.892 4.388 5.482 1.00 0.39 H new ATOM 0 HA LEU A 89 6.653 6.190 6.807 1.00 0.49 H new ATOM 0 HB2 LEU A 89 5.452 5.588 8.624 1.00 0.53 H new ATOM 0 HB3 LEU A 89 4.440 4.723 7.485 1.00 0.53 H new ATOM 0 HG LEU A 89 6.033 2.706 7.829 1.00 0.59 H new ATOM 0 HD11 LEU A 89 7.266 2.716 9.980 1.00 0.68 H new ATOM 0 HD12 LEU A 89 7.868 3.990 8.892 1.00 0.68 H new ATOM 0 HD13 LEU A 89 6.790 4.410 10.245 1.00 0.68 H new ATOM 0 HD21 LEU A 89 4.860 2.059 9.924 1.00 0.65 H new ATOM 0 HD22 LEU A 89 4.389 3.756 10.182 1.00 0.65 H new ATOM 0 HD23 LEU A 89 3.744 2.855 8.789 1.00 0.65 H new ATOM 435 N LEU A 90 7.770 3.095 6.599 1.00 0.49 N ATOM 436 CA LEU A 90 9.028 2.301 6.719 1.00 0.57 C ATOM 437 C LEU A 90 10.119 2.942 5.860 1.00 0.60 C ATOM 438 O LEU A 90 11.238 3.125 6.298 1.00 0.71 O ATOM 439 CB LEU A 90 8.771 0.872 6.238 1.00 0.56 C ATOM 440 CG LEU A 90 7.643 0.250 7.066 1.00 1.24 C ATOM 441 CD1 LEU A 90 6.907 -0.799 6.231 1.00 1.76 C ATOM 442 CD2 LEU A 90 8.231 -0.414 8.313 1.00 1.92 C ATOM 0 H LEU A 90 6.956 2.572 6.274 1.00 0.49 H new ATOM 0 HA LEU A 90 9.352 2.283 7.760 1.00 0.57 H new ATOM 0 HB2 LEU A 90 8.502 0.875 5.182 1.00 0.56 H new ATOM 0 HB3 LEU A 90 9.678 0.276 6.334 1.00 0.56 H new ATOM 0 HG LEU A 90 6.943 1.031 7.363 1.00 1.24 H new ATOM 0 HD11 LEU A 90 6.105 -1.239 6.824 1.00 1.76 H new ATOM 0 HD12 LEU A 90 6.485 -0.327 5.344 1.00 1.76 H new ATOM 0 HD13 LEU A 90 7.606 -1.580 5.929 1.00 1.76 H new ATOM 0 HD21 LEU A 90 7.428 -0.857 8.902 1.00 1.92 H new ATOM 0 HD22 LEU A 90 8.933 -1.192 8.014 1.00 1.92 H new ATOM 0 HD23 LEU A 90 8.751 0.333 8.912 1.00 1.92 H new ATOM 454 N ILE A 91 9.807 3.281 4.640 1.00 0.55 N ATOM 455 CA ILE A 91 10.833 3.906 3.759 1.00 0.65 C ATOM 456 C ILE A 91 11.379 5.164 4.428 1.00 0.75 C ATOM 457 O ILE A 91 12.575 5.368 4.494 1.00 0.87 O ATOM 458 CB ILE A 91 10.199 4.277 2.418 1.00 0.63 C ATOM 459 CG1 ILE A 91 9.708 3.008 1.718 1.00 0.58 C ATOM 460 CG2 ILE A 91 11.238 4.973 1.538 1.00 0.75 C ATOM 461 CD1 ILE A 91 8.787 3.391 0.559 1.00 0.66 C ATOM 0 H ILE A 91 8.888 3.153 4.216 1.00 0.55 H new ATOM 0 HA ILE A 91 11.646 3.200 3.592 1.00 0.65 H new ATOM 0 HB ILE A 91 9.357 4.948 2.588 1.00 0.63 H new ATOM 0 HG12 ILE A 91 10.556 2.432 1.348 1.00 0.58 H new ATOM 0 HG13 ILE A 91 9.175 2.372 2.425 1.00 0.58 H new ATOM 0 HG21 ILE A 91 10.786 5.238 0.582 1.00 0.75 H new ATOM 0 HG22 ILE A 91 11.590 5.877 2.036 1.00 0.75 H new ATOM 0 HG23 ILE A 91 12.080 4.301 1.368 1.00 0.75 H new ATOM 0 HD11 ILE A 91 8.436 2.488 0.059 1.00 0.66 H new ATOM 0 HD12 ILE A 91 7.933 3.949 0.942 1.00 0.66 H new ATOM 0 HD13 ILE A 91 9.335 4.010 -0.152 1.00 0.66 H new ATOM 473 N SER A 92 10.525 6.009 4.935 1.00 0.73 N ATOM 474 CA SER A 92 11.036 7.235 5.600 1.00 0.87 C ATOM 475 C SER A 92 11.982 6.818 6.723 1.00 0.94 C ATOM 476 O SER A 92 13.078 7.325 6.848 1.00 1.07 O ATOM 477 CB SER A 92 9.865 8.030 6.181 1.00 0.86 C ATOM 478 OG SER A 92 8.752 7.934 5.303 1.00 1.29 O ATOM 0 H SER A 92 9.510 5.905 4.918 1.00 0.73 H new ATOM 0 HA SER A 92 11.564 7.860 4.880 1.00 0.87 H new ATOM 0 HB2 SER A 92 9.601 7.644 7.165 1.00 0.86 H new ATOM 0 HB3 SER A 92 10.149 9.074 6.314 1.00 0.86 H new ATOM 0 HG SER A 92 7.999 8.441 5.673 1.00 1.29 H new ATOM 484 N TYR A 93 11.576 5.882 7.537 1.00 0.89 N ATOM 485 CA TYR A 93 12.469 5.424 8.636 1.00 1.00 C ATOM 486 C TYR A 93 13.792 4.921 8.048 1.00 1.05 C ATOM 487 O TYR A 93 14.861 5.269 8.510 1.00 1.18 O ATOM 488 CB TYR A 93 11.793 4.296 9.416 1.00 0.96 C ATOM 489 CG TYR A 93 11.679 4.693 10.869 1.00 1.27 C ATOM 490 CD1 TYR A 93 12.829 5.036 11.591 1.00 2.13 C ATOM 491 CD2 TYR A 93 10.427 4.722 11.493 1.00 1.62 C ATOM 492 CE1 TYR A 93 12.727 5.407 12.937 1.00 2.53 C ATOM 493 CE2 TYR A 93 10.324 5.093 12.840 1.00 1.95 C ATOM 494 CZ TYR A 93 11.474 5.434 13.562 1.00 2.15 C ATOM 495 OH TYR A 93 11.372 5.800 14.889 1.00 2.64 O ATOM 0 H TYR A 93 10.669 5.417 7.488 1.00 0.89 H new ATOM 0 HA TYR A 93 12.666 6.258 9.309 1.00 1.00 H new ATOM 0 HB2 TYR A 93 10.804 4.095 9.003 1.00 0.96 H new ATOM 0 HB3 TYR A 93 12.371 3.376 9.322 1.00 0.96 H new ATOM 0 HD1 TYR A 93 13.795 5.014 11.109 1.00 2.13 H new ATOM 0 HD2 TYR A 93 9.540 4.458 10.936 1.00 1.62 H new ATOM 0 HE1 TYR A 93 13.614 5.672 13.493 1.00 2.53 H new ATOM 0 HE2 TYR A 93 9.358 5.116 13.321 1.00 1.95 H new ATOM 0 HH TYR A 93 10.433 5.767 15.166 1.00 2.64 H new ATOM 505 N GLY A 94 13.727 4.098 7.030 1.00 0.97 N ATOM 506 CA GLY A 94 14.978 3.567 6.415 1.00 1.05 C ATOM 507 C GLY A 94 15.864 4.720 5.944 1.00 1.16 C ATOM 508 O GLY A 94 17.050 4.748 6.206 1.00 1.29 O ATOM 0 H GLY A 94 12.861 3.773 6.600 1.00 0.97 H new ATOM 0 HA2 GLY A 94 15.517 2.956 7.139 1.00 1.05 H new ATOM 0 HA3 GLY A 94 14.732 2.920 5.573 1.00 1.05 H new ATOM 512 N ILE A 95 15.303 5.675 5.252 1.00 1.14 N ATOM 513 CA ILE A 95 16.135 6.820 4.774 1.00 1.29 C ATOM 514 C ILE A 95 16.808 7.485 5.980 1.00 1.41 C ATOM 515 O ILE A 95 17.990 7.762 5.972 1.00 1.55 O ATOM 516 CB ILE A 95 15.265 7.831 3.998 1.00 1.28 C ATOM 517 CG1 ILE A 95 16.076 8.392 2.828 1.00 1.74 C ATOM 518 CG2 ILE A 95 14.826 8.991 4.902 1.00 1.77 C ATOM 519 CD1 ILE A 95 16.046 7.401 1.664 1.00 2.19 C ATOM 0 H ILE A 95 14.316 5.714 4.998 1.00 1.14 H new ATOM 0 HA ILE A 95 16.904 6.456 4.093 1.00 1.29 H new ATOM 0 HB ILE A 95 14.375 7.316 3.637 1.00 1.28 H new ATOM 0 HG12 ILE A 95 15.665 9.351 2.513 1.00 1.74 H new ATOM 0 HG13 ILE A 95 17.105 8.573 3.139 1.00 1.74 H new ATOM 0 HG21 ILE A 95 14.214 9.688 4.329 1.00 1.77 H new ATOM 0 HG22 ILE A 95 14.245 8.601 5.738 1.00 1.77 H new ATOM 0 HG23 ILE A 95 15.706 9.509 5.282 1.00 1.77 H new ATOM 0 HD11 ILE A 95 16.624 7.801 0.831 1.00 2.19 H new ATOM 0 HD12 ILE A 95 16.478 6.452 1.983 1.00 2.19 H new ATOM 0 HD13 ILE A 95 15.015 7.242 1.348 1.00 2.19 H new ATOM 531 N ARG A 96 16.056 7.739 7.018 1.00 1.37 N ATOM 532 CA ARG A 96 16.643 8.383 8.226 1.00 1.51 C ATOM 533 C ARG A 96 17.807 7.532 8.737 1.00 1.58 C ATOM 534 O ARG A 96 18.871 8.032 9.041 1.00 1.73 O ATOM 535 CB ARG A 96 15.573 8.494 9.314 1.00 1.46 C ATOM 536 CG ARG A 96 14.532 9.536 8.900 1.00 1.73 C ATOM 537 CD ARG A 96 13.151 9.099 9.389 1.00 2.03 C ATOM 538 NE ARG A 96 13.187 8.899 10.865 1.00 2.00 N ATOM 539 CZ ARG A 96 12.073 8.817 11.542 1.00 2.45 C ATOM 540 NH1 ARG A 96 10.992 8.366 10.966 1.00 2.76 N ATOM 541 NH2 ARG A 96 12.041 9.186 12.793 1.00 3.14 N ATOM 0 H ARG A 96 15.060 7.528 7.080 1.00 1.37 H new ATOM 0 HA ARG A 96 17.005 9.379 7.971 1.00 1.51 H new ATOM 0 HB2 ARG A 96 15.094 7.527 9.468 1.00 1.46 H new ATOM 0 HB3 ARG A 96 16.031 8.778 10.262 1.00 1.46 H new ATOM 0 HG2 ARG A 96 14.788 10.508 9.321 1.00 1.73 H new ATOM 0 HG3 ARG A 96 14.527 9.649 7.816 1.00 1.73 H new ATOM 0 HD2 ARG A 96 12.407 9.853 9.131 1.00 2.03 H new ATOM 0 HD3 ARG A 96 12.853 8.175 8.893 1.00 2.03 H new ATOM 0 HE ARG A 96 14.083 8.826 11.347 1.00 2.00 H new ATOM 0 HH11 ARG A 96 11.018 8.078 9.988 1.00 2.76 H new ATOM 0 HH12 ARG A 96 10.122 8.302 11.494 1.00 2.76 H new ATOM 0 HH21 ARG A 96 12.886 9.539 13.242 1.00 3.14 H new ATOM 0 HH22 ARG A 96 11.171 9.122 13.322 1.00 3.14 H new ATOM 555 N ARG A 97 17.618 6.248 8.842 1.00 1.50 N ATOM 556 CA ARG A 97 18.727 5.386 9.334 1.00 1.59 C ATOM 557 C ARG A 97 19.951 5.570 8.433 1.00 1.69 C ATOM 558 O ARG A 97 21.057 5.748 8.904 1.00 1.84 O ATOM 559 CB ARG A 97 18.296 3.914 9.328 1.00 1.50 C ATOM 560 CG ARG A 97 17.643 3.566 10.669 1.00 1.77 C ATOM 561 CD ARG A 97 16.141 3.846 10.595 1.00 2.23 C ATOM 562 NE ARG A 97 15.471 3.319 11.821 1.00 2.70 N ATOM 563 CZ ARG A 97 15.872 2.198 12.358 1.00 3.07 C ATOM 564 NH1 ARG A 97 15.416 1.060 11.909 1.00 3.56 N ATOM 565 NH2 ARG A 97 16.724 2.214 13.346 1.00 3.58 N ATOM 0 H ARG A 97 16.752 5.761 8.611 1.00 1.50 H new ATOM 0 HA ARG A 97 18.978 5.674 10.355 1.00 1.59 H new ATOM 0 HB2 ARG A 97 17.596 3.733 8.513 1.00 1.50 H new ATOM 0 HB3 ARG A 97 19.160 3.272 9.155 1.00 1.50 H new ATOM 0 HG2 ARG A 97 17.816 2.517 10.908 1.00 1.77 H new ATOM 0 HG3 ARG A 97 18.094 4.154 11.468 1.00 1.77 H new ATOM 0 HD2 ARG A 97 15.965 4.918 10.505 1.00 2.23 H new ATOM 0 HD3 ARG A 97 15.717 3.377 9.707 1.00 2.23 H new ATOM 0 HE ARG A 97 14.698 3.836 12.240 1.00 2.70 H new ATOM 0 HH11 ARG A 97 14.747 1.047 11.139 1.00 3.56 H new ATOM 0 HH12 ARG A 97 15.729 0.184 12.328 1.00 3.56 H new ATOM 0 HH21 ARG A 97 17.078 3.103 13.700 1.00 3.58 H new ATOM 0 HH22 ARG A 97 17.036 1.338 13.764 1.00 3.58 H new ATOM 946 N GLY B 79 -5.628 -7.712 -0.328 1.00 0.30 N ATOM 947 CA GLY B 79 -5.477 -6.324 -0.851 1.00 0.28 C ATOM 948 C GLY B 79 -4.339 -5.620 -0.111 1.00 0.22 C ATOM 949 O GLY B 79 -3.485 -5.001 -0.715 1.00 0.23 O ATOM 0 HA2 GLY B 79 -5.269 -6.348 -1.921 1.00 0.28 H new ATOM 0 HA3 GLY B 79 -6.407 -5.771 -0.719 1.00 0.28 H new ATOM 953 N VAL B 80 -4.313 -5.709 1.191 1.00 0.22 N ATOM 954 CA VAL B 80 -3.219 -5.044 1.952 1.00 0.23 C ATOM 955 C VAL B 80 -1.870 -5.567 1.454 1.00 0.22 C ATOM 956 O VAL B 80 -0.966 -4.805 1.163 1.00 0.23 O ATOM 957 CB VAL B 80 -3.383 -5.350 3.440 1.00 0.27 C ATOM 958 CG1 VAL B 80 -2.179 -4.807 4.210 1.00 0.33 C ATOM 959 CG2 VAL B 80 -4.666 -4.684 3.956 1.00 0.30 C ATOM 0 H VAL B 80 -4.998 -6.210 1.757 1.00 0.22 H new ATOM 0 HA VAL B 80 -3.262 -3.965 1.802 1.00 0.23 H new ATOM 0 HB VAL B 80 -3.447 -6.428 3.586 1.00 0.27 H new ATOM 0 HG11 VAL B 80 -2.297 -5.026 5.271 1.00 0.33 H new ATOM 0 HG12 VAL B 80 -1.268 -5.279 3.841 1.00 0.33 H new ATOM 0 HG13 VAL B 80 -2.112 -3.728 4.067 1.00 0.33 H new ATOM 0 HG21 VAL B 80 -4.787 -4.900 5.018 1.00 0.30 H new ATOM 0 HG22 VAL B 80 -4.600 -3.606 3.810 1.00 0.30 H new ATOM 0 HG23 VAL B 80 -5.524 -5.073 3.407 1.00 0.30 H new ATOM 969 N MET B 81 -1.732 -6.859 1.332 1.00 0.22 N ATOM 970 CA MET B 81 -0.450 -7.424 0.828 1.00 0.23 C ATOM 971 C MET B 81 -0.155 -6.833 -0.551 1.00 0.24 C ATOM 972 O MET B 81 0.940 -6.386 -0.833 1.00 0.25 O ATOM 973 CB MET B 81 -0.572 -8.946 0.719 1.00 0.26 C ATOM 974 CG MET B 81 -0.721 -9.547 2.117 1.00 0.32 C ATOM 975 SD MET B 81 -0.278 -11.303 2.069 1.00 1.15 S ATOM 976 CE MET B 81 -1.752 -11.883 1.193 1.00 1.83 C ATOM 0 H MET B 81 -2.451 -7.546 1.559 1.00 0.22 H new ATOM 0 HA MET B 81 0.359 -7.177 1.515 1.00 0.23 H new ATOM 0 HB2 MET B 81 -1.433 -9.209 0.105 1.00 0.26 H new ATOM 0 HB3 MET B 81 0.309 -9.358 0.227 1.00 0.26 H new ATOM 0 HG2 MET B 81 -0.080 -9.018 2.822 1.00 0.32 H new ATOM 0 HG3 MET B 81 -1.746 -9.429 2.468 1.00 0.32 H new ATOM 0 HE1 MET B 81 -1.769 -12.973 1.192 1.00 1.83 H new ATOM 0 HE2 MET B 81 -2.644 -11.506 1.693 1.00 1.83 H new ATOM 0 HE3 MET B 81 -1.731 -11.520 0.166 1.00 1.83 H new ATOM 986 N ALA B 82 -1.139 -6.827 -1.410 1.00 0.25 N ATOM 987 CA ALA B 82 -0.949 -6.268 -2.776 1.00 0.27 C ATOM 988 C ALA B 82 -0.479 -4.811 -2.677 1.00 0.26 C ATOM 989 O ALA B 82 0.441 -4.404 -3.358 1.00 0.27 O ATOM 990 CB ALA B 82 -2.259 -6.358 -3.570 1.00 0.31 C ATOM 0 H ALA B 82 -2.074 -7.189 -1.220 1.00 0.25 H new ATOM 0 HA ALA B 82 -0.189 -6.848 -3.299 1.00 0.27 H new ATOM 0 HB1 ALA B 82 -2.109 -5.946 -4.568 1.00 0.31 H new ATOM 0 HB2 ALA B 82 -2.565 -7.401 -3.650 1.00 0.31 H new ATOM 0 HB3 ALA B 82 -3.035 -5.791 -3.057 1.00 0.31 H new ATOM 996 N GLY B 83 -1.105 -4.014 -1.845 1.00 0.25 N ATOM 997 CA GLY B 83 -0.682 -2.591 -1.733 1.00 0.26 C ATOM 998 C GLY B 83 0.801 -2.531 -1.369 1.00 0.24 C ATOM 999 O GLY B 83 1.563 -1.798 -1.968 1.00 0.24 O ATOM 0 H GLY B 83 -1.883 -4.288 -1.245 1.00 0.25 H new ATOM 0 HA2 GLY B 83 -0.858 -2.072 -2.675 1.00 0.26 H new ATOM 0 HA3 GLY B 83 -1.275 -2.082 -0.973 1.00 0.26 H new ATOM 1003 N VAL B 84 1.223 -3.294 -0.399 1.00 0.22 N ATOM 1004 CA VAL B 84 2.665 -3.264 -0.022 1.00 0.21 C ATOM 1005 C VAL B 84 3.514 -3.604 -1.251 1.00 0.21 C ATOM 1006 O VAL B 84 4.476 -2.926 -1.560 1.00 0.21 O ATOM 1007 CB VAL B 84 2.928 -4.290 1.081 1.00 0.23 C ATOM 1008 CG1 VAL B 84 4.393 -4.208 1.514 1.00 0.28 C ATOM 1009 CG2 VAL B 84 2.026 -3.991 2.280 1.00 0.31 C ATOM 0 H VAL B 84 0.640 -3.931 0.144 1.00 0.22 H new ATOM 0 HA VAL B 84 2.927 -2.270 0.341 1.00 0.21 H new ATOM 0 HB VAL B 84 2.715 -5.291 0.705 1.00 0.23 H new ATOM 0 HG11 VAL B 84 4.581 -4.939 2.300 1.00 0.28 H new ATOM 0 HG12 VAL B 84 5.037 -4.419 0.660 1.00 0.28 H new ATOM 0 HG13 VAL B 84 4.606 -3.207 1.890 1.00 0.28 H new ATOM 0 HG21 VAL B 84 2.213 -4.722 3.067 1.00 0.31 H new ATOM 0 HG22 VAL B 84 2.240 -2.990 2.656 1.00 0.31 H new ATOM 0 HG23 VAL B 84 0.982 -4.047 1.973 1.00 0.31 H new ATOM 1019 N ILE B 85 3.162 -4.645 -1.962 1.00 0.23 N ATOM 1020 CA ILE B 85 3.944 -5.018 -3.175 1.00 0.25 C ATOM 1021 C ILE B 85 3.976 -3.837 -4.150 1.00 0.26 C ATOM 1022 O ILE B 85 5.012 -3.478 -4.673 1.00 0.26 O ATOM 1023 CB ILE B 85 3.288 -6.221 -3.853 1.00 0.30 C ATOM 1024 CG1 ILE B 85 3.181 -7.371 -2.851 1.00 0.32 C ATOM 1025 CG2 ILE B 85 4.138 -6.663 -5.046 1.00 0.40 C ATOM 1026 CD1 ILE B 85 2.658 -8.622 -3.560 1.00 1.06 C ATOM 0 H ILE B 85 2.368 -5.251 -1.754 1.00 0.23 H new ATOM 0 HA ILE B 85 4.963 -5.274 -2.884 1.00 0.25 H new ATOM 0 HB ILE B 85 2.293 -5.944 -4.200 1.00 0.30 H new ATOM 0 HG12 ILE B 85 4.156 -7.573 -2.408 1.00 0.32 H new ATOM 0 HG13 ILE B 85 2.511 -7.096 -2.036 1.00 0.32 H new ATOM 0 HG21 ILE B 85 3.670 -7.521 -5.529 1.00 0.40 H new ATOM 0 HG22 ILE B 85 4.217 -5.843 -5.760 1.00 0.40 H new ATOM 0 HG23 ILE B 85 5.134 -6.940 -4.700 1.00 0.40 H new ATOM 0 HD11 ILE B 85 2.582 -9.441 -2.845 1.00 1.06 H new ATOM 0 HD12 ILE B 85 1.674 -8.417 -3.982 1.00 1.06 H new ATOM 0 HD13 ILE B 85 3.344 -8.901 -4.359 1.00 1.06 H new ATOM 1038 N GLY B 86 2.845 -3.231 -4.401 1.00 0.27 N ATOM 1039 CA GLY B 86 2.806 -2.076 -5.342 1.00 0.30 C ATOM 1040 C GLY B 86 3.766 -0.988 -4.861 1.00 0.27 C ATOM 1041 O GLY B 86 4.540 -0.447 -5.627 1.00 0.29 O ATOM 0 H GLY B 86 1.946 -3.488 -3.993 1.00 0.27 H new ATOM 0 HA2 GLY B 86 3.083 -2.402 -6.345 1.00 0.30 H new ATOM 0 HA3 GLY B 86 1.793 -1.679 -5.404 1.00 0.30 H new ATOM 1045 N THR B 87 3.723 -0.658 -3.600 1.00 0.24 N ATOM 1046 CA THR B 87 4.634 0.400 -3.081 1.00 0.24 C ATOM 1047 C THR B 87 6.083 0.011 -3.376 1.00 0.24 C ATOM 1048 O THR B 87 6.861 0.808 -3.862 1.00 0.28 O ATOM 1049 CB THR B 87 4.443 0.549 -1.571 1.00 0.25 C ATOM 1050 OG1 THR B 87 3.070 0.783 -1.290 1.00 0.32 O ATOM 1051 CG2 THR B 87 5.279 1.728 -1.068 1.00 0.28 C ATOM 0 H THR B 87 3.099 -1.074 -2.909 1.00 0.24 H new ATOM 0 HA THR B 87 4.403 1.347 -3.568 1.00 0.24 H new ATOM 0 HB THR B 87 4.764 -0.363 -1.069 1.00 0.25 H new ATOM 0 HG1 THR B 87 2.574 -0.059 -1.358 1.00 0.32 H new ATOM 0 HG21 THR B 87 5.145 1.836 0.008 1.00 0.28 H new ATOM 0 HG22 THR B 87 6.332 1.547 -1.286 1.00 0.28 H new ATOM 0 HG23 THR B 87 4.957 2.642 -1.568 1.00 0.28 H new ATOM 1059 N ILE B 88 6.455 -1.209 -3.095 1.00 0.23 N ATOM 1060 CA ILE B 88 7.855 -1.635 -3.372 1.00 0.29 C ATOM 1061 C ILE B 88 8.151 -1.414 -4.857 1.00 0.33 C ATOM 1062 O ILE B 88 9.167 -0.854 -5.224 1.00 0.40 O ATOM 1063 CB ILE B 88 8.019 -3.117 -3.028 1.00 0.33 C ATOM 1064 CG1 ILE B 88 7.746 -3.323 -1.536 1.00 0.34 C ATOM 1065 CG2 ILE B 88 9.447 -3.561 -3.350 1.00 0.40 C ATOM 1066 CD1 ILE B 88 7.628 -4.819 -1.241 1.00 0.41 C ATOM 0 H ILE B 88 5.853 -1.925 -2.688 1.00 0.23 H new ATOM 0 HA ILE B 88 8.548 -1.052 -2.765 1.00 0.29 H new ATOM 0 HB ILE B 88 7.315 -3.708 -3.614 1.00 0.33 H new ATOM 0 HG12 ILE B 88 8.551 -2.887 -0.945 1.00 0.34 H new ATOM 0 HG13 ILE B 88 6.827 -2.811 -1.249 1.00 0.34 H new ATOM 0 HG21 ILE B 88 9.564 -4.617 -3.105 1.00 0.40 H new ATOM 0 HG22 ILE B 88 9.644 -3.411 -4.411 1.00 0.40 H new ATOM 0 HG23 ILE B 88 10.152 -2.972 -2.763 1.00 0.40 H new ATOM 0 HD11 ILE B 88 7.434 -4.966 -0.179 1.00 0.41 H new ATOM 0 HD12 ILE B 88 6.808 -5.241 -1.822 1.00 0.41 H new ATOM 0 HD13 ILE B 88 8.558 -5.318 -1.512 1.00 0.41 H new ATOM 1078 N LEU B 89 7.262 -1.836 -5.713 1.00 0.33 N ATOM 1079 CA LEU B 89 7.475 -1.638 -7.173 1.00 0.41 C ATOM 1080 C LEU B 89 7.663 -0.138 -7.435 1.00 0.44 C ATOM 1081 O LEU B 89 8.566 0.274 -8.135 1.00 0.51 O ATOM 1082 CB LEU B 89 6.259 -2.209 -7.938 1.00 0.44 C ATOM 1083 CG LEU B 89 5.609 -1.148 -8.837 1.00 0.76 C ATOM 1084 CD1 LEU B 89 6.567 -0.781 -9.972 1.00 1.14 C ATOM 1085 CD2 LEU B 89 4.312 -1.708 -9.426 1.00 1.06 C ATOM 0 H LEU B 89 6.395 -2.311 -5.463 1.00 0.33 H new ATOM 0 HA LEU B 89 8.365 -2.162 -7.521 1.00 0.41 H new ATOM 0 HB2 LEU B 89 6.576 -3.057 -8.545 1.00 0.44 H new ATOM 0 HB3 LEU B 89 5.524 -2.584 -7.226 1.00 0.44 H new ATOM 0 HG LEU B 89 5.389 -0.258 -8.248 1.00 0.76 H new ATOM 0 HD11 LEU B 89 6.104 -0.028 -10.609 1.00 1.14 H new ATOM 0 HD12 LEU B 89 7.492 -0.384 -9.553 1.00 1.14 H new ATOM 0 HD13 LEU B 89 6.789 -1.670 -10.563 1.00 1.14 H new ATOM 0 HD21 LEU B 89 3.848 -0.956 -10.065 1.00 1.06 H new ATOM 0 HD22 LEU B 89 4.534 -2.598 -10.015 1.00 1.06 H new ATOM 0 HD23 LEU B 89 3.628 -1.969 -8.618 1.00 1.06 H new ATOM 1097 N LEU B 90 6.814 0.675 -6.870 1.00 0.40 N ATOM 1098 CA LEU B 90 6.934 2.148 -7.070 1.00 0.47 C ATOM 1099 C LEU B 90 8.324 2.602 -6.629 1.00 0.51 C ATOM 1100 O LEU B 90 8.992 3.348 -7.317 1.00 0.60 O ATOM 1101 CB LEU B 90 5.872 2.866 -6.234 1.00 0.47 C ATOM 1102 CG LEU B 90 4.482 2.527 -6.776 1.00 1.14 C ATOM 1103 CD1 LEU B 90 3.414 3.064 -5.820 1.00 2.02 C ATOM 1104 CD2 LEU B 90 4.302 3.170 -8.154 1.00 1.67 C ATOM 0 H LEU B 90 6.039 0.382 -6.276 1.00 0.40 H new ATOM 0 HA LEU B 90 6.787 2.388 -8.123 1.00 0.47 H new ATOM 0 HB2 LEU B 90 5.950 2.564 -5.190 1.00 0.47 H new ATOM 0 HB3 LEU B 90 6.034 3.943 -6.267 1.00 0.47 H new ATOM 0 HG LEU B 90 4.380 1.445 -6.862 1.00 1.14 H new ATOM 0 HD11 LEU B 90 2.424 2.822 -6.207 1.00 2.02 H new ATOM 0 HD12 LEU B 90 3.541 2.607 -4.839 1.00 2.02 H new ATOM 0 HD13 LEU B 90 3.515 4.146 -5.733 1.00 2.02 H new ATOM 0 HD21 LEU B 90 3.312 2.929 -8.541 1.00 1.67 H new ATOM 0 HD22 LEU B 90 4.404 4.252 -8.067 1.00 1.67 H new ATOM 0 HD23 LEU B 90 5.061 2.787 -8.836 1.00 1.67 H new