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 80:sc= -0.0676 USER MOD Single : A 92 SER OG : rot 77:sc= 0.0353 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 78:sc= 0.19 USER MOD ----------------------------------------------------------------- ATOM 207 N LEU A 75 -13.695 -2.333 3.065 1.00 0.72 N ATOM 208 CA LEU A 75 -12.611 -2.748 4.000 1.00 0.69 C ATOM 209 C LEU A 75 -11.386 -3.176 3.198 1.00 0.58 C ATOM 210 O LEU A 75 -10.277 -2.775 3.488 1.00 0.50 O ATOM 211 CB LEU A 75 -13.086 -3.918 4.868 1.00 0.82 C ATOM 212 CG LEU A 75 -12.480 -3.798 6.269 1.00 0.88 C ATOM 213 CD1 LEU A 75 -12.662 -5.120 7.016 1.00 0.87 C ATOM 214 CD2 LEU A 75 -10.986 -3.481 6.159 1.00 1.02 C ATOM 0 HA LEU A 75 -12.354 -1.907 4.644 1.00 0.69 H new ATOM 0 HB2 LEU A 75 -14.174 -3.919 4.930 1.00 0.82 H new ATOM 0 HB3 LEU A 75 -12.792 -4.864 4.413 1.00 0.82 H new ATOM 0 HG LEU A 75 -12.982 -2.997 6.812 1.00 0.88 H new ATOM 0 HD11 LEU A 75 -12.231 -5.036 8.014 1.00 0.87 H new ATOM 0 HD12 LEU A 75 -13.725 -5.348 7.098 1.00 0.87 H new ATOM 0 HD13 LEU A 75 -12.160 -5.919 6.470 1.00 0.87 H new ATOM 0 HD21 LEU A 75 -10.558 -3.396 7.158 1.00 1.02 H new ATOM 0 HD22 LEU A 75 -10.483 -4.281 5.615 1.00 1.02 H new ATOM 0 HD23 LEU A 75 -10.852 -2.540 5.626 1.00 1.02 H new ATOM 226 N ILE A 76 -11.568 -3.984 2.191 1.00 0.62 N ATOM 227 CA ILE A 76 -10.394 -4.418 1.389 1.00 0.57 C ATOM 228 C ILE A 76 -9.689 -3.175 0.849 1.00 0.45 C ATOM 229 O ILE A 76 -8.487 -3.038 0.957 1.00 0.38 O ATOM 230 CB ILE A 76 -10.858 -5.295 0.224 1.00 0.69 C ATOM 231 CG1 ILE A 76 -11.702 -6.454 0.759 1.00 0.91 C ATOM 232 CG2 ILE A 76 -9.638 -5.854 -0.509 1.00 0.76 C ATOM 233 CD1 ILE A 76 -12.471 -7.096 -0.397 1.00 1.10 C ATOM 0 H ILE A 76 -12.469 -4.358 1.892 1.00 0.62 H new ATOM 0 HA ILE A 76 -9.710 -4.995 2.012 1.00 0.57 H new ATOM 0 HB ILE A 76 -11.456 -4.697 -0.463 1.00 0.69 H new ATOM 0 HG12 ILE A 76 -11.062 -7.193 1.240 1.00 0.91 H new ATOM 0 HG13 ILE A 76 -12.397 -6.093 1.517 1.00 0.91 H new ATOM 0 HG21 ILE A 76 -9.967 -6.479 -1.339 1.00 0.76 H new ATOM 0 HG22 ILE A 76 -9.035 -5.031 -0.892 1.00 0.76 H new ATOM 0 HG23 ILE A 76 -9.041 -6.451 0.180 1.00 0.76 H new ATOM 0 HD11 ILE A 76 -13.073 -7.922 -0.019 1.00 1.10 H new ATOM 0 HD12 ILE A 76 -13.122 -6.353 -0.858 1.00 1.10 H new ATOM 0 HD13 ILE A 76 -11.766 -7.471 -1.139 1.00 1.10 H new ATOM 245 N ILE A 77 -10.427 -2.255 0.290 1.00 0.44 N ATOM 246 CA ILE A 77 -9.785 -1.017 -0.224 1.00 0.36 C ATOM 247 C ILE A 77 -9.041 -0.343 0.928 1.00 0.28 C ATOM 248 O ILE A 77 -7.895 0.043 0.803 1.00 0.25 O ATOM 249 CB ILE A 77 -10.856 -0.069 -0.770 1.00 0.39 C ATOM 250 CG1 ILE A 77 -11.400 -0.623 -2.088 1.00 1.21 C ATOM 251 CG2 ILE A 77 -10.242 1.310 -1.013 1.00 1.18 C ATOM 252 CD1 ILE A 77 -10.336 -0.486 -3.178 1.00 1.58 C ATOM 0 H ILE A 77 -11.438 -2.308 0.169 1.00 0.44 H new ATOM 0 HA ILE A 77 -9.089 -1.262 -1.026 1.00 0.36 H new ATOM 0 HB ILE A 77 -11.667 0.017 -0.047 1.00 0.39 H new ATOM 0 HG12 ILE A 77 -11.679 -1.670 -1.967 1.00 1.21 H new ATOM 0 HG13 ILE A 77 -12.302 -0.084 -2.376 1.00 1.21 H new ATOM 0 HG21 ILE A 77 -11.005 1.985 -1.402 1.00 1.18 H new ATOM 0 HG22 ILE A 77 -9.852 1.705 -0.075 1.00 1.18 H new ATOM 0 HG23 ILE A 77 -9.431 1.225 -1.736 1.00 1.18 H new ATOM 0 HD11 ILE A 77 -10.724 -0.881 -4.117 1.00 1.58 H new ATOM 0 HD12 ILE A 77 -10.079 0.566 -3.305 1.00 1.58 H new ATOM 0 HD13 ILE A 77 -9.446 -1.045 -2.890 1.00 1.58 H new ATOM 264 N PHE A 78 -9.686 -0.206 2.058 1.00 0.31 N ATOM 265 CA PHE A 78 -9.017 0.434 3.228 1.00 0.32 C ATOM 266 C PHE A 78 -7.742 -0.334 3.572 1.00 0.30 C ATOM 267 O PHE A 78 -6.692 0.244 3.776 1.00 0.30 O ATOM 268 CB PHE A 78 -9.955 0.429 4.440 1.00 0.41 C ATOM 269 CG PHE A 78 -10.624 1.777 4.562 1.00 0.80 C ATOM 270 CD1 PHE A 78 -11.046 2.454 3.411 1.00 1.66 C ATOM 271 CD2 PHE A 78 -10.818 2.352 5.823 1.00 1.52 C ATOM 272 CE1 PHE A 78 -11.663 3.705 3.523 1.00 2.09 C ATOM 273 CE2 PHE A 78 -11.436 3.603 5.935 1.00 1.97 C ATOM 274 CZ PHE A 78 -11.858 4.280 4.784 1.00 1.95 C ATOM 0 H PHE A 78 -10.646 -0.510 2.220 1.00 0.31 H new ATOM 0 HA PHE A 78 -8.768 1.464 2.973 1.00 0.32 H new ATOM 0 HB2 PHE A 78 -10.706 -0.353 4.329 1.00 0.41 H new ATOM 0 HB3 PHE A 78 -9.394 0.206 5.347 1.00 0.41 H new ATOM 0 HD1 PHE A 78 -10.895 2.011 2.438 1.00 1.66 H new ATOM 0 HD2 PHE A 78 -10.491 1.830 6.710 1.00 1.52 H new ATOM 0 HE1 PHE A 78 -11.989 4.227 2.636 1.00 2.09 H new ATOM 0 HE2 PHE A 78 -11.587 4.046 6.908 1.00 1.97 H new ATOM 0 HZ PHE A 78 -12.334 5.246 4.869 1.00 1.95 H new ATOM 284 N GLY A 79 -7.823 -1.637 3.646 1.00 0.31 N ATOM 285 CA GLY A 79 -6.611 -2.438 3.985 1.00 0.32 C ATOM 286 C GLY A 79 -5.502 -2.142 2.978 1.00 0.26 C ATOM 287 O GLY A 79 -4.370 -1.895 3.346 1.00 0.26 O ATOM 0 H GLY A 79 -8.673 -2.179 3.487 1.00 0.31 H new ATOM 0 HA2 GLY A 79 -6.274 -2.197 4.993 1.00 0.32 H new ATOM 0 HA3 GLY A 79 -6.851 -3.501 3.975 1.00 0.32 H new ATOM 291 N VAL A 80 -5.812 -2.155 1.708 1.00 0.23 N ATOM 292 CA VAL A 80 -4.759 -1.864 0.698 1.00 0.22 C ATOM 293 C VAL A 80 -4.162 -0.486 0.988 1.00 0.21 C ATOM 294 O VAL A 80 -2.960 -0.315 1.041 1.00 0.22 O ATOM 295 CB VAL A 80 -5.379 -1.878 -0.701 1.00 0.24 C ATOM 296 CG1 VAL A 80 -4.296 -1.592 -1.743 1.00 0.28 C ATOM 297 CG2 VAL A 80 -5.992 -3.257 -0.970 1.00 0.28 C ATOM 0 H VAL A 80 -6.739 -2.353 1.332 1.00 0.23 H new ATOM 0 HA VAL A 80 -3.975 -2.620 0.748 1.00 0.22 H new ATOM 0 HB VAL A 80 -6.154 -1.114 -0.764 1.00 0.24 H new ATOM 0 HG11 VAL A 80 -4.738 -1.602 -2.739 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -3.856 -0.613 -1.551 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -3.521 -2.356 -1.682 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -6.435 -3.270 -1.966 1.00 0.28 H new ATOM 0 HG22 VAL A 80 -5.215 -4.019 -0.908 1.00 0.28 H new ATOM 0 HG23 VAL A 80 -6.763 -3.464 -0.228 1.00 0.28 H new ATOM 307 N MET A 81 -4.999 0.493 1.204 1.00 0.22 N ATOM 308 CA MET A 81 -4.483 1.852 1.521 1.00 0.25 C ATOM 309 C MET A 81 -3.599 1.774 2.766 1.00 0.27 C ATOM 310 O MET A 81 -2.509 2.308 2.806 1.00 0.28 O ATOM 311 CB MET A 81 -5.657 2.798 1.782 1.00 0.29 C ATOM 312 CG MET A 81 -6.401 3.061 0.471 1.00 0.36 C ATOM 313 SD MET A 81 -6.346 4.829 0.091 1.00 1.07 S ATOM 314 CE MET A 81 -7.915 5.276 0.873 1.00 1.70 C ATOM 0 H MET A 81 -6.015 0.409 1.174 1.00 0.22 H new ATOM 0 HA MET A 81 -3.900 2.229 0.681 1.00 0.25 H new ATOM 0 HB2 MET A 81 -6.334 2.361 2.516 1.00 0.29 H new ATOM 0 HB3 MET A 81 -5.295 3.737 2.202 1.00 0.29 H new ATOM 0 HG2 MET A 81 -5.946 2.490 -0.338 1.00 0.36 H new ATOM 0 HG3 MET A 81 -7.436 2.728 0.554 1.00 0.36 H new ATOM 0 HE1 MET A 81 -8.087 6.346 0.757 1.00 1.70 H new ATOM 0 HE2 MET A 81 -8.727 4.724 0.400 1.00 1.70 H new ATOM 0 HE3 MET A 81 -7.877 5.027 1.934 1.00 1.70 H new ATOM 324 N ALA A 82 -4.074 1.111 3.788 1.00 0.28 N ATOM 325 CA ALA A 82 -3.279 0.992 5.041 1.00 0.32 C ATOM 326 C ALA A 82 -1.917 0.353 4.743 1.00 0.30 C ATOM 327 O ALA A 82 -0.895 0.831 5.195 1.00 0.30 O ATOM 328 CB ALA A 82 -4.050 0.154 6.073 1.00 0.37 C ATOM 0 H ALA A 82 -4.982 0.646 3.806 1.00 0.28 H new ATOM 0 HA ALA A 82 -3.112 1.988 5.452 1.00 0.32 H new ATOM 0 HB1 ALA A 82 -3.462 0.071 6.987 1.00 0.37 H new ATOM 0 HB2 ALA A 82 -5.001 0.637 6.296 1.00 0.37 H new ATOM 0 HB3 ALA A 82 -4.234 -0.841 5.669 1.00 0.37 H new ATOM 334 N GLY A 83 -1.879 -0.721 3.991 1.00 0.28 N ATOM 335 CA GLY A 83 -0.567 -1.358 3.692 1.00 0.27 C ATOM 336 C GLY A 83 0.350 -0.334 3.028 1.00 0.23 C ATOM 337 O GLY A 83 1.496 -0.177 3.400 1.00 0.23 O ATOM 0 H GLY A 83 -2.692 -1.177 3.577 1.00 0.28 H new ATOM 0 HA2 GLY A 83 -0.112 -1.729 4.610 1.00 0.27 H new ATOM 0 HA3 GLY A 83 -0.708 -2.217 3.036 1.00 0.27 H new ATOM 341 N VAL A 84 -0.146 0.372 2.048 1.00 0.21 N ATOM 342 CA VAL A 84 0.701 1.390 1.369 1.00 0.19 C ATOM 343 C VAL A 84 1.216 2.400 2.399 1.00 0.20 C ATOM 344 O VAL A 84 2.385 2.729 2.426 1.00 0.19 O ATOM 345 CB VAL A 84 -0.123 2.119 0.307 1.00 0.22 C ATOM 346 CG1 VAL A 84 0.702 3.264 -0.281 1.00 0.28 C ATOM 347 CG2 VAL A 84 -0.497 1.138 -0.807 1.00 0.27 C ATOM 0 H VAL A 84 -1.098 0.287 1.690 1.00 0.21 H new ATOM 0 HA VAL A 84 1.547 0.894 0.893 1.00 0.19 H new ATOM 0 HB VAL A 84 -1.029 2.520 0.761 1.00 0.22 H new ATOM 0 HG11 VAL A 84 0.115 3.784 -1.038 1.00 0.28 H new ATOM 0 HG12 VAL A 84 0.972 3.962 0.511 1.00 0.28 H new ATOM 0 HG13 VAL A 84 1.608 2.863 -0.736 1.00 0.28 H new ATOM 0 HG21 VAL A 84 -1.085 1.655 -1.565 1.00 0.27 H new ATOM 0 HG22 VAL A 84 0.410 0.739 -1.261 1.00 0.27 H new ATOM 0 HG23 VAL A 84 -1.084 0.320 -0.389 1.00 0.27 H new ATOM 357 N ILE A 85 0.352 2.899 3.244 1.00 0.23 N ATOM 358 CA ILE A 85 0.798 3.891 4.262 1.00 0.27 C ATOM 359 C ILE A 85 1.918 3.294 5.120 1.00 0.27 C ATOM 360 O ILE A 85 2.935 3.919 5.345 1.00 0.28 O ATOM 361 CB ILE A 85 -0.385 4.265 5.158 1.00 0.33 C ATOM 362 CG1 ILE A 85 -1.397 5.079 4.349 1.00 0.67 C ATOM 363 CG2 ILE A 85 0.111 5.098 6.339 1.00 0.75 C ATOM 364 CD1 ILE A 85 -2.774 4.990 5.009 1.00 1.20 C ATOM 0 H ILE A 85 -0.640 2.662 3.272 1.00 0.23 H new ATOM 0 HA ILE A 85 1.172 4.781 3.755 1.00 0.27 H new ATOM 0 HB ILE A 85 -0.860 3.357 5.530 1.00 0.33 H new ATOM 0 HG12 ILE A 85 -1.078 6.120 4.290 1.00 0.67 H new ATOM 0 HG13 ILE A 85 -1.448 4.703 3.327 1.00 0.67 H new ATOM 0 HG21 ILE A 85 -0.732 5.364 6.976 1.00 0.75 H new ATOM 0 HG22 ILE A 85 0.833 4.519 6.915 1.00 0.75 H new ATOM 0 HG23 ILE A 85 0.587 6.006 5.969 1.00 0.75 H new ATOM 0 HD11 ILE A 85 -3.493 5.571 4.431 1.00 1.20 H new ATOM 0 HD12 ILE A 85 -3.094 3.949 5.045 1.00 1.20 H new ATOM 0 HD13 ILE A 85 -2.718 5.387 6.022 1.00 1.20 H new ATOM 376 N GLY A 86 1.747 2.090 5.600 1.00 0.29 N ATOM 377 CA GLY A 86 2.815 1.473 6.437 1.00 0.33 C ATOM 378 C GLY A 86 4.119 1.436 5.642 1.00 0.30 C ATOM 379 O GLY A 86 5.168 1.813 6.127 1.00 0.33 O ATOM 0 H GLY A 86 0.920 1.512 5.450 1.00 0.29 H new ATOM 0 HA2 GLY A 86 2.951 2.046 7.354 1.00 0.33 H new ATOM 0 HA3 GLY A 86 2.526 0.464 6.731 1.00 0.33 H new ATOM 383 N THR A 87 4.057 0.990 4.418 1.00 0.25 N ATOM 384 CA THR A 87 5.286 0.933 3.579 1.00 0.25 C ATOM 385 C THR A 87 5.903 2.330 3.484 1.00 0.26 C ATOM 386 O THR A 87 7.093 2.508 3.649 1.00 0.32 O ATOM 387 CB THR A 87 4.927 0.433 2.177 1.00 0.24 C ATOM 388 OG1 THR A 87 4.175 -0.769 2.284 1.00 0.34 O ATOM 389 CG2 THR A 87 6.209 0.167 1.385 1.00 0.31 C ATOM 0 H THR A 87 3.206 0.662 3.962 1.00 0.25 H new ATOM 0 HA THR A 87 6.004 0.250 4.032 1.00 0.25 H new ATOM 0 HB THR A 87 4.334 1.188 1.661 1.00 0.24 H new ATOM 0 HG1 THR A 87 3.244 -0.554 2.502 1.00 0.34 H new ATOM 0 HG21 THR A 87 5.953 -0.189 0.387 1.00 0.31 H new ATOM 0 HG22 THR A 87 6.785 1.089 1.305 1.00 0.31 H new ATOM 0 HG23 THR A 87 6.804 -0.589 1.898 1.00 0.31 H new ATOM 397 N ILE A 88 5.100 3.323 3.210 1.00 0.24 N ATOM 398 CA ILE A 88 5.638 4.708 3.095 1.00 0.33 C ATOM 399 C ILE A 88 6.355 5.089 4.391 1.00 0.39 C ATOM 400 O ILE A 88 7.457 5.599 4.371 1.00 0.47 O ATOM 401 CB ILE A 88 4.486 5.680 2.839 1.00 0.37 C ATOM 402 CG1 ILE A 88 3.937 5.458 1.427 1.00 0.39 C ATOM 403 CG2 ILE A 88 4.993 7.119 2.967 1.00 0.47 C ATOM 404 CD1 ILE A 88 2.587 6.162 1.285 1.00 0.49 C ATOM 0 H ILE A 88 4.095 3.234 3.061 1.00 0.24 H new ATOM 0 HA ILE A 88 6.345 4.757 2.266 1.00 0.33 H new ATOM 0 HB ILE A 88 3.696 5.507 3.569 1.00 0.37 H new ATOM 0 HG12 ILE A 88 4.639 5.844 0.688 1.00 0.39 H new ATOM 0 HG13 ILE A 88 3.824 4.391 1.233 1.00 0.39 H new ATOM 0 HG21 ILE A 88 4.172 7.812 2.784 1.00 0.47 H new ATOM 0 HG22 ILE A 88 5.386 7.278 3.971 1.00 0.47 H new ATOM 0 HG23 ILE A 88 5.783 7.293 2.237 1.00 0.47 H new ATOM 0 HD11 ILE A 88 2.198 6.003 0.279 1.00 0.49 H new ATOM 0 HD12 ILE A 88 1.886 5.755 2.014 1.00 0.49 H new ATOM 0 HD13 ILE A 88 2.714 7.230 1.460 1.00 0.49 H new ATOM 416 N LEU A 89 5.745 4.845 5.520 1.00 0.39 N ATOM 417 CA LEU A 89 6.409 5.195 6.806 1.00 0.49 C ATOM 418 C LEU A 89 7.764 4.479 6.872 1.00 0.53 C ATOM 419 O LEU A 89 8.775 5.071 7.199 1.00 0.62 O ATOM 420 CB LEU A 89 5.494 4.809 7.992 1.00 0.53 C ATOM 421 CG LEU A 89 5.930 3.491 8.650 1.00 0.59 C ATOM 422 CD1 LEU A 89 7.181 3.728 9.499 1.00 0.68 C ATOM 423 CD2 LEU A 89 4.802 2.977 9.548 1.00 0.65 C ATOM 0 H LEU A 89 4.821 4.421 5.606 1.00 0.39 H new ATOM 0 HA LEU A 89 6.583 6.269 6.867 1.00 0.49 H new ATOM 0 HB2 LEU A 89 5.507 5.607 8.735 1.00 0.53 H new ATOM 0 HB3 LEU A 89 4.466 4.717 7.642 1.00 0.53 H new ATOM 0 HG LEU A 89 6.151 2.756 7.876 1.00 0.59 H new ATOM 0 HD11 LEU A 89 7.488 2.791 9.964 1.00 0.68 H new ATOM 0 HD12 LEU A 89 7.986 4.099 8.865 1.00 0.68 H new ATOM 0 HD13 LEU A 89 6.961 4.463 10.273 1.00 0.68 H new ATOM 0 HD21 LEU A 89 5.108 2.042 10.017 1.00 0.65 H new ATOM 0 HD22 LEU A 89 4.586 3.716 10.320 1.00 0.65 H new ATOM 0 HD23 LEU A 89 3.908 2.807 8.948 1.00 0.65 H new ATOM 435 N LEU A 90 7.792 3.214 6.556 1.00 0.49 N ATOM 436 CA LEU A 90 9.081 2.464 6.590 1.00 0.57 C ATOM 437 C LEU A 90 10.090 3.152 5.669 1.00 0.60 C ATOM 438 O LEU A 90 11.228 3.374 6.033 1.00 0.71 O ATOM 439 CB LEU A 90 8.851 1.026 6.116 1.00 0.56 C ATOM 440 CG LEU A 90 10.176 0.261 6.150 1.00 1.24 C ATOM 441 CD1 LEU A 90 9.904 -1.234 6.344 1.00 1.76 C ATOM 442 CD2 LEU A 90 10.925 0.473 4.832 1.00 1.92 C ATOM 0 H LEU A 90 6.979 2.666 6.276 1.00 0.49 H new ATOM 0 HA LEU A 90 9.468 2.449 7.609 1.00 0.57 H new ATOM 0 HB2 LEU A 90 8.118 0.534 6.755 1.00 0.56 H new ATOM 0 HB3 LEU A 90 8.444 1.025 5.105 1.00 0.56 H new ATOM 0 HG LEU A 90 10.782 0.630 6.977 1.00 1.24 H new ATOM 0 HD11 LEU A 90 10.850 -1.776 6.368 1.00 1.76 H new ATOM 0 HD12 LEU A 90 9.374 -1.388 7.284 1.00 1.76 H new ATOM 0 HD13 LEU A 90 9.295 -1.603 5.519 1.00 1.76 H new ATOM 0 HD21 LEU A 90 11.868 -0.072 4.858 1.00 1.92 H new ATOM 0 HD22 LEU A 90 10.317 0.107 4.005 1.00 1.92 H new ATOM 0 HD23 LEU A 90 11.124 1.536 4.693 1.00 1.92 H new ATOM 454 N ILE A 91 9.681 3.486 4.475 1.00 0.55 N ATOM 455 CA ILE A 91 10.615 4.153 3.525 1.00 0.65 C ATOM 456 C ILE A 91 11.163 5.432 4.151 1.00 0.75 C ATOM 457 O ILE A 91 12.351 5.683 4.124 1.00 0.87 O ATOM 458 CB ILE A 91 9.869 4.499 2.236 1.00 0.63 C ATOM 459 CG1 ILE A 91 9.362 3.211 1.579 1.00 0.58 C ATOM 460 CG2 ILE A 91 10.816 5.220 1.276 1.00 0.75 C ATOM 461 CD1 ILE A 91 8.609 3.557 0.294 1.00 0.66 C ATOM 0 H ILE A 91 8.740 3.325 4.117 1.00 0.55 H new ATOM 0 HA ILE A 91 11.441 3.478 3.301 1.00 0.65 H new ATOM 0 HB ILE A 91 9.024 5.147 2.468 1.00 0.63 H new ATOM 0 HG12 ILE A 91 10.199 2.550 1.356 1.00 0.58 H new ATOM 0 HG13 ILE A 91 8.706 2.674 2.264 1.00 0.58 H new ATOM 0 HG21 ILE A 91 10.284 5.467 0.357 1.00 0.75 H new ATOM 0 HG22 ILE A 91 11.179 6.136 1.742 1.00 0.75 H new ATOM 0 HG23 ILE A 91 11.661 4.572 1.043 1.00 0.75 H new ATOM 0 HD11 ILE A 91 8.248 2.641 -0.174 1.00 0.66 H new ATOM 0 HD12 ILE A 91 7.762 4.202 0.531 1.00 0.66 H new ATOM 0 HD13 ILE A 91 9.279 4.075 -0.392 1.00 0.66 H new ATOM 473 N SER A 92 10.318 6.247 4.723 1.00 0.73 N ATOM 474 CA SER A 92 10.831 7.494 5.346 1.00 0.87 C ATOM 475 C SER A 92 11.878 7.113 6.389 1.00 0.94 C ATOM 476 O SER A 92 12.963 7.661 6.426 1.00 1.07 O ATOM 477 CB SER A 92 9.682 8.245 6.017 1.00 0.86 C ATOM 478 OG SER A 92 8.683 8.537 5.049 1.00 1.29 O ATOM 0 H SER A 92 9.310 6.104 4.784 1.00 0.73 H new ATOM 0 HA SER A 92 11.275 8.139 4.587 1.00 0.87 H new ATOM 0 HB2 SER A 92 9.260 7.643 6.822 1.00 0.86 H new ATOM 0 HB3 SER A 92 10.049 9.167 6.467 1.00 0.86 H new ATOM 0 HG SER A 92 8.160 7.729 4.865 1.00 1.29 H new ATOM 484 N TYR A 93 11.569 6.161 7.228 1.00 0.89 N ATOM 485 CA TYR A 93 12.558 5.730 8.254 1.00 1.00 C ATOM 486 C TYR A 93 13.846 5.276 7.557 1.00 1.05 C ATOM 487 O TYR A 93 14.935 5.665 7.929 1.00 1.18 O ATOM 488 CB TYR A 93 11.979 4.567 9.063 1.00 0.96 C ATOM 489 CG TYR A 93 12.491 4.633 10.481 1.00 1.27 C ATOM 490 CD1 TYR A 93 13.855 4.447 10.742 1.00 2.13 C ATOM 491 CD2 TYR A 93 11.604 4.880 11.535 1.00 1.62 C ATOM 492 CE1 TYR A 93 14.329 4.507 12.057 1.00 2.53 C ATOM 493 CE2 TYR A 93 12.079 4.940 12.851 1.00 1.95 C ATOM 494 CZ TYR A 93 13.442 4.754 13.112 1.00 2.15 C ATOM 495 OH TYR A 93 13.911 4.813 14.409 1.00 2.64 O ATOM 0 H TYR A 93 10.678 5.666 7.246 1.00 0.89 H new ATOM 0 HA TYR A 93 12.778 6.563 8.922 1.00 1.00 H new ATOM 0 HB2 TYR A 93 10.890 4.613 9.056 1.00 0.96 H new ATOM 0 HB3 TYR A 93 12.261 3.618 8.607 1.00 0.96 H new ATOM 0 HD1 TYR A 93 14.540 4.257 9.929 1.00 2.13 H new ATOM 0 HD2 TYR A 93 10.553 5.024 11.333 1.00 1.62 H new ATOM 0 HE1 TYR A 93 15.380 4.363 12.259 1.00 2.53 H new ATOM 0 HE2 TYR A 93 11.394 5.130 13.664 1.00 1.95 H new ATOM 0 HH TYR A 93 13.165 4.993 15.019 1.00 2.64 H new ATOM 505 N GLY A 94 13.726 4.456 6.543 1.00 0.97 N ATOM 506 CA GLY A 94 14.939 3.980 5.818 1.00 1.05 C ATOM 507 C GLY A 94 15.721 5.181 5.289 1.00 1.16 C ATOM 508 O GLY A 94 16.922 5.271 5.446 1.00 1.29 O ATOM 0 H GLY A 94 12.840 4.097 6.188 1.00 0.97 H new ATOM 0 HA2 GLY A 94 15.566 3.390 6.486 1.00 1.05 H new ATOM 0 HA3 GLY A 94 14.650 3.329 4.993 1.00 1.05 H new ATOM 512 N ILE A 95 15.046 6.107 4.664 1.00 1.14 N ATOM 513 CA ILE A 95 15.754 7.306 4.128 1.00 1.29 C ATOM 514 C ILE A 95 16.493 8.005 5.273 1.00 1.41 C ATOM 515 O ILE A 95 17.649 8.362 5.153 1.00 1.55 O ATOM 516 CB ILE A 95 14.739 8.268 3.488 1.00 1.28 C ATOM 517 CG1 ILE A 95 14.414 7.796 2.067 1.00 1.74 C ATOM 518 CG2 ILE A 95 15.323 9.684 3.420 1.00 1.77 C ATOM 519 CD1 ILE A 95 12.907 7.571 1.936 1.00 2.19 C ATOM 0 H ILE A 95 14.039 6.086 4.501 1.00 1.14 H new ATOM 0 HA ILE A 95 16.472 7.000 3.367 1.00 1.29 H new ATOM 0 HB ILE A 95 13.834 8.279 4.095 1.00 1.28 H new ATOM 0 HG12 ILE A 95 14.746 8.538 1.341 1.00 1.74 H new ATOM 0 HG13 ILE A 95 14.951 6.873 1.847 1.00 1.74 H new ATOM 0 HG21 ILE A 95 14.595 10.356 2.965 1.00 1.77 H new ATOM 0 HG22 ILE A 95 15.557 10.030 4.427 1.00 1.77 H new ATOM 0 HG23 ILE A 95 16.233 9.674 2.820 1.00 1.77 H new ATOM 0 HD11 ILE A 95 12.676 7.235 0.925 1.00 2.19 H new ATOM 0 HD12 ILE A 95 12.589 6.813 2.652 1.00 2.19 H new ATOM 0 HD13 ILE A 95 12.381 8.504 2.138 1.00 2.19 H new ATOM 531 N ARG A 96 15.834 8.209 6.382 1.00 1.37 N ATOM 532 CA ARG A 96 16.503 8.889 7.529 1.00 1.51 C ATOM 533 C ARG A 96 17.763 8.113 7.917 1.00 1.58 C ATOM 534 O ARG A 96 18.820 8.677 8.110 1.00 1.73 O ATOM 535 CB ARG A 96 15.550 8.940 8.727 1.00 1.46 C ATOM 536 CG ARG A 96 16.028 10.006 9.715 1.00 1.73 C ATOM 537 CD ARG A 96 14.852 10.906 10.101 1.00 2.03 C ATOM 538 NE ARG A 96 13.727 10.064 10.600 1.00 2.00 N ATOM 539 CZ ARG A 96 12.742 10.613 11.256 1.00 2.45 C ATOM 540 NH1 ARG A 96 11.739 11.137 10.608 1.00 2.76 N ATOM 541 NH2 ARG A 96 12.760 10.636 12.561 1.00 3.14 N ATOM 0 H ARG A 96 14.865 7.935 6.543 1.00 1.37 H new ATOM 0 HA ARG A 96 16.773 9.904 7.238 1.00 1.51 H new ATOM 0 HB2 ARG A 96 14.538 9.168 8.391 1.00 1.46 H new ATOM 0 HB3 ARG A 96 15.512 7.967 9.216 1.00 1.46 H new ATOM 0 HG2 ARG A 96 16.445 9.533 10.604 1.00 1.73 H new ATOM 0 HG3 ARG A 96 16.824 10.601 9.268 1.00 1.73 H new ATOM 0 HD2 ARG A 96 15.159 11.615 10.870 1.00 2.03 H new ATOM 0 HD3 ARG A 96 14.529 11.491 9.240 1.00 2.03 H new ATOM 0 HE ARG A 96 13.728 9.059 10.428 1.00 2.00 H new ATOM 0 HH11 ARG A 96 11.725 11.118 9.588 1.00 2.76 H new ATOM 0 HH12 ARG A 96 10.969 11.566 11.121 1.00 2.76 H new ATOM 0 HH21 ARG A 96 13.544 10.225 13.068 1.00 3.14 H new ATOM 0 HH22 ARG A 96 11.990 11.065 13.074 1.00 3.14 H new ATOM 555 N ARG A 97 17.665 6.823 8.043 1.00 1.50 N ATOM 556 CA ARG A 97 18.870 6.033 8.417 1.00 1.59 C ATOM 557 C ARG A 97 19.982 6.267 7.389 1.00 1.69 C ATOM 558 O ARG A 97 21.123 6.504 7.736 1.00 1.84 O ATOM 559 CB ARG A 97 18.525 4.542 8.474 1.00 1.50 C ATOM 560 CG ARG A 97 19.426 3.852 9.500 1.00 1.77 C ATOM 561 CD ARG A 97 20.552 3.109 8.780 1.00 2.23 C ATOM 562 NE ARG A 97 19.973 2.017 7.947 1.00 2.70 N ATOM 563 CZ ARG A 97 20.702 1.440 7.031 1.00 3.07 C ATOM 564 NH1 ARG A 97 21.955 1.167 7.270 1.00 3.56 N ATOM 565 NH2 ARG A 97 20.176 1.135 5.876 1.00 3.58 N ATOM 0 H ARG A 97 16.811 6.283 7.905 1.00 1.50 H new ATOM 0 HA ARG A 97 19.213 6.355 9.400 1.00 1.59 H new ATOM 0 HB2 ARG A 97 17.478 4.410 8.746 1.00 1.50 H new ATOM 0 HB3 ARG A 97 18.659 4.088 7.492 1.00 1.50 H new ATOM 0 HG2 ARG A 97 19.844 4.589 10.185 1.00 1.77 H new ATOM 0 HG3 ARG A 97 18.842 3.154 10.100 1.00 1.77 H new ATOM 0 HD2 ARG A 97 21.115 3.800 8.153 1.00 2.23 H new ATOM 0 HD3 ARG A 97 21.252 2.695 9.506 1.00 2.23 H new ATOM 0 HE ARG A 97 19.008 1.721 8.093 1.00 2.70 H new ATOM 0 HH11 ARG A 97 22.365 1.404 8.173 1.00 3.56 H new ATOM 0 HH12 ARG A 97 22.524 0.716 6.554 1.00 3.56 H new ATOM 0 HH21 ARG A 97 19.196 1.348 5.690 1.00 3.58 H new ATOM 0 HH22 ARG A 97 20.745 0.684 5.160 1.00 3.58 H new ATOM 946 N GLY B 79 -5.691 -7.507 -0.372 1.00 0.30 N ATOM 947 CA GLY B 79 -5.565 -6.089 -0.810 1.00 0.28 C ATOM 948 C GLY B 79 -4.441 -5.402 -0.034 1.00 0.22 C ATOM 949 O GLY B 79 -3.599 -4.740 -0.610 1.00 0.23 O ATOM 0 HA2 GLY B 79 -5.359 -6.047 -1.879 1.00 0.28 H new ATOM 0 HA3 GLY B 79 -6.506 -5.564 -0.646 1.00 0.28 H new ATOM 953 N VAL B 80 -4.406 -5.551 1.263 1.00 0.22 N ATOM 954 CA VAL B 80 -3.317 -4.898 2.039 1.00 0.23 C ATOM 955 C VAL B 80 -1.968 -5.385 1.506 1.00 0.22 C ATOM 956 O VAL B 80 -1.076 -4.605 1.221 1.00 0.23 O ATOM 957 CB VAL B 80 -3.459 -5.262 3.517 1.00 0.27 C ATOM 958 CG1 VAL B 80 -2.416 -4.499 4.334 1.00 0.33 C ATOM 959 CG2 VAL B 80 -4.864 -4.880 3.997 1.00 0.30 C ATOM 0 H VAL B 80 -5.076 -6.090 1.812 1.00 0.22 H new ATOM 0 HA VAL B 80 -3.379 -3.815 1.933 1.00 0.23 H new ATOM 0 HB VAL B 80 -3.305 -6.333 3.647 1.00 0.27 H new ATOM 0 HG11 VAL B 80 -2.518 -4.759 5.388 1.00 0.33 H new ATOM 0 HG12 VAL B 80 -1.417 -4.766 3.989 1.00 0.33 H new ATOM 0 HG13 VAL B 80 -2.568 -3.427 4.208 1.00 0.33 H new ATOM 0 HG21 VAL B 80 -4.971 -5.137 5.051 1.00 0.30 H new ATOM 0 HG22 VAL B 80 -5.014 -3.808 3.868 1.00 0.30 H new ATOM 0 HG23 VAL B 80 -5.608 -5.423 3.414 1.00 0.30 H new ATOM 969 N MET B 81 -1.823 -6.673 1.343 1.00 0.22 N ATOM 970 CA MET B 81 -0.550 -7.221 0.801 1.00 0.23 C ATOM 971 C MET B 81 -0.279 -6.598 -0.569 1.00 0.24 C ATOM 972 O MET B 81 0.815 -6.155 -0.861 1.00 0.25 O ATOM 973 CB MET B 81 -0.667 -8.739 0.663 1.00 0.26 C ATOM 974 CG MET B 81 -0.613 -9.383 2.050 1.00 0.32 C ATOM 975 SD MET B 81 0.293 -10.946 1.954 1.00 1.15 S ATOM 976 CE MET B 81 1.292 -10.720 3.446 1.00 1.83 C ATOM 0 H MET B 81 -2.535 -7.370 1.563 1.00 0.22 H new ATOM 0 HA MET B 81 0.271 -6.985 1.478 1.00 0.23 H new ATOM 0 HB2 MET B 81 -1.602 -8.999 0.166 1.00 0.26 H new ATOM 0 HB3 MET B 81 0.142 -9.122 0.041 1.00 0.26 H new ATOM 0 HG2 MET B 81 -0.126 -8.711 2.756 1.00 0.32 H new ATOM 0 HG3 MET B 81 -1.623 -9.558 2.421 1.00 0.32 H new ATOM 0 HE1 MET B 81 1.940 -11.585 3.584 1.00 1.83 H new ATOM 0 HE2 MET B 81 1.902 -9.823 3.343 1.00 1.83 H new ATOM 0 HE3 MET B 81 0.636 -10.616 4.311 1.00 1.83 H new ATOM 986 N ALA B 82 -1.276 -6.575 -1.412 1.00 0.25 N ATOM 987 CA ALA B 82 -1.101 -5.997 -2.772 1.00 0.27 C ATOM 988 C ALA B 82 -0.621 -4.546 -2.668 1.00 0.26 C ATOM 989 O ALA B 82 0.298 -4.145 -3.354 1.00 0.27 O ATOM 990 CB ALA B 82 -2.424 -6.070 -3.549 1.00 0.31 C ATOM 0 H ALA B 82 -2.210 -6.935 -1.214 1.00 0.25 H new ATOM 0 HA ALA B 82 -0.349 -6.575 -3.310 1.00 0.27 H new ATOM 0 HB1 ALA B 82 -2.286 -5.645 -4.543 1.00 0.31 H new ATOM 0 HB2 ALA B 82 -2.736 -7.111 -3.640 1.00 0.31 H new ATOM 0 HB3 ALA B 82 -3.190 -5.507 -3.016 1.00 0.31 H new ATOM 996 N GLY B 83 -1.225 -3.744 -1.825 1.00 0.25 N ATOM 997 CA GLY B 83 -0.773 -2.332 -1.718 1.00 0.26 C ATOM 998 C GLY B 83 0.713 -2.309 -1.366 1.00 0.24 C ATOM 999 O GLY B 83 1.494 -1.608 -1.978 1.00 0.24 O ATOM 0 H GLY B 83 -2.000 -4.006 -1.216 1.00 0.25 H new ATOM 0 HA2 GLY B 83 -0.945 -1.810 -2.659 1.00 0.26 H new ATOM 0 HA3 GLY B 83 -1.349 -1.810 -0.954 1.00 0.26 H new ATOM 1003 N VAL B 84 1.117 -3.082 -0.393 1.00 0.22 N ATOM 1004 CA VAL B 84 2.561 -3.102 -0.027 1.00 0.21 C ATOM 1005 C VAL B 84 3.392 -3.490 -1.256 1.00 0.21 C ATOM 1006 O VAL B 84 4.380 -2.859 -1.574 1.00 0.21 O ATOM 1007 CB VAL B 84 2.792 -4.122 1.088 1.00 0.23 C ATOM 1008 CG1 VAL B 84 4.249 -4.049 1.552 1.00 0.28 C ATOM 1009 CG2 VAL B 84 1.868 -3.808 2.266 1.00 0.31 C ATOM 0 H VAL B 84 0.516 -3.694 0.159 1.00 0.22 H new ATOM 0 HA VAL B 84 2.862 -2.113 0.319 1.00 0.21 H new ATOM 0 HB VAL B 84 2.578 -5.123 0.714 1.00 0.23 H new ATOM 0 HG11 VAL B 84 4.415 -4.776 2.347 1.00 0.28 H new ATOM 0 HG12 VAL B 84 4.909 -4.271 0.714 1.00 0.28 H new ATOM 0 HG13 VAL B 84 4.462 -3.048 1.926 1.00 0.28 H new ATOM 0 HG21 VAL B 84 2.032 -4.535 3.061 1.00 0.31 H new ATOM 0 HG22 VAL B 84 2.082 -2.807 2.640 1.00 0.31 H new ATOM 0 HG23 VAL B 84 0.830 -3.858 1.938 1.00 0.31 H new ATOM 1019 N ILE B 85 2.995 -4.526 -1.951 1.00 0.23 N ATOM 1020 CA ILE B 85 3.757 -4.959 -3.159 1.00 0.25 C ATOM 1021 C ILE B 85 3.847 -3.805 -4.163 1.00 0.26 C ATOM 1022 O ILE B 85 4.902 -3.515 -4.692 1.00 0.26 O ATOM 1023 CB ILE B 85 3.045 -6.144 -3.811 1.00 0.30 C ATOM 1024 CG1 ILE B 85 2.983 -7.308 -2.818 1.00 0.32 C ATOM 1025 CG2 ILE B 85 3.815 -6.581 -5.059 1.00 0.40 C ATOM 1026 CD1 ILE B 85 4.401 -7.774 -2.486 1.00 1.06 C ATOM 0 H ILE B 85 2.174 -5.091 -1.733 1.00 0.23 H new ATOM 0 HA ILE B 85 4.763 -5.253 -2.860 1.00 0.25 H new ATOM 0 HB ILE B 85 2.034 -5.850 -4.093 1.00 0.30 H new ATOM 0 HG12 ILE B 85 2.469 -6.997 -1.909 1.00 0.32 H new ATOM 0 HG13 ILE B 85 2.409 -8.131 -3.243 1.00 0.32 H new ATOM 0 HG21 ILE B 85 3.306 -7.426 -5.523 1.00 0.40 H new ATOM 0 HG22 ILE B 85 3.862 -5.753 -5.766 1.00 0.40 H new ATOM 0 HG23 ILE B 85 4.826 -6.876 -4.778 1.00 0.40 H new ATOM 0 HD11 ILE B 85 4.356 -8.602 -1.779 1.00 1.06 H new ATOM 0 HD12 ILE B 85 4.899 -8.102 -3.398 1.00 1.06 H new ATOM 0 HD13 ILE B 85 4.961 -6.950 -2.044 1.00 1.06 H new ATOM 1038 N GLY B 86 2.751 -3.149 -4.435 1.00 0.27 N ATOM 1039 CA GLY B 86 2.783 -2.022 -5.410 1.00 0.30 C ATOM 1040 C GLY B 86 3.802 -0.981 -4.949 1.00 0.27 C ATOM 1041 O GLY B 86 4.618 -0.515 -5.719 1.00 0.29 O ATOM 0 H GLY B 86 1.838 -3.344 -4.025 1.00 0.27 H new ATOM 0 HA2 GLY B 86 3.047 -2.391 -6.401 1.00 0.30 H new ATOM 0 HA3 GLY B 86 1.795 -1.569 -5.491 1.00 0.30 H new ATOM 1045 N THR B 87 3.768 -0.614 -3.698 1.00 0.24 N ATOM 1046 CA THR B 87 4.743 0.392 -3.197 1.00 0.24 C ATOM 1047 C THR B 87 6.163 -0.109 -3.463 1.00 0.24 C ATOM 1048 O THR B 87 7.005 0.616 -3.956 1.00 0.28 O ATOM 1049 CB THR B 87 4.547 0.601 -1.695 1.00 0.25 C ATOM 1050 OG1 THR B 87 3.194 0.956 -1.440 1.00 0.32 O ATOM 1051 CG2 THR B 87 5.470 1.721 -1.213 1.00 0.28 C ATOM 0 H THR B 87 3.109 -0.966 -3.004 1.00 0.24 H new ATOM 0 HA THR B 87 4.584 1.339 -3.712 1.00 0.24 H new ATOM 0 HB THR B 87 4.787 -0.320 -1.164 1.00 0.25 H new ATOM 0 HG1 THR B 87 2.633 0.153 -1.473 1.00 0.32 H new ATOM 0 HG21 THR B 87 5.331 1.871 -0.142 1.00 0.28 H new ATOM 0 HG22 THR B 87 6.507 1.448 -1.410 1.00 0.28 H new ATOM 0 HG23 THR B 87 5.231 2.643 -1.743 1.00 0.28 H new ATOM 1059 N ILE B 88 6.437 -1.344 -3.142 1.00 0.23 N ATOM 1060 CA ILE B 88 7.803 -1.889 -3.379 1.00 0.29 C ATOM 1061 C ILE B 88 8.156 -1.741 -4.859 1.00 0.33 C ATOM 1062 O ILE B 88 9.227 -1.285 -5.208 1.00 0.40 O ATOM 1063 CB ILE B 88 7.837 -3.367 -2.989 1.00 0.33 C ATOM 1064 CG1 ILE B 88 7.678 -3.497 -1.472 1.00 0.34 C ATOM 1065 CG2 ILE B 88 9.174 -3.979 -3.414 1.00 0.40 C ATOM 1066 CD1 ILE B 88 7.570 -4.974 -1.093 1.00 0.41 C ATOM 0 H ILE B 88 5.774 -1.998 -2.726 1.00 0.23 H new ATOM 0 HA ILE B 88 8.526 -1.340 -2.776 1.00 0.29 H new ATOM 0 HB ILE B 88 7.023 -3.892 -3.488 1.00 0.33 H new ATOM 0 HG12 ILE B 88 8.530 -3.043 -0.967 1.00 0.34 H new ATOM 0 HG13 ILE B 88 6.788 -2.960 -1.142 1.00 0.34 H new ATOM 0 HG21 ILE B 88 9.197 -5.033 -3.135 1.00 0.40 H new ATOM 0 HG22 ILE B 88 9.290 -3.887 -4.494 1.00 0.40 H new ATOM 0 HG23 ILE B 88 9.989 -3.454 -2.916 1.00 0.40 H new ATOM 0 HD11 ILE B 88 7.457 -5.065 -0.013 1.00 0.41 H new ATOM 0 HD12 ILE B 88 6.704 -5.414 -1.587 1.00 0.41 H new ATOM 0 HD13 ILE B 88 8.472 -5.498 -1.409 1.00 0.41 H new ATOM 1078 N LEU B 89 7.263 -2.116 -5.733 1.00 0.33 N ATOM 1079 CA LEU B 89 7.547 -1.989 -7.187 1.00 0.41 C ATOM 1080 C LEU B 89 7.873 -0.522 -7.497 1.00 0.44 C ATOM 1081 O LEU B 89 8.833 -0.220 -8.177 1.00 0.51 O ATOM 1082 CB LEU B 89 6.318 -2.483 -7.985 1.00 0.44 C ATOM 1083 CG LEU B 89 5.876 -1.450 -9.029 1.00 0.76 C ATOM 1084 CD1 LEU B 89 6.991 -1.251 -10.058 1.00 1.14 C ATOM 1085 CD2 LEU B 89 4.614 -1.947 -9.737 1.00 1.06 C ATOM 0 H LEU B 89 6.349 -2.505 -5.501 1.00 0.33 H new ATOM 0 HA LEU B 89 8.403 -2.599 -7.475 1.00 0.41 H new ATOM 0 HB2 LEU B 89 6.558 -3.424 -8.481 1.00 0.44 H new ATOM 0 HB3 LEU B 89 5.495 -2.685 -7.300 1.00 0.44 H new ATOM 0 HG LEU B 89 5.666 -0.502 -8.533 1.00 0.76 H new ATOM 0 HD11 LEU B 89 6.675 -0.517 -10.799 1.00 1.14 H new ATOM 0 HD12 LEU B 89 7.891 -0.896 -9.556 1.00 1.14 H new ATOM 0 HD13 LEU B 89 7.202 -2.199 -10.553 1.00 1.14 H new ATOM 0 HD21 LEU B 89 4.300 -1.213 -10.479 1.00 1.06 H new ATOM 0 HD22 LEU B 89 4.824 -2.896 -10.231 1.00 1.06 H new ATOM 0 HD23 LEU B 89 3.818 -2.087 -9.006 1.00 1.06 H new ATOM 1097 N LEU B 90 7.078 0.391 -7.004 1.00 0.40 N ATOM 1098 CA LEU B 90 7.345 1.835 -7.273 1.00 0.47 C ATOM 1099 C LEU B 90 8.753 2.192 -6.794 1.00 0.51 C ATOM 1100 O LEU B 90 9.514 2.827 -7.498 1.00 0.60 O ATOM 1101 CB LEU B 90 6.324 2.702 -6.531 1.00 0.47 C ATOM 1102 CG LEU B 90 5.125 2.971 -7.443 1.00 1.14 C ATOM 1103 CD1 LEU B 90 4.274 1.704 -7.557 1.00 2.02 C ATOM 1104 CD2 LEU B 90 4.278 4.101 -6.854 1.00 1.67 C ATOM 0 H LEU B 90 6.258 0.200 -6.428 1.00 0.40 H new ATOM 0 HA LEU B 90 7.263 2.019 -8.344 1.00 0.47 H new ATOM 0 HB2 LEU B 90 5.997 2.199 -5.621 1.00 0.47 H new ATOM 0 HB3 LEU B 90 6.782 3.643 -6.228 1.00 0.47 H new ATOM 0 HG LEU B 90 5.481 3.260 -8.432 1.00 1.14 H new ATOM 0 HD11 LEU B 90 3.420 1.896 -8.207 1.00 2.02 H new ATOM 0 HD12 LEU B 90 4.876 0.898 -7.977 1.00 2.02 H new ATOM 0 HD13 LEU B 90 3.919 1.414 -6.568 1.00 2.02 H new ATOM 0 HD21 LEU B 90 3.424 4.292 -7.504 1.00 1.67 H new ATOM 0 HD22 LEU B 90 3.923 3.812 -5.865 1.00 1.67 H new ATOM 0 HD23 LEU B 90 4.882 5.005 -6.773 1.00 1.67 H new