USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=5 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 -143:sc= -0.603 (180deg=-2.96!) USER MOD Single : A 87 THR OG1 : rot 77:sc= -1.16 USER MOD Single : A 92 SER OG : rot 180:sc= 0.0489 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 -20:sc= -1.93! USER MOD ----------------------------------------------------------------- ATOM 207 N LEU A 75 -13.656 -1.887 2.772 1.00 0.72 N ATOM 208 CA LEU A 75 -12.605 -2.332 3.728 1.00 0.69 C ATOM 209 C LEU A 75 -11.411 -2.888 2.957 1.00 0.58 C ATOM 210 O LEU A 75 -10.278 -2.548 3.232 1.00 0.50 O ATOM 211 CB LEU A 75 -13.168 -3.419 4.646 1.00 0.82 C ATOM 212 CG LEU A 75 -12.394 -3.425 5.967 1.00 0.88 C ATOM 213 CD1 LEU A 75 -12.724 -4.699 6.746 1.00 0.87 C ATOM 214 CD2 LEU A 75 -10.892 -3.382 5.679 1.00 1.02 C ATOM 0 HA LEU A 75 -12.285 -1.481 4.329 1.00 0.69 H new ATOM 0 HB2 LEU A 75 -14.227 -3.239 4.834 1.00 0.82 H new ATOM 0 HB3 LEU A 75 -13.091 -4.393 4.163 1.00 0.82 H new ATOM 0 HG LEU A 75 -12.677 -2.553 6.557 1.00 0.88 H new ATOM 0 HD11 LEU A 75 -12.173 -4.703 7.686 1.00 0.87 H new ATOM 0 HD12 LEU A 75 -13.794 -4.733 6.952 1.00 0.87 H new ATOM 0 HD13 LEU A 75 -12.441 -5.570 6.155 1.00 0.87 H new ATOM 0 HD21 LEU A 75 -10.341 -3.386 6.619 1.00 1.02 H new ATOM 0 HD22 LEU A 75 -10.610 -4.254 5.089 1.00 1.02 H new ATOM 0 HD23 LEU A 75 -10.654 -2.475 5.123 1.00 1.02 H new ATOM 226 N ILE A 76 -11.639 -3.737 1.993 1.00 0.62 N ATOM 227 CA ILE A 76 -10.489 -4.287 1.230 1.00 0.57 C ATOM 228 C ILE A 76 -9.698 -3.131 0.618 1.00 0.45 C ATOM 229 O ILE A 76 -8.491 -3.058 0.744 1.00 0.38 O ATOM 230 CB ILE A 76 -11.007 -5.199 0.117 1.00 0.69 C ATOM 231 CG1 ILE A 76 -11.633 -6.449 0.738 1.00 0.91 C ATOM 232 CG2 ILE A 76 -9.846 -5.602 -0.794 1.00 0.76 C ATOM 233 CD1 ILE A 76 -12.484 -7.164 -0.312 1.00 1.10 C ATOM 0 H ILE A 76 -12.560 -4.069 1.705 1.00 0.62 H new ATOM 0 HA ILE A 76 -9.844 -4.861 1.896 1.00 0.57 H new ATOM 0 HB ILE A 76 -11.758 -4.671 -0.470 1.00 0.69 H new ATOM 0 HG12 ILE A 76 -10.853 -7.116 1.106 1.00 0.91 H new ATOM 0 HG13 ILE A 76 -12.248 -6.174 1.595 1.00 0.91 H new ATOM 0 HG21 ILE A 76 -10.215 -6.252 -1.587 1.00 0.76 H new ATOM 0 HG22 ILE A 76 -9.402 -4.709 -1.234 1.00 0.76 H new ATOM 0 HG23 ILE A 76 -9.093 -6.132 -0.211 1.00 0.76 H new ATOM 0 HD11 ILE A 76 -12.931 -8.055 0.128 1.00 1.10 H new ATOM 0 HD12 ILE A 76 -13.272 -6.495 -0.658 1.00 1.10 H new ATOM 0 HD13 ILE A 76 -11.856 -7.452 -1.155 1.00 1.10 H new ATOM 245 N ILE A 77 -10.369 -2.209 -0.020 1.00 0.44 N ATOM 246 CA ILE A 77 -9.646 -1.047 -0.605 1.00 0.36 C ATOM 247 C ILE A 77 -8.891 -0.326 0.512 1.00 0.28 C ATOM 248 O ILE A 77 -7.726 -0.004 0.387 1.00 0.25 O ATOM 249 CB ILE A 77 -10.643 -0.099 -1.287 1.00 0.39 C ATOM 250 CG1 ILE A 77 -9.896 0.796 -2.279 1.00 1.21 C ATOM 251 CG2 ILE A 77 -11.343 0.774 -0.246 1.00 1.18 C ATOM 252 CD1 ILE A 77 -10.869 1.296 -3.349 1.00 1.58 C ATOM 0 H ILE A 77 -11.379 -2.211 -0.160 1.00 0.44 H new ATOM 0 HA ILE A 77 -8.936 -1.388 -1.358 1.00 0.36 H new ATOM 0 HB ILE A 77 -11.391 -0.692 -1.813 1.00 0.39 H new ATOM 0 HG12 ILE A 77 -9.448 1.641 -1.756 1.00 1.21 H new ATOM 0 HG13 ILE A 77 -9.082 0.241 -2.744 1.00 1.21 H new ATOM 0 HG21 ILE A 77 -12.047 1.441 -0.744 1.00 1.18 H new ATOM 0 HG22 ILE A 77 -11.881 0.140 0.458 1.00 1.18 H new ATOM 0 HG23 ILE A 77 -10.601 1.365 0.291 1.00 1.18 H new ATOM 0 HD11 ILE A 77 -10.337 1.933 -4.055 1.00 1.58 H new ATOM 0 HD12 ILE A 77 -11.296 0.445 -3.879 1.00 1.58 H new ATOM 0 HD13 ILE A 77 -11.668 1.867 -2.876 1.00 1.58 H new ATOM 264 N PHE A 78 -9.556 -0.075 1.612 1.00 0.31 N ATOM 265 CA PHE A 78 -8.887 0.623 2.748 1.00 0.32 C ATOM 266 C PHE A 78 -7.652 -0.167 3.184 1.00 0.30 C ATOM 267 O PHE A 78 -6.591 0.389 3.380 1.00 0.30 O ATOM 268 CB PHE A 78 -9.852 0.753 3.931 1.00 0.41 C ATOM 269 CG PHE A 78 -10.380 2.168 3.990 1.00 0.80 C ATOM 270 CD1 PHE A 78 -11.032 2.717 2.879 1.00 1.66 C ATOM 271 CD2 PHE A 78 -10.214 2.930 5.153 1.00 1.52 C ATOM 272 CE1 PHE A 78 -11.518 4.029 2.932 1.00 2.09 C ATOM 273 CE2 PHE A 78 -10.701 4.241 5.205 1.00 1.97 C ATOM 274 CZ PHE A 78 -11.354 4.791 4.095 1.00 1.95 C ATOM 0 H PHE A 78 -10.532 -0.324 1.771 1.00 0.31 H new ATOM 0 HA PHE A 78 -8.587 1.619 2.421 1.00 0.32 H new ATOM 0 HB2 PHE A 78 -10.677 0.049 3.822 1.00 0.41 H new ATOM 0 HB3 PHE A 78 -9.341 0.504 4.861 1.00 0.41 H new ATOM 0 HD1 PHE A 78 -11.160 2.129 1.982 1.00 1.66 H new ATOM 0 HD2 PHE A 78 -9.710 2.506 6.009 1.00 1.52 H new ATOM 0 HE1 PHE A 78 -12.020 4.454 2.075 1.00 2.09 H new ATOM 0 HE2 PHE A 78 -10.573 4.829 6.102 1.00 1.97 H new ATOM 0 HZ PHE A 78 -11.731 5.802 4.136 1.00 1.95 H new ATOM 284 N GLY A 79 -7.780 -1.456 3.348 1.00 0.31 N ATOM 285 CA GLY A 79 -6.603 -2.262 3.782 1.00 0.32 C ATOM 286 C GLY A 79 -5.455 -2.063 2.792 1.00 0.26 C ATOM 287 O GLY A 79 -4.330 -1.815 3.178 1.00 0.26 O ATOM 0 H GLY A 79 -8.641 -1.982 3.202 1.00 0.31 H new ATOM 0 HA2 GLY A 79 -6.291 -1.960 4.782 1.00 0.32 H new ATOM 0 HA3 GLY A 79 -6.872 -3.317 3.836 1.00 0.32 H new ATOM 291 N VAL A 80 -5.724 -2.155 1.516 1.00 0.23 N ATOM 292 CA VAL A 80 -4.633 -1.955 0.524 1.00 0.22 C ATOM 293 C VAL A 80 -4.016 -0.571 0.745 1.00 0.21 C ATOM 294 O VAL A 80 -2.810 -0.419 0.830 1.00 0.22 O ATOM 295 CB VAL A 80 -5.209 -2.058 -0.890 1.00 0.24 C ATOM 296 CG1 VAL A 80 -4.100 -1.804 -1.912 1.00 0.28 C ATOM 297 CG2 VAL A 80 -5.784 -3.464 -1.100 1.00 0.28 C ATOM 0 H VAL A 80 -6.643 -2.358 1.123 1.00 0.23 H new ATOM 0 HA VAL A 80 -3.865 -2.718 0.647 1.00 0.22 H new ATOM 0 HB VAL A 80 -5.997 -1.316 -1.019 1.00 0.24 H new ATOM 0 HG11 VAL A 80 -4.510 -1.877 -2.919 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -3.687 -0.807 -1.760 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -3.312 -2.547 -1.786 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -6.196 -3.542 -2.106 1.00 0.28 H new ATOM 0 HG22 VAL A 80 -4.993 -4.203 -0.973 1.00 0.28 H new ATOM 0 HG23 VAL A 80 -6.573 -3.647 -0.370 1.00 0.28 H new ATOM 307 N MET A 81 -4.838 0.436 0.870 1.00 0.22 N ATOM 308 CA MET A 81 -4.311 1.807 1.119 1.00 0.25 C ATOM 309 C MET A 81 -3.472 1.793 2.397 1.00 0.27 C ATOM 310 O MET A 81 -2.375 2.315 2.444 1.00 0.28 O ATOM 311 CB MET A 81 -5.480 2.780 1.285 1.00 0.29 C ATOM 312 CG MET A 81 -6.403 2.679 0.069 1.00 0.36 C ATOM 313 SD MET A 81 -6.288 4.202 -0.903 1.00 1.07 S ATOM 314 CE MET A 81 -6.639 5.356 0.444 1.00 1.70 C ATOM 0 H MET A 81 -5.854 0.367 0.810 1.00 0.22 H new ATOM 0 HA MET A 81 -3.695 2.125 0.278 1.00 0.25 H new ATOM 0 HB2 MET A 81 -6.033 2.549 2.195 1.00 0.29 H new ATOM 0 HB3 MET A 81 -5.107 3.799 1.389 1.00 0.29 H new ATOM 0 HG2 MET A 81 -6.123 1.822 -0.543 1.00 0.36 H new ATOM 0 HG3 MET A 81 -7.431 2.518 0.392 1.00 0.36 H new ATOM 0 HE1 MET A 81 -7.241 6.183 0.067 1.00 1.70 H new ATOM 0 HE2 MET A 81 -7.185 4.839 1.233 1.00 1.70 H new ATOM 0 HE3 MET A 81 -5.702 5.743 0.845 1.00 1.70 H new ATOM 324 N ALA A 82 -3.990 1.197 3.437 1.00 0.28 N ATOM 325 CA ALA A 82 -3.246 1.137 4.725 1.00 0.32 C ATOM 326 C ALA A 82 -1.882 0.474 4.505 1.00 0.30 C ATOM 327 O ALA A 82 -0.873 0.959 4.977 1.00 0.30 O ATOM 328 CB ALA A 82 -4.059 0.358 5.768 1.00 0.37 C ATOM 0 H ALA A 82 -4.905 0.746 3.448 1.00 0.28 H new ATOM 0 HA ALA A 82 -3.089 2.150 5.096 1.00 0.32 H new ATOM 0 HB1 ALA A 82 -3.506 0.320 6.706 1.00 0.37 H new ATOM 0 HB2 ALA A 82 -5.015 0.856 5.930 1.00 0.37 H new ATOM 0 HB3 ALA A 82 -4.235 -0.656 5.409 1.00 0.37 H new ATOM 334 N GLY A 83 -1.830 -0.629 3.802 1.00 0.28 N ATOM 335 CA GLY A 83 -0.517 -1.290 3.582 1.00 0.27 C ATOM 336 C GLY A 83 0.437 -0.296 2.924 1.00 0.23 C ATOM 337 O GLY A 83 1.567 -0.138 3.344 1.00 0.23 O ATOM 0 H GLY A 83 -2.633 -1.093 3.377 1.00 0.28 H new ATOM 0 HA2 GLY A 83 -0.106 -1.635 4.531 1.00 0.27 H new ATOM 0 HA3 GLY A 83 -0.640 -2.169 2.949 1.00 0.27 H new ATOM 341 N VAL A 84 -0.004 0.386 1.902 1.00 0.21 N ATOM 342 CA VAL A 84 0.894 1.373 1.239 1.00 0.19 C ATOM 343 C VAL A 84 1.369 2.402 2.272 1.00 0.20 C ATOM 344 O VAL A 84 2.543 2.705 2.368 1.00 0.19 O ATOM 345 CB VAL A 84 0.130 2.086 0.123 1.00 0.22 C ATOM 346 CG1 VAL A 84 1.030 3.141 -0.522 1.00 0.28 C ATOM 347 CG2 VAL A 84 -0.296 1.064 -0.933 1.00 0.27 C ATOM 0 H VAL A 84 -0.938 0.304 1.501 1.00 0.21 H new ATOM 0 HA VAL A 84 1.756 0.857 0.816 1.00 0.19 H new ATOM 0 HB VAL A 84 -0.753 2.571 0.540 1.00 0.22 H new ATOM 0 HG11 VAL A 84 0.484 3.648 -1.317 1.00 0.28 H new ATOM 0 HG12 VAL A 84 1.334 3.869 0.230 1.00 0.28 H new ATOM 0 HG13 VAL A 84 1.914 2.659 -0.939 1.00 0.28 H new ATOM 0 HG21 VAL A 84 -0.841 1.570 -1.730 1.00 0.27 H new ATOM 0 HG22 VAL A 84 0.588 0.580 -1.348 1.00 0.27 H new ATOM 0 HG23 VAL A 84 -0.939 0.313 -0.474 1.00 0.27 H new ATOM 357 N ILE A 85 0.465 2.938 3.053 1.00 0.23 N ATOM 358 CA ILE A 85 0.864 3.941 4.083 1.00 0.27 C ATOM 359 C ILE A 85 1.909 3.332 5.023 1.00 0.27 C ATOM 360 O ILE A 85 2.920 3.937 5.317 1.00 0.28 O ATOM 361 CB ILE A 85 -0.365 4.355 4.896 1.00 0.33 C ATOM 362 CG1 ILE A 85 -1.428 4.927 3.957 1.00 0.67 C ATOM 363 CG2 ILE A 85 0.036 5.417 5.921 1.00 0.75 C ATOM 364 CD1 ILE A 85 -0.788 5.962 3.030 1.00 1.20 C ATOM 0 H ILE A 85 -0.532 2.723 3.021 1.00 0.23 H new ATOM 0 HA ILE A 85 1.288 4.814 3.587 1.00 0.27 H new ATOM 0 HB ILE A 85 -0.769 3.485 5.414 1.00 0.33 H new ATOM 0 HG12 ILE A 85 -1.878 4.127 3.370 1.00 0.67 H new ATOM 0 HG13 ILE A 85 -2.229 5.387 4.535 1.00 0.67 H new ATOM 0 HG21 ILE A 85 -0.839 5.712 6.500 1.00 0.75 H new ATOM 0 HG22 ILE A 85 0.794 5.009 6.590 1.00 0.75 H new ATOM 0 HG23 ILE A 85 0.440 6.288 5.404 1.00 0.75 H new ATOM 0 HD11 ILE A 85 -1.546 6.369 2.361 1.00 1.20 H new ATOM 0 HD12 ILE A 85 -0.359 6.768 3.626 1.00 1.20 H new ATOM 0 HD13 ILE A 85 -0.002 5.487 2.442 1.00 1.20 H new ATOM 376 N GLY A 86 1.668 2.140 5.501 1.00 0.29 N ATOM 377 CA GLY A 86 2.640 1.495 6.426 1.00 0.33 C ATOM 378 C GLY A 86 4.009 1.404 5.756 1.00 0.30 C ATOM 379 O GLY A 86 5.020 1.731 6.344 1.00 0.33 O ATOM 0 H GLY A 86 0.838 1.586 5.289 1.00 0.29 H new ATOM 0 HA2 GLY A 86 2.714 2.070 7.349 1.00 0.33 H new ATOM 0 HA3 GLY A 86 2.291 0.499 6.698 1.00 0.33 H new ATOM 383 N THR A 87 4.055 0.957 4.531 1.00 0.25 N ATOM 384 CA THR A 87 5.367 0.843 3.838 1.00 0.25 C ATOM 385 C THR A 87 6.057 2.206 3.825 1.00 0.26 C ATOM 386 O THR A 87 7.224 2.321 4.144 1.00 0.32 O ATOM 387 CB THR A 87 5.148 0.367 2.401 1.00 0.24 C ATOM 388 OG1 THR A 87 4.442 -0.867 2.415 1.00 0.34 O ATOM 389 CG2 THR A 87 6.501 0.178 1.712 1.00 0.31 C ATOM 0 H THR A 87 3.245 0.667 3.983 1.00 0.25 H new ATOM 0 HA THR A 87 5.994 0.124 4.365 1.00 0.25 H new ATOM 0 HB THR A 87 4.567 1.111 1.855 1.00 0.24 H new ATOM 0 HG1 THR A 87 3.493 -0.699 2.594 1.00 0.34 H new ATOM 0 HG21 THR A 87 6.344 -0.161 0.688 1.00 0.31 H new ATOM 0 HG22 THR A 87 7.040 1.126 1.702 1.00 0.31 H new ATOM 0 HG23 THR A 87 7.085 -0.565 2.255 1.00 0.31 H new ATOM 397 N ILE A 88 5.353 3.245 3.463 1.00 0.24 N ATOM 398 CA ILE A 88 5.992 4.591 3.443 1.00 0.33 C ATOM 399 C ILE A 88 6.544 4.909 4.835 1.00 0.39 C ATOM 400 O ILE A 88 7.676 5.325 4.986 1.00 0.47 O ATOM 401 CB ILE A 88 4.954 5.645 3.055 1.00 0.37 C ATOM 402 CG1 ILE A 88 4.414 5.337 1.656 1.00 0.39 C ATOM 403 CG2 ILE A 88 5.608 7.028 3.054 1.00 0.47 C ATOM 404 CD1 ILE A 88 3.444 6.440 1.228 1.00 0.49 C ATOM 0 H ILE A 88 4.373 3.221 3.183 1.00 0.24 H new ATOM 0 HA ILE A 88 6.804 4.598 2.716 1.00 0.33 H new ATOM 0 HB ILE A 88 4.135 5.630 3.774 1.00 0.37 H new ATOM 0 HG12 ILE A 88 5.237 5.266 0.945 1.00 0.39 H new ATOM 0 HG13 ILE A 88 3.907 4.372 1.655 1.00 0.39 H new ATOM 0 HG21 ILE A 88 4.869 7.780 2.778 1.00 0.47 H new ATOM 0 HG22 ILE A 88 5.995 7.248 4.049 1.00 0.47 H new ATOM 0 HG23 ILE A 88 6.427 7.043 2.335 1.00 0.47 H new ATOM 0 HD11 ILE A 88 3.060 6.220 0.232 1.00 0.49 H new ATOM 0 HD12 ILE A 88 2.615 6.490 1.934 1.00 0.49 H new ATOM 0 HD13 ILE A 88 3.965 7.397 1.213 1.00 0.49 H new ATOM 416 N LEU A 89 5.755 4.699 5.855 1.00 0.39 N ATOM 417 CA LEU A 89 6.234 4.973 7.237 1.00 0.49 C ATOM 418 C LEU A 89 7.496 4.138 7.494 1.00 0.53 C ATOM 419 O LEU A 89 8.493 4.629 7.986 1.00 0.62 O ATOM 420 CB LEU A 89 5.106 4.629 8.235 1.00 0.53 C ATOM 421 CG LEU A 89 5.600 3.686 9.337 1.00 0.59 C ATOM 422 CD1 LEU A 89 6.588 4.427 10.240 1.00 0.68 C ATOM 423 CD2 LEU A 89 4.408 3.209 10.171 1.00 0.65 C ATOM 0 H LEU A 89 4.799 4.349 5.789 1.00 0.39 H new ATOM 0 HA LEU A 89 6.488 6.025 7.365 1.00 0.49 H new ATOM 0 HB2 LEU A 89 4.723 5.546 8.684 1.00 0.53 H new ATOM 0 HB3 LEU A 89 4.276 4.165 7.702 1.00 0.53 H new ATOM 0 HG LEU A 89 6.096 2.827 8.884 1.00 0.59 H new ATOM 0 HD11 LEU A 89 6.939 3.755 11.024 1.00 0.68 H new ATOM 0 HD12 LEU A 89 7.437 4.768 9.648 1.00 0.68 H new ATOM 0 HD13 LEU A 89 6.093 5.286 10.693 1.00 0.68 H new ATOM 0 HD21 LEU A 89 4.758 2.538 10.955 1.00 0.65 H new ATOM 0 HD22 LEU A 89 3.913 4.069 10.623 1.00 0.65 H new ATOM 0 HD23 LEU A 89 3.703 2.680 9.529 1.00 0.65 H new ATOM 435 N LEU A 90 7.452 2.878 7.156 1.00 0.49 N ATOM 436 CA LEU A 90 8.636 1.999 7.370 1.00 0.57 C ATOM 437 C LEU A 90 9.846 2.581 6.638 1.00 0.60 C ATOM 438 O LEU A 90 10.926 2.670 7.183 1.00 0.71 O ATOM 439 CB LEU A 90 8.333 0.599 6.833 1.00 0.56 C ATOM 440 CG LEU A 90 7.290 -0.074 7.730 1.00 1.24 C ATOM 441 CD1 LEU A 90 6.468 -1.068 6.907 1.00 1.76 C ATOM 442 CD2 LEU A 90 7.999 -0.817 8.866 1.00 1.92 C ATOM 0 H LEU A 90 6.643 2.418 6.739 1.00 0.49 H new ATOM 0 HA LEU A 90 8.857 1.938 8.436 1.00 0.57 H new ATOM 0 HB2 LEU A 90 7.963 0.662 5.810 1.00 0.56 H new ATOM 0 HB3 LEU A 90 9.245 0.002 6.806 1.00 0.56 H new ATOM 0 HG LEU A 90 6.628 0.685 8.147 1.00 1.24 H new ATOM 0 HD11 LEU A 90 5.727 -1.545 7.548 1.00 1.76 H new ATOM 0 HD12 LEU A 90 5.963 -0.540 6.098 1.00 1.76 H new ATOM 0 HD13 LEU A 90 7.128 -1.827 6.488 1.00 1.76 H new ATOM 0 HD21 LEU A 90 7.258 -1.297 9.505 1.00 1.92 H new ATOM 0 HD22 LEU A 90 8.662 -1.574 8.447 1.00 1.92 H new ATOM 0 HD23 LEU A 90 8.583 -0.110 9.455 1.00 1.92 H new ATOM 454 N ILE A 91 9.677 2.972 5.405 1.00 0.55 N ATOM 455 CA ILE A 91 10.824 3.539 4.641 1.00 0.65 C ATOM 456 C ILE A 91 11.398 4.740 5.388 1.00 0.75 C ATOM 457 O ILE A 91 12.594 4.848 5.567 1.00 0.87 O ATOM 458 CB ILE A 91 10.348 3.976 3.255 1.00 0.63 C ATOM 459 CG1 ILE A 91 9.897 2.745 2.466 1.00 0.58 C ATOM 460 CG2 ILE A 91 11.496 4.665 2.516 1.00 0.75 C ATOM 461 CD1 ILE A 91 9.518 3.161 1.043 1.00 0.66 C ATOM 0 H ILE A 91 8.796 2.924 4.894 1.00 0.55 H new ATOM 0 HA ILE A 91 11.598 2.779 4.536 1.00 0.65 H new ATOM 0 HB ILE A 91 9.514 4.671 3.356 1.00 0.63 H new ATOM 0 HG12 ILE A 91 10.696 2.004 2.439 1.00 0.58 H new ATOM 0 HG13 ILE A 91 9.045 2.276 2.958 1.00 0.58 H new ATOM 0 HG21 ILE A 91 11.158 4.977 1.528 1.00 0.75 H new ATOM 0 HG22 ILE A 91 11.820 5.539 3.081 1.00 0.75 H new ATOM 0 HG23 ILE A 91 12.330 3.971 2.412 1.00 0.75 H new ATOM 0 HD11 ILE A 91 9.197 2.284 0.481 1.00 0.66 H new ATOM 0 HD12 ILE A 91 8.705 3.886 1.080 1.00 0.66 H new ATOM 0 HD13 ILE A 91 10.382 3.610 0.553 1.00 0.66 H new ATOM 473 N SER A 92 10.568 5.641 5.840 1.00 0.73 N ATOM 474 CA SER A 92 11.116 6.809 6.579 1.00 0.87 C ATOM 475 C SER A 92 11.922 6.284 7.765 1.00 0.94 C ATOM 476 O SER A 92 13.046 6.683 7.989 1.00 1.07 O ATOM 477 CB SER A 92 9.967 7.684 7.082 1.00 0.86 C ATOM 478 OG SER A 92 8.878 7.593 6.174 1.00 1.29 O ATOM 0 H SER A 92 9.554 5.619 5.732 1.00 0.73 H new ATOM 0 HA SER A 92 11.751 7.407 5.926 1.00 0.87 H new ATOM 0 HB2 SER A 92 9.656 7.361 8.075 1.00 0.86 H new ATOM 0 HB3 SER A 92 10.295 8.719 7.172 1.00 0.86 H new ATOM 0 HG SER A 92 8.138 8.151 6.493 1.00 1.29 H new ATOM 484 N TYR A 93 11.361 5.367 8.507 1.00 0.89 N ATOM 485 CA TYR A 93 12.098 4.782 9.664 1.00 1.00 C ATOM 486 C TYR A 93 13.415 4.174 9.169 1.00 1.05 C ATOM 487 O TYR A 93 14.467 4.391 9.737 1.00 1.18 O ATOM 488 CB TYR A 93 11.243 3.696 10.320 1.00 0.96 C ATOM 489 CG TYR A 93 11.280 3.870 11.820 1.00 1.27 C ATOM 490 CD1 TYR A 93 12.441 3.548 12.532 1.00 2.13 C ATOM 491 CD2 TYR A 93 10.155 4.354 12.497 1.00 1.62 C ATOM 492 CE1 TYR A 93 12.477 3.710 13.922 1.00 2.53 C ATOM 493 CE2 TYR A 93 10.190 4.515 13.888 1.00 1.95 C ATOM 494 CZ TYR A 93 11.352 4.194 14.600 1.00 2.15 C ATOM 495 OH TYR A 93 11.389 4.354 15.970 1.00 2.64 O ATOM 0 H TYR A 93 10.422 4.997 8.361 1.00 0.89 H new ATOM 0 HA TYR A 93 12.310 5.562 10.396 1.00 1.00 H new ATOM 0 HB2 TYR A 93 10.216 3.759 9.960 1.00 0.96 H new ATOM 0 HB3 TYR A 93 11.616 2.709 10.048 1.00 0.96 H new ATOM 0 HD1 TYR A 93 13.309 3.175 12.009 1.00 2.13 H new ATOM 0 HD2 TYR A 93 9.260 4.603 11.947 1.00 1.62 H new ATOM 0 HE1 TYR A 93 13.373 3.462 14.471 1.00 2.53 H new ATOM 0 HE2 TYR A 93 9.321 4.887 14.411 1.00 1.95 H new ATOM 0 HH TYR A 93 10.527 4.700 16.282 1.00 2.64 H new ATOM 505 N GLY A 94 13.358 3.414 8.105 1.00 0.97 N ATOM 506 CA GLY A 94 14.590 2.788 7.553 1.00 1.05 C ATOM 507 C GLY A 94 15.607 3.882 7.248 1.00 1.16 C ATOM 508 O GLY A 94 16.771 3.774 7.581 1.00 1.29 O ATOM 0 H GLY A 94 12.502 3.201 7.593 1.00 0.97 H new ATOM 0 HA2 GLY A 94 15.004 2.077 8.268 1.00 1.05 H new ATOM 0 HA3 GLY A 94 14.355 2.229 6.647 1.00 1.05 H new ATOM 512 N ILE A 95 15.179 4.938 6.614 1.00 1.14 N ATOM 513 CA ILE A 95 16.131 6.037 6.287 1.00 1.29 C ATOM 514 C ILE A 95 16.794 6.521 7.584 1.00 1.41 C ATOM 515 O ILE A 95 17.997 6.676 7.646 1.00 1.55 O ATOM 516 CB ILE A 95 15.373 7.194 5.619 1.00 1.28 C ATOM 517 CG1 ILE A 95 15.151 6.868 4.139 1.00 1.74 C ATOM 518 CG2 ILE A 95 16.187 8.488 5.729 1.00 1.77 C ATOM 519 CD1 ILE A 95 13.652 6.723 3.868 1.00 2.19 C ATOM 0 H ILE A 95 14.217 5.088 6.309 1.00 1.14 H new ATOM 0 HA ILE A 95 16.896 5.675 5.600 1.00 1.29 H new ATOM 0 HB ILE A 95 14.414 7.327 6.120 1.00 1.28 H new ATOM 0 HG12 ILE A 95 15.570 7.658 3.515 1.00 1.74 H new ATOM 0 HG13 ILE A 95 15.670 5.946 3.877 1.00 1.74 H new ATOM 0 HG21 ILE A 95 15.642 9.303 5.253 1.00 1.77 H new ATOM 0 HG22 ILE A 95 16.351 8.727 6.780 1.00 1.77 H new ATOM 0 HG23 ILE A 95 17.149 8.356 5.233 1.00 1.77 H new ATOM 0 HD11 ILE A 95 13.493 6.491 2.815 1.00 2.19 H new ATOM 0 HD12 ILE A 95 13.247 5.918 4.482 1.00 2.19 H new ATOM 0 HD13 ILE A 95 13.146 7.656 4.114 1.00 2.19 H new ATOM 531 N ARG A 96 16.033 6.750 8.623 1.00 1.37 N ATOM 532 CA ARG A 96 16.660 7.210 9.900 1.00 1.51 C ATOM 533 C ARG A 96 17.711 6.185 10.328 1.00 1.58 C ATOM 534 O ARG A 96 18.822 6.528 10.683 1.00 1.73 O ATOM 535 CB ARG A 96 15.607 7.320 11.009 1.00 1.46 C ATOM 536 CG ARG A 96 14.274 7.799 10.436 1.00 1.73 C ATOM 537 CD ARG A 96 14.504 9.012 9.533 1.00 2.03 C ATOM 538 NE ARG A 96 13.191 9.619 9.182 1.00 2.00 N ATOM 539 CZ ARG A 96 13.141 10.827 8.690 1.00 2.45 C ATOM 540 NH1 ARG A 96 13.932 11.167 7.710 1.00 3.14 N ATOM 541 NH2 ARG A 96 12.301 11.697 9.180 1.00 2.76 N ATOM 0 H ARG A 96 15.019 6.641 8.645 1.00 1.37 H new ATOM 0 HA ARG A 96 17.112 8.189 9.739 1.00 1.51 H new ATOM 0 HB2 ARG A 96 15.475 6.351 11.491 1.00 1.46 H new ATOM 0 HB3 ARG A 96 15.950 8.014 11.777 1.00 1.46 H new ATOM 0 HG2 ARG A 96 13.802 6.996 9.869 1.00 1.73 H new ATOM 0 HG3 ARG A 96 13.593 8.061 11.246 1.00 1.73 H new ATOM 0 HD2 ARG A 96 15.132 9.744 10.041 1.00 2.03 H new ATOM 0 HD3 ARG A 96 15.032 8.711 8.628 1.00 2.03 H new ATOM 0 HE ARG A 96 12.330 9.091 9.326 1.00 2.00 H new ATOM 0 HH11 ARG A 96 14.591 10.489 7.327 1.00 3.14 H new ATOM 0 HH12 ARG A 96 13.892 12.111 7.326 1.00 3.14 H new ATOM 0 HH21 ARG A 96 11.683 11.433 9.948 1.00 2.76 H new ATOM 0 HH22 ARG A 96 12.262 12.641 8.795 1.00 2.76 H new ATOM 555 N ARG A 97 17.364 4.927 10.301 1.00 1.50 N ATOM 556 CA ARG A 97 18.333 3.871 10.710 1.00 1.59 C ATOM 557 C ARG A 97 19.599 3.965 9.855 1.00 1.69 C ATOM 558 O ARG A 97 20.703 3.926 10.361 1.00 1.84 O ATOM 559 CB ARG A 97 17.695 2.492 10.528 1.00 1.50 C ATOM 560 CG ARG A 97 18.707 1.407 10.898 1.00 1.77 C ATOM 561 CD ARG A 97 19.058 0.587 9.654 1.00 2.23 C ATOM 562 NE ARG A 97 17.901 -0.278 9.277 1.00 2.70 N ATOM 563 CZ ARG A 97 17.154 -0.813 10.204 1.00 3.07 C ATOM 564 NH1 ARG A 97 17.700 -1.512 11.159 1.00 3.58 N ATOM 565 NH2 ARG A 97 15.859 -0.647 10.175 1.00 3.56 N ATOM 0 H ARG A 97 16.448 4.584 10.012 1.00 1.50 H new ATOM 0 HA ARG A 97 18.597 4.015 11.758 1.00 1.59 H new ATOM 0 HB2 ARG A 97 16.808 2.405 11.155 1.00 1.50 H new ATOM 0 HB3 ARG A 97 17.370 2.364 9.496 1.00 1.50 H new ATOM 0 HG2 ARG A 97 19.607 1.861 11.313 1.00 1.77 H new ATOM 0 HG3 ARG A 97 18.293 0.757 11.669 1.00 1.77 H new ATOM 0 HD2 ARG A 97 19.311 1.252 8.828 1.00 2.23 H new ATOM 0 HD3 ARG A 97 19.936 -0.029 9.849 1.00 2.23 H new ATOM 0 HE ARG A 97 17.694 -0.451 8.293 1.00 2.70 H new ATOM 0 HH11 ARG A 97 18.712 -1.641 11.182 1.00 3.58 H new ATOM 0 HH12 ARG A 97 17.116 -1.930 11.883 1.00 3.58 H new ATOM 0 HH21 ARG A 97 15.432 -0.099 9.428 1.00 3.56 H new ATOM 0 HH22 ARG A 97 15.275 -1.065 10.899 1.00 3.56 H new ATOM 946 N GLY B 79 -5.507 -7.767 -0.137 1.00 0.30 N ATOM 947 CA GLY B 79 -5.412 -6.385 -0.691 1.00 0.28 C ATOM 948 C GLY B 79 -4.318 -5.609 0.041 1.00 0.22 C ATOM 949 O GLY B 79 -3.488 -4.969 -0.571 1.00 0.23 O ATOM 0 HA2 GLY B 79 -5.191 -6.425 -1.758 1.00 0.28 H new ATOM 0 HA3 GLY B 79 -6.368 -5.873 -0.583 1.00 0.28 H new ATOM 953 N VAL B 80 -4.299 -5.661 1.346 1.00 0.22 N ATOM 954 CA VAL B 80 -3.242 -4.923 2.088 1.00 0.23 C ATOM 955 C VAL B 80 -1.873 -5.405 1.601 1.00 0.22 C ATOM 956 O VAL B 80 -1.003 -4.619 1.271 1.00 0.23 O ATOM 957 CB VAL B 80 -3.396 -5.191 3.586 1.00 0.27 C ATOM 958 CG1 VAL B 80 -2.167 -4.666 4.332 1.00 0.33 C ATOM 959 CG2 VAL B 80 -4.651 -4.473 4.100 1.00 0.30 C ATOM 0 H VAL B 80 -4.963 -6.177 1.923 1.00 0.22 H new ATOM 0 HA VAL B 80 -3.332 -3.851 1.911 1.00 0.23 H new ATOM 0 HB VAL B 80 -3.489 -6.263 3.757 1.00 0.27 H new ATOM 0 HG11 VAL B 80 -2.279 -4.858 5.399 1.00 0.33 H new ATOM 0 HG12 VAL B 80 -1.274 -5.172 3.964 1.00 0.33 H new ATOM 0 HG13 VAL B 80 -2.071 -3.593 4.165 1.00 0.33 H new ATOM 0 HG21 VAL B 80 -4.766 -4.661 5.168 1.00 0.30 H new ATOM 0 HG22 VAL B 80 -4.553 -3.401 3.928 1.00 0.30 H new ATOM 0 HG23 VAL B 80 -5.527 -4.847 3.570 1.00 0.30 H new ATOM 969 N MET B 81 -1.688 -6.695 1.519 1.00 0.22 N ATOM 970 CA MET B 81 -0.393 -7.233 1.016 1.00 0.23 C ATOM 971 C MET B 81 -0.143 -6.680 -0.388 1.00 0.24 C ATOM 972 O MET B 81 0.934 -6.213 -0.708 1.00 0.25 O ATOM 973 CB MET B 81 -0.460 -8.760 0.959 1.00 0.26 C ATOM 974 CG MET B 81 -0.477 -9.324 2.380 1.00 0.32 C ATOM 975 SD MET B 81 1.211 -9.362 3.033 1.00 1.15 S ATOM 976 CE MET B 81 1.566 -11.094 2.643 1.00 1.83 C ATOM 0 H MET B 81 -2.379 -7.399 1.779 1.00 0.22 H new ATOM 0 HA MET B 81 0.416 -6.935 1.683 1.00 0.23 H new ATOM 0 HB2 MET B 81 -1.354 -9.075 0.421 1.00 0.26 H new ATOM 0 HB3 MET B 81 0.397 -9.152 0.411 1.00 0.26 H new ATOM 0 HG2 MET B 81 -1.112 -8.710 3.019 1.00 0.32 H new ATOM 0 HG3 MET B 81 -0.901 -10.328 2.379 1.00 0.32 H new ATOM 0 HE1 MET B 81 2.578 -11.340 2.966 1.00 1.83 H new ATOM 0 HE2 MET B 81 0.854 -11.737 3.160 1.00 1.83 H new ATOM 0 HE3 MET B 81 1.481 -11.250 1.568 1.00 1.83 H new ATOM 986 N ALA B 82 -1.141 -6.737 -1.227 1.00 0.25 N ATOM 987 CA ALA B 82 -0.996 -6.226 -2.618 1.00 0.27 C ATOM 988 C ALA B 82 -0.567 -4.756 -2.588 1.00 0.26 C ATOM 989 O ALA B 82 0.327 -4.354 -3.307 1.00 0.27 O ATOM 990 CB ALA B 82 -2.320 -6.384 -3.379 1.00 0.31 C ATOM 0 H ALA B 82 -2.060 -7.120 -1.005 1.00 0.25 H new ATOM 0 HA ALA B 82 -0.230 -6.805 -3.134 1.00 0.27 H new ATOM 0 HB1 ALA B 82 -2.203 -6.007 -4.395 1.00 0.31 H new ATOM 0 HB2 ALA B 82 -2.597 -7.438 -3.412 1.00 0.31 H new ATOM 0 HB3 ALA B 82 -3.102 -5.819 -2.871 1.00 0.31 H new ATOM 996 N GLY B 83 -1.193 -3.939 -1.777 1.00 0.25 N ATOM 997 CA GLY B 83 -0.799 -2.505 -1.739 1.00 0.26 C ATOM 998 C GLY B 83 0.690 -2.403 -1.415 1.00 0.24 C ATOM 999 O GLY B 83 1.426 -1.689 -2.067 1.00 0.24 O ATOM 0 H GLY B 83 -1.951 -4.203 -1.148 1.00 0.25 H new ATOM 0 HA2 GLY B 83 -1.008 -2.032 -2.699 1.00 0.26 H new ATOM 0 HA3 GLY B 83 -1.384 -1.974 -0.988 1.00 0.26 H new ATOM 1003 N VAL B 84 1.150 -3.116 -0.422 1.00 0.22 N ATOM 1004 CA VAL B 84 2.603 -3.050 -0.088 1.00 0.21 C ATOM 1005 C VAL B 84 3.423 -3.439 -1.326 1.00 0.21 C ATOM 1006 O VAL B 84 4.366 -2.766 -1.695 1.00 0.21 O ATOM 1007 CB VAL B 84 2.909 -4.020 1.055 1.00 0.23 C ATOM 1008 CG1 VAL B 84 4.394 -3.933 1.414 1.00 0.28 C ATOM 1009 CG2 VAL B 84 2.068 -3.648 2.277 1.00 0.31 C ATOM 0 H VAL B 84 0.591 -3.734 0.166 1.00 0.22 H new ATOM 0 HA VAL B 84 2.863 -2.037 0.220 1.00 0.21 H new ATOM 0 HB VAL B 84 2.669 -5.036 0.743 1.00 0.23 H new ATOM 0 HG11 VAL B 84 4.613 -4.624 2.228 1.00 0.28 H new ATOM 0 HG12 VAL B 84 4.995 -4.196 0.544 1.00 0.28 H new ATOM 0 HG13 VAL B 84 4.634 -2.917 1.726 1.00 0.28 H new ATOM 0 HG21 VAL B 84 2.285 -4.338 3.092 1.00 0.31 H new ATOM 0 HG22 VAL B 84 2.309 -2.632 2.589 1.00 0.31 H new ATOM 0 HG23 VAL B 84 1.010 -3.708 2.023 1.00 0.31 H new ATOM 1019 N ILE B 85 3.063 -4.518 -1.973 1.00 0.23 N ATOM 1020 CA ILE B 85 3.812 -4.948 -3.190 1.00 0.25 C ATOM 1021 C ILE B 85 3.805 -3.822 -4.229 1.00 0.26 C ATOM 1022 O ILE B 85 4.822 -3.488 -4.804 1.00 0.26 O ATOM 1023 CB ILE B 85 3.145 -6.188 -3.785 1.00 0.30 C ATOM 1024 CG1 ILE B 85 3.358 -7.381 -2.849 1.00 0.32 C ATOM 1025 CG2 ILE B 85 3.763 -6.496 -5.149 1.00 0.40 C ATOM 1026 CD1 ILE B 85 2.595 -8.593 -3.385 1.00 1.06 C ATOM 0 H ILE B 85 2.282 -5.119 -1.710 1.00 0.23 H new ATOM 0 HA ILE B 85 4.841 -5.179 -2.915 1.00 0.25 H new ATOM 0 HB ILE B 85 2.077 -6.003 -3.903 1.00 0.30 H new ATOM 0 HG12 ILE B 85 4.421 -7.612 -2.773 1.00 0.32 H new ATOM 0 HG13 ILE B 85 3.012 -7.135 -1.845 1.00 0.32 H new ATOM 0 HG21 ILE B 85 3.287 -7.380 -5.573 1.00 0.40 H new ATOM 0 HG22 ILE B 85 3.612 -5.648 -5.817 1.00 0.40 H new ATOM 0 HG23 ILE B 85 4.831 -6.680 -5.031 1.00 0.40 H new ATOM 0 HD11 ILE B 85 2.747 -9.442 -2.719 1.00 1.06 H new ATOM 0 HD12 ILE B 85 1.532 -8.359 -3.438 1.00 1.06 H new ATOM 0 HD13 ILE B 85 2.962 -8.843 -4.380 1.00 1.06 H new ATOM 1038 N GLY B 86 2.663 -3.237 -4.476 1.00 0.27 N ATOM 1039 CA GLY B 86 2.584 -2.139 -5.478 1.00 0.30 C ATOM 1040 C GLY B 86 3.554 -1.023 -5.093 1.00 0.27 C ATOM 1041 O GLY B 86 4.296 -0.522 -5.915 1.00 0.29 O ATOM 0 H GLY B 86 1.780 -3.475 -4.024 1.00 0.27 H new ATOM 0 HA2 GLY B 86 2.827 -2.520 -6.470 1.00 0.30 H new ATOM 0 HA3 GLY B 86 1.567 -1.750 -5.527 1.00 0.30 H new ATOM 1045 N THR B 87 3.556 -0.625 -3.850 1.00 0.24 N ATOM 1046 CA THR B 87 4.479 0.461 -3.424 1.00 0.24 C ATOM 1047 C THR B 87 5.917 0.062 -3.757 1.00 0.24 C ATOM 1048 O THR B 87 6.670 0.834 -4.316 1.00 0.28 O ATOM 1049 CB THR B 87 4.348 0.684 -1.916 1.00 0.25 C ATOM 1050 OG1 THR B 87 2.993 0.970 -1.598 1.00 0.32 O ATOM 1051 CG2 THR B 87 5.233 1.857 -1.495 1.00 0.28 C ATOM 0 H THR B 87 2.960 -1.004 -3.114 1.00 0.24 H new ATOM 0 HA THR B 87 4.224 1.382 -3.948 1.00 0.24 H new ATOM 0 HB THR B 87 4.663 -0.214 -1.385 1.00 0.25 H new ATOM 0 HG1 THR B 87 2.525 1.273 -2.404 1.00 0.32 H new ATOM 0 HG21 THR B 87 5.140 2.016 -0.421 1.00 0.28 H new ATOM 0 HG22 THR B 87 6.272 1.635 -1.740 1.00 0.28 H new ATOM 0 HG23 THR B 87 4.920 2.757 -2.024 1.00 0.28 H new ATOM 1059 N ILE B 88 6.307 -1.140 -3.428 1.00 0.23 N ATOM 1060 CA ILE B 88 7.696 -1.574 -3.744 1.00 0.29 C ATOM 1061 C ILE B 88 7.933 -1.431 -5.249 1.00 0.33 C ATOM 1062 O ILE B 88 8.931 -0.890 -5.686 1.00 0.40 O ATOM 1063 CB ILE B 88 7.882 -3.036 -3.334 1.00 0.33 C ATOM 1064 CG1 ILE B 88 7.817 -3.150 -1.809 1.00 0.34 C ATOM 1065 CG2 ILE B 88 9.242 -3.536 -3.822 1.00 0.40 C ATOM 1066 CD1 ILE B 88 7.960 -4.618 -1.400 1.00 0.41 C ATOM 0 H ILE B 88 5.728 -1.835 -2.957 1.00 0.23 H new ATOM 0 HA ILE B 88 8.408 -0.955 -3.198 1.00 0.29 H new ATOM 0 HB ILE B 88 7.092 -3.640 -3.780 1.00 0.33 H new ATOM 0 HG12 ILE B 88 8.610 -2.556 -1.355 1.00 0.34 H new ATOM 0 HG13 ILE B 88 6.871 -2.750 -1.444 1.00 0.34 H new ATOM 0 HG21 ILE B 88 9.373 -4.578 -3.529 1.00 0.40 H new ATOM 0 HG22 ILE B 88 9.291 -3.455 -4.908 1.00 0.40 H new ATOM 0 HG23 ILE B 88 10.033 -2.932 -3.377 1.00 0.40 H new ATOM 0 HD11 ILE B 88 7.914 -4.699 -0.314 1.00 0.41 H new ATOM 0 HD12 ILE B 88 7.151 -5.199 -1.842 1.00 0.41 H new ATOM 0 HD13 ILE B 88 8.917 -5.002 -1.752 1.00 0.41 H new ATOM 1078 N LEU B 89 7.014 -1.904 -6.047 1.00 0.33 N ATOM 1079 CA LEU B 89 7.170 -1.789 -7.524 1.00 0.41 C ATOM 1080 C LEU B 89 7.338 -0.309 -7.895 1.00 0.44 C ATOM 1081 O LEU B 89 8.209 0.056 -8.661 1.00 0.51 O ATOM 1082 CB LEU B 89 5.932 -2.413 -8.208 1.00 0.44 C ATOM 1083 CG LEU B 89 5.250 -1.418 -9.159 1.00 0.76 C ATOM 1084 CD1 LEU B 89 6.176 -1.121 -10.340 1.00 1.14 C ATOM 1085 CD2 LEU B 89 3.943 -2.024 -9.676 1.00 1.06 C ATOM 0 H LEU B 89 6.159 -2.367 -5.738 1.00 0.33 H new ATOM 0 HA LEU B 89 8.055 -2.326 -7.866 1.00 0.41 H new ATOM 0 HB2 LEU B 89 6.232 -3.301 -8.764 1.00 0.44 H new ATOM 0 HB3 LEU B 89 5.221 -2.737 -7.448 1.00 0.44 H new ATOM 0 HG LEU B 89 5.037 -0.492 -8.624 1.00 0.76 H new ATOM 0 HD11 LEU B 89 5.691 -0.415 -11.014 1.00 1.14 H new ATOM 0 HD12 LEU B 89 7.108 -0.691 -9.973 1.00 1.14 H new ATOM 0 HD13 LEU B 89 6.390 -2.046 -10.876 1.00 1.14 H new ATOM 0 HD21 LEU B 89 3.457 -1.319 -10.351 1.00 1.06 H new ATOM 0 HD22 LEU B 89 4.157 -2.950 -10.210 1.00 1.06 H new ATOM 0 HD23 LEU B 89 3.282 -2.235 -8.835 1.00 1.06 H new ATOM 1097 N LEU B 90 6.507 0.543 -7.357 1.00 0.40 N ATOM 1098 CA LEU B 90 6.613 1.998 -7.679 1.00 0.47 C ATOM 1099 C LEU B 90 8.018 2.492 -7.331 1.00 0.51 C ATOM 1100 O LEU B 90 8.657 3.173 -8.109 1.00 0.60 O ATOM 1101 CB LEU B 90 5.580 2.788 -6.869 1.00 0.47 C ATOM 1102 CG LEU B 90 5.147 4.020 -7.664 1.00 1.14 C ATOM 1103 CD1 LEU B 90 6.381 4.835 -8.059 1.00 2.02 C ATOM 1104 CD2 LEU B 90 4.409 3.573 -8.928 1.00 1.67 C ATOM 0 H LEU B 90 5.759 0.296 -6.709 1.00 0.40 H new ATOM 0 HA LEU B 90 6.423 2.146 -8.742 1.00 0.47 H new ATOM 0 HB2 LEU B 90 4.716 2.161 -6.650 1.00 0.47 H new ATOM 0 HB3 LEU B 90 6.005 3.090 -5.912 1.00 0.47 H new ATOM 0 HG LEU B 90 4.487 4.634 -7.051 1.00 1.14 H new ATOM 0 HD11 LEU B 90 6.071 5.713 -8.626 1.00 2.02 H new ATOM 0 HD12 LEU B 90 6.911 5.151 -7.161 1.00 2.02 H new ATOM 0 HD13 LEU B 90 7.041 4.222 -8.672 1.00 2.02 H new ATOM 0 HD21 LEU B 90 4.099 4.449 -9.497 1.00 1.67 H new ATOM 0 HD22 LEU B 90 5.072 2.960 -9.538 1.00 1.67 H new ATOM 0 HD23 LEU B 90 3.530 2.991 -8.650 1.00 1.67 H new