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 4:sc= -4.86! 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 -31:sc= -2.82! USER MOD ----------------------------------------------------------------- ATOM 207 N LEU A 75 -13.735 -1.589 2.663 1.00 0.72 N ATOM 208 CA LEU A 75 -12.663 -2.111 3.560 1.00 0.69 C ATOM 209 C LEU A 75 -11.530 -2.698 2.721 1.00 0.58 C ATOM 210 O LEU A 75 -10.371 -2.440 2.969 1.00 0.50 O ATOM 211 CB LEU A 75 -13.236 -3.201 4.472 1.00 0.82 C ATOM 212 CG LEU A 75 -12.381 -3.322 5.740 1.00 0.88 C ATOM 213 CD1 LEU A 75 -12.717 -4.632 6.455 1.00 0.87 C ATOM 214 CD2 LEU A 75 -10.896 -3.317 5.371 1.00 1.02 C ATOM 0 HA LEU A 75 -12.279 -1.293 4.169 1.00 0.69 H new ATOM 0 HB2 LEU A 75 -14.265 -2.961 4.738 1.00 0.82 H new ATOM 0 HB3 LEU A 75 -13.257 -4.155 3.945 1.00 0.82 H new ATOM 0 HG LEU A 75 -12.592 -2.477 6.395 1.00 0.88 H new ATOM 0 HD11 LEU A 75 -12.111 -4.720 7.356 1.00 0.87 H new ATOM 0 HD12 LEU A 75 -13.773 -4.638 6.726 1.00 0.87 H new ATOM 0 HD13 LEU A 75 -12.507 -5.472 5.793 1.00 0.87 H new ATOM 0 HD21 LEU A 75 -10.296 -3.403 6.277 1.00 1.02 H new ATOM 0 HD22 LEU A 75 -10.682 -4.159 4.712 1.00 1.02 H new ATOM 0 HD23 LEU A 75 -10.651 -2.385 4.861 1.00 1.02 H new ATOM 226 N ILE A 76 -11.842 -3.501 1.740 1.00 0.62 N ATOM 227 CA ILE A 76 -10.751 -4.098 0.920 1.00 0.57 C ATOM 228 C ILE A 76 -9.907 -2.969 0.330 1.00 0.45 C ATOM 229 O ILE A 76 -8.693 -2.971 0.425 1.00 0.38 O ATOM 230 CB ILE A 76 -11.355 -4.936 -0.216 1.00 0.69 C ATOM 231 CG1 ILE A 76 -12.419 -5.885 0.345 1.00 0.91 C ATOM 232 CG2 ILE A 76 -10.249 -5.757 -0.882 1.00 0.76 C ATOM 233 CD1 ILE A 76 -13.122 -6.606 -0.807 1.00 1.10 C ATOM 0 H ILE A 76 -12.790 -3.766 1.474 1.00 0.62 H new ATOM 0 HA ILE A 76 -10.130 -4.741 1.543 1.00 0.57 H new ATOM 0 HB ILE A 76 -11.815 -4.271 -0.947 1.00 0.69 H new ATOM 0 HG12 ILE A 76 -11.957 -6.611 1.014 1.00 0.91 H new ATOM 0 HG13 ILE A 76 -13.145 -5.326 0.935 1.00 0.91 H new ATOM 0 HG21 ILE A 76 -10.674 -6.353 -1.689 1.00 0.76 H new ATOM 0 HG22 ILE A 76 -9.491 -5.086 -1.287 1.00 0.76 H new ATOM 0 HG23 ILE A 76 -9.792 -6.417 -0.145 1.00 0.76 H new ATOM 0 HD11 ILE A 76 -13.879 -7.281 -0.406 1.00 1.10 H new ATOM 0 HD12 ILE A 76 -13.598 -5.873 -1.459 1.00 1.10 H new ATOM 0 HD13 ILE A 76 -12.391 -7.179 -1.378 1.00 1.10 H new ATOM 245 N ILE A 77 -10.538 -1.982 -0.247 1.00 0.44 N ATOM 246 CA ILE A 77 -9.766 -0.837 -0.803 1.00 0.36 C ATOM 247 C ILE A 77 -8.940 -0.212 0.320 1.00 0.28 C ATOM 248 O ILE A 77 -7.762 0.052 0.177 1.00 0.25 O ATOM 249 CB ILE A 77 -10.732 0.204 -1.371 1.00 0.39 C ATOM 250 CG1 ILE A 77 -11.499 -0.401 -2.547 1.00 1.21 C ATOM 251 CG2 ILE A 77 -9.945 1.425 -1.852 1.00 1.18 C ATOM 252 CD1 ILE A 77 -10.530 -0.685 -3.697 1.00 1.58 C ATOM 0 H ILE A 77 -11.550 -1.920 -0.356 1.00 0.44 H new ATOM 0 HA ILE A 77 -9.107 -1.183 -1.600 1.00 0.36 H new ATOM 0 HB ILE A 77 -11.434 0.508 -0.595 1.00 0.39 H new ATOM 0 HG12 ILE A 77 -11.993 -1.322 -2.238 1.00 1.21 H new ATOM 0 HG13 ILE A 77 -12.280 0.284 -2.876 1.00 1.21 H new ATOM 0 HG21 ILE A 77 -10.634 2.166 -2.257 1.00 1.18 H new ATOM 0 HG22 ILE A 77 -9.397 1.858 -1.015 1.00 1.18 H new ATOM 0 HG23 ILE A 77 -9.242 1.122 -2.628 1.00 1.18 H new ATOM 0 HD11 ILE A 77 -11.077 -1.116 -4.535 1.00 1.58 H new ATOM 0 HD12 ILE A 77 -10.057 0.245 -4.012 1.00 1.58 H new ATOM 0 HD13 ILE A 77 -9.765 -1.386 -3.363 1.00 1.58 H new ATOM 264 N PHE A 78 -9.567 0.027 1.441 1.00 0.31 N ATOM 265 CA PHE A 78 -8.853 0.638 2.598 1.00 0.32 C ATOM 266 C PHE A 78 -7.653 -0.223 2.995 1.00 0.30 C ATOM 267 O PHE A 78 -6.569 0.278 3.211 1.00 0.30 O ATOM 268 CB PHE A 78 -9.810 0.759 3.789 1.00 0.41 C ATOM 269 CG PHE A 78 -10.638 2.017 3.647 1.00 0.80 C ATOM 270 CD1 PHE A 78 -10.869 2.569 2.381 1.00 1.52 C ATOM 271 CD2 PHE A 78 -11.175 2.631 4.786 1.00 1.66 C ATOM 272 CE1 PHE A 78 -11.635 3.734 2.254 1.00 1.97 C ATOM 273 CE2 PHE A 78 -11.941 3.797 4.658 1.00 2.09 C ATOM 274 CZ PHE A 78 -12.170 4.348 3.392 1.00 1.95 C ATOM 0 H PHE A 78 -10.553 -0.177 1.605 1.00 0.31 H new ATOM 0 HA PHE A 78 -8.500 1.628 2.310 1.00 0.32 H new ATOM 0 HB2 PHE A 78 -10.461 -0.114 3.836 1.00 0.41 H new ATOM 0 HB3 PHE A 78 -9.246 0.786 4.721 1.00 0.41 H new ATOM 0 HD1 PHE A 78 -10.456 2.096 1.502 1.00 1.52 H new ATOM 0 HD2 PHE A 78 -10.998 2.205 5.763 1.00 1.66 H new ATOM 0 HE1 PHE A 78 -11.813 4.159 1.277 1.00 1.97 H new ATOM 0 HE2 PHE A 78 -12.355 4.271 5.536 1.00 2.09 H new ATOM 0 HZ PHE A 78 -12.760 5.247 3.293 1.00 1.95 H new ATOM 284 N GLY A 79 -7.837 -1.511 3.115 1.00 0.31 N ATOM 285 CA GLY A 79 -6.697 -2.380 3.519 1.00 0.32 C ATOM 286 C GLY A 79 -5.539 -2.199 2.537 1.00 0.26 C ATOM 287 O GLY A 79 -4.408 -2.003 2.933 1.00 0.26 O ATOM 0 H GLY A 79 -8.720 -1.994 2.952 1.00 0.31 H new ATOM 0 HA2 GLY A 79 -6.374 -2.126 4.529 1.00 0.32 H new ATOM 0 HA3 GLY A 79 -7.011 -3.424 3.538 1.00 0.32 H new ATOM 291 N VAL A 80 -5.804 -2.243 1.259 1.00 0.23 N ATOM 292 CA VAL A 80 -4.700 -2.051 0.279 1.00 0.22 C ATOM 293 C VAL A 80 -4.042 -0.693 0.543 1.00 0.21 C ATOM 294 O VAL A 80 -2.833 -0.578 0.634 1.00 0.22 O ATOM 295 CB VAL A 80 -5.264 -2.097 -1.142 1.00 0.24 C ATOM 296 CG1 VAL A 80 -4.151 -1.789 -2.146 1.00 0.28 C ATOM 297 CG2 VAL A 80 -5.823 -3.498 -1.415 1.00 0.28 C ATOM 0 H VAL A 80 -6.727 -2.402 0.856 1.00 0.23 H new ATOM 0 HA VAL A 80 -3.959 -2.843 0.386 1.00 0.22 H new ATOM 0 HB VAL A 80 -6.057 -1.357 -1.245 1.00 0.24 H new ATOM 0 HG11 VAL A 80 -4.554 -1.822 -3.158 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -3.748 -0.796 -1.949 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -3.357 -2.529 -2.048 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -6.227 -3.538 -2.427 1.00 0.28 H new ATOM 0 HG22 VAL A 80 -5.026 -4.234 -1.313 1.00 0.28 H new ATOM 0 HG23 VAL A 80 -6.615 -3.720 -0.699 1.00 0.28 H new ATOM 307 N MET A 81 -4.838 0.332 0.692 1.00 0.22 N ATOM 308 CA MET A 81 -4.282 1.684 0.977 1.00 0.25 C ATOM 309 C MET A 81 -3.442 1.619 2.253 1.00 0.27 C ATOM 310 O MET A 81 -2.336 2.118 2.312 1.00 0.28 O ATOM 311 CB MET A 81 -5.428 2.680 1.166 1.00 0.29 C ATOM 312 CG MET A 81 -6.390 2.582 -0.020 1.00 0.36 C ATOM 313 SD MET A 81 -6.566 4.210 -0.792 1.00 1.07 S ATOM 314 CE MET A 81 -6.352 3.671 -2.506 1.00 1.70 C ATOM 0 H MET A 81 -5.855 0.289 0.628 1.00 0.22 H new ATOM 0 HA MET A 81 -3.659 2.009 0.144 1.00 0.25 H new ATOM 0 HB2 MET A 81 -5.957 2.470 2.095 1.00 0.29 H new ATOM 0 HB3 MET A 81 -5.034 3.693 1.246 1.00 0.29 H new ATOM 0 HG2 MET A 81 -6.015 1.862 -0.747 1.00 0.36 H new ATOM 0 HG3 MET A 81 -7.362 2.220 0.315 1.00 0.36 H new ATOM 0 HE1 MET A 81 -6.425 4.532 -3.170 1.00 1.70 H new ATOM 0 HE2 MET A 81 -5.373 3.206 -2.622 1.00 1.70 H new ATOM 0 HE3 MET A 81 -7.129 2.950 -2.760 1.00 1.70 H new ATOM 324 N ALA A 82 -3.969 1.003 3.276 1.00 0.28 N ATOM 325 CA ALA A 82 -3.220 0.894 4.558 1.00 0.32 C ATOM 326 C ALA A 82 -1.870 0.217 4.304 1.00 0.30 C ATOM 327 O ALA A 82 -0.848 0.668 4.779 1.00 0.30 O ATOM 328 CB ALA A 82 -4.039 0.095 5.585 1.00 0.37 C ATOM 0 H ALA A 82 -4.892 0.568 3.278 1.00 0.28 H new ATOM 0 HA ALA A 82 -3.047 1.892 4.961 1.00 0.32 H new ATOM 0 HB1 ALA A 82 -3.481 0.022 6.518 1.00 0.37 H new ATOM 0 HB2 ALA A 82 -4.987 0.601 5.768 1.00 0.37 H new ATOM 0 HB3 ALA A 82 -4.231 -0.906 5.198 1.00 0.37 H new ATOM 334 N GLY A 83 -1.844 -0.864 3.562 1.00 0.28 N ATOM 335 CA GLY A 83 -0.545 -1.540 3.305 1.00 0.27 C ATOM 336 C GLY A 83 0.423 -0.539 2.675 1.00 0.23 C ATOM 337 O GLY A 83 1.559 -0.419 3.089 1.00 0.23 O ATOM 0 H GLY A 83 -2.659 -1.299 3.130 1.00 0.28 H new ATOM 0 HA2 GLY A 83 -0.132 -1.928 4.236 1.00 0.27 H new ATOM 0 HA3 GLY A 83 -0.689 -2.392 2.641 1.00 0.27 H new ATOM 341 N VAL A 84 -0.012 0.192 1.683 1.00 0.21 N ATOM 342 CA VAL A 84 0.904 1.187 1.056 1.00 0.19 C ATOM 343 C VAL A 84 1.405 2.151 2.137 1.00 0.20 C ATOM 344 O VAL A 84 2.585 2.423 2.244 1.00 0.19 O ATOM 345 CB VAL A 84 0.151 1.971 -0.021 1.00 0.22 C ATOM 346 CG1 VAL A 84 0.975 3.193 -0.435 1.00 0.28 C ATOM 347 CG2 VAL A 84 -0.072 1.075 -1.240 1.00 0.27 C ATOM 0 H VAL A 84 -0.950 0.144 1.284 1.00 0.21 H new ATOM 0 HA VAL A 84 1.749 0.673 0.598 1.00 0.19 H new ATOM 0 HB VAL A 84 -0.811 2.297 0.375 1.00 0.22 H new ATOM 0 HG11 VAL A 84 0.438 3.751 -1.202 1.00 0.28 H new ATOM 0 HG12 VAL A 84 1.138 3.833 0.432 1.00 0.28 H new ATOM 0 HG13 VAL A 84 1.937 2.866 -0.830 1.00 0.28 H new ATOM 0 HG21 VAL A 84 -0.608 1.632 -2.008 1.00 0.27 H new ATOM 0 HG22 VAL A 84 0.891 0.750 -1.634 1.00 0.27 H new ATOM 0 HG23 VAL A 84 -0.658 0.203 -0.949 1.00 0.27 H new ATOM 357 N ILE A 85 0.514 2.658 2.949 1.00 0.23 N ATOM 358 CA ILE A 85 0.929 3.592 4.034 1.00 0.27 C ATOM 359 C ILE A 85 1.967 2.914 4.934 1.00 0.27 C ATOM 360 O ILE A 85 2.980 3.492 5.271 1.00 0.28 O ATOM 361 CB ILE A 85 -0.292 3.978 4.869 1.00 0.33 C ATOM 362 CG1 ILE A 85 -1.273 4.770 4.000 1.00 0.67 C ATOM 363 CG2 ILE A 85 0.152 4.842 6.050 1.00 0.75 C ATOM 364 CD1 ILE A 85 -2.371 5.367 4.881 1.00 1.20 C ATOM 0 H ILE A 85 -0.486 2.464 2.906 1.00 0.23 H new ATOM 0 HA ILE A 85 1.366 4.486 3.590 1.00 0.27 H new ATOM 0 HB ILE A 85 -0.779 3.076 5.240 1.00 0.33 H new ATOM 0 HG12 ILE A 85 -0.746 5.564 3.470 1.00 0.67 H new ATOM 0 HG13 ILE A 85 -1.713 4.119 3.244 1.00 0.67 H new ATOM 0 HG21 ILE A 85 -0.718 5.118 6.646 1.00 0.75 H new ATOM 0 HG22 ILE A 85 0.853 4.281 6.668 1.00 0.75 H new ATOM 0 HG23 ILE A 85 0.638 5.744 5.678 1.00 0.75 H new ATOM 0 HD11 ILE A 85 -3.069 5.930 4.261 1.00 1.20 H new ATOM 0 HD12 ILE A 85 -2.905 4.565 5.391 1.00 1.20 H new ATOM 0 HD13 ILE A 85 -1.923 6.032 5.620 1.00 1.20 H new ATOM 376 N GLY A 86 1.718 1.695 5.334 1.00 0.29 N ATOM 377 CA GLY A 86 2.686 0.991 6.222 1.00 0.33 C ATOM 378 C GLY A 86 4.058 0.952 5.552 1.00 0.30 C ATOM 379 O GLY A 86 5.063 1.259 6.164 1.00 0.33 O ATOM 0 H GLY A 86 0.887 1.158 5.084 1.00 0.29 H new ATOM 0 HA2 GLY A 86 2.753 1.502 7.182 1.00 0.33 H new ATOM 0 HA3 GLY A 86 2.339 -0.022 6.424 1.00 0.33 H new ATOM 383 N THR A 87 4.118 0.592 4.300 1.00 0.25 N ATOM 384 CA THR A 87 5.438 0.554 3.613 1.00 0.25 C ATOM 385 C THR A 87 6.078 1.941 3.712 1.00 0.26 C ATOM 386 O THR A 87 7.233 2.083 4.065 1.00 0.32 O ATOM 387 CB THR A 87 5.239 0.184 2.141 1.00 0.24 C ATOM 388 OG1 THR A 87 4.869 -1.185 2.047 1.00 0.34 O ATOM 389 CG2 THR A 87 6.541 0.417 1.372 1.00 0.31 C ATOM 0 H THR A 87 3.317 0.325 3.727 1.00 0.25 H new ATOM 0 HA THR A 87 6.083 -0.189 4.082 1.00 0.25 H new ATOM 0 HB THR A 87 4.453 0.805 1.712 1.00 0.24 H new ATOM 0 HG1 THR A 87 4.766 -1.559 2.947 1.00 0.34 H new ATOM 0 HG21 THR A 87 6.397 0.153 0.324 1.00 0.31 H new ATOM 0 HG22 THR A 87 6.824 1.467 1.446 1.00 0.31 H new ATOM 0 HG23 THR A 87 7.331 -0.203 1.797 1.00 0.31 H new ATOM 397 N ILE A 88 5.324 2.967 3.421 1.00 0.24 N ATOM 398 CA ILE A 88 5.873 4.349 3.517 1.00 0.33 C ATOM 399 C ILE A 88 6.384 4.590 4.937 1.00 0.39 C ATOM 400 O ILE A 88 7.469 5.095 5.144 1.00 0.47 O ATOM 401 CB ILE A 88 4.770 5.359 3.193 1.00 0.37 C ATOM 402 CG1 ILE A 88 4.269 5.127 1.767 1.00 0.39 C ATOM 403 CG2 ILE A 88 5.326 6.778 3.313 1.00 0.47 C ATOM 404 CD1 ILE A 88 3.037 5.996 1.510 1.00 0.49 C ATOM 0 H ILE A 88 4.351 2.907 3.121 1.00 0.24 H new ATOM 0 HA ILE A 88 6.692 4.468 2.808 1.00 0.33 H new ATOM 0 HB ILE A 88 3.945 5.232 3.893 1.00 0.37 H new ATOM 0 HG12 ILE A 88 5.054 5.370 1.051 1.00 0.39 H new ATOM 0 HG13 ILE A 88 4.021 4.075 1.624 1.00 0.39 H new ATOM 0 HG21 ILE A 88 4.540 7.497 3.082 1.00 0.47 H new ATOM 0 HG22 ILE A 88 5.683 6.944 4.329 1.00 0.47 H new ATOM 0 HG23 ILE A 88 6.152 6.906 2.613 1.00 0.47 H new ATOM 0 HD11 ILE A 88 2.680 5.830 0.493 1.00 0.49 H new ATOM 0 HD12 ILE A 88 2.251 5.732 2.218 1.00 0.49 H new ATOM 0 HD13 ILE A 88 3.300 7.046 1.635 1.00 0.49 H new ATOM 416 N LEU A 89 5.601 4.235 5.921 1.00 0.39 N ATOM 417 CA LEU A 89 6.025 4.442 7.332 1.00 0.49 C ATOM 418 C LEU A 89 7.363 3.727 7.572 1.00 0.53 C ATOM 419 O LEU A 89 8.277 4.284 8.145 1.00 0.62 O ATOM 420 CB LEU A 89 4.915 3.931 8.281 1.00 0.53 C ATOM 421 CG LEU A 89 5.307 2.615 8.964 1.00 0.59 C ATOM 422 CD1 LEU A 89 6.347 2.893 10.052 1.00 0.68 C ATOM 423 CD2 LEU A 89 4.065 1.989 9.602 1.00 0.65 C ATOM 0 H LEU A 89 4.682 3.809 5.805 1.00 0.39 H new ATOM 0 HA LEU A 89 6.174 5.503 7.535 1.00 0.49 H new ATOM 0 HB2 LEU A 89 4.710 4.686 9.039 1.00 0.53 H new ATOM 0 HB3 LEU A 89 3.993 3.787 7.717 1.00 0.53 H new ATOM 0 HG LEU A 89 5.727 1.932 8.225 1.00 0.59 H new ATOM 0 HD11 LEU A 89 6.625 1.957 10.537 1.00 0.68 H new ATOM 0 HD12 LEU A 89 7.231 3.346 9.603 1.00 0.68 H new ATOM 0 HD13 LEU A 89 5.926 3.574 10.792 1.00 0.68 H new ATOM 0 HD21 LEU A 89 4.339 1.053 10.089 1.00 0.65 H new ATOM 0 HD22 LEU A 89 3.651 2.675 10.341 1.00 0.65 H new ATOM 0 HD23 LEU A 89 3.320 1.793 8.831 1.00 0.65 H new ATOM 435 N LEU A 90 7.488 2.501 7.138 1.00 0.49 N ATOM 436 CA LEU A 90 8.775 1.771 7.348 1.00 0.57 C ATOM 437 C LEU A 90 9.912 2.582 6.727 1.00 0.60 C ATOM 438 O LEU A 90 10.942 2.793 7.335 1.00 0.71 O ATOM 439 CB LEU A 90 8.714 0.396 6.673 1.00 0.56 C ATOM 440 CG LEU A 90 8.309 -0.666 7.696 1.00 1.24 C ATOM 441 CD1 LEU A 90 9.387 -0.777 8.774 1.00 1.76 C ATOM 442 CD2 LEU A 90 6.980 -0.271 8.344 1.00 1.92 C ATOM 0 H LEU A 90 6.762 1.976 6.651 1.00 0.49 H new ATOM 0 HA LEU A 90 8.945 1.639 8.417 1.00 0.57 H new ATOM 0 HB2 LEU A 90 7.997 0.415 5.852 1.00 0.56 H new ATOM 0 HB3 LEU A 90 9.685 0.148 6.243 1.00 0.56 H new ATOM 0 HG LEU A 90 8.198 -1.627 7.194 1.00 1.24 H new ATOM 0 HD11 LEU A 90 9.097 -1.534 9.502 1.00 1.76 H new ATOM 0 HD12 LEU A 90 10.334 -1.060 8.314 1.00 1.76 H new ATOM 0 HD13 LEU A 90 9.500 0.184 9.276 1.00 1.76 H new ATOM 0 HD21 LEU A 90 6.691 -1.028 9.073 1.00 1.92 H new ATOM 0 HD22 LEU A 90 7.091 0.691 8.844 1.00 1.92 H new ATOM 0 HD23 LEU A 90 6.210 -0.194 7.577 1.00 1.92 H new ATOM 454 N ILE A 91 9.731 3.045 5.520 1.00 0.55 N ATOM 455 CA ILE A 91 10.800 3.850 4.865 1.00 0.65 C ATOM 456 C ILE A 91 11.133 5.054 5.741 1.00 0.75 C ATOM 457 O ILE A 91 12.284 5.346 5.995 1.00 0.87 O ATOM 458 CB ILE A 91 10.315 4.330 3.497 1.00 0.63 C ATOM 459 CG1 ILE A 91 9.920 3.122 2.643 1.00 0.58 C ATOM 460 CG2 ILE A 91 11.439 5.099 2.799 1.00 0.75 C ATOM 461 CD1 ILE A 91 9.597 3.585 1.222 1.00 0.66 C ATOM 0 H ILE A 91 8.891 2.901 4.960 1.00 0.55 H new ATOM 0 HA ILE A 91 11.691 3.236 4.735 1.00 0.65 H new ATOM 0 HB ILE A 91 9.452 4.983 3.626 1.00 0.63 H new ATOM 0 HG12 ILE A 91 10.732 2.395 2.624 1.00 0.58 H new ATOM 0 HG13 ILE A 91 9.055 2.622 3.079 1.00 0.58 H new ATOM 0 HG21 ILE A 91 11.094 5.442 1.823 1.00 0.75 H new ATOM 0 HG22 ILE A 91 11.723 5.959 3.406 1.00 0.75 H new ATOM 0 HG23 ILE A 91 12.301 4.445 2.670 1.00 0.75 H new ATOM 0 HD11 ILE A 91 9.316 2.725 0.614 1.00 0.66 H new ATOM 0 HD12 ILE A 91 8.771 4.295 1.250 1.00 0.66 H new ATOM 0 HD13 ILE A 91 10.474 4.065 0.788 1.00 0.66 H new ATOM 473 N SER A 92 10.139 5.753 6.215 1.00 0.73 N ATOM 474 CA SER A 92 10.422 6.931 7.076 1.00 0.87 C ATOM 475 C SER A 92 11.262 6.470 8.266 1.00 0.94 C ATOM 476 O SER A 92 12.267 7.067 8.597 1.00 1.07 O ATOM 477 CB SER A 92 9.107 7.529 7.576 1.00 0.86 C ATOM 478 OG SER A 92 8.929 8.818 7.005 1.00 1.29 O ATOM 0 H SER A 92 9.152 5.561 6.044 1.00 0.73 H new ATOM 0 HA SER A 92 10.962 7.689 6.508 1.00 0.87 H new ATOM 0 HB2 SER A 92 8.274 6.881 7.305 1.00 0.86 H new ATOM 0 HB3 SER A 92 9.116 7.599 8.664 1.00 0.86 H new ATOM 0 HG SER A 92 8.086 9.203 7.323 1.00 1.29 H new ATOM 484 N TYR A 93 10.869 5.400 8.902 1.00 0.89 N ATOM 485 CA TYR A 93 11.664 4.899 10.057 1.00 1.00 C ATOM 486 C TYR A 93 13.099 4.625 9.593 1.00 1.05 C ATOM 487 O TYR A 93 14.053 5.036 10.221 1.00 1.18 O ATOM 488 CB TYR A 93 11.040 3.600 10.577 1.00 0.96 C ATOM 489 CG TYR A 93 11.407 3.393 12.031 1.00 1.27 C ATOM 490 CD1 TYR A 93 12.425 4.154 12.622 1.00 2.13 C ATOM 491 CD2 TYR A 93 10.725 2.432 12.788 1.00 1.62 C ATOM 492 CE1 TYR A 93 12.759 3.954 13.966 1.00 2.53 C ATOM 493 CE2 TYR A 93 11.060 2.231 14.133 1.00 1.95 C ATOM 494 CZ TYR A 93 12.077 2.993 14.721 1.00 2.15 C ATOM 495 OH TYR A 93 12.407 2.795 16.046 1.00 2.64 O ATOM 0 H TYR A 93 10.038 4.855 8.673 1.00 0.89 H new ATOM 0 HA TYR A 93 11.669 5.643 10.854 1.00 1.00 H new ATOM 0 HB2 TYR A 93 9.956 3.639 10.469 1.00 0.96 H new ATOM 0 HB3 TYR A 93 11.389 2.756 9.982 1.00 0.96 H new ATOM 0 HD1 TYR A 93 12.952 4.895 12.040 1.00 2.13 H new ATOM 0 HD2 TYR A 93 9.940 1.845 12.334 1.00 1.62 H new ATOM 0 HE1 TYR A 93 13.543 4.541 14.421 1.00 2.53 H new ATOM 0 HE2 TYR A 93 10.534 1.489 14.716 1.00 1.95 H new ATOM 0 HH TYR A 93 11.837 2.093 16.424 1.00 2.64 H new ATOM 505 N GLY A 94 13.256 3.943 8.487 1.00 0.97 N ATOM 506 CA GLY A 94 14.626 3.656 7.974 1.00 1.05 C ATOM 507 C GLY A 94 15.370 4.972 7.761 1.00 1.16 C ATOM 508 O GLY A 94 16.506 5.130 8.164 1.00 1.29 O ATOM 0 H GLY A 94 12.494 3.573 7.919 1.00 0.97 H new ATOM 0 HA2 GLY A 94 15.168 3.029 8.682 1.00 1.05 H new ATOM 0 HA3 GLY A 94 14.567 3.102 7.037 1.00 1.05 H new ATOM 512 N ILE A 95 14.736 5.922 7.126 1.00 1.14 N ATOM 513 CA ILE A 95 15.407 7.232 6.884 1.00 1.29 C ATOM 514 C ILE A 95 15.847 7.830 8.225 1.00 1.41 C ATOM 515 O ILE A 95 16.965 8.283 8.378 1.00 1.55 O ATOM 516 CB ILE A 95 14.435 8.190 6.170 1.00 1.28 C ATOM 517 CG1 ILE A 95 14.472 7.924 4.663 1.00 1.74 C ATOM 518 CG2 ILE A 95 14.838 9.647 6.427 1.00 1.77 C ATOM 519 CD1 ILE A 95 13.048 7.728 4.141 1.00 2.19 C ATOM 0 H ILE A 95 13.785 5.848 6.765 1.00 1.14 H new ATOM 0 HA ILE A 95 16.282 7.084 6.252 1.00 1.29 H new ATOM 0 HB ILE A 95 13.430 8.021 6.557 1.00 1.28 H new ATOM 0 HG12 ILE A 95 14.947 8.759 4.148 1.00 1.74 H new ATOM 0 HG13 ILE A 95 15.072 7.038 4.455 1.00 1.74 H new ATOM 0 HG21 ILE A 95 14.142 10.313 5.916 1.00 1.77 H new ATOM 0 HG22 ILE A 95 14.813 9.848 7.498 1.00 1.77 H new ATOM 0 HG23 ILE A 95 15.846 9.818 6.050 1.00 1.77 H new ATOM 0 HD11 ILE A 95 13.077 7.539 3.068 1.00 2.19 H new ATOM 0 HD12 ILE A 95 12.589 6.879 4.647 1.00 2.19 H new ATOM 0 HD13 ILE A 95 12.462 8.626 4.335 1.00 2.19 H new ATOM 531 N ARG A 96 14.977 7.837 9.199 1.00 1.37 N ATOM 532 CA ARG A 96 15.353 8.408 10.523 1.00 1.51 C ATOM 533 C ARG A 96 16.588 7.683 11.056 1.00 1.58 C ATOM 534 O ARG A 96 17.534 8.293 11.505 1.00 1.73 O ATOM 535 CB ARG A 96 14.195 8.230 11.508 1.00 1.46 C ATOM 536 CG ARG A 96 14.633 8.696 12.897 1.00 1.73 C ATOM 537 CD ARG A 96 13.528 9.549 13.520 1.00 2.03 C ATOM 538 NE ARG A 96 12.266 8.758 13.578 1.00 2.00 N ATOM 539 CZ ARG A 96 11.277 9.162 14.329 1.00 2.45 C ATOM 540 NH1 ARG A 96 10.652 10.272 14.044 1.00 2.76 N ATOM 541 NH2 ARG A 96 10.912 8.455 15.363 1.00 3.14 N ATOM 0 H ARG A 96 14.026 7.473 9.135 1.00 1.37 H new ATOM 0 HA ARG A 96 15.572 9.470 10.410 1.00 1.51 H new ATOM 0 HB2 ARG A 96 13.329 8.803 11.176 1.00 1.46 H new ATOM 0 HB3 ARG A 96 13.890 7.184 11.543 1.00 1.46 H new ATOM 0 HG2 ARG A 96 14.844 7.835 13.531 1.00 1.73 H new ATOM 0 HG3 ARG A 96 15.555 9.272 12.825 1.00 1.73 H new ATOM 0 HD2 ARG A 96 13.818 9.865 14.522 1.00 2.03 H new ATOM 0 HD3 ARG A 96 13.376 10.454 12.932 1.00 2.03 H new ATOM 0 HE ARG A 96 12.175 7.902 13.031 1.00 2.00 H new ATOM 0 HH11 ARG A 96 10.936 10.824 13.235 1.00 2.76 H new ATOM 0 HH12 ARG A 96 9.880 10.587 14.631 1.00 2.76 H new ATOM 0 HH21 ARG A 96 11.399 7.587 15.585 1.00 3.14 H new ATOM 0 HH22 ARG A 96 10.140 8.771 15.950 1.00 3.14 H new ATOM 555 N ARG A 97 16.589 6.384 11.011 1.00 1.50 N ATOM 556 CA ARG A 97 17.772 5.632 11.515 1.00 1.59 C ATOM 557 C ARG A 97 19.028 6.079 10.759 1.00 1.69 C ATOM 558 O ARG A 97 20.060 6.340 11.347 1.00 1.84 O ATOM 559 CB ARG A 97 17.560 4.126 11.320 1.00 1.50 C ATOM 560 CG ARG A 97 18.163 3.368 12.503 1.00 1.77 C ATOM 561 CD ARG A 97 17.814 1.883 12.389 1.00 2.23 C ATOM 562 NE ARG A 97 16.333 1.715 12.444 1.00 2.70 N ATOM 563 CZ ARG A 97 15.790 0.586 12.079 1.00 3.07 C ATOM 564 NH1 ARG A 97 16.417 -0.540 12.292 1.00 3.58 N ATOM 565 NH2 ARG A 97 14.619 0.581 11.503 1.00 3.56 N ATOM 0 H ARG A 97 15.827 5.810 10.649 1.00 1.50 H new ATOM 0 HA ARG A 97 17.897 5.838 12.578 1.00 1.59 H new ATOM 0 HB2 ARG A 97 16.496 3.906 11.238 1.00 1.50 H new ATOM 0 HB3 ARG A 97 18.026 3.800 10.390 1.00 1.50 H new ATOM 0 HG2 ARG A 97 19.245 3.498 12.518 1.00 1.77 H new ATOM 0 HG3 ARG A 97 17.780 3.772 13.440 1.00 1.77 H new ATOM 0 HD2 ARG A 97 18.202 1.478 11.455 1.00 2.23 H new ATOM 0 HD3 ARG A 97 18.284 1.325 13.198 1.00 2.23 H new ATOM 0 HE ARG A 97 15.744 2.483 12.767 1.00 2.70 H new ATOM 0 HH11 ARG A 97 17.331 -0.537 12.744 1.00 3.58 H new ATOM 0 HH12 ARG A 97 15.992 -1.422 12.007 1.00 3.58 H new ATOM 0 HH21 ARG A 97 14.128 1.460 11.338 1.00 3.56 H new ATOM 0 HH22 ARG A 97 14.195 -0.302 11.218 1.00 3.56 H new ATOM 946 N GLY B 79 -5.482 -7.623 0.030 1.00 0.30 N ATOM 947 CA GLY B 79 -5.469 -6.252 -0.552 1.00 0.28 C ATOM 948 C GLY B 79 -4.389 -5.423 0.143 1.00 0.22 C ATOM 949 O GLY B 79 -3.589 -4.770 -0.497 1.00 0.23 O ATOM 0 HA2 GLY B 79 -5.274 -6.300 -1.623 1.00 0.28 H new ATOM 0 HA3 GLY B 79 -6.444 -5.781 -0.426 1.00 0.28 H new ATOM 953 N VAL B 80 -4.344 -5.457 1.448 1.00 0.22 N ATOM 954 CA VAL B 80 -3.295 -4.682 2.168 1.00 0.23 C ATOM 955 C VAL B 80 -1.922 -5.140 1.670 1.00 0.22 C ATOM 956 O VAL B 80 -1.072 -4.340 1.325 1.00 0.23 O ATOM 957 CB VAL B 80 -3.421 -4.936 3.671 1.00 0.27 C ATOM 958 CG1 VAL B 80 -2.298 -4.206 4.410 1.00 0.33 C ATOM 959 CG2 VAL B 80 -4.778 -4.416 4.157 1.00 0.30 C ATOM 0 H VAL B 80 -4.984 -5.984 2.042 1.00 0.22 H new ATOM 0 HA VAL B 80 -3.415 -3.615 1.980 1.00 0.23 H new ATOM 0 HB VAL B 80 -3.346 -6.005 3.869 1.00 0.27 H new ATOM 0 HG11 VAL B 80 -2.389 -4.388 5.481 1.00 0.33 H new ATOM 0 HG12 VAL B 80 -1.333 -4.573 4.060 1.00 0.33 H new ATOM 0 HG13 VAL B 80 -2.371 -3.136 4.216 1.00 0.33 H new ATOM 0 HG21 VAL B 80 -4.874 -4.594 5.228 1.00 0.30 H new ATOM 0 HG22 VAL B 80 -4.850 -3.346 3.959 1.00 0.30 H new ATOM 0 HG23 VAL B 80 -5.577 -4.937 3.630 1.00 0.30 H new ATOM 969 N MET B 81 -1.713 -6.428 1.601 1.00 0.22 N ATOM 970 CA MET B 81 -0.414 -6.952 1.095 1.00 0.23 C ATOM 971 C MET B 81 -0.185 -6.405 -0.313 1.00 0.24 C ATOM 972 O MET B 81 0.880 -5.924 -0.646 1.00 0.25 O ATOM 973 CB MET B 81 -0.456 -8.482 1.054 1.00 0.26 C ATOM 974 CG MET B 81 -0.448 -9.032 2.482 1.00 0.32 C ATOM 975 SD MET B 81 0.837 -10.299 2.633 1.00 1.15 S ATOM 976 CE MET B 81 -0.245 -11.741 2.475 1.00 1.83 C ATOM 0 H MET B 81 -2.389 -7.141 1.875 1.00 0.22 H new ATOM 0 HA MET B 81 0.397 -6.639 1.753 1.00 0.23 H new ATOM 0 HB2 MET B 81 -1.350 -8.818 0.529 1.00 0.26 H new ATOM 0 HB3 MET B 81 0.401 -8.865 0.501 1.00 0.26 H new ATOM 0 HG2 MET B 81 -0.264 -8.226 3.193 1.00 0.32 H new ATOM 0 HG3 MET B 81 -1.422 -9.456 2.725 1.00 0.32 H new ATOM 0 HE1 MET B 81 0.350 -12.652 2.541 1.00 1.83 H new ATOM 0 HE2 MET B 81 -0.983 -11.731 3.277 1.00 1.83 H new ATOM 0 HE3 MET B 81 -0.755 -11.710 1.512 1.00 1.83 H new ATOM 986 N ALA B 82 -1.193 -6.478 -1.140 1.00 0.25 N ATOM 987 CA ALA B 82 -1.070 -5.970 -2.533 1.00 0.27 C ATOM 988 C ALA B 82 -0.658 -4.494 -2.497 1.00 0.26 C ATOM 989 O ALA B 82 0.227 -4.079 -3.219 1.00 0.27 O ATOM 990 CB ALA B 82 -2.404 -6.139 -3.277 1.00 0.31 C ATOM 0 H ALA B 82 -2.104 -6.872 -0.906 1.00 0.25 H new ATOM 0 HA ALA B 82 -0.309 -6.541 -3.064 1.00 0.27 H new ATOM 0 HB1 ALA B 82 -2.303 -5.764 -4.295 1.00 0.31 H new ATOM 0 HB2 ALA B 82 -2.674 -7.195 -3.304 1.00 0.31 H new ATOM 0 HB3 ALA B 82 -3.183 -5.578 -2.760 1.00 0.31 H new ATOM 996 N GLY B 83 -1.280 -3.691 -1.670 1.00 0.25 N ATOM 997 CA GLY B 83 -0.894 -2.257 -1.621 1.00 0.26 C ATOM 998 C GLY B 83 0.599 -2.163 -1.313 1.00 0.24 C ATOM 999 O GLY B 83 1.331 -1.447 -1.969 1.00 0.24 O ATOM 0 H GLY B 83 -2.029 -3.967 -1.035 1.00 0.25 H new ATOM 0 HA2 GLY B 83 -1.115 -1.773 -2.573 1.00 0.26 H new ATOM 0 HA3 GLY B 83 -1.471 -1.736 -0.857 1.00 0.26 H new ATOM 1003 N VAL B 84 1.067 -2.892 -0.336 1.00 0.22 N ATOM 1004 CA VAL B 84 2.523 -2.842 -0.023 1.00 0.21 C ATOM 1005 C VAL B 84 3.307 -3.220 -1.284 1.00 0.21 C ATOM 1006 O VAL B 84 4.248 -2.554 -1.670 1.00 0.21 O ATOM 1007 CB VAL B 84 2.845 -3.840 1.090 1.00 0.23 C ATOM 1008 CG1 VAL B 84 4.357 -3.874 1.323 1.00 0.28 C ATOM 1009 CG2 VAL B 84 2.140 -3.413 2.378 1.00 0.31 C ATOM 0 H VAL B 84 0.511 -3.513 0.252 1.00 0.22 H new ATOM 0 HA VAL B 84 2.797 -1.839 0.305 1.00 0.21 H new ATOM 0 HB VAL B 84 2.500 -4.832 0.799 1.00 0.23 H new ATOM 0 HG11 VAL B 84 4.587 -4.585 2.116 1.00 0.28 H new ATOM 0 HG12 VAL B 84 4.860 -4.179 0.405 1.00 0.28 H new ATOM 0 HG13 VAL B 84 4.703 -2.882 1.614 1.00 0.28 H new ATOM 0 HG21 VAL B 84 2.369 -4.124 3.171 1.00 0.31 H new ATOM 0 HG22 VAL B 84 2.484 -2.421 2.669 1.00 0.31 H new ATOM 0 HG23 VAL B 84 1.063 -3.389 2.212 1.00 0.31 H new ATOM 1019 N ILE B 85 2.913 -4.284 -1.934 1.00 0.23 N ATOM 1020 CA ILE B 85 3.614 -4.712 -3.176 1.00 0.25 C ATOM 1021 C ILE B 85 3.594 -3.574 -4.199 1.00 0.26 C ATOM 1022 O ILE B 85 4.596 -3.254 -4.801 1.00 0.26 O ATOM 1023 CB ILE B 85 2.911 -5.943 -3.754 1.00 0.30 C ATOM 1024 CG1 ILE B 85 3.250 -7.164 -2.894 1.00 0.32 C ATOM 1025 CG2 ILE B 85 3.389 -6.183 -5.188 1.00 0.40 C ATOM 1026 CD1 ILE B 85 1.972 -7.941 -2.580 1.00 1.06 C ATOM 0 H ILE B 85 2.131 -4.877 -1.654 1.00 0.23 H new ATOM 0 HA ILE B 85 4.649 -4.961 -2.943 1.00 0.25 H new ATOM 0 HB ILE B 85 1.833 -5.780 -3.756 1.00 0.30 H new ATOM 0 HG12 ILE B 85 3.958 -7.806 -3.419 1.00 0.32 H new ATOM 0 HG13 ILE B 85 3.732 -6.847 -1.969 1.00 0.32 H new ATOM 0 HG21 ILE B 85 2.887 -7.060 -5.597 1.00 0.40 H new ATOM 0 HG22 ILE B 85 3.155 -5.312 -5.800 1.00 0.40 H new ATOM 0 HG23 ILE B 85 4.466 -6.348 -5.190 1.00 0.40 H new ATOM 0 HD11 ILE B 85 2.215 -8.810 -1.968 1.00 1.06 H new ATOM 0 HD12 ILE B 85 1.279 -7.298 -2.038 1.00 1.06 H new ATOM 0 HD13 ILE B 85 1.509 -8.271 -3.510 1.00 1.06 H new ATOM 1038 N GLY B 86 2.460 -2.958 -4.405 1.00 0.27 N ATOM 1039 CA GLY B 86 2.386 -1.848 -5.397 1.00 0.30 C ATOM 1040 C GLY B 86 3.411 -0.778 -5.026 1.00 0.27 C ATOM 1041 O GLY B 86 4.152 -0.300 -5.862 1.00 0.29 O ATOM 0 H GLY B 86 1.584 -3.176 -3.930 1.00 0.27 H new ATOM 0 HA2 GLY B 86 2.583 -2.226 -6.400 1.00 0.30 H new ATOM 0 HA3 GLY B 86 1.383 -1.420 -5.409 1.00 0.30 H new ATOM 1045 N THR B 87 3.465 -0.402 -3.782 1.00 0.24 N ATOM 1046 CA THR B 87 4.451 0.630 -3.366 1.00 0.24 C ATOM 1047 C THR B 87 5.858 0.160 -3.748 1.00 0.24 C ATOM 1048 O THR B 87 6.640 0.902 -4.308 1.00 0.28 O ATOM 1049 CB THR B 87 4.372 0.832 -1.850 1.00 0.25 C ATOM 1050 OG1 THR B 87 3.019 1.058 -1.476 1.00 0.32 O ATOM 1051 CG2 THR B 87 5.221 2.038 -1.446 1.00 0.28 C ATOM 0 H THR B 87 2.871 -0.763 -3.036 1.00 0.24 H new ATOM 0 HA THR B 87 4.230 1.573 -3.866 1.00 0.24 H new ATOM 0 HB THR B 87 4.748 -0.058 -1.345 1.00 0.25 H new ATOM 0 HG1 THR B 87 2.549 1.513 -2.206 1.00 0.32 H new ATOM 0 HG21 THR B 87 5.163 2.179 -0.367 1.00 0.28 H new ATOM 0 HG22 THR B 87 6.258 1.866 -1.734 1.00 0.28 H new ATOM 0 HG23 THR B 87 4.848 2.930 -1.949 1.00 0.28 H new ATOM 1059 N ILE B 88 6.188 -1.070 -3.452 1.00 0.23 N ATOM 1060 CA ILE B 88 7.545 -1.581 -3.801 1.00 0.29 C ATOM 1061 C ILE B 88 7.787 -1.436 -5.308 1.00 0.33 C ATOM 1062 O ILE B 88 8.815 -0.951 -5.734 1.00 0.40 O ATOM 1063 CB ILE B 88 7.648 -3.056 -3.408 1.00 0.33 C ATOM 1064 CG1 ILE B 88 7.653 -3.175 -1.883 1.00 0.34 C ATOM 1065 CG2 ILE B 88 8.945 -3.646 -3.968 1.00 0.40 C ATOM 1066 CD1 ILE B 88 7.875 -4.635 -1.484 1.00 0.41 C ATOM 0 H ILE B 88 5.578 -1.741 -2.985 1.00 0.23 H new ATOM 0 HA ILE B 88 8.296 -1.003 -3.262 1.00 0.29 H new ATOM 0 HB ILE B 88 6.796 -3.601 -3.815 1.00 0.33 H new ATOM 0 HG12 ILE B 88 8.439 -2.549 -1.462 1.00 0.34 H new ATOM 0 HG13 ILE B 88 6.707 -2.816 -1.477 1.00 0.34 H new ATOM 0 HG21 ILE B 88 9.018 -4.697 -3.688 1.00 0.40 H new ATOM 0 HG22 ILE B 88 8.945 -3.560 -5.055 1.00 0.40 H new ATOM 0 HG23 ILE B 88 9.798 -3.102 -3.561 1.00 0.40 H new ATOM 0 HD11 ILE B 88 7.878 -4.719 -0.397 1.00 0.41 H new ATOM 0 HD12 ILE B 88 7.073 -5.250 -1.893 1.00 0.41 H new ATOM 0 HD13 ILE B 88 8.832 -4.978 -1.877 1.00 0.41 H new ATOM 1078 N LEU B 89 6.846 -1.840 -6.123 1.00 0.33 N ATOM 1079 CA LEU B 89 7.045 -1.703 -7.600 1.00 0.41 C ATOM 1080 C LEU B 89 7.307 -0.233 -7.914 1.00 0.44 C ATOM 1081 O LEU B 89 8.216 0.104 -8.645 1.00 0.51 O ATOM 1082 CB LEU B 89 5.816 -2.184 -8.399 1.00 0.44 C ATOM 1083 CG LEU B 89 5.024 -3.217 -7.601 1.00 0.76 C ATOM 1084 CD1 LEU B 89 4.038 -3.927 -8.533 1.00 1.14 C ATOM 1085 CD2 LEU B 89 5.988 -4.245 -7.005 1.00 1.06 C ATOM 0 H LEU B 89 5.959 -2.254 -5.836 1.00 0.33 H new ATOM 0 HA LEU B 89 7.889 -2.327 -7.893 1.00 0.41 H new ATOM 0 HB2 LEU B 89 5.177 -1.334 -8.639 1.00 0.44 H new ATOM 0 HB3 LEU B 89 6.138 -2.618 -9.346 1.00 0.44 H new ATOM 0 HG LEU B 89 4.478 -2.721 -6.799 1.00 0.76 H new ATOM 0 HD11 LEU B 89 3.470 -4.666 -7.967 1.00 1.14 H new ATOM 0 HD12 LEU B 89 3.354 -3.196 -8.964 1.00 1.14 H new ATOM 0 HD13 LEU B 89 4.587 -4.425 -9.332 1.00 1.14 H new ATOM 0 HD21 LEU B 89 5.425 -4.984 -6.435 1.00 1.06 H new ATOM 0 HD22 LEU B 89 6.531 -4.743 -7.808 1.00 1.06 H new ATOM 0 HD23 LEU B 89 6.696 -3.741 -6.347 1.00 1.06 H new ATOM 1097 N LEU B 90 6.515 0.650 -7.363 1.00 0.40 N ATOM 1098 CA LEU B 90 6.729 2.101 -7.634 1.00 0.47 C ATOM 1099 C LEU B 90 8.155 2.478 -7.231 1.00 0.51 C ATOM 1100 O LEU B 90 8.868 3.127 -7.970 1.00 0.60 O ATOM 1101 CB LEU B 90 5.732 2.932 -6.822 1.00 0.47 C ATOM 1102 CG LEU B 90 5.968 4.418 -7.093 1.00 1.14 C ATOM 1103 CD1 LEU B 90 5.974 4.669 -8.602 1.00 2.02 C ATOM 1104 CD2 LEU B 90 4.850 5.239 -6.446 1.00 1.67 C ATOM 0 H LEU B 90 5.736 0.431 -6.742 1.00 0.40 H new ATOM 0 HA LEU B 90 6.579 2.301 -8.695 1.00 0.47 H new ATOM 0 HB2 LEU B 90 4.711 2.660 -7.091 1.00 0.47 H new ATOM 0 HB3 LEU B 90 5.848 2.722 -5.759 1.00 0.47 H new ATOM 0 HG LEU B 90 6.929 4.714 -6.672 1.00 1.14 H new ATOM 0 HD11 LEU B 90 6.142 5.729 -8.794 1.00 2.02 H new ATOM 0 HD12 LEU B 90 6.770 4.086 -9.065 1.00 2.02 H new ATOM 0 HD13 LEU B 90 5.014 4.372 -9.024 1.00 2.02 H new ATOM 0 HD21 LEU B 90 5.018 6.298 -6.639 1.00 1.67 H new ATOM 0 HD22 LEU B 90 3.890 4.941 -6.867 1.00 1.67 H new ATOM 0 HD23 LEU B 90 4.845 5.063 -5.370 1.00 1.67 H new