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 166:sc= 0 (180deg=-0.487) USER MOD Single : A 87 THR OG1 : rot -16:sc= -1.66! USER MOD Single : A 92 SER OG : rot -74:sc= 0.485 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 77:sc= -0.788 USER MOD ----------------------------------------------------------------- ATOM 207 N LEU A 75 -13.721 -2.275 3.110 1.00 0.72 N ATOM 208 CA LEU A 75 -12.579 -2.664 3.980 1.00 0.69 C ATOM 209 C LEU A 75 -11.415 -3.135 3.110 1.00 0.58 C ATOM 210 O LEU A 75 -10.288 -2.736 3.312 1.00 0.50 O ATOM 211 CB LEU A 75 -12.999 -3.794 4.925 1.00 0.82 C ATOM 212 CG LEU A 75 -12.384 -3.568 6.309 1.00 0.88 C ATOM 213 CD1 LEU A 75 -12.502 -4.850 7.134 1.00 0.87 C ATOM 214 CD2 LEU A 75 -10.907 -3.194 6.164 1.00 1.02 C ATOM 0 HA LEU A 75 -12.271 -1.801 4.571 1.00 0.69 H new ATOM 0 HB2 LEU A 75 -14.086 -3.831 5.002 1.00 0.82 H new ATOM 0 HB3 LEU A 75 -12.674 -4.755 4.525 1.00 0.82 H new ATOM 0 HG LEU A 75 -12.915 -2.758 6.810 1.00 0.88 H new ATOM 0 HD11 LEU A 75 -12.064 -4.690 8.119 1.00 0.87 H new ATOM 0 HD12 LEU A 75 -13.553 -5.117 7.243 1.00 0.87 H new ATOM 0 HD13 LEU A 75 -11.973 -5.658 6.629 1.00 0.87 H new ATOM 0 HD21 LEU A 75 -10.474 -3.034 7.151 1.00 1.02 H new ATOM 0 HD22 LEU A 75 -10.375 -4.001 5.661 1.00 1.02 H new ATOM 0 HD23 LEU A 75 -10.819 -2.280 5.577 1.00 1.02 H new ATOM 226 N ILE A 76 -11.663 -3.984 2.148 1.00 0.62 N ATOM 227 CA ILE A 76 -10.535 -4.456 1.300 1.00 0.57 C ATOM 228 C ILE A 76 -9.848 -3.249 0.653 1.00 0.45 C ATOM 229 O ILE A 76 -8.642 -3.112 0.709 1.00 0.38 O ATOM 230 CB ILE A 76 -11.068 -5.390 0.210 1.00 0.69 C ATOM 231 CG1 ILE A 76 -11.848 -6.536 0.861 1.00 0.91 C ATOM 232 CG2 ILE A 76 -9.898 -5.963 -0.590 1.00 0.76 C ATOM 233 CD1 ILE A 76 -12.687 -7.247 -0.202 1.00 1.10 C ATOM 0 H ILE A 76 -12.581 -4.364 1.917 1.00 0.62 H new ATOM 0 HA ILE A 76 -9.817 -4.997 1.916 1.00 0.57 H new ATOM 0 HB ILE A 76 -11.725 -4.832 -0.457 1.00 0.69 H new ATOM 0 HG12 ILE A 76 -11.159 -7.240 1.328 1.00 0.91 H new ATOM 0 HG13 ILE A 76 -12.493 -6.150 1.651 1.00 0.91 H new ATOM 0 HG21 ILE A 76 -10.278 -6.628 -1.366 1.00 0.76 H new ATOM 0 HG22 ILE A 76 -9.340 -5.149 -1.052 1.00 0.76 H new ATOM 0 HG23 ILE A 76 -9.241 -6.522 0.076 1.00 0.76 H new ATOM 0 HD11 ILE A 76 -13.243 -8.063 0.259 1.00 1.10 H new ATOM 0 HD12 ILE A 76 -13.385 -6.539 -0.648 1.00 1.10 H new ATOM 0 HD13 ILE A 76 -12.031 -7.646 -0.976 1.00 1.10 H new ATOM 245 N ILE A 77 -10.601 -2.351 0.067 1.00 0.44 N ATOM 246 CA ILE A 77 -9.966 -1.147 -0.538 1.00 0.36 C ATOM 247 C ILE A 77 -9.186 -0.403 0.548 1.00 0.28 C ATOM 248 O ILE A 77 -8.044 -0.027 0.370 1.00 0.25 O ATOM 249 CB ILE A 77 -11.040 -0.236 -1.142 1.00 0.39 C ATOM 250 CG1 ILE A 77 -10.379 0.777 -2.078 1.00 1.21 C ATOM 251 CG2 ILE A 77 -11.775 0.508 -0.028 1.00 1.18 C ATOM 252 CD1 ILE A 77 -11.308 1.064 -3.259 1.00 1.58 C ATOM 0 H ILE A 77 -11.616 -2.401 -0.017 1.00 0.44 H new ATOM 0 HA ILE A 77 -9.285 -1.448 -1.334 1.00 0.36 H new ATOM 0 HB ILE A 77 -11.753 -0.842 -1.701 1.00 0.39 H new ATOM 0 HG12 ILE A 77 -10.164 1.699 -1.539 1.00 1.21 H new ATOM 0 HG13 ILE A 77 -9.426 0.388 -2.437 1.00 1.21 H new ATOM 0 HG21 ILE A 77 -12.537 1.154 -0.463 1.00 1.18 H new ATOM 0 HG22 ILE A 77 -12.248 -0.212 0.640 1.00 1.18 H new ATOM 0 HG23 ILE A 77 -11.065 1.113 0.535 1.00 1.18 H new ATOM 0 HD11 ILE A 77 -10.837 1.786 -3.926 1.00 1.58 H new ATOM 0 HD12 ILE A 77 -11.501 0.140 -3.803 1.00 1.58 H new ATOM 0 HD13 ILE A 77 -12.250 1.471 -2.891 1.00 1.58 H new ATOM 264 N PHE A 78 -9.806 -0.197 1.684 1.00 0.31 N ATOM 265 CA PHE A 78 -9.113 0.514 2.800 1.00 0.32 C ATOM 266 C PHE A 78 -7.825 -0.227 3.157 1.00 0.30 C ATOM 267 O PHE A 78 -6.778 0.366 3.313 1.00 0.30 O ATOM 268 CB PHE A 78 -10.024 0.568 4.032 1.00 0.41 C ATOM 269 CG PHE A 78 -10.722 1.907 4.086 1.00 0.80 C ATOM 270 CD1 PHE A 78 -10.965 2.619 2.906 1.00 1.52 C ATOM 271 CD2 PHE A 78 -11.125 2.436 5.318 1.00 1.66 C ATOM 272 CE1 PHE A 78 -11.612 3.859 2.957 1.00 1.97 C ATOM 273 CE2 PHE A 78 -11.771 3.677 5.369 1.00 2.09 C ATOM 274 CZ PHE A 78 -12.015 4.389 4.189 1.00 1.95 C ATOM 0 H PHE A 78 -10.762 -0.491 1.885 1.00 0.31 H new ATOM 0 HA PHE A 78 -8.877 1.529 2.482 1.00 0.32 H new ATOM 0 HB2 PHE A 78 -10.759 -0.236 3.989 1.00 0.41 H new ATOM 0 HB3 PHE A 78 -9.437 0.415 4.938 1.00 0.41 H new ATOM 0 HD1 PHE A 78 -10.653 2.211 1.956 1.00 1.52 H new ATOM 0 HD2 PHE A 78 -10.938 1.887 6.229 1.00 1.66 H new ATOM 0 HE1 PHE A 78 -11.801 4.407 2.046 1.00 1.97 H new ATOM 0 HE2 PHE A 78 -12.081 4.085 6.320 1.00 2.09 H new ATOM 0 HZ PHE A 78 -12.514 5.346 4.229 1.00 1.95 H new ATOM 284 N GLY A 79 -7.898 -1.523 3.295 1.00 0.31 N ATOM 285 CA GLY A 79 -6.682 -2.305 3.651 1.00 0.32 C ATOM 286 C GLY A 79 -5.586 -2.049 2.617 1.00 0.26 C ATOM 287 O GLY A 79 -4.449 -1.791 2.960 1.00 0.26 O ATOM 0 H GLY A 79 -8.748 -2.074 3.176 1.00 0.31 H new ATOM 0 HA2 GLY A 79 -6.333 -2.021 4.644 1.00 0.32 H new ATOM 0 HA3 GLY A 79 -6.919 -3.368 3.688 1.00 0.32 H new ATOM 291 N VAL A 80 -5.910 -2.110 1.351 1.00 0.23 N ATOM 292 CA VAL A 80 -4.867 -1.857 0.318 1.00 0.22 C ATOM 293 C VAL A 80 -4.263 -0.471 0.564 1.00 0.21 C ATOM 294 O VAL A 80 -3.058 -0.303 0.606 1.00 0.22 O ATOM 295 CB VAL A 80 -5.505 -1.912 -1.071 1.00 0.24 C ATOM 296 CG1 VAL A 80 -4.415 -1.815 -2.140 1.00 0.28 C ATOM 297 CG2 VAL A 80 -6.257 -3.239 -1.232 1.00 0.28 C ATOM 0 H VAL A 80 -6.841 -2.322 0.993 1.00 0.23 H new ATOM 0 HA VAL A 80 -4.085 -2.614 0.377 1.00 0.22 H new ATOM 0 HB VAL A 80 -6.200 -1.080 -1.184 1.00 0.24 H new ATOM 0 HG11 VAL A 80 -4.871 -1.854 -3.129 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -3.876 -0.874 -2.026 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -3.720 -2.647 -2.028 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -6.713 -3.281 -2.221 1.00 0.28 H new ATOM 0 HG22 VAL A 80 -5.559 -4.069 -1.118 1.00 0.28 H new ATOM 0 HG23 VAL A 80 -7.034 -3.312 -0.471 1.00 0.28 H new ATOM 307 N MET A 81 -5.094 0.518 0.763 1.00 0.22 N ATOM 308 CA MET A 81 -4.570 1.882 1.048 1.00 0.25 C ATOM 309 C MET A 81 -3.678 1.808 2.288 1.00 0.27 C ATOM 310 O MET A 81 -2.582 2.331 2.319 1.00 0.28 O ATOM 311 CB MET A 81 -5.737 2.839 1.306 1.00 0.29 C ATOM 312 CG MET A 81 -6.634 2.898 0.068 1.00 0.36 C ATOM 313 SD MET A 81 -8.292 3.445 0.550 1.00 1.07 S ATOM 314 CE MET A 81 -7.833 5.109 1.095 1.00 1.70 C ATOM 0 H MET A 81 -6.111 0.439 0.740 1.00 0.22 H new ATOM 0 HA MET A 81 -3.996 2.249 0.197 1.00 0.25 H new ATOM 0 HB2 MET A 81 -6.312 2.503 2.169 1.00 0.29 H new ATOM 0 HB3 MET A 81 -5.360 3.834 1.542 1.00 0.29 H new ATOM 0 HG2 MET A 81 -6.213 3.583 -0.667 1.00 0.36 H new ATOM 0 HG3 MET A 81 -6.686 1.917 -0.404 1.00 0.36 H new ATOM 0 HE1 MET A 81 -8.731 5.717 1.204 1.00 1.70 H new ATOM 0 HE2 MET A 81 -7.317 5.049 2.053 1.00 1.70 H new ATOM 0 HE3 MET A 81 -7.174 5.565 0.356 1.00 1.70 H new ATOM 324 N ALA A 82 -4.156 1.152 3.312 1.00 0.28 N ATOM 325 CA ALA A 82 -3.367 1.016 4.566 1.00 0.32 C ATOM 326 C ALA A 82 -2.012 0.371 4.254 1.00 0.30 C ATOM 327 O ALA A 82 -0.986 0.820 4.725 1.00 0.30 O ATOM 328 CB ALA A 82 -4.141 0.171 5.589 1.00 0.37 C ATOM 0 H ALA A 82 -5.070 0.700 3.331 1.00 0.28 H new ATOM 0 HA ALA A 82 -3.198 2.004 4.994 1.00 0.32 H new ATOM 0 HB1 ALA A 82 -3.554 0.078 6.503 1.00 0.37 H new ATOM 0 HB2 ALA A 82 -5.091 0.654 5.816 1.00 0.37 H new ATOM 0 HB3 ALA A 82 -4.328 -0.820 5.175 1.00 0.37 H new ATOM 334 N GLY A 83 -1.989 -0.683 3.476 1.00 0.28 N ATOM 335 CA GLY A 83 -0.688 -1.335 3.167 1.00 0.27 C ATOM 336 C GLY A 83 0.255 -0.302 2.555 1.00 0.23 C ATOM 337 O GLY A 83 1.399 -0.187 2.951 1.00 0.23 O ATOM 0 H GLY A 83 -2.808 -1.114 3.047 1.00 0.28 H new ATOM 0 HA2 GLY A 83 -0.251 -1.752 4.075 1.00 0.27 H new ATOM 0 HA3 GLY A 83 -0.838 -2.164 2.475 1.00 0.27 H new ATOM 341 N VAL A 84 -0.206 0.465 1.603 1.00 0.21 N ATOM 342 CA VAL A 84 0.692 1.492 1.000 1.00 0.19 C ATOM 343 C VAL A 84 1.206 2.414 2.113 1.00 0.20 C ATOM 344 O VAL A 84 2.388 2.690 2.210 1.00 0.19 O ATOM 345 CB VAL A 84 -0.084 2.316 -0.027 1.00 0.22 C ATOM 346 CG1 VAL A 84 0.820 3.418 -0.586 1.00 0.28 C ATOM 347 CG2 VAL A 84 -0.544 1.409 -1.172 1.00 0.27 C ATOM 0 H VAL A 84 -1.151 0.427 1.221 1.00 0.21 H new ATOM 0 HA VAL A 84 1.531 1.003 0.504 1.00 0.19 H new ATOM 0 HB VAL A 84 -0.954 2.765 0.453 1.00 0.22 H new ATOM 0 HG11 VAL A 84 0.267 4.006 -1.318 1.00 0.28 H new ATOM 0 HG12 VAL A 84 1.148 4.066 0.226 1.00 0.28 H new ATOM 0 HG13 VAL A 84 1.690 2.967 -1.064 1.00 0.28 H new ATOM 0 HG21 VAL A 84 -1.097 1.998 -1.903 1.00 0.27 H new ATOM 0 HG22 VAL A 84 0.325 0.959 -1.651 1.00 0.27 H new ATOM 0 HG23 VAL A 84 -1.188 0.623 -0.777 1.00 0.27 H new ATOM 357 N ILE A 85 0.329 2.882 2.963 1.00 0.23 N ATOM 358 CA ILE A 85 0.762 3.773 4.078 1.00 0.27 C ATOM 359 C ILE A 85 1.822 3.058 4.923 1.00 0.27 C ATOM 360 O ILE A 85 2.847 3.621 5.258 1.00 0.28 O ATOM 361 CB ILE A 85 -0.442 4.116 4.956 1.00 0.33 C ATOM 362 CG1 ILE A 85 -1.538 4.746 4.093 1.00 0.67 C ATOM 363 CG2 ILE A 85 -0.018 5.107 6.042 1.00 0.75 C ATOM 364 CD1 ILE A 85 -2.778 5.008 4.949 1.00 1.20 C ATOM 0 H ILE A 85 -0.671 2.684 2.932 1.00 0.23 H new ATOM 0 HA ILE A 85 1.183 4.690 3.665 1.00 0.27 H new ATOM 0 HB ILE A 85 -0.821 3.207 5.422 1.00 0.33 H new ATOM 0 HG12 ILE A 85 -1.181 5.679 3.657 1.00 0.67 H new ATOM 0 HG13 ILE A 85 -1.789 4.083 3.265 1.00 0.67 H new ATOM 0 HG21 ILE A 85 -0.877 5.351 6.667 1.00 0.75 H new ATOM 0 HG22 ILE A 85 0.763 4.661 6.657 1.00 0.75 H new ATOM 0 HG23 ILE A 85 0.362 6.016 5.576 1.00 0.75 H new ATOM 0 HD11 ILE A 85 -3.557 5.457 4.333 1.00 1.20 H new ATOM 0 HD12 ILE A 85 -3.140 4.067 5.363 1.00 1.20 H new ATOM 0 HD13 ILE A 85 -2.522 5.688 5.762 1.00 1.20 H new ATOM 376 N GLY A 86 1.582 1.823 5.274 1.00 0.29 N ATOM 377 CA GLY A 86 2.567 1.070 6.101 1.00 0.33 C ATOM 378 C GLY A 86 3.922 1.053 5.393 1.00 0.30 C ATOM 379 O GLY A 86 4.947 1.306 5.993 1.00 0.33 O ATOM 0 H GLY A 86 0.742 1.302 5.022 1.00 0.29 H new ATOM 0 HA2 GLY A 86 2.664 1.534 7.082 1.00 0.33 H new ATOM 0 HA3 GLY A 86 2.217 0.051 6.264 1.00 0.33 H new ATOM 383 N THR A 87 3.940 0.757 4.123 1.00 0.25 N ATOM 384 CA THR A 87 5.237 0.727 3.390 1.00 0.25 C ATOM 385 C THR A 87 5.924 2.085 3.538 1.00 0.26 C ATOM 386 O THR A 87 7.097 2.166 3.846 1.00 0.32 O ATOM 387 CB THR A 87 4.980 0.439 1.909 1.00 0.24 C ATOM 388 OG1 THR A 87 4.531 -0.901 1.761 1.00 0.34 O ATOM 389 CG2 THR A 87 6.273 0.637 1.116 1.00 0.31 C ATOM 0 H THR A 87 3.117 0.535 3.563 1.00 0.25 H new ATOM 0 HA THR A 87 5.876 -0.054 3.801 1.00 0.25 H new ATOM 0 HB THR A 87 4.219 1.122 1.532 1.00 0.24 H new ATOM 0 HG1 THR A 87 4.730 -1.405 2.578 1.00 0.34 H new ATOM 0 HG21 THR A 87 6.088 0.431 0.062 1.00 0.31 H new ATOM 0 HG22 THR A 87 6.616 1.665 1.231 1.00 0.31 H new ATOM 0 HG23 THR A 87 7.037 -0.044 1.490 1.00 0.31 H new ATOM 397 N ILE A 88 5.204 3.155 3.335 1.00 0.24 N ATOM 398 CA ILE A 88 5.824 4.502 3.480 1.00 0.33 C ATOM 399 C ILE A 88 6.410 4.634 4.888 1.00 0.39 C ATOM 400 O ILE A 88 7.532 5.064 5.070 1.00 0.47 O ATOM 401 CB ILE A 88 4.758 5.580 3.270 1.00 0.37 C ATOM 402 CG1 ILE A 88 4.154 5.434 1.872 1.00 0.39 C ATOM 403 CG2 ILE A 88 5.396 6.963 3.408 1.00 0.47 C ATOM 404 CD1 ILE A 88 3.085 6.508 1.665 1.00 0.49 C ATOM 0 H ILE A 88 4.217 3.155 3.076 1.00 0.24 H new ATOM 0 HA ILE A 88 6.614 4.625 2.739 1.00 0.33 H new ATOM 0 HB ILE A 88 3.974 5.466 4.019 1.00 0.37 H new ATOM 0 HG12 ILE A 88 4.933 5.530 1.116 1.00 0.39 H new ATOM 0 HG13 ILE A 88 3.716 4.443 1.755 1.00 0.39 H new ATOM 0 HG21 ILE A 88 4.637 7.731 3.258 1.00 0.47 H new ATOM 0 HG22 ILE A 88 5.826 7.067 4.404 1.00 0.47 H new ATOM 0 HG23 ILE A 88 6.180 7.078 2.660 1.00 0.47 H new ATOM 0 HD11 ILE A 88 2.654 6.405 0.669 1.00 0.49 H new ATOM 0 HD12 ILE A 88 2.301 6.391 2.414 1.00 0.49 H new ATOM 0 HD13 ILE A 88 3.537 7.495 1.764 1.00 0.49 H new ATOM 416 N LEU A 89 5.655 4.260 5.885 1.00 0.39 N ATOM 417 CA LEU A 89 6.157 4.353 7.283 1.00 0.49 C ATOM 418 C LEU A 89 7.459 3.546 7.402 1.00 0.53 C ATOM 419 O LEU A 89 8.437 4.006 7.957 1.00 0.62 O ATOM 420 CB LEU A 89 5.067 3.823 8.243 1.00 0.53 C ATOM 421 CG LEU A 89 5.599 2.691 9.133 1.00 0.59 C ATOM 422 CD1 LEU A 89 6.642 3.251 10.103 1.00 0.68 C ATOM 423 CD2 LEU A 89 4.442 2.081 9.927 1.00 0.65 C ATOM 0 H LEU A 89 4.708 3.893 5.790 1.00 0.39 H new ATOM 0 HA LEU A 89 6.374 5.387 7.551 1.00 0.49 H new ATOM 0 HB2 LEU A 89 4.705 4.639 8.869 1.00 0.53 H new ATOM 0 HB3 LEU A 89 4.216 3.463 7.665 1.00 0.53 H new ATOM 0 HG LEU A 89 6.058 1.924 8.509 1.00 0.59 H new ATOM 0 HD11 LEU A 89 7.020 2.447 10.735 1.00 0.68 H new ATOM 0 HD12 LEU A 89 7.466 3.687 9.539 1.00 0.68 H new ATOM 0 HD13 LEU A 89 6.184 4.018 10.727 1.00 0.68 H new ATOM 0 HD21 LEU A 89 4.819 1.277 10.559 1.00 0.65 H new ATOM 0 HD22 LEU A 89 3.984 2.849 10.551 1.00 0.65 H new ATOM 0 HD23 LEU A 89 3.698 1.682 9.238 1.00 0.65 H new ATOM 435 N LEU A 90 7.473 2.348 6.885 1.00 0.49 N ATOM 436 CA LEU A 90 8.712 1.518 6.972 1.00 0.57 C ATOM 437 C LEU A 90 9.877 2.281 6.340 1.00 0.60 C ATOM 438 O LEU A 90 10.951 2.366 6.901 1.00 0.71 O ATOM 439 CB LEU A 90 8.512 0.193 6.227 1.00 0.56 C ATOM 440 CG LEU A 90 8.201 -0.917 7.233 1.00 1.24 C ATOM 441 CD1 LEU A 90 6.838 -0.661 7.878 1.00 1.76 C ATOM 442 CD2 LEU A 90 8.174 -2.267 6.511 1.00 1.92 C ATOM 0 H LEU A 90 6.686 1.908 6.408 1.00 0.49 H new ATOM 0 HA LEU A 90 8.929 1.310 8.020 1.00 0.57 H new ATOM 0 HB2 LEU A 90 7.697 0.287 5.509 1.00 0.56 H new ATOM 0 HB3 LEU A 90 9.409 -0.056 5.660 1.00 0.56 H new ATOM 0 HG LEU A 90 8.971 -0.929 8.005 1.00 1.24 H new ATOM 0 HD11 LEU A 90 6.620 -1.453 8.594 1.00 1.76 H new ATOM 0 HD12 LEU A 90 6.854 0.299 8.393 1.00 1.76 H new ATOM 0 HD13 LEU A 90 6.068 -0.646 7.107 1.00 1.76 H new ATOM 0 HD21 LEU A 90 7.952 -3.058 7.227 1.00 1.92 H new ATOM 0 HD22 LEU A 90 7.405 -2.251 5.738 1.00 1.92 H new ATOM 0 HD23 LEU A 90 9.145 -2.454 6.053 1.00 1.92 H new ATOM 454 N ILE A 91 9.678 2.839 5.177 1.00 0.55 N ATOM 455 CA ILE A 91 10.782 3.596 4.523 1.00 0.65 C ATOM 456 C ILE A 91 11.257 4.704 5.460 1.00 0.75 C ATOM 457 O ILE A 91 12.440 4.875 5.676 1.00 0.87 O ATOM 458 CB ILE A 91 10.281 4.209 3.214 1.00 0.63 C ATOM 459 CG1 ILE A 91 9.757 3.098 2.302 1.00 0.58 C ATOM 460 CG2 ILE A 91 11.428 4.940 2.517 1.00 0.75 C ATOM 461 CD1 ILE A 91 8.950 3.714 1.157 1.00 0.66 C ATOM 0 H ILE A 91 8.803 2.804 4.654 1.00 0.55 H new ATOM 0 HA ILE A 91 11.610 2.920 4.308 1.00 0.65 H new ATOM 0 HB ILE A 91 9.479 4.916 3.428 1.00 0.63 H new ATOM 0 HG12 ILE A 91 10.589 2.518 1.903 1.00 0.58 H new ATOM 0 HG13 ILE A 91 9.133 2.410 2.872 1.00 0.58 H new ATOM 0 HG21 ILE A 91 11.069 5.376 1.585 1.00 0.75 H new ATOM 0 HG22 ILE A 91 11.803 5.731 3.166 1.00 0.75 H new ATOM 0 HG23 ILE A 91 12.231 4.235 2.302 1.00 0.75 H new ATOM 0 HD11 ILE A 91 8.577 2.922 0.508 1.00 0.66 H new ATOM 0 HD12 ILE A 91 8.109 4.275 1.565 1.00 0.66 H new ATOM 0 HD13 ILE A 91 9.588 4.385 0.582 1.00 0.66 H new ATOM 473 N SER A 92 10.354 5.454 6.029 1.00 0.73 N ATOM 474 CA SER A 92 10.791 6.533 6.955 1.00 0.87 C ATOM 475 C SER A 92 11.625 5.905 8.069 1.00 0.94 C ATOM 476 O SER A 92 12.700 6.367 8.391 1.00 1.07 O ATOM 477 CB SER A 92 9.567 7.223 7.559 1.00 0.86 C ATOM 478 OG SER A 92 9.237 6.598 8.792 1.00 1.29 O ATOM 0 H SER A 92 9.347 5.368 5.895 1.00 0.73 H new ATOM 0 HA SER A 92 11.382 7.272 6.414 1.00 0.87 H new ATOM 0 HB2 SER A 92 9.773 8.281 7.718 1.00 0.86 H new ATOM 0 HB3 SER A 92 8.724 7.163 6.870 1.00 0.86 H new ATOM 0 HG SER A 92 8.821 5.728 8.617 1.00 1.29 H new ATOM 484 N TYR A 93 11.146 4.840 8.651 1.00 0.89 N ATOM 485 CA TYR A 93 11.925 4.175 9.730 1.00 1.00 C ATOM 486 C TYR A 93 13.301 3.774 9.189 1.00 1.05 C ATOM 487 O TYR A 93 14.317 4.017 9.808 1.00 1.18 O ATOM 488 CB TYR A 93 11.178 2.925 10.201 1.00 0.96 C ATOM 489 CG TYR A 93 11.057 2.946 11.706 1.00 1.27 C ATOM 490 CD1 TYR A 93 12.193 3.155 12.496 1.00 1.62 C ATOM 491 CD2 TYR A 93 9.809 2.754 12.310 1.00 2.13 C ATOM 492 CE1 TYR A 93 12.082 3.172 13.892 1.00 1.95 C ATOM 493 CE2 TYR A 93 9.698 2.772 13.706 1.00 2.53 C ATOM 494 CZ TYR A 93 10.834 2.981 14.496 1.00 2.15 C ATOM 495 OH TYR A 93 10.725 2.997 15.872 1.00 2.64 O ATOM 0 H TYR A 93 10.252 4.404 8.426 1.00 0.89 H new ATOM 0 HA TYR A 93 12.048 4.861 10.568 1.00 1.00 H new ATOM 0 HB2 TYR A 93 10.188 2.888 9.747 1.00 0.96 H new ATOM 0 HB3 TYR A 93 11.710 2.029 9.881 1.00 0.96 H new ATOM 0 HD1 TYR A 93 13.156 3.303 12.029 1.00 1.62 H new ATOM 0 HD2 TYR A 93 8.933 2.592 11.700 1.00 2.13 H new ATOM 0 HE1 TYR A 93 12.959 3.332 14.502 1.00 1.95 H new ATOM 0 HE2 TYR A 93 8.735 2.625 14.173 1.00 2.53 H new ATOM 0 HH TYR A 93 9.790 2.850 16.128 1.00 2.64 H new ATOM 505 N GLY A 94 13.340 3.157 8.034 1.00 0.97 N ATOM 506 CA GLY A 94 14.647 2.739 7.454 1.00 1.05 C ATOM 507 C GLY A 94 15.559 3.954 7.298 1.00 1.16 C ATOM 508 O GLY A 94 16.714 3.926 7.671 1.00 1.29 O ATOM 0 H GLY A 94 12.522 2.926 7.470 1.00 0.97 H new ATOM 0 HA2 GLY A 94 15.120 1.998 8.099 1.00 1.05 H new ATOM 0 HA3 GLY A 94 14.490 2.265 6.485 1.00 1.05 H new ATOM 512 N ILE A 95 15.053 5.026 6.749 1.00 1.14 N ATOM 513 CA ILE A 95 15.909 6.237 6.576 1.00 1.29 C ATOM 514 C ILE A 95 16.454 6.662 7.947 1.00 1.41 C ATOM 515 O ILE A 95 17.632 6.922 8.107 1.00 1.55 O ATOM 516 CB ILE A 95 15.094 7.375 5.920 1.00 1.28 C ATOM 517 CG1 ILE A 95 15.988 8.119 4.926 1.00 1.74 C ATOM 518 CG2 ILE A 95 14.577 8.369 6.970 1.00 1.77 C ATOM 519 CD1 ILE A 95 15.254 8.268 3.593 1.00 2.19 C ATOM 0 H ILE A 95 14.093 5.116 6.415 1.00 1.14 H new ATOM 0 HA ILE A 95 16.748 6.010 5.918 1.00 1.29 H new ATOM 0 HB ILE A 95 14.236 6.935 5.412 1.00 1.28 H new ATOM 0 HG12 ILE A 95 16.250 9.101 5.321 1.00 1.74 H new ATOM 0 HG13 ILE A 95 16.921 7.574 4.781 1.00 1.74 H new ATOM 0 HG21 ILE A 95 14.008 9.157 6.476 1.00 1.77 H new ATOM 0 HG22 ILE A 95 13.934 7.847 7.679 1.00 1.77 H new ATOM 0 HG23 ILE A 95 15.421 8.809 7.501 1.00 1.77 H new ATOM 0 HD11 ILE A 95 15.890 8.798 2.884 1.00 2.19 H new ATOM 0 HD12 ILE A 95 15.014 7.281 3.197 1.00 2.19 H new ATOM 0 HD13 ILE A 95 14.333 8.831 3.746 1.00 2.19 H new ATOM 531 N ARG A 96 15.606 6.722 8.937 1.00 1.37 N ATOM 532 CA ARG A 96 16.070 7.117 10.297 1.00 1.51 C ATOM 533 C ARG A 96 17.182 6.167 10.745 1.00 1.58 C ATOM 534 O ARG A 96 18.209 6.582 11.241 1.00 1.73 O ATOM 535 CB ARG A 96 14.905 7.031 11.284 1.00 1.46 C ATOM 536 CG ARG A 96 13.944 8.198 11.047 1.00 1.73 C ATOM 537 CD ARG A 96 12.787 8.111 12.043 1.00 2.03 C ATOM 538 NE ARG A 96 11.506 7.931 11.303 1.00 2.00 N ATOM 539 CZ ARG A 96 10.440 7.524 11.934 1.00 2.45 C ATOM 540 NH1 ARG A 96 10.392 6.313 12.422 1.00 2.76 N ATOM 541 NH2 ARG A 96 9.420 8.325 12.077 1.00 3.14 N ATOM 0 H ARG A 96 14.610 6.514 8.862 1.00 1.37 H new ATOM 0 HA ARG A 96 16.446 8.140 10.269 1.00 1.51 H new ATOM 0 HB2 ARG A 96 14.380 6.084 11.161 1.00 1.46 H new ATOM 0 HB3 ARG A 96 15.279 7.057 12.307 1.00 1.46 H new ATOM 0 HG2 ARG A 96 14.469 9.146 11.164 1.00 1.73 H new ATOM 0 HG3 ARG A 96 13.563 8.169 10.026 1.00 1.73 H new ATOM 0 HD2 ARG A 96 12.944 7.277 12.727 1.00 2.03 H new ATOM 0 HD3 ARG A 96 12.745 9.017 12.648 1.00 2.03 H new ATOM 0 HE ARG A 96 11.463 8.126 10.303 1.00 2.00 H new ATOM 0 HH11 ARG A 96 11.188 5.686 12.309 1.00 2.76 H new ATOM 0 HH12 ARG A 96 9.558 5.995 12.916 1.00 2.76 H new ATOM 0 HH21 ARG A 96 9.456 9.270 11.695 1.00 3.14 H new ATOM 0 HH22 ARG A 96 8.586 8.006 12.571 1.00 3.14 H new ATOM 555 N ARG A 97 16.977 4.891 10.584 1.00 1.50 N ATOM 556 CA ARG A 97 18.019 3.911 11.010 1.00 1.59 C ATOM 557 C ARG A 97 19.341 4.214 10.303 1.00 1.69 C ATOM 558 O ARG A 97 20.386 4.246 10.919 1.00 1.84 O ATOM 559 CB ARG A 97 17.573 2.484 10.670 1.00 1.50 C ATOM 560 CG ARG A 97 17.694 1.604 11.914 1.00 1.77 C ATOM 561 CD ARG A 97 17.149 0.208 11.606 1.00 2.23 C ATOM 562 NE ARG A 97 17.091 -0.596 12.860 1.00 2.70 N ATOM 563 CZ ARG A 97 18.024 -0.468 13.765 1.00 3.07 C ATOM 564 NH1 ARG A 97 19.232 -0.897 13.519 1.00 3.58 N ATOM 565 NH2 ARG A 97 17.748 0.089 14.913 1.00 3.56 N ATOM 0 H ARG A 97 16.136 4.482 10.177 1.00 1.50 H new ATOM 0 HA ARG A 97 18.158 3.995 12.088 1.00 1.59 H new ATOM 0 HB2 ARG A 97 16.543 2.488 10.313 1.00 1.50 H new ATOM 0 HB3 ARG A 97 18.188 2.081 9.865 1.00 1.50 H new ATOM 0 HG2 ARG A 97 18.736 1.538 12.226 1.00 1.77 H new ATOM 0 HG3 ARG A 97 17.141 2.048 12.742 1.00 1.77 H new ATOM 0 HD2 ARG A 97 16.155 0.284 11.165 1.00 2.23 H new ATOM 0 HD3 ARG A 97 17.786 -0.288 10.873 1.00 2.23 H new ATOM 0 HE ARG A 97 16.321 -1.248 13.012 1.00 2.70 H new ATOM 0 HH11 ARG A 97 19.446 -1.331 12.621 1.00 3.58 H new ATOM 0 HH12 ARG A 97 19.962 -0.798 14.225 1.00 3.58 H new ATOM 0 HH21 ARG A 97 16.804 0.424 15.103 1.00 3.56 H new ATOM 0 HH22 ARG A 97 18.477 0.189 15.620 1.00 3.56 H new ATOM 946 N GLY B 79 -5.581 -7.448 -0.134 1.00 0.30 N ATOM 947 CA GLY B 79 -5.583 -6.068 -0.696 1.00 0.28 C ATOM 948 C GLY B 79 -4.478 -5.260 -0.018 1.00 0.22 C ATOM 949 O GLY B 79 -3.692 -4.598 -0.666 1.00 0.23 O ATOM 0 HA2 GLY B 79 -5.421 -6.099 -1.774 1.00 0.28 H new ATOM 0 HA3 GLY B 79 -6.551 -5.595 -0.532 1.00 0.28 H new ATOM 953 N VAL B 80 -4.397 -5.323 1.284 1.00 0.22 N ATOM 954 CA VAL B 80 -3.326 -4.573 1.994 1.00 0.23 C ATOM 955 C VAL B 80 -1.969 -5.024 1.451 1.00 0.22 C ATOM 956 O VAL B 80 -1.120 -4.221 1.110 1.00 0.23 O ATOM 957 CB VAL B 80 -3.413 -4.867 3.492 1.00 0.27 C ATOM 958 CG1 VAL B 80 -2.396 -4.007 4.244 1.00 0.33 C ATOM 959 CG2 VAL B 80 -4.825 -4.539 3.987 1.00 0.30 C ATOM 0 H VAL B 80 -5.024 -5.860 1.883 1.00 0.22 H new ATOM 0 HA VAL B 80 -3.445 -3.501 1.835 1.00 0.23 H new ATOM 0 HB VAL B 80 -3.196 -5.920 3.671 1.00 0.27 H new ATOM 0 HG11 VAL B 80 -2.460 -4.218 5.311 1.00 0.33 H new ATOM 0 HG12 VAL B 80 -1.392 -4.236 3.888 1.00 0.33 H new ATOM 0 HG13 VAL B 80 -2.611 -2.953 4.069 1.00 0.33 H new ATOM 0 HG21 VAL B 80 -4.894 -4.747 5.055 1.00 0.30 H new ATOM 0 HG22 VAL B 80 -5.038 -3.485 3.808 1.00 0.30 H new ATOM 0 HG23 VAL B 80 -5.550 -5.152 3.451 1.00 0.30 H new ATOM 969 N MET B 81 -1.769 -6.310 1.347 1.00 0.22 N ATOM 970 CA MET B 81 -0.484 -6.829 0.805 1.00 0.23 C ATOM 971 C MET B 81 -0.264 -6.261 -0.597 1.00 0.24 C ATOM 972 O MET B 81 0.805 -5.791 -0.931 1.00 0.25 O ATOM 973 CB MET B 81 -0.540 -8.357 0.734 1.00 0.26 C ATOM 974 CG MET B 81 -0.510 -8.935 2.149 1.00 0.32 C ATOM 975 SD MET B 81 1.051 -8.490 2.950 1.00 1.15 S ATOM 976 CE MET B 81 1.067 -9.821 4.177 1.00 1.83 C ATOM 0 H MET B 81 -2.445 -7.025 1.616 1.00 0.22 H new ATOM 0 HA MET B 81 0.337 -6.527 1.456 1.00 0.23 H new ATOM 0 HB2 MET B 81 -1.447 -8.675 0.219 1.00 0.26 H new ATOM 0 HB3 MET B 81 0.304 -8.736 0.157 1.00 0.26 H new ATOM 0 HG2 MET B 81 -1.350 -8.552 2.728 1.00 0.32 H new ATOM 0 HG3 MET B 81 -0.616 -10.019 2.113 1.00 0.32 H new ATOM 0 HE1 MET B 81 1.962 -9.737 4.793 1.00 1.83 H new ATOM 0 HE2 MET B 81 0.183 -9.743 4.810 1.00 1.83 H new ATOM 0 HE3 MET B 81 1.066 -10.785 3.668 1.00 1.83 H new ATOM 986 N ALA B 82 -1.275 -6.311 -1.424 1.00 0.25 N ATOM 987 CA ALA B 82 -1.138 -5.787 -2.809 1.00 0.27 C ATOM 988 C ALA B 82 -0.706 -4.317 -2.768 1.00 0.26 C ATOM 989 O ALA B 82 0.199 -3.918 -3.475 1.00 0.27 O ATOM 990 CB ALA B 82 -2.468 -5.935 -3.561 1.00 0.31 C ATOM 0 H ALA B 82 -2.192 -6.694 -1.196 1.00 0.25 H new ATOM 0 HA ALA B 82 -0.376 -6.361 -3.336 1.00 0.27 H new ATOM 0 HB1 ALA B 82 -2.358 -5.549 -4.574 1.00 0.31 H new ATOM 0 HB2 ALA B 82 -2.747 -6.988 -3.602 1.00 0.31 H new ATOM 0 HB3 ALA B 82 -3.244 -5.374 -3.041 1.00 0.31 H new ATOM 996 N GLY B 83 -1.328 -3.500 -1.953 1.00 0.25 N ATOM 997 CA GLY B 83 -0.908 -2.073 -1.905 1.00 0.26 C ATOM 998 C GLY B 83 0.576 -2.014 -1.559 1.00 0.24 C ATOM 999 O GLY B 83 1.348 -1.328 -2.199 1.00 0.24 O ATOM 0 H GLY B 83 -2.094 -3.757 -1.331 1.00 0.25 H new ATOM 0 HA2 GLY B 83 -1.092 -1.592 -2.866 1.00 0.26 H new ATOM 0 HA3 GLY B 83 -1.492 -1.532 -1.161 1.00 0.26 H new ATOM 1003 N VAL B 84 0.987 -2.745 -0.557 1.00 0.22 N ATOM 1004 CA VAL B 84 2.429 -2.741 -0.185 1.00 0.21 C ATOM 1005 C VAL B 84 3.263 -3.171 -1.396 1.00 0.21 C ATOM 1006 O VAL B 84 4.250 -2.548 -1.735 1.00 0.21 O ATOM 1007 CB VAL B 84 2.662 -3.718 0.970 1.00 0.23 C ATOM 1008 CG1 VAL B 84 4.164 -3.951 1.148 1.00 0.28 C ATOM 1009 CG2 VAL B 84 2.082 -3.130 2.258 1.00 0.31 C ATOM 0 H VAL B 84 0.390 -3.341 0.016 1.00 0.22 H new ATOM 0 HA VAL B 84 2.724 -1.739 0.126 1.00 0.21 H new ATOM 0 HB VAL B 84 2.172 -4.666 0.748 1.00 0.23 H new ATOM 0 HG11 VAL B 84 4.329 -4.647 1.971 1.00 0.28 H new ATOM 0 HG12 VAL B 84 4.579 -4.369 0.231 1.00 0.28 H new ATOM 0 HG13 VAL B 84 4.655 -3.004 1.370 1.00 0.28 H new ATOM 0 HG21 VAL B 84 2.247 -3.825 3.082 1.00 0.31 H new ATOM 0 HG22 VAL B 84 2.573 -2.182 2.479 1.00 0.31 H new ATOM 0 HG23 VAL B 84 1.012 -2.964 2.133 1.00 0.31 H new ATOM 1019 N ILE B 85 2.873 -4.234 -2.052 1.00 0.23 N ATOM 1020 CA ILE B 85 3.642 -4.704 -3.239 1.00 0.25 C ATOM 1021 C ILE B 85 3.728 -3.585 -4.281 1.00 0.26 C ATOM 1022 O ILE B 85 4.785 -3.303 -4.809 1.00 0.26 O ATOM 1023 CB ILE B 85 2.941 -5.918 -3.852 1.00 0.30 C ATOM 1024 CG1 ILE B 85 2.902 -7.054 -2.827 1.00 0.32 C ATOM 1025 CG2 ILE B 85 3.708 -6.378 -5.092 1.00 0.40 C ATOM 1026 CD1 ILE B 85 1.736 -7.991 -3.146 1.00 1.06 C ATOM 0 H ILE B 85 2.055 -4.796 -1.815 1.00 0.23 H new ATOM 0 HA ILE B 85 4.649 -4.981 -2.927 1.00 0.25 H new ATOM 0 HB ILE B 85 1.924 -5.646 -4.134 1.00 0.30 H new ATOM 0 HG12 ILE B 85 3.841 -7.606 -2.845 1.00 0.32 H new ATOM 0 HG13 ILE B 85 2.791 -6.647 -1.822 1.00 0.32 H new ATOM 0 HG21 ILE B 85 3.209 -7.243 -5.529 1.00 0.40 H new ATOM 0 HG22 ILE B 85 3.738 -5.569 -5.822 1.00 0.40 H new ATOM 0 HG23 ILE B 85 4.725 -6.650 -4.810 1.00 0.40 H new ATOM 0 HD11 ILE B 85 1.709 -8.800 -2.416 1.00 1.06 H new ATOM 0 HD12 ILE B 85 0.800 -7.434 -3.106 1.00 1.06 H new ATOM 0 HD13 ILE B 85 1.867 -8.408 -4.144 1.00 1.06 H new ATOM 1038 N GLY B 86 2.629 -2.945 -4.583 1.00 0.27 N ATOM 1039 CA GLY B 86 2.669 -1.849 -5.591 1.00 0.30 C ATOM 1040 C GLY B 86 3.677 -0.792 -5.145 1.00 0.27 C ATOM 1041 O GLY B 86 4.511 -0.352 -5.911 1.00 0.29 O ATOM 0 H GLY B 86 1.712 -3.133 -4.178 1.00 0.27 H new ATOM 0 HA2 GLY B 86 2.949 -2.246 -6.567 1.00 0.30 H new ATOM 0 HA3 GLY B 86 1.680 -1.403 -5.700 1.00 0.30 H new ATOM 1045 N THR B 87 3.615 -0.390 -3.905 1.00 0.24 N ATOM 1046 CA THR B 87 4.579 0.630 -3.408 1.00 0.24 C ATOM 1047 C THR B 87 6.004 0.116 -3.621 1.00 0.24 C ATOM 1048 O THR B 87 6.863 0.819 -4.114 1.00 0.28 O ATOM 1049 CB THR B 87 4.340 0.873 -1.916 1.00 0.25 C ATOM 1050 OG1 THR B 87 2.990 1.270 -1.714 1.00 0.32 O ATOM 1051 CG2 THR B 87 5.278 1.974 -1.420 1.00 0.28 C ATOM 0 H THR B 87 2.940 -0.723 -3.217 1.00 0.24 H new ATOM 0 HA THR B 87 4.440 1.564 -3.952 1.00 0.24 H new ATOM 0 HB THR B 87 4.536 -0.044 -1.361 1.00 0.25 H new ATOM 0 HG1 THR B 87 2.406 0.485 -1.772 1.00 0.32 H new ATOM 0 HG21 THR B 87 5.107 2.146 -0.357 1.00 0.28 H new ATOM 0 HG22 THR B 87 6.313 1.668 -1.576 1.00 0.28 H new ATOM 0 HG23 THR B 87 5.084 2.893 -1.972 1.00 0.28 H new ATOM 1059 N ILE B 88 6.256 -1.110 -3.251 1.00 0.23 N ATOM 1060 CA ILE B 88 7.621 -1.679 -3.430 1.00 0.29 C ATOM 1061 C ILE B 88 8.025 -1.596 -4.903 1.00 0.33 C ATOM 1062 O ILE B 88 9.119 -1.183 -5.234 1.00 0.40 O ATOM 1063 CB ILE B 88 7.627 -3.142 -2.985 1.00 0.33 C ATOM 1064 CG1 ILE B 88 7.405 -3.216 -1.472 1.00 0.34 C ATOM 1065 CG2 ILE B 88 8.975 -3.776 -3.333 1.00 0.40 C ATOM 1066 CD1 ILE B 88 7.433 -4.679 -1.024 1.00 0.41 C ATOM 0 H ILE B 88 5.574 -1.743 -2.832 1.00 0.23 H new ATOM 0 HA ILE B 88 8.329 -1.110 -2.827 1.00 0.29 H new ATOM 0 HB ILE B 88 6.829 -3.680 -3.497 1.00 0.33 H new ATOM 0 HG12 ILE B 88 8.178 -2.650 -0.952 1.00 0.34 H new ATOM 0 HG13 ILE B 88 6.449 -2.763 -1.211 1.00 0.34 H new ATOM 0 HG21 ILE B 88 8.979 -4.819 -3.016 1.00 0.40 H new ATOM 0 HG22 ILE B 88 9.134 -3.724 -4.410 1.00 0.40 H new ATOM 0 HG23 ILE B 88 9.773 -3.238 -2.821 1.00 0.40 H new ATOM 0 HD11 ILE B 88 7.275 -4.733 0.053 1.00 0.41 H new ATOM 0 HD12 ILE B 88 6.644 -5.231 -1.534 1.00 0.41 H new ATOM 0 HD13 ILE B 88 8.400 -5.117 -1.271 1.00 0.41 H new ATOM 1078 N LEU B 89 7.156 -1.994 -5.791 1.00 0.33 N ATOM 1079 CA LEU B 89 7.503 -1.942 -7.237 1.00 0.41 C ATOM 1080 C LEU B 89 7.883 -0.502 -7.613 1.00 0.44 C ATOM 1081 O LEU B 89 8.888 -0.268 -8.254 1.00 0.51 O ATOM 1082 CB LEU B 89 6.299 -2.456 -8.065 1.00 0.44 C ATOM 1083 CG LEU B 89 5.722 -1.364 -8.981 1.00 0.76 C ATOM 1084 CD1 LEU B 89 6.718 -1.051 -10.099 1.00 1.14 C ATOM 1085 CD2 LEU B 89 4.412 -1.862 -9.597 1.00 1.06 C ATOM 0 H LEU B 89 6.225 -2.351 -5.578 1.00 0.33 H new ATOM 0 HA LEU B 89 8.359 -2.582 -7.453 1.00 0.41 H new ATOM 0 HB2 LEU B 89 6.612 -3.308 -8.669 1.00 0.44 H new ATOM 0 HB3 LEU B 89 5.520 -2.812 -7.390 1.00 0.44 H new ATOM 0 HG LEU B 89 5.537 -0.462 -8.398 1.00 0.76 H new ATOM 0 HD11 LEU B 89 6.307 -0.277 -10.747 1.00 1.14 H new ATOM 0 HD12 LEU B 89 7.654 -0.701 -9.665 1.00 1.14 H new ATOM 0 HD13 LEU B 89 6.904 -1.952 -10.684 1.00 1.14 H new ATOM 0 HD21 LEU B 89 3.999 -1.091 -10.247 1.00 1.06 H new ATOM 0 HD22 LEU B 89 4.603 -2.763 -10.179 1.00 1.06 H new ATOM 0 HD23 LEU B 89 3.699 -2.087 -8.804 1.00 1.06 H new ATOM 1097 N LEU B 90 7.099 0.463 -7.214 1.00 0.40 N ATOM 1098 CA LEU B 90 7.447 1.874 -7.554 1.00 0.47 C ATOM 1099 C LEU B 90 8.840 2.186 -7.005 1.00 0.51 C ATOM 1100 O LEU B 90 9.687 2.720 -7.695 1.00 0.60 O ATOM 1101 CB LEU B 90 6.428 2.838 -6.934 1.00 0.47 C ATOM 1102 CG LEU B 90 5.551 3.432 -8.038 1.00 1.14 C ATOM 1103 CD1 LEU B 90 6.416 4.256 -8.992 1.00 2.02 C ATOM 1104 CD2 LEU B 90 4.873 2.301 -8.815 1.00 1.67 C ATOM 0 H LEU B 90 6.243 0.339 -6.674 1.00 0.40 H new ATOM 0 HA LEU B 90 7.433 1.997 -8.637 1.00 0.47 H new ATOM 0 HB2 LEU B 90 5.809 2.312 -6.207 1.00 0.47 H new ATOM 0 HB3 LEU B 90 6.944 3.634 -6.397 1.00 0.47 H new ATOM 0 HG LEU B 90 4.792 4.074 -7.591 1.00 1.14 H new ATOM 0 HD11 LEU B 90 5.790 4.678 -9.778 1.00 2.02 H new ATOM 0 HD12 LEU B 90 6.899 5.062 -8.440 1.00 2.02 H new ATOM 0 HD13 LEU B 90 7.176 3.615 -9.439 1.00 2.02 H new ATOM 0 HD21 LEU B 90 4.248 2.724 -9.602 1.00 1.67 H new ATOM 0 HD22 LEU B 90 5.633 1.659 -9.261 1.00 1.67 H new ATOM 0 HD23 LEU B 90 4.254 1.713 -8.137 1.00 1.67 H new