USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 372 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 Set 1.1: A 96 CYS SG : rot 149:sc= -1.24 USER MOD Set 1.2: A 98 HIS :FLIP no HE2:sc= -0.95 F(o=-5.4!,f=-4) USER MOD Set 1.3: A 115 CYS SG : rot 56:sc= -0.0237 USER MOD Set 1.4: A 118 CYS SG : rot -56:sc= -1.82 USER MOD Set 2.1: A 78 CYS SG : rot 100:sc= 0.398 USER MOD Set 2.2: A 81 CYS SG : rot -64:sc= -1.2 USER MOD Set 2.3: A 101 HIS : no HE2:sc= -1.98 K(o=-4.1,f=-6.2) USER MOD Set 2.4: A 104 CYS SG : rot -174:sc= -1.34 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 CYS SG : rot 180:sc= 0 USER MOD Single : A 97 LYS NZ :NH3+ -152:sc= -0.164 (180deg=-0.724) USER MOD Single : A 103 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 107 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 LYS NZ :NH3+ -164:sc= -0.0251 (180deg=-0.205) USER MOD Single : A 119 ASN : amide:sc= -0.127 K(o=-0.13,f=-1.1!) USER MOD Single : A 120 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -10.557 -1.272 -0.992 1.00 0.00 N ATOM 226 CA LEU A 77 -10.045 -0.930 0.330 1.00 0.00 C ATOM 227 C LEU A 77 -8.626 -1.459 0.519 1.00 0.00 C ATOM 228 O LEU A 77 -8.275 -2.521 0.004 1.00 0.00 O ATOM 229 CB LEU A 77 -10.961 -1.497 1.416 1.00 0.00 C ATOM 230 CG LEU A 77 -12.446 -1.588 1.061 1.00 0.00 C ATOM 231 CD1 LEU A 77 -12.894 -0.338 0.320 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.720 -2.831 0.228 1.00 0.00 C ATOM 0 HA LEU A 77 -10.022 0.157 0.413 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.608 -2.495 1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.858 -0.880 2.309 1.00 0.00 H new ATOM 0 HG LEU A 77 -13.018 -1.662 1.986 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -13.953 -0.420 0.075 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -12.734 0.536 0.951 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -12.317 -0.233 -0.598 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -13.781 -2.879 -0.015 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -12.138 -2.787 -0.693 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -12.437 -3.718 0.794 1.00 0.00 H new ATOM 244 N CYS A 78 -7.816 -0.712 1.261 1.00 0.00 N ATOM 245 CA CYS A 78 -6.436 -1.106 1.519 1.00 0.00 C ATOM 246 C CYS A 78 -6.352 -2.584 1.887 1.00 0.00 C ATOM 247 O CYS A 78 -7.362 -3.217 2.194 1.00 0.00 O ATOM 248 CB CYS A 78 -5.843 -0.255 2.645 1.00 0.00 C ATOM 249 SG CYS A 78 -4.038 -0.419 2.829 1.00 0.00 S ATOM 0 H CYS A 78 -8.091 0.169 1.694 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.861 -0.943 0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -6.085 0.792 2.461 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.320 -0.532 3.585 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.450 0.591 2.259 1.00 0.00 H new ATOM 254 N ALA A 79 -5.140 -3.129 1.853 1.00 0.00 N ATOM 255 CA ALA A 79 -4.923 -4.531 2.184 1.00 0.00 C ATOM 256 C ALA A 79 -4.253 -4.677 3.546 1.00 0.00 C ATOM 257 O ALA A 79 -4.407 -5.695 4.220 1.00 0.00 O ATOM 258 CB ALA A 79 -4.085 -5.205 1.107 1.00 0.00 C ATOM 0 H ALA A 79 -4.293 -2.620 1.599 1.00 0.00 H new ATOM 0 HA ALA A 79 -5.895 -5.021 2.232 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -3.931 -6.252 1.368 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -4.603 -5.142 0.150 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.120 -4.704 1.031 1.00 0.00 H new ATOM 264 N VAL A 80 -3.507 -3.651 3.946 1.00 0.00 N ATOM 265 CA VAL A 80 -2.813 -3.665 5.228 1.00 0.00 C ATOM 266 C VAL A 80 -3.733 -3.210 6.356 1.00 0.00 C ATOM 267 O VAL A 80 -3.977 -3.949 7.310 1.00 0.00 O ATOM 268 CB VAL A 80 -1.566 -2.761 5.201 1.00 0.00 C ATOM 269 CG1 VAL A 80 -0.967 -2.636 6.594 1.00 0.00 C ATOM 270 CG2 VAL A 80 -0.540 -3.300 4.217 1.00 0.00 C ATOM 0 H VAL A 80 -3.368 -2.800 3.400 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.503 -4.694 5.409 1.00 0.00 H new ATOM 0 HB VAL A 80 -1.866 -1.767 4.870 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -0.087 -1.994 6.555 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.704 -2.201 7.269 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.680 -3.623 6.957 1.00 0.00 H new ATOM 0 HG21 VAL A 80 0.335 -2.649 4.210 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.242 -4.305 4.516 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -0.976 -3.332 3.218 1.00 0.00 H new ATOM 280 N CYS A 81 -4.242 -1.987 6.240 1.00 0.00 N ATOM 281 CA CYS A 81 -5.136 -1.432 7.248 1.00 0.00 C ATOM 282 C CYS A 81 -6.589 -1.778 6.937 1.00 0.00 C ATOM 283 O CYS A 81 -7.436 -1.809 7.831 1.00 0.00 O ATOM 284 CB CYS A 81 -4.967 0.087 7.328 1.00 0.00 C ATOM 285 SG CYS A 81 -5.637 0.986 5.893 1.00 0.00 S ATOM 0 H CYS A 81 -4.050 -1.362 5.457 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.875 -1.871 8.211 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.457 0.449 8.232 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -3.907 0.319 7.426 1.00 0.00 H new ATOM 0 HG CYS A 81 -4.968 0.661 4.827 1.00 0.00 H new ATOM 290 N LEU A 82 -6.870 -2.036 5.665 1.00 0.00 N ATOM 291 CA LEU A 82 -8.221 -2.380 5.235 1.00 0.00 C ATOM 292 C LEU A 82 -9.183 -1.223 5.483 1.00 0.00 C ATOM 293 O LEU A 82 -10.227 -1.396 6.111 1.00 0.00 O ATOM 294 CB LEU A 82 -8.708 -3.630 5.969 1.00 0.00 C ATOM 295 CG LEU A 82 -7.892 -4.903 5.743 1.00 0.00 C ATOM 296 CD1 LEU A 82 -8.165 -5.916 6.844 1.00 0.00 C ATOM 297 CD2 LEU A 82 -8.203 -5.501 4.378 1.00 0.00 C ATOM 0 H LEU A 82 -6.181 -2.014 4.913 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.194 -2.582 4.164 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -8.722 -3.417 7.038 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -9.738 -3.825 5.669 1.00 0.00 H new ATOM 0 HG LEU A 82 -6.834 -4.642 5.772 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -7.575 -6.815 6.666 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -7.891 -5.488 7.808 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.224 -6.172 6.848 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -7.613 -6.406 4.234 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.264 -5.746 4.321 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -7.955 -4.779 3.600 1.00 0.00 H new ATOM 309 N GLU A 83 -8.824 -0.044 4.984 1.00 0.00 N ATOM 310 CA GLU A 83 -9.657 1.141 5.151 1.00 0.00 C ATOM 311 C GLU A 83 -9.812 1.888 3.830 1.00 0.00 C ATOM 312 O GLU A 83 -8.843 2.081 3.096 1.00 0.00 O ATOM 313 CB GLU A 83 -9.055 2.070 6.207 1.00 0.00 C ATOM 314 CG GLU A 83 -9.299 1.609 7.634 1.00 0.00 C ATOM 315 CD GLU A 83 -9.313 2.757 8.624 1.00 0.00 C ATOM 316 OE1 GLU A 83 -10.393 3.347 8.835 1.00 0.00 O ATOM 317 OE2 GLU A 83 -8.242 3.066 9.188 1.00 0.00 O ATOM 0 H GLU A 83 -7.963 0.116 4.461 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.643 0.816 5.483 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -7.981 2.150 6.039 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.473 3.069 6.080 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -10.251 1.080 7.683 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -8.524 0.898 7.919 1.00 0.00 H new ATOM 324 N ASP A 84 -11.038 2.304 3.532 1.00 0.00 N ATOM 325 CA ASP A 84 -11.322 3.030 2.300 1.00 0.00 C ATOM 326 C ASP A 84 -10.188 3.994 1.964 1.00 0.00 C ATOM 327 O ASP A 84 -9.783 4.806 2.796 1.00 0.00 O ATOM 328 CB ASP A 84 -12.639 3.796 2.426 1.00 0.00 C ATOM 329 CG ASP A 84 -13.773 2.921 2.923 1.00 0.00 C ATOM 330 OD1 ASP A 84 -13.997 1.845 2.329 1.00 0.00 O ATOM 331 OD2 ASP A 84 -14.436 3.312 3.906 1.00 0.00 O ATOM 0 H ASP A 84 -11.852 2.151 4.128 1.00 0.00 H new ATOM 0 HA ASP A 84 -11.409 2.304 1.491 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -12.504 4.634 3.110 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -12.906 4.216 1.456 1.00 0.00 H new ATOM 336 N PHE A 85 -9.679 3.898 0.740 1.00 0.00 N ATOM 337 CA PHE A 85 -8.591 4.760 0.295 1.00 0.00 C ATOM 338 C PHE A 85 -9.083 6.186 0.071 1.00 0.00 C ATOM 339 O PHE A 85 -10.222 6.404 -0.343 1.00 0.00 O ATOM 340 CB PHE A 85 -7.973 4.213 -0.994 1.00 0.00 C ATOM 341 CG PHE A 85 -6.970 3.119 -0.761 1.00 0.00 C ATOM 342 CD1 PHE A 85 -5.911 3.307 0.112 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.087 1.903 -1.415 1.00 0.00 C ATOM 344 CE1 PHE A 85 -4.986 2.303 0.329 1.00 0.00 C ATOM 345 CE2 PHE A 85 -6.166 0.895 -1.202 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.113 1.096 -0.330 1.00 0.00 C ATOM 0 H PHE A 85 -10.003 3.232 0.039 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.831 4.776 1.076 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -8.768 3.835 -1.637 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -7.490 5.029 -1.531 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -5.807 4.249 0.629 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -7.907 1.741 -2.099 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -4.165 2.462 1.013 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -6.269 -0.049 -1.717 1.00 0.00 H new ATOM 0 HZ PHE A 85 -4.391 0.311 -0.164 1.00 0.00 H new ATOM 356 N LYS A 86 -8.217 7.155 0.347 1.00 0.00 N ATOM 357 CA LYS A 86 -8.562 8.562 0.176 1.00 0.00 C ATOM 358 C LYS A 86 -7.442 9.313 -0.537 1.00 0.00 C ATOM 359 O LYS A 86 -6.257 9.034 -0.349 1.00 0.00 O ATOM 360 CB LYS A 86 -8.841 9.209 1.534 1.00 0.00 C ATOM 361 CG LYS A 86 -9.950 8.528 2.316 1.00 0.00 C ATOM 362 CD LYS A 86 -10.348 9.336 3.539 1.00 0.00 C ATOM 363 CE LYS A 86 -10.874 8.442 4.652 1.00 0.00 C ATOM 364 NZ LYS A 86 -12.265 7.983 4.384 1.00 0.00 N ATOM 0 H LYS A 86 -7.270 6.992 0.690 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.461 8.618 -0.437 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -7.927 9.195 2.128 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -9.105 10.255 1.381 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -10.818 8.390 1.672 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -9.622 7.536 2.626 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -9.487 9.899 3.900 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -11.112 10.063 3.263 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -10.221 7.576 4.762 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -10.846 8.984 5.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -12.587 7.377 5.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -12.893 8.808 4.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -12.287 7.444 3.495 1.00 0.00 H new ATOM 378 N PRO A 87 -7.822 10.290 -1.373 1.00 0.00 N ATOM 379 CA PRO A 87 -6.864 11.103 -2.128 1.00 0.00 C ATOM 380 C PRO A 87 -6.070 12.046 -1.231 1.00 0.00 C ATOM 381 O PRO A 87 -4.879 12.270 -1.451 1.00 0.00 O ATOM 382 CB PRO A 87 -7.753 11.899 -3.087 1.00 0.00 C ATOM 383 CG PRO A 87 -9.078 11.965 -2.408 1.00 0.00 C ATOM 384 CD PRO A 87 -9.216 10.677 -1.645 1.00 0.00 C ATOM 0 HA PRO A 87 -6.115 10.490 -2.629 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -7.350 12.896 -3.266 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -7.829 11.407 -4.057 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.131 12.823 -1.738 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -9.883 12.077 -3.134 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -9.782 10.815 -0.724 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -9.737 9.918 -2.229 1.00 0.00 H new ATOM 392 N ARG A 88 -6.735 12.595 -0.220 1.00 0.00 N ATOM 393 CA ARG A 88 -6.091 13.514 0.709 1.00 0.00 C ATOM 394 C ARG A 88 -4.758 12.951 1.195 1.00 0.00 C ATOM 395 O ARG A 88 -3.781 13.684 1.345 1.00 0.00 O ATOM 396 CB ARG A 88 -7.006 13.790 1.904 1.00 0.00 C ATOM 397 CG ARG A 88 -8.176 14.703 1.576 1.00 0.00 C ATOM 398 CD ARG A 88 -8.782 15.305 2.835 1.00 0.00 C ATOM 399 NE ARG A 88 -9.792 14.432 3.427 1.00 0.00 N ATOM 400 CZ ARG A 88 -10.545 14.779 4.465 1.00 0.00 C ATOM 401 NH1 ARG A 88 -10.403 15.974 5.022 1.00 0.00 N ATOM 402 NH2 ARG A 88 -11.443 13.929 4.947 1.00 0.00 N ATOM 0 H ARG A 88 -7.720 12.419 -0.024 1.00 0.00 H new ATOM 0 HA ARG A 88 -5.901 14.449 0.182 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -7.390 12.843 2.283 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -6.419 14.239 2.705 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -7.841 15.502 0.914 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -8.938 14.140 1.037 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -7.993 15.493 3.563 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -9.231 16.269 2.596 1.00 0.00 H new ATOM 0 HE ARG A 88 -9.927 13.506 3.022 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -9.714 16.630 4.654 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -10.983 16.237 5.819 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -11.555 13.009 4.520 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -12.021 14.195 5.744 1.00 0.00 H new ATOM 416 N ASP A 89 -4.728 11.646 1.439 1.00 0.00 N ATOM 417 CA ASP A 89 -3.516 10.983 1.907 1.00 0.00 C ATOM 418 C ASP A 89 -2.706 10.439 0.734 1.00 0.00 C ATOM 419 O ASP A 89 -3.246 9.770 -0.146 1.00 0.00 O ATOM 420 CB ASP A 89 -3.869 9.849 2.870 1.00 0.00 C ATOM 421 CG ASP A 89 -2.682 9.408 3.705 1.00 0.00 C ATOM 422 OD1 ASP A 89 -1.934 8.518 3.249 1.00 0.00 O ATOM 423 OD2 ASP A 89 -2.502 9.952 4.815 1.00 0.00 O ATOM 0 H ASP A 89 -5.529 11.026 1.321 1.00 0.00 H new ATOM 0 HA ASP A 89 -2.909 11.719 2.433 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -4.673 10.174 3.530 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -4.246 8.998 2.302 1.00 0.00 H new ATOM 428 N GLU A 90 -1.410 10.732 0.730 1.00 0.00 N ATOM 429 CA GLU A 90 -0.527 10.273 -0.336 1.00 0.00 C ATOM 430 C GLU A 90 -0.549 8.751 -0.443 1.00 0.00 C ATOM 431 O GLU A 90 -0.281 8.045 0.530 1.00 0.00 O ATOM 432 CB GLU A 90 0.903 10.757 -0.088 1.00 0.00 C ATOM 433 CG GLU A 90 1.407 10.475 1.317 1.00 0.00 C ATOM 434 CD GLU A 90 2.920 10.505 1.412 1.00 0.00 C ATOM 435 OE1 GLU A 90 3.583 10.255 0.384 1.00 0.00 O ATOM 436 OE2 GLU A 90 3.440 10.778 2.514 1.00 0.00 O ATOM 0 H GLU A 90 -0.948 11.285 1.452 1.00 0.00 H new ATOM 0 HA GLU A 90 -0.887 10.691 -1.276 1.00 0.00 H new ATOM 0 HB2 GLU A 90 1.569 10.279 -0.806 1.00 0.00 H new ATOM 0 HB3 GLU A 90 0.952 11.830 -0.274 1.00 0.00 H new ATOM 0 HG2 GLU A 90 0.989 11.212 2.003 1.00 0.00 H new ATOM 0 HG3 GLU A 90 1.046 9.498 1.639 1.00 0.00 H new ATOM 443 N LEU A 91 -0.870 8.252 -1.631 1.00 0.00 N ATOM 444 CA LEU A 91 -0.928 6.813 -1.867 1.00 0.00 C ATOM 445 C LEU A 91 0.180 6.372 -2.818 1.00 0.00 C ATOM 446 O LEU A 91 0.734 7.183 -3.560 1.00 0.00 O ATOM 447 CB LEU A 91 -2.292 6.425 -2.440 1.00 0.00 C ATOM 448 CG LEU A 91 -3.512 6.932 -1.670 1.00 0.00 C ATOM 449 CD1 LEU A 91 -4.766 6.822 -2.524 1.00 0.00 C ATOM 450 CD2 LEU A 91 -3.681 6.159 -0.369 1.00 0.00 C ATOM 0 H LEU A 91 -1.094 8.822 -2.446 1.00 0.00 H new ATOM 0 HA LEU A 91 -0.785 6.307 -0.912 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -2.353 6.796 -3.463 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -2.346 5.338 -2.492 1.00 0.00 H new ATOM 0 HG LEU A 91 -3.353 7.983 -1.427 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -5.624 7.187 -1.959 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -4.645 7.420 -3.427 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -4.929 5.780 -2.798 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -4.554 6.533 0.166 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -3.817 5.100 -0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -2.793 6.289 0.250 1.00 0.00 H new ATOM 462 N GLY A 92 0.496 5.081 -2.793 1.00 0.00 N ATOM 463 CA GLY A 92 1.534 4.554 -3.659 1.00 0.00 C ATOM 464 C GLY A 92 1.065 3.362 -4.468 1.00 0.00 C ATOM 465 O GLY A 92 0.887 2.269 -3.929 1.00 0.00 O ATOM 0 H GLY A 92 0.051 4.390 -2.188 1.00 0.00 H new ATOM 0 HA2 GLY A 92 1.871 5.339 -4.336 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.394 4.264 -3.055 1.00 0.00 H new ATOM 469 N ILE A 93 0.862 3.572 -5.764 1.00 0.00 N ATOM 470 CA ILE A 93 0.409 2.505 -6.649 1.00 0.00 C ATOM 471 C ILE A 93 1.584 1.674 -7.153 1.00 0.00 C ATOM 472 O ILE A 93 2.501 2.198 -7.786 1.00 0.00 O ATOM 473 CB ILE A 93 -0.366 3.065 -7.856 1.00 0.00 C ATOM 474 CG1 ILE A 93 -1.634 3.781 -7.388 1.00 0.00 C ATOM 475 CG2 ILE A 93 -0.710 1.948 -8.829 1.00 0.00 C ATOM 476 CD1 ILE A 93 -2.149 4.805 -8.375 1.00 0.00 C ATOM 0 H ILE A 93 1.004 4.471 -6.225 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.257 1.871 -6.064 1.00 0.00 H new ATOM 0 HB ILE A 93 0.267 3.787 -8.372 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -2.413 3.041 -7.205 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -1.433 4.274 -6.437 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -1.258 2.360 -9.677 1.00 0.00 H new ATOM 0 HG22 ILE A 93 0.208 1.479 -9.183 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -1.327 1.204 -8.325 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -3.050 5.273 -7.977 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -1.387 5.567 -8.540 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -2.382 4.314 -9.320 1.00 0.00 H new ATOM 488 N CYS A 94 1.548 0.376 -6.871 1.00 0.00 N ATOM 489 CA CYS A 94 2.609 -0.529 -7.297 1.00 0.00 C ATOM 490 C CYS A 94 2.377 -1.003 -8.728 1.00 0.00 C ATOM 491 O CYS A 94 1.272 -0.920 -9.264 1.00 0.00 O ATOM 492 CB CYS A 94 2.692 -1.731 -6.355 1.00 0.00 C ATOM 493 SG CYS A 94 3.819 -1.499 -4.960 1.00 0.00 S ATOM 0 H CYS A 94 0.795 -0.073 -6.349 1.00 0.00 H new ATOM 0 HA CYS A 94 3.553 0.015 -7.263 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.695 -1.947 -5.971 1.00 0.00 H new ATOM 0 HB3 CYS A 94 3.011 -2.604 -6.924 1.00 0.00 H new ATOM 0 HG CYS A 94 3.819 -2.568 -4.220 1.00 0.00 H new ATOM 499 N PRO A 95 3.443 -1.513 -9.363 1.00 0.00 N ATOM 500 CA PRO A 95 3.380 -2.010 -10.741 1.00 0.00 C ATOM 501 C PRO A 95 2.573 -3.298 -10.856 1.00 0.00 C ATOM 502 O PRO A 95 2.459 -3.877 -11.937 1.00 0.00 O ATOM 503 CB PRO A 95 4.848 -2.265 -11.093 1.00 0.00 C ATOM 504 CG PRO A 95 5.516 -2.504 -9.782 1.00 0.00 C ATOM 505 CD PRO A 95 4.791 -1.643 -8.785 1.00 0.00 C ATOM 0 HA PRO A 95 2.884 -1.304 -11.407 1.00 0.00 H new ATOM 0 HB2 PRO A 95 4.953 -3.126 -11.754 1.00 0.00 H new ATOM 0 HB3 PRO A 95 5.285 -1.411 -11.610 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.461 -3.556 -9.502 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.573 -2.241 -9.829 1.00 0.00 H new ATOM 0 HD2 PRO A 95 4.762 -2.107 -7.799 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.273 -0.672 -8.667 1.00 0.00 H new ATOM 513 N CYS A 96 2.014 -3.743 -9.736 1.00 0.00 N ATOM 514 CA CYS A 96 1.217 -4.964 -9.710 1.00 0.00 C ATOM 515 C CYS A 96 -0.273 -4.639 -9.656 1.00 0.00 C ATOM 516 O CYS A 96 -1.074 -5.426 -9.151 1.00 0.00 O ATOM 517 CB CYS A 96 1.606 -5.827 -8.509 1.00 0.00 C ATOM 518 SG CYS A 96 1.433 -4.986 -6.902 1.00 0.00 S ATOM 0 H CYS A 96 2.098 -3.276 -8.833 1.00 0.00 H new ATOM 0 HA CYS A 96 1.417 -5.519 -10.627 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.988 -6.725 -8.505 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.640 -6.151 -8.628 1.00 0.00 H new ATOM 0 HG CYS A 96 1.137 -5.859 -5.985 1.00 0.00 H new ATOM 523 N LYS A 97 -0.639 -3.474 -10.180 1.00 0.00 N ATOM 524 CA LYS A 97 -2.032 -3.044 -10.194 1.00 0.00 C ATOM 525 C LYS A 97 -2.626 -3.080 -8.790 1.00 0.00 C ATOM 526 O LYS A 97 -3.762 -3.515 -8.596 1.00 0.00 O ATOM 527 CB LYS A 97 -2.852 -3.934 -11.130 1.00 0.00 C ATOM 528 CG LYS A 97 -2.404 -3.870 -12.579 1.00 0.00 C ATOM 529 CD LYS A 97 -1.346 -4.917 -12.883 1.00 0.00 C ATOM 530 CE LYS A 97 -1.359 -5.312 -14.352 1.00 0.00 C ATOM 531 NZ LYS A 97 -2.652 -5.936 -14.748 1.00 0.00 N ATOM 0 H LYS A 97 0.011 -2.810 -10.601 1.00 0.00 H new ATOM 0 HA LYS A 97 -2.066 -2.017 -10.557 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -2.788 -4.966 -10.784 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.900 -3.642 -11.070 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -3.263 -4.019 -13.233 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -2.008 -2.878 -12.795 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -0.362 -4.529 -12.618 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -1.518 -5.799 -12.266 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -1.178 -4.430 -14.967 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -0.544 -6.009 -14.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -2.493 -6.593 -15.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -3.048 -6.457 -13.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -3.319 -5.195 -15.043 1.00 0.00 H new ATOM 545 N HIS A 98 -1.852 -2.619 -7.812 1.00 0.00 N ATOM 546 CA HIS A 98 -2.304 -2.596 -6.426 1.00 0.00 C ATOM 547 C HIS A 98 -1.853 -1.316 -5.728 1.00 0.00 C ATOM 548 O HIS A 98 -0.674 -0.964 -5.758 1.00 0.00 O ATOM 549 CB HIS A 98 -1.770 -3.816 -5.674 1.00 0.00 C ATOM 550 CG HIS A 98 -2.478 -5.089 -6.019 1.00 0.00 C ATOM 551 ND1 HIS A 98 -3.797 -5.360 -6.153 1.00 0.00 N flip ATOM 552 CD2 HIS A 98 -1.818 -6.274 -6.268 1.00 0.00 C flip ATOM 553 CE1 HIS A 98 -3.909 -6.690 -6.480 1.00 0.00 C flip ATOM 554 NE2 HIS A 98 -2.700 -7.218 -6.543 1.00 0.00 N flip ATOM 0 H HIS A 98 -0.909 -2.257 -7.954 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.394 -2.625 -6.424 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.708 -3.930 -5.891 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.859 -3.639 -4.602 1.00 0.00 H new ATOM 0 HD1 HIS A 98 -4.565 -4.700 -6.033 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -0.747 -6.409 -6.242 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -4.835 -7.218 -6.657 1.00 0.00 H new ATOM 562 N ALA A 99 -2.800 -0.625 -5.102 1.00 0.00 N ATOM 563 CA ALA A 99 -2.500 0.615 -4.396 1.00 0.00 C ATOM 564 C ALA A 99 -2.485 0.398 -2.887 1.00 0.00 C ATOM 565 O ALA A 99 -3.267 -0.390 -2.355 1.00 0.00 O ATOM 566 CB ALA A 99 -3.510 1.691 -4.767 1.00 0.00 C ATOM 0 H ALA A 99 -3.781 -0.903 -5.069 1.00 0.00 H new ATOM 0 HA ALA A 99 -1.506 0.945 -4.699 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -3.274 2.611 -4.233 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -3.469 1.874 -5.841 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -4.512 1.359 -4.494 1.00 0.00 H new ATOM 572 N PHE A 100 -1.589 1.101 -2.202 1.00 0.00 N ATOM 573 CA PHE A 100 -1.471 0.983 -0.753 1.00 0.00 C ATOM 574 C PHE A 100 -1.039 2.309 -0.133 1.00 0.00 C ATOM 575 O PHE A 100 -0.209 3.027 -0.691 1.00 0.00 O ATOM 576 CB PHE A 100 -0.468 -0.114 -0.389 1.00 0.00 C ATOM 577 CG PHE A 100 -0.756 -1.432 -1.049 1.00 0.00 C ATOM 578 CD1 PHE A 100 -1.603 -2.351 -0.450 1.00 0.00 C ATOM 579 CD2 PHE A 100 -0.179 -1.753 -2.267 1.00 0.00 C ATOM 580 CE1 PHE A 100 -1.871 -3.565 -1.055 1.00 0.00 C ATOM 581 CE2 PHE A 100 -0.443 -2.965 -2.876 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.289 -3.873 -2.269 1.00 0.00 C ATOM 0 H PHE A 100 -0.934 1.758 -2.627 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.450 0.717 -0.354 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.533 0.213 -0.669 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.468 -0.251 0.692 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -2.059 -2.116 0.500 1.00 0.00 H new ATOM 0 HD2 PHE A 100 0.485 -1.048 -2.746 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -2.535 -4.272 -0.579 1.00 0.00 H new ATOM 0 HE2 PHE A 100 0.012 -3.202 -3.826 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.495 -4.821 -2.743 1.00 0.00 H new ATOM 592 N HIS A 101 -1.609 2.627 1.025 1.00 0.00 N ATOM 593 CA HIS A 101 -1.283 3.867 1.721 1.00 0.00 C ATOM 594 C HIS A 101 0.228 4.040 1.846 1.00 0.00 C ATOM 595 O HIS A 101 0.918 3.176 2.388 1.00 0.00 O ATOM 596 CB HIS A 101 -1.926 3.881 3.109 1.00 0.00 C ATOM 597 CG HIS A 101 -3.414 4.047 3.078 1.00 0.00 C ATOM 598 ND1 HIS A 101 -4.291 3.026 3.380 1.00 0.00 N ATOM 599 CD2 HIS A 101 -4.179 5.123 2.780 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.531 3.468 3.268 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.491 4.737 2.905 1.00 0.00 N ATOM 0 H HIS A 101 -2.298 2.044 1.501 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.678 4.698 1.136 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.683 2.951 3.622 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.490 4.691 3.694 1.00 0.00 H new ATOM 0 HD1 HIS A 101 -4.024 2.079 3.648 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.824 6.103 2.497 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.426 2.889 3.444 1.00 0.00 H new ATOM 609 N ARG A 102 0.734 5.159 1.340 1.00 0.00 N ATOM 610 CA ARG A 102 2.163 5.444 1.393 1.00 0.00 C ATOM 611 C ARG A 102 2.767 4.953 2.705 1.00 0.00 C ATOM 612 O ARG A 102 3.930 4.554 2.755 1.00 0.00 O ATOM 613 CB ARG A 102 2.412 6.945 1.234 1.00 0.00 C ATOM 614 CG ARG A 102 2.569 7.386 -0.212 1.00 0.00 C ATOM 615 CD ARG A 102 4.025 7.349 -0.651 1.00 0.00 C ATOM 616 NE ARG A 102 4.390 6.057 -1.225 1.00 0.00 N ATOM 617 CZ ARG A 102 5.516 5.843 -1.897 1.00 0.00 C ATOM 618 NH1 ARG A 102 6.381 6.832 -2.079 1.00 0.00 N ATOM 619 NH2 ARG A 102 5.778 4.639 -2.389 1.00 0.00 N ATOM 0 H ARG A 102 0.176 5.884 0.888 1.00 0.00 H new ATOM 0 HA ARG A 102 2.644 4.914 0.571 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.583 7.492 1.684 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.311 7.216 1.787 1.00 0.00 H new ATOM 0 HG2 ARG A 102 1.977 6.738 -0.858 1.00 0.00 H new ATOM 0 HG3 ARG A 102 2.178 8.397 -0.330 1.00 0.00 H new ATOM 0 HD2 ARG A 102 4.203 8.135 -1.385 1.00 0.00 H new ATOM 0 HD3 ARG A 102 4.667 7.560 0.204 1.00 0.00 H new ATOM 0 HE ARG A 102 3.745 5.276 -1.103 1.00 0.00 H new ATOM 0 HH11 ARG A 102 6.182 7.759 -1.703 1.00 0.00 H new ATOM 0 HH12 ARG A 102 7.245 6.665 -2.595 1.00 0.00 H new ATOM 0 HH21 ARG A 102 5.115 3.876 -2.252 1.00 0.00 H new ATOM 0 HH22 ARG A 102 6.643 4.476 -2.905 1.00 0.00 H new ATOM 633 N LYS A 103 1.968 4.986 3.767 1.00 0.00 N ATOM 634 CA LYS A 103 2.422 4.545 5.080 1.00 0.00 C ATOM 635 C LYS A 103 2.312 3.029 5.213 1.00 0.00 C ATOM 636 O LYS A 103 3.291 2.350 5.523 1.00 0.00 O ATOM 637 CB LYS A 103 1.603 5.225 6.180 1.00 0.00 C ATOM 638 CG LYS A 103 1.761 6.735 6.211 1.00 0.00 C ATOM 639 CD LYS A 103 1.088 7.341 7.431 1.00 0.00 C ATOM 640 CE LYS A 103 -0.423 7.385 7.269 1.00 0.00 C ATOM 641 NZ LYS A 103 -1.065 8.260 8.289 1.00 0.00 N ATOM 0 H LYS A 103 1.002 5.314 3.743 1.00 0.00 H new ATOM 0 HA LYS A 103 3.469 4.826 5.188 1.00 0.00 H new ATOM 0 HB2 LYS A 103 0.550 4.981 6.040 1.00 0.00 H new ATOM 0 HB3 LYS A 103 1.899 4.817 7.146 1.00 0.00 H new ATOM 0 HG2 LYS A 103 2.821 6.991 6.214 1.00 0.00 H new ATOM 0 HG3 LYS A 103 1.332 7.165 5.306 1.00 0.00 H new ATOM 0 HD2 LYS A 103 1.343 6.758 8.316 1.00 0.00 H new ATOM 0 HD3 LYS A 103 1.467 8.350 7.594 1.00 0.00 H new ATOM 0 HE2 LYS A 103 -0.671 7.748 6.271 1.00 0.00 H new ATOM 0 HE3 LYS A 103 -0.827 6.376 7.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 -2.095 8.263 8.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 -0.850 7.900 9.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 -0.699 9.229 8.195 1.00 0.00 H new ATOM 655 N CYS A 104 1.115 2.504 4.975 1.00 0.00 N ATOM 656 CA CYS A 104 0.876 1.069 5.066 1.00 0.00 C ATOM 657 C CYS A 104 1.954 0.290 4.319 1.00 0.00 C ATOM 658 O CYS A 104 2.562 -0.631 4.865 1.00 0.00 O ATOM 659 CB CYS A 104 -0.503 0.723 4.502 1.00 0.00 C ATOM 660 SG CYS A 104 -1.891 1.241 5.562 1.00 0.00 S ATOM 0 H CYS A 104 0.294 3.052 4.717 1.00 0.00 H new ATOM 0 HA CYS A 104 0.911 0.786 6.118 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.612 1.192 3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.561 -0.354 4.347 1.00 0.00 H new ATOM 0 HG CYS A 104 -3.007 0.802 5.061 1.00 0.00 H new ATOM 665 N LEU A 105 2.186 0.666 3.066 1.00 0.00 N ATOM 666 CA LEU A 105 3.191 0.003 2.241 1.00 0.00 C ATOM 667 C LEU A 105 4.552 0.014 2.929 1.00 0.00 C ATOM 668 O LEU A 105 5.129 -1.039 3.202 1.00 0.00 O ATOM 669 CB LEU A 105 3.290 0.686 0.876 1.00 0.00 C ATOM 670 CG LEU A 105 3.980 -0.117 -0.227 1.00 0.00 C ATOM 671 CD1 LEU A 105 3.203 -1.390 -0.527 1.00 0.00 C ATOM 672 CD2 LEU A 105 4.131 0.726 -1.485 1.00 0.00 C ATOM 0 H LEU A 105 1.692 1.426 2.599 1.00 0.00 H new ATOM 0 HA LEU A 105 2.884 -1.033 2.100 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.282 0.933 0.542 1.00 0.00 H new ATOM 0 HB3 LEU A 105 3.825 1.628 1.001 1.00 0.00 H new ATOM 0 HG LEU A 105 4.974 -0.396 0.121 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.709 -1.948 -1.314 1.00 0.00 H new ATOM 0 HD12 LEU A 105 3.146 -2.002 0.373 1.00 0.00 H new ATOM 0 HD13 LEU A 105 2.196 -1.133 -0.855 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.624 0.139 -2.260 1.00 0.00 H new ATOM 0 HD22 LEU A 105 3.147 1.036 -1.836 1.00 0.00 H new ATOM 0 HD23 LEU A 105 4.731 1.608 -1.262 1.00 0.00 H new ATOM 684 N ILE A 106 5.059 1.210 3.207 1.00 0.00 N ATOM 685 CA ILE A 106 6.351 1.358 3.866 1.00 0.00 C ATOM 686 C ILE A 106 6.448 0.459 5.094 1.00 0.00 C ATOM 687 O ILE A 106 7.431 -0.258 5.276 1.00 0.00 O ATOM 688 CB ILE A 106 6.603 2.817 4.290 1.00 0.00 C ATOM 689 CG1 ILE A 106 6.709 3.718 3.058 1.00 0.00 C ATOM 690 CG2 ILE A 106 7.867 2.912 5.132 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.528 5.187 3.367 1.00 0.00 C ATOM 0 H ILE A 106 4.595 2.091 2.986 1.00 0.00 H new ATOM 0 HA ILE A 106 7.110 1.063 3.142 1.00 0.00 H new ATOM 0 HB ILE A 106 5.761 3.156 4.893 1.00 0.00 H new ATOM 0 HG12 ILE A 106 7.683 3.570 2.593 1.00 0.00 H new ATOM 0 HG13 ILE A 106 5.958 3.413 2.329 1.00 0.00 H new ATOM 0 HG21 ILE A 106 8.032 3.949 5.424 1.00 0.00 H new ATOM 0 HG22 ILE A 106 7.757 2.296 6.025 1.00 0.00 H new ATOM 0 HG23 ILE A 106 8.719 2.559 4.551 1.00 0.00 H new ATOM 0 HD11 ILE A 106 6.616 5.766 2.447 1.00 0.00 H new ATOM 0 HD12 ILE A 106 5.543 5.348 3.805 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.295 5.508 4.072 1.00 0.00 H new ATOM 703 N LYS A 107 5.419 0.502 5.934 1.00 0.00 N ATOM 704 CA LYS A 107 5.384 -0.310 7.144 1.00 0.00 C ATOM 705 C LYS A 107 5.456 -1.796 6.805 1.00 0.00 C ATOM 706 O LYS A 107 6.326 -2.513 7.298 1.00 0.00 O ATOM 707 CB LYS A 107 4.112 -0.019 7.942 1.00 0.00 C ATOM 708 CG LYS A 107 4.088 -0.677 9.311 1.00 0.00 C ATOM 709 CD LYS A 107 3.492 -2.074 9.248 1.00 0.00 C ATOM 710 CE LYS A 107 3.378 -2.694 10.632 1.00 0.00 C ATOM 711 NZ LYS A 107 2.981 -4.128 10.566 1.00 0.00 N ATOM 0 H LYS A 107 4.598 1.091 5.798 1.00 0.00 H new ATOM 0 HA LYS A 107 6.252 -0.051 7.750 1.00 0.00 H new ATOM 0 HB2 LYS A 107 4.009 1.059 8.065 1.00 0.00 H new ATOM 0 HB3 LYS A 107 3.249 -0.359 7.370 1.00 0.00 H new ATOM 0 HG2 LYS A 107 5.102 -0.731 9.708 1.00 0.00 H new ATOM 0 HG3 LYS A 107 3.508 -0.064 10.000 1.00 0.00 H new ATOM 0 HD2 LYS A 107 2.506 -2.030 8.786 1.00 0.00 H new ATOM 0 HD3 LYS A 107 4.113 -2.707 8.614 1.00 0.00 H new ATOM 0 HE2 LYS A 107 4.333 -2.605 11.150 1.00 0.00 H new ATOM 0 HE3 LYS A 107 2.645 -2.141 11.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 2.914 -4.514 11.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 2.058 -4.211 10.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 3.694 -4.661 10.028 1.00 0.00 H new ATOM 725 N TRP A 108 4.537 -2.249 5.960 1.00 0.00 N ATOM 726 CA TRP A 108 4.497 -3.650 5.554 1.00 0.00 C ATOM 727 C TRP A 108 5.852 -4.100 5.019 1.00 0.00 C ATOM 728 O TRP A 108 6.378 -5.136 5.427 1.00 0.00 O ATOM 729 CB TRP A 108 3.419 -3.863 4.490 1.00 0.00 C ATOM 730 CG TRP A 108 3.485 -5.212 3.840 1.00 0.00 C ATOM 731 CD1 TRP A 108 4.063 -5.516 2.641 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.952 -6.438 4.353 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.921 -6.857 2.377 1.00 0.00 N ATOM 734 CE2 TRP A 108 3.244 -7.445 3.413 1.00 0.00 C ATOM 735 CE3 TRP A 108 2.258 -6.783 5.516 1.00 0.00 C ATOM 736 CZ2 TRP A 108 2.865 -8.771 3.601 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.882 -8.100 5.701 1.00 0.00 C ATOM 738 CH2 TRP A 108 2.186 -9.081 4.748 1.00 0.00 C ATOM 0 H TRP A 108 3.810 -1.668 5.543 1.00 0.00 H new ATOM 0 HA TRP A 108 4.256 -4.250 6.431 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.438 -3.735 4.947 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.517 -3.093 3.724 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.559 -4.807 1.995 1.00 0.00 H new ATOM 0 HE1 TRP A 108 4.264 -7.337 1.545 1.00 0.00 H new ATOM 0 HE3 TRP A 108 2.020 -6.034 6.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 3.099 -9.529 2.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 1.345 -8.378 6.596 1.00 0.00 H new ATOM 0 HH2 TRP A 108 1.879 -10.102 4.922 1.00 0.00 H new ATOM 749 N LEU A 109 6.413 -3.316 4.105 1.00 0.00 N ATOM 750 CA LEU A 109 7.708 -3.635 3.515 1.00 0.00 C ATOM 751 C LEU A 109 8.673 -4.162 4.571 1.00 0.00 C ATOM 752 O LEU A 109 9.233 -5.249 4.427 1.00 0.00 O ATOM 753 CB LEU A 109 8.301 -2.397 2.839 1.00 0.00 C ATOM 754 CG LEU A 109 7.793 -2.095 1.428 1.00 0.00 C ATOM 755 CD1 LEU A 109 8.252 -0.716 0.980 1.00 0.00 C ATOM 756 CD2 LEU A 109 8.268 -3.161 0.451 1.00 0.00 C ATOM 0 H LEU A 109 5.991 -2.455 3.757 1.00 0.00 H new ATOM 0 HA LEU A 109 7.557 -4.413 2.767 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.099 -1.531 3.470 1.00 0.00 H new ATOM 0 HB3 LEU A 109 9.384 -2.514 2.796 1.00 0.00 H new ATOM 0 HG LEU A 109 6.703 -2.105 1.444 1.00 0.00 H new ATOM 0 HD11 LEU A 109 7.881 -0.518 -0.026 1.00 0.00 H new ATOM 0 HD12 LEU A 109 7.863 0.037 1.665 1.00 0.00 H new ATOM 0 HD13 LEU A 109 9.341 -0.677 0.979 1.00 0.00 H new ATOM 0 HD21 LEU A 109 7.897 -2.930 -0.548 1.00 0.00 H new ATOM 0 HD22 LEU A 109 9.358 -3.183 0.438 1.00 0.00 H new ATOM 0 HD23 LEU A 109 7.890 -4.135 0.762 1.00 0.00 H new ATOM 768 N GLU A 110 8.861 -3.386 5.634 1.00 0.00 N ATOM 769 CA GLU A 110 9.758 -3.777 6.716 1.00 0.00 C ATOM 770 C GLU A 110 9.650 -5.273 6.999 1.00 0.00 C ATOM 771 O GLU A 110 10.657 -5.955 7.187 1.00 0.00 O ATOM 772 CB GLU A 110 9.439 -2.983 7.984 1.00 0.00 C ATOM 773 CG GLU A 110 9.742 -1.499 7.866 1.00 0.00 C ATOM 774 CD GLU A 110 9.026 -0.671 8.916 1.00 0.00 C ATOM 775 OE1 GLU A 110 7.849 -0.972 9.206 1.00 0.00 O ATOM 776 OE2 GLU A 110 9.642 0.276 9.447 1.00 0.00 O ATOM 0 H GLU A 110 8.405 -2.484 5.769 1.00 0.00 H new ATOM 0 HA GLU A 110 10.779 -3.557 6.405 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.384 -3.112 8.227 1.00 0.00 H new ATOM 0 HB3 GLU A 110 10.010 -3.397 8.815 1.00 0.00 H new ATOM 0 HG2 GLU A 110 10.817 -1.343 7.957 1.00 0.00 H new ATOM 0 HG3 GLU A 110 9.452 -1.151 6.875 1.00 0.00 H new ATOM 783 N VAL A 111 8.420 -5.777 7.027 1.00 0.00 N ATOM 784 CA VAL A 111 8.179 -7.191 7.286 1.00 0.00 C ATOM 785 C VAL A 111 8.461 -8.033 6.046 1.00 0.00 C ATOM 786 O VAL A 111 9.399 -8.830 6.026 1.00 0.00 O ATOM 787 CB VAL A 111 6.729 -7.439 7.742 1.00 0.00 C ATOM 788 CG1 VAL A 111 6.493 -8.921 7.991 1.00 0.00 C ATOM 789 CG2 VAL A 111 6.415 -6.624 8.987 1.00 0.00 C ATOM 0 H VAL A 111 7.575 -5.227 6.873 1.00 0.00 H new ATOM 0 HA VAL A 111 8.859 -7.487 8.085 1.00 0.00 H new ATOM 0 HB VAL A 111 6.057 -7.118 6.946 1.00 0.00 H new ATOM 0 HG11 VAL A 111 5.463 -9.076 8.312 1.00 0.00 H new ATOM 0 HG12 VAL A 111 6.674 -9.478 7.072 1.00 0.00 H new ATOM 0 HG13 VAL A 111 7.172 -9.272 8.768 1.00 0.00 H new ATOM 0 HG21 VAL A 111 5.386 -6.812 9.295 1.00 0.00 H new ATOM 0 HG22 VAL A 111 7.093 -6.912 9.791 1.00 0.00 H new ATOM 0 HG23 VAL A 111 6.541 -5.563 8.769 1.00 0.00 H new ATOM 799 N ARG A 112 7.644 -7.849 5.015 1.00 0.00 N ATOM 800 CA ARG A 112 7.806 -8.592 3.771 1.00 0.00 C ATOM 801 C ARG A 112 8.082 -7.647 2.605 1.00 0.00 C ATOM 802 O ARG A 112 7.480 -6.578 2.501 1.00 0.00 O ATOM 803 CB ARG A 112 6.554 -9.423 3.482 1.00 0.00 C ATOM 804 CG ARG A 112 6.429 -10.660 4.356 1.00 0.00 C ATOM 805 CD ARG A 112 5.186 -11.465 4.008 1.00 0.00 C ATOM 806 NE ARG A 112 4.775 -12.338 5.104 1.00 0.00 N ATOM 807 CZ ARG A 112 3.621 -12.995 5.127 1.00 0.00 C ATOM 808 NH1 ARG A 112 2.768 -12.879 4.118 1.00 0.00 N ATOM 809 NH2 ARG A 112 3.318 -13.771 6.160 1.00 0.00 N ATOM 0 H ARG A 112 6.864 -7.192 5.016 1.00 0.00 H new ATOM 0 HA ARG A 112 8.660 -9.260 3.885 1.00 0.00 H new ATOM 0 HB2 ARG A 112 5.673 -8.798 3.624 1.00 0.00 H new ATOM 0 HB3 ARG A 112 6.564 -9.727 2.435 1.00 0.00 H new ATOM 0 HG2 ARG A 112 7.314 -11.284 4.234 1.00 0.00 H new ATOM 0 HG3 ARG A 112 6.390 -10.364 5.404 1.00 0.00 H new ATOM 0 HD2 ARG A 112 4.371 -10.785 3.761 1.00 0.00 H new ATOM 0 HD3 ARG A 112 5.380 -12.066 3.119 1.00 0.00 H new ATOM 0 HE ARG A 112 5.409 -12.449 5.895 1.00 0.00 H new ATOM 0 HH11 ARG A 112 2.998 -12.284 3.322 1.00 0.00 H new ATOM 0 HH12 ARG A 112 1.882 -13.385 4.138 1.00 0.00 H new ATOM 0 HH21 ARG A 112 3.972 -13.863 6.938 1.00 0.00 H new ATOM 0 HH22 ARG A 112 2.431 -14.275 6.176 1.00 0.00 H new ATOM 823 N LYS A 113 8.998 -8.048 1.730 1.00 0.00 N ATOM 824 CA LYS A 113 9.355 -7.239 0.570 1.00 0.00 C ATOM 825 C LYS A 113 8.513 -7.624 -0.642 1.00 0.00 C ATOM 826 O LYS A 113 9.011 -7.668 -1.767 1.00 0.00 O ATOM 827 CB LYS A 113 10.841 -7.404 0.246 1.00 0.00 C ATOM 828 CG LYS A 113 11.759 -6.673 1.210 1.00 0.00 C ATOM 829 CD LYS A 113 13.107 -7.364 1.330 1.00 0.00 C ATOM 830 CE LYS A 113 13.028 -8.585 2.233 1.00 0.00 C ATOM 831 NZ LYS A 113 12.840 -8.208 3.661 1.00 0.00 N ATOM 0 H LYS A 113 9.507 -8.929 1.802 1.00 0.00 H new ATOM 0 HA LYS A 113 9.156 -6.195 0.811 1.00 0.00 H new ATOM 0 HB2 LYS A 113 11.090 -8.465 0.254 1.00 0.00 H new ATOM 0 HB3 LYS A 113 11.026 -7.041 -0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 113 11.904 -5.648 0.869 1.00 0.00 H new ATOM 0 HG3 LYS A 113 11.288 -6.619 2.192 1.00 0.00 H new ATOM 0 HD2 LYS A 113 13.453 -7.663 0.341 1.00 0.00 H new ATOM 0 HD3 LYS A 113 13.842 -6.664 1.726 1.00 0.00 H new ATOM 0 HE2 LYS A 113 12.202 -9.220 1.913 1.00 0.00 H new ATOM 0 HE3 LYS A 113 13.940 -9.173 2.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 13.059 -9.024 4.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 13.475 -7.420 3.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 11.854 -7.917 3.816 1.00 0.00 H new ATOM 845 N VAL A 114 7.235 -7.902 -0.406 1.00 0.00 N ATOM 846 CA VAL A 114 6.324 -8.280 -1.479 1.00 0.00 C ATOM 847 C VAL A 114 4.936 -7.690 -1.255 1.00 0.00 C ATOM 848 O VAL A 114 4.629 -7.191 -0.172 1.00 0.00 O ATOM 849 CB VAL A 114 6.205 -9.811 -1.601 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.557 -10.427 -1.925 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.633 -10.404 -0.322 1.00 0.00 C ATOM 0 H VAL A 114 6.807 -7.872 0.519 1.00 0.00 H new ATOM 0 HA VAL A 114 6.741 -7.880 -2.403 1.00 0.00 H new ATOM 0 HB VAL A 114 5.522 -10.041 -2.419 1.00 0.00 H new ATOM 0 HG11 VAL A 114 7.454 -11.509 -2.007 1.00 0.00 H new ATOM 0 HG12 VAL A 114 7.923 -10.025 -2.869 1.00 0.00 H new ATOM 0 HG13 VAL A 114 8.265 -10.190 -1.131 1.00 0.00 H new ATOM 0 HG21 VAL A 114 5.556 -11.486 -0.426 1.00 0.00 H new ATOM 0 HG22 VAL A 114 6.289 -10.165 0.515 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.644 -9.986 -0.138 1.00 0.00 H new ATOM 861 N CYS A 115 4.100 -7.752 -2.286 1.00 0.00 N ATOM 862 CA CYS A 115 2.743 -7.224 -2.203 1.00 0.00 C ATOM 863 C CYS A 115 1.853 -8.139 -1.367 1.00 0.00 C ATOM 864 O CYS A 115 1.776 -9.347 -1.593 1.00 0.00 O ATOM 865 CB CYS A 115 2.151 -7.060 -3.605 1.00 0.00 C ATOM 866 SG CYS A 115 0.474 -6.348 -3.625 1.00 0.00 S ATOM 0 H CYS A 115 4.338 -8.163 -3.189 1.00 0.00 H new ATOM 0 HA CYS A 115 2.788 -6.249 -1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 115 2.811 -6.424 -4.195 1.00 0.00 H new ATOM 0 HB3 CYS A 115 2.127 -8.034 -4.094 1.00 0.00 H new ATOM 0 HG CYS A 115 0.478 -5.210 -2.996 1.00 0.00 H new ATOM 871 N PRO A 116 1.164 -7.551 -0.378 1.00 0.00 N ATOM 872 CA PRO A 116 0.267 -8.295 0.511 1.00 0.00 C ATOM 873 C PRO A 116 -0.988 -8.781 -0.206 1.00 0.00 C ATOM 874 O PRO A 116 -1.940 -9.238 0.428 1.00 0.00 O ATOM 875 CB PRO A 116 -0.096 -7.268 1.588 1.00 0.00 C ATOM 876 CG PRO A 116 0.076 -5.946 0.923 1.00 0.00 C ATOM 877 CD PRO A 116 1.208 -6.116 -0.051 1.00 0.00 C ATOM 0 HA PRO A 116 0.737 -9.197 0.903 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.119 -7.405 1.937 1.00 0.00 H new ATOM 0 HB3 PRO A 116 0.553 -7.361 2.459 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -0.838 -5.645 0.410 1.00 0.00 H new ATOM 0 HG3 PRO A 116 0.303 -5.169 1.653 1.00 0.00 H new ATOM 0 HD2 PRO A 116 1.071 -5.497 -0.938 1.00 0.00 H new ATOM 0 HD3 PRO A 116 2.164 -5.834 0.390 1.00 0.00 H new ATOM 885 N LEU A 117 -0.984 -8.679 -1.530 1.00 0.00 N ATOM 886 CA LEU A 117 -2.122 -9.110 -2.334 1.00 0.00 C ATOM 887 C LEU A 117 -1.705 -10.175 -3.343 1.00 0.00 C ATOM 888 O LEU A 117 -2.178 -11.311 -3.294 1.00 0.00 O ATOM 889 CB LEU A 117 -2.737 -7.914 -3.064 1.00 0.00 C ATOM 890 CG LEU A 117 -3.633 -7.004 -2.223 1.00 0.00 C ATOM 891 CD1 LEU A 117 -4.005 -5.752 -3.004 1.00 0.00 C ATOM 892 CD2 LEU A 117 -4.884 -7.748 -1.780 1.00 0.00 C ATOM 0 H LEU A 117 -0.205 -8.302 -2.070 1.00 0.00 H new ATOM 0 HA LEU A 117 -2.865 -9.542 -1.664 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -1.929 -7.312 -3.479 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.320 -8.288 -3.906 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.079 -6.703 -1.334 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -4.643 -5.116 -2.390 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -3.099 -5.207 -3.271 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.540 -6.034 -3.911 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -5.509 -7.085 -1.183 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.440 -8.079 -2.657 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -4.600 -8.614 -1.182 1.00 0.00 H new ATOM 904 N CYS A 118 -0.814 -9.802 -4.255 1.00 0.00 N ATOM 905 CA CYS A 118 -0.331 -10.726 -5.275 1.00 0.00 C ATOM 906 C CYS A 118 0.951 -11.417 -4.819 1.00 0.00 C ATOM 907 O CYS A 118 1.376 -12.410 -5.408 1.00 0.00 O ATOM 908 CB CYS A 118 -0.083 -9.983 -6.589 1.00 0.00 C ATOM 909 SG CYS A 118 1.077 -8.585 -6.446 1.00 0.00 S ATOM 0 H CYS A 118 -0.411 -8.866 -4.309 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.096 -11.486 -5.434 1.00 0.00 H new ATOM 0 HB2 CYS A 118 0.303 -10.688 -7.325 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -1.035 -9.614 -6.970 1.00 0.00 H new ATOM 0 HG CYS A 118 0.654 -7.761 -5.533 1.00 0.00 H new ATOM 914 N ASN A 119 1.562 -10.884 -3.765 1.00 0.00 N ATOM 915 CA ASN A 119 2.795 -11.449 -3.230 1.00 0.00 C ATOM 916 C ASN A 119 3.904 -11.425 -4.277 1.00 0.00 C ATOM 917 O ASN A 119 4.667 -12.381 -4.410 1.00 0.00 O ATOM 918 CB ASN A 119 2.559 -12.884 -2.755 1.00 0.00 C ATOM 919 CG ASN A 119 2.139 -12.949 -1.299 1.00 0.00 C ATOM 920 OD1 ASN A 119 2.034 -11.925 -0.625 1.00 0.00 O ATOM 921 ND2 ASN A 119 1.898 -14.159 -0.807 1.00 0.00 N ATOM 0 H ASN A 119 1.223 -10.062 -3.265 1.00 0.00 H new ATOM 0 HA ASN A 119 3.106 -10.839 -2.382 1.00 0.00 H new ATOM 0 HB2 ASN A 119 1.790 -13.347 -3.373 1.00 0.00 H new ATOM 0 HB3 ASN A 119 3.471 -13.464 -2.894 1.00 0.00 H new ATOM 0 HD21 ASN A 119 1.613 -14.266 0.167 1.00 0.00 H new ATOM 0 HD22 ASN A 119 1.998 -14.981 -1.403 1.00 0.00 H new ATOM 928 N MET A 120 3.987 -10.324 -5.018 1.00 0.00 N ATOM 929 CA MET A 120 5.004 -10.174 -6.052 1.00 0.00 C ATOM 930 C MET A 120 6.188 -9.363 -5.536 1.00 0.00 C ATOM 931 O MET A 120 6.028 -8.340 -4.871 1.00 0.00 O ATOM 932 CB MET A 120 4.408 -9.499 -7.289 1.00 0.00 C ATOM 933 CG MET A 120 5.056 -9.938 -8.592 1.00 0.00 C ATOM 934 SD MET A 120 6.513 -8.960 -9.008 1.00 0.00 S ATOM 935 CE MET A 120 7.246 -9.974 -10.290 1.00 0.00 C ATOM 0 H MET A 120 3.362 -9.523 -4.921 1.00 0.00 H new ATOM 0 HA MET A 120 5.359 -11.168 -6.325 1.00 0.00 H new ATOM 0 HB2 MET A 120 3.341 -9.716 -7.332 1.00 0.00 H new ATOM 0 HB3 MET A 120 4.510 -8.418 -7.188 1.00 0.00 H new ATOM 0 HG2 MET A 120 5.338 -10.988 -8.517 1.00 0.00 H new ATOM 0 HG3 MET A 120 4.328 -9.860 -9.400 1.00 0.00 H new ATOM 0 HE1 MET A 120 8.159 -9.501 -10.650 1.00 0.00 H new ATOM 0 HE2 MET A 120 7.483 -10.958 -9.885 1.00 0.00 H new ATOM 0 HE3 MET A 120 6.543 -10.081 -11.116 1.00 0.00 H new ATOM 945 N PRO A 121 7.407 -9.829 -5.849 1.00 0.00 N ATOM 946 CA PRO A 121 8.642 -9.161 -5.427 1.00 0.00 C ATOM 947 C PRO A 121 8.858 -7.834 -6.145 1.00 0.00 C ATOM 948 O PRO A 121 9.175 -7.804 -7.334 1.00 0.00 O ATOM 949 CB PRO A 121 9.735 -10.161 -5.811 1.00 0.00 C ATOM 950 CG PRO A 121 9.146 -10.956 -6.925 1.00 0.00 C ATOM 951 CD PRO A 121 7.673 -11.043 -6.639 1.00 0.00 C ATOM 0 HA PRO A 121 8.628 -8.911 -4.366 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.645 -9.651 -6.127 1.00 0.00 H new ATOM 0 HB3 PRO A 121 10.003 -10.798 -4.968 1.00 0.00 H new ATOM 0 HG2 PRO A 121 9.329 -10.476 -7.886 1.00 0.00 H new ATOM 0 HG3 PRO A 121 9.593 -11.949 -6.975 1.00 0.00 H new ATOM 0 HD2 PRO A 121 7.086 -11.062 -7.557 1.00 0.00 H new ATOM 0 HD3 PRO A 121 7.424 -11.947 -6.083 1.00 0.00 H new