USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=10 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 156:sc= -2.18 USER MOD Set 1.2: A 98 HIS : no HD1:sc= -0.529 K(o=-6.1,f=-6.8) USER MOD Set 1.3: A 115 CYS SG : rot 52:sc= -1.39 USER MOD Set 1.4: A 118 CYS SG : rot -60:sc= -2.01 USER MOD Set 2.1: A 78 CYS SG : rot 166:sc= -0.515 USER MOD Set 2.2: A 81 CYS SG : rot -62:sc= -1.47 USER MOD Set 2.3: A 101 HIS : no HD1:sc= -0.763 K(o=-3.3,f=-6.8) USER MOD Set 2.4: A 104 CYS SG : rot 125:sc= -0.551 USER MOD Single : A 86 LYS NZ :NH3+ -157:sc= -0.132 (180deg=-0.546) USER MOD Single : A 94 CYS SG : rot 180:sc= -0.749 USER MOD Single : A 97 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.0034) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 119 ASN : amide:sc= -4.45! C(o=-4.4!,f=-4.1!) USER MOD Single : A 120 MET CE :methyl 155:sc= -0.104 (180deg=-0.567) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -10.191 -1.314 -0.886 1.00 0.00 N ATOM 226 CA LEU A 77 -9.682 -0.745 0.358 1.00 0.00 C ATOM 227 C LEU A 77 -8.273 -1.249 0.650 1.00 0.00 C ATOM 228 O LEU A 77 -7.860 -2.297 0.151 1.00 0.00 O ATOM 229 CB LEU A 77 -10.613 -1.096 1.520 1.00 0.00 C ATOM 230 CG LEU A 77 -12.098 -1.221 1.177 1.00 0.00 C ATOM 231 CD1 LEU A 77 -12.549 -0.048 0.321 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.371 -2.539 0.466 1.00 0.00 C ATOM 0 HA LEU A 77 -9.644 0.338 0.245 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.280 -2.039 1.954 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.502 -0.334 2.291 1.00 0.00 H new ATOM 0 HG LEU A 77 -12.669 -1.206 2.106 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -13.608 -0.154 0.087 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -12.389 0.883 0.866 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -11.973 -0.030 -0.604 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -13.432 -2.612 0.229 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -11.790 -2.583 -0.455 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -12.086 -3.368 1.114 1.00 0.00 H new ATOM 244 N CYS A 78 -7.538 -0.498 1.464 1.00 0.00 N ATOM 245 CA CYS A 78 -6.175 -0.868 1.825 1.00 0.00 C ATOM 246 C CYS A 78 -6.146 -2.230 2.512 1.00 0.00 C ATOM 247 O CYS A 78 -6.632 -2.383 3.633 1.00 0.00 O ATOM 248 CB CYS A 78 -5.563 0.192 2.743 1.00 0.00 C ATOM 249 SG CYS A 78 -3.795 -0.064 3.099 1.00 0.00 S ATOM 0 H CYS A 78 -7.864 0.371 1.886 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.586 -0.930 0.910 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -5.692 1.172 2.285 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.114 0.205 3.683 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.299 1.014 3.630 1.00 0.00 H new ATOM 254 N ALA A 79 -5.571 -3.217 1.833 1.00 0.00 N ATOM 255 CA ALA A 79 -5.475 -4.566 2.378 1.00 0.00 C ATOM 256 C ALA A 79 -4.631 -4.586 3.647 1.00 0.00 C ATOM 257 O ALA A 79 -4.634 -5.567 4.392 1.00 0.00 O ATOM 258 CB ALA A 79 -4.894 -5.514 1.340 1.00 0.00 C ATOM 0 H ALA A 79 -5.164 -3.108 0.904 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.480 -4.900 2.636 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.828 -6.518 1.760 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -5.538 -5.530 0.461 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.899 -5.174 1.054 1.00 0.00 H new ATOM 264 N VAL A 80 -3.908 -3.497 3.889 1.00 0.00 N ATOM 265 CA VAL A 80 -3.059 -3.390 5.070 1.00 0.00 C ATOM 266 C VAL A 80 -3.866 -2.966 6.291 1.00 0.00 C ATOM 267 O VAL A 80 -3.931 -3.686 7.287 1.00 0.00 O ATOM 268 CB VAL A 80 -1.915 -2.382 4.849 1.00 0.00 C ATOM 269 CG1 VAL A 80 -0.941 -2.415 6.016 1.00 0.00 C ATOM 270 CG2 VAL A 80 -1.198 -2.669 3.538 1.00 0.00 C ATOM 0 H VAL A 80 -3.893 -2.677 3.283 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.634 -4.378 5.245 1.00 0.00 H new ATOM 0 HB VAL A 80 -2.343 -1.381 4.792 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -0.140 -1.697 5.842 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.466 -2.157 6.936 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.518 -3.415 6.108 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -0.393 -1.948 3.398 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.782 -3.676 3.564 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.905 -2.589 2.712 1.00 0.00 H new ATOM 280 N CYS A 81 -4.482 -1.791 6.207 1.00 0.00 N ATOM 281 CA CYS A 81 -5.287 -1.269 7.305 1.00 0.00 C ATOM 282 C CYS A 81 -6.775 -1.475 7.035 1.00 0.00 C ATOM 283 O CYS A 81 -7.625 -0.875 7.694 1.00 0.00 O ATOM 284 CB CYS A 81 -4.996 0.218 7.516 1.00 0.00 C ATOM 285 SG CYS A 81 -5.416 1.267 6.087 1.00 0.00 S ATOM 0 H CYS A 81 -4.439 -1.182 5.390 1.00 0.00 H new ATOM 0 HA CYS A 81 -5.021 -1.816 8.210 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.553 0.567 8.386 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -3.938 0.341 7.745 1.00 0.00 H new ATOM 0 HG CYS A 81 -4.694 0.916 5.064 1.00 0.00 H new ATOM 290 N LEU A 82 -7.081 -2.326 6.063 1.00 0.00 N ATOM 291 CA LEU A 82 -8.466 -2.612 5.704 1.00 0.00 C ATOM 292 C LEU A 82 -9.325 -1.356 5.806 1.00 0.00 C ATOM 293 O LEU A 82 -10.348 -1.346 6.491 1.00 0.00 O ATOM 294 CB LEU A 82 -9.033 -3.706 6.612 1.00 0.00 C ATOM 295 CG LEU A 82 -8.242 -5.013 6.661 1.00 0.00 C ATOM 296 CD1 LEU A 82 -8.457 -5.718 7.991 1.00 0.00 C ATOM 297 CD2 LEU A 82 -8.637 -5.920 5.505 1.00 0.00 C ATOM 0 H LEU A 82 -6.389 -2.830 5.509 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.484 -2.960 4.671 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -9.104 -3.309 7.625 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -10.048 -3.931 6.286 1.00 0.00 H new ATOM 0 HG LEU A 82 -7.182 -4.777 6.565 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -7.886 -6.646 8.007 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.123 -5.072 8.803 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.516 -5.941 8.117 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -8.064 -6.846 5.556 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.701 -6.148 5.569 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -8.430 -5.417 4.561 1.00 0.00 H new ATOM 309 N GLU A 83 -8.904 -0.299 5.118 1.00 0.00 N ATOM 310 CA GLU A 83 -9.636 0.962 5.131 1.00 0.00 C ATOM 311 C GLU A 83 -9.640 1.602 3.746 1.00 0.00 C ATOM 312 O GLU A 83 -8.639 1.564 3.030 1.00 0.00 O ATOM 313 CB GLU A 83 -9.021 1.925 6.148 1.00 0.00 C ATOM 314 CG GLU A 83 -9.564 1.750 7.557 1.00 0.00 C ATOM 315 CD GLU A 83 -9.471 3.021 8.379 1.00 0.00 C ATOM 316 OE1 GLU A 83 -8.395 3.655 8.371 1.00 0.00 O ATOM 317 OE2 GLU A 83 -10.474 3.381 9.030 1.00 0.00 O ATOM 0 H GLU A 83 -8.060 -0.291 4.545 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.666 0.752 5.419 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -7.940 1.782 6.164 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.203 2.949 5.822 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -10.605 1.431 7.504 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -9.012 0.956 8.059 1.00 0.00 H new ATOM 324 N ASP A 84 -10.772 2.189 3.375 1.00 0.00 N ATOM 325 CA ASP A 84 -10.908 2.839 2.077 1.00 0.00 C ATOM 326 C ASP A 84 -9.711 3.741 1.793 1.00 0.00 C ATOM 327 O ASP A 84 -8.893 4.002 2.676 1.00 0.00 O ATOM 328 CB ASP A 84 -12.201 3.654 2.022 1.00 0.00 C ATOM 329 CG ASP A 84 -13.299 3.054 2.878 1.00 0.00 C ATOM 330 OD1 ASP A 84 -13.222 1.846 3.183 1.00 0.00 O ATOM 331 OD2 ASP A 84 -14.237 3.794 3.243 1.00 0.00 O ATOM 0 H ASP A 84 -11.610 2.228 3.955 1.00 0.00 H new ATOM 0 HA ASP A 84 -10.945 2.063 1.313 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -12.000 4.672 2.355 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -12.543 3.718 0.989 1.00 0.00 H new ATOM 336 N PHE A 85 -9.613 4.214 0.555 1.00 0.00 N ATOM 337 CA PHE A 85 -8.515 5.085 0.154 1.00 0.00 C ATOM 338 C PHE A 85 -8.971 6.539 0.085 1.00 0.00 C ATOM 339 O PHE A 85 -9.697 6.932 -0.829 1.00 0.00 O ATOM 340 CB PHE A 85 -7.958 4.648 -1.203 1.00 0.00 C ATOM 341 CG PHE A 85 -7.179 3.366 -1.147 1.00 0.00 C ATOM 342 CD1 PHE A 85 -6.033 3.269 -0.375 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.594 2.256 -1.866 1.00 0.00 C ATOM 344 CE1 PHE A 85 -5.313 2.090 -0.321 1.00 0.00 C ATOM 345 CE2 PHE A 85 -6.879 1.074 -1.815 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.737 0.991 -1.043 1.00 0.00 C ATOM 0 H PHE A 85 -10.281 4.009 -0.188 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.729 5.005 0.904 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -8.784 4.532 -1.905 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -7.316 5.437 -1.594 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -5.698 4.125 0.192 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -8.486 2.315 -2.473 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -4.421 2.028 0.284 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -7.213 0.216 -2.379 1.00 0.00 H new ATOM 0 HZ PHE A 85 -5.176 0.069 -1.004 1.00 0.00 H new ATOM 356 N LYS A 86 -8.542 7.335 1.058 1.00 0.00 N ATOM 357 CA LYS A 86 -8.904 8.747 1.110 1.00 0.00 C ATOM 358 C LYS A 86 -7.918 9.591 0.309 1.00 0.00 C ATOM 359 O LYS A 86 -6.735 9.268 0.197 1.00 0.00 O ATOM 360 CB LYS A 86 -8.947 9.231 2.561 1.00 0.00 C ATOM 361 CG LYS A 86 -10.119 8.678 3.352 1.00 0.00 C ATOM 362 CD LYS A 86 -10.135 7.158 3.338 1.00 0.00 C ATOM 363 CE LYS A 86 -11.000 6.599 4.457 1.00 0.00 C ATOM 364 NZ LYS A 86 -10.445 6.922 5.801 1.00 0.00 N ATOM 0 H LYS A 86 -7.942 7.026 1.823 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.894 8.859 0.668 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -8.019 8.948 3.057 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -8.994 10.320 2.571 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -10.064 9.033 4.381 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -11.052 9.056 2.934 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -10.510 6.806 2.377 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -9.117 6.781 3.441 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -12.008 7.004 4.374 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -11.081 5.518 4.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -10.801 6.236 6.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -9.407 6.875 5.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -10.740 7.880 6.077 1.00 0.00 H new ATOM 378 N PRO A 87 -8.413 10.701 -0.259 1.00 0.00 N ATOM 379 CA PRO A 87 -7.591 11.615 -1.057 1.00 0.00 C ATOM 380 C PRO A 87 -6.585 12.383 -0.206 1.00 0.00 C ATOM 381 O PRO A 87 -5.501 12.732 -0.673 1.00 0.00 O ATOM 382 CB PRO A 87 -8.617 12.574 -1.667 1.00 0.00 C ATOM 383 CG PRO A 87 -9.771 12.543 -0.724 1.00 0.00 C ATOM 384 CD PRO A 87 -9.813 11.147 -0.167 1.00 0.00 C ATOM 0 HA PRO A 87 -6.991 11.084 -1.796 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -8.210 13.581 -1.762 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -8.913 12.254 -2.666 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.645 13.277 0.072 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -10.701 12.787 -1.237 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -10.172 11.136 0.862 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -10.478 10.504 -0.743 1.00 0.00 H new ATOM 392 N ARG A 88 -6.951 12.641 1.045 1.00 0.00 N ATOM 393 CA ARG A 88 -6.080 13.368 1.961 1.00 0.00 C ATOM 394 C ARG A 88 -4.714 12.696 2.061 1.00 0.00 C ATOM 395 O ARG A 88 -3.688 13.366 2.172 1.00 0.00 O ATOM 396 CB ARG A 88 -6.721 13.454 3.348 1.00 0.00 C ATOM 397 CG ARG A 88 -7.642 14.651 3.520 1.00 0.00 C ATOM 398 CD ARG A 88 -8.115 14.788 4.959 1.00 0.00 C ATOM 399 NE ARG A 88 -8.987 15.946 5.141 1.00 0.00 N ATOM 400 CZ ARG A 88 -9.650 16.197 6.264 1.00 0.00 C ATOM 401 NH1 ARG A 88 -9.541 15.376 7.299 1.00 0.00 N ATOM 402 NH2 ARG A 88 -10.424 17.271 6.353 1.00 0.00 N ATOM 0 H ARG A 88 -7.844 12.358 1.448 1.00 0.00 H new ATOM 0 HA ARG A 88 -5.942 14.376 1.569 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -7.287 12.541 3.535 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -5.934 13.501 4.101 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -7.120 15.559 3.220 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -8.504 14.546 2.861 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -8.647 13.884 5.253 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -7.251 14.878 5.618 1.00 0.00 H new ATOM 0 HE ARG A 88 -9.092 16.597 4.363 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -8.947 14.549 7.234 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -10.051 15.571 8.160 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -10.510 17.905 5.558 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -10.933 17.463 7.216 1.00 0.00 H new ATOM 416 N ASP A 89 -4.710 11.368 2.023 1.00 0.00 N ATOM 417 CA ASP A 89 -3.471 10.604 2.108 1.00 0.00 C ATOM 418 C ASP A 89 -3.001 10.173 0.723 1.00 0.00 C ATOM 419 O ASP A 89 -3.806 9.776 -0.120 1.00 0.00 O ATOM 420 CB ASP A 89 -3.663 9.377 3.000 1.00 0.00 C ATOM 421 CG ASP A 89 -3.532 9.706 4.474 1.00 0.00 C ATOM 422 OD1 ASP A 89 -3.870 10.845 4.861 1.00 0.00 O ATOM 423 OD2 ASP A 89 -3.092 8.825 5.242 1.00 0.00 O ATOM 0 H ASP A 89 -5.551 10.798 1.934 1.00 0.00 H new ATOM 0 HA ASP A 89 -2.707 11.246 2.547 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -4.647 8.946 2.813 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -2.927 8.619 2.733 1.00 0.00 H new ATOM 428 N GLU A 90 -1.694 10.253 0.494 1.00 0.00 N ATOM 429 CA GLU A 90 -1.119 9.873 -0.790 1.00 0.00 C ATOM 430 C GLU A 90 -1.541 8.459 -1.178 1.00 0.00 C ATOM 431 O GLU A 90 -2.317 7.814 -0.471 1.00 0.00 O ATOM 432 CB GLU A 90 0.408 9.965 -0.738 1.00 0.00 C ATOM 433 CG GLU A 90 0.932 11.391 -0.729 1.00 0.00 C ATOM 434 CD GLU A 90 1.015 11.973 0.669 1.00 0.00 C ATOM 435 OE1 GLU A 90 1.793 11.441 1.488 1.00 0.00 O ATOM 436 OE2 GLU A 90 0.302 12.960 0.943 1.00 0.00 O ATOM 0 H GLU A 90 -1.014 10.578 1.181 1.00 0.00 H new ATOM 0 HA GLU A 90 -1.492 10.565 -1.545 1.00 0.00 H new ATOM 0 HB2 GLU A 90 0.764 9.450 0.154 1.00 0.00 H new ATOM 0 HB3 GLU A 90 0.825 9.439 -1.597 1.00 0.00 H new ATOM 0 HG2 GLU A 90 1.921 11.414 -1.187 1.00 0.00 H new ATOM 0 HG3 GLU A 90 0.282 12.017 -1.341 1.00 0.00 H new ATOM 443 N LEU A 91 -1.027 7.982 -2.306 1.00 0.00 N ATOM 444 CA LEU A 91 -1.350 6.644 -2.790 1.00 0.00 C ATOM 445 C LEU A 91 -0.188 6.057 -3.584 1.00 0.00 C ATOM 446 O LEU A 91 0.180 6.571 -4.639 1.00 0.00 O ATOM 447 CB LEU A 91 -2.608 6.685 -3.659 1.00 0.00 C ATOM 448 CG LEU A 91 -3.839 7.338 -3.029 1.00 0.00 C ATOM 449 CD1 LEU A 91 -4.940 7.511 -4.064 1.00 0.00 C ATOM 450 CD2 LEU A 91 -4.336 6.512 -1.851 1.00 0.00 C ATOM 0 H LEU A 91 -0.384 8.502 -2.903 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.534 6.006 -1.926 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -2.371 7.217 -4.581 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -2.866 5.663 -3.938 1.00 0.00 H new ATOM 0 HG LEU A 91 -3.556 8.325 -2.662 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -5.808 7.977 -3.598 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -4.580 8.144 -4.875 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -5.222 6.536 -4.462 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -5.212 6.991 -1.415 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -4.602 5.512 -2.194 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -3.550 6.440 -1.099 1.00 0.00 H new ATOM 462 N GLY A 92 0.386 4.973 -3.069 1.00 0.00 N ATOM 463 CA GLY A 92 1.499 4.332 -3.744 1.00 0.00 C ATOM 464 C GLY A 92 1.058 3.172 -4.616 1.00 0.00 C ATOM 465 O GLY A 92 0.672 2.118 -4.109 1.00 0.00 O ATOM 0 H GLY A 92 0.100 4.528 -2.197 1.00 0.00 H new ATOM 0 HA2 GLY A 92 2.019 5.067 -4.358 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.213 3.974 -3.002 1.00 0.00 H new ATOM 469 N ILE A 93 1.115 3.366 -5.929 1.00 0.00 N ATOM 470 CA ILE A 93 0.718 2.328 -6.872 1.00 0.00 C ATOM 471 C ILE A 93 1.889 1.408 -7.202 1.00 0.00 C ATOM 472 O ILE A 93 2.823 1.804 -7.900 1.00 0.00 O ATOM 473 CB ILE A 93 0.170 2.933 -8.178 1.00 0.00 C ATOM 474 CG1 ILE A 93 -1.127 3.698 -7.906 1.00 0.00 C ATOM 475 CG2 ILE A 93 -0.060 1.841 -9.212 1.00 0.00 C ATOM 476 CD1 ILE A 93 -1.767 4.265 -9.154 1.00 0.00 C ATOM 0 H ILE A 93 1.432 4.232 -6.364 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.071 1.750 -6.391 1.00 0.00 H new ATOM 0 HB ILE A 93 0.906 3.632 -8.574 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -1.836 3.032 -7.414 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -0.920 4.512 -7.211 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -0.447 2.284 -10.129 1.00 0.00 H new ATOM 0 HG22 ILE A 93 0.882 1.335 -9.423 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -0.780 1.120 -8.825 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -2.682 4.794 -8.886 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -1.076 4.957 -9.635 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -2.006 3.453 -9.841 1.00 0.00 H new ATOM 488 N CYS A 94 1.830 0.181 -6.699 1.00 0.00 N ATOM 489 CA CYS A 94 2.886 -0.796 -6.942 1.00 0.00 C ATOM 490 C CYS A 94 2.908 -1.220 -8.407 1.00 0.00 C ATOM 491 O CYS A 94 1.933 -1.057 -9.140 1.00 0.00 O ATOM 492 CB CYS A 94 2.690 -2.022 -6.047 1.00 0.00 C ATOM 493 SG CYS A 94 3.477 -1.884 -4.425 1.00 0.00 S ATOM 0 H CYS A 94 1.063 -0.162 -6.121 1.00 0.00 H new ATOM 0 HA CYS A 94 3.841 -0.329 -6.703 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.622 -2.190 -5.908 1.00 0.00 H new ATOM 0 HB3 CYS A 94 3.087 -2.899 -6.558 1.00 0.00 H new ATOM 0 HG CYS A 94 3.254 -2.967 -3.741 1.00 0.00 H new ATOM 499 N PRO A 95 4.048 -1.774 -8.845 1.00 0.00 N ATOM 500 CA PRO A 95 4.226 -2.231 -10.227 1.00 0.00 C ATOM 501 C PRO A 95 3.390 -3.466 -10.541 1.00 0.00 C ATOM 502 O PRO A 95 3.449 -4.004 -11.647 1.00 0.00 O ATOM 503 CB PRO A 95 5.719 -2.562 -10.301 1.00 0.00 C ATOM 504 CG PRO A 95 6.108 -2.874 -8.897 1.00 0.00 C ATOM 505 CD PRO A 95 5.251 -1.998 -8.026 1.00 0.00 C ATOM 0 HA PRO A 95 3.906 -1.480 -10.949 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.904 -3.410 -10.961 1.00 0.00 H new ATOM 0 HB3 PRO A 95 6.292 -1.722 -10.693 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.945 -3.928 -8.672 1.00 0.00 H new ATOM 0 HG3 PRO A 95 7.166 -2.673 -8.731 1.00 0.00 H new ATOM 0 HD2 PRO A 95 5.009 -2.485 -7.081 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.752 -1.061 -7.783 1.00 0.00 H new ATOM 513 N CYS A 96 2.610 -3.912 -9.562 1.00 0.00 N ATOM 514 CA CYS A 96 1.760 -5.084 -9.733 1.00 0.00 C ATOM 515 C CYS A 96 0.304 -4.676 -9.935 1.00 0.00 C ATOM 516 O CYS A 96 -0.614 -5.441 -9.638 1.00 0.00 O ATOM 517 CB CYS A 96 1.879 -6.008 -8.519 1.00 0.00 C ATOM 518 SG CYS A 96 1.765 -5.149 -6.917 1.00 0.00 S ATOM 0 H CYS A 96 2.549 -3.479 -8.641 1.00 0.00 H new ATOM 0 HA CYS A 96 2.095 -5.618 -10.622 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.094 -6.762 -8.571 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.831 -6.536 -8.569 1.00 0.00 H new ATOM 0 HG CYS A 96 1.363 -5.983 -6.005 1.00 0.00 H new ATOM 523 N LYS A 97 0.100 -3.465 -10.442 1.00 0.00 N ATOM 524 CA LYS A 97 -1.244 -2.954 -10.686 1.00 0.00 C ATOM 525 C LYS A 97 -2.027 -2.838 -9.383 1.00 0.00 C ATOM 526 O LYS A 97 -3.257 -2.887 -9.379 1.00 0.00 O ATOM 527 CB LYS A 97 -1.990 -3.867 -11.662 1.00 0.00 C ATOM 528 CG LYS A 97 -1.698 -3.565 -13.122 1.00 0.00 C ATOM 529 CD LYS A 97 -0.427 -4.255 -13.590 1.00 0.00 C ATOM 530 CE LYS A 97 -0.719 -5.639 -14.150 1.00 0.00 C ATOM 531 NZ LYS A 97 -1.286 -5.573 -15.525 1.00 0.00 N ATOM 0 H LYS A 97 0.848 -2.819 -10.692 1.00 0.00 H new ATOM 0 HA LYS A 97 -1.153 -1.960 -11.125 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -1.723 -4.903 -11.454 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.062 -3.773 -11.488 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -2.537 -3.890 -13.737 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -1.600 -2.488 -13.259 1.00 0.00 H new ATOM 0 HD2 LYS A 97 0.058 -3.647 -14.354 1.00 0.00 H new ATOM 0 HD3 LYS A 97 0.271 -4.338 -12.757 1.00 0.00 H new ATOM 0 HE2 LYS A 97 0.199 -6.226 -14.164 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -1.418 -6.156 -13.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -1.890 -6.403 -15.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -1.853 -4.707 -15.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -0.512 -5.563 -16.220 1.00 0.00 H new ATOM 545 N HIS A 98 -1.306 -2.683 -8.276 1.00 0.00 N ATOM 546 CA HIS A 98 -1.934 -2.558 -6.966 1.00 0.00 C ATOM 547 C HIS A 98 -1.639 -1.194 -6.350 1.00 0.00 C ATOM 548 O HIS A 98 -0.636 -0.560 -6.674 1.00 0.00 O ATOM 549 CB HIS A 98 -1.445 -3.668 -6.034 1.00 0.00 C ATOM 550 CG HIS A 98 -2.260 -4.921 -6.117 1.00 0.00 C ATOM 551 ND1 HIS A 98 -1.702 -6.182 -6.135 1.00 0.00 N ATOM 552 CD2 HIS A 98 -3.600 -5.104 -6.185 1.00 0.00 C ATOM 553 CE1 HIS A 98 -2.663 -7.086 -6.212 1.00 0.00 C ATOM 554 NE2 HIS A 98 -3.824 -6.457 -6.243 1.00 0.00 N ATOM 0 H HIS A 98 -0.287 -2.641 -8.261 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.012 -2.653 -7.097 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.408 -3.902 -6.274 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.460 -3.302 -5.007 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -4.353 -4.329 -6.192 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -2.523 -8.156 -6.244 1.00 0.00 H new ATOM 0 HE2 HIS A 98 -4.739 -6.904 -6.301 1.00 0.00 H new ATOM 562 N ALA A 99 -2.521 -0.748 -5.461 1.00 0.00 N ATOM 563 CA ALA A 99 -2.354 0.540 -4.799 1.00 0.00 C ATOM 564 C ALA A 99 -2.445 0.394 -3.284 1.00 0.00 C ATOM 565 O ALA A 99 -3.264 -0.369 -2.772 1.00 0.00 O ATOM 566 CB ALA A 99 -3.396 1.529 -5.300 1.00 0.00 C ATOM 0 H ALA A 99 -3.358 -1.260 -5.183 1.00 0.00 H new ATOM 0 HA ALA A 99 -1.362 0.920 -5.042 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -3.260 2.487 -4.797 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -3.282 1.664 -6.376 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -4.394 1.146 -5.086 1.00 0.00 H new ATOM 572 N PHE A 100 -1.600 1.131 -2.571 1.00 0.00 N ATOM 573 CA PHE A 100 -1.584 1.083 -1.114 1.00 0.00 C ATOM 574 C PHE A 100 -1.124 2.416 -0.530 1.00 0.00 C ATOM 575 O PHE A 100 -0.488 3.219 -1.213 1.00 0.00 O ATOM 576 CB PHE A 100 -0.667 -0.042 -0.630 1.00 0.00 C ATOM 577 CG PHE A 100 -0.989 -1.379 -1.233 1.00 0.00 C ATOM 578 CD1 PHE A 100 -2.022 -2.152 -0.728 1.00 0.00 C ATOM 579 CD2 PHE A 100 -0.258 -1.864 -2.306 1.00 0.00 C ATOM 580 CE1 PHE A 100 -2.320 -3.383 -1.281 1.00 0.00 C ATOM 581 CE2 PHE A 100 -0.552 -3.094 -2.863 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.584 -3.855 -2.349 1.00 0.00 C ATOM 0 H PHE A 100 -0.917 1.769 -2.979 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.600 0.888 -0.771 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.366 0.215 -0.866 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.737 -0.115 0.455 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -2.601 -1.788 0.108 1.00 0.00 H new ATOM 0 HD2 PHE A 100 0.551 -1.274 -2.711 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -3.128 -3.975 -0.878 1.00 0.00 H new ATOM 0 HE2 PHE A 100 0.025 -3.460 -3.700 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.814 -4.817 -2.782 1.00 0.00 H new ATOM 592 N HIS A 101 -1.452 2.645 0.737 1.00 0.00 N ATOM 593 CA HIS A 101 -1.074 3.880 1.414 1.00 0.00 C ATOM 594 C HIS A 101 0.444 4.002 1.512 1.00 0.00 C ATOM 595 O HIS A 101 1.119 3.100 2.008 1.00 0.00 O ATOM 596 CB HIS A 101 -1.692 3.931 2.811 1.00 0.00 C ATOM 597 CG HIS A 101 -3.185 4.052 2.801 1.00 0.00 C ATOM 598 ND1 HIS A 101 -4.001 3.377 3.684 1.00 0.00 N ATOM 599 CD2 HIS A 101 -4.009 4.778 2.009 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.262 3.680 3.434 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.295 4.529 2.423 1.00 0.00 N ATOM 0 H HIS A 101 -1.979 1.991 1.316 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.452 4.717 0.827 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.412 3.030 3.356 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.271 4.776 3.355 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.711 5.431 1.202 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.121 3.298 3.966 1.00 0.00 H new ATOM 0 HE2 HIS A 101 -6.138 4.934 2.016 1.00 0.00 H new ATOM 609 N ARG A 102 0.975 5.124 1.036 1.00 0.00 N ATOM 610 CA ARG A 102 2.412 5.363 1.068 1.00 0.00 C ATOM 611 C ARG A 102 2.978 5.090 2.459 1.00 0.00 C ATOM 612 O ARG A 102 4.177 4.865 2.620 1.00 0.00 O ATOM 613 CB ARG A 102 2.721 6.803 0.654 1.00 0.00 C ATOM 614 CG ARG A 102 2.874 6.986 -0.847 1.00 0.00 C ATOM 615 CD ARG A 102 4.321 6.818 -1.284 1.00 0.00 C ATOM 616 NE ARG A 102 4.698 5.412 -1.399 1.00 0.00 N ATOM 617 CZ ARG A 102 5.926 5.003 -1.699 1.00 0.00 C ATOM 618 NH1 ARG A 102 6.890 5.888 -1.911 1.00 0.00 N ATOM 619 NH2 ARG A 102 6.191 3.706 -1.786 1.00 0.00 N ATOM 0 H ARG A 102 0.431 5.882 0.624 1.00 0.00 H new ATOM 0 HA ARG A 102 2.884 4.680 0.362 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.923 7.454 1.011 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.639 7.124 1.146 1.00 0.00 H new ATOM 0 HG2 ARG A 102 2.249 6.261 -1.369 1.00 0.00 H new ATOM 0 HG3 ARG A 102 2.519 7.977 -1.132 1.00 0.00 H new ATOM 0 HD2 ARG A 102 4.470 7.313 -2.244 1.00 0.00 H new ATOM 0 HD3 ARG A 102 4.976 7.311 -0.566 1.00 0.00 H new ATOM 0 HE ARG A 102 3.980 4.705 -1.240 1.00 0.00 H new ATOM 0 HH11 ARG A 102 6.690 6.886 -1.844 1.00 0.00 H new ATOM 0 HH12 ARG A 102 7.832 5.571 -2.141 1.00 0.00 H new ATOM 0 HH21 ARG A 102 5.452 3.022 -1.623 1.00 0.00 H new ATOM 0 HH22 ARG A 102 7.134 3.392 -2.016 1.00 0.00 H new ATOM 633 N LYS A 103 2.106 5.112 3.461 1.00 0.00 N ATOM 634 CA LYS A 103 2.516 4.866 4.838 1.00 0.00 C ATOM 635 C LYS A 103 2.396 3.386 5.186 1.00 0.00 C ATOM 636 O LYS A 103 3.256 2.825 5.866 1.00 0.00 O ATOM 637 CB LYS A 103 1.666 5.698 5.802 1.00 0.00 C ATOM 638 CG LYS A 103 0.175 5.437 5.677 1.00 0.00 C ATOM 639 CD LYS A 103 -0.582 5.935 6.898 1.00 0.00 C ATOM 640 CE LYS A 103 -2.061 6.120 6.599 1.00 0.00 C ATOM 641 NZ LYS A 103 -2.838 6.453 7.825 1.00 0.00 N ATOM 0 H LYS A 103 1.110 5.298 3.345 1.00 0.00 H new ATOM 0 HA LYS A 103 3.561 5.161 4.937 1.00 0.00 H new ATOM 0 HB2 LYS A 103 1.979 5.487 6.824 1.00 0.00 H new ATOM 0 HB3 LYS A 103 1.858 6.756 5.622 1.00 0.00 H new ATOM 0 HG2 LYS A 103 -0.208 5.930 4.784 1.00 0.00 H new ATOM 0 HG3 LYS A 103 0.001 4.368 5.550 1.00 0.00 H new ATOM 0 HD2 LYS A 103 -0.461 5.226 7.717 1.00 0.00 H new ATOM 0 HD3 LYS A 103 -0.156 6.881 7.231 1.00 0.00 H new ATOM 0 HE2 LYS A 103 -2.186 6.914 5.863 1.00 0.00 H new ATOM 0 HE3 LYS A 103 -2.458 5.208 6.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 -3.841 6.571 7.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 -2.740 5.684 8.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 -2.476 7.337 8.236 1.00 0.00 H new ATOM 655 N CYS A 104 1.324 2.757 4.715 1.00 0.00 N ATOM 656 CA CYS A 104 1.091 1.342 4.974 1.00 0.00 C ATOM 657 C CYS A 104 2.085 0.477 4.205 1.00 0.00 C ATOM 658 O CYS A 104 2.714 -0.419 4.770 1.00 0.00 O ATOM 659 CB CYS A 104 -0.340 0.960 4.589 1.00 0.00 C ATOM 660 SG CYS A 104 -1.620 1.718 5.640 1.00 0.00 S ATOM 0 H CYS A 104 0.602 3.206 4.151 1.00 0.00 H new ATOM 0 HA CYS A 104 1.232 1.166 6.040 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.516 1.251 3.553 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.441 -0.124 4.637 1.00 0.00 H new ATOM 0 HG CYS A 104 -2.466 2.365 4.895 1.00 0.00 H new ATOM 665 N LEU A 105 2.222 0.751 2.912 1.00 0.00 N ATOM 666 CA LEU A 105 3.139 -0.001 2.063 1.00 0.00 C ATOM 667 C LEU A 105 4.544 -0.016 2.659 1.00 0.00 C ATOM 668 O LEU A 105 5.135 -1.079 2.853 1.00 0.00 O ATOM 669 CB LEU A 105 3.175 0.601 0.658 1.00 0.00 C ATOM 670 CG LEU A 105 3.742 -0.296 -0.443 1.00 0.00 C ATOM 671 CD1 LEU A 105 2.855 -1.514 -0.649 1.00 0.00 C ATOM 672 CD2 LEU A 105 3.893 0.483 -1.741 1.00 0.00 C ATOM 0 H LEU A 105 1.709 1.489 2.429 1.00 0.00 H new ATOM 0 HA LEU A 105 2.779 -1.028 2.002 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.160 0.885 0.380 1.00 0.00 H new ATOM 0 HB3 LEU A 105 3.765 1.517 0.692 1.00 0.00 H new ATOM 0 HG LEU A 105 4.729 -0.640 -0.133 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.274 -2.141 -1.436 1.00 0.00 H new ATOM 0 HD12 LEU A 105 2.799 -2.085 0.278 1.00 0.00 H new ATOM 0 HD13 LEU A 105 1.854 -1.191 -0.937 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.298 -0.171 -2.513 1.00 0.00 H new ATOM 0 HD22 LEU A 105 2.919 0.857 -2.056 1.00 0.00 H new ATOM 0 HD23 LEU A 105 4.571 1.322 -1.585 1.00 0.00 H new ATOM 684 N ILE A 106 5.071 1.169 2.947 1.00 0.00 N ATOM 685 CA ILE A 106 6.404 1.291 3.524 1.00 0.00 C ATOM 686 C ILE A 106 6.580 0.345 4.707 1.00 0.00 C ATOM 687 O ILE A 106 7.582 -0.364 4.805 1.00 0.00 O ATOM 688 CB ILE A 106 6.687 2.733 3.987 1.00 0.00 C ATOM 689 CG1 ILE A 106 6.820 3.663 2.779 1.00 0.00 C ATOM 690 CG2 ILE A 106 7.947 2.778 4.839 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.829 5.130 3.144 1.00 0.00 C ATOM 0 H ILE A 106 4.596 2.058 2.790 1.00 0.00 H new ATOM 0 HA ILE A 106 7.113 1.024 2.740 1.00 0.00 H new ATOM 0 HB ILE A 106 5.849 3.075 4.594 1.00 0.00 H new ATOM 0 HG12 ILE A 106 7.740 3.424 2.246 1.00 0.00 H new ATOM 0 HG13 ILE A 106 5.995 3.473 2.092 1.00 0.00 H new ATOM 0 HG21 ILE A 106 8.134 3.803 5.158 1.00 0.00 H new ATOM 0 HG22 ILE A 106 7.817 2.143 5.715 1.00 0.00 H new ATOM 0 HG23 ILE A 106 8.794 2.420 4.254 1.00 0.00 H new ATOM 0 HD11 ILE A 106 6.926 5.730 2.239 1.00 0.00 H new ATOM 0 HD12 ILE A 106 5.898 5.385 3.650 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.670 5.335 3.807 1.00 0.00 H new ATOM 703 N LYS A 107 5.599 0.339 5.603 1.00 0.00 N ATOM 704 CA LYS A 107 5.643 -0.522 6.779 1.00 0.00 C ATOM 705 C LYS A 107 5.573 -1.993 6.380 1.00 0.00 C ATOM 706 O LYS A 107 6.452 -2.782 6.728 1.00 0.00 O ATOM 707 CB LYS A 107 4.490 -0.185 7.727 1.00 0.00 C ATOM 708 CG LYS A 107 4.774 1.000 8.633 1.00 0.00 C ATOM 709 CD LYS A 107 5.542 0.580 9.876 1.00 0.00 C ATOM 710 CE LYS A 107 5.765 1.754 10.817 1.00 0.00 C ATOM 711 NZ LYS A 107 6.788 2.699 10.291 1.00 0.00 N ATOM 0 H LYS A 107 4.764 0.921 5.537 1.00 0.00 H new ATOM 0 HA LYS A 107 6.589 -0.347 7.291 1.00 0.00 H new ATOM 0 HB2 LYS A 107 3.596 0.024 7.139 1.00 0.00 H new ATOM 0 HB3 LYS A 107 4.270 -1.057 8.342 1.00 0.00 H new ATOM 0 HG2 LYS A 107 5.347 1.749 8.086 1.00 0.00 H new ATOM 0 HG3 LYS A 107 3.835 1.469 8.926 1.00 0.00 H new ATOM 0 HD2 LYS A 107 4.993 -0.205 10.396 1.00 0.00 H new ATOM 0 HD3 LYS A 107 6.504 0.158 9.585 1.00 0.00 H new ATOM 0 HE2 LYS A 107 4.824 2.284 10.966 1.00 0.00 H new ATOM 0 HE3 LYS A 107 6.080 1.383 11.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 6.911 3.485 10.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 7.693 2.200 10.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 6.475 3.073 9.372 1.00 0.00 H new ATOM 725 N TRP A 108 4.526 -2.353 5.648 1.00 0.00 N ATOM 726 CA TRP A 108 4.343 -3.729 5.201 1.00 0.00 C ATOM 727 C TRP A 108 5.569 -4.221 4.440 1.00 0.00 C ATOM 728 O TRP A 108 5.881 -5.413 4.449 1.00 0.00 O ATOM 729 CB TRP A 108 3.100 -3.839 4.316 1.00 0.00 C ATOM 730 CG TRP A 108 2.942 -5.186 3.678 1.00 0.00 C ATOM 731 CD1 TRP A 108 3.339 -5.551 2.423 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.342 -6.346 4.264 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.022 -6.868 2.194 1.00 0.00 N ATOM 734 CE2 TRP A 108 2.411 -7.379 3.308 1.00 0.00 C ATOM 735 CE3 TRP A 108 1.756 -6.615 5.504 1.00 0.00 C ATOM 736 CZ2 TRP A 108 1.914 -8.656 3.555 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.262 -7.882 5.747 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.344 -8.890 4.777 1.00 0.00 C ATOM 0 H TRP A 108 3.791 -1.712 5.351 1.00 0.00 H new ATOM 0 HA TRP A 108 4.209 -4.356 6.082 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.216 -3.623 4.916 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.150 -3.079 3.536 1.00 0.00 H new ATOM 0 HD1 TRP A 108 3.830 -4.900 1.715 1.00 0.00 H new ATOM 0 HE1 TRP A 108 3.211 -7.382 1.334 1.00 0.00 H new ATOM 0 HE3 TRP A 108 1.691 -5.846 6.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 1.976 -9.434 2.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 0.805 -8.099 6.701 1.00 0.00 H new ATOM 0 HH2 TRP A 108 0.950 -9.871 4.998 1.00 0.00 H new ATOM 749 N LEU A 109 6.262 -3.298 3.783 1.00 0.00 N ATOM 750 CA LEU A 109 7.456 -3.639 3.016 1.00 0.00 C ATOM 751 C LEU A 109 8.572 -4.125 3.935 1.00 0.00 C ATOM 752 O LEU A 109 9.302 -5.057 3.600 1.00 0.00 O ATOM 753 CB LEU A 109 7.932 -2.428 2.212 1.00 0.00 C ATOM 754 CG LEU A 109 7.227 -2.190 0.876 1.00 0.00 C ATOM 755 CD1 LEU A 109 7.866 -1.026 0.135 1.00 0.00 C ATOM 756 CD2 LEU A 109 7.261 -3.451 0.024 1.00 0.00 C ATOM 0 H LEU A 109 6.018 -2.308 3.766 1.00 0.00 H new ATOM 0 HA LEU A 109 7.200 -4.445 2.329 1.00 0.00 H new ATOM 0 HB2 LEU A 109 7.810 -1.537 2.828 1.00 0.00 H new ATOM 0 HB3 LEU A 109 8.999 -2.540 2.022 1.00 0.00 H new ATOM 0 HG LEU A 109 6.186 -1.938 1.076 1.00 0.00 H new ATOM 0 HD11 LEU A 109 7.351 -0.872 -0.813 1.00 0.00 H new ATOM 0 HD12 LEU A 109 7.789 -0.123 0.741 1.00 0.00 H new ATOM 0 HD13 LEU A 109 8.916 -1.248 -0.054 1.00 0.00 H new ATOM 0 HD21 LEU A 109 6.755 -3.264 -0.923 1.00 0.00 H new ATOM 0 HD22 LEU A 109 8.296 -3.733 -0.167 1.00 0.00 H new ATOM 0 HD23 LEU A 109 6.756 -4.260 0.552 1.00 0.00 H new ATOM 768 N GLU A 110 8.697 -3.487 5.095 1.00 0.00 N ATOM 769 CA GLU A 110 9.724 -3.856 6.062 1.00 0.00 C ATOM 770 C GLU A 110 9.557 -5.306 6.507 1.00 0.00 C ATOM 771 O GLU A 110 10.455 -6.129 6.331 1.00 0.00 O ATOM 772 CB GLU A 110 9.668 -2.929 7.278 1.00 0.00 C ATOM 773 CG GLU A 110 10.318 -1.576 7.041 1.00 0.00 C ATOM 774 CD GLU A 110 11.816 -1.599 7.275 1.00 0.00 C ATOM 775 OE1 GLU A 110 12.406 -2.699 7.235 1.00 0.00 O ATOM 776 OE2 GLU A 110 12.398 -0.516 7.497 1.00 0.00 O ATOM 0 H GLU A 110 8.100 -2.713 5.387 1.00 0.00 H new ATOM 0 HA GLU A 110 10.695 -3.752 5.579 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.626 -2.778 7.562 1.00 0.00 H new ATOM 0 HB3 GLU A 110 10.160 -3.417 8.119 1.00 0.00 H new ATOM 0 HG2 GLU A 110 10.119 -1.256 6.018 1.00 0.00 H new ATOM 0 HG3 GLU A 110 9.862 -0.838 7.701 1.00 0.00 H new ATOM 783 N VAL A 111 8.399 -5.612 7.085 1.00 0.00 N ATOM 784 CA VAL A 111 8.113 -6.962 7.555 1.00 0.00 C ATOM 785 C VAL A 111 8.190 -7.969 6.414 1.00 0.00 C ATOM 786 O VAL A 111 8.726 -9.066 6.575 1.00 0.00 O ATOM 787 CB VAL A 111 6.719 -7.045 8.205 1.00 0.00 C ATOM 788 CG1 VAL A 111 6.686 -6.251 9.502 1.00 0.00 C ATOM 789 CG2 VAL A 111 5.651 -6.552 7.241 1.00 0.00 C ATOM 0 H VAL A 111 7.644 -4.943 7.239 1.00 0.00 H new ATOM 0 HA VAL A 111 8.870 -7.205 8.301 1.00 0.00 H new ATOM 0 HB VAL A 111 6.509 -8.088 8.441 1.00 0.00 H new ATOM 0 HG11 VAL A 111 5.693 -6.321 9.947 1.00 0.00 H new ATOM 0 HG12 VAL A 111 7.424 -6.656 10.195 1.00 0.00 H new ATOM 0 HG13 VAL A 111 6.917 -5.206 9.295 1.00 0.00 H new ATOM 0 HG21 VAL A 111 4.673 -6.618 7.717 1.00 0.00 H new ATOM 0 HG22 VAL A 111 5.854 -5.516 6.972 1.00 0.00 H new ATOM 0 HG23 VAL A 111 5.659 -7.169 6.342 1.00 0.00 H new ATOM 799 N ARG A 112 7.651 -7.590 5.259 1.00 0.00 N ATOM 800 CA ARG A 112 7.659 -8.461 4.090 1.00 0.00 C ATOM 801 C ARG A 112 7.936 -7.662 2.820 1.00 0.00 C ATOM 802 O ARG A 112 7.261 -6.673 2.535 1.00 0.00 O ATOM 803 CB ARG A 112 6.321 -9.192 3.964 1.00 0.00 C ATOM 804 CG ARG A 112 6.436 -10.566 3.325 1.00 0.00 C ATOM 805 CD ARG A 112 5.272 -11.463 3.718 1.00 0.00 C ATOM 806 NE ARG A 112 5.447 -12.032 5.052 1.00 0.00 N ATOM 807 CZ ARG A 112 4.633 -12.943 5.574 1.00 0.00 C ATOM 808 NH1 ARG A 112 3.595 -13.386 4.878 1.00 0.00 N ATOM 809 NH2 ARG A 112 4.858 -13.414 6.794 1.00 0.00 N ATOM 0 H ARG A 112 7.204 -6.686 5.108 1.00 0.00 H new ATOM 0 HA ARG A 112 8.455 -9.194 4.219 1.00 0.00 H new ATOM 0 HB2 ARG A 112 5.879 -9.297 4.955 1.00 0.00 H new ATOM 0 HB3 ARG A 112 5.637 -8.582 3.373 1.00 0.00 H new ATOM 0 HG2 ARG A 112 6.467 -10.463 2.240 1.00 0.00 H new ATOM 0 HG3 ARG A 112 7.374 -11.032 3.628 1.00 0.00 H new ATOM 0 HD2 ARG A 112 4.346 -10.890 3.687 1.00 0.00 H new ATOM 0 HD3 ARG A 112 5.173 -12.268 2.990 1.00 0.00 H new ATOM 0 HE ARG A 112 6.237 -11.713 5.613 1.00 0.00 H new ATOM 0 HH11 ARG A 112 3.420 -13.027 3.939 1.00 0.00 H new ATOM 0 HH12 ARG A 112 2.972 -14.085 5.281 1.00 0.00 H new ATOM 0 HH21 ARG A 112 5.656 -13.077 7.332 1.00 0.00 H new ATOM 0 HH22 ARG A 112 4.233 -14.113 7.194 1.00 0.00 H new ATOM 823 N LYS A 113 8.934 -8.099 2.059 1.00 0.00 N ATOM 824 CA LYS A 113 9.301 -7.427 0.818 1.00 0.00 C ATOM 825 C LYS A 113 8.430 -7.906 -0.339 1.00 0.00 C ATOM 826 O LYS A 113 8.932 -8.230 -1.415 1.00 0.00 O ATOM 827 CB LYS A 113 10.776 -7.677 0.496 1.00 0.00 C ATOM 828 CG LYS A 113 11.331 -6.750 -0.572 1.00 0.00 C ATOM 829 CD LYS A 113 11.903 -5.479 0.035 1.00 0.00 C ATOM 830 CE LYS A 113 10.885 -4.350 0.025 1.00 0.00 C ATOM 831 NZ LYS A 113 10.973 -3.534 -1.217 1.00 0.00 N ATOM 0 H LYS A 113 9.503 -8.916 2.280 1.00 0.00 H new ATOM 0 HA LYS A 113 9.140 -6.357 0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 113 11.363 -7.561 1.407 1.00 0.00 H new ATOM 0 HB3 LYS A 113 10.898 -8.709 0.168 1.00 0.00 H new ATOM 0 HG2 LYS A 113 12.108 -7.267 -1.136 1.00 0.00 H new ATOM 0 HG3 LYS A 113 10.542 -6.494 -1.279 1.00 0.00 H new ATOM 0 HD2 LYS A 113 12.221 -5.675 1.059 1.00 0.00 H new ATOM 0 HD3 LYS A 113 12.790 -5.176 -0.522 1.00 0.00 H new ATOM 0 HE2 LYS A 113 9.881 -4.765 0.116 1.00 0.00 H new ATOM 0 HE3 LYS A 113 11.045 -3.709 0.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 10.263 -2.775 -1.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 11.923 -3.117 -1.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 10.795 -4.140 -2.044 1.00 0.00 H new ATOM 845 N VAL A 114 7.121 -7.946 -0.110 1.00 0.00 N ATOM 846 CA VAL A 114 6.179 -8.383 -1.135 1.00 0.00 C ATOM 847 C VAL A 114 4.840 -7.669 -0.990 1.00 0.00 C ATOM 848 O VAL A 114 4.601 -6.968 -0.006 1.00 0.00 O ATOM 849 CB VAL A 114 5.948 -9.904 -1.072 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.271 -10.650 -1.150 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.191 -10.276 0.194 1.00 0.00 C ATOM 0 H VAL A 114 6.689 -7.681 0.775 1.00 0.00 H new ATOM 0 HA VAL A 114 6.619 -8.130 -2.099 1.00 0.00 H new ATOM 0 HB VAL A 114 5.343 -10.197 -1.930 1.00 0.00 H new ATOM 0 HG11 VAL A 114 7.087 -11.723 -1.104 1.00 0.00 H new ATOM 0 HG12 VAL A 114 7.771 -10.408 -2.088 1.00 0.00 H new ATOM 0 HG13 VAL A 114 7.905 -10.355 -0.314 1.00 0.00 H new ATOM 0 HG21 VAL A 114 5.037 -11.355 0.222 1.00 0.00 H new ATOM 0 HG22 VAL A 114 5.768 -9.969 1.066 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.225 -9.771 0.202 1.00 0.00 H new ATOM 861 N CYS A 115 3.968 -7.853 -1.975 1.00 0.00 N ATOM 862 CA CYS A 115 2.651 -7.228 -1.959 1.00 0.00 C ATOM 863 C CYS A 115 1.700 -7.986 -1.037 1.00 0.00 C ATOM 864 O CYS A 115 1.613 -9.213 -1.068 1.00 0.00 O ATOM 865 CB CYS A 115 2.072 -7.173 -3.374 1.00 0.00 C ATOM 866 SG CYS A 115 0.659 -6.037 -3.556 1.00 0.00 S ATOM 0 H CYS A 115 4.150 -8.431 -2.796 1.00 0.00 H new ATOM 0 HA CYS A 115 2.763 -6.212 -1.580 1.00 0.00 H new ATOM 0 HB2 CYS A 115 2.859 -6.871 -4.065 1.00 0.00 H new ATOM 0 HB3 CYS A 115 1.759 -8.175 -3.666 1.00 0.00 H new ATOM 0 HG CYS A 115 0.976 -4.870 -3.078 1.00 0.00 H new ATOM 871 N PRO A 116 0.970 -7.238 -0.196 1.00 0.00 N ATOM 872 CA PRO A 116 0.012 -7.818 0.750 1.00 0.00 C ATOM 873 C PRO A 116 -1.211 -8.402 0.052 1.00 0.00 C ATOM 874 O PRO A 116 -2.170 -8.819 0.703 1.00 0.00 O ATOM 875 CB PRO A 116 -0.388 -6.626 1.623 1.00 0.00 C ATOM 876 CG PRO A 116 -0.156 -5.431 0.764 1.00 0.00 C ATOM 877 CD PRO A 116 1.024 -5.769 -0.105 1.00 0.00 C ATOM 0 HA PRO A 116 0.442 -8.649 1.309 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.431 -6.694 1.932 1.00 0.00 H new ATOM 0 HB3 PRO A 116 0.212 -6.582 2.532 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -1.035 -5.208 0.159 1.00 0.00 H new ATOM 0 HG3 PRO A 116 0.046 -4.548 1.370 1.00 0.00 H new ATOM 0 HD2 PRO A 116 0.947 -5.302 -1.087 1.00 0.00 H new ATOM 0 HD3 PRO A 116 1.960 -5.428 0.337 1.00 0.00 H new ATOM 885 N LEU A 117 -1.171 -8.429 -1.276 1.00 0.00 N ATOM 886 CA LEU A 117 -2.277 -8.964 -2.063 1.00 0.00 C ATOM 887 C LEU A 117 -1.796 -10.067 -3.000 1.00 0.00 C ATOM 888 O LEU A 117 -2.010 -11.252 -2.743 1.00 0.00 O ATOM 889 CB LEU A 117 -2.941 -7.847 -2.870 1.00 0.00 C ATOM 890 CG LEU A 117 -3.867 -6.914 -2.090 1.00 0.00 C ATOM 891 CD1 LEU A 117 -4.411 -5.820 -2.996 1.00 0.00 C ATOM 892 CD2 LEU A 117 -5.007 -7.700 -1.458 1.00 0.00 C ATOM 0 H LEU A 117 -0.386 -8.087 -1.830 1.00 0.00 H new ATOM 0 HA LEU A 117 -3.007 -9.391 -1.375 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -2.158 -7.246 -3.332 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.513 -8.301 -3.679 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.290 -6.444 -1.294 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -5.068 -5.166 -2.423 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -3.583 -5.238 -3.401 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.972 -6.271 -3.814 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -5.656 -7.020 -0.907 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.582 -8.198 -2.239 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -4.600 -8.446 -0.775 1.00 0.00 H new ATOM 904 N CYS A 118 -1.142 -9.670 -4.086 1.00 0.00 N ATOM 905 CA CYS A 118 -0.628 -10.623 -5.061 1.00 0.00 C ATOM 906 C CYS A 118 0.556 -11.400 -4.491 1.00 0.00 C ATOM 907 O CYS A 118 1.095 -12.295 -5.140 1.00 0.00 O ATOM 908 CB CYS A 118 -0.208 -9.899 -6.342 1.00 0.00 C ATOM 909 SG CYS A 118 1.078 -8.633 -6.092 1.00 0.00 S ATOM 0 H CYS A 118 -0.955 -8.693 -4.313 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.424 -11.329 -5.296 1.00 0.00 H new ATOM 0 HB2 CYS A 118 0.156 -10.634 -7.060 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -1.085 -9.428 -6.785 1.00 0.00 H new ATOM 0 HG CYS A 118 0.641 -7.727 -5.269 1.00 0.00 H new ATOM 914 N ASN A 119 0.954 -11.049 -3.273 1.00 0.00 N ATOM 915 CA ASN A 119 2.074 -11.712 -2.615 1.00 0.00 C ATOM 916 C ASN A 119 3.261 -11.846 -3.564 1.00 0.00 C ATOM 917 O ASN A 119 3.847 -12.920 -3.693 1.00 0.00 O ATOM 918 CB ASN A 119 1.651 -13.094 -2.111 1.00 0.00 C ATOM 919 CG ASN A 119 0.950 -13.909 -3.180 1.00 0.00 C ATOM 920 OD1 ASN A 119 1.592 -14.609 -3.963 1.00 0.00 O ATOM 921 ND2 ASN A 119 -0.375 -13.821 -3.217 1.00 0.00 N ATOM 0 H ASN A 119 0.518 -10.310 -2.722 1.00 0.00 H new ATOM 0 HA ASN A 119 2.378 -11.100 -1.766 1.00 0.00 H new ATOM 0 HB2 ASN A 119 2.531 -13.636 -1.763 1.00 0.00 H new ATOM 0 HB3 ASN A 119 0.988 -12.978 -1.253 1.00 0.00 H new ATOM 0 HD21 ASN A 119 -0.902 -14.347 -3.915 1.00 0.00 H new ATOM 0 HD22 ASN A 119 -0.866 -13.228 -2.548 1.00 0.00 H new ATOM 928 N MET A 120 3.610 -10.747 -4.225 1.00 0.00 N ATOM 929 CA MET A 120 4.728 -10.742 -5.161 1.00 0.00 C ATOM 930 C MET A 120 5.757 -9.685 -4.772 1.00 0.00 C ATOM 931 O MET A 120 5.419 -8.558 -4.411 1.00 0.00 O ATOM 932 CB MET A 120 4.228 -10.484 -6.584 1.00 0.00 C ATOM 933 CG MET A 120 5.347 -10.331 -7.602 1.00 0.00 C ATOM 934 SD MET A 120 5.766 -11.886 -8.413 1.00 0.00 S ATOM 935 CE MET A 120 4.294 -12.164 -9.394 1.00 0.00 C ATOM 0 H MET A 120 3.135 -9.849 -4.130 1.00 0.00 H new ATOM 0 HA MET A 120 5.206 -11.721 -5.123 1.00 0.00 H new ATOM 0 HB2 MET A 120 3.581 -11.307 -6.888 1.00 0.00 H new ATOM 0 HB3 MET A 120 3.618 -9.581 -6.588 1.00 0.00 H new ATOM 0 HG2 MET A 120 5.050 -9.601 -8.355 1.00 0.00 H new ATOM 0 HG3 MET A 120 6.233 -9.934 -7.106 1.00 0.00 H new ATOM 0 HE1 MET A 120 4.541 -12.791 -10.251 1.00 0.00 H new ATOM 0 HE2 MET A 120 3.540 -12.663 -8.785 1.00 0.00 H new ATOM 0 HE3 MET A 120 3.904 -11.208 -9.744 1.00 0.00 H new ATOM 945 N PRO A 121 7.044 -10.055 -4.847 1.00 0.00 N ATOM 946 CA PRO A 121 8.148 -9.153 -4.507 1.00 0.00 C ATOM 947 C PRO A 121 8.311 -8.028 -5.523 1.00 0.00 C ATOM 948 O PRO A 121 8.761 -8.252 -6.646 1.00 0.00 O ATOM 949 CB PRO A 121 9.374 -10.071 -4.524 1.00 0.00 C ATOM 950 CG PRO A 121 9.001 -11.184 -5.442 1.00 0.00 C ATOM 951 CD PRO A 121 7.520 -11.383 -5.270 1.00 0.00 C ATOM 0 HA PRO A 121 7.986 -8.652 -3.552 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.259 -9.543 -4.880 1.00 0.00 H new ATOM 0 HB3 PRO A 121 9.605 -10.442 -3.525 1.00 0.00 H new ATOM 0 HG2 PRO A 121 9.244 -10.936 -6.475 1.00 0.00 H new ATOM 0 HG3 PRO A 121 9.548 -12.094 -5.195 1.00 0.00 H new ATOM 0 HD2 PRO A 121 7.047 -11.702 -6.199 1.00 0.00 H new ATOM 0 HD3 PRO A 121 7.301 -12.145 -4.522 1.00 0.00 H new