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 155:sc= -1.1 USER MOD Set 1.2: A 98 HIS :FLIP no HE2:sc= -0.963 F(o=-5.3,f=-3.4) USER MOD Set 1.3: A 115 CYS SG : rot 47:sc= -0.476 USER MOD Set 1.4: A 118 CYS SG : rot -54:sc= -0.877 USER MOD Set 2.1: A 78 CYS SG : rot 146:sc= 0.301 USER MOD Set 2.2: A 81 CYS SG : rot -56:sc= -0.872 USER MOD Set 2.3: A 101 HIS : no HD1:sc= 0.0544 K(o=-1.9,f=-2.5) USER MOD Set 2.4: A 104 CYS SG : rot -173:sc= -1.38 USER MOD Single : A 86 LYS NZ :NH3+ -137:sc= -0.849 (180deg=-2.74!) USER MOD Single : A 94 CYS SG : rot 180:sc= 0 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 107 LYS NZ :NH3+ -160:sc= -0.0362 (180deg=-0.267) USER MOD Single : A 113 LYS NZ :NH3+ -158:sc= -0.0737 (180deg=-0.455) USER MOD Single : A 119 ASN : amide:sc= -0.133 K(o=-0.13,f=-1.6!) USER MOD Single : A 120 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -10.277 -1.256 -1.568 1.00 0.00 N ATOM 226 CA LEU A 77 -9.961 -1.021 -0.163 1.00 0.00 C ATOM 227 C LEU A 77 -8.590 -1.590 0.189 1.00 0.00 C ATOM 228 O LEU A 77 -8.265 -2.721 -0.172 1.00 0.00 O ATOM 229 CB LEU A 77 -11.031 -1.647 0.732 1.00 0.00 C ATOM 230 CG LEU A 77 -12.480 -1.459 0.280 1.00 0.00 C ATOM 231 CD1 LEU A 77 -13.394 -2.442 0.994 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.934 -0.028 0.528 1.00 0.00 C ATOM 0 HA LEU A 77 -9.941 0.056 0.005 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.832 -2.716 0.809 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.927 -1.230 1.734 1.00 0.00 H new ATOM 0 HG LEU A 77 -12.535 -1.656 -0.791 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -14.421 -2.293 0.660 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -13.082 -3.461 0.765 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -13.336 -2.278 2.070 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -13.967 0.088 0.201 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -12.863 0.197 1.592 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -12.297 0.658 -0.031 1.00 0.00 H new ATOM 244 N CYS A 78 -7.792 -0.799 0.898 1.00 0.00 N ATOM 245 CA CYS A 78 -6.456 -1.224 1.301 1.00 0.00 C ATOM 246 C CYS A 78 -6.469 -2.671 1.786 1.00 0.00 C ATOM 247 O CYS A 78 -7.526 -3.229 2.078 1.00 0.00 O ATOM 248 CB CYS A 78 -5.919 -0.309 2.404 1.00 0.00 C ATOM 249 SG CYS A 78 -4.133 -0.489 2.714 1.00 0.00 S ATOM 0 H CYS A 78 -8.047 0.140 1.205 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.802 -1.157 0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -6.128 0.727 2.136 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.460 -0.515 3.328 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.630 0.665 3.038 1.00 0.00 H new ATOM 254 N ALA A 79 -5.286 -3.271 1.870 1.00 0.00 N ATOM 255 CA ALA A 79 -5.161 -4.651 2.322 1.00 0.00 C ATOM 256 C ALA A 79 -4.467 -4.724 3.678 1.00 0.00 C ATOM 257 O ALA A 79 -4.809 -5.556 4.518 1.00 0.00 O ATOM 258 CB ALA A 79 -4.401 -5.476 1.293 1.00 0.00 C ATOM 0 H ALA A 79 -4.401 -2.823 1.631 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.164 -5.063 2.434 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.315 -6.505 1.643 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -4.938 -5.459 0.345 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.405 -5.056 1.153 1.00 0.00 H new ATOM 264 N VAL A 80 -3.489 -3.847 3.885 1.00 0.00 N ATOM 265 CA VAL A 80 -2.747 -3.812 5.139 1.00 0.00 C ATOM 266 C VAL A 80 -3.634 -3.352 6.290 1.00 0.00 C ATOM 267 O VAL A 80 -3.860 -4.091 7.249 1.00 0.00 O ATOM 268 CB VAL A 80 -1.525 -2.880 5.042 1.00 0.00 C ATOM 269 CG1 VAL A 80 -0.762 -2.860 6.358 1.00 0.00 C ATOM 270 CG2 VAL A 80 -0.618 -3.307 3.898 1.00 0.00 C ATOM 0 H VAL A 80 -3.193 -3.152 3.200 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.405 -4.829 5.333 1.00 0.00 H new ATOM 0 HB VAL A 80 -1.877 -1.869 4.838 1.00 0.00 H new ATOM 0 HG11 VAL A 80 0.098 -2.196 6.270 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.417 -2.502 7.153 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.420 -3.867 6.596 1.00 0.00 H new ATOM 0 HG21 VAL A 80 0.240 -2.637 3.845 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.272 -4.327 4.069 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.171 -3.264 2.960 1.00 0.00 H new ATOM 280 N CYS A 81 -4.136 -2.125 6.189 1.00 0.00 N ATOM 281 CA CYS A 81 -4.999 -1.564 7.221 1.00 0.00 C ATOM 282 C CYS A 81 -6.463 -1.896 6.945 1.00 0.00 C ATOM 283 O CYS A 81 -7.275 -1.989 7.867 1.00 0.00 O ATOM 284 CB CYS A 81 -4.815 -0.047 7.300 1.00 0.00 C ATOM 285 SG CYS A 81 -5.518 0.862 5.887 1.00 0.00 S ATOM 0 H CYS A 81 -3.959 -1.500 5.402 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.717 -2.008 8.176 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.276 0.317 8.218 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -3.750 0.176 7.368 1.00 0.00 H new ATOM 0 HG CYS A 81 -5.014 0.401 4.781 1.00 0.00 H new ATOM 290 N LEU A 82 -6.793 -2.074 5.670 1.00 0.00 N ATOM 291 CA LEU A 82 -8.159 -2.396 5.272 1.00 0.00 C ATOM 292 C LEU A 82 -9.098 -1.226 5.551 1.00 0.00 C ATOM 293 O LEU A 82 -10.117 -1.384 6.222 1.00 0.00 O ATOM 294 CB LEU A 82 -8.646 -3.643 6.010 1.00 0.00 C ATOM 295 CG LEU A 82 -7.724 -4.861 5.951 1.00 0.00 C ATOM 296 CD1 LEU A 82 -7.983 -5.785 7.131 1.00 0.00 C ATOM 297 CD2 LEU A 82 -7.908 -5.607 4.638 1.00 0.00 C ATOM 0 H LEU A 82 -6.134 -2.001 4.895 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.162 -2.592 4.200 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -8.804 -3.383 7.057 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -9.616 -3.927 5.602 1.00 0.00 H new ATOM 0 HG LEU A 82 -6.692 -4.514 6.007 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -7.317 -6.646 7.072 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -7.799 -5.248 8.061 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.019 -6.124 7.107 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -7.244 -6.471 4.614 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -8.942 -5.942 4.552 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -7.671 -4.944 3.806 1.00 0.00 H new ATOM 309 N GLU A 83 -8.747 -0.055 5.029 1.00 0.00 N ATOM 310 CA GLU A 83 -9.560 1.140 5.222 1.00 0.00 C ATOM 311 C GLU A 83 -9.752 1.886 3.904 1.00 0.00 C ATOM 312 O GLU A 83 -8.798 2.103 3.157 1.00 0.00 O ATOM 313 CB GLU A 83 -8.911 2.065 6.254 1.00 0.00 C ATOM 314 CG GLU A 83 -9.266 1.718 7.690 1.00 0.00 C ATOM 315 CD GLU A 83 -8.408 2.457 8.698 1.00 0.00 C ATOM 316 OE1 GLU A 83 -8.549 3.693 8.806 1.00 0.00 O ATOM 317 OE2 GLU A 83 -7.594 1.799 9.380 1.00 0.00 O ATOM 0 H GLU A 83 -7.906 0.092 4.470 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.538 0.827 5.589 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -7.828 2.024 6.136 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.215 3.092 6.051 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -10.315 1.955 7.868 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -9.152 0.644 7.839 1.00 0.00 H new ATOM 324 N ASP A 84 -10.991 2.275 3.627 1.00 0.00 N ATOM 325 CA ASP A 84 -11.310 2.996 2.400 1.00 0.00 C ATOM 326 C ASP A 84 -10.242 4.041 2.092 1.00 0.00 C ATOM 327 O ASP A 84 -9.966 4.922 2.907 1.00 0.00 O ATOM 328 CB ASP A 84 -12.679 3.668 2.519 1.00 0.00 C ATOM 329 CG ASP A 84 -12.797 4.525 3.764 1.00 0.00 C ATOM 330 OD1 ASP A 84 -13.144 3.976 4.831 1.00 0.00 O ATOM 331 OD2 ASP A 84 -12.542 5.743 3.672 1.00 0.00 O ATOM 0 H ASP A 84 -11.791 2.103 4.235 1.00 0.00 H new ATOM 0 HA ASP A 84 -11.337 2.277 1.581 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -12.855 4.286 1.638 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -13.456 2.903 2.533 1.00 0.00 H new ATOM 336 N PHE A 85 -9.642 3.936 0.910 1.00 0.00 N ATOM 337 CA PHE A 85 -8.603 4.871 0.495 1.00 0.00 C ATOM 338 C PHE A 85 -9.122 6.306 0.515 1.00 0.00 C ATOM 339 O PHE A 85 -10.263 6.571 0.137 1.00 0.00 O ATOM 340 CB PHE A 85 -8.101 4.518 -0.907 1.00 0.00 C ATOM 341 CG PHE A 85 -7.209 3.310 -0.937 1.00 0.00 C ATOM 342 CD1 PHE A 85 -5.888 3.397 -0.529 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.692 2.087 -1.375 1.00 0.00 C ATOM 344 CE1 PHE A 85 -5.064 2.287 -0.556 1.00 0.00 C ATOM 345 CE2 PHE A 85 -6.873 0.974 -1.403 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.558 1.074 -0.995 1.00 0.00 C ATOM 0 H PHE A 85 -9.858 3.213 0.224 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.776 4.793 1.201 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -8.958 4.344 -1.558 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -7.559 5.371 -1.316 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -5.497 4.343 -0.186 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -8.719 2.003 -1.698 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -4.036 2.368 -0.234 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -7.262 0.026 -1.744 1.00 0.00 H new ATOM 0 HZ PHE A 85 -4.917 0.205 -1.019 1.00 0.00 H new ATOM 356 N LYS A 86 -8.275 7.228 0.960 1.00 0.00 N ATOM 357 CA LYS A 86 -8.645 8.637 1.030 1.00 0.00 C ATOM 358 C LYS A 86 -7.687 9.493 0.209 1.00 0.00 C ATOM 359 O LYS A 86 -6.496 9.201 0.097 1.00 0.00 O ATOM 360 CB LYS A 86 -8.651 9.112 2.485 1.00 0.00 C ATOM 361 CG LYS A 86 -9.670 8.396 3.355 1.00 0.00 C ATOM 362 CD LYS A 86 -9.864 9.104 4.685 1.00 0.00 C ATOM 363 CE LYS A 86 -10.953 10.163 4.598 1.00 0.00 C ATOM 364 NZ LYS A 86 -10.411 11.483 4.170 1.00 0.00 N ATOM 0 H LYS A 86 -7.327 7.025 1.278 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.647 8.745 0.615 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -7.658 8.967 2.910 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -8.855 10.183 2.508 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -10.623 8.340 2.829 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -9.343 7.371 3.532 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -10.124 8.375 5.452 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -8.927 9.568 4.992 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -11.719 9.839 3.893 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -11.437 10.267 5.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -10.835 12.236 4.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -9.378 11.491 4.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -10.641 11.644 3.169 1.00 0.00 H new ATOM 378 N PRO A 87 -8.215 10.576 -0.380 1.00 0.00 N ATOM 379 CA PRO A 87 -7.423 11.498 -1.199 1.00 0.00 C ATOM 380 C PRO A 87 -6.435 12.310 -0.369 1.00 0.00 C ATOM 381 O PRO A 87 -5.322 12.593 -0.812 1.00 0.00 O ATOM 382 CB PRO A 87 -8.478 12.414 -1.823 1.00 0.00 C ATOM 383 CG PRO A 87 -9.626 12.370 -0.875 1.00 0.00 C ATOM 384 CD PRO A 87 -9.627 10.985 -0.289 1.00 0.00 C ATOM 0 HA PRO A 87 -6.811 10.970 -1.930 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -8.101 13.430 -1.941 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -8.769 12.065 -2.814 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.517 13.124 -0.095 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -10.565 12.577 -1.389 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -9.980 10.985 0.742 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -10.277 10.312 -0.848 1.00 0.00 H new ATOM 392 N ARG A 88 -6.850 12.682 0.838 1.00 0.00 N ATOM 393 CA ARG A 88 -6.001 13.462 1.730 1.00 0.00 C ATOM 394 C ARG A 88 -4.613 12.840 1.843 1.00 0.00 C ATOM 395 O ARG A 88 -3.605 13.546 1.863 1.00 0.00 O ATOM 396 CB ARG A 88 -6.640 13.564 3.117 1.00 0.00 C ATOM 397 CG ARG A 88 -7.993 14.256 3.114 1.00 0.00 C ATOM 398 CD ARG A 88 -8.575 14.346 4.516 1.00 0.00 C ATOM 399 NE ARG A 88 -9.594 15.388 4.621 1.00 0.00 N ATOM 400 CZ ARG A 88 -9.920 15.985 5.761 1.00 0.00 C ATOM 401 NH1 ARG A 88 -9.311 15.645 6.889 1.00 0.00 N ATOM 402 NH2 ARG A 88 -10.857 16.924 5.776 1.00 0.00 N ATOM 0 H ARG A 88 -7.768 12.456 1.220 1.00 0.00 H new ATOM 0 HA ARG A 88 -5.898 14.462 1.309 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -6.755 12.562 3.530 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -5.965 14.106 3.780 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -7.890 15.258 2.697 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -8.681 13.711 2.468 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -9.010 13.385 4.790 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -7.775 14.548 5.228 1.00 0.00 H new ATOM 0 HE ARG A 88 -10.082 15.672 3.771 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -8.590 14.923 6.882 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -9.563 16.105 7.764 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -11.328 17.188 4.911 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -11.106 17.382 6.653 1.00 0.00 H new ATOM 416 N ASP A 89 -4.569 11.514 1.916 1.00 0.00 N ATOM 417 CA ASP A 89 -3.304 10.796 2.026 1.00 0.00 C ATOM 418 C ASP A 89 -2.814 10.345 0.654 1.00 0.00 C ATOM 419 O ASP A 89 -3.608 9.953 -0.200 1.00 0.00 O ATOM 420 CB ASP A 89 -3.459 9.586 2.949 1.00 0.00 C ATOM 421 CG ASP A 89 -2.133 9.115 3.513 1.00 0.00 C ATOM 422 OD1 ASP A 89 -1.336 9.971 3.951 1.00 0.00 O ATOM 423 OD2 ASP A 89 -1.892 7.890 3.518 1.00 0.00 O ATOM 0 H ASP A 89 -5.394 10.915 1.901 1.00 0.00 H new ATOM 0 HA ASP A 89 -2.565 11.475 2.451 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -4.129 9.842 3.770 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -3.927 8.770 2.398 1.00 0.00 H new ATOM 428 N GLU A 90 -1.502 10.404 0.451 1.00 0.00 N ATOM 429 CA GLU A 90 -0.907 10.004 -0.819 1.00 0.00 C ATOM 430 C GLU A 90 -1.051 8.500 -1.036 1.00 0.00 C ATOM 431 O GLU A 90 -1.048 7.720 -0.083 1.00 0.00 O ATOM 432 CB GLU A 90 0.570 10.398 -0.862 1.00 0.00 C ATOM 433 CG GLU A 90 0.808 11.817 -1.351 1.00 0.00 C ATOM 434 CD GLU A 90 2.279 12.125 -1.554 1.00 0.00 C ATOM 435 OE1 GLU A 90 3.054 11.180 -1.811 1.00 0.00 O ATOM 436 OE2 GLU A 90 2.654 13.312 -1.457 1.00 0.00 O ATOM 0 H GLU A 90 -0.831 10.725 1.149 1.00 0.00 H new ATOM 0 HA GLU A 90 -1.436 10.522 -1.619 1.00 0.00 H new ATOM 0 HB2 GLU A 90 0.995 10.291 0.136 1.00 0.00 H new ATOM 0 HB3 GLU A 90 1.103 9.704 -1.512 1.00 0.00 H new ATOM 0 HG2 GLU A 90 0.276 11.968 -2.290 1.00 0.00 H new ATOM 0 HG3 GLU A 90 0.389 12.520 -0.631 1.00 0.00 H new ATOM 443 N LEU A 91 -1.177 8.100 -2.297 1.00 0.00 N ATOM 444 CA LEU A 91 -1.323 6.690 -2.641 1.00 0.00 C ATOM 445 C LEU A 91 -0.188 6.232 -3.552 1.00 0.00 C ATOM 446 O LEU A 91 0.066 6.833 -4.595 1.00 0.00 O ATOM 447 CB LEU A 91 -2.669 6.448 -3.325 1.00 0.00 C ATOM 448 CG LEU A 91 -3.902 6.966 -2.582 1.00 0.00 C ATOM 449 CD1 LEU A 91 -5.059 7.171 -3.547 1.00 0.00 C ATOM 450 CD2 LEU A 91 -4.296 6.006 -1.469 1.00 0.00 C ATOM 0 H LEU A 91 -1.181 8.732 -3.098 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.282 6.110 -1.719 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -2.642 6.912 -4.311 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -2.787 5.376 -3.481 1.00 0.00 H new ATOM 0 HG LEU A 91 -3.655 7.928 -2.134 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -5.927 7.540 -3.001 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -4.774 7.897 -4.308 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -5.307 6.223 -4.025 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -5.175 6.390 -0.951 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -4.524 5.029 -1.895 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -3.472 5.910 -0.762 1.00 0.00 H new ATOM 462 N GLY A 92 0.491 5.162 -3.151 1.00 0.00 N ATOM 463 CA GLY A 92 1.590 4.640 -3.943 1.00 0.00 C ATOM 464 C GLY A 92 1.177 3.458 -4.798 1.00 0.00 C ATOM 465 O GLY A 92 0.711 2.443 -4.282 1.00 0.00 O ATOM 0 H GLY A 92 0.300 4.647 -2.292 1.00 0.00 H new ATOM 0 HA2 GLY A 92 1.979 5.431 -4.585 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.401 4.339 -3.280 1.00 0.00 H new ATOM 469 N ILE A 93 1.348 3.591 -6.109 1.00 0.00 N ATOM 470 CA ILE A 93 0.989 2.526 -7.037 1.00 0.00 C ATOM 471 C ILE A 93 2.161 1.577 -7.265 1.00 0.00 C ATOM 472 O ILE A 93 3.298 2.013 -7.451 1.00 0.00 O ATOM 473 CB ILE A 93 0.531 3.093 -8.395 1.00 0.00 C ATOM 474 CG1 ILE A 93 -0.675 4.014 -8.206 1.00 0.00 C ATOM 475 CG2 ILE A 93 0.196 1.961 -9.355 1.00 0.00 C ATOM 476 CD1 ILE A 93 -0.300 5.457 -7.948 1.00 0.00 C ATOM 0 H ILE A 93 1.733 4.425 -6.552 1.00 0.00 H new ATOM 0 HA ILE A 93 0.163 1.978 -6.584 1.00 0.00 H new ATOM 0 HB ILE A 93 1.346 3.677 -8.823 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -1.303 3.964 -9.096 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -1.274 3.648 -7.372 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -0.126 2.377 -10.310 1.00 0.00 H new ATOM 0 HG22 ILE A 93 1.079 1.341 -9.509 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -0.606 1.353 -8.935 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -1.205 6.052 -7.824 1.00 0.00 H new ATOM 0 HD12 ILE A 93 0.303 5.520 -7.042 1.00 0.00 H new ATOM 0 HD13 ILE A 93 0.273 5.841 -8.792 1.00 0.00 H new ATOM 488 N CYS A 94 1.876 0.280 -7.250 1.00 0.00 N ATOM 489 CA CYS A 94 2.907 -0.731 -7.456 1.00 0.00 C ATOM 490 C CYS A 94 2.859 -1.274 -8.881 1.00 0.00 C ATOM 491 O CYS A 94 1.866 -1.128 -9.594 1.00 0.00 O ATOM 492 CB CYS A 94 2.735 -1.875 -6.455 1.00 0.00 C ATOM 493 SG CYS A 94 3.663 -1.657 -4.919 1.00 0.00 S ATOM 0 H CYS A 94 0.940 -0.096 -7.097 1.00 0.00 H new ATOM 0 HA CYS A 94 3.878 -0.262 -7.298 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.677 -1.978 -6.216 1.00 0.00 H new ATOM 0 HB3 CYS A 94 3.048 -2.807 -6.927 1.00 0.00 H new ATOM 0 HG CYS A 94 3.452 -2.673 -4.136 1.00 0.00 H new ATOM 499 N PRO A 95 3.957 -1.916 -9.307 1.00 0.00 N ATOM 500 CA PRO A 95 4.066 -2.492 -10.650 1.00 0.00 C ATOM 501 C PRO A 95 3.165 -3.709 -10.833 1.00 0.00 C ATOM 502 O PRO A 95 3.182 -4.354 -11.882 1.00 0.00 O ATOM 503 CB PRO A 95 5.539 -2.898 -10.744 1.00 0.00 C ATOM 504 CG PRO A 95 5.964 -3.111 -9.332 1.00 0.00 C ATOM 505 CD PRO A 95 5.178 -2.127 -8.510 1.00 0.00 C ATOM 0 HA PRO A 95 3.754 -1.788 -11.422 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.663 -3.805 -11.336 1.00 0.00 H new ATOM 0 HB3 PRO A 95 6.134 -2.121 -11.224 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.763 -4.134 -9.014 1.00 0.00 H new ATOM 0 HG3 PRO A 95 7.036 -2.947 -9.218 1.00 0.00 H new ATOM 0 HD2 PRO A 95 4.949 -2.522 -7.520 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.727 -1.197 -8.362 1.00 0.00 H new ATOM 513 N CYS A 96 2.380 -4.018 -9.806 1.00 0.00 N ATOM 514 CA CYS A 96 1.472 -5.158 -9.853 1.00 0.00 C ATOM 515 C CYS A 96 0.018 -4.695 -9.844 1.00 0.00 C ATOM 516 O CYS A 96 -0.861 -5.383 -9.323 1.00 0.00 O ATOM 517 CB CYS A 96 1.730 -6.091 -8.668 1.00 0.00 C ATOM 518 SG CYS A 96 1.614 -5.277 -7.043 1.00 0.00 S ATOM 0 H CYS A 96 2.354 -3.495 -8.931 1.00 0.00 H new ATOM 0 HA CYS A 96 1.656 -5.701 -10.780 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.014 -6.912 -8.703 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.723 -6.529 -8.773 1.00 0.00 H new ATOM 0 HG CYS A 96 1.312 -6.159 -6.137 1.00 0.00 H new ATOM 523 N LYS A 97 -0.229 -3.526 -10.423 1.00 0.00 N ATOM 524 CA LYS A 97 -1.576 -2.970 -10.484 1.00 0.00 C ATOM 525 C LYS A 97 -2.236 -2.992 -9.109 1.00 0.00 C ATOM 526 O LYS A 97 -3.412 -3.335 -8.980 1.00 0.00 O ATOM 527 CB LYS A 97 -2.428 -3.755 -11.484 1.00 0.00 C ATOM 528 CG LYS A 97 -1.975 -3.598 -12.925 1.00 0.00 C ATOM 529 CD LYS A 97 -2.289 -2.211 -13.461 1.00 0.00 C ATOM 530 CE LYS A 97 -3.706 -2.133 -14.008 1.00 0.00 C ATOM 531 NZ LYS A 97 -4.160 -0.725 -14.174 1.00 0.00 N ATOM 0 H LYS A 97 0.487 -2.944 -10.858 1.00 0.00 H new ATOM 0 HA LYS A 97 -1.501 -1.934 -10.814 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -2.404 -4.812 -11.218 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.465 -3.428 -11.400 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -0.902 -3.781 -12.992 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -2.465 -4.348 -13.545 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -2.164 -1.476 -12.666 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -1.579 -1.954 -14.248 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -3.753 -2.645 -14.969 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -4.385 -2.656 -13.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -5.130 -0.715 -14.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -4.140 -0.243 -13.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -3.528 -0.232 -14.837 1.00 0.00 H new ATOM 545 N HIS A 98 -1.473 -2.624 -8.085 1.00 0.00 N ATOM 546 CA HIS A 98 -1.985 -2.600 -6.720 1.00 0.00 C ATOM 547 C HIS A 98 -1.525 -1.342 -5.989 1.00 0.00 C ATOM 548 O HIS A 98 -0.327 -1.092 -5.859 1.00 0.00 O ATOM 549 CB HIS A 98 -1.525 -3.843 -5.958 1.00 0.00 C ATOM 550 CG HIS A 98 -2.249 -5.092 -6.358 1.00 0.00 C ATOM 551 ND1 HIS A 98 -3.523 -5.282 -6.776 1.00 0.00 N flip ATOM 552 CD2 HIS A 98 -1.660 -6.339 -6.351 1.00 0.00 C flip ATOM 553 CE1 HIS A 98 -3.677 -6.626 -7.013 1.00 0.00 C flip ATOM 554 NE2 HIS A 98 -2.539 -7.241 -6.750 1.00 0.00 N flip ATOM 0 H HIS A 98 -0.498 -2.338 -8.175 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.074 -2.594 -6.767 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.456 -3.984 -6.121 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.666 -3.677 -4.890 1.00 0.00 H new ATOM 0 HD1 HIS A 98 -4.235 -4.561 -6.893 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -0.640 -6.546 -6.064 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -4.582 -7.103 -7.359 1.00 0.00 H new ATOM 562 N ALA A 99 -2.485 -0.554 -5.515 1.00 0.00 N ATOM 563 CA ALA A 99 -2.178 0.676 -4.797 1.00 0.00 C ATOM 564 C ALA A 99 -2.396 0.506 -3.297 1.00 0.00 C ATOM 565 O ALA A 99 -3.314 -0.194 -2.869 1.00 0.00 O ATOM 566 CB ALA A 99 -3.025 1.823 -5.328 1.00 0.00 C ATOM 0 H ALA A 99 -3.482 -0.746 -5.616 1.00 0.00 H new ATOM 0 HA ALA A 99 -1.126 0.909 -4.961 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -2.785 2.736 -4.782 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -2.817 1.969 -6.388 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -4.081 1.588 -5.195 1.00 0.00 H new ATOM 572 N PHE A 100 -1.545 1.148 -2.504 1.00 0.00 N ATOM 573 CA PHE A 100 -1.644 1.066 -1.051 1.00 0.00 C ATOM 574 C PHE A 100 -1.256 2.392 -0.403 1.00 0.00 C ATOM 575 O PHE A 100 -0.707 3.278 -1.059 1.00 0.00 O ATOM 576 CB PHE A 100 -0.748 -0.056 -0.521 1.00 0.00 C ATOM 577 CG PHE A 100 -0.972 -1.375 -1.202 1.00 0.00 C ATOM 578 CD1 PHE A 100 -0.310 -1.683 -2.380 1.00 0.00 C ATOM 579 CD2 PHE A 100 -1.844 -2.308 -0.664 1.00 0.00 C ATOM 580 CE1 PHE A 100 -0.516 -2.896 -3.009 1.00 0.00 C ATOM 581 CE2 PHE A 100 -2.053 -3.523 -1.289 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.387 -3.818 -2.463 1.00 0.00 C ATOM 0 H PHE A 100 -0.779 1.731 -2.842 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.680 0.847 -0.794 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.295 0.235 -0.644 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.922 -0.174 0.548 1.00 0.00 H new ATOM 0 HD1 PHE A 100 0.374 -0.967 -2.811 1.00 0.00 H new ATOM 0 HD2 PHE A 100 -2.366 -2.083 0.254 1.00 0.00 H new ATOM 0 HE1 PHE A 100 0.004 -3.123 -3.928 1.00 0.00 H new ATOM 0 HE2 PHE A 100 -2.736 -4.241 -0.860 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.547 -4.767 -2.952 1.00 0.00 H new ATOM 592 N HIS A 101 -1.545 2.520 0.888 1.00 0.00 N ATOM 593 CA HIS A 101 -1.227 3.738 1.625 1.00 0.00 C ATOM 594 C HIS A 101 0.283 3.908 1.766 1.00 0.00 C ATOM 595 O HIS A 101 0.987 2.982 2.167 1.00 0.00 O ATOM 596 CB HIS A 101 -1.879 3.707 3.007 1.00 0.00 C ATOM 597 CG HIS A 101 -3.363 3.912 2.974 1.00 0.00 C ATOM 598 ND1 HIS A 101 -4.265 2.946 3.369 1.00 0.00 N ATOM 599 CD2 HIS A 101 -4.101 4.980 2.592 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.493 3.411 3.229 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.422 4.643 2.759 1.00 0.00 N ATOM 0 H HIS A 101 -1.998 1.796 1.445 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.620 4.586 1.065 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.663 2.749 3.480 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.428 4.479 3.630 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.722 5.922 2.224 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.401 2.875 3.460 1.00 0.00 H new ATOM 0 HE2 HIS A 101 -6.218 5.246 2.553 1.00 0.00 H new ATOM 609 N ARG A 102 0.772 5.098 1.432 1.00 0.00 N ATOM 610 CA ARG A 102 2.198 5.389 1.519 1.00 0.00 C ATOM 611 C ARG A 102 2.789 4.831 2.810 1.00 0.00 C ATOM 612 O ARG A 102 3.939 4.393 2.841 1.00 0.00 O ATOM 613 CB ARG A 102 2.437 6.898 1.446 1.00 0.00 C ATOM 614 CG ARG A 102 2.481 7.441 0.027 1.00 0.00 C ATOM 615 CD ARG A 102 3.897 7.433 -0.528 1.00 0.00 C ATOM 616 NE ARG A 102 4.317 6.097 -0.940 1.00 0.00 N ATOM 617 CZ ARG A 102 5.587 5.738 -1.087 1.00 0.00 C ATOM 618 NH1 ARG A 102 6.557 6.611 -0.856 1.00 0.00 N ATOM 619 NH2 ARG A 102 5.889 4.502 -1.465 1.00 0.00 N ATOM 0 H ARG A 102 0.202 5.876 1.099 1.00 0.00 H new ATOM 0 HA ARG A 102 2.694 4.908 0.676 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.648 7.409 1.997 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.377 7.133 1.945 1.00 0.00 H new ATOM 0 HG2 ARG A 102 1.834 6.841 -0.614 1.00 0.00 H new ATOM 0 HG3 ARG A 102 2.089 8.458 0.013 1.00 0.00 H new ATOM 0 HD2 ARG A 102 3.956 8.110 -1.380 1.00 0.00 H new ATOM 0 HD3 ARG A 102 4.585 7.812 0.228 1.00 0.00 H new ATOM 0 HE ARG A 102 3.595 5.401 -1.125 1.00 0.00 H new ATOM 0 HH11 ARG A 102 6.329 7.561 -0.564 1.00 0.00 H new ATOM 0 HH12 ARG A 102 7.532 6.332 -0.970 1.00 0.00 H new ATOM 0 HH21 ARG A 102 5.145 3.827 -1.643 1.00 0.00 H new ATOM 0 HH22 ARG A 102 6.865 4.227 -1.578 1.00 0.00 H new ATOM 633 N LYS A 103 1.995 4.851 3.875 1.00 0.00 N ATOM 634 CA LYS A 103 2.437 4.347 5.170 1.00 0.00 C ATOM 635 C LYS A 103 2.327 2.827 5.228 1.00 0.00 C ATOM 636 O LYS A 103 3.293 2.137 5.555 1.00 0.00 O ATOM 637 CB LYS A 103 1.608 4.972 6.294 1.00 0.00 C ATOM 638 CG LYS A 103 0.118 4.699 6.176 1.00 0.00 C ATOM 639 CD LYS A 103 -0.689 5.599 7.096 1.00 0.00 C ATOM 640 CE LYS A 103 -0.873 6.986 6.499 1.00 0.00 C ATOM 641 NZ LYS A 103 -1.373 7.962 7.507 1.00 0.00 N ATOM 0 H LYS A 103 1.041 5.211 3.867 1.00 0.00 H new ATOM 0 HA LYS A 103 3.483 4.624 5.302 1.00 0.00 H new ATOM 0 HB2 LYS A 103 1.964 4.591 7.251 1.00 0.00 H new ATOM 0 HB3 LYS A 103 1.772 6.050 6.299 1.00 0.00 H new ATOM 0 HG2 LYS A 103 -0.200 4.852 5.145 1.00 0.00 H new ATOM 0 HG3 LYS A 103 -0.082 3.656 6.419 1.00 0.00 H new ATOM 0 HD2 LYS A 103 -1.664 5.150 7.282 1.00 0.00 H new ATOM 0 HD3 LYS A 103 -0.186 5.680 8.060 1.00 0.00 H new ATOM 0 HE2 LYS A 103 0.077 7.336 6.094 1.00 0.00 H new ATOM 0 HE3 LYS A 103 -1.574 6.933 5.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 -1.485 8.895 7.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 -2.291 7.641 7.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 -0.692 8.032 8.290 1.00 0.00 H new ATOM 655 N CYS A 104 1.145 2.311 4.908 1.00 0.00 N ATOM 656 CA CYS A 104 0.909 0.872 4.923 1.00 0.00 C ATOM 657 C CYS A 104 1.987 0.136 4.132 1.00 0.00 C ATOM 658 O CYS A 104 2.564 -0.842 4.609 1.00 0.00 O ATOM 659 CB CYS A 104 -0.471 0.555 4.344 1.00 0.00 C ATOM 660 SG CYS A 104 -1.858 1.033 5.424 1.00 0.00 S ATOM 0 H CYS A 104 0.335 2.868 4.635 1.00 0.00 H new ATOM 0 HA CYS A 104 0.948 0.533 5.958 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.577 1.065 3.387 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.532 -0.515 4.144 1.00 0.00 H new ATOM 0 HG CYS A 104 -2.973 0.595 4.918 1.00 0.00 H new ATOM 665 N LEU A 105 2.252 0.612 2.921 1.00 0.00 N ATOM 666 CA LEU A 105 3.261 0.000 2.062 1.00 0.00 C ATOM 667 C LEU A 105 4.637 0.051 2.717 1.00 0.00 C ATOM 668 O LEU A 105 5.202 -0.982 3.078 1.00 0.00 O ATOM 669 CB LEU A 105 3.302 0.707 0.707 1.00 0.00 C ATOM 670 CG LEU A 105 3.904 -0.092 -0.450 1.00 0.00 C ATOM 671 CD1 LEU A 105 3.056 -1.318 -0.749 1.00 0.00 C ATOM 672 CD2 LEU A 105 4.039 0.781 -1.689 1.00 0.00 C ATOM 0 H LEU A 105 1.783 1.420 2.511 1.00 0.00 H new ATOM 0 HA LEU A 105 2.989 -1.045 1.912 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.285 0.989 0.436 1.00 0.00 H new ATOM 0 HB3 LEU A 105 3.870 1.630 0.819 1.00 0.00 H new ATOM 0 HG LEU A 105 4.899 -0.426 -0.156 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.499 -1.874 -1.575 1.00 0.00 H new ATOM 0 HD12 LEU A 105 3.012 -1.954 0.135 1.00 0.00 H new ATOM 0 HD13 LEU A 105 2.048 -1.005 -1.022 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.469 0.195 -2.502 1.00 0.00 H new ATOM 0 HD22 LEU A 105 3.056 1.146 -1.986 1.00 0.00 H new ATOM 0 HD23 LEU A 105 4.689 1.628 -1.468 1.00 0.00 H new ATOM 684 N ILE A 106 5.169 1.259 2.870 1.00 0.00 N ATOM 685 CA ILE A 106 6.478 1.444 3.485 1.00 0.00 C ATOM 686 C ILE A 106 6.673 0.492 4.660 1.00 0.00 C ATOM 687 O ILE A 106 7.688 -0.199 4.751 1.00 0.00 O ATOM 688 CB ILE A 106 6.670 2.892 3.975 1.00 0.00 C ATOM 689 CG1 ILE A 106 6.695 3.856 2.787 1.00 0.00 C ATOM 690 CG2 ILE A 106 7.950 3.011 4.788 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.378 5.287 3.164 1.00 0.00 C ATOM 0 H ILE A 106 4.714 2.124 2.577 1.00 0.00 H new ATOM 0 HA ILE A 106 7.221 1.227 2.717 1.00 0.00 H new ATOM 0 HB ILE A 106 5.830 3.157 4.617 1.00 0.00 H new ATOM 0 HG12 ILE A 106 7.680 3.821 2.322 1.00 0.00 H new ATOM 0 HG13 ILE A 106 5.977 3.518 2.040 1.00 0.00 H new ATOM 0 HG21 ILE A 106 8.071 4.040 5.127 1.00 0.00 H new ATOM 0 HG22 ILE A 106 7.895 2.348 5.652 1.00 0.00 H new ATOM 0 HG23 ILE A 106 8.802 2.730 4.169 1.00 0.00 H new ATOM 0 HD11 ILE A 106 6.414 5.914 2.273 1.00 0.00 H new ATOM 0 HD12 ILE A 106 5.381 5.336 3.602 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.111 5.643 3.888 1.00 0.00 H new ATOM 703 N LYS A 107 5.693 0.458 5.556 1.00 0.00 N ATOM 704 CA LYS A 107 5.754 -0.412 6.725 1.00 0.00 C ATOM 705 C LYS A 107 5.719 -1.880 6.312 1.00 0.00 C ATOM 706 O LYS A 107 6.670 -2.624 6.552 1.00 0.00 O ATOM 707 CB LYS A 107 4.591 -0.109 7.673 1.00 0.00 C ATOM 708 CG LYS A 107 4.564 1.328 8.162 1.00 0.00 C ATOM 709 CD LYS A 107 5.603 1.568 9.245 1.00 0.00 C ATOM 710 CE LYS A 107 5.077 1.178 10.618 1.00 0.00 C ATOM 711 NZ LYS A 107 4.026 2.118 11.097 1.00 0.00 N ATOM 0 H LYS A 107 4.846 1.023 5.495 1.00 0.00 H new ATOM 0 HA LYS A 107 6.694 -0.220 7.242 1.00 0.00 H new ATOM 0 HB2 LYS A 107 3.652 -0.329 7.165 1.00 0.00 H new ATOM 0 HB3 LYS A 107 4.651 -0.776 8.533 1.00 0.00 H new ATOM 0 HG2 LYS A 107 4.747 2.002 7.325 1.00 0.00 H new ATOM 0 HG3 LYS A 107 3.573 1.563 8.549 1.00 0.00 H new ATOM 0 HD2 LYS A 107 6.502 0.993 9.022 1.00 0.00 H new ATOM 0 HD3 LYS A 107 5.890 2.620 9.249 1.00 0.00 H new ATOM 0 HE2 LYS A 107 4.669 0.168 10.577 1.00 0.00 H new ATOM 0 HE3 LYS A 107 5.901 1.161 11.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 3.934 2.039 12.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 4.291 3.092 10.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 3.118 1.880 10.650 1.00 0.00 H new ATOM 725 N TRP A 108 4.619 -2.289 5.691 1.00 0.00 N ATOM 726 CA TRP A 108 4.461 -3.668 5.244 1.00 0.00 C ATOM 727 C TRP A 108 5.715 -4.154 4.525 1.00 0.00 C ATOM 728 O TRP A 108 6.036 -5.343 4.550 1.00 0.00 O ATOM 729 CB TRP A 108 3.248 -3.791 4.320 1.00 0.00 C ATOM 730 CG TRP A 108 3.075 -5.165 3.747 1.00 0.00 C ATOM 731 CD1 TRP A 108 3.515 -5.609 2.533 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.412 -6.274 4.365 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.166 -6.926 2.359 1.00 0.00 N ATOM 734 CE2 TRP A 108 2.490 -7.358 3.469 1.00 0.00 C ATOM 735 CE3 TRP A 108 1.763 -6.457 5.589 1.00 0.00 C ATOM 736 CZ2 TRP A 108 1.941 -8.604 3.759 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.219 -7.695 5.876 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.311 -8.755 4.965 1.00 0.00 C ATOM 0 H TRP A 108 3.823 -1.685 5.485 1.00 0.00 H new ATOM 0 HA TRP A 108 4.304 -4.293 6.123 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.349 -3.520 4.874 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.347 -3.075 3.504 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.058 -5.012 1.815 1.00 0.00 H new ATOM 0 HE1 TRP A 108 3.376 -7.491 1.536 1.00 0.00 H new ATOM 0 HE3 TRP A 108 1.688 -5.646 6.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 2.010 -9.422 3.058 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 0.714 -7.847 6.819 1.00 0.00 H new ATOM 0 HH2 TRP A 108 0.876 -9.710 5.219 1.00 0.00 H new ATOM 749 N LEU A 109 6.421 -3.228 3.885 1.00 0.00 N ATOM 750 CA LEU A 109 7.641 -3.562 3.158 1.00 0.00 C ATOM 751 C LEU A 109 8.754 -3.966 4.120 1.00 0.00 C ATOM 752 O LEU A 109 9.564 -4.840 3.814 1.00 0.00 O ATOM 753 CB LEU A 109 8.093 -2.375 2.307 1.00 0.00 C ATOM 754 CG LEU A 109 7.295 -2.124 1.027 1.00 0.00 C ATOM 755 CD1 LEU A 109 7.506 -0.700 0.536 1.00 0.00 C ATOM 756 CD2 LEU A 109 7.688 -3.125 -0.050 1.00 0.00 C ATOM 0 H LEU A 109 6.170 -2.240 3.855 1.00 0.00 H new ATOM 0 HA LEU A 109 7.425 -4.407 2.505 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.049 -1.476 2.921 1.00 0.00 H new ATOM 0 HB3 LEU A 109 9.138 -2.525 2.036 1.00 0.00 H new ATOM 0 HG LEU A 109 6.236 -2.256 1.250 1.00 0.00 H new ATOM 0 HD11 LEU A 109 6.930 -0.540 -0.376 1.00 0.00 H new ATOM 0 HD12 LEU A 109 7.175 0.002 1.302 1.00 0.00 H new ATOM 0 HD13 LEU A 109 8.564 -0.539 0.330 1.00 0.00 H new ATOM 0 HD21 LEU A 109 7.111 -2.932 -0.954 1.00 0.00 H new ATOM 0 HD22 LEU A 109 8.751 -3.024 -0.270 1.00 0.00 H new ATOM 0 HD23 LEU A 109 7.484 -4.136 0.302 1.00 0.00 H new ATOM 768 N GLU A 110 8.784 -3.326 5.284 1.00 0.00 N ATOM 769 CA GLU A 110 9.797 -3.620 6.291 1.00 0.00 C ATOM 770 C GLU A 110 9.661 -5.053 6.797 1.00 0.00 C ATOM 771 O GLU A 110 10.623 -5.821 6.789 1.00 0.00 O ATOM 772 CB GLU A 110 9.684 -2.641 7.462 1.00 0.00 C ATOM 773 CG GLU A 110 10.081 -1.218 7.105 1.00 0.00 C ATOM 774 CD GLU A 110 11.584 -1.022 7.074 1.00 0.00 C ATOM 775 OE1 GLU A 110 12.287 -1.905 6.540 1.00 0.00 O ATOM 776 OE2 GLU A 110 12.057 0.016 7.583 1.00 0.00 O ATOM 0 H GLU A 110 8.119 -2.601 5.553 1.00 0.00 H new ATOM 0 HA GLU A 110 10.777 -3.508 5.827 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.657 -2.642 7.828 1.00 0.00 H new ATOM 0 HB3 GLU A 110 10.314 -2.991 8.280 1.00 0.00 H new ATOM 0 HG2 GLU A 110 9.665 -0.962 6.131 1.00 0.00 H new ATOM 0 HG3 GLU A 110 9.644 -0.530 7.829 1.00 0.00 H new ATOM 783 N VAL A 111 8.458 -5.407 7.239 1.00 0.00 N ATOM 784 CA VAL A 111 8.194 -6.747 7.749 1.00 0.00 C ATOM 785 C VAL A 111 8.099 -7.758 6.612 1.00 0.00 C ATOM 786 O VAL A 111 8.479 -8.919 6.767 1.00 0.00 O ATOM 787 CB VAL A 111 6.891 -6.789 8.569 1.00 0.00 C ATOM 788 CG1 VAL A 111 7.056 -6.022 9.873 1.00 0.00 C ATOM 789 CG2 VAL A 111 5.732 -6.232 7.757 1.00 0.00 C ATOM 0 H VAL A 111 7.651 -4.784 7.254 1.00 0.00 H new ATOM 0 HA VAL A 111 9.030 -7.010 8.397 1.00 0.00 H new ATOM 0 HB VAL A 111 6.668 -7.828 8.812 1.00 0.00 H new ATOM 0 HG11 VAL A 111 6.125 -6.062 10.439 1.00 0.00 H new ATOM 0 HG12 VAL A 111 7.858 -6.470 10.460 1.00 0.00 H new ATOM 0 HG13 VAL A 111 7.303 -4.983 9.655 1.00 0.00 H new ATOM 0 HG21 VAL A 111 4.820 -6.270 8.352 1.00 0.00 H new ATOM 0 HG22 VAL A 111 5.944 -5.199 7.482 1.00 0.00 H new ATOM 0 HG23 VAL A 111 5.601 -6.828 6.854 1.00 0.00 H new ATOM 799 N ARG A 112 7.589 -7.310 5.469 1.00 0.00 N ATOM 800 CA ARG A 112 7.443 -8.176 4.306 1.00 0.00 C ATOM 801 C ARG A 112 7.611 -7.383 3.013 1.00 0.00 C ATOM 802 O ARG A 112 6.736 -6.606 2.631 1.00 0.00 O ATOM 803 CB ARG A 112 6.076 -8.862 4.323 1.00 0.00 C ATOM 804 CG ARG A 112 6.074 -10.200 5.044 1.00 0.00 C ATOM 805 CD ARG A 112 4.711 -10.870 4.972 1.00 0.00 C ATOM 806 NE ARG A 112 4.559 -11.912 5.983 1.00 0.00 N ATOM 807 CZ ARG A 112 4.129 -11.681 7.218 1.00 0.00 C ATOM 808 NH1 ARG A 112 3.808 -10.451 7.593 1.00 0.00 N ATOM 809 NH2 ARG A 112 4.017 -12.683 8.082 1.00 0.00 N ATOM 0 H ARG A 112 7.270 -6.352 5.324 1.00 0.00 H new ATOM 0 HA ARG A 112 8.223 -8.936 4.350 1.00 0.00 H new ATOM 0 HB2 ARG A 112 5.353 -8.201 4.801 1.00 0.00 H new ATOM 0 HB3 ARG A 112 5.741 -9.012 3.296 1.00 0.00 H new ATOM 0 HG2 ARG A 112 6.826 -10.854 4.602 1.00 0.00 H new ATOM 0 HG3 ARG A 112 6.354 -10.053 6.087 1.00 0.00 H new ATOM 0 HD2 ARG A 112 3.931 -10.120 5.104 1.00 0.00 H new ATOM 0 HD3 ARG A 112 4.572 -11.303 3.981 1.00 0.00 H new ATOM 0 HE ARG A 112 4.796 -12.870 5.727 1.00 0.00 H new ATOM 0 HH11 ARG A 112 3.891 -9.678 6.932 1.00 0.00 H new ATOM 0 HH12 ARG A 112 3.478 -10.277 8.542 1.00 0.00 H new ATOM 0 HH21 ARG A 112 4.261 -13.632 7.797 1.00 0.00 H new ATOM 0 HH22 ARG A 112 3.687 -12.504 9.030 1.00 0.00 H new ATOM 823 N LYS A 113 8.741 -7.584 2.344 1.00 0.00 N ATOM 824 CA LYS A 113 9.024 -6.889 1.094 1.00 0.00 C ATOM 825 C LYS A 113 8.224 -7.491 -0.057 1.00 0.00 C ATOM 826 O LYS A 113 8.770 -7.781 -1.121 1.00 0.00 O ATOM 827 CB LYS A 113 10.520 -6.955 0.778 1.00 0.00 C ATOM 828 CG LYS A 113 11.384 -6.179 1.757 1.00 0.00 C ATOM 829 CD LYS A 113 12.822 -6.080 1.276 1.00 0.00 C ATOM 830 CE LYS A 113 13.630 -7.304 1.679 1.00 0.00 C ATOM 831 NZ LYS A 113 13.810 -7.388 3.155 1.00 0.00 N ATOM 0 H LYS A 113 9.476 -8.223 2.647 1.00 0.00 H new ATOM 0 HA LYS A 113 8.729 -5.846 1.212 1.00 0.00 H new ATOM 0 HB2 LYS A 113 10.836 -7.998 0.775 1.00 0.00 H new ATOM 0 HB3 LYS A 113 10.688 -6.568 -0.227 1.00 0.00 H new ATOM 0 HG2 LYS A 113 10.974 -5.178 1.890 1.00 0.00 H new ATOM 0 HG3 LYS A 113 11.358 -6.666 2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 113 12.837 -5.974 0.191 1.00 0.00 H new ATOM 0 HD3 LYS A 113 13.285 -5.185 1.691 1.00 0.00 H new ATOM 0 HE2 LYS A 113 13.129 -8.204 1.322 1.00 0.00 H new ATOM 0 HE3 LYS A 113 14.606 -7.270 1.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 14.638 -7.979 3.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 13.956 -6.434 3.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 12.962 -7.810 3.585 1.00 0.00 H new ATOM 845 N VAL A 114 6.926 -7.676 0.164 1.00 0.00 N ATOM 846 CA VAL A 114 6.050 -8.241 -0.855 1.00 0.00 C ATOM 847 C VAL A 114 4.670 -7.594 -0.814 1.00 0.00 C ATOM 848 O VAL A 114 4.327 -6.899 0.143 1.00 0.00 O ATOM 849 CB VAL A 114 5.896 -9.764 -0.682 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.257 -10.444 -0.705 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.155 -10.081 0.608 1.00 0.00 C ATOM 0 H VAL A 114 6.458 -7.443 1.040 1.00 0.00 H new ATOM 0 HA VAL A 114 6.515 -8.038 -1.820 1.00 0.00 H new ATOM 0 HB VAL A 114 5.309 -10.150 -1.516 1.00 0.00 H new ATOM 0 HG11 VAL A 114 7.129 -11.519 -0.581 1.00 0.00 H new ATOM 0 HG12 VAL A 114 7.748 -10.244 -1.658 1.00 0.00 H new ATOM 0 HG13 VAL A 114 7.871 -10.056 0.108 1.00 0.00 H new ATOM 0 HG21 VAL A 114 5.055 -11.161 0.714 1.00 0.00 H new ATOM 0 HG22 VAL A 114 5.713 -9.683 1.455 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.165 -9.626 0.580 1.00 0.00 H new ATOM 861 N CYS A 115 3.882 -7.827 -1.858 1.00 0.00 N ATOM 862 CA CYS A 115 2.538 -7.268 -1.942 1.00 0.00 C ATOM 863 C CYS A 115 1.542 -8.125 -1.167 1.00 0.00 C ATOM 864 O CYS A 115 1.433 -9.334 -1.374 1.00 0.00 O ATOM 865 CB CYS A 115 2.101 -7.155 -3.404 1.00 0.00 C ATOM 866 SG CYS A 115 0.585 -6.176 -3.653 1.00 0.00 S ATOM 0 H CYS A 115 4.151 -8.399 -2.658 1.00 0.00 H new ATOM 0 HA CYS A 115 2.557 -6.273 -1.497 1.00 0.00 H new ATOM 0 HB2 CYS A 115 2.910 -6.706 -3.980 1.00 0.00 H new ATOM 0 HB3 CYS A 115 1.944 -8.157 -3.804 1.00 0.00 H new ATOM 0 HG CYS A 115 0.669 -5.067 -2.980 1.00 0.00 H new ATOM 871 N PRO A 116 0.798 -7.486 -0.252 1.00 0.00 N ATOM 872 CA PRO A 116 -0.202 -8.170 0.573 1.00 0.00 C ATOM 873 C PRO A 116 -1.412 -8.621 -0.239 1.00 0.00 C ATOM 874 O PRO A 116 -2.383 -9.141 0.312 1.00 0.00 O ATOM 875 CB PRO A 116 -0.610 -7.104 1.593 1.00 0.00 C ATOM 876 CG PRO A 116 -0.326 -5.806 0.919 1.00 0.00 C ATOM 877 CD PRO A 116 0.876 -6.047 0.048 1.00 0.00 C ATOM 0 HA PRO A 116 0.194 -9.080 1.023 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.664 -7.191 1.856 1.00 0.00 H new ATOM 0 HB3 PRO A 116 -0.041 -7.203 2.518 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -1.180 -5.480 0.325 1.00 0.00 H new ATOM 0 HG3 PRO A 116 -0.128 -5.022 1.650 1.00 0.00 H new ATOM 0 HD2 PRO A 116 0.841 -5.445 -0.860 1.00 0.00 H new ATOM 0 HD3 PRO A 116 1.803 -5.794 0.563 1.00 0.00 H new ATOM 885 N LEU A 117 -1.347 -8.420 -1.550 1.00 0.00 N ATOM 886 CA LEU A 117 -2.437 -8.807 -2.439 1.00 0.00 C ATOM 887 C LEU A 117 -2.027 -9.979 -3.326 1.00 0.00 C ATOM 888 O LEU A 117 -2.501 -11.101 -3.148 1.00 0.00 O ATOM 889 CB LEU A 117 -2.860 -7.620 -3.306 1.00 0.00 C ATOM 890 CG LEU A 117 -3.935 -6.707 -2.715 1.00 0.00 C ATOM 891 CD1 LEU A 117 -4.261 -5.575 -3.676 1.00 0.00 C ATOM 892 CD2 LEU A 117 -5.189 -7.504 -2.383 1.00 0.00 C ATOM 0 H LEU A 117 -0.551 -7.991 -2.022 1.00 0.00 H new ATOM 0 HA LEU A 117 -3.281 -9.119 -1.824 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -1.977 -7.018 -3.518 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.221 -8.003 -4.260 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.549 -6.274 -1.792 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -5.028 -4.936 -3.238 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -3.363 -4.987 -3.864 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.627 -5.989 -4.616 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -5.943 -6.838 -1.964 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.577 -7.966 -3.291 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -4.946 -8.280 -1.657 1.00 0.00 H new ATOM 904 N CYS A 118 -1.143 -9.710 -4.280 1.00 0.00 N ATOM 905 CA CYS A 118 -0.667 -10.742 -5.194 1.00 0.00 C ATOM 906 C CYS A 118 0.407 -11.601 -4.533 1.00 0.00 C ATOM 907 O CYS A 118 0.562 -12.777 -4.858 1.00 0.00 O ATOM 908 CB CYS A 118 -0.112 -10.105 -6.470 1.00 0.00 C ATOM 909 SG CYS A 118 1.113 -8.790 -6.173 1.00 0.00 S ATOM 0 H CYS A 118 -0.741 -8.786 -4.441 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.511 -11.382 -5.452 1.00 0.00 H new ATOM 0 HB2 CYS A 118 0.346 -10.882 -7.082 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -0.940 -9.692 -7.047 1.00 0.00 H new ATOM 0 HG CYS A 118 0.605 -7.895 -5.378 1.00 0.00 H new ATOM 914 N ASN A 119 1.146 -11.003 -3.604 1.00 0.00 N ATOM 915 CA ASN A 119 2.206 -11.714 -2.897 1.00 0.00 C ATOM 916 C ASN A 119 3.409 -11.941 -3.807 1.00 0.00 C ATOM 917 O ASN A 119 3.994 -13.023 -3.820 1.00 0.00 O ATOM 918 CB ASN A 119 1.688 -13.054 -2.373 1.00 0.00 C ATOM 919 CG ASN A 119 2.590 -13.646 -1.307 1.00 0.00 C ATOM 920 OD1 ASN A 119 3.592 -13.043 -0.921 1.00 0.00 O ATOM 921 ND2 ASN A 119 2.238 -14.832 -0.825 1.00 0.00 N ATOM 0 H ASN A 119 1.031 -10.029 -3.323 1.00 0.00 H new ATOM 0 HA ASN A 119 2.522 -11.100 -2.054 1.00 0.00 H new ATOM 0 HB2 ASN A 119 0.687 -12.918 -1.964 1.00 0.00 H new ATOM 0 HB3 ASN A 119 1.601 -13.756 -3.202 1.00 0.00 H new ATOM 0 HD21 ASN A 119 2.806 -15.279 -0.106 1.00 0.00 H new ATOM 0 HD22 ASN A 119 1.399 -15.296 -1.174 1.00 0.00 H new ATOM 928 N MET A 120 3.773 -10.912 -4.566 1.00 0.00 N ATOM 929 CA MET A 120 4.908 -10.999 -5.477 1.00 0.00 C ATOM 930 C MET A 120 6.106 -10.230 -4.929 1.00 0.00 C ATOM 931 O MET A 120 5.970 -9.154 -4.347 1.00 0.00 O ATOM 932 CB MET A 120 4.526 -10.456 -6.855 1.00 0.00 C ATOM 933 CG MET A 120 5.693 -10.385 -7.826 1.00 0.00 C ATOM 934 SD MET A 120 5.379 -9.273 -9.210 1.00 0.00 S ATOM 935 CE MET A 120 6.073 -10.215 -10.566 1.00 0.00 C ATOM 0 H MET A 120 3.299 -10.009 -4.568 1.00 0.00 H new ATOM 0 HA MET A 120 5.185 -12.049 -5.572 1.00 0.00 H new ATOM 0 HB2 MET A 120 3.747 -11.088 -7.282 1.00 0.00 H new ATOM 0 HB3 MET A 120 4.100 -9.459 -6.738 1.00 0.00 H new ATOM 0 HG2 MET A 120 6.584 -10.053 -7.293 1.00 0.00 H new ATOM 0 HG3 MET A 120 5.904 -11.384 -8.208 1.00 0.00 H new ATOM 0 HE1 MET A 120 5.955 -9.657 -11.495 1.00 0.00 H new ATOM 0 HE2 MET A 120 7.133 -10.392 -10.381 1.00 0.00 H new ATOM 0 HE3 MET A 120 5.554 -11.170 -10.648 1.00 0.00 H new ATOM 945 N PRO A 121 7.309 -10.793 -5.118 1.00 0.00 N ATOM 946 CA PRO A 121 8.554 -10.177 -4.650 1.00 0.00 C ATOM 947 C PRO A 121 8.910 -8.920 -5.436 1.00 0.00 C ATOM 948 O PRO A 121 9.304 -8.995 -6.600 1.00 0.00 O ATOM 949 CB PRO A 121 9.600 -11.269 -4.884 1.00 0.00 C ATOM 950 CG PRO A 121 9.038 -12.102 -5.984 1.00 0.00 C ATOM 951 CD PRO A 121 7.546 -12.075 -5.803 1.00 0.00 C ATOM 0 HA PRO A 121 8.483 -9.852 -3.612 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.563 -10.842 -5.163 1.00 0.00 H new ATOM 0 HB3 PRO A 121 9.763 -11.861 -3.983 1.00 0.00 H new ATOM 0 HG2 PRO A 121 9.320 -11.703 -6.958 1.00 0.00 H new ATOM 0 HG3 PRO A 121 9.419 -13.122 -5.935 1.00 0.00 H new ATOM 0 HD2 PRO A 121 7.024 -12.122 -6.759 1.00 0.00 H new ATOM 0 HD3 PRO A 121 7.198 -12.919 -5.208 1.00 0.00 H new