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= -1.01 USER MOD Set 1.2: A 98 HIS :FLIP no HE2:sc= -3.59! C(o=-9.4!,f=-7!) USER MOD Set 1.3: A 115 CYS SG : rot 52:sc= -1.3 USER MOD Set 1.4: A 118 CYS SG : rot -53:sc= -1.06 USER MOD Set 2.1: A 78 CYS SG : rot 120:sc= 0.286 USER MOD Set 2.2: A 81 CYS SG : rot -59:sc= -0.712 USER MOD Set 2.3: A 101 HIS : no HE2:sc= -0.124 K(o=-2.2,f=-3.2) USER MOD Set 2.4: A 104 CYS SG : rot -170:sc= -1.61 USER MOD Single : A 86 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0523) 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+ -166:sc=-0.00255 (180deg=-0.083) USER MOD Single : A 113 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 119 ASN : amide:sc= -0.0964 X(o=-0.096,f=0.33) USER MOD Single : A 120 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -10.111 -0.605 -1.979 1.00 0.00 N ATOM 226 CA LEU A 77 -9.866 -0.577 -0.541 1.00 0.00 C ATOM 227 C LEU A 77 -8.490 -1.149 -0.212 1.00 0.00 C ATOM 228 O LEU A 77 -7.972 -2.002 -0.933 1.00 0.00 O ATOM 229 CB LEU A 77 -10.949 -1.367 0.196 1.00 0.00 C ATOM 230 CG LEU A 77 -12.384 -1.144 -0.281 1.00 0.00 C ATOM 231 CD1 LEU A 77 -13.310 -2.203 0.298 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.862 0.250 0.099 1.00 0.00 C ATOM 0 HA LEU A 77 -9.895 0.462 -0.212 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.719 -2.429 0.108 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.896 -1.116 1.255 1.00 0.00 H new ATOM 0 HG LEU A 77 -12.402 -1.229 -1.368 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -14.327 -2.028 -0.053 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -12.980 -3.191 -0.024 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -13.287 -2.150 1.386 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -13.885 0.391 -0.249 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -12.828 0.364 1.183 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -12.216 0.995 -0.364 1.00 0.00 H new ATOM 244 N CYS A 78 -7.905 -0.675 0.883 1.00 0.00 N ATOM 245 CA CYS A 78 -6.591 -1.140 1.310 1.00 0.00 C ATOM 246 C CYS A 78 -6.647 -2.599 1.754 1.00 0.00 C ATOM 247 O CYS A 78 -7.724 -3.144 1.993 1.00 0.00 O ATOM 248 CB CYS A 78 -6.064 -0.268 2.451 1.00 0.00 C ATOM 249 SG CYS A 78 -4.309 -0.548 2.852 1.00 0.00 S ATOM 0 H CYS A 78 -8.320 0.031 1.491 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.913 -1.063 0.460 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -6.202 0.780 2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.663 -0.454 3.342 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.644 0.557 2.686 1.00 0.00 H new ATOM 254 N ALA A 79 -5.479 -3.224 1.862 1.00 0.00 N ATOM 255 CA ALA A 79 -5.395 -4.618 2.279 1.00 0.00 C ATOM 256 C ALA A 79 -4.707 -4.745 3.634 1.00 0.00 C ATOM 257 O ALA A 79 -4.992 -5.663 4.403 1.00 0.00 O ATOM 258 CB ALA A 79 -4.658 -5.439 1.232 1.00 0.00 C ATOM 0 H ALA A 79 -4.578 -2.787 1.667 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.410 -5.003 2.378 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.603 -6.478 1.557 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -5.192 -5.383 0.284 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.650 -5.045 1.104 1.00 0.00 H new ATOM 264 N VAL A 80 -3.798 -3.818 3.920 1.00 0.00 N ATOM 265 CA VAL A 80 -3.069 -3.826 5.183 1.00 0.00 C ATOM 266 C VAL A 80 -3.952 -3.349 6.330 1.00 0.00 C ATOM 267 O VAL A 80 -4.209 -4.089 7.280 1.00 0.00 O ATOM 268 CB VAL A 80 -1.813 -2.937 5.111 1.00 0.00 C ATOM 269 CG1 VAL A 80 -1.102 -2.908 6.455 1.00 0.00 C ATOM 270 CG2 VAL A 80 -0.878 -3.423 4.014 1.00 0.00 C ATOM 0 H VAL A 80 -3.549 -3.052 3.294 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.765 -4.856 5.367 1.00 0.00 H new ATOM 0 HB VAL A 80 -2.122 -1.920 4.868 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -0.217 -2.275 6.385 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.775 -2.509 7.214 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.804 -3.919 6.731 1.00 0.00 H new ATOM 0 HG21 VAL A 80 0.004 -2.783 3.978 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.574 -4.449 4.223 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.393 -3.386 3.054 1.00 0.00 H new ATOM 280 N CYS A 81 -4.414 -2.106 6.236 1.00 0.00 N ATOM 281 CA CYS A 81 -5.269 -1.528 7.266 1.00 0.00 C ATOM 282 C CYS A 81 -6.736 -1.854 7.001 1.00 0.00 C ATOM 283 O CYS A 81 -7.552 -1.890 7.923 1.00 0.00 O ATOM 284 CB CYS A 81 -5.075 -0.012 7.327 1.00 0.00 C ATOM 285 SG CYS A 81 -5.783 0.886 5.909 1.00 0.00 S ATOM 0 H CYS A 81 -4.210 -1.480 5.457 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.986 -1.963 8.225 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.527 0.365 8.244 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -4.008 0.205 7.385 1.00 0.00 H new ATOM 0 HG CYS A 81 -5.241 0.456 4.808 1.00 0.00 H new ATOM 290 N LEU A 82 -7.065 -2.091 5.736 1.00 0.00 N ATOM 291 CA LEU A 82 -8.433 -2.415 5.348 1.00 0.00 C ATOM 292 C LEU A 82 -9.366 -1.236 5.608 1.00 0.00 C ATOM 293 O LEU A 82 -10.429 -1.394 6.208 1.00 0.00 O ATOM 294 CB LEU A 82 -8.923 -3.645 6.113 1.00 0.00 C ATOM 295 CG LEU A 82 -8.023 -4.879 6.047 1.00 0.00 C ATOM 296 CD1 LEU A 82 -8.158 -5.708 7.315 1.00 0.00 C ATOM 297 CD2 LEU A 82 -8.356 -5.718 4.822 1.00 0.00 C ATOM 0 H LEU A 82 -6.402 -2.065 4.961 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.440 -2.632 4.280 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -9.052 -3.370 7.160 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -9.907 -3.917 5.732 1.00 0.00 H new ATOM 0 HG LEU A 82 -6.989 -4.545 5.964 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -7.510 -6.582 7.249 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -7.869 -5.106 8.176 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.193 -6.031 7.430 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -7.705 -6.592 4.792 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.396 -6.041 4.874 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -8.206 -5.123 3.921 1.00 0.00 H new ATOM 309 N GLU A 83 -8.961 -0.055 5.150 1.00 0.00 N ATOM 310 CA GLU A 83 -9.762 1.150 5.333 1.00 0.00 C ATOM 311 C GLU A 83 -9.926 1.899 4.013 1.00 0.00 C ATOM 312 O GLU A 83 -8.968 2.062 3.257 1.00 0.00 O ATOM 313 CB GLU A 83 -9.116 2.065 6.375 1.00 0.00 C ATOM 314 CG GLU A 83 -9.317 1.595 7.806 1.00 0.00 C ATOM 315 CD GLU A 83 -8.193 2.030 8.726 1.00 0.00 C ATOM 316 OE1 GLU A 83 -8.072 3.246 8.983 1.00 0.00 O ATOM 317 OE2 GLU A 83 -7.435 1.153 9.190 1.00 0.00 O ATOM 0 H GLU A 83 -8.084 0.093 4.650 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.749 0.850 5.686 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -8.048 2.136 6.171 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.528 3.069 6.270 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -10.262 1.985 8.183 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -9.393 0.508 7.820 1.00 0.00 H new ATOM 324 N ASP A 84 -11.145 2.352 3.745 1.00 0.00 N ATOM 325 CA ASP A 84 -11.436 3.084 2.518 1.00 0.00 C ATOM 326 C ASP A 84 -10.313 4.064 2.191 1.00 0.00 C ATOM 327 O ASP A 84 -9.979 4.932 2.998 1.00 0.00 O ATOM 328 CB ASP A 84 -12.763 3.834 2.648 1.00 0.00 C ATOM 329 CG ASP A 84 -12.707 4.932 3.692 1.00 0.00 C ATOM 330 OD1 ASP A 84 -12.324 6.067 3.340 1.00 0.00 O ATOM 331 OD2 ASP A 84 -13.047 4.656 4.862 1.00 0.00 O ATOM 0 H ASP A 84 -11.948 2.225 4.361 1.00 0.00 H new ATOM 0 HA ASP A 84 -11.514 2.363 1.704 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -13.028 4.267 1.683 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -13.552 3.128 2.909 1.00 0.00 H new ATOM 336 N PHE A 85 -9.735 3.919 1.004 1.00 0.00 N ATOM 337 CA PHE A 85 -8.648 4.790 0.571 1.00 0.00 C ATOM 338 C PHE A 85 -9.032 6.259 0.729 1.00 0.00 C ATOM 339 O PHE A 85 -10.208 6.592 0.879 1.00 0.00 O ATOM 340 CB PHE A 85 -8.284 4.501 -0.887 1.00 0.00 C ATOM 341 CG PHE A 85 -7.462 3.257 -1.063 1.00 0.00 C ATOM 342 CD1 PHE A 85 -6.266 3.097 -0.382 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.885 2.246 -1.912 1.00 0.00 C ATOM 344 CE1 PHE A 85 -5.508 1.953 -0.542 1.00 0.00 C ATOM 345 CE2 PHE A 85 -7.131 1.099 -2.075 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.940 0.953 -1.391 1.00 0.00 C ATOM 0 H PHE A 85 -10.001 3.207 0.324 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.782 4.589 1.201 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -9.200 4.407 -1.470 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -7.734 5.351 -1.291 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -5.922 3.876 0.282 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -8.814 2.356 -2.452 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -4.578 1.841 -0.004 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -7.473 0.317 -2.737 1.00 0.00 H new ATOM 0 HZ PHE A 85 -5.348 0.059 -1.520 1.00 0.00 H new ATOM 356 N LYS A 86 -8.032 7.132 0.696 1.00 0.00 N ATOM 357 CA LYS A 86 -8.262 8.566 0.835 1.00 0.00 C ATOM 358 C LYS A 86 -7.297 9.359 -0.040 1.00 0.00 C ATOM 359 O LYS A 86 -6.140 8.983 -0.229 1.00 0.00 O ATOM 360 CB LYS A 86 -8.107 8.989 2.298 1.00 0.00 C ATOM 361 CG LYS A 86 -9.085 8.304 3.236 1.00 0.00 C ATOM 362 CD LYS A 86 -9.260 9.087 4.527 1.00 0.00 C ATOM 363 CE LYS A 86 -10.237 10.239 4.351 1.00 0.00 C ATOM 364 NZ LYS A 86 -11.649 9.767 4.299 1.00 0.00 N ATOM 0 H LYS A 86 -7.053 6.872 0.574 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.280 8.779 0.508 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -7.090 8.771 2.625 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -8.241 10.068 2.372 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -10.050 8.196 2.741 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -8.729 7.299 3.464 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -9.618 8.421 5.312 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -8.295 9.474 4.853 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -10.120 10.943 5.175 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -10.001 10.779 3.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -12.290 10.583 4.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -11.816 9.269 3.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -11.828 9.120 5.093 1.00 0.00 H new ATOM 378 N PRO A 87 -7.781 10.484 -0.586 1.00 0.00 N ATOM 379 CA PRO A 87 -6.977 11.355 -1.449 1.00 0.00 C ATOM 380 C PRO A 87 -5.882 12.084 -0.677 1.00 0.00 C ATOM 381 O PRO A 87 -4.777 12.277 -1.183 1.00 0.00 O ATOM 382 CB PRO A 87 -8.000 12.353 -1.998 1.00 0.00 C ATOM 383 CG PRO A 87 -9.086 12.381 -0.979 1.00 0.00 C ATOM 384 CD PRO A 87 -9.151 10.993 -0.404 1.00 0.00 C ATOM 0 HA PRO A 87 -6.453 10.792 -2.222 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -7.558 13.340 -2.132 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -8.378 12.038 -2.971 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -8.873 13.115 -0.202 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -10.038 12.661 -1.431 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -9.438 11.007 0.647 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -9.882 10.375 -0.926 1.00 0.00 H new ATOM 392 N ARG A 88 -6.198 12.487 0.550 1.00 0.00 N ATOM 393 CA ARG A 88 -5.241 13.196 1.391 1.00 0.00 C ATOM 394 C ARG A 88 -3.883 12.500 1.373 1.00 0.00 C ATOM 395 O ARG A 88 -2.840 13.154 1.348 1.00 0.00 O ATOM 396 CB ARG A 88 -5.761 13.287 2.826 1.00 0.00 C ATOM 397 CG ARG A 88 -6.619 14.514 3.087 1.00 0.00 C ATOM 398 CD ARG A 88 -5.787 15.787 3.078 1.00 0.00 C ATOM 399 NE ARG A 88 -5.230 16.087 4.394 1.00 0.00 N ATOM 400 CZ ARG A 88 -5.915 16.683 5.363 1.00 0.00 C ATOM 401 NH1 ARG A 88 -7.176 17.042 5.165 1.00 0.00 N ATOM 402 NH2 ARG A 88 -5.339 16.922 6.535 1.00 0.00 N ATOM 0 H ARG A 88 -7.109 12.335 0.983 1.00 0.00 H new ATOM 0 HA ARG A 88 -5.119 14.203 0.992 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -6.343 12.393 3.050 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -4.913 13.295 3.511 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -7.399 14.582 2.328 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -7.119 14.412 4.050 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -4.977 15.685 2.356 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -6.405 16.622 2.747 1.00 0.00 H new ATOM 0 HE ARG A 88 -4.262 15.824 4.579 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -7.623 16.861 4.266 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -7.699 17.500 5.912 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -4.369 16.648 6.692 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -5.866 17.380 7.278 1.00 0.00 H new ATOM 416 N ASP A 89 -3.904 11.172 1.388 1.00 0.00 N ATOM 417 CA ASP A 89 -2.674 10.388 1.373 1.00 0.00 C ATOM 418 C ASP A 89 -2.206 10.138 -0.057 1.00 0.00 C ATOM 419 O ASP A 89 -3.018 9.944 -0.961 1.00 0.00 O ATOM 420 CB ASP A 89 -2.886 9.056 2.094 1.00 0.00 C ATOM 421 CG ASP A 89 -2.585 9.146 3.577 1.00 0.00 C ATOM 422 OD1 ASP A 89 -3.299 9.889 4.283 1.00 0.00 O ATOM 423 OD2 ASP A 89 -1.637 8.473 4.033 1.00 0.00 O ATOM 0 H ASP A 89 -4.759 10.616 1.411 1.00 0.00 H new ATOM 0 HA ASP A 89 -1.903 10.956 1.894 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -3.917 8.731 1.955 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -2.248 8.296 1.642 1.00 0.00 H new ATOM 428 N GLU A 90 -0.891 10.145 -0.254 1.00 0.00 N ATOM 429 CA GLU A 90 -0.316 9.921 -1.575 1.00 0.00 C ATOM 430 C GLU A 90 -0.412 8.449 -1.967 1.00 0.00 C ATOM 431 O GLU A 90 0.604 7.779 -2.160 1.00 0.00 O ATOM 432 CB GLU A 90 1.145 10.374 -1.603 1.00 0.00 C ATOM 433 CG GLU A 90 1.616 10.826 -2.975 1.00 0.00 C ATOM 434 CD GLU A 90 1.878 9.665 -3.914 1.00 0.00 C ATOM 435 OE1 GLU A 90 0.899 9.086 -4.430 1.00 0.00 O ATOM 436 OE2 GLU A 90 3.062 9.336 -4.134 1.00 0.00 O ATOM 0 H GLU A 90 -0.205 10.303 0.484 1.00 0.00 H new ATOM 0 HA GLU A 90 -0.885 10.509 -2.296 1.00 0.00 H new ATOM 0 HB2 GLU A 90 1.276 11.192 -0.895 1.00 0.00 H new ATOM 0 HB3 GLU A 90 1.777 9.554 -1.263 1.00 0.00 H new ATOM 0 HG2 GLU A 90 0.865 11.482 -3.415 1.00 0.00 H new ATOM 0 HG3 GLU A 90 2.528 11.414 -2.867 1.00 0.00 H new ATOM 443 N LEU A 91 -1.638 7.952 -2.083 1.00 0.00 N ATOM 444 CA LEU A 91 -1.868 6.560 -2.451 1.00 0.00 C ATOM 445 C LEU A 91 -0.798 6.069 -3.421 1.00 0.00 C ATOM 446 O LEU A 91 -0.847 6.361 -4.615 1.00 0.00 O ATOM 447 CB LEU A 91 -3.253 6.400 -3.080 1.00 0.00 C ATOM 448 CG LEU A 91 -4.439 6.800 -2.201 1.00 0.00 C ATOM 449 CD1 LEU A 91 -5.723 6.825 -3.015 1.00 0.00 C ATOM 450 CD2 LEU A 91 -4.573 5.849 -1.020 1.00 0.00 C ATOM 0 H LEU A 91 -2.489 8.493 -1.927 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.815 5.957 -1.544 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -3.286 6.994 -3.993 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -3.379 5.358 -3.373 1.00 0.00 H new ATOM 0 HG LEU A 91 -4.258 7.803 -1.815 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -6.556 7.112 -2.373 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -5.626 7.546 -3.826 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -5.910 5.835 -3.431 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -5.422 6.149 -0.406 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -4.730 4.834 -1.386 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -3.663 5.882 -0.421 1.00 0.00 H new ATOM 462 N GLY A 92 0.169 5.320 -2.899 1.00 0.00 N ATOM 463 CA GLY A 92 1.237 4.800 -3.733 1.00 0.00 C ATOM 464 C GLY A 92 0.805 3.592 -4.541 1.00 0.00 C ATOM 465 O GLY A 92 0.318 2.607 -3.985 1.00 0.00 O ATOM 0 H GLY A 92 0.232 5.064 -1.914 1.00 0.00 H new ATOM 0 HA2 GLY A 92 1.579 5.583 -4.410 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.085 4.529 -3.105 1.00 0.00 H new ATOM 469 N ILE A 93 0.981 3.669 -5.856 1.00 0.00 N ATOM 470 CA ILE A 93 0.605 2.574 -6.741 1.00 0.00 C ATOM 471 C ILE A 93 1.805 1.688 -7.061 1.00 0.00 C ATOM 472 O ILE A 93 2.871 2.180 -7.432 1.00 0.00 O ATOM 473 CB ILE A 93 0.002 3.096 -8.058 1.00 0.00 C ATOM 474 CG1 ILE A 93 -1.242 3.942 -7.775 1.00 0.00 C ATOM 475 CG2 ILE A 93 -0.339 1.936 -8.982 1.00 0.00 C ATOM 476 CD1 ILE A 93 -0.939 5.408 -7.559 1.00 0.00 C ATOM 0 H ILE A 93 1.381 4.478 -6.331 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.147 1.987 -6.214 1.00 0.00 H new ATOM 0 HB ILE A 93 0.741 3.725 -8.554 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -1.937 3.842 -8.609 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -1.745 3.549 -6.892 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -0.764 2.322 -9.909 1.00 0.00 H new ATOM 0 HG22 ILE A 93 0.566 1.371 -9.206 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -1.063 1.283 -8.495 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -1.866 5.946 -7.364 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -0.269 5.519 -6.707 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -0.463 5.816 -8.451 1.00 0.00 H new ATOM 488 N CYS A 94 1.623 0.380 -6.915 1.00 0.00 N ATOM 489 CA CYS A 94 2.691 -0.575 -7.189 1.00 0.00 C ATOM 490 C CYS A 94 2.655 -1.027 -8.645 1.00 0.00 C ATOM 491 O CYS A 94 1.645 -0.896 -9.337 1.00 0.00 O ATOM 492 CB CYS A 94 2.570 -1.786 -6.263 1.00 0.00 C ATOM 493 SG CYS A 94 3.483 -1.623 -4.711 1.00 0.00 S ATOM 0 H CYS A 94 0.747 -0.043 -6.609 1.00 0.00 H new ATOM 0 HA CYS A 94 3.644 -0.080 -7.005 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.517 -1.953 -6.037 1.00 0.00 H new ATOM 0 HB3 CYS A 94 2.927 -2.670 -6.791 1.00 0.00 H new ATOM 0 HG CYS A 94 3.317 -2.695 -3.995 1.00 0.00 H new ATOM 499 N PRO A 95 3.784 -1.571 -9.124 1.00 0.00 N ATOM 500 CA PRO A 95 3.908 -2.052 -10.503 1.00 0.00 C ATOM 501 C PRO A 95 3.080 -3.308 -10.755 1.00 0.00 C ATOM 502 O PRO A 95 3.115 -3.878 -11.846 1.00 0.00 O ATOM 503 CB PRO A 95 5.401 -2.360 -10.639 1.00 0.00 C ATOM 504 CG PRO A 95 5.858 -2.637 -9.248 1.00 0.00 C ATOM 505 CD PRO A 95 5.026 -1.758 -8.356 1.00 0.00 C ATOM 0 HA PRO A 95 3.543 -1.321 -11.224 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.571 -3.218 -11.290 1.00 0.00 H new ATOM 0 HB3 PRO A 95 5.941 -1.519 -11.073 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.723 -3.689 -8.995 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.919 -2.415 -9.134 1.00 0.00 H new ATOM 0 HD2 PRO A 95 4.835 -2.230 -7.392 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.520 -0.808 -8.154 1.00 0.00 H new ATOM 513 N CYS A 96 2.335 -3.734 -9.740 1.00 0.00 N ATOM 514 CA CYS A 96 1.498 -4.922 -9.851 1.00 0.00 C ATOM 515 C CYS A 96 0.019 -4.551 -9.807 1.00 0.00 C ATOM 516 O CYS A 96 -0.801 -5.284 -9.252 1.00 0.00 O ATOM 517 CB CYS A 96 1.822 -5.907 -8.726 1.00 0.00 C ATOM 518 SG CYS A 96 1.669 -5.201 -7.053 1.00 0.00 S ATOM 0 H CYS A 96 2.294 -3.273 -8.831 1.00 0.00 H new ATOM 0 HA CYS A 96 1.707 -5.395 -10.810 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.158 -6.767 -8.808 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.839 -6.276 -8.862 1.00 0.00 H new ATOM 0 HG CYS A 96 1.427 -6.153 -6.201 1.00 0.00 H new ATOM 523 N LYS A 97 -0.317 -3.409 -10.397 1.00 0.00 N ATOM 524 CA LYS A 97 -1.697 -2.939 -10.428 1.00 0.00 C ATOM 525 C LYS A 97 -2.328 -3.015 -9.041 1.00 0.00 C ATOM 526 O LYS A 97 -3.478 -3.433 -8.893 1.00 0.00 O ATOM 527 CB LYS A 97 -2.517 -3.768 -11.419 1.00 0.00 C ATOM 528 CG LYS A 97 -1.980 -3.724 -12.839 1.00 0.00 C ATOM 529 CD LYS A 97 -2.119 -2.337 -13.445 1.00 0.00 C ATOM 530 CE LYS A 97 -2.145 -2.393 -14.965 1.00 0.00 C ATOM 531 NZ LYS A 97 -2.831 -1.209 -15.552 1.00 0.00 N ATOM 0 H LYS A 97 0.349 -2.791 -10.861 1.00 0.00 H new ATOM 0 HA LYS A 97 -1.694 -1.898 -10.750 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -2.541 -4.804 -11.081 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.546 -3.408 -11.417 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -0.931 -4.020 -12.842 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -2.516 -4.446 -13.454 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -3.034 -1.870 -13.081 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -1.289 -1.711 -13.117 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -1.124 -2.446 -15.344 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -2.652 -3.303 -15.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -2.828 -1.285 -16.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -3.813 -1.172 -15.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -2.332 -0.342 -15.267 1.00 0.00 H new ATOM 545 N HIS A 98 -1.571 -2.608 -8.028 1.00 0.00 N ATOM 546 CA HIS A 98 -2.058 -2.628 -6.653 1.00 0.00 C ATOM 547 C HIS A 98 -1.670 -1.347 -5.920 1.00 0.00 C ATOM 548 O HIS A 98 -0.492 -1.000 -5.839 1.00 0.00 O ATOM 549 CB HIS A 98 -1.502 -3.843 -5.910 1.00 0.00 C ATOM 550 CG HIS A 98 -2.178 -5.129 -6.273 1.00 0.00 C ATOM 551 ND1 HIS A 98 -3.447 -5.379 -6.674 1.00 0.00 N flip ATOM 552 CD2 HIS A 98 -1.539 -6.350 -6.244 1.00 0.00 C flip ATOM 553 CE1 HIS A 98 -3.549 -6.733 -6.879 1.00 0.00 C flip ATOM 554 NE2 HIS A 98 -2.385 -7.296 -6.613 1.00 0.00 N flip ATOM 0 H HIS A 98 -0.618 -2.260 -8.133 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.146 -2.695 -6.680 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.436 -3.931 -6.120 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.603 -3.680 -4.837 1.00 0.00 H new ATOM 0 HD1 HIS A 98 -4.189 -4.690 -6.800 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -0.508 -6.509 -5.964 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -4.438 -7.253 -7.205 1.00 0.00 H new ATOM 562 N ALA A 99 -2.668 -0.649 -5.389 1.00 0.00 N ATOM 563 CA ALA A 99 -2.430 0.592 -4.662 1.00 0.00 C ATOM 564 C ALA A 99 -2.466 0.361 -3.155 1.00 0.00 C ATOM 565 O ALA A 99 -3.169 -0.525 -2.670 1.00 0.00 O ATOM 566 CB ALA A 99 -3.456 1.642 -5.062 1.00 0.00 C ATOM 0 H ALA A 99 -3.649 -0.922 -5.448 1.00 0.00 H new ATOM 0 HA ALA A 99 -1.435 0.953 -4.924 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -3.267 2.564 -4.512 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -3.380 1.836 -6.132 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -4.457 1.280 -4.829 1.00 0.00 H new ATOM 572 N PHE A 100 -1.704 1.164 -2.420 1.00 0.00 N ATOM 573 CA PHE A 100 -1.648 1.046 -0.968 1.00 0.00 C ATOM 574 C PHE A 100 -1.347 2.396 -0.324 1.00 0.00 C ATOM 575 O PHE A 100 -0.857 3.315 -0.981 1.00 0.00 O ATOM 576 CB PHE A 100 -0.584 0.025 -0.559 1.00 0.00 C ATOM 577 CG PHE A 100 -0.794 -1.334 -1.163 1.00 0.00 C ATOM 578 CD1 PHE A 100 -1.628 -2.257 -0.552 1.00 0.00 C ATOM 579 CD2 PHE A 100 -0.158 -1.689 -2.341 1.00 0.00 C ATOM 580 CE1 PHE A 100 -1.824 -3.508 -1.105 1.00 0.00 C ATOM 581 CE2 PHE A 100 -0.350 -2.939 -2.899 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.183 -3.850 -2.280 1.00 0.00 C ATOM 0 H PHE A 100 -1.117 1.903 -2.806 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.623 0.705 -0.618 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.397 0.397 -0.853 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.578 -0.066 0.527 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -2.131 -1.995 0.367 1.00 0.00 H new ATOM 0 HD2 PHE A 100 0.495 -0.981 -2.829 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -2.477 -4.218 -0.619 1.00 0.00 H new ATOM 0 HE2 PHE A 100 0.151 -3.203 -3.819 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.333 -4.828 -2.714 1.00 0.00 H new ATOM 592 N HIS A 101 -1.645 2.509 0.967 1.00 0.00 N ATOM 593 CA HIS A 101 -1.406 3.747 1.701 1.00 0.00 C ATOM 594 C HIS A 101 0.088 3.986 1.893 1.00 0.00 C ATOM 595 O HIS A 101 0.821 3.090 2.312 1.00 0.00 O ATOM 596 CB HIS A 101 -2.106 3.701 3.060 1.00 0.00 C ATOM 597 CG HIS A 101 -3.583 3.932 2.981 1.00 0.00 C ATOM 598 ND1 HIS A 101 -4.513 3.027 3.448 1.00 0.00 N ATOM 599 CD2 HIS A 101 -4.291 4.976 2.488 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.728 3.502 3.243 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.621 4.684 2.663 1.00 0.00 N ATOM 0 H HIS A 101 -2.052 1.759 1.526 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.815 4.571 1.117 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.923 2.731 3.521 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.663 4.453 3.713 1.00 0.00 H new ATOM 0 HD1 HIS A 101 -4.296 2.131 3.884 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.885 5.871 2.041 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.652 3.008 3.505 1.00 0.00 H new ATOM 609 N ARG A 102 0.533 5.199 1.582 1.00 0.00 N ATOM 610 CA ARG A 102 1.940 5.555 1.718 1.00 0.00 C ATOM 611 C ARG A 102 2.549 4.901 2.955 1.00 0.00 C ATOM 612 O ARG A 102 3.683 4.421 2.922 1.00 0.00 O ATOM 613 CB ARG A 102 2.099 7.074 1.801 1.00 0.00 C ATOM 614 CG ARG A 102 2.124 7.759 0.444 1.00 0.00 C ATOM 615 CD ARG A 102 3.535 7.831 -0.117 1.00 0.00 C ATOM 616 NE ARG A 102 4.360 8.802 0.597 1.00 0.00 N ATOM 617 CZ ARG A 102 5.687 8.756 0.632 1.00 0.00 C ATOM 618 NH1 ARG A 102 6.336 7.791 -0.005 1.00 0.00 N ATOM 619 NH2 ARG A 102 6.367 9.676 1.304 1.00 0.00 N ATOM 0 H ARG A 102 -0.061 5.952 1.234 1.00 0.00 H new ATOM 0 HA ARG A 102 2.468 5.189 0.837 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.280 7.485 2.391 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.022 7.306 2.333 1.00 0.00 H new ATOM 0 HG2 ARG A 102 1.482 7.217 -0.250 1.00 0.00 H new ATOM 0 HG3 ARG A 102 1.716 8.766 0.536 1.00 0.00 H new ATOM 0 HD2 ARG A 102 4.000 6.847 -0.057 1.00 0.00 H new ATOM 0 HD3 ARG A 102 3.492 8.099 -1.173 1.00 0.00 H new ATOM 0 HE ARG A 102 3.891 9.558 1.097 1.00 0.00 H new ATOM 0 HH11 ARG A 102 5.816 7.083 -0.523 1.00 0.00 H new ATOM 0 HH12 ARG A 102 7.355 7.757 0.023 1.00 0.00 H new ATOM 0 HH21 ARG A 102 5.871 10.420 1.795 1.00 0.00 H new ATOM 0 HH22 ARG A 102 7.386 9.639 1.330 1.00 0.00 H new ATOM 633 N LYS A 103 1.789 4.885 4.044 1.00 0.00 N ATOM 634 CA LYS A 103 2.252 4.290 5.292 1.00 0.00 C ATOM 635 C LYS A 103 2.130 2.770 5.248 1.00 0.00 C ATOM 636 O LYS A 103 3.131 2.055 5.295 1.00 0.00 O ATOM 637 CB LYS A 103 1.451 4.843 6.473 1.00 0.00 C ATOM 638 CG LYS A 103 2.064 4.527 7.826 1.00 0.00 C ATOM 639 CD LYS A 103 1.212 5.064 8.964 1.00 0.00 C ATOM 640 CE LYS A 103 2.039 5.287 10.221 1.00 0.00 C ATOM 641 NZ LYS A 103 1.180 5.463 11.425 1.00 0.00 N ATOM 0 H LYS A 103 0.849 5.278 4.088 1.00 0.00 H new ATOM 0 HA LYS A 103 3.303 4.549 5.421 1.00 0.00 H new ATOM 0 HB2 LYS A 103 1.363 5.924 6.367 1.00 0.00 H new ATOM 0 HB3 LYS A 103 0.440 4.436 6.438 1.00 0.00 H new ATOM 0 HG2 LYS A 103 2.176 3.448 7.932 1.00 0.00 H new ATOM 0 HG3 LYS A 103 3.063 4.959 7.883 1.00 0.00 H new ATOM 0 HD2 LYS A 103 0.748 6.003 8.661 1.00 0.00 H new ATOM 0 HD3 LYS A 103 0.405 4.364 9.178 1.00 0.00 H new ATOM 0 HE2 LYS A 103 2.707 4.439 10.372 1.00 0.00 H new ATOM 0 HE3 LYS A 103 2.667 6.168 10.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 1.780 5.612 12.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 0.560 6.288 11.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 0.599 4.612 11.564 1.00 0.00 H new ATOM 655 N CYS A 104 0.897 2.283 5.157 1.00 0.00 N ATOM 656 CA CYS A 104 0.644 0.848 5.105 1.00 0.00 C ATOM 657 C CYS A 104 1.718 0.135 4.289 1.00 0.00 C ATOM 658 O CYS A 104 2.278 -0.873 4.723 1.00 0.00 O ATOM 659 CB CYS A 104 -0.736 0.574 4.503 1.00 0.00 C ATOM 660 SG CYS A 104 -2.124 1.129 5.544 1.00 0.00 S ATOM 0 H CYS A 104 0.057 2.861 5.118 1.00 0.00 H new ATOM 0 HA CYS A 104 0.672 0.462 6.124 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.802 1.068 3.534 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.836 -0.496 4.323 1.00 0.00 H new ATOM 0 HG CYS A 104 -3.241 0.679 5.054 1.00 0.00 H new ATOM 665 N LEU A 105 2.001 0.664 3.103 1.00 0.00 N ATOM 666 CA LEU A 105 3.008 0.079 2.225 1.00 0.00 C ATOM 667 C LEU A 105 4.361 0.002 2.924 1.00 0.00 C ATOM 668 O LEU A 105 4.890 -1.086 3.155 1.00 0.00 O ATOM 669 CB LEU A 105 3.131 0.900 0.940 1.00 0.00 C ATOM 670 CG LEU A 105 3.847 0.218 -0.226 1.00 0.00 C ATOM 671 CD1 LEU A 105 3.132 -1.068 -0.613 1.00 0.00 C ATOM 672 CD2 LEU A 105 3.940 1.158 -1.419 1.00 0.00 C ATOM 0 H LEU A 105 1.547 1.497 2.728 1.00 0.00 H new ATOM 0 HA LEU A 105 2.692 -0.933 1.973 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.129 1.178 0.613 1.00 0.00 H new ATOM 0 HB3 LEU A 105 3.658 1.825 1.173 1.00 0.00 H new ATOM 0 HG LEU A 105 4.859 -0.034 0.092 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.656 -1.540 -1.444 1.00 0.00 H new ATOM 0 HD12 LEU A 105 3.118 -1.747 0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 105 2.109 -0.840 -0.911 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.453 0.655 -2.239 1.00 0.00 H new ATOM 0 HD22 LEU A 105 2.937 1.442 -1.738 1.00 0.00 H new ATOM 0 HD23 LEU A 105 4.497 2.051 -1.136 1.00 0.00 H new ATOM 684 N ILE A 106 4.915 1.162 3.260 1.00 0.00 N ATOM 685 CA ILE A 106 6.205 1.225 3.936 1.00 0.00 C ATOM 686 C ILE A 106 6.299 0.177 5.040 1.00 0.00 C ATOM 687 O ILE A 106 7.209 -0.652 5.048 1.00 0.00 O ATOM 688 CB ILE A 106 6.455 2.618 4.543 1.00 0.00 C ATOM 689 CG1 ILE A 106 6.573 3.668 3.436 1.00 0.00 C ATOM 690 CG2 ILE A 106 7.710 2.604 5.402 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.285 5.077 3.905 1.00 0.00 C ATOM 0 H ILE A 106 4.491 2.071 3.075 1.00 0.00 H new ATOM 0 HA ILE A 106 6.966 1.024 3.182 1.00 0.00 H new ATOM 0 HB ILE A 106 5.607 2.879 5.176 1.00 0.00 H new ATOM 0 HG12 ILE A 106 7.579 3.632 3.018 1.00 0.00 H new ATOM 0 HG13 ILE A 106 5.884 3.414 2.631 1.00 0.00 H new ATOM 0 HG21 ILE A 106 7.873 3.596 5.824 1.00 0.00 H new ATOM 0 HG22 ILE A 106 7.590 1.881 6.209 1.00 0.00 H new ATOM 0 HG23 ILE A 106 8.567 2.325 4.789 1.00 0.00 H new ATOM 0 HD11 ILE A 106 6.388 5.767 3.068 1.00 0.00 H new ATOM 0 HD12 ILE A 106 5.269 5.130 4.296 1.00 0.00 H new ATOM 0 HD13 ILE A 106 6.991 5.351 4.689 1.00 0.00 H new ATOM 703 N LYS A 107 5.351 0.219 5.970 1.00 0.00 N ATOM 704 CA LYS A 107 5.323 -0.728 7.078 1.00 0.00 C ATOM 705 C LYS A 107 5.456 -2.161 6.572 1.00 0.00 C ATOM 706 O LYS A 107 6.318 -2.912 7.028 1.00 0.00 O ATOM 707 CB LYS A 107 4.026 -0.575 7.874 1.00 0.00 C ATOM 708 CG LYS A 107 4.185 -0.860 9.358 1.00 0.00 C ATOM 709 CD LYS A 107 2.933 -1.491 9.942 1.00 0.00 C ATOM 710 CE LYS A 107 1.966 -0.437 10.458 1.00 0.00 C ATOM 711 NZ LYS A 107 2.437 0.172 11.733 1.00 0.00 N ATOM 0 H LYS A 107 4.591 0.900 5.978 1.00 0.00 H new ATOM 0 HA LYS A 107 6.169 -0.512 7.730 1.00 0.00 H new ATOM 0 HB2 LYS A 107 3.649 0.440 7.746 1.00 0.00 H new ATOM 0 HB3 LYS A 107 3.275 -1.249 7.462 1.00 0.00 H new ATOM 0 HG2 LYS A 107 5.035 -1.525 9.513 1.00 0.00 H new ATOM 0 HG3 LYS A 107 4.406 0.068 9.886 1.00 0.00 H new ATOM 0 HD2 LYS A 107 2.441 -2.096 9.181 1.00 0.00 H new ATOM 0 HD3 LYS A 107 3.208 -2.163 10.755 1.00 0.00 H new ATOM 0 HE2 LYS A 107 1.844 0.343 9.706 1.00 0.00 H new ATOM 0 HE3 LYS A 107 0.986 -0.888 10.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 1.658 0.702 12.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 2.755 -0.578 12.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 3.228 0.818 11.538 1.00 0.00 H new ATOM 725 N TRP A 108 4.599 -2.532 5.628 1.00 0.00 N ATOM 726 CA TRP A 108 4.623 -3.875 5.060 1.00 0.00 C ATOM 727 C TRP A 108 5.989 -4.189 4.461 1.00 0.00 C ATOM 728 O TRP A 108 6.547 -5.263 4.691 1.00 0.00 O ATOM 729 CB TRP A 108 3.539 -4.017 3.990 1.00 0.00 C ATOM 730 CG TRP A 108 3.430 -5.405 3.435 1.00 0.00 C ATOM 731 CD1 TRP A 108 3.870 -5.837 2.216 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.842 -6.541 4.078 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.591 -7.174 2.063 1.00 0.00 N ATOM 734 CE2 TRP A 108 2.962 -7.629 3.191 1.00 0.00 C ATOM 735 CE3 TRP A 108 2.229 -6.746 5.316 1.00 0.00 C ATOM 736 CZ2 TRP A 108 2.489 -8.901 3.506 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.760 -8.008 5.627 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.892 -9.072 4.725 1.00 0.00 C ATOM 0 H TRP A 108 3.879 -1.922 5.240 1.00 0.00 H new ATOM 0 HA TRP A 108 4.428 -4.586 5.863 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.578 -3.727 4.416 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.749 -3.323 3.176 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.364 -5.219 1.481 1.00 0.00 H new ATOM 0 HE1 TRP A 108 3.816 -7.736 1.242 1.00 0.00 H new ATOM 0 HE3 TRP A 108 2.123 -5.932 6.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 2.590 -9.723 2.813 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 1.284 -8.177 6.581 1.00 0.00 H new ATOM 0 HH2 TRP A 108 1.515 -10.047 4.998 1.00 0.00 H new ATOM 749 N LEU A 109 6.525 -3.247 3.693 1.00 0.00 N ATOM 750 CA LEU A 109 7.828 -3.423 3.062 1.00 0.00 C ATOM 751 C LEU A 109 8.893 -3.769 4.097 1.00 0.00 C ATOM 752 O LEU A 109 9.768 -4.597 3.848 1.00 0.00 O ATOM 753 CB LEU A 109 8.227 -2.154 2.307 1.00 0.00 C ATOM 754 CG LEU A 109 7.392 -1.817 1.072 1.00 0.00 C ATOM 755 CD1 LEU A 109 7.744 -0.432 0.550 1.00 0.00 C ATOM 756 CD2 LEU A 109 7.595 -2.865 -0.013 1.00 0.00 C ATOM 0 H LEU A 109 6.077 -2.353 3.492 1.00 0.00 H new ATOM 0 HA LEU A 109 7.753 -4.250 2.356 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.173 -1.312 2.998 1.00 0.00 H new ATOM 0 HB3 LEU A 109 9.269 -2.250 2.001 1.00 0.00 H new ATOM 0 HG LEU A 109 6.340 -1.819 1.358 1.00 0.00 H new ATOM 0 HD11 LEU A 109 7.139 -0.210 -0.329 1.00 0.00 H new ATOM 0 HD12 LEU A 109 7.545 0.310 1.324 1.00 0.00 H new ATOM 0 HD13 LEU A 109 8.800 -0.402 0.281 1.00 0.00 H new ATOM 0 HD21 LEU A 109 6.993 -2.608 -0.884 1.00 0.00 H new ATOM 0 HD22 LEU A 109 8.647 -2.897 -0.296 1.00 0.00 H new ATOM 0 HD23 LEU A 109 7.291 -3.842 0.363 1.00 0.00 H new ATOM 768 N GLU A 110 8.809 -3.130 5.260 1.00 0.00 N ATOM 769 CA GLU A 110 9.766 -3.372 6.334 1.00 0.00 C ATOM 770 C GLU A 110 9.819 -4.854 6.692 1.00 0.00 C ATOM 771 O GLU A 110 10.846 -5.510 6.517 1.00 0.00 O ATOM 772 CB GLU A 110 9.396 -2.550 7.571 1.00 0.00 C ATOM 773 CG GLU A 110 9.584 -1.054 7.386 1.00 0.00 C ATOM 774 CD GLU A 110 11.000 -0.602 7.689 1.00 0.00 C ATOM 775 OE1 GLU A 110 11.424 -0.723 8.857 1.00 0.00 O ATOM 776 OE2 GLU A 110 11.683 -0.128 6.757 1.00 0.00 O ATOM 0 H GLU A 110 8.089 -2.442 5.482 1.00 0.00 H new ATOM 0 HA GLU A 110 10.752 -3.065 5.984 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.356 -2.748 7.830 1.00 0.00 H new ATOM 0 HB3 GLU A 110 10.003 -2.883 8.413 1.00 0.00 H new ATOM 0 HG2 GLU A 110 9.332 -0.784 6.360 1.00 0.00 H new ATOM 0 HG3 GLU A 110 8.890 -0.521 8.036 1.00 0.00 H new ATOM 783 N VAL A 111 8.705 -5.376 7.195 1.00 0.00 N ATOM 784 CA VAL A 111 8.623 -6.780 7.578 1.00 0.00 C ATOM 785 C VAL A 111 8.772 -7.690 6.363 1.00 0.00 C ATOM 786 O VAL A 111 9.615 -8.588 6.348 1.00 0.00 O ATOM 787 CB VAL A 111 7.288 -7.094 8.279 1.00 0.00 C ATOM 788 CG1 VAL A 111 6.114 -6.705 7.393 1.00 0.00 C ATOM 789 CG2 VAL A 111 7.217 -8.567 8.655 1.00 0.00 C ATOM 0 H VAL A 111 7.846 -4.847 7.347 1.00 0.00 H new ATOM 0 HA VAL A 111 9.442 -6.967 8.272 1.00 0.00 H new ATOM 0 HB VAL A 111 7.232 -6.505 9.195 1.00 0.00 H new ATOM 0 HG11 VAL A 111 5.180 -6.934 7.905 1.00 0.00 H new ATOM 0 HG12 VAL A 111 6.158 -5.637 7.179 1.00 0.00 H new ATOM 0 HG13 VAL A 111 6.162 -7.264 6.459 1.00 0.00 H new ATOM 0 HG21 VAL A 111 6.267 -8.771 9.149 1.00 0.00 H new ATOM 0 HG22 VAL A 111 7.296 -9.177 7.755 1.00 0.00 H new ATOM 0 HG23 VAL A 111 8.037 -8.810 9.331 1.00 0.00 H new ATOM 799 N ARG A 112 7.950 -7.452 5.347 1.00 0.00 N ATOM 800 CA ARG A 112 7.990 -8.250 4.128 1.00 0.00 C ATOM 801 C ARG A 112 8.126 -7.358 2.898 1.00 0.00 C ATOM 802 O ARG A 112 7.379 -6.394 2.731 1.00 0.00 O ATOM 803 CB ARG A 112 6.728 -9.107 4.013 1.00 0.00 C ATOM 804 CG ARG A 112 6.864 -10.480 4.651 1.00 0.00 C ATOM 805 CD ARG A 112 5.589 -11.294 4.497 1.00 0.00 C ATOM 806 NE ARG A 112 4.542 -10.851 5.414 1.00 0.00 N ATOM 807 CZ ARG A 112 3.564 -11.638 5.848 1.00 0.00 C ATOM 808 NH1 ARG A 112 3.499 -12.901 5.451 1.00 0.00 N ATOM 809 NH2 ARG A 112 2.648 -11.161 6.682 1.00 0.00 N ATOM 0 H ARG A 112 7.248 -6.712 5.344 1.00 0.00 H new ATOM 0 HA ARG A 112 8.861 -8.903 4.180 1.00 0.00 H new ATOM 0 HB2 ARG A 112 5.897 -8.579 4.480 1.00 0.00 H new ATOM 0 HB3 ARG A 112 6.476 -9.229 2.959 1.00 0.00 H new ATOM 0 HG2 ARG A 112 7.696 -11.015 4.193 1.00 0.00 H new ATOM 0 HG3 ARG A 112 7.101 -10.369 5.709 1.00 0.00 H new ATOM 0 HD2 ARG A 112 5.230 -11.214 3.471 1.00 0.00 H new ATOM 0 HD3 ARG A 112 5.807 -12.347 4.677 1.00 0.00 H new ATOM 0 HE ARG A 112 4.563 -9.884 5.739 1.00 0.00 H new ATOM 0 HH11 ARG A 112 4.201 -13.271 4.810 1.00 0.00 H new ATOM 0 HH12 ARG A 112 2.747 -13.503 5.786 1.00 0.00 H new ATOM 0 HH21 ARG A 112 2.695 -10.190 6.990 1.00 0.00 H new ATOM 0 HH22 ARG A 112 1.897 -11.766 7.015 1.00 0.00 H new ATOM 823 N LYS A 113 9.086 -7.685 2.039 1.00 0.00 N ATOM 824 CA LYS A 113 9.321 -6.915 0.824 1.00 0.00 C ATOM 825 C LYS A 113 8.470 -7.442 -0.327 1.00 0.00 C ATOM 826 O LYS A 113 8.949 -7.586 -1.452 1.00 0.00 O ATOM 827 CB LYS A 113 10.802 -6.966 0.441 1.00 0.00 C ATOM 828 CG LYS A 113 11.653 -5.938 1.167 1.00 0.00 C ATOM 829 CD LYS A 113 13.067 -5.893 0.613 1.00 0.00 C ATOM 830 CE LYS A 113 13.697 -4.522 0.803 1.00 0.00 C ATOM 831 NZ LYS A 113 15.171 -4.555 0.593 1.00 0.00 N ATOM 0 H LYS A 113 9.714 -8.479 2.163 1.00 0.00 H new ATOM 0 HA LYS A 113 9.038 -5.881 1.019 1.00 0.00 H new ATOM 0 HB2 LYS A 113 11.190 -7.962 0.654 1.00 0.00 H new ATOM 0 HB3 LYS A 113 10.896 -6.810 -0.634 1.00 0.00 H new ATOM 0 HG2 LYS A 113 11.194 -4.954 1.075 1.00 0.00 H new ATOM 0 HG3 LYS A 113 11.685 -6.176 2.230 1.00 0.00 H new ATOM 0 HD2 LYS A 113 13.678 -6.647 1.110 1.00 0.00 H new ATOM 0 HD3 LYS A 113 13.051 -6.144 -0.448 1.00 0.00 H new ATOM 0 HE2 LYS A 113 13.247 -3.816 0.106 1.00 0.00 H new ATOM 0 HE3 LYS A 113 13.481 -4.159 1.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 15.563 -3.602 0.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 15.604 -5.210 1.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 15.377 -4.877 -0.374 1.00 0.00 H new ATOM 845 N VAL A 114 7.204 -7.726 -0.039 1.00 0.00 N ATOM 846 CA VAL A 114 6.285 -8.235 -1.051 1.00 0.00 C ATOM 847 C VAL A 114 4.939 -7.523 -0.978 1.00 0.00 C ATOM 848 O VAL A 114 4.696 -6.721 -0.075 1.00 0.00 O ATOM 849 CB VAL A 114 6.061 -9.750 -0.894 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.373 -10.503 -1.050 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.416 -10.058 0.449 1.00 0.00 C ATOM 0 H VAL A 114 6.791 -7.612 0.887 1.00 0.00 H new ATOM 0 HA VAL A 114 6.743 -8.042 -2.021 1.00 0.00 H new ATOM 0 HB VAL A 114 5.383 -10.082 -1.681 1.00 0.00 H new ATOM 0 HG11 VAL A 114 7.195 -11.572 -0.936 1.00 0.00 H new ATOM 0 HG12 VAL A 114 7.789 -10.308 -2.038 1.00 0.00 H new ATOM 0 HG13 VAL A 114 8.077 -10.169 -0.288 1.00 0.00 H new ATOM 0 HG21 VAL A 114 5.265 -11.134 0.542 1.00 0.00 H new ATOM 0 HG22 VAL A 114 6.066 -9.712 1.253 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.454 -9.550 0.516 1.00 0.00 H new ATOM 861 N CYS A 115 4.066 -7.820 -1.934 1.00 0.00 N ATOM 862 CA CYS A 115 2.743 -7.210 -1.980 1.00 0.00 C ATOM 863 C CYS A 115 1.735 -8.034 -1.185 1.00 0.00 C ATOM 864 O CYS A 115 1.617 -9.248 -1.354 1.00 0.00 O ATOM 865 CB CYS A 115 2.273 -7.069 -3.429 1.00 0.00 C ATOM 866 SG CYS A 115 0.766 -6.066 -3.628 1.00 0.00 S ATOM 0 H CYS A 115 4.251 -8.481 -2.689 1.00 0.00 H new ATOM 0 HA CYS A 115 2.812 -6.220 -1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 115 3.074 -6.622 -4.018 1.00 0.00 H new ATOM 0 HB3 CYS A 115 2.092 -8.063 -3.839 1.00 0.00 H new ATOM 0 HG CYS A 115 0.922 -4.924 -3.027 1.00 0.00 H new ATOM 871 N PRO A 116 0.991 -7.361 -0.295 1.00 0.00 N ATOM 872 CA PRO A 116 -0.020 -8.011 0.544 1.00 0.00 C ATOM 873 C PRO A 116 -1.229 -8.477 -0.261 1.00 0.00 C ATOM 874 O PRO A 116 -2.223 -8.936 0.303 1.00 0.00 O ATOM 875 CB PRO A 116 -0.426 -6.910 1.528 1.00 0.00 C ATOM 876 CG PRO A 116 -0.127 -5.636 0.815 1.00 0.00 C ATOM 877 CD PRO A 116 1.079 -5.913 -0.040 1.00 0.00 C ATOM 0 HA PRO A 116 0.366 -8.910 1.024 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.482 -6.980 1.787 1.00 0.00 H new ATOM 0 HB3 PRO A 116 0.136 -6.984 2.459 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -0.974 -5.322 0.205 1.00 0.00 H new ATOM 0 HG3 PRO A 116 0.072 -4.831 1.522 1.00 0.00 H new ATOM 0 HD2 PRO A 116 1.055 -5.340 -0.967 1.00 0.00 H new ATOM 0 HD3 PRO A 116 2.004 -5.651 0.473 1.00 0.00 H new ATOM 885 N LEU A 117 -1.136 -8.358 -1.580 1.00 0.00 N ATOM 886 CA LEU A 117 -2.222 -8.769 -2.464 1.00 0.00 C ATOM 887 C LEU A 117 -1.798 -9.943 -3.339 1.00 0.00 C ATOM 888 O LEU A 117 -2.240 -11.074 -3.137 1.00 0.00 O ATOM 889 CB LEU A 117 -2.663 -7.596 -3.342 1.00 0.00 C ATOM 890 CG LEU A 117 -3.711 -6.662 -2.737 1.00 0.00 C ATOM 891 CD1 LEU A 117 -3.927 -5.452 -3.633 1.00 0.00 C ATOM 892 CD2 LEU A 117 -5.021 -7.403 -2.514 1.00 0.00 C ATOM 0 H LEU A 117 -0.320 -7.980 -2.062 1.00 0.00 H new ATOM 0 HA LEU A 117 -3.061 -9.087 -1.845 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -1.782 -7.006 -3.595 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.058 -7.996 -4.276 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.345 -6.313 -1.771 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -4.676 -4.798 -3.187 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -2.989 -4.908 -3.742 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.271 -5.782 -4.613 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -5.755 -6.722 -2.083 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.392 -7.781 -3.467 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -4.856 -8.237 -1.832 1.00 0.00 H new ATOM 904 N CYS A 118 -0.935 -9.668 -4.312 1.00 0.00 N ATOM 905 CA CYS A 118 -0.448 -10.701 -5.218 1.00 0.00 C ATOM 906 C CYS A 118 0.631 -11.548 -4.548 1.00 0.00 C ATOM 907 O CYS A 118 0.906 -12.669 -4.972 1.00 0.00 O ATOM 908 CB CYS A 118 0.105 -10.068 -6.496 1.00 0.00 C ATOM 909 SG CYS A 118 1.304 -8.728 -6.204 1.00 0.00 S ATOM 0 H CYS A 118 -0.559 -8.737 -4.493 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.286 -11.349 -5.475 1.00 0.00 H new ATOM 0 HB2 CYS A 118 0.582 -10.843 -7.096 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -0.725 -9.676 -7.083 1.00 0.00 H new ATOM 0 HG CYS A 118 0.784 -7.847 -5.402 1.00 0.00 H new ATOM 914 N ASN A 119 1.238 -11.001 -3.500 1.00 0.00 N ATOM 915 CA ASN A 119 2.287 -11.705 -2.771 1.00 0.00 C ATOM 916 C ASN A 119 3.469 -12.016 -3.685 1.00 0.00 C ATOM 917 O ASN A 119 3.968 -13.141 -3.710 1.00 0.00 O ATOM 918 CB ASN A 119 1.738 -13.001 -2.170 1.00 0.00 C ATOM 919 CG ASN A 119 1.060 -12.776 -0.833 1.00 0.00 C ATOM 920 OD1 ASN A 119 0.731 -11.645 -0.473 1.00 0.00 O ATOM 921 ND2 ASN A 119 0.850 -13.855 -0.087 1.00 0.00 N ATOM 0 H ASN A 119 1.022 -10.073 -3.137 1.00 0.00 H new ATOM 0 HA ASN A 119 2.633 -11.057 -1.966 1.00 0.00 H new ATOM 0 HB2 ASN A 119 1.026 -13.448 -2.865 1.00 0.00 H new ATOM 0 HB3 ASN A 119 2.553 -13.714 -2.046 1.00 0.00 H new ATOM 0 HD21 ASN A 119 0.400 -13.766 0.824 1.00 0.00 H new ATOM 0 HD22 ASN A 119 1.139 -14.773 -0.425 1.00 0.00 H new ATOM 928 N MET A 120 3.912 -11.011 -4.433 1.00 0.00 N ATOM 929 CA MET A 120 5.037 -11.177 -5.346 1.00 0.00 C ATOM 930 C MET A 120 6.237 -10.356 -4.886 1.00 0.00 C ATOM 931 O MET A 120 6.097 -9.313 -4.246 1.00 0.00 O ATOM 932 CB MET A 120 4.635 -10.764 -6.764 1.00 0.00 C ATOM 933 CG MET A 120 3.860 -11.836 -7.512 1.00 0.00 C ATOM 934 SD MET A 120 4.936 -13.009 -8.359 1.00 0.00 S ATOM 935 CE MET A 120 3.844 -14.420 -8.514 1.00 0.00 C ATOM 0 H MET A 120 3.510 -10.074 -4.425 1.00 0.00 H new ATOM 0 HA MET A 120 5.319 -12.230 -5.347 1.00 0.00 H new ATOM 0 HB2 MET A 120 4.030 -9.859 -6.712 1.00 0.00 H new ATOM 0 HB3 MET A 120 5.533 -10.515 -7.330 1.00 0.00 H new ATOM 0 HG2 MET A 120 3.223 -12.375 -6.810 1.00 0.00 H new ATOM 0 HG3 MET A 120 3.202 -11.362 -8.240 1.00 0.00 H new ATOM 0 HE1 MET A 120 4.367 -15.231 -9.020 1.00 0.00 H new ATOM 0 HE2 MET A 120 3.534 -14.751 -7.523 1.00 0.00 H new ATOM 0 HE3 MET A 120 2.965 -14.138 -9.094 1.00 0.00 H new ATOM 945 N PRO A 121 7.445 -10.835 -5.217 1.00 0.00 N ATOM 946 CA PRO A 121 8.693 -10.160 -4.847 1.00 0.00 C ATOM 947 C PRO A 121 8.893 -8.854 -5.609 1.00 0.00 C ATOM 948 O PRO A 121 9.150 -8.860 -6.813 1.00 0.00 O ATOM 949 CB PRO A 121 9.772 -11.175 -5.231 1.00 0.00 C ATOM 950 CG PRO A 121 9.152 -11.999 -6.306 1.00 0.00 C ATOM 951 CD PRO A 121 7.686 -12.072 -5.978 1.00 0.00 C ATOM 0 HA PRO A 121 8.709 -9.879 -3.794 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.675 -10.678 -5.585 1.00 0.00 H new ATOM 0 HB3 PRO A 121 10.059 -11.789 -4.378 1.00 0.00 H new ATOM 0 HG2 PRO A 121 9.311 -11.547 -7.285 1.00 0.00 H new ATOM 0 HG3 PRO A 121 9.595 -12.995 -6.339 1.00 0.00 H new ATOM 0 HD2 PRO A 121 7.074 -12.115 -6.879 1.00 0.00 H new ATOM 0 HD3 PRO A 121 7.450 -12.958 -5.389 1.00 0.00 H new