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 106:sc= -1.3 USER MOD Set 1.2: A 98 HIS : no HD1:sc= -3.23! K(o=-5!,f=-6.3) USER MOD Set 1.3: A 115 CYS SG : rot 152:sc= 0.751 USER MOD Set 1.4: A 118 CYS SG : rot -55:sc= -1.18 USER MOD Set 2.1: A 78 CYS SG : rot 130:sc= 0.419 USER MOD Set 2.2: A 81 CYS SG : rot -60:sc= -0.696 USER MOD Set 2.3: A 101 HIS : no HE2:sc= -2.19! X(o=-3.2!,f=-3) USER MOD Set 2.4: A 104 CYS SG : rot -169:sc= -0.776 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 CYS SG : rot 180:sc= 0 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 LYS NZ :NH3+ 153:sc= -0.116 (180deg=-0.558) USER MOD Single : A 107 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 LYS NZ :NH3+ 141:sc= 0.503 (180deg=-0.00128) USER MOD Single : A 119 ASN : amide:sc= -0.348 X(o=-0.35,f=-0.67) USER MOD Single : A 120 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -10.010 -1.421 -1.688 1.00 0.00 N ATOM 226 CA LEU A 77 -9.730 -1.078 -0.298 1.00 0.00 C ATOM 227 C LEU A 77 -8.376 -1.629 0.137 1.00 0.00 C ATOM 228 O LEU A 77 -8.048 -2.785 -0.132 1.00 0.00 O ATOM 229 CB LEU A 77 -10.831 -1.623 0.614 1.00 0.00 C ATOM 230 CG LEU A 77 -12.266 -1.285 0.209 1.00 0.00 C ATOM 231 CD1 LEU A 77 -13.245 -2.256 0.851 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.606 0.148 0.591 1.00 0.00 C ATOM 0 HA LEU A 77 -9.703 0.009 -0.216 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.733 -2.708 0.660 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.660 -1.245 1.622 1.00 0.00 H new ATOM 0 HG LEU A 77 -12.348 -1.380 -0.874 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -14.261 -2.000 0.551 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -13.016 -3.271 0.527 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -13.160 -2.194 1.936 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -13.631 0.370 0.295 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -12.505 0.271 1.669 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -11.925 0.831 0.083 1.00 0.00 H new ATOM 244 N CYS A 78 -7.593 -0.794 0.812 1.00 0.00 N ATOM 245 CA CYS A 78 -6.274 -1.196 1.287 1.00 0.00 C ATOM 246 C CYS A 78 -6.321 -2.590 1.906 1.00 0.00 C ATOM 247 O CYS A 78 -7.395 -3.115 2.198 1.00 0.00 O ATOM 248 CB CYS A 78 -5.748 -0.189 2.311 1.00 0.00 C ATOM 249 SG CYS A 78 -3.981 -0.384 2.706 1.00 0.00 S ATOM 0 H CYS A 78 -7.849 0.166 1.043 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.599 -1.219 0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -5.915 0.819 1.932 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.327 -0.285 3.229 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.384 0.766 2.605 1.00 0.00 H new ATOM 254 N ALA A 79 -5.148 -3.183 2.104 1.00 0.00 N ATOM 255 CA ALA A 79 -5.055 -4.514 2.690 1.00 0.00 C ATOM 256 C ALA A 79 -4.350 -4.471 4.042 1.00 0.00 C ATOM 257 O ALA A 79 -4.691 -5.222 4.956 1.00 0.00 O ATOM 258 CB ALA A 79 -4.327 -5.458 1.744 1.00 0.00 C ATOM 0 H ALA A 79 -4.249 -2.762 1.867 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.068 -4.885 2.849 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.265 -6.448 2.195 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -4.872 -5.521 0.802 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.322 -5.081 1.556 1.00 0.00 H new ATOM 264 N VAL A 80 -3.365 -3.587 4.162 1.00 0.00 N ATOM 265 CA VAL A 80 -2.612 -3.445 5.403 1.00 0.00 C ATOM 266 C VAL A 80 -3.483 -2.865 6.511 1.00 0.00 C ATOM 267 O VAL A 80 -3.478 -3.355 7.640 1.00 0.00 O ATOM 268 CB VAL A 80 -1.378 -2.544 5.210 1.00 0.00 C ATOM 269 CG1 VAL A 80 -0.626 -2.380 6.523 1.00 0.00 C ATOM 270 CG2 VAL A 80 -0.467 -3.111 4.132 1.00 0.00 C ATOM 0 H VAL A 80 -3.070 -2.958 3.415 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.282 -4.444 5.690 1.00 0.00 H new ATOM 0 HB VAL A 80 -1.716 -1.559 4.887 1.00 0.00 H new ATOM 0 HG11 VAL A 80 0.243 -1.740 6.367 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.283 -1.925 7.264 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.298 -3.357 6.879 1.00 0.00 H new ATOM 0 HG21 VAL A 80 0.400 -2.461 4.009 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.135 -4.108 4.423 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.012 -3.171 3.190 1.00 0.00 H new ATOM 280 N CYS A 81 -4.232 -1.818 6.181 1.00 0.00 N ATOM 281 CA CYS A 81 -5.109 -1.170 7.147 1.00 0.00 C ATOM 282 C CYS A 81 -6.572 -1.489 6.853 1.00 0.00 C ATOM 283 O CYS A 81 -7.439 -1.332 7.715 1.00 0.00 O ATOM 284 CB CYS A 81 -4.893 0.345 7.129 1.00 0.00 C ATOM 285 SG CYS A 81 -5.517 1.167 5.628 1.00 0.00 S ATOM 0 H CYS A 81 -4.249 -1.400 5.251 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.863 -1.554 8.137 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.383 0.781 8.000 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -3.827 0.550 7.226 1.00 0.00 H new ATOM 0 HG CYS A 81 -4.913 0.682 4.584 1.00 0.00 H new ATOM 290 N LEU A 82 -6.840 -1.938 5.632 1.00 0.00 N ATOM 291 CA LEU A 82 -8.198 -2.280 5.223 1.00 0.00 C ATOM 292 C LEU A 82 -9.143 -1.101 5.432 1.00 0.00 C ATOM 293 O LEU A 82 -10.190 -1.238 6.063 1.00 0.00 O ATOM 294 CB LEU A 82 -8.697 -3.494 6.009 1.00 0.00 C ATOM 295 CG LEU A 82 -7.891 -4.782 5.838 1.00 0.00 C ATOM 296 CD1 LEU A 82 -8.257 -5.788 6.918 1.00 0.00 C ATOM 297 CD2 LEU A 82 -8.120 -5.375 4.455 1.00 0.00 C ATOM 0 H LEU A 82 -6.135 -2.074 4.908 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.181 -2.524 4.161 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -8.711 -3.236 7.068 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -9.728 -3.693 5.716 1.00 0.00 H new ATOM 0 HG LEU A 82 -6.833 -4.541 5.938 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -7.673 -6.698 6.780 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.041 -5.364 7.899 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.319 -6.024 6.850 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -7.539 -6.291 4.351 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.179 -5.601 4.327 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -7.807 -4.659 3.696 1.00 0.00 H new ATOM 309 N GLU A 83 -8.766 0.055 4.896 1.00 0.00 N ATOM 310 CA GLU A 83 -9.581 1.257 5.023 1.00 0.00 C ATOM 311 C GLU A 83 -9.762 1.938 3.669 1.00 0.00 C ATOM 312 O GLU A 83 -8.790 2.210 2.964 1.00 0.00 O ATOM 313 CB GLU A 83 -8.942 2.232 6.015 1.00 0.00 C ATOM 314 CG GLU A 83 -9.220 1.890 7.469 1.00 0.00 C ATOM 315 CD GLU A 83 -8.233 2.539 8.420 1.00 0.00 C ATOM 316 OE1 GLU A 83 -8.401 3.739 8.721 1.00 0.00 O ATOM 317 OE2 GLU A 83 -7.293 1.847 8.862 1.00 0.00 O ATOM 0 H GLU A 83 -7.902 0.185 4.370 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.562 0.961 5.396 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -7.864 2.247 5.854 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.309 3.238 5.811 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -10.230 2.209 7.727 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -9.185 0.808 7.597 1.00 0.00 H new ATOM 324 N ASP A 84 -11.012 2.210 3.312 1.00 0.00 N ATOM 325 CA ASP A 84 -11.322 2.859 2.044 1.00 0.00 C ATOM 326 C ASP A 84 -10.263 3.901 1.694 1.00 0.00 C ATOM 327 O ASP A 84 -10.007 4.824 2.467 1.00 0.00 O ATOM 328 CB ASP A 84 -12.701 3.517 2.106 1.00 0.00 C ATOM 329 CG ASP A 84 -13.785 2.548 2.536 1.00 0.00 C ATOM 330 OD1 ASP A 84 -13.810 2.178 3.728 1.00 0.00 O ATOM 331 OD2 ASP A 84 -14.608 2.160 1.680 1.00 0.00 O ATOM 0 H ASP A 84 -11.828 1.991 3.884 1.00 0.00 H new ATOM 0 HA ASP A 84 -11.327 2.096 1.266 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -12.670 4.355 2.802 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -12.950 3.925 1.127 1.00 0.00 H new ATOM 336 N PHE A 85 -9.651 3.745 0.525 1.00 0.00 N ATOM 337 CA PHE A 85 -8.618 4.670 0.074 1.00 0.00 C ATOM 338 C PHE A 85 -9.124 6.109 0.112 1.00 0.00 C ATOM 339 O PHE A 85 -10.259 6.391 -0.271 1.00 0.00 O ATOM 340 CB PHE A 85 -8.168 4.313 -1.345 1.00 0.00 C ATOM 341 CG PHE A 85 -7.355 3.053 -1.416 1.00 0.00 C ATOM 342 CD1 PHE A 85 -6.169 2.937 -0.709 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.776 1.984 -2.190 1.00 0.00 C ATOM 344 CE1 PHE A 85 -5.418 1.778 -0.772 1.00 0.00 C ATOM 345 CE2 PHE A 85 -7.030 0.822 -2.257 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.849 0.720 -1.548 1.00 0.00 C ATOM 0 H PHE A 85 -9.852 2.987 -0.127 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.767 4.584 0.750 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -9.047 4.205 -1.980 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -7.582 5.138 -1.750 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -5.827 3.762 -0.101 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -8.698 2.059 -2.748 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -4.496 1.700 -0.215 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -7.370 -0.005 -2.863 1.00 0.00 H new ATOM 0 HZ PHE A 85 -5.263 -0.186 -1.600 1.00 0.00 H new ATOM 356 N LYS A 86 -8.272 7.017 0.577 1.00 0.00 N ATOM 357 CA LYS A 86 -8.630 8.428 0.665 1.00 0.00 C ATOM 358 C LYS A 86 -7.636 9.291 -0.107 1.00 0.00 C ATOM 359 O LYS A 86 -6.439 9.007 -0.157 1.00 0.00 O ATOM 360 CB LYS A 86 -8.677 8.872 2.129 1.00 0.00 C ATOM 361 CG LYS A 86 -9.619 8.044 2.986 1.00 0.00 C ATOM 362 CD LYS A 86 -11.010 8.654 3.035 1.00 0.00 C ATOM 363 CE LYS A 86 -11.904 8.093 1.940 1.00 0.00 C ATOM 364 NZ LYS A 86 -13.246 8.737 1.936 1.00 0.00 N ATOM 0 H LYS A 86 -7.329 6.801 0.899 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.617 8.556 0.220 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -7.673 8.816 2.549 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -8.983 9.917 2.173 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -9.679 7.031 2.588 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -9.219 7.966 3.997 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -11.460 8.459 4.009 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -10.938 9.736 2.928 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -11.427 8.241 0.971 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -12.017 7.018 2.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -13.825 8.327 1.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -13.712 8.575 2.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -13.140 9.759 1.778 1.00 0.00 H new ATOM 378 N PRO A 87 -8.141 10.370 -0.721 1.00 0.00 N ATOM 379 CA PRO A 87 -7.315 11.297 -1.500 1.00 0.00 C ATOM 380 C PRO A 87 -6.376 12.116 -0.620 1.00 0.00 C ATOM 381 O PRO A 87 -5.287 12.499 -1.047 1.00 0.00 O ATOM 382 CB PRO A 87 -8.343 12.207 -2.177 1.00 0.00 C ATOM 383 CG PRO A 87 -9.538 12.155 -1.288 1.00 0.00 C ATOM 384 CD PRO A 87 -9.559 10.770 -0.703 1.00 0.00 C ATOM 0 HA PRO A 87 -6.664 10.773 -2.200 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -7.967 13.225 -2.275 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -8.581 11.857 -3.181 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.474 12.909 -0.504 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -10.451 12.356 -1.849 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -9.964 10.767 0.309 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -10.175 10.093 -1.295 1.00 0.00 H new ATOM 392 N ARG A 88 -6.806 12.381 0.609 1.00 0.00 N ATOM 393 CA ARG A 88 -6.004 13.155 1.548 1.00 0.00 C ATOM 394 C ARG A 88 -4.596 12.577 1.667 1.00 0.00 C ATOM 395 O ARG A 88 -3.615 13.317 1.742 1.00 0.00 O ATOM 396 CB ARG A 88 -6.673 13.181 2.924 1.00 0.00 C ATOM 397 CG ARG A 88 -7.704 14.287 3.079 1.00 0.00 C ATOM 398 CD ARG A 88 -9.091 13.817 2.668 1.00 0.00 C ATOM 399 NE ARG A 88 -10.047 14.920 2.609 1.00 0.00 N ATOM 400 CZ ARG A 88 -11.362 14.759 2.711 1.00 0.00 C ATOM 401 NH1 ARG A 88 -11.873 13.547 2.876 1.00 0.00 N ATOM 402 NH2 ARG A 88 -12.167 15.811 2.648 1.00 0.00 N ATOM 0 H ARG A 88 -7.705 12.071 0.978 1.00 0.00 H new ATOM 0 HA ARG A 88 -5.930 14.174 1.168 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -7.154 12.220 3.103 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -5.906 13.301 3.689 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -7.725 14.624 4.115 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -7.414 15.144 2.471 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -9.036 13.333 1.693 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -9.445 13.068 3.376 1.00 0.00 H new ATOM 0 HE ARG A 88 -9.685 15.865 2.483 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -11.256 12.736 2.925 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -12.883 13.426 2.954 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -11.777 16.745 2.521 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -13.176 15.686 2.726 1.00 0.00 H new ATOM 416 N ASP A 89 -4.506 11.252 1.683 1.00 0.00 N ATOM 417 CA ASP A 89 -3.219 10.575 1.792 1.00 0.00 C ATOM 418 C ASP A 89 -2.653 10.259 0.411 1.00 0.00 C ATOM 419 O ASP A 89 -3.388 10.208 -0.574 1.00 0.00 O ATOM 420 CB ASP A 89 -3.364 9.287 2.604 1.00 0.00 C ATOM 421 CG ASP A 89 -3.280 9.531 4.098 1.00 0.00 C ATOM 422 OD1 ASP A 89 -2.212 9.977 4.566 1.00 0.00 O ATOM 423 OD2 ASP A 89 -4.281 9.276 4.799 1.00 0.00 O ATOM 0 H ASP A 89 -5.309 10.625 1.622 1.00 0.00 H new ATOM 0 HA ASP A 89 -2.527 11.243 2.305 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -4.320 8.818 2.369 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -2.584 8.585 2.309 1.00 0.00 H new ATOM 428 N GLU A 90 -1.342 10.048 0.348 1.00 0.00 N ATOM 429 CA GLU A 90 -0.678 9.740 -0.913 1.00 0.00 C ATOM 430 C GLU A 90 -0.743 8.245 -1.210 1.00 0.00 C ATOM 431 O GLU A 90 0.094 7.470 -0.744 1.00 0.00 O ATOM 432 CB GLU A 90 0.781 10.200 -0.872 1.00 0.00 C ATOM 433 CG GLU A 90 1.630 9.629 -1.995 1.00 0.00 C ATOM 434 CD GLU A 90 1.154 10.066 -3.367 1.00 0.00 C ATOM 435 OE1 GLU A 90 1.198 11.281 -3.652 1.00 0.00 O ATOM 436 OE2 GLU A 90 0.736 9.192 -4.156 1.00 0.00 O ATOM 0 H GLU A 90 -0.719 10.085 1.155 1.00 0.00 H new ATOM 0 HA GLU A 90 -1.198 10.274 -1.708 1.00 0.00 H new ATOM 0 HB2 GLU A 90 0.812 11.288 -0.922 1.00 0.00 H new ATOM 0 HB3 GLU A 90 1.217 9.912 0.085 1.00 0.00 H new ATOM 0 HG2 GLU A 90 2.665 9.941 -1.857 1.00 0.00 H new ATOM 0 HG3 GLU A 90 1.615 8.541 -1.939 1.00 0.00 H new ATOM 443 N LEU A 91 -1.743 7.845 -1.988 1.00 0.00 N ATOM 444 CA LEU A 91 -1.919 6.443 -2.349 1.00 0.00 C ATOM 445 C LEU A 91 -0.809 5.978 -3.287 1.00 0.00 C ATOM 446 O LEU A 91 -0.815 6.294 -4.476 1.00 0.00 O ATOM 447 CB LEU A 91 -3.282 6.233 -3.010 1.00 0.00 C ATOM 448 CG LEU A 91 -4.475 6.883 -2.308 1.00 0.00 C ATOM 449 CD1 LEU A 91 -5.674 6.946 -3.242 1.00 0.00 C ATOM 450 CD2 LEU A 91 -4.826 6.122 -1.038 1.00 0.00 C ATOM 0 H LEU A 91 -2.445 8.472 -2.381 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.870 5.850 -1.436 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -3.232 6.617 -4.029 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -3.468 5.161 -3.082 1.00 0.00 H new ATOM 0 HG LEU A 91 -4.200 7.901 -2.033 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -6.513 7.411 -2.726 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -5.418 7.535 -4.123 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -5.950 5.937 -3.548 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -5.677 6.599 -0.552 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -5.082 5.093 -1.289 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -3.971 6.129 -0.362 1.00 0.00 H new ATOM 462 N GLY A 92 0.141 5.223 -2.743 1.00 0.00 N ATOM 463 CA GLY A 92 1.243 4.725 -3.546 1.00 0.00 C ATOM 464 C GLY A 92 0.854 3.520 -4.380 1.00 0.00 C ATOM 465 O GLY A 92 0.560 2.453 -3.841 1.00 0.00 O ATOM 0 H GLY A 92 0.167 4.948 -1.761 1.00 0.00 H new ATOM 0 HA2 GLY A 92 1.597 5.519 -4.203 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.073 4.458 -2.892 1.00 0.00 H new ATOM 469 N ILE A 93 0.852 3.691 -5.697 1.00 0.00 N ATOM 470 CA ILE A 93 0.496 2.608 -6.606 1.00 0.00 C ATOM 471 C ILE A 93 1.701 1.724 -6.908 1.00 0.00 C ATOM 472 O ILE A 93 2.797 2.221 -7.172 1.00 0.00 O ATOM 473 CB ILE A 93 -0.074 3.149 -7.931 1.00 0.00 C ATOM 474 CG1 ILE A 93 -1.369 3.924 -7.676 1.00 0.00 C ATOM 475 CG2 ILE A 93 -0.317 2.009 -8.908 1.00 0.00 C ATOM 476 CD1 ILE A 93 -2.545 3.038 -7.332 1.00 0.00 C ATOM 0 H ILE A 93 1.093 4.568 -6.159 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.270 2.016 -6.105 1.00 0.00 H new ATOM 0 HB ILE A 93 0.654 3.830 -8.371 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -1.206 4.630 -6.862 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -1.613 4.510 -8.562 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -0.720 2.407 -9.839 1.00 0.00 H new ATOM 0 HG22 ILE A 93 0.623 1.496 -9.109 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -1.029 1.306 -8.476 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -3.428 3.654 -7.164 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -2.734 2.349 -8.155 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -2.321 2.471 -6.428 1.00 0.00 H new ATOM 488 N CYS A 94 1.491 0.413 -6.869 1.00 0.00 N ATOM 489 CA CYS A 94 2.561 -0.541 -7.140 1.00 0.00 C ATOM 490 C CYS A 94 2.565 -0.951 -8.609 1.00 0.00 C ATOM 491 O CYS A 94 1.586 -0.768 -9.333 1.00 0.00 O ATOM 492 CB CYS A 94 2.406 -1.777 -6.253 1.00 0.00 C ATOM 493 SG CYS A 94 3.293 -1.672 -4.680 1.00 0.00 S ATOM 0 H CYS A 94 0.590 -0.014 -6.652 1.00 0.00 H new ATOM 0 HA CYS A 94 3.512 -0.058 -6.915 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.347 -1.936 -6.051 1.00 0.00 H new ATOM 0 HB3 CYS A 94 2.760 -2.651 -6.800 1.00 0.00 H new ATOM 0 HG CYS A 94 3.100 -2.762 -3.999 1.00 0.00 H new ATOM 499 N PRO A 95 3.693 -1.518 -9.062 1.00 0.00 N ATOM 500 CA PRO A 95 3.852 -1.966 -10.448 1.00 0.00 C ATOM 501 C PRO A 95 2.995 -3.186 -10.766 1.00 0.00 C ATOM 502 O PRO A 95 3.060 -3.733 -11.868 1.00 0.00 O ATOM 503 CB PRO A 95 5.339 -2.319 -10.539 1.00 0.00 C ATOM 504 CG PRO A 95 5.736 -2.648 -9.141 1.00 0.00 C ATOM 505 CD PRO A 95 4.899 -1.767 -8.255 1.00 0.00 C ATOM 0 HA PRO A 95 3.536 -1.204 -11.160 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.505 -3.164 -11.207 1.00 0.00 H new ATOM 0 HB3 PRO A 95 5.921 -1.484 -10.930 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.560 -3.701 -8.923 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.799 -2.463 -8.983 1.00 0.00 H new ATOM 0 HD2 PRO A 95 4.657 -2.259 -7.313 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.415 -0.840 -8.008 1.00 0.00 H new ATOM 513 N CYS A 96 2.191 -3.607 -9.796 1.00 0.00 N ATOM 514 CA CYS A 96 1.320 -4.763 -9.972 1.00 0.00 C ATOM 515 C CYS A 96 -0.140 -4.332 -10.078 1.00 0.00 C ATOM 516 O CYS A 96 -1.049 -5.089 -9.737 1.00 0.00 O ATOM 517 CB CYS A 96 1.491 -5.739 -8.806 1.00 0.00 C ATOM 518 SG CYS A 96 1.440 -4.952 -7.164 1.00 0.00 S ATOM 0 H CYS A 96 2.124 -3.165 -8.879 1.00 0.00 H new ATOM 0 HA CYS A 96 1.602 -5.262 -10.899 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.706 -6.494 -8.860 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.442 -6.259 -8.918 1.00 0.00 H new ATOM 0 HG CYS A 96 0.306 -5.222 -6.588 1.00 0.00 H new ATOM 523 N LYS A 97 -0.358 -3.112 -10.555 1.00 0.00 N ATOM 524 CA LYS A 97 -1.706 -2.579 -10.710 1.00 0.00 C ATOM 525 C LYS A 97 -2.442 -2.565 -9.373 1.00 0.00 C ATOM 526 O LYS A 97 -3.666 -2.687 -9.326 1.00 0.00 O ATOM 527 CB LYS A 97 -2.491 -3.409 -11.728 1.00 0.00 C ATOM 528 CG LYS A 97 -1.946 -3.312 -13.142 1.00 0.00 C ATOM 529 CD LYS A 97 -2.350 -2.006 -13.806 1.00 0.00 C ATOM 530 CE LYS A 97 -1.720 -1.863 -15.183 1.00 0.00 C ATOM 531 NZ LYS A 97 -1.621 -0.437 -15.602 1.00 0.00 N ATOM 0 H LYS A 97 0.383 -2.472 -10.842 1.00 0.00 H new ATOM 0 HA LYS A 97 -1.626 -1.554 -11.072 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -2.484 -4.453 -11.416 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.531 -3.083 -11.725 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -0.859 -3.389 -13.120 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -2.313 -4.151 -13.733 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -3.435 -1.962 -13.895 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -2.048 -1.168 -13.178 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -0.726 -2.309 -15.176 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -2.312 -2.416 -15.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -1.187 -0.382 -16.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -2.572 -0.018 -15.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -1.035 0.085 -14.920 1.00 0.00 H new ATOM 545 N HIS A 98 -1.687 -2.415 -8.289 1.00 0.00 N ATOM 546 CA HIS A 98 -2.269 -2.382 -6.952 1.00 0.00 C ATOM 547 C HIS A 98 -2.086 -1.009 -6.313 1.00 0.00 C ATOM 548 O HIS A 98 -1.226 -0.231 -6.725 1.00 0.00 O ATOM 549 CB HIS A 98 -1.631 -3.457 -6.070 1.00 0.00 C ATOM 550 CG HIS A 98 -2.298 -4.793 -6.177 1.00 0.00 C ATOM 551 ND1 HIS A 98 -1.675 -5.975 -5.838 1.00 0.00 N ATOM 552 CD2 HIS A 98 -3.543 -5.131 -6.587 1.00 0.00 C ATOM 553 CE1 HIS A 98 -2.506 -6.982 -6.036 1.00 0.00 C ATOM 554 NE2 HIS A 98 -3.648 -6.497 -6.491 1.00 0.00 N ATOM 0 H HIS A 98 -0.672 -2.315 -8.310 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.337 -2.581 -7.042 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.581 -3.562 -6.342 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.660 -3.128 -5.031 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -4.311 -4.452 -6.927 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -2.289 -8.025 -5.857 1.00 0.00 H new ATOM 0 HE2 HIS A 98 -4.473 -7.047 -6.732 1.00 0.00 H new ATOM 562 N ALA A 99 -2.903 -0.717 -5.305 1.00 0.00 N ATOM 563 CA ALA A 99 -2.830 0.561 -4.609 1.00 0.00 C ATOM 564 C ALA A 99 -2.628 0.360 -3.111 1.00 0.00 C ATOM 565 O ALA A 99 -3.270 -0.492 -2.497 1.00 0.00 O ATOM 566 CB ALA A 99 -4.089 1.375 -4.869 1.00 0.00 C ATOM 0 H ALA A 99 -3.622 -1.349 -4.953 1.00 0.00 H new ATOM 0 HA ALA A 99 -1.970 1.108 -4.994 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -4.022 2.327 -4.343 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -4.190 1.557 -5.939 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -4.959 0.824 -4.511 1.00 0.00 H new ATOM 572 N PHE A 100 -1.731 1.149 -2.529 1.00 0.00 N ATOM 573 CA PHE A 100 -1.443 1.056 -1.103 1.00 0.00 C ATOM 574 C PHE A 100 -1.043 2.417 -0.539 1.00 0.00 C ATOM 575 O PHE A 100 -0.475 3.251 -1.244 1.00 0.00 O ATOM 576 CB PHE A 100 -0.326 0.040 -0.852 1.00 0.00 C ATOM 577 CG PHE A 100 -0.687 -1.360 -1.259 1.00 0.00 C ATOM 578 CD1 PHE A 100 -1.525 -2.131 -0.470 1.00 0.00 C ATOM 579 CD2 PHE A 100 -0.188 -1.904 -2.431 1.00 0.00 C ATOM 580 CE1 PHE A 100 -1.860 -3.419 -0.842 1.00 0.00 C ATOM 581 CE2 PHE A 100 -0.519 -3.192 -2.809 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.355 -3.951 -2.013 1.00 0.00 C ATOM 0 H PHE A 100 -1.191 1.860 -3.023 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.349 0.723 -0.596 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.565 0.350 -1.397 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.070 0.047 0.208 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -1.921 -1.720 0.447 1.00 0.00 H new ATOM 0 HD2 PHE A 100 0.467 -1.316 -3.056 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -2.515 -4.009 -0.218 1.00 0.00 H new ATOM 0 HE2 PHE A 100 -0.124 -3.604 -3.726 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.613 -4.958 -2.305 1.00 0.00 H new ATOM 592 N HIS A 101 -1.346 2.634 0.737 1.00 0.00 N ATOM 593 CA HIS A 101 -1.019 3.893 1.397 1.00 0.00 C ATOM 594 C HIS A 101 0.482 4.004 1.643 1.00 0.00 C ATOM 595 O HIS A 101 1.119 3.052 2.095 1.00 0.00 O ATOM 596 CB HIS A 101 -1.774 4.010 2.721 1.00 0.00 C ATOM 597 CG HIS A 101 -3.258 4.128 2.556 1.00 0.00 C ATOM 598 ND1 HIS A 101 -4.151 3.247 3.130 1.00 0.00 N ATOM 599 CD2 HIS A 101 -4.005 5.030 1.878 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.383 3.603 2.810 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.322 4.682 2.051 1.00 0.00 N ATOM 0 H HIS A 101 -1.817 1.955 1.334 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.323 4.708 0.740 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.553 3.136 3.334 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.407 4.881 3.264 1.00 0.00 H new ATOM 0 HD1 HIS A 101 -3.900 2.447 3.710 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.634 5.868 1.307 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.286 3.097 3.117 1.00 0.00 H new ATOM 609 N ARG A 102 1.042 5.171 1.341 1.00 0.00 N ATOM 610 CA ARG A 102 2.469 5.405 1.527 1.00 0.00 C ATOM 611 C ARG A 102 2.979 4.691 2.775 1.00 0.00 C ATOM 612 O ARG A 102 3.924 3.904 2.711 1.00 0.00 O ATOM 613 CB ARG A 102 2.752 6.905 1.634 1.00 0.00 C ATOM 614 CG ARG A 102 3.049 7.565 0.298 1.00 0.00 C ATOM 615 CD ARG A 102 4.027 8.720 0.452 1.00 0.00 C ATOM 616 NE ARG A 102 5.415 8.282 0.328 1.00 0.00 N ATOM 617 CZ ARG A 102 6.458 9.080 0.526 1.00 0.00 C ATOM 618 NH1 ARG A 102 6.271 10.350 0.857 1.00 0.00 N ATOM 619 NH2 ARG A 102 7.691 8.607 0.393 1.00 0.00 N ATOM 0 H ARG A 102 0.529 5.969 0.966 1.00 0.00 H new ATOM 0 HA ARG A 102 2.993 5.004 0.660 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.893 7.397 2.090 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.599 7.060 2.302 1.00 0.00 H new ATOM 0 HG2 ARG A 102 3.461 6.827 -0.390 1.00 0.00 H new ATOM 0 HG3 ARG A 102 2.121 7.929 -0.144 1.00 0.00 H new ATOM 0 HD2 ARG A 102 3.817 9.476 -0.304 1.00 0.00 H new ATOM 0 HD3 ARG A 102 3.881 9.192 1.424 1.00 0.00 H new ATOM 0 HE ARG A 102 5.593 7.310 0.075 1.00 0.00 H new ATOM 0 HH11 ARG A 102 5.325 10.716 0.960 1.00 0.00 H new ATOM 0 HH12 ARG A 102 7.074 10.961 1.009 1.00 0.00 H new ATOM 0 HH21 ARG A 102 7.838 7.630 0.139 1.00 0.00 H new ATOM 0 HH22 ARG A 102 8.492 9.220 0.545 1.00 0.00 H new ATOM 633 N LYS A 103 2.347 4.969 3.910 1.00 0.00 N ATOM 634 CA LYS A 103 2.734 4.353 5.174 1.00 0.00 C ATOM 635 C LYS A 103 2.508 2.845 5.136 1.00 0.00 C ATOM 636 O LYS A 103 3.455 2.063 5.228 1.00 0.00 O ATOM 637 CB LYS A 103 1.943 4.970 6.329 1.00 0.00 C ATOM 638 CG LYS A 103 2.686 4.951 7.654 1.00 0.00 C ATOM 639 CD LYS A 103 3.535 6.198 7.834 1.00 0.00 C ATOM 640 CE LYS A 103 4.727 5.935 8.742 1.00 0.00 C ATOM 641 NZ LYS A 103 5.682 4.967 8.136 1.00 0.00 N ATOM 0 H LYS A 103 1.563 5.618 3.981 1.00 0.00 H new ATOM 0 HA LYS A 103 3.797 4.539 5.330 1.00 0.00 H new ATOM 0 HB2 LYS A 103 1.693 6.001 6.077 1.00 0.00 H new ATOM 0 HB3 LYS A 103 1.002 4.432 6.442 1.00 0.00 H new ATOM 0 HG2 LYS A 103 1.970 4.876 8.473 1.00 0.00 H new ATOM 0 HG3 LYS A 103 3.321 4.067 7.703 1.00 0.00 H new ATOM 0 HD2 LYS A 103 3.886 6.544 6.862 1.00 0.00 H new ATOM 0 HD3 LYS A 103 2.925 6.997 8.255 1.00 0.00 H new ATOM 0 HE2 LYS A 103 5.242 6.874 8.947 1.00 0.00 H new ATOM 0 HE3 LYS A 103 4.376 5.549 9.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 6.637 5.143 8.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 5.391 3.997 8.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 5.686 5.084 7.103 1.00 0.00 H new ATOM 655 N CYS A 104 1.249 2.444 4.999 1.00 0.00 N ATOM 656 CA CYS A 104 0.899 1.029 4.947 1.00 0.00 C ATOM 657 C CYS A 104 1.964 0.232 4.201 1.00 0.00 C ATOM 658 O CYS A 104 2.413 -0.816 4.669 1.00 0.00 O ATOM 659 CB CYS A 104 -0.461 0.844 4.271 1.00 0.00 C ATOM 660 SG CYS A 104 -1.879 1.325 5.308 1.00 0.00 S ATOM 0 H CYS A 104 0.454 3.078 4.922 1.00 0.00 H new ATOM 0 HA CYS A 104 0.843 0.656 5.970 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.481 1.431 3.353 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.573 -0.202 3.984 1.00 0.00 H new ATOM 0 HG CYS A 104 -2.981 0.917 4.753 1.00 0.00 H new ATOM 665 N LEU A 105 2.364 0.733 3.038 1.00 0.00 N ATOM 666 CA LEU A 105 3.376 0.069 2.225 1.00 0.00 C ATOM 667 C LEU A 105 4.742 0.126 2.902 1.00 0.00 C ATOM 668 O LEU A 105 5.262 -0.892 3.360 1.00 0.00 O ATOM 669 CB LEU A 105 3.453 0.715 0.841 1.00 0.00 C ATOM 670 CG LEU A 105 4.032 -0.155 -0.275 1.00 0.00 C ATOM 671 CD1 LEU A 105 3.162 -1.382 -0.500 1.00 0.00 C ATOM 672 CD2 LEU A 105 4.168 0.647 -1.561 1.00 0.00 C ATOM 0 H LEU A 105 2.002 1.598 2.636 1.00 0.00 H new ATOM 0 HA LEU A 105 3.088 -0.977 2.115 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.449 1.024 0.550 1.00 0.00 H new ATOM 0 HB3 LEU A 105 4.055 1.620 0.918 1.00 0.00 H new ATOM 0 HG LEU A 105 5.024 -0.488 0.028 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.589 -1.990 -1.298 1.00 0.00 H new ATOM 0 HD12 LEU A 105 3.116 -1.968 0.418 1.00 0.00 H new ATOM 0 HD13 LEU A 105 2.157 -1.069 -0.781 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.582 0.012 -2.344 1.00 0.00 H new ATOM 0 HD22 LEU A 105 3.187 1.010 -1.869 1.00 0.00 H new ATOM 0 HD23 LEU A 105 4.832 1.494 -1.393 1.00 0.00 H new ATOM 684 N ILE A 106 5.316 1.323 2.964 1.00 0.00 N ATOM 685 CA ILE A 106 6.619 1.513 3.589 1.00 0.00 C ATOM 686 C ILE A 106 6.780 0.614 4.810 1.00 0.00 C ATOM 687 O ILE A 106 7.783 -0.085 4.953 1.00 0.00 O ATOM 688 CB ILE A 106 6.832 2.978 4.013 1.00 0.00 C ATOM 689 CG1 ILE A 106 6.893 3.885 2.782 1.00 0.00 C ATOM 690 CG2 ILE A 106 8.102 3.112 4.840 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.772 5.357 3.108 1.00 0.00 C ATOM 0 H ILE A 106 4.899 2.175 2.589 1.00 0.00 H new ATOM 0 HA ILE A 106 7.368 1.246 2.843 1.00 0.00 H new ATOM 0 HB ILE A 106 5.987 3.288 4.628 1.00 0.00 H new ATOM 0 HG12 ILE A 106 7.835 3.713 2.261 1.00 0.00 H new ATOM 0 HG13 ILE A 106 6.093 3.606 2.096 1.00 0.00 H new ATOM 0 HG21 ILE A 106 8.238 4.153 5.132 1.00 0.00 H new ATOM 0 HG22 ILE A 106 8.022 2.492 5.733 1.00 0.00 H new ATOM 0 HG23 ILE A 106 8.958 2.786 4.248 1.00 0.00 H new ATOM 0 HD11 ILE A 106 6.824 5.939 2.188 1.00 0.00 H new ATOM 0 HD12 ILE A 106 5.818 5.543 3.602 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.587 5.651 3.769 1.00 0.00 H new ATOM 703 N LYS A 107 5.784 0.636 5.689 1.00 0.00 N ATOM 704 CA LYS A 107 5.811 -0.180 6.898 1.00 0.00 C ATOM 705 C LYS A 107 5.773 -1.665 6.553 1.00 0.00 C ATOM 706 O LYS A 107 6.672 -2.420 6.922 1.00 0.00 O ATOM 707 CB LYS A 107 4.630 0.175 7.804 1.00 0.00 C ATOM 708 CG LYS A 107 4.569 -0.654 9.076 1.00 0.00 C ATOM 709 CD LYS A 107 5.713 -0.316 10.017 1.00 0.00 C ATOM 710 CE LYS A 107 5.786 -1.296 11.178 1.00 0.00 C ATOM 711 NZ LYS A 107 4.883 -0.901 12.295 1.00 0.00 N ATOM 0 H LYS A 107 4.947 1.210 5.587 1.00 0.00 H new ATOM 0 HA LYS A 107 6.741 0.028 7.426 1.00 0.00 H new ATOM 0 HB2 LYS A 107 4.691 1.230 8.070 1.00 0.00 H new ATOM 0 HB3 LYS A 107 3.702 0.040 7.248 1.00 0.00 H new ATOM 0 HG2 LYS A 107 3.618 -0.479 9.580 1.00 0.00 H new ATOM 0 HG3 LYS A 107 4.606 -1.714 8.823 1.00 0.00 H new ATOM 0 HD2 LYS A 107 6.654 -0.330 9.467 1.00 0.00 H new ATOM 0 HD3 LYS A 107 5.583 0.696 10.401 1.00 0.00 H new ATOM 0 HE2 LYS A 107 5.517 -2.293 10.829 1.00 0.00 H new ATOM 0 HE3 LYS A 107 6.812 -1.351 11.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 4.962 -1.594 13.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 5.155 0.040 12.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 3.901 -0.873 11.954 1.00 0.00 H new ATOM 725 N TRP A 108 4.728 -2.076 5.844 1.00 0.00 N ATOM 726 CA TRP A 108 4.574 -3.472 5.449 1.00 0.00 C ATOM 727 C TRP A 108 5.874 -4.020 4.872 1.00 0.00 C ATOM 728 O TRP A 108 6.399 -5.028 5.348 1.00 0.00 O ATOM 729 CB TRP A 108 3.448 -3.611 4.424 1.00 0.00 C ATOM 730 CG TRP A 108 3.318 -4.997 3.868 1.00 0.00 C ATOM 731 CD1 TRP A 108 3.867 -5.471 2.711 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.593 -6.088 4.446 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.526 -6.790 2.535 1.00 0.00 N ATOM 734 CE2 TRP A 108 2.745 -7.193 3.586 1.00 0.00 C ATOM 735 CE3 TRP A 108 1.830 -6.239 5.608 1.00 0.00 C ATOM 736 CZ2 TRP A 108 2.162 -8.429 3.852 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.252 -7.467 5.870 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.421 -8.549 4.996 1.00 0.00 C ATOM 0 H TRP A 108 3.975 -1.463 5.531 1.00 0.00 H new ATOM 0 HA TRP A 108 4.320 -4.050 6.338 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.505 -3.324 4.890 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.624 -2.914 3.605 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.479 -4.894 2.034 1.00 0.00 H new ATOM 0 HE1 TRP A 108 3.809 -7.375 1.749 1.00 0.00 H new ATOM 0 HE3 TRP A 108 1.695 -5.411 6.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 2.290 -9.264 3.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 0.660 -7.595 6.764 1.00 0.00 H new ATOM 0 HH2 TRP A 108 0.957 -9.496 5.230 1.00 0.00 H new ATOM 749 N LEU A 109 6.389 -3.353 3.846 1.00 0.00 N ATOM 750 CA LEU A 109 7.630 -3.774 3.204 1.00 0.00 C ATOM 751 C LEU A 109 8.643 -4.253 4.239 1.00 0.00 C ATOM 752 O LEU A 109 9.262 -5.304 4.075 1.00 0.00 O ATOM 753 CB LEU A 109 8.222 -2.623 2.389 1.00 0.00 C ATOM 754 CG LEU A 109 7.378 -2.129 1.214 1.00 0.00 C ATOM 755 CD1 LEU A 109 7.967 -0.854 0.633 1.00 0.00 C ATOM 756 CD2 LEU A 109 7.270 -3.206 0.144 1.00 0.00 C ATOM 0 H LEU A 109 5.967 -2.518 3.440 1.00 0.00 H new ATOM 0 HA LEU A 109 7.401 -4.604 2.536 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.401 -1.783 3.060 1.00 0.00 H new ATOM 0 HB3 LEU A 109 9.193 -2.937 2.006 1.00 0.00 H new ATOM 0 HG LEU A 109 6.375 -1.907 1.580 1.00 0.00 H new ATOM 0 HD11 LEU A 109 7.353 -0.517 -0.202 1.00 0.00 H new ATOM 0 HD12 LEU A 109 7.990 -0.081 1.401 1.00 0.00 H new ATOM 0 HD13 LEU A 109 8.981 -1.048 0.283 1.00 0.00 H new ATOM 0 HD21 LEU A 109 6.666 -2.836 -0.684 1.00 0.00 H new ATOM 0 HD22 LEU A 109 8.266 -3.460 -0.218 1.00 0.00 H new ATOM 0 HD23 LEU A 109 6.801 -4.094 0.568 1.00 0.00 H new ATOM 768 N GLU A 110 8.804 -3.476 5.306 1.00 0.00 N ATOM 769 CA GLU A 110 9.741 -3.823 6.368 1.00 0.00 C ATOM 770 C GLU A 110 9.560 -5.275 6.801 1.00 0.00 C ATOM 771 O GLU A 110 10.504 -6.065 6.776 1.00 0.00 O ATOM 772 CB GLU A 110 9.552 -2.894 7.569 1.00 0.00 C ATOM 773 CG GLU A 110 9.755 -1.424 7.239 1.00 0.00 C ATOM 774 CD GLU A 110 9.845 -0.556 8.479 1.00 0.00 C ATOM 775 OE1 GLU A 110 8.954 -0.667 9.346 1.00 0.00 O ATOM 776 OE2 GLU A 110 10.806 0.235 8.581 1.00 0.00 O ATOM 0 H GLU A 110 8.298 -2.603 5.458 1.00 0.00 H new ATOM 0 HA GLU A 110 10.752 -3.701 5.979 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.548 -3.032 7.970 1.00 0.00 H new ATOM 0 HB3 GLU A 110 10.252 -3.182 8.354 1.00 0.00 H new ATOM 0 HG2 GLU A 110 10.667 -1.309 6.653 1.00 0.00 H new ATOM 0 HG3 GLU A 110 8.930 -1.078 6.616 1.00 0.00 H new ATOM 783 N VAL A 111 8.339 -5.619 7.199 1.00 0.00 N ATOM 784 CA VAL A 111 8.033 -6.976 7.638 1.00 0.00 C ATOM 785 C VAL A 111 8.200 -7.973 6.497 1.00 0.00 C ATOM 786 O VAL A 111 8.985 -8.916 6.594 1.00 0.00 O ATOM 787 CB VAL A 111 6.597 -7.077 8.187 1.00 0.00 C ATOM 788 CG1 VAL A 111 6.288 -8.503 8.615 1.00 0.00 C ATOM 789 CG2 VAL A 111 6.401 -6.110 9.345 1.00 0.00 C ATOM 0 H VAL A 111 7.546 -4.978 7.227 1.00 0.00 H new ATOM 0 HA VAL A 111 8.737 -7.218 8.434 1.00 0.00 H new ATOM 0 HB VAL A 111 5.903 -6.803 7.393 1.00 0.00 H new ATOM 0 HG11 VAL A 111 5.270 -8.555 9.000 1.00 0.00 H new ATOM 0 HG12 VAL A 111 6.386 -9.169 7.758 1.00 0.00 H new ATOM 0 HG13 VAL A 111 6.986 -8.808 9.394 1.00 0.00 H new ATOM 0 HG21 VAL A 111 5.381 -6.194 9.721 1.00 0.00 H new ATOM 0 HG22 VAL A 111 7.103 -6.351 10.143 1.00 0.00 H new ATOM 0 HG23 VAL A 111 6.578 -5.091 9.002 1.00 0.00 H new ATOM 799 N ARG A 112 7.457 -7.758 5.416 1.00 0.00 N ATOM 800 CA ARG A 112 7.523 -8.638 4.256 1.00 0.00 C ATOM 801 C ARG A 112 7.798 -7.842 2.984 1.00 0.00 C ATOM 802 O ARG A 112 7.043 -6.937 2.629 1.00 0.00 O ATOM 803 CB ARG A 112 6.216 -9.421 4.108 1.00 0.00 C ATOM 804 CG ARG A 112 6.189 -10.716 4.903 1.00 0.00 C ATOM 805 CD ARG A 112 5.027 -11.603 4.483 1.00 0.00 C ATOM 806 NE ARG A 112 5.194 -12.979 4.942 1.00 0.00 N ATOM 807 CZ ARG A 112 4.192 -13.843 5.054 1.00 0.00 C ATOM 808 NH1 ARG A 112 2.957 -13.476 4.742 1.00 0.00 N ATOM 809 NH2 ARG A 112 4.424 -15.079 5.479 1.00 0.00 N ATOM 0 H ARG A 112 6.802 -6.982 5.320 1.00 0.00 H new ATOM 0 HA ARG A 112 8.344 -9.339 4.410 1.00 0.00 H new ATOM 0 HB2 ARG A 112 5.386 -8.791 4.428 1.00 0.00 H new ATOM 0 HB3 ARG A 112 6.056 -9.648 3.054 1.00 0.00 H new ATOM 0 HG2 ARG A 112 7.127 -11.252 4.760 1.00 0.00 H new ATOM 0 HG3 ARG A 112 6.110 -10.490 5.966 1.00 0.00 H new ATOM 0 HD2 ARG A 112 4.098 -11.197 4.884 1.00 0.00 H new ATOM 0 HD3 ARG A 112 4.937 -11.592 3.397 1.00 0.00 H new ATOM 0 HE ARG A 112 6.132 -13.294 5.190 1.00 0.00 H new ATOM 0 HH11 ARG A 112 2.774 -12.527 4.415 1.00 0.00 H new ATOM 0 HH12 ARG A 112 2.190 -14.142 4.829 1.00 0.00 H new ATOM 0 HH21 ARG A 112 5.373 -15.366 5.720 1.00 0.00 H new ATOM 0 HH22 ARG A 112 3.654 -15.742 5.565 1.00 0.00 H new ATOM 823 N LYS A 113 8.885 -8.185 2.301 1.00 0.00 N ATOM 824 CA LYS A 113 9.261 -7.504 1.068 1.00 0.00 C ATOM 825 C LYS A 113 8.436 -8.014 -0.109 1.00 0.00 C ATOM 826 O LYS A 113 8.972 -8.300 -1.179 1.00 0.00 O ATOM 827 CB LYS A 113 10.752 -7.706 0.784 1.00 0.00 C ATOM 828 CG LYS A 113 11.658 -6.852 1.655 1.00 0.00 C ATOM 829 CD LYS A 113 11.784 -5.439 1.110 1.00 0.00 C ATOM 830 CE LYS A 113 12.620 -4.561 2.029 1.00 0.00 C ATOM 831 NZ LYS A 113 11.832 -4.067 3.192 1.00 0.00 N ATOM 0 H LYS A 113 9.521 -8.931 2.581 1.00 0.00 H new ATOM 0 HA LYS A 113 9.062 -6.440 1.195 1.00 0.00 H new ATOM 0 HB2 LYS A 113 11.003 -8.756 0.933 1.00 0.00 H new ATOM 0 HB3 LYS A 113 10.948 -7.477 -0.264 1.00 0.00 H new ATOM 0 HG2 LYS A 113 11.262 -6.818 2.670 1.00 0.00 H new ATOM 0 HG3 LYS A 113 12.645 -7.310 1.714 1.00 0.00 H new ATOM 0 HD2 LYS A 113 12.239 -5.469 0.120 1.00 0.00 H new ATOM 0 HD3 LYS A 113 10.792 -5.003 0.992 1.00 0.00 H new ATOM 0 HE2 LYS A 113 13.481 -5.126 2.387 1.00 0.00 H new ATOM 0 HE3 LYS A 113 13.008 -3.712 1.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 12.428 -4.077 4.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 11.510 -3.096 3.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 11.007 -4.683 3.339 1.00 0.00 H new ATOM 845 N VAL A 114 7.127 -8.124 0.096 1.00 0.00 N ATOM 846 CA VAL A 114 6.226 -8.597 -0.949 1.00 0.00 C ATOM 847 C VAL A 114 4.890 -7.865 -0.895 1.00 0.00 C ATOM 848 O VAL A 114 4.638 -7.075 0.016 1.00 0.00 O ATOM 849 CB VAL A 114 5.975 -10.112 -0.830 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.285 -10.879 -0.913 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.242 -10.429 0.465 1.00 0.00 C ATOM 0 H VAL A 114 6.667 -7.892 0.976 1.00 0.00 H new ATOM 0 HA VAL A 114 6.711 -8.391 -1.903 1.00 0.00 H new ATOM 0 HB VAL A 114 5.346 -10.426 -1.663 1.00 0.00 H new ATOM 0 HG11 VAL A 114 7.087 -11.947 -0.827 1.00 0.00 H new ATOM 0 HG12 VAL A 114 7.766 -10.675 -1.870 1.00 0.00 H new ATOM 0 HG13 VAL A 114 7.942 -10.565 -0.102 1.00 0.00 H new ATOM 0 HG21 VAL A 114 5.072 -11.504 0.533 1.00 0.00 H new ATOM 0 HG22 VAL A 114 5.844 -10.102 1.313 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.284 -9.909 0.478 1.00 0.00 H new ATOM 861 N CYS A 115 4.036 -8.132 -1.877 1.00 0.00 N ATOM 862 CA CYS A 115 2.724 -7.500 -1.943 1.00 0.00 C ATOM 863 C CYS A 115 1.695 -8.296 -1.146 1.00 0.00 C ATOM 864 O CYS A 115 1.495 -9.491 -1.362 1.00 0.00 O ATOM 865 CB CYS A 115 2.269 -7.372 -3.399 1.00 0.00 C ATOM 866 SG CYS A 115 1.086 -6.018 -3.692 1.00 0.00 S ATOM 0 H CYS A 115 4.229 -8.782 -2.639 1.00 0.00 H new ATOM 0 HA CYS A 115 2.806 -6.505 -1.505 1.00 0.00 H new ATOM 0 HB2 CYS A 115 3.144 -7.218 -4.030 1.00 0.00 H new ATOM 0 HB3 CYS A 115 1.813 -8.312 -3.710 1.00 0.00 H new ATOM 0 HG CYS A 115 1.202 -5.598 -4.917 1.00 0.00 H new ATOM 871 N PRO A 116 1.027 -7.618 -0.201 1.00 0.00 N ATOM 872 CA PRO A 116 0.007 -8.242 0.648 1.00 0.00 C ATOM 873 C PRO A 116 -1.256 -8.598 -0.129 1.00 0.00 C ATOM 874 O PRO A 116 -2.275 -8.964 0.457 1.00 0.00 O ATOM 875 CB PRO A 116 -0.294 -7.163 1.692 1.00 0.00 C ATOM 876 CG PRO A 116 0.059 -5.880 1.023 1.00 0.00 C ATOM 877 CD PRO A 116 1.214 -6.192 0.112 1.00 0.00 C ATOM 0 HA PRO A 116 0.353 -9.183 1.075 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.343 -7.180 1.988 1.00 0.00 H new ATOM 0 HB3 PRO A 116 0.295 -7.313 2.597 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -0.788 -5.488 0.459 1.00 0.00 H new ATOM 0 HG3 PRO A 116 0.334 -5.121 1.755 1.00 0.00 H new ATOM 0 HD2 PRO A 116 1.193 -5.577 -0.788 1.00 0.00 H new ATOM 0 HD3 PRO A 116 2.171 -6.010 0.600 1.00 0.00 H new ATOM 885 N LEU A 117 -1.182 -8.488 -1.451 1.00 0.00 N ATOM 886 CA LEU A 117 -2.320 -8.798 -2.309 1.00 0.00 C ATOM 887 C LEU A 117 -1.948 -9.855 -3.345 1.00 0.00 C ATOM 888 O LEU A 117 -2.634 -10.867 -3.489 1.00 0.00 O ATOM 889 CB LEU A 117 -2.816 -7.533 -3.010 1.00 0.00 C ATOM 890 CG LEU A 117 -3.888 -6.731 -2.270 1.00 0.00 C ATOM 891 CD1 LEU A 117 -4.280 -5.498 -3.069 1.00 0.00 C ATOM 892 CD2 LEU A 117 -5.107 -7.600 -1.993 1.00 0.00 C ATOM 0 H LEU A 117 -0.346 -8.187 -1.952 1.00 0.00 H new ATOM 0 HA LEU A 117 -3.119 -9.194 -1.682 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -1.961 -6.881 -3.187 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.210 -7.814 -3.987 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.475 -6.403 -1.316 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -5.043 -4.940 -2.526 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -3.404 -4.866 -3.215 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.674 -5.803 -4.039 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -5.860 -7.014 -1.466 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.520 -7.958 -2.936 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -4.815 -8.452 -1.378 1.00 0.00 H new ATOM 904 N CYS A 118 -0.857 -9.613 -4.063 1.00 0.00 N ATOM 905 CA CYS A 118 -0.391 -10.543 -5.085 1.00 0.00 C ATOM 906 C CYS A 118 0.923 -11.196 -4.667 1.00 0.00 C ATOM 907 O CYS A 118 1.620 -11.792 -5.488 1.00 0.00 O ATOM 908 CB CYS A 118 -0.213 -9.819 -6.420 1.00 0.00 C ATOM 909 SG CYS A 118 1.021 -8.479 -6.380 1.00 0.00 S ATOM 0 H CYS A 118 -0.278 -8.780 -3.956 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.143 -11.324 -5.201 1.00 0.00 H new ATOM 0 HB2 CYS A 118 0.079 -10.545 -7.179 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -1.173 -9.405 -6.728 1.00 0.00 H new ATOM 0 HG CYS A 118 0.715 -7.635 -5.439 1.00 0.00 H new ATOM 914 N ASN A 119 1.255 -11.079 -3.386 1.00 0.00 N ATOM 915 CA ASN A 119 2.486 -11.657 -2.859 1.00 0.00 C ATOM 916 C ASN A 119 3.630 -11.504 -3.857 1.00 0.00 C ATOM 917 O ASN A 119 4.424 -12.424 -4.052 1.00 0.00 O ATOM 918 CB ASN A 119 2.278 -13.137 -2.528 1.00 0.00 C ATOM 919 CG ASN A 119 3.405 -13.705 -1.687 1.00 0.00 C ATOM 920 OD1 ASN A 119 4.285 -14.399 -2.197 1.00 0.00 O ATOM 921 ND2 ASN A 119 3.382 -13.413 -0.392 1.00 0.00 N ATOM 0 H ASN A 119 0.689 -10.589 -2.693 1.00 0.00 H new ATOM 0 HA ASN A 119 2.749 -11.120 -1.947 1.00 0.00 H new ATOM 0 HB2 ASN A 119 1.334 -13.258 -1.996 1.00 0.00 H new ATOM 0 HB3 ASN A 119 2.197 -13.706 -3.454 1.00 0.00 H new ATOM 0 HD21 ASN A 119 4.114 -13.768 0.224 1.00 0.00 H new ATOM 0 HD22 ASN A 119 2.633 -12.834 -0.013 1.00 0.00 H new ATOM 928 N MET A 120 3.706 -10.336 -4.486 1.00 0.00 N ATOM 929 CA MET A 120 4.754 -10.061 -5.463 1.00 0.00 C ATOM 930 C MET A 120 5.961 -9.409 -4.796 1.00 0.00 C ATOM 931 O MET A 120 5.830 -8.553 -3.922 1.00 0.00 O ATOM 932 CB MET A 120 4.220 -9.156 -6.575 1.00 0.00 C ATOM 933 CG MET A 120 5.245 -8.851 -7.654 1.00 0.00 C ATOM 934 SD MET A 120 4.719 -7.524 -8.756 1.00 0.00 S ATOM 935 CE MET A 120 5.924 -7.678 -10.072 1.00 0.00 C ATOM 0 H MET A 120 3.055 -9.565 -4.337 1.00 0.00 H new ATOM 0 HA MET A 120 5.069 -11.010 -5.897 1.00 0.00 H new ATOM 0 HB2 MET A 120 3.352 -9.631 -7.033 1.00 0.00 H new ATOM 0 HB3 MET A 120 3.876 -8.219 -6.136 1.00 0.00 H new ATOM 0 HG2 MET A 120 6.190 -8.576 -7.185 1.00 0.00 H new ATOM 0 HG3 MET A 120 5.430 -9.752 -8.239 1.00 0.00 H new ATOM 0 HE1 MET A 120 5.730 -6.922 -10.833 1.00 0.00 H new ATOM 0 HE2 MET A 120 6.926 -7.536 -9.667 1.00 0.00 H new ATOM 0 HE3 MET A 120 5.850 -8.670 -10.518 1.00 0.00 H new ATOM 945 N PRO A 121 7.166 -9.823 -5.217 1.00 0.00 N ATOM 946 CA PRO A 121 8.420 -9.291 -4.674 1.00 0.00 C ATOM 947 C PRO A 121 8.663 -7.844 -5.088 1.00 0.00 C ATOM 948 O PRO A 121 8.969 -7.562 -6.246 1.00 0.00 O ATOM 949 CB PRO A 121 9.485 -10.207 -5.281 1.00 0.00 C ATOM 950 CG PRO A 121 8.870 -10.726 -6.534 1.00 0.00 C ATOM 951 CD PRO A 121 7.397 -10.840 -6.256 1.00 0.00 C ATOM 0 HA PRO A 121 8.420 -9.278 -3.584 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.405 -9.661 -5.489 1.00 0.00 H new ATOM 0 HB3 PRO A 121 9.743 -11.019 -4.601 1.00 0.00 H new ATOM 0 HG2 PRO A 121 9.058 -10.052 -7.369 1.00 0.00 H new ATOM 0 HG3 PRO A 121 9.292 -11.694 -6.804 1.00 0.00 H new ATOM 0 HD2 PRO A 121 6.803 -10.644 -7.149 1.00 0.00 H new ATOM 0 HD3 PRO A 121 7.130 -11.838 -5.908 1.00 0.00 H new