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 98:sc= -0.849 USER MOD Set 1.2: A 98 HIS : no HD1:sc= -3.06! C(o=-5.6!,f=-6.5!) USER MOD Set 1.3: A 115 CYS SG : rot 140:sc= 0.636 USER MOD Set 1.4: A 118 CYS SG : rot -55:sc= -2.35 USER MOD Set 2.1: A 78 CYS SG : rot 164:sc= -0.188 USER MOD Set 2.2: A 81 CYS SG : rot -53:sc= -0.663 USER MOD Set 2.3: A 101 HIS : no HD1:sc= -0.101 X(o=-1.8,f=-2) USER MOD Set 2.4: A 104 CYS SG : rot 136:sc= -0.845 USER MOD Single : A 86 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.192) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 119 ASN :FLIP amide:sc= -2.46 F(o=-4.4!,f=-2.5) USER MOD Single : A 120 MET CE :methyl -134:sc= 0 (180deg=-0.0375) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -9.490 -1.872 -1.621 1.00 0.00 N ATOM 226 CA LEU A 77 -9.244 -1.351 -0.281 1.00 0.00 C ATOM 227 C LEU A 77 -7.881 -1.797 0.236 1.00 0.00 C ATOM 228 O LEU A 77 -7.464 -2.936 0.018 1.00 0.00 O ATOM 229 CB LEU A 77 -10.342 -1.815 0.678 1.00 0.00 C ATOM 230 CG LEU A 77 -11.781 -1.602 0.204 1.00 0.00 C ATOM 231 CD1 LEU A 77 -12.695 -2.675 0.775 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.272 -0.216 0.596 1.00 0.00 C ATOM 0 HA LEU A 77 -9.253 -0.262 -0.335 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.199 -2.877 0.876 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.212 -1.294 1.627 1.00 0.00 H new ATOM 0 HG LEU A 77 -11.800 -1.678 -0.883 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -13.714 -2.507 0.427 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -12.355 -3.656 0.444 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -12.671 -2.631 1.864 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -13.297 -0.082 0.251 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -12.238 -0.111 1.680 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -11.633 0.539 0.138 1.00 0.00 H new ATOM 244 N CYS A 78 -7.189 -0.895 0.924 1.00 0.00 N ATOM 245 CA CYS A 78 -5.873 -1.195 1.474 1.00 0.00 C ATOM 246 C CYS A 78 -5.903 -2.491 2.278 1.00 0.00 C ATOM 247 O CYS A 78 -6.648 -2.614 3.250 1.00 0.00 O ATOM 248 CB CYS A 78 -5.392 -0.043 2.359 1.00 0.00 C ATOM 249 SG CYS A 78 -3.741 -0.302 3.084 1.00 0.00 S ATOM 0 H CYS A 78 -7.519 0.051 1.114 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.179 -1.319 0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -5.378 0.873 1.769 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.111 0.107 3.164 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.279 0.830 3.527 1.00 0.00 H new ATOM 254 N ALA A 79 -5.086 -3.455 1.867 1.00 0.00 N ATOM 255 CA ALA A 79 -5.016 -4.741 2.550 1.00 0.00 C ATOM 256 C ALA A 79 -3.975 -4.715 3.663 1.00 0.00 C ATOM 257 O ALA A 79 -3.512 -5.762 4.118 1.00 0.00 O ATOM 258 CB ALA A 79 -4.703 -5.850 1.556 1.00 0.00 C ATOM 0 H ALA A 79 -4.463 -3.370 1.064 1.00 0.00 H new ATOM 0 HA ALA A 79 -5.988 -4.938 3.003 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.654 -6.805 2.080 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -5.486 -5.892 0.799 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.745 -5.649 1.077 1.00 0.00 H new ATOM 264 N VAL A 80 -3.610 -3.514 4.099 1.00 0.00 N ATOM 265 CA VAL A 80 -2.624 -3.352 5.160 1.00 0.00 C ATOM 266 C VAL A 80 -3.276 -2.859 6.446 1.00 0.00 C ATOM 267 O VAL A 80 -2.959 -3.333 7.538 1.00 0.00 O ATOM 268 CB VAL A 80 -1.514 -2.366 4.749 1.00 0.00 C ATOM 269 CG1 VAL A 80 -0.455 -2.270 5.837 1.00 0.00 C ATOM 270 CG2 VAL A 80 -0.894 -2.784 3.425 1.00 0.00 C ATOM 0 H VAL A 80 -3.983 -2.638 3.733 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.182 -4.333 5.334 1.00 0.00 H new ATOM 0 HB VAL A 80 -1.958 -1.379 4.620 1.00 0.00 H new ATOM 0 HG11 VAL A 80 0.321 -1.569 5.529 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -0.914 -1.920 6.762 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.012 -3.252 6.001 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -0.112 -2.076 3.150 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.463 -3.781 3.523 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.662 -2.795 2.651 1.00 0.00 H new ATOM 280 N CYS A 81 -4.190 -1.904 6.311 1.00 0.00 N ATOM 281 CA CYS A 81 -4.889 -1.345 7.462 1.00 0.00 C ATOM 282 C CYS A 81 -6.393 -1.578 7.352 1.00 0.00 C ATOM 283 O CYS A 81 -7.163 -1.153 8.214 1.00 0.00 O ATOM 284 CB CYS A 81 -4.601 0.153 7.582 1.00 0.00 C ATOM 285 SG CYS A 81 -5.132 1.130 6.139 1.00 0.00 S ATOM 0 H CYS A 81 -4.464 -1.501 5.415 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.526 -1.851 8.357 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.100 0.538 8.471 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -3.531 0.296 7.730 1.00 0.00 H new ATOM 0 HG CYS A 81 -4.631 0.613 5.057 1.00 0.00 H new ATOM 290 N LEU A 82 -6.804 -2.256 6.286 1.00 0.00 N ATOM 291 CA LEU A 82 -8.215 -2.546 6.061 1.00 0.00 C ATOM 292 C LEU A 82 -9.048 -1.269 6.107 1.00 0.00 C ATOM 293 O LEU A 82 -10.009 -1.171 6.870 1.00 0.00 O ATOM 294 CB LEU A 82 -8.725 -3.539 7.108 1.00 0.00 C ATOM 295 CG LEU A 82 -7.911 -4.824 7.267 1.00 0.00 C ATOM 296 CD1 LEU A 82 -8.307 -5.552 8.542 1.00 0.00 C ATOM 297 CD2 LEU A 82 -8.098 -5.726 6.056 1.00 0.00 C ATOM 0 H LEU A 82 -6.180 -2.615 5.564 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.316 -2.988 5.070 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -8.760 -3.033 8.073 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -9.749 -3.811 6.853 1.00 0.00 H new ATOM 0 HG LEU A 82 -6.856 -4.558 7.338 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -7.718 -6.464 8.638 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.122 -4.908 9.401 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.366 -5.807 8.501 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -7.512 -6.636 6.186 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.152 -5.985 5.954 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -7.764 -5.204 5.159 1.00 0.00 H new ATOM 309 N GLU A 83 -8.674 -0.295 5.284 1.00 0.00 N ATOM 310 CA GLU A 83 -9.388 0.975 5.230 1.00 0.00 C ATOM 311 C GLU A 83 -9.483 1.486 3.795 1.00 0.00 C ATOM 312 O GLU A 83 -8.532 1.374 3.021 1.00 0.00 O ATOM 313 CB GLU A 83 -8.690 2.016 6.108 1.00 0.00 C ATOM 314 CG GLU A 83 -9.124 1.974 7.563 1.00 0.00 C ATOM 315 CD GLU A 83 -8.813 3.260 8.302 1.00 0.00 C ATOM 316 OE1 GLU A 83 -7.641 3.452 8.692 1.00 0.00 O ATOM 317 OE2 GLU A 83 -9.739 4.076 8.492 1.00 0.00 O ATOM 0 H GLU A 83 -7.881 -0.361 4.646 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.398 0.810 5.606 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -7.612 1.861 6.054 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -8.889 3.010 5.707 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -10.196 1.781 7.613 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -8.626 1.143 8.063 1.00 0.00 H new ATOM 324 N ASP A 84 -10.636 2.045 3.447 1.00 0.00 N ATOM 325 CA ASP A 84 -10.856 2.573 2.106 1.00 0.00 C ATOM 326 C ASP A 84 -9.771 3.579 1.733 1.00 0.00 C ATOM 327 O ASP A 84 -9.127 4.164 2.604 1.00 0.00 O ATOM 328 CB ASP A 84 -12.233 3.233 2.014 1.00 0.00 C ATOM 329 CG ASP A 84 -12.813 3.171 0.615 1.00 0.00 C ATOM 330 OD1 ASP A 84 -12.025 3.096 -0.352 1.00 0.00 O ATOM 331 OD2 ASP A 84 -14.055 3.196 0.486 1.00 0.00 O ATOM 0 H ASP A 84 -11.433 2.144 4.075 1.00 0.00 H new ATOM 0 HA ASP A 84 -10.812 1.741 1.403 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -12.915 2.742 2.709 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -12.155 4.275 2.326 1.00 0.00 H new ATOM 336 N PHE A 85 -9.573 3.773 0.433 1.00 0.00 N ATOM 337 CA PHE A 85 -8.565 4.706 -0.055 1.00 0.00 C ATOM 338 C PHE A 85 -9.174 6.081 -0.313 1.00 0.00 C ATOM 339 O PHE A 85 -10.340 6.195 -0.694 1.00 0.00 O ATOM 340 CB PHE A 85 -7.923 4.171 -1.337 1.00 0.00 C ATOM 341 CG PHE A 85 -6.919 3.081 -1.095 1.00 0.00 C ATOM 342 CD1 PHE A 85 -5.830 3.296 -0.265 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.062 1.843 -1.699 1.00 0.00 C ATOM 344 CE1 PHE A 85 -4.904 2.295 -0.040 1.00 0.00 C ATOM 345 CE2 PHE A 85 -6.139 0.838 -1.478 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.058 1.064 -0.648 1.00 0.00 C ATOM 0 H PHE A 85 -10.097 3.296 -0.301 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.798 4.807 0.713 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -8.705 3.794 -1.995 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -7.435 4.994 -1.860 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -5.704 4.257 0.211 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -7.904 1.661 -2.350 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -4.061 2.475 0.610 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -6.263 -0.123 -1.954 1.00 0.00 H new ATOM 0 HZ PHE A 85 -4.335 0.280 -0.475 1.00 0.00 H new ATOM 356 N LYS A 86 -8.379 7.124 -0.102 1.00 0.00 N ATOM 357 CA LYS A 86 -8.837 8.492 -0.311 1.00 0.00 C ATOM 358 C LYS A 86 -7.736 9.345 -0.932 1.00 0.00 C ATOM 359 O LYS A 86 -6.549 9.167 -0.658 1.00 0.00 O ATOM 360 CB LYS A 86 -9.289 9.109 1.014 1.00 0.00 C ATOM 361 CG LYS A 86 -10.449 8.373 1.663 1.00 0.00 C ATOM 362 CD LYS A 86 -11.181 9.255 2.660 1.00 0.00 C ATOM 363 CE LYS A 86 -10.498 9.247 4.019 1.00 0.00 C ATOM 364 NZ LYS A 86 -9.464 10.314 4.126 1.00 0.00 N ATOM 0 H LYS A 86 -7.412 7.048 0.214 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.682 8.464 -0.998 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -8.446 9.123 1.705 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -9.578 10.146 0.843 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -11.144 8.037 0.894 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -10.078 7.481 2.168 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -11.225 10.276 2.280 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -12.209 8.909 2.767 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -11.244 9.385 4.801 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -10.035 8.275 4.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -9.290 10.529 5.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -8.581 9.988 3.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -9.798 11.171 3.641 1.00 0.00 H new ATOM 378 N PRO A 87 -8.136 10.297 -1.789 1.00 0.00 N ATOM 379 CA PRO A 87 -7.199 11.199 -2.465 1.00 0.00 C ATOM 380 C PRO A 87 -6.558 12.195 -1.504 1.00 0.00 C ATOM 381 O PRO A 87 -5.383 12.535 -1.640 1.00 0.00 O ATOM 382 CB PRO A 87 -8.079 11.928 -3.482 1.00 0.00 C ATOM 383 CG PRO A 87 -9.451 11.871 -2.906 1.00 0.00 C ATOM 384 CD PRO A 87 -9.535 10.567 -2.163 1.00 0.00 C ATOM 0 HA PRO A 87 -6.365 10.659 -2.913 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -7.751 12.958 -3.623 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -8.039 11.445 -4.458 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.629 12.713 -2.237 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -10.206 11.922 -3.691 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -10.178 10.645 -1.286 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -9.944 9.774 -2.789 1.00 0.00 H new ATOM 392 N ARG A 88 -7.338 12.659 -0.533 1.00 0.00 N ATOM 393 CA ARG A 88 -6.846 13.617 0.450 1.00 0.00 C ATOM 394 C ARG A 88 -5.507 13.166 1.026 1.00 0.00 C ATOM 395 O ARG A 88 -4.619 13.982 1.273 1.00 0.00 O ATOM 396 CB ARG A 88 -7.865 13.792 1.577 1.00 0.00 C ATOM 397 CG ARG A 88 -9.164 14.441 1.129 1.00 0.00 C ATOM 398 CD ARG A 88 -8.996 15.939 0.925 1.00 0.00 C ATOM 399 NE ARG A 88 -10.224 16.566 0.444 1.00 0.00 N ATOM 400 CZ ARG A 88 -11.215 16.949 1.241 1.00 0.00 C ATOM 401 NH1 ARG A 88 -11.123 16.769 2.551 1.00 0.00 N ATOM 402 NH2 ARG A 88 -12.301 17.513 0.728 1.00 0.00 N ATOM 0 H ARG A 88 -8.313 12.387 -0.406 1.00 0.00 H new ATOM 0 HA ARG A 88 -6.702 14.574 -0.052 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -8.087 12.816 2.010 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -7.420 14.397 2.367 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -9.500 13.981 0.200 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -9.939 14.259 1.873 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -8.697 16.402 1.865 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -8.193 16.120 0.211 1.00 0.00 H new ATOM 0 HE ARG A 88 -10.326 16.718 -0.559 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -10.290 16.336 2.949 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -11.885 17.064 3.161 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -12.376 17.653 -0.280 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -13.061 17.807 1.341 1.00 0.00 H new ATOM 416 N ASP A 89 -5.369 11.861 1.238 1.00 0.00 N ATOM 417 CA ASP A 89 -4.139 11.301 1.785 1.00 0.00 C ATOM 418 C ASP A 89 -3.226 10.802 0.669 1.00 0.00 C ATOM 419 O ASP A 89 -3.598 10.822 -0.504 1.00 0.00 O ATOM 420 CB ASP A 89 -4.458 10.158 2.749 1.00 0.00 C ATOM 421 CG ASP A 89 -5.060 10.650 4.051 1.00 0.00 C ATOM 422 OD1 ASP A 89 -5.992 11.480 3.998 1.00 0.00 O ATOM 423 OD2 ASP A 89 -4.600 10.204 5.123 1.00 0.00 O ATOM 0 H ASP A 89 -6.094 11.172 1.039 1.00 0.00 H new ATOM 0 HA ASP A 89 -3.620 12.090 2.329 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -5.151 9.466 2.271 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -3.546 9.600 2.962 1.00 0.00 H new ATOM 428 N GLU A 90 -2.031 10.356 1.043 1.00 0.00 N ATOM 429 CA GLU A 90 -1.066 9.854 0.073 1.00 0.00 C ATOM 430 C GLU A 90 -1.337 8.388 -0.255 1.00 0.00 C ATOM 431 O GLU A 90 -1.956 7.668 0.529 1.00 0.00 O ATOM 432 CB GLU A 90 0.359 10.013 0.608 1.00 0.00 C ATOM 433 CG GLU A 90 0.596 9.300 1.928 1.00 0.00 C ATOM 434 CD GLU A 90 1.943 9.637 2.539 1.00 0.00 C ATOM 435 OE1 GLU A 90 2.402 10.785 2.368 1.00 0.00 O ATOM 436 OE2 GLU A 90 2.537 8.751 3.188 1.00 0.00 O ATOM 0 H GLU A 90 -1.708 10.332 2.010 1.00 0.00 H new ATOM 0 HA GLU A 90 -1.170 10.439 -0.841 1.00 0.00 H new ATOM 0 HB2 GLU A 90 1.061 9.631 -0.133 1.00 0.00 H new ATOM 0 HB3 GLU A 90 0.575 11.074 0.734 1.00 0.00 H new ATOM 0 HG2 GLU A 90 -0.194 9.569 2.629 1.00 0.00 H new ATOM 0 HG3 GLU A 90 0.531 8.223 1.772 1.00 0.00 H new ATOM 443 N LEU A 91 -0.869 7.952 -1.420 1.00 0.00 N ATOM 444 CA LEU A 91 -1.060 6.573 -1.854 1.00 0.00 C ATOM 445 C LEU A 91 0.049 6.144 -2.809 1.00 0.00 C ATOM 446 O LEU A 91 0.431 6.891 -3.709 1.00 0.00 O ATOM 447 CB LEU A 91 -2.422 6.415 -2.531 1.00 0.00 C ATOM 448 CG LEU A 91 -3.635 6.853 -1.710 1.00 0.00 C ATOM 449 CD1 LEU A 91 -4.850 7.033 -2.607 1.00 0.00 C ATOM 450 CD2 LEU A 91 -3.928 5.844 -0.609 1.00 0.00 C ATOM 0 H LEU A 91 -0.354 8.534 -2.081 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.023 5.932 -0.973 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -2.412 6.986 -3.460 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -2.551 5.367 -2.802 1.00 0.00 H new ATOM 0 HG LEU A 91 -3.407 7.812 -1.245 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -5.704 7.345 -2.005 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -4.638 7.794 -3.358 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -5.080 6.089 -3.102 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -4.795 6.173 -0.035 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -4.135 4.870 -1.053 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -3.064 5.765 0.051 1.00 0.00 H new ATOM 462 N GLY A 92 0.561 4.933 -2.608 1.00 0.00 N ATOM 463 CA GLY A 92 1.619 4.424 -3.461 1.00 0.00 C ATOM 464 C GLY A 92 1.150 3.294 -4.355 1.00 0.00 C ATOM 465 O GLY A 92 0.938 2.173 -3.891 1.00 0.00 O ATOM 0 H GLY A 92 0.262 4.296 -1.870 1.00 0.00 H new ATOM 0 HA2 GLY A 92 2.005 5.235 -4.078 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.444 4.074 -2.841 1.00 0.00 H new ATOM 469 N ILE A 93 0.987 3.587 -5.641 1.00 0.00 N ATOM 470 CA ILE A 93 0.539 2.587 -6.601 1.00 0.00 C ATOM 471 C ILE A 93 1.709 1.752 -7.111 1.00 0.00 C ATOM 472 O ILE A 93 2.636 2.277 -7.729 1.00 0.00 O ATOM 473 CB ILE A 93 -0.174 3.238 -7.801 1.00 0.00 C ATOM 474 CG1 ILE A 93 -1.418 3.995 -7.333 1.00 0.00 C ATOM 475 CG2 ILE A 93 -0.547 2.183 -8.832 1.00 0.00 C ATOM 476 CD1 ILE A 93 -1.967 4.953 -8.367 1.00 0.00 C ATOM 0 H ILE A 93 1.159 4.509 -6.042 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.165 1.940 -6.078 1.00 0.00 H new ATOM 0 HB ILE A 93 0.508 3.949 -8.268 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -2.193 3.276 -7.068 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -1.176 4.551 -6.427 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -1.050 2.659 -9.674 1.00 0.00 H new ATOM 0 HG22 ILE A 93 0.355 1.683 -9.184 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -1.214 1.450 -8.378 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -2.848 5.455 -7.967 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -1.208 5.695 -8.615 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -2.241 4.400 -9.266 1.00 0.00 H new ATOM 488 N CYS A 94 1.659 0.451 -6.850 1.00 0.00 N ATOM 489 CA CYS A 94 2.714 -0.457 -7.284 1.00 0.00 C ATOM 490 C CYS A 94 2.524 -0.855 -8.744 1.00 0.00 C ATOM 491 O CYS A 94 1.447 -0.700 -9.320 1.00 0.00 O ATOM 492 CB CYS A 94 2.736 -1.706 -6.401 1.00 0.00 C ATOM 493 SG CYS A 94 3.852 -1.589 -4.983 1.00 0.00 S ATOM 0 H CYS A 94 0.899 0.001 -6.340 1.00 0.00 H new ATOM 0 HA CYS A 94 3.667 0.063 -7.190 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.726 -1.900 -6.040 1.00 0.00 H new ATOM 0 HB3 CYS A 94 3.027 -2.563 -7.009 1.00 0.00 H new ATOM 0 HG CYS A 94 3.799 -2.692 -4.297 1.00 0.00 H new ATOM 499 N PRO A 95 3.594 -1.380 -9.359 1.00 0.00 N ATOM 500 CA PRO A 95 3.570 -1.810 -10.760 1.00 0.00 C ATOM 501 C PRO A 95 2.716 -3.056 -10.970 1.00 0.00 C ATOM 502 O PRO A 95 2.661 -3.605 -12.070 1.00 0.00 O ATOM 503 CB PRO A 95 5.039 -2.111 -11.064 1.00 0.00 C ATOM 504 CG PRO A 95 5.640 -2.439 -9.741 1.00 0.00 C ATOM 505 CD PRO A 95 4.910 -1.595 -8.734 1.00 0.00 C ATOM 0 HA PRO A 95 3.132 -1.053 -11.411 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.137 -2.944 -11.761 1.00 0.00 H new ATOM 0 HB3 PRO A 95 5.532 -1.253 -11.521 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.530 -3.499 -9.514 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.708 -2.221 -9.733 1.00 0.00 H new ATOM 0 HD2 PRO A 95 4.821 -2.103 -7.774 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.426 -0.653 -8.550 1.00 0.00 H new ATOM 513 N CYS A 96 2.051 -3.497 -9.908 1.00 0.00 N ATOM 514 CA CYS A 96 1.199 -4.678 -9.974 1.00 0.00 C ATOM 515 C CYS A 96 -0.276 -4.289 -9.929 1.00 0.00 C ATOM 516 O CYS A 96 -1.109 -5.028 -9.405 1.00 0.00 O ATOM 517 CB CYS A 96 1.522 -5.631 -8.822 1.00 0.00 C ATOM 518 SG CYS A 96 1.406 -4.869 -7.172 1.00 0.00 S ATOM 0 H CYS A 96 2.086 -3.054 -8.990 1.00 0.00 H new ATOM 0 HA CYS A 96 1.394 -5.183 -10.920 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.841 -6.481 -8.866 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.530 -6.022 -8.960 1.00 0.00 H new ATOM 0 HG CYS A 96 0.256 -5.159 -6.640 1.00 0.00 H new ATOM 523 N LYS A 97 -0.591 -3.123 -10.482 1.00 0.00 N ATOM 524 CA LYS A 97 -1.965 -2.634 -10.508 1.00 0.00 C ATOM 525 C LYS A 97 -2.574 -2.649 -9.109 1.00 0.00 C ATOM 526 O LYS A 97 -3.733 -3.025 -8.930 1.00 0.00 O ATOM 527 CB LYS A 97 -2.814 -3.486 -11.454 1.00 0.00 C ATOM 528 CG LYS A 97 -2.794 -3.000 -12.893 1.00 0.00 C ATOM 529 CD LYS A 97 -3.516 -1.671 -13.042 1.00 0.00 C ATOM 530 CE LYS A 97 -4.029 -1.472 -14.460 1.00 0.00 C ATOM 531 NZ LYS A 97 -2.918 -1.255 -15.427 1.00 0.00 N ATOM 0 H LYS A 97 0.087 -2.498 -10.919 1.00 0.00 H new ATOM 0 HA LYS A 97 -1.951 -1.606 -10.869 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -2.457 -4.515 -11.422 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.844 -3.495 -11.096 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -1.762 -2.894 -13.228 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -3.263 -3.744 -13.536 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -4.351 -1.629 -12.343 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -2.840 -0.857 -12.781 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -4.608 -2.345 -14.762 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -4.704 -0.617 -14.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -3.309 -1.124 -16.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -2.380 -0.408 -15.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -2.287 -2.082 -15.422 1.00 0.00 H new ATOM 545 N HIS A 98 -1.785 -2.238 -8.121 1.00 0.00 N ATOM 546 CA HIS A 98 -2.248 -2.202 -6.738 1.00 0.00 C ATOM 547 C HIS A 98 -1.876 -0.880 -6.075 1.00 0.00 C ATOM 548 O HIS A 98 -0.865 -0.266 -6.416 1.00 0.00 O ATOM 549 CB HIS A 98 -1.652 -3.368 -5.949 1.00 0.00 C ATOM 550 CG HIS A 98 -2.426 -4.643 -6.088 1.00 0.00 C ATOM 551 ND1 HIS A 98 -1.825 -5.879 -6.199 1.00 0.00 N ATOM 552 CD2 HIS A 98 -3.759 -4.869 -6.132 1.00 0.00 C ATOM 553 CE1 HIS A 98 -2.756 -6.810 -6.307 1.00 0.00 C ATOM 554 NE2 HIS A 98 -3.939 -6.224 -6.269 1.00 0.00 N ATOM 0 H HIS A 98 -0.823 -1.926 -8.252 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.334 -2.293 -6.741 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.628 -3.536 -6.283 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.603 -3.095 -4.895 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -4.537 -4.123 -6.071 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -2.580 -7.871 -6.409 1.00 0.00 H new ATOM 0 HE2 HIS A 98 -4.839 -6.700 -6.331 1.00 0.00 H new ATOM 562 N ALA A 99 -2.700 -0.446 -5.126 1.00 0.00 N ATOM 563 CA ALA A 99 -2.456 0.802 -4.414 1.00 0.00 C ATOM 564 C ALA A 99 -2.453 0.582 -2.905 1.00 0.00 C ATOM 565 O ALA A 99 -3.279 -0.160 -2.374 1.00 0.00 O ATOM 566 CB ALA A 99 -3.502 1.840 -4.796 1.00 0.00 C ATOM 0 H ALA A 99 -3.542 -0.941 -4.833 1.00 0.00 H new ATOM 0 HA ALA A 99 -1.471 1.170 -4.703 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -3.308 2.767 -4.257 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -3.454 2.027 -5.869 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -4.494 1.470 -4.536 1.00 0.00 H new ATOM 572 N PHE A 100 -1.517 1.231 -2.220 1.00 0.00 N ATOM 573 CA PHE A 100 -1.405 1.104 -0.771 1.00 0.00 C ATOM 574 C PHE A 100 -0.845 2.383 -0.156 1.00 0.00 C ATOM 575 O PHE A 100 0.051 3.015 -0.716 1.00 0.00 O ATOM 576 CB PHE A 100 -0.511 -0.084 -0.409 1.00 0.00 C ATOM 577 CG PHE A 100 -0.948 -1.376 -1.037 1.00 0.00 C ATOM 578 CD1 PHE A 100 -2.021 -2.085 -0.519 1.00 0.00 C ATOM 579 CD2 PHE A 100 -0.287 -1.883 -2.143 1.00 0.00 C ATOM 580 CE1 PHE A 100 -2.426 -3.275 -1.094 1.00 0.00 C ATOM 581 CE2 PHE A 100 -0.688 -3.072 -2.723 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.758 -3.769 -2.197 1.00 0.00 C ATOM 0 H PHE A 100 -0.826 1.850 -2.644 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.403 0.934 -0.367 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.511 0.133 -0.718 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.498 -0.202 0.675 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -2.546 -1.703 0.344 1.00 0.00 H new ATOM 0 HD2 PHE A 100 0.552 -1.343 -2.557 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -3.264 -3.818 -0.681 1.00 0.00 H new ATOM 0 HE2 PHE A 100 -0.165 -3.456 -3.587 1.00 0.00 H new ATOM 0 HZ PHE A 100 -2.072 -4.699 -2.648 1.00 0.00 H new ATOM 592 N HIS A 101 -1.381 2.759 1.002 1.00 0.00 N ATOM 593 CA HIS A 101 -0.935 3.963 1.695 1.00 0.00 C ATOM 594 C HIS A 101 0.586 3.992 1.810 1.00 0.00 C ATOM 595 O HIS A 101 1.193 3.081 2.374 1.00 0.00 O ATOM 596 CB HIS A 101 -1.565 4.038 3.086 1.00 0.00 C ATOM 597 CG HIS A 101 -3.060 4.136 3.062 1.00 0.00 C ATOM 598 ND1 HIS A 101 -3.886 3.159 3.576 1.00 0.00 N ATOM 599 CD2 HIS A 101 -3.876 5.104 2.584 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.146 3.520 3.413 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.168 4.698 2.814 1.00 0.00 N ATOM 0 H HIS A 101 -2.124 2.248 1.479 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.254 4.827 1.112 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.276 3.154 3.655 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.161 4.902 3.613 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.569 6.024 2.110 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.011 2.950 3.717 1.00 0.00 H new ATOM 0 HE2 HIS A 101 -6.007 5.220 2.563 1.00 0.00 H new ATOM 609 N ARG A 102 1.195 5.043 1.272 1.00 0.00 N ATOM 610 CA ARG A 102 2.645 5.189 1.312 1.00 0.00 C ATOM 611 C ARG A 102 3.203 4.708 2.649 1.00 0.00 C ATOM 612 O ARG A 102 4.250 4.063 2.701 1.00 0.00 O ATOM 613 CB ARG A 102 3.039 6.649 1.080 1.00 0.00 C ATOM 614 CG ARG A 102 3.135 7.027 -0.389 1.00 0.00 C ATOM 615 CD ARG A 102 4.165 8.123 -0.616 1.00 0.00 C ATOM 616 NE ARG A 102 3.635 9.446 -0.295 1.00 0.00 N ATOM 617 CZ ARG A 102 4.110 10.573 -0.814 1.00 0.00 C ATOM 618 NH1 ARG A 102 5.119 10.538 -1.673 1.00 0.00 N ATOM 619 NH2 ARG A 102 3.575 11.739 -0.473 1.00 0.00 N ATOM 0 H ARG A 102 0.707 5.806 0.803 1.00 0.00 H new ATOM 0 HA ARG A 102 3.069 4.574 0.518 1.00 0.00 H new ATOM 0 HB2 ARG A 102 2.308 7.295 1.566 1.00 0.00 H new ATOM 0 HB3 ARG A 102 4.000 6.838 1.559 1.00 0.00 H new ATOM 0 HG2 ARG A 102 3.402 6.148 -0.975 1.00 0.00 H new ATOM 0 HG3 ARG A 102 2.161 7.363 -0.744 1.00 0.00 H new ATOM 0 HD2 ARG A 102 5.045 7.926 -0.003 1.00 0.00 H new ATOM 0 HD3 ARG A 102 4.490 8.105 -1.656 1.00 0.00 H new ATOM 0 HE ARG A 102 2.858 9.508 0.363 1.00 0.00 H new ATOM 0 HH11 ARG A 102 5.533 9.644 -1.937 1.00 0.00 H new ATOM 0 HH12 ARG A 102 5.481 11.405 -2.070 1.00 0.00 H new ATOM 0 HH21 ARG A 102 2.799 11.770 0.188 1.00 0.00 H new ATOM 0 HH22 ARG A 102 3.940 12.604 -0.872 1.00 0.00 H new ATOM 633 N LYS A 103 2.496 5.025 3.728 1.00 0.00 N ATOM 634 CA LYS A 103 2.918 4.625 5.065 1.00 0.00 C ATOM 635 C LYS A 103 2.734 3.125 5.268 1.00 0.00 C ATOM 636 O LYS A 103 3.622 2.444 5.781 1.00 0.00 O ATOM 637 CB LYS A 103 2.126 5.395 6.124 1.00 0.00 C ATOM 638 CG LYS A 103 2.808 5.441 7.480 1.00 0.00 C ATOM 639 CD LYS A 103 2.218 6.527 8.365 1.00 0.00 C ATOM 640 CE LYS A 103 1.040 6.007 9.174 1.00 0.00 C ATOM 641 NZ LYS A 103 0.080 7.092 9.517 1.00 0.00 N ATOM 0 H LYS A 103 1.627 5.558 3.703 1.00 0.00 H new ATOM 0 HA LYS A 103 3.977 4.860 5.170 1.00 0.00 H new ATOM 0 HB2 LYS A 103 1.963 6.414 5.774 1.00 0.00 H new ATOM 0 HB3 LYS A 103 1.144 4.936 6.236 1.00 0.00 H new ATOM 0 HG2 LYS A 103 2.706 4.474 7.972 1.00 0.00 H new ATOM 0 HG3 LYS A 103 3.875 5.620 7.346 1.00 0.00 H new ATOM 0 HD2 LYS A 103 2.986 6.905 9.040 1.00 0.00 H new ATOM 0 HD3 LYS A 103 1.895 7.365 7.748 1.00 0.00 H new ATOM 0 HE2 LYS A 103 0.524 5.232 8.607 1.00 0.00 H new ATOM 0 HE3 LYS A 103 1.405 5.543 10.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 -0.708 6.697 10.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 0.565 7.820 10.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 -0.289 7.519 8.643 1.00 0.00 H new ATOM 655 N CYS A 104 1.576 2.615 4.860 1.00 0.00 N ATOM 656 CA CYS A 104 1.275 1.195 4.995 1.00 0.00 C ATOM 657 C CYS A 104 2.291 0.349 4.233 1.00 0.00 C ATOM 658 O CYS A 104 2.936 -0.531 4.805 1.00 0.00 O ATOM 659 CB CYS A 104 -0.136 0.900 4.484 1.00 0.00 C ATOM 660 SG CYS A 104 -1.462 1.417 5.621 1.00 0.00 S ATOM 0 H CYS A 104 0.831 3.165 4.433 1.00 0.00 H new ATOM 0 HA CYS A 104 1.332 0.936 6.052 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.277 1.402 3.527 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.227 -0.170 4.299 1.00 0.00 H new ATOM 0 HG CYS A 104 -2.408 2.001 4.947 1.00 0.00 H new ATOM 665 N LEU A 105 2.428 0.621 2.940 1.00 0.00 N ATOM 666 CA LEU A 105 3.366 -0.115 2.099 1.00 0.00 C ATOM 667 C LEU A 105 4.726 -0.238 2.778 1.00 0.00 C ATOM 668 O LEU A 105 5.247 -1.341 2.951 1.00 0.00 O ATOM 669 CB LEU A 105 3.520 0.580 0.745 1.00 0.00 C ATOM 670 CG LEU A 105 3.954 -0.310 -0.421 1.00 0.00 C ATOM 671 CD1 LEU A 105 2.903 -1.372 -0.701 1.00 0.00 C ATOM 672 CD2 LEU A 105 4.213 0.528 -1.664 1.00 0.00 C ATOM 0 H LEU A 105 1.902 1.345 2.451 1.00 0.00 H new ATOM 0 HA LEU A 105 2.967 -1.117 1.943 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.568 1.044 0.487 1.00 0.00 H new ATOM 0 HB3 LEU A 105 4.248 1.384 0.853 1.00 0.00 H new ATOM 0 HG LEU A 105 4.882 -0.811 -0.145 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.229 -1.996 -1.533 1.00 0.00 H new ATOM 0 HD12 LEU A 105 2.767 -1.992 0.185 1.00 0.00 H new ATOM 0 HD13 LEU A 105 1.959 -0.891 -0.956 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.521 -0.122 -2.483 1.00 0.00 H new ATOM 0 HD22 LEU A 105 3.301 1.057 -1.943 1.00 0.00 H new ATOM 0 HD23 LEU A 105 5.003 1.250 -1.458 1.00 0.00 H new ATOM 684 N ILE A 106 5.295 0.899 3.163 1.00 0.00 N ATOM 685 CA ILE A 106 6.593 0.918 3.826 1.00 0.00 C ATOM 686 C ILE A 106 6.631 -0.070 4.987 1.00 0.00 C ATOM 687 O ILE A 106 7.436 -1.001 4.998 1.00 0.00 O ATOM 688 CB ILE A 106 6.936 2.324 4.352 1.00 0.00 C ATOM 689 CG1 ILE A 106 7.146 3.292 3.186 1.00 0.00 C ATOM 690 CG2 ILE A 106 8.174 2.272 5.234 1.00 0.00 C ATOM 691 CD1 ILE A 106 7.038 4.748 3.581 1.00 0.00 C ATOM 0 H ILE A 106 4.877 1.820 3.027 1.00 0.00 H new ATOM 0 HA ILE A 106 7.333 0.628 3.080 1.00 0.00 H new ATOM 0 HB ILE A 106 6.101 2.685 4.953 1.00 0.00 H new ATOM 0 HG12 ILE A 106 8.129 3.114 2.750 1.00 0.00 H new ATOM 0 HG13 ILE A 106 6.410 3.079 2.411 1.00 0.00 H new ATOM 0 HG21 ILE A 106 8.404 3.273 5.598 1.00 0.00 H new ATOM 0 HG22 ILE A 106 7.990 1.611 6.081 1.00 0.00 H new ATOM 0 HG23 ILE A 106 9.017 1.894 4.656 1.00 0.00 H new ATOM 0 HD11 ILE A 106 7.198 5.376 2.704 1.00 0.00 H new ATOM 0 HD12 ILE A 106 6.046 4.942 3.990 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.792 4.978 4.334 1.00 0.00 H new ATOM 703 N LYS A 107 5.753 0.138 5.963 1.00 0.00 N ATOM 704 CA LYS A 107 5.683 -0.736 7.128 1.00 0.00 C ATOM 705 C LYS A 107 5.580 -2.198 6.707 1.00 0.00 C ATOM 706 O LYS A 107 6.236 -3.067 7.281 1.00 0.00 O ATOM 707 CB LYS A 107 4.483 -0.360 8.001 1.00 0.00 C ATOM 708 CG LYS A 107 4.303 -1.263 9.209 1.00 0.00 C ATOM 709 CD LYS A 107 5.107 -0.769 10.400 1.00 0.00 C ATOM 710 CE LYS A 107 6.489 -1.401 10.441 1.00 0.00 C ATOM 711 NZ LYS A 107 7.232 -1.031 11.678 1.00 0.00 N ATOM 0 H LYS A 107 5.080 0.904 5.970 1.00 0.00 H new ATOM 0 HA LYS A 107 6.599 -0.606 7.704 1.00 0.00 H new ATOM 0 HB2 LYS A 107 4.600 0.669 8.341 1.00 0.00 H new ATOM 0 HB3 LYS A 107 3.578 -0.394 7.394 1.00 0.00 H new ATOM 0 HG2 LYS A 107 3.247 -1.309 9.476 1.00 0.00 H new ATOM 0 HG3 LYS A 107 4.612 -2.277 8.956 1.00 0.00 H new ATOM 0 HD2 LYS A 107 5.203 0.316 10.350 1.00 0.00 H new ATOM 0 HD3 LYS A 107 4.573 -1.000 11.322 1.00 0.00 H new ATOM 0 HE2 LYS A 107 6.394 -2.485 10.385 1.00 0.00 H new ATOM 0 HE3 LYS A 107 7.059 -1.085 9.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 8.169 -1.482 11.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 7.345 0.002 11.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 6.701 -1.355 12.512 1.00 0.00 H new ATOM 725 N TRP A 108 4.755 -2.462 5.700 1.00 0.00 N ATOM 726 CA TRP A 108 4.568 -3.820 5.201 1.00 0.00 C ATOM 727 C TRP A 108 5.855 -4.355 4.585 1.00 0.00 C ATOM 728 O TRP A 108 6.188 -5.531 4.741 1.00 0.00 O ATOM 729 CB TRP A 108 3.440 -3.855 4.168 1.00 0.00 C ATOM 730 CG TRP A 108 3.212 -5.216 3.585 1.00 0.00 C ATOM 731 CD1 TRP A 108 3.669 -5.681 2.385 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.468 -6.288 4.175 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.254 -6.977 2.193 1.00 0.00 N ATOM 734 CE2 TRP A 108 2.517 -7.372 3.277 1.00 0.00 C ATOM 735 CE3 TRP A 108 1.767 -6.437 5.374 1.00 0.00 C ATOM 736 CZ2 TRP A 108 1.890 -8.587 3.543 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.145 -7.644 5.637 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.211 -8.706 4.725 1.00 0.00 C ATOM 0 H TRP A 108 4.205 -1.754 5.213 1.00 0.00 H new ATOM 0 HA TRP A 108 4.299 -4.457 6.044 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.518 -3.508 4.635 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.672 -3.157 3.364 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.269 -5.113 1.689 1.00 0.00 H new ATOM 0 HE1 TRP A 108 3.461 -7.551 1.376 1.00 0.00 H new ATOM 0 HE3 TRP A 108 1.712 -5.624 6.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 1.938 -9.406 2.841 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 0.599 -7.770 6.560 1.00 0.00 H new ATOM 0 HH2 TRP A 108 0.716 -9.637 4.960 1.00 0.00 H new ATOM 749 N LEU A 109 6.577 -3.487 3.885 1.00 0.00 N ATOM 750 CA LEU A 109 7.829 -3.873 3.245 1.00 0.00 C ATOM 751 C LEU A 109 8.874 -4.264 4.285 1.00 0.00 C ATOM 752 O LEU A 109 9.725 -5.117 4.033 1.00 0.00 O ATOM 753 CB LEU A 109 8.358 -2.727 2.380 1.00 0.00 C ATOM 754 CG LEU A 109 7.504 -2.351 1.169 1.00 0.00 C ATOM 755 CD1 LEU A 109 7.713 -0.891 0.800 1.00 0.00 C ATOM 756 CD2 LEU A 109 7.829 -3.253 -0.013 1.00 0.00 C ATOM 0 H LEU A 109 6.316 -2.511 3.746 1.00 0.00 H new ATOM 0 HA LEU A 109 7.632 -4.738 2.611 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.468 -1.844 3.010 1.00 0.00 H new ATOM 0 HB3 LEU A 109 9.354 -2.994 2.028 1.00 0.00 H new ATOM 0 HG LEU A 109 6.455 -2.491 1.431 1.00 0.00 H new ATOM 0 HD11 LEU A 109 7.097 -0.642 -0.064 1.00 0.00 H new ATOM 0 HD12 LEU A 109 7.430 -0.259 1.642 1.00 0.00 H new ATOM 0 HD13 LEU A 109 8.762 -0.724 0.558 1.00 0.00 H new ATOM 0 HD21 LEU A 109 7.212 -2.971 -0.866 1.00 0.00 H new ATOM 0 HD22 LEU A 109 8.882 -3.145 -0.275 1.00 0.00 H new ATOM 0 HD23 LEU A 109 7.627 -4.290 0.254 1.00 0.00 H new ATOM 768 N GLU A 110 8.802 -3.636 5.454 1.00 0.00 N ATOM 769 CA GLU A 110 9.742 -3.920 6.532 1.00 0.00 C ATOM 770 C GLU A 110 9.754 -5.409 6.865 1.00 0.00 C ATOM 771 O GLU A 110 10.785 -6.072 6.758 1.00 0.00 O ATOM 772 CB GLU A 110 9.381 -3.110 7.780 1.00 0.00 C ATOM 773 CG GLU A 110 9.513 -1.609 7.590 1.00 0.00 C ATOM 774 CD GLU A 110 10.955 -1.141 7.624 1.00 0.00 C ATOM 775 OE1 GLU A 110 11.652 -1.440 8.617 1.00 0.00 O ATOM 776 OE2 GLU A 110 11.387 -0.476 6.659 1.00 0.00 O ATOM 0 H GLU A 110 8.103 -2.928 5.679 1.00 0.00 H new ATOM 0 HA GLU A 110 10.738 -3.632 6.196 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.356 -3.342 8.070 1.00 0.00 H new ATOM 0 HB3 GLU A 110 10.024 -3.421 8.604 1.00 0.00 H new ATOM 0 HG2 GLU A 110 9.066 -1.327 6.637 1.00 0.00 H new ATOM 0 HG3 GLU A 110 8.950 -1.097 8.371 1.00 0.00 H new ATOM 783 N VAL A 111 8.599 -5.928 7.271 1.00 0.00 N ATOM 784 CA VAL A 111 8.476 -7.339 7.619 1.00 0.00 C ATOM 785 C VAL A 111 8.427 -8.211 6.370 1.00 0.00 C ATOM 786 O VAL A 111 9.144 -9.207 6.268 1.00 0.00 O ATOM 787 CB VAL A 111 7.214 -7.600 8.464 1.00 0.00 C ATOM 788 CG1 VAL A 111 5.968 -7.158 7.712 1.00 0.00 C ATOM 789 CG2 VAL A 111 7.124 -9.069 8.846 1.00 0.00 C ATOM 0 H VAL A 111 7.736 -5.393 7.367 1.00 0.00 H new ATOM 0 HA VAL A 111 9.358 -7.599 8.205 1.00 0.00 H new ATOM 0 HB VAL A 111 7.283 -7.014 9.380 1.00 0.00 H new ATOM 0 HG11 VAL A 111 5.087 -7.350 8.324 1.00 0.00 H new ATOM 0 HG12 VAL A 111 6.033 -6.092 7.494 1.00 0.00 H new ATOM 0 HG13 VAL A 111 5.890 -7.715 6.778 1.00 0.00 H new ATOM 0 HG21 VAL A 111 6.227 -9.236 9.442 1.00 0.00 H new ATOM 0 HG22 VAL A 111 7.077 -9.678 7.943 1.00 0.00 H new ATOM 0 HG23 VAL A 111 8.003 -9.348 9.427 1.00 0.00 H new ATOM 799 N ARG A 112 7.577 -7.830 5.422 1.00 0.00 N ATOM 800 CA ARG A 112 7.435 -8.578 4.179 1.00 0.00 C ATOM 801 C ARG A 112 7.582 -7.658 2.970 1.00 0.00 C ATOM 802 O ARG A 112 6.742 -6.791 2.730 1.00 0.00 O ATOM 803 CB ARG A 112 6.077 -9.281 4.135 1.00 0.00 C ATOM 804 CG ARG A 112 6.082 -10.656 4.783 1.00 0.00 C ATOM 805 CD ARG A 112 4.813 -11.430 4.458 1.00 0.00 C ATOM 806 NE ARG A 112 3.686 -11.005 5.284 1.00 0.00 N ATOM 807 CZ ARG A 112 2.637 -11.776 5.548 1.00 0.00 C ATOM 808 NH1 ARG A 112 2.573 -13.005 5.055 1.00 0.00 N ATOM 809 NH2 ARG A 112 1.651 -11.318 6.309 1.00 0.00 N ATOM 0 H ARG A 112 6.977 -7.008 5.491 1.00 0.00 H new ATOM 0 HA ARG A 112 8.226 -9.327 4.143 1.00 0.00 H new ATOM 0 HB2 ARG A 112 5.337 -8.656 4.635 1.00 0.00 H new ATOM 0 HB3 ARG A 112 5.762 -9.379 3.096 1.00 0.00 H new ATOM 0 HG2 ARG A 112 6.950 -11.218 4.439 1.00 0.00 H new ATOM 0 HG3 ARG A 112 6.178 -10.550 5.864 1.00 0.00 H new ATOM 0 HD2 ARG A 112 4.564 -11.292 3.406 1.00 0.00 H new ATOM 0 HD3 ARG A 112 4.990 -12.495 4.607 1.00 0.00 H new ATOM 0 HE ARG A 112 3.705 -10.065 5.680 1.00 0.00 H new ATOM 0 HH11 ARG A 112 3.330 -13.361 4.472 1.00 0.00 H new ATOM 0 HH12 ARG A 112 1.766 -13.595 5.259 1.00 0.00 H new ATOM 0 HH21 ARG A 112 1.698 -10.374 6.691 1.00 0.00 H new ATOM 0 HH22 ARG A 112 0.846 -11.910 6.511 1.00 0.00 H new ATOM 823 N LYS A 113 8.656 -7.853 2.212 1.00 0.00 N ATOM 824 CA LYS A 113 8.915 -7.043 1.028 1.00 0.00 C ATOM 825 C LYS A 113 8.103 -7.543 -0.162 1.00 0.00 C ATOM 826 O LYS A 113 8.612 -7.632 -1.280 1.00 0.00 O ATOM 827 CB LYS A 113 10.406 -7.063 0.687 1.00 0.00 C ATOM 828 CG LYS A 113 11.251 -6.190 1.598 1.00 0.00 C ATOM 829 CD LYS A 113 11.455 -6.837 2.958 1.00 0.00 C ATOM 830 CE LYS A 113 12.401 -8.025 2.874 1.00 0.00 C ATOM 831 NZ LYS A 113 12.881 -8.449 4.218 1.00 0.00 N ATOM 0 H LYS A 113 9.362 -8.566 2.397 1.00 0.00 H new ATOM 0 HA LYS A 113 8.613 -6.019 1.246 1.00 0.00 H new ATOM 0 HB2 LYS A 113 10.769 -8.089 0.743 1.00 0.00 H new ATOM 0 HB3 LYS A 113 10.539 -6.733 -0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 113 12.219 -6.007 1.132 1.00 0.00 H new ATOM 0 HG3 LYS A 113 10.769 -5.220 1.724 1.00 0.00 H new ATOM 0 HD2 LYS A 113 11.854 -6.101 3.656 1.00 0.00 H new ATOM 0 HD3 LYS A 113 10.494 -7.163 3.355 1.00 0.00 H new ATOM 0 HE2 LYS A 113 11.894 -8.859 2.390 1.00 0.00 H new ATOM 0 HE3 LYS A 113 13.255 -7.765 2.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 13.523 -9.261 4.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 13.387 -7.661 4.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 12.068 -8.721 4.807 1.00 0.00 H new ATOM 845 N VAL A 114 6.838 -7.869 0.085 1.00 0.00 N ATOM 846 CA VAL A 114 5.955 -8.358 -0.967 1.00 0.00 C ATOM 847 C VAL A 114 4.615 -7.633 -0.941 1.00 0.00 C ATOM 848 O VAL A 114 4.358 -6.810 -0.062 1.00 0.00 O ATOM 849 CB VAL A 114 5.710 -9.873 -0.835 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.016 -10.640 -0.971 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.033 -10.188 0.491 1.00 0.00 C ATOM 0 H VAL A 114 6.402 -7.803 1.005 1.00 0.00 H new ATOM 0 HA VAL A 114 6.453 -8.160 -1.916 1.00 0.00 H new ATOM 0 HB VAL A 114 5.047 -10.188 -1.641 1.00 0.00 H new ATOM 0 HG11 VAL A 114 6.822 -11.708 -0.875 1.00 0.00 H new ATOM 0 HG12 VAL A 114 7.457 -10.438 -1.947 1.00 0.00 H new ATOM 0 HG13 VAL A 114 7.706 -10.325 -0.189 1.00 0.00 H new ATOM 0 HG21 VAL A 114 4.867 -11.262 0.569 1.00 0.00 H new ATOM 0 HG22 VAL A 114 5.670 -9.859 1.312 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.076 -9.668 0.544 1.00 0.00 H new ATOM 861 N CYS A 115 3.761 -7.943 -1.912 1.00 0.00 N ATOM 862 CA CYS A 115 2.446 -7.322 -2.001 1.00 0.00 C ATOM 863 C CYS A 115 1.423 -8.091 -1.169 1.00 0.00 C ATOM 864 O CYS A 115 1.274 -9.307 -1.292 1.00 0.00 O ATOM 865 CB CYS A 115 1.988 -7.257 -3.460 1.00 0.00 C ATOM 866 SG CYS A 115 0.699 -6.010 -3.779 1.00 0.00 S ATOM 0 H CYS A 115 3.957 -8.621 -2.648 1.00 0.00 H new ATOM 0 HA CYS A 115 2.522 -6.309 -1.605 1.00 0.00 H new ATOM 0 HB2 CYS A 115 2.850 -7.042 -4.091 1.00 0.00 H new ATOM 0 HB3 CYS A 115 1.612 -8.236 -3.756 1.00 0.00 H new ATOM 0 HG CYS A 115 0.938 -5.419 -4.912 1.00 0.00 H new ATOM 871 N PRO A 116 0.701 -7.366 -0.302 1.00 0.00 N ATOM 872 CA PRO A 116 -0.321 -7.958 0.567 1.00 0.00 C ATOM 873 C PRO A 116 -1.545 -8.425 -0.213 1.00 0.00 C ATOM 874 O PRO A 116 -2.569 -8.780 0.372 1.00 0.00 O ATOM 875 CB PRO A 116 -0.693 -6.811 1.509 1.00 0.00 C ATOM 876 CG PRO A 116 -0.368 -5.573 0.747 1.00 0.00 C ATOM 877 CD PRO A 116 0.826 -5.912 -0.103 1.00 0.00 C ATOM 0 HA PRO A 116 0.045 -8.847 1.080 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.749 -6.845 1.776 1.00 0.00 H new ATOM 0 HB3 PRO A 116 -0.127 -6.863 2.439 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -1.211 -5.262 0.130 1.00 0.00 H new ATOM 0 HG3 PRO A 116 -0.145 -4.747 1.422 1.00 0.00 H new ATOM 0 HD2 PRO A 116 0.810 -5.374 -1.051 1.00 0.00 H new ATOM 0 HD3 PRO A 116 1.760 -5.653 0.395 1.00 0.00 H new ATOM 885 N LEU A 117 -1.433 -8.423 -1.537 1.00 0.00 N ATOM 886 CA LEU A 117 -2.532 -8.848 -2.398 1.00 0.00 C ATOM 887 C LEU A 117 -2.065 -9.903 -3.396 1.00 0.00 C ATOM 888 O LEU A 117 -2.598 -11.013 -3.437 1.00 0.00 O ATOM 889 CB LEU A 117 -3.115 -7.647 -3.144 1.00 0.00 C ATOM 890 CG LEU A 117 -4.158 -6.826 -2.385 1.00 0.00 C ATOM 891 CD1 LEU A 117 -4.455 -5.529 -3.120 1.00 0.00 C ATOM 892 CD2 LEU A 117 -5.432 -7.634 -2.188 1.00 0.00 C ATOM 0 H LEU A 117 -0.593 -8.132 -2.037 1.00 0.00 H new ATOM 0 HA LEU A 117 -3.306 -9.287 -1.768 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -2.295 -6.986 -3.424 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.567 -8.004 -4.070 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.753 -6.578 -1.404 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -5.199 -4.958 -2.565 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -3.540 -4.943 -3.208 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.839 -5.754 -4.115 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -6.163 -7.034 -1.646 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.840 -7.913 -3.160 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -5.207 -8.535 -1.617 1.00 0.00 H new ATOM 904 N CYS A 118 -1.065 -9.551 -4.197 1.00 0.00 N ATOM 905 CA CYS A 118 -0.525 -10.468 -5.194 1.00 0.00 C ATOM 906 C CYS A 118 0.816 -11.037 -4.739 1.00 0.00 C ATOM 907 O CYS A 118 1.579 -11.573 -5.541 1.00 0.00 O ATOM 908 CB CYS A 118 -0.358 -9.754 -6.537 1.00 0.00 C ATOM 909 SG CYS A 118 0.874 -8.412 -6.518 1.00 0.00 S ATOM 0 H CYS A 118 -0.612 -8.637 -4.175 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.229 -11.292 -5.313 1.00 0.00 H new ATOM 0 HB2 CYS A 118 -0.071 -10.486 -7.292 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -1.321 -9.344 -6.841 1.00 0.00 H new ATOM 0 HG CYS A 118 0.582 -7.568 -5.573 1.00 0.00 H new ATOM 914 N ASN A 119 1.096 -10.915 -3.445 1.00 0.00 N ATOM 915 CA ASN A 119 2.344 -11.417 -2.882 1.00 0.00 C ATOM 916 C ASN A 119 3.476 -11.323 -3.901 1.00 0.00 C ATOM 917 O ASN A 119 4.164 -12.307 -4.172 1.00 0.00 O ATOM 918 CB ASN A 119 2.175 -12.867 -2.424 1.00 0.00 C ATOM 919 CG ASN A 119 2.017 -13.827 -3.587 1.00 0.00 C ATOM 920 OD1 ASN A 119 0.863 -13.779 -4.241 1.00 0.00 O flip ATOM 921 ND2 ASN A 119 2.924 -14.601 -3.894 1.00 0.00 N flip ATOM 0 H ASN A 119 0.475 -10.473 -2.767 1.00 0.00 H new ATOM 0 HA ASN A 119 2.600 -10.799 -2.021 1.00 0.00 H new ATOM 0 HB2 ASN A 119 3.040 -13.160 -1.830 1.00 0.00 H new ATOM 0 HB3 ASN A 119 1.302 -12.941 -1.775 1.00 0.00 H new ATOM 0 HD21 ASN A 119 3.795 -14.603 -3.362 1.00 0.00 H new ATOM 0 HD22 ASN A 119 2.805 -15.240 -4.680 1.00 0.00 H new ATOM 928 N MET A 120 3.664 -10.133 -4.461 1.00 0.00 N ATOM 929 CA MET A 120 4.714 -9.910 -5.448 1.00 0.00 C ATOM 930 C MET A 120 5.885 -9.151 -4.834 1.00 0.00 C ATOM 931 O MET A 120 5.712 -8.273 -3.988 1.00 0.00 O ATOM 932 CB MET A 120 4.161 -9.135 -6.646 1.00 0.00 C ATOM 933 CG MET A 120 3.455 -10.015 -7.665 1.00 0.00 C ATOM 934 SD MET A 120 3.074 -9.139 -9.194 1.00 0.00 S ATOM 935 CE MET A 120 4.674 -9.152 -9.999 1.00 0.00 C ATOM 0 H MET A 120 3.103 -9.308 -4.248 1.00 0.00 H new ATOM 0 HA MET A 120 5.072 -10.882 -5.787 1.00 0.00 H new ATOM 0 HB2 MET A 120 3.464 -8.377 -6.288 1.00 0.00 H new ATOM 0 HB3 MET A 120 4.980 -8.609 -7.137 1.00 0.00 H new ATOM 0 HG2 MET A 120 4.082 -10.877 -7.891 1.00 0.00 H new ATOM 0 HG3 MET A 120 2.532 -10.398 -7.231 1.00 0.00 H new ATOM 0 HE1 MET A 120 4.892 -8.159 -10.392 1.00 0.00 H new ATOM 0 HE2 MET A 120 5.442 -9.434 -9.278 1.00 0.00 H new ATOM 0 HE3 MET A 120 4.664 -9.872 -10.818 1.00 0.00 H new ATOM 945 N PRO A 121 7.107 -9.494 -5.268 1.00 0.00 N ATOM 946 CA PRO A 121 8.331 -8.856 -4.773 1.00 0.00 C ATOM 947 C PRO A 121 8.463 -7.412 -5.244 1.00 0.00 C ATOM 948 O PRO A 121 8.728 -7.153 -6.418 1.00 0.00 O ATOM 949 CB PRO A 121 9.446 -9.718 -5.371 1.00 0.00 C ATOM 950 CG PRO A 121 8.843 -10.325 -6.591 1.00 0.00 C ATOM 951 CD PRO A 121 7.388 -10.531 -6.274 1.00 0.00 C ATOM 0 HA PRO A 121 8.352 -8.802 -3.685 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.321 -9.117 -5.619 1.00 0.00 H new ATOM 0 HB3 PRO A 121 9.774 -10.484 -4.668 1.00 0.00 H new ATOM 0 HG2 PRO A 121 8.966 -9.671 -7.454 1.00 0.00 H new ATOM 0 HG3 PRO A 121 9.327 -11.270 -6.837 1.00 0.00 H new ATOM 0 HD2 PRO A 121 6.763 -10.412 -7.159 1.00 0.00 H new ATOM 0 HD3 PRO A 121 7.200 -11.531 -5.883 1.00 0.00 H new