USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=12 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 -150:sc= -1.37 USER MOD Set 1.2: A 98 HIS :FLIP no HE2:sc= -3.9 F(o=-9.7!,f=-7.3) USER MOD Set 1.3: A 115 CYS SG : rot 152:sc= 1.11 USER MOD Set 1.4: A 118 CYS SG : rot -55:sc= -3.13 USER MOD Set 2.1: A 78 CYS SG : rot 100:sc= 0.362 USER MOD Set 2.2: A 81 CYS SG : rot -56:sc= -0.976 USER MOD Set 2.3: A 101 HIS : no HE2:sc= -0.0425 K(o=-2.3,f=-3.6) USER MOD Set 2.4: A 104 CYS SG : rot -170:sc= -1.69 USER MOD Single : A 86 LYS NZ :NH3+ -168:sc=-0.00677 (180deg=-0.137) 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= -1.73 F(o=-2.8!,f=-1.7) USER MOD Single : A 120 MET CE :methyl -164:sc=-0.00672 (180deg=-0.208) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -10.141 -1.833 -1.758 1.00 0.00 N ATOM 226 CA LEU A 77 -9.760 -1.336 -0.440 1.00 0.00 C ATOM 227 C LEU A 77 -8.395 -1.877 -0.028 1.00 0.00 C ATOM 228 O LEU A 77 -8.041 -3.011 -0.353 1.00 0.00 O ATOM 229 CB LEU A 77 -10.812 -1.728 0.599 1.00 0.00 C ATOM 230 CG LEU A 77 -12.253 -1.328 0.280 1.00 0.00 C ATOM 231 CD1 LEU A 77 -13.230 -2.135 1.121 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.455 0.163 0.508 1.00 0.00 C ATOM 0 HA LEU A 77 -9.699 -0.249 -0.493 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.777 -2.809 0.732 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.535 -1.281 1.554 1.00 0.00 H new ATOM 0 HG LEU A 77 -12.446 -1.544 -0.771 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -14.250 -1.836 0.880 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -13.103 -3.196 0.908 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -13.038 -1.951 2.178 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -13.486 0.430 0.276 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -12.243 0.404 1.550 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -11.781 0.725 -0.138 1.00 0.00 H new ATOM 244 N CYS A 78 -7.633 -1.060 0.691 1.00 0.00 N ATOM 245 CA CYS A 78 -6.307 -1.456 1.150 1.00 0.00 C ATOM 246 C CYS A 78 -6.343 -2.844 1.783 1.00 0.00 C ATOM 247 O CYS A 78 -7.411 -3.361 2.110 1.00 0.00 O ATOM 248 CB CYS A 78 -5.768 -0.438 2.157 1.00 0.00 C ATOM 249 SG CYS A 78 -4.014 -0.677 2.589 1.00 0.00 S ATOM 0 H CYS A 78 -7.911 -0.119 0.969 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.644 -1.487 0.285 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -5.897 0.564 1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.366 -0.491 3.067 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.283 0.159 1.914 1.00 0.00 H new ATOM 254 N ALA A 79 -5.168 -3.441 1.953 1.00 0.00 N ATOM 255 CA ALA A 79 -5.064 -4.768 2.549 1.00 0.00 C ATOM 256 C ALA A 79 -4.313 -4.717 3.875 1.00 0.00 C ATOM 257 O ALA A 79 -4.620 -5.464 4.803 1.00 0.00 O ATOM 258 CB ALA A 79 -4.377 -5.726 1.587 1.00 0.00 C ATOM 0 H ALA A 79 -4.275 -3.027 1.687 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.073 -5.131 2.747 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.306 -6.713 2.045 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -4.956 -5.794 0.666 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.376 -5.358 1.360 1.00 0.00 H new ATOM 264 N VAL A 80 -3.326 -3.830 3.957 1.00 0.00 N ATOM 265 CA VAL A 80 -2.531 -3.682 5.170 1.00 0.00 C ATOM 266 C VAL A 80 -3.375 -3.140 6.318 1.00 0.00 C ATOM 267 O VAL A 80 -3.323 -3.651 7.437 1.00 0.00 O ATOM 268 CB VAL A 80 -1.330 -2.744 4.943 1.00 0.00 C ATOM 269 CG1 VAL A 80 -0.601 -2.482 6.252 1.00 0.00 C ATOM 270 CG2 VAL A 80 -0.385 -3.331 3.905 1.00 0.00 C ATOM 0 H VAL A 80 -3.058 -3.203 3.198 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.164 -4.675 5.430 1.00 0.00 H new ATOM 0 HB VAL A 80 -1.702 -1.791 4.566 1.00 0.00 H new ATOM 0 HG11 VAL A 80 0.244 -1.818 6.071 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.284 -2.015 6.962 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.240 -3.425 6.662 1.00 0.00 H new ATOM 0 HG21 VAL A 80 0.458 -2.656 3.757 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.019 -4.297 4.251 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -0.916 -3.461 2.962 1.00 0.00 H new ATOM 280 N CYS A 81 -4.153 -2.101 6.033 1.00 0.00 N ATOM 281 CA CYS A 81 -5.010 -1.487 7.041 1.00 0.00 C ATOM 282 C CYS A 81 -6.481 -1.770 6.749 1.00 0.00 C ATOM 283 O CYS A 81 -7.315 -1.779 7.655 1.00 0.00 O ATOM 284 CB CYS A 81 -4.770 0.023 7.094 1.00 0.00 C ATOM 285 SG CYS A 81 -5.457 0.935 5.676 1.00 0.00 S ATOM 0 H CYS A 81 -4.208 -1.666 5.112 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.760 -1.922 8.009 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.206 0.417 8.012 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -3.697 0.208 7.146 1.00 0.00 H new ATOM 0 HG CYS A 81 -4.980 0.443 4.571 1.00 0.00 H new ATOM 290 N LEU A 82 -6.792 -2.000 5.478 1.00 0.00 N ATOM 291 CA LEU A 82 -8.162 -2.283 5.065 1.00 0.00 C ATOM 292 C LEU A 82 -9.056 -1.064 5.272 1.00 0.00 C ATOM 293 O LEU A 82 -10.090 -1.147 5.934 1.00 0.00 O ATOM 294 CB LEU A 82 -8.716 -3.475 5.848 1.00 0.00 C ATOM 295 CG LEU A 82 -7.865 -4.745 5.828 1.00 0.00 C ATOM 296 CD1 LEU A 82 -8.052 -5.533 7.115 1.00 0.00 C ATOM 297 CD2 LEU A 82 -8.214 -5.602 4.620 1.00 0.00 C ATOM 0 H LEU A 82 -6.114 -1.996 4.716 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.152 -2.527 4.003 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -8.854 -3.170 6.885 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -9.703 -3.717 5.453 1.00 0.00 H new ATOM 0 HG LEU A 82 -6.817 -4.456 5.752 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -7.439 -6.433 7.083 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -7.751 -4.919 7.964 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.100 -5.812 7.222 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -7.599 -6.502 4.622 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.266 -5.882 4.665 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -8.027 -5.037 3.707 1.00 0.00 H new ATOM 309 N GLU A 83 -8.651 0.065 4.699 1.00 0.00 N ATOM 310 CA GLU A 83 -9.417 1.300 4.820 1.00 0.00 C ATOM 311 C GLU A 83 -9.529 2.005 3.472 1.00 0.00 C ATOM 312 O GLU A 83 -8.524 2.271 2.813 1.00 0.00 O ATOM 313 CB GLU A 83 -8.764 2.232 5.843 1.00 0.00 C ATOM 314 CG GLU A 83 -8.997 1.813 7.285 1.00 0.00 C ATOM 315 CD GLU A 83 -10.322 2.309 7.830 1.00 0.00 C ATOM 316 OE1 GLU A 83 -11.370 1.973 7.241 1.00 0.00 O ATOM 317 OE2 GLU A 83 -10.309 3.034 8.848 1.00 0.00 O ATOM 0 H GLU A 83 -7.798 0.150 4.147 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.420 1.044 5.160 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -7.691 2.271 5.654 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.150 3.241 5.700 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -8.965 0.726 7.353 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -8.187 2.196 7.906 1.00 0.00 H new ATOM 324 N ASP A 84 -10.759 2.303 3.068 1.00 0.00 N ATOM 325 CA ASP A 84 -11.004 2.977 1.798 1.00 0.00 C ATOM 326 C ASP A 84 -9.970 4.072 1.556 1.00 0.00 C ATOM 327 O ASP A 84 -9.749 4.932 2.409 1.00 0.00 O ATOM 328 CB ASP A 84 -12.412 3.575 1.777 1.00 0.00 C ATOM 329 CG ASP A 84 -12.746 4.316 3.057 1.00 0.00 C ATOM 330 OD1 ASP A 84 -13.253 3.673 4.000 1.00 0.00 O ATOM 331 OD2 ASP A 84 -12.499 5.539 3.115 1.00 0.00 O ATOM 0 H ASP A 84 -11.602 2.089 3.601 1.00 0.00 H new ATOM 0 HA ASP A 84 -10.919 2.239 1.001 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -12.501 4.258 0.932 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -13.140 2.778 1.621 1.00 0.00 H new ATOM 336 N PHE A 85 -9.338 4.034 0.387 1.00 0.00 N ATOM 337 CA PHE A 85 -8.325 5.022 0.034 1.00 0.00 C ATOM 338 C PHE A 85 -8.916 6.429 0.029 1.00 0.00 C ATOM 339 O PHE A 85 -10.084 6.623 -0.306 1.00 0.00 O ATOM 340 CB PHE A 85 -7.729 4.703 -1.339 1.00 0.00 C ATOM 341 CG PHE A 85 -7.022 3.378 -1.392 1.00 0.00 C ATOM 342 CD1 PHE A 85 -7.724 2.214 -1.658 1.00 0.00 C ATOM 343 CD2 PHE A 85 -5.655 3.299 -1.177 1.00 0.00 C ATOM 344 CE1 PHE A 85 -7.075 0.994 -1.706 1.00 0.00 C ATOM 345 CE2 PHE A 85 -5.002 2.082 -1.224 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.713 0.928 -1.490 1.00 0.00 C ATOM 0 H PHE A 85 -9.509 3.330 -0.331 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.536 4.981 0.785 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -8.526 4.711 -2.083 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -7.028 5.491 -1.614 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -8.789 2.260 -1.830 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -5.094 4.198 -0.970 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -7.633 0.093 -1.912 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -3.937 2.033 -1.053 1.00 0.00 H new ATOM 0 HZ PHE A 85 -5.204 -0.024 -1.529 1.00 0.00 H new ATOM 356 N LYS A 86 -8.099 7.408 0.404 1.00 0.00 N ATOM 357 CA LYS A 86 -8.538 8.798 0.444 1.00 0.00 C ATOM 358 C LYS A 86 -7.485 9.718 -0.164 1.00 0.00 C ATOM 359 O LYS A 86 -6.289 9.426 -0.152 1.00 0.00 O ATOM 360 CB LYS A 86 -8.830 9.221 1.885 1.00 0.00 C ATOM 361 CG LYS A 86 -7.585 9.350 2.745 1.00 0.00 C ATOM 362 CD LYS A 86 -7.931 9.748 4.170 1.00 0.00 C ATOM 363 CE LYS A 86 -6.687 9.845 5.040 1.00 0.00 C ATOM 364 NZ LYS A 86 -6.042 8.517 5.236 1.00 0.00 N ATOM 0 H LYS A 86 -7.129 7.264 0.685 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.452 8.882 -0.144 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -9.355 10.176 1.875 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -9.502 8.493 2.340 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -7.046 8.402 2.751 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -6.917 10.094 2.311 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -8.449 10.707 4.165 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -8.618 9.017 4.596 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -5.975 10.530 4.580 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -6.954 10.266 6.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -5.327 8.586 5.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -6.763 7.818 5.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -5.585 8.219 4.351 1.00 0.00 H new ATOM 378 N PRO A 87 -7.936 10.858 -0.707 1.00 0.00 N ATOM 379 CA PRO A 87 -7.048 11.846 -1.328 1.00 0.00 C ATOM 380 C PRO A 87 -6.175 12.564 -0.305 1.00 0.00 C ATOM 381 O PRO A 87 -5.033 12.923 -0.592 1.00 0.00 O ATOM 382 CB PRO A 87 -8.018 12.829 -1.988 1.00 0.00 C ATOM 383 CG PRO A 87 -9.276 12.706 -1.201 1.00 0.00 C ATOM 384 CD PRO A 87 -9.349 11.272 -0.757 1.00 0.00 C ATOM 0 HA PRO A 87 -6.348 11.385 -2.025 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -7.631 13.847 -1.958 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -8.181 12.580 -3.037 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.268 13.380 -0.344 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -10.143 12.971 -1.807 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -9.830 11.177 0.216 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -9.922 10.663 -1.457 1.00 0.00 H new ATOM 392 N ARG A 88 -6.720 12.771 0.890 1.00 0.00 N ATOM 393 CA ARG A 88 -5.990 13.447 1.955 1.00 0.00 C ATOM 394 C ARG A 88 -4.631 12.792 2.185 1.00 0.00 C ATOM 395 O ARG A 88 -3.660 13.461 2.537 1.00 0.00 O ATOM 396 CB ARG A 88 -6.803 13.428 3.251 1.00 0.00 C ATOM 397 CG ARG A 88 -8.121 14.179 3.154 1.00 0.00 C ATOM 398 CD ARG A 88 -8.924 14.063 4.441 1.00 0.00 C ATOM 399 NE ARG A 88 -10.105 14.923 4.428 1.00 0.00 N ATOM 400 CZ ARG A 88 -10.754 15.295 5.526 1.00 0.00 C ATOM 401 NH1 ARG A 88 -10.339 14.886 6.717 1.00 0.00 N ATOM 402 NH2 ARG A 88 -11.820 16.079 5.433 1.00 0.00 N ATOM 0 H ARG A 88 -7.664 12.480 1.144 1.00 0.00 H new ATOM 0 HA ARG A 88 -5.828 14.481 1.650 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -7.004 12.393 3.529 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -6.205 13.863 4.052 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -7.927 15.230 2.938 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -8.705 13.785 2.322 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -9.231 13.027 4.585 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -8.292 14.328 5.288 1.00 0.00 H new ATOM 0 HE ARG A 88 -10.450 15.256 3.528 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -9.519 14.284 6.792 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -10.840 15.174 7.558 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -12.141 16.396 4.518 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -12.318 16.365 6.276 1.00 0.00 H new ATOM 416 N ASP A 89 -4.572 11.480 1.984 1.00 0.00 N ATOM 417 CA ASP A 89 -3.333 10.734 2.169 1.00 0.00 C ATOM 418 C ASP A 89 -2.840 10.163 0.843 1.00 0.00 C ATOM 419 O ASP A 89 -3.599 9.533 0.107 1.00 0.00 O ATOM 420 CB ASP A 89 -3.538 9.605 3.180 1.00 0.00 C ATOM 421 CG ASP A 89 -2.239 8.917 3.551 1.00 0.00 C ATOM 422 OD1 ASP A 89 -1.303 8.933 2.725 1.00 0.00 O ATOM 423 OD2 ASP A 89 -2.159 8.361 4.666 1.00 0.00 O ATOM 0 H ASP A 89 -5.367 10.912 1.693 1.00 0.00 H new ATOM 0 HA ASP A 89 -2.578 11.421 2.552 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -4.003 10.007 4.080 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -4.229 8.871 2.765 1.00 0.00 H new ATOM 428 N GLU A 90 -1.564 10.387 0.545 1.00 0.00 N ATOM 429 CA GLU A 90 -0.971 9.896 -0.694 1.00 0.00 C ATOM 430 C GLU A 90 -1.312 8.425 -0.914 1.00 0.00 C ATOM 431 O GLU A 90 -1.688 7.717 0.021 1.00 0.00 O ATOM 432 CB GLU A 90 0.547 10.081 -0.667 1.00 0.00 C ATOM 433 CG GLU A 90 0.983 11.537 -0.661 1.00 0.00 C ATOM 434 CD GLU A 90 1.106 12.115 -2.057 1.00 0.00 C ATOM 435 OE1 GLU A 90 0.065 12.478 -2.643 1.00 0.00 O ATOM 436 OE2 GLU A 90 2.244 12.204 -2.564 1.00 0.00 O ATOM 0 H GLU A 90 -0.921 10.905 1.144 1.00 0.00 H new ATOM 0 HA GLU A 90 -1.385 10.475 -1.520 1.00 0.00 H new ATOM 0 HB2 GLU A 90 0.949 9.586 0.217 1.00 0.00 H new ATOM 0 HB3 GLU A 90 0.981 9.584 -1.535 1.00 0.00 H new ATOM 0 HG2 GLU A 90 0.264 12.125 -0.090 1.00 0.00 H new ATOM 0 HG3 GLU A 90 1.942 11.623 -0.150 1.00 0.00 H new ATOM 443 N LEU A 91 -1.178 7.972 -2.155 1.00 0.00 N ATOM 444 CA LEU A 91 -1.471 6.586 -2.500 1.00 0.00 C ATOM 445 C LEU A 91 -0.402 6.017 -3.427 1.00 0.00 C ATOM 446 O LEU A 91 -0.297 6.413 -4.587 1.00 0.00 O ATOM 447 CB LEU A 91 -2.845 6.485 -3.164 1.00 0.00 C ATOM 448 CG LEU A 91 -4.003 7.145 -2.415 1.00 0.00 C ATOM 449 CD1 LEU A 91 -5.275 7.098 -3.249 1.00 0.00 C ATOM 450 CD2 LEU A 91 -4.222 6.470 -1.069 1.00 0.00 C ATOM 0 H LEU A 91 -0.868 8.545 -2.940 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.475 6.002 -1.580 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -2.780 6.930 -4.157 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -3.083 5.430 -3.303 1.00 0.00 H new ATOM 0 HG LEU A 91 -3.747 8.190 -2.238 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -6.088 7.572 -2.700 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -5.114 7.628 -4.188 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -5.535 6.060 -3.458 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -5.050 6.953 -0.550 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -4.456 5.417 -1.224 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -3.317 6.556 -0.467 1.00 0.00 H new ATOM 462 N GLY A 92 0.389 5.083 -2.908 1.00 0.00 N ATOM 463 CA GLY A 92 1.438 4.473 -3.703 1.00 0.00 C ATOM 464 C GLY A 92 0.952 3.261 -4.473 1.00 0.00 C ATOM 465 O GLY A 92 0.729 2.198 -3.892 1.00 0.00 O ATOM 0 H GLY A 92 0.322 4.738 -1.951 1.00 0.00 H new ATOM 0 HA2 GLY A 92 1.834 5.209 -4.403 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.260 4.179 -3.050 1.00 0.00 H new ATOM 469 N ILE A 93 0.786 3.420 -5.781 1.00 0.00 N ATOM 470 CA ILE A 93 0.323 2.329 -6.630 1.00 0.00 C ATOM 471 C ILE A 93 1.493 1.498 -7.144 1.00 0.00 C ATOM 472 O ILE A 93 2.399 2.018 -7.796 1.00 0.00 O ATOM 473 CB ILE A 93 -0.486 2.855 -7.831 1.00 0.00 C ATOM 474 CG1 ILE A 93 -1.723 3.614 -7.348 1.00 0.00 C ATOM 475 CG2 ILE A 93 -0.886 1.706 -8.744 1.00 0.00 C ATOM 476 CD1 ILE A 93 -2.320 4.527 -8.396 1.00 0.00 C ATOM 0 H ILE A 93 0.965 4.293 -6.276 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.322 1.702 -6.015 1.00 0.00 H new ATOM 0 HB ILE A 93 0.140 3.543 -8.398 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -2.479 2.896 -7.031 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -1.457 4.205 -6.472 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -1.457 2.094 -9.588 1.00 0.00 H new ATOM 0 HG22 ILE A 93 0.009 1.205 -9.111 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -1.498 0.995 -8.188 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -3.193 5.032 -7.984 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -1.580 5.269 -8.697 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -2.618 3.939 -9.264 1.00 0.00 H new ATOM 488 N CYS A 94 1.466 0.203 -6.849 1.00 0.00 N ATOM 489 CA CYS A 94 2.524 -0.702 -7.282 1.00 0.00 C ATOM 490 C CYS A 94 2.355 -1.072 -8.752 1.00 0.00 C ATOM 491 O CYS A 94 1.283 -0.919 -9.337 1.00 0.00 O ATOM 492 CB CYS A 94 2.526 -1.967 -6.422 1.00 0.00 C ATOM 493 SG CYS A 94 3.580 -1.863 -4.957 1.00 0.00 S ATOM 0 H CYS A 94 0.723 -0.244 -6.312 1.00 0.00 H new ATOM 0 HA CYS A 94 3.478 -0.189 -7.162 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.505 -2.181 -6.107 1.00 0.00 H new ATOM 0 HB3 CYS A 94 2.854 -2.808 -7.033 1.00 0.00 H new ATOM 0 HG CYS A 94 3.513 -2.979 -4.294 1.00 0.00 H new ATOM 499 N PRO A 95 3.439 -1.570 -9.366 1.00 0.00 N ATOM 500 CA PRO A 95 3.436 -1.971 -10.776 1.00 0.00 C ATOM 501 C PRO A 95 2.602 -3.224 -11.021 1.00 0.00 C ATOM 502 O PRO A 95 2.542 -3.734 -12.140 1.00 0.00 O ATOM 503 CB PRO A 95 4.913 -2.247 -11.069 1.00 0.00 C ATOM 504 CG PRO A 95 5.503 -2.594 -9.746 1.00 0.00 C ATOM 505 CD PRO A 95 4.750 -1.780 -8.730 1.00 0.00 C ATOM 0 HA PRO A 95 2.995 -1.207 -11.416 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.029 -3.064 -11.781 1.00 0.00 H new ATOM 0 HB3 PRO A 95 5.400 -1.374 -11.503 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.404 -3.660 -9.542 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.568 -2.362 -9.721 1.00 0.00 H new ATOM 0 HD2 PRO A 95 4.656 -2.308 -7.781 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.251 -0.835 -8.521 1.00 0.00 H new ATOM 513 N CYS A 96 1.957 -3.715 -9.967 1.00 0.00 N ATOM 514 CA CYS A 96 1.125 -4.908 -10.068 1.00 0.00 C ATOM 515 C CYS A 96 -0.355 -4.546 -9.994 1.00 0.00 C ATOM 516 O CYS A 96 -1.158 -5.283 -9.420 1.00 0.00 O ATOM 517 CB CYS A 96 1.477 -5.895 -8.953 1.00 0.00 C ATOM 518 SG CYS A 96 1.499 -5.158 -7.287 1.00 0.00 S ATOM 0 H CYS A 96 1.995 -3.305 -9.034 1.00 0.00 H new ATOM 0 HA CYS A 96 1.318 -5.376 -11.033 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.758 -6.714 -8.967 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.456 -6.327 -9.160 1.00 0.00 H new ATOM 0 HG CYS A 96 2.358 -5.790 -6.544 1.00 0.00 H new ATOM 523 N LYS A 97 -0.710 -3.408 -10.579 1.00 0.00 N ATOM 524 CA LYS A 97 -2.094 -2.947 -10.583 1.00 0.00 C ATOM 525 C LYS A 97 -2.673 -2.955 -9.171 1.00 0.00 C ATOM 526 O LYS A 97 -3.856 -3.236 -8.977 1.00 0.00 O ATOM 527 CB LYS A 97 -2.944 -3.830 -11.499 1.00 0.00 C ATOM 528 CG LYS A 97 -2.497 -3.808 -12.950 1.00 0.00 C ATOM 529 CD LYS A 97 -2.780 -2.465 -13.601 1.00 0.00 C ATOM 530 CE LYS A 97 -4.205 -2.390 -14.129 1.00 0.00 C ATOM 531 NZ LYS A 97 -4.391 -1.246 -15.064 1.00 0.00 N ATOM 0 H LYS A 97 -0.058 -2.786 -11.057 1.00 0.00 H new ATOM 0 HA LYS A 97 -2.110 -1.924 -10.958 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -2.911 -4.856 -11.133 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.983 -3.504 -11.442 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -1.430 -4.023 -13.006 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -3.010 -4.596 -13.502 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -2.617 -1.667 -12.877 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -2.079 -2.301 -14.419 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -4.452 -3.320 -14.640 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -4.897 -2.292 -13.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -5.375 -1.230 -15.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -4.180 -0.356 -14.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -3.749 -1.352 -15.875 1.00 0.00 H new ATOM 545 N HIS A 98 -1.833 -2.642 -8.190 1.00 0.00 N ATOM 546 CA HIS A 98 -2.262 -2.611 -6.796 1.00 0.00 C ATOM 547 C HIS A 98 -1.980 -1.248 -6.171 1.00 0.00 C ATOM 548 O HIS A 98 -1.019 -0.573 -6.538 1.00 0.00 O ATOM 549 CB HIS A 98 -1.556 -3.707 -5.998 1.00 0.00 C ATOM 550 CG HIS A 98 -2.287 -5.015 -6.000 1.00 0.00 C ATOM 551 ND1 HIS A 98 -3.612 -5.288 -5.981 1.00 0.00 N flip ATOM 552 CD2 HIS A 98 -1.646 -6.235 -6.021 1.00 0.00 C flip ATOM 553 CE1 HIS A 98 -3.746 -6.654 -5.992 1.00 0.00 C flip ATOM 554 NE2 HIS A 98 -2.545 -7.203 -6.017 1.00 0.00 N flip ATOM 0 H HIS A 98 -0.851 -2.406 -8.334 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.337 -2.788 -6.769 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.557 -3.858 -6.408 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.431 -3.372 -4.968 1.00 0.00 H new ATOM 0 HD1 HIS A 98 -4.370 -4.606 -5.962 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -0.576 -6.377 -6.038 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -4.682 -7.193 -5.982 1.00 0.00 H new ATOM 562 N ALA A 99 -2.826 -0.849 -5.227 1.00 0.00 N ATOM 563 CA ALA A 99 -2.666 0.432 -4.550 1.00 0.00 C ATOM 564 C ALA A 99 -2.587 0.249 -3.038 1.00 0.00 C ATOM 565 O ALA A 99 -3.248 -0.623 -2.473 1.00 0.00 O ATOM 566 CB ALA A 99 -3.812 1.365 -4.911 1.00 0.00 C ATOM 0 H ALA A 99 -3.629 -1.394 -4.914 1.00 0.00 H new ATOM 0 HA ALA A 99 -1.729 0.877 -4.885 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -3.680 2.318 -4.399 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -3.821 1.530 -5.988 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -4.757 0.916 -4.605 1.00 0.00 H new ATOM 572 N PHE A 100 -1.773 1.074 -2.389 1.00 0.00 N ATOM 573 CA PHE A 100 -1.606 1.002 -0.942 1.00 0.00 C ATOM 574 C PHE A 100 -1.263 2.372 -0.365 1.00 0.00 C ATOM 575 O PHE A 100 -0.848 3.278 -1.090 1.00 0.00 O ATOM 576 CB PHE A 100 -0.509 -0.004 -0.584 1.00 0.00 C ATOM 577 CG PHE A 100 -0.706 -1.354 -1.212 1.00 0.00 C ATOM 578 CD1 PHE A 100 -1.520 -2.300 -0.611 1.00 0.00 C ATOM 579 CD2 PHE A 100 -0.076 -1.677 -2.403 1.00 0.00 C ATOM 580 CE1 PHE A 100 -1.704 -3.543 -1.186 1.00 0.00 C ATOM 581 CE2 PHE A 100 -0.256 -2.919 -2.983 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.070 -3.853 -2.373 1.00 0.00 C ATOM 0 H PHE A 100 -1.218 1.800 -2.842 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.550 0.671 -0.508 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.456 0.396 -0.896 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.471 -0.118 0.499 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -2.017 -2.063 0.318 1.00 0.00 H new ATOM 0 HD2 PHE A 100 0.563 -0.951 -2.884 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -2.343 -4.271 -0.708 1.00 0.00 H new ATOM 0 HE2 PHE A 100 0.240 -3.159 -3.912 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.211 -4.824 -2.824 1.00 0.00 H new ATOM 592 N HIS A 101 -1.439 2.517 0.944 1.00 0.00 N ATOM 593 CA HIS A 101 -1.149 3.777 1.620 1.00 0.00 C ATOM 594 C HIS A 101 0.355 3.961 1.804 1.00 0.00 C ATOM 595 O HIS A 101 1.063 3.027 2.180 1.00 0.00 O ATOM 596 CB HIS A 101 -1.850 3.825 2.978 1.00 0.00 C ATOM 597 CG HIS A 101 -3.342 3.910 2.880 1.00 0.00 C ATOM 598 ND1 HIS A 101 -4.168 2.812 3.004 1.00 0.00 N ATOM 599 CD2 HIS A 101 -4.156 4.970 2.670 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.426 3.194 2.872 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.446 4.499 2.669 1.00 0.00 N ATOM 0 H HIS A 101 -1.781 1.778 1.558 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.524 4.589 0.997 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.582 2.935 3.548 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.481 4.685 3.538 1.00 0.00 H new ATOM 0 HD1 HIS A 101 -3.856 1.855 3.171 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.849 5.996 2.529 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.291 2.549 2.922 1.00 0.00 H new ATOM 609 N ARG A 102 0.835 5.171 1.534 1.00 0.00 N ATOM 610 CA ARG A 102 2.254 5.476 1.668 1.00 0.00 C ATOM 611 C ARG A 102 2.806 4.933 2.983 1.00 0.00 C ATOM 612 O ARG A 102 3.967 4.533 3.063 1.00 0.00 O ATOM 613 CB ARG A 102 2.481 6.987 1.592 1.00 0.00 C ATOM 614 CG ARG A 102 2.702 7.500 0.178 1.00 0.00 C ATOM 615 CD ARG A 102 3.614 8.717 0.163 1.00 0.00 C ATOM 616 NE ARG A 102 3.731 9.296 -1.173 1.00 0.00 N ATOM 617 CZ ARG A 102 4.775 10.013 -1.574 1.00 0.00 C ATOM 618 NH1 ARG A 102 5.787 10.237 -0.747 1.00 0.00 N ATOM 619 NH2 ARG A 102 4.809 10.507 -2.805 1.00 0.00 N ATOM 0 H ARG A 102 0.262 5.955 1.221 1.00 0.00 H new ATOM 0 HA ARG A 102 2.783 4.994 0.846 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.620 7.497 2.024 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.345 7.247 2.203 1.00 0.00 H new ATOM 0 HG2 ARG A 102 3.138 6.710 -0.433 1.00 0.00 H new ATOM 0 HG3 ARG A 102 1.743 7.757 -0.271 1.00 0.00 H new ATOM 0 HD2 ARG A 102 3.227 9.468 0.851 1.00 0.00 H new ATOM 0 HD3 ARG A 102 4.603 8.434 0.523 1.00 0.00 H new ATOM 0 HE ARG A 102 2.970 9.141 -1.834 1.00 0.00 H new ATOM 0 HH11 ARG A 102 5.765 9.858 0.200 1.00 0.00 H new ATOM 0 HH12 ARG A 102 6.587 10.788 -1.058 1.00 0.00 H new ATOM 0 HH21 ARG A 102 4.033 10.336 -3.445 1.00 0.00 H new ATOM 0 HH22 ARG A 102 5.611 11.057 -3.112 1.00 0.00 H new ATOM 633 N LYS A 103 1.966 4.923 4.012 1.00 0.00 N ATOM 634 CA LYS A 103 2.367 4.429 5.324 1.00 0.00 C ATOM 635 C LYS A 103 2.225 2.913 5.401 1.00 0.00 C ATOM 636 O LYS A 103 3.035 2.234 6.033 1.00 0.00 O ATOM 637 CB LYS A 103 1.526 5.088 6.419 1.00 0.00 C ATOM 638 CG LYS A 103 0.039 4.800 6.299 1.00 0.00 C ATOM 639 CD LYS A 103 -0.672 4.978 7.630 1.00 0.00 C ATOM 640 CE LYS A 103 -1.105 6.420 7.843 1.00 0.00 C ATOM 641 NZ LYS A 103 -1.715 6.624 9.186 1.00 0.00 N ATOM 0 H LYS A 103 1.002 5.252 3.963 1.00 0.00 H new ATOM 0 HA LYS A 103 3.415 4.686 5.477 1.00 0.00 H new ATOM 0 HB2 LYS A 103 1.877 4.744 7.392 1.00 0.00 H new ATOM 0 HB3 LYS A 103 1.683 6.166 6.387 1.00 0.00 H new ATOM 0 HG2 LYS A 103 -0.403 5.466 5.557 1.00 0.00 H new ATOM 0 HG3 LYS A 103 -0.108 3.781 5.940 1.00 0.00 H new ATOM 0 HD2 LYS A 103 -1.545 4.326 7.667 1.00 0.00 H new ATOM 0 HD3 LYS A 103 -0.011 4.672 8.441 1.00 0.00 H new ATOM 0 HE2 LYS A 103 -0.243 7.078 7.732 1.00 0.00 H new ATOM 0 HE3 LYS A 103 -1.822 6.701 7.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 -1.997 7.620 9.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 -2.552 6.015 9.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 -1.022 6.380 9.923 1.00 0.00 H new ATOM 655 N CYS A 104 1.191 2.386 4.753 1.00 0.00 N ATOM 656 CA CYS A 104 0.942 0.950 4.747 1.00 0.00 C ATOM 657 C CYS A 104 2.052 0.209 4.006 1.00 0.00 C ATOM 658 O CYS A 104 2.664 -0.715 4.545 1.00 0.00 O ATOM 659 CB CYS A 104 -0.410 0.648 4.097 1.00 0.00 C ATOM 660 SG CYS A 104 -1.840 0.939 5.187 1.00 0.00 S ATOM 0 H CYS A 104 0.511 2.933 4.225 1.00 0.00 H new ATOM 0 HA CYS A 104 0.925 0.605 5.781 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.517 1.263 3.203 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.420 -0.392 3.772 1.00 0.00 H new ATOM 0 HG CYS A 104 -2.915 0.469 4.627 1.00 0.00 H new ATOM 665 N LEU A 105 2.306 0.620 2.769 1.00 0.00 N ATOM 666 CA LEU A 105 3.342 -0.004 1.953 1.00 0.00 C ATOM 667 C LEU A 105 4.678 -0.021 2.689 1.00 0.00 C ATOM 668 O LEU A 105 5.184 -1.083 3.052 1.00 0.00 O ATOM 669 CB LEU A 105 3.489 0.739 0.624 1.00 0.00 C ATOM 670 CG LEU A 105 4.165 -0.037 -0.507 1.00 0.00 C ATOM 671 CD1 LEU A 105 3.295 -1.203 -0.950 1.00 0.00 C ATOM 672 CD2 LEU A 105 4.464 0.884 -1.681 1.00 0.00 C ATOM 0 H LEU A 105 1.809 1.383 2.309 1.00 0.00 H new ATOM 0 HA LEU A 105 3.043 -1.034 1.756 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.497 1.041 0.288 1.00 0.00 H new ATOM 0 HB3 LEU A 105 4.057 1.652 0.802 1.00 0.00 H new ATOM 0 HG LEU A 105 5.108 -0.436 -0.134 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.793 -1.743 -1.755 1.00 0.00 H new ATOM 0 HD12 LEU A 105 3.132 -1.876 -0.108 1.00 0.00 H new ATOM 0 HD13 LEU A 105 2.335 -0.827 -1.304 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.945 0.315 -2.477 1.00 0.00 H new ATOM 0 HD22 LEU A 105 3.534 1.313 -2.053 1.00 0.00 H new ATOM 0 HD23 LEU A 105 5.128 1.685 -1.355 1.00 0.00 H new ATOM 684 N ILE A 106 5.242 1.162 2.908 1.00 0.00 N ATOM 685 CA ILE A 106 6.517 1.282 3.604 1.00 0.00 C ATOM 686 C ILE A 106 6.577 0.349 4.809 1.00 0.00 C ATOM 687 O ILE A 106 7.482 -0.477 4.924 1.00 0.00 O ATOM 688 CB ILE A 106 6.767 2.727 4.075 1.00 0.00 C ATOM 689 CG1 ILE A 106 6.885 3.666 2.872 1.00 0.00 C ATOM 690 CG2 ILE A 106 8.022 2.795 4.932 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.931 5.130 3.251 1.00 0.00 C ATOM 0 H ILE A 106 4.836 2.050 2.614 1.00 0.00 H new ATOM 0 HA ILE A 106 7.293 1.001 2.892 1.00 0.00 H new ATOM 0 HB ILE A 106 5.919 3.048 4.680 1.00 0.00 H new ATOM 0 HG12 ILE A 106 7.786 3.415 2.313 1.00 0.00 H new ATOM 0 HG13 ILE A 106 6.039 3.498 2.206 1.00 0.00 H new ATOM 0 HG21 ILE A 106 8.185 3.822 5.257 1.00 0.00 H new ATOM 0 HG22 ILE A 106 7.902 2.153 5.805 1.00 0.00 H new ATOM 0 HG23 ILE A 106 8.879 2.458 4.349 1.00 0.00 H new ATOM 0 HD11 ILE A 106 7.015 5.737 2.349 1.00 0.00 H new ATOM 0 HD12 ILE A 106 6.019 5.397 3.784 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.793 5.313 3.893 1.00 0.00 H new ATOM 703 N LYS A 107 5.605 0.486 5.704 1.00 0.00 N ATOM 704 CA LYS A 107 5.543 -0.347 6.900 1.00 0.00 C ATOM 705 C LYS A 107 5.495 -1.826 6.531 1.00 0.00 C ATOM 706 O LYS A 107 6.122 -2.659 7.186 1.00 0.00 O ATOM 707 CB LYS A 107 4.317 0.021 7.739 1.00 0.00 C ATOM 708 CG LYS A 107 4.282 -0.661 9.096 1.00 0.00 C ATOM 709 CD LYS A 107 3.334 0.046 10.050 1.00 0.00 C ATOM 710 CE LYS A 107 3.013 -0.820 11.259 1.00 0.00 C ATOM 711 NZ LYS A 107 4.082 -0.748 12.293 1.00 0.00 N ATOM 0 H LYS A 107 4.849 1.166 5.624 1.00 0.00 H new ATOM 0 HA LYS A 107 6.444 -0.166 7.486 1.00 0.00 H new ATOM 0 HB2 LYS A 107 4.297 1.101 7.884 1.00 0.00 H new ATOM 0 HB3 LYS A 107 3.416 -0.243 7.186 1.00 0.00 H new ATOM 0 HG2 LYS A 107 3.971 -1.699 8.975 1.00 0.00 H new ATOM 0 HG3 LYS A 107 5.285 -0.676 9.523 1.00 0.00 H new ATOM 0 HD2 LYS A 107 3.781 0.984 10.381 1.00 0.00 H new ATOM 0 HD3 LYS A 107 2.412 0.299 9.527 1.00 0.00 H new ATOM 0 HE2 LYS A 107 2.066 -0.500 11.693 1.00 0.00 H new ATOM 0 HE3 LYS A 107 2.885 -1.855 10.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 3.826 -1.352 13.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 4.981 -1.077 11.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 4.187 0.235 12.616 1.00 0.00 H new ATOM 725 N TRP A 108 4.749 -2.145 5.479 1.00 0.00 N ATOM 726 CA TRP A 108 4.622 -3.524 5.023 1.00 0.00 C ATOM 727 C TRP A 108 5.957 -4.055 4.513 1.00 0.00 C ATOM 728 O TRP A 108 6.304 -5.214 4.741 1.00 0.00 O ATOM 729 CB TRP A 108 3.565 -3.623 3.922 1.00 0.00 C ATOM 730 CG TRP A 108 3.326 -5.026 3.452 1.00 0.00 C ATOM 731 CD1 TRP A 108 3.736 -5.576 2.270 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.621 -6.056 4.152 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.328 -6.885 2.195 1.00 0.00 N ATOM 734 CE2 TRP A 108 2.643 -7.205 3.337 1.00 0.00 C ATOM 735 CE3 TRP A 108 1.975 -6.121 5.389 1.00 0.00 C ATOM 736 CZ2 TRP A 108 2.042 -8.401 3.720 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.379 -7.309 5.768 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.416 -8.436 4.937 1.00 0.00 C ATOM 0 H TRP A 108 4.223 -1.468 4.926 1.00 0.00 H new ATOM 0 HA TRP A 108 4.311 -4.134 5.871 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.627 -3.206 4.290 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.875 -3.011 3.075 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.298 -5.058 1.507 1.00 0.00 H new ATOM 0 HE1 TRP A 108 3.506 -7.517 1.415 1.00 0.00 H new ATOM 0 HE3 TRP A 108 1.942 -5.258 6.038 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 2.069 -9.270 3.080 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 0.876 -7.369 6.722 1.00 0.00 H new ATOM 0 HH2 TRP A 108 0.942 -9.350 5.263 1.00 0.00 H new ATOM 749 N LEU A 109 6.703 -3.200 3.821 1.00 0.00 N ATOM 750 CA LEU A 109 8.001 -3.583 3.278 1.00 0.00 C ATOM 751 C LEU A 109 8.957 -3.996 4.393 1.00 0.00 C ATOM 752 O LEU A 109 9.861 -4.803 4.181 1.00 0.00 O ATOM 753 CB LEU A 109 8.603 -2.427 2.478 1.00 0.00 C ATOM 754 CG LEU A 109 7.825 -1.996 1.233 1.00 0.00 C ATOM 755 CD1 LEU A 109 8.238 -0.597 0.803 1.00 0.00 C ATOM 756 CD2 LEU A 109 8.041 -2.990 0.100 1.00 0.00 C ATOM 0 H LEU A 109 6.431 -2.237 3.623 1.00 0.00 H new ATOM 0 HA LEU A 109 7.853 -4.436 2.616 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.699 -1.565 3.139 1.00 0.00 H new ATOM 0 HB3 LEU A 109 9.611 -2.708 2.173 1.00 0.00 H new ATOM 0 HG LEU A 109 6.763 -1.979 1.479 1.00 0.00 H new ATOM 0 HD11 LEU A 109 7.674 -0.308 -0.084 1.00 0.00 H new ATOM 0 HD12 LEU A 109 8.032 0.107 1.609 1.00 0.00 H new ATOM 0 HD13 LEU A 109 9.304 -0.586 0.575 1.00 0.00 H new ATOM 0 HD21 LEU A 109 7.481 -2.668 -0.778 1.00 0.00 H new ATOM 0 HD22 LEU A 109 9.102 -3.038 -0.144 1.00 0.00 H new ATOM 0 HD23 LEU A 109 7.695 -3.976 0.410 1.00 0.00 H new ATOM 768 N GLU A 110 8.749 -3.438 5.581 1.00 0.00 N ATOM 769 CA GLU A 110 9.592 -3.750 6.730 1.00 0.00 C ATOM 770 C GLU A 110 9.494 -5.229 7.091 1.00 0.00 C ATOM 771 O GLU A 110 10.482 -5.960 7.034 1.00 0.00 O ATOM 772 CB GLU A 110 9.191 -2.892 7.932 1.00 0.00 C ATOM 773 CG GLU A 110 9.447 -1.408 7.733 1.00 0.00 C ATOM 774 CD GLU A 110 10.920 -1.055 7.799 1.00 0.00 C ATOM 775 OE1 GLU A 110 11.688 -1.828 8.410 1.00 0.00 O ATOM 776 OE2 GLU A 110 11.305 -0.008 7.239 1.00 0.00 O ATOM 0 H GLU A 110 8.005 -2.768 5.773 1.00 0.00 H new ATOM 0 HA GLU A 110 10.625 -3.527 6.462 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.132 -3.045 8.139 1.00 0.00 H new ATOM 0 HB3 GLU A 110 9.740 -3.232 8.810 1.00 0.00 H new ATOM 0 HG2 GLU A 110 9.047 -1.101 6.767 1.00 0.00 H new ATOM 0 HG3 GLU A 110 8.908 -0.845 8.495 1.00 0.00 H new ATOM 783 N VAL A 111 8.294 -5.663 7.463 1.00 0.00 N ATOM 784 CA VAL A 111 8.065 -7.055 7.833 1.00 0.00 C ATOM 785 C VAL A 111 8.153 -7.969 6.616 1.00 0.00 C ATOM 786 O VAL A 111 8.789 -9.022 6.662 1.00 0.00 O ATOM 787 CB VAL A 111 6.689 -7.239 8.501 1.00 0.00 C ATOM 788 CG1 VAL A 111 5.576 -6.800 7.561 1.00 0.00 C ATOM 789 CG2 VAL A 111 6.496 -8.685 8.930 1.00 0.00 C ATOM 0 H VAL A 111 7.465 -5.071 7.516 1.00 0.00 H new ATOM 0 HA VAL A 111 8.845 -7.326 8.544 1.00 0.00 H new ATOM 0 HB VAL A 111 6.649 -6.611 9.391 1.00 0.00 H new ATOM 0 HG11 VAL A 111 4.612 -6.937 8.050 1.00 0.00 H new ATOM 0 HG12 VAL A 111 5.708 -5.748 7.307 1.00 0.00 H new ATOM 0 HG13 VAL A 111 5.610 -7.400 6.651 1.00 0.00 H new ATOM 0 HG21 VAL A 111 5.519 -8.798 9.400 1.00 0.00 H new ATOM 0 HG22 VAL A 111 6.556 -9.335 8.057 1.00 0.00 H new ATOM 0 HG23 VAL A 111 7.275 -8.961 9.641 1.00 0.00 H new ATOM 799 N ARG A 112 7.511 -7.558 5.527 1.00 0.00 N ATOM 800 CA ARG A 112 7.517 -8.341 4.297 1.00 0.00 C ATOM 801 C ARG A 112 7.743 -7.444 3.083 1.00 0.00 C ATOM 802 O ARG A 112 6.960 -6.533 2.815 1.00 0.00 O ATOM 803 CB ARG A 112 6.197 -9.100 4.144 1.00 0.00 C ATOM 804 CG ARG A 112 6.101 -10.337 5.021 1.00 0.00 C ATOM 805 CD ARG A 112 4.769 -11.047 4.840 1.00 0.00 C ATOM 806 NE ARG A 112 3.736 -10.504 5.718 1.00 0.00 N ATOM 807 CZ ARG A 112 3.536 -10.919 6.963 1.00 0.00 C ATOM 808 NH1 ARG A 112 4.296 -11.878 7.475 1.00 0.00 N ATOM 809 NH2 ARG A 112 2.576 -10.376 7.700 1.00 0.00 N ATOM 0 H ARG A 112 6.981 -6.688 5.471 1.00 0.00 H new ATOM 0 HA ARG A 112 8.336 -9.058 4.356 1.00 0.00 H new ATOM 0 HB2 ARG A 112 5.372 -8.429 4.385 1.00 0.00 H new ATOM 0 HB3 ARG A 112 6.075 -9.394 3.101 1.00 0.00 H new ATOM 0 HG2 ARG A 112 6.915 -11.020 4.778 1.00 0.00 H new ATOM 0 HG3 ARG A 112 6.224 -10.054 6.066 1.00 0.00 H new ATOM 0 HD2 ARG A 112 4.448 -10.956 3.802 1.00 0.00 H new ATOM 0 HD3 ARG A 112 4.895 -12.111 5.043 1.00 0.00 H new ATOM 0 HE ARG A 112 3.135 -9.765 5.354 1.00 0.00 H new ATOM 0 HH11 ARG A 112 5.036 -12.298 6.912 1.00 0.00 H new ATOM 0 HH12 ARG A 112 4.141 -12.196 8.432 1.00 0.00 H new ATOM 0 HH21 ARG A 112 1.990 -9.638 7.310 1.00 0.00 H new ATOM 0 HH22 ARG A 112 2.424 -10.697 8.656 1.00 0.00 H new ATOM 823 N LYS A 113 8.821 -7.708 2.351 1.00 0.00 N ATOM 824 CA LYS A 113 9.151 -6.926 1.166 1.00 0.00 C ATOM 825 C LYS A 113 8.378 -7.428 -0.050 1.00 0.00 C ATOM 826 O LYS A 113 8.890 -7.421 -1.169 1.00 0.00 O ATOM 827 CB LYS A 113 10.655 -6.992 0.890 1.00 0.00 C ATOM 828 CG LYS A 113 11.114 -8.329 0.333 1.00 0.00 C ATOM 829 CD LYS A 113 11.575 -9.264 1.438 1.00 0.00 C ATOM 830 CE LYS A 113 12.372 -10.434 0.882 1.00 0.00 C ATOM 831 NZ LYS A 113 13.076 -11.187 1.957 1.00 0.00 N ATOM 0 H LYS A 113 9.481 -8.458 2.558 1.00 0.00 H new ATOM 0 HA LYS A 113 8.866 -5.891 1.353 1.00 0.00 H new ATOM 0 HB2 LYS A 113 10.921 -6.204 0.186 1.00 0.00 H new ATOM 0 HB3 LYS A 113 11.195 -6.789 1.815 1.00 0.00 H new ATOM 0 HG2 LYS A 113 10.298 -8.793 -0.221 1.00 0.00 H new ATOM 0 HG3 LYS A 113 11.929 -8.170 -0.374 1.00 0.00 H new ATOM 0 HD2 LYS A 113 12.187 -8.712 2.151 1.00 0.00 H new ATOM 0 HD3 LYS A 113 10.709 -9.639 1.984 1.00 0.00 H new ATOM 0 HE2 LYS A 113 11.703 -11.107 0.346 1.00 0.00 H new ATOM 0 HE3 LYS A 113 13.101 -10.066 0.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 13.608 -11.976 1.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 13.733 -10.552 2.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 12.379 -11.560 2.633 1.00 0.00 H new ATOM 845 N VAL A 114 7.143 -7.863 0.178 1.00 0.00 N ATOM 846 CA VAL A 114 6.299 -8.366 -0.899 1.00 0.00 C ATOM 847 C VAL A 114 4.924 -7.707 -0.873 1.00 0.00 C ATOM 848 O VAL A 114 4.602 -6.952 0.046 1.00 0.00 O ATOM 849 CB VAL A 114 6.125 -9.893 -0.809 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.460 -10.595 -1.010 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.505 -10.282 0.524 1.00 0.00 C ATOM 0 H VAL A 114 6.705 -7.877 1.099 1.00 0.00 H new ATOM 0 HA VAL A 114 6.800 -8.119 -1.835 1.00 0.00 H new ATOM 0 HB VAL A 114 5.450 -10.211 -1.604 1.00 0.00 H new ATOM 0 HG11 VAL A 114 7.318 -11.674 -0.943 1.00 0.00 H new ATOM 0 HG12 VAL A 114 7.860 -10.342 -1.992 1.00 0.00 H new ATOM 0 HG13 VAL A 114 8.160 -10.273 -0.239 1.00 0.00 H new ATOM 0 HG21 VAL A 114 5.390 -11.365 0.569 1.00 0.00 H new ATOM 0 HG22 VAL A 114 6.152 -9.952 1.336 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.528 -9.809 0.623 1.00 0.00 H new ATOM 861 N CYS A 115 4.115 -7.997 -1.886 1.00 0.00 N ATOM 862 CA CYS A 115 2.774 -7.434 -1.981 1.00 0.00 C ATOM 863 C CYS A 115 1.790 -8.225 -1.124 1.00 0.00 C ATOM 864 O CYS A 115 1.659 -9.443 -1.249 1.00 0.00 O ATOM 865 CB CYS A 115 2.305 -7.422 -3.437 1.00 0.00 C ATOM 866 SG CYS A 115 1.059 -6.145 -3.807 1.00 0.00 S ATOM 0 H CYS A 115 4.365 -8.620 -2.654 1.00 0.00 H new ATOM 0 HA CYS A 115 2.810 -6.410 -1.610 1.00 0.00 H new ATOM 0 HB2 CYS A 115 3.169 -7.270 -4.084 1.00 0.00 H new ATOM 0 HB3 CYS A 115 1.891 -8.400 -3.682 1.00 0.00 H new ATOM 0 HG CYS A 115 1.155 -5.793 -5.055 1.00 0.00 H new ATOM 871 N PRO A 116 1.081 -7.517 -0.232 1.00 0.00 N ATOM 872 CA PRO A 116 0.095 -8.132 0.662 1.00 0.00 C ATOM 873 C PRO A 116 -1.142 -8.617 -0.084 1.00 0.00 C ATOM 874 O PRO A 116 -2.137 -9.007 0.529 1.00 0.00 O ATOM 875 CB PRO A 116 -0.270 -6.997 1.622 1.00 0.00 C ATOM 876 CG PRO A 116 0.012 -5.750 0.857 1.00 0.00 C ATOM 877 CD PRO A 116 1.185 -6.063 -0.029 1.00 0.00 C ATOM 0 HA PRO A 116 0.492 -9.018 1.158 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.317 -7.051 1.919 1.00 0.00 H new ATOM 0 HB3 PRO A 116 0.323 -7.044 2.535 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -0.854 -5.450 0.266 1.00 0.00 H new ATOM 0 HG3 PRO A 116 0.241 -4.923 1.529 1.00 0.00 H new ATOM 0 HD2 PRO A 116 1.131 -5.521 -0.973 1.00 0.00 H new ATOM 0 HD3 PRO A 116 2.129 -5.790 0.443 1.00 0.00 H new ATOM 885 N LEU A 117 -1.075 -8.591 -1.411 1.00 0.00 N ATOM 886 CA LEU A 117 -2.191 -9.029 -2.242 1.00 0.00 C ATOM 887 C LEU A 117 -1.744 -10.095 -3.237 1.00 0.00 C ATOM 888 O LEU A 117 -2.337 -11.172 -3.318 1.00 0.00 O ATOM 889 CB LEU A 117 -2.794 -7.838 -2.990 1.00 0.00 C ATOM 890 CG LEU A 117 -3.370 -6.721 -2.120 1.00 0.00 C ATOM 891 CD1 LEU A 117 -3.837 -5.559 -2.983 1.00 0.00 C ATOM 892 CD2 LEU A 117 -4.514 -7.246 -1.265 1.00 0.00 C ATOM 0 H LEU A 117 -0.260 -8.271 -1.934 1.00 0.00 H new ATOM 0 HA LEU A 117 -2.949 -9.462 -1.590 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -2.024 -7.411 -3.632 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.585 -8.207 -3.643 1.00 0.00 H new ATOM 0 HG LEU A 117 -2.583 -6.361 -1.457 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -4.244 -4.773 -2.346 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -2.994 -5.166 -3.551 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.608 -5.904 -3.671 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -4.911 -6.437 -0.652 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.302 -7.634 -1.910 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -4.149 -8.044 -0.619 1.00 0.00 H new ATOM 904 N CYS A 118 -0.693 -9.790 -3.991 1.00 0.00 N ATOM 905 CA CYS A 118 -0.164 -10.722 -4.979 1.00 0.00 C ATOM 906 C CYS A 118 1.212 -11.233 -4.563 1.00 0.00 C ATOM 907 O CYS A 118 1.975 -11.734 -5.388 1.00 0.00 O ATOM 908 CB CYS A 118 -0.077 -10.049 -6.350 1.00 0.00 C ATOM 909 SG CYS A 118 1.120 -8.679 -6.432 1.00 0.00 S ATOM 0 H CYS A 118 -0.191 -8.904 -3.936 1.00 0.00 H new ATOM 0 HA CYS A 118 -0.844 -11.572 -5.041 1.00 0.00 H new ATOM 0 HB2 CYS A 118 0.193 -10.798 -7.094 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -1.063 -9.672 -6.621 1.00 0.00 H new ATOM 0 HG CYS A 118 0.848 -7.809 -5.506 1.00 0.00 H new ATOM 914 N ASN A 119 1.522 -11.102 -3.277 1.00 0.00 N ATOM 915 CA ASN A 119 2.806 -11.550 -2.751 1.00 0.00 C ATOM 916 C ASN A 119 3.910 -11.377 -3.789 1.00 0.00 C ATOM 917 O ASN A 119 4.648 -12.316 -4.088 1.00 0.00 O ATOM 918 CB ASN A 119 2.721 -13.016 -2.320 1.00 0.00 C ATOM 919 CG ASN A 119 2.213 -13.916 -3.430 1.00 0.00 C ATOM 920 OD1 ASN A 119 0.910 -13.870 -3.679 1.00 0.00 O flip ATOM 921 ND2 ASN A 119 2.985 -14.644 -4.055 1.00 0.00 N flip ATOM 0 H ASN A 119 0.902 -10.689 -2.580 1.00 0.00 H new ATOM 0 HA ASN A 119 3.048 -10.936 -1.883 1.00 0.00 H new ATOM 0 HB2 ASN A 119 3.707 -13.356 -2.002 1.00 0.00 H new ATOM 0 HB3 ASN A 119 2.061 -13.100 -1.457 1.00 0.00 H new ATOM 0 HD21 ASN A 119 3.980 -14.646 -3.829 1.00 0.00 H new ATOM 0 HD22 ASN A 119 2.630 -15.245 -4.799 1.00 0.00 H new ATOM 928 N MET A 120 4.016 -10.170 -4.336 1.00 0.00 N ATOM 929 CA MET A 120 5.031 -9.874 -5.340 1.00 0.00 C ATOM 930 C MET A 120 6.167 -9.053 -4.739 1.00 0.00 C ATOM 931 O MET A 120 5.960 -8.202 -3.873 1.00 0.00 O ATOM 932 CB MET A 120 4.410 -9.120 -6.518 1.00 0.00 C ATOM 933 CG MET A 120 3.712 -10.026 -7.519 1.00 0.00 C ATOM 934 SD MET A 120 4.871 -10.942 -8.553 1.00 0.00 S ATOM 935 CE MET A 120 5.442 -9.647 -9.651 1.00 0.00 C ATOM 0 H MET A 120 3.412 -9.382 -4.101 1.00 0.00 H new ATOM 0 HA MET A 120 5.439 -10.820 -5.697 1.00 0.00 H new ATOM 0 HB2 MET A 120 3.693 -8.393 -6.136 1.00 0.00 H new ATOM 0 HB3 MET A 120 5.190 -8.558 -7.031 1.00 0.00 H new ATOM 0 HG2 MET A 120 3.075 -10.730 -6.983 1.00 0.00 H new ATOM 0 HG3 MET A 120 3.061 -9.426 -8.154 1.00 0.00 H new ATOM 0 HE1 MET A 120 5.934 -10.093 -10.515 1.00 0.00 H new ATOM 0 HE2 MET A 120 4.592 -9.052 -9.985 1.00 0.00 H new ATOM 0 HE3 MET A 120 6.148 -9.006 -9.122 1.00 0.00 H new ATOM 945 N PRO A 121 7.398 -9.312 -5.206 1.00 0.00 N ATOM 946 CA PRO A 121 8.591 -8.607 -4.728 1.00 0.00 C ATOM 947 C PRO A 121 8.622 -7.150 -5.175 1.00 0.00 C ATOM 948 O PRO A 121 8.840 -6.855 -6.351 1.00 0.00 O ATOM 949 CB PRO A 121 9.743 -9.387 -5.366 1.00 0.00 C ATOM 950 CG PRO A 121 9.151 -10.010 -6.583 1.00 0.00 C ATOM 951 CD PRO A 121 7.719 -10.313 -6.238 1.00 0.00 C ATOM 0 HA PRO A 121 8.634 -8.570 -3.639 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.573 -8.728 -5.622 1.00 0.00 H new ATOM 0 HB3 PRO A 121 10.134 -10.143 -4.685 1.00 0.00 H new ATOM 0 HG2 PRO A 121 9.212 -9.335 -7.436 1.00 0.00 H new ATOM 0 HG3 PRO A 121 9.687 -10.919 -6.856 1.00 0.00 H new ATOM 0 HD2 PRO A 121 7.068 -10.218 -7.107 1.00 0.00 H new ATOM 0 HD3 PRO A 121 7.603 -11.329 -5.862 1.00 0.00 H new