USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=8 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 91:sc= 0.0996 USER MOD Set 1.2: A 98 HIS : no HD1:sc= -3.56! K(o=-4.4!,f=-3.1) USER MOD Set 1.3: A 115 CYS SG : rot 146:sc= 0.421 USER MOD Set 1.4: A 118 CYS SG : rot -56:sc= -1.33 USER MOD Set 2.1: A 78 CYS SG : rot 142:sc= 0.791 USER MOD Set 2.2: A 81 CYS SG : rot -54:sc= -0.585 USER MOD Set 2.3: A 101 HIS : no HD1:sc= -0.678 K(o=-1.3,f=-2.7) USER MOD Set 2.4: A 104 CYS SG : rot 132:sc= -0.87 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+ 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+ -169:sc= 0 (180deg=-0.0447) USER MOD Single : A 119 ASN : amide:sc= -0.525 X(o=-0.53,f=-0.49) USER MOD Single : A 120 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -10.134 -0.661 -1.729 1.00 0.00 N ATOM 226 CA LEU A 77 -9.849 -0.499 -0.307 1.00 0.00 C ATOM 227 C LEU A 77 -8.479 -1.072 0.042 1.00 0.00 C ATOM 228 O LEU A 77 -8.021 -2.033 -0.576 1.00 0.00 O ATOM 229 CB LEU A 77 -10.930 -1.185 0.531 1.00 0.00 C ATOM 230 CG LEU A 77 -12.373 -0.957 0.081 1.00 0.00 C ATOM 231 CD1 LEU A 77 -13.280 -2.050 0.624 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.861 0.414 0.528 1.00 0.00 C ATOM 0 HA LEU A 77 -9.845 0.567 -0.081 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.736 -2.258 0.531 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.834 -0.844 1.562 1.00 0.00 H new ATOM 0 HG LEU A 77 -12.404 -0.995 -1.008 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -14.303 -1.871 0.294 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -12.943 -3.019 0.255 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -13.244 -2.045 1.713 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -13.890 0.559 0.199 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -12.815 0.480 1.615 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -12.228 1.186 0.090 1.00 0.00 H new ATOM 244 N CYS A 78 -7.831 -0.476 1.037 1.00 0.00 N ATOM 245 CA CYS A 78 -6.514 -0.927 1.471 1.00 0.00 C ATOM 246 C CYS A 78 -6.538 -2.410 1.831 1.00 0.00 C ATOM 247 O CYS A 78 -7.604 -2.997 2.017 1.00 0.00 O ATOM 248 CB CYS A 78 -6.041 -0.107 2.672 1.00 0.00 C ATOM 249 SG CYS A 78 -4.289 -0.360 3.102 1.00 0.00 S ATOM 0 H CYS A 78 -8.197 0.321 1.558 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.818 -0.783 0.645 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -6.204 0.950 2.463 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.656 -0.360 3.536 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.763 0.772 3.465 1.00 0.00 H new ATOM 254 N ALA A 79 -5.356 -3.009 1.928 1.00 0.00 N ATOM 255 CA ALA A 79 -5.241 -4.421 2.268 1.00 0.00 C ATOM 256 C ALA A 79 -4.475 -4.611 3.574 1.00 0.00 C ATOM 257 O ALA A 79 -4.564 -5.661 4.211 1.00 0.00 O ATOM 258 CB ALA A 79 -4.560 -5.182 1.140 1.00 0.00 C ATOM 0 H ALA A 79 -4.464 -2.538 1.776 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.246 -4.819 2.405 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.481 -6.236 1.408 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -5.148 -5.083 0.227 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.563 -4.774 0.976 1.00 0.00 H new ATOM 264 N VAL A 80 -3.722 -3.589 3.966 1.00 0.00 N ATOM 265 CA VAL A 80 -2.940 -3.643 5.196 1.00 0.00 C ATOM 266 C VAL A 80 -3.778 -3.219 6.398 1.00 0.00 C ATOM 267 O VAL A 80 -3.962 -3.988 7.342 1.00 0.00 O ATOM 268 CB VAL A 80 -1.694 -2.742 5.110 1.00 0.00 C ATOM 269 CG1 VAL A 80 -0.897 -2.808 6.403 1.00 0.00 C ATOM 270 CG2 VAL A 80 -0.832 -3.140 3.921 1.00 0.00 C ATOM 0 H VAL A 80 -3.637 -2.713 3.450 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.622 -4.678 5.324 1.00 0.00 H new ATOM 0 HB VAL A 80 -2.020 -1.712 4.965 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -0.020 -2.165 6.323 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.520 -2.471 7.232 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.579 -3.835 6.582 1.00 0.00 H new ATOM 0 HG21 VAL A 80 0.044 -2.494 3.874 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.513 -4.176 4.033 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.409 -3.036 3.002 1.00 0.00 H new ATOM 280 N CYS A 81 -4.283 -1.991 6.357 1.00 0.00 N ATOM 281 CA CYS A 81 -5.101 -1.464 7.442 1.00 0.00 C ATOM 282 C CYS A 81 -6.579 -1.758 7.201 1.00 0.00 C ATOM 283 O CYS A 81 -7.396 -1.684 8.120 1.00 0.00 O ATOM 284 CB CYS A 81 -4.887 0.045 7.583 1.00 0.00 C ATOM 285 SG CYS A 81 -5.602 1.028 6.227 1.00 0.00 S ATOM 0 H CYS A 81 -4.140 -1.342 5.583 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.796 -1.956 8.366 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.322 0.376 8.526 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -3.817 0.246 7.638 1.00 0.00 H new ATOM 0 HG CYS A 81 -5.150 0.591 5.089 1.00 0.00 H new ATOM 290 N LEU A 82 -6.916 -2.091 5.960 1.00 0.00 N ATOM 291 CA LEU A 82 -8.295 -2.397 5.598 1.00 0.00 C ATOM 292 C LEU A 82 -9.209 -1.210 5.882 1.00 0.00 C ATOM 293 O LEU A 82 -10.232 -1.348 6.553 1.00 0.00 O ATOM 294 CB LEU A 82 -8.784 -3.627 6.365 1.00 0.00 C ATOM 295 CG LEU A 82 -7.911 -4.878 6.255 1.00 0.00 C ATOM 296 CD1 LEU A 82 -8.009 -5.710 7.524 1.00 0.00 C ATOM 297 CD2 LEU A 82 -8.312 -5.703 5.042 1.00 0.00 C ATOM 0 H LEU A 82 -6.253 -2.156 5.188 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.325 -2.608 4.529 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -8.873 -3.362 7.419 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -9.785 -3.875 6.013 1.00 0.00 H new ATOM 0 HG LEU A 82 -6.875 -4.565 6.129 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -7.381 -6.596 7.428 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -7.672 -5.117 8.375 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.044 -6.014 7.681 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -7.680 -6.589 4.980 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.355 -6.007 5.137 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -8.189 -5.105 4.139 1.00 0.00 H new ATOM 309 N GLU A 83 -8.834 -0.044 5.365 1.00 0.00 N ATOM 310 CA GLU A 83 -9.622 1.167 5.562 1.00 0.00 C ATOM 311 C GLU A 83 -9.797 1.923 4.248 1.00 0.00 C ATOM 312 O GLU A 83 -8.839 2.120 3.501 1.00 0.00 O ATOM 313 CB GLU A 83 -8.954 2.073 6.599 1.00 0.00 C ATOM 314 CG GLU A 83 -9.004 1.519 8.013 1.00 0.00 C ATOM 315 CD GLU A 83 -8.510 2.513 9.046 1.00 0.00 C ATOM 316 OE1 GLU A 83 -7.515 3.215 8.766 1.00 0.00 O ATOM 317 OE2 GLU A 83 -9.117 2.589 10.135 1.00 0.00 O ATOM 0 H GLU A 83 -7.990 0.087 4.807 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.607 0.874 5.926 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -7.913 2.230 6.316 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.439 3.049 6.583 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -10.028 1.232 8.251 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -8.399 0.614 8.066 1.00 0.00 H new ATOM 324 N ASP A 84 -11.027 2.342 3.973 1.00 0.00 N ATOM 325 CA ASP A 84 -11.330 3.076 2.750 1.00 0.00 C ATOM 326 C ASP A 84 -10.174 3.996 2.369 1.00 0.00 C ATOM 327 O ASP A 84 -9.544 4.610 3.231 1.00 0.00 O ATOM 328 CB ASP A 84 -12.611 3.893 2.923 1.00 0.00 C ATOM 329 CG ASP A 84 -13.861 3.046 2.782 1.00 0.00 C ATOM 330 OD1 ASP A 84 -14.221 2.355 3.758 1.00 0.00 O ATOM 331 OD2 ASP A 84 -14.478 3.074 1.697 1.00 0.00 O ATOM 0 H ASP A 84 -11.831 2.186 4.581 1.00 0.00 H new ATOM 0 HA ASP A 84 -11.476 2.352 1.948 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -12.606 4.368 3.904 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -12.632 4.692 2.182 1.00 0.00 H new ATOM 336 N PHE A 85 -9.899 4.086 1.072 1.00 0.00 N ATOM 337 CA PHE A 85 -8.817 4.929 0.576 1.00 0.00 C ATOM 338 C PHE A 85 -9.213 6.402 0.618 1.00 0.00 C ATOM 339 O PHE A 85 -10.395 6.741 0.563 1.00 0.00 O ATOM 340 CB PHE A 85 -8.445 4.530 -0.853 1.00 0.00 C ATOM 341 CG PHE A 85 -7.525 3.345 -0.924 1.00 0.00 C ATOM 342 CD1 PHE A 85 -6.407 3.269 -0.109 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.777 2.307 -1.807 1.00 0.00 C ATOM 344 CE1 PHE A 85 -5.558 2.180 -0.171 1.00 0.00 C ATOM 345 CE2 PHE A 85 -6.932 1.215 -1.873 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.821 1.152 -1.056 1.00 0.00 C ATOM 0 H PHE A 85 -10.410 3.585 0.345 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.952 4.785 1.223 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -9.356 4.306 -1.408 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -7.971 5.378 -1.347 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -6.196 4.071 0.583 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -8.643 2.352 -2.451 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -4.691 2.133 0.471 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -7.141 0.411 -2.564 1.00 0.00 H new ATOM 0 HZ PHE A 85 -5.159 0.301 -1.108 1.00 0.00 H new ATOM 356 N LYS A 86 -8.215 7.274 0.716 1.00 0.00 N ATOM 357 CA LYS A 86 -8.456 8.711 0.765 1.00 0.00 C ATOM 358 C LYS A 86 -7.545 9.449 -0.211 1.00 0.00 C ATOM 359 O LYS A 86 -6.374 9.110 -0.382 1.00 0.00 O ATOM 360 CB LYS A 86 -8.234 9.238 2.184 1.00 0.00 C ATOM 361 CG LYS A 86 -9.059 8.518 3.237 1.00 0.00 C ATOM 362 CD LYS A 86 -8.882 9.146 4.609 1.00 0.00 C ATOM 363 CE LYS A 86 -9.529 8.301 5.696 1.00 0.00 C ATOM 364 NZ LYS A 86 -9.502 8.984 7.019 1.00 0.00 N ATOM 0 H LYS A 86 -7.231 7.010 0.763 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.491 8.891 0.475 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -7.178 9.145 2.436 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -8.475 10.301 2.210 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -10.112 8.545 2.957 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -8.766 7.469 3.275 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -7.820 9.264 4.822 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -9.320 10.144 4.613 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -10.561 8.083 5.421 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -9.010 7.345 5.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -9.952 8.376 7.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -8.516 9.169 7.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -10.019 9.884 6.956 1.00 0.00 H new ATOM 378 N PRO A 87 -8.093 10.483 -0.866 1.00 0.00 N ATOM 379 CA PRO A 87 -7.346 11.292 -1.835 1.00 0.00 C ATOM 380 C PRO A 87 -6.277 12.152 -1.170 1.00 0.00 C ATOM 381 O PRO A 87 -5.168 12.290 -1.686 1.00 0.00 O ATOM 382 CB PRO A 87 -8.425 12.174 -2.467 1.00 0.00 C ATOM 383 CG PRO A 87 -9.495 12.262 -1.435 1.00 0.00 C ATOM 384 CD PRO A 87 -9.483 10.944 -0.711 1.00 0.00 C ATOM 0 HA PRO A 87 -6.807 10.674 -2.553 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -8.034 13.160 -2.717 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -8.802 11.737 -3.392 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.307 13.086 -0.747 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -10.466 12.446 -1.895 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -9.753 11.059 0.339 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -10.191 10.239 -1.147 1.00 0.00 H new ATOM 392 N ARG A 88 -6.617 12.728 -0.021 1.00 0.00 N ATOM 393 CA ARG A 88 -5.686 13.575 0.714 1.00 0.00 C ATOM 394 C ARG A 88 -4.342 12.877 0.895 1.00 0.00 C ATOM 395 O ARG A 88 -3.288 13.510 0.833 1.00 0.00 O ATOM 396 CB ARG A 88 -6.269 13.946 2.079 1.00 0.00 C ATOM 397 CG ARG A 88 -7.453 14.895 1.998 1.00 0.00 C ATOM 398 CD ARG A 88 -7.534 15.790 3.225 1.00 0.00 C ATOM 399 NE ARG A 88 -7.694 15.019 4.455 1.00 0.00 N ATOM 400 CZ ARG A 88 -8.123 15.541 5.599 1.00 0.00 C ATOM 401 NH1 ARG A 88 -8.432 16.828 5.670 1.00 0.00 N ATOM 402 NH2 ARG A 88 -8.243 14.774 6.676 1.00 0.00 N ATOM 0 H ARG A 88 -7.530 12.623 0.421 1.00 0.00 H new ATOM 0 HA ARG A 88 -5.528 14.485 0.135 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -6.579 13.035 2.592 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -5.488 14.404 2.686 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -7.367 15.510 1.102 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -8.375 14.321 1.903 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -6.630 16.396 3.292 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -8.372 16.478 3.117 1.00 0.00 H new ATOM 0 HE ARG A 88 -7.464 14.026 4.435 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -8.341 17.421 4.845 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -8.761 17.226 6.550 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -8.006 13.783 6.626 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -8.572 15.175 7.554 1.00 0.00 H new ATOM 416 N ASP A 89 -4.387 11.568 1.120 1.00 0.00 N ATOM 417 CA ASP A 89 -3.173 10.783 1.310 1.00 0.00 C ATOM 418 C ASP A 89 -2.706 10.175 -0.009 1.00 0.00 C ATOM 419 O ASP A 89 -3.517 9.866 -0.882 1.00 0.00 O ATOM 420 CB ASP A 89 -3.412 9.676 2.339 1.00 0.00 C ATOM 421 CG ASP A 89 -3.706 10.225 3.721 1.00 0.00 C ATOM 422 OD1 ASP A 89 -4.138 11.393 3.817 1.00 0.00 O ATOM 423 OD2 ASP A 89 -3.505 9.486 4.708 1.00 0.00 O ATOM 0 H ASP A 89 -5.251 11.029 1.175 1.00 0.00 H new ATOM 0 HA ASP A 89 -2.393 11.450 1.678 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -4.246 9.055 2.013 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -2.534 9.032 2.386 1.00 0.00 H new ATOM 428 N GLU A 90 -1.395 10.009 -0.147 1.00 0.00 N ATOM 429 CA GLU A 90 -0.821 9.440 -1.361 1.00 0.00 C ATOM 430 C GLU A 90 -0.749 7.919 -1.268 1.00 0.00 C ATOM 431 O GLU A 90 -0.171 7.369 -0.330 1.00 0.00 O ATOM 432 CB GLU A 90 0.576 10.014 -1.609 1.00 0.00 C ATOM 433 CG GLU A 90 0.575 11.497 -1.938 1.00 0.00 C ATOM 434 CD GLU A 90 1.740 11.900 -2.821 1.00 0.00 C ATOM 435 OE1 GLU A 90 1.705 11.588 -4.029 1.00 0.00 O ATOM 436 OE2 GLU A 90 2.687 12.528 -2.302 1.00 0.00 O ATOM 0 H GLU A 90 -0.710 10.260 0.566 1.00 0.00 H new ATOM 0 HA GLU A 90 -1.468 9.705 -2.197 1.00 0.00 H new ATOM 0 HB2 GLU A 90 1.190 9.847 -0.724 1.00 0.00 H new ATOM 0 HB3 GLU A 90 1.043 9.469 -2.429 1.00 0.00 H new ATOM 0 HG2 GLU A 90 -0.360 11.754 -2.437 1.00 0.00 H new ATOM 0 HG3 GLU A 90 0.611 12.071 -1.012 1.00 0.00 H new ATOM 443 N LEU A 91 -1.341 7.244 -2.248 1.00 0.00 N ATOM 444 CA LEU A 91 -1.345 5.785 -2.278 1.00 0.00 C ATOM 445 C LEU A 91 -0.289 5.257 -3.244 1.00 0.00 C ATOM 446 O LEU A 91 -0.372 5.479 -4.451 1.00 0.00 O ATOM 447 CB LEU A 91 -2.727 5.268 -2.681 1.00 0.00 C ATOM 448 CG LEU A 91 -3.897 5.734 -1.815 1.00 0.00 C ATOM 449 CD1 LEU A 91 -4.218 7.195 -2.092 1.00 0.00 C ATOM 450 CD2 LEU A 91 -5.121 4.863 -2.058 1.00 0.00 C ATOM 0 H LEU A 91 -1.824 7.683 -3.032 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.107 5.424 -1.277 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -2.920 5.570 -3.710 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -2.703 4.178 -2.668 1.00 0.00 H new ATOM 0 HG LEU A 91 -3.609 5.638 -0.768 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -5.054 7.509 -1.466 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -3.345 7.808 -1.867 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -4.485 7.316 -3.142 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -5.944 5.210 -1.433 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -5.410 4.927 -3.107 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -4.887 3.828 -1.808 1.00 0.00 H new ATOM 462 N GLY A 92 0.703 4.556 -2.704 1.00 0.00 N ATOM 463 CA GLY A 92 1.759 4.005 -3.532 1.00 0.00 C ATOM 464 C GLY A 92 1.249 2.955 -4.500 1.00 0.00 C ATOM 465 O GLY A 92 0.962 1.825 -4.104 1.00 0.00 O ATOM 0 H GLY A 92 0.794 4.360 -1.707 1.00 0.00 H new ATOM 0 HA2 GLY A 92 2.235 4.810 -4.092 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.525 3.565 -2.893 1.00 0.00 H new ATOM 469 N ILE A 93 1.136 3.328 -5.770 1.00 0.00 N ATOM 470 CA ILE A 93 0.657 2.410 -6.796 1.00 0.00 C ATOM 471 C ILE A 93 1.788 1.533 -7.320 1.00 0.00 C ATOM 472 O ILE A 93 2.573 1.957 -8.170 1.00 0.00 O ATOM 473 CB ILE A 93 0.020 3.168 -7.976 1.00 0.00 C ATOM 474 CG1 ILE A 93 -1.306 3.800 -7.549 1.00 0.00 C ATOM 475 CG2 ILE A 93 -0.190 2.230 -9.155 1.00 0.00 C ATOM 476 CD1 ILE A 93 -1.727 4.965 -8.417 1.00 0.00 C ATOM 0 H ILE A 93 1.370 4.260 -6.113 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.100 1.781 -6.328 1.00 0.00 H new ATOM 0 HB ILE A 93 0.697 3.964 -8.285 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -2.086 3.039 -7.573 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -1.222 4.138 -6.516 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -0.641 2.780 -9.981 1.00 0.00 H new ATOM 0 HG22 ILE A 93 0.770 1.822 -9.471 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -0.850 1.415 -8.858 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -2.675 5.364 -8.056 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -0.966 5.744 -8.374 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -1.844 4.628 -9.447 1.00 0.00 H new ATOM 488 N CYS A 94 1.865 0.309 -6.810 1.00 0.00 N ATOM 489 CA CYS A 94 2.901 -0.630 -7.228 1.00 0.00 C ATOM 490 C CYS A 94 2.737 -1.001 -8.698 1.00 0.00 C ATOM 491 O CYS A 94 1.658 -0.880 -9.278 1.00 0.00 O ATOM 492 CB CYS A 94 2.855 -1.890 -6.363 1.00 0.00 C ATOM 493 SG CYS A 94 3.610 -1.694 -4.732 1.00 0.00 S ATOM 0 H CYS A 94 1.223 -0.057 -6.107 1.00 0.00 H new ATOM 0 HA CYS A 94 3.869 -0.146 -7.100 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.816 -2.193 -6.236 1.00 0.00 H new ATOM 0 HB3 CYS A 94 3.361 -2.699 -6.891 1.00 0.00 H new ATOM 0 HG CYS A 94 3.520 -2.812 -4.075 1.00 0.00 H new ATOM 499 N PRO A 95 3.834 -1.461 -9.318 1.00 0.00 N ATOM 500 CA PRO A 95 3.838 -1.858 -10.729 1.00 0.00 C ATOM 501 C PRO A 95 3.043 -3.136 -10.974 1.00 0.00 C ATOM 502 O PRO A 95 3.009 -3.654 -12.091 1.00 0.00 O ATOM 503 CB PRO A 95 5.321 -2.085 -11.030 1.00 0.00 C ATOM 504 CG PRO A 95 5.929 -2.417 -9.710 1.00 0.00 C ATOM 505 CD PRO A 95 5.154 -1.631 -8.689 1.00 0.00 C ATOM 0 HA PRO A 95 3.370 -1.106 -11.365 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.460 -2.896 -11.745 1.00 0.00 H new ATOM 0 HB3 PRO A 95 5.778 -1.195 -11.464 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.866 -3.487 -9.509 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.986 -2.150 -9.689 1.00 0.00 H new ATOM 0 HD2 PRO A 95 5.082 -2.165 -7.741 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.625 -0.671 -8.479 1.00 0.00 H new ATOM 513 N CYS A 96 2.405 -3.641 -9.923 1.00 0.00 N ATOM 514 CA CYS A 96 1.610 -4.859 -10.024 1.00 0.00 C ATOM 515 C CYS A 96 0.118 -4.537 -10.019 1.00 0.00 C ATOM 516 O CYS A 96 -0.712 -5.389 -9.700 1.00 0.00 O ATOM 517 CB CYS A 96 1.942 -5.806 -8.869 1.00 0.00 C ATOM 518 SG CYS A 96 1.619 -5.107 -7.218 1.00 0.00 S ATOM 0 H CYS A 96 2.423 -3.225 -8.992 1.00 0.00 H new ATOM 0 HA CYS A 96 1.855 -5.346 -10.968 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.361 -6.721 -8.985 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.993 -6.086 -8.934 1.00 0.00 H new ATOM 0 HG CYS A 96 0.404 -5.394 -6.855 1.00 0.00 H new ATOM 523 N LYS A 97 -0.216 -3.302 -10.376 1.00 0.00 N ATOM 524 CA LYS A 97 -1.606 -2.865 -10.416 1.00 0.00 C ATOM 525 C LYS A 97 -2.238 -2.936 -9.029 1.00 0.00 C ATOM 526 O LYS A 97 -3.331 -3.478 -8.861 1.00 0.00 O ATOM 527 CB LYS A 97 -2.405 -3.727 -11.397 1.00 0.00 C ATOM 528 CG LYS A 97 -2.208 -3.334 -12.851 1.00 0.00 C ATOM 529 CD LYS A 97 -3.265 -2.343 -13.308 1.00 0.00 C ATOM 530 CE LYS A 97 -2.762 -0.910 -13.219 1.00 0.00 C ATOM 531 NZ LYS A 97 -3.880 0.061 -13.063 1.00 0.00 N ATOM 0 H LYS A 97 0.458 -2.585 -10.642 1.00 0.00 H new ATOM 0 HA LYS A 97 -1.626 -1.829 -10.753 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -2.117 -4.770 -11.269 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.464 -3.656 -11.150 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -1.218 -2.897 -12.980 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -2.247 -4.225 -13.478 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -3.553 -2.565 -14.335 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -4.159 -2.455 -12.695 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -2.079 -0.816 -12.375 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -2.193 -0.668 -14.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -3.496 1.026 -13.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -4.518 -0.010 -13.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -4.407 -0.154 -12.193 1.00 0.00 H new ATOM 545 N HIS A 98 -1.545 -2.384 -8.039 1.00 0.00 N ATOM 546 CA HIS A 98 -2.040 -2.383 -6.667 1.00 0.00 C ATOM 547 C HIS A 98 -1.565 -1.141 -5.918 1.00 0.00 C ATOM 548 O HIS A 98 -0.368 -0.862 -5.858 1.00 0.00 O ATOM 549 CB HIS A 98 -1.577 -3.643 -5.934 1.00 0.00 C ATOM 550 CG HIS A 98 -2.294 -4.884 -6.366 1.00 0.00 C ATOM 551 ND1 HIS A 98 -1.696 -6.126 -6.400 1.00 0.00 N ATOM 552 CD2 HIS A 98 -3.569 -5.071 -6.780 1.00 0.00 C ATOM 553 CE1 HIS A 98 -2.571 -7.023 -6.819 1.00 0.00 C ATOM 554 NE2 HIS A 98 -3.716 -6.409 -7.056 1.00 0.00 N ATOM 0 H HIS A 98 -0.639 -1.932 -8.161 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.129 -2.371 -6.701 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.507 -3.776 -6.097 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.722 -3.504 -4.863 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -4.329 -4.310 -6.876 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -2.382 -8.079 -6.946 1.00 0.00 H new ATOM 0 HE2 HIS A 98 -4.570 -6.855 -7.390 1.00 0.00 H new ATOM 562 N ALA A 99 -2.511 -0.400 -5.351 1.00 0.00 N ATOM 563 CA ALA A 99 -2.188 0.811 -4.606 1.00 0.00 C ATOM 564 C ALA A 99 -2.355 0.593 -3.106 1.00 0.00 C ATOM 565 O ALA A 99 -3.225 -0.163 -2.671 1.00 0.00 O ATOM 566 CB ALA A 99 -3.060 1.966 -5.074 1.00 0.00 C ATOM 0 H ALA A 99 -3.507 -0.617 -5.393 1.00 0.00 H new ATOM 0 HA ALA A 99 -1.144 1.058 -4.797 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -2.808 2.864 -4.509 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -2.888 2.145 -6.135 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -4.109 1.718 -4.913 1.00 0.00 H new ATOM 572 N PHE A 100 -1.517 1.260 -2.319 1.00 0.00 N ATOM 573 CA PHE A 100 -1.571 1.138 -0.867 1.00 0.00 C ATOM 574 C PHE A 100 -1.159 2.444 -0.196 1.00 0.00 C ATOM 575 O PHE A 100 -0.430 3.250 -0.775 1.00 0.00 O ATOM 576 CB PHE A 100 -0.663 0.000 -0.395 1.00 0.00 C ATOM 577 CG PHE A 100 -0.916 -1.301 -1.101 1.00 0.00 C ATOM 578 CD1 PHE A 100 -0.279 -1.592 -2.296 1.00 0.00 C ATOM 579 CD2 PHE A 100 -1.792 -2.234 -0.569 1.00 0.00 C ATOM 580 CE1 PHE A 100 -0.511 -2.789 -2.948 1.00 0.00 C ATOM 581 CE2 PHE A 100 -2.028 -3.433 -1.215 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.386 -3.710 -2.406 1.00 0.00 C ATOM 0 H PHE A 100 -0.793 1.890 -2.663 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.600 0.914 -0.584 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.377 0.290 -0.546 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.802 -0.144 0.676 1.00 0.00 H new ATOM 0 HD1 PHE A 100 0.407 -0.876 -2.723 1.00 0.00 H new ATOM 0 HD2 PHE A 100 -2.297 -2.022 0.362 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -0.009 -3.003 -3.880 1.00 0.00 H new ATOM 0 HE2 PHE A 100 -2.713 -4.152 -0.789 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.568 -4.646 -2.913 1.00 0.00 H new ATOM 592 N HIS A 101 -1.631 2.648 1.030 1.00 0.00 N ATOM 593 CA HIS A 101 -1.313 3.856 1.782 1.00 0.00 C ATOM 594 C HIS A 101 0.196 4.009 1.951 1.00 0.00 C ATOM 595 O HIS A 101 0.860 3.130 2.501 1.00 0.00 O ATOM 596 CB HIS A 101 -1.991 3.824 3.152 1.00 0.00 C ATOM 597 CG HIS A 101 -3.479 3.974 3.087 1.00 0.00 C ATOM 598 ND1 HIS A 101 -4.351 3.097 3.696 1.00 0.00 N ATOM 599 CD2 HIS A 101 -4.250 4.908 2.481 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.594 3.484 3.466 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.559 4.581 2.732 1.00 0.00 N ATOM 0 H HIS A 101 -2.236 1.991 1.524 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.687 4.712 1.221 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.750 2.882 3.646 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.580 4.622 3.770 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.900 5.753 1.907 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.486 2.988 3.818 1.00 0.00 H new ATOM 0 HE2 HIS A 101 -6.373 5.101 2.405 1.00 0.00 H new ATOM 609 N ARG A 102 0.730 5.129 1.475 1.00 0.00 N ATOM 610 CA ARG A 102 2.160 5.395 1.572 1.00 0.00 C ATOM 611 C ARG A 102 2.715 4.907 2.907 1.00 0.00 C ATOM 612 O ARG A 102 3.856 4.451 2.989 1.00 0.00 O ATOM 613 CB ARG A 102 2.434 6.891 1.410 1.00 0.00 C ATOM 614 CG ARG A 102 2.671 7.314 -0.031 1.00 0.00 C ATOM 615 CD ARG A 102 4.145 7.243 -0.398 1.00 0.00 C ATOM 616 NE ARG A 102 4.353 7.296 -1.842 1.00 0.00 N ATOM 617 CZ ARG A 102 5.493 7.676 -2.407 1.00 0.00 C ATOM 618 NH1 ARG A 102 6.524 8.033 -1.653 1.00 0.00 N ATOM 619 NH2 ARG A 102 5.605 7.698 -3.729 1.00 0.00 N ATOM 0 H ARG A 102 0.194 5.867 1.018 1.00 0.00 H new ATOM 0 HA ARG A 102 2.660 4.852 0.770 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.589 7.452 1.810 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.306 7.159 2.007 1.00 0.00 H new ATOM 0 HG2 ARG A 102 2.097 6.671 -0.699 1.00 0.00 H new ATOM 0 HG3 ARG A 102 2.307 8.331 -0.177 1.00 0.00 H new ATOM 0 HD2 ARG A 102 4.676 8.069 0.075 1.00 0.00 H new ATOM 0 HD3 ARG A 102 4.573 6.321 -0.004 1.00 0.00 H new ATOM 0 HE ARG A 102 3.580 7.026 -2.450 1.00 0.00 H new ATOM 0 HH11 ARG A 102 6.442 8.016 -0.636 1.00 0.00 H new ATOM 0 HH12 ARG A 102 7.398 8.324 -2.090 1.00 0.00 H new ATOM 0 HH21 ARG A 102 4.815 7.423 -4.312 1.00 0.00 H new ATOM 0 HH22 ARG A 102 6.481 7.990 -4.162 1.00 0.00 H new ATOM 633 N LYS A 103 1.899 5.006 3.952 1.00 0.00 N ATOM 634 CA LYS A 103 2.306 4.574 5.284 1.00 0.00 C ATOM 635 C LYS A 103 2.217 3.057 5.415 1.00 0.00 C ATOM 636 O LYS A 103 3.215 2.387 5.682 1.00 0.00 O ATOM 637 CB LYS A 103 1.432 5.242 6.348 1.00 0.00 C ATOM 638 CG LYS A 103 1.691 4.733 7.755 1.00 0.00 C ATOM 639 CD LYS A 103 0.732 5.351 8.758 1.00 0.00 C ATOM 640 CE LYS A 103 1.308 5.334 10.165 1.00 0.00 C ATOM 641 NZ LYS A 103 1.126 4.010 10.823 1.00 0.00 N ATOM 0 H LYS A 103 0.952 5.382 3.902 1.00 0.00 H new ATOM 0 HA LYS A 103 3.343 4.873 5.435 1.00 0.00 H new ATOM 0 HB2 LYS A 103 1.603 6.318 6.323 1.00 0.00 H new ATOM 0 HB3 LYS A 103 0.383 5.080 6.099 1.00 0.00 H new ATOM 0 HG2 LYS A 103 1.590 3.648 7.775 1.00 0.00 H new ATOM 0 HG3 LYS A 103 2.717 4.962 8.043 1.00 0.00 H new ATOM 0 HD2 LYS A 103 0.511 6.378 8.467 1.00 0.00 H new ATOM 0 HD3 LYS A 103 -0.212 4.806 8.744 1.00 0.00 H new ATOM 0 HE2 LYS A 103 2.370 5.577 10.126 1.00 0.00 H new ATOM 0 HE3 LYS A 103 0.826 6.107 10.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 1.532 4.039 11.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 0.112 3.789 10.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 1.607 3.276 10.265 1.00 0.00 H new ATOM 655 N CYS A 104 1.016 2.521 5.225 1.00 0.00 N ATOM 656 CA CYS A 104 0.796 1.083 5.322 1.00 0.00 C ATOM 657 C CYS A 104 1.902 0.314 4.604 1.00 0.00 C ATOM 658 O CYS A 104 2.644 -0.450 5.222 1.00 0.00 O ATOM 659 CB CYS A 104 -0.565 0.714 4.729 1.00 0.00 C ATOM 660 SG CYS A 104 -1.983 1.174 5.776 1.00 0.00 S ATOM 0 H CYS A 104 0.180 3.061 5.003 1.00 0.00 H new ATOM 0 HA CYS A 104 0.812 0.808 6.377 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.670 1.200 3.759 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.592 -0.361 4.551 1.00 0.00 H new ATOM 0 HG CYS A 104 -2.876 1.783 5.054 1.00 0.00 H new ATOM 665 N LEU A 105 2.006 0.522 3.296 1.00 0.00 N ATOM 666 CA LEU A 105 3.021 -0.150 2.493 1.00 0.00 C ATOM 667 C LEU A 105 4.352 -0.208 3.235 1.00 0.00 C ATOM 668 O LEU A 105 4.848 -1.288 3.557 1.00 0.00 O ATOM 669 CB LEU A 105 3.200 0.569 1.155 1.00 0.00 C ATOM 670 CG LEU A 105 3.890 -0.231 0.050 1.00 0.00 C ATOM 671 CD1 LEU A 105 2.989 -1.355 -0.438 1.00 0.00 C ATOM 672 CD2 LEU A 105 4.280 0.681 -1.104 1.00 0.00 C ATOM 0 H LEU A 105 1.400 1.151 2.769 1.00 0.00 H new ATOM 0 HA LEU A 105 2.685 -1.170 2.307 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.217 0.874 0.795 1.00 0.00 H new ATOM 0 HB3 LEU A 105 3.773 1.480 1.329 1.00 0.00 H new ATOM 0 HG LEU A 105 4.798 -0.673 0.461 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.497 -1.913 -1.224 1.00 0.00 H new ATOM 0 HD12 LEU A 105 2.760 -2.024 0.392 1.00 0.00 H new ATOM 0 HD13 LEU A 105 2.064 -0.935 -0.832 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.770 0.095 -1.881 1.00 0.00 H new ATOM 0 HD22 LEU A 105 3.386 1.152 -1.514 1.00 0.00 H new ATOM 0 HD23 LEU A 105 4.963 1.450 -0.745 1.00 0.00 H new ATOM 684 N ILE A 106 4.924 0.961 3.504 1.00 0.00 N ATOM 685 CA ILE A 106 6.196 1.043 4.211 1.00 0.00 C ATOM 686 C ILE A 106 6.292 -0.025 5.296 1.00 0.00 C ATOM 687 O ILE A 106 7.254 -0.792 5.344 1.00 0.00 O ATOM 688 CB ILE A 106 6.395 2.429 4.852 1.00 0.00 C ATOM 689 CG1 ILE A 106 6.665 3.480 3.773 1.00 0.00 C ATOM 690 CG2 ILE A 106 7.537 2.389 5.857 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.562 4.903 4.276 1.00 0.00 C ATOM 0 H ILE A 106 4.527 1.864 3.243 1.00 0.00 H new ATOM 0 HA ILE A 106 6.979 0.878 3.471 1.00 0.00 H new ATOM 0 HB ILE A 106 5.482 2.703 5.380 1.00 0.00 H new ATOM 0 HG12 ILE A 106 7.662 3.320 3.362 1.00 0.00 H new ATOM 0 HG13 ILE A 106 5.957 3.340 2.956 1.00 0.00 H new ATOM 0 HG21 ILE A 106 7.665 3.376 6.301 1.00 0.00 H new ATOM 0 HG22 ILE A 106 7.308 1.666 6.640 1.00 0.00 H new ATOM 0 HG23 ILE A 106 8.457 2.097 5.351 1.00 0.00 H new ATOM 0 HD11 ILE A 106 6.766 5.594 3.458 1.00 0.00 H new ATOM 0 HD12 ILE A 106 5.558 5.081 4.660 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.289 5.061 5.073 1.00 0.00 H new ATOM 703 N LYS A 107 5.288 -0.070 6.164 1.00 0.00 N ATOM 704 CA LYS A 107 5.256 -1.045 7.248 1.00 0.00 C ATOM 705 C LYS A 107 5.334 -2.468 6.702 1.00 0.00 C ATOM 706 O LYS A 107 6.177 -3.259 7.124 1.00 0.00 O ATOM 707 CB LYS A 107 3.981 -0.876 8.077 1.00 0.00 C ATOM 708 CG LYS A 107 4.111 -1.383 9.503 1.00 0.00 C ATOM 709 CD LYS A 107 4.695 -0.322 10.421 1.00 0.00 C ATOM 710 CE LYS A 107 3.668 0.746 10.763 1.00 0.00 C ATOM 711 NZ LYS A 107 4.082 1.558 11.941 1.00 0.00 N ATOM 0 H LYS A 107 4.485 0.558 6.138 1.00 0.00 H new ATOM 0 HA LYS A 107 6.123 -0.870 7.886 1.00 0.00 H new ATOM 0 HB2 LYS A 107 3.709 0.179 8.099 1.00 0.00 H new ATOM 0 HB3 LYS A 107 3.165 -1.405 7.585 1.00 0.00 H new ATOM 0 HG2 LYS A 107 3.132 -1.686 9.873 1.00 0.00 H new ATOM 0 HG3 LYS A 107 4.746 -2.269 9.519 1.00 0.00 H new ATOM 0 HD2 LYS A 107 5.054 -0.790 11.338 1.00 0.00 H new ATOM 0 HD3 LYS A 107 5.557 0.141 9.941 1.00 0.00 H new ATOM 0 HE2 LYS A 107 3.525 1.401 9.903 1.00 0.00 H new ATOM 0 HE3 LYS A 107 2.707 0.274 10.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 3.355 2.274 12.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 4.194 0.938 12.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 4.986 2.030 11.737 1.00 0.00 H new ATOM 725 N TRP A 108 4.452 -2.784 5.761 1.00 0.00 N ATOM 726 CA TRP A 108 4.423 -4.111 5.156 1.00 0.00 C ATOM 727 C TRP A 108 5.768 -4.450 4.522 1.00 0.00 C ATOM 728 O TRP A 108 6.186 -5.609 4.512 1.00 0.00 O ATOM 729 CB TRP A 108 3.315 -4.191 4.105 1.00 0.00 C ATOM 730 CG TRP A 108 3.172 -5.552 3.494 1.00 0.00 C ATOM 731 CD1 TRP A 108 3.589 -5.942 2.254 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.569 -6.703 4.097 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.282 -7.265 2.048 1.00 0.00 N ATOM 734 CE2 TRP A 108 2.656 -7.755 3.164 1.00 0.00 C ATOM 735 CE3 TRP A 108 1.966 -6.947 5.333 1.00 0.00 C ATOM 736 CZ2 TRP A 108 2.161 -9.029 3.432 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.475 -8.211 5.597 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.576 -9.240 4.650 1.00 0.00 C ATOM 0 H TRP A 108 3.748 -2.140 5.400 1.00 0.00 H new ATOM 0 HA TRP A 108 4.220 -4.837 5.943 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.368 -3.905 4.563 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.519 -3.466 3.317 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.087 -5.304 1.539 1.00 0.00 H new ATOM 0 HE1 TRP A 108 3.487 -7.796 1.202 1.00 0.00 H new ATOM 0 HE3 TRP A 108 1.885 -6.161 6.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 2.237 -9.823 2.703 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 1.005 -8.410 6.549 1.00 0.00 H new ATOM 0 HH2 TRP A 108 1.184 -10.218 4.887 1.00 0.00 H new ATOM 749 N LEU A 109 6.441 -3.434 3.994 1.00 0.00 N ATOM 750 CA LEU A 109 7.740 -3.625 3.358 1.00 0.00 C ATOM 751 C LEU A 109 8.831 -3.842 4.402 1.00 0.00 C ATOM 752 O LEU A 109 9.725 -4.667 4.216 1.00 0.00 O ATOM 753 CB LEU A 109 8.085 -2.416 2.487 1.00 0.00 C ATOM 754 CG LEU A 109 7.147 -2.147 1.310 1.00 0.00 C ATOM 755 CD1 LEU A 109 7.279 -0.706 0.840 1.00 0.00 C ATOM 756 CD2 LEU A 109 7.435 -3.110 0.167 1.00 0.00 C ATOM 0 H LEU A 109 6.109 -2.470 3.994 1.00 0.00 H new ATOM 0 HA LEU A 109 7.683 -4.514 2.730 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.103 -1.530 3.121 1.00 0.00 H new ATOM 0 HB3 LEU A 109 9.094 -2.550 2.098 1.00 0.00 H new ATOM 0 HG LEU A 109 6.122 -2.307 1.644 1.00 0.00 H new ATOM 0 HD11 LEU A 109 6.604 -0.533 0.002 1.00 0.00 H new ATOM 0 HD12 LEU A 109 7.023 -0.032 1.657 1.00 0.00 H new ATOM 0 HD13 LEU A 109 8.305 -0.519 0.524 1.00 0.00 H new ATOM 0 HD21 LEU A 109 6.758 -2.904 -0.662 1.00 0.00 H new ATOM 0 HD22 LEU A 109 8.465 -2.982 -0.166 1.00 0.00 H new ATOM 0 HD23 LEU A 109 7.288 -4.135 0.509 1.00 0.00 H new ATOM 768 N GLU A 110 8.748 -3.097 5.500 1.00 0.00 N ATOM 769 CA GLU A 110 9.728 -3.211 6.574 1.00 0.00 C ATOM 770 C GLU A 110 9.939 -4.670 6.967 1.00 0.00 C ATOM 771 O GLU A 110 11.042 -5.073 7.335 1.00 0.00 O ATOM 772 CB GLU A 110 9.278 -2.402 7.793 1.00 0.00 C ATOM 773 CG GLU A 110 9.617 -0.924 7.701 1.00 0.00 C ATOM 774 CD GLU A 110 11.075 -0.640 8.004 1.00 0.00 C ATOM 775 OE1 GLU A 110 11.728 -1.498 8.633 1.00 0.00 O ATOM 776 OE2 GLU A 110 11.564 0.440 7.611 1.00 0.00 O ATOM 0 H GLU A 110 8.014 -2.409 5.669 1.00 0.00 H new ATOM 0 HA GLU A 110 10.675 -2.811 6.211 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.200 -2.512 7.914 1.00 0.00 H new ATOM 0 HB3 GLU A 110 9.743 -2.818 8.687 1.00 0.00 H new ATOM 0 HG2 GLU A 110 9.381 -0.563 6.700 1.00 0.00 H new ATOM 0 HG3 GLU A 110 8.990 -0.367 8.397 1.00 0.00 H new ATOM 783 N VAL A 111 8.871 -5.458 6.888 1.00 0.00 N ATOM 784 CA VAL A 111 8.937 -6.872 7.234 1.00 0.00 C ATOM 785 C VAL A 111 8.972 -7.744 5.984 1.00 0.00 C ATOM 786 O VAL A 111 9.814 -8.634 5.858 1.00 0.00 O ATOM 787 CB VAL A 111 7.740 -7.293 8.107 1.00 0.00 C ATOM 788 CG1 VAL A 111 6.435 -7.107 7.348 1.00 0.00 C ATOM 789 CG2 VAL A 111 7.897 -8.734 8.568 1.00 0.00 C ATOM 0 H VAL A 111 7.950 -5.140 6.587 1.00 0.00 H new ATOM 0 HA VAL A 111 9.858 -7.016 7.799 1.00 0.00 H new ATOM 0 HB VAL A 111 7.714 -6.654 8.990 1.00 0.00 H new ATOM 0 HG11 VAL A 111 5.600 -7.409 7.980 1.00 0.00 H new ATOM 0 HG12 VAL A 111 6.320 -6.059 7.073 1.00 0.00 H new ATOM 0 HG13 VAL A 111 6.448 -7.720 6.446 1.00 0.00 H new ATOM 0 HG21 VAL A 111 7.042 -9.014 9.184 1.00 0.00 H new ATOM 0 HG22 VAL A 111 7.949 -9.390 7.699 1.00 0.00 H new ATOM 0 HG23 VAL A 111 8.812 -8.832 9.152 1.00 0.00 H new ATOM 799 N ARG A 112 8.053 -7.481 5.061 1.00 0.00 N ATOM 800 CA ARG A 112 7.978 -8.242 3.819 1.00 0.00 C ATOM 801 C ARG A 112 7.952 -7.310 2.611 1.00 0.00 C ATOM 802 O ARG A 112 6.988 -6.575 2.401 1.00 0.00 O ATOM 803 CB ARG A 112 6.734 -9.133 3.817 1.00 0.00 C ATOM 804 CG ARG A 112 6.965 -10.504 4.429 1.00 0.00 C ATOM 805 CD ARG A 112 5.660 -11.267 4.596 1.00 0.00 C ATOM 806 NE ARG A 112 5.858 -12.549 5.268 1.00 0.00 N ATOM 807 CZ ARG A 112 4.882 -13.222 5.868 1.00 0.00 C ATOM 808 NH1 ARG A 112 3.648 -12.738 5.879 1.00 0.00 N ATOM 809 NH2 ARG A 112 5.141 -14.381 6.459 1.00 0.00 N ATOM 0 H ARG A 112 7.350 -6.747 5.149 1.00 0.00 H new ATOM 0 HA ARG A 112 8.866 -8.870 3.752 1.00 0.00 H new ATOM 0 HB2 ARG A 112 5.937 -8.630 4.364 1.00 0.00 H new ATOM 0 HB3 ARG A 112 6.388 -9.256 2.791 1.00 0.00 H new ATOM 0 HG2 ARG A 112 7.644 -11.076 3.797 1.00 0.00 H new ATOM 0 HG3 ARG A 112 7.450 -10.394 5.399 1.00 0.00 H new ATOM 0 HD2 ARG A 112 4.957 -10.662 5.169 1.00 0.00 H new ATOM 0 HD3 ARG A 112 5.211 -11.436 3.617 1.00 0.00 H new ATOM 0 HE ARG A 112 6.796 -12.949 5.277 1.00 0.00 H new ATOM 0 HH11 ARG A 112 3.446 -11.847 5.426 1.00 0.00 H new ATOM 0 HH12 ARG A 112 2.901 -13.257 6.340 1.00 0.00 H new ATOM 0 HH21 ARG A 112 6.090 -14.756 6.453 1.00 0.00 H new ATOM 0 HH22 ARG A 112 4.392 -14.897 6.920 1.00 0.00 H new ATOM 823 N LYS A 113 9.019 -7.346 1.820 1.00 0.00 N ATOM 824 CA LYS A 113 9.120 -6.507 0.633 1.00 0.00 C ATOM 825 C LYS A 113 8.298 -7.085 -0.514 1.00 0.00 C ATOM 826 O LYS A 113 8.769 -7.171 -1.648 1.00 0.00 O ATOM 827 CB LYS A 113 10.583 -6.367 0.205 1.00 0.00 C ATOM 828 CG LYS A 113 11.423 -5.549 1.171 1.00 0.00 C ATOM 829 CD LYS A 113 12.909 -5.767 0.939 1.00 0.00 C ATOM 830 CE LYS A 113 13.411 -7.005 1.666 1.00 0.00 C ATOM 831 NZ LYS A 113 13.555 -6.769 3.129 1.00 0.00 N ATOM 0 H LYS A 113 9.827 -7.948 1.980 1.00 0.00 H new ATOM 0 HA LYS A 113 8.724 -5.522 0.881 1.00 0.00 H new ATOM 0 HB2 LYS A 113 11.021 -7.360 0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 113 10.622 -5.903 -0.780 1.00 0.00 H new ATOM 0 HG2 LYS A 113 11.187 -4.491 1.055 1.00 0.00 H new ATOM 0 HG3 LYS A 113 11.170 -5.821 2.196 1.00 0.00 H new ATOM 0 HD2 LYS A 113 13.100 -5.868 -0.129 1.00 0.00 H new ATOM 0 HD3 LYS A 113 13.464 -4.893 1.281 1.00 0.00 H new ATOM 0 HE2 LYS A 113 12.719 -7.830 1.498 1.00 0.00 H new ATOM 0 HE3 LYS A 113 14.373 -7.305 1.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 14.070 -7.563 3.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 14.083 -5.887 3.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 12.613 -6.692 3.563 1.00 0.00 H new ATOM 845 N VAL A 114 7.065 -7.479 -0.212 1.00 0.00 N ATOM 846 CA VAL A 114 6.175 -8.047 -1.218 1.00 0.00 C ATOM 847 C VAL A 114 4.795 -7.402 -1.159 1.00 0.00 C ATOM 848 O VAL A 114 4.522 -6.573 -0.290 1.00 0.00 O ATOM 849 CB VAL A 114 6.026 -9.570 -1.041 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.372 -10.260 -1.201 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.411 -9.890 0.313 1.00 0.00 C ATOM 0 H VAL A 114 6.659 -7.415 0.722 1.00 0.00 H new ATOM 0 HA VAL A 114 6.626 -7.844 -2.189 1.00 0.00 H new ATOM 0 HB VAL A 114 5.358 -9.946 -1.816 1.00 0.00 H new ATOM 0 HG11 VAL A 114 7.247 -11.335 -1.073 1.00 0.00 H new ATOM 0 HG12 VAL A 114 7.769 -10.057 -2.196 1.00 0.00 H new ATOM 0 HG13 VAL A 114 8.066 -9.883 -0.449 1.00 0.00 H new ATOM 0 HG21 VAL A 114 5.313 -10.970 0.422 1.00 0.00 H new ATOM 0 HG22 VAL A 114 6.052 -9.502 1.105 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.427 -9.427 0.384 1.00 0.00 H new ATOM 861 N CYS A 115 3.927 -7.788 -2.088 1.00 0.00 N ATOM 862 CA CYS A 115 2.574 -7.248 -2.143 1.00 0.00 C ATOM 863 C CYS A 115 1.602 -8.137 -1.372 1.00 0.00 C ATOM 864 O CYS A 115 1.489 -9.337 -1.621 1.00 0.00 O ATOM 865 CB CYS A 115 2.115 -7.112 -3.596 1.00 0.00 C ATOM 866 SG CYS A 115 0.663 -6.035 -3.819 1.00 0.00 S ATOM 0 H CYS A 115 4.137 -8.473 -2.814 1.00 0.00 H new ATOM 0 HA CYS A 115 2.584 -6.262 -1.679 1.00 0.00 H new ATOM 0 HB2 CYS A 115 2.940 -6.720 -4.191 1.00 0.00 H new ATOM 0 HB3 CYS A 115 1.883 -8.103 -3.987 1.00 0.00 H new ATOM 0 HG CYS A 115 0.758 -5.407 -4.953 1.00 0.00 H new ATOM 871 N PRO A 116 0.884 -7.535 -0.412 1.00 0.00 N ATOM 872 CA PRO A 116 -0.091 -8.253 0.414 1.00 0.00 C ATOM 873 C PRO A 116 -1.323 -8.676 -0.379 1.00 0.00 C ATOM 874 O PRO A 116 -2.290 -9.192 0.184 1.00 0.00 O ATOM 875 CB PRO A 116 -0.472 -7.227 1.485 1.00 0.00 C ATOM 876 CG PRO A 116 -0.209 -5.904 0.852 1.00 0.00 C ATOM 877 CD PRO A 116 0.968 -6.108 -0.061 1.00 0.00 C ATOM 0 HA PRO A 116 0.320 -9.179 0.817 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.518 -7.327 1.774 1.00 0.00 H new ATOM 0 HB3 PRO A 116 0.123 -7.359 2.389 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -1.080 -5.558 0.295 1.00 0.00 H new ATOM 0 HG3 PRO A 116 0.008 -5.147 1.606 1.00 0.00 H new ATOM 0 HD2 PRO A 116 0.906 -5.473 -0.944 1.00 0.00 H new ATOM 0 HD3 PRO A 116 1.908 -5.871 0.437 1.00 0.00 H new ATOM 885 N LEU A 117 -1.282 -8.456 -1.688 1.00 0.00 N ATOM 886 CA LEU A 117 -2.396 -8.816 -2.560 1.00 0.00 C ATOM 887 C LEU A 117 -2.001 -9.942 -3.510 1.00 0.00 C ATOM 888 O LEU A 117 -2.476 -11.071 -3.382 1.00 0.00 O ATOM 889 CB LEU A 117 -2.857 -7.597 -3.360 1.00 0.00 C ATOM 890 CG LEU A 117 -3.865 -6.681 -2.666 1.00 0.00 C ATOM 891 CD1 LEU A 117 -4.048 -5.393 -3.454 1.00 0.00 C ATOM 892 CD2 LEU A 117 -5.198 -7.393 -2.487 1.00 0.00 C ATOM 0 H LEU A 117 -0.490 -8.030 -2.170 1.00 0.00 H new ATOM 0 HA LEU A 117 -3.218 -9.164 -1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -1.979 -7.006 -3.622 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.297 -7.946 -4.295 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.476 -6.427 -1.680 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -4.769 -4.754 -2.944 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -3.093 -4.874 -3.529 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.414 -5.627 -4.454 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -5.903 -6.726 -1.991 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.592 -7.678 -3.462 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -5.055 -8.286 -1.879 1.00 0.00 H new ATOM 904 N CYS A 118 -1.129 -9.629 -4.461 1.00 0.00 N ATOM 905 CA CYS A 118 -0.668 -10.614 -5.432 1.00 0.00 C ATOM 906 C CYS A 118 0.434 -11.488 -4.840 1.00 0.00 C ATOM 907 O CYS A 118 0.692 -12.590 -5.321 1.00 0.00 O ATOM 908 CB CYS A 118 -0.159 -9.917 -6.695 1.00 0.00 C ATOM 909 SG CYS A 118 1.067 -8.607 -6.378 1.00 0.00 S ATOM 0 H CYS A 118 -0.726 -8.699 -4.581 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.512 -11.252 -5.693 1.00 0.00 H new ATOM 0 HB2 CYS A 118 0.284 -10.663 -7.355 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -1.007 -9.485 -7.226 1.00 0.00 H new ATOM 0 HG CYS A 118 0.568 -7.736 -5.552 1.00 0.00 H new ATOM 914 N ASN A 119 1.081 -10.986 -3.793 1.00 0.00 N ATOM 915 CA ASN A 119 2.156 -11.719 -3.135 1.00 0.00 C ATOM 916 C ASN A 119 3.304 -11.986 -4.103 1.00 0.00 C ATOM 917 O ASN A 119 3.746 -13.124 -4.259 1.00 0.00 O ATOM 918 CB ASN A 119 1.629 -13.042 -2.574 1.00 0.00 C ATOM 919 CG ASN A 119 2.690 -13.806 -1.805 1.00 0.00 C ATOM 920 OD1 ASN A 119 3.207 -13.328 -0.795 1.00 0.00 O ATOM 921 ND2 ASN A 119 3.019 -15.001 -2.281 1.00 0.00 N ATOM 0 H ASN A 119 0.879 -10.074 -3.382 1.00 0.00 H new ATOM 0 HA ASN A 119 2.531 -11.107 -2.315 1.00 0.00 H new ATOM 0 HB2 ASN A 119 0.781 -12.844 -1.919 1.00 0.00 H new ATOM 0 HB3 ASN A 119 1.261 -13.660 -3.393 1.00 0.00 H new ATOM 0 HD21 ASN A 119 3.726 -15.562 -1.806 1.00 0.00 H new ATOM 0 HD22 ASN A 119 2.565 -15.358 -3.122 1.00 0.00 H new ATOM 928 N MET A 120 3.784 -10.929 -4.750 1.00 0.00 N ATOM 929 CA MET A 120 4.882 -11.049 -5.701 1.00 0.00 C ATOM 930 C MET A 120 6.065 -10.184 -5.277 1.00 0.00 C ATOM 931 O MET A 120 5.903 -9.088 -4.741 1.00 0.00 O ATOM 932 CB MET A 120 4.418 -10.646 -7.102 1.00 0.00 C ATOM 933 CG MET A 120 4.455 -9.147 -7.348 1.00 0.00 C ATOM 934 SD MET A 120 3.794 -8.690 -8.962 1.00 0.00 S ATOM 935 CE MET A 120 5.210 -9.010 -10.010 1.00 0.00 C ATOM 0 H MET A 120 3.429 -9.980 -4.633 1.00 0.00 H new ATOM 0 HA MET A 120 5.203 -12.091 -5.718 1.00 0.00 H new ATOM 0 HB2 MET A 120 5.047 -11.142 -7.841 1.00 0.00 H new ATOM 0 HB3 MET A 120 3.401 -11.006 -7.256 1.00 0.00 H new ATOM 0 HG2 MET A 120 3.884 -8.641 -6.570 1.00 0.00 H new ATOM 0 HG3 MET A 120 5.484 -8.795 -7.268 1.00 0.00 H new ATOM 0 HE1 MET A 120 4.958 -8.775 -11.044 1.00 0.00 H new ATOM 0 HE2 MET A 120 6.047 -8.389 -9.690 1.00 0.00 H new ATOM 0 HE3 MET A 120 5.488 -10.061 -9.935 1.00 0.00 H new ATOM 945 N PRO A 121 7.285 -10.687 -5.522 1.00 0.00 N ATOM 946 CA PRO A 121 8.518 -9.976 -5.174 1.00 0.00 C ATOM 947 C PRO A 121 8.744 -8.744 -6.044 1.00 0.00 C ATOM 948 O PRO A 121 9.049 -8.859 -7.232 1.00 0.00 O ATOM 949 CB PRO A 121 9.611 -11.017 -5.427 1.00 0.00 C ATOM 950 CG PRO A 121 9.028 -11.939 -6.443 1.00 0.00 C ATOM 951 CD PRO A 121 7.552 -11.987 -6.159 1.00 0.00 C ATOM 0 HA PRO A 121 8.496 -9.600 -4.151 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.525 -10.550 -5.794 1.00 0.00 H new ATOM 0 HB3 PRO A 121 9.870 -11.549 -4.512 1.00 0.00 H new ATOM 0 HG2 PRO A 121 9.220 -11.578 -7.453 1.00 0.00 H new ATOM 0 HG3 PRO A 121 9.472 -12.932 -6.370 1.00 0.00 H new ATOM 0 HD2 PRO A 121 6.971 -12.114 -7.072 1.00 0.00 H new ATOM 0 HD3 PRO A 121 7.296 -12.817 -5.501 1.00 0.00 H new