USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 372 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 96 CYS SG : rot 155:sc= -1.03 USER MOD Set 1.2: A 98 HIS :FLIP no HE2:sc= -4.02! C(o=-9.6!,f=-6.4!) USER MOD Set 1.3: A 115 CYS SG : rot 47:sc= -0.336 USER MOD Set 1.4: A 118 CYS SG : rot -51:sc= -1.06 USER MOD Set 2.1: A 78 CYS SG : rot 130:sc= -0.706 USER MOD Set 2.2: A 81 CYS SG : rot -54:sc= -0.759 USER MOD Set 2.3: A 101 HIS : no HE2:sc= -0.0356 K(o=-2.7,f=-3.7) USER MOD Set 2.4: A 104 CYS SG : rot -167:sc= -1.24 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+ -174:sc= 0 (180deg=-0.00864) USER MOD Single : A 119 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 120 MET CE :methyl -150:sc= -0.0284 (180deg=-0.233) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -9.725 -1.542 -1.732 1.00 0.00 N ATOM 226 CA LEU A 77 -9.449 -1.196 -0.342 1.00 0.00 C ATOM 227 C LEU A 77 -8.057 -1.664 0.069 1.00 0.00 C ATOM 228 O LEU A 77 -7.531 -2.636 -0.475 1.00 0.00 O ATOM 229 CB LEU A 77 -10.501 -1.819 0.578 1.00 0.00 C ATOM 230 CG LEU A 77 -11.960 -1.567 0.196 1.00 0.00 C ATOM 231 CD1 LEU A 77 -12.860 -2.641 0.786 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.402 -0.186 0.658 1.00 0.00 C ATOM 0 HA LEU A 77 -9.490 -0.111 -0.248 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.335 -2.896 0.609 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.340 -1.442 1.588 1.00 0.00 H new ATOM 0 HG LEU A 77 -12.043 -1.609 -0.890 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -13.894 -2.445 0.503 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -12.559 -3.617 0.406 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -12.773 -2.632 1.872 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -13.443 -0.024 0.377 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -12.303 -0.116 1.741 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -11.777 0.573 0.187 1.00 0.00 H new ATOM 244 N CYS A 78 -7.465 -0.968 1.034 1.00 0.00 N ATOM 245 CA CYS A 78 -6.135 -1.312 1.520 1.00 0.00 C ATOM 246 C CYS A 78 -6.175 -2.584 2.362 1.00 0.00 C ATOM 247 O CYS A 78 -6.692 -2.585 3.479 1.00 0.00 O ATOM 248 CB CYS A 78 -5.556 -0.160 2.345 1.00 0.00 C ATOM 249 SG CYS A 78 -3.867 -0.459 2.957 1.00 0.00 S ATOM 0 H CYS A 78 -7.886 -0.162 1.495 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.495 -1.489 0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -5.556 0.744 1.736 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.211 0.029 3.196 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.113 0.560 2.666 1.00 0.00 H new ATOM 254 N ALA A 79 -5.627 -3.666 1.817 1.00 0.00 N ATOM 255 CA ALA A 79 -5.599 -4.943 2.518 1.00 0.00 C ATOM 256 C ALA A 79 -4.803 -4.840 3.815 1.00 0.00 C ATOM 257 O ALA A 79 -5.110 -5.514 4.799 1.00 0.00 O ATOM 258 CB ALA A 79 -5.013 -6.024 1.622 1.00 0.00 C ATOM 0 H ALA A 79 -5.197 -3.683 0.892 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.624 -5.213 2.772 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.998 -6.973 2.159 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -5.624 -6.124 0.725 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.996 -5.751 1.340 1.00 0.00 H new ATOM 264 N VAL A 80 -3.778 -3.994 3.809 1.00 0.00 N ATOM 265 CA VAL A 80 -2.938 -3.803 4.986 1.00 0.00 C ATOM 266 C VAL A 80 -3.769 -3.376 6.191 1.00 0.00 C ATOM 267 O VAL A 80 -3.713 -4.001 7.250 1.00 0.00 O ATOM 268 CB VAL A 80 -1.845 -2.748 4.729 1.00 0.00 C ATOM 269 CG1 VAL A 80 -0.949 -2.600 5.950 1.00 0.00 C ATOM 270 CG2 VAL A 80 -1.029 -3.115 3.499 1.00 0.00 C ATOM 0 H VAL A 80 -3.509 -3.430 3.003 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.465 -4.762 5.197 1.00 0.00 H new ATOM 0 HB VAL A 80 -2.327 -1.788 4.543 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -0.183 -1.851 5.750 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.548 -2.287 6.805 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.473 -3.556 6.170 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -0.262 -2.359 3.332 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.556 -4.085 3.652 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.684 -3.165 2.629 1.00 0.00 H new ATOM 280 N CYS A 81 -4.539 -2.306 6.022 1.00 0.00 N ATOM 281 CA CYS A 81 -5.383 -1.794 7.095 1.00 0.00 C ATOM 282 C CYS A 81 -6.860 -1.957 6.751 1.00 0.00 C ATOM 283 O CYS A 81 -7.715 -1.250 7.285 1.00 0.00 O ATOM 284 CB CYS A 81 -5.069 -0.320 7.360 1.00 0.00 C ATOM 285 SG CYS A 81 -5.486 0.789 5.977 1.00 0.00 S ATOM 0 H CYS A 81 -4.596 -1.777 5.152 1.00 0.00 H new ATOM 0 HA CYS A 81 -5.173 -2.371 7.995 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.614 0.003 8.247 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -4.007 -0.220 7.584 1.00 0.00 H new ATOM 0 HG CYS A 81 -4.916 0.361 4.890 1.00 0.00 H new ATOM 290 N LEU A 82 -7.153 -2.893 5.855 1.00 0.00 N ATOM 291 CA LEU A 82 -8.528 -3.150 5.438 1.00 0.00 C ATOM 292 C LEU A 82 -9.353 -1.867 5.464 1.00 0.00 C ATOM 293 O LEU A 82 -10.401 -1.806 6.107 1.00 0.00 O ATOM 294 CB LEU A 82 -9.168 -4.201 6.346 1.00 0.00 C ATOM 295 CG LEU A 82 -8.359 -5.479 6.569 1.00 0.00 C ATOM 296 CD1 LEU A 82 -8.722 -6.115 7.901 1.00 0.00 C ATOM 297 CD2 LEU A 82 -8.586 -6.460 5.428 1.00 0.00 C ATOM 0 H LEU A 82 -6.457 -3.487 5.403 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.508 -3.526 4.415 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -9.362 -3.744 7.316 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -10.135 -4.476 5.924 1.00 0.00 H new ATOM 0 HG LEU A 82 -7.301 -5.217 6.591 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -8.136 -7.023 8.042 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.507 -5.415 8.709 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.783 -6.363 7.909 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -8.002 -7.364 5.604 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.644 -6.716 5.374 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -8.274 -6.004 4.488 1.00 0.00 H new ATOM 309 N GLU A 83 -8.874 -0.847 4.760 1.00 0.00 N ATOM 310 CA GLU A 83 -9.570 0.434 4.702 1.00 0.00 C ATOM 311 C GLU A 83 -9.351 1.111 3.352 1.00 0.00 C ATOM 312 O GLU A 83 -8.233 1.144 2.837 1.00 0.00 O ATOM 313 CB GLU A 83 -9.091 1.351 5.829 1.00 0.00 C ATOM 314 CG GLU A 83 -9.813 1.125 7.147 1.00 0.00 C ATOM 315 CD GLU A 83 -9.245 1.963 8.275 1.00 0.00 C ATOM 316 OE1 GLU A 83 -8.954 3.154 8.042 1.00 0.00 O ATOM 317 OE2 GLU A 83 -9.091 1.426 9.392 1.00 0.00 O ATOM 0 H GLU A 83 -8.008 -0.882 4.222 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.636 0.245 4.826 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -8.022 1.200 5.979 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.226 2.389 5.524 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -10.870 1.359 7.022 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -9.750 0.070 7.415 1.00 0.00 H new ATOM 324 N ASP A 84 -10.425 1.649 2.786 1.00 0.00 N ATOM 325 CA ASP A 84 -10.351 2.327 1.497 1.00 0.00 C ATOM 326 C ASP A 84 -9.252 3.385 1.501 1.00 0.00 C ATOM 327 O ASP A 84 -8.705 3.722 2.551 1.00 0.00 O ATOM 328 CB ASP A 84 -11.696 2.972 1.158 1.00 0.00 C ATOM 329 CG ASP A 84 -11.868 4.330 1.810 1.00 0.00 C ATOM 330 OD1 ASP A 84 -11.343 5.321 1.263 1.00 0.00 O ATOM 331 OD2 ASP A 84 -12.526 4.401 2.869 1.00 0.00 O ATOM 0 H ASP A 84 -11.357 1.629 3.199 1.00 0.00 H new ATOM 0 HA ASP A 84 -10.111 1.584 0.737 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -11.782 3.078 0.077 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -12.503 2.313 1.479 1.00 0.00 H new ATOM 336 N PHE A 85 -8.934 3.904 0.320 1.00 0.00 N ATOM 337 CA PHE A 85 -7.899 4.922 0.187 1.00 0.00 C ATOM 338 C PHE A 85 -8.513 6.318 0.127 1.00 0.00 C ATOM 339 O PHE A 85 -9.618 6.501 -0.385 1.00 0.00 O ATOM 340 CB PHE A 85 -7.061 4.667 -1.068 1.00 0.00 C ATOM 341 CG PHE A 85 -6.582 3.249 -1.191 1.00 0.00 C ATOM 342 CD1 PHE A 85 -5.578 2.769 -0.366 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.136 2.396 -2.133 1.00 0.00 C ATOM 344 CE1 PHE A 85 -5.135 1.464 -0.476 1.00 0.00 C ATOM 345 CE2 PHE A 85 -6.697 1.091 -2.247 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.695 0.624 -1.419 1.00 0.00 C ATOM 0 H PHE A 85 -9.378 3.636 -0.558 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.254 4.865 1.064 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -7.653 4.920 -1.948 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -6.199 5.334 -1.061 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -5.136 3.422 0.372 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -7.919 2.755 -2.784 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -4.352 1.102 0.174 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -7.138 0.436 -2.984 1.00 0.00 H new ATOM 0 HZ PHE A 85 -5.350 -0.396 -1.509 1.00 0.00 H new ATOM 356 N LYS A 86 -7.789 7.299 0.654 1.00 0.00 N ATOM 357 CA LYS A 86 -8.260 8.679 0.661 1.00 0.00 C ATOM 358 C LYS A 86 -7.317 9.580 -0.131 1.00 0.00 C ATOM 359 O LYS A 86 -6.107 9.358 -0.185 1.00 0.00 O ATOM 360 CB LYS A 86 -8.383 9.190 2.098 1.00 0.00 C ATOM 361 CG LYS A 86 -9.288 8.338 2.971 1.00 0.00 C ATOM 362 CD LYS A 86 -9.509 8.975 4.333 1.00 0.00 C ATOM 363 CE LYS A 86 -10.583 8.242 5.123 1.00 0.00 C ATOM 364 NZ LYS A 86 -11.125 9.078 6.229 1.00 0.00 N ATOM 0 H LYS A 86 -6.873 7.164 1.082 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.241 8.704 0.187 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -7.391 9.229 2.547 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -8.765 10.211 2.080 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -10.248 8.198 2.474 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -8.847 7.349 3.098 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -8.575 8.969 4.895 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -9.798 10.018 4.206 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -11.394 7.955 4.454 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -10.168 7.322 5.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -11.854 8.543 6.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -10.356 9.331 6.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -11.544 9.945 5.836 1.00 0.00 H new ATOM 378 N PRO A 87 -7.882 10.622 -0.759 1.00 0.00 N ATOM 379 CA PRO A 87 -7.109 11.578 -1.558 1.00 0.00 C ATOM 380 C PRO A 87 -6.210 12.459 -0.697 1.00 0.00 C ATOM 381 O PRO A 87 -5.088 12.783 -1.085 1.00 0.00 O ATOM 382 CB PRO A 87 -8.188 12.422 -2.242 1.00 0.00 C ATOM 383 CG PRO A 87 -9.373 12.322 -1.345 1.00 0.00 C ATOM 384 CD PRO A 87 -9.318 10.947 -0.738 1.00 0.00 C ATOM 0 HA PRO A 87 -6.435 11.078 -2.253 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -7.866 13.457 -2.359 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -8.413 12.044 -3.239 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.344 13.091 -0.573 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -10.298 12.465 -1.903 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -9.717 10.939 0.276 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -9.901 10.229 -1.315 1.00 0.00 H new ATOM 392 N ARG A 88 -6.710 12.843 0.473 1.00 0.00 N ATOM 393 CA ARG A 88 -5.952 13.687 1.388 1.00 0.00 C ATOM 394 C ARG A 88 -4.538 13.146 1.581 1.00 0.00 C ATOM 395 O ARG A 88 -3.575 13.910 1.649 1.00 0.00 O ATOM 396 CB ARG A 88 -6.663 13.778 2.739 1.00 0.00 C ATOM 397 CG ARG A 88 -7.841 14.738 2.744 1.00 0.00 C ATOM 398 CD ARG A 88 -8.377 14.955 4.151 1.00 0.00 C ATOM 399 NE ARG A 88 -8.933 13.730 4.719 1.00 0.00 N ATOM 400 CZ ARG A 88 -9.239 13.590 6.004 1.00 0.00 C ATOM 401 NH1 ARG A 88 -9.043 14.592 6.849 1.00 0.00 N ATOM 402 NH2 ARG A 88 -9.741 12.444 6.446 1.00 0.00 N ATOM 0 H ARG A 88 -7.637 12.583 0.809 1.00 0.00 H new ATOM 0 HA ARG A 88 -5.885 14.684 0.952 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -7.013 12.786 3.023 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -5.946 14.093 3.497 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -7.535 15.694 2.319 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -8.634 14.346 2.108 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -7.575 15.321 4.792 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -9.146 15.727 4.131 1.00 0.00 H new ATOM 0 HE ARG A 88 -9.095 12.939 4.095 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -8.656 15.474 6.513 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -9.279 14.481 7.835 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -9.892 11.670 5.799 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -9.976 12.337 7.433 1.00 0.00 H new ATOM 416 N ASP A 89 -4.421 11.826 1.668 1.00 0.00 N ATOM 417 CA ASP A 89 -3.125 11.183 1.852 1.00 0.00 C ATOM 418 C ASP A 89 -2.599 10.634 0.530 1.00 0.00 C ATOM 419 O ASP A 89 -3.369 10.177 -0.314 1.00 0.00 O ATOM 420 CB ASP A 89 -3.233 10.056 2.880 1.00 0.00 C ATOM 421 CG ASP A 89 -3.254 10.573 4.306 1.00 0.00 C ATOM 422 OD1 ASP A 89 -3.790 11.678 4.529 1.00 0.00 O ATOM 423 OD2 ASP A 89 -2.734 9.871 5.198 1.00 0.00 O ATOM 0 H ASP A 89 -5.208 11.180 1.614 1.00 0.00 H new ATOM 0 HA ASP A 89 -2.423 11.932 2.218 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -4.140 9.482 2.691 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -2.392 9.373 2.756 1.00 0.00 H new ATOM 428 N GLU A 90 -1.281 10.682 0.358 1.00 0.00 N ATOM 429 CA GLU A 90 -0.653 10.191 -0.863 1.00 0.00 C ATOM 430 C GLU A 90 -0.744 8.670 -0.948 1.00 0.00 C ATOM 431 O GLU A 90 -0.481 7.966 0.028 1.00 0.00 O ATOM 432 CB GLU A 90 0.812 10.630 -0.921 1.00 0.00 C ATOM 433 CG GLU A 90 0.993 12.118 -1.165 1.00 0.00 C ATOM 434 CD GLU A 90 2.272 12.658 -0.555 1.00 0.00 C ATOM 435 OE1 GLU A 90 3.362 12.215 -0.971 1.00 0.00 O ATOM 436 OE2 GLU A 90 2.181 13.525 0.340 1.00 0.00 O ATOM 0 H GLU A 90 -0.629 11.055 1.048 1.00 0.00 H new ATOM 0 HA GLU A 90 -1.186 10.617 -1.713 1.00 0.00 H new ATOM 0 HB2 GLU A 90 1.300 10.362 0.016 1.00 0.00 H new ATOM 0 HB3 GLU A 90 1.317 10.077 -1.713 1.00 0.00 H new ATOM 0 HG2 GLU A 90 0.998 12.308 -2.238 1.00 0.00 H new ATOM 0 HG3 GLU A 90 0.141 12.657 -0.750 1.00 0.00 H new ATOM 443 N LEU A 91 -1.118 8.170 -2.120 1.00 0.00 N ATOM 444 CA LEU A 91 -1.245 6.733 -2.333 1.00 0.00 C ATOM 445 C LEU A 91 -0.239 6.246 -3.372 1.00 0.00 C ATOM 446 O LEU A 91 -0.158 6.786 -4.474 1.00 0.00 O ATOM 447 CB LEU A 91 -2.666 6.387 -2.782 1.00 0.00 C ATOM 448 CG LEU A 91 -3.792 6.848 -1.857 1.00 0.00 C ATOM 449 CD1 LEU A 91 -5.123 6.843 -2.593 1.00 0.00 C ATOM 450 CD2 LEU A 91 -3.862 5.965 -0.619 1.00 0.00 C ATOM 0 H LEU A 91 -1.339 8.739 -2.938 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.037 6.231 -1.388 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -2.831 6.823 -3.767 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -2.736 5.305 -2.896 1.00 0.00 H new ATOM 0 HG LEU A 91 -3.579 7.869 -1.539 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -5.913 7.174 -1.919 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -5.069 7.518 -3.447 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -5.342 5.834 -2.941 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -4.669 6.308 0.028 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -4.050 4.934 -0.918 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -2.917 6.020 -0.079 1.00 0.00 H new ATOM 462 N GLY A 92 0.525 5.219 -3.012 1.00 0.00 N ATOM 463 CA GLY A 92 1.514 4.675 -3.924 1.00 0.00 C ATOM 464 C GLY A 92 1.007 3.455 -4.668 1.00 0.00 C ATOM 465 O GLY A 92 0.849 2.384 -4.081 1.00 0.00 O ATOM 0 H GLY A 92 0.477 4.754 -2.105 1.00 0.00 H new ATOM 0 HA2 GLY A 92 1.801 5.442 -4.643 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.412 4.409 -3.366 1.00 0.00 H new ATOM 469 N ILE A 93 0.752 3.617 -5.962 1.00 0.00 N ATOM 470 CA ILE A 93 0.259 2.520 -6.786 1.00 0.00 C ATOM 471 C ILE A 93 1.408 1.651 -7.288 1.00 0.00 C ATOM 472 O ILE A 93 2.255 2.109 -8.056 1.00 0.00 O ATOM 473 CB ILE A 93 -0.543 3.039 -7.993 1.00 0.00 C ATOM 474 CG1 ILE A 93 -1.765 3.830 -7.520 1.00 0.00 C ATOM 475 CG2 ILE A 93 -0.967 1.882 -8.885 1.00 0.00 C ATOM 476 CD1 ILE A 93 -1.500 5.310 -7.356 1.00 0.00 C ATOM 0 H ILE A 93 0.879 4.497 -6.462 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.398 1.921 -6.155 1.00 0.00 H new ATOM 0 HB ILE A 93 0.095 3.705 -8.574 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -2.576 3.691 -8.235 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -2.105 3.422 -6.568 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -1.533 2.266 -9.734 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -0.082 1.358 -9.246 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -1.590 1.193 -8.315 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -2.409 5.807 -7.019 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -0.711 5.459 -6.619 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -1.189 5.732 -8.312 1.00 0.00 H new ATOM 488 N CYS A 94 1.428 0.397 -6.851 1.00 0.00 N ATOM 489 CA CYS A 94 2.472 -0.537 -7.257 1.00 0.00 C ATOM 490 C CYS A 94 2.286 -0.962 -8.710 1.00 0.00 C ATOM 491 O CYS A 94 1.194 -0.879 -9.272 1.00 0.00 O ATOM 492 CB CYS A 94 2.466 -1.767 -6.349 1.00 0.00 C ATOM 493 SG CYS A 94 3.273 -1.509 -4.751 1.00 0.00 S ATOM 0 H CYS A 94 0.734 0.004 -6.216 1.00 0.00 H new ATOM 0 HA CYS A 94 3.433 -0.031 -7.165 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.434 -2.074 -6.178 1.00 0.00 H new ATOM 0 HB3 CYS A 94 2.961 -2.589 -6.866 1.00 0.00 H new ATOM 0 HG CYS A 94 3.215 -2.605 -4.054 1.00 0.00 H new ATOM 499 N PRO A 95 3.378 -1.428 -9.335 1.00 0.00 N ATOM 500 CA PRO A 95 3.361 -1.874 -10.732 1.00 0.00 C ATOM 501 C PRO A 95 2.582 -3.172 -10.916 1.00 0.00 C ATOM 502 O PRO A 95 2.530 -3.726 -12.014 1.00 0.00 O ATOM 503 CB PRO A 95 4.842 -2.089 -11.053 1.00 0.00 C ATOM 504 CG PRO A 95 5.480 -2.364 -9.735 1.00 0.00 C ATOM 505 CD PRO A 95 4.713 -1.555 -8.727 1.00 0.00 C ATOM 0 HA PRO A 95 2.870 -1.153 -11.385 1.00 0.00 H new ATOM 0 HB2 PRO A 95 4.981 -2.923 -11.741 1.00 0.00 H new ATOM 0 HB3 PRO A 95 5.276 -1.209 -11.527 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.439 -3.427 -9.496 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.532 -2.080 -9.744 1.00 0.00 H new ATOM 0 HD2 PRO A 95 4.668 -2.056 -7.760 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.173 -0.581 -8.560 1.00 0.00 H new ATOM 513 N CYS A 96 1.977 -3.652 -9.835 1.00 0.00 N ATOM 514 CA CYS A 96 1.200 -4.885 -9.877 1.00 0.00 C ATOM 515 C CYS A 96 -0.294 -4.590 -9.780 1.00 0.00 C ATOM 516 O CYS A 96 -1.056 -5.368 -9.205 1.00 0.00 O ATOM 517 CB CYS A 96 1.622 -5.817 -8.739 1.00 0.00 C ATOM 518 SG CYS A 96 1.489 -5.074 -7.081 1.00 0.00 S ATOM 0 H CYS A 96 2.010 -3.206 -8.918 1.00 0.00 H new ATOM 0 HA CYS A 96 1.394 -5.376 -10.831 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.007 -6.716 -8.773 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.653 -6.130 -8.903 1.00 0.00 H new ATOM 0 HG CYS A 96 1.348 -6.014 -6.194 1.00 0.00 H new ATOM 523 N LYS A 97 -0.707 -3.461 -10.345 1.00 0.00 N ATOM 524 CA LYS A 97 -2.109 -3.062 -10.325 1.00 0.00 C ATOM 525 C LYS A 97 -2.668 -3.111 -8.907 1.00 0.00 C ATOM 526 O LYS A 97 -3.799 -3.548 -8.689 1.00 0.00 O ATOM 527 CB LYS A 97 -2.932 -3.971 -11.241 1.00 0.00 C ATOM 528 CG LYS A 97 -3.028 -3.468 -12.671 1.00 0.00 C ATOM 529 CD LYS A 97 -4.346 -3.866 -13.315 1.00 0.00 C ATOM 530 CE LYS A 97 -4.235 -5.206 -14.027 1.00 0.00 C ATOM 531 NZ LYS A 97 -4.550 -6.344 -13.120 1.00 0.00 N ATOM 0 H LYS A 97 -0.089 -2.805 -10.823 1.00 0.00 H new ATOM 0 HA LYS A 97 -2.175 -2.036 -10.687 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -2.489 -4.967 -11.244 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.937 -4.071 -10.832 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -2.929 -2.383 -12.683 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -2.200 -3.870 -13.255 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -5.123 -3.921 -12.553 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -4.651 -3.099 -14.026 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -4.915 -5.222 -14.879 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -3.226 -5.325 -14.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -4.463 -7.239 -13.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -3.886 -6.344 -12.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -5.522 -6.245 -12.763 1.00 0.00 H new ATOM 545 N HIS A 98 -1.870 -2.658 -7.945 1.00 0.00 N ATOM 546 CA HIS A 98 -2.287 -2.649 -6.547 1.00 0.00 C ATOM 547 C HIS A 98 -1.837 -1.365 -5.855 1.00 0.00 C ATOM 548 O HIS A 98 -0.665 -0.997 -5.911 1.00 0.00 O ATOM 549 CB HIS A 98 -1.717 -3.863 -5.815 1.00 0.00 C ATOM 550 CG HIS A 98 -2.441 -5.139 -6.117 1.00 0.00 C ATOM 551 ND1 HIS A 98 -3.741 -5.371 -6.412 1.00 0.00 N flip ATOM 552 CD2 HIS A 98 -1.820 -6.370 -6.136 1.00 0.00 C flip ATOM 553 CE1 HIS A 98 -3.881 -6.723 -6.603 1.00 0.00 C flip ATOM 554 NE2 HIS A 98 -2.707 -7.304 -6.431 1.00 0.00 N flip ATOM 0 H HIS A 98 -0.932 -2.293 -8.108 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.376 -2.695 -6.518 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.667 -3.979 -6.083 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.753 -3.680 -4.741 1.00 0.00 H new ATOM 0 HD1 HIS A 98 -4.480 -4.671 -6.480 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -0.772 -6.544 -5.940 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -4.801 -7.230 -6.853 1.00 0.00 H new ATOM 562 N ALA A 99 -2.778 -0.689 -5.205 1.00 0.00 N ATOM 563 CA ALA A 99 -2.479 0.552 -4.501 1.00 0.00 C ATOM 564 C ALA A 99 -2.479 0.341 -2.991 1.00 0.00 C ATOM 565 O ALA A 99 -3.234 -0.479 -2.469 1.00 0.00 O ATOM 566 CB ALA A 99 -3.480 1.632 -4.886 1.00 0.00 C ATOM 0 H ALA A 99 -3.754 -0.980 -5.151 1.00 0.00 H new ATOM 0 HA ALA A 99 -1.481 0.876 -4.795 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -3.245 2.553 -4.353 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -3.427 1.811 -5.960 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -4.486 1.307 -4.621 1.00 0.00 H new ATOM 572 N PHE A 100 -1.627 1.086 -2.294 1.00 0.00 N ATOM 573 CA PHE A 100 -1.528 0.979 -0.843 1.00 0.00 C ATOM 574 C PHE A 100 -1.094 2.306 -0.228 1.00 0.00 C ATOM 575 O PHE A 100 -0.413 3.107 -0.870 1.00 0.00 O ATOM 576 CB PHE A 100 -0.538 -0.123 -0.459 1.00 0.00 C ATOM 577 CG PHE A 100 -0.885 -1.467 -1.032 1.00 0.00 C ATOM 578 CD1 PHE A 100 -1.850 -2.262 -0.435 1.00 0.00 C ATOM 579 CD2 PHE A 100 -0.244 -1.936 -2.168 1.00 0.00 C ATOM 580 CE1 PHE A 100 -2.172 -3.499 -0.961 1.00 0.00 C ATOM 581 CE2 PHE A 100 -0.562 -3.172 -2.698 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.526 -3.955 -2.093 1.00 0.00 C ATOM 0 H PHE A 100 -0.995 1.770 -2.711 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.514 0.724 -0.454 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.459 0.161 -0.797 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.496 -0.200 0.627 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -2.357 -1.911 0.452 1.00 0.00 H new ATOM 0 HD2 PHE A 100 0.512 -1.329 -2.644 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -2.928 -4.108 -0.487 1.00 0.00 H new ATOM 0 HE2 PHE A 100 -0.057 -3.526 -3.585 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.774 -4.922 -2.505 1.00 0.00 H new ATOM 592 N HIS A 101 -1.493 2.532 1.019 1.00 0.00 N ATOM 593 CA HIS A 101 -1.145 3.762 1.722 1.00 0.00 C ATOM 594 C HIS A 101 0.369 3.917 1.829 1.00 0.00 C ATOM 595 O HIS A 101 1.065 3.012 2.289 1.00 0.00 O ATOM 596 CB HIS A 101 -1.770 3.771 3.118 1.00 0.00 C ATOM 597 CG HIS A 101 -3.260 3.919 3.106 1.00 0.00 C ATOM 598 ND1 HIS A 101 -4.116 2.961 3.608 1.00 0.00 N ATOM 599 CD2 HIS A 101 -4.046 4.922 2.650 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.364 3.368 3.460 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.349 4.556 2.881 1.00 0.00 N ATOM 0 H HIS A 101 -2.057 1.880 1.564 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.539 4.602 1.150 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.509 2.845 3.630 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.337 4.587 3.696 1.00 0.00 H new ATOM 0 HD1 HIS A 101 -3.830 2.077 4.028 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.711 5.840 2.190 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.246 2.823 3.761 1.00 0.00 H new ATOM 609 N ARG A 102 0.872 5.070 1.401 1.00 0.00 N ATOM 610 CA ARG A 102 2.304 5.343 1.446 1.00 0.00 C ATOM 611 C ARG A 102 2.924 4.782 2.722 1.00 0.00 C ATOM 612 O ARG A 102 4.054 4.293 2.714 1.00 0.00 O ATOM 613 CB ARG A 102 2.561 6.849 1.361 1.00 0.00 C ATOM 614 CG ARG A 102 2.641 7.373 -0.063 1.00 0.00 C ATOM 615 CD ARG A 102 4.058 7.294 -0.607 1.00 0.00 C ATOM 616 NE ARG A 102 4.095 7.429 -2.061 1.00 0.00 N ATOM 617 CZ ARG A 102 5.213 7.369 -2.777 1.00 0.00 C ATOM 618 NH1 ARG A 102 6.379 7.177 -2.176 1.00 0.00 N ATOM 619 NH2 ARG A 102 5.165 7.500 -4.096 1.00 0.00 N ATOM 0 H ARG A 102 0.309 5.830 1.019 1.00 0.00 H new ATOM 0 HA ARG A 102 2.769 4.853 0.590 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.766 7.375 1.889 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.493 7.080 1.877 1.00 0.00 H new ATOM 0 HG2 ARG A 102 1.972 6.796 -0.702 1.00 0.00 H new ATOM 0 HG3 ARG A 102 2.296 8.407 -0.091 1.00 0.00 H new ATOM 0 HD2 ARG A 102 4.664 8.079 -0.155 1.00 0.00 H new ATOM 0 HD3 ARG A 102 4.504 6.342 -0.320 1.00 0.00 H new ATOM 0 HE ARG A 102 3.214 7.577 -2.554 1.00 0.00 H new ATOM 0 HH11 ARG A 102 6.419 7.075 -1.162 1.00 0.00 H new ATOM 0 HH12 ARG A 102 7.236 7.131 -2.728 1.00 0.00 H new ATOM 0 HH21 ARG A 102 4.269 7.647 -4.562 1.00 0.00 H new ATOM 0 HH22 ARG A 102 6.024 7.454 -4.645 1.00 0.00 H new ATOM 633 N LYS A 103 2.177 4.856 3.819 1.00 0.00 N ATOM 634 CA LYS A 103 2.651 4.355 5.104 1.00 0.00 C ATOM 635 C LYS A 103 2.510 2.839 5.182 1.00 0.00 C ATOM 636 O LYS A 103 3.485 2.125 5.419 1.00 0.00 O ATOM 637 CB LYS A 103 1.875 5.011 6.248 1.00 0.00 C ATOM 638 CG LYS A 103 2.213 4.444 7.616 1.00 0.00 C ATOM 639 CD LYS A 103 3.600 4.871 8.069 1.00 0.00 C ATOM 640 CE LYS A 103 3.961 4.256 9.412 1.00 0.00 C ATOM 641 NZ LYS A 103 3.232 4.908 10.535 1.00 0.00 N ATOM 0 H LYS A 103 1.240 5.259 3.844 1.00 0.00 H new ATOM 0 HA LYS A 103 3.707 4.609 5.198 1.00 0.00 H new ATOM 0 HB2 LYS A 103 2.079 6.082 6.247 1.00 0.00 H new ATOM 0 HB3 LYS A 103 0.807 4.890 6.068 1.00 0.00 H new ATOM 0 HG2 LYS A 103 1.473 4.779 8.343 1.00 0.00 H new ATOM 0 HG3 LYS A 103 2.159 3.356 7.584 1.00 0.00 H new ATOM 0 HD2 LYS A 103 4.336 4.573 7.322 1.00 0.00 H new ATOM 0 HD3 LYS A 103 3.642 5.958 8.142 1.00 0.00 H new ATOM 0 HE2 LYS A 103 3.729 3.191 9.398 1.00 0.00 H new ATOM 0 HE3 LYS A 103 5.035 4.346 9.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 3.506 4.460 11.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 3.473 5.919 10.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 2.207 4.800 10.393 1.00 0.00 H new ATOM 655 N CYS A 104 1.290 2.352 4.981 1.00 0.00 N ATOM 656 CA CYS A 104 1.021 0.920 5.027 1.00 0.00 C ATOM 657 C CYS A 104 2.032 0.148 4.185 1.00 0.00 C ATOM 658 O CYS A 104 2.447 -0.954 4.547 1.00 0.00 O ATOM 659 CB CYS A 104 -0.398 0.630 4.533 1.00 0.00 C ATOM 660 SG CYS A 104 -1.710 1.228 5.646 1.00 0.00 S ATOM 0 H CYS A 104 0.472 2.928 4.785 1.00 0.00 H new ATOM 0 HA CYS A 104 1.112 0.592 6.063 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.531 1.089 3.553 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.512 -0.446 4.400 1.00 0.00 H new ATOM 0 HG CYS A 104 -2.848 0.706 5.296 1.00 0.00 H new ATOM 665 N LEU A 105 2.426 0.734 3.060 1.00 0.00 N ATOM 666 CA LEU A 105 3.390 0.102 2.165 1.00 0.00 C ATOM 667 C LEU A 105 4.793 0.137 2.764 1.00 0.00 C ATOM 668 O LEU A 105 5.389 -0.906 3.032 1.00 0.00 O ATOM 669 CB LEU A 105 3.386 0.801 0.805 1.00 0.00 C ATOM 670 CG LEU A 105 4.016 0.023 -0.351 1.00 0.00 C ATOM 671 CD1 LEU A 105 3.171 -1.191 -0.701 1.00 0.00 C ATOM 672 CD2 LEU A 105 4.191 0.922 -1.567 1.00 0.00 C ATOM 0 H LEU A 105 2.093 1.645 2.746 1.00 0.00 H new ATOM 0 HA LEU A 105 3.098 -0.940 2.032 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.354 1.033 0.541 1.00 0.00 H new ATOM 0 HB3 LEU A 105 3.910 1.751 0.906 1.00 0.00 H new ATOM 0 HG LEU A 105 5.000 -0.324 -0.036 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.635 -1.732 -1.526 1.00 0.00 H new ATOM 0 HD12 LEU A 105 3.098 -1.846 0.167 1.00 0.00 H new ATOM 0 HD13 LEU A 105 2.173 -0.867 -0.996 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.641 0.351 -2.380 1.00 0.00 H new ATOM 0 HD22 LEU A 105 3.219 1.300 -1.883 1.00 0.00 H new ATOM 0 HD23 LEU A 105 4.839 1.760 -1.310 1.00 0.00 H new ATOM 684 N ILE A 106 5.312 1.342 2.972 1.00 0.00 N ATOM 685 CA ILE A 106 6.643 1.512 3.542 1.00 0.00 C ATOM 686 C ILE A 106 6.809 0.680 4.808 1.00 0.00 C ATOM 687 O ILE A 106 7.880 0.132 5.069 1.00 0.00 O ATOM 688 CB ILE A 106 6.930 2.989 3.870 1.00 0.00 C ATOM 689 CG1 ILE A 106 6.825 3.845 2.607 1.00 0.00 C ATOM 690 CG2 ILE A 106 8.307 3.133 4.501 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.633 5.319 2.889 1.00 0.00 C ATOM 0 H ILE A 106 4.831 2.215 2.754 1.00 0.00 H new ATOM 0 HA ILE A 106 7.354 1.170 2.790 1.00 0.00 H new ATOM 0 HB ILE A 106 6.185 3.338 4.585 1.00 0.00 H new ATOM 0 HG12 ILE A 106 7.728 3.712 2.012 1.00 0.00 H new ATOM 0 HG13 ILE A 106 5.991 3.487 2.004 1.00 0.00 H new ATOM 0 HG21 ILE A 106 8.496 4.182 4.727 1.00 0.00 H new ATOM 0 HG22 ILE A 106 8.348 2.550 5.421 1.00 0.00 H new ATOM 0 HG23 ILE A 106 9.065 2.770 3.807 1.00 0.00 H new ATOM 0 HD11 ILE A 106 6.567 5.864 1.947 1.00 0.00 H new ATOM 0 HD12 ILE A 106 5.714 5.464 3.458 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.479 5.692 3.466 1.00 0.00 H new ATOM 703 N LYS A 107 5.740 0.586 5.592 1.00 0.00 N ATOM 704 CA LYS A 107 5.764 -0.182 6.831 1.00 0.00 C ATOM 705 C LYS A 107 5.678 -1.678 6.545 1.00 0.00 C ATOM 706 O LYS A 107 6.434 -2.471 7.106 1.00 0.00 O ATOM 707 CB LYS A 107 4.609 0.241 7.741 1.00 0.00 C ATOM 708 CG LYS A 107 4.904 0.064 9.221 1.00 0.00 C ATOM 709 CD LYS A 107 4.721 -1.380 9.656 1.00 0.00 C ATOM 710 CE LYS A 107 5.369 -1.641 11.008 1.00 0.00 C ATOM 711 NZ LYS A 107 4.950 -2.951 11.580 1.00 0.00 N ATOM 0 H LYS A 107 4.845 1.033 5.391 1.00 0.00 H new ATOM 0 HA LYS A 107 6.708 0.020 7.336 1.00 0.00 H new ATOM 0 HB2 LYS A 107 4.371 1.287 7.549 1.00 0.00 H new ATOM 0 HB3 LYS A 107 3.723 -0.340 7.484 1.00 0.00 H new ATOM 0 HG2 LYS A 107 5.926 0.381 9.430 1.00 0.00 H new ATOM 0 HG3 LYS A 107 4.245 0.707 9.804 1.00 0.00 H new ATOM 0 HD2 LYS A 107 3.658 -1.613 9.710 1.00 0.00 H new ATOM 0 HD3 LYS A 107 5.155 -2.044 8.909 1.00 0.00 H new ATOM 0 HE2 LYS A 107 6.454 -1.622 10.901 1.00 0.00 H new ATOM 0 HE3 LYS A 107 5.103 -0.841 11.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 5.413 -3.092 12.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 3.918 -2.960 11.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 5.227 -3.717 10.933 1.00 0.00 H new ATOM 725 N TRP A 108 4.753 -2.056 5.670 1.00 0.00 N ATOM 726 CA TRP A 108 4.570 -3.457 5.309 1.00 0.00 C ATOM 727 C TRP A 108 5.852 -4.041 4.726 1.00 0.00 C ATOM 728 O TRP A 108 6.196 -5.194 4.989 1.00 0.00 O ATOM 729 CB TRP A 108 3.426 -3.600 4.304 1.00 0.00 C ATOM 730 CG TRP A 108 3.310 -4.979 3.728 1.00 0.00 C ATOM 731 CD1 TRP A 108 3.834 -5.421 2.547 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.626 -6.095 4.309 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.516 -6.745 2.358 1.00 0.00 N ATOM 734 CE2 TRP A 108 2.777 -7.182 3.425 1.00 0.00 C ATOM 735 CE3 TRP A 108 1.903 -6.283 5.490 1.00 0.00 C ATOM 736 CZ2 TRP A 108 2.229 -8.435 3.686 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.360 -7.527 5.748 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.526 -8.590 4.850 1.00 0.00 C ATOM 0 H TRP A 108 4.118 -1.412 5.198 1.00 0.00 H new ATOM 0 HA TRP A 108 4.320 -4.010 6.214 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.488 -3.338 4.793 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.573 -2.887 3.493 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.413 -4.819 1.862 1.00 0.00 H new ATOM 0 HE1 TRP A 108 3.787 -7.310 1.553 1.00 0.00 H new ATOM 0 HE3 TRP A 108 1.771 -5.470 6.189 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 2.354 -9.255 2.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 0.798 -7.683 6.657 1.00 0.00 H new ATOM 0 HH2 TRP A 108 1.090 -9.551 5.081 1.00 0.00 H new ATOM 749 N LEU A 109 6.555 -3.240 3.934 1.00 0.00 N ATOM 750 CA LEU A 109 7.801 -3.678 3.313 1.00 0.00 C ATOM 751 C LEU A 109 8.830 -4.063 4.371 1.00 0.00 C ATOM 752 O LEU A 109 9.732 -4.858 4.112 1.00 0.00 O ATOM 753 CB LEU A 109 8.363 -2.574 2.416 1.00 0.00 C ATOM 754 CG LEU A 109 7.536 -2.231 1.176 1.00 0.00 C ATOM 755 CD1 LEU A 109 8.091 -0.992 0.491 1.00 0.00 C ATOM 756 CD2 LEU A 109 7.508 -3.408 0.212 1.00 0.00 C ATOM 0 H LEU A 109 6.284 -2.283 3.706 1.00 0.00 H new ATOM 0 HA LEU A 109 7.586 -4.557 2.705 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.476 -1.670 3.014 1.00 0.00 H new ATOM 0 HB3 LEU A 109 9.361 -2.869 2.092 1.00 0.00 H new ATOM 0 HG LEU A 109 6.514 -2.020 1.491 1.00 0.00 H new ATOM 0 HD11 LEU A 109 7.490 -0.763 -0.389 1.00 0.00 H new ATOM 0 HD12 LEU A 109 8.059 -0.149 1.182 1.00 0.00 H new ATOM 0 HD13 LEU A 109 9.122 -1.174 0.189 1.00 0.00 H new ATOM 0 HD21 LEU A 109 6.915 -3.146 -0.665 1.00 0.00 H new ATOM 0 HD22 LEU A 109 8.525 -3.650 -0.097 1.00 0.00 H new ATOM 0 HD23 LEU A 109 7.064 -4.272 0.706 1.00 0.00 H new ATOM 768 N GLU A 110 8.686 -3.494 5.564 1.00 0.00 N ATOM 769 CA GLU A 110 9.604 -3.779 6.661 1.00 0.00 C ATOM 770 C GLU A 110 9.578 -5.262 7.020 1.00 0.00 C ATOM 771 O GLU A 110 10.593 -5.952 6.927 1.00 0.00 O ATOM 772 CB GLU A 110 9.242 -2.940 7.889 1.00 0.00 C ATOM 773 CG GLU A 110 9.341 -1.442 7.652 1.00 0.00 C ATOM 774 CD GLU A 110 10.756 -0.919 7.804 1.00 0.00 C ATOM 775 OE1 GLU A 110 11.665 -1.464 7.144 1.00 0.00 O ATOM 776 OE2 GLU A 110 10.954 0.036 8.584 1.00 0.00 O ATOM 0 H GLU A 110 7.944 -2.834 5.795 1.00 0.00 H new ATOM 0 HA GLU A 110 10.611 -3.519 6.335 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.226 -3.184 8.199 1.00 0.00 H new ATOM 0 HB3 GLU A 110 9.901 -3.214 8.713 1.00 0.00 H new ATOM 0 HG2 GLU A 110 8.978 -1.212 6.650 1.00 0.00 H new ATOM 0 HG3 GLU A 110 8.689 -0.923 8.354 1.00 0.00 H new ATOM 783 N VAL A 111 8.410 -5.745 7.432 1.00 0.00 N ATOM 784 CA VAL A 111 8.251 -7.146 7.805 1.00 0.00 C ATOM 785 C VAL A 111 8.248 -8.045 6.574 1.00 0.00 C ATOM 786 O VAL A 111 8.704 -9.187 6.626 1.00 0.00 O ATOM 787 CB VAL A 111 6.948 -7.371 8.596 1.00 0.00 C ATOM 788 CG1 VAL A 111 7.010 -6.662 9.940 1.00 0.00 C ATOM 789 CG2 VAL A 111 5.748 -6.900 7.789 1.00 0.00 C ATOM 0 H VAL A 111 7.560 -5.187 7.516 1.00 0.00 H new ATOM 0 HA VAL A 111 9.100 -7.404 8.437 1.00 0.00 H new ATOM 0 HB VAL A 111 6.835 -8.439 8.782 1.00 0.00 H new ATOM 0 HG11 VAL A 111 6.081 -6.832 10.484 1.00 0.00 H new ATOM 0 HG12 VAL A 111 7.847 -7.053 10.519 1.00 0.00 H new ATOM 0 HG13 VAL A 111 7.147 -5.592 9.781 1.00 0.00 H new ATOM 0 HG21 VAL A 111 4.836 -7.066 8.362 1.00 0.00 H new ATOM 0 HG22 VAL A 111 5.851 -5.837 7.571 1.00 0.00 H new ATOM 0 HG23 VAL A 111 5.696 -7.459 6.855 1.00 0.00 H new ATOM 799 N ARG A 112 7.731 -7.522 5.467 1.00 0.00 N ATOM 800 CA ARG A 112 7.668 -8.278 4.222 1.00 0.00 C ATOM 801 C ARG A 112 7.725 -7.345 3.016 1.00 0.00 C ATOM 802 O ARG A 112 6.780 -6.603 2.746 1.00 0.00 O ATOM 803 CB ARG A 112 6.388 -9.115 4.173 1.00 0.00 C ATOM 804 CG ARG A 112 6.533 -10.487 4.810 1.00 0.00 C ATOM 805 CD ARG A 112 5.239 -11.281 4.723 1.00 0.00 C ATOM 806 NE ARG A 112 5.292 -12.503 5.521 1.00 0.00 N ATOM 807 CZ ARG A 112 4.544 -13.573 5.276 1.00 0.00 C ATOM 808 NH1 ARG A 112 3.690 -13.572 4.262 1.00 0.00 N ATOM 809 NH2 ARG A 112 4.649 -14.648 6.047 1.00 0.00 N ATOM 0 H ARG A 112 7.350 -6.578 5.407 1.00 0.00 H new ATOM 0 HA ARG A 112 8.531 -8.943 4.186 1.00 0.00 H new ATOM 0 HB2 ARG A 112 5.589 -8.572 4.678 1.00 0.00 H new ATOM 0 HB3 ARG A 112 6.083 -9.237 3.134 1.00 0.00 H new ATOM 0 HG2 ARG A 112 7.333 -11.037 4.314 1.00 0.00 H new ATOM 0 HG3 ARG A 112 6.823 -10.376 5.855 1.00 0.00 H new ATOM 0 HD2 ARG A 112 4.410 -10.661 5.064 1.00 0.00 H new ATOM 0 HD3 ARG A 112 5.039 -11.536 3.682 1.00 0.00 H new ATOM 0 HE ARG A 112 5.938 -12.537 6.309 1.00 0.00 H new ATOM 0 HH11 ARG A 112 3.606 -12.748 3.667 1.00 0.00 H new ATOM 0 HH12 ARG A 112 3.117 -14.395 4.077 1.00 0.00 H new ATOM 0 HH21 ARG A 112 5.304 -14.653 6.828 1.00 0.00 H new ATOM 0 HH22 ARG A 112 4.074 -15.469 5.858 1.00 0.00 H new ATOM 823 N LYS A 113 8.839 -7.387 2.294 1.00 0.00 N ATOM 824 CA LYS A 113 9.021 -6.547 1.116 1.00 0.00 C ATOM 825 C LYS A 113 8.228 -7.091 -0.068 1.00 0.00 C ATOM 826 O LYS A 113 8.752 -7.214 -1.175 1.00 0.00 O ATOM 827 CB LYS A 113 10.505 -6.458 0.752 1.00 0.00 C ATOM 828 CG LYS A 113 11.327 -5.653 1.744 1.00 0.00 C ATOM 829 CD LYS A 113 12.600 -5.118 1.109 1.00 0.00 C ATOM 830 CE LYS A 113 13.206 -3.994 1.935 1.00 0.00 C ATOM 831 NZ LYS A 113 12.495 -2.703 1.721 1.00 0.00 N ATOM 0 H LYS A 113 9.631 -7.995 2.504 1.00 0.00 H new ATOM 0 HA LYS A 113 8.650 -5.549 1.351 1.00 0.00 H new ATOM 0 HB2 LYS A 113 10.915 -7.466 0.686 1.00 0.00 H new ATOM 0 HB3 LYS A 113 10.602 -6.009 -0.236 1.00 0.00 H new ATOM 0 HG2 LYS A 113 10.731 -4.822 2.122 1.00 0.00 H new ATOM 0 HG3 LYS A 113 11.581 -6.279 2.600 1.00 0.00 H new ATOM 0 HD2 LYS A 113 13.324 -5.926 1.006 1.00 0.00 H new ATOM 0 HD3 LYS A 113 12.382 -4.756 0.104 1.00 0.00 H new ATOM 0 HE2 LYS A 113 13.168 -4.259 2.992 1.00 0.00 H new ATOM 0 HE3 LYS A 113 14.258 -3.877 1.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 12.998 -1.942 2.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 12.464 -2.488 0.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 11.525 -2.776 2.089 1.00 0.00 H new ATOM 845 N VAL A 114 6.961 -7.415 0.173 1.00 0.00 N ATOM 846 CA VAL A 114 6.095 -7.944 -0.874 1.00 0.00 C ATOM 847 C VAL A 114 4.713 -7.302 -0.820 1.00 0.00 C ATOM 848 O VAL A 114 4.420 -6.506 0.073 1.00 0.00 O ATOM 849 CB VAL A 114 5.945 -9.472 -0.760 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.297 -10.154 -0.902 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.287 -9.845 0.561 1.00 0.00 C ATOM 0 H VAL A 114 6.512 -7.320 1.084 1.00 0.00 H new ATOM 0 HA VAL A 114 6.567 -7.704 -1.827 1.00 0.00 H new ATOM 0 HB VAL A 114 5.304 -9.818 -1.571 1.00 0.00 H new ATOM 0 HG11 VAL A 114 7.171 -11.233 -0.819 1.00 0.00 H new ATOM 0 HG12 VAL A 114 7.726 -9.913 -1.875 1.00 0.00 H new ATOM 0 HG13 VAL A 114 7.965 -9.805 -0.115 1.00 0.00 H new ATOM 0 HG21 VAL A 114 5.189 -10.929 0.625 1.00 0.00 H new ATOM 0 HG22 VAL A 114 5.901 -9.487 1.387 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.300 -9.387 0.618 1.00 0.00 H new ATOM 861 N CYS A 115 3.866 -7.654 -1.782 1.00 0.00 N ATOM 862 CA CYS A 115 2.514 -7.113 -1.845 1.00 0.00 C ATOM 863 C CYS A 115 1.535 -8.006 -1.087 1.00 0.00 C ATOM 864 O CYS A 115 1.443 -9.210 -1.326 1.00 0.00 O ATOM 865 CB CYS A 115 2.067 -6.969 -3.301 1.00 0.00 C ATOM 866 SG CYS A 115 0.483 -6.094 -3.510 1.00 0.00 S ATOM 0 H CYS A 115 4.092 -8.311 -2.528 1.00 0.00 H new ATOM 0 HA CYS A 115 2.521 -6.130 -1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 115 2.840 -6.437 -3.856 1.00 0.00 H new ATOM 0 HB3 CYS A 115 1.983 -7.961 -3.744 1.00 0.00 H new ATOM 0 HG CYS A 115 0.483 -5.017 -2.782 1.00 0.00 H new ATOM 871 N PRO A 116 0.786 -7.403 -0.152 1.00 0.00 N ATOM 872 CA PRO A 116 -0.200 -8.124 0.659 1.00 0.00 C ATOM 873 C PRO A 116 -1.407 -8.572 -0.159 1.00 0.00 C ATOM 874 O PRO A 116 -2.383 -9.088 0.388 1.00 0.00 O ATOM 875 CB PRO A 116 -0.619 -7.091 1.708 1.00 0.00 C ATOM 876 CG PRO A 116 -0.358 -5.772 1.067 1.00 0.00 C ATOM 877 CD PRO A 116 0.843 -5.971 0.185 1.00 0.00 C ATOM 0 HA PRO A 116 0.212 -9.040 1.083 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.670 -7.201 1.974 1.00 0.00 H new ATOM 0 HB3 PRO A 116 -0.044 -7.205 2.627 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -1.219 -5.444 0.485 1.00 0.00 H new ATOM 0 HG3 PRO A 116 -0.168 -5.004 1.817 1.00 0.00 H new ATOM 0 HD2 PRO A 116 0.794 -5.346 -0.707 1.00 0.00 H new ATOM 0 HD3 PRO A 116 1.768 -5.717 0.702 1.00 0.00 H new ATOM 885 N LEU A 117 -1.334 -8.373 -1.470 1.00 0.00 N ATOM 886 CA LEU A 117 -2.421 -8.758 -2.364 1.00 0.00 C ATOM 887 C LEU A 117 -1.990 -9.893 -3.288 1.00 0.00 C ATOM 888 O LEU A 117 -2.478 -11.018 -3.176 1.00 0.00 O ATOM 889 CB LEU A 117 -2.876 -7.555 -3.192 1.00 0.00 C ATOM 890 CG LEU A 117 -3.906 -6.638 -2.533 1.00 0.00 C ATOM 891 CD1 LEU A 117 -4.171 -5.420 -3.405 1.00 0.00 C ATOM 892 CD2 LEU A 117 -5.199 -7.394 -2.264 1.00 0.00 C ATOM 0 H LEU A 117 -0.534 -7.947 -1.938 1.00 0.00 H new ATOM 0 HA LEU A 117 -3.254 -9.108 -1.754 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -1.998 -6.960 -3.444 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.293 -7.922 -4.130 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.503 -6.297 -1.580 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -4.907 -4.778 -2.920 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -3.243 -4.865 -3.547 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.553 -5.742 -4.374 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -5.921 -6.725 -1.795 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.606 -7.765 -3.205 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -4.998 -8.234 -1.600 1.00 0.00 H new ATOM 904 N CYS A 118 -1.072 -9.591 -4.200 1.00 0.00 N ATOM 905 CA CYS A 118 -0.574 -10.585 -5.142 1.00 0.00 C ATOM 906 C CYS A 118 0.539 -11.419 -4.515 1.00 0.00 C ATOM 907 O CYS A 118 0.828 -12.527 -4.966 1.00 0.00 O ATOM 908 CB CYS A 118 -0.061 -9.902 -6.412 1.00 0.00 C ATOM 909 SG CYS A 118 1.150 -8.575 -6.105 1.00 0.00 S ATOM 0 H CYS A 118 -0.658 -8.665 -4.306 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.399 -11.249 -5.402 1.00 0.00 H new ATOM 0 HB2 CYS A 118 0.395 -10.653 -7.057 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -0.909 -9.487 -6.956 1.00 0.00 H new ATOM 0 HG CYS A 118 0.672 -7.747 -5.224 1.00 0.00 H new ATOM 914 N ASN A 119 1.161 -10.878 -3.472 1.00 0.00 N ATOM 915 CA ASN A 119 2.242 -11.572 -2.782 1.00 0.00 C ATOM 916 C ASN A 119 3.426 -11.801 -3.718 1.00 0.00 C ATOM 917 O ASN A 119 4.057 -12.857 -3.690 1.00 0.00 O ATOM 918 CB ASN A 119 1.747 -12.911 -2.231 1.00 0.00 C ATOM 919 CG ASN A 119 0.747 -12.738 -1.104 1.00 0.00 C ATOM 920 OD1 ASN A 119 1.125 -12.562 0.054 1.00 0.00 O ATOM 921 ND2 ASN A 119 -0.536 -12.788 -1.440 1.00 0.00 N ATOM 0 H ASN A 119 0.935 -9.961 -3.086 1.00 0.00 H new ATOM 0 HA ASN A 119 2.572 -10.945 -1.953 1.00 0.00 H new ATOM 0 HB2 ASN A 119 1.288 -13.485 -3.036 1.00 0.00 H new ATOM 0 HB3 ASN A 119 2.598 -13.490 -1.872 1.00 0.00 H new ATOM 0 HD21 ASN A 119 -1.255 -12.678 -0.725 1.00 0.00 H new ATOM 0 HD22 ASN A 119 -0.803 -12.936 -2.413 1.00 0.00 H new ATOM 928 N MET A 120 3.720 -10.803 -4.545 1.00 0.00 N ATOM 929 CA MET A 120 4.829 -10.895 -5.488 1.00 0.00 C ATOM 930 C MET A 120 5.982 -9.992 -5.061 1.00 0.00 C ATOM 931 O MET A 120 5.783 -8.911 -4.506 1.00 0.00 O ATOM 932 CB MET A 120 4.363 -10.515 -6.895 1.00 0.00 C ATOM 933 CG MET A 120 3.706 -11.661 -7.647 1.00 0.00 C ATOM 934 SD MET A 120 4.845 -13.019 -7.977 1.00 0.00 S ATOM 935 CE MET A 120 4.186 -14.285 -6.895 1.00 0.00 C ATOM 0 H MET A 120 3.207 -9.922 -4.581 1.00 0.00 H new ATOM 0 HA MET A 120 5.182 -11.926 -5.496 1.00 0.00 H new ATOM 0 HB2 MET A 120 3.658 -9.686 -6.824 1.00 0.00 H new ATOM 0 HB3 MET A 120 5.219 -10.158 -7.468 1.00 0.00 H new ATOM 0 HG2 MET A 120 2.861 -12.033 -7.068 1.00 0.00 H new ATOM 0 HG3 MET A 120 3.307 -11.289 -8.591 1.00 0.00 H new ATOM 0 HE1 MET A 120 4.994 -14.939 -6.566 1.00 0.00 H new ATOM 0 HE2 MET A 120 3.722 -13.816 -6.027 1.00 0.00 H new ATOM 0 HE3 MET A 120 3.441 -14.871 -7.433 1.00 0.00 H new ATOM 945 N PRO A 121 7.217 -10.444 -5.324 1.00 0.00 N ATOM 946 CA PRO A 121 8.426 -9.692 -4.975 1.00 0.00 C ATOM 947 C PRO A 121 8.596 -8.440 -5.828 1.00 0.00 C ATOM 948 O PRO A 121 8.849 -8.525 -7.030 1.00 0.00 O ATOM 949 CB PRO A 121 9.556 -10.687 -5.254 1.00 0.00 C ATOM 950 CG PRO A 121 8.999 -11.614 -6.278 1.00 0.00 C ATOM 951 CD PRO A 121 7.529 -11.723 -5.983 1.00 0.00 C ATOM 0 HA PRO A 121 8.400 -9.333 -3.946 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.448 -10.180 -5.622 1.00 0.00 H new ATOM 0 HB3 PRO A 121 9.844 -11.223 -4.350 1.00 0.00 H new ATOM 0 HG2 PRO A 121 9.168 -11.230 -7.284 1.00 0.00 H new ATOM 0 HG3 PRO A 121 9.481 -12.590 -6.224 1.00 0.00 H new ATOM 0 HD2 PRO A 121 6.945 -11.859 -6.894 1.00 0.00 H new ATOM 0 HD3 PRO A 121 7.311 -12.572 -5.335 1.00 0.00 H new