USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 221 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 77 LYS NZ :NH3+ 162:sc= 0.0404 (180deg=-0.0018) USER MOD Set 1.2: A 88 SER OG : rot 168:sc= -0.102 USER MOD Single : A 79 TYR OH : rot 113:sc= 0.29 USER MOD Single : A 81 HIS : no HD1:sc= -0.818 K(o=-0.82,f=-1.5) USER MOD Single : A 86 CYS SG : rot 12:sc= 0.54 USER MOD Single : A 91 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 96 HIS : no HD1:sc= -7.57! C(o=-7.6!,f=-9.6!) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 GLN : amide:sc= -0.33 X(o=-0.33,f=-0.072) USER MOD Single : A 102 TYR OH : rot -119:sc= 1.42 USER MOD Single : A 106 ASN :FLIP amide:sc= -0.471 F(o=-1.4,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 195 N LYS A 77 -1.686 0.249 -13.569 1.00 0.00 N ATOM 196 CA LYS A 77 -0.385 0.907 -13.557 1.00 0.00 C ATOM 197 C LYS A 77 0.039 1.246 -12.132 1.00 0.00 C ATOM 198 O LYS A 77 -0.785 1.273 -11.218 1.00 0.00 O ATOM 199 CB LYS A 77 -0.425 2.184 -14.401 1.00 0.00 C ATOM 200 CG LYS A 77 -0.638 1.932 -15.884 1.00 0.00 C ATOM 201 CD LYS A 77 0.577 1.278 -16.521 1.00 0.00 C ATOM 202 CE LYS A 77 0.911 1.904 -17.866 1.00 0.00 C ATOM 203 NZ LYS A 77 0.520 1.025 -19.001 1.00 0.00 N ATOM 0 HA LYS A 77 0.344 0.218 -13.984 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -1.224 2.827 -14.033 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.510 2.728 -14.265 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -1.510 1.294 -16.023 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -0.850 2.875 -16.387 1.00 0.00 H new ATOM 0 HD2 LYS A 77 1.433 1.372 -15.853 1.00 0.00 H new ATOM 0 HD3 LYS A 77 0.390 0.212 -16.652 1.00 0.00 H new ATOM 0 HE2 LYS A 77 0.400 2.863 -17.957 1.00 0.00 H new ATOM 0 HE3 LYS A 77 1.981 2.107 -17.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 0.475 1.586 -19.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 1.224 0.267 -19.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -0.413 0.606 -18.810 1.00 0.00 H new ATOM 217 N PHE A 78 1.328 1.512 -11.951 1.00 0.00 N ATOM 218 CA PHE A 78 1.860 1.857 -10.639 1.00 0.00 C ATOM 219 C PHE A 78 3.191 2.593 -10.771 1.00 0.00 C ATOM 220 O PHE A 78 3.782 2.636 -11.851 1.00 0.00 O ATOM 221 CB PHE A 78 2.027 0.600 -9.777 1.00 0.00 C ATOM 222 CG PHE A 78 3.224 -0.239 -10.135 1.00 0.00 C ATOM 223 CD1 PHE A 78 3.189 -1.093 -11.225 1.00 0.00 C ATOM 224 CD2 PHE A 78 4.382 -0.174 -9.376 1.00 0.00 C ATOM 225 CE1 PHE A 78 4.286 -1.867 -11.551 1.00 0.00 C ATOM 226 CE2 PHE A 78 5.481 -0.945 -9.697 1.00 0.00 C ATOM 227 CZ PHE A 78 5.433 -1.793 -10.786 1.00 0.00 C ATOM 0 H PHE A 78 2.023 1.495 -12.697 1.00 0.00 H new ATOM 0 HA PHE A 78 1.148 2.521 -10.148 1.00 0.00 H new ATOM 0 HB2 PHE A 78 2.106 0.898 -8.731 1.00 0.00 H new ATOM 0 HB3 PHE A 78 1.129 -0.011 -9.868 1.00 0.00 H new ATOM 0 HD1 PHE A 78 2.294 -1.154 -11.827 1.00 0.00 H new ATOM 0 HD2 PHE A 78 4.425 0.488 -8.523 1.00 0.00 H new ATOM 0 HE1 PHE A 78 4.246 -2.529 -12.403 1.00 0.00 H new ATOM 0 HE2 PHE A 78 6.377 -0.885 -9.097 1.00 0.00 H new ATOM 0 HZ PHE A 78 6.292 -2.397 -11.039 1.00 0.00 H new ATOM 237 N TYR A 79 3.656 3.172 -9.670 1.00 0.00 N ATOM 238 CA TYR A 79 4.915 3.907 -9.670 1.00 0.00 C ATOM 239 C TYR A 79 5.934 3.252 -8.744 1.00 0.00 C ATOM 240 O TYR A 79 5.659 3.018 -7.567 1.00 0.00 O ATOM 241 CB TYR A 79 4.685 5.357 -9.241 1.00 0.00 C ATOM 242 CG TYR A 79 5.868 6.260 -9.510 1.00 0.00 C ATOM 243 CD1 TYR A 79 7.052 6.116 -8.796 1.00 0.00 C ATOM 244 CD2 TYR A 79 5.801 7.256 -10.476 1.00 0.00 C ATOM 245 CE1 TYR A 79 8.136 6.938 -9.039 1.00 0.00 C ATOM 246 CE2 TYR A 79 6.881 8.081 -10.725 1.00 0.00 C ATOM 247 CZ TYR A 79 8.046 7.918 -10.004 1.00 0.00 C ATOM 248 OH TYR A 79 9.123 8.738 -10.248 1.00 0.00 O ATOM 0 H TYR A 79 3.181 3.147 -8.768 1.00 0.00 H new ATOM 0 HA TYR A 79 5.310 3.891 -10.686 1.00 0.00 H new ATOM 0 HB2 TYR A 79 3.813 5.748 -9.764 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.455 5.380 -8.176 1.00 0.00 H new ATOM 0 HD1 TYR A 79 7.126 5.349 -8.039 1.00 0.00 H new ATOM 0 HD2 TYR A 79 4.890 7.388 -11.041 1.00 0.00 H new ATOM 0 HE1 TYR A 79 9.049 6.813 -8.476 1.00 0.00 H new ATOM 0 HE2 TYR A 79 6.814 8.850 -11.480 1.00 0.00 H new ATOM 0 HH TYR A 79 9.477 8.556 -11.144 1.00 0.00 H new ATOM 258 N ASP A 80 7.114 2.969 -9.282 1.00 0.00 N ATOM 259 CA ASP A 80 8.181 2.352 -8.504 1.00 0.00 C ATOM 260 C ASP A 80 9.139 3.421 -7.982 1.00 0.00 C ATOM 261 O ASP A 80 9.740 4.163 -8.759 1.00 0.00 O ATOM 262 CB ASP A 80 8.929 1.323 -9.358 1.00 0.00 C ATOM 263 CG ASP A 80 10.063 0.653 -8.607 1.00 0.00 C ATOM 264 OD1 ASP A 80 10.871 1.371 -7.984 1.00 0.00 O ATOM 265 OD2 ASP A 80 10.142 -0.593 -8.642 1.00 0.00 O ATOM 0 H ASP A 80 7.356 3.157 -10.255 1.00 0.00 H new ATOM 0 HA ASP A 80 7.744 1.837 -7.649 1.00 0.00 H new ATOM 0 HB2 ASP A 80 8.227 0.563 -9.702 1.00 0.00 H new ATOM 0 HB3 ASP A 80 9.327 1.814 -10.246 1.00 0.00 H new ATOM 270 N HIS A 81 9.259 3.507 -6.660 1.00 0.00 N ATOM 271 CA HIS A 81 10.125 4.500 -6.029 1.00 0.00 C ATOM 272 C HIS A 81 11.603 4.227 -6.305 1.00 0.00 C ATOM 273 O HIS A 81 12.343 5.129 -6.696 1.00 0.00 O ATOM 274 CB HIS A 81 9.869 4.544 -4.518 1.00 0.00 C ATOM 275 CG HIS A 81 10.358 3.334 -3.783 1.00 0.00 C ATOM 276 ND1 HIS A 81 9.751 2.099 -3.873 1.00 0.00 N ATOM 277 CD2 HIS A 81 11.403 3.176 -2.936 1.00 0.00 C ATOM 278 CE1 HIS A 81 10.400 1.235 -3.113 1.00 0.00 C ATOM 279 NE2 HIS A 81 11.407 1.862 -2.534 1.00 0.00 N ATOM 0 H HIS A 81 8.767 2.901 -6.004 1.00 0.00 H new ATOM 0 HA HIS A 81 9.883 5.469 -6.465 1.00 0.00 H new ATOM 0 HB2 HIS A 81 10.352 5.429 -4.103 1.00 0.00 H new ATOM 0 HB3 HIS A 81 8.799 4.655 -4.344 1.00 0.00 H new ATOM 0 HD2 HIS A 81 12.103 3.941 -2.633 1.00 0.00 H new ATOM 0 HE1 HIS A 81 10.149 0.192 -2.987 1.00 0.00 H new ATOM 0 HE2 HIS A 81 12.079 1.440 -1.893 1.00 0.00 H new ATOM 288 N LEU A 82 12.032 2.986 -6.092 1.00 0.00 N ATOM 289 CA LEU A 82 13.427 2.618 -6.315 1.00 0.00 C ATOM 290 C LEU A 82 13.822 2.786 -7.783 1.00 0.00 C ATOM 291 O LEU A 82 15.008 2.815 -8.114 1.00 0.00 O ATOM 292 CB LEU A 82 13.683 1.178 -5.857 1.00 0.00 C ATOM 293 CG LEU A 82 13.098 0.085 -6.758 1.00 0.00 C ATOM 294 CD1 LEU A 82 14.101 -1.042 -6.950 1.00 0.00 C ATOM 295 CD2 LEU A 82 11.801 -0.453 -6.173 1.00 0.00 C ATOM 0 H LEU A 82 11.438 2.223 -5.767 1.00 0.00 H new ATOM 0 HA LEU A 82 14.046 3.292 -5.722 1.00 0.00 H new ATOM 0 HB2 LEU A 82 14.760 1.025 -5.782 1.00 0.00 H new ATOM 0 HB3 LEU A 82 13.273 1.056 -4.854 1.00 0.00 H new ATOM 0 HG LEU A 82 12.881 0.524 -7.732 1.00 0.00 H new ATOM 0 HD11 LEU A 82 13.668 -1.809 -7.592 1.00 0.00 H new ATOM 0 HD12 LEU A 82 15.006 -0.649 -7.413 1.00 0.00 H new ATOM 0 HD13 LEU A 82 14.349 -1.477 -5.982 1.00 0.00 H new ATOM 0 HD21 LEU A 82 11.401 -1.228 -6.827 1.00 0.00 H new ATOM 0 HD22 LEU A 82 11.994 -0.875 -5.187 1.00 0.00 H new ATOM 0 HD23 LEU A 82 11.077 0.357 -6.086 1.00 0.00 H new ATOM 307 N LEU A 83 12.828 2.901 -8.659 1.00 0.00 N ATOM 308 CA LEU A 83 13.082 3.070 -10.085 1.00 0.00 C ATOM 309 C LEU A 83 12.828 4.509 -10.523 1.00 0.00 C ATOM 310 O LEU A 83 13.385 4.972 -11.518 1.00 0.00 O ATOM 311 CB LEU A 83 12.202 2.117 -10.896 1.00 0.00 C ATOM 312 CG LEU A 83 12.543 0.633 -10.748 1.00 0.00 C ATOM 313 CD1 LEU A 83 11.698 -0.206 -11.695 1.00 0.00 C ATOM 314 CD2 LEU A 83 14.024 0.398 -11.003 1.00 0.00 C ATOM 0 H LEU A 83 11.840 2.880 -8.406 1.00 0.00 H new ATOM 0 HA LEU A 83 14.131 2.836 -10.269 1.00 0.00 H new ATOM 0 HB2 LEU A 83 11.164 2.266 -10.600 1.00 0.00 H new ATOM 0 HB3 LEU A 83 12.276 2.387 -11.949 1.00 0.00 H new ATOM 0 HG LEU A 83 12.318 0.329 -9.726 1.00 0.00 H new ATOM 0 HD11 LEU A 83 11.954 -1.259 -11.576 1.00 0.00 H new ATOM 0 HD12 LEU A 83 10.642 -0.061 -11.466 1.00 0.00 H new ATOM 0 HD13 LEU A 83 11.891 0.100 -12.723 1.00 0.00 H new ATOM 0 HD21 LEU A 83 14.248 -0.663 -10.893 1.00 0.00 H new ATOM 0 HD22 LEU A 83 14.275 0.719 -12.014 1.00 0.00 H new ATOM 0 HD23 LEU A 83 14.612 0.969 -10.285 1.00 0.00 H new ATOM 326 N ARG A 84 11.980 5.211 -9.777 1.00 0.00 N ATOM 327 CA ARG A 84 11.648 6.599 -10.089 1.00 0.00 C ATOM 328 C ARG A 84 10.852 6.699 -11.390 1.00 0.00 C ATOM 329 O ARG A 84 10.710 7.781 -11.957 1.00 0.00 O ATOM 330 CB ARG A 84 12.920 7.444 -10.191 1.00 0.00 C ATOM 331 CG ARG A 84 13.863 7.269 -9.012 1.00 0.00 C ATOM 332 CD ARG A 84 15.231 6.774 -9.456 1.00 0.00 C ATOM 333 NE ARG A 84 15.919 6.043 -8.396 1.00 0.00 N ATOM 334 CZ ARG A 84 17.230 5.812 -8.387 1.00 0.00 C ATOM 335 NH1 ARG A 84 17.997 6.252 -9.377 1.00 0.00 N ATOM 336 NH2 ARG A 84 17.777 5.139 -7.382 1.00 0.00 N ATOM 0 H ARG A 84 11.509 4.842 -8.951 1.00 0.00 H new ATOM 0 HA ARG A 84 11.029 6.982 -9.278 1.00 0.00 H new ATOM 0 HB2 ARG A 84 13.447 7.183 -11.109 1.00 0.00 H new ATOM 0 HB3 ARG A 84 12.643 8.495 -10.271 1.00 0.00 H new ATOM 0 HG2 ARG A 84 13.972 8.219 -8.489 1.00 0.00 H new ATOM 0 HG3 ARG A 84 13.432 6.562 -8.303 1.00 0.00 H new ATOM 0 HD2 ARG A 84 15.118 6.128 -10.327 1.00 0.00 H new ATOM 0 HD3 ARG A 84 15.841 7.623 -9.766 1.00 0.00 H new ATOM 0 HE ARG A 84 15.363 5.689 -7.617 1.00 0.00 H new ATOM 0 HH11 ARG A 84 17.583 6.771 -10.151 1.00 0.00 H new ATOM 0 HH12 ARG A 84 19.001 6.071 -9.363 1.00 0.00 H new ATOM 0 HH21 ARG A 84 17.193 4.799 -6.618 1.00 0.00 H new ATOM 0 HH22 ARG A 84 18.781 4.961 -7.374 1.00 0.00 H new ATOM 350 N ASP A 85 10.332 5.566 -11.857 1.00 0.00 N ATOM 351 CA ASP A 85 9.551 5.534 -13.088 1.00 0.00 C ATOM 352 C ASP A 85 8.165 4.953 -12.834 1.00 0.00 C ATOM 353 O ASP A 85 7.884 4.445 -11.749 1.00 0.00 O ATOM 354 CB ASP A 85 10.270 4.708 -14.155 1.00 0.00 C ATOM 355 CG ASP A 85 11.321 5.509 -14.897 1.00 0.00 C ATOM 356 OD1 ASP A 85 12.411 5.732 -14.327 1.00 0.00 O ATOM 357 OD2 ASP A 85 11.056 5.916 -16.047 1.00 0.00 O ATOM 0 H ASP A 85 10.438 4.660 -11.401 1.00 0.00 H new ATOM 0 HA ASP A 85 9.441 6.558 -13.444 1.00 0.00 H new ATOM 0 HB2 ASP A 85 10.740 3.844 -13.686 1.00 0.00 H new ATOM 0 HB3 ASP A 85 9.539 4.325 -14.867 1.00 0.00 H new ATOM 362 N CYS A 86 7.306 5.024 -13.844 1.00 0.00 N ATOM 363 CA CYS A 86 5.954 4.495 -13.730 1.00 0.00 C ATOM 364 C CYS A 86 5.840 3.167 -14.467 1.00 0.00 C ATOM 365 O CYS A 86 5.663 3.130 -15.685 1.00 0.00 O ATOM 366 CB CYS A 86 4.935 5.492 -14.284 1.00 0.00 C ATOM 367 SG CYS A 86 3.204 5.020 -13.976 1.00 0.00 S ATOM 0 H CYS A 86 7.522 5.442 -14.749 1.00 0.00 H new ATOM 0 HA CYS A 86 5.740 4.331 -12.674 1.00 0.00 H new ATOM 0 HB2 CYS A 86 5.120 6.470 -13.840 1.00 0.00 H new ATOM 0 HB3 CYS A 86 5.088 5.595 -15.358 1.00 0.00 H new ATOM 0 HG CYS A 86 3.167 4.040 -13.122 1.00 0.00 H new ATOM 372 N ILE A 87 5.954 2.080 -13.717 1.00 0.00 N ATOM 373 CA ILE A 87 5.878 0.742 -14.284 1.00 0.00 C ATOM 374 C ILE A 87 4.429 0.279 -14.417 1.00 0.00 C ATOM 375 O ILE A 87 3.570 0.657 -13.621 1.00 0.00 O ATOM 376 CB ILE A 87 6.663 -0.266 -13.419 1.00 0.00 C ATOM 377 CG1 ILE A 87 8.137 0.134 -13.340 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.530 -1.675 -13.973 1.00 0.00 C ATOM 379 CD1 ILE A 87 8.394 1.348 -12.473 1.00 0.00 C ATOM 0 H ILE A 87 6.100 2.100 -12.708 1.00 0.00 H new ATOM 0 HA ILE A 87 6.324 0.785 -15.277 1.00 0.00 H new ATOM 0 HB ILE A 87 6.240 -0.252 -12.414 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.712 -0.707 -12.952 1.00 0.00 H new ATOM 0 HG13 ILE A 87 8.504 0.333 -14.347 1.00 0.00 H new ATOM 0 HG21 ILE A 87 7.092 -2.367 -13.346 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.479 -1.965 -13.982 1.00 0.00 H new ATOM 0 HG23 ILE A 87 6.923 -1.705 -14.989 1.00 0.00 H new ATOM 0 HD11 ILE A 87 9.461 1.571 -12.466 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.848 2.203 -12.872 1.00 0.00 H new ATOM 0 HD13 ILE A 87 8.059 1.146 -11.456 1.00 0.00 H new ATOM 391 N SER A 88 4.168 -0.544 -15.429 1.00 0.00 N ATOM 392 CA SER A 88 2.826 -1.062 -15.671 1.00 0.00 C ATOM 393 C SER A 88 2.626 -2.404 -14.973 1.00 0.00 C ATOM 394 O SER A 88 3.581 -3.016 -14.497 1.00 0.00 O ATOM 395 CB SER A 88 2.578 -1.214 -17.173 1.00 0.00 C ATOM 396 OG SER A 88 3.124 -0.123 -17.894 1.00 0.00 O ATOM 0 H SER A 88 4.870 -0.867 -16.095 1.00 0.00 H new ATOM 0 HA SER A 88 2.110 -0.349 -15.262 1.00 0.00 H new ATOM 0 HB2 SER A 88 3.022 -2.145 -17.525 1.00 0.00 H new ATOM 0 HB3 SER A 88 1.507 -1.280 -17.363 1.00 0.00 H new ATOM 0 HG SER A 88 3.126 -0.332 -18.851 1.00 0.00 H new ATOM 402 N CYS A 89 1.377 -2.853 -14.915 1.00 0.00 N ATOM 403 CA CYS A 89 1.050 -4.122 -14.274 1.00 0.00 C ATOM 404 C CYS A 89 0.695 -5.185 -15.310 1.00 0.00 C ATOM 405 O CYS A 89 1.197 -6.308 -15.259 1.00 0.00 O ATOM 406 CB CYS A 89 -0.115 -3.937 -13.299 1.00 0.00 C ATOM 407 SG CYS A 89 0.322 -3.041 -11.774 1.00 0.00 S ATOM 0 H CYS A 89 0.575 -2.358 -15.304 1.00 0.00 H new ATOM 0 HA CYS A 89 1.929 -4.458 -13.724 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -0.916 -3.399 -13.806 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.509 -4.917 -13.031 1.00 0.00 H new ATOM 412 N ALA A 90 -0.176 -4.824 -16.248 1.00 0.00 N ATOM 413 CA ALA A 90 -0.603 -5.747 -17.294 1.00 0.00 C ATOM 414 C ALA A 90 0.588 -6.271 -18.090 1.00 0.00 C ATOM 415 O ALA A 90 0.565 -7.393 -18.595 1.00 0.00 O ATOM 416 CB ALA A 90 -1.600 -5.068 -18.222 1.00 0.00 C ATOM 0 H ALA A 90 -0.600 -3.898 -16.305 1.00 0.00 H new ATOM 0 HA ALA A 90 -1.087 -6.598 -16.814 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -1.910 -5.768 -18.998 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.472 -4.751 -17.650 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -1.133 -4.198 -18.684 1.00 0.00 H new ATOM 422 N SER A 91 1.624 -5.449 -18.203 1.00 0.00 N ATOM 423 CA SER A 91 2.822 -5.827 -18.942 1.00 0.00 C ATOM 424 C SER A 91 3.670 -6.821 -18.151 1.00 0.00 C ATOM 425 O SER A 91 4.489 -7.540 -18.722 1.00 0.00 O ATOM 426 CB SER A 91 3.650 -4.584 -19.277 1.00 0.00 C ATOM 427 OG SER A 91 3.485 -4.213 -20.636 1.00 0.00 O ATOM 0 H SER A 91 1.659 -4.516 -17.792 1.00 0.00 H new ATOM 0 HA SER A 91 2.507 -6.310 -19.867 1.00 0.00 H new ATOM 0 HB2 SER A 91 3.350 -3.758 -18.632 1.00 0.00 H new ATOM 0 HB3 SER A 91 4.703 -4.779 -19.075 1.00 0.00 H new ATOM 0 HG SER A 91 4.022 -3.416 -20.825 1.00 0.00 H new ATOM 433 N ILE A 92 3.475 -6.856 -16.836 1.00 0.00 N ATOM 434 CA ILE A 92 4.231 -7.762 -15.979 1.00 0.00 C ATOM 435 C ILE A 92 3.326 -8.800 -15.321 1.00 0.00 C ATOM 436 O ILE A 92 3.664 -9.351 -14.272 1.00 0.00 O ATOM 437 CB ILE A 92 4.993 -6.998 -14.878 1.00 0.00 C ATOM 438 CG1 ILE A 92 4.097 -5.930 -14.248 1.00 0.00 C ATOM 439 CG2 ILE A 92 6.257 -6.371 -15.445 1.00 0.00 C ATOM 440 CD1 ILE A 92 4.762 -5.176 -13.119 1.00 0.00 C ATOM 0 H ILE A 92 2.802 -6.269 -16.342 1.00 0.00 H new ATOM 0 HA ILE A 92 4.947 -8.269 -16.626 1.00 0.00 H new ATOM 0 HB ILE A 92 5.279 -7.706 -14.100 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.793 -5.221 -15.018 1.00 0.00 H new ATOM 0 HG13 ILE A 92 3.189 -6.403 -13.874 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.783 -5.835 -14.655 1.00 0.00 H new ATOM 0 HG22 ILE A 92 6.903 -7.152 -15.846 1.00 0.00 H new ATOM 0 HG23 ILE A 92 5.992 -5.675 -16.241 1.00 0.00 H new ATOM 0 HD11 ILE A 92 4.070 -4.435 -12.719 1.00 0.00 H new ATOM 0 HD12 ILE A 92 5.042 -5.874 -12.330 1.00 0.00 H new ATOM 0 HD13 ILE A 92 5.655 -4.674 -13.493 1.00 0.00 H new ATOM 452 N CYS A 93 2.179 -9.072 -15.938 1.00 0.00 N ATOM 453 CA CYS A 93 1.245 -10.053 -15.397 1.00 0.00 C ATOM 454 C CYS A 93 1.877 -11.438 -15.354 1.00 0.00 C ATOM 455 O CYS A 93 2.224 -12.009 -16.389 1.00 0.00 O ATOM 456 CB CYS A 93 -0.048 -10.083 -16.215 1.00 0.00 C ATOM 457 SG CYS A 93 -1.339 -8.959 -15.592 1.00 0.00 S ATOM 0 H CYS A 93 1.876 -8.630 -16.806 1.00 0.00 H new ATOM 0 HA CYS A 93 1.000 -9.755 -14.377 1.00 0.00 H new ATOM 0 HB2 CYS A 93 0.181 -9.821 -17.248 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -0.438 -11.101 -16.223 1.00 0.00 H new ATOM 462 N GLY A 94 2.029 -11.971 -14.145 1.00 0.00 N ATOM 463 CA GLY A 94 2.623 -13.284 -13.978 1.00 0.00 C ATOM 464 C GLY A 94 3.951 -13.227 -13.247 1.00 0.00 C ATOM 465 O GLY A 94 4.337 -14.181 -12.573 1.00 0.00 O ATOM 0 H GLY A 94 1.750 -11.515 -13.276 1.00 0.00 H new ATOM 0 HA2 GLY A 94 1.935 -13.924 -13.426 1.00 0.00 H new ATOM 0 HA3 GLY A 94 2.769 -13.741 -14.957 1.00 0.00 H new ATOM 469 N GLN A 95 4.649 -12.102 -13.379 1.00 0.00 N ATOM 470 CA GLN A 95 5.940 -11.919 -12.725 1.00 0.00 C ATOM 471 C GLN A 95 6.070 -10.500 -12.178 1.00 0.00 C ATOM 472 O GLN A 95 7.073 -9.822 -12.406 1.00 0.00 O ATOM 473 CB GLN A 95 7.080 -12.210 -13.705 1.00 0.00 C ATOM 474 CG GLN A 95 7.117 -13.652 -14.185 1.00 0.00 C ATOM 475 CD GLN A 95 8.078 -14.508 -13.382 1.00 0.00 C ATOM 476 OE1 GLN A 95 9.274 -14.225 -13.316 1.00 0.00 O ATOM 477 NE2 GLN A 95 7.557 -15.565 -12.769 1.00 0.00 N ATOM 0 H GLN A 95 4.341 -11.303 -13.934 1.00 0.00 H new ATOM 0 HA GLN A 95 6.003 -12.620 -11.892 1.00 0.00 H new ATOM 0 HB2 GLN A 95 6.983 -11.551 -14.568 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.030 -11.971 -13.226 1.00 0.00 H new ATOM 0 HG2 GLN A 95 6.116 -14.078 -14.121 1.00 0.00 H new ATOM 0 HG3 GLN A 95 7.407 -13.674 -15.236 1.00 0.00 H new ATOM 0 HE21 GLN A 95 6.560 -15.762 -12.851 1.00 0.00 H new ATOM 0 HE22 GLN A 95 8.154 -16.180 -12.216 1.00 0.00 H new ATOM 486 N HIS A 96 5.046 -10.056 -11.455 1.00 0.00 N ATOM 487 CA HIS A 96 5.038 -8.718 -10.875 1.00 0.00 C ATOM 488 C HIS A 96 4.895 -8.785 -9.357 1.00 0.00 C ATOM 489 O HIS A 96 4.432 -9.789 -8.813 1.00 0.00 O ATOM 490 CB HIS A 96 3.891 -7.897 -11.467 1.00 0.00 C ATOM 491 CG HIS A 96 2.557 -8.563 -11.343 1.00 0.00 C ATOM 492 ND1 HIS A 96 1.685 -8.704 -12.402 1.00 0.00 N ATOM 493 CD2 HIS A 96 1.948 -9.139 -10.279 1.00 0.00 C ATOM 494 CE1 HIS A 96 0.600 -9.338 -11.994 1.00 0.00 C ATOM 495 NE2 HIS A 96 0.735 -9.613 -10.711 1.00 0.00 N ATOM 0 H HIS A 96 4.210 -10.605 -11.257 1.00 0.00 H new ATOM 0 HA HIS A 96 5.987 -8.237 -11.113 1.00 0.00 H new ATOM 0 HB2 HIS A 96 3.853 -6.928 -10.969 1.00 0.00 H new ATOM 0 HB3 HIS A 96 4.097 -7.706 -12.520 1.00 0.00 H new ATOM 0 HD2 HIS A 96 2.344 -9.212 -9.277 1.00 0.00 H new ATOM 0 HE1 HIS A 96 -0.253 -9.589 -12.607 1.00 0.00 H new ATOM 0 HE2 HIS A 96 0.049 -10.099 -10.134 1.00 0.00 H new ATOM 504 N PRO A 97 5.291 -7.714 -8.647 1.00 0.00 N ATOM 505 CA PRO A 97 5.199 -7.661 -7.185 1.00 0.00 C ATOM 506 C PRO A 97 3.754 -7.720 -6.698 1.00 0.00 C ATOM 507 O PRO A 97 2.822 -7.797 -7.498 1.00 0.00 O ATOM 508 CB PRO A 97 5.832 -6.313 -6.827 1.00 0.00 C ATOM 509 CG PRO A 97 5.741 -5.500 -8.072 1.00 0.00 C ATOM 510 CD PRO A 97 5.855 -6.474 -9.210 1.00 0.00 C ATOM 0 HA PRO A 97 5.696 -8.510 -6.716 1.00 0.00 H new ATOM 0 HB2 PRO A 97 5.302 -5.834 -6.004 1.00 0.00 H new ATOM 0 HB3 PRO A 97 6.868 -6.435 -6.511 1.00 0.00 H new ATOM 0 HG2 PRO A 97 4.797 -4.957 -8.116 1.00 0.00 H new ATOM 0 HG3 PRO A 97 6.538 -4.757 -8.112 1.00 0.00 H new ATOM 0 HD2 PRO A 97 5.298 -6.139 -10.085 1.00 0.00 H new ATOM 0 HD3 PRO A 97 6.890 -6.608 -9.524 1.00 0.00 H new ATOM 518 N LYS A 98 3.576 -7.686 -5.381 1.00 0.00 N ATOM 519 CA LYS A 98 2.243 -7.737 -4.788 1.00 0.00 C ATOM 520 C LYS A 98 1.408 -6.525 -5.196 1.00 0.00 C ATOM 521 O LYS A 98 0.178 -6.577 -5.187 1.00 0.00 O ATOM 522 CB LYS A 98 2.344 -7.811 -3.264 1.00 0.00 C ATOM 523 CG LYS A 98 1.065 -8.281 -2.591 1.00 0.00 C ATOM 524 CD LYS A 98 0.897 -7.655 -1.215 1.00 0.00 C ATOM 525 CE LYS A 98 0.410 -6.218 -1.313 1.00 0.00 C ATOM 526 NZ LYS A 98 0.919 -5.381 -0.191 1.00 0.00 N ATOM 0 H LYS A 98 4.337 -7.623 -4.704 1.00 0.00 H new ATOM 0 HA LYS A 98 1.746 -8.633 -5.159 1.00 0.00 H new ATOM 0 HB2 LYS A 98 3.156 -8.487 -2.995 1.00 0.00 H new ATOM 0 HB3 LYS A 98 2.607 -6.826 -2.878 1.00 0.00 H new ATOM 0 HG2 LYS A 98 0.209 -8.025 -3.215 1.00 0.00 H new ATOM 0 HG3 LYS A 98 1.079 -9.367 -2.499 1.00 0.00 H new ATOM 0 HD2 LYS A 98 0.188 -8.242 -0.631 1.00 0.00 H new ATOM 0 HD3 LYS A 98 1.848 -7.683 -0.683 1.00 0.00 H new ATOM 0 HE2 LYS A 98 0.733 -5.789 -2.261 1.00 0.00 H new ATOM 0 HE3 LYS A 98 -0.680 -6.203 -1.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 0.564 -4.409 -0.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 0.590 -5.775 0.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 1.959 -5.374 -0.207 1.00 0.00 H new ATOM 540 N GLN A 99 2.081 -5.434 -5.550 1.00 0.00 N ATOM 541 CA GLN A 99 1.396 -4.212 -5.955 1.00 0.00 C ATOM 542 C GLN A 99 0.535 -4.448 -7.193 1.00 0.00 C ATOM 543 O GLN A 99 -0.575 -3.925 -7.297 1.00 0.00 O ATOM 544 CB GLN A 99 2.410 -3.101 -6.231 1.00 0.00 C ATOM 545 CG GLN A 99 1.882 -1.708 -5.926 1.00 0.00 C ATOM 546 CD GLN A 99 2.898 -0.843 -5.208 1.00 0.00 C ATOM 547 OE1 GLN A 99 3.146 0.299 -5.598 1.00 0.00 O ATOM 548 NE2 GLN A 99 3.494 -1.383 -4.151 1.00 0.00 N ATOM 0 H GLN A 99 3.099 -5.372 -5.564 1.00 0.00 H new ATOM 0 HA GLN A 99 0.744 -3.907 -5.137 1.00 0.00 H new ATOM 0 HB2 GLN A 99 3.305 -3.280 -5.635 1.00 0.00 H new ATOM 0 HB3 GLN A 99 2.710 -3.146 -7.278 1.00 0.00 H new ATOM 0 HG2 GLN A 99 1.590 -1.222 -6.857 1.00 0.00 H new ATOM 0 HG3 GLN A 99 0.984 -1.790 -5.314 1.00 0.00 H new ATOM 0 HE21 GLN A 99 3.259 -2.333 -3.862 1.00 0.00 H new ATOM 0 HE22 GLN A 99 4.187 -0.848 -3.628 1.00 0.00 H new ATOM 557 N CYS A 100 1.053 -5.236 -8.130 1.00 0.00 N ATOM 558 CA CYS A 100 0.329 -5.539 -9.361 1.00 0.00 C ATOM 559 C CYS A 100 -0.452 -6.844 -9.234 1.00 0.00 C ATOM 560 O CYS A 100 -0.701 -7.526 -10.229 1.00 0.00 O ATOM 561 CB CYS A 100 1.305 -5.630 -10.535 1.00 0.00 C ATOM 562 SG CYS A 100 1.961 -4.022 -11.086 1.00 0.00 S ATOM 0 H CYS A 100 1.971 -5.676 -8.061 1.00 0.00 H new ATOM 0 HA CYS A 100 -0.381 -4.732 -9.542 1.00 0.00 H new ATOM 0 HB2 CYS A 100 2.139 -6.272 -10.251 1.00 0.00 H new ATOM 0 HB3 CYS A 100 0.803 -6.112 -11.374 1.00 0.00 H new ATOM 567 N ALA A 101 -0.836 -7.189 -8.009 1.00 0.00 N ATOM 568 CA ALA A 101 -1.587 -8.413 -7.761 1.00 0.00 C ATOM 569 C ALA A 101 -3.052 -8.249 -8.155 1.00 0.00 C ATOM 570 O ALA A 101 -3.705 -9.207 -8.568 1.00 0.00 O ATOM 571 CB ALA A 101 -1.475 -8.816 -6.298 1.00 0.00 C ATOM 0 H ALA A 101 -0.639 -6.638 -7.173 1.00 0.00 H new ATOM 0 HA ALA A 101 -1.158 -9.203 -8.378 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -2.041 -9.732 -6.129 1.00 0.00 H new ATOM 0 HB2 ALA A 101 -0.428 -8.985 -6.046 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -1.876 -8.020 -5.670 1.00 0.00 H new ATOM 577 N TYR A 102 -3.562 -7.029 -8.023 1.00 0.00 N ATOM 578 CA TYR A 102 -4.950 -6.741 -8.364 1.00 0.00 C ATOM 579 C TYR A 102 -5.227 -7.025 -9.840 1.00 0.00 C ATOM 580 O TYR A 102 -6.378 -7.193 -10.242 1.00 0.00 O ATOM 581 CB TYR A 102 -5.282 -5.282 -8.045 1.00 0.00 C ATOM 582 CG TYR A 102 -4.460 -4.289 -8.834 1.00 0.00 C ATOM 583 CD1 TYR A 102 -4.771 -3.995 -10.156 1.00 0.00 C ATOM 584 CD2 TYR A 102 -3.373 -3.645 -8.258 1.00 0.00 C ATOM 585 CE1 TYR A 102 -4.022 -3.088 -10.881 1.00 0.00 C ATOM 586 CE2 TYR A 102 -2.619 -2.736 -8.975 1.00 0.00 C ATOM 587 CZ TYR A 102 -2.947 -2.460 -10.287 1.00 0.00 C ATOM 588 OH TYR A 102 -2.200 -1.554 -11.007 1.00 0.00 O ATOM 0 H TYR A 102 -3.035 -6.225 -7.683 1.00 0.00 H new ATOM 0 HA TYR A 102 -5.584 -7.394 -7.765 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -6.339 -5.106 -8.245 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -5.125 -5.107 -6.981 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -5.612 -4.484 -10.625 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -3.112 -3.858 -7.232 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -4.277 -2.872 -11.908 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -1.777 -2.244 -8.511 1.00 0.00 H new ATOM 0 HH TYR A 102 -1.274 -1.870 -11.070 1.00 0.00 H new ATOM 598 N PHE A 103 -4.168 -7.069 -10.645 1.00 0.00 N ATOM 599 CA PHE A 103 -4.309 -7.324 -12.073 1.00 0.00 C ATOM 600 C PHE A 103 -4.321 -8.822 -12.366 1.00 0.00 C ATOM 601 O PHE A 103 -5.351 -9.382 -12.740 1.00 0.00 O ATOM 602 CB PHE A 103 -3.176 -6.647 -12.846 1.00 0.00 C ATOM 603 CG PHE A 103 -3.570 -6.216 -14.230 1.00 0.00 C ATOM 604 CD1 PHE A 103 -4.260 -7.076 -15.069 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.252 -4.948 -14.687 1.00 0.00 C ATOM 606 CE1 PHE A 103 -4.626 -6.679 -16.341 1.00 0.00 C ATOM 607 CE2 PHE A 103 -3.615 -4.545 -15.958 1.00 0.00 C ATOM 608 CZ PHE A 103 -4.303 -5.411 -16.786 1.00 0.00 C ATOM 0 H PHE A 103 -3.207 -6.932 -10.333 1.00 0.00 H new ATOM 0 HA PHE A 103 -5.262 -6.906 -12.397 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -2.834 -5.776 -12.286 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -2.332 -7.334 -12.914 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -4.515 -8.068 -14.725 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -2.715 -4.267 -14.043 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -5.163 -7.358 -16.986 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -3.361 -3.554 -16.304 1.00 0.00 H new ATOM 0 HZ PHE A 103 -4.588 -5.098 -17.779 1.00 0.00 H new ATOM 618 N CYS A 104 -3.171 -9.468 -12.192 1.00 0.00 N ATOM 619 CA CYS A 104 -3.057 -10.901 -12.438 1.00 0.00 C ATOM 620 C CYS A 104 -2.343 -11.597 -11.283 1.00 0.00 C ATOM 621 O CYS A 104 -1.113 -11.640 -11.240 1.00 0.00 O ATOM 622 CB CYS A 104 -2.300 -11.164 -13.742 1.00 0.00 C ATOM 623 SG CYS A 104 -2.892 -10.198 -15.171 1.00 0.00 S ATOM 0 H CYS A 104 -2.307 -9.022 -11.882 1.00 0.00 H new ATOM 0 HA CYS A 104 -4.066 -11.305 -12.522 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -1.244 -10.945 -13.584 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -2.373 -12.225 -13.982 1.00 0.00 H new ATOM 628 N GLU A 105 -3.117 -12.141 -10.351 1.00 0.00 N ATOM 629 CA GLU A 105 -2.551 -12.835 -9.200 1.00 0.00 C ATOM 630 C GLU A 105 -3.616 -13.651 -8.474 1.00 0.00 C ATOM 631 O GLU A 105 -4.761 -13.733 -8.917 1.00 0.00 O ATOM 632 CB GLU A 105 -1.911 -11.832 -8.237 1.00 0.00 C ATOM 633 CG GLU A 105 -0.392 -11.880 -8.230 1.00 0.00 C ATOM 634 CD GLU A 105 0.166 -12.529 -6.979 1.00 0.00 C ATOM 635 OE1 GLU A 105 -0.158 -13.708 -6.726 1.00 0.00 O ATOM 636 OE2 GLU A 105 0.928 -11.858 -6.251 1.00 0.00 O ATOM 0 H GLU A 105 -4.137 -12.115 -10.369 1.00 0.00 H new ATOM 0 HA GLU A 105 -1.784 -13.519 -9.563 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -2.233 -10.826 -8.506 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -2.277 -12.025 -7.229 1.00 0.00 H new ATOM 0 HG2 GLU A 105 -0.046 -12.430 -9.105 1.00 0.00 H new ATOM 0 HG3 GLU A 105 0.000 -10.866 -8.315 1.00 0.00 H new ATOM 643 N ASN A 106 -3.226 -14.253 -7.355 1.00 0.00 N ATOM 644 CA ASN A 106 -4.141 -15.067 -6.559 1.00 0.00 C ATOM 645 C ASN A 106 -5.350 -14.254 -6.106 1.00 0.00 C ATOM 646 O ASN A 106 -5.360 -13.700 -5.005 1.00 0.00 O ATOM 647 CB ASN A 106 -3.426 -15.660 -5.337 1.00 0.00 C ATOM 648 CG ASN A 106 -2.340 -14.755 -4.774 1.00 0.00 C ATOM 649 OD1 ASN A 106 -2.567 -13.446 -4.818 1.00 0.00 O flip ATOM 650 ND2 ASN A 106 -1.306 -15.231 -4.305 1.00 0.00 N flip ATOM 0 H ASN A 106 -2.280 -14.193 -6.977 1.00 0.00 H new ATOM 0 HA ASN A 106 -4.488 -15.882 -7.194 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -4.161 -15.861 -4.558 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -2.984 -16.617 -5.613 1.00 0.00 H new ATOM 0 HD21 ASN A 106 -1.171 -16.242 -4.290 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -0.584 -14.614 -3.931 1.00 0.00 H new