USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 227 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 32 CYS SG : rot 175:sc= 1.48 USER MOD Set 1.2: A 34 CYS SG : rot -72:sc= 0.294 USER MOD Set 1.3: A 36 THR OG1 : rot -71:sc= 0.339 USER MOD Set 1.4: A 48 HIS : no HE2:sc= -7.39! C(o=-5.1!,f=-9.2!) USER MOD Set 1.5: A 50 CYS SG : rot 103:sc= 0.145 USER MOD Set 2.1: A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 37 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 18 CYS SG : rot 153:sc= -0.789 USER MOD Set 3.2: A 21 CYS SG : rot -47:sc= -0.429 USER MOD Set 3.3: A 39 CYS SG : rot -131:sc= -0.167 USER MOD Set 3.4: A 42 HIS : no HD1:sc= -7.2! C(o=-8.6!,f=-11!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 155:sc= -0.106 (180deg=-0.852) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 205 N ARG A 17 -10.659 -3.666 -4.211 1.00 0.00 N ATOM 206 CA ARG A 17 -10.207 -4.460 -3.075 1.00 0.00 C ATOM 207 C ARG A 17 -8.719 -4.245 -2.819 1.00 0.00 C ATOM 208 O ARG A 17 -7.910 -4.261 -3.748 1.00 0.00 O ATOM 209 CB ARG A 17 -10.485 -5.944 -3.320 1.00 0.00 C ATOM 210 CG ARG A 17 -11.958 -6.264 -3.516 1.00 0.00 C ATOM 211 CD ARG A 17 -12.292 -7.667 -3.033 1.00 0.00 C ATOM 212 NE ARG A 17 -13.722 -7.837 -2.791 1.00 0.00 N ATOM 213 CZ ARG A 17 -14.292 -9.012 -2.549 1.00 0.00 C ATOM 214 NH1 ARG A 17 -13.557 -10.115 -2.516 1.00 0.00 N ATOM 215 NH2 ARG A 17 -15.600 -9.085 -2.338 1.00 0.00 N ATOM 0 HA ARG A 17 -10.760 -4.135 -2.194 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.931 -6.268 -4.201 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.106 -6.520 -2.476 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.564 -5.538 -2.975 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.215 -6.170 -4.571 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.961 -8.394 -3.775 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.742 -7.875 -2.115 1.00 0.00 H new ATOM 0 HE ARG A 17 -14.316 -7.008 -2.809 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.551 -10.063 -2.677 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.997 -11.016 -2.330 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -16.168 -8.238 -2.362 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -16.037 -9.988 -2.152 1.00 0.00 H new ATOM 229 N CYS A 18 -8.364 -4.044 -1.555 1.00 0.00 N ATOM 230 CA CYS A 18 -6.973 -3.825 -1.176 1.00 0.00 C ATOM 231 C CYS A 18 -6.071 -4.902 -1.770 1.00 0.00 C ATOM 232 O CYS A 18 -6.257 -6.093 -1.517 1.00 0.00 O ATOM 233 CB CYS A 18 -6.834 -3.811 0.348 1.00 0.00 C ATOM 234 SG CYS A 18 -5.222 -3.204 0.942 1.00 0.00 S ATOM 0 H CYS A 18 -9.021 -4.028 -0.775 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.663 -2.858 -1.572 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.623 -3.187 0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.992 -4.821 0.726 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.360 -2.698 2.132 1.00 0.00 H new ATOM 239 N THR A 19 -5.092 -4.476 -2.563 1.00 0.00 N ATOM 240 CA THR A 19 -4.162 -5.403 -3.194 1.00 0.00 C ATOM 241 C THR A 19 -3.200 -5.998 -2.172 1.00 0.00 C ATOM 242 O THR A 19 -2.283 -6.740 -2.526 1.00 0.00 O ATOM 243 CB THR A 19 -3.350 -4.714 -4.307 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.187 -3.810 -5.036 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.754 -5.741 -5.257 1.00 0.00 C ATOM 0 H THR A 19 -4.923 -3.494 -2.783 1.00 0.00 H new ATOM 0 HA THR A 19 -4.761 -6.201 -3.633 1.00 0.00 H new ATOM 0 HB THR A 19 -2.536 -4.158 -3.842 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.663 -3.375 -5.741 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.185 -5.231 -6.034 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.094 -6.409 -4.703 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.555 -6.321 -5.715 1.00 0.00 H new ATOM 253 N VAL A 20 -3.414 -5.668 -0.902 1.00 0.00 N ATOM 254 CA VAL A 20 -2.566 -6.171 0.172 1.00 0.00 C ATOM 255 C VAL A 20 -3.328 -7.147 1.062 1.00 0.00 C ATOM 256 O VAL A 20 -2.842 -8.236 1.368 1.00 0.00 O ATOM 257 CB VAL A 20 -2.018 -5.023 1.039 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.394 -5.567 2.315 1.00 0.00 C ATOM 259 CG2 VAL A 20 -1.010 -4.197 0.253 1.00 0.00 C ATOM 0 H VAL A 20 -4.168 -5.054 -0.592 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.731 -6.690 -0.300 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.848 -4.374 1.318 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.012 -4.740 2.914 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.147 -6.111 2.885 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.575 -6.240 2.061 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.633 -3.390 0.881 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.181 -4.833 -0.057 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.493 -3.775 -0.628 1.00 0.00 H new ATOM 269 N CYS A 21 -4.527 -6.749 1.476 1.00 0.00 N ATOM 270 CA CYS A 21 -5.358 -7.587 2.331 1.00 0.00 C ATOM 271 C CYS A 21 -6.720 -7.837 1.690 1.00 0.00 C ATOM 272 O CYS A 21 -7.511 -8.641 2.183 1.00 0.00 O ATOM 273 CB CYS A 21 -5.540 -6.931 3.702 1.00 0.00 C ATOM 274 SG CYS A 21 -6.430 -5.342 3.653 1.00 0.00 S ATOM 0 H CYS A 21 -4.944 -5.851 1.233 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.854 -8.545 2.458 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.081 -7.618 4.353 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.559 -6.772 4.150 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.940 -4.599 2.706 1.00 0.00 H new ATOM 279 N ARG A 22 -6.985 -7.143 0.588 1.00 0.00 N ATOM 280 CA ARG A 22 -8.251 -7.289 -0.120 1.00 0.00 C ATOM 281 C ARG A 22 -9.430 -7.071 0.824 1.00 0.00 C ATOM 282 O ARG A 22 -10.330 -7.907 0.914 1.00 0.00 O ATOM 283 CB ARG A 22 -8.345 -8.675 -0.760 1.00 0.00 C ATOM 284 CG ARG A 22 -7.167 -9.012 -1.660 1.00 0.00 C ATOM 285 CD ARG A 22 -7.396 -8.527 -3.082 1.00 0.00 C ATOM 286 NE ARG A 22 -6.741 -9.385 -4.065 1.00 0.00 N ATOM 287 CZ ARG A 22 -7.241 -10.543 -4.480 1.00 0.00 C ATOM 288 NH1 ARG A 22 -8.397 -10.979 -3.999 1.00 0.00 N ATOM 289 NH2 ARG A 22 -6.586 -11.268 -5.378 1.00 0.00 N ATOM 0 H ARG A 22 -6.340 -6.474 0.166 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.290 -6.532 -0.903 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.416 -9.425 0.027 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.265 -8.736 -1.342 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.261 -8.557 -1.261 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.007 -10.090 -1.663 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.466 -8.494 -3.286 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.021 -7.509 -3.182 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.850 -9.078 -4.455 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.904 -10.425 -3.309 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.779 -11.869 -4.319 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.697 -10.936 -5.751 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.972 -12.157 -5.695 1.00 0.00 H new ATOM 303 N LYS A 23 -9.419 -5.943 1.526 1.00 0.00 N ATOM 304 CA LYS A 23 -10.487 -5.614 2.463 1.00 0.00 C ATOM 305 C LYS A 23 -11.626 -4.886 1.756 1.00 0.00 C ATOM 306 O LYS A 23 -12.391 -4.153 2.383 1.00 0.00 O ATOM 307 CB LYS A 23 -9.945 -4.750 3.603 1.00 0.00 C ATOM 308 CG LYS A 23 -9.697 -3.305 3.205 1.00 0.00 C ATOM 309 CD LYS A 23 -9.954 -2.356 4.364 1.00 0.00 C ATOM 310 CE LYS A 23 -11.421 -1.965 4.449 1.00 0.00 C ATOM 311 NZ LYS A 23 -12.183 -2.866 5.357 1.00 0.00 N ATOM 0 H LYS A 23 -8.682 -5.241 1.464 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.875 -6.546 2.875 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.651 -4.774 4.433 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.013 -5.184 3.965 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.668 -3.192 2.862 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.343 -3.041 2.367 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.648 -2.828 5.297 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.344 -1.461 4.245 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.503 -0.938 4.804 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.863 -1.994 3.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -13.017 -2.364 5.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.490 -3.709 4.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.575 -3.154 6.150 1.00 0.00 H new ATOM 325 N ARG A 24 -11.733 -5.093 0.447 1.00 0.00 N ATOM 326 CA ARG A 24 -12.779 -4.457 -0.344 1.00 0.00 C ATOM 327 C ARG A 24 -13.012 -3.021 0.118 1.00 0.00 C ATOM 328 O ARG A 24 -14.150 -2.605 0.333 1.00 0.00 O ATOM 329 CB ARG A 24 -14.080 -5.254 -0.245 1.00 0.00 C ATOM 330 CG ARG A 24 -14.697 -5.241 1.145 1.00 0.00 C ATOM 331 CD ARG A 24 -16.211 -5.374 1.083 1.00 0.00 C ATOM 332 NE ARG A 24 -16.644 -6.763 1.210 1.00 0.00 N ATOM 333 CZ ARG A 24 -17.828 -7.123 1.694 1.00 0.00 C ATOM 334 NH1 ARG A 24 -18.692 -6.200 2.094 1.00 0.00 N ATOM 335 NH2 ARG A 24 -18.149 -8.407 1.779 1.00 0.00 N ATOM 0 H ARG A 24 -11.108 -5.696 -0.088 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.452 -4.438 -1.384 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.799 -4.849 -0.957 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.887 -6.286 -0.538 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.283 -6.058 1.736 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.432 -4.314 1.653 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.660 -4.780 1.879 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.572 -4.967 0.139 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.002 -7.497 0.911 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -18.448 -5.212 2.030 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -19.600 -6.478 2.465 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.487 -9.120 1.473 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -19.058 -8.682 2.151 1.00 0.00 H new ATOM 349 N VAL A 25 -11.926 -2.270 0.269 1.00 0.00 N ATOM 350 CA VAL A 25 -12.012 -0.881 0.705 1.00 0.00 C ATOM 351 C VAL A 25 -13.206 -0.178 0.068 1.00 0.00 C ATOM 352 O VAL A 25 -13.770 0.753 0.641 1.00 0.00 O ATOM 353 CB VAL A 25 -10.728 -0.104 0.359 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.542 -0.662 1.129 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.469 -0.144 -1.139 1.00 0.00 C ATOM 0 H VAL A 25 -10.976 -2.600 0.096 1.00 0.00 H new ATOM 0 HA VAL A 25 -12.138 -0.896 1.788 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.863 0.937 0.653 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.644 -0.100 0.871 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.730 -0.575 2.199 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.401 -1.711 0.869 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.558 0.410 -1.366 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.354 -1.179 -1.461 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.309 0.308 -1.666 1.00 0.00 H new ATOM 412 N PHE A 30 -8.133 4.067 -0.551 1.00 0.00 N ATOM 413 CA PHE A 30 -7.132 5.018 -1.020 1.00 0.00 C ATOM 414 C PHE A 30 -6.398 4.477 -2.243 1.00 0.00 C ATOM 415 O PHE A 30 -5.743 3.437 -2.177 1.00 0.00 O ATOM 416 CB PHE A 30 -6.131 5.328 0.094 1.00 0.00 C ATOM 417 CG PHE A 30 -6.657 6.286 1.124 1.00 0.00 C ATOM 418 CD1 PHE A 30 -6.570 7.655 0.925 1.00 0.00 C ATOM 419 CD2 PHE A 30 -7.238 5.819 2.292 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.054 8.540 1.870 1.00 0.00 C ATOM 421 CE2 PHE A 30 -7.724 6.699 3.240 1.00 0.00 C ATOM 422 CZ PHE A 30 -7.631 8.061 3.030 1.00 0.00 C ATOM 0 HA PHE A 30 -7.645 5.937 -1.304 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.848 4.398 0.586 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.225 5.743 -0.348 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -6.118 8.035 0.020 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.312 4.755 2.463 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -6.981 9.604 1.702 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.177 6.322 4.145 1.00 0.00 H new ATOM 0 HZ PHE A 30 -8.009 8.750 3.771 1.00 0.00 H new ATOM 432 N MET A 31 -6.513 5.190 -3.359 1.00 0.00 N ATOM 433 CA MET A 31 -5.860 4.782 -4.597 1.00 0.00 C ATOM 434 C MET A 31 -4.460 5.379 -4.696 1.00 0.00 C ATOM 435 O MET A 31 -4.295 6.542 -5.066 1.00 0.00 O ATOM 436 CB MET A 31 -6.696 5.210 -5.805 1.00 0.00 C ATOM 437 CG MET A 31 -6.259 4.560 -7.108 1.00 0.00 C ATOM 438 SD MET A 31 -7.610 4.403 -8.292 1.00 0.00 S ATOM 439 CE MET A 31 -7.291 2.769 -8.954 1.00 0.00 C ATOM 0 H MET A 31 -7.052 6.053 -3.431 1.00 0.00 H new ATOM 0 HA MET A 31 -5.773 3.696 -4.591 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.741 4.964 -5.619 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.638 6.293 -5.911 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.458 5.150 -7.553 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.849 3.572 -6.897 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.045 2.526 -9.702 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.303 2.749 -9.415 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.330 2.036 -8.148 1.00 0.00 H new ATOM 449 N CYS A 32 -3.455 4.577 -4.361 1.00 0.00 N ATOM 450 CA CYS A 32 -2.069 5.026 -4.411 1.00 0.00 C ATOM 451 C CYS A 32 -1.764 5.703 -5.744 1.00 0.00 C ATOM 452 O CYS A 32 -2.566 5.652 -6.676 1.00 0.00 O ATOM 453 CB CYS A 32 -1.120 3.844 -4.198 1.00 0.00 C ATOM 454 SG CYS A 32 0.548 4.321 -3.643 1.00 0.00 S ATOM 0 H CYS A 32 -3.575 3.612 -4.052 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.920 5.752 -3.612 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.557 3.169 -3.462 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.035 3.287 -5.131 1.00 0.00 H new ATOM 0 HG CYS A 32 1.242 3.252 -3.387 1.00 0.00 H new ATOM 459 N ARG A 33 -0.598 6.336 -5.827 1.00 0.00 N ATOM 460 CA ARG A 33 -0.187 7.025 -7.045 1.00 0.00 C ATOM 461 C ARG A 33 0.248 6.026 -8.113 1.00 0.00 C ATOM 462 O ARG A 33 -0.022 6.212 -9.300 1.00 0.00 O ATOM 463 CB ARG A 33 0.954 7.998 -6.745 1.00 0.00 C ATOM 464 CG ARG A 33 2.177 7.333 -6.134 1.00 0.00 C ATOM 465 CD ARG A 33 3.411 8.213 -6.259 1.00 0.00 C ATOM 466 NE ARG A 33 4.407 7.908 -5.236 1.00 0.00 N ATOM 467 CZ ARG A 33 5.369 8.749 -4.872 1.00 0.00 C ATOM 468 NH1 ARG A 33 5.463 9.941 -5.446 1.00 0.00 N ATOM 469 NH2 ARG A 33 6.238 8.399 -3.933 1.00 0.00 N ATOM 0 H ARG A 33 0.079 6.386 -5.065 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.042 7.585 -7.423 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.246 8.498 -7.668 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.593 8.770 -6.065 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.988 7.117 -5.082 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.358 6.378 -6.628 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.853 8.079 -7.246 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.119 9.260 -6.180 1.00 0.00 H new ATOM 0 HE ARG A 33 4.362 6.999 -4.775 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.796 10.213 -6.168 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.202 10.585 -5.165 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.168 7.483 -3.489 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.976 9.046 -3.655 1.00 0.00 H new ATOM 483 N CYS A 34 0.924 4.966 -7.684 1.00 0.00 N ATOM 484 CA CYS A 34 1.399 3.937 -8.602 1.00 0.00 C ATOM 485 C CYS A 34 0.271 3.457 -9.510 1.00 0.00 C ATOM 486 O CYS A 34 0.503 3.076 -10.657 1.00 0.00 O ATOM 487 CB CYS A 34 1.979 2.756 -7.822 1.00 0.00 C ATOM 488 SG CYS A 34 0.937 2.196 -6.437 1.00 0.00 S ATOM 0 H CYS A 34 1.156 4.797 -6.705 1.00 0.00 H new ATOM 0 HA CYS A 34 2.182 4.372 -9.223 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.133 1.922 -8.507 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.959 3.036 -7.435 1.00 0.00 H new ATOM 0 HG CYS A 34 0.987 3.069 -5.475 1.00 0.00 H new ATOM 493 N GLY A 35 -0.952 3.479 -8.988 1.00 0.00 N ATOM 494 CA GLY A 35 -2.098 3.043 -9.765 1.00 0.00 C ATOM 495 C GLY A 35 -2.808 1.860 -9.138 1.00 0.00 C ATOM 496 O GLY A 35 -3.344 1.003 -9.841 1.00 0.00 O ATOM 0 H GLY A 35 -1.169 3.791 -8.041 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.799 3.871 -9.868 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.771 2.776 -10.770 1.00 0.00 H new ATOM 500 N THR A 36 -2.811 1.810 -7.809 1.00 0.00 N ATOM 501 CA THR A 36 -3.457 0.721 -7.087 1.00 0.00 C ATOM 502 C THR A 36 -4.313 1.253 -5.943 1.00 0.00 C ATOM 503 O THR A 36 -4.313 2.451 -5.657 1.00 0.00 O ATOM 504 CB THR A 36 -2.423 -0.270 -6.521 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.308 0.444 -5.975 1.00 0.00 O ATOM 506 CG2 THR A 36 -1.939 -1.224 -7.603 1.00 0.00 C ATOM 0 H THR A 36 -2.373 2.511 -7.211 1.00 0.00 H new ATOM 0 HA THR A 36 -4.093 0.201 -7.803 1.00 0.00 H new ATOM 0 HB THR A 36 -2.903 -0.851 -5.734 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.782 0.836 -6.703 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.209 -1.914 -7.180 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.785 -1.787 -7.997 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.475 -0.655 -8.409 1.00 0.00 H new ATOM 514 N THR A 37 -5.043 0.354 -5.289 1.00 0.00 N ATOM 515 CA THR A 37 -5.905 0.733 -4.176 1.00 0.00 C ATOM 516 C THR A 37 -5.531 -0.027 -2.909 1.00 0.00 C ATOM 517 O THR A 37 -5.266 -1.228 -2.949 1.00 0.00 O ATOM 518 CB THR A 37 -7.388 0.471 -4.499 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.728 1.067 -5.757 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.286 1.032 -3.408 1.00 0.00 C ATOM 0 H THR A 37 -5.054 -0.641 -5.511 1.00 0.00 H new ATOM 0 HA THR A 37 -5.760 1.801 -4.013 1.00 0.00 H new ATOM 0 HB THR A 37 -7.540 -0.607 -4.555 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.672 0.895 -5.956 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.329 0.835 -3.658 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.045 0.556 -2.458 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.130 2.108 -3.325 1.00 0.00 H new ATOM 528 N PHE A 38 -5.512 0.681 -1.784 1.00 0.00 N ATOM 529 CA PHE A 38 -5.170 0.073 -0.504 1.00 0.00 C ATOM 530 C PHE A 38 -6.045 0.632 0.615 1.00 0.00 C ATOM 531 O PHE A 38 -6.823 1.563 0.404 1.00 0.00 O ATOM 532 CB PHE A 38 -3.694 0.311 -0.180 1.00 0.00 C ATOM 533 CG PHE A 38 -2.759 -0.187 -1.245 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.548 -1.545 -1.421 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.090 0.704 -2.069 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.688 -2.005 -2.400 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.229 0.250 -3.050 1.00 0.00 C ATOM 538 CZ PHE A 38 -1.028 -1.107 -3.216 1.00 0.00 C ATOM 0 H PHE A 38 -5.730 1.676 -1.733 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.349 -0.999 -0.580 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.530 1.379 -0.034 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.453 -0.181 0.763 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.061 -2.252 -0.786 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.243 1.766 -1.943 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.532 -3.066 -2.527 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.714 0.955 -3.686 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.356 -1.465 -3.982 1.00 0.00 H new ATOM 548 N CYS A 39 -5.911 0.057 1.805 1.00 0.00 N ATOM 549 CA CYS A 39 -6.688 0.496 2.958 1.00 0.00 C ATOM 550 C CYS A 39 -5.888 1.474 3.814 1.00 0.00 C ATOM 551 O CYS A 39 -4.686 1.645 3.619 1.00 0.00 O ATOM 552 CB CYS A 39 -7.112 -0.708 3.802 1.00 0.00 C ATOM 553 SG CYS A 39 -5.722 -1.625 4.540 1.00 0.00 S ATOM 0 H CYS A 39 -5.272 -0.714 1.996 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.578 1.006 2.591 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.771 -0.365 4.599 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.692 -1.389 3.179 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.864 -2.895 4.300 1.00 0.00 H new ATOM 558 N GLY A 40 -6.565 2.113 4.763 1.00 0.00 N ATOM 559 CA GLY A 40 -5.902 3.065 5.634 1.00 0.00 C ATOM 560 C GLY A 40 -4.677 2.479 6.308 1.00 0.00 C ATOM 561 O GLY A 40 -3.787 3.212 6.739 1.00 0.00 O ATOM 0 H GLY A 40 -7.561 1.988 4.944 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.610 3.941 5.054 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.604 3.406 6.395 1.00 0.00 H new ATOM 565 N SER A 41 -4.632 1.154 6.401 1.00 0.00 N ATOM 566 CA SER A 41 -3.509 0.470 7.032 1.00 0.00 C ATOM 567 C SER A 41 -2.404 0.189 6.018 1.00 0.00 C ATOM 568 O SER A 41 -1.224 0.139 6.367 1.00 0.00 O ATOM 569 CB SER A 41 -3.977 -0.839 7.670 1.00 0.00 C ATOM 570 OG SER A 41 -4.928 -0.598 8.692 1.00 0.00 O ATOM 0 H SER A 41 -5.360 0.533 6.048 1.00 0.00 H new ATOM 0 HA SER A 41 -3.108 1.122 7.808 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.414 -1.483 6.907 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.121 -1.372 8.084 1.00 0.00 H new ATOM 0 HG SER A 41 -5.212 -1.451 9.082 1.00 0.00 H new ATOM 576 N HIS A 42 -2.796 0.006 4.761 1.00 0.00 N ATOM 577 CA HIS A 42 -1.839 -0.270 3.695 1.00 0.00 C ATOM 578 C HIS A 42 -1.884 0.821 2.630 1.00 0.00 C ATOM 579 O HIS A 42 -1.530 0.588 1.474 1.00 0.00 O ATOM 580 CB HIS A 42 -2.129 -1.631 3.061 1.00 0.00 C ATOM 581 CG HIS A 42 -2.107 -2.765 4.039 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.850 -3.915 3.875 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.425 -2.921 5.198 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.627 -4.729 4.891 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.765 -4.150 5.708 1.00 0.00 N ATOM 0 H HIS A 42 -3.769 0.044 4.456 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.840 -0.286 4.131 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.106 -1.597 2.579 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.394 -1.822 2.279 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.741 -2.211 5.639 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.073 -5.703 5.030 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.410 -4.551 6.576 1.00 0.00 H new ATOM 593 N ARG A 43 -2.322 2.011 3.027 1.00 0.00 N ATOM 594 CA ARG A 43 -2.414 3.138 2.105 1.00 0.00 C ATOM 595 C ARG A 43 -1.029 3.686 1.776 1.00 0.00 C ATOM 596 O ARG A 43 -0.790 4.174 0.671 1.00 0.00 O ATOM 597 CB ARG A 43 -3.284 4.244 2.705 1.00 0.00 C ATOM 598 CG ARG A 43 -2.637 4.957 3.881 1.00 0.00 C ATOM 599 CD ARG A 43 -3.570 5.995 4.485 1.00 0.00 C ATOM 600 NE ARG A 43 -3.269 6.249 5.892 1.00 0.00 N ATOM 601 CZ ARG A 43 -3.920 7.137 6.634 1.00 0.00 C ATOM 602 NH1 ARG A 43 -4.904 7.853 6.106 1.00 0.00 N ATOM 603 NH2 ARG A 43 -3.588 7.312 7.907 1.00 0.00 N ATOM 0 H ARG A 43 -2.619 2.220 3.980 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.873 2.784 1.182 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.514 4.975 1.930 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.232 3.814 3.029 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.360 4.228 4.643 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.717 5.440 3.553 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.489 6.926 3.923 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.601 5.654 4.391 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.517 5.715 6.328 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.162 7.722 5.128 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.403 8.535 6.678 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.832 6.764 8.317 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.089 7.995 8.476 1.00 0.00 H new ATOM 617 N TYR A 44 -0.121 3.603 2.742 1.00 0.00 N ATOM 618 CA TYR A 44 1.240 4.094 2.556 1.00 0.00 C ATOM 619 C TYR A 44 1.956 3.312 1.459 1.00 0.00 C ATOM 620 O TYR A 44 1.704 2.127 1.241 1.00 0.00 O ATOM 621 CB TYR A 44 2.024 3.993 3.865 1.00 0.00 C ATOM 622 CG TYR A 44 1.489 4.885 4.962 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.821 6.234 5.012 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.651 4.380 5.949 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.335 7.052 6.013 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.159 5.192 6.952 1.00 0.00 C ATOM 627 CZ TYR A 44 0.504 6.527 6.980 1.00 0.00 C ATOM 628 OH TYR A 44 0.017 7.340 7.978 1.00 0.00 O ATOM 0 H TYR A 44 -0.302 3.201 3.662 1.00 0.00 H new ATOM 0 HA TYR A 44 1.184 5.140 2.254 1.00 0.00 H new ATOM 0 HB2 TYR A 44 2.008 2.959 4.209 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.066 4.250 3.675 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.470 6.649 4.255 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.380 3.335 5.931 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.604 8.098 6.038 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.492 4.784 7.710 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.554 6.816 8.578 1.00 0.00 H new ATOM 638 N PRO A 45 2.872 3.990 0.752 1.00 0.00 N ATOM 639 CA PRO A 45 3.645 3.380 -0.333 1.00 0.00 C ATOM 640 C PRO A 45 4.654 2.357 0.178 1.00 0.00 C ATOM 641 O PRO A 45 4.781 1.266 -0.378 1.00 0.00 O ATOM 642 CB PRO A 45 4.366 4.571 -0.968 1.00 0.00 C ATOM 643 CG PRO A 45 4.460 5.582 0.122 1.00 0.00 C ATOM 644 CD PRO A 45 3.223 5.405 0.958 1.00 0.00 C ATOM 0 HA PRO A 45 3.009 2.830 -1.027 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.354 4.288 -1.332 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.812 4.960 -1.822 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.359 5.430 0.719 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.515 6.591 -0.286 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.414 5.623 2.009 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.421 6.069 0.635 1.00 0.00 H new ATOM 652 N GLU A 46 5.369 2.717 1.240 1.00 0.00 N ATOM 653 CA GLU A 46 6.367 1.829 1.825 1.00 0.00 C ATOM 654 C GLU A 46 5.739 0.499 2.232 1.00 0.00 C ATOM 655 O GLU A 46 6.331 -0.564 2.041 1.00 0.00 O ATOM 656 CB GLU A 46 7.021 2.491 3.039 1.00 0.00 C ATOM 657 CG GLU A 46 6.081 2.657 4.222 1.00 0.00 C ATOM 658 CD GLU A 46 6.593 3.660 5.237 1.00 0.00 C ATOM 659 OE1 GLU A 46 6.956 4.783 4.832 1.00 0.00 O ATOM 660 OE2 GLU A 46 6.629 3.320 6.439 1.00 0.00 O ATOM 0 H GLU A 46 5.276 3.616 1.712 1.00 0.00 H new ATOM 0 HA GLU A 46 7.131 1.635 1.072 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.879 1.895 3.349 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.401 3.470 2.748 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.103 2.977 3.862 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.942 1.692 4.709 1.00 0.00 H new ATOM 667 N VAL A 47 4.537 0.566 2.796 1.00 0.00 N ATOM 668 CA VAL A 47 3.829 -0.631 3.231 1.00 0.00 C ATOM 669 C VAL A 47 3.698 -1.636 2.092 1.00 0.00 C ATOM 670 O VAL A 47 4.018 -2.815 2.250 1.00 0.00 O ATOM 671 CB VAL A 47 2.425 -0.290 3.764 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.668 -1.559 4.126 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.522 0.643 4.962 1.00 0.00 C ATOM 0 H VAL A 47 4.033 1.437 2.962 1.00 0.00 H new ATOM 0 HA VAL A 47 4.417 -1.072 4.035 1.00 0.00 H new ATOM 0 HB VAL A 47 1.871 0.222 2.977 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.678 -1.298 4.501 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.567 -2.187 3.241 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.216 -2.102 4.896 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.521 0.873 5.326 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.093 0.160 5.754 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.021 1.565 4.665 1.00 0.00 H new ATOM 683 N HIS A 48 3.225 -1.163 0.944 1.00 0.00 N ATOM 684 CA HIS A 48 3.053 -2.020 -0.224 1.00 0.00 C ATOM 685 C HIS A 48 4.195 -1.823 -1.216 1.00 0.00 C ATOM 686 O HIS A 48 3.995 -1.880 -2.428 1.00 0.00 O ATOM 687 CB HIS A 48 1.715 -1.727 -0.904 1.00 0.00 C ATOM 688 CG HIS A 48 1.615 -0.339 -1.456 1.00 0.00 C ATOM 689 ND1 HIS A 48 0.915 0.671 -0.830 1.00 0.00 N ATOM 690 CD2 HIS A 48 2.133 0.206 -2.581 1.00 0.00 C ATOM 691 CE1 HIS A 48 1.005 1.777 -1.548 1.00 0.00 C ATOM 692 NE2 HIS A 48 1.739 1.522 -2.615 1.00 0.00 N ATOM 0 H HIS A 48 2.954 -0.191 0.797 1.00 0.00 H new ATOM 0 HA HIS A 48 3.063 -3.057 0.112 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.563 -2.442 -1.712 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.910 -1.882 -0.186 1.00 0.00 H new ATOM 0 HD1 HIS A 48 0.407 0.579 0.050 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.743 -0.299 -3.315 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.555 2.728 -1.303 1.00 0.00 H new ATOM 700 N GLY A 49 5.395 -1.591 -0.691 1.00 0.00 N ATOM 701 CA GLY A 49 6.551 -1.389 -1.545 1.00 0.00 C ATOM 702 C GLY A 49 6.197 -0.700 -2.847 1.00 0.00 C ATOM 703 O GLY A 49 6.288 -1.298 -3.920 1.00 0.00 O ATOM 0 H GLY A 49 5.587 -1.539 0.309 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.293 -0.793 -1.012 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.012 -2.353 -1.761 1.00 0.00 H new ATOM 707 N CYS A 50 5.790 0.562 -2.756 1.00 0.00 N ATOM 708 CA CYS A 50 5.418 1.333 -3.935 1.00 0.00 C ATOM 709 C CYS A 50 6.487 1.221 -5.018 1.00 0.00 C ATOM 710 O CYS A 50 7.643 0.902 -4.736 1.00 0.00 O ATOM 711 CB CYS A 50 5.205 2.802 -3.563 1.00 0.00 C ATOM 712 SG CYS A 50 4.234 3.745 -4.783 1.00 0.00 S ATOM 0 H CYS A 50 5.710 1.072 -1.876 1.00 0.00 H new ATOM 0 HA CYS A 50 4.486 0.925 -4.326 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.702 2.852 -2.597 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.177 3.279 -3.441 1.00 0.00 H new ATOM 0 HG CYS A 50 3.020 3.900 -4.345 1.00 0.00 H new