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 174:sc= 0.267 USER MOD Set 1.2: A 34 CYS SG : rot 88:sc= -0.526 USER MOD Set 1.3: A 36 THR OG1 : rot 118:sc= 0.646 USER MOD Set 1.4: A 48 HIS : no HE2:sc= -8.1! C(o=-7.6!,f=-11!) USER MOD Set 1.5: A 50 CYS SG : rot 54:sc= 0.0924 USER MOD Set 2.1: A 18 CYS SG : rot 156:sc= -0.699 USER MOD Set 2.2: A 21 CYS SG : rot -50:sc= -0.713 USER MOD Set 2.3: A 39 CYS SG : rot -134:sc= -0.655 USER MOD Set 2.4: A 42 HIS : no HD1:sc= -5.17! C(o=-7.2!,f=-10!) USER MOD Single : A 19 THR OG1 : rot 71:sc= 0.0615 USER MOD Single : A 23 LYS NZ :NH3+ -147:sc= 0 (180deg=-0.386) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 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 -10.901 -4.003 -4.180 1.00 0.00 N ATOM 206 CA ARG A 17 -10.398 -4.623 -2.960 1.00 0.00 C ATOM 207 C ARG A 17 -8.915 -4.317 -2.767 1.00 0.00 C ATOM 208 O ARG A 17 -8.153 -4.252 -3.732 1.00 0.00 O ATOM 209 CB ARG A 17 -10.616 -6.136 -3.004 1.00 0.00 C ATOM 210 CG ARG A 17 -12.081 -6.541 -2.990 1.00 0.00 C ATOM 211 CD ARG A 17 -12.241 -8.051 -2.920 1.00 0.00 C ATOM 212 NE ARG A 17 -12.302 -8.657 -4.247 1.00 0.00 N ATOM 213 CZ ARG A 17 -12.778 -9.876 -4.478 1.00 0.00 C ATOM 214 NH1 ARG A 17 -13.233 -10.614 -3.475 1.00 0.00 N ATOM 215 NH2 ARG A 17 -12.801 -10.357 -5.714 1.00 0.00 N ATOM 0 HA ARG A 17 -10.950 -4.208 -2.117 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.146 -6.536 -3.902 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.114 -6.592 -2.151 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.578 -6.081 -2.136 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.573 -6.163 -3.886 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.406 -8.479 -2.364 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.149 -8.294 -2.368 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.960 -8.115 -5.041 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.218 -10.246 -2.524 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.598 -11.549 -3.655 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.453 -9.791 -6.488 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.167 -11.293 -5.890 1.00 0.00 H new ATOM 229 N CYS A 18 -8.513 -4.130 -1.514 1.00 0.00 N ATOM 230 CA CYS A 18 -7.123 -3.831 -1.193 1.00 0.00 C ATOM 231 C CYS A 18 -6.184 -4.833 -1.857 1.00 0.00 C ATOM 232 O CYS A 18 -6.344 -6.045 -1.708 1.00 0.00 O ATOM 233 CB CYS A 18 -6.913 -3.844 0.322 1.00 0.00 C ATOM 234 SG CYS A 18 -5.303 -3.181 0.856 1.00 0.00 S ATOM 0 H CYS A 18 -9.131 -4.180 -0.704 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.894 -2.836 -1.576 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.707 -3.264 0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.010 -4.868 0.683 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.395 -2.750 2.079 1.00 0.00 H new ATOM 239 N THR A 19 -5.201 -4.319 -2.591 1.00 0.00 N ATOM 240 CA THR A 19 -4.236 -5.168 -3.279 1.00 0.00 C ATOM 241 C THR A 19 -3.220 -5.748 -2.301 1.00 0.00 C ATOM 242 O THR A 19 -2.236 -6.366 -2.708 1.00 0.00 O ATOM 243 CB THR A 19 -3.488 -4.391 -4.378 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.424 -3.689 -5.205 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.654 -5.332 -5.234 1.00 0.00 C ATOM 0 H THR A 19 -5.053 -3.319 -2.724 1.00 0.00 H new ATOM 0 HA THR A 19 -4.799 -5.980 -3.738 1.00 0.00 H new ATOM 0 HB THR A 19 -2.821 -3.676 -3.897 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.808 -2.941 -4.702 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.135 -4.760 -6.003 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.924 -5.843 -4.607 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.305 -6.068 -5.706 1.00 0.00 H new ATOM 253 N VAL A 20 -3.465 -5.546 -1.011 1.00 0.00 N ATOM 254 CA VAL A 20 -2.572 -6.051 0.025 1.00 0.00 C ATOM 255 C VAL A 20 -3.291 -7.039 0.937 1.00 0.00 C ATOM 256 O VAL A 20 -2.741 -8.078 1.303 1.00 0.00 O ATOM 257 CB VAL A 20 -1.997 -4.905 0.879 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.218 -5.459 2.061 1.00 0.00 C ATOM 259 CG2 VAL A 20 -1.121 -3.997 0.030 1.00 0.00 C ATOM 0 H VAL A 20 -4.275 -5.036 -0.658 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.754 -6.560 -0.484 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.826 -4.313 1.267 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.819 -4.635 2.653 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.879 -6.064 2.681 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.396 -6.076 1.698 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.723 -3.193 0.649 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.297 -4.574 -0.389 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.714 -3.572 -0.779 1.00 0.00 H new ATOM 269 N CYS A 21 -4.525 -6.708 1.302 1.00 0.00 N ATOM 270 CA CYS A 21 -5.322 -7.564 2.172 1.00 0.00 C ATOM 271 C CYS A 21 -6.707 -7.805 1.578 1.00 0.00 C ATOM 272 O CYS A 21 -7.498 -8.580 2.117 1.00 0.00 O ATOM 273 CB CYS A 21 -5.453 -6.936 3.561 1.00 0.00 C ATOM 274 SG CYS A 21 -6.425 -5.396 3.592 1.00 0.00 S ATOM 0 H CYS A 21 -4.995 -5.852 1.008 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.812 -8.523 2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.916 -7.659 4.233 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.456 -6.732 3.951 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.988 -4.589 2.672 1.00 0.00 H new ATOM 279 N ARG A 22 -6.992 -7.136 0.466 1.00 0.00 N ATOM 280 CA ARG A 22 -8.281 -7.277 -0.201 1.00 0.00 C ATOM 281 C ARG A 22 -9.428 -7.097 0.790 1.00 0.00 C ATOM 282 O ARG A 22 -10.299 -7.959 0.911 1.00 0.00 O ATOM 283 CB ARG A 22 -8.384 -8.646 -0.874 1.00 0.00 C ATOM 284 CG ARG A 22 -7.321 -8.886 -1.933 1.00 0.00 C ATOM 285 CD ARG A 22 -6.022 -9.381 -1.316 1.00 0.00 C ATOM 286 NE ARG A 22 -5.985 -10.837 -1.212 1.00 0.00 N ATOM 287 CZ ARG A 22 -5.488 -11.629 -2.155 1.00 0.00 C ATOM 288 NH1 ARG A 22 -4.987 -11.108 -3.266 1.00 0.00 N ATOM 289 NH2 ARG A 22 -5.490 -12.945 -1.986 1.00 0.00 N ATOM 0 H ARG A 22 -6.348 -6.491 0.008 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.355 -6.500 -0.962 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.308 -9.422 -0.113 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.369 -8.743 -1.331 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.684 -9.617 -2.655 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.136 -7.962 -2.481 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.181 -9.039 -1.919 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.902 -8.944 -0.325 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.362 -11.270 -0.369 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.983 -10.097 -3.398 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.606 -11.718 -3.989 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.873 -13.349 -1.131 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.108 -13.553 -2.711 1.00 0.00 H new ATOM 303 N LYS A 23 -9.421 -5.973 1.498 1.00 0.00 N ATOM 304 CA LYS A 23 -10.460 -5.678 2.477 1.00 0.00 C ATOM 305 C LYS A 23 -11.566 -4.829 1.859 1.00 0.00 C ATOM 306 O LYS A 23 -12.106 -3.931 2.506 1.00 0.00 O ATOM 307 CB LYS A 23 -9.860 -4.954 3.685 1.00 0.00 C ATOM 308 CG LYS A 23 -9.450 -3.521 3.393 1.00 0.00 C ATOM 309 CD LYS A 23 -9.629 -2.631 4.611 1.00 0.00 C ATOM 310 CE LYS A 23 -8.636 -2.981 5.708 1.00 0.00 C ATOM 311 NZ LYS A 23 -8.532 -1.901 6.728 1.00 0.00 N ATOM 0 H LYS A 23 -8.706 -5.250 1.412 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.893 -6.623 2.806 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.587 -4.957 4.497 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.989 -5.508 4.034 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.408 -3.498 3.074 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.045 -3.132 2.567 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.501 -1.588 4.322 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.645 -2.734 4.992 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.941 -3.909 6.192 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.655 -3.159 5.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.560 -1.864 7.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.772 -0.988 6.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.191 -2.096 7.508 1.00 0.00 H new ATOM 325 N ARG A 24 -11.898 -5.120 0.606 1.00 0.00 N ATOM 326 CA ARG A 24 -12.940 -4.382 -0.098 1.00 0.00 C ATOM 327 C ARG A 24 -13.028 -2.946 0.409 1.00 0.00 C ATOM 328 O ARG A 24 -14.100 -2.474 0.787 1.00 0.00 O ATOM 329 CB ARG A 24 -14.292 -5.078 0.073 1.00 0.00 C ATOM 330 CG ARG A 24 -14.538 -5.592 1.482 1.00 0.00 C ATOM 331 CD ARG A 24 -14.037 -7.017 1.651 1.00 0.00 C ATOM 332 NE ARG A 24 -13.839 -7.365 3.056 1.00 0.00 N ATOM 333 CZ ARG A 24 -14.827 -7.708 3.874 1.00 0.00 C ATOM 334 NH1 ARG A 24 -16.076 -7.750 3.430 1.00 0.00 N ATOM 335 NH2 ARG A 24 -14.568 -8.011 5.140 1.00 0.00 N ATOM 0 H ARG A 24 -11.461 -5.861 0.058 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.681 -4.360 -1.157 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.086 -4.381 -0.194 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.352 -5.913 -0.625 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.038 -4.942 2.200 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.604 -5.551 1.704 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.752 -7.708 1.204 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.097 -7.137 1.112 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.890 -7.343 3.429 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -16.280 -7.518 2.458 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.833 -8.014 4.061 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.609 -7.981 5.486 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.328 -8.274 5.767 1.00 0.00 H new ATOM 349 N VAL A 25 -11.892 -2.256 0.416 1.00 0.00 N ATOM 350 CA VAL A 25 -11.839 -0.873 0.876 1.00 0.00 C ATOM 351 C VAL A 25 -13.071 -0.097 0.424 1.00 0.00 C ATOM 352 O VAL A 25 -13.466 0.883 1.054 1.00 0.00 O ATOM 353 CB VAL A 25 -10.576 -0.158 0.361 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.325 -0.797 0.943 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.537 -0.176 -1.160 1.00 0.00 C ATOM 0 H VAL A 25 -10.995 -2.632 0.108 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.811 -0.902 1.965 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.609 0.881 0.688 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.443 -0.278 0.567 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.352 -0.726 2.030 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.282 -1.846 0.649 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.638 0.333 -1.507 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.528 -1.208 -1.512 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.417 0.333 -1.553 1.00 0.00 H new ATOM 412 N PHE A 30 -8.258 4.062 -0.766 1.00 0.00 N ATOM 413 CA PHE A 30 -7.038 4.848 -0.913 1.00 0.00 C ATOM 414 C PHE A 30 -6.239 4.389 -2.130 1.00 0.00 C ATOM 415 O PHE A 30 -5.404 3.490 -2.033 1.00 0.00 O ATOM 416 CB PHE A 30 -6.179 4.736 0.348 1.00 0.00 C ATOM 417 CG PHE A 30 -6.885 5.180 1.596 1.00 0.00 C ATOM 418 CD1 PHE A 30 -7.046 6.528 1.875 1.00 0.00 C ATOM 419 CD2 PHE A 30 -7.389 4.250 2.491 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.696 6.941 3.023 1.00 0.00 C ATOM 421 CE2 PHE A 30 -8.040 4.657 3.641 1.00 0.00 C ATOM 422 CZ PHE A 30 -8.193 6.004 3.907 1.00 0.00 C ATOM 0 HA PHE A 30 -7.322 5.890 -1.059 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.860 3.701 0.470 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.277 5.334 0.218 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -6.659 7.265 1.187 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.272 3.196 2.288 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.815 7.995 3.228 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.429 3.922 4.331 1.00 0.00 H new ATOM 0 HZ PHE A 30 -8.701 6.324 4.805 1.00 0.00 H new ATOM 432 N MET A 31 -6.503 5.012 -3.273 1.00 0.00 N ATOM 433 CA MET A 31 -5.809 4.668 -4.509 1.00 0.00 C ATOM 434 C MET A 31 -4.428 5.315 -4.554 1.00 0.00 C ATOM 435 O MET A 31 -4.303 6.522 -4.760 1.00 0.00 O ATOM 436 CB MET A 31 -6.631 5.109 -5.721 1.00 0.00 C ATOM 437 CG MET A 31 -6.049 4.653 -7.049 1.00 0.00 C ATOM 438 SD MET A 31 -7.223 4.799 -8.409 1.00 0.00 S ATOM 439 CE MET A 31 -7.208 3.126 -9.050 1.00 0.00 C ATOM 0 H MET A 31 -7.192 5.758 -3.370 1.00 0.00 H new ATOM 0 HA MET A 31 -5.686 3.585 -4.538 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.644 4.718 -5.624 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.708 6.196 -5.722 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.162 5.245 -7.275 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.726 3.615 -6.963 1.00 0.00 H new ATOM 0 HE1 MET A 31 -7.888 3.056 -9.899 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.199 2.868 -9.371 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.528 2.435 -8.270 1.00 0.00 H new ATOM 449 N CYS A 32 -3.393 4.504 -4.360 1.00 0.00 N ATOM 450 CA CYS A 32 -2.021 4.997 -4.378 1.00 0.00 C ATOM 451 C CYS A 32 -1.716 5.707 -5.693 1.00 0.00 C ATOM 452 O CYS A 32 -2.549 5.744 -6.599 1.00 0.00 O ATOM 453 CB CYS A 32 -1.040 3.842 -4.169 1.00 0.00 C ATOM 454 SG CYS A 32 0.552 4.341 -3.437 1.00 0.00 S ATOM 0 H CYS A 32 -3.479 3.502 -4.188 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.907 5.713 -3.564 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.506 3.096 -3.525 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.851 3.361 -5.129 1.00 0.00 H new ATOM 0 HG CYS A 32 1.264 3.283 -3.184 1.00 0.00 H new ATOM 459 N ARG A 33 -0.515 6.270 -5.790 1.00 0.00 N ATOM 460 CA ARG A 33 -0.100 6.980 -6.994 1.00 0.00 C ATOM 461 C ARG A 33 0.342 6.001 -8.078 1.00 0.00 C ATOM 462 O ARG A 33 0.097 6.219 -9.264 1.00 0.00 O ATOM 463 CB ARG A 33 1.039 7.949 -6.672 1.00 0.00 C ATOM 464 CG ARG A 33 2.211 7.296 -5.958 1.00 0.00 C ATOM 465 CD ARG A 33 3.521 7.999 -6.278 1.00 0.00 C ATOM 466 NE ARG A 33 4.031 7.633 -7.597 1.00 0.00 N ATOM 467 CZ ARG A 33 5.318 7.665 -7.922 1.00 0.00 C ATOM 468 NH1 ARG A 33 6.222 8.044 -7.028 1.00 0.00 N ATOM 469 NH2 ARG A 33 5.705 7.316 -9.142 1.00 0.00 N ATOM 0 H ARG A 33 0.187 6.248 -5.050 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.955 7.545 -7.366 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.394 8.399 -7.599 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.652 8.758 -6.052 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.040 7.316 -4.882 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.278 6.248 -6.250 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.374 9.078 -6.233 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.262 7.747 -5.520 1.00 0.00 H new ATOM 0 HE ARG A 33 3.362 7.337 -8.307 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.929 8.312 -6.088 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.210 8.068 -7.280 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.013 7.023 -9.832 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.694 7.341 -9.390 1.00 0.00 H new ATOM 483 N CYS A 34 0.995 4.921 -7.661 1.00 0.00 N ATOM 484 CA CYS A 34 1.473 3.908 -8.595 1.00 0.00 C ATOM 485 C CYS A 34 0.340 3.421 -9.495 1.00 0.00 C ATOM 486 O CYS A 34 0.567 3.027 -10.638 1.00 0.00 O ATOM 487 CB CYS A 34 2.078 2.727 -7.834 1.00 0.00 C ATOM 488 SG CYS A 34 1.113 2.208 -6.378 1.00 0.00 S ATOM 0 H CYS A 34 1.205 4.725 -6.682 1.00 0.00 H new ATOM 0 HA CYS A 34 2.242 4.360 -9.221 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.173 1.881 -8.514 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.085 2.993 -7.513 1.00 0.00 H new ATOM 0 HG CYS A 34 0.210 1.345 -6.741 1.00 0.00 H new ATOM 493 N GLY A 35 -0.881 3.451 -8.969 1.00 0.00 N ATOM 494 CA GLY A 35 -2.030 3.010 -9.737 1.00 0.00 C ATOM 495 C GLY A 35 -2.703 1.795 -9.129 1.00 0.00 C ATOM 496 O GLY A 35 -3.217 0.936 -9.846 1.00 0.00 O ATOM 0 H GLY A 35 -1.094 3.773 -8.025 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.751 3.824 -9.806 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.715 2.776 -10.754 1.00 0.00 H new ATOM 500 N THR A 36 -2.700 1.722 -7.802 1.00 0.00 N ATOM 501 CA THR A 36 -3.312 0.603 -7.097 1.00 0.00 C ATOM 502 C THR A 36 -4.198 1.090 -5.956 1.00 0.00 C ATOM 503 O THR A 36 -4.120 2.249 -5.546 1.00 0.00 O ATOM 504 CB THR A 36 -2.247 -0.356 -6.531 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.215 0.391 -5.876 1.00 0.00 O ATOM 506 CG2 THR A 36 -1.641 -1.205 -7.639 1.00 0.00 C ATOM 0 H THR A 36 -2.280 2.425 -7.194 1.00 0.00 H new ATOM 0 HA THR A 36 -3.922 0.068 -7.825 1.00 0.00 H new ATOM 0 HB THR A 36 -2.729 -1.017 -5.811 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.185 0.145 -4.928 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.892 -1.874 -7.216 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.425 -1.793 -8.117 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.172 -0.557 -8.379 1.00 0.00 H new ATOM 514 N THR A 37 -5.041 0.198 -5.444 1.00 0.00 N ATOM 515 CA THR A 37 -5.942 0.537 -4.350 1.00 0.00 C ATOM 516 C THR A 37 -5.566 -0.212 -3.077 1.00 0.00 C ATOM 517 O THR A 37 -5.326 -1.419 -3.102 1.00 0.00 O ATOM 518 CB THR A 37 -7.405 0.217 -4.708 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.720 0.744 -6.001 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.355 0.798 -3.672 1.00 0.00 C ATOM 0 H THR A 37 -5.118 -0.765 -5.770 1.00 0.00 H new ATOM 0 HA THR A 37 -5.844 1.609 -4.180 1.00 0.00 H new ATOM 0 HB THR A 37 -7.524 -0.866 -4.720 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.652 0.535 -6.222 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.383 0.559 -3.946 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.132 0.372 -2.694 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.232 1.880 -3.632 1.00 0.00 H new ATOM 528 N PHE A 38 -5.518 0.512 -1.963 1.00 0.00 N ATOM 529 CA PHE A 38 -5.171 -0.084 -0.678 1.00 0.00 C ATOM 530 C PHE A 38 -6.092 0.428 0.425 1.00 0.00 C ATOM 531 O PHE A 38 -6.934 1.296 0.194 1.00 0.00 O ATOM 532 CB PHE A 38 -3.714 0.223 -0.326 1.00 0.00 C ATOM 533 CG PHE A 38 -2.744 -0.149 -1.411 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.439 -1.477 -1.660 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.137 0.830 -2.181 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.546 -1.822 -2.657 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.243 0.491 -3.180 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.949 -0.837 -3.419 1.00 0.00 C ATOM 0 H PHE A 38 -5.715 1.512 -1.925 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.297 -1.164 -0.760 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.617 1.287 -0.112 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.449 -0.311 0.586 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.904 -2.252 -1.068 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.365 1.870 -1.999 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.315 -2.861 -2.840 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.775 1.264 -3.772 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.253 -1.105 -4.201 1.00 0.00 H new ATOM 548 N CYS A 39 -5.926 -0.116 1.626 1.00 0.00 N ATOM 549 CA CYS A 39 -6.742 0.283 2.767 1.00 0.00 C ATOM 550 C CYS A 39 -6.015 1.321 3.618 1.00 0.00 C ATOM 551 O CYS A 39 -4.813 1.534 3.465 1.00 0.00 O ATOM 552 CB CYS A 39 -7.094 -0.937 3.620 1.00 0.00 C ATOM 553 SG CYS A 39 -5.651 -1.776 4.349 1.00 0.00 S ATOM 0 H CYS A 39 -5.233 -0.835 1.835 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.661 0.729 2.387 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.763 -0.625 4.422 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.643 -1.650 3.006 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.761 -3.059 4.174 1.00 0.00 H new ATOM 558 N GLY A 40 -6.755 1.963 4.517 1.00 0.00 N ATOM 559 CA GLY A 40 -6.165 2.970 5.379 1.00 0.00 C ATOM 560 C GLY A 40 -4.921 2.471 6.088 1.00 0.00 C ATOM 561 O GLY A 40 -4.068 3.262 6.491 1.00 0.00 O ATOM 0 H GLY A 40 -7.752 1.804 4.663 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.913 3.849 4.786 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.900 3.285 6.120 1.00 0.00 H new ATOM 565 N SER A 41 -4.818 1.155 6.241 1.00 0.00 N ATOM 566 CA SER A 41 -3.672 0.551 6.911 1.00 0.00 C ATOM 567 C SER A 41 -2.554 0.255 5.915 1.00 0.00 C ATOM 568 O SER A 41 -1.379 0.210 6.279 1.00 0.00 O ATOM 569 CB SER A 41 -4.090 -0.738 7.622 1.00 0.00 C ATOM 570 OG SER A 41 -4.979 -0.464 8.692 1.00 0.00 O ATOM 0 H SER A 41 -5.514 0.487 5.910 1.00 0.00 H new ATOM 0 HA SER A 41 -3.300 1.261 7.650 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.568 -1.411 6.910 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.206 -1.251 8.001 1.00 0.00 H new ATOM 0 HG SER A 41 -5.233 -1.303 9.129 1.00 0.00 H new ATOM 576 N HIS A 42 -2.930 0.055 4.656 1.00 0.00 N ATOM 577 CA HIS A 42 -1.961 -0.236 3.606 1.00 0.00 C ATOM 578 C HIS A 42 -1.993 0.839 2.523 1.00 0.00 C ATOM 579 O HIS A 42 -1.617 0.591 1.377 1.00 0.00 O ATOM 580 CB HIS A 42 -2.241 -1.607 2.988 1.00 0.00 C ATOM 581 CG HIS A 42 -2.139 -2.736 3.966 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.764 -3.951 3.781 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.478 -2.831 5.144 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.494 -4.744 4.802 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.714 -4.088 5.643 1.00 0.00 N ATOM 0 H HIS A 42 -3.899 0.089 4.338 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.968 -0.245 4.056 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.240 -1.603 2.553 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.539 -1.779 2.172 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.877 -2.061 5.605 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -2.850 -5.756 4.928 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.347 -4.456 6.521 1.00 0.00 H new ATOM 593 N ARG A 43 -2.445 2.032 2.895 1.00 0.00 N ATOM 594 CA ARG A 43 -2.528 3.144 1.955 1.00 0.00 C ATOM 595 C ARG A 43 -1.144 3.720 1.671 1.00 0.00 C ATOM 596 O ARG A 43 -0.903 4.284 0.603 1.00 0.00 O ATOM 597 CB ARG A 43 -3.445 4.237 2.506 1.00 0.00 C ATOM 598 CG ARG A 43 -2.844 5.006 3.671 1.00 0.00 C ATOM 599 CD ARG A 43 -3.836 6.000 4.254 1.00 0.00 C ATOM 600 NE ARG A 43 -3.734 7.311 3.619 1.00 0.00 N ATOM 601 CZ ARG A 43 -2.936 8.279 4.055 1.00 0.00 C ATOM 602 NH1 ARG A 43 -2.173 8.084 5.122 1.00 0.00 N ATOM 603 NH2 ARG A 43 -2.898 9.446 3.424 1.00 0.00 N ATOM 0 H ARG A 43 -2.759 2.254 3.840 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.944 2.768 1.020 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.685 4.936 1.705 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.384 3.785 2.826 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.530 4.307 4.446 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.951 5.535 3.337 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.849 5.616 4.132 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.661 6.101 5.325 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.307 7.493 2.795 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.198 7.189 5.610 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.561 8.829 5.455 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.482 9.601 2.602 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.284 10.188 3.761 1.00 0.00 H new ATOM 617 N TYR A 44 -0.240 3.576 2.634 1.00 0.00 N ATOM 618 CA TYR A 44 1.118 4.085 2.488 1.00 0.00 C ATOM 619 C TYR A 44 1.881 3.306 1.421 1.00 0.00 C ATOM 620 O TYR A 44 1.673 2.109 1.223 1.00 0.00 O ATOM 621 CB TYR A 44 1.861 4.004 3.823 1.00 0.00 C ATOM 622 CG TYR A 44 1.296 4.918 4.887 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.646 6.261 4.935 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.410 4.437 5.844 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.132 7.099 5.906 1.00 0.00 C ATOM 626 CE2 TYR A 44 -0.110 5.268 6.817 1.00 0.00 C ATOM 627 CZ TYR A 44 0.255 6.598 6.845 1.00 0.00 C ATOM 628 OH TYR A 44 -0.260 7.430 7.812 1.00 0.00 O ATOM 0 H TYR A 44 -0.423 3.111 3.523 1.00 0.00 H new ATOM 0 HA TYR A 44 1.056 5.128 2.176 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.830 2.976 4.185 1.00 0.00 H new ATOM 0 HB3 TYR A 44 2.910 4.253 3.661 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.332 6.657 4.201 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.123 3.396 5.826 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.416 8.141 5.929 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.799 4.879 7.552 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.862 6.921 8.394 1.00 0.00 H new ATOM 638 N PRO A 45 2.786 4.001 0.717 1.00 0.00 N ATOM 639 CA PRO A 45 3.600 3.395 -0.341 1.00 0.00 C ATOM 640 C PRO A 45 4.634 2.418 0.209 1.00 0.00 C ATOM 641 O PRO A 45 4.835 1.338 -0.344 1.00 0.00 O ATOM 642 CB PRO A 45 4.292 4.598 -0.988 1.00 0.00 C ATOM 643 CG PRO A 45 4.332 5.633 0.082 1.00 0.00 C ATOM 644 CD PRO A 45 3.086 5.431 0.900 1.00 0.00 C ATOM 0 HA PRO A 45 2.997 2.809 -1.034 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.295 4.342 -1.328 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.740 4.951 -1.859 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.225 5.524 0.697 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.360 6.635 -0.345 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.250 5.676 1.949 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.269 6.061 0.549 1.00 0.00 H new ATOM 652 N GLU A 46 5.285 2.806 1.301 1.00 0.00 N ATOM 653 CA GLU A 46 6.298 1.963 1.925 1.00 0.00 C ATOM 654 C GLU A 46 5.703 0.625 2.354 1.00 0.00 C ATOM 655 O GLU A 46 6.332 -0.423 2.206 1.00 0.00 O ATOM 656 CB GLU A 46 6.909 2.673 3.135 1.00 0.00 C ATOM 657 CG GLU A 46 5.902 2.990 4.228 1.00 0.00 C ATOM 658 CD GLU A 46 6.492 3.843 5.334 1.00 0.00 C ATOM 659 OE1 GLU A 46 7.162 3.280 6.225 1.00 0.00 O ATOM 660 OE2 GLU A 46 6.284 5.074 5.309 1.00 0.00 O ATOM 0 H GLU A 46 5.129 3.698 1.771 1.00 0.00 H new ATOM 0 HA GLU A 46 7.080 1.774 1.190 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.699 2.048 3.551 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.377 3.600 2.804 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.048 3.508 3.791 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.527 2.059 4.653 1.00 0.00 H new ATOM 667 N VAL A 47 4.486 0.669 2.888 1.00 0.00 N ATOM 668 CA VAL A 47 3.805 -0.539 3.339 1.00 0.00 C ATOM 669 C VAL A 47 3.703 -1.564 2.215 1.00 0.00 C ATOM 670 O VAL A 47 4.086 -2.723 2.380 1.00 0.00 O ATOM 671 CB VAL A 47 2.391 -0.224 3.861 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.691 -1.498 4.310 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.456 0.787 4.996 1.00 0.00 C ATOM 0 H VAL A 47 3.952 1.528 3.019 1.00 0.00 H new ATOM 0 HA VAL A 47 4.401 -0.954 4.152 1.00 0.00 H new ATOM 0 HB VAL A 47 1.811 0.213 3.048 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.693 -1.255 4.676 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.612 -2.186 3.468 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.266 -1.967 5.109 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.448 0.998 5.353 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.052 0.380 5.812 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.914 1.708 4.637 1.00 0.00 H new ATOM 683 N HIS A 48 3.184 -1.130 1.070 1.00 0.00 N ATOM 684 CA HIS A 48 3.033 -2.010 -0.083 1.00 0.00 C ATOM 685 C HIS A 48 4.192 -1.831 -1.059 1.00 0.00 C ATOM 686 O HIS A 48 4.009 -1.898 -2.274 1.00 0.00 O ATOM 687 CB HIS A 48 1.707 -1.733 -0.792 1.00 0.00 C ATOM 688 CG HIS A 48 1.601 -0.344 -1.342 1.00 0.00 C ATOM 689 ND1 HIS A 48 0.847 0.646 -0.747 1.00 0.00 N ATOM 690 CD2 HIS A 48 2.160 0.219 -2.438 1.00 0.00 C ATOM 691 CE1 HIS A 48 0.946 1.757 -1.455 1.00 0.00 C ATOM 692 NE2 HIS A 48 1.738 1.525 -2.486 1.00 0.00 N ATOM 0 H HIS A 48 2.861 -0.175 0.917 1.00 0.00 H new ATOM 0 HA HIS A 48 3.038 -3.040 0.274 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.583 -2.448 -1.606 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.888 -1.902 -0.093 1.00 0.00 H new ATOM 0 HD1 HIS A 48 0.299 0.537 0.106 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.816 -0.268 -3.144 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.462 2.695 -1.229 1.00 0.00 H new ATOM 700 N GLY A 49 5.385 -1.604 -0.518 1.00 0.00 N ATOM 701 CA GLY A 49 6.556 -1.419 -1.355 1.00 0.00 C ATOM 702 C GLY A 49 6.232 -0.710 -2.655 1.00 0.00 C ATOM 703 O GLY A 49 6.216 -1.327 -3.721 1.00 0.00 O ATOM 0 H GLY A 49 5.561 -1.545 0.485 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.303 -0.844 -0.808 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.999 -2.390 -1.575 1.00 0.00 H new ATOM 707 N CYS A 50 5.972 0.590 -2.570 1.00 0.00 N ATOM 708 CA CYS A 50 5.645 1.384 -3.748 1.00 0.00 C ATOM 709 C CYS A 50 6.847 1.492 -4.682 1.00 0.00 C ATOM 710 O CYS A 50 7.886 2.041 -4.315 1.00 0.00 O ATOM 711 CB CYS A 50 5.180 2.782 -3.334 1.00 0.00 C ATOM 712 SG CYS A 50 4.266 3.677 -4.631 1.00 0.00 S ATOM 0 H CYS A 50 5.981 1.117 -1.696 1.00 0.00 H new ATOM 0 HA CYS A 50 4.837 0.882 -4.280 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.546 2.696 -2.452 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.050 3.372 -3.045 1.00 0.00 H new ATOM 0 HG CYS A 50 3.277 2.944 -5.050 1.00 0.00 H new