USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=12 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 -131:sc= 0.146 USER MOD Set 1.2: A 34 CYS SG : rot 79:sc= -0.357 USER MOD Set 1.3: A 36 THR OG1 : rot 125:sc= 1.92 USER MOD Set 1.4: A 48 HIS :FLIP no HE2:sc= -12.3! C(o=-13!,f=-10!) USER MOD Set 1.5: A 50 CYS SG : rot 45:sc= 0.104 USER MOD Set 2.1: A 18 CYS SG : rot 147:sc= -0.344 USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= -0.816 USER MOD Set 2.3: A 39 CYS SG : rot -138:sc= 0.448 USER MOD Set 2.4: A 42 HIS : no HD1:sc= -6.97! C(o=-7.7!,f=-11!) USER MOD Single : A 19 THR OG1 : rot 67:sc= 0.259 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -11.080 -3.474 -3.918 1.00 0.00 N ATOM 206 CA ARG A 17 -10.480 -4.420 -2.985 1.00 0.00 C ATOM 207 C ARG A 17 -8.995 -4.126 -2.792 1.00 0.00 C ATOM 208 O ARG A 17 -8.232 -4.068 -3.757 1.00 0.00 O ATOM 209 CB ARG A 17 -10.666 -5.853 -3.488 1.00 0.00 C ATOM 210 CG ARG A 17 -12.115 -6.311 -3.500 1.00 0.00 C ATOM 211 CD ARG A 17 -12.229 -7.806 -3.251 1.00 0.00 C ATOM 212 NE ARG A 17 -13.579 -8.302 -3.505 1.00 0.00 N ATOM 213 CZ ARG A 17 -14.069 -8.508 -4.722 1.00 0.00 C ATOM 214 NH1 ARG A 17 -13.324 -8.262 -5.791 1.00 0.00 N ATOM 215 NH2 ARG A 17 -15.307 -8.961 -4.872 1.00 0.00 N ATOM 0 HA ARG A 17 -10.982 -4.312 -2.024 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.261 -5.930 -4.497 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.086 -6.528 -2.859 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.675 -5.770 -2.737 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.567 -6.066 -4.461 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.522 -8.335 -3.890 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.951 -8.024 -2.220 1.00 0.00 H new ATOM 0 HE ARG A 17 -14.178 -8.501 -2.704 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.372 -7.914 -5.680 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.703 -8.421 -6.724 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -15.883 -9.151 -4.052 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -15.682 -9.119 -5.807 1.00 0.00 H new ATOM 229 N CYS A 18 -8.592 -3.940 -1.540 1.00 0.00 N ATOM 230 CA CYS A 18 -7.199 -3.651 -1.219 1.00 0.00 C ATOM 231 C CYS A 18 -6.259 -4.536 -2.032 1.00 0.00 C ATOM 232 O CYS A 18 -6.657 -5.587 -2.535 1.00 0.00 O ATOM 233 CB CYS A 18 -6.945 -3.855 0.276 1.00 0.00 C ATOM 234 SG CYS A 18 -5.356 -3.181 0.859 1.00 0.00 S ATOM 0 H CYS A 18 -9.211 -3.984 -0.730 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.001 -2.610 -1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.754 -3.388 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.978 -4.922 0.497 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.489 -2.747 2.077 1.00 0.00 H new ATOM 239 N THR A 19 -5.008 -4.104 -2.156 1.00 0.00 N ATOM 240 CA THR A 19 -4.010 -4.855 -2.908 1.00 0.00 C ATOM 241 C THR A 19 -3.058 -5.593 -1.973 1.00 0.00 C ATOM 242 O THR A 19 -2.122 -6.255 -2.421 1.00 0.00 O ATOM 243 CB THR A 19 -3.193 -3.934 -3.833 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.071 -3.192 -4.686 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.220 -4.742 -4.679 1.00 0.00 C ATOM 0 H THR A 19 -4.662 -3.237 -1.745 1.00 0.00 H new ATOM 0 HA THR A 19 -4.552 -5.579 -3.516 1.00 0.00 H new ATOM 0 HB THR A 19 -2.623 -3.244 -3.210 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.595 -2.562 -4.148 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.654 -4.070 -5.324 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.534 -5.283 -4.027 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.774 -5.453 -5.292 1.00 0.00 H new ATOM 253 N VAL A 20 -3.303 -5.474 -0.672 1.00 0.00 N ATOM 254 CA VAL A 20 -2.469 -6.132 0.326 1.00 0.00 C ATOM 255 C VAL A 20 -3.259 -7.181 1.099 1.00 0.00 C ATOM 256 O VAL A 20 -2.779 -8.291 1.331 1.00 0.00 O ATOM 257 CB VAL A 20 -1.877 -5.115 1.320 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.285 -5.829 2.526 1.00 0.00 C ATOM 259 CG2 VAL A 20 -0.829 -4.249 0.636 1.00 0.00 C ATOM 0 H VAL A 20 -4.073 -4.928 -0.285 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.656 -6.619 -0.212 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.680 -4.466 1.670 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.872 -5.094 3.217 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.064 -6.402 3.029 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.494 -6.503 2.198 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.422 -3.536 1.353 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.026 -4.881 0.256 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.288 -3.708 -0.192 1.00 0.00 H new ATOM 269 N CYS A 21 -4.476 -6.823 1.496 1.00 0.00 N ATOM 270 CA CYS A 21 -5.335 -7.733 2.244 1.00 0.00 C ATOM 271 C CYS A 21 -6.715 -7.832 1.599 1.00 0.00 C ATOM 272 O CYS A 21 -7.604 -8.511 2.112 1.00 0.00 O ATOM 273 CB CYS A 21 -5.471 -7.264 3.694 1.00 0.00 C ATOM 274 SG CYS A 21 -6.278 -5.641 3.878 1.00 0.00 S ATOM 0 H CYS A 21 -4.889 -5.909 1.312 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.874 -8.721 2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.041 -8.006 4.253 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.479 -7.218 4.144 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.348 -5.332 5.139 1.00 0.00 H new ATOM 279 N ARG A 22 -6.884 -7.150 0.470 1.00 0.00 N ATOM 280 CA ARG A 22 -8.154 -7.161 -0.245 1.00 0.00 C ATOM 281 C ARG A 22 -9.325 -7.031 0.725 1.00 0.00 C ATOM 282 O ARG A 22 -10.232 -7.864 0.735 1.00 0.00 O ATOM 283 CB ARG A 22 -8.294 -8.447 -1.061 1.00 0.00 C ATOM 284 CG ARG A 22 -7.126 -8.702 -2.000 1.00 0.00 C ATOM 285 CD ARG A 22 -5.980 -9.401 -1.286 1.00 0.00 C ATOM 286 NE ARG A 22 -6.161 -10.850 -1.249 1.00 0.00 N ATOM 287 CZ ARG A 22 -5.156 -11.714 -1.165 1.00 0.00 C ATOM 288 NH1 ARG A 22 -3.905 -11.278 -1.110 1.00 0.00 N ATOM 289 NH2 ARG A 22 -5.401 -13.018 -1.136 1.00 0.00 N ATOM 0 H ARG A 22 -6.158 -6.584 0.032 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.168 -6.307 -0.922 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.392 -9.291 -0.379 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.214 -8.399 -1.644 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.459 -9.312 -2.840 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.776 -7.756 -2.413 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.042 -9.166 -1.789 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.900 -9.019 -0.268 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.111 -11.218 -1.290 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.713 -10.277 -1.132 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.135 -11.944 -1.045 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.362 -13.357 -1.178 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.628 -13.681 -1.071 1.00 0.00 H new ATOM 303 N LYS A 23 -9.299 -5.982 1.540 1.00 0.00 N ATOM 304 CA LYS A 23 -10.357 -5.742 2.514 1.00 0.00 C ATOM 305 C LYS A 23 -11.497 -4.942 1.892 1.00 0.00 C ATOM 306 O LYS A 23 -12.063 -4.052 2.528 1.00 0.00 O ATOM 307 CB LYS A 23 -9.801 -4.998 3.729 1.00 0.00 C ATOM 308 CG LYS A 23 -9.432 -3.553 3.441 1.00 0.00 C ATOM 309 CD LYS A 23 -9.627 -2.673 4.664 1.00 0.00 C ATOM 310 CE LYS A 23 -11.099 -2.373 4.907 1.00 0.00 C ATOM 311 NZ LYS A 23 -11.366 -2.017 6.328 1.00 0.00 N ATOM 0 H LYS A 23 -8.556 -5.284 1.545 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.747 -6.708 2.835 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.541 -5.023 4.529 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.919 -5.524 4.094 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.393 -3.500 3.115 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.043 -3.177 2.620 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.206 -3.167 5.540 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.081 -1.739 4.532 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.414 -1.553 4.262 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.697 -3.242 4.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.380 -1.820 6.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.090 -2.809 6.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.815 -1.173 6.584 1.00 0.00 H new ATOM 325 N ARG A 24 -11.830 -5.265 0.647 1.00 0.00 N ATOM 326 CA ARG A 24 -12.903 -4.576 -0.060 1.00 0.00 C ATOM 327 C ARG A 24 -12.959 -3.104 0.338 1.00 0.00 C ATOM 328 O ARG A 24 -14.035 -2.555 0.578 1.00 0.00 O ATOM 329 CB ARG A 24 -14.247 -5.245 0.231 1.00 0.00 C ATOM 330 CG ARG A 24 -14.223 -6.756 0.068 1.00 0.00 C ATOM 331 CD ARG A 24 -15.152 -7.439 1.061 1.00 0.00 C ATOM 332 NE ARG A 24 -15.414 -8.829 0.698 1.00 0.00 N ATOM 333 CZ ARG A 24 -16.501 -9.494 1.073 1.00 0.00 C ATOM 334 NH1 ARG A 24 -17.423 -8.898 1.817 1.00 0.00 N ATOM 335 NH2 ARG A 24 -16.668 -10.757 0.703 1.00 0.00 N ATOM 0 H ARG A 24 -11.372 -5.999 0.107 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.698 -4.638 -1.129 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.551 -5.003 1.249 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.003 -4.828 -0.435 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.519 -7.018 -0.948 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.206 -7.122 0.209 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.709 -7.401 2.056 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.094 -6.893 1.110 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.725 -9.316 0.125 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.298 -7.927 2.103 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -18.257 -9.411 2.104 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.961 -11.218 0.130 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.503 -11.267 0.991 1.00 0.00 H new ATOM 349 N VAL A 25 -11.793 -2.470 0.407 1.00 0.00 N ATOM 350 CA VAL A 25 -11.709 -1.062 0.775 1.00 0.00 C ATOM 351 C VAL A 25 -12.801 -0.248 0.091 1.00 0.00 C ATOM 352 O VAL A 25 -12.851 -0.164 -1.136 1.00 0.00 O ATOM 353 CB VAL A 25 -10.336 -0.467 0.410 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.253 -1.025 1.321 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.009 -0.741 -1.050 1.00 0.00 C ATOM 0 H VAL A 25 -10.893 -2.909 0.213 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.844 -1.010 1.855 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.377 0.613 0.554 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.290 -0.593 1.048 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.483 -0.773 2.356 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.209 -2.109 1.212 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.036 -0.314 -1.291 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.986 -1.817 -1.222 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.771 -0.289 -1.685 1.00 0.00 H new ATOM 412 N PHE A 30 -7.752 4.105 -0.262 1.00 0.00 N ATOM 413 CA PHE A 30 -6.776 5.058 -0.778 1.00 0.00 C ATOM 414 C PHE A 30 -6.125 4.533 -2.054 1.00 0.00 C ATOM 415 O PHE A 30 -5.473 3.490 -2.048 1.00 0.00 O ATOM 416 CB PHE A 30 -5.702 5.341 0.275 1.00 0.00 C ATOM 417 CG PHE A 30 -6.213 6.111 1.460 1.00 0.00 C ATOM 418 CD1 PHE A 30 -7.058 5.512 2.380 1.00 0.00 C ATOM 419 CD2 PHE A 30 -5.849 7.434 1.653 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.530 6.218 3.471 1.00 0.00 C ATOM 421 CE2 PHE A 30 -6.317 8.145 2.742 1.00 0.00 C ATOM 422 CZ PHE A 30 -7.158 7.536 3.652 1.00 0.00 C ATOM 0 HA PHE A 30 -7.300 5.985 -1.012 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.284 4.395 0.619 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.889 5.900 -0.188 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.351 4.482 2.243 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.192 7.915 0.944 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.189 5.740 4.181 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.025 9.176 2.881 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.524 8.089 4.504 1.00 0.00 H new ATOM 432 N MET A 31 -6.309 5.265 -3.149 1.00 0.00 N ATOM 433 CA MET A 31 -5.740 4.874 -4.433 1.00 0.00 C ATOM 434 C MET A 31 -4.343 5.461 -4.610 1.00 0.00 C ATOM 435 O MET A 31 -4.190 6.623 -4.986 1.00 0.00 O ATOM 436 CB MET A 31 -6.647 5.331 -5.577 1.00 0.00 C ATOM 437 CG MET A 31 -6.265 4.745 -6.927 1.00 0.00 C ATOM 438 SD MET A 31 -7.633 4.757 -8.101 1.00 0.00 S ATOM 439 CE MET A 31 -7.389 3.185 -8.923 1.00 0.00 C ATOM 0 H MET A 31 -6.847 6.131 -3.172 1.00 0.00 H new ATOM 0 HA MET A 31 -5.663 3.787 -4.452 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.676 5.053 -5.347 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.617 6.419 -5.641 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.431 5.311 -7.341 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.918 3.721 -6.789 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.161 3.047 -9.680 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.408 3.171 -9.398 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.450 2.379 -8.192 1.00 0.00 H new ATOM 449 N CYS A 32 -3.327 4.650 -4.337 1.00 0.00 N ATOM 450 CA CYS A 32 -1.942 5.088 -4.465 1.00 0.00 C ATOM 451 C CYS A 32 -1.699 5.731 -5.827 1.00 0.00 C ATOM 452 O CYS A 32 -2.572 5.721 -6.695 1.00 0.00 O ATOM 453 CB CYS A 32 -0.991 3.906 -4.270 1.00 0.00 C ATOM 454 SG CYS A 32 0.681 4.379 -3.724 1.00 0.00 S ATOM 0 H CYS A 32 -3.437 3.685 -4.025 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.749 5.832 -3.692 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.422 3.224 -3.537 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.913 3.357 -5.209 1.00 0.00 H new ATOM 0 HG CYS A 32 1.565 3.789 -4.473 1.00 0.00 H new ATOM 459 N ARG A 33 -0.507 6.290 -6.007 1.00 0.00 N ATOM 460 CA ARG A 33 -0.149 6.938 -7.263 1.00 0.00 C ATOM 461 C ARG A 33 0.181 5.904 -8.335 1.00 0.00 C ATOM 462 O ARG A 33 -0.190 6.060 -9.499 1.00 0.00 O ATOM 463 CB ARG A 33 1.045 7.873 -7.057 1.00 0.00 C ATOM 464 CG ARG A 33 2.265 7.182 -6.469 1.00 0.00 C ATOM 465 CD ARG A 33 3.526 8.004 -6.680 1.00 0.00 C ATOM 466 NE ARG A 33 3.586 9.155 -5.783 1.00 0.00 N ATOM 467 CZ ARG A 33 4.702 9.573 -5.196 1.00 0.00 C ATOM 468 NH1 ARG A 33 5.846 8.937 -5.410 1.00 0.00 N ATOM 469 NH2 ARG A 33 4.676 10.628 -4.392 1.00 0.00 N ATOM 0 H ARG A 33 0.227 6.307 -5.299 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.006 7.522 -7.598 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.316 8.319 -8.014 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.747 8.689 -6.398 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.112 7.016 -5.403 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.387 6.202 -6.930 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.401 7.374 -6.520 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.566 8.348 -7.714 1.00 0.00 H new ATOM 0 HE ARG A 33 2.723 9.666 -5.597 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.870 8.125 -6.027 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.701 9.260 -4.958 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.798 11.119 -4.224 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.534 10.948 -3.942 1.00 0.00 H new ATOM 483 N CYS A 34 0.881 4.847 -7.935 1.00 0.00 N ATOM 484 CA CYS A 34 1.262 3.787 -8.860 1.00 0.00 C ATOM 485 C CYS A 34 0.062 3.324 -9.681 1.00 0.00 C ATOM 486 O CYS A 34 0.202 2.938 -10.841 1.00 0.00 O ATOM 487 CB CYS A 34 1.856 2.603 -8.094 1.00 0.00 C ATOM 488 SG CYS A 34 0.923 2.140 -6.600 1.00 0.00 S ATOM 0 H CYS A 34 1.196 4.702 -6.976 1.00 0.00 H new ATOM 0 HA CYS A 34 2.014 4.186 -9.541 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.906 1.741 -8.760 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.880 2.845 -7.809 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.127 1.453 -6.940 1.00 0.00 H new ATOM 493 N GLY A 35 -1.119 3.367 -9.071 1.00 0.00 N ATOM 494 CA GLY A 35 -2.326 2.950 -9.760 1.00 0.00 C ATOM 495 C GLY A 35 -3.006 1.778 -9.081 1.00 0.00 C ATOM 496 O GLY A 35 -3.589 0.920 -9.744 1.00 0.00 O ATOM 0 H GLY A 35 -1.261 3.683 -8.112 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.020 3.789 -9.811 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.079 2.678 -10.786 1.00 0.00 H new ATOM 500 N THR A 36 -2.930 1.739 -7.755 1.00 0.00 N ATOM 501 CA THR A 36 -3.540 0.662 -6.986 1.00 0.00 C ATOM 502 C THR A 36 -4.363 1.212 -5.826 1.00 0.00 C ATOM 503 O THR A 36 -4.248 2.386 -5.471 1.00 0.00 O ATOM 504 CB THR A 36 -2.477 -0.305 -6.432 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.284 0.414 -6.102 1.00 0.00 O ATOM 506 CG2 THR A 36 -2.155 -1.393 -7.446 1.00 0.00 C ATOM 0 H THR A 36 -2.452 2.441 -7.191 1.00 0.00 H new ATOM 0 HA THR A 36 -4.195 0.119 -7.668 1.00 0.00 H new ATOM 0 HB THR A 36 -2.878 -0.774 -5.533 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.048 0.245 -5.166 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.402 -2.064 -7.033 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.059 -1.958 -7.673 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.773 -0.937 -8.360 1.00 0.00 H new ATOM 514 N THR A 37 -5.194 0.357 -5.238 1.00 0.00 N ATOM 515 CA THR A 37 -6.036 0.757 -4.118 1.00 0.00 C ATOM 516 C THR A 37 -5.701 -0.042 -2.864 1.00 0.00 C ATOM 517 O THR A 37 -5.704 -1.273 -2.881 1.00 0.00 O ATOM 518 CB THR A 37 -7.530 0.575 -4.446 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.775 0.906 -5.817 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.392 1.448 -3.546 1.00 0.00 C ATOM 0 H THR A 37 -5.302 -0.617 -5.519 1.00 0.00 H new ATOM 0 HA THR A 37 -5.838 1.813 -3.935 1.00 0.00 H new ATOM 0 HB THR A 37 -7.793 -0.469 -4.273 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.727 0.786 -6.017 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.443 1.302 -3.796 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.226 1.173 -2.505 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.126 2.495 -3.692 1.00 0.00 H new ATOM 528 N PHE A 38 -5.413 0.665 -1.777 1.00 0.00 N ATOM 529 CA PHE A 38 -5.075 0.021 -0.513 1.00 0.00 C ATOM 530 C PHE A 38 -6.025 0.465 0.595 1.00 0.00 C ATOM 531 O PHE A 38 -6.908 1.295 0.376 1.00 0.00 O ATOM 532 CB PHE A 38 -3.631 0.343 -0.122 1.00 0.00 C ATOM 533 CG PHE A 38 -2.628 -0.029 -1.175 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.146 -1.325 -1.266 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.167 0.918 -2.076 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.221 -1.669 -2.234 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.243 0.579 -3.047 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.770 -0.716 -3.127 1.00 0.00 C ATOM 0 H PHE A 38 -5.407 1.684 -1.746 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.177 -1.056 -0.644 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.549 1.410 0.086 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.388 -0.182 0.802 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.497 -2.075 -0.573 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.534 1.932 -2.019 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -0.851 -2.682 -2.292 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.891 1.327 -3.743 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.049 -0.983 -3.886 1.00 0.00 H new ATOM 548 N CYS A 39 -5.838 -0.094 1.786 1.00 0.00 N ATOM 549 CA CYS A 39 -6.678 0.242 2.930 1.00 0.00 C ATOM 550 C CYS A 39 -6.041 1.348 3.766 1.00 0.00 C ATOM 551 O CYS A 39 -4.939 1.808 3.470 1.00 0.00 O ATOM 552 CB CYS A 39 -6.915 -0.996 3.797 1.00 0.00 C ATOM 553 SG CYS A 39 -5.392 -1.882 4.259 1.00 0.00 S ATOM 0 H CYS A 39 -5.112 -0.782 1.984 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.635 0.601 2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.438 -0.696 4.705 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.573 -1.681 3.262 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.590 -3.163 4.164 1.00 0.00 H new ATOM 558 N GLY A 40 -6.743 1.770 4.813 1.00 0.00 N ATOM 559 CA GLY A 40 -6.231 2.818 5.676 1.00 0.00 C ATOM 560 C GLY A 40 -4.943 2.420 6.369 1.00 0.00 C ATOM 561 O GLY A 40 -4.182 3.277 6.820 1.00 0.00 O ATOM 0 H GLY A 40 -7.657 1.405 5.079 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.060 3.719 5.086 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.982 3.066 6.426 1.00 0.00 H new ATOM 565 N SER A 41 -4.698 1.117 6.456 1.00 0.00 N ATOM 566 CA SER A 41 -3.495 0.607 7.105 1.00 0.00 C ATOM 567 C SER A 41 -2.397 0.338 6.080 1.00 0.00 C ATOM 568 O SER A 41 -1.209 0.400 6.395 1.00 0.00 O ATOM 569 CB SER A 41 -3.811 -0.675 7.878 1.00 0.00 C ATOM 570 OG SER A 41 -2.910 -0.856 8.956 1.00 0.00 O ATOM 0 H SER A 41 -5.316 0.395 6.086 1.00 0.00 H new ATOM 0 HA SER A 41 -3.139 1.365 7.803 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.832 -0.633 8.257 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.756 -1.531 7.206 1.00 0.00 H new ATOM 0 HG SER A 41 -3.134 -1.681 9.435 1.00 0.00 H new ATOM 576 N HIS A 42 -2.805 0.040 4.850 1.00 0.00 N ATOM 577 CA HIS A 42 -1.857 -0.238 3.777 1.00 0.00 C ATOM 578 C HIS A 42 -1.893 0.863 2.721 1.00 0.00 C ATOM 579 O HIS A 42 -1.504 0.649 1.573 1.00 0.00 O ATOM 580 CB HIS A 42 -2.167 -1.589 3.131 1.00 0.00 C ATOM 581 CG HIS A 42 -2.165 -2.731 4.101 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.859 -3.903 3.885 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.546 -2.876 5.296 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.669 -4.719 4.907 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.876 -4.119 5.777 1.00 0.00 N ATOM 0 H HIS A 42 -3.785 -0.015 4.572 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.857 -0.271 4.209 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.142 -1.536 2.647 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.433 -1.786 2.349 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.911 -2.149 5.781 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.090 -5.708 5.013 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.560 -4.515 6.662 1.00 0.00 H new ATOM 593 N ARG A 43 -2.364 2.041 3.118 1.00 0.00 N ATOM 594 CA ARG A 43 -2.453 3.175 2.206 1.00 0.00 C ATOM 595 C ARG A 43 -1.064 3.705 1.861 1.00 0.00 C ATOM 596 O ARG A 43 -0.839 4.217 0.764 1.00 0.00 O ATOM 597 CB ARG A 43 -3.296 4.290 2.826 1.00 0.00 C ATOM 598 CG ARG A 43 -2.623 4.983 4.000 1.00 0.00 C ATOM 599 CD ARG A 43 -3.553 5.987 4.662 1.00 0.00 C ATOM 600 NE ARG A 43 -3.038 6.443 5.950 1.00 0.00 N ATOM 601 CZ ARG A 43 -3.811 6.883 6.937 1.00 0.00 C ATOM 602 NH1 ARG A 43 -5.127 6.925 6.783 1.00 0.00 N ATOM 603 NH2 ARG A 43 -3.268 7.281 8.080 1.00 0.00 N ATOM 0 H ARG A 43 -2.690 2.235 4.065 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.932 2.834 1.288 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.523 5.031 2.059 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.247 3.873 3.158 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.309 4.239 4.732 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.722 5.492 3.656 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.690 6.844 4.002 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.534 5.534 4.804 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.029 6.423 6.100 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.548 6.619 5.906 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.719 7.263 7.542 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.256 7.249 8.202 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.863 7.619 8.837 1.00 0.00 H new ATOM 617 N TYR A 44 -0.137 3.579 2.804 1.00 0.00 N ATOM 618 CA TYR A 44 1.229 4.048 2.601 1.00 0.00 C ATOM 619 C TYR A 44 1.938 3.215 1.537 1.00 0.00 C ATOM 620 O TYR A 44 1.689 2.020 1.379 1.00 0.00 O ATOM 621 CB TYR A 44 2.010 3.991 3.914 1.00 0.00 C ATOM 622 CG TYR A 44 1.519 4.972 4.955 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.607 6.342 4.742 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.965 4.529 6.149 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.160 7.242 5.690 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.514 5.421 7.102 1.00 0.00 C ATOM 627 CZ TYR A 44 0.615 6.777 6.868 1.00 0.00 C ATOM 628 OH TYR A 44 0.167 7.670 7.815 1.00 0.00 O ATOM 0 H TYR A 44 -0.306 3.156 3.717 1.00 0.00 H new ATOM 0 HA TYR A 44 1.185 5.081 2.257 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.947 2.982 4.320 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.062 4.188 3.710 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.032 6.710 3.820 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.885 3.468 6.336 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.237 8.304 5.509 1.00 0.00 H new ATOM 0 HE2 TYR A 44 0.085 5.059 8.025 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.189 7.179 8.585 1.00 0.00 H new ATOM 638 N PRO A 45 2.845 3.861 0.790 1.00 0.00 N ATOM 639 CA PRO A 45 3.611 3.200 -0.271 1.00 0.00 C ATOM 640 C PRO A 45 4.628 2.207 0.280 1.00 0.00 C ATOM 641 O PRO A 45 4.785 1.107 -0.248 1.00 0.00 O ATOM 642 CB PRO A 45 4.323 4.361 -0.970 1.00 0.00 C ATOM 643 CG PRO A 45 4.423 5.425 0.068 1.00 0.00 C ATOM 644 CD PRO A 45 3.194 5.285 0.923 1.00 0.00 C ATOM 0 HA PRO A 45 2.971 2.614 -0.931 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.309 4.063 -1.328 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.760 4.706 -1.837 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.328 5.306 0.663 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.470 6.413 -0.389 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.393 5.554 1.960 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.387 5.930 0.575 1.00 0.00 H new ATOM 652 N GLU A 46 5.317 2.603 1.347 1.00 0.00 N ATOM 653 CA GLU A 46 6.320 1.746 1.969 1.00 0.00 C ATOM 654 C GLU A 46 5.713 0.406 2.375 1.00 0.00 C ATOM 655 O GLU A 46 6.362 -0.636 2.280 1.00 0.00 O ATOM 656 CB GLU A 46 6.925 2.437 3.193 1.00 0.00 C ATOM 657 CG GLU A 46 5.974 2.522 4.375 1.00 0.00 C ATOM 658 CD GLU A 46 6.676 2.917 5.660 1.00 0.00 C ATOM 659 OE1 GLU A 46 7.228 4.035 5.716 1.00 0.00 O ATOM 660 OE2 GLU A 46 6.672 2.106 6.610 1.00 0.00 O ATOM 0 H GLU A 46 5.199 3.510 1.798 1.00 0.00 H new ATOM 0 HA GLU A 46 7.108 1.562 1.239 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.822 1.898 3.497 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.236 3.444 2.915 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.191 3.248 4.155 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.485 1.558 4.514 1.00 0.00 H new ATOM 667 N VAL A 47 4.464 0.441 2.830 1.00 0.00 N ATOM 668 CA VAL A 47 3.769 -0.769 3.250 1.00 0.00 C ATOM 669 C VAL A 47 3.693 -1.783 2.114 1.00 0.00 C ATOM 670 O VAL A 47 4.079 -2.941 2.274 1.00 0.00 O ATOM 671 CB VAL A 47 2.343 -0.456 3.740 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.610 -1.737 4.106 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.384 0.501 4.922 1.00 0.00 C ATOM 0 H VAL A 47 3.913 1.295 2.917 1.00 0.00 H new ATOM 0 HA VAL A 47 4.343 -1.193 4.073 1.00 0.00 H new ATOM 0 HB VAL A 47 1.797 0.027 2.929 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.604 -1.495 4.450 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.548 -2.384 3.231 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.151 -2.252 4.900 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.368 0.711 5.255 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.947 0.048 5.738 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.867 1.431 4.621 1.00 0.00 H new ATOM 683 N HIS A 48 3.194 -1.339 0.965 1.00 0.00 N ATOM 684 CA HIS A 48 3.069 -2.207 -0.200 1.00 0.00 C ATOM 685 C HIS A 48 4.225 -1.985 -1.171 1.00 0.00 C ATOM 686 O HIS A 48 4.057 -2.087 -2.385 1.00 0.00 O ATOM 687 CB HIS A 48 1.737 -1.956 -0.909 1.00 0.00 C ATOM 688 CG HIS A 48 1.649 -0.609 -1.558 1.00 0.00 C ATOM 689 ND1 HIS A 48 2.112 -0.169 -2.751 1.00 0.00 N flip ATOM 690 CD2 HIS A 48 1.024 0.470 -0.969 1.00 0.00 C flip ATOM 691 CE1 HIS A 48 1.762 1.154 -2.861 1.00 0.00 C flip ATOM 692 NE2 HIS A 48 1.105 1.515 -1.773 1.00 0.00 N flip ATOM 0 H HIS A 48 2.870 -0.383 0.816 1.00 0.00 H new ATOM 0 HA HIS A 48 3.100 -3.241 0.144 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.587 -2.726 -1.666 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.926 -2.056 -0.188 1.00 0.00 H new ATOM 0 HD1 HIS A 48 2.626 -0.718 -3.440 1.00 0.00 H new ATOM 0 HD2 HIS A 48 0.544 0.462 -0.002 1.00 0.00 H new ATOM 0 HE1 HIS A 48 1.987 1.795 -3.700 1.00 0.00 H new ATOM 700 N GLY A 49 5.398 -1.679 -0.626 1.00 0.00 N ATOM 701 CA GLY A 49 6.564 -1.446 -1.458 1.00 0.00 C ATOM 702 C GLY A 49 6.211 -0.807 -2.786 1.00 0.00 C ATOM 703 O GLY A 49 6.402 -1.408 -3.843 1.00 0.00 O ATOM 0 H GLY A 49 5.562 -1.588 0.377 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.265 -0.804 -0.924 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.073 -2.393 -1.638 1.00 0.00 H new ATOM 707 N CYS A 50 5.691 0.416 -2.733 1.00 0.00 N ATOM 708 CA CYS A 50 5.307 1.137 -3.940 1.00 0.00 C ATOM 709 C CYS A 50 6.356 0.961 -5.035 1.00 0.00 C ATOM 710 O CYS A 50 7.520 1.321 -4.860 1.00 0.00 O ATOM 711 CB CYS A 50 5.119 2.624 -3.633 1.00 0.00 C ATOM 712 SG CYS A 50 4.193 3.535 -4.910 1.00 0.00 S ATOM 0 H CYS A 50 5.526 0.928 -1.866 1.00 0.00 H new ATOM 0 HA CYS A 50 4.363 0.724 -4.295 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.598 2.725 -2.681 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.099 3.086 -3.511 1.00 0.00 H new ATOM 0 HG CYS A 50 3.153 2.843 -5.269 1.00 0.00 H new