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 176:sc= 0.397 USER MOD Set 1.2: A 34 CYS SG : rot 81:sc= -0.965 USER MOD Set 1.3: A 36 THR OG1 : rot 133:sc= 1.89 USER MOD Set 1.4: A 48 HIS : no HE2:sc= -12.2! C(o=-11!,f=-15!) USER MOD Set 1.5: A 50 CYS SG : rot 108:sc= 0.126 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 158:sc= -1.39 USER MOD Set 3.2: A 21 CYS SG : rot -54:sc= -0.919 USER MOD Set 3.3: A 39 CYS SG : rot -138:sc= -0.0361 USER MOD Set 3.4: A 41 SER OG : rot 180:sc= 0 USER MOD Set 3.5: A 42 HIS : no HD1:sc= -5.07! C(o=-7.4!,f=-9.8!) USER MOD Single : A 19 THR OG1 : rot 74:sc= 0.0272 USER MOD Single : A 23 LYS NZ :NH3+ 161:sc= -1.89! (180deg=-2.55!) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 205 N ARG A 17 -10.870 -3.891 -4.063 1.00 0.00 N ATOM 206 CA ARG A 17 -10.368 -4.568 -2.874 1.00 0.00 C ATOM 207 C ARG A 17 -8.875 -4.309 -2.690 1.00 0.00 C ATOM 208 O ARG A 17 -8.096 -4.405 -3.638 1.00 0.00 O ATOM 209 CB ARG A 17 -10.626 -6.073 -2.971 1.00 0.00 C ATOM 210 CG ARG A 17 -12.090 -6.427 -3.175 1.00 0.00 C ATOM 211 CD ARG A 17 -12.303 -7.933 -3.184 1.00 0.00 C ATOM 212 NE ARG A 17 -13.699 -8.290 -2.944 1.00 0.00 N ATOM 213 CZ ARG A 17 -14.215 -8.463 -1.733 1.00 0.00 C ATOM 214 NH1 ARG A 17 -13.455 -8.313 -0.657 1.00 0.00 N ATOM 215 NH2 ARG A 17 -15.495 -8.788 -1.596 1.00 0.00 N ATOM 0 HA ARG A 17 -10.898 -4.170 -2.009 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.044 -6.481 -3.797 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.268 -6.554 -2.061 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.688 -5.979 -2.382 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.440 -6.003 -4.116 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.985 -8.338 -4.145 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.675 -8.392 -2.421 1.00 0.00 H new ATOM 0 HE ARG A 17 -14.311 -8.413 -3.751 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.471 -8.064 -0.758 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.854 -8.447 0.272 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -16.083 -8.905 -2.421 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -15.891 -8.921 -0.665 1.00 0.00 H new ATOM 229 N CYS A 18 -8.484 -3.979 -1.463 1.00 0.00 N ATOM 230 CA CYS A 18 -7.086 -3.704 -1.154 1.00 0.00 C ATOM 231 C CYS A 18 -6.172 -4.735 -1.809 1.00 0.00 C ATOM 232 O CYS A 18 -6.354 -5.941 -1.640 1.00 0.00 O ATOM 233 CB CYS A 18 -6.869 -3.702 0.361 1.00 0.00 C ATOM 234 SG CYS A 18 -5.201 -3.176 0.871 1.00 0.00 S ATOM 0 H CYS A 18 -9.116 -3.896 -0.667 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.837 -2.720 -1.551 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.604 -3.042 0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.056 -4.705 0.746 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.237 -2.749 2.098 1.00 0.00 H new ATOM 239 N THR A 19 -5.185 -4.251 -2.558 1.00 0.00 N ATOM 240 CA THR A 19 -4.242 -5.129 -3.239 1.00 0.00 C ATOM 241 C THR A 19 -3.252 -5.742 -2.255 1.00 0.00 C ATOM 242 O THR A 19 -2.313 -6.433 -2.652 1.00 0.00 O ATOM 243 CB THR A 19 -3.461 -4.374 -4.332 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.373 -3.724 -5.224 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.569 -5.326 -5.115 1.00 0.00 C ATOM 0 H THR A 19 -5.019 -3.256 -2.708 1.00 0.00 H new ATOM 0 HA THR A 19 -4.827 -5.923 -3.703 1.00 0.00 H new ATOM 0 HB THR A 19 -2.832 -3.627 -3.848 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.763 -2.942 -4.781 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.028 -4.770 -5.881 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.857 -5.798 -4.438 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.182 -6.093 -5.588 1.00 0.00 H new ATOM 253 N VAL A 20 -3.468 -5.487 -0.969 1.00 0.00 N ATOM 254 CA VAL A 20 -2.596 -6.016 0.073 1.00 0.00 C ATOM 255 C VAL A 20 -3.342 -6.997 0.969 1.00 0.00 C ATOM 256 O VAL A 20 -2.839 -8.077 1.281 1.00 0.00 O ATOM 257 CB VAL A 20 -2.011 -4.887 0.942 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.264 -5.463 2.135 1.00 0.00 C ATOM 259 CG2 VAL A 20 -1.100 -3.994 0.113 1.00 0.00 C ATOM 0 H VAL A 20 -4.240 -4.917 -0.623 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.781 -6.536 -0.431 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.834 -4.279 1.318 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.858 -4.650 2.737 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.949 -6.056 2.741 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.449 -6.096 1.783 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.696 -3.202 0.743 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.281 -4.587 -0.294 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.670 -3.552 -0.705 1.00 0.00 H new ATOM 269 N CYS A 21 -4.547 -6.616 1.380 1.00 0.00 N ATOM 270 CA CYS A 21 -5.365 -7.462 2.241 1.00 0.00 C ATOM 271 C CYS A 21 -6.743 -7.693 1.626 1.00 0.00 C ATOM 272 O CYS A 21 -7.535 -8.488 2.133 1.00 0.00 O ATOM 273 CB CYS A 21 -5.512 -6.827 3.625 1.00 0.00 C ATOM 274 SG CYS A 21 -6.565 -5.341 3.653 1.00 0.00 S ATOM 0 H CYS A 21 -4.979 -5.726 1.130 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.865 -8.425 2.342 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.927 -7.566 4.310 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.523 -6.565 4.000 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.125 -4.481 2.783 1.00 0.00 H new ATOM 279 N ARG A 22 -7.021 -6.993 0.532 1.00 0.00 N ATOM 280 CA ARG A 22 -8.302 -7.120 -0.152 1.00 0.00 C ATOM 281 C ARG A 22 -9.460 -6.991 0.834 1.00 0.00 C ATOM 282 O ARG A 22 -10.318 -7.870 0.920 1.00 0.00 O ATOM 283 CB ARG A 22 -8.385 -8.463 -0.879 1.00 0.00 C ATOM 284 CG ARG A 22 -7.207 -8.731 -1.801 1.00 0.00 C ATOM 285 CD ARG A 22 -7.471 -8.215 -3.207 1.00 0.00 C ATOM 286 NE ARG A 22 -6.787 -9.013 -4.220 1.00 0.00 N ATOM 287 CZ ARG A 22 -7.081 -8.966 -5.515 1.00 0.00 C ATOM 288 NH1 ARG A 22 -8.041 -8.163 -5.951 1.00 0.00 N ATOM 289 NH2 ARG A 22 -6.413 -9.723 -6.376 1.00 0.00 N ATOM 0 H ARG A 22 -6.376 -6.331 0.100 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.377 -6.314 -0.882 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.447 -9.263 -0.141 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.306 -8.495 -1.461 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.313 -8.254 -1.399 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.008 -9.802 -1.837 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.544 -8.225 -3.401 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.143 -7.178 -3.280 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.043 -9.641 -3.917 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.556 -7.579 -5.292 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.265 -8.129 -6.946 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.673 -10.342 -6.044 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.639 -9.686 -7.370 1.00 0.00 H new ATOM 303 N LYS A 23 -9.476 -5.890 1.578 1.00 0.00 N ATOM 304 CA LYS A 23 -10.528 -5.644 2.558 1.00 0.00 C ATOM 305 C LYS A 23 -11.698 -4.898 1.925 1.00 0.00 C ATOM 306 O LYS A 23 -12.447 -4.204 2.612 1.00 0.00 O ATOM 307 CB LYS A 23 -9.975 -4.841 3.738 1.00 0.00 C ATOM 308 CG LYS A 23 -9.335 -3.525 3.331 1.00 0.00 C ATOM 309 CD LYS A 23 -10.256 -2.348 3.606 1.00 0.00 C ATOM 310 CE LYS A 23 -10.480 -2.152 5.097 1.00 0.00 C ATOM 311 NZ LYS A 23 -9.513 -1.183 5.682 1.00 0.00 N ATOM 0 H LYS A 23 -8.772 -5.154 1.521 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.888 -6.608 2.918 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.784 -4.640 4.441 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.238 -5.446 4.265 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.400 -3.391 3.874 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.086 -3.553 2.270 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.827 -1.441 3.179 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.214 -2.511 3.111 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.497 -1.798 5.268 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.386 -3.111 5.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.879 -0.832 6.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.599 -1.655 5.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.384 -0.384 5.029 1.00 0.00 H new ATOM 325 N ARG A 24 -11.849 -5.048 0.613 1.00 0.00 N ATOM 326 CA ARG A 24 -12.929 -4.389 -0.111 1.00 0.00 C ATOM 327 C ARG A 24 -13.074 -2.936 0.332 1.00 0.00 C ATOM 328 O ARG A 24 -14.177 -2.471 0.619 1.00 0.00 O ATOM 329 CB ARG A 24 -14.247 -5.134 0.106 1.00 0.00 C ATOM 330 CG ARG A 24 -14.735 -5.102 1.546 1.00 0.00 C ATOM 331 CD ARG A 24 -16.234 -5.341 1.632 1.00 0.00 C ATOM 332 NE ARG A 24 -16.632 -5.858 2.939 1.00 0.00 N ATOM 333 CZ ARG A 24 -17.844 -5.693 3.456 1.00 0.00 C ATOM 334 NH1 ARG A 24 -18.772 -5.029 2.781 1.00 0.00 N ATOM 335 NH2 ARG A 24 -18.130 -6.192 4.652 1.00 0.00 N ATOM 0 H ARG A 24 -11.237 -5.620 0.030 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.682 -4.404 -1.173 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.011 -4.698 -0.537 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.123 -6.172 -0.204 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.211 -5.862 2.126 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.493 -4.137 1.992 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.762 -4.408 1.435 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.534 -6.046 0.857 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.941 -6.374 3.484 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -18.556 -4.643 1.862 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -19.702 -4.904 3.181 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.419 -6.703 5.175 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -19.061 -6.065 5.048 1.00 0.00 H new ATOM 349 N VAL A 25 -11.953 -2.225 0.388 1.00 0.00 N ATOM 350 CA VAL A 25 -11.954 -0.825 0.796 1.00 0.00 C ATOM 351 C VAL A 25 -13.174 -0.094 0.247 1.00 0.00 C ATOM 352 O VAL A 25 -13.628 0.895 0.820 1.00 0.00 O ATOM 353 CB VAL A 25 -10.680 -0.101 0.324 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.441 -0.767 0.904 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.617 -0.071 -1.196 1.00 0.00 C ATOM 0 H VAL A 25 -11.031 -2.596 0.156 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.986 -0.813 1.885 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.713 0.927 0.684 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.550 -0.242 0.559 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.485 -0.732 1.993 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.399 -1.806 0.576 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.710 0.444 -1.512 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.607 -1.091 -1.580 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.488 0.455 -1.586 1.00 0.00 H new ATOM 412 N PHE A 30 -8.283 4.074 -0.762 1.00 0.00 N ATOM 413 CA PHE A 30 -7.100 4.882 -1.035 1.00 0.00 C ATOM 414 C PHE A 30 -6.345 4.347 -2.249 1.00 0.00 C ATOM 415 O PHE A 30 -5.639 3.343 -2.161 1.00 0.00 O ATOM 416 CB PHE A 30 -6.177 4.902 0.185 1.00 0.00 C ATOM 417 CG PHE A 30 -6.769 5.605 1.373 1.00 0.00 C ATOM 418 CD1 PHE A 30 -7.640 4.942 2.223 1.00 0.00 C ATOM 419 CD2 PHE A 30 -6.455 6.928 1.639 1.00 0.00 C ATOM 420 CE1 PHE A 30 -8.187 5.587 3.316 1.00 0.00 C ATOM 421 CE2 PHE A 30 -6.999 7.578 2.732 1.00 0.00 C ATOM 422 CZ PHE A 30 -7.865 6.906 3.572 1.00 0.00 C ATOM 0 HA PHE A 30 -7.427 5.899 -1.251 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.934 3.877 0.464 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.240 5.389 -0.086 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.894 3.910 2.029 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.778 7.458 0.985 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.866 5.060 3.970 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.747 8.610 2.928 1.00 0.00 H new ATOM 0 HZ PHE A 30 -8.290 7.410 4.427 1.00 0.00 H new ATOM 432 N MET A 31 -6.500 5.025 -3.381 1.00 0.00 N ATOM 433 CA MET A 31 -5.833 4.620 -4.613 1.00 0.00 C ATOM 434 C MET A 31 -4.462 5.278 -4.731 1.00 0.00 C ATOM 435 O MET A 31 -4.346 6.417 -5.182 1.00 0.00 O ATOM 436 CB MET A 31 -6.692 4.982 -5.826 1.00 0.00 C ATOM 437 CG MET A 31 -6.095 4.530 -7.149 1.00 0.00 C ATOM 438 SD MET A 31 -7.331 4.379 -8.453 1.00 0.00 S ATOM 439 CE MET A 31 -7.017 2.711 -9.026 1.00 0.00 C ATOM 0 H MET A 31 -7.082 5.858 -3.471 1.00 0.00 H new ATOM 0 HA MET A 31 -5.696 3.539 -4.584 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.678 4.533 -5.710 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.834 6.062 -5.851 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.330 5.241 -7.460 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.600 3.569 -7.010 1.00 0.00 H new ATOM 0 HE1 MET A 31 -7.705 2.469 -9.836 1.00 0.00 H new ATOM 0 HE2 MET A 31 -5.991 2.637 -9.387 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.163 2.010 -8.204 1.00 0.00 H new ATOM 449 N CYS A 32 -3.426 4.553 -4.322 1.00 0.00 N ATOM 450 CA CYS A 32 -2.063 5.066 -4.381 1.00 0.00 C ATOM 451 C CYS A 32 -1.788 5.727 -5.729 1.00 0.00 C ATOM 452 O CYS A 32 -2.593 5.629 -6.655 1.00 0.00 O ATOM 453 CB CYS A 32 -1.059 3.936 -4.141 1.00 0.00 C ATOM 454 SG CYS A 32 0.560 4.499 -3.525 1.00 0.00 S ATOM 0 H CYS A 32 -3.505 3.608 -3.946 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.950 5.816 -3.598 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.484 3.233 -3.425 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.912 3.391 -5.073 1.00 0.00 H new ATOM 0 HG CYS A 32 1.308 3.468 -3.267 1.00 0.00 H new ATOM 459 N ARG A 33 -0.646 6.400 -5.830 1.00 0.00 N ATOM 460 CA ARG A 33 -0.266 7.077 -7.064 1.00 0.00 C ATOM 461 C ARG A 33 0.186 6.072 -8.119 1.00 0.00 C ATOM 462 O ARG A 33 -0.169 6.187 -9.293 1.00 0.00 O ATOM 463 CB ARG A 33 0.853 8.085 -6.793 1.00 0.00 C ATOM 464 CG ARG A 33 2.126 7.452 -6.255 1.00 0.00 C ATOM 465 CD ARG A 33 3.091 8.503 -5.728 1.00 0.00 C ATOM 466 NE ARG A 33 2.644 9.068 -4.458 1.00 0.00 N ATOM 467 CZ ARG A 33 2.868 8.497 -3.280 1.00 0.00 C ATOM 468 NH1 ARG A 33 3.530 7.351 -3.210 1.00 0.00 N ATOM 469 NH2 ARG A 33 2.430 9.073 -2.168 1.00 0.00 N ATOM 0 H ARG A 33 0.031 6.491 -5.073 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.140 7.606 -7.442 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.084 8.616 -7.717 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.497 8.827 -6.079 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.877 6.753 -5.457 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.609 6.876 -7.044 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.077 8.057 -5.599 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.195 9.301 -6.463 1.00 0.00 H new ATOM 0 HE ARG A 33 2.132 9.950 -4.477 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.869 6.905 -4.062 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.700 6.915 -2.304 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.921 9.955 -2.217 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.603 8.633 -1.264 1.00 0.00 H new ATOM 483 N CYS A 34 0.970 5.087 -7.694 1.00 0.00 N ATOM 484 CA CYS A 34 1.471 4.062 -8.601 1.00 0.00 C ATOM 485 C CYS A 34 0.356 3.544 -9.505 1.00 0.00 C ATOM 486 O CYS A 34 0.600 3.149 -10.645 1.00 0.00 O ATOM 487 CB CYS A 34 2.081 2.904 -7.809 1.00 0.00 C ATOM 488 SG CYS A 34 1.033 2.303 -6.445 1.00 0.00 S ATOM 0 H CYS A 34 1.272 4.977 -6.726 1.00 0.00 H new ATOM 0 HA CYS A 34 2.243 4.511 -9.226 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.281 2.077 -8.491 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.041 3.222 -7.403 1.00 0.00 H new ATOM 0 HG CYS A 34 0.131 1.494 -6.915 1.00 0.00 H new ATOM 493 N GLY A 35 -0.868 3.548 -8.987 1.00 0.00 N ATOM 494 CA GLY A 35 -2.002 3.076 -9.760 1.00 0.00 C ATOM 495 C GLY A 35 -2.648 1.847 -9.152 1.00 0.00 C ATOM 496 O GLY A 35 -3.116 0.962 -9.869 1.00 0.00 O ATOM 0 H GLY A 35 -1.095 3.870 -8.046 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.743 3.872 -9.835 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.676 2.847 -10.775 1.00 0.00 H new ATOM 500 N THR A 36 -2.672 1.789 -7.824 1.00 0.00 N ATOM 501 CA THR A 36 -3.262 0.658 -7.118 1.00 0.00 C ATOM 502 C THR A 36 -4.155 1.128 -5.976 1.00 0.00 C ATOM 503 O THR A 36 -4.122 2.296 -5.587 1.00 0.00 O ATOM 504 CB THR A 36 -2.177 -0.280 -6.555 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.116 0.488 -5.978 1.00 0.00 O ATOM 506 CG2 THR A 36 -1.621 -1.182 -7.648 1.00 0.00 C ATOM 0 H THR A 36 -2.289 2.513 -7.215 1.00 0.00 H new ATOM 0 HA THR A 36 -3.864 0.111 -7.844 1.00 0.00 H new ATOM 0 HB THR A 36 -2.632 -0.905 -5.786 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.890 0.123 -5.097 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.857 -1.835 -7.227 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.426 -1.787 -8.065 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.182 -0.570 -8.436 1.00 0.00 H new ATOM 514 N THR A 37 -4.953 0.210 -5.439 1.00 0.00 N ATOM 515 CA THR A 37 -5.856 0.530 -4.341 1.00 0.00 C ATOM 516 C THR A 37 -5.464 -0.218 -3.072 1.00 0.00 C ATOM 517 O THR A 37 -5.206 -1.421 -3.103 1.00 0.00 O ATOM 518 CB THR A 37 -7.315 0.188 -4.695 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.642 0.715 -5.986 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.271 0.752 -3.655 1.00 0.00 C ATOM 0 H THR A 37 -4.992 -0.762 -5.747 1.00 0.00 H new ATOM 0 HA THR A 37 -5.775 1.603 -4.167 1.00 0.00 H new ATOM 0 HB THR A 37 -7.417 -0.897 -4.709 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.571 0.492 -6.205 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.295 0.498 -3.927 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.038 0.327 -2.679 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.165 1.836 -3.614 1.00 0.00 H new ATOM 528 N PHE A 38 -5.423 0.502 -1.955 1.00 0.00 N ATOM 529 CA PHE A 38 -5.062 -0.094 -0.674 1.00 0.00 C ATOM 530 C PHE A 38 -5.994 0.391 0.433 1.00 0.00 C ATOM 531 O PHE A 38 -6.882 1.211 0.198 1.00 0.00 O ATOM 532 CB PHE A 38 -3.613 0.245 -0.320 1.00 0.00 C ATOM 533 CG PHE A 38 -2.622 -0.208 -1.354 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.402 -1.558 -1.578 1.00 0.00 C ATOM 535 CD2 PHE A 38 -1.910 0.715 -2.102 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.490 -1.977 -2.528 1.00 0.00 C ATOM 537 CE2 PHE A 38 -0.997 0.302 -3.054 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.788 -1.046 -3.268 1.00 0.00 C ATOM 0 H PHE A 38 -5.635 1.499 -1.911 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.164 -1.176 -0.763 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.522 1.323 -0.189 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.364 -0.215 0.636 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.949 -2.291 -1.004 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.070 1.771 -1.939 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.326 -3.032 -2.692 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.448 1.033 -3.630 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.077 -1.372 -4.013 1.00 0.00 H new ATOM 548 N CYS A 39 -5.787 -0.124 1.640 1.00 0.00 N ATOM 549 CA CYS A 39 -6.607 0.254 2.784 1.00 0.00 C ATOM 550 C CYS A 39 -5.872 1.251 3.676 1.00 0.00 C ATOM 551 O CYS A 39 -4.657 1.413 3.573 1.00 0.00 O ATOM 552 CB CYS A 39 -6.991 -0.986 3.595 1.00 0.00 C ATOM 553 SG CYS A 39 -5.587 -1.793 4.429 1.00 0.00 S ATOM 0 H CYS A 39 -5.058 -0.805 1.851 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.513 0.729 2.408 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.730 -0.703 4.344 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.469 -1.707 2.932 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.692 -3.083 4.305 1.00 0.00 H new ATOM 558 N GLY A 40 -6.619 1.915 4.552 1.00 0.00 N ATOM 559 CA GLY A 40 -6.022 2.887 5.449 1.00 0.00 C ATOM 560 C GLY A 40 -4.802 2.342 6.166 1.00 0.00 C ATOM 561 O GLY A 40 -3.935 3.103 6.596 1.00 0.00 O ATOM 0 H GLY A 40 -7.627 1.797 4.657 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.740 3.775 4.882 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.762 3.200 6.185 1.00 0.00 H new ATOM 565 N SER A 41 -4.736 1.021 6.296 1.00 0.00 N ATOM 566 CA SER A 41 -3.616 0.375 6.971 1.00 0.00 C ATOM 567 C SER A 41 -2.486 0.080 5.988 1.00 0.00 C ATOM 568 O SER A 41 -1.327 -0.058 6.380 1.00 0.00 O ATOM 569 CB SER A 41 -4.076 -0.922 7.640 1.00 0.00 C ATOM 570 OG SER A 41 -2.968 -1.693 8.073 1.00 0.00 O ATOM 0 H SER A 41 -5.444 0.377 5.943 1.00 0.00 H new ATOM 0 HA SER A 41 -3.242 1.057 7.735 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.716 -0.689 8.491 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.676 -1.503 6.940 1.00 0.00 H new ATOM 0 HG SER A 41 -3.288 -2.516 8.498 1.00 0.00 H new ATOM 576 N HIS A 42 -2.833 -0.015 4.709 1.00 0.00 N ATOM 577 CA HIS A 42 -1.849 -0.292 3.668 1.00 0.00 C ATOM 578 C HIS A 42 -1.880 0.786 2.589 1.00 0.00 C ATOM 579 O HIS A 42 -1.480 0.549 1.450 1.00 0.00 O ATOM 580 CB HIS A 42 -2.110 -1.663 3.043 1.00 0.00 C ATOM 581 CG HIS A 42 -2.095 -2.786 4.034 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.821 -3.946 3.868 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.435 -2.922 5.208 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.610 -4.747 4.897 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.771 -4.149 5.725 1.00 0.00 N ATOM 0 H HIS A 42 -3.788 0.096 4.368 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.861 -0.292 4.128 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.077 -1.646 2.540 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.357 -1.854 2.279 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.768 -2.200 5.655 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.048 -5.724 5.038 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.429 -4.536 6.605 1.00 0.00 H new ATOM 593 N ARG A 43 -2.359 1.971 2.957 1.00 0.00 N ATOM 594 CA ARG A 43 -2.444 3.084 2.020 1.00 0.00 C ATOM 595 C ARG A 43 -1.060 3.656 1.727 1.00 0.00 C ATOM 596 O ARG A 43 -0.798 4.143 0.627 1.00 0.00 O ATOM 597 CB ARG A 43 -3.352 4.181 2.580 1.00 0.00 C ATOM 598 CG ARG A 43 -2.737 4.949 3.738 1.00 0.00 C ATOM 599 CD ARG A 43 -3.677 6.028 4.253 1.00 0.00 C ATOM 600 NE ARG A 43 -3.674 7.210 3.396 1.00 0.00 N ATOM 601 CZ ARG A 43 -4.027 8.421 3.813 1.00 0.00 C ATOM 602 NH1 ARG A 43 -4.408 8.608 5.069 1.00 0.00 N ATOM 603 NH2 ARG A 43 -3.999 9.448 2.973 1.00 0.00 N ATOM 0 H ARG A 43 -2.694 2.184 3.897 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.868 2.710 1.088 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.598 4.881 1.781 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.289 3.732 2.910 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.496 4.259 4.546 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.800 5.404 3.417 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.689 5.628 4.315 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.384 6.312 5.264 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.385 7.100 2.424 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -4.431 7.821 5.718 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -4.679 9.539 5.387 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.706 9.308 2.006 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.270 10.377 3.294 1.00 0.00 H new ATOM 617 N TYR A 44 -0.178 3.593 2.719 1.00 0.00 N ATOM 618 CA TYR A 44 1.178 4.106 2.569 1.00 0.00 C ATOM 619 C TYR A 44 1.934 3.342 1.487 1.00 0.00 C ATOM 620 O TYR A 44 1.717 2.150 1.266 1.00 0.00 O ATOM 621 CB TYR A 44 1.932 4.011 3.897 1.00 0.00 C ATOM 622 CG TYR A 44 1.350 4.883 4.987 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.686 6.228 5.081 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.465 4.362 5.922 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.158 7.028 6.076 1.00 0.00 C ATOM 626 CE2 TYR A 44 -0.069 5.154 6.919 1.00 0.00 C ATOM 627 CZ TYR A 44 0.281 6.486 6.993 1.00 0.00 C ATOM 628 OH TYR A 44 -0.248 7.280 7.984 1.00 0.00 O ATOM 0 H TYR A 44 -0.378 3.192 3.635 1.00 0.00 H new ATOM 0 HA TYR A 44 1.112 5.152 2.270 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.930 2.974 4.233 1.00 0.00 H new ATOM 0 HB3 TYR A 44 2.973 4.292 3.735 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.372 6.655 4.364 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.190 3.319 5.868 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.430 8.071 6.136 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.757 4.733 7.637 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.848 6.746 8.546 1.00 0.00 H new ATOM 638 N PRO A 45 2.843 4.043 0.794 1.00 0.00 N ATOM 639 CA PRO A 45 3.651 3.451 -0.277 1.00 0.00 C ATOM 640 C PRO A 45 4.678 2.457 0.254 1.00 0.00 C ATOM 641 O PRO A 45 4.857 1.377 -0.308 1.00 0.00 O ATOM 642 CB PRO A 45 4.351 4.661 -0.902 1.00 0.00 C ATOM 643 CG PRO A 45 4.399 5.676 0.187 1.00 0.00 C ATOM 644 CD PRO A 45 3.154 5.467 1.003 1.00 0.00 C ATOM 0 HA PRO A 45 3.043 2.882 -0.980 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.352 4.404 -1.248 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.801 5.034 -1.766 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.292 5.550 0.799 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.433 6.686 -0.222 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.322 5.691 2.056 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.340 6.109 0.666 1.00 0.00 H new ATOM 652 N GLU A 46 5.349 2.829 1.340 1.00 0.00 N ATOM 653 CA GLU A 46 6.359 1.968 1.945 1.00 0.00 C ATOM 654 C GLU A 46 5.760 0.621 2.339 1.00 0.00 C ATOM 655 O GLU A 46 6.402 -0.420 2.204 1.00 0.00 O ATOM 656 CB GLU A 46 6.969 2.646 3.173 1.00 0.00 C ATOM 657 CG GLU A 46 5.975 2.877 4.299 1.00 0.00 C ATOM 658 CD GLU A 46 6.480 3.867 5.330 1.00 0.00 C ATOM 659 OE1 GLU A 46 7.711 4.048 5.426 1.00 0.00 O ATOM 660 OE2 GLU A 46 5.642 4.462 6.040 1.00 0.00 O ATOM 0 H GLU A 46 5.212 3.719 1.818 1.00 0.00 H new ATOM 0 HA GLU A 46 7.143 1.796 1.207 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.790 2.033 3.545 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.395 3.604 2.874 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.036 3.241 3.881 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.759 1.927 4.788 1.00 0.00 H new ATOM 667 N VAL A 47 4.524 0.650 2.828 1.00 0.00 N ATOM 668 CA VAL A 47 3.837 -0.567 3.242 1.00 0.00 C ATOM 669 C VAL A 47 3.711 -1.549 2.083 1.00 0.00 C ATOM 670 O VAL A 47 4.123 -2.704 2.185 1.00 0.00 O ATOM 671 CB VAL A 47 2.432 -0.259 3.794 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.677 -1.547 4.082 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.529 0.603 5.045 1.00 0.00 C ATOM 0 H VAL A 47 3.978 1.503 2.947 1.00 0.00 H new ATOM 0 HA VAL A 47 4.439 -1.017 4.032 1.00 0.00 H new ATOM 0 HB VAL A 47 1.877 0.297 3.038 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.687 -1.309 4.471 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.577 -2.123 3.162 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.225 -2.133 4.819 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.528 0.811 5.422 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.101 0.075 5.808 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.028 1.541 4.803 1.00 0.00 H new ATOM 683 N HIS A 48 3.138 -1.081 0.978 1.00 0.00 N ATOM 684 CA HIS A 48 2.959 -1.917 -0.203 1.00 0.00 C ATOM 685 C HIS A 48 4.112 -1.727 -1.184 1.00 0.00 C ATOM 686 O HIS A 48 3.927 -1.803 -2.398 1.00 0.00 O ATOM 687 CB HIS A 48 1.632 -1.590 -0.889 1.00 0.00 C ATOM 688 CG HIS A 48 1.564 -0.194 -1.427 1.00 0.00 C ATOM 689 ND1 HIS A 48 0.859 0.818 -0.808 1.00 0.00 N ATOM 690 CD2 HIS A 48 2.119 0.358 -2.531 1.00 0.00 C ATOM 691 CE1 HIS A 48 0.983 1.930 -1.509 1.00 0.00 C ATOM 692 NE2 HIS A 48 1.742 1.678 -2.560 1.00 0.00 N ATOM 0 H HIS A 48 2.790 -0.128 0.876 1.00 0.00 H new ATOM 0 HA HIS A 48 2.947 -2.958 0.119 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.472 -2.294 -1.706 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.819 -1.737 -0.178 1.00 0.00 H new ATOM 0 HD1 HIS A 48 0.325 0.722 0.056 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.742 -0.146 -3.255 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.539 2.884 -1.264 1.00 0.00 H new ATOM 700 N GLY A 49 5.304 -1.479 -0.648 1.00 0.00 N ATOM 701 CA GLY A 49 6.469 -1.282 -1.490 1.00 0.00 C ATOM 702 C GLY A 49 6.132 -0.579 -2.791 1.00 0.00 C ATOM 703 O GLY A 49 6.096 -1.203 -3.851 1.00 0.00 O ATOM 0 H GLY A 49 5.483 -1.411 0.354 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.212 -0.698 -0.947 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.922 -2.249 -1.710 1.00 0.00 H new ATOM 707 N CYS A 50 5.882 0.724 -2.709 1.00 0.00 N ATOM 708 CA CYS A 50 5.544 1.513 -3.888 1.00 0.00 C ATOM 709 C CYS A 50 6.682 1.489 -4.904 1.00 0.00 C ATOM 710 O CYS A 50 7.816 1.855 -4.592 1.00 0.00 O ATOM 711 CB CYS A 50 5.233 2.957 -3.488 1.00 0.00 C ATOM 712 SG CYS A 50 4.237 3.869 -4.711 1.00 0.00 S ATOM 0 H CYS A 50 5.907 1.255 -1.839 1.00 0.00 H new ATOM 0 HA CYS A 50 4.660 1.072 -4.349 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.704 2.953 -2.535 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.171 3.489 -3.330 1.00 0.00 H new ATOM 0 HG CYS A 50 3.033 4.038 -4.251 1.00 0.00 H new