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 179:sc= 0.164 USER MOD Set 1.2: A 34 CYS SG : rot 88:sc= 0.0404 USER MOD Set 1.3: A 36 THR OG1 : rot 126:sc= 2.93 USER MOD Set 1.4: A 48 HIS : no HE2:sc= -6.11! C(o=-2.8!,f=-6.4!) USER MOD Set 1.5: A 50 CYS SG : rot 50:sc= 0.136 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 147:sc= -0.664 USER MOD Set 3.2: A 21 CYS SG : rot 180:sc= -0.912 USER MOD Set 3.3: A 39 CYS SG : rot -140:sc= -0.447 USER MOD Set 3.4: A 42 HIS : no HD1:sc= -6.31! C(o=-8.3!,f=-11!) USER MOD Single : A 19 THR OG1 : rot 70:sc= 1.19 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=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 -11.055 -3.547 -4.101 1.00 0.00 N ATOM 206 CA ARG A 17 -10.511 -4.419 -3.067 1.00 0.00 C ATOM 207 C ARG A 17 -9.020 -4.160 -2.867 1.00 0.00 C ATOM 208 O ARG A 17 -8.242 -4.180 -3.821 1.00 0.00 O ATOM 209 CB ARG A 17 -10.739 -5.886 -3.436 1.00 0.00 C ATOM 210 CG ARG A 17 -12.203 -6.293 -3.438 1.00 0.00 C ATOM 211 CD ARG A 17 -12.377 -7.755 -3.058 1.00 0.00 C ATOM 212 NE ARG A 17 -12.371 -8.629 -4.227 1.00 0.00 N ATOM 213 CZ ARG A 17 -12.369 -9.956 -4.153 1.00 0.00 C ATOM 214 NH1 ARG A 17 -12.373 -10.557 -2.972 1.00 0.00 N ATOM 215 NH2 ARG A 17 -12.364 -10.683 -5.263 1.00 0.00 N ATOM 0 HA ARG A 17 -11.029 -4.201 -2.133 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.317 -6.073 -4.424 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.196 -6.517 -2.733 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.757 -5.666 -2.739 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.628 -6.120 -4.427 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.576 -8.051 -2.380 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.315 -7.880 -2.517 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.368 -8.198 -5.151 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.378 -10.001 -2.117 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.371 -11.576 -2.918 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.362 -10.223 -6.174 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.362 -11.701 -5.206 1.00 0.00 H new ATOM 229 N CYS A 18 -8.630 -3.915 -1.621 1.00 0.00 N ATOM 230 CA CYS A 18 -7.234 -3.651 -1.295 1.00 0.00 C ATOM 231 C CYS A 18 -6.306 -4.560 -2.095 1.00 0.00 C ATOM 232 O CYS A 18 -6.710 -5.629 -2.554 1.00 0.00 O ATOM 233 CB CYS A 18 -6.992 -3.848 0.203 1.00 0.00 C ATOM 234 SG CYS A 18 -5.405 -3.178 0.795 1.00 0.00 S ATOM 0 H CYS A 18 -9.261 -3.894 -0.820 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.015 -2.616 -1.559 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.803 -3.374 0.756 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.031 -4.914 0.429 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.542 -2.752 2.016 1.00 0.00 H new ATOM 239 N THR A 19 -5.060 -4.128 -2.259 1.00 0.00 N ATOM 240 CA THR A 19 -4.074 -4.901 -3.005 1.00 0.00 C ATOM 241 C THR A 19 -3.125 -5.634 -2.064 1.00 0.00 C ATOM 242 O THR A 19 -2.204 -6.322 -2.506 1.00 0.00 O ATOM 243 CB THR A 19 -3.252 -4.004 -3.948 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.114 -3.071 -4.611 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.511 -4.839 -4.981 1.00 0.00 C ATOM 0 H THR A 19 -4.709 -3.246 -1.885 1.00 0.00 H new ATOM 0 HA THR A 19 -4.627 -5.628 -3.599 1.00 0.00 H new ATOM 0 HB THR A 19 -2.520 -3.461 -3.350 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.447 -2.416 -3.963 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.937 -4.183 -5.636 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.835 -5.528 -4.475 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.229 -5.406 -5.574 1.00 0.00 H new ATOM 253 N VAL A 20 -3.355 -5.484 -0.763 1.00 0.00 N ATOM 254 CA VAL A 20 -2.520 -6.134 0.241 1.00 0.00 C ATOM 255 C VAL A 20 -3.313 -7.174 1.024 1.00 0.00 C ATOM 256 O VAL A 20 -2.837 -8.285 1.259 1.00 0.00 O ATOM 257 CB VAL A 20 -1.926 -5.109 1.225 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.286 -5.816 2.410 1.00 0.00 C ATOM 259 CG2 VAL A 20 -0.919 -4.214 0.519 1.00 0.00 C ATOM 0 H VAL A 20 -4.112 -4.918 -0.380 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.707 -6.627 -0.293 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.734 -4.481 1.601 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.872 -5.076 3.095 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.038 -6.410 2.929 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.489 -6.470 2.056 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.510 -3.496 1.229 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.112 -4.824 0.113 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.413 -3.680 -0.293 1.00 0.00 H new ATOM 269 N CYS A 21 -4.525 -6.808 1.425 1.00 0.00 N ATOM 270 CA CYS A 21 -5.385 -7.709 2.182 1.00 0.00 C ATOM 271 C CYS A 21 -6.772 -7.796 1.551 1.00 0.00 C ATOM 272 O CYS A 21 -7.675 -8.432 2.095 1.00 0.00 O ATOM 273 CB CYS A 21 -5.502 -7.237 3.633 1.00 0.00 C ATOM 274 SG CYS A 21 -6.333 -5.627 3.827 1.00 0.00 S ATOM 0 H CYS A 21 -4.934 -5.893 1.238 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.934 -8.701 2.164 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.048 -7.987 4.205 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.503 -7.173 4.064 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.385 -5.315 5.088 1.00 0.00 H new ATOM 279 N ARG A 22 -6.933 -7.152 0.399 1.00 0.00 N ATOM 280 CA ARG A 22 -8.209 -7.156 -0.306 1.00 0.00 C ATOM 281 C ARG A 22 -9.371 -7.003 0.672 1.00 0.00 C ATOM 282 O ARG A 22 -10.288 -7.824 0.697 1.00 0.00 O ATOM 283 CB ARG A 22 -8.370 -8.449 -1.107 1.00 0.00 C ATOM 284 CG ARG A 22 -7.216 -8.724 -2.057 1.00 0.00 C ATOM 285 CD ARG A 22 -6.070 -9.432 -1.352 1.00 0.00 C ATOM 286 NE ARG A 22 -6.284 -10.874 -1.271 1.00 0.00 N ATOM 287 CZ ARG A 22 -5.298 -11.760 -1.183 1.00 0.00 C ATOM 288 NH1 ARG A 22 -4.036 -11.353 -1.165 1.00 0.00 N ATOM 289 NH2 ARG A 22 -5.573 -13.056 -1.113 1.00 0.00 N ATOM 0 H ARG A 22 -6.196 -6.621 -0.065 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.219 -6.309 -0.992 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.467 -9.286 -0.415 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.297 -8.399 -1.679 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.566 -9.335 -2.889 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.860 -7.785 -2.480 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.139 -9.233 -1.883 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.956 -9.025 -0.347 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.243 -11.220 -1.283 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.820 -10.358 -1.219 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.281 -12.035 -1.097 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.542 -13.373 -1.127 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.815 -13.735 -1.045 1.00 0.00 H new ATOM 303 N LYS A 23 -9.325 -5.946 1.476 1.00 0.00 N ATOM 304 CA LYS A 23 -10.373 -5.683 2.455 1.00 0.00 C ATOM 305 C LYS A 23 -11.504 -4.867 1.836 1.00 0.00 C ATOM 306 O LYS A 23 -12.036 -3.951 2.464 1.00 0.00 O ATOM 307 CB LYS A 23 -9.797 -4.942 3.663 1.00 0.00 C ATOM 308 CG LYS A 23 -9.313 -3.538 3.342 1.00 0.00 C ATOM 309 CD LYS A 23 -9.535 -2.591 4.509 1.00 0.00 C ATOM 310 CE LYS A 23 -8.635 -2.936 5.685 1.00 0.00 C ATOM 311 NZ LYS A 23 -9.012 -2.180 6.912 1.00 0.00 N ATOM 0 H LYS A 23 -8.573 -5.257 1.469 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.777 -6.641 2.783 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.558 -4.886 4.441 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.967 -5.519 4.071 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.252 -3.566 3.092 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.838 -3.163 2.463 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.342 -1.567 4.190 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.578 -2.636 4.822 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.693 -4.006 5.885 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.599 -2.716 5.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.375 -2.443 7.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.932 -1.159 6.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.992 -2.409 7.174 1.00 0.00 H new ATOM 325 N ARG A 24 -11.866 -5.206 0.603 1.00 0.00 N ATOM 326 CA ARG A 24 -12.934 -4.504 -0.099 1.00 0.00 C ATOM 327 C ARG A 24 -13.056 -3.066 0.395 1.00 0.00 C ATOM 328 O ARG A 24 -14.148 -2.601 0.722 1.00 0.00 O ATOM 329 CB ARG A 24 -14.264 -5.235 0.091 1.00 0.00 C ATOM 330 CG ARG A 24 -15.233 -5.047 -1.066 1.00 0.00 C ATOM 331 CD ARG A 24 -16.678 -5.083 -0.594 1.00 0.00 C ATOM 332 NE ARG A 24 -17.231 -6.434 -0.629 1.00 0.00 N ATOM 333 CZ ARG A 24 -17.758 -6.985 -1.717 1.00 0.00 C ATOM 334 NH1 ARG A 24 -17.803 -6.304 -2.853 1.00 0.00 N ATOM 335 NH2 ARG A 24 -18.241 -8.220 -1.669 1.00 0.00 N ATOM 0 H ARG A 24 -11.436 -5.962 0.070 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.686 -4.485 -1.160 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.069 -6.299 0.221 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.735 -4.883 1.009 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.033 -4.095 -1.558 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.072 -5.829 -1.808 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.737 -4.693 0.422 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -17.281 -4.428 -1.223 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.212 -6.985 0.229 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.432 -5.355 -2.893 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -18.208 -6.729 -3.687 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.208 -8.747 -0.796 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.645 -8.642 -2.505 1.00 0.00 H new ATOM 349 N VAL A 25 -11.927 -2.365 0.448 1.00 0.00 N ATOM 350 CA VAL A 25 -11.908 -0.980 0.902 1.00 0.00 C ATOM 351 C VAL A 25 -13.158 -0.235 0.448 1.00 0.00 C ATOM 352 O VAL A 25 -13.647 0.658 1.139 1.00 0.00 O ATOM 353 CB VAL A 25 -10.663 -0.236 0.381 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.424 -0.664 1.152 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.484 -0.479 -1.110 1.00 0.00 C ATOM 0 H VAL A 25 -11.014 -2.734 0.182 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.879 -1.005 1.991 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.807 0.833 0.537 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.555 -0.128 0.770 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.556 -0.435 2.209 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.272 -1.736 1.030 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.600 0.053 -1.462 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.361 -1.547 -1.292 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.362 -0.118 -1.645 1.00 0.00 H new ATOM 412 N PHE A 30 -8.275 4.018 -0.822 1.00 0.00 N ATOM 413 CA PHE A 30 -7.219 4.968 -1.151 1.00 0.00 C ATOM 414 C PHE A 30 -6.392 4.472 -2.334 1.00 0.00 C ATOM 415 O PHE A 30 -5.537 3.599 -2.184 1.00 0.00 O ATOM 416 CB PHE A 30 -6.313 5.196 0.060 1.00 0.00 C ATOM 417 CG PHE A 30 -7.028 5.789 1.240 1.00 0.00 C ATOM 418 CD1 PHE A 30 -8.054 6.702 1.058 1.00 0.00 C ATOM 419 CD2 PHE A 30 -6.673 5.435 2.532 1.00 0.00 C ATOM 420 CE1 PHE A 30 -8.715 7.250 2.142 1.00 0.00 C ATOM 421 CE2 PHE A 30 -7.330 5.980 3.619 1.00 0.00 C ATOM 422 CZ PHE A 30 -8.351 6.889 3.424 1.00 0.00 C ATOM 0 HA PHE A 30 -7.687 5.913 -1.428 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.868 4.246 0.355 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.494 5.856 -0.228 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.341 6.989 0.057 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.874 4.726 2.691 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -9.515 7.959 1.986 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.045 5.695 4.621 1.00 0.00 H new ATOM 0 HZ PHE A 30 -8.864 7.317 4.273 1.00 0.00 H new ATOM 432 N MET A 31 -6.653 5.036 -3.508 1.00 0.00 N ATOM 433 CA MET A 31 -5.932 4.652 -4.717 1.00 0.00 C ATOM 434 C MET A 31 -4.557 5.312 -4.762 1.00 0.00 C ATOM 435 O MET A 31 -4.430 6.479 -5.133 1.00 0.00 O ATOM 436 CB MET A 31 -6.736 5.036 -5.960 1.00 0.00 C ATOM 437 CG MET A 31 -6.136 4.517 -7.257 1.00 0.00 C ATOM 438 SD MET A 31 -7.339 4.439 -8.597 1.00 0.00 S ATOM 439 CE MET A 31 -7.150 2.738 -9.124 1.00 0.00 C ATOM 0 H MET A 31 -7.358 5.760 -3.649 1.00 0.00 H new ATOM 0 HA MET A 31 -5.796 3.571 -4.701 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.751 4.651 -5.859 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.811 6.122 -6.013 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.309 5.162 -7.554 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.721 3.523 -7.089 1.00 0.00 H new ATOM 0 HE1 MET A 31 -7.831 2.535 -9.951 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.124 2.570 -9.450 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.380 2.072 -8.293 1.00 0.00 H new ATOM 449 N CYS A 32 -3.531 4.557 -4.383 1.00 0.00 N ATOM 450 CA CYS A 32 -2.166 5.069 -4.380 1.00 0.00 C ATOM 451 C CYS A 32 -1.820 5.704 -5.724 1.00 0.00 C ATOM 452 O CYS A 32 -2.633 5.709 -6.648 1.00 0.00 O ATOM 453 CB CYS A 32 -1.178 3.943 -4.067 1.00 0.00 C ATOM 454 SG CYS A 32 0.360 4.504 -3.267 1.00 0.00 S ATOM 0 H CYS A 32 -3.619 3.589 -4.074 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.093 5.834 -3.607 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.667 3.215 -3.420 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.926 3.427 -4.994 1.00 0.00 H new ATOM 0 HG CYS A 32 1.122 3.479 -3.024 1.00 0.00 H new ATOM 459 N ARG A 33 -0.607 6.240 -5.824 1.00 0.00 N ATOM 460 CA ARG A 33 -0.154 6.879 -7.053 1.00 0.00 C ATOM 461 C ARG A 33 0.276 5.836 -8.081 1.00 0.00 C ATOM 462 O ARG A 33 -0.042 5.948 -9.265 1.00 0.00 O ATOM 463 CB ARG A 33 1.007 7.831 -6.760 1.00 0.00 C ATOM 464 CG ARG A 33 2.212 7.147 -6.134 1.00 0.00 C ATOM 465 CD ARG A 33 3.269 8.157 -5.714 1.00 0.00 C ATOM 466 NE ARG A 33 2.885 8.881 -4.505 1.00 0.00 N ATOM 467 CZ ARG A 33 3.094 8.422 -3.276 1.00 0.00 C ATOM 468 NH1 ARG A 33 3.682 7.248 -3.094 1.00 0.00 N ATOM 469 NH2 ARG A 33 2.716 9.139 -2.225 1.00 0.00 N ATOM 0 H ARG A 33 0.079 6.244 -5.069 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.987 7.449 -7.465 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.315 8.312 -7.688 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.660 8.619 -6.092 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.894 6.569 -5.266 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.643 6.442 -6.846 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.215 7.642 -5.543 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.434 8.867 -6.524 1.00 0.00 H new ATOM 0 HE ARG A 33 2.432 9.789 -4.610 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.975 6.694 -3.899 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.841 6.898 -2.149 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.264 10.044 -2.360 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.877 8.785 -1.282 1.00 0.00 H new ATOM 483 N CYS A 34 1.002 4.823 -7.620 1.00 0.00 N ATOM 484 CA CYS A 34 1.478 3.761 -8.498 1.00 0.00 C ATOM 485 C CYS A 34 0.363 3.279 -9.422 1.00 0.00 C ATOM 486 O CYS A 34 0.615 2.862 -10.551 1.00 0.00 O ATOM 487 CB CYS A 34 2.013 2.590 -7.673 1.00 0.00 C ATOM 488 SG CYS A 34 1.016 2.202 -6.198 1.00 0.00 S ATOM 0 H CYS A 34 1.274 4.715 -6.643 1.00 0.00 H new ATOM 0 HA CYS A 34 2.285 4.164 -9.110 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.063 1.705 -8.308 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.032 2.816 -7.360 1.00 0.00 H new ATOM 0 HG CYS A 34 0.067 1.375 -6.521 1.00 0.00 H new ATOM 493 N GLY A 35 -0.872 3.340 -8.932 1.00 0.00 N ATOM 494 CA GLY A 35 -2.007 2.907 -9.726 1.00 0.00 C ATOM 495 C GLY A 35 -2.713 1.708 -9.122 1.00 0.00 C ATOM 496 O GLY A 35 -3.122 0.793 -9.838 1.00 0.00 O ATOM 0 H GLY A 35 -1.106 3.681 -8.000 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.714 3.731 -9.823 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.669 2.657 -10.732 1.00 0.00 H new ATOM 500 N THR A 36 -2.855 1.711 -7.801 1.00 0.00 N ATOM 501 CA THR A 36 -3.513 0.615 -7.101 1.00 0.00 C ATOM 502 C THR A 36 -4.334 1.128 -5.924 1.00 0.00 C ATOM 503 O THR A 36 -4.189 2.277 -5.505 1.00 0.00 O ATOM 504 CB THR A 36 -2.492 -0.418 -6.589 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.254 0.230 -6.275 1.00 0.00 O ATOM 506 CG2 THR A 36 -2.253 -1.504 -7.627 1.00 0.00 C ATOM 0 H THR A 36 -2.523 2.460 -7.194 1.00 0.00 H new ATOM 0 HA THR A 36 -4.176 0.134 -7.820 1.00 0.00 H new ATOM 0 HB THR A 36 -2.897 -0.881 -5.689 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.994 0.010 -5.356 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.528 -2.222 -7.242 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.191 -2.015 -7.841 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.868 -1.054 -8.542 1.00 0.00 H new ATOM 514 N THR A 37 -5.198 0.269 -5.391 1.00 0.00 N ATOM 515 CA THR A 37 -6.043 0.636 -4.262 1.00 0.00 C ATOM 516 C THR A 37 -5.641 -0.126 -3.004 1.00 0.00 C ATOM 517 O THR A 37 -5.496 -1.348 -3.026 1.00 0.00 O ATOM 518 CB THR A 37 -7.529 0.364 -4.560 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.869 0.867 -5.857 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.420 1.012 -3.510 1.00 0.00 C ATOM 0 H THR A 37 -5.330 -0.686 -5.724 1.00 0.00 H new ATOM 0 HA THR A 37 -5.903 1.704 -4.097 1.00 0.00 H new ATOM 0 HB THR A 37 -7.690 -0.714 -4.535 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.815 0.688 -6.039 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.465 0.806 -3.742 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.179 0.606 -2.528 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.255 2.089 -3.507 1.00 0.00 H new ATOM 528 N PHE A 38 -5.463 0.604 -1.907 1.00 0.00 N ATOM 529 CA PHE A 38 -5.077 -0.004 -0.639 1.00 0.00 C ATOM 530 C PHE A 38 -6.001 0.453 0.486 1.00 0.00 C ATOM 531 O PHE A 38 -6.877 1.293 0.283 1.00 0.00 O ATOM 532 CB PHE A 38 -3.628 0.349 -0.300 1.00 0.00 C ATOM 533 CG PHE A 38 -2.647 -0.057 -1.363 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.170 -1.356 -1.424 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.203 0.861 -2.301 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.267 -1.732 -2.400 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.300 0.491 -3.280 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.832 -0.807 -3.330 1.00 0.00 C ATOM 0 H PHE A 38 -5.580 1.617 -1.871 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.165 -1.086 -0.741 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.553 1.424 -0.139 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.355 -0.134 0.638 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.508 -2.083 -0.700 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.567 1.877 -2.267 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -0.902 -2.748 -2.436 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.961 1.216 -4.005 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.127 -1.099 -4.095 1.00 0.00 H new ATOM 548 N CYS A 39 -5.798 -0.108 1.674 1.00 0.00 N ATOM 549 CA CYS A 39 -6.612 0.240 2.832 1.00 0.00 C ATOM 550 C CYS A 39 -5.908 1.279 3.700 1.00 0.00 C ATOM 551 O CYS A 39 -4.736 1.588 3.489 1.00 0.00 O ATOM 552 CB CYS A 39 -6.917 -1.010 3.661 1.00 0.00 C ATOM 553 SG CYS A 39 -5.436 -1.867 4.285 1.00 0.00 S ATOM 0 H CYS A 39 -5.077 -0.805 1.859 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.548 0.667 2.472 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.544 -0.728 4.507 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.496 -1.704 3.052 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.606 -3.152 4.189 1.00 0.00 H new ATOM 558 N GLY A 40 -6.633 1.815 4.677 1.00 0.00 N ATOM 559 CA GLY A 40 -6.062 2.814 5.562 1.00 0.00 C ATOM 560 C GLY A 40 -4.809 2.322 6.260 1.00 0.00 C ATOM 561 O GLY A 40 -3.999 3.120 6.732 1.00 0.00 O ATOM 0 H GLY A 40 -7.605 1.576 4.872 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.827 3.711 4.989 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.803 3.099 6.309 1.00 0.00 H new ATOM 565 N SER A 41 -4.651 1.004 6.328 1.00 0.00 N ATOM 566 CA SER A 41 -3.491 0.406 6.979 1.00 0.00 C ATOM 567 C SER A 41 -2.385 0.123 5.966 1.00 0.00 C ATOM 568 O SER A 41 -1.205 0.076 6.315 1.00 0.00 O ATOM 569 CB SER A 41 -3.889 -0.888 7.691 1.00 0.00 C ATOM 570 OG SER A 41 -2.760 -1.522 8.266 1.00 0.00 O ATOM 0 H SER A 41 -5.311 0.330 5.940 1.00 0.00 H new ATOM 0 HA SER A 41 -3.113 1.116 7.715 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.622 -0.669 8.468 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.368 -1.564 6.983 1.00 0.00 H new ATOM 0 HG SER A 41 -3.041 -2.346 8.716 1.00 0.00 H new ATOM 576 N HIS A 42 -2.776 -0.065 4.710 1.00 0.00 N ATOM 577 CA HIS A 42 -1.819 -0.343 3.645 1.00 0.00 C ATOM 578 C HIS A 42 -1.839 0.763 2.594 1.00 0.00 C ATOM 579 O HIS A 42 -1.422 0.558 1.454 1.00 0.00 O ATOM 580 CB HIS A 42 -2.130 -1.689 2.990 1.00 0.00 C ATOM 581 CG HIS A 42 -2.117 -2.839 3.950 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.944 -3.935 3.823 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.370 -3.060 5.057 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.708 -4.779 4.811 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.757 -4.272 5.574 1.00 0.00 N ATOM 0 H HIS A 42 -3.749 -0.030 4.405 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.823 -0.383 4.087 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.109 -1.635 2.514 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.402 -1.877 2.201 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.611 -2.405 5.459 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.208 -5.723 4.968 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.372 -4.709 6.411 1.00 0.00 H new ATOM 593 N ARG A 43 -2.328 1.936 2.985 1.00 0.00 N ATOM 594 CA ARG A 43 -2.404 3.073 2.077 1.00 0.00 C ATOM 595 C ARG A 43 -1.016 3.649 1.809 1.00 0.00 C ATOM 596 O ARG A 43 -0.747 4.169 0.726 1.00 0.00 O ATOM 597 CB ARG A 43 -3.314 4.157 2.657 1.00 0.00 C ATOM 598 CG ARG A 43 -2.689 4.924 3.811 1.00 0.00 C ATOM 599 CD ARG A 43 -3.614 6.019 4.318 1.00 0.00 C ATOM 600 NE ARG A 43 -2.907 6.995 5.143 1.00 0.00 N ATOM 601 CZ ARG A 43 -3.492 8.051 5.696 1.00 0.00 C ATOM 602 NH1 ARG A 43 -4.787 8.267 5.514 1.00 0.00 N ATOM 603 NH2 ARG A 43 -2.781 8.894 6.435 1.00 0.00 N ATOM 0 H ARG A 43 -2.677 2.123 3.925 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.822 2.724 1.133 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.578 4.859 1.866 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.241 3.697 2.998 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.458 4.236 4.624 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.745 5.364 3.488 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.074 6.527 3.470 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.421 5.572 4.898 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.909 6.858 5.303 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.337 7.621 4.948 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.233 9.079 5.940 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.784 8.731 6.578 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.231 9.705 6.859 1.00 0.00 H new ATOM 617 N TYR A 44 -0.141 3.554 2.804 1.00 0.00 N ATOM 618 CA TYR A 44 1.218 4.068 2.677 1.00 0.00 C ATOM 619 C TYR A 44 1.979 3.332 1.579 1.00 0.00 C ATOM 620 O TYR A 44 1.802 2.133 1.362 1.00 0.00 O ATOM 621 CB TYR A 44 1.962 3.934 4.007 1.00 0.00 C ATOM 622 CG TYR A 44 1.410 4.819 5.102 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.790 6.151 5.203 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.508 4.322 6.034 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.289 6.963 6.202 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.001 5.126 7.036 1.00 0.00 C ATOM 627 CZ TYR A 44 0.394 6.446 7.116 1.00 0.00 C ATOM 628 OH TYR A 44 -0.109 7.251 8.112 1.00 0.00 O ATOM 0 H TYR A 44 -0.348 3.126 3.707 1.00 0.00 H new ATOM 0 HA TYR A 44 1.157 5.122 2.407 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.919 2.895 4.335 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.013 4.176 3.851 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.489 6.559 4.488 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.198 3.289 5.974 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.596 7.996 6.267 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.699 4.724 7.753 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.727 6.734 8.670 1.00 0.00 H new ATOM 638 N PRO A 45 2.848 4.066 0.868 1.00 0.00 N ATOM 639 CA PRO A 45 3.655 3.505 -0.219 1.00 0.00 C ATOM 640 C PRO A 45 4.729 2.549 0.290 1.00 0.00 C ATOM 641 O PRO A 45 4.990 1.513 -0.321 1.00 0.00 O ATOM 642 CB PRO A 45 4.298 4.739 -0.857 1.00 0.00 C ATOM 643 CG PRO A 45 4.331 5.755 0.232 1.00 0.00 C ATOM 644 CD PRO A 45 3.110 5.501 1.072 1.00 0.00 C ATOM 0 HA PRO A 45 3.053 2.915 -0.910 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.301 4.518 -1.223 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.718 5.091 -1.710 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.240 5.661 0.826 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.320 6.765 -0.177 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.290 5.731 2.122 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.267 6.113 0.751 1.00 0.00 H new ATOM 652 N GLU A 46 5.347 2.903 1.413 1.00 0.00 N ATOM 653 CA GLU A 46 6.392 2.075 2.002 1.00 0.00 C ATOM 654 C GLU A 46 5.845 0.705 2.392 1.00 0.00 C ATOM 655 O GLU A 46 6.528 -0.311 2.254 1.00 0.00 O ATOM 656 CB GLU A 46 6.989 2.766 3.230 1.00 0.00 C ATOM 657 CG GLU A 46 5.948 3.215 4.242 1.00 0.00 C ATOM 658 CD GLU A 46 5.673 2.165 5.301 1.00 0.00 C ATOM 659 OE1 GLU A 46 6.063 0.996 5.094 1.00 0.00 O ATOM 660 OE2 GLU A 46 5.068 2.512 6.337 1.00 0.00 O ATOM 0 H GLU A 46 5.142 3.757 1.932 1.00 0.00 H new ATOM 0 HA GLU A 46 7.174 1.936 1.256 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.686 2.084 3.717 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.565 3.633 2.905 1.00 0.00 H new ATOM 0 HG2 GLU A 46 6.287 4.132 4.724 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.020 3.453 3.722 1.00 0.00 H new ATOM 667 N VAL A 47 4.609 0.684 2.880 1.00 0.00 N ATOM 668 CA VAL A 47 3.970 -0.561 3.290 1.00 0.00 C ATOM 669 C VAL A 47 3.847 -1.527 2.118 1.00 0.00 C ATOM 670 O VAL A 47 4.353 -2.649 2.169 1.00 0.00 O ATOM 671 CB VAL A 47 2.569 -0.305 3.879 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.878 -1.620 4.203 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.665 0.576 5.115 1.00 0.00 C ATOM 0 H VAL A 47 4.030 1.515 3.001 1.00 0.00 H new ATOM 0 HA VAL A 47 4.604 -1.005 4.058 1.00 0.00 H new ATOM 0 HB VAL A 47 1.970 0.218 3.134 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.890 -1.419 4.618 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.776 -2.211 3.293 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.472 -2.173 4.931 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.667 0.747 5.518 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.281 0.082 5.867 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.116 1.531 4.847 1.00 0.00 H new ATOM 683 N HIS A 48 3.173 -1.085 1.061 1.00 0.00 N ATOM 684 CA HIS A 48 2.984 -1.912 -0.126 1.00 0.00 C ATOM 685 C HIS A 48 4.115 -1.692 -1.126 1.00 0.00 C ATOM 686 O HIS A 48 3.914 -1.781 -2.336 1.00 0.00 O ATOM 687 CB HIS A 48 1.639 -1.599 -0.783 1.00 0.00 C ATOM 688 CG HIS A 48 1.532 -0.193 -1.287 1.00 0.00 C ATOM 689 ND1 HIS A 48 0.764 0.772 -0.669 1.00 0.00 N ATOM 690 CD2 HIS A 48 2.102 0.410 -2.357 1.00 0.00 C ATOM 691 CE1 HIS A 48 0.866 1.907 -1.338 1.00 0.00 C ATOM 692 NE2 HIS A 48 1.672 1.714 -2.366 1.00 0.00 N ATOM 0 H HIS A 48 2.749 -0.159 1.002 1.00 0.00 H new ATOM 0 HA HIS A 48 2.994 -2.957 0.184 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.481 -2.287 -1.613 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.841 -1.780 -0.063 1.00 0.00 H new ATOM 0 HD1 HIS A 48 0.205 0.631 0.173 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.770 -0.049 -3.070 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.374 2.835 -1.087 1.00 0.00 H new ATOM 700 N GLY A 49 5.307 -1.403 -0.611 1.00 0.00 N ATOM 701 CA GLY A 49 6.452 -1.173 -1.472 1.00 0.00 C ATOM 702 C GLY A 49 6.079 -0.451 -2.752 1.00 0.00 C ATOM 703 O GLY A 49 5.960 -1.070 -3.810 1.00 0.00 O ATOM 0 H GLY A 49 5.499 -1.324 0.388 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.197 -0.588 -0.932 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.915 -2.128 -1.719 1.00 0.00 H new ATOM 707 N CYS A 50 5.893 0.861 -2.656 1.00 0.00 N ATOM 708 CA CYS A 50 5.529 1.668 -3.814 1.00 0.00 C ATOM 709 C CYS A 50 6.699 1.781 -4.788 1.00 0.00 C ATOM 710 O CYS A 50 7.804 2.168 -4.407 1.00 0.00 O ATOM 711 CB CYS A 50 5.085 3.064 -3.370 1.00 0.00 C ATOM 712 SG CYS A 50 4.089 3.956 -4.607 1.00 0.00 S ATOM 0 H CYS A 50 5.988 1.388 -1.788 1.00 0.00 H new ATOM 0 HA CYS A 50 4.701 1.175 -4.323 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.507 2.974 -2.450 1.00 0.00 H new ATOM 0 HB3 CYS A 50 5.969 3.657 -3.135 1.00 0.00 H new ATOM 0 HG CYS A 50 3.129 3.187 -5.028 1.00 0.00 H new