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 100:sc= 1.68 USER MOD Set 1.2: A 34 CYS SG : rot -74:sc=0.000855 USER MOD Set 1.3: A 36 THR OG1 : rot 145:sc= 1.39 USER MOD Set 1.4: A 48 HIS :FLIP no HE2:sc= -7.64! C(o=-6.2!,f=-3.7!) USER MOD Set 1.5: A 50 CYS SG : rot 101:sc= 0.876 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 154:sc= -0.0892 USER MOD Set 3.2: A 21 CYS SG : rot -51:sc= -0.979 USER MOD Set 3.3: A 39 CYS SG : rot -133:sc= -0.302 USER MOD Set 3.4: A 42 HIS : no HD1:sc= -6.29! C(o=-7.7!,f=-8.8!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 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 30:sc= 0.183 USER MOD ----------------------------------------------------------------- ATOM 205 N ARG A 17 -10.971 -3.368 -3.856 1.00 0.00 N ATOM 206 CA ARG A 17 -10.383 -4.342 -2.945 1.00 0.00 C ATOM 207 C ARG A 17 -8.898 -4.061 -2.732 1.00 0.00 C ATOM 208 O ARG A 17 -8.148 -3.869 -3.689 1.00 0.00 O ATOM 209 CB ARG A 17 -10.572 -5.760 -3.488 1.00 0.00 C ATOM 210 CG ARG A 17 -11.988 -6.289 -3.330 1.00 0.00 C ATOM 211 CD ARG A 17 -12.012 -7.809 -3.278 1.00 0.00 C ATOM 212 NE ARG A 17 -11.744 -8.405 -4.584 1.00 0.00 N ATOM 213 CZ ARG A 17 -12.689 -8.667 -5.481 1.00 0.00 C ATOM 214 NH1 ARG A 17 -13.956 -8.385 -5.214 1.00 0.00 N ATOM 215 NH2 ARG A 17 -12.366 -9.210 -6.647 1.00 0.00 N ATOM 0 HA ARG A 17 -10.892 -4.257 -1.985 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.304 -5.774 -4.544 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.883 -6.431 -2.975 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.429 -5.886 -2.418 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.602 -5.942 -4.161 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.270 -8.159 -2.561 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -12.985 -8.144 -2.919 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.778 -8.633 -4.821 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -14.207 -7.966 -4.319 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -14.680 -8.587 -5.904 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.392 -9.427 -6.856 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.092 -9.411 -7.335 1.00 0.00 H new ATOM 229 N CYS A 18 -8.481 -4.038 -1.470 1.00 0.00 N ATOM 230 CA CYS A 18 -7.087 -3.779 -1.130 1.00 0.00 C ATOM 231 C CYS A 18 -6.164 -4.780 -1.820 1.00 0.00 C ATOM 232 O CYS A 18 -6.334 -5.993 -1.687 1.00 0.00 O ATOM 233 CB CYS A 18 -6.889 -3.847 0.385 1.00 0.00 C ATOM 234 SG CYS A 18 -5.282 -3.205 0.955 1.00 0.00 S ATOM 0 H CYS A 18 -9.089 -4.196 -0.666 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.834 -2.778 -1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.686 -3.284 0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.989 -4.883 0.708 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.393 -2.781 2.179 1.00 0.00 H new ATOM 239 N THR A 19 -5.186 -4.264 -2.558 1.00 0.00 N ATOM 240 CA THR A 19 -4.237 -5.111 -3.269 1.00 0.00 C ATOM 241 C THR A 19 -3.224 -5.726 -2.311 1.00 0.00 C ATOM 242 O THR A 19 -2.266 -6.373 -2.735 1.00 0.00 O ATOM 243 CB THR A 19 -3.484 -4.321 -4.357 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.409 -3.542 -5.125 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.718 -5.260 -5.275 1.00 0.00 C ATOM 0 H THR A 19 -5.031 -3.263 -2.679 1.00 0.00 H new ATOM 0 HA THR A 19 -4.815 -5.905 -3.741 1.00 0.00 H new ATOM 0 HB THR A 19 -2.771 -3.658 -3.866 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.923 -3.042 -5.813 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.195 -4.679 -6.035 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.995 -5.830 -4.691 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.415 -5.945 -5.758 1.00 0.00 H new ATOM 253 N VAL A 20 -3.441 -5.521 -1.016 1.00 0.00 N ATOM 254 CA VAL A 20 -2.547 -6.057 0.004 1.00 0.00 C ATOM 255 C VAL A 20 -3.271 -7.055 0.900 1.00 0.00 C ATOM 256 O VAL A 20 -2.737 -8.116 1.226 1.00 0.00 O ATOM 257 CB VAL A 20 -1.954 -4.936 0.877 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.235 -5.521 2.083 1.00 0.00 C ATOM 259 CG2 VAL A 20 -1.015 -4.063 0.058 1.00 0.00 C ATOM 0 H VAL A 20 -4.229 -4.987 -0.648 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.738 -6.565 -0.521 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.771 -4.312 1.239 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.823 -4.713 2.688 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.939 -6.099 2.681 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.427 -6.170 1.745 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.605 -3.276 0.691 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.202 -4.673 -0.335 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.565 -3.614 -0.769 1.00 0.00 H new ATOM 269 N CYS A 21 -4.492 -6.709 1.295 1.00 0.00 N ATOM 270 CA CYS A 21 -5.291 -7.574 2.155 1.00 0.00 C ATOM 271 C CYS A 21 -6.689 -7.774 1.575 1.00 0.00 C ATOM 272 O CYS A 21 -7.500 -8.519 2.126 1.00 0.00 O ATOM 273 CB CYS A 21 -5.391 -6.980 3.561 1.00 0.00 C ATOM 274 SG CYS A 21 -6.406 -5.471 3.661 1.00 0.00 S ATOM 0 H CYS A 21 -4.950 -5.836 1.033 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.797 -8.544 2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.808 -7.731 4.232 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.387 -6.754 3.920 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.016 -4.625 2.754 1.00 0.00 H new ATOM 279 N ARG A 22 -6.963 -7.105 0.460 1.00 0.00 N ATOM 280 CA ARG A 22 -8.262 -7.208 -0.193 1.00 0.00 C ATOM 281 C ARG A 22 -9.393 -7.091 0.824 1.00 0.00 C ATOM 282 O ARG A 22 -10.289 -7.934 0.873 1.00 0.00 O ATOM 283 CB ARG A 22 -8.373 -8.535 -0.946 1.00 0.00 C ATOM 284 CG ARG A 22 -7.324 -8.710 -2.032 1.00 0.00 C ATOM 285 CD ARG A 22 -7.763 -8.069 -3.339 1.00 0.00 C ATOM 286 NE ARG A 22 -7.217 -8.766 -4.500 1.00 0.00 N ATOM 287 CZ ARG A 22 -7.361 -8.338 -5.749 1.00 0.00 C ATOM 288 NH1 ARG A 22 -8.031 -7.220 -5.997 1.00 0.00 N ATOM 289 NH2 ARG A 22 -6.835 -9.027 -6.754 1.00 0.00 N ATOM 0 H ARG A 22 -6.303 -6.486 -0.010 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.350 -6.386 -0.903 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.286 -9.355 -0.234 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.364 -8.606 -1.395 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.383 -8.266 -1.706 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.137 -9.772 -2.191 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.852 -8.069 -3.395 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.443 -7.027 -3.358 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.696 -9.629 -4.343 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.437 -6.687 -5.228 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.140 -6.893 -6.957 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.319 -9.887 -6.568 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.947 -8.697 -7.713 1.00 0.00 H new ATOM 303 N LYS A 23 -9.346 -6.039 1.635 1.00 0.00 N ATOM 304 CA LYS A 23 -10.366 -5.810 2.651 1.00 0.00 C ATOM 305 C LYS A 23 -11.565 -5.074 2.061 1.00 0.00 C ATOM 306 O LYS A 23 -12.373 -4.500 2.791 1.00 0.00 O ATOM 307 CB LYS A 23 -9.783 -5.006 3.816 1.00 0.00 C ATOM 308 CG LYS A 23 -9.259 -3.639 3.410 1.00 0.00 C ATOM 309 CD LYS A 23 -10.229 -2.534 3.794 1.00 0.00 C ATOM 310 CE LYS A 23 -10.280 -2.338 5.302 1.00 0.00 C ATOM 311 NZ LYS A 23 -11.444 -1.505 5.713 1.00 0.00 N ATOM 0 H LYS A 23 -8.612 -5.331 1.608 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.702 -6.780 3.019 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.551 -4.879 4.579 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.973 -5.576 4.270 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.296 -3.461 3.888 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.090 -3.618 2.333 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.929 -1.602 3.315 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.225 -2.777 3.423 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.337 -3.310 5.793 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.358 -1.865 5.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.444 -1.394 6.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.377 -0.569 5.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.326 -1.969 5.415 1.00 0.00 H new ATOM 325 N ARG A 24 -11.675 -5.097 0.737 1.00 0.00 N ATOM 326 CA ARG A 24 -12.776 -4.433 0.050 1.00 0.00 C ATOM 327 C ARG A 24 -12.839 -2.956 0.427 1.00 0.00 C ATOM 328 O ARG A 24 -13.913 -2.419 0.699 1.00 0.00 O ATOM 329 CB ARG A 24 -14.103 -5.114 0.390 1.00 0.00 C ATOM 330 CG ARG A 24 -14.191 -6.552 -0.095 1.00 0.00 C ATOM 331 CD ARG A 24 -13.803 -7.534 1.000 1.00 0.00 C ATOM 332 NE ARG A 24 -13.647 -8.892 0.487 1.00 0.00 N ATOM 333 CZ ARG A 24 -13.952 -9.981 1.184 1.00 0.00 C ATOM 334 NH1 ARG A 24 -14.428 -9.871 2.417 1.00 0.00 N ATOM 335 NH2 ARG A 24 -13.782 -11.183 0.648 1.00 0.00 N ATOM 0 H ARG A 24 -11.015 -5.568 0.118 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.601 -4.510 -1.023 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.245 -5.094 1.470 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.919 -4.541 -0.050 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.206 -6.762 -0.431 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.536 -6.688 -0.956 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.870 -7.212 1.462 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.564 -7.526 1.780 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.284 -9.011 -0.459 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.561 -8.949 2.832 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.661 -10.709 2.950 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.417 -11.272 -0.300 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.017 -12.018 1.184 1.00 0.00 H new ATOM 349 N VAL A 25 -11.681 -2.303 0.442 1.00 0.00 N ATOM 350 CA VAL A 25 -11.605 -0.888 0.785 1.00 0.00 C ATOM 351 C VAL A 25 -12.830 -0.134 0.282 1.00 0.00 C ATOM 352 O VAL A 25 -13.198 -0.235 -0.888 1.00 0.00 O ATOM 353 CB VAL A 25 -10.338 -0.237 0.199 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.089 -0.843 0.820 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.316 -0.383 -1.315 1.00 0.00 C ATOM 0 H VAL A 25 -10.782 -2.732 0.220 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.567 -0.827 1.873 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.353 0.826 0.438 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.204 -0.370 0.393 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.103 -0.681 1.898 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.063 -1.913 0.615 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.414 0.083 -1.712 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.325 -1.441 -1.579 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.193 0.104 -1.740 1.00 0.00 H new ATOM 412 N PHE A 30 -7.754 4.305 -0.303 1.00 0.00 N ATOM 413 CA PHE A 30 -6.674 5.164 -0.776 1.00 0.00 C ATOM 414 C PHE A 30 -6.030 4.584 -2.032 1.00 0.00 C ATOM 415 O PHE A 30 -5.390 3.534 -1.986 1.00 0.00 O ATOM 416 CB PHE A 30 -5.618 5.341 0.317 1.00 0.00 C ATOM 417 CG PHE A 30 -6.084 6.185 1.469 1.00 0.00 C ATOM 418 CD1 PHE A 30 -7.020 5.699 2.367 1.00 0.00 C ATOM 419 CD2 PHE A 30 -5.585 7.464 1.653 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.450 6.474 3.427 1.00 0.00 C ATOM 421 CE2 PHE A 30 -6.011 8.244 2.712 1.00 0.00 C ATOM 422 CZ PHE A 30 -6.945 7.748 3.601 1.00 0.00 C ATOM 0 HA PHE A 30 -7.098 6.137 -1.022 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.325 4.360 0.691 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.728 5.795 -0.119 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.418 4.703 2.237 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -4.855 7.857 0.961 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.181 6.084 4.120 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.614 9.240 2.844 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.279 8.355 4.430 1.00 0.00 H new ATOM 432 N MET A 31 -6.204 5.276 -3.153 1.00 0.00 N ATOM 433 CA MET A 31 -5.640 4.831 -4.421 1.00 0.00 C ATOM 434 C MET A 31 -4.242 5.406 -4.626 1.00 0.00 C ATOM 435 O MET A 31 -4.087 6.557 -5.036 1.00 0.00 O ATOM 436 CB MET A 31 -6.548 5.243 -5.581 1.00 0.00 C ATOM 437 CG MET A 31 -6.113 4.680 -6.924 1.00 0.00 C ATOM 438 SD MET A 31 -7.453 4.643 -8.130 1.00 0.00 S ATOM 439 CE MET A 31 -7.190 3.038 -8.880 1.00 0.00 C ATOM 0 H MET A 31 -6.731 6.147 -3.209 1.00 0.00 H new ATOM 0 HA MET A 31 -5.567 3.744 -4.395 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.565 4.913 -5.370 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.573 6.331 -5.643 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.293 5.281 -7.317 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.729 3.670 -6.783 1.00 0.00 H new ATOM 0 HE1 MET A 31 -7.943 2.868 -9.649 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.198 3.005 -9.330 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.269 2.263 -8.118 1.00 0.00 H new ATOM 449 N CYS A 32 -3.226 4.599 -4.339 1.00 0.00 N ATOM 450 CA CYS A 32 -1.841 5.027 -4.490 1.00 0.00 C ATOM 451 C CYS A 32 -1.623 5.693 -5.846 1.00 0.00 C ATOM 452 O CYS A 32 -2.491 5.648 -6.718 1.00 0.00 O ATOM 453 CB CYS A 32 -0.897 3.833 -4.338 1.00 0.00 C ATOM 454 SG CYS A 32 0.824 4.291 -3.952 1.00 0.00 S ATOM 0 H CYS A 32 -3.337 3.643 -4.000 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.624 5.755 -3.708 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.275 3.183 -3.549 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.909 3.254 -5.261 1.00 0.00 H new ATOM 0 HG CYS A 32 1.036 4.147 -2.677 1.00 0.00 H new ATOM 459 N ARG A 33 -0.458 6.309 -6.016 1.00 0.00 N ATOM 460 CA ARG A 33 -0.126 6.985 -7.264 1.00 0.00 C ATOM 461 C ARG A 33 0.244 5.975 -8.347 1.00 0.00 C ATOM 462 O ARG A 33 -0.072 6.165 -9.522 1.00 0.00 O ATOM 463 CB ARG A 33 1.031 7.962 -7.047 1.00 0.00 C ATOM 464 CG ARG A 33 2.300 7.301 -6.537 1.00 0.00 C ATOM 465 CD ARG A 33 3.518 8.184 -6.759 1.00 0.00 C ATOM 466 NE ARG A 33 3.646 9.209 -5.726 1.00 0.00 N ATOM 467 CZ ARG A 33 4.773 9.867 -5.480 1.00 0.00 C ATOM 468 NH1 ARG A 33 5.863 9.610 -6.190 1.00 0.00 N ATOM 469 NH2 ARG A 33 4.811 10.786 -4.523 1.00 0.00 N ATOM 0 H ARG A 33 0.272 6.354 -5.305 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.005 7.540 -7.593 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.248 8.469 -7.987 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.720 8.728 -6.337 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.196 7.084 -5.474 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.444 6.347 -7.045 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.416 7.567 -6.770 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.447 8.661 -7.736 1.00 0.00 H new ATOM 0 HE ARG A 33 2.825 9.431 -5.163 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.837 8.905 -6.927 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.727 10.117 -5.999 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.974 10.987 -3.976 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.677 11.291 -4.335 1.00 0.00 H new ATOM 483 N CYS A 34 0.914 4.901 -7.943 1.00 0.00 N ATOM 484 CA CYS A 34 1.328 3.861 -8.878 1.00 0.00 C ATOM 485 C CYS A 34 0.144 3.374 -9.708 1.00 0.00 C ATOM 486 O CYS A 34 0.299 3.003 -10.871 1.00 0.00 O ATOM 487 CB CYS A 34 1.953 2.687 -8.122 1.00 0.00 C ATOM 488 SG CYS A 34 1.027 2.181 -6.637 1.00 0.00 S ATOM 0 H CYS A 34 1.182 4.728 -6.974 1.00 0.00 H new ATOM 0 HA CYS A 34 2.071 4.287 -9.552 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.031 1.834 -8.797 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.968 2.956 -7.830 1.00 0.00 H new ATOM 0 HG CYS A 34 1.205 3.059 -5.695 1.00 0.00 H new ATOM 493 N GLY A 35 -1.039 3.379 -9.102 1.00 0.00 N ATOM 494 CA GLY A 35 -2.232 2.936 -9.800 1.00 0.00 C ATOM 495 C GLY A 35 -2.887 1.745 -9.129 1.00 0.00 C ATOM 496 O GLY A 35 -3.345 0.818 -9.799 1.00 0.00 O ATOM 0 H GLY A 35 -1.193 3.682 -8.140 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.946 3.758 -9.851 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.973 2.674 -10.826 1.00 0.00 H new ATOM 500 N THR A 36 -2.932 1.766 -7.800 1.00 0.00 N ATOM 501 CA THR A 36 -3.534 0.680 -7.038 1.00 0.00 C ATOM 502 C THR A 36 -4.377 1.216 -5.887 1.00 0.00 C ATOM 503 O THR A 36 -4.293 2.394 -5.538 1.00 0.00 O ATOM 504 CB THR A 36 -2.461 -0.271 -6.474 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.421 0.483 -5.841 1.00 0.00 O ATOM 506 CG2 THR A 36 -1.869 -1.135 -7.577 1.00 0.00 C ATOM 0 H THR A 36 -2.558 2.524 -7.229 1.00 0.00 H new ATOM 0 HA THR A 36 -4.174 0.128 -7.726 1.00 0.00 H new ATOM 0 HB THR A 36 -2.935 -0.922 -5.740 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.082 -0.013 -5.067 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.114 -1.798 -7.154 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.658 -1.730 -8.036 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.410 -0.497 -8.332 1.00 0.00 H new ATOM 514 N THR A 37 -5.191 0.344 -5.299 1.00 0.00 N ATOM 515 CA THR A 37 -6.050 0.731 -4.188 1.00 0.00 C ATOM 516 C THR A 37 -5.688 -0.035 -2.921 1.00 0.00 C ATOM 517 O THR A 37 -5.533 -1.257 -2.944 1.00 0.00 O ATOM 518 CB THR A 37 -7.535 0.486 -4.515 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.846 1.016 -5.808 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.433 1.131 -3.469 1.00 0.00 C ATOM 0 H THR A 37 -5.273 -0.635 -5.574 1.00 0.00 H new ATOM 0 HA THR A 37 -5.893 1.797 -4.023 1.00 0.00 H new ATOM 0 HB THR A 37 -7.712 -0.590 -4.511 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.791 0.855 -6.009 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.477 0.945 -3.721 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.215 0.705 -2.490 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.251 2.206 -3.446 1.00 0.00 H new ATOM 528 N PHE A 38 -5.555 0.689 -1.814 1.00 0.00 N ATOM 529 CA PHE A 38 -5.211 0.077 -0.536 1.00 0.00 C ATOM 530 C PHE A 38 -6.121 0.590 0.575 1.00 0.00 C ATOM 531 O PHE A 38 -6.878 1.543 0.384 1.00 0.00 O ATOM 532 CB PHE A 38 -3.749 0.363 -0.187 1.00 0.00 C ATOM 533 CG PHE A 38 -2.783 -0.062 -1.257 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.526 -1.404 -1.482 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.133 0.882 -2.036 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.637 -1.797 -2.465 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.244 0.494 -3.020 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.996 -0.847 -3.236 1.00 0.00 C ATOM 0 H PHE A 38 -5.680 1.701 -1.777 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.351 -1.000 -0.628 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.630 1.431 -0.004 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.499 -0.149 0.742 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.025 -2.151 -0.883 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.323 1.932 -1.872 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.444 -2.847 -2.630 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.743 1.239 -3.620 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.303 -1.152 -4.006 1.00 0.00 H new ATOM 548 N CYS A 39 -6.042 -0.048 1.738 1.00 0.00 N ATOM 549 CA CYS A 39 -6.858 0.342 2.882 1.00 0.00 C ATOM 550 C CYS A 39 -6.131 1.370 3.743 1.00 0.00 C ATOM 551 O CYS A 39 -4.965 1.682 3.506 1.00 0.00 O ATOM 552 CB CYS A 39 -7.213 -0.886 3.724 1.00 0.00 C ATOM 553 SG CYS A 39 -5.787 -1.651 4.560 1.00 0.00 S ATOM 0 H CYS A 39 -5.421 -0.838 1.913 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.776 0.794 2.505 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.949 -0.598 4.475 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.686 -1.629 3.082 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.816 -2.938 4.377 1.00 0.00 H new ATOM 558 N GLY A 40 -6.830 1.895 4.746 1.00 0.00 N ATOM 559 CA GLY A 40 -6.236 2.882 5.628 1.00 0.00 C ATOM 560 C GLY A 40 -5.008 2.356 6.344 1.00 0.00 C ATOM 561 O GLY A 40 -4.226 3.128 6.898 1.00 0.00 O ATOM 0 H GLY A 40 -7.797 1.654 4.963 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.965 3.765 5.050 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.975 3.198 6.365 1.00 0.00 H new ATOM 565 N SER A 41 -4.840 1.037 6.335 1.00 0.00 N ATOM 566 CA SER A 41 -3.701 0.408 6.993 1.00 0.00 C ATOM 567 C SER A 41 -2.576 0.144 5.998 1.00 0.00 C ATOM 568 O SER A 41 -1.404 0.073 6.372 1.00 0.00 O ATOM 569 CB SER A 41 -4.129 -0.903 7.657 1.00 0.00 C ATOM 570 OG SER A 41 -3.015 -1.584 8.206 1.00 0.00 O ATOM 0 H SER A 41 -5.478 0.384 5.880 1.00 0.00 H new ATOM 0 HA SER A 41 -3.332 1.091 7.758 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.856 -0.696 8.442 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.624 -1.541 6.925 1.00 0.00 H new ATOM 0 HG SER A 41 -3.315 -2.417 8.626 1.00 0.00 H new ATOM 576 N HIS A 42 -2.940 -0.002 4.728 1.00 0.00 N ATOM 577 CA HIS A 42 -1.961 -0.259 3.677 1.00 0.00 C ATOM 578 C HIS A 42 -1.981 0.854 2.633 1.00 0.00 C ATOM 579 O HIS A 42 -1.584 0.650 1.486 1.00 0.00 O ATOM 580 CB HIS A 42 -2.240 -1.605 3.009 1.00 0.00 C ATOM 581 CG HIS A 42 -2.131 -2.771 3.942 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.825 -3.948 3.761 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.400 -2.937 5.069 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.528 -4.787 4.737 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.665 -4.198 5.544 1.00 0.00 N ATOM 0 H HIS A 42 -3.905 0.053 4.402 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.972 -0.287 4.134 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.241 -1.587 2.579 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.541 -1.744 2.184 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.733 -2.213 5.512 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -2.924 -5.785 4.855 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.261 -4.612 6.384 1.00 0.00 H new ATOM 593 N ARG A 43 -2.446 2.031 3.039 1.00 0.00 N ATOM 594 CA ARG A 43 -2.519 3.176 2.139 1.00 0.00 C ATOM 595 C ARG A 43 -1.126 3.722 1.840 1.00 0.00 C ATOM 596 O ARG A 43 -0.885 4.285 0.771 1.00 0.00 O ATOM 597 CB ARG A 43 -3.390 4.276 2.747 1.00 0.00 C ATOM 598 CG ARG A 43 -2.726 5.011 3.900 1.00 0.00 C ATOM 599 CD ARG A 43 -3.663 6.035 4.521 1.00 0.00 C ATOM 600 NE ARG A 43 -3.146 6.554 5.785 1.00 0.00 N ATOM 601 CZ ARG A 43 -3.771 7.472 6.513 1.00 0.00 C ATOM 602 NH1 ARG A 43 -4.931 7.969 6.106 1.00 0.00 N ATOM 603 NH2 ARG A 43 -3.237 7.895 7.652 1.00 0.00 N ATOM 0 H ARG A 43 -2.778 2.217 3.985 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.968 2.842 1.204 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.648 4.995 1.969 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.324 3.836 3.097 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.415 4.294 4.659 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.825 5.510 3.544 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.812 6.860 3.824 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.639 5.579 4.688 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.256 6.191 6.127 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.345 7.646 5.232 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.409 8.674 6.667 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.345 7.515 7.969 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.718 8.600 8.210 1.00 0.00 H new ATOM 617 N TYR A 44 -0.213 3.553 2.790 1.00 0.00 N ATOM 618 CA TYR A 44 1.154 4.031 2.630 1.00 0.00 C ATOM 619 C TYR A 44 1.888 3.235 1.554 1.00 0.00 C ATOM 620 O TYR A 44 1.663 2.039 1.369 1.00 0.00 O ATOM 621 CB TYR A 44 1.910 3.934 3.956 1.00 0.00 C ATOM 622 CG TYR A 44 1.349 4.828 5.039 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.685 6.175 5.098 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.484 4.326 6.003 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.176 6.995 6.086 1.00 0.00 C ATOM 626 CE2 TYR A 44 -0.031 5.139 6.994 1.00 0.00 C ATOM 627 CZ TYR A 44 0.318 6.473 7.032 1.00 0.00 C ATOM 628 OH TYR A 44 -0.192 7.287 8.017 1.00 0.00 O ATOM 0 H TYR A 44 -0.396 3.088 3.679 1.00 0.00 H new ATOM 0 HA TYR A 44 1.112 5.075 2.319 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.889 2.901 4.302 1.00 0.00 H new ATOM 0 HB3 TYR A 44 2.956 4.192 3.788 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.356 6.588 4.359 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.209 3.282 5.977 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.448 8.040 6.118 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.703 4.732 7.735 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.269 8.203 7.677 1.00 0.00 H new ATOM 638 N PRO A 45 2.787 3.914 0.827 1.00 0.00 N ATOM 639 CA PRO A 45 3.574 3.292 -0.241 1.00 0.00 C ATOM 640 C PRO A 45 4.607 2.307 0.297 1.00 0.00 C ATOM 641 O PRO A 45 4.781 1.218 -0.248 1.00 0.00 O ATOM 642 CB PRO A 45 4.267 4.481 -0.911 1.00 0.00 C ATOM 643 CG PRO A 45 4.338 5.524 0.150 1.00 0.00 C ATOM 644 CD PRO A 45 3.106 5.342 0.993 1.00 0.00 C ATOM 0 HA PRO A 45 2.951 2.708 -0.918 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.261 4.211 -1.268 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.703 4.833 -1.775 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.241 5.410 0.749 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.369 6.523 -0.286 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.293 5.593 2.037 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.289 5.978 0.653 1.00 0.00 H new ATOM 652 N GLU A 46 5.288 2.699 1.369 1.00 0.00 N ATOM 653 CA GLU A 46 6.304 1.849 1.980 1.00 0.00 C ATOM 654 C GLU A 46 5.714 0.501 2.384 1.00 0.00 C ATOM 655 O GLU A 46 6.369 -0.535 2.269 1.00 0.00 O ATOM 656 CB GLU A 46 6.910 2.540 3.203 1.00 0.00 C ATOM 657 CG GLU A 46 5.903 2.819 4.306 1.00 0.00 C ATOM 658 CD GLU A 46 6.564 3.178 5.623 1.00 0.00 C ATOM 659 OE1 GLU A 46 7.657 2.644 5.904 1.00 0.00 O ATOM 660 OE2 GLU A 46 5.987 3.995 6.372 1.00 0.00 O ATOM 0 H GLU A 46 5.155 3.598 1.832 1.00 0.00 H new ATOM 0 HA GLU A 46 7.088 1.677 1.243 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.710 1.917 3.602 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.364 3.480 2.891 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.249 3.635 3.998 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.273 1.941 4.448 1.00 0.00 H new ATOM 667 N VAL A 47 4.473 0.523 2.858 1.00 0.00 N ATOM 668 CA VAL A 47 3.794 -0.697 3.279 1.00 0.00 C ATOM 669 C VAL A 47 3.744 -1.717 2.147 1.00 0.00 C ATOM 670 O VAL A 47 4.182 -2.857 2.305 1.00 0.00 O ATOM 671 CB VAL A 47 2.358 -0.405 3.755 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.649 -1.695 4.136 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.373 0.570 4.923 1.00 0.00 C ATOM 0 H VAL A 47 3.917 1.372 2.960 1.00 0.00 H new ATOM 0 HA VAL A 47 4.368 -1.108 4.110 1.00 0.00 H new ATOM 0 HB VAL A 47 1.808 0.055 2.934 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.636 -1.469 4.470 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.607 -2.356 3.271 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.195 -2.186 4.941 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.351 0.765 5.247 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.939 0.140 5.749 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.840 1.504 4.611 1.00 0.00 H new ATOM 683 N HIS A 48 3.209 -1.299 1.004 1.00 0.00 N ATOM 684 CA HIS A 48 3.103 -2.177 -0.156 1.00 0.00 C ATOM 685 C HIS A 48 4.262 -1.944 -1.121 1.00 0.00 C ATOM 686 O HIS A 48 4.093 -2.011 -2.337 1.00 0.00 O ATOM 687 CB HIS A 48 1.773 -1.949 -0.874 1.00 0.00 C ATOM 688 CG HIS A 48 1.668 -0.606 -1.529 1.00 0.00 C ATOM 689 ND1 HIS A 48 2.126 -0.165 -2.724 1.00 0.00 N flip ATOM 690 CD2 HIS A 48 1.029 0.468 -0.945 1.00 0.00 C flip ATOM 691 CE1 HIS A 48 1.759 1.153 -2.840 1.00 0.00 C flip ATOM 692 NE2 HIS A 48 1.098 1.511 -1.754 1.00 0.00 N flip ATOM 0 H HIS A 48 2.842 -0.359 0.856 1.00 0.00 H new ATOM 0 HA HIS A 48 3.146 -3.208 0.194 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.640 -2.724 -1.629 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.959 -2.059 -0.157 1.00 0.00 H new ATOM 0 HD1 HIS A 48 2.647 -0.710 -3.411 1.00 0.00 H new ATOM 0 HD2 HIS A 48 0.548 0.458 0.022 1.00 0.00 H new ATOM 0 HE1 HIS A 48 1.976 1.793 -3.682 1.00 0.00 H new ATOM 700 N GLY A 49 5.440 -1.668 -0.568 1.00 0.00 N ATOM 701 CA GLY A 49 6.609 -1.428 -1.394 1.00 0.00 C ATOM 702 C GLY A 49 6.260 -0.775 -2.716 1.00 0.00 C ATOM 703 O GLY A 49 6.425 -1.377 -3.778 1.00 0.00 O ATOM 0 H GLY A 49 5.605 -1.606 0.437 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.309 -0.792 -0.852 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.117 -2.374 -1.582 1.00 0.00 H new ATOM 707 N CYS A 50 5.775 0.461 -2.654 1.00 0.00 N ATOM 708 CA CYS A 50 5.400 1.197 -3.855 1.00 0.00 C ATOM 709 C CYS A 50 6.439 1.006 -4.957 1.00 0.00 C ATOM 710 O CYS A 50 7.592 0.671 -4.687 1.00 0.00 O ATOM 711 CB CYS A 50 5.244 2.686 -3.539 1.00 0.00 C ATOM 712 SG CYS A 50 4.263 3.608 -4.766 1.00 0.00 S ATOM 0 H CYS A 50 5.633 0.974 -1.784 1.00 0.00 H new ATOM 0 HA CYS A 50 4.446 0.805 -4.207 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.775 2.792 -2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.234 3.137 -3.468 1.00 0.00 H new ATOM 0 HG CYS A 50 3.058 3.786 -4.313 1.00 0.00 H new