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 178:sc= 0.416 USER MOD Set 1.2: A 34 CYS SG : rot 89:sc= -0.569 USER MOD Set 1.3: A 36 THR OG1 : rot 99:sc= 2 USER MOD Set 1.4: A 48 HIS : no HE2:sc= -9.91! C(o=-7.9!,f=-11!) USER MOD Set 1.5: A 50 CYS SG : rot 114:sc= 0.155 USER MOD Set 2.1: A 18 CYS SG : rot 148:sc= -0.255 USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= -1.17 USER MOD Set 2.3: A 39 CYS SG : rot -137:sc= 0.903 USER MOD Set 2.4: A 42 HIS : no HD1:sc= -5.97! C(o=-6.5!,f=-12!) USER MOD Single : A 19 THR OG1 : rot 96:sc= 1.14 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 30:sc= 0.116 USER MOD ----------------------------------------------------------------- ATOM 205 N ARG A 17 -11.063 -3.560 -4.141 1.00 0.00 N ATOM 206 CA ARG A 17 -10.544 -4.322 -3.011 1.00 0.00 C ATOM 207 C ARG A 17 -9.058 -4.047 -2.807 1.00 0.00 C ATOM 208 O ARG A 17 -8.290 -3.975 -3.767 1.00 0.00 O ATOM 209 CB ARG A 17 -10.771 -5.819 -3.231 1.00 0.00 C ATOM 210 CG ARG A 17 -12.238 -6.204 -3.336 1.00 0.00 C ATOM 211 CD ARG A 17 -12.433 -7.704 -3.178 1.00 0.00 C ATOM 212 NE ARG A 17 -12.421 -8.395 -4.465 1.00 0.00 N ATOM 213 CZ ARG A 17 -12.083 -9.671 -4.610 1.00 0.00 C ATOM 214 NH1 ARG A 17 -11.731 -10.392 -3.554 1.00 0.00 N ATOM 215 NH2 ARG A 17 -12.097 -10.230 -5.814 1.00 0.00 N ATOM 0 HA ARG A 17 -11.080 -4.008 -2.116 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.258 -6.126 -4.142 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.317 -6.371 -2.408 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.809 -5.679 -2.570 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.631 -5.885 -4.301 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.645 -8.107 -2.542 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.379 -7.895 -2.672 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.687 -7.869 -5.297 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.719 -9.967 -2.627 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.472 -11.372 -3.669 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.368 -9.679 -6.629 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -11.837 -11.210 -5.924 1.00 0.00 H new ATOM 229 N CYS A 18 -8.657 -3.892 -1.549 1.00 0.00 N ATOM 230 CA CYS A 18 -7.263 -3.623 -1.217 1.00 0.00 C ATOM 231 C CYS A 18 -6.330 -4.538 -2.006 1.00 0.00 C ATOM 232 O CYS A 18 -6.664 -5.688 -2.291 1.00 0.00 O ATOM 233 CB CYS A 18 -7.029 -3.810 0.283 1.00 0.00 C ATOM 234 SG CYS A 18 -5.421 -3.187 0.868 1.00 0.00 S ATOM 0 H CYS A 18 -9.279 -3.948 -0.742 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.044 -2.590 -1.486 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.824 -3.303 0.830 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.104 -4.871 0.522 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.541 -2.754 2.088 1.00 0.00 H new ATOM 239 N THR A 19 -5.158 -4.017 -2.357 1.00 0.00 N ATOM 240 CA THR A 19 -4.177 -4.785 -3.113 1.00 0.00 C ATOM 241 C THR A 19 -3.198 -5.493 -2.184 1.00 0.00 C ATOM 242 O THR A 19 -2.275 -6.171 -2.637 1.00 0.00 O ATOM 243 CB THR A 19 -3.387 -3.886 -4.083 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.273 -2.964 -4.728 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.667 -4.722 -5.131 1.00 0.00 C ATOM 0 H THR A 19 -4.866 -3.067 -2.130 1.00 0.00 H new ATOM 0 HA THR A 19 -4.731 -5.528 -3.686 1.00 0.00 H new ATOM 0 HB THR A 19 -2.644 -3.334 -3.508 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.268 -2.112 -4.243 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.116 -4.066 -5.805 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.972 -5.403 -4.639 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.396 -5.297 -5.701 1.00 0.00 H new ATOM 253 N VAL A 20 -3.405 -5.334 -0.880 1.00 0.00 N ATOM 254 CA VAL A 20 -2.542 -5.960 0.113 1.00 0.00 C ATOM 255 C VAL A 20 -3.275 -7.070 0.857 1.00 0.00 C ATOM 256 O VAL A 20 -2.755 -8.175 1.017 1.00 0.00 O ATOM 257 CB VAL A 20 -2.022 -4.930 1.134 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.327 -5.630 2.292 1.00 0.00 C ATOM 259 CG2 VAL A 20 -1.085 -3.939 0.460 1.00 0.00 C ATOM 0 H VAL A 20 -4.164 -4.776 -0.488 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.696 -6.385 -0.427 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.873 -4.378 1.533 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.966 -4.887 3.003 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.031 -6.296 2.790 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.485 -6.209 1.914 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.727 -3.219 1.196 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.237 -4.473 0.033 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.619 -3.414 -0.332 1.00 0.00 H new ATOM 269 N CYS A 21 -4.488 -6.771 1.310 1.00 0.00 N ATOM 270 CA CYS A 21 -5.295 -7.743 2.037 1.00 0.00 C ATOM 271 C CYS A 21 -6.690 -7.855 1.429 1.00 0.00 C ATOM 272 O CYS A 21 -7.523 -8.631 1.900 1.00 0.00 O ATOM 273 CB CYS A 21 -5.400 -7.349 3.512 1.00 0.00 C ATOM 274 SG CYS A 21 -6.291 -5.787 3.803 1.00 0.00 S ATOM 0 H CYS A 21 -4.934 -5.862 1.186 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.805 -8.714 1.961 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.903 -8.149 4.056 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.396 -7.265 3.927 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.329 -5.540 5.079 1.00 0.00 H new ATOM 279 N ARG A 22 -6.938 -7.076 0.382 1.00 0.00 N ATOM 280 CA ARG A 22 -8.231 -7.087 -0.290 1.00 0.00 C ATOM 281 C ARG A 22 -9.370 -7.003 0.722 1.00 0.00 C ATOM 282 O ARG A 22 -10.264 -7.850 0.740 1.00 0.00 O ATOM 283 CB ARG A 22 -8.380 -8.353 -1.137 1.00 0.00 C ATOM 284 CG ARG A 22 -7.104 -8.756 -1.858 1.00 0.00 C ATOM 285 CD ARG A 22 -6.207 -9.604 -0.971 1.00 0.00 C ATOM 286 NE ARG A 22 -5.369 -10.513 -1.750 1.00 0.00 N ATOM 287 CZ ARG A 22 -5.769 -11.710 -2.162 1.00 0.00 C ATOM 288 NH1 ARG A 22 -6.989 -12.141 -1.872 1.00 0.00 N ATOM 289 NH2 ARG A 22 -4.949 -12.479 -2.867 1.00 0.00 N ATOM 0 H ARG A 22 -6.260 -6.429 -0.020 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.281 -6.215 -0.941 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.700 -9.174 -0.495 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.169 -8.197 -1.872 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.355 -9.312 -2.761 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.565 -7.862 -2.174 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.573 -8.953 -0.368 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.821 -10.180 -0.279 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.425 -10.211 -1.990 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.623 -11.552 -1.331 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.294 -13.061 -2.190 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.010 -12.151 -3.093 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.258 -13.398 -3.183 1.00 0.00 H new ATOM 303 N LYS A 23 -9.332 -5.976 1.564 1.00 0.00 N ATOM 304 CA LYS A 23 -10.360 -5.779 2.579 1.00 0.00 C ATOM 305 C LYS A 23 -11.556 -5.028 2.004 1.00 0.00 C ATOM 306 O LYS A 23 -12.314 -4.393 2.738 1.00 0.00 O ATOM 307 CB LYS A 23 -9.787 -5.011 3.773 1.00 0.00 C ATOM 308 CG LYS A 23 -9.497 -3.551 3.473 1.00 0.00 C ATOM 309 CD LYS A 23 -10.696 -2.670 3.784 1.00 0.00 C ATOM 310 CE LYS A 23 -10.268 -1.335 4.375 1.00 0.00 C ATOM 311 NZ LYS A 23 -10.148 -1.398 5.858 1.00 0.00 N ATOM 0 H LYS A 23 -8.599 -5.266 1.563 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.697 -6.760 2.914 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.490 -5.070 4.604 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.867 -5.496 4.099 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.640 -3.221 4.060 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.226 -3.441 2.423 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.269 -2.499 2.873 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.355 -3.184 4.483 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.311 -1.038 3.946 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.992 -0.568 4.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.855 -0.469 6.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.067 -1.657 6.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.438 -2.112 6.119 1.00 0.00 H new ATOM 325 N ARG A 24 -11.719 -5.104 0.687 1.00 0.00 N ATOM 326 CA ARG A 24 -12.823 -4.431 0.014 1.00 0.00 C ATOM 327 C ARG A 24 -12.938 -2.980 0.475 1.00 0.00 C ATOM 328 O ARG A 24 -13.998 -2.541 0.919 1.00 0.00 O ATOM 329 CB ARG A 24 -14.137 -5.167 0.282 1.00 0.00 C ATOM 330 CG ARG A 24 -14.056 -6.665 0.041 1.00 0.00 C ATOM 331 CD ARG A 24 -13.671 -7.414 1.307 1.00 0.00 C ATOM 332 NE ARG A 24 -13.957 -8.843 1.207 1.00 0.00 N ATOM 333 CZ ARG A 24 -13.613 -9.728 2.135 1.00 0.00 C ATOM 334 NH1 ARG A 24 -12.975 -9.333 3.228 1.00 0.00 N ATOM 335 NH2 ARG A 24 -13.907 -11.012 1.972 1.00 0.00 N ATOM 0 H ARG A 24 -11.101 -5.625 0.065 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.621 -4.440 -1.057 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.439 -4.989 1.314 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.915 -4.747 -0.355 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.018 -7.029 -0.320 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.324 -6.870 -0.741 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.609 -7.270 1.504 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.212 -6.995 2.155 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.448 -9.179 0.379 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.747 -8.347 3.357 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.712 -10.015 3.939 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.398 -11.320 1.133 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.642 -11.691 2.686 1.00 0.00 H new ATOM 349 N VAL A 25 -11.838 -2.242 0.366 1.00 0.00 N ATOM 350 CA VAL A 25 -11.814 -0.841 0.771 1.00 0.00 C ATOM 351 C VAL A 25 -12.980 -0.073 0.158 1.00 0.00 C ATOM 352 O VAL A 25 -13.411 0.949 0.690 1.00 0.00 O ATOM 353 CB VAL A 25 -10.494 -0.161 0.362 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.329 -0.740 1.151 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.260 -0.308 -1.134 1.00 0.00 C ATOM 0 H VAL A 25 -10.952 -2.591 0.001 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.901 -0.823 1.857 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.566 0.902 0.593 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.405 -0.248 0.849 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.495 -0.578 2.216 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.252 -1.809 0.954 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.323 0.178 -1.405 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.208 -1.366 -1.392 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.081 0.158 -1.678 1.00 0.00 H new ATOM 412 N PHE A 30 -8.283 3.877 -0.761 1.00 0.00 N ATOM 413 CA PHE A 30 -7.091 4.715 -0.833 1.00 0.00 C ATOM 414 C PHE A 30 -6.231 4.334 -2.034 1.00 0.00 C ATOM 415 O PHE A 30 -5.266 3.581 -1.906 1.00 0.00 O ATOM 416 CB PHE A 30 -6.274 4.588 0.454 1.00 0.00 C ATOM 417 CG PHE A 30 -7.054 4.919 1.694 1.00 0.00 C ATOM 418 CD1 PHE A 30 -7.440 6.224 1.958 1.00 0.00 C ATOM 419 CD2 PHE A 30 -7.402 3.927 2.596 1.00 0.00 C ATOM 420 CE1 PHE A 30 -8.158 6.533 3.098 1.00 0.00 C ATOM 421 CE2 PHE A 30 -8.120 4.229 3.738 1.00 0.00 C ATOM 422 CZ PHE A 30 -8.498 5.534 3.989 1.00 0.00 C ATOM 0 HA PHE A 30 -7.411 5.750 -0.951 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.894 3.570 0.535 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.408 5.247 0.392 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.177 7.009 1.264 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.109 2.905 2.405 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.453 7.554 3.292 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.385 3.446 4.433 1.00 0.00 H new ATOM 0 HZ PHE A 30 -9.059 5.773 4.881 1.00 0.00 H new ATOM 432 N MET A 31 -6.589 4.859 -3.201 1.00 0.00 N ATOM 433 CA MET A 31 -5.849 4.575 -4.426 1.00 0.00 C ATOM 434 C MET A 31 -4.475 5.237 -4.397 1.00 0.00 C ATOM 435 O MET A 31 -4.365 6.459 -4.301 1.00 0.00 O ATOM 436 CB MET A 31 -6.636 5.059 -5.646 1.00 0.00 C ATOM 437 CG MET A 31 -6.102 4.523 -6.964 1.00 0.00 C ATOM 438 SD MET A 31 -7.252 4.771 -8.331 1.00 0.00 S ATOM 439 CE MET A 31 -7.228 3.150 -9.092 1.00 0.00 C ATOM 0 H MET A 31 -7.386 5.483 -3.325 1.00 0.00 H new ATOM 0 HA MET A 31 -5.711 3.496 -4.496 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.679 4.761 -5.537 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.617 6.149 -5.672 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.157 5.014 -7.196 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.891 3.459 -6.860 1.00 0.00 H new ATOM 0 HE1 MET A 31 -7.893 3.144 -9.956 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.214 2.914 -9.413 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.563 2.404 -8.371 1.00 0.00 H new ATOM 449 N CYS A 32 -3.429 4.421 -4.481 1.00 0.00 N ATOM 450 CA CYS A 32 -2.062 4.927 -4.463 1.00 0.00 C ATOM 451 C CYS A 32 -1.696 5.552 -5.806 1.00 0.00 C ATOM 452 O CYS A 32 -2.452 5.456 -6.773 1.00 0.00 O ATOM 453 CB CYS A 32 -1.083 3.799 -4.130 1.00 0.00 C ATOM 454 SG CYS A 32 0.519 4.372 -3.480 1.00 0.00 S ATOM 0 H CYS A 32 -3.502 3.407 -4.562 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.996 5.696 -3.694 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.544 3.137 -3.397 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.908 3.208 -5.029 1.00 0.00 H new ATOM 0 HG CYS A 32 1.264 3.345 -3.195 1.00 0.00 H new ATOM 459 N ARG A 33 -0.532 6.191 -5.857 1.00 0.00 N ATOM 460 CA ARG A 33 -0.066 6.833 -7.081 1.00 0.00 C ATOM 461 C ARG A 33 0.319 5.793 -8.128 1.00 0.00 C ATOM 462 O ARG A 33 -0.046 5.910 -9.298 1.00 0.00 O ATOM 463 CB ARG A 33 1.130 7.739 -6.783 1.00 0.00 C ATOM 464 CG ARG A 33 2.313 7.005 -6.172 1.00 0.00 C ATOM 465 CD ARG A 33 3.525 7.914 -6.041 1.00 0.00 C ATOM 466 NE ARG A 33 4.779 7.173 -6.152 1.00 0.00 N ATOM 467 CZ ARG A 33 5.952 7.746 -6.394 1.00 0.00 C ATOM 468 NH1 ARG A 33 6.032 9.060 -6.549 1.00 0.00 N ATOM 469 NH2 ARG A 33 7.049 7.004 -6.481 1.00 0.00 N ATOM 0 H ARG A 33 0.106 6.278 -5.066 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.882 7.438 -7.478 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.450 8.220 -7.707 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.815 8.531 -6.104 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.037 6.621 -5.190 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.567 6.144 -6.790 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.488 8.682 -6.814 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.491 8.427 -5.080 1.00 0.00 H new ATOM 0 HE ARG A 33 4.752 6.160 -6.037 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.191 9.634 -6.482 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.934 9.498 -6.735 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.991 5.993 -6.362 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.950 7.445 -6.667 1.00 0.00 H new ATOM 483 N CYS A 34 1.058 4.775 -7.700 1.00 0.00 N ATOM 484 CA CYS A 34 1.493 3.713 -8.599 1.00 0.00 C ATOM 485 C CYS A 34 0.350 3.265 -9.505 1.00 0.00 C ATOM 486 O CYS A 34 0.569 2.874 -10.651 1.00 0.00 O ATOM 487 CB CYS A 34 2.022 2.522 -7.798 1.00 0.00 C ATOM 488 SG CYS A 34 0.988 2.071 -6.367 1.00 0.00 S ATOM 0 H CYS A 34 1.368 4.663 -6.735 1.00 0.00 H new ATOM 0 HA CYS A 34 2.295 4.106 -9.224 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.104 1.660 -8.460 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.028 2.751 -7.448 1.00 0.00 H new ATOM 0 HG CYS A 34 0.084 1.213 -6.738 1.00 0.00 H new ATOM 493 N GLY A 35 -0.871 3.324 -8.981 1.00 0.00 N ATOM 494 CA GLY A 35 -2.030 2.921 -9.756 1.00 0.00 C ATOM 495 C GLY A 35 -2.743 1.727 -9.153 1.00 0.00 C ATOM 496 O GLY A 35 -3.318 0.909 -9.872 1.00 0.00 O ATOM 0 H GLY A 35 -1.078 3.643 -8.035 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.725 3.758 -9.827 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.718 2.679 -10.772 1.00 0.00 H new ATOM 500 N THR A 36 -2.706 1.624 -7.828 1.00 0.00 N ATOM 501 CA THR A 36 -3.351 0.520 -7.129 1.00 0.00 C ATOM 502 C THR A 36 -4.236 1.028 -5.996 1.00 0.00 C ATOM 503 O THR A 36 -4.227 2.217 -5.672 1.00 0.00 O ATOM 504 CB THR A 36 -2.314 -0.463 -6.553 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.177 0.256 -6.063 1.00 0.00 O ATOM 506 CG2 THR A 36 -1.871 -1.463 -7.610 1.00 0.00 C ATOM 0 H THR A 36 -2.236 2.292 -7.218 1.00 0.00 H new ATOM 0 HA THR A 36 -3.967 -0.001 -7.862 1.00 0.00 H new ATOM 0 HB THR A 36 -2.780 -1.008 -5.732 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.248 0.358 -5.091 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.139 -2.147 -7.180 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.734 -2.029 -7.960 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.422 -0.931 -8.449 1.00 0.00 H new ATOM 514 N THR A 37 -5.001 0.121 -5.396 1.00 0.00 N ATOM 515 CA THR A 37 -5.892 0.478 -4.299 1.00 0.00 C ATOM 516 C THR A 37 -5.519 -0.266 -3.023 1.00 0.00 C ATOM 517 O THR A 37 -5.349 -1.486 -3.030 1.00 0.00 O ATOM 518 CB THR A 37 -7.361 0.173 -4.647 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.667 0.668 -5.956 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.300 0.801 -3.629 1.00 0.00 C ATOM 0 H THR A 37 -5.021 -0.866 -5.652 1.00 0.00 H new ATOM 0 HA THR A 37 -5.780 1.550 -4.137 1.00 0.00 H new ATOM 0 HB THR A 37 -7.500 -0.908 -4.626 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.602 0.469 -6.171 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.332 0.572 -3.896 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.084 0.400 -2.639 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.159 1.882 -3.622 1.00 0.00 H new ATOM 528 N PHE A 38 -5.392 0.474 -1.927 1.00 0.00 N ATOM 529 CA PHE A 38 -5.038 -0.117 -0.641 1.00 0.00 C ATOM 530 C PHE A 38 -5.983 0.363 0.456 1.00 0.00 C ATOM 531 O PHE A 38 -6.862 1.192 0.217 1.00 0.00 O ATOM 532 CB PHE A 38 -3.594 0.233 -0.275 1.00 0.00 C ATOM 533 CG PHE A 38 -2.604 -0.110 -1.351 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.178 -1.417 -1.528 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.099 0.874 -2.186 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.266 -1.735 -2.516 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.187 0.562 -3.177 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.771 -0.745 -3.343 1.00 0.00 C ATOM 0 H PHE A 38 -5.529 1.484 -1.903 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.131 -1.199 -0.729 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.530 1.300 -0.060 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.321 -0.293 0.640 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.563 -2.196 -0.886 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.422 1.897 -2.061 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -0.940 -2.757 -2.642 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.800 1.339 -3.820 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.060 -0.992 -4.118 1.00 0.00 H new ATOM 548 N CYS A 39 -5.796 -0.163 1.662 1.00 0.00 N ATOM 549 CA CYS A 39 -6.631 0.209 2.798 1.00 0.00 C ATOM 550 C CYS A 39 -5.952 1.283 3.643 1.00 0.00 C ATOM 551 O CYS A 39 -4.795 1.631 3.411 1.00 0.00 O ATOM 552 CB CYS A 39 -6.933 -1.019 3.660 1.00 0.00 C ATOM 553 SG CYS A 39 -5.453 -1.949 4.173 1.00 0.00 S ATOM 0 H CYS A 39 -5.073 -0.849 1.878 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.567 0.613 2.412 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.475 -0.700 4.550 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.594 -1.685 3.106 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.677 -3.224 4.049 1.00 0.00 H new ATOM 558 N GLY A 40 -6.681 1.804 4.625 1.00 0.00 N ATOM 559 CA GLY A 40 -6.134 2.833 5.490 1.00 0.00 C ATOM 560 C GLY A 40 -4.845 2.400 6.161 1.00 0.00 C ATOM 561 O GLY A 40 -4.009 3.233 6.509 1.00 0.00 O ATOM 0 H GLY A 40 -7.641 1.532 4.837 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.951 3.735 4.906 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.869 3.091 6.253 1.00 0.00 H new ATOM 565 N SER A 41 -4.685 1.093 6.346 1.00 0.00 N ATOM 566 CA SER A 41 -3.492 0.552 6.985 1.00 0.00 C ATOM 567 C SER A 41 -2.390 0.307 5.959 1.00 0.00 C ATOM 568 O SER A 41 -1.202 0.385 6.276 1.00 0.00 O ATOM 569 CB SER A 41 -3.825 -0.752 7.713 1.00 0.00 C ATOM 570 OG SER A 41 -2.691 -1.259 8.395 1.00 0.00 O ATOM 0 H SER A 41 -5.367 0.390 6.062 1.00 0.00 H new ATOM 0 HA SER A 41 -3.134 1.284 7.709 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.633 -0.579 8.423 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.183 -1.491 6.996 1.00 0.00 H new ATOM 0 HG SER A 41 -2.930 -2.092 8.853 1.00 0.00 H new ATOM 576 N HIS A 42 -2.791 0.012 4.727 1.00 0.00 N ATOM 577 CA HIS A 42 -1.838 -0.244 3.653 1.00 0.00 C ATOM 578 C HIS A 42 -1.914 0.846 2.589 1.00 0.00 C ATOM 579 O HIS A 42 -1.518 0.636 1.442 1.00 0.00 O ATOM 580 CB HIS A 42 -2.106 -1.610 3.020 1.00 0.00 C ATOM 581 CG HIS A 42 -2.182 -2.727 4.015 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.907 -3.880 3.798 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.619 -2.863 5.238 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.787 -4.676 4.845 1.00 0.00 C ATOM 585 NE2 HIS A 42 -2.010 -4.083 5.733 1.00 0.00 N ATOM 0 H HIS A 42 -3.770 -0.056 4.447 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.836 -0.241 4.081 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.042 -1.566 2.463 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.317 -1.829 2.300 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.981 -2.146 5.733 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.246 -5.647 4.956 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.744 -4.468 6.639 1.00 0.00 H new ATOM 593 N ARG A 43 -2.424 2.010 2.976 1.00 0.00 N ATOM 594 CA ARG A 43 -2.553 3.133 2.055 1.00 0.00 C ATOM 595 C ARG A 43 -1.186 3.726 1.726 1.00 0.00 C ATOM 596 O ARG A 43 -0.963 4.220 0.620 1.00 0.00 O ATOM 597 CB ARG A 43 -3.458 4.211 2.655 1.00 0.00 C ATOM 598 CG ARG A 43 -2.800 5.006 3.771 1.00 0.00 C ATOM 599 CD ARG A 43 -3.738 6.066 4.327 1.00 0.00 C ATOM 600 NE ARG A 43 -3.270 6.593 5.607 1.00 0.00 N ATOM 601 CZ ARG A 43 -4.072 7.143 6.512 1.00 0.00 C ATOM 602 NH1 ARG A 43 -5.374 7.237 6.279 1.00 0.00 N ATOM 603 NH2 ARG A 43 -3.572 7.600 7.653 1.00 0.00 N ATOM 0 H ARG A 43 -2.755 2.200 3.922 1.00 0.00 H new ATOM 0 HA ARG A 43 -3.001 2.764 1.132 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.766 4.896 1.865 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.363 3.741 3.040 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.497 4.330 4.571 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.894 5.481 3.395 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.829 6.882 3.610 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.733 5.640 4.452 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.274 6.535 5.817 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.762 6.887 5.403 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.988 7.660 6.976 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.571 7.529 7.836 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.189 8.022 8.347 1.00 0.00 H new ATOM 617 N TYR A 44 -0.277 3.674 2.692 1.00 0.00 N ATOM 618 CA TYR A 44 1.067 4.208 2.506 1.00 0.00 C ATOM 619 C TYR A 44 1.833 3.404 1.460 1.00 0.00 C ATOM 620 O TYR A 44 1.619 2.204 1.282 1.00 0.00 O ATOM 621 CB TYR A 44 1.830 4.199 3.832 1.00 0.00 C ATOM 622 CG TYR A 44 1.245 5.125 4.874 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.564 6.476 4.889 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.370 4.647 5.843 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.032 7.325 5.840 1.00 0.00 C ATOM 626 CE2 TYR A 44 -0.168 5.489 6.796 1.00 0.00 C ATOM 627 CZ TYR A 44 0.166 6.827 6.791 1.00 0.00 C ATOM 628 OH TYR A 44 -0.367 7.670 7.739 1.00 0.00 O ATOM 0 H TYR A 44 -0.446 3.268 3.612 1.00 0.00 H new ATOM 0 HA TYR A 44 0.977 5.235 2.153 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.843 3.183 4.227 1.00 0.00 H new ATOM 0 HB3 TYR A 44 2.866 4.482 3.647 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.240 6.870 4.144 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.107 3.600 5.850 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.293 8.373 5.839 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.847 5.102 7.541 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.449 8.572 7.366 1.00 0.00 H new ATOM 638 N PRO A 45 2.749 4.079 0.750 1.00 0.00 N ATOM 639 CA PRO A 45 3.567 3.449 -0.290 1.00 0.00 C ATOM 640 C PRO A 45 4.590 2.476 0.287 1.00 0.00 C ATOM 641 O PRO A 45 4.779 1.378 -0.236 1.00 0.00 O ATOM 642 CB PRO A 45 4.273 4.634 -0.954 1.00 0.00 C ATOM 643 CG PRO A 45 4.310 5.689 0.097 1.00 0.00 C ATOM 644 CD PRO A 45 3.057 5.511 0.908 1.00 0.00 C ATOM 0 HA PRO A 45 2.965 2.855 -0.977 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.278 4.364 -1.280 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.732 4.973 -1.837 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.197 5.586 0.722 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.348 6.683 -0.349 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.214 5.775 1.954 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.247 6.140 0.539 1.00 0.00 H new ATOM 652 N GLU A 46 5.246 2.886 1.368 1.00 0.00 N ATOM 653 CA GLU A 46 6.249 2.049 2.015 1.00 0.00 C ATOM 654 C GLU A 46 5.644 0.720 2.461 1.00 0.00 C ATOM 655 O GLU A 46 6.274 -0.331 2.344 1.00 0.00 O ATOM 656 CB GLU A 46 6.853 2.776 3.218 1.00 0.00 C ATOM 657 CG GLU A 46 5.880 2.956 4.372 1.00 0.00 C ATOM 658 CD GLU A 46 6.534 3.564 5.597 1.00 0.00 C ATOM 659 OE1 GLU A 46 6.837 4.775 5.569 1.00 0.00 O ATOM 660 OE2 GLU A 46 6.743 2.828 6.584 1.00 0.00 O ATOM 0 H GLU A 46 5.101 3.792 1.814 1.00 0.00 H new ATOM 0 HA GLU A 46 7.037 1.845 1.290 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.722 2.219 3.570 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.210 3.755 2.899 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.056 3.593 4.051 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.452 1.989 4.636 1.00 0.00 H new ATOM 667 N VAL A 47 4.419 0.776 2.972 1.00 0.00 N ATOM 668 CA VAL A 47 3.728 -0.421 3.435 1.00 0.00 C ATOM 669 C VAL A 47 3.622 -1.459 2.323 1.00 0.00 C ATOM 670 O VAL A 47 3.953 -2.629 2.518 1.00 0.00 O ATOM 671 CB VAL A 47 2.314 -0.090 3.950 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.557 -1.365 4.288 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.390 0.831 5.158 1.00 0.00 C ATOM 0 H VAL A 47 3.884 1.638 3.076 1.00 0.00 H new ATOM 0 HA VAL A 47 4.318 -0.830 4.255 1.00 0.00 H new ATOM 0 HB VAL A 47 1.770 0.428 3.160 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.561 -1.111 4.650 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.472 -1.985 3.396 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.095 -1.914 5.061 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.383 1.055 5.509 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.951 0.342 5.954 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.891 1.758 4.878 1.00 0.00 H new ATOM 683 N HIS A 48 3.158 -1.022 1.156 1.00 0.00 N ATOM 684 CA HIS A 48 3.009 -1.914 0.011 1.00 0.00 C ATOM 685 C HIS A 48 4.164 -1.735 -0.970 1.00 0.00 C ATOM 686 O HIS A 48 3.982 -1.837 -2.183 1.00 0.00 O ATOM 687 CB HIS A 48 1.679 -1.653 -0.695 1.00 0.00 C ATOM 688 CG HIS A 48 1.568 -0.276 -1.274 1.00 0.00 C ATOM 689 ND1 HIS A 48 0.835 0.732 -0.683 1.00 0.00 N ATOM 690 CD2 HIS A 48 2.104 0.259 -2.396 1.00 0.00 C ATOM 691 CE1 HIS A 48 0.923 1.826 -1.418 1.00 0.00 C ATOM 692 NE2 HIS A 48 1.688 1.566 -2.463 1.00 0.00 N ATOM 0 H HIS A 48 2.879 -0.057 0.979 1.00 0.00 H new ATOM 0 HA HIS A 48 3.022 -2.941 0.376 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.551 -2.385 -1.492 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.865 -1.807 0.013 1.00 0.00 H new ATOM 0 HD1 HIS A 48 0.307 0.646 0.186 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.740 -0.248 -3.106 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.450 2.772 -1.201 1.00 0.00 H new ATOM 700 N GLY A 49 5.352 -1.466 -0.437 1.00 0.00 N ATOM 701 CA GLY A 49 6.517 -1.276 -1.280 1.00 0.00 C ATOM 702 C GLY A 49 6.176 -0.618 -2.602 1.00 0.00 C ATOM 703 O GLY A 49 6.183 -1.268 -3.648 1.00 0.00 O ATOM 0 H GLY A 49 5.528 -1.376 0.564 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.248 -0.664 -0.751 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.986 -2.242 -1.469 1.00 0.00 H new ATOM 707 N CYS A 50 5.874 0.675 -2.557 1.00 0.00 N ATOM 708 CA CYS A 50 5.526 1.422 -3.760 1.00 0.00 C ATOM 709 C CYS A 50 6.697 1.455 -4.738 1.00 0.00 C ATOM 710 O CYS A 50 7.829 1.757 -4.359 1.00 0.00 O ATOM 711 CB CYS A 50 5.110 2.849 -3.397 1.00 0.00 C ATOM 712 SG CYS A 50 4.159 3.699 -4.698 1.00 0.00 S ATOM 0 H CYS A 50 5.863 1.228 -1.700 1.00 0.00 H new ATOM 0 HA CYS A 50 4.688 0.917 -4.241 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.514 2.821 -2.485 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.004 3.432 -3.176 1.00 0.00 H new ATOM 0 HG CYS A 50 2.947 3.915 -4.279 1.00 0.00 H new