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 138:sc= 0.903 USER MOD Set 1.2: A 34 CYS SG : rot -71:sc= -0.149 USER MOD Set 1.3: A 36 THR OG1 : rot -79:sc= 0.374 USER MOD Set 1.4: A 48 HIS :FLIP no HE2:sc= -9.72! C(o=-12!,f=-8.3!) USER MOD Set 1.5: A 50 CYS SG : rot 104:sc= 0.292 USER MOD Set 2.1: A 18 CYS SG : rot 153:sc= -1.1 USER MOD Set 2.2: A 21 CYS SG : rot -45:sc= -0.928 USER MOD Set 2.3: A 39 CYS SG : rot -136:sc= 0.714 USER MOD Set 2.4: A 42 HIS : no HD1:sc= -7.79! C(o=-9.1!,f=-11!) USER MOD Single : A 19 THR OG1 : rot 69:sc= 0.115 USER MOD Single : A 23 LYS NZ :NH3+ -142:sc= 0 (180deg=-0.624) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0.331 USER MOD ----------------------------------------------------------------- ATOM 205 N ARG A 17 -10.914 -3.603 -3.804 1.00 0.00 N ATOM 206 CA ARG A 17 -10.339 -4.418 -2.740 1.00 0.00 C ATOM 207 C ARG A 17 -8.854 -4.115 -2.565 1.00 0.00 C ATOM 208 O ARG A 17 -8.104 -4.045 -3.539 1.00 0.00 O ATOM 209 CB ARG A 17 -10.535 -5.904 -3.045 1.00 0.00 C ATOM 210 CG ARG A 17 -11.981 -6.286 -3.314 1.00 0.00 C ATOM 211 CD ARG A 17 -12.241 -7.748 -2.990 1.00 0.00 C ATOM 212 NE ARG A 17 -13.669 -8.050 -2.929 1.00 0.00 N ATOM 213 CZ ARG A 17 -14.172 -9.264 -3.122 1.00 0.00 C ATOM 214 NH1 ARG A 17 -13.368 -10.284 -3.387 1.00 0.00 N ATOM 215 NH2 ARG A 17 -15.483 -9.459 -3.049 1.00 0.00 N ATOM 0 HA ARG A 17 -10.854 -4.174 -1.811 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.931 -6.171 -3.912 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.164 -6.491 -2.205 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.642 -5.657 -2.717 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.220 -6.096 -4.360 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.770 -8.376 -3.746 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.777 -7.996 -2.035 1.00 0.00 H new ATOM 0 HE ARG A 17 -14.315 -7.287 -2.727 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.360 -10.138 -3.443 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.757 -11.215 -3.535 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -16.104 -8.676 -2.845 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -15.869 -10.391 -3.197 1.00 0.00 H new ATOM 229 N CYS A 18 -8.435 -3.935 -1.316 1.00 0.00 N ATOM 230 CA CYS A 18 -7.041 -3.638 -1.012 1.00 0.00 C ATOM 231 C CYS A 18 -6.109 -4.619 -1.719 1.00 0.00 C ATOM 232 O CYS A 18 -6.287 -5.834 -1.633 1.00 0.00 O ATOM 233 CB CYS A 18 -6.804 -3.691 0.498 1.00 0.00 C ATOM 234 SG CYS A 18 -5.223 -2.958 1.029 1.00 0.00 S ATOM 0 H CYS A 18 -9.042 -3.990 -0.498 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.823 -2.633 -1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.620 -3.172 1.001 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.838 -4.731 0.824 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.333 -2.526 2.250 1.00 0.00 H new ATOM 239 N THR A 19 -5.114 -4.082 -2.418 1.00 0.00 N ATOM 240 CA THR A 19 -4.155 -4.908 -3.141 1.00 0.00 C ATOM 241 C THR A 19 -3.157 -5.553 -2.186 1.00 0.00 C ATOM 242 O THR A 19 -2.191 -6.185 -2.616 1.00 0.00 O ATOM 243 CB THR A 19 -3.385 -4.086 -4.192 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.304 -3.346 -5.004 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.539 -4.992 -5.073 1.00 0.00 C ATOM 0 H THR A 19 -4.951 -3.078 -2.499 1.00 0.00 H new ATOM 0 HA THR A 19 -4.726 -5.687 -3.647 1.00 0.00 H new ATOM 0 HB THR A 19 -2.725 -3.395 -3.668 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.723 -2.643 -4.465 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.005 -4.389 -5.807 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.821 -5.533 -4.456 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.184 -5.704 -5.588 1.00 0.00 H new ATOM 253 N VAL A 20 -3.396 -5.392 -0.889 1.00 0.00 N ATOM 254 CA VAL A 20 -2.518 -5.961 0.127 1.00 0.00 C ATOM 255 C VAL A 20 -3.247 -7.012 0.956 1.00 0.00 C ATOM 256 O VAL A 20 -2.751 -8.123 1.145 1.00 0.00 O ATOM 257 CB VAL A 20 -1.968 -4.872 1.067 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.279 -5.501 2.268 1.00 0.00 C ATOM 259 CG2 VAL A 20 -1.017 -3.951 0.317 1.00 0.00 C ATOM 0 H VAL A 20 -4.191 -4.872 -0.516 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.686 -6.430 -0.399 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.804 -4.274 1.431 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.897 -4.716 2.921 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.993 -6.114 2.818 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.452 -6.124 1.928 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.638 -3.188 0.997 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.183 -4.532 -0.077 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.547 -3.473 -0.506 1.00 0.00 H new ATOM 269 N CYS A 21 -4.428 -6.655 1.450 1.00 0.00 N ATOM 270 CA CYS A 21 -5.226 -7.567 2.260 1.00 0.00 C ATOM 271 C CYS A 21 -6.617 -7.751 1.660 1.00 0.00 C ATOM 272 O CYS A 21 -7.423 -8.534 2.162 1.00 0.00 O ATOM 273 CB CYS A 21 -5.342 -7.042 3.692 1.00 0.00 C ATOM 274 SG CYS A 21 -6.295 -5.497 3.843 1.00 0.00 S ATOM 0 H CYS A 21 -4.854 -5.740 1.303 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.724 -8.535 2.274 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.810 -7.807 4.311 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.340 -6.879 4.090 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.930 -4.669 2.910 1.00 0.00 H new ATOM 279 N ARG A 22 -6.891 -7.024 0.581 1.00 0.00 N ATOM 280 CA ARG A 22 -8.184 -7.106 -0.087 1.00 0.00 C ATOM 281 C ARG A 22 -9.325 -6.979 0.919 1.00 0.00 C ATOM 282 O ARG A 22 -10.201 -7.841 0.993 1.00 0.00 O ATOM 283 CB ARG A 22 -8.306 -8.427 -0.848 1.00 0.00 C ATOM 284 CG ARG A 22 -7.112 -8.729 -1.738 1.00 0.00 C ATOM 285 CD ARG A 22 -7.311 -8.180 -3.143 1.00 0.00 C ATOM 286 NE ARG A 22 -7.944 -9.155 -4.027 1.00 0.00 N ATOM 287 CZ ARG A 22 -8.155 -8.945 -5.321 1.00 0.00 C ATOM 288 NH1 ARG A 22 -7.785 -7.801 -5.879 1.00 0.00 N ATOM 289 NH2 ARG A 22 -8.738 -9.881 -6.060 1.00 0.00 N ATOM 0 H ARG A 22 -6.235 -6.372 0.151 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.252 -6.279 -0.794 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.429 -9.239 -0.132 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.208 -8.402 -1.460 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.212 -8.296 -1.301 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.956 -9.807 -1.786 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.925 -7.280 -3.097 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.346 -7.887 -3.558 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.240 -10.046 -3.629 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.337 -7.079 -5.314 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.948 -7.642 -6.873 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.024 -10.762 -5.634 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.900 -9.719 -7.054 1.00 0.00 H new ATOM 303 N LYS A 23 -9.308 -5.898 1.691 1.00 0.00 N ATOM 304 CA LYS A 23 -10.340 -5.657 2.693 1.00 0.00 C ATOM 305 C LYS A 23 -11.546 -4.957 2.073 1.00 0.00 C ATOM 306 O LYS A 23 -12.314 -4.291 2.768 1.00 0.00 O ATOM 307 CB LYS A 23 -9.780 -4.812 3.839 1.00 0.00 C ATOM 308 CG LYS A 23 -9.444 -3.386 3.436 1.00 0.00 C ATOM 309 CD LYS A 23 -10.638 -2.462 3.608 1.00 0.00 C ATOM 310 CE LYS A 23 -10.204 -1.057 3.997 1.00 0.00 C ATOM 311 NZ LYS A 23 -11.368 -0.143 4.165 1.00 0.00 N ATOM 0 H LYS A 23 -8.591 -5.174 1.642 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.663 -6.621 3.086 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.507 -4.789 4.651 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.882 -5.292 4.228 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.612 -3.023 4.039 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.116 -3.368 2.397 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.207 -2.424 2.679 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.303 -2.863 4.373 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.636 -1.097 4.927 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.537 -0.658 3.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.125 0.800 3.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.183 -0.519 3.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.610 -0.070 5.174 1.00 0.00 H new ATOM 325 N ARG A 24 -11.707 -5.113 0.763 1.00 0.00 N ATOM 326 CA ARG A 24 -12.819 -4.496 0.051 1.00 0.00 C ATOM 327 C ARG A 24 -12.913 -3.008 0.373 1.00 0.00 C ATOM 328 O ARG A 24 -13.958 -2.519 0.803 1.00 0.00 O ATOM 329 CB ARG A 24 -14.133 -5.191 0.414 1.00 0.00 C ATOM 330 CG ARG A 24 -14.103 -6.697 0.209 1.00 0.00 C ATOM 331 CD ARG A 24 -13.674 -7.423 1.474 1.00 0.00 C ATOM 332 NE ARG A 24 -14.817 -7.813 2.295 1.00 0.00 N ATOM 333 CZ ARG A 24 -14.784 -8.806 3.177 1.00 0.00 C ATOM 334 NH1 ARG A 24 -13.671 -9.506 3.350 1.00 0.00 N ATOM 335 NH2 ARG A 24 -15.865 -9.101 3.887 1.00 0.00 N ATOM 0 H ARG A 24 -11.081 -5.662 0.173 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.639 -4.608 -1.018 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.370 -4.980 1.457 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.937 -4.767 -0.188 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.091 -7.044 -0.093 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.417 -6.941 -0.602 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.101 -8.310 1.206 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.013 -6.780 2.055 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.689 -7.295 2.185 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.838 -9.282 2.805 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.648 -10.268 4.028 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.723 -8.565 3.756 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.838 -9.864 4.564 1.00 0.00 H new ATOM 349 N VAL A 25 -11.813 -2.292 0.163 1.00 0.00 N ATOM 350 CA VAL A 25 -11.770 -0.859 0.430 1.00 0.00 C ATOM 351 C VAL A 25 -12.854 -0.123 -0.349 1.00 0.00 C ATOM 352 O VAL A 25 -12.891 -0.169 -1.578 1.00 0.00 O ATOM 353 CB VAL A 25 -10.398 -0.261 0.068 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.292 -0.947 0.856 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.146 -0.373 -1.428 1.00 0.00 C ATOM 0 H VAL A 25 -10.939 -2.681 -0.191 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.943 -0.731 1.499 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.400 0.796 0.335 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.330 -0.511 0.587 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.467 -0.810 1.923 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.286 -2.012 0.623 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.172 0.055 -1.666 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.163 -1.422 -1.722 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.922 0.169 -1.969 1.00 0.00 H new ATOM 412 N PHE A 30 -8.148 4.183 -0.279 1.00 0.00 N ATOM 413 CA PHE A 30 -7.176 5.099 -0.864 1.00 0.00 C ATOM 414 C PHE A 30 -6.583 4.519 -2.144 1.00 0.00 C ATOM 415 O PHE A 30 -6.440 3.305 -2.279 1.00 0.00 O ATOM 416 CB PHE A 30 -6.060 5.400 0.139 1.00 0.00 C ATOM 417 CG PHE A 30 -6.463 6.371 1.212 1.00 0.00 C ATOM 418 CD1 PHE A 30 -7.205 5.948 2.303 1.00 0.00 C ATOM 419 CD2 PHE A 30 -6.100 7.705 1.129 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.577 6.840 3.292 1.00 0.00 C ATOM 421 CE2 PHE A 30 -6.470 8.601 2.114 1.00 0.00 C ATOM 422 CZ PHE A 30 -7.209 8.168 3.197 1.00 0.00 C ATOM 0 HA PHE A 30 -7.692 6.027 -1.112 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.741 4.468 0.605 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.199 5.800 -0.397 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.496 4.911 2.382 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.521 8.049 0.285 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.155 6.499 4.138 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.181 9.639 2.037 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.499 8.866 3.968 1.00 0.00 H new ATOM 432 N MET A 31 -6.240 5.397 -3.081 1.00 0.00 N ATOM 433 CA MET A 31 -5.661 4.973 -4.351 1.00 0.00 C ATOM 434 C MET A 31 -4.250 5.526 -4.517 1.00 0.00 C ATOM 435 O MET A 31 -4.065 6.707 -4.812 1.00 0.00 O ATOM 436 CB MET A 31 -6.541 5.431 -5.515 1.00 0.00 C ATOM 437 CG MET A 31 -6.196 4.764 -6.837 1.00 0.00 C ATOM 438 SD MET A 31 -7.544 4.850 -8.031 1.00 0.00 S ATOM 439 CE MET A 31 -7.268 3.344 -8.961 1.00 0.00 C ATOM 0 H MET A 31 -6.353 6.406 -2.985 1.00 0.00 H new ATOM 0 HA MET A 31 -5.608 3.884 -4.352 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.584 5.224 -5.274 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.448 6.511 -5.627 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.311 5.240 -7.259 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.941 3.720 -6.657 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.025 3.254 -9.740 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.279 3.374 -9.417 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.333 2.486 -8.292 1.00 0.00 H new ATOM 449 N CYS A 32 -3.255 4.665 -4.324 1.00 0.00 N ATOM 450 CA CYS A 32 -1.860 5.067 -4.452 1.00 0.00 C ATOM 451 C CYS A 32 -1.601 5.708 -5.812 1.00 0.00 C ATOM 452 O CYS A 32 -2.440 5.643 -6.710 1.00 0.00 O ATOM 453 CB CYS A 32 -0.940 3.860 -4.261 1.00 0.00 C ATOM 454 SG CYS A 32 0.742 4.287 -3.707 1.00 0.00 S ATOM 0 H CYS A 32 -3.390 3.684 -4.078 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.648 5.803 -3.677 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.390 3.185 -3.533 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.873 3.315 -5.203 1.00 0.00 H new ATOM 0 HG CYS A 32 1.121 3.451 -2.787 1.00 0.00 H new ATOM 459 N ARG A 33 -0.433 6.326 -5.956 1.00 0.00 N ATOM 460 CA ARG A 33 -0.063 6.980 -7.206 1.00 0.00 C ATOM 461 C ARG A 33 0.251 5.949 -8.286 1.00 0.00 C ATOM 462 O ARG A 33 -0.173 6.087 -9.433 1.00 0.00 O ATOM 463 CB ARG A 33 1.145 7.893 -6.990 1.00 0.00 C ATOM 464 CG ARG A 33 2.365 7.170 -6.443 1.00 0.00 C ATOM 465 CD ARG A 33 3.514 8.133 -6.186 1.00 0.00 C ATOM 466 NE ARG A 33 4.813 7.473 -6.284 1.00 0.00 N ATOM 467 CZ ARG A 33 5.478 7.324 -7.425 1.00 0.00 C ATOM 468 NH1 ARG A 33 4.968 7.787 -8.558 1.00 0.00 N ATOM 469 NH2 ARG A 33 6.655 6.712 -7.433 1.00 0.00 N ATOM 0 H ARG A 33 0.273 6.388 -5.223 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.909 7.582 -7.537 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.407 8.365 -7.937 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.868 8.692 -6.302 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.102 6.660 -5.516 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.682 6.403 -7.150 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.468 8.952 -6.904 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.404 8.572 -5.194 1.00 0.00 H new ATOM 0 HE ARG A 33 5.233 7.106 -5.430 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.064 8.259 -8.555 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.480 7.672 -9.433 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.050 6.355 -6.563 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.165 6.598 -8.309 1.00 0.00 H new ATOM 483 N CYS A 34 0.998 4.915 -7.911 1.00 0.00 N ATOM 484 CA CYS A 34 1.371 3.861 -8.846 1.00 0.00 C ATOM 485 C CYS A 34 0.167 3.415 -9.671 1.00 0.00 C ATOM 486 O CYS A 34 0.299 3.061 -10.842 1.00 0.00 O ATOM 487 CB CYS A 34 1.958 2.666 -8.093 1.00 0.00 C ATOM 488 SG CYS A 34 0.979 2.143 -6.649 1.00 0.00 S ATOM 0 H CYS A 34 1.357 4.785 -6.965 1.00 0.00 H new ATOM 0 HA CYS A 34 2.126 4.261 -9.523 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.048 1.825 -8.781 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.966 2.918 -7.763 1.00 0.00 H new ATOM 0 HG CYS A 34 1.092 3.029 -5.704 1.00 0.00 H new ATOM 493 N GLY A 35 -1.009 3.434 -9.049 1.00 0.00 N ATOM 494 CA GLY A 35 -2.220 3.029 -9.740 1.00 0.00 C ATOM 495 C GLY A 35 -2.888 1.836 -9.087 1.00 0.00 C ATOM 496 O GLY A 35 -3.415 0.958 -9.771 1.00 0.00 O ATOM 0 H GLY A 35 -1.144 3.722 -8.080 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.919 3.865 -9.763 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.980 2.786 -10.775 1.00 0.00 H new ATOM 500 N THR A 36 -2.866 1.800 -7.758 1.00 0.00 N ATOM 501 CA THR A 36 -3.472 0.705 -7.012 1.00 0.00 C ATOM 502 C THR A 36 -4.327 1.228 -5.864 1.00 0.00 C ATOM 503 O THR A 36 -4.219 2.391 -5.475 1.00 0.00 O ATOM 504 CB THR A 36 -2.402 -0.249 -6.448 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.277 0.500 -5.977 1.00 0.00 O ATOM 506 CG2 THR A 36 -1.949 -1.242 -7.507 1.00 0.00 C ATOM 0 H THR A 36 -2.434 2.518 -7.176 1.00 0.00 H new ATOM 0 HA THR A 36 -4.104 0.158 -7.711 1.00 0.00 H new ATOM 0 HB THR A 36 -2.842 -0.803 -5.619 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.717 0.762 -6.737 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.194 -1.905 -7.085 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.803 -1.831 -7.842 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.526 -0.703 -8.354 1.00 0.00 H new ATOM 514 N THR A 37 -5.178 0.361 -5.323 1.00 0.00 N ATOM 515 CA THR A 37 -6.053 0.736 -4.220 1.00 0.00 C ATOM 516 C THR A 37 -5.707 -0.042 -2.955 1.00 0.00 C ATOM 517 O THR A 37 -5.605 -1.269 -2.978 1.00 0.00 O ATOM 518 CB THR A 37 -7.533 0.494 -4.569 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.784 0.870 -5.927 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.444 1.285 -3.642 1.00 0.00 C ATOM 0 H THR A 37 -5.279 -0.606 -5.632 1.00 0.00 H new ATOM 0 HA THR A 37 -5.899 1.800 -4.043 1.00 0.00 H new ATOM 0 HB THR A 37 -7.744 -0.568 -4.441 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.727 0.711 -6.141 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.484 1.098 -3.908 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.272 0.975 -2.611 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.230 2.349 -3.742 1.00 0.00 H new ATOM 528 N PHE A 38 -5.528 0.678 -1.853 1.00 0.00 N ATOM 529 CA PHE A 38 -5.193 0.054 -0.578 1.00 0.00 C ATOM 530 C PHE A 38 -6.121 0.547 0.529 1.00 0.00 C ATOM 531 O PHE A 38 -7.029 1.342 0.285 1.00 0.00 O ATOM 532 CB PHE A 38 -3.738 0.349 -0.208 1.00 0.00 C ATOM 533 CG PHE A 38 -2.749 -0.148 -1.224 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.448 -1.497 -1.315 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.121 0.735 -2.088 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.538 -1.956 -2.248 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.210 0.281 -3.023 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.919 -1.066 -3.104 1.00 0.00 C ATOM 0 H PHE A 38 -5.609 1.694 -1.817 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.322 -1.023 -0.684 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.613 1.425 -0.087 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.517 -0.108 0.757 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.930 -2.198 -0.649 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.346 1.790 -2.030 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.311 -3.010 -2.308 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.726 0.979 -3.690 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.209 -1.423 -3.835 1.00 0.00 H new ATOM 548 N CYS A 39 -5.886 0.068 1.746 1.00 0.00 N ATOM 549 CA CYS A 39 -6.699 0.457 2.891 1.00 0.00 C ATOM 550 C CYS A 39 -5.929 1.402 3.810 1.00 0.00 C ATOM 551 O CYS A 39 -4.709 1.527 3.707 1.00 0.00 O ATOM 552 CB CYS A 39 -7.144 -0.781 3.672 1.00 0.00 C ATOM 553 SG CYS A 39 -5.778 -1.695 4.458 1.00 0.00 S ATOM 0 H CYS A 39 -5.138 -0.591 1.964 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.580 0.979 2.518 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.853 -0.476 4.442 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.675 -1.452 2.997 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.939 -2.970 4.261 1.00 0.00 H new ATOM 558 N GLY A 40 -6.651 2.065 4.708 1.00 0.00 N ATOM 559 CA GLY A 40 -6.020 2.989 5.632 1.00 0.00 C ATOM 560 C GLY A 40 -4.830 2.376 6.342 1.00 0.00 C ATOM 561 O GLY A 40 -3.974 3.090 6.864 1.00 0.00 O ATOM 0 H GLY A 40 -7.662 1.979 4.812 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.697 3.877 5.089 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.752 3.315 6.371 1.00 0.00 H new ATOM 565 N SER A 41 -4.775 1.048 6.365 1.00 0.00 N ATOM 566 CA SER A 41 -3.684 0.338 7.022 1.00 0.00 C ATOM 567 C SER A 41 -2.550 0.057 6.040 1.00 0.00 C ATOM 568 O SER A 41 -1.395 -0.101 6.437 1.00 0.00 O ATOM 569 CB SER A 41 -4.190 -0.974 7.624 1.00 0.00 C ATOM 570 OG SER A 41 -3.342 -1.415 8.670 1.00 0.00 O ATOM 0 H SER A 41 -5.474 0.442 5.936 1.00 0.00 H new ATOM 0 HA SER A 41 -3.300 0.972 7.822 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.202 -0.837 8.005 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.243 -1.738 6.848 1.00 0.00 H new ATOM 0 HG SER A 41 -3.688 -2.254 9.039 1.00 0.00 H new ATOM 576 N HIS A 42 -2.889 -0.005 4.756 1.00 0.00 N ATOM 577 CA HIS A 42 -1.900 -0.266 3.717 1.00 0.00 C ATOM 578 C HIS A 42 -1.938 0.819 2.645 1.00 0.00 C ATOM 579 O HIS A 42 -1.569 0.582 1.495 1.00 0.00 O ATOM 580 CB HIS A 42 -2.147 -1.635 3.082 1.00 0.00 C ATOM 581 CG HIS A 42 -2.115 -2.766 4.064 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.801 -3.947 3.874 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.474 -2.891 5.249 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.584 -4.749 4.901 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.781 -4.132 5.749 1.00 0.00 N ATOM 0 H HIS A 42 -3.840 0.122 4.411 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.913 -0.260 4.180 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.116 -1.625 2.583 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.394 -1.811 2.313 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.839 -2.152 5.715 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -2.994 -5.741 5.026 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.444 -4.515 6.632 1.00 0.00 H new ATOM 593 N ARG A 43 -2.387 2.009 3.030 1.00 0.00 N ATOM 594 CA ARG A 43 -2.475 3.130 2.102 1.00 0.00 C ATOM 595 C ARG A 43 -1.088 3.673 1.773 1.00 0.00 C ATOM 596 O ARG A 43 -0.869 4.235 0.699 1.00 0.00 O ATOM 597 CB ARG A 43 -3.343 4.242 2.693 1.00 0.00 C ATOM 598 CG ARG A 43 -2.706 4.946 3.880 1.00 0.00 C ATOM 599 CD ARG A 43 -3.385 6.276 4.169 1.00 0.00 C ATOM 600 NE ARG A 43 -2.619 7.088 5.111 1.00 0.00 N ATOM 601 CZ ARG A 43 -2.755 8.404 5.226 1.00 0.00 C ATOM 602 NH1 ARG A 43 -3.622 9.054 4.461 1.00 0.00 N ATOM 603 NH2 ARG A 43 -2.022 9.074 6.107 1.00 0.00 N ATOM 0 H ARG A 43 -2.696 2.222 3.979 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.934 2.771 1.181 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.555 4.977 1.917 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.299 3.820 3.002 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.768 4.306 4.760 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.647 5.112 3.681 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.515 6.827 3.237 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.381 6.094 4.573 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.943 6.619 5.713 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -4.186 8.543 3.782 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.724 10.065 4.552 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.353 8.578 6.696 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.127 10.085 6.194 1.00 0.00 H new ATOM 617 N TYR A 44 -0.155 3.501 2.702 1.00 0.00 N ATOM 618 CA TYR A 44 1.210 3.977 2.512 1.00 0.00 C ATOM 619 C TYR A 44 1.931 3.154 1.449 1.00 0.00 C ATOM 620 O TYR A 44 1.682 1.960 1.277 1.00 0.00 O ATOM 621 CB TYR A 44 1.983 3.914 3.831 1.00 0.00 C ATOM 622 CG TYR A 44 1.453 4.856 4.888 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.845 6.189 4.920 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.558 4.414 5.856 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.364 7.053 5.884 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.071 5.271 6.823 1.00 0.00 C ATOM 627 CZ TYR A 44 0.477 6.589 6.834 1.00 0.00 C ATOM 628 OH TYR A 44 -0.005 7.447 7.795 1.00 0.00 O ATOM 0 H TYR A 44 -0.319 3.035 3.595 1.00 0.00 H new ATOM 0 HA TYR A 44 1.162 5.012 2.175 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.948 2.894 4.215 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.030 4.147 3.640 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.538 6.556 4.178 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.238 3.382 5.851 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.680 8.086 5.894 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.624 4.911 7.567 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.619 6.964 8.386 1.00 0.00 H new ATOM 638 N PRO A 45 2.846 3.806 0.717 1.00 0.00 N ATOM 639 CA PRO A 45 3.623 3.155 -0.342 1.00 0.00 C ATOM 640 C PRO A 45 4.634 2.157 0.211 1.00 0.00 C ATOM 641 O PRO A 45 4.777 1.052 -0.311 1.00 0.00 O ATOM 642 CB PRO A 45 4.342 4.323 -1.023 1.00 0.00 C ATOM 643 CG PRO A 45 4.431 5.376 0.027 1.00 0.00 C ATOM 644 CD PRO A 45 3.193 5.229 0.868 1.00 0.00 C ATOM 0 HA PRO A 45 2.990 2.575 -1.014 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.331 4.029 -1.374 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.788 4.677 -1.892 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.330 5.250 0.631 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.484 6.369 -0.420 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.382 5.488 1.910 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.390 5.878 0.518 1.00 0.00 H new ATOM 652 N GLU A 46 5.332 2.553 1.270 1.00 0.00 N ATOM 653 CA GLU A 46 6.330 1.691 1.893 1.00 0.00 C ATOM 654 C GLU A 46 5.712 0.362 2.317 1.00 0.00 C ATOM 655 O GLU A 46 6.347 -0.689 2.222 1.00 0.00 O ATOM 656 CB GLU A 46 6.951 2.387 3.106 1.00 0.00 C ATOM 657 CG GLU A 46 5.943 2.748 4.184 1.00 0.00 C ATOM 658 CD GLU A 46 6.602 3.227 5.462 1.00 0.00 C ATOM 659 OE1 GLU A 46 7.071 4.384 5.491 1.00 0.00 O ATOM 660 OE2 GLU A 46 6.649 2.445 6.435 1.00 0.00 O ATOM 0 H GLU A 46 5.225 3.465 1.715 1.00 0.00 H new ATOM 0 HA GLU A 46 7.110 1.491 1.158 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.713 1.737 3.536 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.456 3.294 2.774 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.278 3.526 3.809 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.324 1.878 4.403 1.00 0.00 H new ATOM 667 N VAL A 47 4.469 0.416 2.785 1.00 0.00 N ATOM 668 CA VAL A 47 3.764 -0.783 3.223 1.00 0.00 C ATOM 669 C VAL A 47 3.673 -1.808 2.098 1.00 0.00 C ATOM 670 O VAL A 47 4.045 -2.970 2.271 1.00 0.00 O ATOM 671 CB VAL A 47 2.344 -0.450 3.716 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.591 -1.722 4.076 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.401 0.499 4.904 1.00 0.00 C ATOM 0 H VAL A 47 3.929 1.277 2.871 1.00 0.00 H new ATOM 0 HA VAL A 47 4.337 -1.204 4.049 1.00 0.00 H new ATOM 0 HB VAL A 47 1.806 0.046 2.909 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.590 -1.466 4.422 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.519 -2.363 3.197 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.125 -2.249 4.867 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.388 0.724 5.239 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.957 0.032 5.717 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.898 1.423 4.608 1.00 0.00 H new ATOM 683 N HIS A 48 3.175 -1.372 0.946 1.00 0.00 N ATOM 684 CA HIS A 48 3.035 -2.252 -0.209 1.00 0.00 C ATOM 685 C HIS A 48 4.192 -2.057 -1.184 1.00 0.00 C ATOM 686 O HIS A 48 4.024 -2.185 -2.396 1.00 0.00 O ATOM 687 CB HIS A 48 1.706 -1.991 -0.918 1.00 0.00 C ATOM 688 CG HIS A 48 1.639 -0.656 -1.594 1.00 0.00 C ATOM 689 ND1 HIS A 48 2.123 -0.244 -2.789 1.00 0.00 N flip ATOM 690 CD2 HIS A 48 1.018 0.441 -1.034 1.00 0.00 C flip ATOM 691 CE1 HIS A 48 1.787 1.080 -2.929 1.00 0.00 C flip ATOM 692 NE2 HIS A 48 1.121 1.469 -1.857 1.00 0.00 N flip ATOM 0 H HIS A 48 2.861 -0.415 0.787 1.00 0.00 H new ATOM 0 HA HIS A 48 3.052 -3.282 0.146 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.539 -2.773 -1.659 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.896 -2.062 -0.192 1.00 0.00 H new ATOM 0 HD1 HIS A 48 2.641 -0.811 -3.460 1.00 0.00 H new ATOM 0 HD2 HIS A 48 0.525 0.457 -0.073 1.00 0.00 H new ATOM 0 HE1 HIS A 48 2.028 1.702 -3.778 1.00 0.00 H new ATOM 700 N GLY A 49 5.367 -1.744 -0.646 1.00 0.00 N ATOM 701 CA GLY A 49 6.534 -1.535 -1.483 1.00 0.00 C ATOM 702 C GLY A 49 6.187 -0.899 -2.814 1.00 0.00 C ATOM 703 O GLY A 49 6.352 -1.516 -3.867 1.00 0.00 O ATOM 0 H GLY A 49 5.531 -1.631 0.354 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.246 -0.901 -0.956 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.027 -2.491 -1.658 1.00 0.00 H new ATOM 707 N CYS A 50 5.701 0.337 -2.769 1.00 0.00 N ATOM 708 CA CYS A 50 5.327 1.057 -3.980 1.00 0.00 C ATOM 709 C CYS A 50 6.350 0.826 -5.089 1.00 0.00 C ATOM 710 O CYS A 50 7.492 0.445 -4.826 1.00 0.00 O ATOM 711 CB CYS A 50 5.202 2.554 -3.691 1.00 0.00 C ATOM 712 SG CYS A 50 4.265 3.479 -4.950 1.00 0.00 S ATOM 0 H CYS A 50 5.557 0.861 -1.906 1.00 0.00 H new ATOM 0 HA CYS A 50 4.362 0.676 -4.315 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.719 2.687 -2.723 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.201 2.982 -3.610 1.00 0.00 H new ATOM 0 HG CYS A 50 3.080 3.756 -4.493 1.00 0.00 H new