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 -131:sc= 0.14 USER MOD Set 1.2: A 34 CYS SG : rot 81:sc= -0.702 USER MOD Set 1.3: A 36 THR OG1 : rot 133:sc= 1.82 USER MOD Set 1.4: A 48 HIS :FLIP no HE2:sc= -5.83 F(o=-7!,f=-4.5) USER MOD Set 1.5: A 50 CYS SG : rot 50:sc= 0.0197 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 149:sc= -0.469 USER MOD Set 3.2: A 21 CYS SG : rot 180:sc= -1.21 USER MOD Set 3.3: A 39 CYS SG : rot -136:sc= 0.369 USER MOD Set 3.4: A 42 HIS : no HD1:sc= -1.95 K(o=-3.3,f=-7.4!) USER MOD Single : A 19 THR OG1 : rot 67:sc= 0.28 USER MOD Single : A 23 LYS NZ :NH3+ -112:sc= -1.42 (180deg=-3.41!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0.657 USER MOD ----------------------------------------------------------------- ATOM 205 N ARG A 17 -11.006 -3.545 -3.966 1.00 0.00 N ATOM 206 CA ARG A 17 -10.436 -4.432 -2.959 1.00 0.00 C ATOM 207 C ARG A 17 -8.946 -4.161 -2.777 1.00 0.00 C ATOM 208 O ARG A 17 -8.178 -4.177 -3.739 1.00 0.00 O ATOM 209 CB ARG A 17 -10.655 -5.894 -3.354 1.00 0.00 C ATOM 210 CG ARG A 17 -12.119 -6.300 -3.400 1.00 0.00 C ATOM 211 CD ARG A 17 -12.305 -7.758 -3.011 1.00 0.00 C ATOM 212 NE ARG A 17 -13.712 -8.148 -3.009 1.00 0.00 N ATOM 213 CZ ARG A 17 -14.189 -9.177 -2.316 1.00 0.00 C ATOM 214 NH1 ARG A 17 -13.374 -9.915 -1.574 1.00 0.00 N ATOM 215 NH2 ARG A 17 -15.482 -9.470 -2.365 1.00 0.00 N ATOM 0 HA ARG A 17 -10.941 -4.239 -2.013 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.208 -6.068 -4.333 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.131 -6.535 -2.645 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.695 -5.666 -2.726 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.512 -6.137 -4.404 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.754 -8.392 -3.706 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.881 -7.926 -2.021 1.00 0.00 H new ATOM 0 HE ARG A 17 -14.365 -7.601 -3.570 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.379 -9.693 -1.534 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.742 -10.704 -1.043 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -16.112 -8.905 -2.935 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -15.846 -10.260 -1.833 1.00 0.00 H new ATOM 229 N CYS A 18 -8.543 -3.911 -1.535 1.00 0.00 N ATOM 230 CA CYS A 18 -7.145 -3.635 -1.225 1.00 0.00 C ATOM 231 C CYS A 18 -6.221 -4.573 -1.998 1.00 0.00 C ATOM 232 O CYS A 18 -6.584 -5.710 -2.302 1.00 0.00 O ATOM 233 CB CYS A 18 -6.896 -3.780 0.277 1.00 0.00 C ATOM 234 SG CYS A 18 -5.278 -3.148 0.827 1.00 0.00 S ATOM 0 H CYS A 18 -9.165 -3.894 -0.727 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.927 -2.610 -1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.683 -3.253 0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.974 -4.833 0.547 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.376 -2.708 2.046 1.00 0.00 H new ATOM 239 N THR A 19 -5.024 -4.088 -2.312 1.00 0.00 N ATOM 240 CA THR A 19 -4.048 -4.881 -3.049 1.00 0.00 C ATOM 241 C THR A 19 -3.087 -5.589 -2.102 1.00 0.00 C ATOM 242 O THR A 19 -2.166 -6.280 -2.538 1.00 0.00 O ATOM 243 CB THR A 19 -3.238 -4.008 -4.027 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.125 -3.246 -4.853 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.337 -4.867 -4.900 1.00 0.00 C ATOM 0 H THR A 19 -4.707 -3.150 -2.067 1.00 0.00 H new ATOM 0 HA THR A 19 -4.608 -5.624 -3.616 1.00 0.00 H new ATOM 0 HB THR A 19 -2.614 -3.331 -3.444 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.599 -2.588 -4.303 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.775 -4.229 -5.582 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.643 -5.424 -4.270 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.946 -5.565 -5.475 1.00 0.00 H new ATOM 253 N VAL A 20 -3.307 -5.413 -0.803 1.00 0.00 N ATOM 254 CA VAL A 20 -2.460 -6.038 0.207 1.00 0.00 C ATOM 255 C VAL A 20 -3.225 -7.104 0.983 1.00 0.00 C ATOM 256 O VAL A 20 -2.737 -8.217 1.176 1.00 0.00 O ATOM 257 CB VAL A 20 -1.906 -4.996 1.197 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.222 -5.683 2.368 1.00 0.00 C ATOM 259 CG2 VAL A 20 -0.949 -4.047 0.492 1.00 0.00 C ATOM 0 H VAL A 20 -4.064 -4.843 -0.425 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.629 -6.505 -0.321 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.740 -4.412 1.586 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.837 -4.931 3.057 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.940 -6.317 2.888 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.398 -6.294 2.000 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.567 -3.318 1.207 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.118 -4.614 0.073 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.475 -3.529 -0.309 1.00 0.00 H new ATOM 269 N CYS A 21 -4.429 -6.755 1.426 1.00 0.00 N ATOM 270 CA CYS A 21 -5.263 -7.681 2.182 1.00 0.00 C ATOM 271 C CYS A 21 -6.642 -7.818 1.542 1.00 0.00 C ATOM 272 O CYS A 21 -7.482 -8.585 2.011 1.00 0.00 O ATOM 273 CB CYS A 21 -5.406 -7.208 3.629 1.00 0.00 C ATOM 274 SG CYS A 21 -6.292 -5.626 3.810 1.00 0.00 S ATOM 0 H CYS A 21 -4.848 -5.838 1.274 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.778 -8.657 2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.931 -7.974 4.200 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.413 -7.108 4.067 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.364 -5.310 5.069 1.00 0.00 H new ATOM 279 N ARG A 22 -6.866 -7.067 0.468 1.00 0.00 N ATOM 280 CA ARG A 22 -8.142 -7.103 -0.236 1.00 0.00 C ATOM 281 C ARG A 22 -9.306 -6.967 0.741 1.00 0.00 C ATOM 282 O ARG A 22 -10.216 -7.797 0.759 1.00 0.00 O ATOM 283 CB ARG A 22 -8.276 -8.405 -1.028 1.00 0.00 C ATOM 284 CG ARG A 22 -7.029 -8.769 -1.818 1.00 0.00 C ATOM 285 CD ARG A 22 -5.921 -9.276 -0.908 1.00 0.00 C ATOM 286 NE ARG A 22 -4.981 -10.138 -1.619 1.00 0.00 N ATOM 287 CZ ARG A 22 -5.164 -11.442 -1.790 1.00 0.00 C ATOM 288 NH1 ARG A 22 -6.247 -12.032 -1.304 1.00 0.00 N ATOM 289 NH2 ARG A 22 -4.262 -12.159 -2.449 1.00 0.00 N ATOM 0 H ARG A 22 -6.181 -6.427 0.067 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.170 -6.261 -0.928 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.509 -9.217 -0.339 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.118 -8.318 -1.715 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.274 -9.534 -2.555 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.678 -7.896 -2.369 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.385 -8.428 -0.483 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.359 -9.826 -0.075 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.137 -9.715 -2.006 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.942 -11.484 -0.797 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.385 -13.034 -1.437 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.428 -11.708 -2.824 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.403 -13.161 -2.580 1.00 0.00 H new ATOM 303 N LYS A 23 -9.271 -5.916 1.552 1.00 0.00 N ATOM 304 CA LYS A 23 -10.322 -5.669 2.532 1.00 0.00 C ATOM 305 C LYS A 23 -11.473 -4.885 1.910 1.00 0.00 C ATOM 306 O LYS A 23 -12.049 -4.001 2.545 1.00 0.00 O ATOM 307 CB LYS A 23 -9.760 -4.905 3.732 1.00 0.00 C ATOM 308 CG LYS A 23 -9.408 -3.460 3.422 1.00 0.00 C ATOM 309 CD LYS A 23 -9.602 -2.566 4.635 1.00 0.00 C ATOM 310 CE LYS A 23 -11.077 -2.379 4.959 1.00 0.00 C ATOM 311 NZ LYS A 23 -11.569 -3.407 5.917 1.00 0.00 N ATOM 0 H LYS A 23 -8.525 -5.220 1.550 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.703 -6.633 2.869 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.491 -4.927 4.541 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.869 -5.418 4.094 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.372 -3.401 3.087 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.029 -3.101 2.601 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.092 -3.001 5.494 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.143 -1.595 4.450 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.233 -1.386 5.380 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.660 -2.431 4.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.240 -4.038 5.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.765 -3.963 6.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.046 -2.939 6.714 1.00 0.00 H new ATOM 325 N ARG A 24 -11.803 -5.215 0.665 1.00 0.00 N ATOM 326 CA ARG A 24 -12.886 -4.541 -0.042 1.00 0.00 C ATOM 327 C ARG A 24 -13.021 -3.094 0.423 1.00 0.00 C ATOM 328 O ARG A 24 -14.108 -2.649 0.794 1.00 0.00 O ATOM 329 CB ARG A 24 -14.205 -5.283 0.175 1.00 0.00 C ATOM 330 CG ARG A 24 -14.428 -5.722 1.613 1.00 0.00 C ATOM 331 CD ARG A 24 -13.799 -7.080 1.885 1.00 0.00 C ATOM 332 NE ARG A 24 -14.300 -7.678 3.120 1.00 0.00 N ATOM 333 CZ ARG A 24 -13.622 -8.573 3.830 1.00 0.00 C ATOM 334 NH1 ARG A 24 -12.423 -8.972 3.430 1.00 0.00 N ATOM 335 NH2 ARG A 24 -14.145 -9.072 4.943 1.00 0.00 N ATOM 0 H ARG A 24 -11.336 -5.944 0.126 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.648 -4.542 -1.106 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.029 -4.639 -0.131 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.229 -6.160 -0.472 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.004 -4.981 2.291 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.497 -5.767 1.819 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.005 -7.749 1.049 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.716 -6.972 1.948 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.220 -7.393 3.455 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.018 -8.592 2.575 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.905 -9.659 3.978 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.068 -8.768 5.254 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.624 -9.759 5.488 1.00 0.00 H new ATOM 349 N VAL A 25 -11.910 -2.364 0.402 1.00 0.00 N ATOM 350 CA VAL A 25 -11.905 -0.968 0.821 1.00 0.00 C ATOM 351 C VAL A 25 -12.966 -0.166 0.075 1.00 0.00 C ATOM 352 O VAL A 25 -12.956 -0.095 -1.153 1.00 0.00 O ATOM 353 CB VAL A 25 -10.528 -0.317 0.588 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.460 -1.016 1.416 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.170 -0.343 -0.890 1.00 0.00 C ATOM 0 H VAL A 25 -11.002 -2.717 0.099 1.00 0.00 H new ATOM 0 HA VAL A 25 -12.129 -0.957 1.888 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.579 0.724 0.908 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.494 -0.543 1.239 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.712 -0.940 2.474 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.407 -2.066 1.130 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.195 0.121 -1.036 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.137 -1.375 -1.238 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.922 0.207 -1.456 1.00 0.00 H new ATOM 412 N PHE A 30 -8.105 4.050 -0.184 1.00 0.00 N ATOM 413 CA PHE A 30 -7.203 4.999 -0.825 1.00 0.00 C ATOM 414 C PHE A 30 -6.604 4.406 -2.097 1.00 0.00 C ATOM 415 O PHE A 30 -6.443 3.191 -2.212 1.00 0.00 O ATOM 416 CB PHE A 30 -6.085 5.404 0.138 1.00 0.00 C ATOM 417 CG PHE A 30 -6.531 6.364 1.204 1.00 0.00 C ATOM 418 CD1 PHE A 30 -7.396 5.954 2.206 1.00 0.00 C ATOM 419 CD2 PHE A 30 -6.084 7.675 1.205 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.808 6.835 3.187 1.00 0.00 C ATOM 421 CE2 PHE A 30 -6.492 8.561 2.184 1.00 0.00 C ATOM 422 CZ PHE A 30 -7.355 8.140 3.177 1.00 0.00 C ATOM 0 HA PHE A 30 -7.779 5.884 -1.094 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.682 4.509 0.612 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.273 5.857 -0.431 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.752 4.934 2.220 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.408 8.009 0.431 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.484 6.504 3.961 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.137 9.581 2.173 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.675 8.830 3.944 1.00 0.00 H new ATOM 432 N MET A 31 -6.276 5.273 -3.050 1.00 0.00 N ATOM 433 CA MET A 31 -5.694 4.835 -4.313 1.00 0.00 C ATOM 434 C MET A 31 -4.297 5.417 -4.498 1.00 0.00 C ATOM 435 O MET A 31 -4.142 6.582 -4.866 1.00 0.00 O ATOM 436 CB MET A 31 -6.591 5.248 -5.482 1.00 0.00 C ATOM 437 CG MET A 31 -6.251 4.545 -6.786 1.00 0.00 C ATOM 438 SD MET A 31 -7.664 4.429 -7.901 1.00 0.00 S ATOM 439 CE MET A 31 -7.229 2.973 -8.849 1.00 0.00 C ATOM 0 H MET A 31 -6.403 6.282 -2.971 1.00 0.00 H new ATOM 0 HA MET A 31 -5.615 3.748 -4.291 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.629 5.037 -5.225 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.511 6.325 -5.628 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.443 5.082 -7.284 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.881 3.543 -6.569 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.008 2.771 -9.584 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.282 3.142 -9.362 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.131 2.119 -8.179 1.00 0.00 H new ATOM 449 N CYS A 32 -3.281 4.599 -4.241 1.00 0.00 N ATOM 450 CA CYS A 32 -1.896 5.033 -4.378 1.00 0.00 C ATOM 451 C CYS A 32 -1.668 5.704 -5.729 1.00 0.00 C ATOM 452 O CYS A 32 -2.549 5.710 -6.589 1.00 0.00 O ATOM 453 CB CYS A 32 -0.949 3.841 -4.222 1.00 0.00 C ATOM 454 SG CYS A 32 0.742 4.296 -3.720 1.00 0.00 S ATOM 0 H CYS A 32 -3.391 3.632 -3.937 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.689 5.759 -3.592 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.364 3.155 -3.483 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.903 3.301 -5.168 1.00 0.00 H new ATOM 0 HG CYS A 32 1.600 3.701 -4.495 1.00 0.00 H new ATOM 459 N ARG A 33 -0.479 6.270 -5.909 1.00 0.00 N ATOM 460 CA ARG A 33 -0.134 6.945 -7.155 1.00 0.00 C ATOM 461 C ARG A 33 0.229 5.935 -8.239 1.00 0.00 C ATOM 462 O ARG A 33 -0.082 6.130 -9.414 1.00 0.00 O ATOM 463 CB ARG A 33 1.031 7.910 -6.931 1.00 0.00 C ATOM 464 CG ARG A 33 2.286 7.237 -6.399 1.00 0.00 C ATOM 465 CD ARG A 33 3.524 8.081 -6.659 1.00 0.00 C ATOM 466 NE ARG A 33 4.737 7.443 -6.155 1.00 0.00 N ATOM 467 CZ ARG A 33 5.943 7.997 -6.227 1.00 0.00 C ATOM 468 NH1 ARG A 33 6.095 9.193 -6.778 1.00 0.00 N ATOM 469 NH2 ARG A 33 6.999 7.354 -5.746 1.00 0.00 N ATOM 0 H ARG A 33 0.262 6.275 -5.208 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.006 7.509 -7.486 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.266 8.407 -7.872 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.720 8.685 -6.231 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.181 7.064 -5.328 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.404 6.261 -6.870 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.625 8.256 -7.730 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.404 9.056 -6.186 1.00 0.00 H new ATOM 0 HE ARG A 33 4.654 6.522 -5.724 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.285 9.691 -7.148 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.022 9.616 -6.832 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.886 6.434 -5.321 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.924 7.780 -5.802 1.00 0.00 H new ATOM 483 N CYS A 34 0.891 4.855 -7.836 1.00 0.00 N ATOM 484 CA CYS A 34 1.298 3.814 -8.771 1.00 0.00 C ATOM 485 C CYS A 34 0.114 3.344 -9.612 1.00 0.00 C ATOM 486 O CYS A 34 0.277 2.941 -10.763 1.00 0.00 O ATOM 487 CB CYS A 34 1.903 2.629 -8.016 1.00 0.00 C ATOM 488 SG CYS A 34 0.942 2.106 -6.560 1.00 0.00 S ATOM 0 H CYS A 34 1.157 4.679 -6.867 1.00 0.00 H new ATOM 0 HA CYS A 34 2.051 4.234 -9.438 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.995 1.785 -8.700 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.912 2.892 -7.697 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.055 1.365 -6.942 1.00 0.00 H new ATOM 493 N GLY A 35 -1.079 3.399 -9.027 1.00 0.00 N ATOM 494 CA GLY A 35 -2.273 2.977 -9.736 1.00 0.00 C ATOM 495 C GLY A 35 -2.939 1.780 -9.087 1.00 0.00 C ATOM 496 O GLY A 35 -3.445 0.893 -9.775 1.00 0.00 O ATOM 0 H GLY A 35 -1.240 3.728 -8.075 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.980 3.805 -9.776 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.013 2.730 -10.765 1.00 0.00 H new ATOM 500 N THR A 36 -2.940 1.753 -7.758 1.00 0.00 N ATOM 501 CA THR A 36 -3.546 0.655 -7.016 1.00 0.00 C ATOM 502 C THR A 36 -4.381 1.174 -5.851 1.00 0.00 C ATOM 503 O THR A 36 -4.280 2.341 -5.471 1.00 0.00 O ATOM 504 CB THR A 36 -2.479 -0.315 -6.476 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.360 0.421 -5.968 1.00 0.00 O ATOM 506 CG2 THR A 36 -2.013 -1.269 -7.565 1.00 0.00 C ATOM 0 H THR A 36 -2.527 2.480 -7.173 1.00 0.00 H new ATOM 0 HA THR A 36 -4.192 0.121 -7.713 1.00 0.00 H new ATOM 0 HB THR A 36 -2.925 -0.899 -5.671 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.114 0.075 -5.085 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.260 -1.944 -7.159 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.862 -1.849 -7.929 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.583 -0.699 -8.389 1.00 0.00 H new ATOM 514 N THR A 37 -5.208 0.300 -5.286 1.00 0.00 N ATOM 515 CA THR A 37 -6.062 0.670 -4.164 1.00 0.00 C ATOM 516 C THR A 37 -5.660 -0.077 -2.897 1.00 0.00 C ATOM 517 O THR A 37 -5.516 -1.300 -2.905 1.00 0.00 O ATOM 518 CB THR A 37 -7.544 0.382 -4.467 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.888 0.894 -5.760 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.444 1.009 -3.413 1.00 0.00 C ATOM 0 H THR A 37 -5.305 -0.670 -5.587 1.00 0.00 H new ATOM 0 HA THR A 37 -5.932 1.741 -4.008 1.00 0.00 H new ATOM 0 HB THR A 37 -7.692 -0.698 -4.452 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.832 0.705 -5.946 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.486 0.792 -3.648 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.200 0.597 -2.434 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.292 2.088 -3.400 1.00 0.00 H new ATOM 528 N PHE A 38 -5.480 0.665 -1.810 1.00 0.00 N ATOM 529 CA PHE A 38 -5.094 0.073 -0.535 1.00 0.00 C ATOM 530 C PHE A 38 -6.004 0.560 0.589 1.00 0.00 C ATOM 531 O PHE A 38 -6.851 1.430 0.385 1.00 0.00 O ATOM 532 CB PHE A 38 -3.638 0.413 -0.210 1.00 0.00 C ATOM 533 CG PHE A 38 -2.670 -0.020 -1.274 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.243 -1.337 -1.346 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.187 0.889 -2.202 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.351 -1.737 -2.324 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.296 0.494 -3.182 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.878 -0.821 -3.243 1.00 0.00 C ATOM 0 H PHE A 38 -5.595 1.678 -1.787 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.197 -1.009 -0.620 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.548 1.490 -0.065 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.365 -0.060 0.733 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.611 -2.058 -0.631 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.511 1.918 -2.159 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.024 -2.765 -2.369 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.927 1.213 -3.899 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.182 -1.132 -4.008 1.00 0.00 H new ATOM 548 N CYS A 39 -5.824 -0.009 1.776 1.00 0.00 N ATOM 549 CA CYS A 39 -6.628 0.365 2.934 1.00 0.00 C ATOM 550 C CYS A 39 -5.902 1.399 3.789 1.00 0.00 C ATOM 551 O CYS A 39 -4.674 1.471 3.787 1.00 0.00 O ATOM 552 CB CYS A 39 -6.954 -0.871 3.775 1.00 0.00 C ATOM 553 SG CYS A 39 -5.490 -1.814 4.309 1.00 0.00 S ATOM 0 H CYS A 39 -5.128 -0.731 1.962 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.557 0.806 2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.514 -0.560 4.657 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.606 -1.528 3.199 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.707 -3.085 4.141 1.00 0.00 H new ATOM 558 N GLY A 40 -6.672 2.198 4.522 1.00 0.00 N ATOM 559 CA GLY A 40 -6.085 3.218 5.373 1.00 0.00 C ATOM 560 C GLY A 40 -4.849 2.726 6.099 1.00 0.00 C ATOM 561 O GLY A 40 -3.990 3.519 6.483 1.00 0.00 O ATOM 0 H GLY A 40 -7.691 2.157 4.542 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.826 4.087 4.768 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.824 3.548 6.103 1.00 0.00 H new ATOM 565 N SER A 41 -4.759 1.413 6.289 1.00 0.00 N ATOM 566 CA SER A 41 -3.621 0.817 6.979 1.00 0.00 C ATOM 567 C SER A 41 -2.483 0.532 6.004 1.00 0.00 C ATOM 568 O SER A 41 -1.308 0.661 6.349 1.00 0.00 O ATOM 569 CB SER A 41 -4.043 -0.476 7.680 1.00 0.00 C ATOM 570 OG SER A 41 -3.018 -0.950 8.536 1.00 0.00 O ATOM 0 H SER A 41 -5.460 0.742 5.975 1.00 0.00 H new ATOM 0 HA SER A 41 -3.267 1.528 7.726 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.951 -0.301 8.257 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.280 -1.236 6.936 1.00 0.00 H new ATOM 0 HG SER A 41 -3.313 -1.776 8.973 1.00 0.00 H new ATOM 576 N HIS A 42 -2.840 0.144 4.784 1.00 0.00 N ATOM 577 CA HIS A 42 -1.850 -0.159 3.757 1.00 0.00 C ATOM 578 C HIS A 42 -1.853 0.908 2.667 1.00 0.00 C ATOM 579 O HIS A 42 -1.437 0.656 1.537 1.00 0.00 O ATOM 580 CB HIS A 42 -2.124 -1.532 3.143 1.00 0.00 C ATOM 581 CG HIS A 42 -2.243 -2.629 4.157 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.985 -3.771 3.946 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.706 -2.753 5.393 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.902 -4.550 5.010 1.00 0.00 C ATOM 585 NE2 HIS A 42 -2.131 -3.956 5.903 1.00 0.00 N ATOM 0 H HIS A 42 -3.808 0.032 4.482 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.867 -0.170 4.228 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.045 -1.484 2.562 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.321 -1.777 2.448 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.063 -2.039 5.887 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.383 -5.510 5.129 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.890 -4.329 6.821 1.00 0.00 H new ATOM 593 N ARG A 43 -2.326 2.101 3.015 1.00 0.00 N ATOM 594 CA ARG A 43 -2.385 3.205 2.065 1.00 0.00 C ATOM 595 C ARG A 43 -0.984 3.706 1.726 1.00 0.00 C ATOM 596 O ARG A 43 -0.725 4.143 0.604 1.00 0.00 O ATOM 597 CB ARG A 43 -3.224 4.351 2.635 1.00 0.00 C ATOM 598 CG ARG A 43 -2.560 5.072 3.797 1.00 0.00 C ATOM 599 CD ARG A 43 -3.291 6.360 4.144 1.00 0.00 C ATOM 600 NE ARG A 43 -2.564 7.153 5.131 1.00 0.00 N ATOM 601 CZ ARG A 43 -3.082 8.205 5.755 1.00 0.00 C ATOM 602 NH1 ARG A 43 -4.325 8.587 5.496 1.00 0.00 N ATOM 603 NH2 ARG A 43 -2.357 8.876 6.641 1.00 0.00 N ATOM 0 H ARG A 43 -2.673 2.327 3.947 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.853 2.840 1.151 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.429 5.070 1.842 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.186 3.957 2.964 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.539 4.418 4.669 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.524 5.297 3.543 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.434 6.950 3.239 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.282 6.122 4.530 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.606 6.884 5.354 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -4.885 8.073 4.816 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -4.721 9.395 5.976 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.401 8.584 6.843 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.756 9.684 7.120 1.00 0.00 H new ATOM 617 N TYR A 44 -0.086 3.640 2.702 1.00 0.00 N ATOM 618 CA TYR A 44 1.288 4.090 2.508 1.00 0.00 C ATOM 619 C TYR A 44 2.001 3.228 1.470 1.00 0.00 C ATOM 620 O TYR A 44 1.710 2.044 1.303 1.00 0.00 O ATOM 621 CB TYR A 44 2.052 4.050 3.832 1.00 0.00 C ATOM 622 CG TYR A 44 1.515 5.010 4.870 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.907 6.343 4.881 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.615 4.584 5.839 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.420 7.223 5.827 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.121 5.458 6.789 1.00 0.00 C ATOM 627 CZ TYR A 44 0.527 6.776 6.779 1.00 0.00 C ATOM 628 OH TYR A 44 0.039 7.650 7.723 1.00 0.00 O ATOM 0 H TYR A 44 -0.284 3.279 3.635 1.00 0.00 H new ATOM 0 HA TYR A 44 1.260 5.117 2.144 1.00 0.00 H new ATOM 0 HB2 TYR A 44 2.015 3.037 4.233 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.101 4.281 3.644 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.605 6.697 4.137 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.296 3.552 5.850 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.736 8.256 5.822 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.579 5.111 7.535 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.579 7.177 8.318 1.00 0.00 H new ATOM 638 N PRO A 45 2.960 3.837 0.756 1.00 0.00 N ATOM 639 CA PRO A 45 3.737 3.145 -0.277 1.00 0.00 C ATOM 640 C PRO A 45 4.693 2.113 0.311 1.00 0.00 C ATOM 641 O PRO A 45 4.778 0.986 -0.175 1.00 0.00 O ATOM 642 CB PRO A 45 4.518 4.276 -0.950 1.00 0.00 C ATOM 643 CG PRO A 45 4.623 5.336 0.092 1.00 0.00 C ATOM 644 CD PRO A 45 3.359 5.246 0.902 1.00 0.00 C ATOM 0 HA PRO A 45 3.099 2.584 -0.960 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.503 3.939 -1.273 1.00 0.00 H new ATOM 0 HB3 PRO A 45 4.000 4.642 -1.836 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.501 5.181 0.720 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.726 6.321 -0.362 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.531 5.509 1.946 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.591 5.922 0.525 1.00 0.00 H new ATOM 652 N GLU A 46 5.411 2.507 1.358 1.00 0.00 N ATOM 653 CA GLU A 46 6.361 1.614 2.011 1.00 0.00 C ATOM 654 C GLU A 46 5.684 0.314 2.436 1.00 0.00 C ATOM 655 O GLU A 46 6.246 -0.770 2.286 1.00 0.00 O ATOM 656 CB GLU A 46 6.984 2.299 3.229 1.00 0.00 C ATOM 657 CG GLU A 46 5.989 2.590 4.339 1.00 0.00 C ATOM 658 CD GLU A 46 6.528 3.568 5.365 1.00 0.00 C ATOM 659 OE1 GLU A 46 7.719 3.458 5.722 1.00 0.00 O ATOM 660 OE2 GLU A 46 5.758 4.445 5.810 1.00 0.00 O ATOM 0 H GLU A 46 5.353 3.438 1.772 1.00 0.00 H new ATOM 0 HA GLU A 46 7.147 1.376 1.295 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.780 1.667 3.623 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.446 3.234 2.913 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.074 2.992 3.905 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.723 1.657 4.837 1.00 0.00 H new ATOM 667 N VAL A 47 4.471 0.432 2.968 1.00 0.00 N ATOM 668 CA VAL A 47 3.716 -0.732 3.415 1.00 0.00 C ATOM 669 C VAL A 47 3.612 -1.777 2.310 1.00 0.00 C ATOM 670 O VAL A 47 3.805 -2.970 2.548 1.00 0.00 O ATOM 671 CB VAL A 47 2.297 -0.340 3.870 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.481 -1.579 4.202 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.363 0.602 5.063 1.00 0.00 C ATOM 0 H VAL A 47 3.991 1.322 3.100 1.00 0.00 H new ATOM 0 HA VAL A 47 4.258 -1.154 4.261 1.00 0.00 H new ATOM 0 HB VAL A 47 1.802 0.182 3.051 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.482 -1.282 4.521 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.406 -2.213 3.318 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.969 -2.132 5.005 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.352 0.869 5.372 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.876 0.108 5.888 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.908 1.504 4.785 1.00 0.00 H new ATOM 683 N HIS A 48 3.307 -1.321 1.099 1.00 0.00 N ATOM 684 CA HIS A 48 3.179 -2.217 -0.045 1.00 0.00 C ATOM 685 C HIS A 48 4.327 -2.011 -1.028 1.00 0.00 C ATOM 686 O HIS A 48 4.141 -2.094 -2.241 1.00 0.00 O ATOM 687 CB HIS A 48 1.841 -1.990 -0.750 1.00 0.00 C ATOM 688 CG HIS A 48 1.746 -0.665 -1.442 1.00 0.00 C ATOM 689 ND1 HIS A 48 2.184 -0.269 -2.660 1.00 0.00 N flip ATOM 690 CD2 HIS A 48 1.143 0.438 -0.875 1.00 0.00 C flip ATOM 691 CE1 HIS A 48 1.840 1.053 -2.806 1.00 0.00 C flip ATOM 692 NE2 HIS A 48 1.213 1.455 -1.715 1.00 0.00 N flip ATOM 0 H HIS A 48 3.144 -0.337 0.885 1.00 0.00 H new ATOM 0 HA HIS A 48 3.218 -3.243 0.322 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.685 -2.784 -1.480 1.00 0.00 H new ATOM 0 HB3 HIS A 48 1.037 -2.067 -0.019 1.00 0.00 H new ATOM 0 HD1 HIS A 48 2.677 -0.845 -3.342 1.00 0.00 H new ATOM 0 HD2 HIS A 48 0.685 0.466 0.103 1.00 0.00 H new ATOM 0 HE1 HIS A 48 2.048 1.664 -3.672 1.00 0.00 H new ATOM 700 N GLY A 49 5.515 -1.742 -0.495 1.00 0.00 N ATOM 701 CA GLY A 49 6.676 -1.527 -1.339 1.00 0.00 C ATOM 702 C GLY A 49 6.315 -0.905 -2.674 1.00 0.00 C ATOM 703 O GLY A 49 6.470 -1.532 -3.722 1.00 0.00 O ATOM 0 H GLY A 49 5.694 -1.669 0.506 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.384 -0.881 -0.820 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.179 -2.479 -1.509 1.00 0.00 H new ATOM 707 N CYS A 50 5.829 0.332 -2.636 1.00 0.00 N ATOM 708 CA CYS A 50 5.442 1.039 -3.851 1.00 0.00 C ATOM 709 C CYS A 50 6.522 0.912 -4.922 1.00 0.00 C ATOM 710 O CYS A 50 7.693 1.203 -4.677 1.00 0.00 O ATOM 711 CB CYS A 50 5.183 2.516 -3.545 1.00 0.00 C ATOM 712 SG CYS A 50 4.310 3.407 -4.873 1.00 0.00 S ATOM 0 H CYS A 50 5.694 0.865 -1.777 1.00 0.00 H new ATOM 0 HA CYS A 50 4.525 0.586 -4.229 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.599 2.589 -2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.136 3.010 -3.356 1.00 0.00 H new ATOM 0 HG CYS A 50 3.262 2.729 -5.234 1.00 0.00 H new