USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 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 Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot -42:sc= 1.05 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 155:sc= -0.094 (180deg=-0.411) USER MOD Single : A 36 ASN : amide:sc= -0.336 K(o=-0.34,f=-7.1!) USER MOD Single : A 42 ASN : amide:sc= -0.345 X(o=-0.35,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 11 -5.654 20.884 -11.878 1.00 0.00 N ATOM 144 CA GLY A 11 -5.218 20.266 -13.116 1.00 0.00 C ATOM 145 C GLY A 11 -3.711 20.124 -13.194 1.00 0.00 C ATOM 146 O GLY A 11 -3.193 19.374 -14.021 1.00 0.00 O ATOM 0 HA2 GLY A 11 -5.678 19.282 -13.209 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.568 20.862 -13.959 1.00 0.00 H new ATOM 150 N TYR A 12 -3.005 20.847 -12.332 1.00 0.00 N ATOM 151 CA TYR A 12 -1.548 20.802 -12.309 1.00 0.00 C ATOM 152 C TYR A 12 -1.052 19.445 -11.819 1.00 0.00 C ATOM 153 O TYR A 12 -1.779 18.711 -11.148 1.00 0.00 O ATOM 154 CB TYR A 12 -0.996 21.913 -11.414 1.00 0.00 C ATOM 155 CG TYR A 12 -1.067 23.287 -12.041 1.00 0.00 C ATOM 156 CD1 TYR A 12 -2.285 23.833 -12.428 1.00 0.00 C ATOM 157 CD2 TYR A 12 0.083 24.039 -12.248 1.00 0.00 C ATOM 158 CE1 TYR A 12 -2.355 25.088 -13.001 1.00 0.00 C ATOM 159 CE2 TYR A 12 0.022 25.295 -12.819 1.00 0.00 C ATOM 160 CZ TYR A 12 -1.199 25.815 -13.195 1.00 0.00 C ATOM 161 OH TYR A 12 -1.264 27.065 -13.766 1.00 0.00 O ATOM 0 H TYR A 12 -3.418 21.472 -11.640 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.190 20.953 -13.327 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.551 21.922 -10.476 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.042 21.688 -11.168 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.192 23.266 -12.278 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.041 23.634 -11.957 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.310 25.498 -13.296 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.925 25.867 -12.970 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.362 27.442 -13.831 1.00 0.00 H new ATOM 171 N PHE A 13 0.190 19.118 -12.159 1.00 0.00 N ATOM 172 CA PHE A 13 0.784 17.849 -11.754 1.00 0.00 C ATOM 173 C PHE A 13 2.281 18.006 -11.500 1.00 0.00 C ATOM 174 O PHE A 13 2.945 18.874 -12.067 1.00 0.00 O ATOM 175 CB PHE A 13 0.547 16.785 -12.827 1.00 0.00 C ATOM 176 CG PHE A 13 1.662 16.683 -13.828 1.00 0.00 C ATOM 177 CD1 PHE A 13 1.942 17.737 -14.683 1.00 0.00 C ATOM 178 CD2 PHE A 13 2.431 15.534 -13.913 1.00 0.00 C ATOM 179 CE1 PHE A 13 2.967 17.645 -15.605 1.00 0.00 C ATOM 180 CE2 PHE A 13 3.458 15.437 -14.833 1.00 0.00 C ATOM 181 CZ PHE A 13 3.727 16.494 -15.680 1.00 0.00 C ATOM 0 H PHE A 13 0.805 19.714 -12.714 1.00 0.00 H new ATOM 0 HA PHE A 13 0.307 17.533 -10.827 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.414 15.817 -12.344 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.382 17.010 -13.351 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.353 18.640 -14.628 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.226 14.704 -13.253 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.174 18.473 -16.267 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.050 14.535 -14.889 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.529 16.421 -16.399 1.00 0.00 H new ATOM 191 N PRO A 14 2.826 17.147 -10.626 1.00 0.00 N ATOM 192 CA PRO A 14 4.249 17.169 -10.277 1.00 0.00 C ATOM 193 C PRO A 14 5.136 16.712 -11.429 1.00 0.00 C ATOM 194 O PRO A 14 4.771 15.814 -12.189 1.00 0.00 O ATOM 195 CB PRO A 14 4.342 16.186 -9.107 1.00 0.00 C ATOM 196 CG PRO A 14 3.190 15.261 -9.296 1.00 0.00 C ATOM 197 CD PRO A 14 2.094 16.087 -9.913 1.00 0.00 C ATOM 0 HA PRO A 14 4.594 18.174 -10.036 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.289 15.646 -9.118 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.281 16.703 -8.150 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.461 14.427 -9.943 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.870 14.836 -8.345 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.480 15.496 -10.592 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.427 16.499 -9.156 1.00 0.00 H new ATOM 205 N CYS A 15 6.304 17.334 -11.554 1.00 0.00 N ATOM 206 CA CYS A 15 7.244 16.991 -12.614 1.00 0.00 C ATOM 207 C CYS A 15 7.934 15.662 -12.321 1.00 0.00 C ATOM 208 O CYS A 15 9.110 15.626 -11.961 1.00 0.00 O ATOM 209 CB CYS A 15 8.290 18.097 -12.773 1.00 0.00 C ATOM 210 SG CYS A 15 7.959 19.241 -14.152 1.00 0.00 S ATOM 0 H CYS A 15 6.622 18.079 -10.934 1.00 0.00 H new ATOM 0 HA CYS A 15 6.684 16.892 -13.544 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.343 18.668 -11.846 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.268 17.639 -12.922 1.00 0.00 H new ATOM 215 N GLY A 16 7.192 14.570 -12.477 1.00 0.00 N ATOM 216 CA GLY A 16 7.748 13.253 -12.225 1.00 0.00 C ATOM 217 C GLY A 16 8.147 13.060 -10.776 1.00 0.00 C ATOM 218 O GLY A 16 7.333 12.650 -9.950 1.00 0.00 O ATOM 0 H GLY A 16 6.216 14.574 -12.773 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.016 12.494 -12.501 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.620 13.102 -12.862 1.00 0.00 H new ATOM 222 N ASN A 17 9.406 13.355 -10.467 1.00 0.00 N ATOM 223 CA ASN A 17 9.913 13.209 -9.107 1.00 0.00 C ATOM 224 C ASN A 17 10.304 14.564 -8.524 1.00 0.00 C ATOM 225 O ASN A 17 10.365 14.733 -7.306 1.00 0.00 O ATOM 226 CB ASN A 17 11.118 12.266 -9.088 1.00 0.00 C ATOM 227 CG ASN A 17 10.747 10.864 -8.644 1.00 0.00 C ATOM 228 OD1 ASN A 17 10.572 10.604 -7.454 1.00 0.00 O ATOM 229 ND2 ASN A 17 10.627 9.953 -9.602 1.00 0.00 N ATOM 0 H ASN A 17 10.093 13.696 -11.139 1.00 0.00 H new ATOM 0 HA ASN A 17 9.118 12.785 -8.493 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.559 12.224 -10.084 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.879 12.667 -8.419 1.00 0.00 H new ATOM 0 HD21 ASN A 17 10.380 8.992 -9.364 1.00 0.00 H new ATOM 0 HD22 ASN A 17 10.781 10.214 -10.576 1.00 0.00 H new ATOM 236 N LEU A 18 10.568 15.525 -9.402 1.00 0.00 N ATOM 237 CA LEU A 18 10.953 16.866 -8.975 1.00 0.00 C ATOM 238 C LEU A 18 9.859 17.501 -8.122 1.00 0.00 C ATOM 239 O LEU A 18 8.805 16.905 -7.900 1.00 0.00 O ATOM 240 CB LEU A 18 11.241 17.747 -10.192 1.00 0.00 C ATOM 241 CG LEU A 18 12.685 17.742 -10.697 1.00 0.00 C ATOM 242 CD1 LEU A 18 12.809 18.566 -11.969 1.00 0.00 C ATOM 243 CD2 LEU A 18 13.627 18.269 -9.624 1.00 0.00 C ATOM 0 H LEU A 18 10.523 15.401 -10.413 1.00 0.00 H new ATOM 0 HA LEU A 18 11.857 16.783 -8.372 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.591 17.430 -11.007 1.00 0.00 H new ATOM 0 HB3 LEU A 18 10.967 18.773 -9.946 1.00 0.00 H new ATOM 0 HG LEU A 18 12.966 16.714 -10.926 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.843 18.551 -12.313 1.00 0.00 H new ATOM 0 HD12 LEU A 18 12.164 18.145 -12.740 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.509 19.594 -11.767 1.00 0.00 H new ATOM 0 HD21 LEU A 18 14.650 18.258 -10.001 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.347 19.290 -9.363 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.560 17.637 -8.738 1.00 0.00 H new ATOM 255 N THR A 19 10.116 18.716 -7.648 1.00 0.00 N ATOM 256 CA THR A 19 9.154 19.433 -6.821 1.00 0.00 C ATOM 257 C THR A 19 8.476 20.549 -7.607 1.00 0.00 C ATOM 258 O THR A 19 7.958 21.505 -7.029 1.00 0.00 O ATOM 259 CB THR A 19 9.825 20.035 -5.572 1.00 0.00 C ATOM 260 OG1 THR A 19 8.837 20.632 -4.724 1.00 0.00 O ATOM 261 CG2 THR A 19 10.861 21.078 -5.964 1.00 0.00 C ATOM 0 H THR A 19 10.983 19.224 -7.823 1.00 0.00 H new ATOM 0 HA THR A 19 8.404 18.706 -6.507 1.00 0.00 H new ATOM 0 HB THR A 19 10.327 19.231 -5.034 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.192 21.127 -5.271 1.00 0.00 H new ATOM 0 HG21 THR A 19 11.321 21.489 -5.066 1.00 0.00 H new ATOM 0 HG22 THR A 19 11.627 20.614 -6.585 1.00 0.00 H new ATOM 0 HG23 THR A 19 10.377 21.879 -6.523 1.00 0.00 H new ATOM 269 N LYS A 20 8.481 20.422 -8.930 1.00 0.00 N ATOM 270 CA LYS A 20 7.865 21.419 -9.797 1.00 0.00 C ATOM 271 C LYS A 20 6.471 20.977 -10.229 1.00 0.00 C ATOM 272 O LYS A 20 6.188 19.782 -10.322 1.00 0.00 O ATOM 273 CB LYS A 20 8.739 21.662 -11.030 1.00 0.00 C ATOM 274 CG LYS A 20 8.144 22.658 -12.011 1.00 0.00 C ATOM 275 CD LYS A 20 9.177 23.134 -13.018 1.00 0.00 C ATOM 276 CE LYS A 20 8.681 24.345 -13.794 1.00 0.00 C ATOM 277 NZ LYS A 20 9.634 25.487 -13.709 1.00 0.00 N ATOM 0 H LYS A 20 8.905 19.638 -9.425 1.00 0.00 H new ATOM 0 HA LYS A 20 7.775 22.348 -9.234 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.716 22.022 -10.707 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.902 20.714 -11.542 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.308 22.197 -12.537 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.745 23.513 -11.466 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.102 23.386 -12.500 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.410 22.326 -13.712 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.534 24.072 -14.839 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.710 24.653 -13.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.260 26.292 -14.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.755 25.765 -12.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.553 25.202 -14.103 1.00 0.00 H new ATOM 291 N CYS A 21 5.602 21.948 -10.493 1.00 0.00 N ATOM 292 CA CYS A 21 4.237 21.660 -10.916 1.00 0.00 C ATOM 293 C CYS A 21 3.918 22.357 -12.235 1.00 0.00 C ATOM 294 O CYS A 21 4.098 23.568 -12.369 1.00 0.00 O ATOM 295 CB CYS A 21 3.244 22.101 -9.839 1.00 0.00 C ATOM 296 SG CYS A 21 2.672 20.752 -8.757 1.00 0.00 S ATOM 0 H CYS A 21 5.820 22.942 -10.421 1.00 0.00 H new ATOM 0 HA CYS A 21 4.148 20.584 -11.064 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.709 22.872 -9.225 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.379 22.556 -10.322 1.00 0.00 H new ATOM 0 HG CYS A 21 1.838 21.224 -7.878 1.00 0.00 H new ATOM 301 N LEU A 22 3.442 21.585 -13.206 1.00 0.00 N ATOM 302 CA LEU A 22 3.097 22.128 -14.515 1.00 0.00 C ATOM 303 C LEU A 22 1.595 22.368 -14.626 1.00 0.00 C ATOM 304 O LEU A 22 0.791 21.775 -13.905 1.00 0.00 O ATOM 305 CB LEU A 22 3.555 21.175 -15.621 1.00 0.00 C ATOM 306 CG LEU A 22 5.018 21.299 -16.050 1.00 0.00 C ATOM 307 CD1 LEU A 22 5.571 19.943 -16.457 1.00 0.00 C ATOM 308 CD2 LEU A 22 5.156 22.298 -17.189 1.00 0.00 C ATOM 0 H LEU A 22 3.286 20.581 -13.111 1.00 0.00 H new ATOM 0 HA LEU A 22 3.609 23.083 -14.631 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.380 20.152 -15.287 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.926 21.337 -16.496 1.00 0.00 H new ATOM 0 HG LEU A 22 5.597 21.664 -15.201 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.613 20.051 -16.759 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.507 19.256 -15.613 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.990 19.549 -17.291 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.203 22.374 -17.482 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.565 21.962 -18.041 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.799 23.275 -16.862 1.00 0.00 H new ATOM 320 N PRO A 23 1.204 23.258 -15.550 1.00 0.00 N ATOM 321 CA PRO A 23 -0.204 23.595 -15.779 1.00 0.00 C ATOM 322 C PRO A 23 -0.979 22.446 -16.415 1.00 0.00 C ATOM 323 O PRO A 23 -0.393 21.452 -16.846 1.00 0.00 O ATOM 324 CB PRO A 23 -0.132 24.786 -16.737 1.00 0.00 C ATOM 325 CG PRO A 23 1.171 24.629 -17.441 1.00 0.00 C ATOM 326 CD PRO A 23 2.107 24.002 -16.444 1.00 0.00 C ATOM 0 HA PRO A 23 -0.728 23.810 -14.848 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.965 24.779 -17.440 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.179 25.732 -16.197 1.00 0.00 H new ATOM 0 HG2 PRO A 23 1.064 24.000 -18.325 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.550 25.593 -17.780 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.827 23.342 -16.928 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.679 24.755 -15.902 1.00 0.00 H new ATOM 334 N ARG A 24 -2.299 22.589 -16.472 1.00 0.00 N ATOM 335 CA ARG A 24 -3.155 21.562 -17.055 1.00 0.00 C ATOM 336 C ARG A 24 -3.056 21.572 -18.578 1.00 0.00 C ATOM 337 O ARG A 24 -3.281 20.554 -19.231 1.00 0.00 O ATOM 338 CB ARG A 24 -4.608 21.774 -16.626 1.00 0.00 C ATOM 339 CG ARG A 24 -5.265 22.980 -17.278 1.00 0.00 C ATOM 340 CD ARG A 24 -6.189 22.566 -18.412 1.00 0.00 C ATOM 341 NE ARG A 24 -7.389 21.893 -17.923 1.00 0.00 N ATOM 342 CZ ARG A 24 -8.311 21.365 -18.720 1.00 0.00 C ATOM 343 NH1 ARG A 24 -8.172 21.431 -20.036 1.00 0.00 N ATOM 344 NH2 ARG A 24 -9.376 20.768 -18.199 1.00 0.00 N ATOM 0 H ARG A 24 -2.799 23.406 -16.122 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.815 20.592 -16.692 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.184 20.881 -16.869 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.645 21.892 -15.543 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.831 23.536 -16.530 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.497 23.652 -17.660 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.476 23.447 -18.986 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.654 21.903 -19.092 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.527 21.825 -16.915 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.355 21.888 -20.440 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.882 21.024 -20.645 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.486 20.715 -17.186 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.084 20.363 -18.811 1.00 0.00 H new ATOM 358 N ALA A 25 -2.718 22.730 -19.136 1.00 0.00 N ATOM 359 CA ALA A 25 -2.588 22.873 -20.580 1.00 0.00 C ATOM 360 C ALA A 25 -1.383 22.097 -21.102 1.00 0.00 C ATOM 361 O ALA A 25 -1.244 21.883 -22.307 1.00 0.00 O ATOM 362 CB ALA A 25 -2.476 24.343 -20.958 1.00 0.00 C ATOM 0 H ALA A 25 -2.529 23.583 -18.609 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.483 22.458 -21.043 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.379 24.434 -22.040 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.369 24.873 -20.628 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.599 24.776 -20.478 1.00 0.00 H new ATOM 368 N PHE A 26 -0.513 21.680 -20.189 1.00 0.00 N ATOM 369 CA PHE A 26 0.682 20.929 -20.557 1.00 0.00 C ATOM 370 C PHE A 26 0.320 19.710 -21.401 1.00 0.00 C ATOM 371 O PHE A 26 1.137 19.212 -22.176 1.00 0.00 O ATOM 372 CB PHE A 26 1.441 20.489 -19.304 1.00 0.00 C ATOM 373 CG PHE A 26 1.016 19.144 -18.787 1.00 0.00 C ATOM 374 CD1 PHE A 26 -0.265 18.950 -18.296 1.00 0.00 C ATOM 375 CD2 PHE A 26 1.897 18.076 -18.792 1.00 0.00 C ATOM 376 CE1 PHE A 26 -0.660 17.713 -17.820 1.00 0.00 C ATOM 377 CE2 PHE A 26 1.508 16.837 -18.318 1.00 0.00 C ATOM 378 CZ PHE A 26 0.229 16.656 -17.830 1.00 0.00 C ATOM 0 H PHE A 26 -0.613 21.849 -19.188 1.00 0.00 H new ATOM 0 HA PHE A 26 1.322 21.582 -21.150 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.508 20.464 -19.525 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.296 21.233 -18.521 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.963 19.774 -18.285 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.899 18.212 -19.170 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.662 17.574 -17.441 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.204 16.011 -18.329 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.076 15.689 -17.457 1.00 0.00 H new ATOM 388 N HIS A 27 -0.911 19.234 -21.243 1.00 0.00 N ATOM 389 CA HIS A 27 -1.383 18.073 -21.990 1.00 0.00 C ATOM 390 C HIS A 27 -1.242 18.299 -23.492 1.00 0.00 C ATOM 391 O HIS A 27 -2.068 18.971 -24.110 1.00 0.00 O ATOM 392 CB HIS A 27 -2.842 17.775 -21.642 1.00 0.00 C ATOM 393 CG HIS A 27 -3.482 16.773 -22.553 1.00 0.00 C ATOM 394 ND1 HIS A 27 -3.197 15.424 -22.507 1.00 0.00 N ATOM 395 CD2 HIS A 27 -4.399 16.929 -23.536 1.00 0.00 C ATOM 396 CE1 HIS A 27 -3.910 14.794 -23.423 1.00 0.00 C ATOM 397 NE2 HIS A 27 -4.648 15.685 -24.062 1.00 0.00 N ATOM 0 H HIS A 27 -1.599 19.634 -20.605 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.768 17.217 -21.710 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.895 17.408 -20.617 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.412 18.703 -21.678 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.851 17.859 -23.849 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.893 13.732 -23.617 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.297 15.482 -24.822 1.00 0.00 H new ATOM 405 N CYS A 28 -0.189 17.733 -24.074 1.00 0.00 N ATOM 406 CA CYS A 28 0.062 17.874 -25.503 1.00 0.00 C ATOM 407 C CYS A 28 0.024 19.341 -25.921 1.00 0.00 C ATOM 408 O CYS A 28 -1.022 19.858 -26.315 1.00 0.00 O ATOM 409 CB CYS A 28 -0.970 17.077 -26.304 1.00 0.00 C ATOM 410 SG CYS A 28 -0.589 15.302 -26.451 1.00 0.00 S ATOM 0 H CYS A 28 0.504 17.173 -23.577 1.00 0.00 H new ATOM 0 HA CYS A 28 1.057 17.481 -25.712 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.946 17.190 -25.832 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.047 17.505 -27.304 1.00 0.00 H new ATOM 415 N ASP A 29 1.170 20.005 -25.832 1.00 0.00 N ATOM 416 CA ASP A 29 1.270 21.412 -26.202 1.00 0.00 C ATOM 417 C ASP A 29 2.111 21.585 -27.462 1.00 0.00 C ATOM 418 O ASP A 29 1.823 22.437 -28.302 1.00 0.00 O ATOM 419 CB ASP A 29 1.876 22.222 -25.054 1.00 0.00 C ATOM 420 CG ASP A 29 3.255 21.728 -24.663 1.00 0.00 C ATOM 421 OD1 ASP A 29 3.352 20.608 -24.120 1.00 0.00 O ATOM 422 OD2 ASP A 29 4.237 22.462 -24.901 1.00 0.00 O ATOM 0 H ASP A 29 2.044 19.592 -25.507 1.00 0.00 H new ATOM 0 HA ASP A 29 0.264 21.780 -26.405 1.00 0.00 H new ATOM 0 HB2 ASP A 29 1.938 23.270 -25.346 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.216 22.170 -24.188 1.00 0.00 H new ATOM 427 N GLY A 30 3.154 20.770 -27.588 1.00 0.00 N ATOM 428 CA GLY A 30 4.022 20.850 -28.748 1.00 0.00 C ATOM 429 C GLY A 30 5.451 20.454 -28.432 1.00 0.00 C ATOM 430 O GLY A 30 6.100 19.763 -29.218 1.00 0.00 O ATOM 0 H GLY A 30 3.413 20.056 -26.907 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.634 20.202 -29.534 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.008 21.867 -29.139 1.00 0.00 H new ATOM 434 N LYS A 31 5.943 20.892 -27.279 1.00 0.00 N ATOM 435 CA LYS A 31 7.304 20.580 -26.859 1.00 0.00 C ATOM 436 C LYS A 31 7.362 20.307 -25.359 1.00 0.00 C ATOM 437 O LYS A 31 6.337 20.313 -24.678 1.00 0.00 O ATOM 438 CB LYS A 31 8.246 21.732 -27.216 1.00 0.00 C ATOM 439 CG LYS A 31 8.034 22.281 -28.616 1.00 0.00 C ATOM 440 CD LYS A 31 9.346 22.709 -29.252 1.00 0.00 C ATOM 441 CE LYS A 31 9.901 21.627 -30.166 1.00 0.00 C ATOM 442 NZ LYS A 31 9.030 21.402 -31.353 1.00 0.00 N ATOM 0 H LYS A 31 5.419 21.465 -26.618 1.00 0.00 H new ATOM 0 HA LYS A 31 7.623 19.681 -27.386 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.110 22.538 -26.495 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.277 21.390 -27.121 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.558 21.522 -29.237 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.354 23.132 -28.575 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.193 23.625 -29.822 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.073 22.936 -28.472 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.900 21.909 -30.497 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.001 20.696 -29.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.598 21.009 -32.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.272 20.734 -31.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.611 22.306 -31.652 1.00 0.00 H new ATOM 456 N ASP A 32 8.567 20.071 -24.852 1.00 0.00 N ATOM 457 CA ASP A 32 8.759 19.798 -23.432 1.00 0.00 C ATOM 458 C ASP A 32 8.321 20.990 -22.587 1.00 0.00 C ATOM 459 O ASP A 32 8.612 22.140 -22.919 1.00 0.00 O ATOM 460 CB ASP A 32 10.225 19.466 -23.148 1.00 0.00 C ATOM 461 CG ASP A 32 11.135 20.666 -23.325 1.00 0.00 C ATOM 462 OD1 ASP A 32 11.564 20.921 -24.469 1.00 0.00 O ATOM 463 OD2 ASP A 32 11.419 21.349 -22.319 1.00 0.00 O ATOM 0 H ASP A 32 9.425 20.063 -25.403 1.00 0.00 H new ATOM 0 HA ASP A 32 8.143 18.940 -23.165 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.319 19.090 -22.129 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.549 18.666 -23.814 1.00 0.00 H new ATOM 468 N ASP A 33 7.621 20.708 -21.494 1.00 0.00 N ATOM 469 CA ASP A 33 7.143 21.757 -20.600 1.00 0.00 C ATOM 470 C ASP A 33 7.985 21.813 -19.329 1.00 0.00 C ATOM 471 O ASP A 33 8.202 22.884 -18.763 1.00 0.00 O ATOM 472 CB ASP A 33 5.674 21.523 -20.244 1.00 0.00 C ATOM 473 CG ASP A 33 4.834 21.167 -21.455 1.00 0.00 C ATOM 474 OD1 ASP A 33 5.074 21.748 -22.535 1.00 0.00 O ATOM 475 OD2 ASP A 33 3.938 20.308 -21.323 1.00 0.00 O ATOM 0 H ASP A 33 7.372 19.762 -21.205 1.00 0.00 H new ATOM 0 HA ASP A 33 7.235 22.712 -21.118 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.605 20.721 -19.509 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.269 22.420 -19.776 1.00 0.00 H new ATOM 480 N CYS A 34 8.455 20.652 -18.885 1.00 0.00 N ATOM 481 CA CYS A 34 9.272 20.568 -17.680 1.00 0.00 C ATOM 482 C CYS A 34 10.734 20.873 -17.992 1.00 0.00 C ATOM 483 O CYS A 34 11.274 21.888 -17.554 1.00 0.00 O ATOM 484 CB CYS A 34 9.152 19.177 -17.055 1.00 0.00 C ATOM 485 SG CYS A 34 9.596 19.115 -15.289 1.00 0.00 S ATOM 0 H CYS A 34 8.284 19.756 -19.342 1.00 0.00 H new ATOM 0 HA CYS A 34 8.908 21.311 -16.971 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.128 18.824 -17.174 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.793 18.487 -17.604 1.00 0.00 H new ATOM 490 N GLY A 35 11.369 19.987 -18.753 1.00 0.00 N ATOM 491 CA GLY A 35 12.762 20.180 -19.110 1.00 0.00 C ATOM 492 C GLY A 35 13.629 18.998 -18.723 1.00 0.00 C ATOM 493 O GLY A 35 14.758 18.867 -19.194 1.00 0.00 O ATOM 0 H GLY A 35 10.944 19.139 -19.128 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.839 20.347 -20.184 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.138 21.078 -18.620 1.00 0.00 H new ATOM 497 N ASN A 36 13.100 18.135 -17.861 1.00 0.00 N ATOM 498 CA ASN A 36 13.834 16.959 -17.409 1.00 0.00 C ATOM 499 C ASN A 36 13.478 15.738 -18.252 1.00 0.00 C ATOM 500 O ASN A 36 14.300 14.844 -18.446 1.00 0.00 O ATOM 501 CB ASN A 36 13.534 16.681 -15.935 1.00 0.00 C ATOM 502 CG ASN A 36 12.104 16.229 -15.712 1.00 0.00 C ATOM 503 OD1 ASN A 36 11.186 16.671 -16.404 1.00 0.00 O ATOM 504 ND2 ASN A 36 11.907 15.346 -14.740 1.00 0.00 N ATOM 0 H ASN A 36 12.166 18.228 -17.462 1.00 0.00 H new ATOM 0 HA ASN A 36 14.899 17.159 -17.524 1.00 0.00 H new ATOM 0 HB2 ASN A 36 14.216 15.915 -15.566 1.00 0.00 H new ATOM 0 HB3 ASN A 36 13.722 17.583 -15.352 1.00 0.00 H new ATOM 0 HD21 ASN A 36 10.966 15.007 -14.542 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.697 15.007 -14.191 1.00 0.00 H new ATOM 511 N GLY A 37 12.246 15.709 -18.751 1.00 0.00 N ATOM 512 CA GLY A 37 11.803 14.594 -19.567 1.00 0.00 C ATOM 513 C GLY A 37 10.764 13.741 -18.868 1.00 0.00 C ATOM 514 O GLY A 37 10.845 12.513 -18.887 1.00 0.00 O ATOM 0 H GLY A 37 11.547 16.437 -18.605 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.388 14.973 -20.501 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.661 13.975 -19.828 1.00 0.00 H new ATOM 518 N ALA A 38 9.785 14.392 -18.248 1.00 0.00 N ATOM 519 CA ALA A 38 8.726 13.685 -17.540 1.00 0.00 C ATOM 520 C ALA A 38 7.353 14.065 -18.084 1.00 0.00 C ATOM 521 O ALA A 38 6.553 13.198 -18.439 1.00 0.00 O ATOM 522 CB ALA A 38 8.803 13.975 -16.048 1.00 0.00 C ATOM 0 H ALA A 38 9.704 15.408 -18.222 1.00 0.00 H new ATOM 0 HA ALA A 38 8.868 12.616 -17.699 1.00 0.00 H new ATOM 0 HB1 ALA A 38 8.006 13.440 -15.532 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.769 13.647 -15.663 1.00 0.00 H new ATOM 0 HB3 ALA A 38 8.690 15.046 -15.879 1.00 0.00 H new ATOM 528 N ASP A 39 7.086 15.365 -18.146 1.00 0.00 N ATOM 529 CA ASP A 39 5.809 15.860 -18.647 1.00 0.00 C ATOM 530 C ASP A 39 5.604 15.457 -20.105 1.00 0.00 C ATOM 531 O ASP A 39 4.472 15.325 -20.568 1.00 0.00 O ATOM 532 CB ASP A 39 5.738 17.381 -18.511 1.00 0.00 C ATOM 533 CG ASP A 39 6.458 18.097 -19.637 1.00 0.00 C ATOM 534 OD1 ASP A 39 7.707 18.116 -19.627 1.00 0.00 O ATOM 535 OD2 ASP A 39 5.772 18.639 -20.529 1.00 0.00 O ATOM 0 H ASP A 39 7.737 16.095 -17.856 1.00 0.00 H new ATOM 0 HA ASP A 39 5.015 15.412 -18.050 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.694 17.693 -18.495 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.174 17.678 -17.557 1.00 0.00 H new ATOM 540 N GLU A 40 6.708 15.265 -20.821 1.00 0.00 N ATOM 541 CA GLU A 40 6.648 14.880 -22.226 1.00 0.00 C ATOM 542 C GLU A 40 5.784 13.636 -22.413 1.00 0.00 C ATOM 543 O GLU A 40 5.077 13.504 -23.411 1.00 0.00 O ATOM 544 CB GLU A 40 8.056 14.622 -22.767 1.00 0.00 C ATOM 545 CG GLU A 40 8.833 15.892 -23.072 1.00 0.00 C ATOM 546 CD GLU A 40 8.322 16.606 -24.309 1.00 0.00 C ATOM 547 OE1 GLU A 40 7.197 17.144 -24.262 1.00 0.00 O ATOM 548 OE2 GLU A 40 9.050 16.626 -25.324 1.00 0.00 O ATOM 0 H GLU A 40 7.653 15.370 -20.452 1.00 0.00 H new ATOM 0 HA GLU A 40 6.197 15.702 -22.783 1.00 0.00 H new ATOM 0 HB2 GLU A 40 8.613 14.031 -22.040 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.983 14.024 -23.675 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.771 16.565 -22.217 1.00 0.00 H new ATOM 0 HG3 GLU A 40 9.886 15.645 -23.208 1.00 0.00 H new ATOM 555 N GLU A 41 5.849 12.727 -21.445 1.00 0.00 N ATOM 556 CA GLU A 41 5.074 11.493 -21.503 1.00 0.00 C ATOM 557 C GLU A 41 3.587 11.774 -21.302 1.00 0.00 C ATOM 558 O GLU A 41 3.160 12.928 -21.287 1.00 0.00 O ATOM 559 CB GLU A 41 5.565 10.505 -20.444 1.00 0.00 C ATOM 560 CG GLU A 41 7.075 10.334 -20.425 1.00 0.00 C ATOM 561 CD GLU A 41 7.607 9.708 -21.699 1.00 0.00 C ATOM 562 OE1 GLU A 41 6.795 9.166 -22.477 1.00 0.00 O ATOM 563 OE2 GLU A 41 8.836 9.759 -21.917 1.00 0.00 O ATOM 0 H GLU A 41 6.430 12.822 -20.612 1.00 0.00 H new ATOM 0 HA GLU A 41 5.213 11.054 -22.491 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.234 10.843 -19.462 1.00 0.00 H new ATOM 0 HB3 GLU A 41 5.100 9.535 -20.621 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.545 11.306 -20.279 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.356 9.713 -19.575 1.00 0.00 H new ATOM 570 N ASN A 42 2.805 10.711 -21.148 1.00 0.00 N ATOM 571 CA ASN A 42 1.367 10.842 -20.949 1.00 0.00 C ATOM 572 C ASN A 42 0.704 11.472 -22.170 1.00 0.00 C ATOM 573 O ASN A 42 -0.420 11.970 -22.093 1.00 0.00 O ATOM 574 CB ASN A 42 1.078 11.686 -19.706 1.00 0.00 C ATOM 575 CG ASN A 42 2.082 11.442 -18.596 1.00 0.00 C ATOM 576 OD1 ASN A 42 2.970 12.261 -18.356 1.00 0.00 O ATOM 577 ND2 ASN A 42 1.946 10.311 -17.913 1.00 0.00 N ATOM 0 H ASN A 42 3.143 9.749 -21.157 1.00 0.00 H new ATOM 0 HA ASN A 42 0.953 9.844 -20.807 1.00 0.00 H new ATOM 0 HB2 ASN A 42 1.089 12.742 -19.976 1.00 0.00 H new ATOM 0 HB3 ASN A 42 0.076 11.460 -19.342 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.592 10.092 -17.155 1.00 0.00 H new ATOM 0 HD22 ASN A 42 1.195 9.661 -18.147 1.00 0.00 H new ATOM 584 N CYS A 43 1.406 11.446 -23.298 1.00 0.00 N ATOM 585 CA CYS A 43 0.888 12.014 -24.536 1.00 0.00 C ATOM 586 C CYS A 43 1.519 11.340 -25.750 1.00 0.00 C ATOM 587 O CYS A 43 1.575 11.917 -26.835 1.00 0.00 O ATOM 588 CB CYS A 43 1.151 13.520 -24.581 1.00 0.00 C ATOM 589 SG CYS A 43 -0.359 14.539 -24.625 1.00 0.00 S ATOM 0 H CYS A 43 2.337 11.037 -23.380 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.188 11.839 -24.564 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.741 13.801 -23.708 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.755 13.746 -25.460 1.00 0.00 H new ATOM 594 N GLY A 44 1.995 10.113 -25.558 1.00 0.00 N ATOM 595 CA GLY A 44 2.616 9.380 -26.646 1.00 0.00 C ATOM 596 C GLY A 44 3.992 8.858 -26.282 1.00 0.00 C ATOM 597 O GLY A 44 4.697 9.512 -25.514 1.00 0.00 O ATOM 0 H GLY A 44 1.962 9.614 -24.669 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.976 8.544 -26.928 1.00 0.00 H new ATOM 0 HA3 GLY A 44 2.696 10.029 -27.518 1.00 0.00 H new