USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 229 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 379 CYS SG : rot 121:sc= 0.84 USER MOD Set 1.2: A 385 CYS SG : rot 110:sc= 0.324 USER MOD Set 1.3: A 392 HIS : no HE2:sc= -1.3 K(o=-0.84,f=-2.3) USER MOD Set 1.4: A 398 HIS : no HE2:sc= -0.704 K(o=-0.84,f=-1.9) USER MOD Set 2.1: A 378 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 404 TYR OH : rot 180:sc= 0 USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 377 THR OG1 : rot 180:sc=-0.00508 USER MOD Single : A 380 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 381 TYR OH : rot 180:sc= -0.458 USER MOD Single : A 384 ASN : amide:sc= -0.0449 X(o=-0.045,f=0) USER MOD Single : A 386 TYR OH : rot 180:sc= 0 USER MOD Single : A 388 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 389 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 394 GLN : amide:sc= -0.87 K(o=-0.87,f=-2.3!) USER MOD Single : A 395 HIS : no HD1:sc= -1.37 K(o=-1.4,f=-2.2) USER MOD Single : A 397 SER OG : rot 120:sc= -0.116 USER MOD Single : A 402 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N VAL A 374 -4.102 5.891 -11.309 1.00 0.00 N ATOM 138 CA VAL A 374 -5.305 6.159 -10.471 1.00 0.00 C ATOM 139 C VAL A 374 -4.880 6.474 -9.026 1.00 0.00 C ATOM 140 O VAL A 374 -3.779 6.156 -8.618 1.00 0.00 O ATOM 141 CB VAL A 374 -6.127 4.866 -10.528 1.00 0.00 C ATOM 142 CG1 VAL A 374 -7.407 5.027 -9.704 1.00 0.00 C ATOM 143 CG2 VAL A 374 -6.501 4.554 -11.981 1.00 0.00 C ATOM 0 HA VAL A 374 -5.878 7.016 -10.826 1.00 0.00 H new ATOM 0 HB VAL A 374 -5.531 4.050 -10.120 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -7.987 4.105 -9.748 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -7.148 5.243 -8.668 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -7.999 5.848 -10.108 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -7.085 3.634 -12.017 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -7.091 5.375 -12.389 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -5.593 4.431 -12.572 1.00 0.00 H new ATOM 153 N LYS A 375 -5.745 7.088 -8.248 1.00 0.00 N ATOM 154 CA LYS A 375 -5.381 7.409 -6.825 1.00 0.00 C ATOM 155 C LYS A 375 -5.775 6.231 -5.918 1.00 0.00 C ATOM 156 O LYS A 375 -6.904 6.126 -5.477 1.00 0.00 O ATOM 157 CB LYS A 375 -6.182 8.662 -6.446 1.00 0.00 C ATOM 158 CG LYS A 375 -5.453 9.913 -6.940 1.00 0.00 C ATOM 159 CD LYS A 375 -5.753 10.124 -8.426 1.00 0.00 C ATOM 160 CE LYS A 375 -5.373 11.552 -8.828 1.00 0.00 C ATOM 161 NZ LYS A 375 -5.936 11.727 -10.197 1.00 0.00 N ATOM 0 H LYS A 375 -6.680 7.379 -8.533 1.00 0.00 H new ATOM 0 HA LYS A 375 -4.311 7.580 -6.710 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -7.179 8.614 -6.885 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -6.311 8.709 -5.365 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -5.772 10.783 -6.366 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -4.379 9.806 -6.786 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -5.194 9.406 -9.026 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -6.811 9.949 -8.622 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -5.789 12.282 -8.133 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -4.292 11.689 -8.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -5.717 12.683 -10.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -5.517 11.023 -10.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -6.967 11.597 -10.167 1.00 0.00 H new ATOM 175 N ARG A 376 -4.836 5.360 -5.630 1.00 0.00 N ATOM 176 CA ARG A 376 -5.144 4.203 -4.740 1.00 0.00 C ATOM 177 C ARG A 376 -5.241 4.689 -3.292 1.00 0.00 C ATOM 178 O ARG A 376 -4.614 5.660 -2.916 1.00 0.00 O ATOM 179 CB ARG A 376 -4.014 3.165 -4.905 1.00 0.00 C ATOM 180 CG ARG A 376 -4.466 2.041 -5.851 1.00 0.00 C ATOM 181 CD ARG A 376 -5.743 1.364 -5.302 1.00 0.00 C ATOM 182 NE ARG A 376 -6.878 1.795 -6.199 1.00 0.00 N ATOM 183 CZ ARG A 376 -7.987 1.073 -6.295 1.00 0.00 C ATOM 184 NH1 ARG A 376 -8.152 -0.033 -5.603 1.00 0.00 N ATOM 185 NH2 ARG A 376 -8.949 1.472 -7.086 1.00 0.00 N ATOM 0 H ARG A 376 -3.876 5.403 -5.972 1.00 0.00 H new ATOM 0 HA ARG A 376 -6.097 3.745 -5.004 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -3.121 3.648 -5.301 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -3.747 2.749 -3.934 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -4.659 2.447 -6.844 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -3.671 1.303 -5.957 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -5.638 0.279 -5.304 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -5.928 1.665 -4.271 1.00 0.00 H new ATOM 0 HE ARG A 376 -6.791 2.655 -6.740 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -7.417 -0.355 -4.973 1.00 0.00 H new ATOM 0 HH12 ARG A 376 -9.015 -0.569 -5.696 1.00 0.00 H new ATOM 0 HH21 ARG A 376 -8.844 2.332 -7.623 1.00 0.00 H new ATOM 0 HH22 ARG A 376 -9.805 0.923 -7.166 1.00 0.00 H new ATOM 199 N THR A 377 -6.039 4.031 -2.481 1.00 0.00 N ATOM 200 CA THR A 377 -6.187 4.479 -1.056 1.00 0.00 C ATOM 201 C THR A 377 -4.958 4.054 -0.236 1.00 0.00 C ATOM 202 O THR A 377 -4.044 3.477 -0.766 1.00 0.00 O ATOM 203 CB THR A 377 -7.482 3.821 -0.550 1.00 0.00 C ATOM 204 OG1 THR A 377 -7.829 4.362 0.716 1.00 0.00 O ATOM 205 CG2 THR A 377 -7.308 2.303 -0.433 1.00 0.00 C ATOM 0 H THR A 377 -6.589 3.212 -2.740 1.00 0.00 H new ATOM 0 HA THR A 377 -6.248 5.563 -0.962 1.00 0.00 H new ATOM 0 HB THR A 377 -8.278 4.025 -1.266 1.00 0.00 H new ATOM 0 HG1 THR A 377 -8.655 3.943 1.036 1.00 0.00 H new ATOM 0 HG21 THR A 377 -8.235 1.857 -0.074 1.00 0.00 H new ATOM 0 HG22 THR A 377 -7.061 1.889 -1.410 1.00 0.00 H new ATOM 0 HG23 THR A 377 -6.503 2.082 0.268 1.00 0.00 H new ATOM 213 N SER A 378 -4.917 4.357 1.040 1.00 0.00 N ATOM 214 CA SER A 378 -3.713 3.974 1.854 1.00 0.00 C ATOM 215 C SER A 378 -3.961 2.660 2.611 1.00 0.00 C ATOM 216 O SER A 378 -4.949 2.511 3.304 1.00 0.00 O ATOM 217 CB SER A 378 -3.467 5.137 2.824 1.00 0.00 C ATOM 218 OG SER A 378 -3.222 4.639 4.134 1.00 0.00 O ATOM 0 H SER A 378 -5.653 4.846 1.550 1.00 0.00 H new ATOM 0 HA SER A 378 -2.842 3.803 1.221 1.00 0.00 H new ATOM 0 HB2 SER A 378 -2.616 5.728 2.486 1.00 0.00 H new ATOM 0 HB3 SER A 378 -4.332 5.801 2.835 1.00 0.00 H new ATOM 0 HG SER A 378 -3.065 5.389 4.745 1.00 0.00 H new ATOM 224 N CYS A 379 -3.075 1.697 2.455 1.00 0.00 N ATOM 225 CA CYS A 379 -3.247 0.360 3.135 1.00 0.00 C ATOM 226 C CYS A 379 -3.661 0.503 4.608 1.00 0.00 C ATOM 227 O CYS A 379 -3.235 1.414 5.291 1.00 0.00 O ATOM 228 CB CYS A 379 -1.870 -0.318 3.067 1.00 0.00 C ATOM 229 SG CYS A 379 -2.054 -2.103 3.248 1.00 0.00 S ATOM 0 H CYS A 379 -2.234 1.778 1.883 1.00 0.00 H new ATOM 0 HA CYS A 379 -4.034 -0.211 2.642 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.388 -0.088 2.117 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.224 0.071 3.854 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.577 -2.697 2.195 1.00 0.00 H new ATOM 234 N MET A 380 -4.483 -0.407 5.105 1.00 0.00 N ATOM 235 CA MET A 380 -4.914 -0.331 6.553 1.00 0.00 C ATOM 236 C MET A 380 -3.696 -0.147 7.485 1.00 0.00 C ATOM 237 O MET A 380 -3.819 0.441 8.543 1.00 0.00 O ATOM 238 CB MET A 380 -5.633 -1.656 6.874 1.00 0.00 C ATOM 239 CG MET A 380 -4.691 -2.839 6.627 1.00 0.00 C ATOM 240 SD MET A 380 -5.365 -4.322 7.419 1.00 0.00 S ATOM 241 CE MET A 380 -6.374 -4.887 6.028 1.00 0.00 C ATOM 0 H MET A 380 -4.870 -1.190 4.578 1.00 0.00 H new ATOM 0 HA MET A 380 -5.571 0.525 6.711 1.00 0.00 H new ATOM 0 HB2 MET A 380 -5.965 -1.656 7.912 1.00 0.00 H new ATOM 0 HB3 MET A 380 -6.524 -1.755 6.254 1.00 0.00 H new ATOM 0 HG2 MET A 380 -4.573 -3.007 5.556 1.00 0.00 H new ATOM 0 HG3 MET A 380 -3.701 -2.619 7.026 1.00 0.00 H new ATOM 0 HE1 MET A 380 -6.889 -5.808 6.302 1.00 0.00 H new ATOM 0 HE2 MET A 380 -7.108 -4.122 5.777 1.00 0.00 H new ATOM 0 HE3 MET A 380 -5.734 -5.073 5.166 1.00 0.00 H new ATOM 251 N TYR A 381 -2.520 -0.621 7.102 1.00 0.00 N ATOM 252 CA TYR A 381 -1.326 -0.434 7.984 1.00 0.00 C ATOM 253 C TYR A 381 -0.638 0.918 7.712 1.00 0.00 C ATOM 254 O TYR A 381 0.049 1.429 8.577 1.00 0.00 O ATOM 255 CB TYR A 381 -0.380 -1.606 7.687 1.00 0.00 C ATOM 256 CG TYR A 381 -1.074 -2.892 8.066 1.00 0.00 C ATOM 257 CD1 TYR A 381 -1.417 -3.138 9.424 1.00 0.00 C ATOM 258 CD2 TYR A 381 -1.395 -3.849 7.067 1.00 0.00 C ATOM 259 CE1 TYR A 381 -2.084 -4.340 9.781 1.00 0.00 C ATOM 260 CE2 TYR A 381 -2.059 -5.053 7.426 1.00 0.00 C ATOM 261 CZ TYR A 381 -2.405 -5.298 8.783 1.00 0.00 C ATOM 262 OH TYR A 381 -3.056 -6.464 9.133 1.00 0.00 O ATOM 0 H TYR A 381 -2.346 -1.120 6.230 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.616 -0.422 9.035 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.112 -1.618 6.631 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.547 -1.496 8.250 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -1.170 -2.411 10.184 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -1.135 -3.662 6.036 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -2.347 -4.526 10.812 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -2.301 -5.783 6.667 1.00 0.00 H new ATOM 0 HH TYR A 381 -3.202 -7.010 8.333 1.00 0.00 H new ATOM 272 N GLY A 382 -0.815 1.526 6.546 1.00 0.00 N ATOM 273 CA GLY A 382 -0.164 2.849 6.290 1.00 0.00 C ATOM 274 C GLY A 382 1.368 2.721 6.334 1.00 0.00 C ATOM 275 O GLY A 382 2.005 2.563 5.313 1.00 0.00 O ATOM 0 H GLY A 382 -1.376 1.161 5.777 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.474 3.230 5.317 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.495 3.572 7.035 1.00 0.00 H new ATOM 279 N ALA A 383 1.964 2.794 7.505 1.00 0.00 N ATOM 280 CA ALA A 383 3.456 2.691 7.590 1.00 0.00 C ATOM 281 C ALA A 383 3.925 1.325 8.129 1.00 0.00 C ATOM 282 O ALA A 383 5.111 1.048 8.107 1.00 0.00 O ATOM 283 CB ALA A 383 3.885 3.807 8.550 1.00 0.00 C ATOM 0 H ALA A 383 1.485 2.919 8.397 1.00 0.00 H new ATOM 0 HA ALA A 383 3.900 2.788 6.599 1.00 0.00 H new ATOM 0 HB1 ALA A 383 4.969 3.794 8.662 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.573 4.772 8.149 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.418 3.650 9.522 1.00 0.00 H new ATOM 289 N ASN A 384 3.046 0.476 8.636 1.00 0.00 N ATOM 290 CA ASN A 384 3.533 -0.831 9.180 1.00 0.00 C ATOM 291 C ASN A 384 3.064 -2.044 8.356 1.00 0.00 C ATOM 292 O ASN A 384 3.086 -3.151 8.862 1.00 0.00 O ATOM 293 CB ASN A 384 2.962 -0.903 10.598 1.00 0.00 C ATOM 294 CG ASN A 384 3.697 0.105 11.490 1.00 0.00 C ATOM 295 OD1 ASN A 384 4.637 -0.250 12.173 1.00 0.00 O ATOM 296 ND2 ASN A 384 3.309 1.357 11.517 1.00 0.00 N ATOM 0 H ASN A 384 2.040 0.632 8.693 1.00 0.00 H new ATOM 0 HA ASN A 384 4.622 -0.872 9.150 1.00 0.00 H new ATOM 0 HB2 ASN A 384 1.894 -0.684 10.584 1.00 0.00 H new ATOM 0 HB3 ASN A 384 3.075 -1.911 10.998 1.00 0.00 H new ATOM 0 HD21 ASN A 384 3.796 2.029 12.110 1.00 0.00 H new ATOM 0 HD22 ASN A 384 2.520 1.659 10.945 1.00 0.00 H new ATOM 303 N CYS A 385 2.635 -1.876 7.108 1.00 0.00 N ATOM 304 CA CYS A 385 2.175 -3.078 6.299 1.00 0.00 C ATOM 305 C CYS A 385 3.210 -4.223 6.406 1.00 0.00 C ATOM 306 O CYS A 385 4.403 -3.990 6.367 1.00 0.00 O ATOM 307 CB CYS A 385 2.038 -2.602 4.833 1.00 0.00 C ATOM 308 SG CYS A 385 1.219 -3.881 3.838 1.00 0.00 S ATOM 0 H CYS A 385 2.584 -0.980 6.624 1.00 0.00 H new ATOM 0 HA CYS A 385 1.226 -3.463 6.671 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.463 -1.677 4.795 1.00 0.00 H new ATOM 0 HB3 CYS A 385 3.023 -2.383 4.420 1.00 0.00 H new ATOM 0 HG CYS A 385 0.029 -3.477 3.507 1.00 0.00 H new ATOM 313 N TYR A 386 2.755 -5.451 6.538 1.00 0.00 N ATOM 314 CA TYR A 386 3.722 -6.593 6.643 1.00 0.00 C ATOM 315 C TYR A 386 3.584 -7.558 5.451 1.00 0.00 C ATOM 316 O TYR A 386 4.579 -8.025 4.928 1.00 0.00 O ATOM 317 CB TYR A 386 3.430 -7.289 7.985 1.00 0.00 C ATOM 318 CG TYR A 386 2.082 -7.973 7.965 1.00 0.00 C ATOM 319 CD1 TYR A 386 1.956 -9.279 7.416 1.00 0.00 C ATOM 320 CD2 TYR A 386 0.944 -7.315 8.498 1.00 0.00 C ATOM 321 CE1 TYR A 386 0.690 -9.923 7.400 1.00 0.00 C ATOM 322 CE2 TYR A 386 -0.322 -7.959 8.481 1.00 0.00 C ATOM 323 CZ TYR A 386 -0.449 -9.263 7.932 1.00 0.00 C ATOM 324 OH TYR A 386 -1.680 -9.887 7.915 1.00 0.00 O ATOM 0 H TYR A 386 1.769 -5.708 6.577 1.00 0.00 H new ATOM 0 HA TYR A 386 4.752 -6.239 6.612 1.00 0.00 H new ATOM 0 HB2 TYR A 386 4.209 -8.022 8.195 1.00 0.00 H new ATOM 0 HB3 TYR A 386 3.457 -6.556 8.791 1.00 0.00 H new ATOM 0 HD1 TYR A 386 2.823 -9.781 7.011 1.00 0.00 H new ATOM 0 HD2 TYR A 386 1.040 -6.324 8.917 1.00 0.00 H new ATOM 0 HE1 TYR A 386 0.594 -10.915 6.983 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -1.188 -7.457 8.886 1.00 0.00 H new ATOM 0 HH TYR A 386 -2.351 -9.298 8.318 1.00 0.00 H new ATOM 334 N ARG A 387 2.379 -7.858 5.004 1.00 0.00 N ATOM 335 CA ARG A 387 2.242 -8.789 3.834 1.00 0.00 C ATOM 336 C ARG A 387 2.710 -8.069 2.559 1.00 0.00 C ATOM 337 O ARG A 387 2.816 -6.857 2.542 1.00 0.00 O ATOM 338 CB ARG A 387 0.751 -9.182 3.746 1.00 0.00 C ATOM 339 CG ARG A 387 -0.112 -7.945 3.446 1.00 0.00 C ATOM 340 CD ARG A 387 -0.642 -8.021 2.013 1.00 0.00 C ATOM 341 NE ARG A 387 -1.677 -9.100 2.038 1.00 0.00 N ATOM 342 CZ ARG A 387 -2.853 -8.914 2.616 1.00 0.00 C ATOM 343 NH1 ARG A 387 -3.154 -7.781 3.210 1.00 0.00 N ATOM 344 NH2 ARG A 387 -3.740 -9.875 2.602 1.00 0.00 N ATOM 0 H ARG A 387 1.504 -7.506 5.391 1.00 0.00 H new ATOM 0 HA ARG A 387 2.853 -9.684 3.949 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.611 -9.929 2.965 1.00 0.00 H new ATOM 0 HB3 ARG A 387 0.432 -9.637 4.684 1.00 0.00 H new ATOM 0 HG2 ARG A 387 -0.943 -7.890 4.149 1.00 0.00 H new ATOM 0 HG3 ARG A 387 0.477 -7.038 3.578 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -1.072 -7.069 1.701 1.00 0.00 H new ATOM 0 HD3 ARG A 387 0.156 -8.257 1.309 1.00 0.00 H new ATOM 0 HE ARG A 387 -1.472 -9.998 1.600 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -2.474 -7.021 3.233 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -4.067 -7.662 3.648 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -3.524 -10.762 2.147 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -4.648 -9.737 3.046 1.00 0.00 H new ATOM 358 N LYS A 388 2.997 -8.793 1.498 1.00 0.00 N ATOM 359 CA LYS A 388 3.466 -8.116 0.248 1.00 0.00 C ATOM 360 C LYS A 388 3.183 -8.982 -0.992 1.00 0.00 C ATOM 361 O LYS A 388 3.873 -9.950 -1.250 1.00 0.00 O ATOM 362 CB LYS A 388 4.975 -7.911 0.439 1.00 0.00 C ATOM 363 CG LYS A 388 5.675 -9.257 0.667 1.00 0.00 C ATOM 364 CD LYS A 388 6.995 -9.029 1.404 1.00 0.00 C ATOM 365 CE LYS A 388 7.957 -10.178 1.086 1.00 0.00 C ATOM 366 NZ LYS A 388 8.642 -9.772 -0.174 1.00 0.00 N ATOM 0 H LYS A 388 2.927 -9.809 1.446 1.00 0.00 H new ATOM 0 HA LYS A 388 2.946 -7.172 0.084 1.00 0.00 H new ATOM 0 HB2 LYS A 388 5.395 -7.420 -0.439 1.00 0.00 H new ATOM 0 HB3 LYS A 388 5.154 -7.253 1.289 1.00 0.00 H new ATOM 0 HG2 LYS A 388 5.032 -9.919 1.247 1.00 0.00 H new ATOM 0 HG3 LYS A 388 5.860 -9.749 -0.288 1.00 0.00 H new ATOM 0 HD2 LYS A 388 7.434 -8.078 1.102 1.00 0.00 H new ATOM 0 HD3 LYS A 388 6.820 -8.973 2.478 1.00 0.00 H new ATOM 0 HE2 LYS A 388 8.673 -10.328 1.894 1.00 0.00 H new ATOM 0 HE3 LYS A 388 7.420 -11.118 0.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 9.318 -10.511 -0.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 7.936 -9.644 -0.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 9.151 -8.878 -0.020 1.00 0.00 H new ATOM 380 N ASN A 389 2.174 -8.639 -1.768 1.00 0.00 N ATOM 381 CA ASN A 389 1.860 -9.441 -2.988 1.00 0.00 C ATOM 382 C ASN A 389 2.073 -8.584 -4.246 1.00 0.00 C ATOM 383 O ASN A 389 2.165 -7.376 -4.151 1.00 0.00 O ATOM 384 CB ASN A 389 0.380 -9.813 -2.849 1.00 0.00 C ATOM 385 CG ASN A 389 0.247 -11.223 -2.259 1.00 0.00 C ATOM 386 OD1 ASN A 389 0.932 -11.561 -1.314 1.00 0.00 O ATOM 387 ND2 ASN A 389 -0.612 -12.067 -2.777 1.00 0.00 N ATOM 0 H ASN A 389 1.561 -7.841 -1.605 1.00 0.00 H new ATOM 0 HA ASN A 389 2.497 -10.321 -3.080 1.00 0.00 H new ATOM 0 HB2 ASN A 389 -0.126 -9.092 -2.207 1.00 0.00 H new ATOM 0 HB3 ASN A 389 -0.107 -9.770 -3.823 1.00 0.00 H new ATOM 0 HD21 ASN A 389 -0.704 -13.005 -2.387 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -1.188 -11.786 -3.570 1.00 0.00 H new ATOM 394 N PRO A 390 2.127 -9.227 -5.392 1.00 0.00 N ATOM 395 CA PRO A 390 2.309 -8.478 -6.663 1.00 0.00 C ATOM 396 C PRO A 390 1.016 -7.716 -7.035 1.00 0.00 C ATOM 397 O PRO A 390 1.068 -6.730 -7.729 1.00 0.00 O ATOM 398 CB PRO A 390 2.608 -9.572 -7.686 1.00 0.00 C ATOM 399 CG PRO A 390 1.994 -10.814 -7.122 1.00 0.00 C ATOM 400 CD PRO A 390 2.022 -10.680 -5.621 1.00 0.00 C ATOM 0 HA PRO A 390 3.097 -7.727 -6.606 1.00 0.00 H new ATOM 0 HB2 PRO A 390 2.181 -9.329 -8.659 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.682 -9.694 -7.830 1.00 0.00 H new ATOM 0 HG2 PRO A 390 0.971 -10.934 -7.479 1.00 0.00 H new ATOM 0 HG3 PRO A 390 2.549 -11.697 -7.440 1.00 0.00 H new ATOM 0 HD2 PRO A 390 1.120 -11.091 -5.167 1.00 0.00 H new ATOM 0 HD3 PRO A 390 2.868 -11.214 -5.189 1.00 0.00 H new ATOM 408 N VAL A 391 -0.138 -8.162 -6.570 1.00 0.00 N ATOM 409 CA VAL A 391 -1.424 -7.445 -6.880 1.00 0.00 C ATOM 410 C VAL A 391 -1.883 -6.550 -5.698 1.00 0.00 C ATOM 411 O VAL A 391 -2.656 -5.631 -5.893 1.00 0.00 O ATOM 412 CB VAL A 391 -2.453 -8.545 -7.150 1.00 0.00 C ATOM 413 CG1 VAL A 391 -3.807 -7.917 -7.503 1.00 0.00 C ATOM 414 CG2 VAL A 391 -1.977 -9.418 -8.316 1.00 0.00 C ATOM 0 H VAL A 391 -0.242 -8.993 -5.988 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.302 -6.778 -7.733 1.00 0.00 H new ATOM 0 HB VAL A 391 -2.563 -9.158 -6.256 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -4.535 -8.705 -7.694 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -4.150 -7.300 -6.672 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -3.700 -7.298 -8.394 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -2.711 -10.201 -8.507 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -1.862 -8.802 -9.208 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -1.019 -9.872 -8.063 1.00 0.00 H new ATOM 424 N HIS A 392 -1.437 -6.806 -4.478 1.00 0.00 N ATOM 425 CA HIS A 392 -1.882 -5.963 -3.304 1.00 0.00 C ATOM 426 C HIS A 392 -1.399 -4.513 -3.478 1.00 0.00 C ATOM 427 O HIS A 392 -2.124 -3.582 -3.179 1.00 0.00 O ATOM 428 CB HIS A 392 -1.249 -6.632 -2.061 1.00 0.00 C ATOM 429 CG HIS A 392 -1.373 -5.762 -0.840 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.440 -5.861 0.038 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.541 -4.806 -0.319 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.221 -4.989 1.038 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.075 -4.321 0.872 1.00 0.00 N ATOM 0 H HIS A 392 -0.788 -7.558 -4.246 1.00 0.00 H new ATOM 0 HA HIS A 392 -2.967 -5.913 -3.212 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -1.734 -7.590 -1.876 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.197 -6.840 -2.255 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.244 -6.481 -0.057 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.387 -4.479 -0.764 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -2.890 -4.846 1.874 1.00 0.00 H new ATOM 441 N PHE A 393 -0.204 -4.307 -3.995 1.00 0.00 N ATOM 442 CA PHE A 393 0.273 -2.894 -4.216 1.00 0.00 C ATOM 443 C PHE A 393 -0.723 -2.167 -5.144 1.00 0.00 C ATOM 444 O PHE A 393 -0.898 -0.966 -5.050 1.00 0.00 O ATOM 445 CB PHE A 393 1.654 -2.991 -4.884 1.00 0.00 C ATOM 446 CG PHE A 393 2.714 -3.176 -3.826 1.00 0.00 C ATOM 447 CD1 PHE A 393 3.070 -2.092 -2.979 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.352 -4.436 -3.671 1.00 0.00 C ATOM 449 CE1 PHE A 393 4.064 -2.268 -1.979 1.00 0.00 C ATOM 450 CE2 PHE A 393 4.346 -4.613 -2.670 1.00 0.00 C ATOM 451 CZ PHE A 393 4.702 -3.528 -1.825 1.00 0.00 C ATOM 0 H PHE A 393 0.451 -5.039 -4.269 1.00 0.00 H new ATOM 0 HA PHE A 393 0.340 -2.338 -3.281 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.673 -3.827 -5.583 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.855 -2.088 -5.461 1.00 0.00 H new ATOM 0 HD1 PHE A 393 2.585 -1.134 -3.095 1.00 0.00 H new ATOM 0 HD2 PHE A 393 3.082 -5.260 -4.314 1.00 0.00 H new ATOM 0 HE1 PHE A 393 4.335 -1.444 -1.336 1.00 0.00 H new ATOM 0 HE2 PHE A 393 4.830 -5.571 -2.552 1.00 0.00 H new ATOM 0 HZ PHE A 393 5.458 -3.661 -1.065 1.00 0.00 H new ATOM 461 N GLN A 394 -1.371 -2.890 -6.043 1.00 0.00 N ATOM 462 CA GLN A 394 -2.348 -2.217 -6.970 1.00 0.00 C ATOM 463 C GLN A 394 -3.687 -1.957 -6.260 1.00 0.00 C ATOM 464 O GLN A 394 -4.355 -0.989 -6.561 1.00 0.00 O ATOM 465 CB GLN A 394 -2.565 -3.156 -8.165 1.00 0.00 C ATOM 466 CG GLN A 394 -1.331 -3.138 -9.072 1.00 0.00 C ATOM 467 CD GLN A 394 -0.470 -4.365 -8.773 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.669 -5.412 -9.356 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.490 -4.286 -7.889 1.00 0.00 N ATOM 0 H GLN A 394 -1.267 -3.897 -6.171 1.00 0.00 H new ATOM 0 HA GLN A 394 -1.955 -1.253 -7.294 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.753 -4.170 -7.812 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.445 -2.845 -8.728 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -1.634 -3.138 -10.119 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -0.756 -2.227 -8.907 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.660 -3.408 -7.398 1.00 0.00 H new ATOM 0 HE22 GLN A 394 1.069 -5.102 -7.691 1.00 0.00 H new ATOM 478 N HIS A 395 -4.093 -2.805 -5.331 1.00 0.00 N ATOM 479 CA HIS A 395 -5.408 -2.566 -4.630 1.00 0.00 C ATOM 480 C HIS A 395 -5.260 -1.470 -3.562 1.00 0.00 C ATOM 481 O HIS A 395 -6.153 -0.665 -3.373 1.00 0.00 O ATOM 482 CB HIS A 395 -5.801 -3.895 -3.969 1.00 0.00 C ATOM 483 CG HIS A 395 -6.111 -4.912 -5.033 1.00 0.00 C ATOM 484 ND1 HIS A 395 -6.868 -6.042 -4.773 1.00 0.00 N ATOM 485 CD2 HIS A 395 -5.775 -4.983 -6.362 1.00 0.00 C ATOM 486 CE1 HIS A 395 -6.962 -6.740 -5.919 1.00 0.00 C ATOM 487 NE2 HIS A 395 -6.313 -6.138 -6.920 1.00 0.00 N ATOM 0 H HIS A 395 -3.582 -3.636 -5.033 1.00 0.00 H new ATOM 0 HA HIS A 395 -6.169 -2.233 -5.336 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -4.989 -4.252 -3.335 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.669 -3.751 -3.325 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.183 -4.253 -6.894 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -7.497 -7.673 -6.018 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -6.230 -6.457 -7.885 1.00 0.00 H new ATOM 496 N PHE A 396 -4.146 -1.427 -2.861 1.00 0.00 N ATOM 497 CA PHE A 396 -3.958 -0.376 -1.811 1.00 0.00 C ATOM 498 C PHE A 396 -2.662 0.397 -2.080 1.00 0.00 C ATOM 499 O PHE A 396 -1.715 -0.145 -2.619 1.00 0.00 O ATOM 500 CB PHE A 396 -3.842 -1.132 -0.482 1.00 0.00 C ATOM 501 CG PHE A 396 -5.036 -2.037 -0.283 1.00 0.00 C ATOM 502 CD1 PHE A 396 -5.049 -3.329 -0.872 1.00 0.00 C ATOM 503 CD2 PHE A 396 -6.140 -1.600 0.495 1.00 0.00 C ATOM 504 CE1 PHE A 396 -6.166 -4.185 -0.684 1.00 0.00 C ATOM 505 CE2 PHE A 396 -7.259 -2.455 0.684 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.271 -3.749 0.094 1.00 0.00 C ATOM 0 H PHE A 396 -3.364 -2.073 -2.972 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.781 0.338 -1.801 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -2.925 -1.722 -0.471 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -3.775 -0.422 0.342 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -4.208 -3.661 -1.463 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -6.129 -0.618 0.943 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -6.175 -5.167 -1.133 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -8.100 -2.123 1.275 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.121 -4.400 0.238 1.00 0.00 H new ATOM 516 N SER A 397 -2.604 1.651 -1.693 1.00 0.00 N ATOM 517 CA SER A 397 -1.355 2.441 -1.912 1.00 0.00 C ATOM 518 C SER A 397 -0.494 2.381 -0.647 1.00 0.00 C ATOM 519 O SER A 397 -0.904 1.837 0.362 1.00 0.00 O ATOM 520 CB SER A 397 -1.781 3.888 -2.196 1.00 0.00 C ATOM 521 OG SER A 397 -0.750 4.546 -2.922 1.00 0.00 O ATOM 0 H SER A 397 -3.364 2.156 -1.238 1.00 0.00 H new ATOM 0 HA SER A 397 -0.773 2.045 -2.744 1.00 0.00 H new ATOM 0 HB2 SER A 397 -2.709 3.901 -2.767 1.00 0.00 H new ATOM 0 HB3 SER A 397 -1.975 4.413 -1.261 1.00 0.00 H new ATOM 0 HG SER A 397 -1.100 4.849 -3.786 1.00 0.00 H new ATOM 527 N HIS A 398 0.693 2.927 -0.694 1.00 0.00 N ATOM 528 CA HIS A 398 1.583 2.896 0.501 1.00 0.00 C ATOM 529 C HIS A 398 2.384 4.200 0.569 1.00 0.00 C ATOM 530 O HIS A 398 2.575 4.847 -0.443 1.00 0.00 O ATOM 531 CB HIS A 398 2.508 1.693 0.285 1.00 0.00 C ATOM 532 CG HIS A 398 1.716 0.412 0.387 1.00 0.00 C ATOM 533 ND1 HIS A 398 1.259 -0.266 -0.733 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.303 -0.333 1.468 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.606 -1.364 -0.308 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.603 -1.454 1.025 1.00 0.00 N ATOM 0 H HIS A 398 1.084 3.394 -1.512 1.00 0.00 H new ATOM 0 HA HIS A 398 1.032 2.805 1.437 1.00 0.00 H new ATOM 0 HB2 HIS A 398 2.984 1.760 -0.693 1.00 0.00 H new ATOM 0 HB3 HIS A 398 3.305 1.698 1.028 1.00 0.00 H new ATOM 0 HD1 HIS A 398 1.393 0.016 -1.704 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.492 -0.087 2.502 1.00 0.00 H new ATOM 0 HE1 HIS A 398 0.141 -2.084 -0.965 1.00 0.00 H new ATOM 544 N PRO A 399 2.841 4.559 1.749 1.00 0.00 N ATOM 545 CA PRO A 399 3.629 5.807 1.895 1.00 0.00 C ATOM 546 C PRO A 399 4.898 5.689 1.037 1.00 0.00 C ATOM 547 O PRO A 399 5.504 4.634 0.975 1.00 0.00 O ATOM 548 CB PRO A 399 3.927 5.869 3.396 1.00 0.00 C ATOM 549 CG PRO A 399 3.816 4.452 3.850 1.00 0.00 C ATOM 550 CD PRO A 399 2.706 3.855 3.029 1.00 0.00 C ATOM 0 HA PRO A 399 3.124 6.713 1.561 1.00 0.00 H new ATOM 0 HB2 PRO A 399 4.921 6.272 3.588 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.217 6.511 3.917 1.00 0.00 H new ATOM 0 HG2 PRO A 399 4.752 3.915 3.695 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.590 4.397 4.915 1.00 0.00 H new ATOM 0 HD2 PRO A 399 2.822 2.777 2.913 1.00 0.00 H new ATOM 0 HD3 PRO A 399 1.730 4.024 3.483 1.00 0.00 H new ATOM 558 N GLY A 400 5.290 6.740 0.352 1.00 0.00 N ATOM 559 CA GLY A 400 6.496 6.648 -0.521 1.00 0.00 C ATOM 560 C GLY A 400 6.090 6.464 -2.007 1.00 0.00 C ATOM 561 O GLY A 400 6.947 6.440 -2.869 1.00 0.00 O ATOM 0 H GLY A 400 4.828 7.649 0.362 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.098 7.550 -0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.117 5.811 -0.203 1.00 0.00 H new ATOM 565 N ASP A 401 4.803 6.359 -2.331 1.00 0.00 N ATOM 566 CA ASP A 401 4.401 6.214 -3.757 1.00 0.00 C ATOM 567 C ASP A 401 3.620 7.465 -4.169 1.00 0.00 C ATOM 568 O ASP A 401 2.938 8.058 -3.355 1.00 0.00 O ATOM 569 CB ASP A 401 3.507 4.973 -3.812 1.00 0.00 C ATOM 570 CG ASP A 401 4.344 3.761 -4.231 1.00 0.00 C ATOM 571 OD1 ASP A 401 4.947 3.153 -3.363 1.00 0.00 O ATOM 572 OD2 ASP A 401 4.365 3.463 -5.414 1.00 0.00 O ATOM 0 H ASP A 401 4.033 6.369 -1.663 1.00 0.00 H new ATOM 0 HA ASP A 401 5.251 6.107 -4.431 1.00 0.00 H new ATOM 0 HB2 ASP A 401 3.052 4.795 -2.837 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.693 5.129 -4.520 1.00 0.00 H new ATOM 577 N SER A 402 3.726 7.893 -5.407 1.00 0.00 N ATOM 578 CA SER A 402 2.988 9.139 -5.822 1.00 0.00 C ATOM 579 C SER A 402 1.483 9.038 -5.511 1.00 0.00 C ATOM 580 O SER A 402 0.835 10.049 -5.314 1.00 0.00 O ATOM 581 CB SER A 402 3.205 9.308 -7.333 1.00 0.00 C ATOM 582 OG SER A 402 3.033 10.678 -7.676 1.00 0.00 O ATOM 0 H SER A 402 4.280 7.446 -6.138 1.00 0.00 H new ATOM 0 HA SER A 402 3.367 9.997 -5.267 1.00 0.00 H new ATOM 0 HB2 SER A 402 4.205 8.974 -7.609 1.00 0.00 H new ATOM 0 HB3 SER A 402 2.498 8.690 -7.886 1.00 0.00 H new ATOM 0 HG SER A 402 3.172 10.794 -8.639 1.00 0.00 H new ATOM 588 N ASP A 403 0.903 7.850 -5.495 1.00 0.00 N ATOM 589 CA ASP A 403 -0.571 7.752 -5.226 1.00 0.00 C ATOM 590 C ASP A 403 -0.900 7.552 -3.735 1.00 0.00 C ATOM 591 O ASP A 403 -2.061 7.419 -3.399 1.00 0.00 O ATOM 592 CB ASP A 403 -1.054 6.533 -6.023 1.00 0.00 C ATOM 593 CG ASP A 403 -1.008 6.848 -7.518 1.00 0.00 C ATOM 594 OD1 ASP A 403 -1.404 7.941 -7.885 1.00 0.00 O ATOM 595 OD2 ASP A 403 -0.575 5.990 -8.272 1.00 0.00 O ATOM 0 H ASP A 403 1.380 6.962 -5.654 1.00 0.00 H new ATOM 0 HA ASP A 403 -1.061 8.681 -5.518 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -0.426 5.670 -5.803 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -2.070 6.271 -5.727 1.00 0.00 H new ATOM 600 N TYR A 404 0.076 7.511 -2.829 1.00 0.00 N ATOM 601 CA TYR A 404 -0.268 7.304 -1.369 1.00 0.00 C ATOM 602 C TYR A 404 -1.396 8.263 -0.946 1.00 0.00 C ATOM 603 O TYR A 404 -1.357 9.442 -1.247 1.00 0.00 O ATOM 604 CB TYR A 404 1.005 7.585 -0.547 1.00 0.00 C ATOM 605 CG TYR A 404 0.735 7.290 0.915 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.136 6.055 1.295 1.00 0.00 C ATOM 607 CD2 TYR A 404 1.078 8.246 1.910 1.00 0.00 C ATOM 608 CE1 TYR A 404 -0.120 5.780 2.665 1.00 0.00 C ATOM 609 CE2 TYR A 404 0.822 7.968 3.281 1.00 0.00 C ATOM 610 CZ TYR A 404 0.223 6.736 3.657 1.00 0.00 C ATOM 611 OH TYR A 404 -0.026 6.467 4.987 1.00 0.00 O ATOM 0 H TYR A 404 1.070 7.610 -3.035 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.615 6.285 -1.200 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.828 6.968 -0.908 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.308 8.625 -0.670 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.124 5.327 0.541 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.533 9.183 1.625 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -0.576 4.844 2.952 1.00 0.00 H new ATOM 0 HE2 TYR A 404 1.083 8.694 4.037 1.00 0.00 H new ATOM 0 HH TYR A 404 0.269 7.224 5.535 1.00 0.00 H new