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 119:sc= 1.01 USER MOD Set 1.2: A 385 CYS SG : rot 112:sc= 0.342 USER MOD Set 1.3: A 392 HIS : no HE2:sc= -0.949 K(o=-1.9,f=-3.2) USER MOD Set 1.4: A 398 HIS : no HD1:sc= -2.26 K(o=-1.9,f=-3.7!) USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 377 THR OG1 : rot 180:sc= 0 USER MOD Single : A 378 SER OG : rot 109:sc= 0.573 USER MOD Single : A 380 MET CE :methyl -152:sc= -0.504 (180deg=-2.15!) USER MOD Single : A 381 TYR OH : rot 180:sc= 0 USER MOD Single : A 384 ASN : amide:sc= -1.99 K(o=-2,f=-0.48) 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= -0.0844 K(o=-0.084,f=-0.94) USER MOD Single : A 394 GLN : amide:sc= -0.435 K(o=-0.44,f=-2.8!) USER MOD Single : A 395 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 397 SER OG : rot 173:sc= -3.46! USER MOD Single : A 402 SER OG : rot 69:sc= 0.362 USER MOD Single : A 404 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N VAL A 374 10.913 -7.748 -1.548 1.00 0.00 N ATOM 138 CA VAL A 374 10.956 -7.610 -0.068 1.00 0.00 C ATOM 139 C VAL A 374 9.537 -7.444 0.500 1.00 0.00 C ATOM 140 O VAL A 374 8.614 -7.109 -0.218 1.00 0.00 O ATOM 141 CB VAL A 374 11.801 -6.352 0.173 1.00 0.00 C ATOM 142 CG1 VAL A 374 11.128 -5.131 -0.461 1.00 0.00 C ATOM 143 CG2 VAL A 374 11.966 -6.122 1.675 1.00 0.00 C ATOM 0 HA VAL A 374 11.377 -8.487 0.424 1.00 0.00 H new ATOM 0 HB VAL A 374 12.780 -6.494 -0.284 1.00 0.00 H new ATOM 0 HG11 VAL A 374 11.738 -4.246 -0.282 1.00 0.00 H new ATOM 0 HG12 VAL A 374 11.024 -5.289 -1.534 1.00 0.00 H new ATOM 0 HG13 VAL A 374 10.142 -4.988 -0.018 1.00 0.00 H new ATOM 0 HG21 VAL A 374 12.567 -5.228 1.842 1.00 0.00 H new ATOM 0 HG22 VAL A 374 10.986 -5.992 2.133 1.00 0.00 H new ATOM 0 HG23 VAL A 374 12.464 -6.982 2.122 1.00 0.00 H new ATOM 153 N LYS A 375 9.360 -7.655 1.787 1.00 0.00 N ATOM 154 CA LYS A 375 8.001 -7.480 2.394 1.00 0.00 C ATOM 155 C LYS A 375 7.851 -6.016 2.853 1.00 0.00 C ATOM 156 O LYS A 375 8.324 -5.631 3.906 1.00 0.00 O ATOM 157 CB LYS A 375 7.925 -8.447 3.587 1.00 0.00 C ATOM 158 CG LYS A 375 6.542 -9.112 3.632 1.00 0.00 C ATOM 159 CD LYS A 375 6.426 -10.153 2.512 1.00 0.00 C ATOM 160 CE LYS A 375 6.993 -11.494 2.987 1.00 0.00 C ATOM 161 NZ LYS A 375 6.431 -12.506 2.046 1.00 0.00 N ATOM 0 H LYS A 375 10.093 -7.939 2.437 1.00 0.00 H new ATOM 0 HA LYS A 375 7.199 -7.695 1.688 1.00 0.00 H new ATOM 0 HB2 LYS A 375 8.701 -9.207 3.500 1.00 0.00 H new ATOM 0 HB3 LYS A 375 8.109 -7.908 4.516 1.00 0.00 H new ATOM 0 HG2 LYS A 375 6.389 -9.589 4.600 1.00 0.00 H new ATOM 0 HG3 LYS A 375 5.763 -8.358 3.522 1.00 0.00 H new ATOM 0 HD2 LYS A 375 5.382 -10.272 2.221 1.00 0.00 H new ATOM 0 HD3 LYS A 375 6.966 -9.812 1.629 1.00 0.00 H new ATOM 0 HE2 LYS A 375 8.083 -11.493 2.961 1.00 0.00 H new ATOM 0 HE3 LYS A 375 6.699 -11.705 4.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 6.775 -13.452 2.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 5.392 -12.489 2.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 6.733 -12.284 1.076 1.00 0.00 H new ATOM 175 N ARG A 376 7.195 -5.203 2.053 1.00 0.00 N ATOM 176 CA ARG A 376 7.014 -3.764 2.430 1.00 0.00 C ATOM 177 C ARG A 376 6.071 -3.646 3.632 1.00 0.00 C ATOM 178 O ARG A 376 5.428 -4.606 4.013 1.00 0.00 O ATOM 179 CB ARG A 376 6.434 -3.038 1.206 1.00 0.00 C ATOM 180 CG ARG A 376 7.572 -2.350 0.449 1.00 0.00 C ATOM 181 CD ARG A 376 8.052 -1.117 1.245 1.00 0.00 C ATOM 182 NE ARG A 376 9.425 -1.444 1.774 1.00 0.00 N ATOM 183 CZ ARG A 376 9.891 -0.862 2.871 1.00 0.00 C ATOM 184 NH1 ARG A 376 9.188 0.027 3.536 1.00 0.00 N ATOM 185 NH2 ARG A 376 11.089 -1.165 3.300 1.00 0.00 N ATOM 0 H ARG A 376 6.780 -5.473 1.161 1.00 0.00 H new ATOM 0 HA ARG A 376 7.965 -3.316 2.718 1.00 0.00 H new ATOM 0 HB2 ARG A 376 5.923 -3.747 0.555 1.00 0.00 H new ATOM 0 HB3 ARG A 376 5.693 -2.303 1.520 1.00 0.00 H new ATOM 0 HG2 ARG A 376 8.398 -3.046 0.303 1.00 0.00 H new ATOM 0 HG3 ARG A 376 7.232 -2.047 -0.541 1.00 0.00 H new ATOM 0 HD2 ARG A 376 8.084 -0.234 0.607 1.00 0.00 H new ATOM 0 HD3 ARG A 376 7.366 -0.894 2.062 1.00 0.00 H new ATOM 0 HE ARG A 376 10.005 -2.123 1.281 1.00 0.00 H new ATOM 0 HH11 ARG A 376 8.256 0.287 3.212 1.00 0.00 H new ATOM 0 HH12 ARG A 376 9.574 0.457 4.377 1.00 0.00 H new ATOM 0 HH21 ARG A 376 11.656 -1.844 2.792 1.00 0.00 H new ATOM 0 HH22 ARG A 376 11.456 -0.723 4.143 1.00 0.00 H new ATOM 199 N THR A 377 5.991 -2.479 4.239 1.00 0.00 N ATOM 200 CA THR A 377 5.089 -2.321 5.430 1.00 0.00 C ATOM 201 C THR A 377 3.649 -1.987 4.975 1.00 0.00 C ATOM 202 O THR A 377 3.450 -1.236 4.041 1.00 0.00 O ATOM 203 CB THR A 377 5.717 -1.198 6.286 1.00 0.00 C ATOM 204 OG1 THR A 377 5.185 -1.242 7.616 1.00 0.00 O ATOM 205 CG2 THR A 377 5.458 0.180 5.658 1.00 0.00 C ATOM 0 H THR A 377 6.504 -1.641 3.965 1.00 0.00 H new ATOM 0 HA THR A 377 5.006 -3.238 6.014 1.00 0.00 H new ATOM 0 HB THR A 377 6.795 -1.357 6.325 1.00 0.00 H new ATOM 0 HG1 THR A 377 5.589 -0.529 8.153 1.00 0.00 H new ATOM 0 HG21 THR A 377 5.910 0.954 6.279 1.00 0.00 H new ATOM 0 HG22 THR A 377 5.896 0.213 4.661 1.00 0.00 H new ATOM 0 HG23 THR A 377 4.384 0.352 5.588 1.00 0.00 H new ATOM 213 N SER A 378 2.656 -2.554 5.615 1.00 0.00 N ATOM 214 CA SER A 378 1.230 -2.283 5.191 1.00 0.00 C ATOM 215 C SER A 378 0.901 -0.785 5.290 1.00 0.00 C ATOM 216 O SER A 378 1.059 -0.177 6.329 1.00 0.00 O ATOM 217 CB SER A 378 0.314 -3.074 6.128 1.00 0.00 C ATOM 218 OG SER A 378 -1.002 -3.080 5.595 1.00 0.00 O ATOM 0 H SER A 378 2.760 -3.189 6.407 1.00 0.00 H new ATOM 0 HA SER A 378 1.089 -2.585 4.153 1.00 0.00 H new ATOM 0 HB2 SER A 378 0.680 -4.095 6.238 1.00 0.00 H new ATOM 0 HB3 SER A 378 0.315 -2.626 7.122 1.00 0.00 H new ATOM 0 HG SER A 378 -1.219 -3.978 5.269 1.00 0.00 H new ATOM 224 N CYS A 379 0.475 -0.181 4.199 1.00 0.00 N ATOM 225 CA CYS A 379 0.164 1.295 4.197 1.00 0.00 C ATOM 226 C CYS A 379 -0.636 1.754 5.432 1.00 0.00 C ATOM 227 O CYS A 379 -1.487 1.043 5.929 1.00 0.00 O ATOM 228 CB CYS A 379 -0.682 1.542 2.943 1.00 0.00 C ATOM 229 SG CYS A 379 -0.805 3.316 2.635 1.00 0.00 S ATOM 0 H CYS A 379 0.328 -0.648 3.304 1.00 0.00 H new ATOM 0 HA CYS A 379 1.098 1.856 4.214 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -0.232 1.044 2.084 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.677 1.116 3.073 1.00 0.00 H new ATOM 0 HG CYS A 379 -0.291 3.591 1.473 1.00 0.00 H new ATOM 234 N MET A 380 -0.351 2.957 5.915 1.00 0.00 N ATOM 235 CA MET A 380 -1.081 3.519 7.121 1.00 0.00 C ATOM 236 C MET A 380 -2.591 3.231 7.035 1.00 0.00 C ATOM 237 O MET A 380 -3.231 2.957 8.035 1.00 0.00 O ATOM 238 CB MET A 380 -0.860 5.033 7.089 1.00 0.00 C ATOM 239 CG MET A 380 0.575 5.336 7.501 1.00 0.00 C ATOM 240 SD MET A 380 0.885 7.111 7.340 1.00 0.00 S ATOM 241 CE MET A 380 0.557 7.250 5.564 1.00 0.00 C ATOM 0 H MET A 380 0.359 3.576 5.524 1.00 0.00 H new ATOM 0 HA MET A 380 -0.707 3.064 8.038 1.00 0.00 H new ATOM 0 HB2 MET A 380 -1.054 5.420 6.089 1.00 0.00 H new ATOM 0 HB3 MET A 380 -1.558 5.529 7.764 1.00 0.00 H new ATOM 0 HG2 MET A 380 0.744 5.018 8.530 1.00 0.00 H new ATOM 0 HG3 MET A 380 1.270 4.776 6.876 1.00 0.00 H new ATOM 0 HE1 MET A 380 1.135 8.077 5.151 1.00 0.00 H new ATOM 0 HE2 MET A 380 0.844 6.323 5.067 1.00 0.00 H new ATOM 0 HE3 MET A 380 -0.505 7.434 5.403 1.00 0.00 H new ATOM 251 N TYR A 381 -3.157 3.263 5.845 1.00 0.00 N ATOM 252 CA TYR A 381 -4.602 2.961 5.708 1.00 0.00 C ATOM 253 C TYR A 381 -4.811 1.995 4.540 1.00 0.00 C ATOM 254 O TYR A 381 -5.762 2.140 3.805 1.00 0.00 O ATOM 255 CB TYR A 381 -5.311 4.284 5.383 1.00 0.00 C ATOM 256 CG TYR A 381 -4.872 5.429 6.274 1.00 0.00 C ATOM 257 CD1 TYR A 381 -3.683 6.144 5.968 1.00 0.00 C ATOM 258 CD2 TYR A 381 -5.686 5.837 7.369 1.00 0.00 C ATOM 259 CE1 TYR A 381 -3.303 7.258 6.758 1.00 0.00 C ATOM 260 CE2 TYR A 381 -5.303 6.957 8.156 1.00 0.00 C ATOM 261 CZ TYR A 381 -4.115 7.665 7.851 1.00 0.00 C ATOM 262 OH TYR A 381 -3.743 8.750 8.617 1.00 0.00 O ATOM 0 H TYR A 381 -2.674 3.485 4.975 1.00 0.00 H new ATOM 0 HA TYR A 381 -4.992 2.512 6.622 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -5.118 4.547 4.343 1.00 0.00 H new ATOM 0 HB3 TYR A 381 -6.388 4.146 5.483 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -3.069 5.839 5.134 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -6.592 5.297 7.601 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -2.396 7.798 6.529 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -5.918 7.268 8.987 1.00 0.00 H new ATOM 0 HH TYR A 381 -4.407 8.895 9.323 1.00 0.00 H new ATOM 272 N GLY A 382 -3.923 1.035 4.323 1.00 0.00 N ATOM 273 CA GLY A 382 -4.074 0.082 3.161 1.00 0.00 C ATOM 274 C GLY A 382 -5.542 -0.306 2.874 1.00 0.00 C ATOM 275 O GLY A 382 -5.976 -0.261 1.736 1.00 0.00 O ATOM 0 H GLY A 382 -3.100 0.873 4.903 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -3.645 0.538 2.269 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -3.500 -0.822 3.365 1.00 0.00 H new ATOM 279 N ALA A 383 -6.313 -0.672 3.879 1.00 0.00 N ATOM 280 CA ALA A 383 -7.756 -1.046 3.613 1.00 0.00 C ATOM 281 C ALA A 383 -8.528 0.130 2.965 1.00 0.00 C ATOM 282 O ALA A 383 -9.509 -0.084 2.276 1.00 0.00 O ATOM 283 CB ALA A 383 -8.378 -1.398 4.971 1.00 0.00 C ATOM 0 H ALA A 383 -6.018 -0.729 4.854 1.00 0.00 H new ATOM 0 HA ALA A 383 -7.809 -1.885 2.919 1.00 0.00 H new ATOM 0 HB1 ALA A 383 -9.423 -1.676 4.832 1.00 0.00 H new ATOM 0 HB2 ALA A 383 -7.836 -2.234 5.414 1.00 0.00 H new ATOM 0 HB3 ALA A 383 -8.317 -0.535 5.634 1.00 0.00 H new ATOM 289 N ASN A 384 -8.096 1.362 3.167 1.00 0.00 N ATOM 290 CA ASN A 384 -8.807 2.525 2.549 1.00 0.00 C ATOM 291 C ASN A 384 -7.803 3.535 1.946 1.00 0.00 C ATOM 292 O ASN A 384 -8.110 4.704 1.840 1.00 0.00 O ATOM 293 CB ASN A 384 -9.583 3.190 3.694 1.00 0.00 C ATOM 294 CG ASN A 384 -10.461 2.157 4.417 1.00 0.00 C ATOM 295 OD1 ASN A 384 -11.649 2.078 4.171 1.00 0.00 O ATOM 296 ND2 ASN A 384 -9.924 1.353 5.304 1.00 0.00 N ATOM 0 H ASN A 384 -7.283 1.605 3.733 1.00 0.00 H new ATOM 0 HA ASN A 384 -9.459 2.199 1.739 1.00 0.00 H new ATOM 0 HB2 ASN A 384 -8.886 3.642 4.400 1.00 0.00 H new ATOM 0 HB3 ASN A 384 -10.205 3.994 3.301 1.00 0.00 H new ATOM 0 HD21 ASN A 384 -10.503 0.664 5.785 1.00 0.00 H new ATOM 0 HD22 ASN A 384 -8.928 1.417 5.513 1.00 0.00 H new ATOM 303 N CYS A 385 -6.606 3.110 1.566 1.00 0.00 N ATOM 304 CA CYS A 385 -5.596 4.083 0.988 1.00 0.00 C ATOM 305 C CYS A 385 -6.210 4.903 -0.169 1.00 0.00 C ATOM 306 O CYS A 385 -6.161 4.490 -1.311 1.00 0.00 O ATOM 307 CB CYS A 385 -4.433 3.224 0.458 1.00 0.00 C ATOM 308 SG CYS A 385 -3.090 4.290 -0.121 1.00 0.00 S ATOM 0 H CYS A 385 -6.287 2.143 1.630 1.00 0.00 H new ATOM 0 HA CYS A 385 -5.268 4.795 1.746 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -4.070 2.563 1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -4.781 2.589 -0.356 1.00 0.00 H new ATOM 0 HG CYS A 385 -2.064 4.162 0.667 1.00 0.00 H new ATOM 313 N TYR A 386 -6.792 6.052 0.115 1.00 0.00 N ATOM 314 CA TYR A 386 -7.415 6.875 -0.982 1.00 0.00 C ATOM 315 C TYR A 386 -6.340 7.399 -1.962 1.00 0.00 C ATOM 316 O TYR A 386 -6.581 7.488 -3.150 1.00 0.00 O ATOM 317 CB TYR A 386 -8.166 8.041 -0.285 1.00 0.00 C ATOM 318 CG TYR A 386 -7.192 9.088 0.231 1.00 0.00 C ATOM 319 CD1 TYR A 386 -6.694 10.074 -0.657 1.00 0.00 C ATOM 320 CD2 TYR A 386 -6.772 9.078 1.591 1.00 0.00 C ATOM 321 CE1 TYR A 386 -5.782 11.054 -0.193 1.00 0.00 C ATOM 322 CE2 TYR A 386 -5.851 10.062 2.064 1.00 0.00 C ATOM 323 CZ TYR A 386 -5.360 11.051 1.163 1.00 0.00 C ATOM 324 OH TYR A 386 -4.473 12.010 1.602 1.00 0.00 O ATOM 0 H TYR A 386 -6.862 6.452 1.050 1.00 0.00 H new ATOM 0 HA TYR A 386 -8.103 6.277 -1.580 1.00 0.00 H new ATOM 0 HB2 TYR A 386 -8.861 8.501 -0.987 1.00 0.00 H new ATOM 0 HB3 TYR A 386 -8.759 7.652 0.543 1.00 0.00 H new ATOM 0 HD1 TYR A 386 -7.010 10.078 -1.690 1.00 0.00 H new ATOM 0 HD2 TYR A 386 -7.150 8.325 2.266 1.00 0.00 H new ATOM 0 HE1 TYR A 386 -5.407 11.805 -0.872 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -5.530 10.057 3.095 1.00 0.00 H new ATOM 0 HH TYR A 386 -4.285 11.871 2.554 1.00 0.00 H new ATOM 334 N ARG A 387 -5.164 7.759 -1.479 1.00 0.00 N ATOM 335 CA ARG A 387 -4.109 8.288 -2.422 1.00 0.00 C ATOM 336 C ARG A 387 -3.673 7.189 -3.409 1.00 0.00 C ATOM 337 O ARG A 387 -3.921 6.019 -3.182 1.00 0.00 O ATOM 338 CB ARG A 387 -2.924 8.769 -1.559 1.00 0.00 C ATOM 339 CG ARG A 387 -2.272 7.594 -0.823 1.00 0.00 C ATOM 340 CD ARG A 387 -0.954 8.063 -0.189 1.00 0.00 C ATOM 341 NE ARG A 387 0.007 8.300 -1.329 1.00 0.00 N ATOM 342 CZ ARG A 387 1.038 9.123 -1.195 1.00 0.00 C ATOM 343 NH1 ARG A 387 1.291 9.729 -0.058 1.00 0.00 N ATOM 344 NH2 ARG A 387 1.837 9.329 -2.211 1.00 0.00 N ATOM 0 H ARG A 387 -4.893 7.712 -0.497 1.00 0.00 H new ATOM 0 HA ARG A 387 -4.497 9.114 -3.018 1.00 0.00 H new ATOM 0 HB2 ARG A 387 -2.186 9.263 -2.191 1.00 0.00 H new ATOM 0 HB3 ARG A 387 -3.271 9.508 -0.837 1.00 0.00 H new ATOM 0 HG2 ARG A 387 -2.944 7.213 -0.054 1.00 0.00 H new ATOM 0 HG3 ARG A 387 -2.084 6.774 -1.516 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -1.104 8.975 0.389 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -0.564 7.311 0.498 1.00 0.00 H new ATOM 0 HE ARG A 387 -0.139 7.819 -2.217 1.00 0.00 H new ATOM 0 HH11 ARG A 387 0.688 9.571 0.749 1.00 0.00 H new ATOM 0 HH12 ARG A 387 2.091 10.357 0.018 1.00 0.00 H new ATOM 0 HH21 ARG A 387 1.665 8.858 -3.099 1.00 0.00 H new ATOM 0 HH22 ARG A 387 2.632 9.961 -2.115 1.00 0.00 H new ATOM 358 N LYS A 388 -3.046 7.552 -4.512 1.00 0.00 N ATOM 359 CA LYS A 388 -2.630 6.514 -5.508 1.00 0.00 C ATOM 360 C LYS A 388 -1.414 6.978 -6.333 1.00 0.00 C ATOM 361 O LYS A 388 -1.564 7.499 -7.424 1.00 0.00 O ATOM 362 CB LYS A 388 -3.858 6.340 -6.416 1.00 0.00 C ATOM 363 CG LYS A 388 -4.230 7.682 -7.076 1.00 0.00 C ATOM 364 CD LYS A 388 -5.610 8.143 -6.600 1.00 0.00 C ATOM 365 CE LYS A 388 -6.694 7.457 -7.433 1.00 0.00 C ATOM 366 NZ LYS A 388 -7.895 8.329 -7.298 1.00 0.00 N ATOM 0 H LYS A 388 -2.809 8.513 -4.759 1.00 0.00 H new ATOM 0 HA LYS A 388 -2.327 5.586 -5.023 1.00 0.00 H new ATOM 0 HB2 LYS A 388 -3.648 5.595 -7.184 1.00 0.00 H new ATOM 0 HB3 LYS A 388 -4.700 5.968 -5.833 1.00 0.00 H new ATOM 0 HG2 LYS A 388 -3.482 8.436 -6.830 1.00 0.00 H new ATOM 0 HG3 LYS A 388 -4.229 7.574 -8.161 1.00 0.00 H new ATOM 0 HD2 LYS A 388 -5.741 7.903 -5.545 1.00 0.00 H new ATOM 0 HD3 LYS A 388 -5.696 9.226 -6.694 1.00 0.00 H new ATOM 0 HE2 LYS A 388 -6.390 7.363 -8.476 1.00 0.00 H new ATOM 0 HE3 LYS A 388 -6.894 6.450 -7.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 -8.682 7.923 -7.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 -8.166 8.395 -6.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 -7.677 9.279 -7.661 1.00 0.00 H new ATOM 380 N ASN A 389 -0.207 6.793 -5.840 1.00 0.00 N ATOM 381 CA ASN A 389 0.992 7.230 -6.633 1.00 0.00 C ATOM 382 C ASN A 389 1.673 6.015 -7.287 1.00 0.00 C ATOM 383 O ASN A 389 1.408 4.889 -6.912 1.00 0.00 O ATOM 384 CB ASN A 389 1.939 7.895 -5.624 1.00 0.00 C ATOM 385 CG ASN A 389 1.748 9.417 -5.662 1.00 0.00 C ATOM 386 OD1 ASN A 389 0.699 9.895 -6.045 1.00 0.00 O ATOM 387 ND2 ASN A 389 2.720 10.209 -5.280 1.00 0.00 N ATOM 0 H ASN A 389 -0.002 6.365 -4.937 1.00 0.00 H new ATOM 0 HA ASN A 389 0.716 7.914 -7.436 1.00 0.00 H new ATOM 0 HB2 ASN A 389 1.740 7.519 -4.621 1.00 0.00 H new ATOM 0 HB3 ASN A 389 2.973 7.642 -5.860 1.00 0.00 H new ATOM 0 HD21 ASN A 389 2.593 11.221 -5.305 1.00 0.00 H new ATOM 0 HD22 ASN A 389 3.603 9.814 -4.957 1.00 0.00 H new ATOM 394 N PRO A 390 2.536 6.277 -8.250 1.00 0.00 N ATOM 395 CA PRO A 390 3.253 5.174 -8.947 1.00 0.00 C ATOM 396 C PRO A 390 4.400 4.616 -8.071 1.00 0.00 C ATOM 397 O PRO A 390 4.720 3.452 -8.146 1.00 0.00 O ATOM 398 CB PRO A 390 3.820 5.848 -10.194 1.00 0.00 C ATOM 399 CG PRO A 390 3.955 7.294 -9.834 1.00 0.00 C ATOM 400 CD PRO A 390 2.925 7.598 -8.776 1.00 0.00 C ATOM 0 HA PRO A 390 2.603 4.328 -9.171 1.00 0.00 H new ATOM 0 HB2 PRO A 390 4.784 5.419 -10.469 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.157 5.716 -11.049 1.00 0.00 H new ATOM 0 HG2 PRO A 390 4.958 7.504 -9.463 1.00 0.00 H new ATOM 0 HG3 PRO A 390 3.801 7.923 -10.711 1.00 0.00 H new ATOM 0 HD2 PRO A 390 3.337 8.232 -7.991 1.00 0.00 H new ATOM 0 HD3 PRO A 390 2.069 8.126 -9.196 1.00 0.00 H new ATOM 408 N VAL A 391 5.000 5.433 -7.224 1.00 0.00 N ATOM 409 CA VAL A 391 6.097 4.932 -6.325 1.00 0.00 C ATOM 410 C VAL A 391 5.562 4.594 -4.909 1.00 0.00 C ATOM 411 O VAL A 391 6.150 3.800 -4.200 1.00 0.00 O ATOM 412 CB VAL A 391 7.130 6.059 -6.249 1.00 0.00 C ATOM 413 CG1 VAL A 391 8.303 5.628 -5.364 1.00 0.00 C ATOM 414 CG2 VAL A 391 7.649 6.376 -7.653 1.00 0.00 C ATOM 0 H VAL A 391 4.776 6.423 -7.119 1.00 0.00 H new ATOM 0 HA VAL A 391 6.529 4.012 -6.719 1.00 0.00 H new ATOM 0 HB VAL A 391 6.659 6.945 -5.823 1.00 0.00 H new ATOM 0 HG11 VAL A 391 9.036 6.434 -5.313 1.00 0.00 H new ATOM 0 HG12 VAL A 391 7.939 5.404 -4.361 1.00 0.00 H new ATOM 0 HG13 VAL A 391 8.770 4.739 -5.787 1.00 0.00 H new ATOM 0 HG21 VAL A 391 8.384 7.179 -7.596 1.00 0.00 H new ATOM 0 HG22 VAL A 391 8.114 5.487 -8.078 1.00 0.00 H new ATOM 0 HG23 VAL A 391 6.818 6.689 -8.286 1.00 0.00 H new ATOM 424 N HIS A 392 4.463 5.196 -4.485 1.00 0.00 N ATOM 425 CA HIS A 392 3.910 4.911 -3.110 1.00 0.00 C ATOM 426 C HIS A 392 3.624 3.408 -2.958 1.00 0.00 C ATOM 427 O HIS A 392 3.865 2.836 -1.912 1.00 0.00 O ATOM 428 CB HIS A 392 2.613 5.744 -3.016 1.00 0.00 C ATOM 429 CG HIS A 392 1.808 5.355 -1.809 1.00 0.00 C ATOM 430 ND1 HIS A 392 1.916 6.012 -0.594 1.00 0.00 N ATOM 431 CD2 HIS A 392 0.864 4.384 -1.633 1.00 0.00 C ATOM 432 CE1 HIS A 392 1.048 5.430 0.254 1.00 0.00 C ATOM 433 NE2 HIS A 392 0.380 4.432 -0.332 1.00 0.00 N ATOM 0 H HIS A 392 3.927 5.871 -5.031 1.00 0.00 H new ATOM 0 HA HIS A 392 4.608 5.175 -2.315 1.00 0.00 H new ATOM 0 HB2 HIS A 392 2.861 6.804 -2.966 1.00 0.00 H new ATOM 0 HB3 HIS A 392 2.017 5.598 -3.917 1.00 0.00 H new ATOM 0 HD1 HIS A 392 2.538 6.792 -0.382 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.542 3.685 -2.391 1.00 0.00 H new ATOM 0 HE1 HIS A 392 0.909 5.732 1.281 1.00 0.00 H new ATOM 441 N PHE A 393 3.148 2.755 -4.001 1.00 0.00 N ATOM 442 CA PHE A 393 2.899 1.275 -3.891 1.00 0.00 C ATOM 443 C PHE A 393 4.221 0.574 -3.528 1.00 0.00 C ATOM 444 O PHE A 393 4.226 -0.418 -2.823 1.00 0.00 O ATOM 445 CB PHE A 393 2.398 0.801 -5.265 1.00 0.00 C ATOM 446 CG PHE A 393 0.933 1.137 -5.412 1.00 0.00 C ATOM 447 CD1 PHE A 393 -0.005 0.659 -4.457 1.00 0.00 C ATOM 448 CD2 PHE A 393 0.492 1.931 -6.504 1.00 0.00 C ATOM 449 CE1 PHE A 393 -1.383 0.977 -4.595 1.00 0.00 C ATOM 450 CE2 PHE A 393 -0.886 2.248 -6.642 1.00 0.00 C ATOM 451 CZ PHE A 393 -1.824 1.770 -5.688 1.00 0.00 C ATOM 0 H PHE A 393 2.926 3.173 -4.905 1.00 0.00 H new ATOM 0 HA PHE A 393 2.163 1.043 -3.121 1.00 0.00 H new ATOM 0 HB2 PHE A 393 2.973 1.279 -6.058 1.00 0.00 H new ATOM 0 HB3 PHE A 393 2.547 -0.274 -5.367 1.00 0.00 H new ATOM 0 HD1 PHE A 393 0.329 0.054 -3.627 1.00 0.00 H new ATOM 0 HD2 PHE A 393 1.205 2.294 -7.230 1.00 0.00 H new ATOM 0 HE1 PHE A 393 -2.096 0.616 -3.868 1.00 0.00 H new ATOM 0 HE2 PHE A 393 -1.221 2.852 -7.472 1.00 0.00 H new ATOM 0 HZ PHE A 393 -2.872 2.009 -5.794 1.00 0.00 H new ATOM 461 N GLN A 394 5.346 1.083 -4.007 1.00 0.00 N ATOM 462 CA GLN A 394 6.652 0.417 -3.670 1.00 0.00 C ATOM 463 C GLN A 394 7.055 0.729 -2.217 1.00 0.00 C ATOM 464 O GLN A 394 7.645 -0.100 -1.553 1.00 0.00 O ATOM 465 CB GLN A 394 7.709 0.965 -4.641 1.00 0.00 C ATOM 466 CG GLN A 394 7.510 0.347 -6.030 1.00 0.00 C ATOM 467 CD GLN A 394 6.763 1.340 -6.924 1.00 0.00 C ATOM 468 OE1 GLN A 394 7.376 2.162 -7.572 1.00 0.00 O ATOM 469 NE2 GLN A 394 5.456 1.296 -6.999 1.00 0.00 N ATOM 0 H GLN A 394 5.413 1.909 -4.601 1.00 0.00 H new ATOM 0 HA GLN A 394 6.564 -0.665 -3.765 1.00 0.00 H new ATOM 0 HB2 GLN A 394 7.632 2.051 -4.702 1.00 0.00 H new ATOM 0 HB3 GLN A 394 8.709 0.737 -4.271 1.00 0.00 H new ATOM 0 HG2 GLN A 394 8.475 0.098 -6.471 1.00 0.00 H new ATOM 0 HG3 GLN A 394 6.947 -0.583 -5.950 1.00 0.00 H new ATOM 0 HE21 GLN A 394 4.937 0.606 -6.456 1.00 0.00 H new ATOM 0 HE22 GLN A 394 4.957 1.951 -7.601 1.00 0.00 H new ATOM 478 N HIS A 395 6.765 1.917 -1.720 1.00 0.00 N ATOM 479 CA HIS A 395 7.167 2.256 -0.303 1.00 0.00 C ATOM 480 C HIS A 395 6.267 1.552 0.735 1.00 0.00 C ATOM 481 O HIS A 395 6.708 1.269 1.834 1.00 0.00 O ATOM 482 CB HIS A 395 7.026 3.780 -0.165 1.00 0.00 C ATOM 483 CG HIS A 395 8.268 4.457 -0.679 1.00 0.00 C ATOM 484 ND1 HIS A 395 8.713 5.665 -0.163 1.00 0.00 N ATOM 485 CD2 HIS A 395 9.163 4.120 -1.665 1.00 0.00 C ATOM 486 CE1 HIS A 395 9.827 6.008 -0.835 1.00 0.00 C ATOM 487 NE2 HIS A 395 10.145 5.101 -1.762 1.00 0.00 N ATOM 0 H HIS A 395 6.275 2.657 -2.223 1.00 0.00 H new ATOM 0 HA HIS A 395 8.186 1.919 -0.113 1.00 0.00 H new ATOM 0 HB2 HIS A 395 6.155 4.126 -0.723 1.00 0.00 H new ATOM 0 HB3 HIS A 395 6.862 4.046 0.879 1.00 0.00 H new ATOM 0 HD2 HIS A 395 9.112 3.229 -2.273 1.00 0.00 H new ATOM 0 HE1 HIS A 395 10.395 6.907 -0.648 1.00 0.00 H new ATOM 0 HE2 HIS A 395 10.938 5.123 -2.404 1.00 0.00 H new ATOM 496 N PHE A 396 5.014 1.280 0.421 1.00 0.00 N ATOM 497 CA PHE A 396 4.118 0.613 1.424 1.00 0.00 C ATOM 498 C PHE A 396 3.351 -0.555 0.778 1.00 0.00 C ATOM 499 O PHE A 396 2.924 -0.467 -0.358 1.00 0.00 O ATOM 500 CB PHE A 396 3.128 1.700 1.872 1.00 0.00 C ATOM 501 CG PHE A 396 3.866 2.914 2.401 1.00 0.00 C ATOM 502 CD1 PHE A 396 4.226 3.967 1.515 1.00 0.00 C ATOM 503 CD2 PHE A 396 4.189 3.009 3.783 1.00 0.00 C ATOM 504 CE1 PHE A 396 4.909 5.111 2.010 1.00 0.00 C ATOM 505 CE2 PHE A 396 4.870 4.156 4.276 1.00 0.00 C ATOM 506 CZ PHE A 396 5.230 5.206 3.389 1.00 0.00 C ATOM 0 H PHE A 396 4.580 1.490 -0.478 1.00 0.00 H new ATOM 0 HA PHE A 396 4.689 0.202 2.257 1.00 0.00 H new ATOM 0 HB2 PHE A 396 2.495 1.990 1.033 1.00 0.00 H new ATOM 0 HB3 PHE A 396 2.470 1.303 2.645 1.00 0.00 H new ATOM 0 HD1 PHE A 396 3.980 3.897 0.466 1.00 0.00 H new ATOM 0 HD2 PHE A 396 3.917 2.211 4.458 1.00 0.00 H new ATOM 0 HE1 PHE A 396 5.184 5.909 1.336 1.00 0.00 H new ATOM 0 HE2 PHE A 396 5.114 4.229 5.326 1.00 0.00 H new ATOM 0 HZ PHE A 396 5.748 6.076 3.764 1.00 0.00 H new ATOM 516 N SER A 397 3.142 -1.636 1.505 1.00 0.00 N ATOM 517 CA SER A 397 2.370 -2.789 0.941 1.00 0.00 C ATOM 518 C SER A 397 0.883 -2.492 1.116 1.00 0.00 C ATOM 519 O SER A 397 0.521 -1.544 1.790 1.00 0.00 O ATOM 520 CB SER A 397 2.763 -4.034 1.759 1.00 0.00 C ATOM 521 OG SER A 397 4.134 -4.334 1.532 1.00 0.00 O ATOM 0 H SER A 397 3.474 -1.765 2.461 1.00 0.00 H new ATOM 0 HA SER A 397 2.581 -2.951 -0.116 1.00 0.00 H new ATOM 0 HB2 SER A 397 2.589 -3.855 2.820 1.00 0.00 H new ATOM 0 HB3 SER A 397 2.141 -4.882 1.472 1.00 0.00 H new ATOM 0 HG SER A 397 4.416 -5.053 2.135 1.00 0.00 H new ATOM 527 N HIS A 398 0.014 -3.276 0.533 1.00 0.00 N ATOM 528 CA HIS A 398 -1.446 -3.015 0.693 1.00 0.00 C ATOM 529 C HIS A 398 -2.200 -4.350 0.759 1.00 0.00 C ATOM 530 O HIS A 398 -1.698 -5.350 0.279 1.00 0.00 O ATOM 531 CB HIS A 398 -1.857 -2.229 -0.557 1.00 0.00 C ATOM 532 CG HIS A 398 -1.287 -0.834 -0.506 1.00 0.00 C ATOM 533 ND1 HIS A 398 -0.067 -0.509 -1.083 1.00 0.00 N ATOM 534 CD2 HIS A 398 -1.766 0.335 0.036 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.145 0.805 -0.874 1.00 0.00 C ATOM 536 NE2 HIS A 398 -0.861 1.367 -0.198 1.00 0.00 N ATOM 0 H HIS A 398 0.251 -4.082 -0.045 1.00 0.00 H new ATOM 0 HA HIS A 398 -1.673 -2.463 1.605 1.00 0.00 H new ATOM 0 HB2 HIS A 398 -1.502 -2.742 -1.451 1.00 0.00 H new ATOM 0 HB3 HIS A 398 -2.944 -2.183 -0.626 1.00 0.00 H new ATOM 0 HD2 HIS A 398 -2.703 0.437 0.564 1.00 0.00 H new ATOM 0 HE1 HIS A 398 1.021 1.339 -1.212 1.00 0.00 H new ATOM 0 HE2 HIS A 398 -0.948 2.343 0.086 1.00 0.00 H new ATOM 544 N PRO A 399 -3.381 -4.344 1.335 1.00 0.00 N ATOM 545 CA PRO A 399 -4.164 -5.602 1.417 1.00 0.00 C ATOM 546 C PRO A 399 -4.505 -6.061 -0.006 1.00 0.00 C ATOM 547 O PRO A 399 -4.815 -5.247 -0.856 1.00 0.00 O ATOM 548 CB PRO A 399 -5.401 -5.205 2.226 1.00 0.00 C ATOM 549 CG PRO A 399 -5.516 -3.727 2.042 1.00 0.00 C ATOM 550 CD PRO A 399 -4.105 -3.209 1.931 1.00 0.00 C ATOM 0 HA PRO A 399 -3.644 -6.437 1.887 1.00 0.00 H new ATOM 0 HB2 PRO A 399 -6.292 -5.719 1.866 1.00 0.00 H new ATOM 0 HB3 PRO A 399 -5.286 -5.465 3.278 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -6.090 -3.489 1.146 1.00 0.00 H new ATOM 0 HG3 PRO A 399 -6.034 -3.269 2.884 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -4.050 -2.320 1.302 1.00 0.00 H new ATOM 0 HD3 PRO A 399 -3.697 -2.937 2.905 1.00 0.00 H new ATOM 558 N GLY A 400 -4.430 -7.345 -0.290 1.00 0.00 N ATOM 559 CA GLY A 400 -4.729 -7.810 -1.678 1.00 0.00 C ATOM 560 C GLY A 400 -3.428 -7.986 -2.502 1.00 0.00 C ATOM 561 O GLY A 400 -3.485 -8.410 -3.642 1.00 0.00 O ATOM 0 H GLY A 400 -4.178 -8.078 0.373 1.00 0.00 H new ATOM 0 HA2 GLY A 400 -5.269 -8.756 -1.639 1.00 0.00 H new ATOM 0 HA3 GLY A 400 -5.382 -7.091 -2.173 1.00 0.00 H new ATOM 565 N ASP A 401 -2.256 -7.700 -1.946 1.00 0.00 N ATOM 566 CA ASP A 401 -1.006 -7.895 -2.714 1.00 0.00 C ATOM 567 C ASP A 401 -0.188 -8.980 -2.027 1.00 0.00 C ATOM 568 O ASP A 401 -0.540 -9.426 -0.949 1.00 0.00 O ATOM 569 CB ASP A 401 -0.268 -6.559 -2.667 1.00 0.00 C ATOM 570 CG ASP A 401 -0.592 -5.753 -3.924 1.00 0.00 C ATOM 571 OD1 ASP A 401 -0.580 -6.336 -4.997 1.00 0.00 O ATOM 572 OD2 ASP A 401 -0.847 -4.568 -3.795 1.00 0.00 O ATOM 0 H ASP A 401 -2.133 -7.343 -0.998 1.00 0.00 H new ATOM 0 HA ASP A 401 -1.187 -8.198 -3.745 1.00 0.00 H new ATOM 0 HB2 ASP A 401 -0.562 -6.000 -1.778 1.00 0.00 H new ATOM 0 HB3 ASP A 401 0.807 -6.727 -2.597 1.00 0.00 H new ATOM 577 N SER A 402 0.895 -9.407 -2.617 1.00 0.00 N ATOM 578 CA SER A 402 1.712 -10.464 -1.948 1.00 0.00 C ATOM 579 C SER A 402 2.503 -9.864 -0.778 1.00 0.00 C ATOM 580 O SER A 402 2.796 -10.553 0.181 1.00 0.00 O ATOM 581 CB SER A 402 2.669 -11.019 -3.005 1.00 0.00 C ATOM 582 OG SER A 402 3.658 -10.041 -3.313 1.00 0.00 O ATOM 0 H SER A 402 1.246 -9.079 -3.516 1.00 0.00 H new ATOM 0 HA SER A 402 1.076 -11.252 -1.545 1.00 0.00 H new ATOM 0 HB2 SER A 402 3.144 -11.929 -2.638 1.00 0.00 H new ATOM 0 HB3 SER A 402 2.116 -11.288 -3.905 1.00 0.00 H new ATOM 0 HG SER A 402 4.250 -9.920 -2.541 1.00 0.00 H new ATOM 588 N ASP A 403 2.910 -8.611 -0.859 1.00 0.00 N ATOM 589 CA ASP A 403 3.751 -8.031 0.250 1.00 0.00 C ATOM 590 C ASP A 403 2.945 -7.580 1.478 1.00 0.00 C ATOM 591 O ASP A 403 3.549 -7.177 2.454 1.00 0.00 O ATOM 592 CB ASP A 403 4.480 -6.824 -0.362 1.00 0.00 C ATOM 593 CG ASP A 403 5.501 -7.311 -1.396 1.00 0.00 C ATOM 594 OD1 ASP A 403 5.232 -8.313 -2.038 1.00 0.00 O ATOM 595 OD2 ASP A 403 6.533 -6.675 -1.527 1.00 0.00 O ATOM 0 H ASP A 403 2.701 -7.976 -1.629 1.00 0.00 H new ATOM 0 HA ASP A 403 4.426 -8.802 0.621 1.00 0.00 H new ATOM 0 HB2 ASP A 403 3.762 -6.153 -0.833 1.00 0.00 H new ATOM 0 HB3 ASP A 403 4.982 -6.255 0.420 1.00 0.00 H new ATOM 600 N TYR A 404 1.612 -7.601 1.462 1.00 0.00 N ATOM 601 CA TYR A 404 0.829 -7.130 2.687 1.00 0.00 C ATOM 602 C TYR A 404 1.489 -7.623 3.990 1.00 0.00 C ATOM 603 O TYR A 404 1.644 -8.812 4.201 1.00 0.00 O ATOM 604 CB TYR A 404 -0.578 -7.735 2.564 1.00 0.00 C ATOM 605 CG TYR A 404 -1.555 -6.991 3.453 1.00 0.00 C ATOM 606 CD1 TYR A 404 -1.587 -5.567 3.460 1.00 0.00 C ATOM 607 CD2 TYR A 404 -2.454 -7.721 4.278 1.00 0.00 C ATOM 608 CE1 TYR A 404 -2.514 -4.879 4.289 1.00 0.00 C ATOM 609 CE2 TYR A 404 -3.380 -7.032 5.109 1.00 0.00 C ATOM 610 CZ TYR A 404 -3.410 -5.612 5.114 1.00 0.00 C ATOM 611 OH TYR A 404 -4.311 -4.943 5.918 1.00 0.00 O ATOM 0 H TYR A 404 1.043 -7.915 0.676 1.00 0.00 H new ATOM 0 HA TYR A 404 0.803 -6.041 2.726 1.00 0.00 H new ATOM 0 HB2 TYR A 404 -0.911 -7.687 1.527 1.00 0.00 H new ATOM 0 HB3 TYR A 404 -0.553 -8.788 2.843 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.906 -5.009 2.834 1.00 0.00 H new ATOM 0 HD2 TYR A 404 -2.434 -8.801 4.274 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -2.538 -3.799 4.292 1.00 0.00 H new ATOM 0 HE2 TYR A 404 -4.060 -7.589 5.736 1.00 0.00 H new ATOM 0 HH TYR A 404 -4.850 -5.592 6.416 1.00 0.00 H new