USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=12 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 126:sc= 0.974 USER MOD Set 1.2: A 385 CYS SG : rot 111:sc= -1.04 USER MOD Set 1.3: A 392 HIS : no HE2:sc= -1.93 K(o=-3.6,f=-6.3!) USER MOD Set 1.4: A 398 HIS : no HD1:sc= -1.59 K(o=-3.6,f=-4.9!) 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 112:sc= 1.19 USER MOD Single : A 380 MET CE :methyl 146:sc= -0.579 (180deg=-3.84!) USER MOD Single : A 381 TYR OH : rot 180:sc= 0 USER MOD Single : A 384 ASN :FLIP amide:sc= -0.541 F(o=-2,f=-0.54) 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=-0.098) USER MOD Single : A 394 GLN : amide:sc= -2.08 X(o=-2.1,f=-2.6!) USER MOD Single : A 395 HIS : no HD1:sc= -2.01 X(o=-2,f=-2) USER MOD Single : A 397 SER OG : rot 155:sc= -2.05! USER MOD Single : A 402 SER OG : rot 180:sc= 0 USER MOD Single : A 404 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N VAL A 374 10.101 -8.086 -1.693 1.00 0.00 N ATOM 138 CA VAL A 374 10.417 -7.857 -0.251 1.00 0.00 C ATOM 139 C VAL A 374 9.120 -7.662 0.555 1.00 0.00 C ATOM 140 O VAL A 374 8.097 -7.298 0.005 1.00 0.00 O ATOM 141 CB VAL A 374 11.260 -6.575 -0.225 1.00 0.00 C ATOM 142 CG1 VAL A 374 11.634 -6.229 1.219 1.00 0.00 C ATOM 143 CG2 VAL A 374 12.540 -6.781 -1.042 1.00 0.00 C ATOM 0 HA VAL A 374 10.944 -8.702 0.193 1.00 0.00 H new ATOM 0 HB VAL A 374 10.679 -5.760 -0.656 1.00 0.00 H new ATOM 0 HG11 VAL A 374 12.232 -5.318 1.232 1.00 0.00 H new ATOM 0 HG12 VAL A 374 10.727 -6.075 1.803 1.00 0.00 H new ATOM 0 HG13 VAL A 374 12.210 -7.047 1.652 1.00 0.00 H new ATOM 0 HG21 VAL A 374 13.136 -5.868 -1.021 1.00 0.00 H new ATOM 0 HG22 VAL A 374 13.117 -7.601 -0.614 1.00 0.00 H new ATOM 0 HG23 VAL A 374 12.279 -7.020 -2.073 1.00 0.00 H new ATOM 153 N LYS A 375 9.157 -7.879 1.854 1.00 0.00 N ATOM 154 CA LYS A 375 7.913 -7.676 2.677 1.00 0.00 C ATOM 155 C LYS A 375 7.776 -6.183 3.026 1.00 0.00 C ATOM 156 O LYS A 375 8.160 -5.750 4.096 1.00 0.00 O ATOM 157 CB LYS A 375 8.068 -8.518 3.954 1.00 0.00 C ATOM 158 CG LYS A 375 7.334 -9.847 3.775 1.00 0.00 C ATOM 159 CD LYS A 375 8.231 -10.829 3.022 1.00 0.00 C ATOM 160 CE LYS A 375 7.412 -12.056 2.617 1.00 0.00 C ATOM 161 NZ LYS A 375 8.413 -13.044 2.127 1.00 0.00 N ATOM 0 H LYS A 375 9.980 -8.183 2.373 1.00 0.00 H new ATOM 0 HA LYS A 375 7.020 -7.982 2.133 1.00 0.00 H new ATOM 0 HB2 LYS A 375 9.123 -8.697 4.159 1.00 0.00 H new ATOM 0 HB3 LYS A 375 7.664 -7.978 4.810 1.00 0.00 H new ATOM 0 HG2 LYS A 375 7.063 -10.258 4.747 1.00 0.00 H new ATOM 0 HG3 LYS A 375 6.406 -9.691 3.225 1.00 0.00 H new ATOM 0 HD2 LYS A 375 8.651 -10.350 2.138 1.00 0.00 H new ATOM 0 HD3 LYS A 375 9.069 -11.129 3.651 1.00 0.00 H new ATOM 0 HE2 LYS A 375 6.849 -12.451 3.463 1.00 0.00 H new ATOM 0 HE3 LYS A 375 6.689 -11.809 1.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 7.926 -13.914 1.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 8.929 -12.643 1.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 9.084 -13.266 2.890 1.00 0.00 H new ATOM 175 N ARG A 376 7.224 -5.400 2.122 1.00 0.00 N ATOM 176 CA ARG A 376 7.057 -3.940 2.404 1.00 0.00 C ATOM 177 C ARG A 376 6.137 -3.743 3.605 1.00 0.00 C ATOM 178 O ARG A 376 5.265 -4.551 3.866 1.00 0.00 O ATOM 179 CB ARG A 376 6.461 -3.273 1.147 1.00 0.00 C ATOM 180 CG ARG A 376 7.520 -2.384 0.471 1.00 0.00 C ATOM 181 CD ARG A 376 8.038 -1.316 1.463 1.00 0.00 C ATOM 182 NE ARG A 376 8.830 -0.319 0.656 1.00 0.00 N ATOM 183 CZ ARG A 376 9.753 0.445 1.225 1.00 0.00 C ATOM 184 NH1 ARG A 376 10.006 0.377 2.512 1.00 0.00 N ATOM 185 NH2 ARG A 376 10.426 1.296 0.494 1.00 0.00 N ATOM 0 H ARG A 376 6.886 -5.709 1.211 1.00 0.00 H new ATOM 0 HA ARG A 376 8.019 -3.486 2.641 1.00 0.00 H new ATOM 0 HB2 ARG A 376 6.116 -4.036 0.449 1.00 0.00 H new ATOM 0 HB3 ARG A 376 5.592 -2.674 1.420 1.00 0.00 H new ATOM 0 HG2 ARG A 376 8.350 -2.998 0.121 1.00 0.00 H new ATOM 0 HG3 ARG A 376 7.091 -1.898 -0.405 1.00 0.00 H new ATOM 0 HD2 ARG A 376 7.208 -0.828 1.973 1.00 0.00 H new ATOM 0 HD3 ARG A 376 8.661 -1.773 2.232 1.00 0.00 H new ATOM 0 HE ARG A 376 8.653 -0.230 -0.345 1.00 0.00 H new ATOM 0 HH11 ARG A 376 9.487 -0.275 3.100 1.00 0.00 H new ATOM 0 HH12 ARG A 376 10.721 0.976 2.923 1.00 0.00 H new ATOM 0 HH21 ARG A 376 10.239 1.369 -0.506 1.00 0.00 H new ATOM 0 HH22 ARG A 376 11.137 1.887 0.924 1.00 0.00 H new ATOM 199 N THR A 377 6.315 -2.662 4.325 1.00 0.00 N ATOM 200 CA THR A 377 5.431 -2.403 5.503 1.00 0.00 C ATOM 201 C THR A 377 4.048 -2.057 4.948 1.00 0.00 C ATOM 202 O THR A 377 3.955 -1.336 3.975 1.00 0.00 O ATOM 203 CB THR A 377 6.087 -1.221 6.254 1.00 0.00 C ATOM 204 OG1 THR A 377 7.153 -1.716 7.053 1.00 0.00 O ATOM 205 CG2 THR A 377 5.081 -0.498 7.160 1.00 0.00 C ATOM 0 H THR A 377 7.028 -1.954 4.150 1.00 0.00 H new ATOM 0 HA THR A 377 5.316 -3.244 6.187 1.00 0.00 H new ATOM 0 HB THR A 377 6.453 -0.509 5.514 1.00 0.00 H new ATOM 0 HG1 THR A 377 7.576 -0.973 7.531 1.00 0.00 H new ATOM 0 HG21 THR A 377 5.579 0.326 7.671 1.00 0.00 H new ATOM 0 HG22 THR A 377 4.262 -0.109 6.556 1.00 0.00 H new ATOM 0 HG23 THR A 377 4.687 -1.197 7.898 1.00 0.00 H new ATOM 213 N SER A 378 2.971 -2.536 5.541 1.00 0.00 N ATOM 214 CA SER A 378 1.610 -2.184 4.984 1.00 0.00 C ATOM 215 C SER A 378 1.476 -0.660 4.914 1.00 0.00 C ATOM 216 O SER A 378 2.289 0.052 5.476 1.00 0.00 O ATOM 217 CB SER A 378 0.554 -2.764 5.927 1.00 0.00 C ATOM 218 OG SER A 378 -0.731 -2.659 5.317 1.00 0.00 O ATOM 0 H SER A 378 2.970 -3.139 6.364 1.00 0.00 H new ATOM 0 HA SER A 378 1.479 -2.593 3.982 1.00 0.00 H new ATOM 0 HB2 SER A 378 0.780 -3.807 6.148 1.00 0.00 H new ATOM 0 HB3 SER A 378 0.564 -2.228 6.876 1.00 0.00 H new ATOM 0 HG SER A 378 -1.061 -3.554 5.093 1.00 0.00 H new ATOM 224 N CYS A 379 0.465 -0.142 4.260 1.00 0.00 N ATOM 225 CA CYS A 379 0.310 1.351 4.204 1.00 0.00 C ATOM 226 C CYS A 379 -0.469 1.829 5.438 1.00 0.00 C ATOM 227 O CYS A 379 -1.224 1.076 6.024 1.00 0.00 O ATOM 228 CB CYS A 379 -0.482 1.639 2.921 1.00 0.00 C ATOM 229 SG CYS A 379 -0.689 3.418 2.696 1.00 0.00 S ATOM 0 H CYS A 379 -0.251 -0.676 3.768 1.00 0.00 H new ATOM 0 HA CYS A 379 1.270 1.867 4.199 1.00 0.00 H new ATOM 0 HB2 CYS A 379 0.038 1.215 2.062 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.458 1.156 2.972 1.00 0.00 H new ATOM 0 HG CYS A 379 -0.265 3.758 1.515 1.00 0.00 H new ATOM 234 N MET A 380 -0.293 3.070 5.845 1.00 0.00 N ATOM 235 CA MET A 380 -1.035 3.584 7.062 1.00 0.00 C ATOM 236 C MET A 380 -2.539 3.293 6.962 1.00 0.00 C ATOM 237 O MET A 380 -3.178 2.996 7.954 1.00 0.00 O ATOM 238 CB MET A 380 -0.801 5.099 7.096 1.00 0.00 C ATOM 239 CG MET A 380 0.687 5.372 7.355 1.00 0.00 C ATOM 240 SD MET A 380 1.383 6.419 6.044 1.00 0.00 S ATOM 241 CE MET A 380 0.135 7.728 6.088 1.00 0.00 C ATOM 0 H MET A 380 0.324 3.747 5.396 1.00 0.00 H new ATOM 0 HA MET A 380 -0.675 3.093 7.966 1.00 0.00 H new ATOM 0 HB2 MET A 380 -1.107 5.548 6.151 1.00 0.00 H new ATOM 0 HB3 MET A 380 -1.409 5.556 7.877 1.00 0.00 H new ATOM 0 HG2 MET A 380 0.810 5.861 8.322 1.00 0.00 H new ATOM 0 HG3 MET A 380 1.232 4.429 7.403 1.00 0.00 H new ATOM 0 HE1 MET A 380 0.605 8.686 5.865 1.00 0.00 H new ATOM 0 HE2 MET A 380 -0.636 7.520 5.346 1.00 0.00 H new ATOM 0 HE3 MET A 380 -0.316 7.767 7.079 1.00 0.00 H new ATOM 251 N TYR A 381 -3.106 3.356 5.776 1.00 0.00 N ATOM 252 CA TYR A 381 -4.558 3.058 5.636 1.00 0.00 C ATOM 253 C TYR A 381 -4.772 2.071 4.483 1.00 0.00 C ATOM 254 O TYR A 381 -5.728 2.199 3.749 1.00 0.00 O ATOM 255 CB TYR A 381 -5.246 4.380 5.277 1.00 0.00 C ATOM 256 CG TYR A 381 -4.828 5.520 6.180 1.00 0.00 C ATOM 257 CD1 TYR A 381 -3.653 6.261 5.882 1.00 0.00 C ATOM 258 CD2 TYR A 381 -5.646 5.894 7.280 1.00 0.00 C ATOM 259 CE1 TYR A 381 -3.294 7.372 6.686 1.00 0.00 C ATOM 260 CE2 TYR A 381 -5.286 7.010 8.083 1.00 0.00 C ATOM 261 CZ TYR A 381 -4.110 7.748 7.786 1.00 0.00 C ATOM 262 OH TYR A 381 -3.759 8.832 8.568 1.00 0.00 O ATOM 0 H TYR A 381 -2.625 3.599 4.910 1.00 0.00 H new ATOM 0 HA TYR A 381 -4.956 2.627 6.555 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -5.014 4.637 4.243 1.00 0.00 H new ATOM 0 HB3 TYR A 381 -6.327 4.251 5.338 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -3.034 5.978 5.044 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -6.540 5.331 7.505 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -2.399 7.933 6.462 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -5.907 7.297 8.919 1.00 0.00 H new ATOM 0 HH TYR A 381 -4.425 8.953 9.277 1.00 0.00 H new ATOM 272 N GLY A 382 -3.880 1.115 4.284 1.00 0.00 N ATOM 273 CA GLY A 382 -4.015 0.141 3.140 1.00 0.00 C ATOM 274 C GLY A 382 -5.474 -0.275 2.854 1.00 0.00 C ATOM 275 O GLY A 382 -5.898 -0.273 1.713 1.00 0.00 O ATOM 0 H GLY A 382 -3.059 0.968 4.871 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -3.590 0.588 2.241 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -3.428 -0.750 3.361 1.00 0.00 H new ATOM 279 N ALA A 383 -6.247 -0.621 3.861 1.00 0.00 N ATOM 280 CA ALA A 383 -7.678 -1.025 3.585 1.00 0.00 C ATOM 281 C ALA A 383 -8.445 0.112 2.878 1.00 0.00 C ATOM 282 O ALA A 383 -9.394 -0.143 2.158 1.00 0.00 O ATOM 283 CB ALA A 383 -8.325 -1.333 4.942 1.00 0.00 C ATOM 0 H ALA A 383 -5.963 -0.643 4.841 1.00 0.00 H new ATOM 0 HA ALA A 383 -7.708 -1.893 2.927 1.00 0.00 H new ATOM 0 HB1 ALA A 383 -9.363 -1.630 4.791 1.00 0.00 H new ATOM 0 HB2 ALA A 383 -7.782 -2.144 5.428 1.00 0.00 H new ATOM 0 HB3 ALA A 383 -8.290 -0.444 5.572 1.00 0.00 H new ATOM 289 N ASN A 384 -8.054 1.359 3.070 1.00 0.00 N ATOM 290 CA ASN A 384 -8.781 2.484 2.399 1.00 0.00 C ATOM 291 C ASN A 384 -7.794 3.517 1.817 1.00 0.00 C ATOM 292 O ASN A 384 -8.145 4.667 1.679 1.00 0.00 O ATOM 293 CB ASN A 384 -9.619 3.150 3.498 1.00 0.00 C ATOM 294 CG ASN A 384 -10.456 2.104 4.252 1.00 0.00 C ATOM 295 OD1 ASN A 384 -9.895 1.366 5.180 1.00 0.00 O flip ATOM 296 ND2 ASN A 384 -11.634 1.956 3.994 1.00 0.00 N flip ATOM 0 H ASN A 384 -7.269 1.639 3.658 1.00 0.00 H new ATOM 0 HA ASN A 384 -9.388 2.114 1.573 1.00 0.00 H new ATOM 0 HB2 ASN A 384 -8.964 3.671 4.196 1.00 0.00 H new ATOM 0 HB3 ASN A 384 -10.276 3.900 3.057 1.00 0.00 H new ATOM 0 HD21 ASN A 384 -12.074 2.528 3.273 1.00 0.00 H new ATOM 0 HD22 ASN A 384 -12.183 1.260 4.498 1.00 0.00 H new ATOM 303 N CYS A 385 -6.564 3.138 1.500 1.00 0.00 N ATOM 304 CA CYS A 385 -5.566 4.144 0.950 1.00 0.00 C ATOM 305 C CYS A 385 -6.169 4.952 -0.223 1.00 0.00 C ATOM 306 O CYS A 385 -6.046 4.566 -1.369 1.00 0.00 O ATOM 307 CB CYS A 385 -4.369 3.315 0.450 1.00 0.00 C ATOM 308 SG CYS A 385 -3.003 4.415 -0.004 1.00 0.00 S ATOM 0 H CYS A 385 -6.209 2.187 1.596 1.00 0.00 H new ATOM 0 HA CYS A 385 -5.280 4.864 1.716 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -4.046 2.622 1.227 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -4.665 2.715 -0.410 1.00 0.00 H new ATOM 0 HG CYS A 385 -2.028 4.268 0.843 1.00 0.00 H new ATOM 313 N TYR A 386 -6.840 6.056 0.056 1.00 0.00 N ATOM 314 CA TYR A 386 -7.471 6.862 -1.051 1.00 0.00 C ATOM 315 C TYR A 386 -6.407 7.369 -2.047 1.00 0.00 C ATOM 316 O TYR A 386 -6.650 7.410 -3.239 1.00 0.00 O ATOM 317 CB TYR A 386 -8.212 8.050 -0.371 1.00 0.00 C ATOM 318 CG TYR A 386 -7.228 9.092 0.134 1.00 0.00 C ATOM 319 CD1 TYR A 386 -6.709 10.059 -0.766 1.00 0.00 C ATOM 320 CD2 TYR A 386 -6.815 9.097 1.496 1.00 0.00 C ATOM 321 CE1 TYR A 386 -5.783 11.030 -0.311 1.00 0.00 C ATOM 322 CE2 TYR A 386 -5.880 10.071 1.958 1.00 0.00 C ATOM 323 CZ TYR A 386 -5.367 11.038 1.047 1.00 0.00 C ATOM 324 OH TYR A 386 -4.466 11.985 1.474 1.00 0.00 O ATOM 0 H TYR A 386 -6.977 6.430 0.995 1.00 0.00 H new ATOM 0 HA TYR A 386 -8.165 6.250 -1.628 1.00 0.00 H new ATOM 0 HB2 TYR A 386 -8.899 8.509 -1.082 1.00 0.00 H new ATOM 0 HB3 TYR A 386 -8.813 7.680 0.460 1.00 0.00 H new ATOM 0 HD1 TYR A 386 -7.021 10.055 -1.800 1.00 0.00 H new ATOM 0 HD2 TYR A 386 -7.210 8.362 2.181 1.00 0.00 H new ATOM 0 HE1 TYR A 386 -5.393 11.766 -0.998 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -5.564 10.075 2.991 1.00 0.00 H new ATOM 0 HH TYR A 386 -4.284 11.857 2.428 1.00 0.00 H new ATOM 334 N ARG A 387 -5.241 7.768 -1.573 1.00 0.00 N ATOM 335 CA ARG A 387 -4.192 8.283 -2.526 1.00 0.00 C ATOM 336 C ARG A 387 -3.835 7.201 -3.559 1.00 0.00 C ATOM 337 O ARG A 387 -3.915 6.021 -3.274 1.00 0.00 O ATOM 338 CB ARG A 387 -2.962 8.679 -1.684 1.00 0.00 C ATOM 339 CG ARG A 387 -2.360 7.451 -0.991 1.00 0.00 C ATOM 340 CD ARG A 387 -1.064 7.855 -0.270 1.00 0.00 C ATOM 341 NE ARG A 387 -0.009 8.014 -1.337 1.00 0.00 N ATOM 342 CZ ARG A 387 1.040 8.805 -1.149 1.00 0.00 C ATOM 343 NH1 ARG A 387 1.230 9.442 -0.016 1.00 0.00 N ATOM 344 NH2 ARG A 387 1.924 8.943 -2.104 1.00 0.00 N ATOM 0 H ARG A 387 -4.974 7.760 -0.589 1.00 0.00 H new ATOM 0 HA ARG A 387 -4.558 9.147 -3.081 1.00 0.00 H new ATOM 0 HB2 ARG A 387 -2.213 9.145 -2.323 1.00 0.00 H new ATOM 0 HB3 ARG A 387 -3.249 9.419 -0.937 1.00 0.00 H new ATOM 0 HG2 ARG A 387 -3.072 7.037 -0.277 1.00 0.00 H new ATOM 0 HG3 ARG A 387 -2.153 6.671 -1.724 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -1.201 8.785 0.281 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -0.771 7.095 0.455 1.00 0.00 H new ATOM 0 HE ARG A 387 -0.103 7.506 -2.216 1.00 0.00 H new ATOM 0 HH11 ARG A 387 0.562 9.335 0.747 1.00 0.00 H new ATOM 0 HH12 ARG A 387 2.046 10.044 0.100 1.00 0.00 H new ATOM 0 HH21 ARG A 387 1.804 8.444 -2.986 1.00 0.00 H new ATOM 0 HH22 ARG A 387 2.733 9.549 -1.967 1.00 0.00 H new ATOM 358 N LYS A 388 -3.456 7.592 -4.760 1.00 0.00 N ATOM 359 CA LYS A 388 -3.115 6.577 -5.804 1.00 0.00 C ATOM 360 C LYS A 388 -1.818 6.958 -6.538 1.00 0.00 C ATOM 361 O LYS A 388 -1.851 7.412 -7.667 1.00 0.00 O ATOM 362 CB LYS A 388 -4.304 6.584 -6.773 1.00 0.00 C ATOM 363 CG LYS A 388 -4.506 7.994 -7.355 1.00 0.00 C ATOM 364 CD LYS A 388 -4.640 7.913 -8.878 1.00 0.00 C ATOM 365 CE LYS A 388 -5.980 7.267 -9.238 1.00 0.00 C ATOM 366 NZ LYS A 388 -6.429 7.978 -10.467 1.00 0.00 N ATOM 0 H LYS A 388 -3.370 8.564 -5.055 1.00 0.00 H new ATOM 0 HA LYS A 388 -2.946 5.592 -5.369 1.00 0.00 H new ATOM 0 HB2 LYS A 388 -4.130 5.871 -7.579 1.00 0.00 H new ATOM 0 HB3 LYS A 388 -5.207 6.264 -6.254 1.00 0.00 H new ATOM 0 HG2 LYS A 388 -5.398 8.450 -6.926 1.00 0.00 H new ATOM 0 HG3 LYS A 388 -3.663 8.631 -7.088 1.00 0.00 H new ATOM 0 HD2 LYS A 388 -4.576 8.910 -9.313 1.00 0.00 H new ATOM 0 HD3 LYS A 388 -3.819 7.330 -9.296 1.00 0.00 H new ATOM 0 HE2 LYS A 388 -5.868 6.198 -9.419 1.00 0.00 H new ATOM 0 HE3 LYS A 388 -6.703 7.379 -8.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 -7.343 7.591 -10.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 -6.533 8.992 -10.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 -5.724 7.847 -11.221 1.00 0.00 H new ATOM 380 N ASN A 389 -0.674 6.762 -5.918 1.00 0.00 N ATOM 381 CA ASN A 389 0.614 7.099 -6.599 1.00 0.00 C ATOM 382 C ASN A 389 1.411 5.810 -6.843 1.00 0.00 C ATOM 383 O ASN A 389 1.257 4.854 -6.107 1.00 0.00 O ATOM 384 CB ASN A 389 1.360 8.021 -5.626 1.00 0.00 C ATOM 385 CG ASN A 389 1.407 9.449 -6.190 1.00 0.00 C ATOM 386 OD1 ASN A 389 0.409 9.957 -6.663 1.00 0.00 O ATOM 387 ND2 ASN A 389 2.529 10.126 -6.162 1.00 0.00 N ATOM 0 H ASN A 389 -0.580 6.385 -4.975 1.00 0.00 H new ATOM 0 HA ASN A 389 0.464 7.581 -7.565 1.00 0.00 H new ATOM 0 HB2 ASN A 389 0.862 8.020 -4.656 1.00 0.00 H new ATOM 0 HB3 ASN A 389 2.373 7.651 -5.465 1.00 0.00 H new ATOM 0 HD21 ASN A 389 2.562 11.074 -6.536 1.00 0.00 H new ATOM 0 HD22 ASN A 389 3.369 9.704 -5.766 1.00 0.00 H new ATOM 394 N PRO A 390 2.243 5.813 -7.862 1.00 0.00 N ATOM 395 CA PRO A 390 3.051 4.610 -8.161 1.00 0.00 C ATOM 396 C PRO A 390 4.154 4.429 -7.093 1.00 0.00 C ATOM 397 O PRO A 390 4.031 3.569 -6.250 1.00 0.00 O ATOM 398 CB PRO A 390 3.587 4.870 -9.571 1.00 0.00 C ATOM 399 CG PRO A 390 3.548 6.357 -9.757 1.00 0.00 C ATOM 400 CD PRO A 390 2.512 6.911 -8.807 1.00 0.00 C ATOM 0 HA PRO A 390 2.492 3.675 -8.130 1.00 0.00 H new ATOM 0 HB2 PRO A 390 4.603 4.489 -9.679 1.00 0.00 H new ATOM 0 HB3 PRO A 390 2.976 4.366 -10.320 1.00 0.00 H new ATOM 0 HG2 PRO A 390 4.526 6.794 -9.554 1.00 0.00 H new ATOM 0 HG3 PRO A 390 3.295 6.607 -10.787 1.00 0.00 H new ATOM 0 HD2 PRO A 390 2.883 7.796 -8.290 1.00 0.00 H new ATOM 0 HD3 PRO A 390 1.607 7.207 -9.337 1.00 0.00 H new ATOM 408 N VAL A 391 5.234 5.199 -7.128 1.00 0.00 N ATOM 409 CA VAL A 391 6.348 5.040 -6.100 1.00 0.00 C ATOM 410 C VAL A 391 5.809 4.744 -4.677 1.00 0.00 C ATOM 411 O VAL A 391 6.422 4.016 -3.919 1.00 0.00 O ATOM 412 CB VAL A 391 7.116 6.371 -6.104 1.00 0.00 C ATOM 413 CG1 VAL A 391 6.238 7.505 -5.561 1.00 0.00 C ATOM 414 CG2 VAL A 391 8.371 6.236 -5.237 1.00 0.00 C ATOM 0 H VAL A 391 5.395 5.930 -7.821 1.00 0.00 H new ATOM 0 HA VAL A 391 6.979 4.191 -6.362 1.00 0.00 H new ATOM 0 HB VAL A 391 7.397 6.610 -7.130 1.00 0.00 H new ATOM 0 HG11 VAL A 391 6.801 8.438 -5.572 1.00 0.00 H new ATOM 0 HG12 VAL A 391 5.351 7.609 -6.185 1.00 0.00 H new ATOM 0 HG13 VAL A 391 5.938 7.275 -4.539 1.00 0.00 H new ATOM 0 HG21 VAL A 391 8.917 7.179 -5.238 1.00 0.00 H new ATOM 0 HG22 VAL A 391 8.083 5.985 -4.216 1.00 0.00 H new ATOM 0 HG23 VAL A 391 9.007 5.447 -5.638 1.00 0.00 H new ATOM 424 N HIS A 392 4.661 5.280 -4.324 1.00 0.00 N ATOM 425 CA HIS A 392 4.074 4.996 -2.961 1.00 0.00 C ATOM 426 C HIS A 392 3.711 3.496 -2.856 1.00 0.00 C ATOM 427 O HIS A 392 3.915 2.878 -1.828 1.00 0.00 O ATOM 428 CB HIS A 392 2.812 5.882 -2.864 1.00 0.00 C ATOM 429 CG HIS A 392 1.967 5.486 -1.684 1.00 0.00 C ATOM 430 ND1 HIS A 392 2.077 6.105 -0.450 1.00 0.00 N ATOM 431 CD2 HIS A 392 0.986 4.539 -1.546 1.00 0.00 C ATOM 432 CE1 HIS A 392 1.181 5.530 0.371 1.00 0.00 C ATOM 433 NE2 HIS A 392 0.489 4.569 -0.249 1.00 0.00 N ATOM 0 H HIS A 392 4.104 5.899 -4.914 1.00 0.00 H new ATOM 0 HA HIS A 392 4.770 5.215 -2.151 1.00 0.00 H new ATOM 0 HB2 HIS A 392 3.104 6.928 -2.773 1.00 0.00 H new ATOM 0 HB3 HIS A 392 2.229 5.792 -3.780 1.00 0.00 H new ATOM 0 HD1 HIS A 392 2.720 6.859 -0.208 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.651 3.872 -2.326 1.00 0.00 H new ATOM 0 HE1 HIS A 392 1.038 5.810 1.404 1.00 0.00 H new ATOM 441 N PHE A 393 3.212 2.897 -3.926 1.00 0.00 N ATOM 442 CA PHE A 393 2.892 1.424 -3.873 1.00 0.00 C ATOM 443 C PHE A 393 4.175 0.648 -3.536 1.00 0.00 C ATOM 444 O PHE A 393 4.135 -0.357 -2.851 1.00 0.00 O ATOM 445 CB PHE A 393 2.379 1.015 -5.262 1.00 0.00 C ATOM 446 CG PHE A 393 0.872 1.012 -5.259 1.00 0.00 C ATOM 447 CD1 PHE A 393 0.164 0.029 -4.514 1.00 0.00 C ATOM 448 CD2 PHE A 393 0.160 1.992 -5.997 1.00 0.00 C ATOM 449 CE1 PHE A 393 -1.257 0.030 -4.509 1.00 0.00 C ATOM 450 CE2 PHE A 393 -1.259 1.994 -5.992 1.00 0.00 C ATOM 451 CZ PHE A 393 -1.969 1.013 -5.248 1.00 0.00 C ATOM 0 H PHE A 393 3.016 3.356 -4.816 1.00 0.00 H new ATOM 0 HA PHE A 393 2.140 1.207 -3.114 1.00 0.00 H new ATOM 0 HB2 PHE A 393 2.751 1.707 -6.017 1.00 0.00 H new ATOM 0 HB3 PHE A 393 2.755 0.026 -5.524 1.00 0.00 H new ATOM 0 HD1 PHE A 393 0.706 -0.718 -3.953 1.00 0.00 H new ATOM 0 HD2 PHE A 393 0.698 2.737 -6.563 1.00 0.00 H new ATOM 0 HE1 PHE A 393 -1.796 -0.716 -3.944 1.00 0.00 H new ATOM 0 HE2 PHE A 393 -1.800 2.741 -6.554 1.00 0.00 H new ATOM 0 HZ PHE A 393 -3.049 1.015 -5.244 1.00 0.00 H new ATOM 461 N GLN A 394 5.319 1.115 -4.005 1.00 0.00 N ATOM 462 CA GLN A 394 6.597 0.393 -3.689 1.00 0.00 C ATOM 463 C GLN A 394 7.045 0.708 -2.250 1.00 0.00 C ATOM 464 O GLN A 394 7.663 -0.117 -1.614 1.00 0.00 O ATOM 465 CB GLN A 394 7.649 0.890 -4.695 1.00 0.00 C ATOM 466 CG GLN A 394 7.337 0.326 -6.085 1.00 0.00 C ATOM 467 CD GLN A 394 6.502 1.343 -6.874 1.00 0.00 C ATOM 468 OE1 GLN A 394 7.043 2.269 -7.443 1.00 0.00 O ATOM 469 NE2 GLN A 394 5.200 1.212 -6.937 1.00 0.00 N ATOM 0 H GLN A 394 5.419 1.950 -4.582 1.00 0.00 H new ATOM 0 HA GLN A 394 6.465 -0.686 -3.764 1.00 0.00 H new ATOM 0 HB2 GLN A 394 7.651 1.980 -4.726 1.00 0.00 H new ATOM 0 HB3 GLN A 394 8.645 0.578 -4.380 1.00 0.00 H new ATOM 0 HG2 GLN A 394 8.263 0.109 -6.617 1.00 0.00 H new ATOM 0 HG3 GLN A 394 6.793 -0.614 -5.994 1.00 0.00 H new ATOM 0 HE21 GLN A 394 4.742 0.435 -6.460 1.00 0.00 H new ATOM 0 HE22 GLN A 394 4.644 1.887 -7.463 1.00 0.00 H new ATOM 478 N HIS A 395 6.749 1.890 -1.731 1.00 0.00 N ATOM 479 CA HIS A 395 7.186 2.221 -0.323 1.00 0.00 C ATOM 480 C HIS A 395 6.275 1.563 0.733 1.00 0.00 C ATOM 481 O HIS A 395 6.704 1.337 1.850 1.00 0.00 O ATOM 482 CB HIS A 395 7.109 3.748 -0.189 1.00 0.00 C ATOM 483 CG HIS A 395 8.156 4.383 -1.057 1.00 0.00 C ATOM 484 ND1 HIS A 395 8.724 5.607 -0.748 1.00 0.00 N ATOM 485 CD2 HIS A 395 8.748 3.978 -2.228 1.00 0.00 C ATOM 486 CE1 HIS A 395 9.614 5.896 -1.714 1.00 0.00 C ATOM 487 NE2 HIS A 395 9.668 4.935 -2.640 1.00 0.00 N ATOM 0 H HIS A 395 6.233 2.627 -2.212 1.00 0.00 H new ATOM 0 HA HIS A 395 8.194 1.843 -0.150 1.00 0.00 H new ATOM 0 HB2 HIS A 395 6.119 4.099 -0.480 1.00 0.00 H new ATOM 0 HB3 HIS A 395 7.258 4.040 0.851 1.00 0.00 H new ATOM 0 HD2 HIS A 395 8.532 3.057 -2.749 1.00 0.00 H new ATOM 0 HE1 HIS A 395 10.212 6.795 -1.738 1.00 0.00 H new ATOM 0 HE2 HIS A 395 10.258 4.909 -3.472 1.00 0.00 H new ATOM 496 N PHE A 396 5.028 1.265 0.417 1.00 0.00 N ATOM 497 CA PHE A 396 4.131 0.637 1.442 1.00 0.00 C ATOM 498 C PHE A 396 3.330 -0.521 0.822 1.00 0.00 C ATOM 499 O PHE A 396 2.975 -0.481 -0.341 1.00 0.00 O ATOM 500 CB PHE A 396 3.177 1.759 1.884 1.00 0.00 C ATOM 501 CG PHE A 396 3.960 2.942 2.413 1.00 0.00 C ATOM 502 CD1 PHE A 396 4.449 3.928 1.514 1.00 0.00 C ATOM 503 CD2 PHE A 396 4.197 3.073 3.808 1.00 0.00 C ATOM 504 CE1 PHE A 396 5.178 5.044 2.010 1.00 0.00 C ATOM 505 CE2 PHE A 396 4.924 4.189 4.304 1.00 0.00 C ATOM 506 CZ PHE A 396 5.414 5.174 3.405 1.00 0.00 C ATOM 0 H PHE A 396 4.601 1.429 -0.495 1.00 0.00 H new ATOM 0 HA PHE A 396 4.698 0.224 2.276 1.00 0.00 H new ATOM 0 HB2 PHE A 396 2.559 2.071 1.042 1.00 0.00 H new ATOM 0 HB3 PHE A 396 2.502 1.388 2.655 1.00 0.00 H new ATOM 0 HD1 PHE A 396 4.267 3.830 0.454 1.00 0.00 H new ATOM 0 HD2 PHE A 396 3.825 2.324 4.492 1.00 0.00 H new ATOM 0 HE1 PHE A 396 5.552 5.792 1.327 1.00 0.00 H new ATOM 0 HE2 PHE A 396 5.104 4.288 5.364 1.00 0.00 H new ATOM 0 HZ PHE A 396 5.966 6.022 3.782 1.00 0.00 H new ATOM 516 N SER A 397 3.038 -1.550 1.594 1.00 0.00 N ATOM 517 CA SER A 397 2.255 -2.703 1.055 1.00 0.00 C ATOM 518 C SER A 397 0.759 -2.448 1.248 1.00 0.00 C ATOM 519 O SER A 397 0.365 -1.617 2.047 1.00 0.00 O ATOM 520 CB SER A 397 2.693 -3.948 1.850 1.00 0.00 C ATOM 521 OG SER A 397 4.025 -4.289 1.492 1.00 0.00 O ATOM 0 H SER A 397 3.311 -1.635 2.573 1.00 0.00 H new ATOM 0 HA SER A 397 2.435 -2.841 -0.011 1.00 0.00 H new ATOM 0 HB2 SER A 397 2.631 -3.751 2.920 1.00 0.00 H new ATOM 0 HB3 SER A 397 2.023 -4.782 1.640 1.00 0.00 H new ATOM 0 HG SER A 397 4.446 -4.780 2.228 1.00 0.00 H new ATOM 527 N HIS A 398 -0.075 -3.143 0.511 1.00 0.00 N ATOM 528 CA HIS A 398 -1.537 -2.922 0.644 1.00 0.00 C ATOM 529 C HIS A 398 -2.270 -4.263 0.664 1.00 0.00 C ATOM 530 O HIS A 398 -1.762 -5.243 0.154 1.00 0.00 O ATOM 531 CB HIS A 398 -1.932 -2.109 -0.595 1.00 0.00 C ATOM 532 CG HIS A 398 -1.316 -0.733 -0.533 1.00 0.00 C ATOM 533 ND1 HIS A 398 -0.088 -0.442 -1.110 1.00 0.00 N ATOM 534 CD2 HIS A 398 -1.753 0.443 0.026 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.169 0.862 -0.884 1.00 0.00 C ATOM 536 NE2 HIS A 398 -0.815 1.448 -0.195 1.00 0.00 N ATOM 0 H HIS A 398 0.199 -3.849 -0.172 1.00 0.00 H new ATOM 0 HA HIS A 398 -1.796 -2.404 1.567 1.00 0.00 H new ATOM 0 HB2 HIS A 398 -1.601 -2.623 -1.497 1.00 0.00 H new ATOM 0 HB3 HIS A 398 -3.017 -2.027 -0.655 1.00 0.00 H new ATOM 0 HD2 HIS A 398 -2.685 0.569 0.557 1.00 0.00 H new ATOM 0 HE1 HIS A 398 1.061 1.371 -1.219 1.00 0.00 H new ATOM 0 HE2 HIS A 398 -0.867 2.422 0.104 1.00 0.00 H new ATOM 544 N PRO A 399 -3.456 -4.279 1.240 1.00 0.00 N ATOM 545 CA PRO A 399 -4.241 -5.535 1.286 1.00 0.00 C ATOM 546 C PRO A 399 -4.557 -5.959 -0.155 1.00 0.00 C ATOM 547 O PRO A 399 -4.866 -5.126 -0.989 1.00 0.00 O ATOM 548 CB PRO A 399 -5.490 -5.150 2.089 1.00 0.00 C ATOM 549 CG PRO A 399 -5.597 -3.669 1.936 1.00 0.00 C ATOM 550 CD PRO A 399 -4.181 -3.161 1.866 1.00 0.00 C ATOM 0 HA PRO A 399 -3.735 -6.384 1.747 1.00 0.00 H new ATOM 0 HB2 PRO A 399 -6.378 -5.653 1.706 1.00 0.00 H new ATOM 0 HB3 PRO A 399 -5.390 -5.434 3.137 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -6.151 -3.408 1.034 1.00 0.00 H new ATOM 0 HG3 PRO A 399 -6.130 -3.226 2.777 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -4.108 -2.250 1.272 1.00 0.00 H new ATOM 0 HD3 PRO A 399 -3.787 -2.928 2.855 1.00 0.00 H new ATOM 558 N GLY A 400 -4.451 -7.231 -0.472 1.00 0.00 N ATOM 559 CA GLY A 400 -4.714 -7.662 -1.876 1.00 0.00 C ATOM 560 C GLY A 400 -3.387 -7.828 -2.653 1.00 0.00 C ATOM 561 O GLY A 400 -3.403 -8.193 -3.816 1.00 0.00 O ATOM 0 H GLY A 400 -4.197 -7.977 0.175 1.00 0.00 H new ATOM 0 HA2 GLY A 400 -5.262 -8.604 -1.876 1.00 0.00 H new ATOM 0 HA3 GLY A 400 -5.345 -6.927 -2.376 1.00 0.00 H new ATOM 565 N ASP A 401 -2.231 -7.590 -2.037 1.00 0.00 N ATOM 566 CA ASP A 401 -0.950 -7.773 -2.763 1.00 0.00 C ATOM 567 C ASP A 401 -0.214 -8.968 -2.159 1.00 0.00 C ATOM 568 O ASP A 401 -0.679 -9.558 -1.202 1.00 0.00 O ATOM 569 CB ASP A 401 -0.156 -6.483 -2.553 1.00 0.00 C ATOM 570 CG ASP A 401 0.674 -6.205 -3.806 1.00 0.00 C ATOM 571 OD1 ASP A 401 0.125 -6.308 -4.892 1.00 0.00 O ATOM 572 OD2 ASP A 401 1.847 -5.903 -3.662 1.00 0.00 O ATOM 0 H ASP A 401 -2.141 -7.280 -1.070 1.00 0.00 H new ATOM 0 HA ASP A 401 -1.093 -7.965 -3.826 1.00 0.00 H new ATOM 0 HB2 ASP A 401 -0.833 -5.651 -2.356 1.00 0.00 H new ATOM 0 HB3 ASP A 401 0.494 -6.577 -1.683 1.00 0.00 H new ATOM 577 N SER A 402 0.925 -9.330 -2.694 1.00 0.00 N ATOM 578 CA SER A 402 1.667 -10.495 -2.110 1.00 0.00 C ATOM 579 C SER A 402 2.467 -10.070 -0.870 1.00 0.00 C ATOM 580 O SER A 402 2.786 -10.900 -0.038 1.00 0.00 O ATOM 581 CB SER A 402 2.620 -11.014 -3.198 1.00 0.00 C ATOM 582 OG SER A 402 1.997 -12.084 -3.898 1.00 0.00 O ATOM 0 H SER A 402 1.369 -8.881 -3.495 1.00 0.00 H new ATOM 0 HA SER A 402 0.967 -11.270 -1.796 1.00 0.00 H new ATOM 0 HB2 SER A 402 2.873 -10.210 -3.890 1.00 0.00 H new ATOM 0 HB3 SER A 402 3.553 -11.353 -2.748 1.00 0.00 H new ATOM 0 HG SER A 402 2.602 -12.416 -4.594 1.00 0.00 H new ATOM 588 N ASP A 403 2.850 -8.810 -0.746 1.00 0.00 N ATOM 589 CA ASP A 403 3.689 -8.404 0.437 1.00 0.00 C ATOM 590 C ASP A 403 2.891 -7.787 1.605 1.00 0.00 C ATOM 591 O ASP A 403 3.502 -7.342 2.556 1.00 0.00 O ATOM 592 CB ASP A 403 4.668 -7.357 -0.108 1.00 0.00 C ATOM 593 CG ASP A 403 5.549 -7.981 -1.192 1.00 0.00 C ATOM 594 OD1 ASP A 403 6.138 -9.015 -0.925 1.00 0.00 O ATOM 595 OD2 ASP A 403 5.617 -7.414 -2.270 1.00 0.00 O ATOM 0 H ASP A 403 2.622 -8.061 -1.400 1.00 0.00 H new ATOM 0 HA ASP A 403 4.164 -9.291 0.856 1.00 0.00 H new ATOM 0 HB2 ASP A 403 4.117 -6.510 -0.518 1.00 0.00 H new ATOM 0 HB3 ASP A 403 5.289 -6.972 0.701 1.00 0.00 H new ATOM 600 N TYR A 404 1.561 -7.732 1.565 1.00 0.00 N ATOM 601 CA TYR A 404 0.780 -7.114 2.727 1.00 0.00 C ATOM 602 C TYR A 404 1.394 -7.516 4.078 1.00 0.00 C ATOM 603 O TYR A 404 1.520 -8.689 4.382 1.00 0.00 O ATOM 604 CB TYR A 404 -0.649 -7.667 2.609 1.00 0.00 C ATOM 605 CG TYR A 404 -1.629 -6.830 3.408 1.00 0.00 C ATOM 606 CD1 TYR A 404 -1.548 -5.405 3.416 1.00 0.00 C ATOM 607 CD2 TYR A 404 -2.649 -7.484 4.148 1.00 0.00 C ATOM 608 CE1 TYR A 404 -2.488 -4.647 4.166 1.00 0.00 C ATOM 609 CE2 TYR A 404 -3.585 -6.725 4.894 1.00 0.00 C ATOM 610 CZ TYR A 404 -3.506 -5.308 4.904 1.00 0.00 C ATOM 611 OH TYR A 404 -4.416 -4.571 5.632 1.00 0.00 O ATOM 0 H TYR A 404 0.989 -8.080 0.796 1.00 0.00 H new ATOM 0 HA TYR A 404 0.801 -6.025 2.682 1.00 0.00 H new ATOM 0 HB2 TYR A 404 -0.950 -7.683 1.562 1.00 0.00 H new ATOM 0 HB3 TYR A 404 -0.673 -8.697 2.964 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.774 -4.904 2.853 1.00 0.00 H new ATOM 0 HD2 TYR A 404 -2.712 -8.562 4.142 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -2.428 -3.569 4.175 1.00 0.00 H new ATOM 0 HE2 TYR A 404 -4.360 -7.226 5.456 1.00 0.00 H new ATOM 0 HH TYR A 404 -5.046 -5.176 6.077 1.00 0.00 H new