USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=14 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 130:sc= 0.757 USER MOD Set 1.2: A 385 CYS SG : rot 112:sc= 0.38 USER MOD Set 1.3: A 392 HIS : no HE2:sc= 0.432 K(o=0.22,f=-1) USER MOD Set 1.4: A 398 HIS : no HD1:sc= -1.35 X(o=0.22,f=0.11) USER MOD Single : A 375 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.0576) USER MOD Single : A 377 THR OG1 : rot 180:sc= 0 USER MOD Single : A 378 SER OG : rot 180:sc= -0.322 USER MOD Single : A 380 MET CE :methyl -122:sc= -0.795 (180deg=-1.58) USER MOD Single : A 381 TYR OH : rot 180:sc= 0 USER MOD Single : A 384 ASN :FLIP amide:sc= -0.691 F(o=-2.3,f=-0.69) USER MOD Single : A 386 TYR OH : rot 180:sc= 0 USER MOD Single : A 388 LYS NZ :NH3+ 159:sc= -0.12 (180deg=-0.871) USER MOD Single : A 389 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 394 GLN : amide:sc= -0.565 K(o=-0.57,f=-2.8!) USER MOD Single : A 395 HIS : no HD1:sc= -0.15 X(o=-0.15,f=0) USER MOD Single : A 397 SER OG : rot 160:sc= -2.39! 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 9.971 -7.663 -2.049 1.00 0.00 N ATOM 138 CA VAL A 374 10.299 -7.533 -0.598 1.00 0.00 C ATOM 139 C VAL A 374 9.010 -7.395 0.228 1.00 0.00 C ATOM 140 O VAL A 374 7.982 -7.001 -0.289 1.00 0.00 O ATOM 141 CB VAL A 374 11.139 -6.251 -0.493 1.00 0.00 C ATOM 142 CG1 VAL A 374 11.516 -5.993 0.969 1.00 0.00 C ATOM 143 CG2 VAL A 374 12.416 -6.401 -1.324 1.00 0.00 C ATOM 0 HA VAL A 374 10.831 -8.405 -0.217 1.00 0.00 H new ATOM 0 HB VAL A 374 10.553 -5.412 -0.870 1.00 0.00 H new ATOM 0 HG11 VAL A 374 12.112 -5.083 1.036 1.00 0.00 H new ATOM 0 HG12 VAL A 374 10.610 -5.878 1.564 1.00 0.00 H new ATOM 0 HG13 VAL A 374 12.095 -6.834 1.349 1.00 0.00 H new ATOM 0 HG21 VAL A 374 13.009 -5.490 -1.247 1.00 0.00 H new ATOM 0 HG22 VAL A 374 12.996 -7.244 -0.950 1.00 0.00 H new ATOM 0 HG23 VAL A 374 12.153 -6.576 -2.367 1.00 0.00 H new ATOM 153 N LYS A 375 9.062 -7.689 1.510 1.00 0.00 N ATOM 154 CA LYS A 375 7.826 -7.532 2.352 1.00 0.00 C ATOM 155 C LYS A 375 7.708 -6.057 2.773 1.00 0.00 C ATOM 156 O LYS A 375 8.117 -5.673 3.852 1.00 0.00 O ATOM 157 CB LYS A 375 7.984 -8.456 3.572 1.00 0.00 C ATOM 158 CG LYS A 375 7.230 -9.763 3.313 1.00 0.00 C ATOM 159 CD LYS A 375 7.984 -10.604 2.271 1.00 0.00 C ATOM 160 CE LYS A 375 6.996 -11.167 1.246 1.00 0.00 C ATOM 161 NZ LYS A 375 6.280 -12.257 1.965 1.00 0.00 N ATOM 0 H LYS A 375 9.890 -8.025 2.003 1.00 0.00 H new ATOM 0 HA LYS A 375 6.920 -7.803 1.810 1.00 0.00 H new ATOM 0 HB2 LYS A 375 9.039 -8.661 3.754 1.00 0.00 H new ATOM 0 HB3 LYS A 375 7.595 -7.968 4.466 1.00 0.00 H new ATOM 0 HG2 LYS A 375 7.128 -10.324 4.242 1.00 0.00 H new ATOM 0 HG3 LYS A 375 6.222 -9.547 2.959 1.00 0.00 H new ATOM 0 HD2 LYS A 375 8.733 -9.992 1.769 1.00 0.00 H new ATOM 0 HD3 LYS A 375 8.515 -11.419 2.763 1.00 0.00 H new ATOM 0 HE2 LYS A 375 6.303 -10.399 0.901 1.00 0.00 H new ATOM 0 HE3 LYS A 375 7.514 -11.548 0.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 6.335 -13.134 1.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 6.721 -12.408 2.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 5.283 -11.991 2.094 1.00 0.00 H new ATOM 175 N ARG A 376 7.155 -5.231 1.905 1.00 0.00 N ATOM 176 CA ARG A 376 7.016 -3.776 2.240 1.00 0.00 C ATOM 177 C ARG A 376 6.151 -3.605 3.483 1.00 0.00 C ATOM 178 O ARG A 376 5.317 -4.438 3.789 1.00 0.00 O ATOM 179 CB ARG A 376 6.374 -3.069 1.031 1.00 0.00 C ATOM 180 CG ARG A 376 7.417 -2.182 0.340 1.00 0.00 C ATOM 181 CD ARG A 376 7.868 -1.058 1.298 1.00 0.00 C ATOM 182 NE ARG A 376 8.964 -0.301 0.592 1.00 0.00 N ATOM 183 CZ ARG A 376 9.855 0.410 1.270 1.00 0.00 C ATOM 184 NH1 ARG A 376 9.816 0.494 2.581 1.00 0.00 N ATOM 185 NH2 ARG A 376 10.790 1.058 0.624 1.00 0.00 N ATOM 0 H ARG A 376 6.798 -5.502 0.989 1.00 0.00 H new ATOM 0 HA ARG A 376 7.992 -3.339 2.451 1.00 0.00 H new ATOM 0 HB2 ARG A 376 5.987 -3.807 0.329 1.00 0.00 H new ATOM 0 HB3 ARG A 376 5.527 -2.465 1.358 1.00 0.00 H new ATOM 0 HG2 ARG A 376 8.276 -2.782 0.040 1.00 0.00 H new ATOM 0 HG3 ARG A 376 6.996 -1.751 -0.568 1.00 0.00 H new ATOM 0 HD2 ARG A 376 7.035 -0.398 1.539 1.00 0.00 H new ATOM 0 HD3 ARG A 376 8.229 -1.473 2.239 1.00 0.00 H new ATOM 0 HE ARG A 376 9.021 -0.336 -0.426 1.00 0.00 H new ATOM 0 HH11 ARG A 376 9.088 0.005 3.102 1.00 0.00 H new ATOM 0 HH12 ARG A 376 10.514 1.048 3.078 1.00 0.00 H new ATOM 0 HH21 ARG A 376 10.830 1.014 -0.394 1.00 0.00 H new ATOM 0 HH22 ARG A 376 11.479 1.607 1.139 1.00 0.00 H new ATOM 199 N THR A 377 6.339 -2.522 4.197 1.00 0.00 N ATOM 200 CA THR A 377 5.517 -2.291 5.419 1.00 0.00 C ATOM 201 C THR A 377 4.099 -1.959 4.950 1.00 0.00 C ATOM 202 O THR A 377 3.928 -1.256 3.974 1.00 0.00 O ATOM 203 CB THR A 377 6.190 -1.113 6.161 1.00 0.00 C ATOM 204 OG1 THR A 377 7.288 -1.610 6.915 1.00 0.00 O ATOM 205 CG2 THR A 377 5.207 -0.411 7.112 1.00 0.00 C ATOM 0 H THR A 377 7.022 -1.794 3.986 1.00 0.00 H new ATOM 0 HA THR A 377 5.455 -3.147 6.091 1.00 0.00 H new ATOM 0 HB THR A 377 6.525 -0.388 5.420 1.00 0.00 H new ATOM 0 HG1 THR A 377 7.722 -0.869 7.388 1.00 0.00 H new ATOM 0 HG21 THR A 377 5.714 0.412 7.617 1.00 0.00 H new ATOM 0 HG22 THR A 377 4.364 -0.022 6.541 1.00 0.00 H new ATOM 0 HG23 THR A 377 4.846 -1.124 7.853 1.00 0.00 H new ATOM 213 N SER A 378 3.082 -2.450 5.628 1.00 0.00 N ATOM 214 CA SER A 378 1.674 -2.134 5.179 1.00 0.00 C ATOM 215 C SER A 378 1.517 -0.619 5.031 1.00 0.00 C ATOM 216 O SER A 378 2.349 0.130 5.512 1.00 0.00 O ATOM 217 CB SER A 378 0.730 -2.661 6.261 1.00 0.00 C ATOM 218 OG SER A 378 -0.605 -2.275 5.955 1.00 0.00 O ATOM 0 H SER A 378 3.158 -3.043 6.455 1.00 0.00 H new ATOM 0 HA SER A 378 1.450 -2.596 4.218 1.00 0.00 H new ATOM 0 HB2 SER A 378 0.801 -3.747 6.323 1.00 0.00 H new ATOM 0 HB3 SER A 378 1.020 -2.267 7.235 1.00 0.00 H new ATOM 0 HG SER A 378 -1.210 -2.614 6.647 1.00 0.00 H new ATOM 224 N CYS A 379 0.471 -0.145 4.402 1.00 0.00 N ATOM 225 CA CYS A 379 0.298 1.344 4.272 1.00 0.00 C ATOM 226 C CYS A 379 -0.505 1.878 5.473 1.00 0.00 C ATOM 227 O CYS A 379 -1.258 1.151 6.090 1.00 0.00 O ATOM 228 CB CYS A 379 -0.476 1.557 2.963 1.00 0.00 C ATOM 229 SG CYS A 379 -0.708 3.320 2.651 1.00 0.00 S ATOM 0 H CYS A 379 -0.264 -0.711 3.977 1.00 0.00 H new ATOM 0 HA CYS A 379 1.251 1.872 4.258 1.00 0.00 H new ATOM 0 HB2 CYS A 379 0.066 1.102 2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.445 1.061 3.021 1.00 0.00 H new ATOM 0 HG CYS A 379 -0.333 3.599 1.438 1.00 0.00 H new ATOM 234 N MET A 380 -0.339 3.140 5.815 1.00 0.00 N ATOM 235 CA MET A 380 -1.094 3.721 6.998 1.00 0.00 C ATOM 236 C MET A 380 -2.598 3.406 6.924 1.00 0.00 C ATOM 237 O MET A 380 -3.243 3.229 7.942 1.00 0.00 O ATOM 238 CB MET A 380 -0.894 5.236 6.930 1.00 0.00 C ATOM 239 CG MET A 380 0.574 5.556 7.179 1.00 0.00 C ATOM 240 SD MET A 380 0.729 7.265 7.750 1.00 0.00 S ATOM 241 CE MET A 380 0.163 8.058 6.225 1.00 0.00 C ATOM 0 H MET A 380 0.280 3.794 5.335 1.00 0.00 H new ATOM 0 HA MET A 380 -0.721 3.291 7.927 1.00 0.00 H new ATOM 0 HB2 MET A 380 -1.201 5.612 5.954 1.00 0.00 H new ATOM 0 HB3 MET A 380 -1.518 5.732 7.673 1.00 0.00 H new ATOM 0 HG2 MET A 380 0.985 4.874 7.923 1.00 0.00 H new ATOM 0 HG3 MET A 380 1.149 5.413 6.264 1.00 0.00 H new ATOM 0 HE1 MET A 380 0.938 8.730 5.855 1.00 0.00 H new ATOM 0 HE2 MET A 380 -0.045 7.296 5.474 1.00 0.00 H new ATOM 0 HE3 MET A 380 -0.745 8.627 6.426 1.00 0.00 H new ATOM 251 N TYR A 381 -3.158 3.314 5.737 1.00 0.00 N ATOM 252 CA TYR A 381 -4.607 2.990 5.626 1.00 0.00 C ATOM 253 C TYR A 381 -4.823 1.995 4.485 1.00 0.00 C ATOM 254 O TYR A 381 -5.778 2.120 3.750 1.00 0.00 O ATOM 255 CB TYR A 381 -5.333 4.295 5.282 1.00 0.00 C ATOM 256 CG TYR A 381 -4.935 5.449 6.177 1.00 0.00 C ATOM 257 CD1 TYR A 381 -3.783 6.220 5.866 1.00 0.00 C ATOM 258 CD2 TYR A 381 -5.759 5.814 7.278 1.00 0.00 C ATOM 259 CE1 TYR A 381 -3.455 7.352 6.655 1.00 0.00 C ATOM 260 CE2 TYR A 381 -5.422 6.942 8.072 1.00 0.00 C ATOM 261 CZ TYR A 381 -4.273 7.711 7.759 1.00 0.00 C ATOM 262 OH TYR A 381 -3.951 8.810 8.527 1.00 0.00 O ATOM 0 H TYR A 381 -2.672 3.449 4.850 1.00 0.00 H new ATOM 0 HA TYR A 381 -4.978 2.556 6.555 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -5.124 4.558 4.245 1.00 0.00 H new ATOM 0 HB3 TYR A 381 -6.409 4.137 5.360 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -3.158 5.944 5.030 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -6.640 5.234 7.510 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -2.582 7.942 6.416 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -6.041 7.214 8.914 1.00 0.00 H new ATOM 0 HH TYR A 381 -4.614 8.916 9.241 1.00 0.00 H new ATOM 272 N GLY A 382 -3.933 1.032 4.297 1.00 0.00 N ATOM 273 CA GLY A 382 -4.076 0.047 3.164 1.00 0.00 C ATOM 274 C GLY A 382 -5.538 -0.361 2.901 1.00 0.00 C ATOM 275 O GLY A 382 -5.995 -0.315 1.775 1.00 0.00 O ATOM 0 H GLY A 382 -3.111 0.888 4.884 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -3.657 0.482 2.257 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -3.491 -0.845 3.389 1.00 0.00 H new ATOM 279 N ALA A 383 -6.278 -0.748 3.917 1.00 0.00 N ATOM 280 CA ALA A 383 -7.715 -1.144 3.678 1.00 0.00 C ATOM 281 C ALA A 383 -8.496 -0.015 2.968 1.00 0.00 C ATOM 282 O ALA A 383 -9.454 -0.280 2.266 1.00 0.00 O ATOM 283 CB ALA A 383 -8.333 -1.422 5.057 1.00 0.00 C ATOM 0 H ALA A 383 -5.961 -0.808 4.885 1.00 0.00 H new ATOM 0 HA ALA A 383 -7.763 -2.022 3.033 1.00 0.00 H new ATOM 0 HB1 ALA A 383 -9.376 -1.713 4.936 1.00 0.00 H new ATOM 0 HB2 ALA A 383 -7.785 -2.228 5.545 1.00 0.00 H new ATOM 0 HB3 ALA A 383 -8.276 -0.522 5.669 1.00 0.00 H new ATOM 289 N ASN A 384 -8.102 1.236 3.137 1.00 0.00 N ATOM 290 CA ASN A 384 -8.839 2.351 2.457 1.00 0.00 C ATOM 291 C ASN A 384 -7.856 3.392 1.883 1.00 0.00 C ATOM 292 O ASN A 384 -8.186 4.555 1.804 1.00 0.00 O ATOM 293 CB ASN A 384 -9.704 3.006 3.547 1.00 0.00 C ATOM 294 CG ASN A 384 -10.512 1.939 4.303 1.00 0.00 C ATOM 295 OD1 ASN A 384 -9.934 1.226 5.242 1.00 0.00 O flip ATOM 296 ND2 ASN A 384 -11.683 1.751 4.040 1.00 0.00 N flip ATOM 0 H ASN A 384 -7.310 1.525 3.711 1.00 0.00 H new ATOM 0 HA ASN A 384 -9.435 1.975 1.625 1.00 0.00 H new ATOM 0 HB2 ASN A 384 -9.069 3.552 4.244 1.00 0.00 H new ATOM 0 HB3 ASN A 384 -10.381 3.732 3.096 1.00 0.00 H new ATOM 0 HD21 ASN A 384 -12.137 2.302 3.312 1.00 0.00 H new ATOM 0 HD22 ASN A 384 -12.212 1.042 4.548 1.00 0.00 H new ATOM 303 N CYS A 385 -6.651 2.998 1.501 1.00 0.00 N ATOM 304 CA CYS A 385 -5.658 4.007 0.951 1.00 0.00 C ATOM 305 C CYS A 385 -6.263 4.819 -0.218 1.00 0.00 C ATOM 306 O CYS A 385 -6.107 4.457 -1.369 1.00 0.00 O ATOM 307 CB CYS A 385 -4.459 3.192 0.437 1.00 0.00 C ATOM 308 SG CYS A 385 -3.113 4.310 -0.029 1.00 0.00 S ATOM 0 H CYS A 385 -6.313 2.037 1.544 1.00 0.00 H new ATOM 0 HA CYS A 385 -5.375 4.719 1.726 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -4.120 2.501 1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -4.758 2.590 -0.421 1.00 0.00 H new ATOM 0 HG CYS A 385 -2.123 4.167 0.802 1.00 0.00 H new ATOM 313 N TYR A 386 -6.969 5.899 0.066 1.00 0.00 N ATOM 314 CA TYR A 386 -7.598 6.710 -1.042 1.00 0.00 C ATOM 315 C TYR A 386 -6.534 7.280 -2.005 1.00 0.00 C ATOM 316 O TYR A 386 -6.806 7.460 -3.177 1.00 0.00 O ATOM 317 CB TYR A 386 -8.396 7.859 -0.359 1.00 0.00 C ATOM 318 CG TYR A 386 -7.466 8.952 0.145 1.00 0.00 C ATOM 319 CD1 TYR A 386 -7.015 9.955 -0.751 1.00 0.00 C ATOM 320 CD2 TYR A 386 -7.045 8.972 1.505 1.00 0.00 C ATOM 321 CE1 TYR A 386 -6.145 10.977 -0.295 1.00 0.00 C ATOM 322 CE2 TYR A 386 -6.169 9.999 1.966 1.00 0.00 C ATOM 323 CZ TYR A 386 -5.720 11.000 1.058 1.00 0.00 C ATOM 324 OH TYR A 386 -4.881 11.999 1.488 1.00 0.00 O ATOM 0 H TYR A 386 -7.136 6.252 1.008 1.00 0.00 H new ATOM 0 HA TYR A 386 -8.252 6.081 -1.647 1.00 0.00 H new ATOM 0 HB2 TYR A 386 -9.108 8.282 -1.068 1.00 0.00 H new ATOM 0 HB3 TYR A 386 -8.975 7.458 0.473 1.00 0.00 H new ATOM 0 HD1 TYR A 386 -7.335 9.940 -1.782 1.00 0.00 H new ATOM 0 HD2 TYR A 386 -7.389 8.209 2.188 1.00 0.00 H new ATOM 0 HE1 TYR A 386 -5.805 11.740 -0.979 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -5.848 10.017 2.997 1.00 0.00 H new ATOM 0 HH TYR A 386 -4.684 11.874 2.440 1.00 0.00 H new ATOM 334 N ARG A 387 -5.338 7.582 -1.530 1.00 0.00 N ATOM 335 CA ARG A 387 -4.302 8.158 -2.460 1.00 0.00 C ATOM 336 C ARG A 387 -3.639 7.051 -3.298 1.00 0.00 C ATOM 337 O ARG A 387 -3.693 5.886 -2.948 1.00 0.00 O ATOM 338 CB ARG A 387 -3.266 8.898 -1.586 1.00 0.00 C ATOM 339 CG ARG A 387 -2.411 7.910 -0.775 1.00 0.00 C ATOM 340 CD ARG A 387 -1.411 8.683 0.093 1.00 0.00 C ATOM 341 NE ARG A 387 -0.247 8.975 -0.807 1.00 0.00 N ATOM 342 CZ ARG A 387 -0.153 10.112 -1.484 1.00 0.00 C ATOM 343 NH1 ARG A 387 -1.100 11.021 -1.447 1.00 0.00 N ATOM 344 NH2 ARG A 387 0.904 10.335 -2.222 1.00 0.00 N ATOM 0 H ARG A 387 -5.041 7.458 -0.562 1.00 0.00 H new ATOM 0 HA ARG A 387 -4.761 8.848 -3.168 1.00 0.00 H new ATOM 0 HB2 ARG A 387 -2.620 9.506 -2.220 1.00 0.00 H new ATOM 0 HB3 ARG A 387 -3.780 9.579 -0.908 1.00 0.00 H new ATOM 0 HG2 ARG A 387 -3.051 7.292 -0.146 1.00 0.00 H new ATOM 0 HG3 ARG A 387 -1.879 7.237 -1.448 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -1.852 9.603 0.476 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -1.102 8.094 0.956 1.00 0.00 H new ATOM 0 HE ARG A 387 0.493 8.280 -0.901 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -1.937 10.863 -0.886 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -0.998 11.885 -1.979 1.00 0.00 H new ATOM 0 HH21 ARG A 387 1.647 9.638 -2.273 1.00 0.00 H new ATOM 0 HH22 ARG A 387 0.985 11.206 -2.746 1.00 0.00 H new ATOM 358 N LYS A 388 -3.016 7.406 -4.403 1.00 0.00 N ATOM 359 CA LYS A 388 -2.358 6.367 -5.258 1.00 0.00 C ATOM 360 C LYS A 388 -1.248 6.990 -6.123 1.00 0.00 C ATOM 361 O LYS A 388 -1.518 7.781 -7.005 1.00 0.00 O ATOM 362 CB LYS A 388 -3.479 5.807 -6.145 1.00 0.00 C ATOM 363 CG LYS A 388 -4.137 6.937 -6.953 1.00 0.00 C ATOM 364 CD LYS A 388 -5.467 6.448 -7.541 1.00 0.00 C ATOM 365 CE LYS A 388 -5.306 6.201 -9.045 1.00 0.00 C ATOM 366 NZ LYS A 388 -4.268 5.137 -9.152 1.00 0.00 N ATOM 0 H LYS A 388 -2.937 8.364 -4.745 1.00 0.00 H new ATOM 0 HA LYS A 388 -1.884 5.591 -4.656 1.00 0.00 H new ATOM 0 HB2 LYS A 388 -3.074 5.055 -6.822 1.00 0.00 H new ATOM 0 HB3 LYS A 388 -4.227 5.310 -5.527 1.00 0.00 H new ATOM 0 HG2 LYS A 388 -4.308 7.802 -6.313 1.00 0.00 H new ATOM 0 HG3 LYS A 388 -3.471 7.259 -7.754 1.00 0.00 H new ATOM 0 HD2 LYS A 388 -5.780 5.530 -7.043 1.00 0.00 H new ATOM 0 HD3 LYS A 388 -6.248 7.188 -7.366 1.00 0.00 H new ATOM 0 HE2 LYS A 388 -6.246 5.882 -9.495 1.00 0.00 H new ATOM 0 HE3 LYS A 388 -4.996 7.108 -9.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 -4.348 4.666 -10.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 -3.324 5.563 -9.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 -4.407 4.439 -8.394 1.00 0.00 H new ATOM 380 N ASN A 389 0.002 6.653 -5.877 1.00 0.00 N ATOM 381 CA ASN A 389 1.107 7.237 -6.695 1.00 0.00 C ATOM 382 C ASN A 389 1.901 6.110 -7.378 1.00 0.00 C ATOM 383 O ASN A 389 1.715 4.953 -7.058 1.00 0.00 O ATOM 384 CB ASN A 389 1.992 7.976 -5.689 1.00 0.00 C ATOM 385 CG ASN A 389 1.700 9.482 -5.742 1.00 0.00 C ATOM 386 OD1 ASN A 389 0.561 9.884 -5.876 1.00 0.00 O ATOM 387 ND2 ASN A 389 2.685 10.342 -5.637 1.00 0.00 N ATOM 0 H ASN A 389 0.297 6.003 -5.149 1.00 0.00 H new ATOM 0 HA ASN A 389 0.741 7.898 -7.481 1.00 0.00 H new ATOM 0 HB2 ASN A 389 1.809 7.597 -4.684 1.00 0.00 H new ATOM 0 HB3 ASN A 389 3.043 7.793 -5.913 1.00 0.00 H new ATOM 0 HD21 ASN A 389 2.493 11.343 -5.668 1.00 0.00 H new ATOM 0 HD22 ASN A 389 3.643 10.009 -5.524 1.00 0.00 H new ATOM 394 N PRO A 390 2.767 6.478 -8.295 1.00 0.00 N ATOM 395 CA PRO A 390 3.585 5.462 -9.006 1.00 0.00 C ATOM 396 C PRO A 390 4.692 4.910 -8.080 1.00 0.00 C ATOM 397 O PRO A 390 5.080 3.770 -8.200 1.00 0.00 O ATOM 398 CB PRO A 390 4.184 6.239 -10.177 1.00 0.00 C ATOM 399 CG PRO A 390 4.199 7.667 -9.735 1.00 0.00 C ATOM 400 CD PRO A 390 3.072 7.845 -8.750 1.00 0.00 C ATOM 0 HA PRO A 390 3.007 4.596 -9.329 1.00 0.00 H new ATOM 0 HB2 PRO A 390 5.190 5.888 -10.409 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.586 6.113 -11.080 1.00 0.00 H new ATOM 0 HG2 PRO A 390 5.155 7.916 -9.274 1.00 0.00 H new ATOM 0 HG3 PRO A 390 4.073 8.334 -10.588 1.00 0.00 H new ATOM 0 HD2 PRO A 390 3.368 8.484 -7.918 1.00 0.00 H new ATOM 0 HD3 PRO A 390 2.205 8.311 -9.218 1.00 0.00 H new ATOM 408 N VAL A 391 5.192 5.707 -7.152 1.00 0.00 N ATOM 409 CA VAL A 391 6.252 5.217 -6.206 1.00 0.00 C ATOM 410 C VAL A 391 5.659 4.838 -4.824 1.00 0.00 C ATOM 411 O VAL A 391 6.259 4.078 -4.089 1.00 0.00 O ATOM 412 CB VAL A 391 7.249 6.373 -6.065 1.00 0.00 C ATOM 413 CG1 VAL A 391 8.374 5.983 -5.099 1.00 0.00 C ATOM 414 CG2 VAL A 391 7.851 6.701 -7.433 1.00 0.00 C ATOM 0 H VAL A 391 4.909 6.677 -7.012 1.00 0.00 H new ATOM 0 HA VAL A 391 6.725 4.313 -6.589 1.00 0.00 H new ATOM 0 HB VAL A 391 6.725 7.245 -5.674 1.00 0.00 H new ATOM 0 HG11 VAL A 391 9.077 6.811 -5.006 1.00 0.00 H new ATOM 0 HG12 VAL A 391 7.951 5.754 -4.121 1.00 0.00 H new ATOM 0 HG13 VAL A 391 8.895 5.106 -5.483 1.00 0.00 H new ATOM 0 HG21 VAL A 391 8.560 7.523 -7.331 1.00 0.00 H new ATOM 0 HG22 VAL A 391 8.367 5.824 -7.823 1.00 0.00 H new ATOM 0 HG23 VAL A 391 7.056 6.990 -8.120 1.00 0.00 H new ATOM 424 N HIS A 392 4.505 5.366 -4.448 1.00 0.00 N ATOM 425 CA HIS A 392 3.918 5.028 -3.099 1.00 0.00 C ATOM 426 C HIS A 392 3.638 3.523 -3.016 1.00 0.00 C ATOM 427 O HIS A 392 3.879 2.907 -1.994 1.00 0.00 O ATOM 428 CB HIS A 392 2.615 5.855 -2.996 1.00 0.00 C ATOM 429 CG HIS A 392 1.797 5.432 -1.809 1.00 0.00 C ATOM 430 ND1 HIS A 392 1.887 6.063 -0.580 1.00 0.00 N ATOM 431 CD2 HIS A 392 0.852 4.450 -1.661 1.00 0.00 C ATOM 432 CE1 HIS A 392 1.014 5.461 0.249 1.00 0.00 C ATOM 433 NE2 HIS A 392 0.357 4.471 -0.363 1.00 0.00 N ATOM 0 H HIS A 392 3.950 6.010 -5.012 1.00 0.00 H new ATOM 0 HA HIS A 392 4.594 5.265 -2.278 1.00 0.00 H new ATOM 0 HB2 HIS A 392 2.859 6.914 -2.914 1.00 0.00 H new ATOM 0 HB3 HIS A 392 2.030 5.732 -3.907 1.00 0.00 H new ATOM 0 HD1 HIS A 392 2.502 6.842 -0.346 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.540 3.765 -2.435 1.00 0.00 H new ATOM 0 HE1 HIS A 392 0.863 5.743 1.281 1.00 0.00 H new ATOM 441 N PHE A 393 3.158 2.914 -4.083 1.00 0.00 N ATOM 442 CA PHE A 393 2.910 1.428 -4.035 1.00 0.00 C ATOM 443 C PHE A 393 4.215 0.717 -3.634 1.00 0.00 C ATOM 444 O PHE A 393 4.188 -0.300 -2.967 1.00 0.00 O ATOM 445 CB PHE A 393 2.478 1.001 -5.447 1.00 0.00 C ATOM 446 CG PHE A 393 0.992 1.205 -5.602 1.00 0.00 C ATOM 447 CD1 PHE A 393 0.084 0.513 -4.755 1.00 0.00 C ATOM 448 CD2 PHE A 393 0.499 2.093 -6.595 1.00 0.00 C ATOM 449 CE1 PHE A 393 -1.316 0.710 -4.904 1.00 0.00 C ATOM 450 CE2 PHE A 393 -0.899 2.291 -6.743 1.00 0.00 C ATOM 451 CZ PHE A 393 -1.807 1.599 -5.898 1.00 0.00 C ATOM 0 H PHE A 393 2.931 3.369 -4.967 1.00 0.00 H new ATOM 0 HA PHE A 393 2.140 1.169 -3.308 1.00 0.00 H new ATOM 0 HB2 PHE A 393 3.016 1.584 -6.195 1.00 0.00 H new ATOM 0 HB3 PHE A 393 2.732 -0.046 -5.615 1.00 0.00 H new ATOM 0 HD1 PHE A 393 0.457 -0.162 -3.999 1.00 0.00 H new ATOM 0 HD2 PHE A 393 1.189 2.619 -7.239 1.00 0.00 H new ATOM 0 HE1 PHE A 393 -2.007 0.184 -4.262 1.00 0.00 H new ATOM 0 HE2 PHE A 393 -1.272 2.968 -7.498 1.00 0.00 H new ATOM 0 HZ PHE A 393 -2.871 1.748 -6.011 1.00 0.00 H new ATOM 461 N GLN A 394 5.361 1.248 -4.034 1.00 0.00 N ATOM 462 CA GLN A 394 6.653 0.579 -3.654 1.00 0.00 C ATOM 463 C GLN A 394 7.023 0.907 -2.198 1.00 0.00 C ATOM 464 O GLN A 394 7.643 0.107 -1.537 1.00 0.00 O ATOM 465 CB GLN A 394 7.738 1.112 -4.602 1.00 0.00 C ATOM 466 CG GLN A 394 7.525 0.548 -6.010 1.00 0.00 C ATOM 467 CD GLN A 394 6.830 1.600 -6.877 1.00 0.00 C ATOM 468 OE1 GLN A 394 7.481 2.447 -7.452 1.00 0.00 O ATOM 469 NE2 GLN A 394 5.528 1.579 -7.007 1.00 0.00 N ATOM 0 H GLN A 394 5.452 2.096 -4.594 1.00 0.00 H new ATOM 0 HA GLN A 394 6.559 -0.504 -3.737 1.00 0.00 H new ATOM 0 HB2 GLN A 394 7.706 2.201 -4.629 1.00 0.00 H new ATOM 0 HB3 GLN A 394 8.725 0.831 -4.234 1.00 0.00 H new ATOM 0 HG2 GLN A 394 8.482 0.271 -6.452 1.00 0.00 H new ATOM 0 HG3 GLN A 394 6.921 -0.358 -5.964 1.00 0.00 H new ATOM 0 HE21 GLN A 394 4.979 0.868 -6.524 1.00 0.00 H new ATOM 0 HE22 GLN A 394 5.062 2.274 -7.591 1.00 0.00 H new ATOM 478 N HIS A 395 6.679 2.081 -1.697 1.00 0.00 N ATOM 479 CA HIS A 395 7.061 2.429 -0.275 1.00 0.00 C ATOM 480 C HIS A 395 6.119 1.798 0.774 1.00 0.00 C ATOM 481 O HIS A 395 6.475 1.724 1.936 1.00 0.00 O ATOM 482 CB HIS A 395 7.004 3.960 -0.179 1.00 0.00 C ATOM 483 CG HIS A 395 8.258 4.536 -0.770 1.00 0.00 C ATOM 484 ND1 HIS A 395 9.014 5.493 -0.112 1.00 0.00 N ATOM 485 CD2 HIS A 395 8.908 4.295 -1.955 1.00 0.00 C ATOM 486 CE1 HIS A 395 10.064 5.790 -0.897 1.00 0.00 C ATOM 487 NE2 HIS A 395 10.048 5.087 -2.033 1.00 0.00 N ATOM 0 H HIS A 395 6.160 2.802 -2.199 1.00 0.00 H new ATOM 0 HA HIS A 395 8.053 2.033 -0.056 1.00 0.00 H new ATOM 0 HB2 HIS A 395 6.130 4.338 -0.710 1.00 0.00 H new ATOM 0 HB3 HIS A 395 6.903 4.268 0.862 1.00 0.00 H new ATOM 0 HD2 HIS A 395 8.583 3.596 -2.712 1.00 0.00 H new ATOM 0 HE1 HIS A 395 10.828 6.509 -0.641 1.00 0.00 H new ATOM 0 HE2 HIS A 395 10.726 5.123 -2.794 1.00 0.00 H new ATOM 496 N PHE A 396 4.930 1.351 0.408 1.00 0.00 N ATOM 497 CA PHE A 396 4.017 0.747 1.436 1.00 0.00 C ATOM 498 C PHE A 396 3.197 -0.404 0.827 1.00 0.00 C ATOM 499 O PHE A 396 2.782 -0.333 -0.315 1.00 0.00 O ATOM 500 CB PHE A 396 3.072 1.877 1.864 1.00 0.00 C ATOM 501 CG PHE A 396 3.850 3.086 2.337 1.00 0.00 C ATOM 502 CD1 PHE A 396 4.287 3.171 3.686 1.00 0.00 C ATOM 503 CD2 PHE A 396 4.127 4.147 1.432 1.00 0.00 C ATOM 504 CE1 PHE A 396 5.005 4.315 4.129 1.00 0.00 C ATOM 505 CE2 PHE A 396 4.842 5.291 1.876 1.00 0.00 C ATOM 506 CZ PHE A 396 5.282 5.375 3.224 1.00 0.00 C ATOM 0 H PHE A 396 4.561 1.379 -0.543 1.00 0.00 H new ATOM 0 HA PHE A 396 4.582 0.338 2.274 1.00 0.00 H new ATOM 0 HB2 PHE A 396 2.432 2.157 1.027 1.00 0.00 H new ATOM 0 HB3 PHE A 396 2.418 1.526 2.662 1.00 0.00 H new ATOM 0 HD1 PHE A 396 4.074 2.367 4.375 1.00 0.00 H new ATOM 0 HD2 PHE A 396 3.794 4.083 0.407 1.00 0.00 H new ATOM 0 HE1 PHE A 396 5.340 4.379 5.154 1.00 0.00 H new ATOM 0 HE2 PHE A 396 5.051 6.097 1.189 1.00 0.00 H new ATOM 0 HZ PHE A 396 5.827 6.244 3.561 1.00 0.00 H new ATOM 516 N SER A 397 2.958 -1.463 1.578 1.00 0.00 N ATOM 517 CA SER A 397 2.163 -2.606 1.025 1.00 0.00 C ATOM 518 C SER A 397 0.667 -2.348 1.193 1.00 0.00 C ATOM 519 O SER A 397 0.264 -1.409 1.856 1.00 0.00 O ATOM 520 CB SER A 397 2.576 -3.861 1.811 1.00 0.00 C ATOM 521 OG SER A 397 3.989 -4.007 1.752 1.00 0.00 O ATOM 0 H SER A 397 3.278 -1.580 2.540 1.00 0.00 H new ATOM 0 HA SER A 397 2.357 -2.730 -0.040 1.00 0.00 H new ATOM 0 HB2 SER A 397 2.250 -3.779 2.848 1.00 0.00 H new ATOM 0 HB3 SER A 397 2.090 -4.743 1.393 1.00 0.00 H new ATOM 0 HG SER A 397 4.289 -4.582 2.487 1.00 0.00 H new ATOM 527 N HIS A 398 -0.158 -3.169 0.588 1.00 0.00 N ATOM 528 CA HIS A 398 -1.621 -2.963 0.705 1.00 0.00 C ATOM 529 C HIS A 398 -2.326 -4.315 0.769 1.00 0.00 C ATOM 530 O HIS A 398 -1.843 -5.277 0.205 1.00 0.00 O ATOM 531 CB HIS A 398 -2.022 -2.213 -0.572 1.00 0.00 C ATOM 532 CG HIS A 398 -1.423 -0.828 -0.580 1.00 0.00 C ATOM 533 ND1 HIS A 398 -0.289 -0.511 -1.314 1.00 0.00 N ATOM 534 CD2 HIS A 398 -1.802 0.335 0.038 1.00 0.00 C ATOM 535 CE1 HIS A 398 -0.031 0.798 -1.119 1.00 0.00 C ATOM 536 NE2 HIS A 398 -0.926 1.361 -0.299 1.00 0.00 N ATOM 0 H HIS A 398 0.125 -3.968 0.022 1.00 0.00 H new ATOM 0 HA HIS A 398 -1.894 -2.409 1.603 1.00 0.00 H new ATOM 0 HB2 HIS A 398 -1.684 -2.767 -1.448 1.00 0.00 H new ATOM 0 HB3 HIS A 398 -3.108 -2.147 -0.636 1.00 0.00 H new ATOM 0 HD2 HIS A 398 -2.656 0.439 0.691 1.00 0.00 H new ATOM 0 HE1 HIS A 398 0.796 1.327 -1.569 1.00 0.00 H new ATOM 0 HE2 HIS A 398 -0.959 2.332 0.012 1.00 0.00 H new ATOM 544 N PRO A 399 -3.467 -4.358 1.424 1.00 0.00 N ATOM 545 CA PRO A 399 -4.227 -5.629 1.498 1.00 0.00 C ATOM 546 C PRO A 399 -4.587 -6.043 0.066 1.00 0.00 C ATOM 547 O PRO A 399 -4.907 -5.201 -0.755 1.00 0.00 O ATOM 548 CB PRO A 399 -5.444 -5.274 2.358 1.00 0.00 C ATOM 549 CG PRO A 399 -5.572 -3.791 2.227 1.00 0.00 C ATOM 550 CD PRO A 399 -4.163 -3.270 2.126 1.00 0.00 C ATOM 0 HA PRO A 399 -3.694 -6.474 1.934 1.00 0.00 H new ATOM 0 HB2 PRO A 399 -6.341 -5.783 2.006 1.00 0.00 H new ATOM 0 HB3 PRO A 399 -5.296 -5.570 3.397 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -6.153 -3.524 1.344 1.00 0.00 H new ATOM 0 HG3 PRO A 399 -6.087 -3.364 3.088 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -4.116 -2.334 1.570 1.00 0.00 H new ATOM 0 HD3 PRO A 399 -3.730 -3.079 3.108 1.00 0.00 H new ATOM 558 N GLY A 400 -4.500 -7.310 -0.259 1.00 0.00 N ATOM 559 CA GLY A 400 -4.792 -7.725 -1.656 1.00 0.00 C ATOM 560 C GLY A 400 -3.476 -7.938 -2.443 1.00 0.00 C ATOM 561 O GLY A 400 -3.521 -8.281 -3.611 1.00 0.00 O ATOM 0 H GLY A 400 -4.242 -8.063 0.378 1.00 0.00 H new ATOM 0 HA2 GLY A 400 -5.375 -8.646 -1.654 1.00 0.00 H new ATOM 0 HA3 GLY A 400 -5.399 -6.965 -2.148 1.00 0.00 H new ATOM 565 N ASP A 401 -2.304 -7.791 -1.825 1.00 0.00 N ATOM 566 CA ASP A 401 -1.048 -8.047 -2.569 1.00 0.00 C ATOM 567 C ASP A 401 -0.279 -9.162 -1.862 1.00 0.00 C ATOM 568 O ASP A 401 -0.507 -9.425 -0.695 1.00 0.00 O ATOM 569 CB ASP A 401 -0.265 -6.739 -2.549 1.00 0.00 C ATOM 570 CG ASP A 401 0.413 -6.555 -3.906 1.00 0.00 C ATOM 571 OD1 ASP A 401 -0.221 -6.006 -4.793 1.00 0.00 O ATOM 572 OD2 ASP A 401 1.553 -6.969 -4.039 1.00 0.00 O ATOM 0 H ASP A 401 -2.187 -7.508 -0.852 1.00 0.00 H new ATOM 0 HA ASP A 401 -1.226 -8.363 -3.597 1.00 0.00 H new ATOM 0 HB2 ASP A 401 -0.932 -5.902 -2.343 1.00 0.00 H new ATOM 0 HB3 ASP A 401 0.480 -6.756 -1.753 1.00 0.00 H new ATOM 577 N SER A 402 0.616 -9.825 -2.549 1.00 0.00 N ATOM 578 CA SER A 402 1.374 -10.933 -1.878 1.00 0.00 C ATOM 579 C SER A 402 2.220 -10.390 -0.715 1.00 0.00 C ATOM 580 O SER A 402 2.476 -11.103 0.237 1.00 0.00 O ATOM 581 CB SER A 402 2.286 -11.559 -2.943 1.00 0.00 C ATOM 582 OG SER A 402 3.087 -12.564 -2.335 1.00 0.00 O ATOM 0 H SER A 402 0.854 -9.655 -3.526 1.00 0.00 H new ATOM 0 HA SER A 402 0.685 -11.670 -1.464 1.00 0.00 H new ATOM 0 HB2 SER A 402 1.687 -11.990 -3.745 1.00 0.00 H new ATOM 0 HB3 SER A 402 2.919 -10.794 -3.393 1.00 0.00 H new ATOM 0 HG SER A 402 3.671 -12.969 -3.010 1.00 0.00 H new ATOM 588 N ASP A 403 2.700 -9.160 -0.784 1.00 0.00 N ATOM 589 CA ASP A 403 3.580 -8.640 0.328 1.00 0.00 C ATOM 590 C ASP A 403 2.800 -7.956 1.468 1.00 0.00 C ATOM 591 O ASP A 403 3.413 -7.532 2.430 1.00 0.00 O ATOM 592 CB ASP A 403 4.531 -7.622 -0.324 1.00 0.00 C ATOM 593 CG ASP A 403 5.315 -8.295 -1.455 1.00 0.00 C ATOM 594 OD1 ASP A 403 6.147 -9.134 -1.155 1.00 0.00 O ATOM 595 OD2 ASP A 403 5.069 -7.957 -2.602 1.00 0.00 O ATOM 0 H ASP A 403 2.525 -8.505 -1.546 1.00 0.00 H new ATOM 0 HA ASP A 403 4.099 -9.479 0.792 1.00 0.00 H new ATOM 0 HB2 ASP A 403 3.963 -6.778 -0.715 1.00 0.00 H new ATOM 0 HB3 ASP A 403 5.219 -7.224 0.422 1.00 0.00 H new ATOM 600 N TYR A 404 1.481 -7.816 1.393 1.00 0.00 N ATOM 601 CA TYR A 404 0.737 -7.130 2.522 1.00 0.00 C ATOM 602 C TYR A 404 1.162 -7.714 3.880 1.00 0.00 C ATOM 603 O TYR A 404 1.324 -8.914 4.018 1.00 0.00 O ATOM 604 CB TYR A 404 -0.764 -7.386 2.308 1.00 0.00 C ATOM 605 CG TYR A 404 -1.546 -6.620 3.356 1.00 0.00 C ATOM 606 CD1 TYR A 404 -1.368 -5.217 3.488 1.00 0.00 C ATOM 607 CD2 TYR A 404 -2.446 -7.306 4.217 1.00 0.00 C ATOM 608 CE1 TYR A 404 -2.090 -4.499 4.479 1.00 0.00 C ATOM 609 CE2 TYR A 404 -3.170 -6.586 5.207 1.00 0.00 C ATOM 610 CZ TYR A 404 -2.991 -5.182 5.337 1.00 0.00 C ATOM 611 OH TYR A 404 -3.693 -4.484 6.298 1.00 0.00 O ATOM 0 H TYR A 404 0.901 -8.139 0.619 1.00 0.00 H new ATOM 0 HA TYR A 404 0.960 -6.063 2.523 1.00 0.00 H new ATOM 0 HB2 TYR A 404 -1.062 -7.069 1.309 1.00 0.00 H new ATOM 0 HB3 TYR A 404 -0.979 -8.452 2.381 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.684 -4.696 2.835 1.00 0.00 H new ATOM 0 HD2 TYR A 404 -2.580 -8.373 4.119 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -1.953 -3.432 4.579 1.00 0.00 H new ATOM 0 HE2 TYR A 404 -3.856 -7.106 5.860 1.00 0.00 H new ATOM 0 HH TYR A 404 -4.266 -5.102 6.798 1.00 0.00 H new