USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=10 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 112:sc= 0.736 USER MOD Set 1.2: A 385 CYS SG : rot 106:sc= 0.325 USER MOD Set 1.3: A 392 HIS : no HE2:sc= -0.592 K(o=-1.1,f=-3.9!) USER MOD Set 1.4: A 398 HIS : no HD1:sc= -1.56 X(o=-1.1,f=-1.1) 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 180:sc= 0 USER MOD Single : A 380 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 381 TYR OH : rot -110:sc= 0.82 USER MOD Single : A 384 ASN : amide:sc= 0 X(o=0,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= -0.794 K(o=-0.79,f=-1.5) USER MOD Single : A 394 GLN : amide:sc= -1.96 K(o=-2,f=-1.4) USER MOD Single : A 395 HIS : no HD1:sc= -1.32 K(o=-1.3,f=-0.37) USER MOD Single : A 397 SER OG : rot 120:sc= -0.386 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 -4.314 6.167 -11.294 1.00 0.00 N ATOM 138 CA VAL A 374 -5.442 6.500 -10.376 1.00 0.00 C ATOM 139 C VAL A 374 -4.918 6.695 -8.941 1.00 0.00 C ATOM 140 O VAL A 374 -3.840 6.242 -8.605 1.00 0.00 O ATOM 141 CB VAL A 374 -6.381 5.289 -10.450 1.00 0.00 C ATOM 142 CG1 VAL A 374 -7.583 5.505 -9.527 1.00 0.00 C ATOM 143 CG2 VAL A 374 -6.875 5.110 -11.888 1.00 0.00 C ATOM 0 HA VAL A 374 -5.947 7.424 -10.656 1.00 0.00 H new ATOM 0 HB VAL A 374 -5.838 4.398 -10.135 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -8.246 4.641 -9.584 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -7.236 5.629 -8.501 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -8.124 6.399 -9.837 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -7.542 4.249 -11.939 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -7.412 6.005 -12.202 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -6.023 4.948 -12.548 1.00 0.00 H new ATOM 153 N LYS A 375 -5.680 7.352 -8.092 1.00 0.00 N ATOM 154 CA LYS A 375 -5.217 7.553 -6.676 1.00 0.00 C ATOM 155 C LYS A 375 -5.627 6.340 -5.827 1.00 0.00 C ATOM 156 O LYS A 375 -6.725 6.280 -5.307 1.00 0.00 O ATOM 157 CB LYS A 375 -5.909 8.822 -6.164 1.00 0.00 C ATOM 158 CG LYS A 375 -5.146 10.052 -6.656 1.00 0.00 C ATOM 159 CD LYS A 375 -6.108 11.235 -6.773 1.00 0.00 C ATOM 160 CE LYS A 375 -6.195 11.957 -5.426 1.00 0.00 C ATOM 161 NZ LYS A 375 -7.499 12.675 -5.459 1.00 0.00 N ATOM 0 H LYS A 375 -6.591 7.753 -8.314 1.00 0.00 H new ATOM 0 HA LYS A 375 -4.133 7.654 -6.617 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -6.940 8.855 -6.517 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -5.945 8.815 -5.075 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -4.339 10.293 -5.965 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -4.687 9.846 -7.623 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -5.763 11.923 -7.545 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -7.095 10.886 -7.075 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -6.154 11.251 -4.596 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -5.365 12.651 -5.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -7.632 13.195 -4.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -7.507 13.344 -6.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -8.271 11.988 -5.577 1.00 0.00 H new ATOM 175 N ARG A 376 -4.744 5.377 -5.685 1.00 0.00 N ATOM 176 CA ARG A 376 -5.081 4.164 -4.868 1.00 0.00 C ATOM 177 C ARG A 376 -5.446 4.566 -3.441 1.00 0.00 C ATOM 178 O ARG A 376 -5.025 5.599 -2.954 1.00 0.00 O ATOM 179 CB ARG A 376 -3.840 3.271 -4.849 1.00 0.00 C ATOM 180 CG ARG A 376 -3.966 2.210 -5.934 1.00 0.00 C ATOM 181 CD ARG A 376 -2.715 1.331 -5.933 1.00 0.00 C ATOM 182 NE ARG A 376 -2.344 1.212 -7.376 1.00 0.00 N ATOM 183 CZ ARG A 376 -1.749 2.206 -8.020 1.00 0.00 C ATOM 184 NH1 ARG A 376 -1.412 3.318 -7.407 1.00 0.00 N ATOM 185 NH2 ARG A 376 -1.485 2.082 -9.296 1.00 0.00 N ATOM 0 H ARG A 376 -3.811 5.378 -6.096 1.00 0.00 H new ATOM 0 HA ARG A 376 -5.935 3.642 -5.299 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -2.944 3.870 -5.013 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -3.733 2.798 -3.873 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -4.852 1.600 -5.760 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -4.091 2.683 -6.908 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -1.912 1.784 -5.352 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -2.916 0.354 -5.492 1.00 0.00 H new ATOM 0 HE ARG A 376 -2.553 0.348 -7.876 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -1.607 3.431 -6.412 1.00 0.00 H new ATOM 0 HH12 ARG A 376 -0.955 4.068 -7.926 1.00 0.00 H new ATOM 0 HH21 ARG A 376 -1.737 1.225 -9.788 1.00 0.00 H new ATOM 0 HH22 ARG A 376 -1.027 2.843 -9.798 1.00 0.00 H new ATOM 199 N THR A 377 -6.209 3.745 -2.755 1.00 0.00 N ATOM 200 CA THR A 377 -6.572 4.081 -1.349 1.00 0.00 C ATOM 201 C THR A 377 -5.419 3.639 -0.438 1.00 0.00 C ATOM 202 O THR A 377 -4.848 2.588 -0.646 1.00 0.00 O ATOM 203 CB THR A 377 -7.888 3.327 -1.051 1.00 0.00 C ATOM 204 OG1 THR A 377 -8.477 3.856 0.129 1.00 0.00 O ATOM 205 CG2 THR A 377 -7.633 1.825 -0.862 1.00 0.00 C ATOM 0 H THR A 377 -6.590 2.867 -3.108 1.00 0.00 H new ATOM 0 HA THR A 377 -6.725 5.147 -1.182 1.00 0.00 H new ATOM 0 HB THR A 377 -8.560 3.459 -1.899 1.00 0.00 H new ATOM 0 HG1 THR A 377 -9.313 3.381 0.319 1.00 0.00 H new ATOM 0 HG21 THR A 377 -8.576 1.319 -0.654 1.00 0.00 H new ATOM 0 HG22 THR A 377 -7.193 1.413 -1.771 1.00 0.00 H new ATOM 0 HG23 THR A 377 -6.948 1.674 -0.027 1.00 0.00 H new ATOM 213 N SER A 378 -5.055 4.426 0.549 1.00 0.00 N ATOM 214 CA SER A 378 -3.904 4.026 1.446 1.00 0.00 C ATOM 215 C SER A 378 -4.097 2.592 1.967 1.00 0.00 C ATOM 216 O SER A 378 -5.205 2.093 2.011 1.00 0.00 O ATOM 217 CB SER A 378 -3.902 5.009 2.624 1.00 0.00 C ATOM 218 OG SER A 378 -4.769 4.522 3.640 1.00 0.00 O ATOM 0 H SER A 378 -5.494 5.318 0.776 1.00 0.00 H new ATOM 0 HA SER A 378 -2.962 4.055 0.899 1.00 0.00 H new ATOM 0 HB2 SER A 378 -2.891 5.124 3.016 1.00 0.00 H new ATOM 0 HB3 SER A 378 -4.229 5.994 2.292 1.00 0.00 H new ATOM 0 HG SER A 378 -4.770 5.146 4.396 1.00 0.00 H new ATOM 224 N CYS A 379 -3.036 1.930 2.373 1.00 0.00 N ATOM 225 CA CYS A 379 -3.188 0.527 2.905 1.00 0.00 C ATOM 226 C CYS A 379 -3.716 0.582 4.346 1.00 0.00 C ATOM 227 O CYS A 379 -3.559 1.584 5.018 1.00 0.00 O ATOM 228 CB CYS A 379 -1.779 -0.087 2.876 1.00 0.00 C ATOM 229 SG CYS A 379 -1.864 -1.852 3.254 1.00 0.00 S ATOM 0 H CYS A 379 -2.082 2.291 2.361 1.00 0.00 H new ATOM 0 HA CYS A 379 -3.889 -0.063 2.315 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.329 0.061 1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.139 0.418 3.600 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.549 -2.538 2.196 1.00 0.00 H new ATOM 234 N MET A 380 -4.327 -0.479 4.843 1.00 0.00 N ATOM 235 CA MET A 380 -4.837 -0.445 6.266 1.00 0.00 C ATOM 236 C MET A 380 -3.665 -0.256 7.256 1.00 0.00 C ATOM 237 O MET A 380 -3.834 0.341 8.303 1.00 0.00 O ATOM 238 CB MET A 380 -5.558 -1.790 6.524 1.00 0.00 C ATOM 239 CG MET A 380 -4.559 -2.959 6.489 1.00 0.00 C ATOM 240 SD MET A 380 -5.445 -4.500 6.145 1.00 0.00 S ATOM 241 CE MET A 380 -4.455 -5.023 4.723 1.00 0.00 C ATOM 0 H MET A 380 -4.493 -1.350 4.339 1.00 0.00 H new ATOM 0 HA MET A 380 -5.521 0.391 6.412 1.00 0.00 H new ATOM 0 HB2 MET A 380 -6.057 -1.761 7.493 1.00 0.00 H new ATOM 0 HB3 MET A 380 -6.331 -1.944 5.772 1.00 0.00 H new ATOM 0 HG2 MET A 380 -3.803 -2.783 5.723 1.00 0.00 H new ATOM 0 HG3 MET A 380 -4.036 -3.033 7.442 1.00 0.00 H new ATOM 0 HE1 MET A 380 -4.835 -5.972 4.344 1.00 0.00 H new ATOM 0 HE2 MET A 380 -4.517 -4.268 3.939 1.00 0.00 H new ATOM 0 HE3 MET A 380 -3.416 -5.145 5.028 1.00 0.00 H new ATOM 251 N TYR A 381 -2.481 -0.750 6.935 1.00 0.00 N ATOM 252 CA TYR A 381 -1.322 -0.570 7.877 1.00 0.00 C ATOM 253 C TYR A 381 -0.707 0.828 7.709 1.00 0.00 C ATOM 254 O TYR A 381 -0.209 1.399 8.663 1.00 0.00 O ATOM 255 CB TYR A 381 -0.291 -1.654 7.524 1.00 0.00 C ATOM 256 CG TYR A 381 -0.593 -2.910 8.308 1.00 0.00 C ATOM 257 CD1 TYR A 381 -0.072 -3.069 9.620 1.00 0.00 C ATOM 258 CD2 TYR A 381 -1.397 -3.931 7.733 1.00 0.00 C ATOM 259 CE1 TYR A 381 -0.356 -4.250 10.358 1.00 0.00 C ATOM 260 CE2 TYR A 381 -1.681 -5.112 8.472 1.00 0.00 C ATOM 261 CZ TYR A 381 -1.160 -5.271 9.785 1.00 0.00 C ATOM 262 OH TYR A 381 -1.432 -6.419 10.502 1.00 0.00 O ATOM 0 H TYR A 381 -2.273 -1.260 6.077 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.645 -0.661 8.914 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.320 -1.864 6.455 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.715 -1.303 7.753 1.00 0.00 H new ATOM 0 HD1 TYR A 381 0.539 -2.293 10.056 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -1.792 -3.810 6.735 1.00 0.00 H new ATOM 0 HE1 TYR A 381 0.040 -4.371 11.355 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -2.292 -5.888 8.036 1.00 0.00 H new ATOM 0 HH TYR A 381 -0.957 -7.176 10.100 1.00 0.00 H new ATOM 272 N GLY A 382 -0.735 1.396 6.515 1.00 0.00 N ATOM 273 CA GLY A 382 -0.150 2.754 6.325 1.00 0.00 C ATOM 274 C GLY A 382 1.378 2.645 6.261 1.00 0.00 C ATOM 275 O GLY A 382 1.945 2.484 5.199 1.00 0.00 O ATOM 0 H GLY A 382 -1.136 0.974 5.678 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.533 3.202 5.408 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.445 3.407 7.146 1.00 0.00 H new ATOM 279 N ALA A 383 2.051 2.718 7.388 1.00 0.00 N ATOM 280 CA ALA A 383 3.543 2.609 7.371 1.00 0.00 C ATOM 281 C ALA A 383 4.034 1.260 7.937 1.00 0.00 C ATOM 282 O ALA A 383 5.228 1.023 7.977 1.00 0.00 O ATOM 283 CB ALA A 383 4.042 3.766 8.240 1.00 0.00 C ATOM 0 H ALA A 383 1.634 2.847 8.310 1.00 0.00 H new ATOM 0 HA ALA A 383 3.924 2.658 6.351 1.00 0.00 H new ATOM 0 HB1 ALA A 383 5.131 3.751 8.275 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.705 4.712 7.815 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.645 3.660 9.250 1.00 0.00 H new ATOM 289 N ASN A 384 3.159 0.380 8.396 1.00 0.00 N ATOM 290 CA ASN A 384 3.647 -0.918 8.963 1.00 0.00 C ATOM 291 C ASN A 384 3.181 -2.139 8.142 1.00 0.00 C ATOM 292 O ASN A 384 3.200 -3.243 8.651 1.00 0.00 O ATOM 293 CB ASN A 384 3.048 -0.971 10.370 1.00 0.00 C ATOM 294 CG ASN A 384 3.929 -0.167 11.334 1.00 0.00 C ATOM 295 OD1 ASN A 384 4.893 -0.684 11.865 1.00 0.00 O ATOM 296 ND2 ASN A 384 3.642 1.087 11.586 1.00 0.00 N ATOM 0 H ASN A 384 2.147 0.507 8.400 1.00 0.00 H new ATOM 0 HA ASN A 384 4.736 -0.961 8.953 1.00 0.00 H new ATOM 0 HB2 ASN A 384 2.036 -0.565 10.361 1.00 0.00 H new ATOM 0 HB3 ASN A 384 2.974 -2.005 10.706 1.00 0.00 H new ATOM 0 HD21 ASN A 384 4.226 1.625 12.225 1.00 0.00 H new ATOM 0 HD22 ASN A 384 2.834 1.524 11.143 1.00 0.00 H new ATOM 303 N CYS A 385 2.752 -1.976 6.893 1.00 0.00 N ATOM 304 CA CYS A 385 2.285 -3.175 6.081 1.00 0.00 C ATOM 305 C CYS A 385 3.287 -4.342 6.214 1.00 0.00 C ATOM 306 O CYS A 385 4.486 -4.138 6.180 1.00 0.00 O ATOM 307 CB CYS A 385 2.208 -2.706 4.612 1.00 0.00 C ATOM 308 SG CYS A 385 1.269 -3.903 3.624 1.00 0.00 S ATOM 0 H CYS A 385 2.705 -1.080 6.408 1.00 0.00 H new ATOM 0 HA CYS A 385 1.318 -3.533 6.435 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.733 -1.727 4.559 1.00 0.00 H new ATOM 0 HB3 CYS A 385 3.213 -2.595 4.204 1.00 0.00 H new ATOM 0 HG CYS A 385 0.095 -3.415 3.352 1.00 0.00 H new ATOM 313 N TYR A 386 2.804 -5.557 6.372 1.00 0.00 N ATOM 314 CA TYR A 386 3.746 -6.714 6.514 1.00 0.00 C ATOM 315 C TYR A 386 3.629 -7.704 5.334 1.00 0.00 C ATOM 316 O TYR A 386 4.632 -8.206 4.859 1.00 0.00 O ATOM 317 CB TYR A 386 3.395 -7.375 7.861 1.00 0.00 C ATOM 318 CG TYR A 386 2.056 -8.076 7.792 1.00 0.00 C ATOM 319 CD1 TYR A 386 1.974 -9.398 7.278 1.00 0.00 C ATOM 320 CD2 TYR A 386 0.882 -7.415 8.243 1.00 0.00 C ATOM 321 CE1 TYR A 386 0.719 -10.059 7.215 1.00 0.00 C ATOM 322 CE2 TYR A 386 -0.374 -8.076 8.179 1.00 0.00 C ATOM 323 CZ TYR A 386 -0.455 -9.399 7.665 1.00 0.00 C ATOM 324 OH TYR A 386 -1.675 -10.041 7.603 1.00 0.00 O ATOM 0 H TYR A 386 1.812 -5.793 6.408 1.00 0.00 H new ATOM 0 HA TYR A 386 4.784 -6.382 6.497 1.00 0.00 H new ATOM 0 HB2 TYR A 386 4.171 -8.092 8.131 1.00 0.00 H new ATOM 0 HB3 TYR A 386 3.373 -6.619 8.646 1.00 0.00 H new ATOM 0 HD1 TYR A 386 2.867 -9.900 6.935 1.00 0.00 H new ATOM 0 HD2 TYR A 386 0.944 -6.410 8.634 1.00 0.00 H new ATOM 0 HE1 TYR A 386 0.657 -11.064 6.825 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -1.267 -7.574 8.521 1.00 0.00 H new ATOM 0 HH TYR A 386 -2.374 -9.449 7.951 1.00 0.00 H new ATOM 334 N ARG A 387 2.433 -7.996 4.852 1.00 0.00 N ATOM 335 CA ARG A 387 2.318 -8.962 3.703 1.00 0.00 C ATOM 336 C ARG A 387 3.072 -8.406 2.487 1.00 0.00 C ATOM 337 O ARG A 387 3.173 -7.205 2.317 1.00 0.00 O ATOM 338 CB ARG A 387 0.816 -9.122 3.390 1.00 0.00 C ATOM 339 CG ARG A 387 0.202 -7.766 3.001 1.00 0.00 C ATOM 340 CD ARG A 387 -0.898 -7.377 4.000 1.00 0.00 C ATOM 341 NE ARG A 387 -1.881 -8.504 3.961 1.00 0.00 N ATOM 342 CZ ARG A 387 -2.729 -8.644 2.955 1.00 0.00 C ATOM 343 NH1 ARG A 387 -2.741 -7.804 1.946 1.00 0.00 N ATOM 344 NH2 ARG A 387 -3.576 -9.641 2.958 1.00 0.00 N ATOM 0 H ARG A 387 1.552 -7.616 5.197 1.00 0.00 H new ATOM 0 HA ARG A 387 2.754 -9.929 3.952 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.681 -9.836 2.577 1.00 0.00 H new ATOM 0 HB3 ARG A 387 0.298 -9.527 4.259 1.00 0.00 H new ATOM 0 HG2 ARG A 387 0.976 -6.999 2.984 1.00 0.00 H new ATOM 0 HG3 ARG A 387 -0.213 -7.822 1.995 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -0.491 -7.245 5.002 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -1.368 -6.434 3.720 1.00 0.00 H new ATOM 0 HE ARG A 387 -1.898 -9.179 4.726 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -2.087 -7.022 1.926 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -3.405 -7.934 1.182 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -3.580 -10.304 3.733 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -4.232 -9.755 2.186 1.00 0.00 H new ATOM 358 N LYS A 388 3.607 -9.263 1.643 1.00 0.00 N ATOM 359 CA LYS A 388 4.353 -8.758 0.451 1.00 0.00 C ATOM 360 C LYS A 388 3.781 -9.361 -0.840 1.00 0.00 C ATOM 361 O LYS A 388 4.428 -10.155 -1.498 1.00 0.00 O ATOM 362 CB LYS A 388 5.809 -9.191 0.662 1.00 0.00 C ATOM 363 CG LYS A 388 5.901 -10.720 0.770 1.00 0.00 C ATOM 364 CD LYS A 388 7.059 -11.231 -0.092 1.00 0.00 C ATOM 365 CE LYS A 388 8.383 -10.700 0.463 1.00 0.00 C ATOM 366 NZ LYS A 388 9.179 -10.322 -0.738 1.00 0.00 N ATOM 0 H LYS A 388 3.558 -10.278 1.730 1.00 0.00 H new ATOM 0 HA LYS A 388 4.270 -7.676 0.350 1.00 0.00 H new ATOM 0 HB2 LYS A 388 6.423 -8.841 -0.167 1.00 0.00 H new ATOM 0 HB3 LYS A 388 6.204 -8.731 1.568 1.00 0.00 H new ATOM 0 HG2 LYS A 388 6.052 -11.012 1.809 1.00 0.00 H new ATOM 0 HG3 LYS A 388 4.965 -11.174 0.444 1.00 0.00 H new ATOM 0 HD2 LYS A 388 7.067 -12.321 -0.100 1.00 0.00 H new ATOM 0 HD3 LYS A 388 6.929 -10.906 -1.124 1.00 0.00 H new ATOM 0 HE2 LYS A 388 8.222 -9.842 1.116 1.00 0.00 H new ATOM 0 HE3 LYS A 388 8.896 -11.459 1.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 10.102 -9.948 -0.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 9.322 -11.160 -1.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 8.669 -9.594 -1.277 1.00 0.00 H new ATOM 380 N ASN A 389 2.579 -8.981 -1.218 1.00 0.00 N ATOM 381 CA ASN A 389 1.985 -9.524 -2.476 1.00 0.00 C ATOM 382 C ASN A 389 1.917 -8.412 -3.530 1.00 0.00 C ATOM 383 O ASN A 389 1.808 -7.252 -3.181 1.00 0.00 O ATOM 384 CB ASN A 389 0.574 -9.991 -2.098 1.00 0.00 C ATOM 385 CG ASN A 389 0.312 -11.381 -2.694 1.00 0.00 C ATOM 386 OD1 ASN A 389 1.196 -12.216 -2.717 1.00 0.00 O ATOM 387 ND2 ASN A 389 -0.869 -11.672 -3.180 1.00 0.00 N ATOM 0 H ASN A 389 1.990 -8.321 -0.709 1.00 0.00 H new ATOM 0 HA ASN A 389 2.575 -10.340 -2.894 1.00 0.00 H new ATOM 0 HB2 ASN A 389 0.470 -10.024 -1.013 1.00 0.00 H new ATOM 0 HB3 ASN A 389 -0.166 -9.281 -2.468 1.00 0.00 H new ATOM 0 HD21 ASN A 389 -1.044 -12.596 -3.576 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -1.613 -10.975 -3.163 1.00 0.00 H new ATOM 394 N PRO A 390 1.978 -8.789 -4.788 1.00 0.00 N ATOM 395 CA PRO A 390 1.916 -7.778 -5.862 1.00 0.00 C ATOM 396 C PRO A 390 0.482 -7.234 -6.028 1.00 0.00 C ATOM 397 O PRO A 390 0.240 -6.075 -5.754 1.00 0.00 O ATOM 398 CB PRO A 390 2.424 -8.524 -7.096 1.00 0.00 C ATOM 399 CG PRO A 390 2.206 -9.982 -6.820 1.00 0.00 C ATOM 400 CD PRO A 390 2.107 -10.158 -5.322 1.00 0.00 C ATOM 0 HA PRO A 390 2.516 -6.891 -5.660 1.00 0.00 H new ATOM 0 HB2 PRO A 390 1.884 -8.212 -7.990 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.479 -8.314 -7.271 1.00 0.00 H new ATOM 0 HG2 PRO A 390 1.295 -10.331 -7.307 1.00 0.00 H new ATOM 0 HG3 PRO A 390 3.029 -10.574 -7.221 1.00 0.00 H new ATOM 0 HD2 PRO A 390 1.247 -10.770 -5.052 1.00 0.00 H new ATOM 0 HD3 PRO A 390 2.991 -10.656 -4.923 1.00 0.00 H new ATOM 408 N VAL A 391 -0.457 -8.036 -6.492 1.00 0.00 N ATOM 409 CA VAL A 391 -1.881 -7.541 -6.694 1.00 0.00 C ATOM 410 C VAL A 391 -2.364 -6.616 -5.546 1.00 0.00 C ATOM 411 O VAL A 391 -3.122 -5.693 -5.771 1.00 0.00 O ATOM 412 CB VAL A 391 -2.747 -8.805 -6.774 1.00 0.00 C ATOM 413 CG1 VAL A 391 -2.836 -9.491 -5.404 1.00 0.00 C ATOM 414 CG2 VAL A 391 -4.151 -8.434 -7.256 1.00 0.00 C ATOM 0 H VAL A 391 -0.306 -9.013 -6.742 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.947 -6.933 -7.596 1.00 0.00 H new ATOM 0 HB VAL A 391 -2.287 -9.498 -7.479 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -3.455 -10.385 -5.484 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -1.836 -9.770 -5.071 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -3.280 -8.806 -4.682 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -4.766 -9.332 -7.313 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -4.601 -7.730 -6.557 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -4.088 -7.975 -8.243 1.00 0.00 H new ATOM 424 N HIS A 392 -1.904 -6.834 -4.332 1.00 0.00 N ATOM 425 CA HIS A 392 -2.313 -5.936 -3.184 1.00 0.00 C ATOM 426 C HIS A 392 -1.704 -4.528 -3.389 1.00 0.00 C ATOM 427 O HIS A 392 -2.351 -3.528 -3.139 1.00 0.00 O ATOM 428 CB HIS A 392 -1.736 -6.616 -1.918 1.00 0.00 C ATOM 429 CG HIS A 392 -1.709 -5.677 -0.737 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.758 -5.588 0.163 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.751 -4.803 -0.285 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.408 -4.693 1.105 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.194 -4.186 0.881 1.00 0.00 N ATOM 0 H HIS A 392 -1.266 -7.590 -4.082 1.00 0.00 H new ATOM 0 HA HIS A 392 -3.393 -5.808 -3.108 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -2.336 -7.492 -1.671 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.726 -6.969 -2.124 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.636 -6.106 0.120 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.201 -4.622 -0.762 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -3.034 -4.418 1.941 1.00 0.00 H new ATOM 441 N PHE A 393 -0.476 -4.447 -3.868 1.00 0.00 N ATOM 442 CA PHE A 393 0.141 -3.093 -4.114 1.00 0.00 C ATOM 443 C PHE A 393 -0.704 -2.322 -5.143 1.00 0.00 C ATOM 444 O PHE A 393 -0.789 -1.108 -5.094 1.00 0.00 O ATOM 445 CB PHE A 393 1.550 -3.344 -4.677 1.00 0.00 C ATOM 446 CG PHE A 393 2.496 -3.680 -3.548 1.00 0.00 C ATOM 447 CD1 PHE A 393 2.649 -2.786 -2.456 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.233 -4.895 -3.579 1.00 0.00 C ATOM 449 CE1 PHE A 393 3.538 -3.106 -1.394 1.00 0.00 C ATOM 450 CE2 PHE A 393 4.121 -5.216 -2.517 1.00 0.00 C ATOM 451 CZ PHE A 393 4.274 -4.322 -1.425 1.00 0.00 C ATOM 0 H PHE A 393 0.117 -5.245 -4.096 1.00 0.00 H new ATOM 0 HA PHE A 393 0.185 -2.504 -3.198 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.524 -4.161 -5.398 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.902 -2.460 -5.209 1.00 0.00 H new ATOM 0 HD1 PHE A 393 2.090 -1.862 -2.432 1.00 0.00 H new ATOM 0 HD2 PHE A 393 3.118 -5.575 -4.410 1.00 0.00 H new ATOM 0 HE1 PHE A 393 3.654 -2.425 -0.564 1.00 0.00 H new ATOM 0 HE2 PHE A 393 4.679 -6.140 -2.541 1.00 0.00 H new ATOM 0 HZ PHE A 393 4.949 -4.565 -0.618 1.00 0.00 H new ATOM 461 N GLN A 394 -1.323 -3.017 -6.078 1.00 0.00 N ATOM 462 CA GLN A 394 -2.154 -2.305 -7.111 1.00 0.00 C ATOM 463 C GLN A 394 -3.495 -1.828 -6.523 1.00 0.00 C ATOM 464 O GLN A 394 -4.068 -0.869 -7.008 1.00 0.00 O ATOM 465 CB GLN A 394 -2.412 -3.307 -8.246 1.00 0.00 C ATOM 466 CG GLN A 394 -1.162 -3.428 -9.117 1.00 0.00 C ATOM 467 CD GLN A 394 -0.319 -4.613 -8.640 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.515 -5.726 -9.086 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.617 -4.429 -7.743 1.00 0.00 N ATOM 0 H GLN A 394 -1.289 -4.032 -6.170 1.00 0.00 H new ATOM 0 HA GLN A 394 -1.626 -1.420 -7.468 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.675 -4.281 -7.832 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.258 -2.978 -8.850 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -1.445 -3.566 -10.160 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -0.579 -2.509 -9.064 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.785 -3.496 -7.366 1.00 0.00 H new ATOM 0 HE22 GLN A 394 1.178 -5.218 -7.422 1.00 0.00 H new ATOM 478 N HIS A 395 -4.016 -2.482 -5.502 1.00 0.00 N ATOM 479 CA HIS A 395 -5.330 -2.032 -4.927 1.00 0.00 C ATOM 480 C HIS A 395 -5.119 -1.066 -3.750 1.00 0.00 C ATOM 481 O HIS A 395 -5.905 -0.159 -3.551 1.00 0.00 O ATOM 482 CB HIS A 395 -6.038 -3.301 -4.441 1.00 0.00 C ATOM 483 CG HIS A 395 -6.262 -4.238 -5.599 1.00 0.00 C ATOM 484 ND1 HIS A 395 -7.029 -5.387 -5.478 1.00 0.00 N ATOM 485 CD2 HIS A 395 -5.826 -4.215 -6.903 1.00 0.00 C ATOM 486 CE1 HIS A 395 -7.030 -6.002 -6.676 1.00 0.00 C ATOM 487 NE2 HIS A 395 -6.313 -5.330 -7.579 1.00 0.00 N ATOM 0 H HIS A 395 -3.595 -3.294 -5.050 1.00 0.00 H new ATOM 0 HA HIS A 395 -5.917 -1.499 -5.675 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -5.438 -3.792 -3.675 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.992 -3.042 -3.981 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.201 -3.448 -7.337 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -7.548 -6.927 -6.881 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -6.156 -5.580 -8.555 1.00 0.00 H new ATOM 496 N PHE A 396 -4.080 -1.250 -2.959 1.00 0.00 N ATOM 497 CA PHE A 396 -3.861 -0.331 -1.798 1.00 0.00 C ATOM 498 C PHE A 396 -2.578 0.492 -1.988 1.00 0.00 C ATOM 499 O PHE A 396 -1.576 -0.014 -2.457 1.00 0.00 O ATOM 500 CB PHE A 396 -3.718 -1.242 -0.575 1.00 0.00 C ATOM 501 CG PHE A 396 -4.965 -2.079 -0.403 1.00 0.00 C ATOM 502 CD1 PHE A 396 -5.112 -3.288 -1.133 1.00 0.00 C ATOM 503 CD2 PHE A 396 -5.984 -1.662 0.495 1.00 0.00 C ATOM 504 CE1 PHE A 396 -6.280 -4.079 -0.969 1.00 0.00 C ATOM 505 CE2 PHE A 396 -7.153 -2.453 0.660 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.299 -3.663 -0.073 1.00 0.00 C ATOM 0 H PHE A 396 -3.385 -1.988 -3.069 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.683 0.376 -1.692 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -2.849 -1.890 -0.694 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -3.548 -0.641 0.318 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -4.336 -3.606 -1.813 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -5.870 -0.744 1.052 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -6.393 -4.997 -1.526 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -7.929 -2.136 1.341 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.186 -4.266 0.052 1.00 0.00 H new ATOM 516 N SER A 397 -2.602 1.757 -1.626 1.00 0.00 N ATOM 517 CA SER A 397 -1.384 2.606 -1.784 1.00 0.00 C ATOM 518 C SER A 397 -0.535 2.577 -0.506 1.00 0.00 C ATOM 519 O SER A 397 -0.980 2.149 0.541 1.00 0.00 O ATOM 520 CB SER A 397 -1.880 4.031 -2.060 1.00 0.00 C ATOM 521 OG SER A 397 -0.850 4.769 -2.701 1.00 0.00 O ATOM 0 H SER A 397 -3.413 2.232 -1.230 1.00 0.00 H new ATOM 0 HA SER A 397 -0.756 2.240 -2.597 1.00 0.00 H new ATOM 0 HB2 SER A 397 -2.770 4.004 -2.689 1.00 0.00 H new ATOM 0 HB3 SER A 397 -2.165 4.517 -1.127 1.00 0.00 H new ATOM 0 HG SER A 397 -1.163 5.074 -3.578 1.00 0.00 H new ATOM 527 N HIS A 398 0.694 3.025 -0.603 1.00 0.00 N ATOM 528 CA HIS A 398 1.595 3.023 0.579 1.00 0.00 C ATOM 529 C HIS A 398 2.384 4.332 0.630 1.00 0.00 C ATOM 530 O HIS A 398 2.547 4.986 -0.382 1.00 0.00 O ATOM 531 CB HIS A 398 2.541 1.837 0.364 1.00 0.00 C ATOM 532 CG HIS A 398 1.769 0.541 0.386 1.00 0.00 C ATOM 533 ND1 HIS A 398 1.390 -0.117 -0.775 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.310 -0.236 1.423 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.734 -1.238 -0.415 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.658 -1.358 0.917 1.00 0.00 N ATOM 0 H HIS A 398 1.109 3.393 -1.459 1.00 0.00 H new ATOM 0 HA HIS A 398 1.047 2.936 1.517 1.00 0.00 H new ATOM 0 HB2 HIS A 398 3.058 1.944 -0.589 1.00 0.00 H new ATOM 0 HB3 HIS A 398 3.305 1.827 1.142 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.436 -0.011 2.472 1.00 0.00 H new ATOM 0 HE1 HIS A 398 0.321 -1.951 -1.113 1.00 0.00 H new ATOM 0 HE2 HIS A 398 0.217 -2.110 1.447 1.00 0.00 H new ATOM 544 N PRO A 399 2.869 4.683 1.803 1.00 0.00 N ATOM 545 CA PRO A 399 3.659 5.931 1.944 1.00 0.00 C ATOM 546 C PRO A 399 4.918 5.790 1.079 1.00 0.00 C ATOM 547 O PRO A 399 5.483 4.715 0.989 1.00 0.00 O ATOM 548 CB PRO A 399 3.970 5.993 3.442 1.00 0.00 C ATOM 549 CG PRO A 399 3.876 4.576 3.891 1.00 0.00 C ATOM 550 CD PRO A 399 2.764 3.968 3.081 1.00 0.00 C ATOM 0 HA PRO A 399 3.157 6.842 1.618 1.00 0.00 H new ATOM 0 HB2 PRO A 399 4.962 6.405 3.626 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.258 6.627 3.971 1.00 0.00 H new ATOM 0 HG2 PRO A 399 4.816 4.049 3.725 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.662 4.516 4.958 1.00 0.00 H new ATOM 0 HD2 PRO A 399 2.895 2.893 2.956 1.00 0.00 H new ATOM 0 HD3 PRO A 399 1.792 4.118 3.551 1.00 0.00 H new ATOM 558 N GLY A 400 5.338 6.837 0.406 1.00 0.00 N ATOM 559 CA GLY A 400 6.522 6.709 -0.487 1.00 0.00 C ATOM 560 C GLY A 400 6.059 6.458 -1.947 1.00 0.00 C ATOM 561 O GLY A 400 6.878 6.383 -2.844 1.00 0.00 O ATOM 0 H GLY A 400 4.913 7.764 0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.125 7.616 -0.438 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.155 5.888 -0.151 1.00 0.00 H new ATOM 565 N ASP A 401 4.756 6.360 -2.212 1.00 0.00 N ATOM 566 CA ASP A 401 4.291 6.153 -3.610 1.00 0.00 C ATOM 567 C ASP A 401 3.589 7.430 -4.080 1.00 0.00 C ATOM 568 O ASP A 401 2.924 8.091 -3.304 1.00 0.00 O ATOM 569 CB ASP A 401 3.310 4.979 -3.559 1.00 0.00 C ATOM 570 CG ASP A 401 3.480 4.119 -4.813 1.00 0.00 C ATOM 571 OD1 ASP A 401 3.560 4.687 -5.891 1.00 0.00 O ATOM 572 OD2 ASP A 401 3.530 2.908 -4.676 1.00 0.00 O ATOM 0 H ASP A 401 4.015 6.416 -1.513 1.00 0.00 H new ATOM 0 HA ASP A 401 5.107 5.939 -4.301 1.00 0.00 H new ATOM 0 HB2 ASP A 401 3.489 4.379 -2.667 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.287 5.349 -3.494 1.00 0.00 H new ATOM 577 N SER A 402 3.755 7.808 -5.327 1.00 0.00 N ATOM 578 CA SER A 402 3.112 9.081 -5.815 1.00 0.00 C ATOM 579 C SER A 402 1.611 9.147 -5.482 1.00 0.00 C ATOM 580 O SER A 402 1.063 10.229 -5.384 1.00 0.00 O ATOM 581 CB SER A 402 3.308 9.118 -7.337 1.00 0.00 C ATOM 582 OG SER A 402 2.806 10.350 -7.841 1.00 0.00 O ATOM 0 H SER A 402 4.300 7.300 -6.024 1.00 0.00 H new ATOM 0 HA SER A 402 3.574 9.935 -5.319 1.00 0.00 H new ATOM 0 HB2 SER A 402 4.365 9.014 -7.583 1.00 0.00 H new ATOM 0 HB3 SER A 402 2.788 8.281 -7.804 1.00 0.00 H new ATOM 0 HG SER A 402 2.930 10.381 -8.813 1.00 0.00 H new ATOM 588 N ASP A 403 0.920 8.030 -5.340 1.00 0.00 N ATOM 589 CA ASP A 403 -0.556 8.113 -5.060 1.00 0.00 C ATOM 590 C ASP A 403 -0.908 7.859 -3.579 1.00 0.00 C ATOM 591 O ASP A 403 -2.073 7.717 -3.263 1.00 0.00 O ATOM 592 CB ASP A 403 -1.204 7.032 -5.943 1.00 0.00 C ATOM 593 CG ASP A 403 -0.831 7.263 -7.414 1.00 0.00 C ATOM 594 OD1 ASP A 403 0.230 6.811 -7.814 1.00 0.00 O ATOM 595 OD2 ASP A 403 -1.611 7.888 -8.113 1.00 0.00 O ATOM 0 H ASP A 403 1.305 7.087 -5.404 1.00 0.00 H new ATOM 0 HA ASP A 403 -0.918 9.118 -5.278 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -0.871 6.044 -5.626 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -2.287 7.056 -5.826 1.00 0.00 H new ATOM 600 N TYR A 404 0.056 7.775 -2.664 1.00 0.00 N ATOM 601 CA TYR A 404 -0.300 7.509 -1.210 1.00 0.00 C ATOM 602 C TYR A 404 -1.451 8.421 -0.749 1.00 0.00 C ATOM 603 O TYR A 404 -1.386 9.628 -0.881 1.00 0.00 O ATOM 604 CB TYR A 404 0.964 7.804 -0.380 1.00 0.00 C ATOM 605 CG TYR A 404 0.720 7.464 1.078 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.165 6.203 1.434 1.00 0.00 C ATOM 607 CD2 TYR A 404 1.055 8.402 2.093 1.00 0.00 C ATOM 608 CE1 TYR A 404 -0.056 5.884 2.803 1.00 0.00 C ATOM 609 CE2 TYR A 404 0.834 8.083 3.460 1.00 0.00 C ATOM 610 CZ TYR A 404 0.280 6.824 3.816 1.00 0.00 C ATOM 611 OH TYR A 404 0.065 6.516 5.147 1.00 0.00 O ATOM 0 H TYR A 404 1.053 7.877 -2.856 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.630 6.478 -1.083 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.803 7.223 -0.762 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.235 8.855 -0.476 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.088 5.488 0.665 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.478 9.359 1.824 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -0.479 4.928 3.073 1.00 0.00 H new ATOM 0 HE2 TYR A 404 1.087 8.798 4.229 1.00 0.00 H new ATOM 0 HH TYR A 404 0.351 7.268 5.707 1.00 0.00 H new