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 123:sc= 0.54 USER MOD Set 1.2: A 385 CYS SG : rot 110:sc= 0.198 USER MOD Set 1.3: A 392 HIS : no HE2:sc= 0.281 K(o=0.23,f=-0.61) USER MOD Set 1.4: A 398 HIS : no HE2:sc= -0.787 K(o=0.23,f=-0.73) 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 165:sc= -0.043 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+ -132:sc= 0 (180deg=-0.157) USER MOD Single : A 389 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 394 GLN : amide:sc= -0.707 K(o=-0.71,f=-2.4!) USER MOD Single : A 395 HIS : no HD1:sc= -0.812 K(o=-0.81,f=-0.27) USER MOD Single : A 397 SER OG : rot 160:sc= -0.324 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 -3.937 5.888 -11.144 1.00 0.00 N ATOM 138 CA VAL A 374 -5.139 6.111 -10.287 1.00 0.00 C ATOM 139 C VAL A 374 -4.703 6.383 -8.837 1.00 0.00 C ATOM 140 O VAL A 374 -3.599 6.050 -8.448 1.00 0.00 O ATOM 141 CB VAL A 374 -5.945 4.810 -10.381 1.00 0.00 C ATOM 142 CG1 VAL A 374 -7.208 4.918 -9.521 1.00 0.00 C ATOM 143 CG2 VAL A 374 -6.348 4.561 -11.838 1.00 0.00 C ATOM 0 HA VAL A 374 -5.728 6.970 -10.608 1.00 0.00 H new ATOM 0 HB VAL A 374 -5.331 3.984 -10.022 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -7.777 3.991 -9.592 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -6.927 5.093 -8.482 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -7.820 5.747 -9.876 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -6.921 3.636 -11.904 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -6.958 5.392 -12.194 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -5.453 4.478 -12.454 1.00 0.00 H new ATOM 153 N LYS A 375 -5.560 6.976 -8.032 1.00 0.00 N ATOM 154 CA LYS A 375 -5.177 7.253 -6.603 1.00 0.00 C ATOM 155 C LYS A 375 -5.557 6.050 -5.724 1.00 0.00 C ATOM 156 O LYS A 375 -6.665 5.963 -5.226 1.00 0.00 O ATOM 157 CB LYS A 375 -5.963 8.503 -6.178 1.00 0.00 C ATOM 158 CG LYS A 375 -5.199 9.758 -6.609 1.00 0.00 C ATOM 159 CD LYS A 375 -6.190 10.894 -6.891 1.00 0.00 C ATOM 160 CE LYS A 375 -5.744 11.675 -8.131 1.00 0.00 C ATOM 161 NZ LYS A 375 -6.647 12.859 -8.187 1.00 0.00 N ATOM 0 H LYS A 375 -6.498 7.277 -8.298 1.00 0.00 H new ATOM 0 HA LYS A 375 -4.104 7.415 -6.496 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -6.954 8.494 -6.632 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -6.107 8.505 -5.098 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -4.501 10.057 -5.827 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -4.608 9.548 -7.501 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -7.189 10.487 -7.046 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -6.247 11.561 -6.031 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -4.700 11.978 -8.052 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -5.832 11.068 -9.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -6.402 13.443 -9.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -7.633 12.540 -8.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -6.536 13.421 -7.319 1.00 0.00 H new ATOM 175 N ARG A 376 -4.643 5.119 -5.535 1.00 0.00 N ATOM 176 CA ARG A 376 -4.965 3.921 -4.691 1.00 0.00 C ATOM 177 C ARG A 376 -5.334 4.355 -3.272 1.00 0.00 C ATOM 178 O ARG A 376 -4.904 5.393 -2.802 1.00 0.00 O ATOM 179 CB ARG A 376 -3.715 3.036 -4.655 1.00 0.00 C ATOM 180 CG ARG A 376 -3.806 1.987 -5.765 1.00 0.00 C ATOM 181 CD ARG A 376 -2.609 1.032 -5.681 1.00 0.00 C ATOM 182 NE ARG A 376 -1.394 1.907 -5.728 1.00 0.00 N ATOM 183 CZ ARG A 376 -1.051 2.554 -6.832 1.00 0.00 C ATOM 184 NH1 ARG A 376 -1.717 2.399 -7.953 1.00 0.00 N ATOM 185 NH2 ARG A 376 -0.015 3.351 -6.817 1.00 0.00 N ATOM 0 H ARG A 376 -3.700 5.138 -5.924 1.00 0.00 H new ATOM 0 HA ARG A 376 -5.813 3.379 -5.109 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -2.820 3.645 -4.787 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -3.629 2.548 -3.684 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -4.736 1.427 -5.672 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -3.824 2.476 -6.739 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -2.637 0.448 -4.761 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -2.614 0.323 -6.509 1.00 0.00 H new ATOM 0 HE ARG A 376 -0.818 2.007 -4.892 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -2.518 1.769 -7.987 1.00 0.00 H new ATOM 0 HH12 ARG A 376 -1.433 2.909 -8.790 1.00 0.00 H new ATOM 0 HH21 ARG A 376 0.523 3.471 -5.959 1.00 0.00 H new ATOM 0 HH22 ARG A 376 0.255 3.852 -7.663 1.00 0.00 H new ATOM 199 N THR A 377 -6.117 3.560 -2.580 1.00 0.00 N ATOM 200 CA THR A 377 -6.496 3.928 -1.183 1.00 0.00 C ATOM 201 C THR A 377 -5.345 3.537 -0.247 1.00 0.00 C ATOM 202 O THR A 377 -4.765 2.481 -0.404 1.00 0.00 O ATOM 203 CB THR A 377 -7.795 3.145 -0.880 1.00 0.00 C ATOM 204 OG1 THR A 377 -8.425 3.693 0.270 1.00 0.00 O ATOM 205 CG2 THR A 377 -7.494 1.658 -0.638 1.00 0.00 C ATOM 0 H THR A 377 -6.506 2.681 -2.921 1.00 0.00 H new ATOM 0 HA THR A 377 -6.670 4.995 -1.046 1.00 0.00 H new ATOM 0 HB THR A 377 -8.457 3.230 -1.742 1.00 0.00 H new ATOM 0 HG1 THR A 377 -9.249 3.197 0.459 1.00 0.00 H new ATOM 0 HG21 THR A 377 -8.423 1.128 -0.427 1.00 0.00 H new ATOM 0 HG22 THR A 377 -7.027 1.232 -1.526 1.00 0.00 H new ATOM 0 HG23 THR A 377 -6.818 1.557 0.211 1.00 0.00 H new ATOM 213 N SER A 378 -5.002 4.365 0.718 1.00 0.00 N ATOM 214 CA SER A 378 -3.864 3.998 1.646 1.00 0.00 C ATOM 215 C SER A 378 -4.116 2.601 2.237 1.00 0.00 C ATOM 216 O SER A 378 -5.252 2.185 2.366 1.00 0.00 O ATOM 217 CB SER A 378 -3.840 5.056 2.761 1.00 0.00 C ATOM 218 OG SER A 378 -5.039 4.966 3.521 1.00 0.00 O ATOM 0 H SER A 378 -5.448 5.263 0.905 1.00 0.00 H new ATOM 0 HA SER A 378 -2.910 3.974 1.120 1.00 0.00 H new ATOM 0 HB2 SER A 378 -2.975 4.902 3.406 1.00 0.00 H new ATOM 0 HB3 SER A 378 -3.743 6.053 2.330 1.00 0.00 H new ATOM 0 HG SER A 378 -5.026 5.638 4.234 1.00 0.00 H new ATOM 224 N CYS A 379 -3.083 1.870 2.585 1.00 0.00 N ATOM 225 CA CYS A 379 -3.305 0.491 3.158 1.00 0.00 C ATOM 226 C CYS A 379 -3.785 0.574 4.621 1.00 0.00 C ATOM 227 O CYS A 379 -3.535 1.550 5.304 1.00 0.00 O ATOM 228 CB CYS A 379 -1.939 -0.212 3.093 1.00 0.00 C ATOM 229 SG CYS A 379 -2.167 -2.003 3.141 1.00 0.00 S ATOM 0 H CYS A 379 -2.108 2.157 2.501 1.00 0.00 H new ATOM 0 HA CYS A 379 -4.071 -0.048 2.601 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.417 0.073 2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.316 0.107 3.929 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.615 -2.539 2.093 1.00 0.00 H new ATOM 234 N MET A 380 -4.454 -0.455 5.115 1.00 0.00 N ATOM 235 CA MET A 380 -4.923 -0.430 6.556 1.00 0.00 C ATOM 236 C MET A 380 -3.725 -0.237 7.512 1.00 0.00 C ATOM 237 O MET A 380 -3.883 0.285 8.600 1.00 0.00 O ATOM 238 CB MET A 380 -5.587 -1.790 6.835 1.00 0.00 C ATOM 239 CG MET A 380 -6.790 -1.975 5.909 1.00 0.00 C ATOM 240 SD MET A 380 -7.957 -3.144 6.654 1.00 0.00 S ATOM 241 CE MET A 380 -7.064 -4.658 6.224 1.00 0.00 C ATOM 0 H MET A 380 -4.693 -1.299 4.594 1.00 0.00 H new ATOM 0 HA MET A 380 -5.618 0.394 6.716 1.00 0.00 H new ATOM 0 HB2 MET A 380 -4.869 -2.595 6.680 1.00 0.00 H new ATOM 0 HB3 MET A 380 -5.905 -1.844 7.876 1.00 0.00 H new ATOM 0 HG2 MET A 380 -7.280 -1.017 5.737 1.00 0.00 H new ATOM 0 HG3 MET A 380 -6.461 -2.344 4.938 1.00 0.00 H new ATOM 0 HE1 MET A 380 -7.615 -5.523 6.594 1.00 0.00 H new ATOM 0 HE2 MET A 380 -6.965 -4.727 5.141 1.00 0.00 H new ATOM 0 HE3 MET A 380 -6.073 -4.638 6.678 1.00 0.00 H new ATOM 251 N TYR A 381 -2.529 -0.635 7.116 1.00 0.00 N ATOM 252 CA TYR A 381 -1.346 -0.440 8.017 1.00 0.00 C ATOM 253 C TYR A 381 -0.682 0.930 7.766 1.00 0.00 C ATOM 254 O TYR A 381 0.042 1.424 8.612 1.00 0.00 O ATOM 255 CB TYR A 381 -0.384 -1.589 7.708 1.00 0.00 C ATOM 256 CG TYR A 381 -0.859 -2.820 8.438 1.00 0.00 C ATOM 257 CD1 TYR A 381 -0.513 -3.012 9.802 1.00 0.00 C ATOM 258 CD2 TYR A 381 -1.661 -3.780 7.765 1.00 0.00 C ATOM 259 CE1 TYR A 381 -0.968 -4.166 10.495 1.00 0.00 C ATOM 260 CE2 TYR A 381 -2.118 -4.932 8.458 1.00 0.00 C ATOM 261 CZ TYR A 381 -1.771 -5.127 9.823 1.00 0.00 C ATOM 262 OH TYR A 381 -2.215 -6.248 10.495 1.00 0.00 O ATOM 0 H TYR A 381 -2.327 -1.080 6.220 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.640 -0.448 9.067 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.349 -1.775 6.635 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.628 -1.330 8.020 1.00 0.00 H new ATOM 0 HD1 TYR A 381 0.096 -2.281 10.313 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -1.923 -3.634 6.727 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -0.704 -4.313 11.532 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -2.730 -5.661 7.948 1.00 0.00 H new ATOM 0 HH TYR A 381 -2.934 -6.673 9.983 1.00 0.00 H new ATOM 272 N GLY A 382 -0.920 1.563 6.627 1.00 0.00 N ATOM 273 CA GLY A 382 -0.302 2.897 6.369 1.00 0.00 C ATOM 274 C GLY A 382 1.224 2.762 6.292 1.00 0.00 C ATOM 275 O GLY A 382 1.774 2.519 5.235 1.00 0.00 O ATOM 0 H GLY A 382 -1.513 1.207 5.877 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.686 3.311 5.437 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.574 3.593 7.163 1.00 0.00 H new ATOM 279 N ALA A 383 1.911 2.916 7.402 1.00 0.00 N ATOM 280 CA ALA A 383 3.402 2.795 7.380 1.00 0.00 C ATOM 281 C ALA A 383 3.889 1.459 7.981 1.00 0.00 C ATOM 282 O ALA A 383 5.080 1.201 7.988 1.00 0.00 O ATOM 283 CB ALA A 383 3.915 3.974 8.214 1.00 0.00 C ATOM 0 H ALA A 383 1.505 3.119 8.315 1.00 0.00 H new ATOM 0 HA ALA A 383 3.776 2.811 6.356 1.00 0.00 H new ATOM 0 HB1 ALA A 383 5.004 3.952 8.244 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.583 4.910 7.764 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.523 3.900 9.228 1.00 0.00 H new ATOM 289 N ASN A 384 3.014 0.610 8.494 1.00 0.00 N ATOM 290 CA ASN A 384 3.499 -0.676 9.086 1.00 0.00 C ATOM 291 C ASN A 384 3.026 -1.905 8.280 1.00 0.00 C ATOM 292 O ASN A 384 3.004 -3.001 8.807 1.00 0.00 O ATOM 293 CB ASN A 384 2.909 -0.702 10.498 1.00 0.00 C ATOM 294 CG ASN A 384 3.817 0.092 11.441 1.00 0.00 C ATOM 295 OD1 ASN A 384 4.640 -0.480 12.127 1.00 0.00 O ATOM 296 ND2 ASN A 384 3.709 1.397 11.508 1.00 0.00 N ATOM 0 H ASN A 384 2.005 0.755 8.525 1.00 0.00 H new ATOM 0 HA ASN A 384 4.588 -0.726 9.081 1.00 0.00 H new ATOM 0 HB2 ASN A 384 1.907 -0.274 10.494 1.00 0.00 H new ATOM 0 HB3 ASN A 384 2.815 -1.731 10.846 1.00 0.00 H new ATOM 0 HD21 ASN A 384 4.315 1.927 12.134 1.00 0.00 H new ATOM 0 HD22 ASN A 384 3.019 1.882 10.934 1.00 0.00 H new ATOM 303 N CYS A 385 2.635 -1.753 7.019 1.00 0.00 N ATOM 304 CA CYS A 385 2.161 -2.958 6.227 1.00 0.00 C ATOM 305 C CYS A 385 3.182 -4.111 6.335 1.00 0.00 C ATOM 306 O CYS A 385 4.377 -3.889 6.301 1.00 0.00 O ATOM 307 CB CYS A 385 2.018 -2.502 4.758 1.00 0.00 C ATOM 308 SG CYS A 385 1.176 -3.784 3.787 1.00 0.00 S ATOM 0 H CYS A 385 2.623 -0.867 6.514 1.00 0.00 H new ATOM 0 HA CYS A 385 1.211 -3.327 6.614 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.454 -1.570 4.711 1.00 0.00 H new ATOM 0 HB3 CYS A 385 3.002 -2.301 4.334 1.00 0.00 H new ATOM 0 HG CYS A 385 -0.011 -3.370 3.458 1.00 0.00 H new ATOM 313 N TYR A 386 2.715 -5.334 6.470 1.00 0.00 N ATOM 314 CA TYR A 386 3.667 -6.488 6.587 1.00 0.00 C ATOM 315 C TYR A 386 3.539 -7.465 5.394 1.00 0.00 C ATOM 316 O TYR A 386 4.530 -8.009 4.940 1.00 0.00 O ATOM 317 CB TYR A 386 3.320 -7.172 7.922 1.00 0.00 C ATOM 318 CG TYR A 386 1.967 -7.843 7.846 1.00 0.00 C ATOM 319 CD1 TYR A 386 1.858 -9.151 7.305 1.00 0.00 C ATOM 320 CD2 TYR A 386 0.808 -7.171 8.321 1.00 0.00 C ATOM 321 CE1 TYR A 386 0.592 -9.789 7.236 1.00 0.00 C ATOM 322 CE2 TYR A 386 -0.460 -7.808 8.251 1.00 0.00 C ATOM 323 CZ TYR A 386 -0.568 -9.118 7.709 1.00 0.00 C ATOM 324 OH TYR A 386 -1.800 -9.738 7.643 1.00 0.00 O ATOM 0 H TYR A 386 1.726 -5.580 6.504 1.00 0.00 H new ATOM 0 HA TYR A 386 4.703 -6.151 6.567 1.00 0.00 H new ATOM 0 HB2 TYR A 386 4.084 -7.910 8.167 1.00 0.00 H new ATOM 0 HB3 TYR A 386 3.321 -6.434 8.725 1.00 0.00 H new ATOM 0 HD1 TYR A 386 2.739 -9.661 6.946 1.00 0.00 H new ATOM 0 HD2 TYR A 386 0.891 -6.177 8.735 1.00 0.00 H new ATOM 0 HE1 TYR A 386 0.510 -10.784 6.824 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -1.342 -7.297 8.609 1.00 0.00 H new ATOM 0 HH TYR A 386 -2.486 -9.142 8.009 1.00 0.00 H new ATOM 334 N ARG A 387 2.346 -7.693 4.875 1.00 0.00 N ATOM 335 CA ARG A 387 2.211 -8.635 3.710 1.00 0.00 C ATOM 336 C ARG A 387 2.701 -7.942 2.428 1.00 0.00 C ATOM 337 O ARG A 387 2.778 -6.728 2.375 1.00 0.00 O ATOM 338 CB ARG A 387 0.714 -9.010 3.605 1.00 0.00 C ATOM 339 CG ARG A 387 -0.140 -7.776 3.263 1.00 0.00 C ATOM 340 CD ARG A 387 -1.502 -8.230 2.710 1.00 0.00 C ATOM 341 NE ARG A 387 -2.544 -7.363 3.373 1.00 0.00 N ATOM 342 CZ ARG A 387 -3.801 -7.771 3.492 1.00 0.00 C ATOM 343 NH1 ARG A 387 -4.197 -8.932 3.021 1.00 0.00 N ATOM 344 NH2 ARG A 387 -4.677 -6.997 4.081 1.00 0.00 N ATOM 0 H ARG A 387 1.475 -7.274 5.203 1.00 0.00 H new ATOM 0 HA ARG A 387 2.813 -9.533 3.847 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.579 -9.774 2.839 1.00 0.00 H new ATOM 0 HB3 ARG A 387 0.376 -9.441 4.548 1.00 0.00 H new ATOM 0 HG2 ARG A 387 -0.283 -7.162 4.152 1.00 0.00 H new ATOM 0 HG3 ARG A 387 0.375 -7.157 2.528 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -1.537 -8.119 1.626 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -1.678 -9.283 2.928 1.00 0.00 H new ATOM 0 HE ARG A 387 -2.278 -6.448 3.736 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -3.532 -9.545 2.550 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -5.170 -9.220 3.127 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -4.391 -6.088 4.444 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -5.645 -7.303 4.177 1.00 0.00 H new ATOM 358 N LYS A 388 3.033 -8.692 1.397 1.00 0.00 N ATOM 359 CA LYS A 388 3.515 -8.047 0.137 1.00 0.00 C ATOM 360 C LYS A 388 3.234 -8.939 -1.085 1.00 0.00 C ATOM 361 O LYS A 388 3.914 -9.921 -1.316 1.00 0.00 O ATOM 362 CB LYS A 388 5.022 -7.852 0.336 1.00 0.00 C ATOM 363 CG LYS A 388 5.706 -9.204 0.591 1.00 0.00 C ATOM 364 CD LYS A 388 6.512 -9.145 1.891 1.00 0.00 C ATOM 365 CE LYS A 388 7.212 -10.487 2.118 1.00 0.00 C ATOM 366 NZ LYS A 388 8.417 -10.448 1.243 1.00 0.00 N ATOM 0 H LYS A 388 2.990 -9.711 1.377 1.00 0.00 H new ATOM 0 HA LYS A 388 3.004 -7.103 -0.053 1.00 0.00 H new ATOM 0 HB2 LYS A 388 5.454 -7.379 -0.546 1.00 0.00 H new ATOM 0 HB3 LYS A 388 5.201 -7.182 1.177 1.00 0.00 H new ATOM 0 HG2 LYS A 388 4.957 -9.994 0.653 1.00 0.00 H new ATOM 0 HG3 LYS A 388 6.363 -9.452 -0.243 1.00 0.00 H new ATOM 0 HD2 LYS A 388 7.248 -8.343 1.839 1.00 0.00 H new ATOM 0 HD3 LYS A 388 5.854 -8.920 2.730 1.00 0.00 H new ATOM 0 HE2 LYS A 388 7.489 -10.616 3.164 1.00 0.00 H new ATOM 0 HE3 LYS A 388 6.561 -11.321 1.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 8.480 -11.332 0.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 8.345 -9.643 0.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 9.269 -10.341 1.830 1.00 0.00 H new ATOM 380 N ASN A 389 2.236 -8.601 -1.875 1.00 0.00 N ATOM 381 CA ASN A 389 1.920 -9.425 -3.079 1.00 0.00 C ATOM 382 C ASN A 389 2.076 -8.574 -4.347 1.00 0.00 C ATOM 383 O ASN A 389 2.144 -7.363 -4.265 1.00 0.00 O ATOM 384 CB ASN A 389 0.458 -9.839 -2.901 1.00 0.00 C ATOM 385 CG ASN A 389 0.384 -11.261 -2.334 1.00 0.00 C ATOM 386 OD1 ASN A 389 1.023 -11.565 -1.346 1.00 0.00 O ATOM 387 ND2 ASN A 389 -0.376 -12.157 -2.919 1.00 0.00 N ATOM 0 H ASN A 389 1.632 -7.791 -1.734 1.00 0.00 H new ATOM 0 HA ASN A 389 2.581 -10.286 -3.179 1.00 0.00 H new ATOM 0 HB2 ASN A 389 -0.047 -9.144 -2.230 1.00 0.00 H new ATOM 0 HB3 ASN A 389 -0.061 -9.792 -3.858 1.00 0.00 H new ATOM 0 HD21 ASN A 389 -0.429 -13.104 -2.544 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -0.914 -11.906 -3.748 1.00 0.00 H new ATOM 394 N PRO A 390 2.112 -9.222 -5.490 1.00 0.00 N ATOM 395 CA PRO A 390 2.242 -8.475 -6.765 1.00 0.00 C ATOM 396 C PRO A 390 0.926 -7.731 -7.090 1.00 0.00 C ATOM 397 O PRO A 390 0.940 -6.735 -7.774 1.00 0.00 O ATOM 398 CB PRO A 390 2.528 -9.563 -7.797 1.00 0.00 C ATOM 399 CG PRO A 390 1.952 -10.812 -7.214 1.00 0.00 C ATOM 400 CD PRO A 390 2.029 -10.676 -5.714 1.00 0.00 C ATOM 0 HA PRO A 390 3.021 -7.713 -6.737 1.00 0.00 H new ATOM 0 HB2 PRO A 390 2.068 -9.327 -8.757 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.598 -9.667 -7.974 1.00 0.00 H new ATOM 0 HG2 PRO A 390 0.920 -10.947 -7.536 1.00 0.00 H new ATOM 0 HG3 PRO A 390 2.508 -11.687 -7.551 1.00 0.00 H new ATOM 0 HD2 PRO A 390 1.152 -11.105 -5.229 1.00 0.00 H new ATOM 0 HD3 PRO A 390 2.900 -11.192 -5.311 1.00 0.00 H new ATOM 408 N VAL A 391 -0.208 -8.208 -6.607 1.00 0.00 N ATOM 409 CA VAL A 391 -1.518 -7.519 -6.881 1.00 0.00 C ATOM 410 C VAL A 391 -1.949 -6.613 -5.697 1.00 0.00 C ATOM 411 O VAL A 391 -2.760 -5.725 -5.873 1.00 0.00 O ATOM 412 CB VAL A 391 -2.537 -8.645 -7.086 1.00 0.00 C ATOM 413 CG1 VAL A 391 -3.912 -8.060 -7.414 1.00 0.00 C ATOM 414 CG2 VAL A 391 -2.089 -9.550 -8.237 1.00 0.00 C ATOM 0 H VAL A 391 -0.280 -9.048 -6.033 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.440 -6.866 -7.751 1.00 0.00 H new ATOM 0 HB VAL A 391 -2.602 -9.226 -6.166 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -4.627 -8.870 -7.557 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -4.243 -7.425 -6.592 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -3.847 -7.468 -8.327 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -2.818 -10.348 -8.377 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -2.013 -8.963 -9.153 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -1.117 -9.984 -8.002 1.00 0.00 H new ATOM 424 N HIS A 392 -1.440 -6.834 -4.496 1.00 0.00 N ATOM 425 CA HIS A 392 -1.861 -5.980 -3.321 1.00 0.00 C ATOM 426 C HIS A 392 -1.385 -4.532 -3.525 1.00 0.00 C ATOM 427 O HIS A 392 -2.100 -3.598 -3.212 1.00 0.00 O ATOM 428 CB HIS A 392 -1.195 -6.628 -2.084 1.00 0.00 C ATOM 429 CG HIS A 392 -1.331 -5.758 -0.867 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.381 -5.891 0.024 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.529 -4.768 -0.363 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.184 -5.005 1.017 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.067 -4.294 0.831 1.00 0.00 N ATOM 0 H HIS A 392 -0.758 -7.561 -4.280 1.00 0.00 H new ATOM 0 HA HIS A 392 -2.944 -5.935 -3.204 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -1.651 -7.599 -1.891 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.139 -6.806 -2.289 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.162 -6.542 -0.057 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.381 -4.410 -0.821 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -2.847 -4.883 1.861 1.00 0.00 H new ATOM 441 N PHE A 393 -0.203 -4.334 -4.072 1.00 0.00 N ATOM 442 CA PHE A 393 0.278 -2.927 -4.318 1.00 0.00 C ATOM 443 C PHE A 393 -0.718 -2.191 -5.234 1.00 0.00 C ATOM 444 O PHE A 393 -0.816 -0.979 -5.191 1.00 0.00 O ATOM 445 CB PHE A 393 1.650 -3.040 -5.004 1.00 0.00 C ATOM 446 CG PHE A 393 2.720 -3.228 -3.955 1.00 0.00 C ATOM 447 CD1 PHE A 393 3.072 -2.148 -3.102 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.373 -4.483 -3.818 1.00 0.00 C ATOM 449 CE1 PHE A 393 4.076 -2.322 -2.112 1.00 0.00 C ATOM 450 CE2 PHE A 393 4.377 -4.658 -2.828 1.00 0.00 C ATOM 451 CZ PHE A 393 4.729 -3.577 -1.975 1.00 0.00 C ATOM 0 H PHE A 393 0.441 -5.072 -4.355 1.00 0.00 H new ATOM 0 HA PHE A 393 0.356 -2.366 -3.387 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.654 -3.880 -5.698 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.852 -2.143 -5.589 1.00 0.00 H new ATOM 0 HD1 PHE A 393 2.576 -1.194 -3.206 1.00 0.00 H new ATOM 0 HD2 PHE A 393 3.106 -5.304 -4.467 1.00 0.00 H new ATOM 0 HE1 PHE A 393 4.343 -1.501 -1.464 1.00 0.00 H new ATOM 0 HE2 PHE A 393 4.872 -5.612 -2.724 1.00 0.00 H new ATOM 0 HZ PHE A 393 5.493 -3.709 -1.223 1.00 0.00 H new ATOM 461 N GLN A 394 -1.457 -2.909 -6.065 1.00 0.00 N ATOM 462 CA GLN A 394 -2.439 -2.212 -6.971 1.00 0.00 C ATOM 463 C GLN A 394 -3.737 -1.872 -6.216 1.00 0.00 C ATOM 464 O GLN A 394 -4.414 -0.920 -6.556 1.00 0.00 O ATOM 465 CB GLN A 394 -2.749 -3.178 -8.125 1.00 0.00 C ATOM 466 CG GLN A 394 -1.580 -3.201 -9.112 1.00 0.00 C ATOM 467 CD GLN A 394 -0.695 -4.414 -8.818 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.893 -5.469 -9.386 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.288 -4.315 -7.960 1.00 0.00 N ATOM 0 H GLN A 394 -1.423 -3.925 -6.153 1.00 0.00 H new ATOM 0 HA GLN A 394 -2.016 -1.276 -7.337 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.927 -4.180 -7.734 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.661 -2.868 -8.635 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -1.953 -3.248 -10.135 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -0.999 -2.283 -9.027 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.459 -3.431 -7.480 1.00 0.00 H new ATOM 0 HE22 GLN A 394 0.883 -5.121 -7.771 1.00 0.00 H new ATOM 478 N HIS A 395 -4.113 -2.648 -5.217 1.00 0.00 N ATOM 479 CA HIS A 395 -5.395 -2.345 -4.487 1.00 0.00 C ATOM 480 C HIS A 395 -5.170 -1.349 -3.338 1.00 0.00 C ATOM 481 O HIS A 395 -6.026 -0.529 -3.060 1.00 0.00 O ATOM 482 CB HIS A 395 -5.886 -3.681 -3.926 1.00 0.00 C ATOM 483 CG HIS A 395 -6.279 -4.595 -5.054 1.00 0.00 C ATOM 484 ND1 HIS A 395 -7.226 -5.594 -4.894 1.00 0.00 N ATOM 485 CD2 HIS A 395 -5.862 -4.681 -6.361 1.00 0.00 C ATOM 486 CE1 HIS A 395 -7.347 -6.233 -6.071 1.00 0.00 C ATOM 487 NE2 HIS A 395 -6.538 -5.717 -7.000 1.00 0.00 N ATOM 0 H HIS A 395 -3.599 -3.462 -4.881 1.00 0.00 H new ATOM 0 HA HIS A 395 -6.120 -1.888 -5.161 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -5.102 -4.144 -3.327 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.737 -3.517 -3.265 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.123 -4.042 -6.822 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -8.017 -7.062 -6.244 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -6.437 -6.017 -7.970 1.00 0.00 H new ATOM 496 N PHE A 396 -4.046 -1.411 -2.656 1.00 0.00 N ATOM 497 CA PHE A 396 -3.811 -0.462 -1.522 1.00 0.00 C ATOM 498 C PHE A 396 -2.533 0.351 -1.756 1.00 0.00 C ATOM 499 O PHE A 396 -1.525 -0.184 -2.181 1.00 0.00 O ATOM 500 CB PHE A 396 -3.645 -1.347 -0.283 1.00 0.00 C ATOM 501 CG PHE A 396 -4.889 -2.177 -0.070 1.00 0.00 C ATOM 502 CD1 PHE A 396 -5.091 -3.360 -0.830 1.00 0.00 C ATOM 503 CD2 PHE A 396 -5.855 -1.777 0.892 1.00 0.00 C ATOM 504 CE1 PHE A 396 -6.259 -4.144 -0.628 1.00 0.00 C ATOM 505 CE2 PHE A 396 -7.023 -2.560 1.094 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.225 -3.743 0.333 1.00 0.00 C ATOM 0 H PHE A 396 -3.290 -2.072 -2.835 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.631 0.249 -1.416 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -2.780 -1.999 -0.405 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -3.457 -0.728 0.594 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -4.357 -3.664 -1.562 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -5.701 -0.878 1.470 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -6.412 -5.044 -1.205 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -7.757 -2.256 1.826 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.114 -4.338 0.485 1.00 0.00 H new ATOM 516 N SER A 397 -2.561 1.639 -1.478 1.00 0.00 N ATOM 517 CA SER A 397 -1.338 2.470 -1.682 1.00 0.00 C ATOM 518 C SER A 397 -0.482 2.465 -0.412 1.00 0.00 C ATOM 519 O SER A 397 -0.906 1.997 0.629 1.00 0.00 O ATOM 520 CB SER A 397 -1.817 3.892 -2.017 1.00 0.00 C ATOM 521 OG SER A 397 -1.176 4.335 -3.208 1.00 0.00 O ATOM 0 H SER A 397 -3.374 2.141 -1.122 1.00 0.00 H new ATOM 0 HA SER A 397 -0.721 2.076 -2.489 1.00 0.00 H new ATOM 0 HB2 SER A 397 -2.899 3.903 -2.147 1.00 0.00 H new ATOM 0 HB3 SER A 397 -1.588 4.569 -1.194 1.00 0.00 H new ATOM 0 HG SER A 397 -1.689 5.072 -3.601 1.00 0.00 H new ATOM 527 N HIS A 398 0.725 2.966 -0.499 1.00 0.00 N ATOM 528 CA HIS A 398 1.619 2.975 0.691 1.00 0.00 C ATOM 529 C HIS A 398 2.466 4.244 0.697 1.00 0.00 C ATOM 530 O HIS A 398 2.677 4.836 -0.342 1.00 0.00 O ATOM 531 CB HIS A 398 2.521 1.746 0.529 1.00 0.00 C ATOM 532 CG HIS A 398 1.701 0.484 0.522 1.00 0.00 C ATOM 533 ND1 HIS A 398 1.310 -0.141 -0.654 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.219 -0.299 1.541 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.626 -1.252 -0.316 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.543 -1.394 1.013 1.00 0.00 N ATOM 0 H HIS A 398 1.127 3.369 -1.345 1.00 0.00 H new ATOM 0 HA HIS A 398 1.057 2.950 1.624 1.00 0.00 H new ATOM 0 HB2 HIS A 398 3.087 1.823 -0.399 1.00 0.00 H new ATOM 0 HB3 HIS A 398 3.246 1.711 1.342 1.00 0.00 H new ATOM 0 HD1 HIS A 398 1.505 0.182 -1.602 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.346 -0.096 2.594 1.00 0.00 H new ATOM 0 HE1 HIS A 398 0.198 -1.942 -1.028 1.00 0.00 H new ATOM 544 N PRO A 399 2.956 4.625 1.859 1.00 0.00 N ATOM 545 CA PRO A 399 3.808 5.835 1.942 1.00 0.00 C ATOM 546 C PRO A 399 5.049 5.613 1.065 1.00 0.00 C ATOM 547 O PRO A 399 5.584 4.520 1.020 1.00 0.00 O ATOM 548 CB PRO A 399 4.141 5.940 3.435 1.00 0.00 C ATOM 549 CG PRO A 399 3.962 4.550 3.949 1.00 0.00 C ATOM 550 CD PRO A 399 2.804 3.983 3.173 1.00 0.00 C ATOM 0 HA PRO A 399 3.344 6.754 1.585 1.00 0.00 H new ATOM 0 HB2 PRO A 399 5.160 6.294 3.592 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.478 6.641 3.943 1.00 0.00 H new ATOM 0 HG2 PRO A 399 4.864 3.956 3.799 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.755 4.550 5.019 1.00 0.00 H new ATOM 0 HD2 PRO A 399 2.856 2.897 3.102 1.00 0.00 H new ATOM 0 HD3 PRO A 399 1.848 4.227 3.635 1.00 0.00 H new ATOM 558 N GLY A 400 5.478 6.609 0.324 1.00 0.00 N ATOM 559 CA GLY A 400 6.643 6.404 -0.586 1.00 0.00 C ATOM 560 C GLY A 400 6.155 6.212 -2.044 1.00 0.00 C ATOM 561 O GLY A 400 6.963 6.081 -2.945 1.00 0.00 O ATOM 0 H GLY A 400 5.074 7.545 0.312 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.314 7.261 -0.529 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.213 5.531 -0.268 1.00 0.00 H new ATOM 565 N ASP A 401 4.850 6.214 -2.301 1.00 0.00 N ATOM 566 CA ASP A 401 4.360 6.057 -3.697 1.00 0.00 C ATOM 567 C ASP A 401 3.714 7.374 -4.136 1.00 0.00 C ATOM 568 O ASP A 401 3.194 8.106 -3.313 1.00 0.00 O ATOM 569 CB ASP A 401 3.321 4.933 -3.642 1.00 0.00 C ATOM 570 CG ASP A 401 4.031 3.582 -3.717 1.00 0.00 C ATOM 571 OD1 ASP A 401 4.353 3.162 -4.816 1.00 0.00 O ATOM 572 OD2 ASP A 401 4.243 2.988 -2.672 1.00 0.00 O ATOM 0 H ASP A 401 4.120 6.318 -1.596 1.00 0.00 H new ATOM 0 HA ASP A 401 5.154 5.818 -4.405 1.00 0.00 H new ATOM 0 HB2 ASP A 401 2.743 5.002 -2.720 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.617 5.033 -4.468 1.00 0.00 H new ATOM 577 N SER A 402 3.744 7.698 -5.409 1.00 0.00 N ATOM 578 CA SER A 402 3.122 8.998 -5.844 1.00 0.00 C ATOM 579 C SER A 402 1.616 9.032 -5.522 1.00 0.00 C ATOM 580 O SER A 402 1.043 10.102 -5.418 1.00 0.00 O ATOM 581 CB SER A 402 3.343 9.120 -7.359 1.00 0.00 C ATOM 582 OG SER A 402 2.777 10.343 -7.815 1.00 0.00 O ATOM 0 H SER A 402 4.161 7.136 -6.152 1.00 0.00 H new ATOM 0 HA SER A 402 3.581 9.830 -5.311 1.00 0.00 H new ATOM 0 HB2 SER A 402 4.408 9.091 -7.587 1.00 0.00 H new ATOM 0 HB3 SER A 402 2.883 8.277 -7.875 1.00 0.00 H new ATOM 0 HG SER A 402 2.916 10.428 -8.781 1.00 0.00 H new ATOM 588 N ASP A 403 0.949 7.895 -5.384 1.00 0.00 N ATOM 589 CA ASP A 403 -0.528 7.937 -5.096 1.00 0.00 C ATOM 590 C ASP A 403 -0.853 7.733 -3.602 1.00 0.00 C ATOM 591 O ASP A 403 -2.015 7.668 -3.246 1.00 0.00 O ATOM 592 CB ASP A 403 -1.142 6.796 -5.919 1.00 0.00 C ATOM 593 CG ASP A 403 -0.930 7.068 -7.407 1.00 0.00 C ATOM 594 OD1 ASP A 403 -1.711 7.814 -7.972 1.00 0.00 O ATOM 595 OD2 ASP A 403 0.013 6.523 -7.959 1.00 0.00 O ATOM 0 H ASP A 403 1.356 6.963 -5.457 1.00 0.00 H new ATOM 0 HA ASP A 403 -0.929 8.916 -5.357 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -0.683 5.847 -5.643 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -2.207 6.710 -5.703 1.00 0.00 H new ATOM 600 N TYR A 404 0.129 7.637 -2.713 1.00 0.00 N ATOM 601 CA TYR A 404 -0.212 7.446 -1.254 1.00 0.00 C ATOM 602 C TYR A 404 -1.158 8.564 -0.800 1.00 0.00 C ATOM 603 O TYR A 404 -1.014 9.703 -1.205 1.00 0.00 O ATOM 604 CB TYR A 404 1.103 7.523 -0.458 1.00 0.00 C ATOM 605 CG TYR A 404 0.825 7.209 0.997 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.146 6.010 1.349 1.00 0.00 C ATOM 607 CD2 TYR A 404 1.241 8.112 2.014 1.00 0.00 C ATOM 608 CE1 TYR A 404 -0.115 5.714 2.715 1.00 0.00 C ATOM 609 CE2 TYR A 404 0.979 7.816 3.380 1.00 0.00 C ATOM 610 CZ TYR A 404 0.301 6.617 3.730 1.00 0.00 C ATOM 611 OH TYR A 404 0.048 6.329 5.057 1.00 0.00 O ATOM 0 H TYR A 404 1.125 7.682 -2.930 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.703 6.486 -1.092 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.828 6.817 -0.862 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.540 8.517 -0.551 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.172 5.324 0.578 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.756 9.023 1.749 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -0.630 4.803 2.981 1.00 0.00 H new ATOM 0 HE2 TYR A 404 1.295 8.502 4.152 1.00 0.00 H new ATOM 0 HH TYR A 404 0.399 7.050 5.621 1.00 0.00 H new