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 127:sc= 0.528 USER MOD Set 1.2: A 385 CYS SG : rot 110:sc= 0.213 USER MOD Set 1.3: A 392 HIS : no HE2:sc= 0.294 K(o=0.66,f=-0.04) USER MOD Set 1.4: A 398 HIS : no HE2:sc= -0.377 K(o=0.66,f=0.03) USER MOD Set 2.1: A 381 TYR OH : rot -99:sc= 0.763 USER MOD Set 2.2: A 386 TYR OH : rot 165:sc= 0 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 106:sc= 0.0161 USER MOD Single : A 380 MET CE :methyl -160:sc= -0.0597 (180deg=-0.872) USER MOD Single : A 384 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 388 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 389 ASN : amide:sc= -0.0473 K(o=-0.047,f=-0.99) USER MOD Single : A 394 GLN : amide:sc= -0.78 K(o=-0.78,f=-2.6!) USER MOD Single : A 395 HIS : no HD1:sc= -1.1 K(o=-1.1,f=-1.6) USER MOD Single : A 397 SER OG : rot 169:sc= -3.46! 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 -3.896 5.766 -10.644 1.00 0.00 N ATOM 138 CA VAL A 374 -5.014 6.460 -9.952 1.00 0.00 C ATOM 139 C VAL A 374 -4.700 6.616 -8.454 1.00 0.00 C ATOM 140 O VAL A 374 -3.877 5.899 -7.916 1.00 0.00 O ATOM 141 CB VAL A 374 -6.226 5.547 -10.166 1.00 0.00 C ATOM 142 CG1 VAL A 374 -5.977 4.174 -9.531 1.00 0.00 C ATOM 143 CG2 VAL A 374 -7.465 6.186 -9.533 1.00 0.00 C ATOM 0 HA VAL A 374 -5.187 7.465 -10.337 1.00 0.00 H new ATOM 0 HB VAL A 374 -6.385 5.417 -11.236 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -6.846 3.536 -9.691 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -5.101 3.715 -9.989 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -5.807 4.293 -8.461 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -8.327 5.537 -9.685 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -7.298 6.323 -8.465 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -7.653 7.154 -9.998 1.00 0.00 H new ATOM 153 N LYS A 375 -5.351 7.537 -7.778 1.00 0.00 N ATOM 154 CA LYS A 375 -5.075 7.709 -6.306 1.00 0.00 C ATOM 155 C LYS A 375 -5.592 6.480 -5.541 1.00 0.00 C ATOM 156 O LYS A 375 -6.681 6.495 -4.997 1.00 0.00 O ATOM 157 CB LYS A 375 -5.820 8.975 -5.854 1.00 0.00 C ATOM 158 CG LYS A 375 -5.146 9.547 -4.604 1.00 0.00 C ATOM 159 CD LYS A 375 -3.827 10.221 -4.991 1.00 0.00 C ATOM 160 CE LYS A 375 -3.004 10.496 -3.730 1.00 0.00 C ATOM 161 NZ LYS A 375 -2.404 11.841 -3.952 1.00 0.00 N ATOM 0 H LYS A 375 -6.050 8.168 -8.170 1.00 0.00 H new ATOM 0 HA LYS A 375 -4.007 7.805 -6.110 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -5.817 9.716 -6.653 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -6.863 8.740 -5.642 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -5.806 10.268 -4.121 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -4.961 8.751 -3.883 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -3.266 9.581 -5.672 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -4.024 11.154 -5.520 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -3.631 10.485 -2.838 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -2.234 9.738 -3.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -1.823 12.102 -3.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -1.808 11.819 -4.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -3.161 12.543 -4.078 1.00 0.00 H new ATOM 175 N ARG A 376 -4.811 5.416 -5.492 1.00 0.00 N ATOM 176 CA ARG A 376 -5.279 4.201 -4.752 1.00 0.00 C ATOM 177 C ARG A 376 -5.479 4.552 -3.279 1.00 0.00 C ATOM 178 O ARG A 376 -4.846 5.455 -2.761 1.00 0.00 O ATOM 179 CB ARG A 376 -4.228 3.090 -4.929 1.00 0.00 C ATOM 180 CG ARG A 376 -4.803 1.972 -5.812 1.00 0.00 C ATOM 181 CD ARG A 376 -6.026 1.339 -5.129 1.00 0.00 C ATOM 182 NE ARG A 376 -6.590 0.383 -6.131 1.00 0.00 N ATOM 183 CZ ARG A 376 -7.278 0.808 -7.178 1.00 0.00 C ATOM 184 NH1 ARG A 376 -7.489 2.088 -7.384 1.00 0.00 N ATOM 185 NH2 ARG A 376 -7.763 -0.059 -8.028 1.00 0.00 N ATOM 0 H ARG A 376 -3.890 5.341 -5.924 1.00 0.00 H new ATOM 0 HA ARG A 376 -6.233 3.848 -5.144 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -3.326 3.498 -5.384 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -3.941 2.688 -3.957 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -5.087 2.375 -6.784 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -4.043 1.212 -5.992 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -5.741 0.824 -4.212 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -6.759 2.098 -4.854 1.00 0.00 H new ATOM 0 HE ARG A 376 -6.441 -0.618 -6.005 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -7.119 2.778 -6.730 1.00 0.00 H new ATOM 0 HH12 ARG A 376 -8.022 2.392 -8.198 1.00 0.00 H new ATOM 0 HH21 ARG A 376 -7.610 -1.057 -7.882 1.00 0.00 H new ATOM 0 HH22 ARG A 376 -8.294 0.262 -8.837 1.00 0.00 H new ATOM 199 N THR A 377 -6.367 3.859 -2.605 1.00 0.00 N ATOM 200 CA THR A 377 -6.616 4.175 -1.170 1.00 0.00 C ATOM 201 C THR A 377 -5.417 3.715 -0.345 1.00 0.00 C ATOM 202 O THR A 377 -4.849 2.678 -0.617 1.00 0.00 O ATOM 203 CB THR A 377 -7.917 3.435 -0.784 1.00 0.00 C ATOM 204 OG1 THR A 377 -8.411 3.952 0.444 1.00 0.00 O ATOM 205 CG2 THR A 377 -7.671 1.925 -0.641 1.00 0.00 C ATOM 0 H THR A 377 -6.924 3.095 -2.987 1.00 0.00 H new ATOM 0 HA THR A 377 -6.735 5.242 -0.984 1.00 0.00 H new ATOM 0 HB THR A 377 -8.649 3.592 -1.576 1.00 0.00 H new ATOM 0 HG1 THR A 377 -9.237 3.484 0.687 1.00 0.00 H new ATOM 0 HG21 THR A 377 -8.603 1.429 -0.369 1.00 0.00 H new ATOM 0 HG22 THR A 377 -7.309 1.524 -1.588 1.00 0.00 H new ATOM 0 HG23 THR A 377 -6.926 1.750 0.135 1.00 0.00 H new ATOM 213 N SER A 378 -5.024 4.467 0.656 1.00 0.00 N ATOM 214 CA SER A 378 -3.842 4.034 1.481 1.00 0.00 C ATOM 215 C SER A 378 -4.091 2.615 2.012 1.00 0.00 C ATOM 216 O SER A 378 -5.221 2.162 2.042 1.00 0.00 O ATOM 217 CB SER A 378 -3.720 5.035 2.640 1.00 0.00 C ATOM 218 OG SER A 378 -3.172 4.379 3.775 1.00 0.00 O ATOM 0 H SER A 378 -5.458 5.346 0.937 1.00 0.00 H new ATOM 0 HA SER A 378 -2.922 4.018 0.896 1.00 0.00 H new ATOM 0 HB2 SER A 378 -3.085 5.871 2.348 1.00 0.00 H new ATOM 0 HB3 SER A 378 -4.699 5.448 2.883 1.00 0.00 H new ATOM 0 HG SER A 378 -2.242 4.661 3.898 1.00 0.00 H new ATOM 224 N CYS A 379 -3.069 1.904 2.426 1.00 0.00 N ATOM 225 CA CYS A 379 -3.295 0.507 2.952 1.00 0.00 C ATOM 226 C CYS A 379 -3.760 0.545 4.420 1.00 0.00 C ATOM 227 O CYS A 379 -3.491 1.490 5.135 1.00 0.00 O ATOM 228 CB CYS A 379 -1.935 -0.201 2.838 1.00 0.00 C ATOM 229 SG CYS A 379 -2.125 -1.971 3.144 1.00 0.00 S ATOM 0 H CYS A 379 -2.099 2.219 2.426 1.00 0.00 H new ATOM 0 HA CYS A 379 -4.071 -0.012 2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.515 -0.039 1.845 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.233 0.226 3.555 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.607 -2.640 2.157 1.00 0.00 H new ATOM 234 N MET A 380 -4.449 -0.488 4.878 1.00 0.00 N ATOM 235 CA MET A 380 -4.918 -0.506 6.318 1.00 0.00 C ATOM 236 C MET A 380 -3.729 -0.327 7.288 1.00 0.00 C ATOM 237 O MET A 380 -3.896 0.184 8.380 1.00 0.00 O ATOM 238 CB MET A 380 -5.569 -1.879 6.548 1.00 0.00 C ATOM 239 CG MET A 380 -6.808 -2.016 5.660 1.00 0.00 C ATOM 240 SD MET A 380 -7.887 -3.310 6.324 1.00 0.00 S ATOM 241 CE MET A 380 -6.684 -4.659 6.264 1.00 0.00 C ATOM 0 H MET A 380 -4.704 -1.308 4.328 1.00 0.00 H new ATOM 0 HA MET A 380 -5.617 0.310 6.503 1.00 0.00 H new ATOM 0 HB2 MET A 380 -4.857 -2.673 6.321 1.00 0.00 H new ATOM 0 HB3 MET A 380 -5.847 -1.990 7.596 1.00 0.00 H new ATOM 0 HG2 MET A 380 -7.344 -1.068 5.616 1.00 0.00 H new ATOM 0 HG3 MET A 380 -6.512 -2.262 4.640 1.00 0.00 H new ATOM 0 HE1 MET A 380 -7.208 -5.615 6.287 1.00 0.00 H new ATOM 0 HE2 MET A 380 -6.101 -4.586 5.346 1.00 0.00 H new ATOM 0 HE3 MET A 380 -6.017 -4.590 7.123 1.00 0.00 H new ATOM 251 N TYR A 381 -2.532 -0.727 6.899 1.00 0.00 N ATOM 252 CA TYR A 381 -1.354 -0.547 7.814 1.00 0.00 C ATOM 253 C TYR A 381 -0.762 0.869 7.669 1.00 0.00 C ATOM 254 O TYR A 381 -0.093 1.347 8.567 1.00 0.00 O ATOM 255 CB TYR A 381 -0.331 -1.610 7.407 1.00 0.00 C ATOM 256 CG TYR A 381 -0.936 -2.974 7.621 1.00 0.00 C ATOM 257 CD1 TYR A 381 -1.070 -3.489 8.938 1.00 0.00 C ATOM 258 CD2 TYR A 381 -1.385 -3.737 6.509 1.00 0.00 C ATOM 259 CE1 TYR A 381 -1.651 -4.769 9.144 1.00 0.00 C ATOM 260 CE2 TYR A 381 -1.968 -5.016 6.715 1.00 0.00 C ATOM 261 CZ TYR A 381 -2.101 -5.532 8.032 1.00 0.00 C ATOM 262 OH TYR A 381 -2.672 -6.773 8.230 1.00 0.00 O ATOM 0 H TYR A 381 -2.325 -1.164 6.001 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.643 -0.659 8.859 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.049 -1.482 6.362 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.579 -1.504 7.998 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -0.730 -2.908 9.782 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -1.283 -3.345 5.508 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -1.751 -5.162 10.145 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -2.310 -5.596 5.871 1.00 0.00 H new ATOM 0 HH TYR A 381 -2.005 -7.471 8.061 1.00 0.00 H new ATOM 272 N GLY A 382 -0.998 1.554 6.560 1.00 0.00 N ATOM 273 CA GLY A 382 -0.439 2.927 6.401 1.00 0.00 C ATOM 274 C GLY A 382 1.091 2.845 6.318 1.00 0.00 C ATOM 275 O GLY A 382 1.644 2.644 5.254 1.00 0.00 O ATOM 0 H GLY A 382 -1.550 1.215 5.772 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.839 3.393 5.500 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.736 3.553 7.243 1.00 0.00 H new ATOM 279 N ALA A 383 1.780 2.989 7.430 1.00 0.00 N ATOM 280 CA ALA A 383 3.275 2.908 7.397 1.00 0.00 C ATOM 281 C ALA A 383 3.801 1.596 8.015 1.00 0.00 C ATOM 282 O ALA A 383 5.001 1.394 8.066 1.00 0.00 O ATOM 283 CB ALA A 383 3.765 4.112 8.208 1.00 0.00 C ATOM 0 H ALA A 383 1.373 3.158 8.350 1.00 0.00 H new ATOM 0 HA ALA A 383 3.639 2.919 6.370 1.00 0.00 H new ATOM 0 HB1 ALA A 383 4.855 4.118 8.228 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.405 5.032 7.747 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.384 4.044 9.227 1.00 0.00 H new ATOM 289 N ASN A 384 2.949 0.702 8.491 1.00 0.00 N ATOM 290 CA ASN A 384 3.472 -0.564 9.093 1.00 0.00 C ATOM 291 C ASN A 384 3.023 -1.808 8.295 1.00 0.00 C ATOM 292 O ASN A 384 2.990 -2.897 8.837 1.00 0.00 O ATOM 293 CB ASN A 384 2.888 -0.590 10.508 1.00 0.00 C ATOM 294 CG ASN A 384 3.659 0.396 11.393 1.00 0.00 C ATOM 295 OD1 ASN A 384 4.708 0.067 11.909 1.00 0.00 O ATOM 296 ND2 ASN A 384 3.186 1.603 11.595 1.00 0.00 N ATOM 0 H ASN A 384 1.934 0.799 8.486 1.00 0.00 H new ATOM 0 HA ASN A 384 4.562 -0.589 9.087 1.00 0.00 H new ATOM 0 HB2 ASN A 384 1.831 -0.324 10.483 1.00 0.00 H new ATOM 0 HB3 ASN A 384 2.953 -1.596 10.922 1.00 0.00 H new ATOM 0 HD21 ASN A 384 3.699 2.260 12.183 1.00 0.00 H new ATOM 0 HD22 ASN A 384 2.305 1.884 11.164 1.00 0.00 H new ATOM 303 N CYS A 385 2.686 -1.680 7.016 1.00 0.00 N ATOM 304 CA CYS A 385 2.253 -2.902 6.227 1.00 0.00 C ATOM 305 C CYS A 385 3.309 -4.015 6.360 1.00 0.00 C ATOM 306 O CYS A 385 4.495 -3.747 6.420 1.00 0.00 O ATOM 307 CB CYS A 385 2.109 -2.466 4.754 1.00 0.00 C ATOM 308 SG CYS A 385 1.217 -3.744 3.822 1.00 0.00 S ATOM 0 H CYS A 385 2.691 -0.803 6.495 1.00 0.00 H new ATOM 0 HA CYS A 385 1.308 -3.295 6.602 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.573 -1.519 4.696 1.00 0.00 H new ATOM 0 HB3 CYS A 385 3.093 -2.303 4.315 1.00 0.00 H new ATOM 0 HG CYS A 385 0.035 -3.305 3.505 1.00 0.00 H new ATOM 313 N TYR A 386 2.884 -5.260 6.410 1.00 0.00 N ATOM 314 CA TYR A 386 3.876 -6.378 6.542 1.00 0.00 C ATOM 315 C TYR A 386 3.765 -7.409 5.396 1.00 0.00 C ATOM 316 O TYR A 386 4.773 -7.924 4.949 1.00 0.00 O ATOM 317 CB TYR A 386 3.617 -7.013 7.921 1.00 0.00 C ATOM 318 CG TYR A 386 2.294 -7.747 7.958 1.00 0.00 C ATOM 319 CD1 TYR A 386 2.172 -9.027 7.352 1.00 0.00 C ATOM 320 CD2 TYR A 386 1.180 -7.167 8.622 1.00 0.00 C ATOM 321 CE1 TYR A 386 0.935 -9.723 7.405 1.00 0.00 C ATOM 322 CE2 TYR A 386 -0.056 -7.865 8.678 1.00 0.00 C ATOM 323 CZ TYR A 386 -0.178 -9.143 8.068 1.00 0.00 C ATOM 324 OH TYR A 386 -1.378 -9.822 8.120 1.00 0.00 O ATOM 0 H TYR A 386 1.906 -5.546 6.366 1.00 0.00 H new ATOM 0 HA TYR A 386 4.896 -6.000 6.467 1.00 0.00 H new ATOM 0 HB2 TYR A 386 4.424 -7.705 8.161 1.00 0.00 H new ATOM 0 HB3 TYR A 386 3.625 -6.237 8.686 1.00 0.00 H new ATOM 0 HD1 TYR A 386 3.020 -9.470 6.851 1.00 0.00 H new ATOM 0 HD2 TYR A 386 1.273 -6.195 9.084 1.00 0.00 H new ATOM 0 HE1 TYR A 386 0.841 -10.694 6.941 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -0.903 -7.425 9.184 1.00 0.00 H new ATOM 0 HH TYR A 386 -1.955 -9.415 8.799 1.00 0.00 H new ATOM 334 N ARG A 387 2.577 -7.715 4.902 1.00 0.00 N ATOM 335 CA ARG A 387 2.487 -8.710 3.775 1.00 0.00 C ATOM 336 C ARG A 387 2.850 -8.014 2.454 1.00 0.00 C ATOM 337 O ARG A 387 2.829 -6.800 2.373 1.00 0.00 O ATOM 338 CB ARG A 387 1.036 -9.242 3.750 1.00 0.00 C ATOM 339 CG ARG A 387 0.047 -8.110 3.418 1.00 0.00 C ATOM 340 CD ARG A 387 -1.013 -8.005 4.521 1.00 0.00 C ATOM 341 NE ARG A 387 -2.296 -7.718 3.808 1.00 0.00 N ATOM 342 CZ ARG A 387 -2.925 -8.657 3.118 1.00 0.00 C ATOM 343 NH1 ARG A 387 -2.419 -9.861 2.980 1.00 0.00 N ATOM 344 NH2 ARG A 387 -4.073 -8.384 2.551 1.00 0.00 N ATOM 0 H ARG A 387 1.689 -7.329 5.222 1.00 0.00 H new ATOM 0 HA ARG A 387 3.180 -9.540 3.913 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.948 -10.037 3.010 1.00 0.00 H new ATOM 0 HB3 ARG A 387 0.786 -9.678 4.717 1.00 0.00 H new ATOM 0 HG2 ARG A 387 0.581 -7.165 3.323 1.00 0.00 H new ATOM 0 HG3 ARG A 387 -0.432 -8.303 2.458 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -1.079 -8.931 5.093 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -0.769 -7.211 5.227 1.00 0.00 H new ATOM 0 HE ARG A 387 -2.694 -6.780 3.854 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -1.522 -10.090 3.409 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -2.923 -10.567 2.444 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -4.478 -7.452 2.642 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -4.562 -9.103 2.018 1.00 0.00 H new ATOM 358 N LYS A 388 3.191 -8.761 1.423 1.00 0.00 N ATOM 359 CA LYS A 388 3.558 -8.109 0.128 1.00 0.00 C ATOM 360 C LYS A 388 3.215 -9.013 -1.067 1.00 0.00 C ATOM 361 O LYS A 388 3.832 -10.040 -1.275 1.00 0.00 O ATOM 362 CB LYS A 388 5.073 -7.855 0.208 1.00 0.00 C ATOM 363 CG LYS A 388 5.830 -9.165 0.467 1.00 0.00 C ATOM 364 CD LYS A 388 7.257 -8.848 0.922 1.00 0.00 C ATOM 365 CE LYS A 388 8.018 -10.155 1.155 1.00 0.00 C ATOM 366 NZ LYS A 388 9.458 -9.782 1.093 1.00 0.00 N ATOM 0 H LYS A 388 3.229 -9.780 1.426 1.00 0.00 H new ATOM 0 HA LYS A 388 3.002 -7.184 -0.023 1.00 0.00 H new ATOM 0 HB2 LYS A 388 5.421 -7.406 -0.722 1.00 0.00 H new ATOM 0 HB3 LYS A 388 5.286 -7.143 1.005 1.00 0.00 H new ATOM 0 HG2 LYS A 388 5.315 -9.750 1.229 1.00 0.00 H new ATOM 0 HG3 LYS A 388 5.852 -9.770 -0.439 1.00 0.00 H new ATOM 0 HD2 LYS A 388 7.766 -8.247 0.168 1.00 0.00 H new ATOM 0 HD3 LYS A 388 7.236 -8.258 1.838 1.00 0.00 H new ATOM 0 HE2 LYS A 388 7.765 -10.591 2.121 1.00 0.00 H new ATOM 0 HE3 LYS A 388 7.770 -10.896 0.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 10.043 -10.629 1.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 9.672 -9.376 0.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 9.667 -9.081 1.832 1.00 0.00 H new ATOM 380 N ASN A 389 2.235 -8.632 -1.863 1.00 0.00 N ATOM 381 CA ASN A 389 1.859 -9.460 -3.048 1.00 0.00 C ATOM 382 C ASN A 389 2.029 -8.635 -4.334 1.00 0.00 C ATOM 383 O ASN A 389 2.171 -7.429 -4.269 1.00 0.00 O ATOM 384 CB ASN A 389 0.381 -9.800 -2.837 1.00 0.00 C ATOM 385 CG ASN A 389 0.248 -11.209 -2.250 1.00 0.00 C ATOM 386 OD1 ASN A 389 1.162 -11.704 -1.621 1.00 0.00 O ATOM 387 ND2 ASN A 389 -0.863 -11.886 -2.424 1.00 0.00 N ATOM 0 H ASN A 389 1.684 -7.783 -1.738 1.00 0.00 H new ATOM 0 HA ASN A 389 2.478 -10.352 -3.145 1.00 0.00 H new ATOM 0 HB2 ASN A 389 -0.076 -9.073 -2.166 1.00 0.00 H new ATOM 0 HB3 ASN A 389 -0.154 -9.740 -3.785 1.00 0.00 H new ATOM 0 HD21 ASN A 389 -0.956 -12.823 -2.032 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -1.633 -11.475 -2.951 1.00 0.00 H new ATOM 394 N PRO A 390 1.995 -9.298 -5.469 1.00 0.00 N ATOM 395 CA PRO A 390 2.130 -8.575 -6.760 1.00 0.00 C ATOM 396 C PRO A 390 0.847 -7.773 -7.064 1.00 0.00 C ATOM 397 O PRO A 390 0.900 -6.758 -7.715 1.00 0.00 O ATOM 398 CB PRO A 390 2.331 -9.690 -7.781 1.00 0.00 C ATOM 399 CG PRO A 390 1.709 -10.902 -7.164 1.00 0.00 C ATOM 400 CD PRO A 390 1.825 -10.748 -5.669 1.00 0.00 C ATOM 0 HA PRO A 390 2.947 -7.853 -6.763 1.00 0.00 H new ATOM 0 HB2 PRO A 390 1.857 -9.444 -8.731 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.390 -9.851 -7.985 1.00 0.00 H new ATOM 0 HG2 PRO A 390 0.664 -10.993 -7.462 1.00 0.00 H new ATOM 0 HG3 PRO A 390 2.216 -11.807 -7.498 1.00 0.00 H new ATOM 0 HD2 PRO A 390 0.935 -11.119 -5.160 1.00 0.00 H new ATOM 0 HD3 PRO A 390 2.674 -11.307 -5.275 1.00 0.00 H new ATOM 408 N VAL A 391 -0.303 -8.219 -6.591 1.00 0.00 N ATOM 409 CA VAL A 391 -1.581 -7.466 -6.840 1.00 0.00 C ATOM 410 C VAL A 391 -1.961 -6.571 -5.636 1.00 0.00 C ATOM 411 O VAL A 391 -2.697 -5.614 -5.792 1.00 0.00 O ATOM 412 CB VAL A 391 -2.654 -8.535 -7.075 1.00 0.00 C ATOM 413 CG1 VAL A 391 -4.002 -7.866 -7.364 1.00 0.00 C ATOM 414 CG2 VAL A 391 -2.252 -9.408 -8.267 1.00 0.00 C ATOM 0 H VAL A 391 -0.409 -9.073 -6.043 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.477 -6.796 -7.694 1.00 0.00 H new ATOM 0 HB VAL A 391 -2.745 -9.154 -6.182 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -4.760 -8.632 -7.530 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -4.291 -7.248 -6.514 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -3.915 -7.242 -8.254 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -3.015 -10.168 -8.435 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -2.157 -8.787 -9.158 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -1.297 -9.891 -8.059 1.00 0.00 H new ATOM 424 N HIS A 392 -1.485 -6.867 -4.436 1.00 0.00 N ATOM 425 CA HIS A 392 -1.849 -6.014 -3.245 1.00 0.00 C ATOM 426 C HIS A 392 -1.340 -4.582 -3.461 1.00 0.00 C ATOM 427 O HIS A 392 -2.016 -3.629 -3.121 1.00 0.00 O ATOM 428 CB HIS A 392 -1.167 -6.680 -2.029 1.00 0.00 C ATOM 429 CG HIS A 392 -1.283 -5.819 -0.802 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.314 -5.964 0.112 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.485 -4.818 -0.317 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.109 -5.073 1.098 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.006 -4.349 0.889 1.00 0.00 N ATOM 0 H HIS A 392 -0.868 -7.653 -4.233 1.00 0.00 H new ATOM 0 HA HIS A 392 -2.926 -5.947 -3.093 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -1.624 -7.651 -1.839 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.115 -6.860 -2.252 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.087 -6.626 0.049 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.410 -4.448 -0.795 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -2.757 -4.957 1.954 1.00 0.00 H new ATOM 441 N PHE A 393 -0.168 -4.414 -4.049 1.00 0.00 N ATOM 442 CA PHE A 393 0.334 -3.016 -4.307 1.00 0.00 C ATOM 443 C PHE A 393 -0.700 -2.248 -5.153 1.00 0.00 C ATOM 444 O PHE A 393 -0.808 -1.042 -5.053 1.00 0.00 O ATOM 445 CB PHE A 393 1.655 -3.154 -5.079 1.00 0.00 C ATOM 446 CG PHE A 393 2.793 -3.298 -4.100 1.00 0.00 C ATOM 447 CD1 PHE A 393 3.126 -2.221 -3.236 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.529 -4.511 -4.042 1.00 0.00 C ATOM 449 CE1 PHE A 393 4.197 -2.358 -2.313 1.00 0.00 C ATOM 450 CE2 PHE A 393 4.600 -4.648 -3.118 1.00 0.00 C ATOM 451 CZ PHE A 393 4.934 -3.571 -2.254 1.00 0.00 C ATOM 0 H PHE A 393 0.449 -5.166 -4.355 1.00 0.00 H new ATOM 0 HA PHE A 393 0.486 -2.468 -3.377 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.615 -4.021 -5.738 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.813 -2.280 -5.711 1.00 0.00 H new ATOM 0 HD1 PHE A 393 2.566 -1.299 -3.281 1.00 0.00 H new ATOM 0 HD2 PHE A 393 3.275 -5.329 -4.700 1.00 0.00 H new ATOM 0 HE1 PHE A 393 4.451 -1.540 -1.656 1.00 0.00 H new ATOM 0 HE2 PHE A 393 5.160 -5.571 -3.073 1.00 0.00 H new ATOM 0 HZ PHE A 393 5.748 -3.674 -1.552 1.00 0.00 H new ATOM 461 N GLN A 394 -1.472 -2.942 -5.975 1.00 0.00 N ATOM 462 CA GLN A 394 -2.501 -2.224 -6.803 1.00 0.00 C ATOM 463 C GLN A 394 -3.787 -2.006 -5.989 1.00 0.00 C ATOM 464 O GLN A 394 -4.475 -1.029 -6.186 1.00 0.00 O ATOM 465 CB GLN A 394 -2.805 -3.117 -8.017 1.00 0.00 C ATOM 466 CG GLN A 394 -1.620 -3.110 -8.983 1.00 0.00 C ATOM 467 CD GLN A 394 -0.775 -4.364 -8.754 1.00 0.00 C ATOM 468 OE1 GLN A 394 -1.032 -5.393 -9.345 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.235 -4.326 -7.924 1.00 0.00 N ATOM 0 H GLN A 394 -1.433 -3.953 -6.104 1.00 0.00 H new ATOM 0 HA GLN A 394 -2.129 -1.248 -7.113 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -3.009 -4.136 -7.687 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.701 -2.761 -8.525 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -1.976 -3.080 -10.013 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -1.015 -2.216 -8.828 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.454 -3.463 -7.426 1.00 0.00 H new ATOM 0 HE22 GLN A 394 0.804 -5.159 -7.775 1.00 0.00 H new ATOM 478 N HIS A 395 -4.128 -2.908 -5.086 1.00 0.00 N ATOM 479 CA HIS A 395 -5.397 -2.725 -4.287 1.00 0.00 C ATOM 480 C HIS A 395 -5.262 -1.586 -3.260 1.00 0.00 C ATOM 481 O HIS A 395 -6.240 -0.941 -2.931 1.00 0.00 O ATOM 482 CB HIS A 395 -5.654 -4.052 -3.559 1.00 0.00 C ATOM 483 CG HIS A 395 -6.144 -5.079 -4.541 1.00 0.00 C ATOM 484 ND1 HIS A 395 -6.961 -6.131 -4.163 1.00 0.00 N ATOM 485 CD2 HIS A 395 -5.935 -5.232 -5.890 1.00 0.00 C ATOM 486 CE1 HIS A 395 -7.212 -6.866 -5.262 1.00 0.00 C ATOM 487 NE2 HIS A 395 -6.611 -6.361 -6.342 1.00 0.00 N ATOM 0 H HIS A 395 -3.593 -3.749 -4.870 1.00 0.00 H new ATOM 0 HA HIS A 395 -6.220 -2.459 -4.950 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -4.738 -4.399 -3.081 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.391 -3.908 -2.769 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.337 -4.576 -6.506 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -7.825 -7.755 -5.269 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -6.641 -6.725 -7.294 1.00 0.00 H new ATOM 496 N PHE A 396 -4.080 -1.339 -2.729 1.00 0.00 N ATOM 497 CA PHE A 396 -3.940 -0.247 -1.708 1.00 0.00 C ATOM 498 C PHE A 396 -2.632 0.528 -1.913 1.00 0.00 C ATOM 499 O PHE A 396 -1.640 -0.025 -2.347 1.00 0.00 O ATOM 500 CB PHE A 396 -3.898 -0.955 -0.344 1.00 0.00 C ATOM 501 CG PHE A 396 -5.028 -1.954 -0.213 1.00 0.00 C ATOM 502 CD1 PHE A 396 -6.314 -1.526 0.210 1.00 0.00 C ATOM 503 CD2 PHE A 396 -4.795 -3.326 -0.509 1.00 0.00 C ATOM 504 CE1 PHE A 396 -7.370 -2.469 0.335 1.00 0.00 C ATOM 505 CE2 PHE A 396 -5.850 -4.268 -0.384 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.138 -3.840 0.039 1.00 0.00 C ATOM 0 H PHE A 396 -3.220 -1.839 -2.956 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.761 0.466 -1.785 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -2.942 -1.465 -0.225 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -3.967 -0.217 0.455 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -6.490 -0.485 0.437 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -3.816 -3.651 -0.829 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -8.349 -2.144 0.655 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -5.674 -5.309 -0.610 1.00 0.00 H new ATOM 0 HZ PHE A 396 -7.940 -4.556 0.135 1.00 0.00 H new ATOM 516 N SER A 397 -2.622 1.807 -1.593 1.00 0.00 N ATOM 517 CA SER A 397 -1.371 2.612 -1.759 1.00 0.00 C ATOM 518 C SER A 397 -0.486 2.501 -0.510 1.00 0.00 C ATOM 519 O SER A 397 -0.900 1.984 0.511 1.00 0.00 O ATOM 520 CB SER A 397 -1.806 4.069 -1.968 1.00 0.00 C ATOM 521 OG SER A 397 -2.745 4.135 -3.030 1.00 0.00 O ATOM 0 H SER A 397 -3.423 2.321 -1.227 1.00 0.00 H new ATOM 0 HA SER A 397 -0.789 2.248 -2.605 1.00 0.00 H new ATOM 0 HB2 SER A 397 -2.248 4.463 -1.053 1.00 0.00 H new ATOM 0 HB3 SER A 397 -0.939 4.689 -2.196 1.00 0.00 H new ATOM 0 HG SER A 397 -3.152 5.026 -3.052 1.00 0.00 H new ATOM 527 N HIS A 398 0.735 2.980 -0.593 1.00 0.00 N ATOM 528 CA HIS A 398 1.659 2.905 0.574 1.00 0.00 C ATOM 529 C HIS A 398 2.523 4.168 0.633 1.00 0.00 C ATOM 530 O HIS A 398 2.717 4.817 -0.376 1.00 0.00 O ATOM 531 CB HIS A 398 2.548 1.685 0.309 1.00 0.00 C ATOM 532 CG HIS A 398 1.739 0.417 0.383 1.00 0.00 C ATOM 533 ND1 HIS A 398 1.332 -0.267 -0.754 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.281 -0.320 1.448 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.660 -1.362 -0.350 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.600 -1.441 0.984 1.00 0.00 N ATOM 0 H HIS A 398 1.128 3.421 -1.425 1.00 0.00 H new ATOM 0 HA HIS A 398 1.120 2.824 1.518 1.00 0.00 H new ATOM 0 HB2 HIS A 398 3.011 1.771 -0.674 1.00 0.00 H new ATOM 0 HB3 HIS A 398 3.356 1.651 1.040 1.00 0.00 H new ATOM 0 HD1 HIS A 398 1.510 0.009 -1.720 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.427 -0.068 2.488 1.00 0.00 H new ATOM 0 HE1 HIS A 398 0.223 -2.087 -1.021 1.00 0.00 H new ATOM 544 N PRO A 399 3.050 4.475 1.800 1.00 0.00 N ATOM 545 CA PRO A 399 3.929 5.665 1.926 1.00 0.00 C ATOM 546 C PRO A 399 5.161 5.444 1.039 1.00 0.00 C ATOM 547 O PRO A 399 5.663 4.337 0.949 1.00 0.00 O ATOM 548 CB PRO A 399 4.274 5.704 3.416 1.00 0.00 C ATOM 549 CG PRO A 399 4.073 4.300 3.879 1.00 0.00 C ATOM 550 CD PRO A 399 2.911 3.771 3.081 1.00 0.00 C ATOM 0 HA PRO A 399 3.482 6.607 1.608 1.00 0.00 H new ATOM 0 HB2 PRO A 399 5.300 6.033 3.578 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.628 6.397 3.956 1.00 0.00 H new ATOM 0 HG2 PRO A 399 4.968 3.701 3.712 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.862 4.266 4.948 1.00 0.00 H new ATOM 0 HD2 PRO A 399 2.965 2.689 2.956 1.00 0.00 H new ATOM 0 HD3 PRO A 399 1.957 3.989 3.561 1.00 0.00 H new ATOM 558 N GLY A 400 5.618 6.456 0.338 1.00 0.00 N ATOM 559 CA GLY A 400 6.774 6.253 -0.583 1.00 0.00 C ATOM 560 C GLY A 400 6.272 6.125 -2.047 1.00 0.00 C ATOM 561 O GLY A 400 7.070 6.018 -2.960 1.00 0.00 O ATOM 0 H GLY A 400 5.242 7.404 0.365 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.467 7.090 -0.500 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.323 5.355 -0.298 1.00 0.00 H new ATOM 565 N ASP A 401 4.965 6.164 -2.288 1.00 0.00 N ATOM 566 CA ASP A 401 4.452 6.080 -3.678 1.00 0.00 C ATOM 567 C ASP A 401 3.769 7.405 -4.007 1.00 0.00 C ATOM 568 O ASP A 401 3.197 8.032 -3.132 1.00 0.00 O ATOM 569 CB ASP A 401 3.440 4.933 -3.672 1.00 0.00 C ATOM 570 CG ASP A 401 4.183 3.601 -3.770 1.00 0.00 C ATOM 571 OD1 ASP A 401 4.920 3.425 -4.727 1.00 0.00 O ATOM 572 OD2 ASP A 401 4.003 2.776 -2.888 1.00 0.00 O ATOM 0 H ASP A 401 4.247 6.251 -1.569 1.00 0.00 H new ATOM 0 HA ASP A 401 5.232 5.902 -4.419 1.00 0.00 H new ATOM 0 HB2 ASP A 401 2.844 4.964 -2.760 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.749 5.039 -4.508 1.00 0.00 H new ATOM 577 N SER A 402 3.807 7.848 -5.242 1.00 0.00 N ATOM 578 CA SER A 402 3.131 9.152 -5.569 1.00 0.00 C ATOM 579 C SER A 402 1.634 9.091 -5.222 1.00 0.00 C ATOM 580 O SER A 402 1.022 10.115 -4.986 1.00 0.00 O ATOM 581 CB SER A 402 3.312 9.388 -7.077 1.00 0.00 C ATOM 582 OG SER A 402 2.683 10.612 -7.442 1.00 0.00 O ATOM 0 H SER A 402 4.264 7.379 -6.024 1.00 0.00 H new ATOM 0 HA SER A 402 3.569 9.964 -4.989 1.00 0.00 H new ATOM 0 HB2 SER A 402 4.373 9.423 -7.326 1.00 0.00 H new ATOM 0 HB3 SER A 402 2.879 8.561 -7.640 1.00 0.00 H new ATOM 0 HG SER A 402 2.799 10.765 -8.403 1.00 0.00 H new ATOM 588 N ASP A 403 1.015 7.922 -5.233 1.00 0.00 N ATOM 589 CA ASP A 403 -0.464 7.861 -4.949 1.00 0.00 C ATOM 590 C ASP A 403 -0.806 7.665 -3.462 1.00 0.00 C ATOM 591 O ASP A 403 -1.977 7.587 -3.137 1.00 0.00 O ATOM 592 CB ASP A 403 -1.000 6.665 -5.753 1.00 0.00 C ATOM 593 CG ASP A 403 -0.920 6.974 -7.248 1.00 0.00 C ATOM 594 OD1 ASP A 403 -1.394 8.026 -7.641 1.00 0.00 O ATOM 595 OD2 ASP A 403 -0.384 6.152 -7.973 1.00 0.00 O ATOM 0 H ASP A 403 1.462 7.025 -5.423 1.00 0.00 H new ATOM 0 HA ASP A 403 -0.915 8.813 -5.230 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -0.420 5.771 -5.525 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -2.032 6.456 -5.469 1.00 0.00 H new ATOM 600 N TYR A 404 0.158 7.553 -2.549 1.00 0.00 N ATOM 601 CA TYR A 404 -0.211 7.340 -1.089 1.00 0.00 C ATOM 602 C TYR A 404 -1.346 8.298 -0.665 1.00 0.00 C ATOM 603 O TYR A 404 -1.256 9.497 -0.846 1.00 0.00 O ATOM 604 CB TYR A 404 1.054 7.603 -0.249 1.00 0.00 C ATOM 605 CG TYR A 404 0.792 7.211 1.193 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.216 5.945 1.495 1.00 0.00 C ATOM 607 CD2 TYR A 404 1.124 8.108 2.247 1.00 0.00 C ATOM 608 CE1 TYR A 404 -0.027 5.578 2.846 1.00 0.00 C ATOM 609 CE2 TYR A 404 0.882 7.737 3.599 1.00 0.00 C ATOM 610 CZ TYR A 404 0.306 6.473 3.897 1.00 0.00 C ATOM 611 OH TYR A 404 0.075 6.112 5.209 1.00 0.00 O ATOM 0 H TYR A 404 1.158 7.598 -2.745 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.570 6.322 -0.936 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.893 7.031 -0.646 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.330 8.656 -0.307 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.037 5.263 0.697 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.560 9.070 2.021 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -0.465 4.618 3.074 1.00 0.00 H new ATOM 0 HE2 TYR A 404 1.136 8.416 4.399 1.00 0.00 H new ATOM 0 HH TYR A 404 0.361 6.837 5.803 1.00 0.00 H new