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 381 TYR OH : rot -87:sc= 0.216 USER MOD Set 1.2: A 386 TYR OH : rot 150:sc= 0 USER MOD Set 2.1: A 379 CYS SG : rot -168:sc= 0.598 USER MOD Set 2.2: A 380 MET CE :methyl 168:sc= -0.326 (180deg=-0.417) USER MOD Set 2.3: A 385 CYS SG : rot -82:sc= 1.55 USER MOD Set 2.4: A 392 HIS : no HD1:sc= -0.0189 K(o=-0.61,f=-1.6) USER MOD Set 2.5: A 398 HIS : no HE2:sc= -2.41 K(o=-0.61,f=-2.7!) 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 22:sc= 0.873! USER MOD Single : A 384 ASN : amide:sc= -0.203 X(o=-0.2,f=-0.07) USER MOD Single : A 388 LYS NZ :NH3+ -160:sc= -0.247 (180deg=-0.974) USER MOD Single : A 389 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 394 GLN : amide:sc= -0.747 K(o=-0.75,f=-3!) USER MOD Single : A 395 HIS : no HD1:sc= -0.725 K(o=-0.72,f=-0.18) USER MOD Single : A 397 SER OG : rot 110:sc= -0.611 USER MOD Single : A 402 SER OG : rot 180:sc= 0.221 USER MOD Single : A 404 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N VAL A 374 -4.038 6.099 -10.453 1.00 0.00 N ATOM 138 CA VAL A 374 -5.074 6.760 -9.612 1.00 0.00 C ATOM 139 C VAL A 374 -4.622 6.842 -8.143 1.00 0.00 C ATOM 140 O VAL A 374 -3.741 6.113 -7.723 1.00 0.00 O ATOM 141 CB VAL A 374 -6.308 5.861 -9.748 1.00 0.00 C ATOM 142 CG1 VAL A 374 -6.018 4.463 -9.184 1.00 0.00 C ATOM 143 CG2 VAL A 374 -7.479 6.483 -8.981 1.00 0.00 C ATOM 0 HA VAL A 374 -5.267 7.785 -9.928 1.00 0.00 H new ATOM 0 HB VAL A 374 -6.561 5.771 -10.804 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -6.905 3.837 -9.288 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -5.190 4.014 -9.733 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -5.753 4.544 -8.130 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -8.357 5.844 -9.077 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -7.214 6.580 -7.928 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -7.700 7.468 -9.391 1.00 0.00 H new ATOM 153 N LYS A 375 -5.237 7.699 -7.354 1.00 0.00 N ATOM 154 CA LYS A 375 -4.845 7.782 -5.907 1.00 0.00 C ATOM 155 C LYS A 375 -5.460 6.588 -5.156 1.00 0.00 C ATOM 156 O LYS A 375 -6.568 6.659 -4.659 1.00 0.00 O ATOM 157 CB LYS A 375 -5.388 9.113 -5.364 1.00 0.00 C ATOM 158 CG LYS A 375 -4.370 9.713 -4.391 1.00 0.00 C ATOM 159 CD LYS A 375 -4.392 11.240 -4.498 1.00 0.00 C ATOM 160 CE LYS A 375 -2.996 11.795 -4.193 1.00 0.00 C ATOM 161 NZ LYS A 375 -2.409 12.113 -5.524 1.00 0.00 N ATOM 0 H LYS A 375 -5.981 8.334 -7.644 1.00 0.00 H new ATOM 0 HA LYS A 375 -3.763 7.745 -5.777 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -5.576 9.805 -6.185 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -6.340 8.952 -4.859 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -4.603 9.407 -3.371 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -3.372 9.337 -4.616 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -4.704 11.540 -5.498 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -5.120 11.653 -3.800 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -3.053 12.684 -3.564 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -2.389 11.065 -3.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -1.451 12.499 -5.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -2.361 11.247 -6.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -3.004 12.816 -6.007 1.00 0.00 H new ATOM 175 N ARG A 376 -4.743 5.487 -5.088 1.00 0.00 N ATOM 176 CA ARG A 376 -5.282 4.276 -4.381 1.00 0.00 C ATOM 177 C ARG A 376 -5.622 4.597 -2.925 1.00 0.00 C ATOM 178 O ARG A 376 -5.345 5.676 -2.432 1.00 0.00 O ATOM 179 CB ARG A 376 -4.187 3.202 -4.434 1.00 0.00 C ATOM 180 CG ARG A 376 -4.459 2.263 -5.607 1.00 0.00 C ATOM 181 CD ARG A 376 -3.244 1.363 -5.830 1.00 0.00 C ATOM 182 NE ARG A 376 -3.177 1.196 -7.314 1.00 0.00 N ATOM 183 CZ ARG A 376 -2.685 2.150 -8.094 1.00 0.00 C ATOM 184 NH1 ARG A 376 -2.221 3.274 -7.595 1.00 0.00 N ATOM 185 NH2 ARG A 376 -2.663 1.977 -9.390 1.00 0.00 N ATOM 0 H ARG A 376 -3.812 5.375 -5.490 1.00 0.00 H new ATOM 0 HA ARG A 376 -6.198 3.935 -4.863 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -3.208 3.669 -4.546 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -4.167 2.640 -3.500 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -5.342 1.657 -5.405 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -4.668 2.840 -6.508 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -2.334 1.819 -5.439 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -3.362 0.403 -5.326 1.00 0.00 H new ATOM 0 HE ARG A 376 -3.516 0.331 -7.735 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -2.234 3.428 -6.587 1.00 0.00 H new ATOM 0 HH12 ARG A 376 -1.848 3.992 -8.216 1.00 0.00 H new ATOM 0 HH21 ARG A 376 -3.023 1.113 -9.795 1.00 0.00 H new ATOM 0 HH22 ARG A 376 -2.286 2.706 -9.996 1.00 0.00 H new ATOM 199 N THR A 377 -6.212 3.651 -2.233 1.00 0.00 N ATOM 200 CA THR A 377 -6.566 3.875 -0.798 1.00 0.00 C ATOM 201 C THR A 377 -5.356 3.463 0.065 1.00 0.00 C ATOM 202 O THR A 377 -4.757 2.430 -0.165 1.00 0.00 O ATOM 203 CB THR A 377 -7.816 2.996 -0.558 1.00 0.00 C ATOM 204 OG1 THR A 377 -8.963 3.698 -1.017 1.00 0.00 O ATOM 205 CG2 THR A 377 -7.996 2.664 0.932 1.00 0.00 C ATOM 0 H THR A 377 -6.463 2.734 -2.602 1.00 0.00 H new ATOM 0 HA THR A 377 -6.790 4.910 -0.540 1.00 0.00 H new ATOM 0 HB THR A 377 -7.687 2.060 -1.101 1.00 0.00 H new ATOM 0 HG1 THR A 377 -9.762 3.150 -0.872 1.00 0.00 H new ATOM 0 HG21 THR A 377 -8.884 2.045 1.062 1.00 0.00 H new ATOM 0 HG22 THR A 377 -7.121 2.123 1.293 1.00 0.00 H new ATOM 0 HG23 THR A 377 -8.111 3.588 1.499 1.00 0.00 H new ATOM 213 N SER A 378 -4.980 4.267 1.034 1.00 0.00 N ATOM 214 CA SER A 378 -3.782 3.901 1.872 1.00 0.00 C ATOM 215 C SER A 378 -4.039 2.595 2.638 1.00 0.00 C ATOM 216 O SER A 378 -4.986 2.496 3.392 1.00 0.00 O ATOM 217 CB SER A 378 -3.568 5.044 2.863 1.00 0.00 C ATOM 218 OG SER A 378 -4.637 5.037 3.802 1.00 0.00 O ATOM 0 H SER A 378 -5.438 5.145 1.281 1.00 0.00 H new ATOM 0 HA SER A 378 -2.906 3.751 1.242 1.00 0.00 H new ATOM 0 HB2 SER A 378 -2.613 4.926 3.376 1.00 0.00 H new ATOM 0 HB3 SER A 378 -3.532 5.998 2.338 1.00 0.00 H new ATOM 0 HG SER A 378 -5.048 4.148 3.823 1.00 0.00 H new ATOM 224 N CYS A 379 -3.219 1.582 2.428 1.00 0.00 N ATOM 225 CA CYS A 379 -3.425 0.256 3.126 1.00 0.00 C ATOM 226 C CYS A 379 -3.772 0.431 4.613 1.00 0.00 C ATOM 227 O CYS A 379 -3.286 1.340 5.259 1.00 0.00 O ATOM 228 CB CYS A 379 -2.088 -0.486 3.017 1.00 0.00 C ATOM 229 SG CYS A 379 -2.359 -2.263 3.150 1.00 0.00 S ATOM 0 H CYS A 379 -2.414 1.614 1.803 1.00 0.00 H new ATOM 0 HA CYS A 379 -4.254 -0.281 2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.609 -0.253 2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.412 -0.153 3.804 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.217 -2.866 3.303 1.00 0.00 H new ATOM 234 N MET A 380 -4.607 -0.440 5.159 1.00 0.00 N ATOM 235 CA MET A 380 -4.978 -0.330 6.619 1.00 0.00 C ATOM 236 C MET A 380 -3.718 -0.113 7.480 1.00 0.00 C ATOM 237 O MET A 380 -3.758 0.590 8.473 1.00 0.00 O ATOM 238 CB MET A 380 -5.666 -1.657 7.002 1.00 0.00 C ATOM 239 CG MET A 380 -4.720 -2.837 6.742 1.00 0.00 C ATOM 240 SD MET A 380 -5.682 -4.357 6.548 1.00 0.00 S ATOM 241 CE MET A 380 -5.035 -4.823 4.924 1.00 0.00 C ATOM 0 H MET A 380 -5.043 -1.215 4.660 1.00 0.00 H new ATOM 0 HA MET A 380 -5.640 0.519 6.790 1.00 0.00 H new ATOM 0 HB2 MET A 380 -5.953 -1.636 8.053 1.00 0.00 H new ATOM 0 HB3 MET A 380 -6.582 -1.781 6.424 1.00 0.00 H new ATOM 0 HG2 MET A 380 -4.130 -2.652 5.845 1.00 0.00 H new ATOM 0 HG3 MET A 380 -4.018 -2.942 7.569 1.00 0.00 H new ATOM 0 HE1 MET A 380 -5.331 -5.846 4.694 1.00 0.00 H new ATOM 0 HE2 MET A 380 -5.436 -4.150 4.166 1.00 0.00 H new ATOM 0 HE3 MET A 380 -3.947 -4.753 4.932 1.00 0.00 H new ATOM 251 N TYR A 381 -2.598 -0.715 7.114 1.00 0.00 N ATOM 252 CA TYR A 381 -1.356 -0.527 7.933 1.00 0.00 C ATOM 253 C TYR A 381 -0.702 0.829 7.645 1.00 0.00 C ATOM 254 O TYR A 381 -0.067 1.392 8.520 1.00 0.00 O ATOM 255 CB TYR A 381 -0.396 -1.670 7.566 1.00 0.00 C ATOM 256 CG TYR A 381 -1.049 -2.991 7.886 1.00 0.00 C ATOM 257 CD1 TYR A 381 -1.098 -3.453 9.230 1.00 0.00 C ATOM 258 CD2 TYR A 381 -1.616 -3.773 6.845 1.00 0.00 C ATOM 259 CE1 TYR A 381 -1.716 -4.695 9.532 1.00 0.00 C ATOM 260 CE2 TYR A 381 -2.235 -5.016 7.147 1.00 0.00 C ATOM 261 CZ TYR A 381 -2.285 -5.477 8.490 1.00 0.00 C ATOM 262 OH TYR A 381 -2.885 -6.685 8.783 1.00 0.00 O ATOM 0 H TYR A 381 -2.497 -1.317 6.297 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.599 -0.544 8.995 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.144 -1.623 6.507 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.537 -1.569 8.120 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -0.665 -2.859 10.021 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -1.577 -3.423 5.824 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -1.754 -5.046 10.553 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -2.667 -5.610 6.356 1.00 0.00 H new ATOM 0 HH TYR A 381 -2.210 -7.396 8.775 1.00 0.00 H new ATOM 272 N GLY A 382 -0.839 1.379 6.450 1.00 0.00 N ATOM 273 CA GLY A 382 -0.210 2.703 6.175 1.00 0.00 C ATOM 274 C GLY A 382 1.318 2.592 6.257 1.00 0.00 C ATOM 275 O GLY A 382 1.980 2.390 5.261 1.00 0.00 O ATOM 0 H GLY A 382 -1.353 0.968 5.671 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.504 3.055 5.186 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.567 3.440 6.894 1.00 0.00 H new ATOM 279 N ALA A 383 1.885 2.727 7.437 1.00 0.00 N ATOM 280 CA ALA A 383 3.379 2.641 7.559 1.00 0.00 C ATOM 281 C ALA A 383 3.865 1.271 8.074 1.00 0.00 C ATOM 282 O ALA A 383 5.054 1.090 8.258 1.00 0.00 O ATOM 283 CB ALA A 383 3.771 3.737 8.553 1.00 0.00 C ATOM 0 H ALA A 383 1.384 2.891 8.310 1.00 0.00 H new ATOM 0 HA ALA A 383 3.839 2.766 6.579 1.00 0.00 H new ATOM 0 HB1 ALA A 383 4.852 3.733 8.691 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.458 4.707 8.167 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.282 3.552 9.510 1.00 0.00 H new ATOM 289 N ASN A 384 2.992 0.309 8.328 1.00 0.00 N ATOM 290 CA ASN A 384 3.486 -1.003 8.846 1.00 0.00 C ATOM 291 C ASN A 384 2.955 -2.205 8.039 1.00 0.00 C ATOM 292 O ASN A 384 2.923 -3.301 8.558 1.00 0.00 O ATOM 293 CB ASN A 384 2.968 -1.066 10.282 1.00 0.00 C ATOM 294 CG ASN A 384 3.609 0.058 11.104 1.00 0.00 C ATOM 295 OD1 ASN A 384 4.647 -0.135 11.704 1.00 0.00 O ATOM 296 ND2 ASN A 384 3.037 1.236 11.158 1.00 0.00 N ATOM 0 H ASN A 384 1.983 0.381 8.200 1.00 0.00 H new ATOM 0 HA ASN A 384 4.572 -1.064 8.771 1.00 0.00 H new ATOM 0 HB2 ASN A 384 1.883 -0.966 10.293 1.00 0.00 H new ATOM 0 HB3 ASN A 384 3.204 -2.034 10.723 1.00 0.00 H new ATOM 0 HD21 ASN A 384 3.464 1.986 11.702 1.00 0.00 H new ATOM 0 HD22 ASN A 384 2.165 1.403 10.656 1.00 0.00 H new ATOM 303 N CYS A 385 2.527 -2.030 6.797 1.00 0.00 N ATOM 304 CA CYS A 385 1.996 -3.214 6.006 1.00 0.00 C ATOM 305 C CYS A 385 3.046 -4.345 5.945 1.00 0.00 C ATOM 306 O CYS A 385 3.819 -4.425 5.010 1.00 0.00 O ATOM 307 CB CYS A 385 1.706 -2.693 4.584 1.00 0.00 C ATOM 308 SG CYS A 385 0.912 -3.988 3.594 1.00 0.00 S ATOM 0 H CYS A 385 2.521 -1.138 6.302 1.00 0.00 H new ATOM 0 HA CYS A 385 1.101 -3.623 6.475 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.060 -1.816 4.634 1.00 0.00 H new ATOM 0 HB3 CYS A 385 2.634 -2.378 4.107 1.00 0.00 H new ATOM 0 HG CYS A 385 1.819 -4.790 3.121 1.00 0.00 H new ATOM 313 N TYR A 386 3.090 -5.211 6.941 1.00 0.00 N ATOM 314 CA TYR A 386 4.112 -6.323 6.935 1.00 0.00 C ATOM 315 C TYR A 386 3.937 -7.256 5.717 1.00 0.00 C ATOM 316 O TYR A 386 4.890 -7.873 5.278 1.00 0.00 O ATOM 317 CB TYR A 386 3.924 -7.112 8.252 1.00 0.00 C ATOM 318 CG TYR A 386 2.555 -7.762 8.292 1.00 0.00 C ATOM 319 CD1 TYR A 386 2.318 -8.965 7.573 1.00 0.00 C ATOM 320 CD2 TYR A 386 1.509 -7.174 9.055 1.00 0.00 C ATOM 321 CE1 TYR A 386 1.036 -9.578 7.616 1.00 0.00 C ATOM 322 CE2 TYR A 386 0.228 -7.789 9.097 1.00 0.00 C ATOM 323 CZ TYR A 386 -0.008 -8.990 8.378 1.00 0.00 C ATOM 324 OH TYR A 386 -1.253 -9.586 8.419 1.00 0.00 O ATOM 0 H TYR A 386 2.469 -5.198 7.750 1.00 0.00 H new ATOM 0 HA TYR A 386 5.117 -5.906 6.861 1.00 0.00 H new ATOM 0 HB2 TYR A 386 4.698 -7.875 8.339 1.00 0.00 H new ATOM 0 HB3 TYR A 386 4.040 -6.442 9.104 1.00 0.00 H new ATOM 0 HD1 TYR A 386 3.112 -9.413 6.994 1.00 0.00 H new ATOM 0 HD2 TYR A 386 1.688 -6.260 9.602 1.00 0.00 H new ATOM 0 HE1 TYR A 386 0.856 -10.492 7.069 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -0.566 -7.342 9.676 1.00 0.00 H new ATOM 0 HH TYR A 386 -1.680 -9.392 9.279 1.00 0.00 H new ATOM 334 N ARG A 387 2.743 -7.374 5.166 1.00 0.00 N ATOM 335 CA ARG A 387 2.561 -8.283 3.980 1.00 0.00 C ATOM 336 C ARG A 387 2.736 -7.499 2.664 1.00 0.00 C ATOM 337 O ARG A 387 2.445 -6.320 2.599 1.00 0.00 O ATOM 338 CB ARG A 387 1.135 -8.866 4.098 1.00 0.00 C ATOM 339 CG ARG A 387 0.078 -7.761 3.915 1.00 0.00 C ATOM 340 CD ARG A 387 -0.830 -8.097 2.727 1.00 0.00 C ATOM 341 NE ARG A 387 -2.221 -7.851 3.217 1.00 0.00 N ATOM 342 CZ ARG A 387 -2.808 -8.680 4.066 1.00 0.00 C ATOM 343 NH1 ARG A 387 -2.190 -9.749 4.518 1.00 0.00 N ATOM 344 NH2 ARG A 387 -4.028 -8.437 4.468 1.00 0.00 N ATOM 0 H ARG A 387 1.902 -6.889 5.480 1.00 0.00 H new ATOM 0 HA ARG A 387 3.306 -9.078 3.968 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.991 -9.642 3.346 1.00 0.00 H new ATOM 0 HB3 ARG A 387 1.009 -9.338 5.072 1.00 0.00 H new ATOM 0 HG2 ARG A 387 -0.518 -7.662 4.822 1.00 0.00 H new ATOM 0 HG3 ARG A 387 0.568 -6.801 3.749 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -0.599 -7.471 1.865 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -0.700 -9.133 2.412 1.00 0.00 H new ATOM 0 HE ARG A 387 -2.728 -7.028 2.891 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -1.238 -9.954 4.215 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -2.663 -10.373 5.172 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -4.522 -7.612 4.128 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -4.485 -9.072 5.122 1.00 0.00 H new ATOM 358 N LYS A 388 3.207 -8.146 1.614 1.00 0.00 N ATOM 359 CA LYS A 388 3.391 -7.429 0.313 1.00 0.00 C ATOM 360 C LYS A 388 3.171 -8.392 -0.868 1.00 0.00 C ATOM 361 O LYS A 388 3.768 -9.451 -0.928 1.00 0.00 O ATOM 362 CB LYS A 388 4.834 -6.904 0.326 1.00 0.00 C ATOM 363 CG LYS A 388 5.830 -8.067 0.466 1.00 0.00 C ATOM 364 CD LYS A 388 6.672 -8.192 -0.810 1.00 0.00 C ATOM 365 CE LYS A 388 7.947 -7.356 -0.668 1.00 0.00 C ATOM 366 NZ LYS A 388 7.545 -5.974 -1.055 1.00 0.00 N ATOM 0 H LYS A 388 3.468 -9.132 1.607 1.00 0.00 H new ATOM 0 HA LYS A 388 2.673 -6.617 0.195 1.00 0.00 H new ATOM 0 HB2 LYS A 388 5.035 -6.354 -0.593 1.00 0.00 H new ATOM 0 HB3 LYS A 388 4.965 -6.204 1.151 1.00 0.00 H new ATOM 0 HG2 LYS A 388 6.479 -7.899 1.325 1.00 0.00 H new ATOM 0 HG3 LYS A 388 5.292 -8.997 0.650 1.00 0.00 H new ATOM 0 HD2 LYS A 388 6.928 -9.236 -0.988 1.00 0.00 H new ATOM 0 HD3 LYS A 388 6.097 -7.853 -1.672 1.00 0.00 H new ATOM 0 HE2 LYS A 388 8.327 -7.385 0.353 1.00 0.00 H new ATOM 0 HE3 LYS A 388 8.740 -7.732 -1.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 8.390 -5.426 -1.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 6.899 -6.015 -1.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 7.065 -5.515 -0.255 1.00 0.00 H new ATOM 380 N ASN A 389 2.317 -8.036 -1.805 1.00 0.00 N ATOM 381 CA ASN A 389 2.062 -8.933 -2.972 1.00 0.00 C ATOM 382 C ASN A 389 2.220 -8.145 -4.280 1.00 0.00 C ATOM 383 O ASN A 389 2.256 -6.932 -4.260 1.00 0.00 O ATOM 384 CB ASN A 389 0.611 -9.393 -2.804 1.00 0.00 C ATOM 385 CG ASN A 389 0.579 -10.816 -2.237 1.00 0.00 C ATOM 386 OD1 ASN A 389 1.394 -11.164 -1.406 1.00 0.00 O ATOM 387 ND2 ASN A 389 -0.333 -11.663 -2.649 1.00 0.00 N ATOM 0 H ASN A 389 1.789 -7.163 -1.807 1.00 0.00 H new ATOM 0 HA ASN A 389 2.757 -9.772 -3.012 1.00 0.00 H new ATOM 0 HB2 ASN A 389 0.080 -8.714 -2.137 1.00 0.00 H new ATOM 0 HB3 ASN A 389 0.097 -9.363 -3.765 1.00 0.00 H new ATOM 0 HD21 ASN A 389 -0.357 -12.610 -2.272 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -1.019 -11.374 -3.347 1.00 0.00 H new ATOM 394 N PRO A 390 2.297 -8.853 -5.388 1.00 0.00 N ATOM 395 CA PRO A 390 2.436 -8.174 -6.699 1.00 0.00 C ATOM 396 C PRO A 390 1.122 -7.469 -7.084 1.00 0.00 C ATOM 397 O PRO A 390 1.146 -6.433 -7.701 1.00 0.00 O ATOM 398 CB PRO A 390 2.750 -9.312 -7.669 1.00 0.00 C ATOM 399 CG PRO A 390 2.190 -10.537 -7.023 1.00 0.00 C ATOM 400 CD PRO A 390 2.264 -10.320 -5.533 1.00 0.00 C ATOM 0 HA PRO A 390 3.205 -7.401 -6.698 1.00 0.00 H new ATOM 0 HB2 PRO A 390 2.295 -9.137 -8.644 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.824 -9.407 -7.831 1.00 0.00 H new ATOM 0 HG2 PRO A 390 1.160 -10.703 -7.338 1.00 0.00 H new ATOM 0 HG3 PRO A 390 2.758 -11.421 -7.313 1.00 0.00 H new ATOM 0 HD2 PRO A 390 1.403 -10.752 -5.023 1.00 0.00 H new ATOM 0 HD3 PRO A 390 3.153 -10.784 -5.106 1.00 0.00 H new ATOM 408 N VAL A 391 -0.019 -8.023 -6.720 1.00 0.00 N ATOM 409 CA VAL A 391 -1.331 -7.370 -7.056 1.00 0.00 C ATOM 410 C VAL A 391 -1.866 -6.528 -5.871 1.00 0.00 C ATOM 411 O VAL A 391 -2.658 -5.627 -6.069 1.00 0.00 O ATOM 412 CB VAL A 391 -2.294 -8.517 -7.384 1.00 0.00 C ATOM 413 CG1 VAL A 391 -3.660 -7.953 -7.784 1.00 0.00 C ATOM 414 CG2 VAL A 391 -1.729 -9.338 -8.547 1.00 0.00 C ATOM 0 H VAL A 391 -0.096 -8.900 -6.204 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.222 -6.680 -7.893 1.00 0.00 H new ATOM 0 HB VAL A 391 -2.408 -9.150 -6.504 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -4.339 -8.774 -8.016 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -4.067 -7.367 -6.960 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -3.548 -7.316 -8.662 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -2.412 -10.154 -8.782 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -1.614 -8.698 -9.422 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -0.758 -9.747 -8.266 1.00 0.00 H new ATOM 424 N HIS A 392 -1.460 -6.812 -4.646 1.00 0.00 N ATOM 425 CA HIS A 392 -1.975 -6.017 -3.466 1.00 0.00 C ATOM 426 C HIS A 392 -1.553 -4.542 -3.593 1.00 0.00 C ATOM 427 O HIS A 392 -2.312 -3.652 -3.253 1.00 0.00 O ATOM 428 CB HIS A 392 -1.339 -6.681 -2.225 1.00 0.00 C ATOM 429 CG HIS A 392 -1.532 -5.841 -0.992 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.622 -5.986 -0.150 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.750 -4.866 -0.437 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.463 -5.119 0.867 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.335 -4.412 0.740 1.00 0.00 N ATOM 0 H HIS A 392 -0.800 -7.553 -4.412 1.00 0.00 H new ATOM 0 HA HIS A 392 -3.063 -6.020 -3.404 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -1.782 -7.665 -2.070 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.274 -6.835 -2.399 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.180 -4.504 -0.850 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -3.160 -5.008 1.684 1.00 0.00 H new ATOM 0 HE2 HIS A 392 -0.980 -3.694 1.371 1.00 0.00 H new ATOM 441 N PHE A 393 -0.369 -4.269 -4.105 1.00 0.00 N ATOM 442 CA PHE A 393 0.048 -2.833 -4.274 1.00 0.00 C ATOM 443 C PHE A 393 -0.942 -2.117 -5.208 1.00 0.00 C ATOM 444 O PHE A 393 -1.114 -0.916 -5.123 1.00 0.00 O ATOM 445 CB PHE A 393 1.456 -2.845 -4.891 1.00 0.00 C ATOM 446 CG PHE A 393 2.483 -3.008 -3.796 1.00 0.00 C ATOM 447 CD1 PHE A 393 2.606 -2.017 -2.785 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.323 -4.154 -3.774 1.00 0.00 C ATOM 449 CE1 PHE A 393 3.570 -2.171 -1.752 1.00 0.00 C ATOM 450 CE2 PHE A 393 4.288 -4.308 -2.743 1.00 0.00 C ATOM 451 CZ PHE A 393 4.411 -3.317 -1.732 1.00 0.00 C ATOM 0 H PHE A 393 0.314 -4.963 -4.408 1.00 0.00 H new ATOM 0 HA PHE A 393 0.053 -2.305 -3.321 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.543 -3.660 -5.610 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.634 -1.918 -5.436 1.00 0.00 H new ATOM 0 HD1 PHE A 393 1.967 -1.147 -2.802 1.00 0.00 H new ATOM 0 HD2 PHE A 393 3.228 -4.908 -4.541 1.00 0.00 H new ATOM 0 HE1 PHE A 393 3.663 -1.418 -0.983 1.00 0.00 H new ATOM 0 HE2 PHE A 393 4.928 -5.178 -2.728 1.00 0.00 H new ATOM 0 HZ PHE A 393 5.144 -3.435 -0.948 1.00 0.00 H new ATOM 461 N GLN A 394 -1.602 -2.842 -6.098 1.00 0.00 N ATOM 462 CA GLN A 394 -2.582 -2.164 -7.019 1.00 0.00 C ATOM 463 C GLN A 394 -3.893 -1.852 -6.274 1.00 0.00 C ATOM 464 O GLN A 394 -4.579 -0.903 -6.606 1.00 0.00 O ATOM 465 CB GLN A 394 -2.859 -3.132 -8.179 1.00 0.00 C ATOM 466 CG GLN A 394 -1.708 -3.071 -9.187 1.00 0.00 C ATOM 467 CD GLN A 394 -0.755 -4.239 -8.931 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.883 -5.280 -9.544 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.211 -4.111 -8.057 1.00 0.00 N ATOM 0 H GLN A 394 -1.506 -3.850 -6.223 1.00 0.00 H new ATOM 0 HA GLN A 394 -2.173 -1.222 -7.384 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.969 -4.148 -7.799 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.798 -2.870 -8.668 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -2.096 -3.119 -10.204 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -1.176 -2.124 -9.093 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.320 -3.238 -7.541 1.00 0.00 H new ATOM 0 HE22 GLN A 394 0.855 -4.885 -7.892 1.00 0.00 H new ATOM 478 N HIS A 395 -4.267 -2.653 -5.295 1.00 0.00 N ATOM 479 CA HIS A 395 -5.556 -2.383 -4.565 1.00 0.00 C ATOM 480 C HIS A 395 -5.372 -1.307 -3.481 1.00 0.00 C ATOM 481 O HIS A 395 -6.274 -0.530 -3.230 1.00 0.00 O ATOM 482 CB HIS A 395 -5.959 -3.704 -3.906 1.00 0.00 C ATOM 483 CG HIS A 395 -6.342 -4.701 -4.964 1.00 0.00 C ATOM 484 ND1 HIS A 395 -7.143 -5.798 -4.690 1.00 0.00 N ATOM 485 CD2 HIS A 395 -6.040 -4.781 -6.301 1.00 0.00 C ATOM 486 CE1 HIS A 395 -7.295 -6.485 -5.837 1.00 0.00 C ATOM 487 NE2 HIS A 395 -6.644 -5.909 -6.849 1.00 0.00 N ATOM 0 H HIS A 395 -3.745 -3.469 -4.974 1.00 0.00 H new ATOM 0 HA HIS A 395 -6.314 -2.018 -5.258 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -5.133 -4.091 -3.310 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.795 -3.542 -3.225 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.428 -4.077 -6.844 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -7.874 -7.392 -5.927 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -6.599 -6.227 -7.817 1.00 0.00 H new ATOM 496 N PHE A 396 -4.232 -1.262 -2.818 1.00 0.00 N ATOM 497 CA PHE A 396 -4.045 -0.238 -1.737 1.00 0.00 C ATOM 498 C PHE A 396 -2.742 0.550 -1.936 1.00 0.00 C ATOM 499 O PHE A 396 -1.719 -0.013 -2.279 1.00 0.00 O ATOM 500 CB PHE A 396 -3.973 -1.036 -0.428 1.00 0.00 C ATOM 501 CG PHE A 396 -5.197 -1.910 -0.276 1.00 0.00 C ATOM 502 CD1 PHE A 396 -5.261 -3.157 -0.953 1.00 0.00 C ATOM 503 CD2 PHE A 396 -6.279 -1.488 0.540 1.00 0.00 C ATOM 504 CE1 PHE A 396 -6.407 -3.984 -0.815 1.00 0.00 C ATOM 505 CE2 PHE A 396 -7.427 -2.314 0.679 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.491 -3.563 0.001 1.00 0.00 C ATOM 0 H PHE A 396 -3.437 -1.881 -2.977 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.858 0.489 -1.740 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -3.074 -1.653 -0.420 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -3.899 -0.353 0.418 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -4.437 -3.477 -1.574 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -6.230 -0.540 1.055 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -6.454 -4.932 -1.330 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -8.251 -1.994 1.299 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.363 -4.191 0.107 1.00 0.00 H new ATOM 516 N SER A 397 -2.768 1.849 -1.706 1.00 0.00 N ATOM 517 CA SER A 397 -1.523 2.664 -1.864 1.00 0.00 C ATOM 518 C SER A 397 -0.685 2.562 -0.590 1.00 0.00 C ATOM 519 O SER A 397 -1.147 2.065 0.420 1.00 0.00 O ATOM 520 CB SER A 397 -1.970 4.121 -2.078 1.00 0.00 C ATOM 521 OG SER A 397 -1.098 4.748 -3.009 1.00 0.00 O ATOM 0 H SER A 397 -3.595 2.372 -1.418 1.00 0.00 H new ATOM 0 HA SER A 397 -0.921 2.313 -2.702 1.00 0.00 H new ATOM 0 HB2 SER A 397 -2.995 4.148 -2.447 1.00 0.00 H new ATOM 0 HB3 SER A 397 -1.958 4.660 -1.131 1.00 0.00 H new ATOM 0 HG SER A 397 -1.576 4.905 -3.850 1.00 0.00 H new ATOM 527 N HIS A 398 0.538 3.031 -0.623 1.00 0.00 N ATOM 528 CA HIS A 398 1.398 2.967 0.591 1.00 0.00 C ATOM 529 C HIS A 398 2.290 4.214 0.649 1.00 0.00 C ATOM 530 O HIS A 398 2.599 4.785 -0.380 1.00 0.00 O ATOM 531 CB HIS A 398 2.253 1.706 0.416 1.00 0.00 C ATOM 532 CG HIS A 398 1.385 0.471 0.437 1.00 0.00 C ATOM 533 ND1 HIS A 398 0.810 -0.050 -0.713 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.017 -0.377 1.456 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.137 -1.165 -0.365 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.231 -1.412 0.947 1.00 0.00 N ATOM 0 H HIS A 398 0.975 3.455 -1.441 1.00 0.00 H new ATOM 0 HA HIS A 398 0.817 2.932 1.513 1.00 0.00 H new ATOM 0 HB2 HIS A 398 2.799 1.758 -0.526 1.00 0.00 H new ATOM 0 HB3 HIS A 398 2.995 1.649 1.212 1.00 0.00 H new ATOM 0 HD1 HIS A 398 0.883 0.340 -1.653 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.294 -0.260 2.493 1.00 0.00 H new ATOM 0 HE1 HIS A 398 -0.411 -1.784 -1.060 1.00 0.00 H new ATOM 544 N PRO A 399 2.700 4.599 1.835 1.00 0.00 N ATOM 545 CA PRO A 399 3.585 5.784 1.973 1.00 0.00 C ATOM 546 C PRO A 399 4.888 5.507 1.211 1.00 0.00 C ATOM 547 O PRO A 399 5.409 4.408 1.263 1.00 0.00 O ATOM 548 CB PRO A 399 3.794 5.898 3.488 1.00 0.00 C ATOM 549 CG PRO A 399 3.526 4.524 3.999 1.00 0.00 C ATOM 550 CD PRO A 399 2.419 3.985 3.136 1.00 0.00 C ATOM 0 HA PRO A 399 3.185 6.712 1.564 1.00 0.00 H new ATOM 0 HB2 PRO A 399 4.807 6.221 3.727 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.115 6.627 3.930 1.00 0.00 H new ATOM 0 HG2 PRO A 399 4.417 3.899 3.931 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.231 4.546 5.048 1.00 0.00 H new ATOM 0 HD2 PRO A 399 2.439 2.896 3.083 1.00 0.00 H new ATOM 0 HD3 PRO A 399 1.436 4.267 3.514 1.00 0.00 H new ATOM 558 N GLY A 400 5.403 6.469 0.477 1.00 0.00 N ATOM 559 CA GLY A 400 6.647 6.213 -0.305 1.00 0.00 C ATOM 560 C GLY A 400 6.315 5.961 -1.798 1.00 0.00 C ATOM 561 O GLY A 400 7.214 5.776 -2.595 1.00 0.00 O ATOM 0 H GLY A 400 5.017 7.409 0.389 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.320 7.066 -0.216 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.170 5.350 0.107 1.00 0.00 H new ATOM 565 N ASP A 401 5.048 5.972 -2.201 1.00 0.00 N ATOM 566 CA ASP A 401 4.720 5.758 -3.638 1.00 0.00 C ATOM 567 C ASP A 401 4.167 7.061 -4.209 1.00 0.00 C ATOM 568 O ASP A 401 3.912 7.998 -3.475 1.00 0.00 O ATOM 569 CB ASP A 401 3.645 4.666 -3.663 1.00 0.00 C ATOM 570 CG ASP A 401 3.840 3.782 -4.897 1.00 0.00 C ATOM 571 OD1 ASP A 401 3.887 4.325 -5.988 1.00 0.00 O ATOM 572 OD2 ASP A 401 3.935 2.576 -4.731 1.00 0.00 O ATOM 0 H ASP A 401 4.245 6.120 -1.590 1.00 0.00 H new ATOM 0 HA ASP A 401 5.588 5.465 -4.229 1.00 0.00 H new ATOM 0 HB2 ASP A 401 3.705 4.062 -2.758 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.653 5.118 -3.680 1.00 0.00 H new ATOM 577 N SER A 402 3.970 7.138 -5.502 1.00 0.00 N ATOM 578 CA SER A 402 3.419 8.406 -6.083 1.00 0.00 C ATOM 579 C SER A 402 1.908 8.520 -5.827 1.00 0.00 C ATOM 580 O SER A 402 1.367 9.610 -5.853 1.00 0.00 O ATOM 581 CB SER A 402 3.699 8.356 -7.591 1.00 0.00 C ATOM 582 OG SER A 402 4.019 7.026 -7.973 1.00 0.00 O ATOM 0 H SER A 402 4.162 6.393 -6.172 1.00 0.00 H new ATOM 0 HA SER A 402 3.887 9.275 -5.620 1.00 0.00 H new ATOM 0 HB2 SER A 402 2.827 8.704 -8.145 1.00 0.00 H new ATOM 0 HB3 SER A 402 4.523 9.025 -7.840 1.00 0.00 H new ATOM 0 HG SER A 402 4.196 6.996 -8.936 1.00 0.00 H new ATOM 588 N ASP A 403 1.200 7.420 -5.622 1.00 0.00 N ATOM 589 CA ASP A 403 -0.289 7.530 -5.419 1.00 0.00 C ATOM 590 C ASP A 403 -0.716 7.485 -3.935 1.00 0.00 C ATOM 591 O ASP A 403 -1.899 7.518 -3.658 1.00 0.00 O ATOM 592 CB ASP A 403 -0.894 6.333 -6.168 1.00 0.00 C ATOM 593 CG ASP A 403 -0.501 6.394 -7.647 1.00 0.00 C ATOM 594 OD1 ASP A 403 0.602 5.977 -7.965 1.00 0.00 O ATOM 595 OD2 ASP A 403 -1.309 6.857 -8.433 1.00 0.00 O ATOM 0 H ASP A 403 1.580 6.474 -5.587 1.00 0.00 H new ATOM 0 HA ASP A 403 -0.637 8.494 -5.789 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -0.542 5.401 -5.727 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -1.980 6.342 -6.070 1.00 0.00 H new ATOM 600 N TYR A 404 0.199 7.395 -2.975 1.00 0.00 N ATOM 601 CA TYR A 404 -0.232 7.341 -1.516 1.00 0.00 C ATOM 602 C TYR A 404 -1.272 8.431 -1.211 1.00 0.00 C ATOM 603 O TYR A 404 -1.143 9.558 -1.649 1.00 0.00 O ATOM 604 CB TYR A 404 1.035 7.573 -0.677 1.00 0.00 C ATOM 605 CG TYR A 404 0.723 7.369 0.790 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.079 6.179 1.226 1.00 0.00 C ATOM 607 CD2 TYR A 404 1.079 8.370 1.734 1.00 0.00 C ATOM 608 CE1 TYR A 404 -0.209 5.991 2.606 1.00 0.00 C ATOM 609 CE2 TYR A 404 0.792 8.181 3.112 1.00 0.00 C ATOM 610 CZ TYR A 404 0.149 6.993 3.548 1.00 0.00 C ATOM 611 OH TYR A 404 -0.130 6.810 4.888 1.00 0.00 O ATOM 0 H TYR A 404 1.206 7.357 -3.132 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.694 6.381 -1.286 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.821 6.885 -0.990 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.411 8.583 -0.841 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.192 5.418 0.509 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.568 9.275 1.403 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -0.699 5.088 2.938 1.00 0.00 H new ATOM 0 HE2 TYR A 404 1.063 8.942 3.829 1.00 0.00 H new ATOM 0 HH TYR A 404 0.181 7.588 5.396 1.00 0.00 H new