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 140:sc= 0.744 USER MOD Set 1.2: A 385 CYS SG : rot 125:sc= -1.72 USER MOD Set 1.3: A 392 HIS : no HE2:sc= -0.0931 K(o=-1.5,f=-2.5) USER MOD Set 1.4: A 398 HIS : no HE2:sc= -0.383 K(o=-1.5,f=-2.1) USER MOD Set 2.1: A 380 MET CE :methyl -115:sc= -0.544 (180deg=-3.91!) USER MOD Set 2.2: A 381 TYR OH : rot 180: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 180:sc= 0 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= -0.191 K(o=-0.19,f=-2.2!) USER MOD Single : A 394 GLN : amide:sc= -1.99 K(o=-2,f=-2.6!) USER MOD Single : A 395 HIS : no HD1:sc= -0.0644 X(o=-0.064,f=0) USER MOD Single : A 397 SER OG : rot 160:sc= -3.06! 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 -4.351 4.956 -11.287 1.00 0.00 N ATOM 138 CA VAL A 374 -5.454 5.565 -10.495 1.00 0.00 C ATOM 139 C VAL A 374 -4.972 5.916 -9.075 1.00 0.00 C ATOM 140 O VAL A 374 -3.977 5.394 -8.608 1.00 0.00 O ATOM 141 CB VAL A 374 -6.542 4.480 -10.450 1.00 0.00 C ATOM 142 CG1 VAL A 374 -5.999 3.210 -9.778 1.00 0.00 C ATOM 143 CG2 VAL A 374 -7.754 4.999 -9.668 1.00 0.00 C ATOM 0 HA VAL A 374 -5.817 6.494 -10.934 1.00 0.00 H new ATOM 0 HB VAL A 374 -6.842 4.238 -11.470 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -6.780 2.450 -9.753 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -5.146 2.835 -10.344 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -5.686 3.442 -8.760 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -8.524 4.228 -9.637 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -7.451 5.250 -8.652 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -8.150 5.888 -10.159 1.00 0.00 H new ATOM 153 N LYS A 375 -5.683 6.778 -8.381 1.00 0.00 N ATOM 154 CA LYS A 375 -5.269 7.134 -6.981 1.00 0.00 C ATOM 155 C LYS A 375 -5.736 6.019 -6.031 1.00 0.00 C ATOM 156 O LYS A 375 -6.865 6.011 -5.575 1.00 0.00 O ATOM 157 CB LYS A 375 -5.951 8.469 -6.642 1.00 0.00 C ATOM 158 CG LYS A 375 -5.127 9.617 -7.233 1.00 0.00 C ATOM 159 CD LYS A 375 -6.008 10.862 -7.393 1.00 0.00 C ATOM 160 CE LYS A 375 -5.762 11.496 -8.766 1.00 0.00 C ATOM 161 NZ LYS A 375 -4.503 12.276 -8.611 1.00 0.00 N ATOM 0 H LYS A 375 -6.524 7.246 -8.719 1.00 0.00 H new ATOM 0 HA LYS A 375 -4.188 7.233 -6.883 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -6.964 8.487 -7.045 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -6.036 8.584 -5.561 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -4.280 9.841 -6.584 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -4.718 9.323 -8.200 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -7.059 10.591 -7.290 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -5.785 11.581 -6.605 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -5.662 10.735 -9.540 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -6.592 12.140 -9.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -4.269 12.740 -9.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -4.630 12.997 -7.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -3.729 11.636 -8.340 1.00 0.00 H new ATOM 175 N ARG A 376 -4.869 5.071 -5.747 1.00 0.00 N ATOM 176 CA ARG A 376 -5.268 3.948 -4.840 1.00 0.00 C ATOM 177 C ARG A 376 -5.468 4.456 -3.409 1.00 0.00 C ATOM 178 O ARG A 376 -4.894 5.450 -3.009 1.00 0.00 O ATOM 179 CB ARG A 376 -4.164 2.880 -4.898 1.00 0.00 C ATOM 180 CG ARG A 376 -4.627 1.708 -5.776 1.00 0.00 C ATOM 181 CD ARG A 376 -5.870 1.045 -5.160 1.00 0.00 C ATOM 182 NE ARG A 376 -7.026 1.486 -6.003 1.00 0.00 N ATOM 183 CZ ARG A 376 -7.184 1.042 -7.240 1.00 0.00 C ATOM 184 NH1 ARG A 376 -6.321 0.217 -7.788 1.00 0.00 N ATOM 185 NH2 ARG A 376 -8.224 1.426 -7.935 1.00 0.00 N ATOM 0 H ARG A 376 -3.913 5.028 -6.101 1.00 0.00 H new ATOM 0 HA ARG A 376 -6.216 3.519 -5.163 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -3.248 3.311 -5.302 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -3.933 2.526 -3.893 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -4.855 2.064 -6.781 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -3.825 0.976 -5.872 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -5.776 -0.041 -5.162 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -6.003 1.351 -4.122 1.00 0.00 H new ATOM 0 HE ARG A 376 -7.705 2.142 -5.617 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -5.507 -0.095 -7.258 1.00 0.00 H new ATOM 0 HH12 ARG A 376 -6.465 -0.111 -8.743 1.00 0.00 H new ATOM 0 HH21 ARG A 376 -8.906 2.063 -7.523 1.00 0.00 H new ATOM 0 HH22 ARG A 376 -8.353 1.088 -8.889 1.00 0.00 H new ATOM 199 N THR A 377 -6.292 3.777 -2.640 1.00 0.00 N ATOM 200 CA THR A 377 -6.543 4.219 -1.234 1.00 0.00 C ATOM 201 C THR A 377 -5.376 3.775 -0.344 1.00 0.00 C ATOM 202 O THR A 377 -4.840 2.701 -0.521 1.00 0.00 O ATOM 203 CB THR A 377 -7.877 3.562 -0.813 1.00 0.00 C ATOM 204 OG1 THR A 377 -8.338 4.163 0.388 1.00 0.00 O ATOM 205 CG2 THR A 377 -7.704 2.052 -0.594 1.00 0.00 C ATOM 0 H THR A 377 -6.798 2.939 -2.928 1.00 0.00 H new ATOM 0 HA THR A 377 -6.614 5.303 -1.140 1.00 0.00 H new ATOM 0 HB THR A 377 -8.603 3.713 -1.612 1.00 0.00 H new ATOM 0 HG1 THR A 377 -9.185 3.749 0.657 1.00 0.00 H new ATOM 0 HG21 THR A 377 -8.658 1.616 -0.299 1.00 0.00 H new ATOM 0 HG22 THR A 377 -7.363 1.587 -1.519 1.00 0.00 H new ATOM 0 HG23 THR A 377 -6.968 1.880 0.191 1.00 0.00 H new ATOM 213 N SER A 378 -4.987 4.582 0.615 1.00 0.00 N ATOM 214 CA SER A 378 -3.842 4.180 1.512 1.00 0.00 C ATOM 215 C SER A 378 -4.157 2.829 2.170 1.00 0.00 C ATOM 216 O SER A 378 -5.313 2.472 2.316 1.00 0.00 O ATOM 217 CB SER A 378 -3.715 5.275 2.583 1.00 0.00 C ATOM 218 OG SER A 378 -4.933 5.363 3.311 1.00 0.00 O ATOM 0 H SER A 378 -5.403 5.491 0.818 1.00 0.00 H new ATOM 0 HA SER A 378 -2.913 4.076 0.952 1.00 0.00 H new ATOM 0 HB2 SER A 378 -2.890 5.046 3.258 1.00 0.00 H new ATOM 0 HB3 SER A 378 -3.487 6.233 2.115 1.00 0.00 H new ATOM 0 HG SER A 378 -4.855 6.059 3.996 1.00 0.00 H new ATOM 224 N CYS A 379 -3.159 2.075 2.572 1.00 0.00 N ATOM 225 CA CYS A 379 -3.452 0.748 3.228 1.00 0.00 C ATOM 226 C CYS A 379 -3.849 0.957 4.698 1.00 0.00 C ATOM 227 O CYS A 379 -3.496 1.954 5.300 1.00 0.00 O ATOM 228 CB CYS A 379 -2.156 -0.071 3.148 1.00 0.00 C ATOM 229 SG CYS A 379 -2.552 -1.810 2.857 1.00 0.00 S ATOM 0 H CYS A 379 -2.171 2.310 2.479 1.00 0.00 H new ATOM 0 HA CYS A 379 -4.277 0.238 2.731 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.524 0.308 2.345 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.591 0.033 4.074 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.700 -2.314 2.014 1.00 0.00 H new ATOM 234 N MET A 380 -4.577 0.026 5.286 1.00 0.00 N ATOM 235 CA MET A 380 -4.981 0.196 6.730 1.00 0.00 C ATOM 236 C MET A 380 -3.737 0.338 7.629 1.00 0.00 C ATOM 237 O MET A 380 -3.757 1.076 8.597 1.00 0.00 O ATOM 238 CB MET A 380 -5.797 -1.057 7.124 1.00 0.00 C ATOM 239 CG MET A 380 -4.922 -2.316 7.056 1.00 0.00 C ATOM 240 SD MET A 380 -5.886 -3.747 7.605 1.00 0.00 S ATOM 241 CE MET A 380 -5.449 -4.856 6.242 1.00 0.00 C ATOM 0 H MET A 380 -4.904 -0.830 4.838 1.00 0.00 H new ATOM 0 HA MET A 380 -5.576 1.100 6.859 1.00 0.00 H new ATOM 0 HB2 MET A 380 -6.193 -0.937 8.132 1.00 0.00 H new ATOM 0 HB3 MET A 380 -6.652 -1.165 6.456 1.00 0.00 H new ATOM 0 HG2 MET A 380 -4.567 -2.471 6.037 1.00 0.00 H new ATOM 0 HG3 MET A 380 -4.040 -2.194 7.685 1.00 0.00 H new ATOM 0 HE1 MET A 380 -6.341 -5.083 5.658 1.00 0.00 H new ATOM 0 HE2 MET A 380 -4.709 -4.373 5.603 1.00 0.00 H new ATOM 0 HE3 MET A 380 -5.033 -5.780 6.644 1.00 0.00 H new ATOM 251 N TYR A 381 -2.656 -0.358 7.324 1.00 0.00 N ATOM 252 CA TYR A 381 -1.429 -0.238 8.190 1.00 0.00 C ATOM 253 C TYR A 381 -0.766 1.132 7.980 1.00 0.00 C ATOM 254 O TYR A 381 -0.302 1.743 8.925 1.00 0.00 O ATOM 255 CB TYR A 381 -0.473 -1.366 7.769 1.00 0.00 C ATOM 256 CG TYR A 381 -1.144 -2.699 7.999 1.00 0.00 C ATOM 257 CD1 TYR A 381 -1.302 -3.197 9.321 1.00 0.00 C ATOM 258 CD2 TYR A 381 -1.621 -3.454 6.893 1.00 0.00 C ATOM 259 CE1 TYR A 381 -1.939 -4.449 9.537 1.00 0.00 C ATOM 260 CE2 TYR A 381 -2.255 -4.707 7.110 1.00 0.00 C ATOM 261 CZ TYR A 381 -2.416 -5.204 8.431 1.00 0.00 C ATOM 262 OH TYR A 381 -3.035 -6.419 8.641 1.00 0.00 O ATOM 0 H TYR A 381 -2.571 -0.991 6.529 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.685 -0.322 9.246 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.204 -1.257 6.718 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.452 -1.308 8.342 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -0.938 -2.624 10.161 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -1.502 -3.076 5.889 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -2.061 -4.827 10.541 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -2.615 -5.282 6.270 1.00 0.00 H new ATOM 0 HH TYR A 381 -3.301 -6.804 7.780 1.00 0.00 H new ATOM 272 N GLY A 382 -0.725 1.630 6.761 1.00 0.00 N ATOM 273 CA GLY A 382 -0.101 2.965 6.521 1.00 0.00 C ATOM 274 C GLY A 382 1.427 2.825 6.455 1.00 0.00 C ATOM 275 O GLY A 382 1.989 2.665 5.389 1.00 0.00 O ATOM 0 H GLY A 382 -1.096 1.168 5.931 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.476 3.389 5.590 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.377 3.654 7.319 1.00 0.00 H new ATOM 279 N ALA A 383 2.107 2.882 7.582 1.00 0.00 N ATOM 280 CA ALA A 383 3.601 2.752 7.564 1.00 0.00 C ATOM 281 C ALA A 383 4.075 1.362 8.043 1.00 0.00 C ATOM 282 O ALA A 383 5.266 1.110 8.074 1.00 0.00 O ATOM 283 CB ALA A 383 4.115 3.839 8.514 1.00 0.00 C ATOM 0 H ALA A 383 1.694 3.012 8.505 1.00 0.00 H new ATOM 0 HA ALA A 383 3.982 2.864 6.549 1.00 0.00 H new ATOM 0 HB1 ALA A 383 5.204 3.804 8.552 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.795 4.817 8.155 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.712 3.670 9.513 1.00 0.00 H new ATOM 289 N ASN A 384 3.186 0.458 8.422 1.00 0.00 N ATOM 290 CA ASN A 384 3.653 -0.881 8.896 1.00 0.00 C ATOM 291 C ASN A 384 3.040 -2.045 8.083 1.00 0.00 C ATOM 292 O ASN A 384 3.115 -3.182 8.510 1.00 0.00 O ATOM 293 CB ASN A 384 3.184 -0.951 10.348 1.00 0.00 C ATOM 294 CG ASN A 384 3.933 0.098 11.179 1.00 0.00 C ATOM 295 OD1 ASN A 384 5.107 -0.058 11.450 1.00 0.00 O ATOM 296 ND2 ASN A 384 3.305 1.169 11.599 1.00 0.00 N ATOM 0 H ASN A 384 2.175 0.594 8.421 1.00 0.00 H new ATOM 0 HA ASN A 384 4.732 -0.984 8.781 1.00 0.00 H new ATOM 0 HB2 ASN A 384 2.110 -0.775 10.403 1.00 0.00 H new ATOM 0 HB3 ASN A 384 3.365 -1.947 10.752 1.00 0.00 H new ATOM 0 HD21 ASN A 384 3.802 1.868 12.151 1.00 0.00 H new ATOM 0 HD22 ASN A 384 2.319 1.304 11.374 1.00 0.00 H new ATOM 303 N CYS A 385 2.423 -1.797 6.935 1.00 0.00 N ATOM 304 CA CYS A 385 1.808 -2.932 6.144 1.00 0.00 C ATOM 305 C CYS A 385 2.806 -4.099 5.968 1.00 0.00 C ATOM 306 O CYS A 385 4.006 -3.901 5.957 1.00 0.00 O ATOM 307 CB CYS A 385 1.432 -2.353 4.764 1.00 0.00 C ATOM 308 SG CYS A 385 0.534 -3.601 3.807 1.00 0.00 S ATOM 0 H CYS A 385 2.320 -0.872 6.518 1.00 0.00 H new ATOM 0 HA CYS A 385 0.938 -3.330 6.667 1.00 0.00 H new ATOM 0 HB2 CYS A 385 0.816 -1.462 4.888 1.00 0.00 H new ATOM 0 HB3 CYS A 385 2.331 -2.047 4.229 1.00 0.00 H new ATOM 0 HG CYS A 385 -0.606 -3.112 3.418 1.00 0.00 H new ATOM 313 N TYR A 386 2.308 -5.309 5.820 1.00 0.00 N ATOM 314 CA TYR A 386 3.223 -6.490 5.634 1.00 0.00 C ATOM 315 C TYR A 386 3.291 -6.931 4.141 1.00 0.00 C ATOM 316 O TYR A 386 4.304 -7.440 3.708 1.00 0.00 O ATOM 317 CB TYR A 386 2.639 -7.611 6.524 1.00 0.00 C ATOM 318 CG TYR A 386 1.317 -8.097 5.965 1.00 0.00 C ATOM 319 CD1 TYR A 386 1.302 -8.974 4.849 1.00 0.00 C ATOM 320 CD2 TYR A 386 0.093 -7.667 6.545 1.00 0.00 C ATOM 321 CE1 TYR A 386 0.072 -9.420 4.310 1.00 0.00 C ATOM 322 CE2 TYR A 386 -1.142 -8.113 6.005 1.00 0.00 C ATOM 323 CZ TYR A 386 -1.153 -8.990 4.886 1.00 0.00 C ATOM 324 OH TYR A 386 -2.354 -9.421 4.361 1.00 0.00 O ATOM 0 H TYR A 386 1.312 -5.530 5.820 1.00 0.00 H new ATOM 0 HA TYR A 386 4.248 -6.247 5.916 1.00 0.00 H new ATOM 0 HB2 TYR A 386 3.343 -8.441 6.583 1.00 0.00 H new ATOM 0 HB3 TYR A 386 2.497 -7.241 7.539 1.00 0.00 H new ATOM 0 HD1 TYR A 386 2.233 -9.302 4.410 1.00 0.00 H new ATOM 0 HD2 TYR A 386 0.102 -7.002 7.396 1.00 0.00 H new ATOM 0 HE1 TYR A 386 0.065 -10.087 3.461 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -2.073 -7.786 6.444 1.00 0.00 H new ATOM 0 HH TYR A 386 -3.093 -9.033 4.874 1.00 0.00 H new ATOM 334 N ARG A 387 2.218 -6.722 3.369 1.00 0.00 N ATOM 335 CA ARG A 387 2.152 -7.088 1.900 1.00 0.00 C ATOM 336 C ARG A 387 3.124 -8.200 1.453 1.00 0.00 C ATOM 337 O ARG A 387 4.314 -7.981 1.317 1.00 0.00 O ATOM 338 CB ARG A 387 2.447 -5.786 1.140 1.00 0.00 C ATOM 339 CG ARG A 387 3.763 -5.169 1.625 1.00 0.00 C ATOM 340 CD ARG A 387 3.464 -4.041 2.615 1.00 0.00 C ATOM 341 NE ARG A 387 4.786 -3.393 2.882 1.00 0.00 N ATOM 342 CZ ARG A 387 5.319 -2.534 2.027 1.00 0.00 C ATOM 343 NH1 ARG A 387 4.730 -2.242 0.890 1.00 0.00 N ATOM 344 NH2 ARG A 387 6.461 -1.963 2.312 1.00 0.00 N ATOM 0 H ARG A 387 1.359 -6.297 3.719 1.00 0.00 H new ATOM 0 HA ARG A 387 1.168 -7.507 1.690 1.00 0.00 H new ATOM 0 HB2 ARG A 387 2.505 -5.987 0.070 1.00 0.00 H new ATOM 0 HB3 ARG A 387 1.631 -5.079 1.287 1.00 0.00 H new ATOM 0 HG2 ARG A 387 4.380 -5.931 2.101 1.00 0.00 H new ATOM 0 HG3 ARG A 387 4.330 -4.783 0.778 1.00 0.00 H new ATOM 0 HD2 ARG A 387 2.753 -3.328 2.197 1.00 0.00 H new ATOM 0 HD3 ARG A 387 3.023 -4.429 3.533 1.00 0.00 H new ATOM 0 HE ARG A 387 5.287 -3.618 3.741 1.00 0.00 H new ATOM 0 HH11 ARG A 387 3.841 -2.680 0.649 1.00 0.00 H new ATOM 0 HH12 ARG A 387 5.161 -1.577 0.248 1.00 0.00 H new ATOM 0 HH21 ARG A 387 6.935 -2.181 3.188 1.00 0.00 H new ATOM 0 HH22 ARG A 387 6.877 -1.300 1.658 1.00 0.00 H new ATOM 358 N LYS A 388 2.615 -9.384 1.172 1.00 0.00 N ATOM 359 CA LYS A 388 3.509 -10.484 0.685 1.00 0.00 C ATOM 360 C LYS A 388 3.351 -10.710 -0.843 1.00 0.00 C ATOM 361 O LYS A 388 4.053 -11.522 -1.417 1.00 0.00 O ATOM 362 CB LYS A 388 3.111 -11.739 1.482 1.00 0.00 C ATOM 363 CG LYS A 388 1.674 -12.174 1.146 1.00 0.00 C ATOM 364 CD LYS A 388 1.614 -13.704 1.010 1.00 0.00 C ATOM 365 CE LYS A 388 0.405 -14.252 1.778 1.00 0.00 C ATOM 366 NZ LYS A 388 0.923 -15.430 2.528 1.00 0.00 N ATOM 0 H LYS A 388 1.629 -9.631 1.259 1.00 0.00 H new ATOM 0 HA LYS A 388 4.559 -10.235 0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 388 3.802 -12.551 1.257 1.00 0.00 H new ATOM 0 HB3 LYS A 388 3.193 -11.537 2.550 1.00 0.00 H new ATOM 0 HG2 LYS A 388 0.991 -11.842 1.928 1.00 0.00 H new ATOM 0 HG3 LYS A 388 1.349 -11.704 0.218 1.00 0.00 H new ATOM 0 HD2 LYS A 388 1.543 -13.981 -0.042 1.00 0.00 H new ATOM 0 HD3 LYS A 388 2.532 -14.148 1.396 1.00 0.00 H new ATOM 0 HE2 LYS A 388 -0.005 -13.503 2.455 1.00 0.00 H new ATOM 0 HE3 LYS A 388 -0.397 -14.539 1.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 0.151 -15.858 3.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 1.300 -16.130 1.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 1.680 -15.126 3.173 1.00 0.00 H new ATOM 380 N ASN A 389 2.455 -9.997 -1.515 1.00 0.00 N ATOM 381 CA ASN A 389 2.292 -10.181 -2.989 1.00 0.00 C ATOM 382 C ASN A 389 2.321 -8.805 -3.679 1.00 0.00 C ATOM 383 O ASN A 389 2.048 -7.804 -3.044 1.00 0.00 O ATOM 384 CB ASN A 389 0.913 -10.828 -3.159 1.00 0.00 C ATOM 385 CG ASN A 389 1.054 -12.346 -3.350 1.00 0.00 C ATOM 386 OD1 ASN A 389 2.142 -12.884 -3.272 1.00 0.00 O ATOM 387 ND2 ASN A 389 -0.011 -13.072 -3.600 1.00 0.00 N ATOM 0 H ASN A 389 1.838 -9.301 -1.097 1.00 0.00 H new ATOM 0 HA ASN A 389 3.083 -10.790 -3.427 1.00 0.00 H new ATOM 0 HB2 ASN A 389 0.297 -10.621 -2.284 1.00 0.00 H new ATOM 0 HB3 ASN A 389 0.403 -10.393 -4.019 1.00 0.00 H new ATOM 0 HD21 ASN A 389 0.077 -14.080 -3.727 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -0.927 -12.628 -3.667 1.00 0.00 H new ATOM 394 N PRO A 390 2.644 -8.786 -4.954 1.00 0.00 N ATOM 395 CA PRO A 390 2.691 -7.499 -5.691 1.00 0.00 C ATOM 396 C PRO A 390 1.262 -7.009 -5.990 1.00 0.00 C ATOM 397 O PRO A 390 0.957 -5.847 -5.820 1.00 0.00 O ATOM 398 CB PRO A 390 3.434 -7.843 -6.978 1.00 0.00 C ATOM 399 CG PRO A 390 3.217 -9.310 -7.178 1.00 0.00 C ATOM 400 CD PRO A 390 2.993 -9.925 -5.819 1.00 0.00 C ATOM 0 HA PRO A 390 3.178 -6.700 -5.133 1.00 0.00 H new ATOM 0 HB2 PRO A 390 3.048 -7.270 -7.821 1.00 0.00 H new ATOM 0 HB3 PRO A 390 4.495 -7.610 -6.894 1.00 0.00 H new ATOM 0 HG2 PRO A 390 2.357 -9.486 -7.825 1.00 0.00 H new ATOM 0 HG3 PRO A 390 4.080 -9.762 -7.666 1.00 0.00 H new ATOM 0 HD2 PRO A 390 2.192 -10.664 -5.845 1.00 0.00 H new ATOM 0 HD3 PRO A 390 3.887 -10.436 -5.462 1.00 0.00 H new ATOM 408 N VAL A 391 0.380 -7.890 -6.436 1.00 0.00 N ATOM 409 CA VAL A 391 -1.046 -7.469 -6.747 1.00 0.00 C ATOM 410 C VAL A 391 -1.631 -6.628 -5.586 1.00 0.00 C ATOM 411 O VAL A 391 -2.422 -5.732 -5.811 1.00 0.00 O ATOM 412 CB VAL A 391 -1.855 -8.770 -6.937 1.00 0.00 C ATOM 413 CG1 VAL A 391 -3.336 -8.448 -7.173 1.00 0.00 C ATOM 414 CG2 VAL A 391 -1.318 -9.531 -8.153 1.00 0.00 C ATOM 0 H VAL A 391 0.581 -8.877 -6.598 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.086 -6.848 -7.642 1.00 0.00 H new ATOM 0 HB VAL A 391 -1.756 -9.377 -6.037 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -3.893 -9.375 -7.305 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -3.732 -7.906 -6.314 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -3.437 -7.834 -8.068 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -1.888 -10.450 -8.288 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -1.415 -8.909 -9.043 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -0.268 -9.776 -7.994 1.00 0.00 H new ATOM 424 N HIS A 392 -1.224 -6.883 -4.356 1.00 0.00 N ATOM 425 CA HIS A 392 -1.740 -6.061 -3.205 1.00 0.00 C ATOM 426 C HIS A 392 -1.285 -4.595 -3.376 1.00 0.00 C ATOM 427 O HIS A 392 -1.998 -3.682 -3.002 1.00 0.00 O ATOM 428 CB HIS A 392 -1.125 -6.689 -1.936 1.00 0.00 C ATOM 429 CG HIS A 392 -1.358 -5.807 -0.739 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.445 -5.965 0.106 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.642 -4.751 -0.240 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.350 -5.022 1.063 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.268 -4.257 0.897 1.00 0.00 N ATOM 0 H HIS A 392 -0.563 -7.618 -4.103 1.00 0.00 H new ATOM 0 HA HIS A 392 -2.829 -6.057 -3.149 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -1.564 -7.671 -1.761 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.055 -6.839 -2.080 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.181 -6.666 0.019 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.271 -4.362 -0.666 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -3.062 -4.900 1.866 1.00 0.00 H new ATOM 441 N PHE A 393 -0.124 -4.356 -3.967 1.00 0.00 N ATOM 442 CA PHE A 393 0.312 -2.934 -4.177 1.00 0.00 C ATOM 443 C PHE A 393 -0.679 -2.234 -5.116 1.00 0.00 C ATOM 444 O PHE A 393 -0.815 -1.025 -5.078 1.00 0.00 O ATOM 445 CB PHE A 393 1.706 -2.969 -4.821 1.00 0.00 C ATOM 446 CG PHE A 393 2.754 -3.116 -3.747 1.00 0.00 C ATOM 447 CD1 PHE A 393 3.156 -4.410 -3.323 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.339 -1.962 -3.162 1.00 0.00 C ATOM 449 CE1 PHE A 393 4.144 -4.550 -2.312 1.00 0.00 C ATOM 450 CE2 PHE A 393 4.326 -2.101 -2.152 1.00 0.00 C ATOM 451 CZ PHE A 393 4.729 -3.395 -1.726 1.00 0.00 C ATOM 0 H PHE A 393 0.523 -5.069 -4.304 1.00 0.00 H new ATOM 0 HA PHE A 393 0.342 -2.390 -3.233 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.772 -3.799 -5.524 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.879 -2.055 -5.389 1.00 0.00 H new ATOM 0 HD1 PHE A 393 2.711 -5.287 -3.769 1.00 0.00 H new ATOM 0 HD2 PHE A 393 3.033 -0.978 -3.486 1.00 0.00 H new ATOM 0 HE1 PHE A 393 4.450 -5.534 -1.989 1.00 0.00 H new ATOM 0 HE2 PHE A 393 4.771 -1.223 -1.707 1.00 0.00 H new ATOM 0 HZ PHE A 393 5.480 -3.501 -0.957 1.00 0.00 H new ATOM 461 N GLN A 394 -1.391 -2.977 -5.952 1.00 0.00 N ATOM 462 CA GLN A 394 -2.376 -2.308 -6.867 1.00 0.00 C ATOM 463 C GLN A 394 -3.699 -2.026 -6.129 1.00 0.00 C ATOM 464 O GLN A 394 -4.401 -1.100 -6.479 1.00 0.00 O ATOM 465 CB GLN A 394 -2.619 -3.275 -8.038 1.00 0.00 C ATOM 466 CG GLN A 394 -1.430 -3.227 -9.002 1.00 0.00 C ATOM 467 CD GLN A 394 -0.487 -4.397 -8.709 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.626 -5.457 -9.286 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.481 -4.253 -7.839 1.00 0.00 N ATOM 0 H GLN A 394 -1.331 -3.992 -6.035 1.00 0.00 H new ATOM 0 HA GLN A 394 -1.989 -1.351 -7.218 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.754 -4.289 -7.663 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.536 -3.004 -8.562 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -1.781 -3.279 -10.032 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -0.898 -2.282 -8.894 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.601 -3.365 -7.352 1.00 0.00 H new ATOM 0 HE22 GLN A 394 1.115 -5.029 -7.648 1.00 0.00 H new ATOM 478 N HIS A 395 -4.064 -2.822 -5.135 1.00 0.00 N ATOM 479 CA HIS A 395 -5.370 -2.572 -4.418 1.00 0.00 C ATOM 480 C HIS A 395 -5.225 -1.499 -3.318 1.00 0.00 C ATOM 481 O HIS A 395 -6.161 -0.766 -3.056 1.00 0.00 O ATOM 482 CB HIS A 395 -5.783 -3.913 -3.791 1.00 0.00 C ATOM 483 CG HIS A 395 -6.419 -4.785 -4.838 1.00 0.00 C ATOM 484 ND1 HIS A 395 -7.547 -5.550 -4.576 1.00 0.00 N ATOM 485 CD2 HIS A 395 -6.100 -5.027 -6.152 1.00 0.00 C ATOM 486 CE1 HIS A 395 -7.861 -6.209 -5.706 1.00 0.00 C ATOM 487 NE2 HIS A 395 -7.012 -5.927 -6.698 1.00 0.00 N ATOM 0 H HIS A 395 -3.525 -3.619 -4.796 1.00 0.00 H new ATOM 0 HA HIS A 395 -6.118 -2.200 -5.118 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -4.911 -4.412 -3.368 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.481 -3.743 -2.972 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.268 -4.586 -6.681 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -8.698 -6.885 -5.800 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -7.028 -6.292 -7.650 1.00 0.00 H new ATOM 496 N PHE A 396 -4.083 -1.397 -2.668 1.00 0.00 N ATOM 497 CA PHE A 396 -3.931 -0.361 -1.588 1.00 0.00 C ATOM 498 C PHE A 396 -2.636 0.442 -1.784 1.00 0.00 C ATOM 499 O PHE A 396 -1.624 -0.092 -2.195 1.00 0.00 O ATOM 500 CB PHE A 396 -3.864 -1.145 -0.272 1.00 0.00 C ATOM 501 CG PHE A 396 -5.099 -2.003 -0.110 1.00 0.00 C ATOM 502 CD1 PHE A 396 -5.141 -3.298 -0.691 1.00 0.00 C ATOM 503 CD2 PHE A 396 -6.213 -1.517 0.626 1.00 0.00 C ATOM 504 CE1 PHE A 396 -6.298 -4.109 -0.538 1.00 0.00 C ATOM 505 CE2 PHE A 396 -7.371 -2.329 0.780 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.412 -3.625 0.197 1.00 0.00 C ATOM 0 H PHE A 396 -3.261 -1.977 -2.835 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.756 0.351 -1.601 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -2.973 -1.772 -0.259 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -3.780 -0.454 0.567 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -4.293 -3.667 -1.249 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -6.181 -0.532 1.068 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -6.330 -5.094 -0.981 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -8.218 -1.961 1.339 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.291 -4.242 0.313 1.00 0.00 H new ATOM 516 N SER A 397 -2.663 1.726 -1.487 1.00 0.00 N ATOM 517 CA SER A 397 -1.436 2.568 -1.651 1.00 0.00 C ATOM 518 C SER A 397 -0.553 2.504 -0.396 1.00 0.00 C ATOM 519 O SER A 397 -0.984 2.083 0.660 1.00 0.00 O ATOM 520 CB SER A 397 -1.918 4.009 -1.876 1.00 0.00 C ATOM 521 OG SER A 397 -2.691 4.067 -3.068 1.00 0.00 O ATOM 0 H SER A 397 -3.483 2.223 -1.139 1.00 0.00 H new ATOM 0 HA SER A 397 -0.837 2.210 -2.488 1.00 0.00 H new ATOM 0 HB2 SER A 397 -2.514 4.342 -1.026 1.00 0.00 H new ATOM 0 HB3 SER A 397 -1.064 4.683 -1.950 1.00 0.00 H new ATOM 0 HG SER A 397 -3.259 4.865 -3.051 1.00 0.00 H new ATOM 527 N HIS A 398 0.687 2.915 -0.520 1.00 0.00 N ATOM 528 CA HIS A 398 1.620 2.879 0.642 1.00 0.00 C ATOM 529 C HIS A 398 2.485 4.142 0.654 1.00 0.00 C ATOM 530 O HIS A 398 2.636 4.788 -0.364 1.00 0.00 O ATOM 531 CB HIS A 398 2.494 1.640 0.424 1.00 0.00 C ATOM 532 CG HIS A 398 1.643 0.399 0.460 1.00 0.00 C ATOM 533 ND1 HIS A 398 1.327 -0.313 -0.687 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.045 -0.275 1.498 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.569 -1.362 -0.316 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.368 -1.388 1.004 1.00 0.00 N ATOM 0 H HIS A 398 1.092 3.276 -1.384 1.00 0.00 H new ATOM 0 HA HIS A 398 1.090 2.837 1.593 1.00 0.00 H new ATOM 0 HB2 HIS A 398 3.008 1.711 -0.535 1.00 0.00 H new ATOM 0 HB3 HIS A 398 3.263 1.587 1.195 1.00 0.00 H new ATOM 0 HD1 HIS A 398 1.616 -0.084 -1.638 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.093 0.014 2.538 1.00 0.00 H new ATOM 0 HE1 HIS A 398 0.171 -2.094 -1.003 1.00 0.00 H new ATOM 544 N PRO A 399 3.043 4.462 1.802 1.00 0.00 N ATOM 545 CA PRO A 399 3.909 5.666 1.906 1.00 0.00 C ATOM 546 C PRO A 399 5.117 5.472 0.975 1.00 0.00 C ATOM 547 O PRO A 399 5.668 4.390 0.898 1.00 0.00 O ATOM 548 CB PRO A 399 4.306 5.692 3.387 1.00 0.00 C ATOM 549 CG PRO A 399 4.151 4.277 3.830 1.00 0.00 C ATOM 550 CD PRO A 399 2.957 3.751 3.084 1.00 0.00 C ATOM 0 HA PRO A 399 3.438 6.603 1.610 1.00 0.00 H new ATOM 0 HB2 PRO A 399 5.330 6.041 3.519 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.665 6.362 3.960 1.00 0.00 H new ATOM 0 HG2 PRO A 399 5.044 3.695 3.602 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.998 4.218 4.908 1.00 0.00 H new ATOM 0 HD2 PRO A 399 3.005 2.670 2.952 1.00 0.00 H new ATOM 0 HD3 PRO A 399 2.025 3.967 3.606 1.00 0.00 H new ATOM 558 N GLY A 400 5.503 6.483 0.229 1.00 0.00 N ATOM 559 CA GLY A 400 6.636 6.306 -0.729 1.00 0.00 C ATOM 560 C GLY A 400 6.097 6.140 -2.174 1.00 0.00 C ATOM 561 O GLY A 400 6.872 6.071 -3.112 1.00 0.00 O ATOM 0 H GLY A 400 5.085 7.413 0.244 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.302 7.167 -0.679 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.224 5.432 -0.450 1.00 0.00 H new ATOM 565 N ASP A 401 4.784 6.103 -2.378 1.00 0.00 N ATOM 566 CA ASP A 401 4.237 5.978 -3.756 1.00 0.00 C ATOM 567 C ASP A 401 3.504 7.276 -4.100 1.00 0.00 C ATOM 568 O ASP A 401 2.858 7.861 -3.249 1.00 0.00 O ATOM 569 CB ASP A 401 3.259 4.802 -3.712 1.00 0.00 C ATOM 570 CG ASP A 401 3.343 4.016 -5.023 1.00 0.00 C ATOM 571 OD1 ASP A 401 3.294 4.642 -6.070 1.00 0.00 O ATOM 572 OD2 ASP A 401 3.456 2.803 -4.959 1.00 0.00 O ATOM 0 H ASP A 401 4.082 6.155 -1.640 1.00 0.00 H new ATOM 0 HA ASP A 401 5.009 5.809 -4.507 1.00 0.00 H new ATOM 0 HB2 ASP A 401 3.495 4.151 -2.870 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.243 5.166 -3.559 1.00 0.00 H new ATOM 577 N SER A 402 3.611 7.755 -5.318 1.00 0.00 N ATOM 578 CA SER A 402 2.922 9.050 -5.673 1.00 0.00 C ATOM 579 C SER A 402 1.429 9.039 -5.291 1.00 0.00 C ATOM 580 O SER A 402 0.849 10.089 -5.089 1.00 0.00 O ATOM 581 CB SER A 402 3.072 9.229 -7.191 1.00 0.00 C ATOM 582 OG SER A 402 4.432 9.508 -7.500 1.00 0.00 O ATOM 0 H SER A 402 4.136 7.317 -6.075 1.00 0.00 H new ATOM 0 HA SER A 402 3.377 9.871 -5.119 1.00 0.00 H new ATOM 0 HB2 SER A 402 2.747 8.326 -7.709 1.00 0.00 H new ATOM 0 HB3 SER A 402 2.434 10.042 -7.538 1.00 0.00 H new ATOM 0 HG SER A 402 4.531 9.621 -8.468 1.00 0.00 H new ATOM 588 N ASP A 403 0.780 7.887 -5.215 1.00 0.00 N ATOM 589 CA ASP A 403 -0.690 7.888 -4.875 1.00 0.00 C ATOM 590 C ASP A 403 -0.974 7.714 -3.366 1.00 0.00 C ATOM 591 O ASP A 403 -2.129 7.674 -2.984 1.00 0.00 O ATOM 592 CB ASP A 403 -1.296 6.708 -5.653 1.00 0.00 C ATOM 593 CG ASP A 403 -1.373 7.057 -7.141 1.00 0.00 C ATOM 594 OD1 ASP A 403 -1.968 8.072 -7.461 1.00 0.00 O ATOM 595 OD2 ASP A 403 -0.835 6.303 -7.935 1.00 0.00 O ATOM 0 H ASP A 403 1.195 6.968 -5.370 1.00 0.00 H new ATOM 0 HA ASP A 403 -1.124 8.851 -5.143 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -0.688 5.815 -5.510 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -2.291 6.481 -5.271 1.00 0.00 H new ATOM 600 N TYR A 404 0.027 7.585 -2.500 1.00 0.00 N ATOM 601 CA TYR A 404 -0.270 7.396 -1.019 1.00 0.00 C ATOM 602 C TYR A 404 -1.342 8.397 -0.535 1.00 0.00 C ATOM 603 O TYR A 404 -1.269 9.579 -0.816 1.00 0.00 O ATOM 604 CB TYR A 404 1.051 7.631 -0.263 1.00 0.00 C ATOM 605 CG TYR A 404 0.879 7.246 1.192 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.304 5.991 1.538 1.00 0.00 C ATOM 607 CD2 TYR A 404 1.295 8.140 2.216 1.00 0.00 C ATOM 608 CE1 TYR A 404 0.144 5.632 2.904 1.00 0.00 C ATOM 609 CE2 TYR A 404 1.135 7.780 3.582 1.00 0.00 C ATOM 610 CZ TYR A 404 0.559 6.527 3.926 1.00 0.00 C ATOM 611 OH TYR A 404 0.402 6.179 5.255 1.00 0.00 O ATOM 0 H TYR A 404 1.017 7.602 -2.746 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.659 6.394 -0.836 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.849 7.042 -0.714 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.345 8.678 -0.340 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.011 5.310 0.761 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.733 9.093 1.956 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -0.293 4.679 3.165 1.00 0.00 H new ATOM 0 HE2 TYR A 404 1.452 8.460 4.359 1.00 0.00 H new ATOM 0 HH TYR A 404 0.738 6.902 5.824 1.00 0.00 H new