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 116:sc= 0.657 USER MOD Set 1.2: A 385 CYS SG : rot 103:sc= 0.306 USER MOD Set 1.3: A 392 HIS : no HE2:sc= -0.16 K(o=-0.093,f=-1.6) USER MOD Set 1.4: A 398 HIS : no HE2:sc= -0.896 K(o=-0.093,f=-1.3) USER MOD Single : A 375 LYS NZ :NH3+ -160:sc=-0.00403 (180deg=-0.548) USER MOD Single : A 377 THR OG1 : rot 180:sc= 0 USER MOD Single : A 378 SER OG : rot 91:sc= 0.28 USER MOD Single : A 380 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 381 TYR OH : rot -104:sc= 0.445 USER MOD Single : A 384 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 386 TYR OH : rot 180:sc= -0.293! USER MOD Single : A 388 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 389 ASN : amide:sc= -0.0296 K(o=-0.03,f=-1.1) USER MOD Single : A 394 GLN : amide:sc= -0.719 K(o=-0.72,f=-2.9!) USER MOD Single : A 395 HIS : no HD1:sc= -1.76 K(o=-1.8,f=-2.4!) USER MOD Single : A 397 SER OG : rot 170:sc= -4.29! 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 -4.412 6.128 -11.000 1.00 0.00 N ATOM 138 CA VAL A 374 -5.486 6.545 -10.059 1.00 0.00 C ATOM 139 C VAL A 374 -4.921 6.693 -8.636 1.00 0.00 C ATOM 140 O VAL A 374 -3.866 6.170 -8.330 1.00 0.00 O ATOM 141 CB VAL A 374 -6.517 5.413 -10.127 1.00 0.00 C ATOM 142 CG1 VAL A 374 -5.895 4.098 -9.639 1.00 0.00 C ATOM 143 CG2 VAL A 374 -7.721 5.765 -9.249 1.00 0.00 C ATOM 0 HA VAL A 374 -5.922 7.510 -10.319 1.00 0.00 H new ATOM 0 HB VAL A 374 -6.839 5.290 -11.161 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -6.638 3.302 -9.692 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -5.043 3.842 -10.269 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -5.561 4.214 -8.608 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -8.454 4.960 -9.297 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -7.393 5.896 -8.218 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -8.174 6.690 -9.606 1.00 0.00 H new ATOM 153 N LYS A 375 -5.621 7.383 -7.762 1.00 0.00 N ATOM 154 CA LYS A 375 -5.115 7.535 -6.356 1.00 0.00 C ATOM 155 C LYS A 375 -5.679 6.396 -5.488 1.00 0.00 C ATOM 156 O LYS A 375 -6.777 6.483 -4.973 1.00 0.00 O ATOM 157 CB LYS A 375 -5.610 8.901 -5.863 1.00 0.00 C ATOM 158 CG LYS A 375 -4.867 10.007 -6.616 1.00 0.00 C ATOM 159 CD LYS A 375 -5.315 11.372 -6.092 1.00 0.00 C ATOM 160 CE LYS A 375 -4.724 12.476 -6.971 1.00 0.00 C ATOM 161 NZ LYS A 375 -3.262 12.448 -6.690 1.00 0.00 N ATOM 0 H LYS A 375 -6.510 7.842 -7.958 1.00 0.00 H new ATOM 0 HA LYS A 375 -4.028 7.483 -6.302 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -6.684 8.992 -6.025 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -5.440 8.997 -4.791 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -3.791 9.891 -6.485 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -5.068 9.932 -7.685 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -6.403 11.435 -6.094 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -4.990 11.501 -5.060 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -4.927 12.292 -8.026 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -5.154 13.447 -6.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -2.837 13.355 -6.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -3.107 12.292 -5.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -2.819 11.677 -7.230 1.00 0.00 H new ATOM 175 N ARG A 376 -4.931 5.322 -5.335 1.00 0.00 N ATOM 176 CA ARG A 376 -5.434 4.170 -4.513 1.00 0.00 C ATOM 177 C ARG A 376 -5.584 4.577 -3.042 1.00 0.00 C ATOM 178 O ARG A 376 -5.208 5.667 -2.652 1.00 0.00 O ATOM 179 CB ARG A 376 -4.416 3.025 -4.665 1.00 0.00 C ATOM 180 CG ARG A 376 -4.919 2.042 -5.725 1.00 0.00 C ATOM 181 CD ARG A 376 -6.132 1.269 -5.173 1.00 0.00 C ATOM 182 NE ARG A 376 -7.364 1.916 -5.754 1.00 0.00 N ATOM 183 CZ ARG A 376 -8.519 1.893 -5.104 1.00 0.00 C ATOM 184 NH1 ARG A 376 -8.660 1.251 -3.965 1.00 0.00 N ATOM 185 NH2 ARG A 376 -9.559 2.499 -5.617 1.00 0.00 N ATOM 0 H ARG A 376 -4.003 5.195 -5.740 1.00 0.00 H new ATOM 0 HA ARG A 376 -6.419 3.853 -4.856 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -3.443 3.423 -4.953 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -4.281 2.513 -3.712 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -5.198 2.579 -6.631 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -4.125 1.347 -5.998 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -6.080 0.217 -5.453 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -6.152 1.308 -4.084 1.00 0.00 H new ATOM 0 HE ARG A 376 -7.308 2.379 -6.661 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -7.868 0.753 -3.559 1.00 0.00 H new ATOM 0 HH12 ARG A 376 -9.561 1.251 -3.488 1.00 0.00 H new ATOM 0 HH21 ARG A 376 -9.477 2.984 -6.510 1.00 0.00 H new ATOM 0 HH22 ARG A 376 -10.452 2.486 -5.123 1.00 0.00 H new ATOM 199 N THR A 377 -6.143 3.710 -2.222 1.00 0.00 N ATOM 200 CA THR A 377 -6.326 4.065 -0.777 1.00 0.00 C ATOM 201 C THR A 377 -5.090 3.634 0.040 1.00 0.00 C ATOM 202 O THR A 377 -4.518 2.593 -0.207 1.00 0.00 O ATOM 203 CB THR A 377 -7.612 3.344 -0.322 1.00 0.00 C ATOM 204 OG1 THR A 377 -8.041 3.889 0.919 1.00 0.00 O ATOM 205 CG2 THR A 377 -7.376 1.836 -0.158 1.00 0.00 C ATOM 0 H THR A 377 -6.476 2.784 -2.489 1.00 0.00 H new ATOM 0 HA THR A 377 -6.424 5.140 -0.625 1.00 0.00 H new ATOM 0 HB THR A 377 -8.376 3.491 -1.085 1.00 0.00 H new ATOM 0 HG1 THR A 377 -8.859 3.435 1.211 1.00 0.00 H new ATOM 0 HG21 THR A 377 -8.300 1.356 0.163 1.00 0.00 H new ATOM 0 HG22 THR A 377 -7.059 1.412 -1.111 1.00 0.00 H new ATOM 0 HG23 THR A 377 -6.601 1.668 0.590 1.00 0.00 H new ATOM 213 N SER A 378 -4.678 4.430 1.002 1.00 0.00 N ATOM 214 CA SER A 378 -3.465 4.047 1.811 1.00 0.00 C ATOM 215 C SER A 378 -3.747 2.769 2.609 1.00 0.00 C ATOM 216 O SER A 378 -4.672 2.719 3.393 1.00 0.00 O ATOM 217 CB SER A 378 -3.149 5.208 2.761 1.00 0.00 C ATOM 218 OG SER A 378 -1.827 5.049 3.267 1.00 0.00 O ATOM 0 H SER A 378 -5.117 5.313 1.261 1.00 0.00 H new ATOM 0 HA SER A 378 -2.616 3.854 1.156 1.00 0.00 H new ATOM 0 HB2 SER A 378 -3.239 6.159 2.236 1.00 0.00 H new ATOM 0 HB3 SER A 378 -3.866 5.228 3.582 1.00 0.00 H new ATOM 0 HG SER A 378 -1.194 5.512 2.679 1.00 0.00 H new ATOM 224 N CYS A 379 -2.965 1.727 2.377 1.00 0.00 N ATOM 225 CA CYS A 379 -3.166 0.399 3.078 1.00 0.00 C ATOM 226 C CYS A 379 -3.656 0.543 4.529 1.00 0.00 C ATOM 227 O CYS A 379 -3.319 1.493 5.211 1.00 0.00 O ATOM 228 CB CYS A 379 -1.784 -0.272 3.083 1.00 0.00 C ATOM 229 SG CYS A 379 -1.979 -2.062 3.219 1.00 0.00 S ATOM 0 H CYS A 379 -2.184 1.740 1.722 1.00 0.00 H new ATOM 0 HA CYS A 379 -3.933 -0.174 2.558 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.245 -0.023 2.169 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.190 0.103 3.916 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.527 -2.631 2.141 1.00 0.00 H new ATOM 234 N MET A 380 -4.436 -0.412 5.010 1.00 0.00 N ATOM 235 CA MET A 380 -4.929 -0.341 6.440 1.00 0.00 C ATOM 236 C MET A 380 -3.753 -0.079 7.401 1.00 0.00 C ATOM 237 O MET A 380 -3.920 0.552 8.428 1.00 0.00 O ATOM 238 CB MET A 380 -5.555 -1.708 6.759 1.00 0.00 C ATOM 239 CG MET A 380 -6.781 -1.933 5.872 1.00 0.00 C ATOM 240 SD MET A 380 -7.881 -3.136 6.659 1.00 0.00 S ATOM 241 CE MET A 380 -7.158 -4.616 5.911 1.00 0.00 C ATOM 0 H MET A 380 -4.749 -1.227 4.483 1.00 0.00 H new ATOM 0 HA MET A 380 -5.649 0.469 6.560 1.00 0.00 H new ATOM 0 HB2 MET A 380 -4.825 -2.500 6.595 1.00 0.00 H new ATOM 0 HB3 MET A 380 -5.841 -1.751 7.810 1.00 0.00 H new ATOM 0 HG2 MET A 380 -7.307 -0.991 5.714 1.00 0.00 H new ATOM 0 HG3 MET A 380 -6.472 -2.294 4.891 1.00 0.00 H new ATOM 0 HE1 MET A 380 -7.692 -5.499 6.262 1.00 0.00 H new ATOM 0 HE2 MET A 380 -7.238 -4.551 4.826 1.00 0.00 H new ATOM 0 HE3 MET A 380 -6.108 -4.690 6.193 1.00 0.00 H new ATOM 251 N TYR A 381 -2.559 -0.549 7.072 1.00 0.00 N ATOM 252 CA TYR A 381 -1.393 -0.303 7.976 1.00 0.00 C ATOM 253 C TYR A 381 -0.739 1.057 7.686 1.00 0.00 C ATOM 254 O TYR A 381 -0.089 1.611 8.555 1.00 0.00 O ATOM 255 CB TYR A 381 -0.398 -1.441 7.726 1.00 0.00 C ATOM 256 CG TYR A 381 -0.884 -2.681 8.434 1.00 0.00 C ATOM 257 CD1 TYR A 381 -0.527 -2.911 9.791 1.00 0.00 C ATOM 258 CD2 TYR A 381 -1.704 -3.613 7.747 1.00 0.00 C ATOM 259 CE1 TYR A 381 -0.991 -4.076 10.459 1.00 0.00 C ATOM 260 CE2 TYR A 381 -2.167 -4.777 8.414 1.00 0.00 C ATOM 261 CZ TYR A 381 -1.811 -5.010 9.770 1.00 0.00 C ATOM 262 OH TYR A 381 -2.261 -6.143 10.417 1.00 0.00 O ATOM 0 H TYR A 381 -2.353 -1.083 6.228 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.715 -0.279 9.017 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.303 -1.630 6.657 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.591 -1.163 8.089 1.00 0.00 H new ATOM 0 HD1 TYR A 381 0.096 -2.201 10.314 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -1.976 -3.437 6.717 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -0.721 -4.252 11.490 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -2.791 -5.487 7.891 1.00 0.00 H new ATOM 0 HH TYR A 381 -1.747 -6.920 10.112 1.00 0.00 H new ATOM 272 N GLY A 382 -0.892 1.623 6.498 1.00 0.00 N ATOM 273 CA GLY A 382 -0.263 2.948 6.230 1.00 0.00 C ATOM 274 C GLY A 382 1.267 2.820 6.251 1.00 0.00 C ATOM 275 O GLY A 382 1.884 2.610 5.227 1.00 0.00 O ATOM 0 H GLY A 382 -1.419 1.223 5.722 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.591 3.326 5.261 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.586 3.671 6.980 1.00 0.00 H new ATOM 279 N ALA A 383 1.884 2.946 7.408 1.00 0.00 N ATOM 280 CA ALA A 383 3.379 2.835 7.471 1.00 0.00 C ATOM 281 C ALA A 383 3.849 1.496 8.073 1.00 0.00 C ATOM 282 O ALA A 383 5.040 1.285 8.214 1.00 0.00 O ATOM 283 CB ALA A 383 3.833 3.993 8.364 1.00 0.00 C ATOM 0 H ALA A 383 1.422 3.119 8.301 1.00 0.00 H new ATOM 0 HA ALA A 383 3.804 2.876 6.468 1.00 0.00 H new ATOM 0 HB1 ALA A 383 4.919 3.977 8.457 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.521 4.938 7.920 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.383 3.889 9.351 1.00 0.00 H new ATOM 289 N ASN A 384 2.959 0.590 8.442 1.00 0.00 N ATOM 290 CA ASN A 384 3.429 -0.700 9.033 1.00 0.00 C ATOM 291 C ASN A 384 2.941 -1.922 8.232 1.00 0.00 C ATOM 292 O ASN A 384 2.861 -3.006 8.778 1.00 0.00 O ATOM 293 CB ASN A 384 2.830 -0.723 10.441 1.00 0.00 C ATOM 294 CG ASN A 384 3.794 -0.038 11.418 1.00 0.00 C ATOM 295 OD1 ASN A 384 4.530 -0.704 12.121 1.00 0.00 O ATOM 296 ND2 ASN A 384 3.829 1.270 11.496 1.00 0.00 N ATOM 0 H ASN A 384 1.948 0.692 8.358 1.00 0.00 H new ATOM 0 HA ASN A 384 4.517 -0.758 9.028 1.00 0.00 H new ATOM 0 HB2 ASN A 384 1.867 -0.213 10.446 1.00 0.00 H new ATOM 0 HB3 ASN A 384 2.648 -1.751 10.754 1.00 0.00 H new ATOM 0 HD21 ASN A 384 4.472 1.725 12.144 1.00 0.00 H new ATOM 0 HD22 ASN A 384 3.214 1.833 10.908 1.00 0.00 H new ATOM 303 N CYS A 385 2.598 -1.778 6.955 1.00 0.00 N ATOM 304 CA CYS A 385 2.105 -2.973 6.158 1.00 0.00 C ATOM 305 C CYS A 385 3.027 -4.195 6.365 1.00 0.00 C ATOM 306 O CYS A 385 4.235 -4.064 6.421 1.00 0.00 O ATOM 307 CB CYS A 385 2.116 -2.549 4.672 1.00 0.00 C ATOM 308 SG CYS A 385 1.320 -3.827 3.658 1.00 0.00 S ATOM 0 H CYS A 385 2.637 -0.899 6.438 1.00 0.00 H new ATOM 0 HA CYS A 385 1.106 -3.264 6.484 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.594 -1.600 4.552 1.00 0.00 H new ATOM 0 HB3 CYS A 385 3.141 -2.393 4.337 1.00 0.00 H new ATOM 0 HG CYS A 385 0.120 -3.442 3.338 1.00 0.00 H new ATOM 313 N TYR A 386 2.459 -5.381 6.478 1.00 0.00 N ATOM 314 CA TYR A 386 3.310 -6.600 6.679 1.00 0.00 C ATOM 315 C TYR A 386 3.242 -7.551 5.462 1.00 0.00 C ATOM 316 O TYR A 386 4.241 -8.141 5.090 1.00 0.00 O ATOM 317 CB TYR A 386 2.788 -7.271 7.962 1.00 0.00 C ATOM 318 CG TYR A 386 1.418 -7.878 7.750 1.00 0.00 C ATOM 319 CD1 TYR A 386 1.295 -9.155 7.137 1.00 0.00 C ATOM 320 CD2 TYR A 386 0.257 -7.184 8.184 1.00 0.00 C ATOM 321 CE1 TYR A 386 0.011 -9.736 6.959 1.00 0.00 C ATOM 322 CE2 TYR A 386 -1.027 -7.766 8.002 1.00 0.00 C ATOM 323 CZ TYR A 386 -1.149 -9.041 7.391 1.00 0.00 C ATOM 324 OH TYR A 386 -2.394 -9.606 7.223 1.00 0.00 O ATOM 0 H TYR A 386 1.454 -5.553 6.440 1.00 0.00 H new ATOM 0 HA TYR A 386 4.363 -6.336 6.776 1.00 0.00 H new ATOM 0 HB2 TYR A 386 3.486 -8.046 8.279 1.00 0.00 H new ATOM 0 HB3 TYR A 386 2.742 -6.536 8.766 1.00 0.00 H new ATOM 0 HD1 TYR A 386 2.177 -9.683 6.807 1.00 0.00 H new ATOM 0 HD2 TYR A 386 0.350 -6.215 8.652 1.00 0.00 H new ATOM 0 HE1 TYR A 386 -0.083 -10.707 6.495 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -1.910 -7.238 8.329 1.00 0.00 H new ATOM 0 HH TYR A 386 -3.079 -8.999 7.574 1.00 0.00 H new ATOM 334 N ARG A 387 2.092 -7.704 4.830 1.00 0.00 N ATOM 335 CA ARG A 387 2.019 -8.615 3.637 1.00 0.00 C ATOM 336 C ARG A 387 2.564 -7.884 2.399 1.00 0.00 C ATOM 337 O ARG A 387 2.532 -6.670 2.335 1.00 0.00 O ATOM 338 CB ARG A 387 0.532 -8.998 3.446 1.00 0.00 C ATOM 339 CG ARG A 387 -0.318 -7.755 3.127 1.00 0.00 C ATOM 340 CD ARG A 387 -1.597 -8.175 2.388 1.00 0.00 C ATOM 341 NE ARG A 387 -2.719 -7.591 3.189 1.00 0.00 N ATOM 342 CZ ARG A 387 -3.127 -8.155 4.315 1.00 0.00 C ATOM 343 NH1 ARG A 387 -2.567 -9.249 4.776 1.00 0.00 N ATOM 344 NH2 ARG A 387 -4.110 -7.614 4.991 1.00 0.00 N ATOM 0 H ARG A 387 1.217 -7.245 5.085 1.00 0.00 H new ATOM 0 HA ARG A 387 2.620 -9.513 3.782 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.440 -9.724 2.638 1.00 0.00 H new ATOM 0 HB3 ARG A 387 0.157 -9.478 4.350 1.00 0.00 H new ATOM 0 HG2 ARG A 387 -0.574 -7.232 4.048 1.00 0.00 H new ATOM 0 HG3 ARG A 387 0.255 -7.059 2.514 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -1.604 -7.797 1.366 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -1.679 -9.260 2.327 1.00 0.00 H new ATOM 0 HE ARG A 387 -3.178 -6.742 2.861 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -1.799 -9.684 4.264 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -2.900 -9.664 5.646 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -4.556 -6.763 4.649 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -4.429 -8.044 5.859 1.00 0.00 H new ATOM 358 N LYS A 388 3.064 -8.606 1.419 1.00 0.00 N ATOM 359 CA LYS A 388 3.604 -7.930 0.198 1.00 0.00 C ATOM 360 C LYS A 388 3.347 -8.788 -1.051 1.00 0.00 C ATOM 361 O LYS A 388 4.064 -9.732 -1.317 1.00 0.00 O ATOM 362 CB LYS A 388 5.111 -7.763 0.447 1.00 0.00 C ATOM 363 CG LYS A 388 5.764 -9.119 0.771 1.00 0.00 C ATOM 364 CD LYS A 388 6.926 -9.386 -0.190 1.00 0.00 C ATOM 365 CE LYS A 388 7.939 -10.317 0.480 1.00 0.00 C ATOM 366 NZ LYS A 388 9.261 -9.902 -0.067 1.00 0.00 N ATOM 0 H LYS A 388 3.120 -9.624 1.414 1.00 0.00 H new ATOM 0 HA LYS A 388 3.121 -6.969 0.022 1.00 0.00 H new ATOM 0 HB2 LYS A 388 5.584 -7.327 -0.433 1.00 0.00 H new ATOM 0 HB3 LYS A 388 5.273 -7.069 1.272 1.00 0.00 H new ATOM 0 HG2 LYS A 388 6.125 -9.121 1.800 1.00 0.00 H new ATOM 0 HG3 LYS A 388 5.025 -9.916 0.691 1.00 0.00 H new ATOM 0 HD2 LYS A 388 6.555 -9.837 -1.110 1.00 0.00 H new ATOM 0 HD3 LYS A 388 7.406 -8.447 -0.467 1.00 0.00 H new ATOM 0 HE2 LYS A 388 7.911 -10.216 1.565 1.00 0.00 H new ATOM 0 HE3 LYS A 388 7.727 -11.361 0.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 10.009 -10.495 0.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 9.260 -10.015 -1.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 9.438 -8.905 0.172 1.00 0.00 H new ATOM 380 N ASN A 389 2.327 -8.466 -1.821 1.00 0.00 N ATOM 381 CA ASN A 389 2.033 -9.265 -3.048 1.00 0.00 C ATOM 382 C ASN A 389 2.228 -8.399 -4.301 1.00 0.00 C ATOM 383 O ASN A 389 2.328 -7.193 -4.202 1.00 0.00 O ATOM 384 CB ASN A 389 0.562 -9.672 -2.914 1.00 0.00 C ATOM 385 CG ASN A 389 0.463 -11.084 -2.325 1.00 0.00 C ATOM 386 OD1 ASN A 389 1.372 -11.541 -1.660 1.00 0.00 O ATOM 387 ND2 ASN A 389 -0.613 -11.805 -2.537 1.00 0.00 N ATOM 0 H ASN A 389 1.692 -7.687 -1.649 1.00 0.00 H new ATOM 0 HA ASN A 389 2.692 -10.128 -3.144 1.00 0.00 H new ATOM 0 HB2 ASN A 389 0.037 -8.964 -2.273 1.00 0.00 H new ATOM 0 HB3 ASN A 389 0.077 -9.641 -3.889 1.00 0.00 H new ATOM 0 HD21 ASN A 389 -0.683 -12.744 -2.144 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -1.379 -11.427 -3.094 1.00 0.00 H new ATOM 394 N PRO A 390 2.262 -9.037 -5.451 1.00 0.00 N ATOM 395 CA PRO A 390 2.431 -8.288 -6.722 1.00 0.00 C ATOM 396 C PRO A 390 1.140 -7.519 -7.080 1.00 0.00 C ATOM 397 O PRO A 390 1.199 -6.481 -7.695 1.00 0.00 O ATOM 398 CB PRO A 390 2.714 -9.379 -7.750 1.00 0.00 C ATOM 399 CG PRO A 390 2.100 -10.619 -7.182 1.00 0.00 C ATOM 400 CD PRO A 390 2.148 -10.487 -5.682 1.00 0.00 C ATOM 0 HA PRO A 390 3.222 -7.540 -6.671 1.00 0.00 H new ATOM 0 HB2 PRO A 390 2.278 -9.131 -8.718 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.785 -9.505 -7.906 1.00 0.00 H new ATOM 0 HG2 PRO A 390 1.072 -10.733 -7.526 1.00 0.00 H new ATOM 0 HG3 PRO A 390 2.646 -11.504 -7.509 1.00 0.00 H new ATOM 0 HD2 PRO A 390 1.250 -10.895 -5.217 1.00 0.00 H new ATOM 0 HD3 PRO A 390 2.997 -11.025 -5.262 1.00 0.00 H new ATOM 408 N VAL A 391 -0.019 -8.018 -6.693 1.00 0.00 N ATOM 409 CA VAL A 391 -1.306 -7.301 -7.002 1.00 0.00 C ATOM 410 C VAL A 391 -1.776 -6.440 -5.806 1.00 0.00 C ATOM 411 O VAL A 391 -2.518 -5.492 -5.986 1.00 0.00 O ATOM 412 CB VAL A 391 -2.334 -8.397 -7.308 1.00 0.00 C ATOM 413 CG1 VAL A 391 -3.676 -7.762 -7.680 1.00 0.00 C ATOM 414 CG2 VAL A 391 -1.839 -9.253 -8.477 1.00 0.00 C ATOM 0 H VAL A 391 -0.128 -8.891 -6.177 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.178 -6.617 -7.841 1.00 0.00 H new ATOM 0 HB VAL A 391 -2.462 -9.022 -6.424 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -4.402 -8.546 -7.896 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -4.034 -7.155 -6.849 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -3.549 -7.132 -8.561 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -2.571 -10.031 -8.693 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -1.707 -8.625 -9.358 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -0.887 -9.713 -8.213 1.00 0.00 H new ATOM 424 N HIS A 392 -1.362 -6.749 -4.589 1.00 0.00 N ATOM 425 CA HIS A 392 -1.810 -5.930 -3.402 1.00 0.00 C ATOM 426 C HIS A 392 -1.340 -4.478 -3.572 1.00 0.00 C ATOM 427 O HIS A 392 -2.071 -3.551 -3.274 1.00 0.00 O ATOM 428 CB HIS A 392 -1.154 -6.601 -2.173 1.00 0.00 C ATOM 429 CG HIS A 392 -1.295 -5.753 -0.937 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.358 -5.889 -0.059 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.486 -4.785 -0.407 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.158 -5.023 0.952 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.029 -4.325 0.792 1.00 0.00 N ATOM 0 H HIS A 392 -0.739 -7.526 -4.368 1.00 0.00 H new ATOM 0 HA HIS A 392 -2.894 -5.898 -3.294 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -1.613 -7.575 -2.001 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.098 -6.778 -2.375 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.147 -6.528 -0.160 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.433 -4.431 -0.850 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -2.828 -4.906 1.791 1.00 0.00 H new ATOM 441 N PHE A 393 -0.139 -4.264 -4.080 1.00 0.00 N ATOM 442 CA PHE A 393 0.338 -2.848 -4.293 1.00 0.00 C ATOM 443 C PHE A 393 -0.673 -2.090 -5.170 1.00 0.00 C ATOM 444 O PHE A 393 -0.818 -0.887 -5.050 1.00 0.00 O ATOM 445 CB PHE A 393 1.695 -2.937 -5.011 1.00 0.00 C ATOM 446 CG PHE A 393 2.784 -3.147 -3.990 1.00 0.00 C ATOM 447 CD1 PHE A 393 2.956 -2.212 -2.936 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.634 -4.282 -4.080 1.00 0.00 C ATOM 449 CE1 PHE A 393 3.979 -2.409 -1.971 1.00 0.00 C ATOM 450 CE2 PHE A 393 4.657 -4.480 -3.115 1.00 0.00 C ATOM 451 CZ PHE A 393 4.830 -3.544 -2.059 1.00 0.00 C ATOM 0 H PHE A 393 0.520 -4.993 -4.352 1.00 0.00 H new ATOM 0 HA PHE A 393 0.434 -2.316 -3.346 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.688 -3.759 -5.727 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.881 -2.024 -5.576 1.00 0.00 H new ATOM 0 HD1 PHE A 393 2.309 -1.350 -2.868 1.00 0.00 H new ATOM 0 HD2 PHE A 393 3.502 -4.994 -4.882 1.00 0.00 H new ATOM 0 HE1 PHE A 393 4.110 -1.696 -1.170 1.00 0.00 H new ATOM 0 HE2 PHE A 393 5.304 -5.342 -3.183 1.00 0.00 H new ATOM 0 HZ PHE A 393 5.607 -3.695 -1.324 1.00 0.00 H new ATOM 461 N GLN A 394 -1.383 -2.781 -6.046 1.00 0.00 N ATOM 462 CA GLN A 394 -2.384 -2.065 -6.909 1.00 0.00 C ATOM 463 C GLN A 394 -3.685 -1.808 -6.129 1.00 0.00 C ATOM 464 O GLN A 394 -4.370 -0.839 -6.386 1.00 0.00 O ATOM 465 CB GLN A 394 -2.667 -2.972 -8.116 1.00 0.00 C ATOM 466 CG GLN A 394 -1.482 -2.930 -9.086 1.00 0.00 C ATOM 467 CD GLN A 394 -0.595 -4.154 -8.855 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.796 -5.181 -9.470 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.391 -4.093 -7.997 1.00 0.00 N ATOM 0 H GLN A 394 -1.313 -3.787 -6.196 1.00 0.00 H new ATOM 0 HA GLN A 394 -1.993 -1.098 -7.226 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.839 -3.995 -7.781 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.575 -2.646 -8.623 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -1.840 -2.916 -10.115 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -0.907 -2.016 -8.936 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.563 -3.232 -7.478 1.00 0.00 H new ATOM 0 HE22 GLN A 394 0.988 -4.907 -7.847 1.00 0.00 H new ATOM 478 N HIS A 395 -4.048 -2.669 -5.196 1.00 0.00 N ATOM 479 CA HIS A 395 -5.332 -2.446 -4.436 1.00 0.00 C ATOM 480 C HIS A 395 -5.166 -1.363 -3.354 1.00 0.00 C ATOM 481 O HIS A 395 -6.101 -0.641 -3.064 1.00 0.00 O ATOM 482 CB HIS A 395 -5.694 -3.790 -3.787 1.00 0.00 C ATOM 483 CG HIS A 395 -5.983 -4.806 -4.859 1.00 0.00 C ATOM 484 ND1 HIS A 395 -6.693 -5.968 -4.601 1.00 0.00 N ATOM 485 CD2 HIS A 395 -5.664 -4.850 -6.195 1.00 0.00 C ATOM 486 CE1 HIS A 395 -6.779 -6.655 -5.755 1.00 0.00 C ATOM 487 NE2 HIS A 395 -6.168 -6.019 -6.758 1.00 0.00 N ATOM 0 H HIS A 395 -3.522 -3.502 -4.931 1.00 0.00 H new ATOM 0 HA HIS A 395 -6.116 -2.100 -5.110 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -4.874 -4.134 -3.157 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.564 -3.671 -3.141 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.107 -4.093 -6.727 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -7.281 -7.606 -5.858 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -6.088 -6.324 -7.728 1.00 0.00 H new ATOM 496 N PHE A 396 -4.003 -1.245 -2.741 1.00 0.00 N ATOM 497 CA PHE A 396 -3.830 -0.207 -1.672 1.00 0.00 C ATOM 498 C PHE A 396 -2.534 0.590 -1.890 1.00 0.00 C ATOM 499 O PHE A 396 -1.501 0.027 -2.201 1.00 0.00 O ATOM 500 CB PHE A 396 -3.740 -0.989 -0.355 1.00 0.00 C ATOM 501 CG PHE A 396 -4.958 -1.870 -0.181 1.00 0.00 C ATOM 502 CD1 PHE A 396 -4.996 -3.154 -0.789 1.00 0.00 C ATOM 503 CD2 PHE A 396 -6.059 -1.419 0.594 1.00 0.00 C ATOM 504 CE1 PHE A 396 -6.134 -3.987 -0.621 1.00 0.00 C ATOM 505 CE2 PHE A 396 -7.199 -2.252 0.762 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.235 -3.536 0.156 1.00 0.00 C ATOM 0 H PHE A 396 -3.180 -1.815 -2.934 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.653 0.508 -1.676 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -2.837 -1.600 -0.348 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -3.662 -0.296 0.482 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -4.159 -3.497 -1.379 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -6.031 -0.443 1.056 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -6.163 -4.963 -1.083 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -8.037 -1.909 1.350 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.100 -4.170 0.286 1.00 0.00 H new ATOM 516 N SER A 397 -2.575 1.897 -1.711 1.00 0.00 N ATOM 517 CA SER A 397 -1.336 2.718 -1.890 1.00 0.00 C ATOM 518 C SER A 397 -0.470 2.594 -0.639 1.00 0.00 C ATOM 519 O SER A 397 -0.913 2.094 0.379 1.00 0.00 O ATOM 520 CB SER A 397 -1.789 4.178 -2.065 1.00 0.00 C ATOM 521 OG SER A 397 -2.537 4.296 -3.267 1.00 0.00 O ATOM 0 H SER A 397 -3.410 2.422 -1.451 1.00 0.00 H new ATOM 0 HA SER A 397 -0.757 2.385 -2.751 1.00 0.00 H new ATOM 0 HB2 SER A 397 -2.395 4.487 -1.214 1.00 0.00 H new ATOM 0 HB3 SER A 397 -0.923 4.839 -2.096 1.00 0.00 H new ATOM 0 HG SER A 397 -2.962 5.179 -3.303 1.00 0.00 H new ATOM 527 N HIS A 398 0.756 3.047 -0.697 1.00 0.00 N ATOM 528 CA HIS A 398 1.644 2.962 0.494 1.00 0.00 C ATOM 529 C HIS A 398 2.508 4.227 0.571 1.00 0.00 C ATOM 530 O HIS A 398 2.690 4.896 -0.428 1.00 0.00 O ATOM 531 CB HIS A 398 2.525 1.728 0.267 1.00 0.00 C ATOM 532 CG HIS A 398 1.700 0.471 0.354 1.00 0.00 C ATOM 533 ND1 HIS A 398 1.170 -0.143 -0.772 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.329 -0.316 1.418 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.519 -1.249 -0.363 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.584 -1.401 0.963 1.00 0.00 N ATOM 0 H HIS A 398 1.179 3.473 -1.522 1.00 0.00 H new ATOM 0 HA HIS A 398 1.083 2.882 1.425 1.00 0.00 H new ATOM 0 HB2 HIS A 398 3.003 1.790 -0.710 1.00 0.00 H new ATOM 0 HB3 HIS A 398 3.321 1.700 1.011 1.00 0.00 H new ATOM 0 HD1 HIS A 398 1.257 0.184 -1.734 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.578 -0.122 2.451 1.00 0.00 H new ATOM 0 HE1 HIS A 398 0.007 -1.930 -1.026 1.00 0.00 H new ATOM 544 N PRO A 399 3.029 4.524 1.740 1.00 0.00 N ATOM 545 CA PRO A 399 3.882 5.727 1.887 1.00 0.00 C ATOM 546 C PRO A 399 5.128 5.555 1.005 1.00 0.00 C ATOM 547 O PRO A 399 5.692 4.478 0.938 1.00 0.00 O ATOM 548 CB PRO A 399 4.215 5.750 3.380 1.00 0.00 C ATOM 549 CG PRO A 399 4.045 4.334 3.820 1.00 0.00 C ATOM 550 CD PRO A 399 2.905 3.789 3.004 1.00 0.00 C ATOM 0 HA PRO A 399 3.416 6.662 1.576 1.00 0.00 H new ATOM 0 HB2 PRO A 399 5.232 6.101 3.555 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.549 6.418 3.925 1.00 0.00 H new ATOM 0 HG2 PRO A 399 4.956 3.760 3.652 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.825 4.279 4.886 1.00 0.00 H new ATOM 0 HD2 PRO A 399 2.992 2.713 2.856 1.00 0.00 H new ATOM 0 HD3 PRO A 399 1.943 3.968 3.483 1.00 0.00 H new ATOM 558 N GLY A 400 5.544 6.587 0.301 1.00 0.00 N ATOM 559 CA GLY A 400 6.726 6.440 -0.598 1.00 0.00 C ATOM 560 C GLY A 400 6.270 6.200 -2.062 1.00 0.00 C ATOM 561 O GLY A 400 7.097 6.090 -2.947 1.00 0.00 O ATOM 0 H GLY A 400 5.117 7.513 0.313 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.344 7.337 -0.546 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.344 5.607 -0.262 1.00 0.00 H new ATOM 565 N ASP A 401 4.970 6.139 -2.335 1.00 0.00 N ATOM 566 CA ASP A 401 4.505 5.938 -3.727 1.00 0.00 C ATOM 567 C ASP A 401 3.621 7.121 -4.120 1.00 0.00 C ATOM 568 O ASP A 401 2.987 7.719 -3.270 1.00 0.00 O ATOM 569 CB ASP A 401 3.705 4.637 -3.696 1.00 0.00 C ATOM 570 CG ASP A 401 4.612 3.479 -4.116 1.00 0.00 C ATOM 571 OD1 ASP A 401 4.879 3.362 -5.300 1.00 0.00 O ATOM 572 OD2 ASP A 401 5.028 2.732 -3.246 1.00 0.00 O ATOM 0 H ASP A 401 4.228 6.222 -1.640 1.00 0.00 H new ATOM 0 HA ASP A 401 5.317 5.878 -4.451 1.00 0.00 H new ATOM 0 HB2 ASP A 401 3.311 4.462 -2.695 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.849 4.706 -4.367 1.00 0.00 H new ATOM 577 N SER A 402 3.556 7.470 -5.385 1.00 0.00 N ATOM 578 CA SER A 402 2.680 8.630 -5.778 1.00 0.00 C ATOM 579 C SER A 402 1.222 8.363 -5.358 1.00 0.00 C ATOM 580 O SER A 402 0.480 9.289 -5.093 1.00 0.00 O ATOM 581 CB SER A 402 2.770 8.761 -7.309 1.00 0.00 C ATOM 582 OG SER A 402 1.900 9.800 -7.743 1.00 0.00 O ATOM 0 H SER A 402 4.057 7.016 -6.149 1.00 0.00 H new ATOM 0 HA SER A 402 3.007 9.546 -5.286 1.00 0.00 H new ATOM 0 HB2 SER A 402 3.795 8.981 -7.607 1.00 0.00 H new ATOM 0 HB3 SER A 402 2.495 7.819 -7.783 1.00 0.00 H new ATOM 0 HG SER A 402 1.956 9.888 -8.717 1.00 0.00 H new ATOM 588 N ASP A 403 0.782 7.115 -5.351 1.00 0.00 N ATOM 589 CA ASP A 403 -0.661 6.838 -5.011 1.00 0.00 C ATOM 590 C ASP A 403 -0.977 7.019 -3.522 1.00 0.00 C ATOM 591 O ASP A 403 -2.140 7.059 -3.171 1.00 0.00 O ATOM 592 CB ASP A 403 -0.928 5.378 -5.414 1.00 0.00 C ATOM 593 CG ASP A 403 -0.683 5.208 -6.914 1.00 0.00 C ATOM 594 OD1 ASP A 403 -1.102 6.074 -7.665 1.00 0.00 O ATOM 595 OD2 ASP A 403 -0.082 4.215 -7.287 1.00 0.00 O ATOM 0 H ASP A 403 1.348 6.293 -5.562 1.00 0.00 H new ATOM 0 HA ASP A 403 -1.294 7.549 -5.542 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -0.277 4.710 -4.851 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -1.954 5.104 -5.169 1.00 0.00 H new ATOM 600 N TYR A 404 0.011 7.095 -2.632 1.00 0.00 N ATOM 601 CA TYR A 404 -0.305 7.250 -1.153 1.00 0.00 C ATOM 602 C TYR A 404 -1.473 8.233 -0.936 1.00 0.00 C ATOM 603 O TYR A 404 -1.372 9.400 -1.265 1.00 0.00 O ATOM 604 CB TYR A 404 0.971 7.801 -0.500 1.00 0.00 C ATOM 605 CG TYR A 404 0.923 7.599 0.998 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.594 6.326 1.541 1.00 0.00 C ATOM 607 CD2 TYR A 404 1.218 8.685 1.864 1.00 0.00 C ATOM 608 CE1 TYR A 404 0.560 6.144 2.951 1.00 0.00 C ATOM 609 CE2 TYR A 404 1.182 8.503 3.271 1.00 0.00 C ATOM 610 CZ TYR A 404 0.853 7.233 3.815 1.00 0.00 C ATOM 611 OH TYR A 404 0.822 7.057 5.185 1.00 0.00 O ATOM 0 H TYR A 404 1.004 7.057 -2.861 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.605 6.296 -0.719 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.845 7.299 -0.914 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.075 8.862 -0.728 1.00 0.00 H new ATOM 0 HD1 TYR A 404 0.370 5.499 0.883 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.470 9.651 1.451 1.00 0.00 H new ATOM 0 HE1 TYR A 404 0.311 5.178 3.365 1.00 0.00 H new ATOM 0 HE2 TYR A 404 1.405 9.330 3.928 1.00 0.00 H new ATOM 0 HH TYR A 404 1.048 7.901 5.628 1.00 0.00 H new