USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=11 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 113:sc= 0.546 USER MOD Set 1.2: A 385 CYS SG : rot 103:sc= 0.22 USER MOD Set 1.3: A 392 HIS : no HE2:sc= -2.83 K(o=-2.4,f=-4.8!) USER MOD Set 1.4: A 398 HIS : no HD1:sc= -0.381 K(o=-2.4,f=-3.9) 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= -0.293 USER MOD Single : A 380 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 381 TYR OH : 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+ -159:sc= 0 (180deg=-0.469) USER MOD Single : A 389 ASN : amide:sc= 0 K(o=0,f=-2.8!) USER MOD Single : A 394 GLN : amide:sc= -1.19 K(o=-1.2,f=-1.7!) USER MOD Single : A 395 HIS : no HD1:sc= -0.0111 X(o=-0.011,f=0) USER MOD Single : A 397 SER OG : rot -132:sc= -2.3! 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 -3.387 5.709 -10.728 1.00 0.00 N ATOM 138 CA VAL A 374 -4.729 5.740 -10.083 1.00 0.00 C ATOM 139 C VAL A 374 -4.598 6.156 -8.612 1.00 0.00 C ATOM 140 O VAL A 374 -3.617 5.841 -7.963 1.00 0.00 O ATOM 141 CB VAL A 374 -5.265 4.308 -10.199 1.00 0.00 C ATOM 142 CG1 VAL A 374 -6.653 4.221 -9.557 1.00 0.00 C ATOM 143 CG2 VAL A 374 -5.369 3.919 -11.676 1.00 0.00 C ATOM 0 HA VAL A 374 -5.398 6.458 -10.556 1.00 0.00 H new ATOM 0 HB VAL A 374 -4.584 3.629 -9.686 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -7.030 3.202 -9.642 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -6.585 4.496 -8.505 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -7.333 4.903 -10.067 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -5.750 2.901 -11.758 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -6.048 4.603 -12.185 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -4.383 3.976 -12.137 1.00 0.00 H new ATOM 153 N LYS A 375 -5.579 6.848 -8.074 1.00 0.00 N ATOM 154 CA LYS A 375 -5.489 7.256 -6.634 1.00 0.00 C ATOM 155 C LYS A 375 -6.041 6.119 -5.759 1.00 0.00 C ATOM 156 O LYS A 375 -7.064 6.263 -5.118 1.00 0.00 O ATOM 157 CB LYS A 375 -6.334 8.531 -6.483 1.00 0.00 C ATOM 158 CG LYS A 375 -5.445 9.760 -6.697 1.00 0.00 C ATOM 159 CD LYS A 375 -5.215 9.983 -8.200 1.00 0.00 C ATOM 160 CE LYS A 375 -6.096 11.134 -8.694 1.00 0.00 C ATOM 161 NZ LYS A 375 -5.183 12.308 -8.770 1.00 0.00 N ATOM 0 H LYS A 375 -6.425 7.143 -8.562 1.00 0.00 H new ATOM 0 HA LYS A 375 -4.462 7.449 -6.324 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -7.149 8.528 -7.207 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -6.787 8.565 -5.492 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -5.914 10.640 -6.257 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -4.490 9.621 -6.191 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -4.165 10.210 -8.387 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -5.447 9.072 -8.752 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -6.532 10.909 -9.667 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -6.924 11.320 -8.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -5.713 13.139 -9.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -4.788 12.502 -7.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -4.409 12.103 -9.434 1.00 0.00 H new ATOM 175 N ARG A 376 -5.360 4.985 -5.727 1.00 0.00 N ATOM 176 CA ARG A 376 -5.852 3.845 -4.883 1.00 0.00 C ATOM 177 C ARG A 376 -5.958 4.291 -3.421 1.00 0.00 C ATOM 178 O ARG A 376 -5.325 5.247 -3.015 1.00 0.00 O ATOM 179 CB ARG A 376 -4.891 2.648 -5.078 1.00 0.00 C ATOM 180 CG ARG A 376 -3.448 2.984 -4.678 1.00 0.00 C ATOM 181 CD ARG A 376 -2.545 1.819 -5.103 1.00 0.00 C ATOM 182 NE ARG A 376 -1.189 2.423 -5.295 1.00 0.00 N ATOM 183 CZ ARG A 376 -0.932 3.226 -6.318 1.00 0.00 C ATOM 184 NH1 ARG A 376 -1.857 3.527 -7.201 1.00 0.00 N ATOM 185 NH2 ARG A 376 0.267 3.732 -6.458 1.00 0.00 N ATOM 0 H ARG A 376 -4.498 4.806 -6.242 1.00 0.00 H new ATOM 0 HA ARG A 376 -6.851 3.531 -5.185 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -5.242 1.804 -4.485 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -4.912 2.335 -6.122 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -3.126 3.908 -5.158 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -3.380 3.144 -3.602 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -2.524 1.039 -4.342 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -2.904 1.358 -6.023 1.00 0.00 H new ATOM 0 HE ARG A 376 -0.448 2.213 -4.626 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -2.796 3.141 -7.108 1.00 0.00 H new ATOM 0 HH12 ARG A 376 -1.636 4.147 -7.980 1.00 0.00 H new ATOM 0 HH21 ARG A 376 0.997 3.508 -5.782 1.00 0.00 H new ATOM 0 HH22 ARG A 376 0.471 4.350 -7.243 1.00 0.00 H new ATOM 199 N THR A 377 -6.784 3.633 -2.638 1.00 0.00 N ATOM 200 CA THR A 377 -6.950 4.058 -1.213 1.00 0.00 C ATOM 201 C THR A 377 -5.722 3.622 -0.422 1.00 0.00 C ATOM 202 O THR A 377 -5.141 2.597 -0.718 1.00 0.00 O ATOM 203 CB THR A 377 -8.243 3.382 -0.709 1.00 0.00 C ATOM 204 OG1 THR A 377 -8.631 3.965 0.527 1.00 0.00 O ATOM 205 CG2 THR A 377 -8.036 1.874 -0.519 1.00 0.00 C ATOM 0 H THR A 377 -7.344 2.829 -2.922 1.00 0.00 H new ATOM 0 HA THR A 377 -7.035 5.139 -1.098 1.00 0.00 H new ATOM 0 HB THR A 377 -9.024 3.532 -1.454 1.00 0.00 H new ATOM 0 HG1 THR A 377 -9.453 3.537 0.847 1.00 0.00 H new ATOM 0 HG21 THR A 377 -8.962 1.422 -0.163 1.00 0.00 H new ATOM 0 HG22 THR A 377 -7.754 1.423 -1.470 1.00 0.00 H new ATOM 0 HG23 THR A 377 -7.245 1.705 0.212 1.00 0.00 H new ATOM 213 N SER A 378 -5.300 4.387 0.561 1.00 0.00 N ATOM 214 CA SER A 378 -4.071 3.984 1.335 1.00 0.00 C ATOM 215 C SER A 378 -4.202 2.531 1.828 1.00 0.00 C ATOM 216 O SER A 378 -5.275 1.955 1.781 1.00 0.00 O ATOM 217 CB SER A 378 -3.967 4.943 2.533 1.00 0.00 C ATOM 218 OG SER A 378 -3.424 4.247 3.654 1.00 0.00 O ATOM 0 H SER A 378 -5.741 5.257 0.859 1.00 0.00 H new ATOM 0 HA SER A 378 -3.181 4.040 0.709 1.00 0.00 H new ATOM 0 HB2 SER A 378 -3.334 5.793 2.278 1.00 0.00 H new ATOM 0 HB3 SER A 378 -4.951 5.341 2.780 1.00 0.00 H new ATOM 0 HG SER A 378 -3.356 4.858 4.417 1.00 0.00 H new ATOM 224 N CYS A 379 -3.140 1.947 2.328 1.00 0.00 N ATOM 225 CA CYS A 379 -3.231 0.539 2.857 1.00 0.00 C ATOM 226 C CYS A 379 -3.709 0.598 4.317 1.00 0.00 C ATOM 227 O CYS A 379 -3.573 1.621 4.962 1.00 0.00 O ATOM 228 CB CYS A 379 -1.802 -0.027 2.760 1.00 0.00 C ATOM 229 SG CYS A 379 -1.760 -1.735 3.353 1.00 0.00 S ATOM 0 H CYS A 379 -2.217 2.377 2.395 1.00 0.00 H new ATOM 0 HA CYS A 379 -3.931 -0.087 2.303 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.457 0.015 1.727 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.120 0.586 3.349 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.507 -2.533 2.359 1.00 0.00 H new ATOM 234 N MET A 380 -4.262 -0.472 4.857 1.00 0.00 N ATOM 235 CA MET A 380 -4.733 -0.421 6.294 1.00 0.00 C ATOM 236 C MET A 380 -3.547 -0.182 7.247 1.00 0.00 C ATOM 237 O MET A 380 -3.694 0.469 8.265 1.00 0.00 O ATOM 238 CB MET A 380 -5.381 -1.783 6.595 1.00 0.00 C ATOM 239 CG MET A 380 -6.577 -2.000 5.664 1.00 0.00 C ATOM 240 SD MET A 380 -7.721 -3.185 6.416 1.00 0.00 S ATOM 241 CE MET A 380 -6.820 -4.689 5.964 1.00 0.00 C ATOM 0 H MET A 380 -4.407 -1.362 4.379 1.00 0.00 H new ATOM 0 HA MET A 380 -5.439 0.397 6.439 1.00 0.00 H new ATOM 0 HB2 MET A 380 -4.652 -2.582 6.459 1.00 0.00 H new ATOM 0 HB3 MET A 380 -5.705 -1.821 7.635 1.00 0.00 H new ATOM 0 HG2 MET A 380 -7.085 -1.053 5.481 1.00 0.00 H new ATOM 0 HG3 MET A 380 -6.236 -2.371 4.697 1.00 0.00 H new ATOM 0 HE1 MET A 380 -7.358 -5.561 6.336 1.00 0.00 H new ATOM 0 HE2 MET A 380 -6.735 -4.750 4.879 1.00 0.00 H new ATOM 0 HE3 MET A 380 -5.823 -4.662 6.405 1.00 0.00 H new ATOM 251 N TYR A 381 -2.373 -0.696 6.933 1.00 0.00 N ATOM 252 CA TYR A 381 -1.194 -0.482 7.834 1.00 0.00 C ATOM 253 C TYR A 381 -0.356 0.732 7.377 1.00 0.00 C ATOM 254 O TYR A 381 0.391 1.287 8.161 1.00 0.00 O ATOM 255 CB TYR A 381 -0.369 -1.773 7.760 1.00 0.00 C ATOM 256 CG TYR A 381 -1.190 -2.916 8.307 1.00 0.00 C ATOM 257 CD1 TYR A 381 -1.557 -2.931 9.679 1.00 0.00 C ATOM 258 CD2 TYR A 381 -1.599 -3.973 7.450 1.00 0.00 C ATOM 259 CE1 TYR A 381 -2.332 -4.003 10.196 1.00 0.00 C ATOM 260 CE2 TYR A 381 -2.373 -5.046 7.968 1.00 0.00 C ATOM 261 CZ TYR A 381 -2.739 -5.061 9.342 1.00 0.00 C ATOM 262 OH TYR A 381 -3.492 -6.102 9.842 1.00 0.00 O ATOM 0 H TYR A 381 -2.185 -1.250 6.097 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.512 -0.268 8.855 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.081 -1.977 6.729 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.552 -1.664 8.332 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -1.247 -2.127 10.330 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -1.322 -3.961 6.406 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -2.612 -4.013 11.239 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -2.684 -5.851 7.318 1.00 0.00 H new ATOM 0 HH TYR A 381 -3.685 -6.740 9.124 1.00 0.00 H new ATOM 272 N GLY A 382 -0.473 1.166 6.132 1.00 0.00 N ATOM 273 CA GLY A 382 0.316 2.348 5.671 1.00 0.00 C ATOM 274 C GLY A 382 1.817 2.085 5.849 1.00 0.00 C ATOM 275 O GLY A 382 2.449 1.491 4.997 1.00 0.00 O ATOM 0 H GLY A 382 -1.080 0.749 5.426 1.00 0.00 H new ATOM 0 HA2 GLY A 382 0.097 2.554 4.623 1.00 0.00 H new ATOM 0 HA3 GLY A 382 0.025 3.232 6.238 1.00 0.00 H new ATOM 279 N ALA A 383 2.397 2.529 6.944 1.00 0.00 N ATOM 280 CA ALA A 383 3.869 2.299 7.154 1.00 0.00 C ATOM 281 C ALA A 383 4.142 0.935 7.820 1.00 0.00 C ATOM 282 O ALA A 383 5.243 0.424 7.723 1.00 0.00 O ATOM 283 CB ALA A 383 4.354 3.439 8.063 1.00 0.00 C ATOM 0 H ALA A 383 1.923 3.034 7.693 1.00 0.00 H new ATOM 0 HA ALA A 383 4.394 2.288 6.199 1.00 0.00 H new ATOM 0 HB1 ALA A 383 5.421 3.325 8.252 1.00 0.00 H new ATOM 0 HB2 ALA A 383 4.172 4.396 7.574 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.813 3.406 9.009 1.00 0.00 H new ATOM 289 N ASN A 384 3.176 0.337 8.499 1.00 0.00 N ATOM 290 CA ASN A 384 3.451 -0.990 9.156 1.00 0.00 C ATOM 291 C ASN A 384 3.045 -2.186 8.268 1.00 0.00 C ATOM 292 O ASN A 384 3.074 -3.310 8.728 1.00 0.00 O ATOM 293 CB ASN A 384 2.628 -0.995 10.452 1.00 0.00 C ATOM 294 CG ASN A 384 3.270 -0.047 11.471 1.00 0.00 C ATOM 295 OD1 ASN A 384 4.165 -0.438 12.194 1.00 0.00 O ATOM 296 ND2 ASN A 384 2.854 1.193 11.563 1.00 0.00 N ATOM 0 H ASN A 384 2.232 0.702 8.623 1.00 0.00 H new ATOM 0 HA ASN A 384 4.520 -1.102 9.338 1.00 0.00 H new ATOM 0 HB2 ASN A 384 1.604 -0.684 10.246 1.00 0.00 H new ATOM 0 HB3 ASN A 384 2.579 -2.005 10.860 1.00 0.00 H new ATOM 0 HD21 ASN A 384 3.281 1.825 12.240 1.00 0.00 H new ATOM 0 HD22 ASN A 384 2.103 1.525 10.958 1.00 0.00 H new ATOM 303 N CYS A 385 2.644 -1.975 7.016 1.00 0.00 N ATOM 304 CA CYS A 385 2.224 -3.138 6.132 1.00 0.00 C ATOM 305 C CYS A 385 3.189 -4.339 6.277 1.00 0.00 C ATOM 306 O CYS A 385 4.395 -4.172 6.279 1.00 0.00 O ATOM 307 CB CYS A 385 2.256 -2.609 4.683 1.00 0.00 C ATOM 308 SG CYS A 385 1.420 -3.781 3.581 1.00 0.00 S ATOM 0 H CYS A 385 2.590 -1.058 6.573 1.00 0.00 H new ATOM 0 HA CYS A 385 1.234 -3.495 6.416 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.768 -1.636 4.631 1.00 0.00 H new ATOM 0 HB3 CYS A 385 3.288 -2.466 4.361 1.00 0.00 H new ATOM 0 HG CYS A 385 0.238 -3.330 3.284 1.00 0.00 H new ATOM 313 N TYR A 386 2.663 -5.540 6.414 1.00 0.00 N ATOM 314 CA TYR A 386 3.559 -6.734 6.572 1.00 0.00 C ATOM 315 C TYR A 386 3.358 -7.779 5.445 1.00 0.00 C ATOM 316 O TYR A 386 4.308 -8.416 5.034 1.00 0.00 O ATOM 317 CB TYR A 386 3.229 -7.315 7.957 1.00 0.00 C ATOM 318 CG TYR A 386 1.832 -7.893 7.983 1.00 0.00 C ATOM 319 CD1 TYR A 386 1.590 -9.186 7.445 1.00 0.00 C ATOM 320 CD2 TYR A 386 0.763 -7.150 8.553 1.00 0.00 C ATOM 321 CE1 TYR A 386 0.280 -9.734 7.475 1.00 0.00 C ATOM 322 CE2 TYR A 386 -0.548 -7.699 8.583 1.00 0.00 C ATOM 323 CZ TYR A 386 -0.789 -8.991 8.043 1.00 0.00 C ATOM 324 OH TYR A 386 -2.061 -9.523 8.070 1.00 0.00 O ATOM 0 H TYR A 386 1.663 -5.741 6.423 1.00 0.00 H new ATOM 0 HA TYR A 386 4.608 -6.448 6.496 1.00 0.00 H new ATOM 0 HB2 TYR A 386 3.952 -8.090 8.212 1.00 0.00 H new ATOM 0 HB3 TYR A 386 3.318 -6.535 8.713 1.00 0.00 H new ATOM 0 HD1 TYR A 386 2.402 -9.752 7.013 1.00 0.00 H new ATOM 0 HD2 TYR A 386 0.947 -6.168 8.963 1.00 0.00 H new ATOM 0 HE1 TYR A 386 0.097 -10.716 7.066 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -1.360 -7.134 9.016 1.00 0.00 H new ATOM 0 HH TYR A 386 -2.673 -8.886 8.494 1.00 0.00 H new ATOM 334 N ARG A 387 2.144 -7.979 4.950 1.00 0.00 N ATOM 335 CA ARG A 387 1.922 -9.002 3.856 1.00 0.00 C ATOM 336 C ARG A 387 2.948 -8.824 2.717 1.00 0.00 C ATOM 337 O ARG A 387 3.594 -7.797 2.621 1.00 0.00 O ATOM 338 CB ARG A 387 0.496 -8.764 3.320 1.00 0.00 C ATOM 339 CG ARG A 387 0.374 -7.328 2.795 1.00 0.00 C ATOM 340 CD ARG A 387 -1.026 -6.776 3.113 1.00 0.00 C ATOM 341 NE ARG A 387 -1.964 -7.378 2.098 1.00 0.00 N ATOM 342 CZ ARG A 387 -3.262 -7.480 2.345 1.00 0.00 C ATOM 343 NH1 ARG A 387 -3.788 -7.031 3.462 1.00 0.00 N ATOM 344 NH2 ARG A 387 -4.049 -8.025 1.454 1.00 0.00 N ATOM 0 H ARG A 387 1.306 -7.483 5.253 1.00 0.00 H new ATOM 0 HA ARG A 387 2.043 -10.013 4.244 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.274 -9.473 2.523 1.00 0.00 H new ATOM 0 HB3 ARG A 387 -0.234 -8.935 4.111 1.00 0.00 H new ATOM 0 HG2 ARG A 387 1.136 -6.697 3.252 1.00 0.00 H new ATOM 0 HG3 ARG A 387 0.547 -7.308 1.719 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -1.327 -7.043 4.126 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -1.037 -5.688 3.054 1.00 0.00 H new ATOM 0 HE ARG A 387 -1.594 -7.712 1.208 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -3.194 -6.591 4.165 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -4.790 -7.122 3.626 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -3.663 -8.369 0.575 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -5.049 -8.106 1.638 1.00 0.00 H new ATOM 358 N LYS A 388 3.105 -9.811 1.860 1.00 0.00 N ATOM 359 CA LYS A 388 4.092 -9.681 0.743 1.00 0.00 C ATOM 360 C LYS A 388 3.436 -10.044 -0.602 1.00 0.00 C ATOM 361 O LYS A 388 3.903 -10.922 -1.305 1.00 0.00 O ATOM 362 CB LYS A 388 5.224 -10.660 1.083 1.00 0.00 C ATOM 363 CG LYS A 388 4.674 -12.084 1.211 1.00 0.00 C ATOM 364 CD LYS A 388 5.790 -13.089 0.922 1.00 0.00 C ATOM 365 CE LYS A 388 5.180 -14.399 0.419 1.00 0.00 C ATOM 366 NZ LYS A 388 4.354 -14.899 1.553 1.00 0.00 N ATOM 0 H LYS A 388 2.594 -10.694 1.888 1.00 0.00 H new ATOM 0 HA LYS A 388 4.462 -8.661 0.642 1.00 0.00 H new ATOM 0 HB2 LYS A 388 5.989 -10.626 0.307 1.00 0.00 H new ATOM 0 HB3 LYS A 388 5.703 -10.363 2.016 1.00 0.00 H new ATOM 0 HG2 LYS A 388 4.277 -12.243 2.214 1.00 0.00 H new ATOM 0 HG3 LYS A 388 3.849 -12.231 0.514 1.00 0.00 H new ATOM 0 HD2 LYS A 388 6.474 -12.684 0.176 1.00 0.00 H new ATOM 0 HD3 LYS A 388 6.373 -13.270 1.825 1.00 0.00 H new ATOM 0 HE2 LYS A 388 4.572 -14.235 -0.471 1.00 0.00 H new ATOM 0 HE3 LYS A 388 5.954 -15.117 0.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 4.197 -15.921 1.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 4.850 -14.719 2.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 3.438 -14.407 1.559 1.00 0.00 H new ATOM 380 N ASN A 389 2.360 -9.375 -0.967 1.00 0.00 N ATOM 381 CA ASN A 389 1.689 -9.690 -2.269 1.00 0.00 C ATOM 382 C ASN A 389 1.903 -8.547 -3.276 1.00 0.00 C ATOM 383 O ASN A 389 1.913 -7.394 -2.893 1.00 0.00 O ATOM 384 CB ASN A 389 0.200 -9.819 -1.938 1.00 0.00 C ATOM 385 CG ASN A 389 -0.093 -11.222 -1.393 1.00 0.00 C ATOM 386 OD1 ASN A 389 0.773 -11.854 -0.819 1.00 0.00 O ATOM 387 ND2 ASN A 389 -1.285 -11.744 -1.547 1.00 0.00 N ATOM 0 H ASN A 389 1.924 -8.631 -0.422 1.00 0.00 H new ATOM 0 HA ASN A 389 2.092 -10.598 -2.719 1.00 0.00 H new ATOM 0 HB2 ASN A 389 -0.085 -9.067 -1.202 1.00 0.00 H new ATOM 0 HB3 ASN A 389 -0.397 -9.634 -2.831 1.00 0.00 H new ATOM 0 HD21 ASN A 389 -1.484 -12.677 -1.186 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -2.014 -11.217 -2.028 1.00 0.00 H new ATOM 394 N PRO A 390 2.056 -8.892 -4.540 1.00 0.00 N ATOM 395 CA PRO A 390 2.252 -7.851 -5.572 1.00 0.00 C ATOM 396 C PRO A 390 0.923 -7.115 -5.852 1.00 0.00 C ATOM 397 O PRO A 390 0.771 -5.977 -5.458 1.00 0.00 O ATOM 398 CB PRO A 390 2.784 -8.627 -6.779 1.00 0.00 C ATOM 399 CG PRO A 390 2.334 -10.047 -6.587 1.00 0.00 C ATOM 400 CD PRO A 390 2.058 -10.249 -5.115 1.00 0.00 C ATOM 0 HA PRO A 390 2.945 -7.062 -5.280 1.00 0.00 H new ATOM 0 HB2 PRO A 390 2.394 -8.216 -7.710 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.871 -8.566 -6.834 1.00 0.00 H new ATOM 0 HG2 PRO A 390 1.438 -10.246 -7.175 1.00 0.00 H new ATOM 0 HG3 PRO A 390 3.101 -10.741 -6.931 1.00 0.00 H new ATOM 0 HD2 PRO A 390 1.101 -10.746 -4.957 1.00 0.00 H new ATOM 0 HD3 PRO A 390 2.822 -10.873 -4.652 1.00 0.00 H new ATOM 408 N VAL A 391 -0.031 -7.729 -6.537 1.00 0.00 N ATOM 409 CA VAL A 391 -1.352 -7.036 -6.848 1.00 0.00 C ATOM 410 C VAL A 391 -1.893 -6.216 -5.646 1.00 0.00 C ATOM 411 O VAL A 391 -2.573 -5.224 -5.844 1.00 0.00 O ATOM 412 CB VAL A 391 -2.342 -8.155 -7.248 1.00 0.00 C ATOM 413 CG1 VAL A 391 -3.761 -7.590 -7.422 1.00 0.00 C ATOM 414 CG2 VAL A 391 -1.891 -8.789 -8.578 1.00 0.00 C ATOM 0 H VAL A 391 0.044 -8.681 -6.896 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.216 -6.311 -7.651 1.00 0.00 H new ATOM 0 HB VAL A 391 -2.353 -8.904 -6.457 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -4.441 -8.394 -7.703 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -4.093 -7.145 -6.484 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -3.756 -6.829 -8.202 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -2.589 -9.578 -8.860 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -1.871 -8.026 -9.356 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -0.894 -9.212 -8.460 1.00 0.00 H new ATOM 424 N HIS A 392 -1.570 -6.570 -4.414 1.00 0.00 N ATOM 425 CA HIS A 392 -2.048 -5.738 -3.246 1.00 0.00 C ATOM 426 C HIS A 392 -1.415 -4.331 -3.353 1.00 0.00 C ATOM 427 O HIS A 392 -2.058 -3.340 -3.064 1.00 0.00 O ATOM 428 CB HIS A 392 -1.561 -6.479 -1.971 1.00 0.00 C ATOM 429 CG HIS A 392 -1.590 -5.576 -0.756 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.676 -5.519 0.104 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.659 -4.707 -0.242 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.374 -4.645 1.084 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.153 -4.121 0.922 1.00 0.00 N ATOM 0 H HIS A 392 -1.006 -7.384 -4.169 1.00 0.00 H new ATOM 0 HA HIS A 392 -3.131 -5.615 -3.224 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -2.191 -7.350 -1.793 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.547 -6.846 -2.128 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.546 -6.044 0.012 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.310 -4.508 -0.675 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -3.036 -4.397 1.900 1.00 0.00 H new ATOM 441 N PHE A 393 -0.168 -4.234 -3.789 1.00 0.00 N ATOM 442 CA PHE A 393 0.465 -2.874 -3.932 1.00 0.00 C ATOM 443 C PHE A 393 -0.340 -2.036 -4.937 1.00 0.00 C ATOM 444 O PHE A 393 -0.419 -0.828 -4.811 1.00 0.00 O ATOM 445 CB PHE A 393 1.897 -3.089 -4.451 1.00 0.00 C ATOM 446 CG PHE A 393 2.846 -3.173 -3.281 1.00 0.00 C ATOM 447 CD1 PHE A 393 3.367 -1.984 -2.700 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.215 -4.440 -2.759 1.00 0.00 C ATOM 449 CE1 PHE A 393 4.258 -2.065 -1.597 1.00 0.00 C ATOM 450 CE2 PHE A 393 4.106 -4.522 -1.654 1.00 0.00 C ATOM 451 CZ PHE A 393 4.627 -3.334 -1.073 1.00 0.00 C ATOM 0 H PHE A 393 0.426 -5.023 -4.046 1.00 0.00 H new ATOM 0 HA PHE A 393 0.479 -2.346 -2.979 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.948 -4.004 -5.042 1.00 0.00 H new ATOM 0 HB3 PHE A 393 2.184 -2.269 -5.109 1.00 0.00 H new ATOM 0 HD1 PHE A 393 3.085 -1.020 -3.097 1.00 0.00 H new ATOM 0 HD2 PHE A 393 2.819 -5.342 -3.201 1.00 0.00 H new ATOM 0 HE1 PHE A 393 4.655 -1.163 -1.156 1.00 0.00 H new ATOM 0 HE2 PHE A 393 4.387 -5.486 -1.256 1.00 0.00 H new ATOM 0 HZ PHE A 393 5.303 -3.395 -0.233 1.00 0.00 H new ATOM 461 N GLN A 394 -0.947 -2.660 -5.932 1.00 0.00 N ATOM 462 CA GLN A 394 -1.748 -1.861 -6.925 1.00 0.00 C ATOM 463 C GLN A 394 -3.144 -1.521 -6.363 1.00 0.00 C ATOM 464 O GLN A 394 -3.739 -0.536 -6.757 1.00 0.00 O ATOM 465 CB GLN A 394 -1.876 -2.731 -8.187 1.00 0.00 C ATOM 466 CG GLN A 394 -0.522 -2.806 -8.908 1.00 0.00 C ATOM 467 CD GLN A 394 0.166 -4.135 -8.575 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.067 -5.129 -9.232 1.00 0.00 O ATOM 469 NE2 GLN A 394 1.013 -4.197 -7.576 1.00 0.00 N ATOM 0 H GLN A 394 -0.923 -3.666 -6.096 1.00 0.00 H new ATOM 0 HA GLN A 394 -1.255 -0.914 -7.145 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.210 -3.733 -7.917 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -2.630 -2.312 -8.853 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -0.667 -2.720 -9.985 1.00 0.00 H new ATOM 0 HG3 GLN A 394 0.110 -1.972 -8.604 1.00 0.00 H new ATOM 0 HE21 GLN A 394 1.211 -3.363 -7.022 1.00 0.00 H new ATOM 0 HE22 GLN A 394 1.474 -5.079 -7.352 1.00 0.00 H new ATOM 478 N HIS A 395 -3.685 -2.325 -5.466 1.00 0.00 N ATOM 479 CA HIS A 395 -5.057 -2.018 -4.918 1.00 0.00 C ATOM 480 C HIS A 395 -4.994 -1.025 -3.738 1.00 0.00 C ATOM 481 O HIS A 395 -5.931 -0.281 -3.516 1.00 0.00 O ATOM 482 CB HIS A 395 -5.626 -3.354 -4.426 1.00 0.00 C ATOM 483 CG HIS A 395 -6.217 -4.114 -5.580 1.00 0.00 C ATOM 484 ND1 HIS A 395 -7.309 -4.954 -5.426 1.00 0.00 N ATOM 485 CD2 HIS A 395 -5.883 -4.174 -6.910 1.00 0.00 C ATOM 486 CE1 HIS A 395 -7.590 -5.479 -6.632 1.00 0.00 C ATOM 487 NE2 HIS A 395 -6.751 -5.036 -7.573 1.00 0.00 N ATOM 0 H HIS A 395 -3.245 -3.167 -5.095 1.00 0.00 H new ATOM 0 HA HIS A 395 -5.675 -1.557 -5.689 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -4.839 -3.944 -3.956 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.388 -3.177 -3.667 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.070 -3.634 -7.372 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -8.396 -6.174 -6.817 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -6.748 -5.278 -8.564 1.00 0.00 H new ATOM 496 N PHE A 396 -3.923 -1.013 -2.965 1.00 0.00 N ATOM 497 CA PHE A 396 -3.859 -0.075 -1.800 1.00 0.00 C ATOM 498 C PHE A 396 -2.609 0.817 -1.873 1.00 0.00 C ATOM 499 O PHE A 396 -1.533 0.359 -2.208 1.00 0.00 O ATOM 500 CB PHE A 396 -3.777 -0.977 -0.567 1.00 0.00 C ATOM 501 CG PHE A 396 -4.992 -1.870 -0.490 1.00 0.00 C ATOM 502 CD1 PHE A 396 -6.163 -1.421 0.177 1.00 0.00 C ATOM 503 CD2 PHE A 396 -4.959 -3.165 -1.075 1.00 0.00 C ATOM 504 CE1 PHE A 396 -7.302 -2.267 0.260 1.00 0.00 C ATOM 505 CE2 PHE A 396 -6.098 -4.010 -0.994 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.268 -3.561 -0.325 1.00 0.00 C ATOM 0 H PHE A 396 -3.103 -1.607 -3.093 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.722 0.591 -1.779 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -2.873 -1.584 -0.612 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -3.707 -0.368 0.334 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -6.188 -0.437 0.621 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -4.068 -3.506 -1.581 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -8.192 -1.926 0.767 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -6.074 -4.993 -1.441 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.133 -4.204 -0.261 1.00 0.00 H new ATOM 516 N SER A 397 -2.747 2.094 -1.575 1.00 0.00 N ATOM 517 CA SER A 397 -1.573 3.019 -1.646 1.00 0.00 C ATOM 518 C SER A 397 -0.654 2.858 -0.425 1.00 0.00 C ATOM 519 O SER A 397 -1.077 2.459 0.643 1.00 0.00 O ATOM 520 CB SER A 397 -2.133 4.453 -1.699 1.00 0.00 C ATOM 521 OG SER A 397 -3.552 4.410 -1.686 1.00 0.00 O ATOM 0 H SER A 397 -3.623 2.530 -1.287 1.00 0.00 H new ATOM 0 HA SER A 397 -0.973 2.792 -2.527 1.00 0.00 H new ATOM 0 HB2 SER A 397 -1.769 5.028 -0.848 1.00 0.00 H new ATOM 0 HB3 SER A 397 -1.782 4.958 -2.599 1.00 0.00 H new ATOM 0 HG SER A 397 -3.903 4.988 -2.395 1.00 0.00 H new ATOM 527 N HIS A 398 0.605 3.176 -0.596 1.00 0.00 N ATOM 528 CA HIS A 398 1.578 3.058 0.524 1.00 0.00 C ATOM 529 C HIS A 398 2.435 4.322 0.581 1.00 0.00 C ATOM 530 O HIS A 398 2.579 4.995 -0.415 1.00 0.00 O ATOM 531 CB HIS A 398 2.463 1.856 0.176 1.00 0.00 C ATOM 532 CG HIS A 398 1.698 0.568 0.316 1.00 0.00 C ATOM 533 ND1 HIS A 398 1.307 -0.178 -0.786 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.280 -0.142 1.416 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.689 -1.283 -0.329 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.645 -1.310 1.004 1.00 0.00 N ATOM 0 H HIS A 398 1.000 3.515 -1.473 1.00 0.00 H new ATOM 0 HA HIS A 398 1.083 2.933 1.487 1.00 0.00 H new ATOM 0 HB2 HIS A 398 2.833 1.955 -0.845 1.00 0.00 H new ATOM 0 HB3 HIS A 398 3.334 1.839 0.831 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.422 0.160 2.443 1.00 0.00 H new ATOM 0 HE1 HIS A 398 0.279 -2.054 -0.964 1.00 0.00 H new ATOM 0 HE2 HIS A 398 0.234 -2.032 1.595 1.00 0.00 H new ATOM 544 N PRO A 399 3.008 4.605 1.729 1.00 0.00 N ATOM 545 CA PRO A 399 3.881 5.801 1.843 1.00 0.00 C ATOM 546 C PRO A 399 5.063 5.628 0.879 1.00 0.00 C ATOM 547 O PRO A 399 5.604 4.544 0.757 1.00 0.00 O ATOM 548 CB PRO A 399 4.304 5.795 3.313 1.00 0.00 C ATOM 549 CG PRO A 399 4.138 4.374 3.741 1.00 0.00 C ATOM 550 CD PRO A 399 2.936 3.864 2.995 1.00 0.00 C ATOM 0 HA PRO A 399 3.410 6.748 1.580 1.00 0.00 H new ATOM 0 HB2 PRO A 399 5.335 6.128 3.431 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.683 6.464 3.908 1.00 0.00 H new ATOM 0 HG2 PRO A 399 5.025 3.787 3.503 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.989 4.304 4.819 1.00 0.00 H new ATOM 0 HD2 PRO A 399 2.984 2.786 2.838 1.00 0.00 H new ATOM 0 HD3 PRO A 399 2.009 4.067 3.532 1.00 0.00 H new ATOM 558 N GLY A 400 5.438 6.661 0.153 1.00 0.00 N ATOM 559 CA GLY A 400 6.542 6.504 -0.838 1.00 0.00 C ATOM 560 C GLY A 400 5.955 6.313 -2.262 1.00 0.00 C ATOM 561 O GLY A 400 6.699 6.150 -3.213 1.00 0.00 O ATOM 0 H GLY A 400 5.029 7.594 0.207 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.188 7.382 -0.817 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.160 5.647 -0.573 1.00 0.00 H new ATOM 565 N ASP A 401 4.636 6.351 -2.431 1.00 0.00 N ATOM 566 CA ASP A 401 4.048 6.192 -3.788 1.00 0.00 C ATOM 567 C ASP A 401 3.405 7.520 -4.204 1.00 0.00 C ATOM 568 O ASP A 401 2.822 8.206 -3.386 1.00 0.00 O ATOM 569 CB ASP A 401 2.995 5.091 -3.647 1.00 0.00 C ATOM 570 CG ASP A 401 3.605 3.747 -4.045 1.00 0.00 C ATOM 571 OD1 ASP A 401 4.395 3.226 -3.277 1.00 0.00 O ATOM 572 OD2 ASP A 401 3.274 3.261 -5.115 1.00 0.00 O ATOM 0 H ASP A 401 3.959 6.485 -1.680 1.00 0.00 H new ATOM 0 HA ASP A 401 4.785 5.930 -4.547 1.00 0.00 H new ATOM 0 HB2 ASP A 401 2.634 5.048 -2.620 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.135 5.313 -4.278 1.00 0.00 H new ATOM 577 N SER A 402 3.514 7.900 -5.459 1.00 0.00 N ATOM 578 CA SER A 402 2.905 9.209 -5.899 1.00 0.00 C ATOM 579 C SER A 402 1.415 9.310 -5.506 1.00 0.00 C ATOM 580 O SER A 402 0.899 10.403 -5.364 1.00 0.00 O ATOM 581 CB SER A 402 3.053 9.274 -7.427 1.00 0.00 C ATOM 582 OG SER A 402 4.428 9.425 -7.760 1.00 0.00 O ATOM 0 H SER A 402 3.990 7.372 -6.190 1.00 0.00 H new ATOM 0 HA SER A 402 3.413 10.039 -5.409 1.00 0.00 H new ATOM 0 HB2 SER A 402 2.654 8.367 -7.881 1.00 0.00 H new ATOM 0 HB3 SER A 402 2.477 10.109 -7.825 1.00 0.00 H new ATOM 0 HG SER A 402 4.526 9.465 -8.734 1.00 0.00 H new ATOM 588 N ASP A 403 0.705 8.201 -5.349 1.00 0.00 N ATOM 589 CA ASP A 403 -0.756 8.298 -4.992 1.00 0.00 C ATOM 590 C ASP A 403 -1.023 8.117 -3.480 1.00 0.00 C ATOM 591 O ASP A 403 -2.161 8.215 -3.062 1.00 0.00 O ATOM 592 CB ASP A 403 -1.448 7.169 -5.772 1.00 0.00 C ATOM 593 CG ASP A 403 -1.242 7.376 -7.273 1.00 0.00 C ATOM 594 OD1 ASP A 403 -1.504 8.470 -7.744 1.00 0.00 O ATOM 595 OD2 ASP A 403 -0.827 6.433 -7.929 1.00 0.00 O ATOM 0 H ASP A 403 1.069 7.254 -5.451 1.00 0.00 H new ATOM 0 HA ASP A 403 -1.131 9.290 -5.245 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -1.042 6.204 -5.469 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -2.513 7.154 -5.540 1.00 0.00 H new ATOM 600 N TYR A 404 -0.021 7.833 -2.653 1.00 0.00 N ATOM 601 CA TYR A 404 -0.285 7.636 -1.172 1.00 0.00 C ATOM 602 C TYR A 404 -1.216 8.728 -0.615 1.00 0.00 C ATOM 603 O TYR A 404 -1.132 9.878 -1.002 1.00 0.00 O ATOM 604 CB TYR A 404 1.082 7.711 -0.467 1.00 0.00 C ATOM 605 CG TYR A 404 0.910 7.421 1.008 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.209 6.258 1.430 1.00 0.00 C ATOM 607 CD2 TYR A 404 1.440 8.319 1.974 1.00 0.00 C ATOM 608 CE1 TYR A 404 0.038 5.993 2.815 1.00 0.00 C ATOM 609 CE2 TYR A 404 1.272 8.053 3.361 1.00 0.00 C ATOM 610 CZ TYR A 404 0.569 6.891 3.782 1.00 0.00 C ATOM 611 OH TYR A 404 0.399 6.634 5.129 1.00 0.00 O ATOM 0 H TYR A 404 0.954 7.731 -2.936 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.778 6.678 -1.003 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.771 6.993 -0.911 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.520 8.700 -0.605 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.194 5.575 0.697 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.971 9.204 1.655 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -0.495 5.110 3.134 1.00 0.00 H new ATOM 0 HE2 TYR A 404 1.678 8.734 4.094 1.00 0.00 H new ATOM 0 HH TYR A 404 0.823 7.345 5.654 1.00 0.00 H new