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 124:sc= 0.532 USER MOD Set 1.2: A 385 CYS SG : rot -73:sc= 1.28 USER MOD Set 1.3: A 392 HIS : no HE2:sc= 0.445 K(o=1.1,f=0.25) USER MOD Set 1.4: A 398 HIS : no HE2:sc= -1.14 K(o=1.1,f=-0.29) USER MOD Set 2.1: A 381 TYR OH : rot -83:sc= 2.11 USER MOD Set 2.2: A 386 TYR OH : rot 130:sc= 0.286 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=-0.00383 USER MOD Single : A 380 MET CE :methyl -159:sc= -0.082 (180deg=-1.16) USER MOD Single : A 384 ASN : amide:sc= -0.105 X(o=-0.11,f=-0.11) USER MOD Single : A 388 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 389 ASN : amide:sc= -0.0931 X(o=-0.093,f=-0.46) USER MOD Single : A 394 GLN : amide:sc= -0.743 K(o=-0.74,f=-2.8!) USER MOD Single : A 395 HIS : no HD1:sc= -1.51 K(o=-1.5,f=-2.1!) USER MOD Single : A 397 SER OG : rot -179:sc= -3.31! 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 -3.730 6.251 -10.758 1.00 0.00 N ATOM 138 CA VAL A 374 -4.944 6.606 -9.980 1.00 0.00 C ATOM 139 C VAL A 374 -4.597 6.770 -8.489 1.00 0.00 C ATOM 140 O VAL A 374 -3.577 6.289 -8.032 1.00 0.00 O ATOM 141 CB VAL A 374 -5.905 5.435 -10.202 1.00 0.00 C ATOM 142 CG1 VAL A 374 -5.296 4.139 -9.653 1.00 0.00 C ATOM 143 CG2 VAL A 374 -7.231 5.720 -9.494 1.00 0.00 C ATOM 0 HA VAL A 374 -5.382 7.553 -10.296 1.00 0.00 H new ATOM 0 HB VAL A 374 -6.080 5.318 -11.271 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -5.989 3.314 -9.817 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -4.357 3.932 -10.167 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -5.109 4.249 -8.585 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -7.915 4.886 -9.652 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -7.053 5.846 -8.426 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -7.671 6.632 -9.899 1.00 0.00 H new ATOM 153 N LYS A 375 -5.440 7.435 -7.730 1.00 0.00 N ATOM 154 CA LYS A 375 -5.149 7.612 -6.265 1.00 0.00 C ATOM 155 C LYS A 375 -5.646 6.377 -5.494 1.00 0.00 C ATOM 156 O LYS A 375 -6.725 6.386 -4.931 1.00 0.00 O ATOM 157 CB LYS A 375 -5.912 8.868 -5.814 1.00 0.00 C ATOM 158 CG LYS A 375 -5.307 9.404 -4.513 1.00 0.00 C ATOM 159 CD LYS A 375 -6.331 10.297 -3.801 1.00 0.00 C ATOM 160 CE LYS A 375 -6.063 11.766 -4.143 1.00 0.00 C ATOM 161 NZ LYS A 375 -7.291 12.492 -3.712 1.00 0.00 N ATOM 0 H LYS A 375 -6.308 7.859 -8.056 1.00 0.00 H new ATOM 0 HA LYS A 375 -4.081 7.721 -6.076 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -5.864 9.632 -6.590 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -6.965 8.631 -5.665 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -5.019 8.576 -3.866 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -4.401 9.971 -4.728 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -7.341 10.022 -4.105 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -6.270 10.148 -2.723 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -5.181 12.138 -3.622 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -5.881 11.896 -5.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -7.183 13.507 -3.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -8.113 12.121 -4.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -7.435 12.356 -2.691 1.00 0.00 H new ATOM 175 N ARG A 376 -4.857 5.318 -5.458 1.00 0.00 N ATOM 176 CA ARG A 376 -5.297 4.097 -4.707 1.00 0.00 C ATOM 177 C ARG A 376 -5.510 4.462 -3.235 1.00 0.00 C ATOM 178 O ARG A 376 -4.905 5.392 -2.731 1.00 0.00 O ATOM 179 CB ARG A 376 -4.206 3.020 -4.854 1.00 0.00 C ATOM 180 CG ARG A 376 -4.695 1.906 -5.791 1.00 0.00 C ATOM 181 CD ARG A 376 -5.940 1.219 -5.186 1.00 0.00 C ATOM 182 NE ARG A 376 -7.148 1.785 -5.892 1.00 0.00 N ATOM 183 CZ ARG A 376 -8.342 1.787 -5.313 1.00 0.00 C ATOM 184 NH1 ARG A 376 -8.535 1.243 -4.131 1.00 0.00 N ATOM 185 NH2 ARG A 376 -9.361 2.321 -5.937 1.00 0.00 N ATOM 0 H ARG A 376 -3.945 5.251 -5.909 1.00 0.00 H new ATOM 0 HA ARG A 376 -6.236 3.712 -5.104 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -3.294 3.466 -5.250 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -3.960 2.604 -3.877 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -4.937 2.322 -6.769 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -3.903 1.173 -5.944 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -5.887 0.139 -5.320 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -5.999 1.404 -4.114 1.00 0.00 H new ATOM 0 HE ARG A 376 -7.045 2.172 -6.830 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -7.757 0.806 -3.637 1.00 0.00 H new ATOM 0 HH12 ARG A 376 -9.463 1.258 -3.708 1.00 0.00 H new ATOM 0 HH21 ARG A 376 -9.234 2.732 -6.862 1.00 0.00 H new ATOM 0 HH22 ARG A 376 -10.282 2.326 -5.498 1.00 0.00 H new ATOM 199 N THR A 377 -6.372 3.755 -2.550 1.00 0.00 N ATOM 200 CA THR A 377 -6.624 4.088 -1.115 1.00 0.00 C ATOM 201 C THR A 377 -5.418 3.652 -0.278 1.00 0.00 C ATOM 202 O THR A 377 -4.837 2.617 -0.535 1.00 0.00 O ATOM 203 CB THR A 377 -7.912 3.325 -0.727 1.00 0.00 C ATOM 204 OG1 THR A 377 -8.431 3.829 0.507 1.00 0.00 O ATOM 205 CG2 THR A 377 -7.638 1.817 -0.609 1.00 0.00 C ATOM 0 H THR A 377 -6.908 2.969 -2.917 1.00 0.00 H new ATOM 0 HA THR A 377 -6.756 5.156 -0.941 1.00 0.00 H new ATOM 0 HB THR A 377 -8.652 3.479 -1.513 1.00 0.00 H new ATOM 0 HG1 THR A 377 -9.247 3.340 0.743 1.00 0.00 H new ATOM 0 HG21 THR A 377 -8.558 1.300 -0.335 1.00 0.00 H new ATOM 0 HG22 THR A 377 -7.279 1.437 -1.565 1.00 0.00 H new ATOM 0 HG23 THR A 377 -6.883 1.643 0.157 1.00 0.00 H new ATOM 213 N SER A 378 -5.037 4.421 0.722 1.00 0.00 N ATOM 214 CA SER A 378 -3.854 4.008 1.559 1.00 0.00 C ATOM 215 C SER A 378 -4.096 2.590 2.091 1.00 0.00 C ATOM 216 O SER A 378 -5.230 2.152 2.168 1.00 0.00 O ATOM 217 CB SER A 378 -3.750 5.009 2.718 1.00 0.00 C ATOM 218 OG SER A 378 -3.243 4.345 3.868 1.00 0.00 O ATOM 0 H SER A 378 -5.482 5.298 0.992 1.00 0.00 H new ATOM 0 HA SER A 378 -2.929 4.006 0.982 1.00 0.00 H new ATOM 0 HB2 SER A 378 -3.095 5.835 2.442 1.00 0.00 H new ATOM 0 HB3 SER A 378 -4.729 5.437 2.933 1.00 0.00 H new ATOM 0 HG SER A 378 -3.174 4.982 4.610 1.00 0.00 H new ATOM 224 N CYS A 379 -3.068 1.864 2.460 1.00 0.00 N ATOM 225 CA CYS A 379 -3.302 0.470 2.983 1.00 0.00 C ATOM 226 C CYS A 379 -3.757 0.515 4.453 1.00 0.00 C ATOM 227 O CYS A 379 -3.481 1.465 5.162 1.00 0.00 O ATOM 228 CB CYS A 379 -1.955 -0.257 2.863 1.00 0.00 C ATOM 229 SG CYS A 379 -2.194 -2.033 3.095 1.00 0.00 S ATOM 0 H CYS A 379 -2.094 2.164 2.425 1.00 0.00 H new ATOM 0 HA CYS A 379 -4.084 -0.040 2.421 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.514 -0.065 1.885 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.257 0.126 3.608 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.730 -2.672 2.062 1.00 0.00 H new ATOM 234 N MET A 380 -4.445 -0.510 4.922 1.00 0.00 N ATOM 235 CA MET A 380 -4.902 -0.518 6.364 1.00 0.00 C ATOM 236 C MET A 380 -3.700 -0.371 7.322 1.00 0.00 C ATOM 237 O MET A 380 -3.844 0.133 8.421 1.00 0.00 O ATOM 238 CB MET A 380 -5.591 -1.872 6.611 1.00 0.00 C ATOM 239 CG MET A 380 -6.817 -2.010 5.706 1.00 0.00 C ATOM 240 SD MET A 380 -7.887 -3.327 6.339 1.00 0.00 S ATOM 241 CE MET A 380 -6.653 -4.653 6.349 1.00 0.00 C ATOM 0 H MET A 380 -4.708 -1.332 4.379 1.00 0.00 H new ATOM 0 HA MET A 380 -5.579 0.316 6.548 1.00 0.00 H new ATOM 0 HB2 MET A 380 -4.892 -2.685 6.416 1.00 0.00 H new ATOM 0 HB3 MET A 380 -5.890 -1.952 7.656 1.00 0.00 H new ATOM 0 HG2 MET A 380 -7.364 -1.068 5.670 1.00 0.00 H new ATOM 0 HG3 MET A 380 -6.506 -2.237 4.686 1.00 0.00 H new ATOM 0 HE1 MET A 380 -7.157 -5.619 6.344 1.00 0.00 H new ATOM 0 HE2 MET A 380 -6.021 -4.569 5.465 1.00 0.00 H new ATOM 0 HE3 MET A 380 -6.037 -4.570 7.244 1.00 0.00 H new ATOM 251 N TYR A 381 -2.515 -0.795 6.920 1.00 0.00 N ATOM 252 CA TYR A 381 -1.324 -0.653 7.825 1.00 0.00 C ATOM 253 C TYR A 381 -0.718 0.755 7.712 1.00 0.00 C ATOM 254 O TYR A 381 -0.060 1.216 8.627 1.00 0.00 O ATOM 255 CB TYR A 381 -0.313 -1.711 7.373 1.00 0.00 C ATOM 256 CG TYR A 381 -0.914 -3.078 7.574 1.00 0.00 C ATOM 257 CD1 TYR A 381 -1.012 -3.623 8.882 1.00 0.00 C ATOM 258 CD2 TYR A 381 -1.382 -3.819 6.456 1.00 0.00 C ATOM 259 CE1 TYR A 381 -1.578 -4.911 9.073 1.00 0.00 C ATOM 260 CE2 TYR A 381 -1.946 -5.109 6.647 1.00 0.00 C ATOM 261 CZ TYR A 381 -2.044 -5.654 7.954 1.00 0.00 C ATOM 262 OH TYR A 381 -2.589 -6.908 8.139 1.00 0.00 O ATOM 0 H TYR A 381 -2.326 -1.227 6.016 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.605 -0.794 8.869 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.056 -1.563 6.324 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.611 -1.618 7.944 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -0.656 -3.058 9.731 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -1.309 -3.402 5.462 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -1.654 -5.326 10.067 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -2.300 -5.675 5.798 1.00 0.00 H new ATOM 0 HH TYR A 381 -1.870 -7.572 8.195 1.00 0.00 H new ATOM 272 N GLY A 382 -0.925 1.451 6.608 1.00 0.00 N ATOM 273 CA GLY A 382 -0.351 2.818 6.475 1.00 0.00 C ATOM 274 C GLY A 382 1.177 2.725 6.362 1.00 0.00 C ATOM 275 O GLY A 382 1.709 2.618 5.280 1.00 0.00 O ATOM 0 H GLY A 382 -1.464 1.125 5.806 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.762 3.312 5.594 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.626 3.425 7.338 1.00 0.00 H new ATOM 279 N ALA A 383 1.886 2.761 7.472 1.00 0.00 N ATOM 280 CA ALA A 383 3.380 2.678 7.404 1.00 0.00 C ATOM 281 C ALA A 383 3.925 1.321 7.892 1.00 0.00 C ATOM 282 O ALA A 383 5.126 1.178 8.041 1.00 0.00 O ATOM 283 CB ALA A 383 3.887 3.800 8.314 1.00 0.00 C ATOM 0 H ALA A 383 1.496 2.843 8.411 1.00 0.00 H new ATOM 0 HA ALA A 383 3.717 2.777 6.372 1.00 0.00 H new ATOM 0 HB1 ALA A 383 4.977 3.803 8.316 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.522 4.759 7.947 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.523 3.638 9.329 1.00 0.00 H new ATOM 289 N ASN A 384 3.094 0.326 8.164 1.00 0.00 N ATOM 290 CA ASN A 384 3.649 -0.973 8.655 1.00 0.00 C ATOM 291 C ASN A 384 3.062 -2.184 7.904 1.00 0.00 C ATOM 292 O ASN A 384 2.933 -3.244 8.480 1.00 0.00 O ATOM 293 CB ASN A 384 3.255 -1.025 10.131 1.00 0.00 C ATOM 294 CG ASN A 384 4.026 0.052 10.904 1.00 0.00 C ATOM 295 OD1 ASN A 384 5.189 -0.124 11.211 1.00 0.00 O ATOM 296 ND2 ASN A 384 3.431 1.172 11.236 1.00 0.00 N ATOM 0 H ASN A 384 2.079 0.363 8.067 1.00 0.00 H new ATOM 0 HA ASN A 384 4.726 -1.025 8.495 1.00 0.00 H new ATOM 0 HB2 ASN A 384 2.182 -0.866 10.238 1.00 0.00 H new ATOM 0 HB3 ASN A 384 3.474 -2.010 10.542 1.00 0.00 H new ATOM 0 HD21 ASN A 384 3.944 1.889 11.749 1.00 0.00 H new ATOM 0 HD22 ASN A 384 2.455 1.326 10.981 1.00 0.00 H new ATOM 303 N CYS A 385 2.698 -2.047 6.642 1.00 0.00 N ATOM 304 CA CYS A 385 2.114 -3.231 5.887 1.00 0.00 C ATOM 305 C CYS A 385 3.101 -4.422 5.870 1.00 0.00 C ATOM 306 O CYS A 385 3.831 -4.609 4.915 1.00 0.00 O ATOM 307 CB CYS A 385 1.857 -2.736 4.450 1.00 0.00 C ATOM 308 SG CYS A 385 0.951 -3.992 3.511 1.00 0.00 S ATOM 0 H CYS A 385 2.776 -1.184 6.104 1.00 0.00 H new ATOM 0 HA CYS A 385 1.200 -3.583 6.365 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.287 -1.807 4.474 1.00 0.00 H new ATOM 0 HB3 CYS A 385 2.804 -2.516 3.958 1.00 0.00 H new ATOM 0 HG CYS A 385 1.746 -4.982 3.231 1.00 0.00 H new ATOM 313 N TYR A 386 3.143 -5.217 6.925 1.00 0.00 N ATOM 314 CA TYR A 386 4.106 -6.383 6.961 1.00 0.00 C ATOM 315 C TYR A 386 3.895 -7.337 5.767 1.00 0.00 C ATOM 316 O TYR A 386 4.832 -7.981 5.328 1.00 0.00 O ATOM 317 CB TYR A 386 3.859 -7.123 8.295 1.00 0.00 C ATOM 318 CG TYR A 386 2.477 -7.744 8.310 1.00 0.00 C ATOM 319 CD1 TYR A 386 2.256 -8.989 7.661 1.00 0.00 C ATOM 320 CD2 TYR A 386 1.406 -7.090 8.976 1.00 0.00 C ATOM 321 CE1 TYR A 386 0.964 -9.580 7.677 1.00 0.00 C ATOM 322 CE2 TYR A 386 0.112 -7.683 8.992 1.00 0.00 C ATOM 323 CZ TYR A 386 -0.108 -8.928 8.342 1.00 0.00 C ATOM 324 OH TYR A 386 -1.362 -9.504 8.359 1.00 0.00 O ATOM 0 H TYR A 386 2.559 -5.112 7.755 1.00 0.00 H new ATOM 0 HA TYR A 386 5.133 -6.024 6.889 1.00 0.00 H new ATOM 0 HB2 TYR A 386 4.614 -7.897 8.433 1.00 0.00 H new ATOM 0 HB3 TYR A 386 3.960 -6.427 9.128 1.00 0.00 H new ATOM 0 HD1 TYR A 386 3.071 -9.486 7.155 1.00 0.00 H new ATOM 0 HD2 TYR A 386 1.573 -6.144 9.470 1.00 0.00 H new ATOM 0 HE1 TYR A 386 0.797 -10.526 7.183 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -0.703 -7.187 9.498 1.00 0.00 H new ATOM 0 HH TYR A 386 -1.701 -9.524 9.278 1.00 0.00 H new ATOM 334 N ARG A 387 2.690 -7.447 5.239 1.00 0.00 N ATOM 335 CA ARG A 387 2.478 -8.378 4.079 1.00 0.00 C ATOM 336 C ARG A 387 2.651 -7.627 2.749 1.00 0.00 C ATOM 337 O ARG A 387 2.428 -6.433 2.676 1.00 0.00 O ATOM 338 CB ARG A 387 1.049 -8.942 4.214 1.00 0.00 C ATOM 339 CG ARG A 387 0.002 -7.827 4.035 1.00 0.00 C ATOM 340 CD ARG A 387 -0.803 -8.063 2.750 1.00 0.00 C ATOM 341 NE ARG A 387 -2.234 -7.890 3.149 1.00 0.00 N ATOM 342 CZ ARG A 387 -2.884 -8.836 3.811 1.00 0.00 C ATOM 343 NH1 ARG A 387 -2.298 -9.962 4.150 1.00 0.00 N ATOM 344 NH2 ARG A 387 -4.135 -8.651 4.141 1.00 0.00 N ATOM 0 H ARG A 387 1.862 -6.943 5.555 1.00 0.00 H new ATOM 0 HA ARG A 387 3.210 -9.186 4.085 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.889 -9.721 3.468 1.00 0.00 H new ATOM 0 HB3 ARG A 387 0.928 -9.407 5.192 1.00 0.00 H new ATOM 0 HG2 ARG A 387 -0.668 -7.805 4.895 1.00 0.00 H new ATOM 0 HG3 ARG A 387 0.496 -6.857 3.991 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -0.522 -7.352 1.973 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -0.623 -9.061 2.350 1.00 0.00 H new ATOM 0 HE ARG A 387 -2.719 -7.026 2.907 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -1.321 -10.123 3.904 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -2.820 -10.675 4.660 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -4.606 -7.782 3.889 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -4.641 -9.376 4.651 1.00 0.00 H new ATOM 358 N LYS A 388 3.048 -8.315 1.699 1.00 0.00 N ATOM 359 CA LYS A 388 3.232 -7.631 0.382 1.00 0.00 C ATOM 360 C LYS A 388 2.967 -8.611 -0.773 1.00 0.00 C ATOM 361 O LYS A 388 3.502 -9.704 -0.797 1.00 0.00 O ATOM 362 CB LYS A 388 4.688 -7.156 0.373 1.00 0.00 C ATOM 363 CG LYS A 388 5.632 -8.349 0.545 1.00 0.00 C ATOM 364 CD LYS A 388 7.068 -7.844 0.686 1.00 0.00 C ATOM 365 CE LYS A 388 8.033 -8.878 0.104 1.00 0.00 C ATOM 366 NZ LYS A 388 9.198 -8.877 1.030 1.00 0.00 N ATOM 0 H LYS A 388 3.250 -9.315 1.701 1.00 0.00 H new ATOM 0 HA LYS A 388 2.538 -6.800 0.251 1.00 0.00 H new ATOM 0 HB2 LYS A 388 4.905 -6.643 -0.564 1.00 0.00 H new ATOM 0 HB3 LYS A 388 4.849 -6.436 1.176 1.00 0.00 H new ATOM 0 HG2 LYS A 388 5.350 -8.926 1.425 1.00 0.00 H new ATOM 0 HG3 LYS A 388 5.552 -9.017 -0.313 1.00 0.00 H new ATOM 0 HD2 LYS A 388 7.182 -6.892 0.167 1.00 0.00 H new ATOM 0 HD3 LYS A 388 7.300 -7.665 1.736 1.00 0.00 H new ATOM 0 HE2 LYS A 388 7.571 -9.864 0.051 1.00 0.00 H new ATOM 0 HE3 LYS A 388 8.333 -8.612 -0.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 9.906 -9.563 0.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 9.621 -7.927 1.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 8.882 -9.140 1.985 1.00 0.00 H new ATOM 380 N ASN A 389 2.139 -8.234 -1.724 1.00 0.00 N ATOM 381 CA ASN A 389 1.841 -9.150 -2.864 1.00 0.00 C ATOM 382 C ASN A 389 2.020 -8.410 -4.200 1.00 0.00 C ATOM 383 O ASN A 389 2.141 -7.201 -4.217 1.00 0.00 O ATOM 384 CB ASN A 389 0.376 -9.558 -2.669 1.00 0.00 C ATOM 385 CG ASN A 389 0.302 -10.983 -2.104 1.00 0.00 C ATOM 386 OD1 ASN A 389 1.228 -11.442 -1.465 1.00 0.00 O ATOM 387 ND2 ASN A 389 -0.768 -11.712 -2.311 1.00 0.00 N ATOM 0 H ASN A 389 1.661 -7.334 -1.755 1.00 0.00 H new ATOM 0 HA ASN A 389 2.507 -10.013 -2.887 1.00 0.00 H new ATOM 0 HB2 ASN A 389 -0.117 -8.862 -1.990 1.00 0.00 H new ATOM 0 HB3 ASN A 389 -0.155 -9.506 -3.620 1.00 0.00 H new ATOM 0 HD21 ASN A 389 -0.820 -12.659 -1.936 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -1.548 -11.332 -2.847 1.00 0.00 H new ATOM 394 N PRO A 390 2.024 -9.156 -5.286 1.00 0.00 N ATOM 395 CA PRO A 390 2.184 -8.531 -6.623 1.00 0.00 C ATOM 396 C PRO A 390 0.915 -7.747 -7.007 1.00 0.00 C ATOM 397 O PRO A 390 0.997 -6.721 -7.640 1.00 0.00 O ATOM 398 CB PRO A 390 2.396 -9.725 -7.556 1.00 0.00 C ATOM 399 CG PRO A 390 1.754 -10.879 -6.857 1.00 0.00 C ATOM 400 CD PRO A 390 1.878 -10.620 -5.378 1.00 0.00 C ATOM 0 HA PRO A 390 3.004 -7.815 -6.666 1.00 0.00 H new ATOM 0 HB2 PRO A 390 1.940 -9.550 -8.531 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.457 -9.908 -7.728 1.00 0.00 H new ATOM 0 HG2 PRO A 390 0.707 -10.972 -7.146 1.00 0.00 H new ATOM 0 HG3 PRO A 390 2.243 -11.815 -7.127 1.00 0.00 H new ATOM 0 HD2 PRO A 390 0.999 -10.969 -4.836 1.00 0.00 H new ATOM 0 HD3 PRO A 390 2.739 -11.135 -4.953 1.00 0.00 H new ATOM 408 N VAL A 391 -0.253 -8.218 -6.621 1.00 0.00 N ATOM 409 CA VAL A 391 -1.527 -7.486 -6.949 1.00 0.00 C ATOM 410 C VAL A 391 -1.974 -6.582 -5.777 1.00 0.00 C ATOM 411 O VAL A 391 -2.718 -5.642 -5.979 1.00 0.00 O ATOM 412 CB VAL A 391 -2.575 -8.573 -7.218 1.00 0.00 C ATOM 413 CG1 VAL A 391 -3.914 -7.927 -7.590 1.00 0.00 C ATOM 414 CG2 VAL A 391 -2.109 -9.467 -8.370 1.00 0.00 C ATOM 0 H VAL A 391 -0.379 -9.080 -6.091 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.391 -6.830 -7.809 1.00 0.00 H new ATOM 0 HB VAL A 391 -2.700 -9.173 -6.317 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -4.653 -8.705 -7.780 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -4.254 -7.296 -6.769 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -3.788 -7.320 -8.486 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -2.856 -10.238 -8.558 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -1.976 -8.864 -9.268 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -1.162 -9.937 -8.106 1.00 0.00 H new ATOM 424 N HIS A 392 -1.540 -6.849 -4.555 1.00 0.00 N ATOM 425 CA HIS A 392 -1.964 -5.985 -3.392 1.00 0.00 C ATOM 426 C HIS A 392 -1.435 -4.556 -3.591 1.00 0.00 C ATOM 427 O HIS A 392 -2.126 -3.595 -3.308 1.00 0.00 O ATOM 428 CB HIS A 392 -1.346 -6.648 -2.142 1.00 0.00 C ATOM 429 CG HIS A 392 -1.496 -5.769 -0.933 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.576 -5.866 -0.075 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.686 -4.793 -0.418 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.388 -4.972 0.911 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.249 -4.290 0.750 1.00 0.00 N ATOM 0 H HIS A 392 -0.917 -7.620 -4.316 1.00 0.00 H new ATOM 0 HA HIS A 392 -3.047 -5.909 -3.297 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -1.829 -7.608 -1.960 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.290 -6.851 -2.319 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.369 -6.499 -0.172 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.247 -4.464 -0.852 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -3.073 -4.823 1.733 1.00 0.00 H new ATOM 441 N PHE A 393 -0.229 -4.402 -4.110 1.00 0.00 N ATOM 442 CA PHE A 393 0.303 -3.013 -4.357 1.00 0.00 C ATOM 443 C PHE A 393 -0.675 -2.233 -5.254 1.00 0.00 C ATOM 444 O PHE A 393 -0.746 -1.018 -5.185 1.00 0.00 O ATOM 445 CB PHE A 393 1.656 -3.176 -5.068 1.00 0.00 C ATOM 446 CG PHE A 393 2.755 -3.286 -4.038 1.00 0.00 C ATOM 447 CD1 PHE A 393 3.025 -2.194 -3.172 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.517 -4.482 -3.934 1.00 0.00 C ATOM 449 CE1 PHE A 393 4.056 -2.295 -2.200 1.00 0.00 C ATOM 450 CE2 PHE A 393 4.549 -4.583 -2.961 1.00 0.00 C ATOM 451 CZ PHE A 393 4.818 -3.490 -2.094 1.00 0.00 C ATOM 0 H PHE A 393 0.399 -5.163 -4.369 1.00 0.00 H new ATOM 0 HA PHE A 393 0.417 -2.462 -3.424 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.643 -4.065 -5.698 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.840 -2.324 -5.723 1.00 0.00 H new ATOM 0 HD1 PHE A 393 2.446 -1.286 -3.252 1.00 0.00 H new ATOM 0 HD2 PHE A 393 3.312 -5.313 -4.593 1.00 0.00 H new ATOM 0 HE1 PHE A 393 4.261 -1.464 -1.542 1.00 0.00 H new ATOM 0 HE2 PHE A 393 5.129 -5.491 -2.881 1.00 0.00 H new ATOM 0 HZ PHE A 393 5.601 -3.567 -1.355 1.00 0.00 H new ATOM 461 N GLN A 394 -1.441 -2.916 -6.092 1.00 0.00 N ATOM 462 CA GLN A 394 -2.413 -2.181 -6.971 1.00 0.00 C ATOM 463 C GLN A 394 -3.716 -1.888 -6.210 1.00 0.00 C ATOM 464 O GLN A 394 -4.389 -0.924 -6.508 1.00 0.00 O ATOM 465 CB GLN A 394 -2.706 -3.094 -8.172 1.00 0.00 C ATOM 466 CG GLN A 394 -1.500 -3.115 -9.115 1.00 0.00 C ATOM 467 CD GLN A 394 -0.658 -4.361 -8.830 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.884 -5.400 -9.416 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.317 -4.305 -7.961 1.00 0.00 N ATOM 0 H GLN A 394 -1.432 -3.930 -6.200 1.00 0.00 H new ATOM 0 HA GLN A 394 -1.994 -1.227 -7.290 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.927 -4.104 -7.827 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.589 -2.739 -8.704 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -1.835 -3.117 -10.152 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -0.899 -2.216 -8.976 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.510 -3.434 -7.467 1.00 0.00 H new ATOM 0 HE22 GLN A 394 0.885 -5.132 -7.777 1.00 0.00 H new ATOM 478 N HIS A 395 -4.099 -2.717 -5.251 1.00 0.00 N ATOM 479 CA HIS A 395 -5.391 -2.460 -4.511 1.00 0.00 C ATOM 480 C HIS A 395 -5.222 -1.395 -3.409 1.00 0.00 C ATOM 481 O HIS A 395 -6.150 -0.661 -3.123 1.00 0.00 O ATOM 482 CB HIS A 395 -5.801 -3.798 -3.877 1.00 0.00 C ATOM 483 CG HIS A 395 -6.126 -4.795 -4.956 1.00 0.00 C ATOM 484 ND1 HIS A 395 -6.911 -5.911 -4.715 1.00 0.00 N ATOM 485 CD2 HIS A 395 -5.778 -4.860 -6.284 1.00 0.00 C ATOM 486 CE1 HIS A 395 -7.008 -6.596 -5.869 1.00 0.00 C ATOM 487 NE2 HIS A 395 -6.336 -5.999 -6.857 1.00 0.00 N ATOM 0 H HIS A 395 -3.583 -3.545 -4.954 1.00 0.00 H new ATOM 0 HA HIS A 395 -6.146 -2.081 -5.200 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -4.993 -4.177 -3.251 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.666 -3.654 -3.230 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.165 -4.138 -6.803 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -7.562 -7.516 -5.983 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -6.250 -6.311 -7.824 1.00 0.00 H new ATOM 496 N PHE A 396 -4.070 -1.310 -2.771 1.00 0.00 N ATOM 497 CA PHE A 396 -3.900 -0.293 -1.679 1.00 0.00 C ATOM 498 C PHE A 396 -2.598 0.500 -1.863 1.00 0.00 C ATOM 499 O PHE A 396 -1.584 -0.050 -2.248 1.00 0.00 O ATOM 500 CB PHE A 396 -3.824 -1.103 -0.378 1.00 0.00 C ATOM 501 CG PHE A 396 -5.055 -1.967 -0.223 1.00 0.00 C ATOM 502 CD1 PHE A 396 -5.077 -3.274 -0.780 1.00 0.00 C ATOM 503 CD2 PHE A 396 -6.185 -1.474 0.482 1.00 0.00 C ATOM 504 CE1 PHE A 396 -6.232 -4.088 -0.633 1.00 0.00 C ATOM 505 CE2 PHE A 396 -7.340 -2.289 0.630 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.363 -3.597 0.071 1.00 0.00 C ATOM 0 H PHE A 396 -3.254 -1.892 -2.957 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.719 0.426 -1.680 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -2.931 -1.728 -0.383 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -3.736 -0.428 0.473 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -4.216 -3.648 -1.315 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -6.167 -0.481 0.905 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -6.250 -5.081 -1.057 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -8.200 -1.916 1.167 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.241 -4.216 0.182 1.00 0.00 H new ATOM 516 N SER A 397 -2.615 1.792 -1.586 1.00 0.00 N ATOM 517 CA SER A 397 -1.370 2.604 -1.745 1.00 0.00 C ATOM 518 C SER A 397 -0.530 2.531 -0.472 1.00 0.00 C ATOM 519 O SER A 397 -0.982 2.055 0.551 1.00 0.00 O ATOM 520 CB SER A 397 -1.807 4.054 -1.998 1.00 0.00 C ATOM 521 OG SER A 397 -2.477 4.137 -3.246 1.00 0.00 O ATOM 0 H SER A 397 -3.432 2.308 -1.260 1.00 0.00 H new ATOM 0 HA SER A 397 -0.766 2.228 -2.571 1.00 0.00 H new ATOM 0 HB2 SER A 397 -2.465 4.391 -1.197 1.00 0.00 H new ATOM 0 HB3 SER A 397 -0.938 4.712 -1.995 1.00 0.00 H new ATOM 0 HG SER A 397 -2.743 5.065 -3.413 1.00 0.00 H new ATOM 527 N HIS A 398 0.692 3.001 -0.531 1.00 0.00 N ATOM 528 CA HIS A 398 1.565 2.963 0.668 1.00 0.00 C ATOM 529 C HIS A 398 2.424 4.228 0.711 1.00 0.00 C ATOM 530 O HIS A 398 2.623 4.860 -0.308 1.00 0.00 O ATOM 531 CB HIS A 398 2.449 1.723 0.492 1.00 0.00 C ATOM 532 CG HIS A 398 1.607 0.472 0.468 1.00 0.00 C ATOM 533 ND1 HIS A 398 1.187 -0.116 -0.718 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.126 -0.330 1.474 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.488 -1.223 -0.399 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.423 -1.402 0.926 1.00 0.00 N ATOM 0 H HIS A 398 1.118 3.409 -1.363 1.00 0.00 H new ATOM 0 HA HIS A 398 0.995 2.918 1.596 1.00 0.00 H new ATOM 0 HB2 HIS A 398 3.018 1.803 -0.434 1.00 0.00 H new ATOM 0 HB3 HIS A 398 3.172 1.666 1.306 1.00 0.00 H new ATOM 0 HD1 HIS A 398 1.374 0.228 -1.660 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.271 -0.156 2.530 1.00 0.00 H new ATOM 0 HE1 HIS A 398 0.036 -1.884 -1.123 1.00 0.00 H new ATOM 544 N PRO A 399 2.922 4.565 1.876 1.00 0.00 N ATOM 545 CA PRO A 399 3.774 5.774 2.002 1.00 0.00 C ATOM 546 C PRO A 399 5.026 5.570 1.134 1.00 0.00 C ATOM 547 O PRO A 399 5.563 4.478 1.079 1.00 0.00 O ATOM 548 CB PRO A 399 4.090 5.829 3.500 1.00 0.00 C ATOM 549 CG PRO A 399 3.923 4.420 3.962 1.00 0.00 C ATOM 550 CD PRO A 399 2.778 3.871 3.159 1.00 0.00 C ATOM 0 HA PRO A 399 3.317 6.705 1.667 1.00 0.00 H new ATOM 0 HB2 PRO A 399 5.103 6.190 3.680 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.413 6.503 4.025 1.00 0.00 H new ATOM 0 HG2 PRO A 399 4.832 3.842 3.797 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.709 4.379 5.030 1.00 0.00 H new ATOM 0 HD2 PRO A 399 2.846 2.789 3.044 1.00 0.00 H new ATOM 0 HD3 PRO A 399 1.817 4.082 3.628 1.00 0.00 H new ATOM 558 N GLY A 400 5.479 6.584 0.429 1.00 0.00 N ATOM 559 CA GLY A 400 6.670 6.395 -0.455 1.00 0.00 C ATOM 560 C GLY A 400 6.239 6.202 -1.934 1.00 0.00 C ATOM 561 O GLY A 400 7.084 6.062 -2.798 1.00 0.00 O ATOM 0 H GLY A 400 5.079 7.522 0.429 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.328 7.260 -0.374 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.240 5.528 -0.122 1.00 0.00 H new ATOM 565 N ASP A 401 4.947 6.224 -2.250 1.00 0.00 N ATOM 566 CA ASP A 401 4.518 6.076 -3.667 1.00 0.00 C ATOM 567 C ASP A 401 3.833 7.372 -4.098 1.00 0.00 C ATOM 568 O ASP A 401 3.342 8.109 -3.262 1.00 0.00 O ATOM 569 CB ASP A 401 3.527 4.911 -3.667 1.00 0.00 C ATOM 570 CG ASP A 401 3.722 4.075 -4.932 1.00 0.00 C ATOM 571 OD1 ASP A 401 3.859 4.663 -5.993 1.00 0.00 O ATOM 572 OD2 ASP A 401 3.733 2.860 -4.820 1.00 0.00 O ATOM 0 H ASP A 401 4.188 6.338 -1.579 1.00 0.00 H new ATOM 0 HA ASP A 401 5.344 5.886 -4.352 1.00 0.00 H new ATOM 0 HB2 ASP A 401 3.677 4.292 -2.783 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.506 5.289 -3.622 1.00 0.00 H new ATOM 577 N SER A 402 3.779 7.668 -5.376 1.00 0.00 N ATOM 578 CA SER A 402 3.093 8.938 -5.795 1.00 0.00 C ATOM 579 C SER A 402 1.598 8.883 -5.429 1.00 0.00 C ATOM 580 O SER A 402 0.984 9.911 -5.207 1.00 0.00 O ATOM 581 CB SER A 402 3.262 9.064 -7.318 1.00 0.00 C ATOM 582 OG SER A 402 4.648 9.106 -7.634 1.00 0.00 O ATOM 0 H SER A 402 4.168 7.104 -6.131 1.00 0.00 H new ATOM 0 HA SER A 402 3.528 9.797 -5.285 1.00 0.00 H new ATOM 0 HB2 SER A 402 2.788 8.220 -7.819 1.00 0.00 H new ATOM 0 HB3 SER A 402 2.768 9.967 -7.677 1.00 0.00 H new ATOM 0 HG SER A 402 4.760 9.185 -8.604 1.00 0.00 H new ATOM 588 N ASP A 403 0.989 7.708 -5.394 1.00 0.00 N ATOM 589 CA ASP A 403 -0.483 7.643 -5.078 1.00 0.00 C ATOM 590 C ASP A 403 -0.774 7.573 -3.569 1.00 0.00 C ATOM 591 O ASP A 403 -1.931 7.557 -3.193 1.00 0.00 O ATOM 592 CB ASP A 403 -1.013 6.373 -5.762 1.00 0.00 C ATOM 593 CG ASP A 403 -0.748 6.450 -7.267 1.00 0.00 C ATOM 594 OD1 ASP A 403 -0.965 7.508 -7.833 1.00 0.00 O ATOM 595 OD2 ASP A 403 -0.336 5.448 -7.828 1.00 0.00 O ATOM 0 H ASP A 403 1.440 6.809 -5.567 1.00 0.00 H new ATOM 0 HA ASP A 403 -0.968 8.551 -5.435 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -0.527 5.492 -5.342 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -2.082 6.267 -5.576 1.00 0.00 H new ATOM 600 N TYR A 404 0.223 7.519 -2.691 1.00 0.00 N ATOM 601 CA TYR A 404 -0.095 7.440 -1.212 1.00 0.00 C ATOM 602 C TYR A 404 -1.105 8.534 -0.829 1.00 0.00 C ATOM 603 O TYR A 404 -0.909 9.696 -1.133 1.00 0.00 O ATOM 604 CB TYR A 404 1.219 7.647 -0.440 1.00 0.00 C ATOM 605 CG TYR A 404 0.956 7.455 1.038 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.338 6.259 1.502 1.00 0.00 C ATOM 607 CD2 TYR A 404 1.316 8.473 1.963 1.00 0.00 C ATOM 608 CE1 TYR A 404 0.085 6.084 2.889 1.00 0.00 C ATOM 609 CE2 TYR A 404 1.061 8.295 3.349 1.00 0.00 C ATOM 610 CZ TYR A 404 0.445 7.102 3.812 1.00 0.00 C ATOM 611 OH TYR A 404 0.200 6.930 5.158 1.00 0.00 O ATOM 0 H TYR A 404 1.215 7.526 -2.928 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.534 6.472 -0.969 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.973 6.939 -0.784 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.612 8.647 -0.626 1.00 0.00 H new ATOM 0 HD1 TYR A 404 0.062 5.486 0.800 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.783 9.381 1.612 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -0.381 5.176 3.242 1.00 0.00 H new ATOM 0 HE2 TYR A 404 1.336 9.068 4.052 1.00 0.00 H new ATOM 0 HH TYR A 404 0.508 7.720 5.650 1.00 0.00 H new