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 128:sc= 0.852 USER MOD Set 1.2: A 385 CYS SG : rot 102:sc= -0.0378 USER MOD Set 1.3: A 392 HIS : no HE2:sc= -1.32 K(o=-2.6,f=-4!) USER MOD Set 1.4: A 398 HIS : no HD1:sc= -2.05 K(o=-2.6,f=-4.9!) 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 -171:sc= -0.695 USER MOD Single : A 380 MET CE :methyl 167:sc= -0.0524 (180deg=-0.529) USER MOD Single : A 381 TYR OH : rot 69:sc= 0.89 USER MOD Single : A 384 ASN : amide:sc= -0.0131 X(o=-0.013,f=-0.013) 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 X(o=0,f=0) USER MOD Single : A 394 GLN : amide:sc= -1.66 K(o=-1.7,f=-2.3!) USER MOD Single : A 395 HIS : no HD1:sc= -0.266 X(o=-0.27,f=-0.0093) USER MOD Single : A 397 SER OG : rot 176:sc= -4.23! 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 -4.070 5.695 -11.246 1.00 0.00 N ATOM 138 CA VAL A 374 -5.190 6.162 -10.382 1.00 0.00 C ATOM 139 C VAL A 374 -4.685 6.415 -8.953 1.00 0.00 C ATOM 140 O VAL A 374 -3.648 5.913 -8.561 1.00 0.00 O ATOM 141 CB VAL A 374 -6.217 5.022 -10.396 1.00 0.00 C ATOM 142 CG1 VAL A 374 -7.440 5.428 -9.572 1.00 0.00 C ATOM 143 CG2 VAL A 374 -6.657 4.732 -11.836 1.00 0.00 C ATOM 0 HA VAL A 374 -5.621 7.097 -10.739 1.00 0.00 H new ATOM 0 HB VAL A 374 -5.762 4.128 -9.969 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -8.170 4.619 -9.581 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -7.136 5.630 -8.545 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -7.887 6.325 -10.002 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -7.386 3.922 -11.838 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -7.108 5.626 -12.266 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -5.790 4.441 -12.430 1.00 0.00 H new ATOM 153 N LYS A 375 -5.414 7.180 -8.169 1.00 0.00 N ATOM 154 CA LYS A 375 -4.973 7.449 -6.761 1.00 0.00 C ATOM 155 C LYS A 375 -5.669 6.458 -5.811 1.00 0.00 C ATOM 156 O LYS A 375 -6.821 6.622 -5.461 1.00 0.00 O ATOM 157 CB LYS A 375 -5.386 8.892 -6.451 1.00 0.00 C ATOM 158 CG LYS A 375 -4.286 9.841 -6.929 1.00 0.00 C ATOM 159 CD LYS A 375 -4.830 11.268 -6.987 1.00 0.00 C ATOM 160 CE LYS A 375 -4.128 12.037 -8.109 1.00 0.00 C ATOM 161 NZ LYS A 375 -2.867 12.543 -7.498 1.00 0.00 N ATOM 0 H LYS A 375 -6.289 7.626 -8.442 1.00 0.00 H new ATOM 0 HA LYS A 375 -3.898 7.324 -6.635 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -6.328 9.128 -6.946 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -5.549 9.015 -5.380 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -3.432 9.794 -6.253 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -3.931 9.536 -7.913 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -5.906 11.252 -7.161 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -4.669 11.769 -6.032 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -3.922 11.390 -8.962 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -4.747 12.857 -8.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -2.330 13.082 -8.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -3.095 13.161 -6.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -2.295 11.740 -7.167 1.00 0.00 H new ATOM 175 N ARG A 376 -4.965 5.425 -5.410 1.00 0.00 N ATOM 176 CA ARG A 376 -5.573 4.400 -4.496 1.00 0.00 C ATOM 177 C ARG A 376 -5.551 4.871 -3.036 1.00 0.00 C ATOM 178 O ARG A 376 -4.805 5.760 -2.674 1.00 0.00 O ATOM 179 CB ARG A 376 -4.739 3.119 -4.650 1.00 0.00 C ATOM 180 CG ARG A 376 -5.362 2.227 -5.720 1.00 0.00 C ATOM 181 CD ARG A 376 -6.587 1.507 -5.130 1.00 0.00 C ATOM 182 NE ARG A 376 -7.802 2.307 -5.531 1.00 0.00 N ATOM 183 CZ ARG A 376 -8.912 2.275 -4.805 1.00 0.00 C ATOM 184 NH1 ARG A 376 -9.011 1.529 -3.726 1.00 0.00 N ATOM 185 NH2 ARG A 376 -9.945 2.990 -5.174 1.00 0.00 N ATOM 0 H ARG A 376 -3.996 5.246 -5.675 1.00 0.00 H new ATOM 0 HA ARG A 376 -6.617 4.231 -4.760 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -3.714 3.371 -4.924 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -4.693 2.587 -3.700 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -5.657 2.825 -6.582 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -4.632 1.498 -6.073 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -6.654 0.487 -5.508 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -6.510 1.440 -4.045 1.00 0.00 H new ATOM 0 HE ARG A 376 -7.769 2.881 -6.373 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -8.222 0.955 -3.428 1.00 0.00 H new ATOM 0 HH12 ARG A 376 -9.877 1.524 -3.187 1.00 0.00 H new ATOM 0 HH21 ARG A 376 -9.893 3.566 -6.014 1.00 0.00 H new ATOM 0 HH22 ARG A 376 -10.802 2.971 -4.621 1.00 0.00 H new ATOM 199 N THR A 377 -6.361 4.264 -2.191 1.00 0.00 N ATOM 200 CA THR A 377 -6.376 4.669 -0.743 1.00 0.00 C ATOM 201 C THR A 377 -5.138 4.076 -0.056 1.00 0.00 C ATOM 202 O THR A 377 -4.411 3.347 -0.673 1.00 0.00 O ATOM 203 CB THR A 377 -7.697 4.115 -0.165 1.00 0.00 C ATOM 204 OG1 THR A 377 -7.948 4.714 1.099 1.00 0.00 O ATOM 205 CG2 THR A 377 -7.633 2.588 -0.003 1.00 0.00 C ATOM 0 H THR A 377 -7.006 3.513 -2.439 1.00 0.00 H new ATOM 0 HA THR A 377 -6.335 5.748 -0.593 1.00 0.00 H new ATOM 0 HB THR A 377 -8.503 4.354 -0.859 1.00 0.00 H new ATOM 0 HG1 THR A 377 -8.787 4.364 1.466 1.00 0.00 H new ATOM 0 HG21 THR A 377 -8.576 2.226 0.406 1.00 0.00 H new ATOM 0 HG22 THR A 377 -7.457 2.126 -0.975 1.00 0.00 H new ATOM 0 HG23 THR A 377 -6.820 2.328 0.675 1.00 0.00 H new ATOM 213 N SER A 378 -4.872 4.389 1.190 1.00 0.00 N ATOM 214 CA SER A 378 -3.638 3.824 1.845 1.00 0.00 C ATOM 215 C SER A 378 -3.947 2.544 2.633 1.00 0.00 C ATOM 216 O SER A 378 -4.876 2.502 3.416 1.00 0.00 O ATOM 217 CB SER A 378 -3.115 4.902 2.798 1.00 0.00 C ATOM 218 OG SER A 378 -2.102 4.339 3.623 1.00 0.00 O ATOM 0 H SER A 378 -5.441 4.999 1.777 1.00 0.00 H new ATOM 0 HA SER A 378 -2.903 3.559 1.085 1.00 0.00 H new ATOM 0 HB2 SER A 378 -2.715 5.743 2.232 1.00 0.00 H new ATOM 0 HB3 SER A 378 -3.929 5.289 3.412 1.00 0.00 H new ATOM 0 HG SER A 378 -1.862 4.977 4.328 1.00 0.00 H new ATOM 224 N CYS A 379 -3.176 1.493 2.406 1.00 0.00 N ATOM 225 CA CYS A 379 -3.395 0.170 3.113 1.00 0.00 C ATOM 226 C CYS A 379 -3.762 0.361 4.593 1.00 0.00 C ATOM 227 O CYS A 379 -3.326 1.311 5.215 1.00 0.00 O ATOM 228 CB CYS A 379 -2.043 -0.553 3.020 1.00 0.00 C ATOM 229 SG CYS A 379 -2.249 -2.318 3.321 1.00 0.00 S ATOM 0 H CYS A 379 -2.393 1.494 1.752 1.00 0.00 H new ATOM 0 HA CYS A 379 -4.217 -0.381 2.657 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.606 -0.395 2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.348 -0.133 3.747 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.694 -2.990 2.357 1.00 0.00 H new ATOM 234 N MET A 380 -4.563 -0.533 5.162 1.00 0.00 N ATOM 235 CA MET A 380 -4.948 -0.384 6.617 1.00 0.00 C ATOM 236 C MET A 380 -3.689 -0.101 7.459 1.00 0.00 C ATOM 237 O MET A 380 -3.732 0.673 8.399 1.00 0.00 O ATOM 238 CB MET A 380 -5.621 -1.703 7.056 1.00 0.00 C ATOM 239 CG MET A 380 -4.649 -2.877 6.913 1.00 0.00 C ATOM 240 SD MET A 380 -5.477 -4.413 7.402 1.00 0.00 S ATOM 241 CE MET A 380 -5.645 -5.121 5.745 1.00 0.00 C ATOM 0 H MET A 380 -4.959 -1.345 4.689 1.00 0.00 H new ATOM 0 HA MET A 380 -5.637 0.449 6.759 1.00 0.00 H new ATOM 0 HB2 MET A 380 -5.952 -1.622 8.091 1.00 0.00 H new ATOM 0 HB3 MET A 380 -6.509 -1.883 6.451 1.00 0.00 H new ATOM 0 HG2 MET A 380 -4.301 -2.951 5.883 1.00 0.00 H new ATOM 0 HG3 MET A 380 -3.769 -2.712 7.535 1.00 0.00 H new ATOM 0 HE1 MET A 380 -5.923 -6.172 5.825 1.00 0.00 H new ATOM 0 HE2 MET A 380 -6.417 -4.582 5.196 1.00 0.00 H new ATOM 0 HE3 MET A 380 -4.696 -5.036 5.215 1.00 0.00 H new ATOM 251 N TYR A 381 -2.572 -0.725 7.134 1.00 0.00 N ATOM 252 CA TYR A 381 -1.328 -0.476 7.935 1.00 0.00 C ATOM 253 C TYR A 381 -0.745 0.904 7.625 1.00 0.00 C ATOM 254 O TYR A 381 -0.210 1.550 8.506 1.00 0.00 O ATOM 255 CB TYR A 381 -0.318 -1.564 7.551 1.00 0.00 C ATOM 256 CG TYR A 381 -0.578 -2.805 8.369 1.00 0.00 C ATOM 257 CD1 TYR A 381 -1.512 -3.772 7.912 1.00 0.00 C ATOM 258 CD2 TYR A 381 0.112 -3.006 9.595 1.00 0.00 C ATOM 259 CE1 TYR A 381 -1.758 -4.940 8.682 1.00 0.00 C ATOM 260 CE2 TYR A 381 -0.134 -4.174 10.365 1.00 0.00 C ATOM 261 CZ TYR A 381 -1.069 -5.142 9.909 1.00 0.00 C ATOM 262 OH TYR A 381 -1.306 -6.278 10.656 1.00 0.00 O ATOM 0 H TYR A 381 -2.472 -1.384 6.362 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.555 -0.505 9.001 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.400 -1.792 6.488 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.698 -1.209 7.723 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -2.035 -3.620 6.979 1.00 0.00 H new ATOM 0 HD2 TYR A 381 0.823 -2.271 9.941 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -2.469 -5.675 8.335 1.00 0.00 H new ATOM 0 HE2 TYR A 381 0.390 -4.326 11.297 1.00 0.00 H new ATOM 0 HH TYR A 381 -0.956 -7.061 10.181 1.00 0.00 H new ATOM 272 N GLY A 382 -0.831 1.381 6.394 1.00 0.00 N ATOM 273 CA GLY A 382 -0.263 2.724 6.088 1.00 0.00 C ATOM 274 C GLY A 382 1.268 2.687 6.204 1.00 0.00 C ATOM 275 O GLY A 382 1.961 2.479 5.227 1.00 0.00 O ATOM 0 H GLY A 382 -1.265 0.899 5.607 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.552 3.030 5.082 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.670 3.465 6.776 1.00 0.00 H new ATOM 279 N ALA A 383 1.802 2.894 7.388 1.00 0.00 N ATOM 280 CA ALA A 383 3.293 2.881 7.546 1.00 0.00 C ATOM 281 C ALA A 383 3.821 1.558 8.137 1.00 0.00 C ATOM 282 O ALA A 383 4.995 1.466 8.445 1.00 0.00 O ATOM 283 CB ALA A 383 3.609 4.046 8.495 1.00 0.00 C ATOM 0 H ALA A 383 1.275 3.070 8.243 1.00 0.00 H new ATOM 0 HA ALA A 383 3.777 2.979 6.574 1.00 0.00 H new ATOM 0 HB1 ALA A 383 4.685 4.100 8.659 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.262 4.980 8.053 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.105 3.886 9.448 1.00 0.00 H new ATOM 289 N ASN A 384 3.000 0.534 8.316 1.00 0.00 N ATOM 290 CA ASN A 384 3.535 -0.734 8.905 1.00 0.00 C ATOM 291 C ASN A 384 3.052 -1.991 8.146 1.00 0.00 C ATOM 292 O ASN A 384 2.990 -3.059 8.724 1.00 0.00 O ATOM 293 CB ASN A 384 2.998 -0.745 10.338 1.00 0.00 C ATOM 294 CG ASN A 384 3.827 0.205 11.213 1.00 0.00 C ATOM 295 OD1 ASN A 384 4.950 -0.102 11.562 1.00 0.00 O ATOM 296 ND2 ASN A 384 3.322 1.355 11.589 1.00 0.00 N ATOM 0 H ASN A 384 2.007 0.528 8.083 1.00 0.00 H new ATOM 0 HA ASN A 384 4.623 -0.762 8.850 1.00 0.00 H new ATOM 0 HB2 ASN A 384 1.951 -0.441 10.346 1.00 0.00 H new ATOM 0 HB3 ASN A 384 3.039 -1.756 10.743 1.00 0.00 H new ATOM 0 HD21 ASN A 384 3.871 1.987 12.172 1.00 0.00 H new ATOM 0 HD22 ASN A 384 2.380 1.618 11.299 1.00 0.00 H new ATOM 303 N CYS A 385 2.696 -1.893 6.870 1.00 0.00 N ATOM 304 CA CYS A 385 2.205 -3.123 6.123 1.00 0.00 C ATOM 305 C CYS A 385 3.168 -4.310 6.315 1.00 0.00 C ATOM 306 O CYS A 385 4.355 -4.128 6.527 1.00 0.00 O ATOM 307 CB CYS A 385 2.123 -2.736 4.632 1.00 0.00 C ATOM 308 SG CYS A 385 1.152 -3.975 3.726 1.00 0.00 S ATOM 0 H CYS A 385 2.723 -1.033 6.322 1.00 0.00 H new ATOM 0 HA CYS A 385 1.233 -3.437 6.504 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.664 -1.753 4.527 1.00 0.00 H new ATOM 0 HB3 CYS A 385 3.125 -2.666 4.209 1.00 0.00 H new ATOM 0 HG CYS A 385 -0.043 -3.513 3.506 1.00 0.00 H new ATOM 313 N TYR A 386 2.659 -5.523 6.247 1.00 0.00 N ATOM 314 CA TYR A 386 3.550 -6.717 6.432 1.00 0.00 C ATOM 315 C TYR A 386 3.451 -7.734 5.264 1.00 0.00 C ATOM 316 O TYR A 386 4.434 -8.370 4.932 1.00 0.00 O ATOM 317 CB TYR A 386 3.124 -7.345 7.771 1.00 0.00 C ATOM 318 CG TYR A 386 1.755 -7.986 7.670 1.00 0.00 C ATOM 319 CD1 TYR A 386 1.612 -9.266 7.069 1.00 0.00 C ATOM 320 CD2 TYR A 386 0.617 -7.316 8.195 1.00 0.00 C ATOM 321 CE1 TYR A 386 0.331 -9.875 6.992 1.00 0.00 C ATOM 322 CE2 TYR A 386 -0.665 -7.926 8.114 1.00 0.00 C ATOM 323 CZ TYR A 386 -0.807 -9.205 7.513 1.00 0.00 C ATOM 324 OH TYR A 386 -2.051 -9.802 7.442 1.00 0.00 O ATOM 0 H TYR A 386 1.676 -5.735 6.073 1.00 0.00 H new ATOM 0 HA TYR A 386 4.598 -6.416 6.439 1.00 0.00 H new ATOM 0 HB2 TYR A 386 3.857 -8.094 8.073 1.00 0.00 H new ATOM 0 HB3 TYR A 386 3.113 -6.579 8.547 1.00 0.00 H new ATOM 0 HD1 TYR A 386 2.477 -9.775 6.671 1.00 0.00 H new ATOM 0 HD2 TYR A 386 0.726 -6.345 8.655 1.00 0.00 H new ATOM 0 HE1 TYR A 386 0.223 -10.848 6.537 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -1.531 -7.416 8.510 1.00 0.00 H new ATOM 0 HH TYR A 386 -2.721 -9.211 7.845 1.00 0.00 H new ATOM 334 N ARG A 387 2.298 -7.903 4.632 1.00 0.00 N ATOM 335 CA ARG A 387 2.211 -8.896 3.493 1.00 0.00 C ATOM 336 C ARG A 387 3.261 -8.563 2.417 1.00 0.00 C ATOM 337 O ARG A 387 3.933 -7.551 2.501 1.00 0.00 O ATOM 338 CB ARG A 387 0.789 -8.781 2.905 1.00 0.00 C ATOM 339 CG ARG A 387 0.533 -7.347 2.411 1.00 0.00 C ATOM 340 CD ARG A 387 -0.711 -6.765 3.107 1.00 0.00 C ATOM 341 NE ARG A 387 -1.880 -7.613 2.674 1.00 0.00 N ATOM 342 CZ ARG A 387 -2.968 -7.716 3.425 1.00 0.00 C ATOM 343 NH1 ARG A 387 -3.093 -7.050 4.552 1.00 0.00 N ATOM 344 NH2 ARG A 387 -3.953 -8.482 3.031 1.00 0.00 N ATOM 0 H ARG A 387 1.433 -7.409 4.849 1.00 0.00 H new ATOM 0 HA ARG A 387 2.406 -9.910 3.843 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.671 -9.484 2.081 1.00 0.00 H new ATOM 0 HB3 ARG A 387 0.052 -9.050 3.662 1.00 0.00 H new ATOM 0 HG2 ARG A 387 1.402 -6.722 2.618 1.00 0.00 H new ATOM 0 HG3 ARG A 387 0.389 -7.346 1.331 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -0.596 -6.788 4.191 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -0.862 -5.723 2.824 1.00 0.00 H new ATOM 0 HE ARG A 387 -1.833 -8.116 1.788 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -2.342 -6.436 4.867 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -3.941 -7.148 5.111 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -3.880 -8.994 2.152 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -4.793 -8.567 3.603 1.00 0.00 H new ATOM 358 N LYS A 388 3.412 -9.399 1.408 1.00 0.00 N ATOM 359 CA LYS A 388 4.423 -9.108 0.345 1.00 0.00 C ATOM 360 C LYS A 388 3.902 -9.552 -1.030 1.00 0.00 C ATOM 361 O LYS A 388 4.548 -10.316 -1.724 1.00 0.00 O ATOM 362 CB LYS A 388 5.672 -9.907 0.741 1.00 0.00 C ATOM 363 CG LYS A 388 5.342 -11.401 0.840 1.00 0.00 C ATOM 364 CD LYS A 388 6.580 -12.161 1.323 1.00 0.00 C ATOM 365 CE LYS A 388 6.789 -11.895 2.816 1.00 0.00 C ATOM 366 NZ LYS A 388 8.263 -11.737 2.976 1.00 0.00 N ATOM 0 H LYS A 388 2.882 -10.261 1.280 1.00 0.00 H new ATOM 0 HA LYS A 388 4.637 -8.042 0.267 1.00 0.00 H new ATOM 0 HB2 LYS A 388 6.460 -9.750 0.005 1.00 0.00 H new ATOM 0 HB3 LYS A 388 6.053 -9.548 1.697 1.00 0.00 H new ATOM 0 HG2 LYS A 388 4.513 -11.557 1.530 1.00 0.00 H new ATOM 0 HG3 LYS A 388 5.024 -11.780 -0.131 1.00 0.00 H new ATOM 0 HD2 LYS A 388 6.456 -13.229 1.146 1.00 0.00 H new ATOM 0 HD3 LYS A 388 7.458 -11.844 0.759 1.00 0.00 H new ATOM 0 HE2 LYS A 388 6.259 -10.998 3.135 1.00 0.00 H new ATOM 0 HE3 LYS A 388 6.412 -12.720 3.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 8.486 -11.552 3.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 8.741 -12.609 2.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 8.592 -10.940 2.394 1.00 0.00 H new ATOM 380 N ASN A 389 2.748 -9.069 -1.444 1.00 0.00 N ATOM 381 CA ASN A 389 2.209 -9.462 -2.780 1.00 0.00 C ATOM 382 C ASN A 389 2.223 -8.247 -3.719 1.00 0.00 C ATOM 383 O ASN A 389 2.054 -7.131 -3.267 1.00 0.00 O ATOM 384 CB ASN A 389 0.766 -9.907 -2.522 1.00 0.00 C ATOM 385 CG ASN A 389 0.727 -11.411 -2.222 1.00 0.00 C ATOM 386 OD1 ASN A 389 0.941 -11.819 -1.098 1.00 0.00 O ATOM 387 ND2 ASN A 389 0.458 -12.262 -3.182 1.00 0.00 N ATOM 0 H ASN A 389 2.163 -8.423 -0.913 1.00 0.00 H new ATOM 0 HA ASN A 389 2.799 -10.251 -3.246 1.00 0.00 H new ATOM 0 HB2 ASN A 389 0.349 -9.349 -1.683 1.00 0.00 H new ATOM 0 HB3 ASN A 389 0.147 -9.685 -3.391 1.00 0.00 H new ATOM 0 HD21 ASN A 389 0.429 -13.262 -2.984 1.00 0.00 H new ATOM 0 HD22 ASN A 389 0.278 -11.924 -4.127 1.00 0.00 H new ATOM 394 N PRO A 390 2.414 -8.489 -4.998 1.00 0.00 N ATOM 395 CA PRO A 390 2.428 -7.370 -5.964 1.00 0.00 C ATOM 396 C PRO A 390 0.998 -6.830 -6.186 1.00 0.00 C ATOM 397 O PRO A 390 0.706 -5.706 -5.831 1.00 0.00 O ATOM 398 CB PRO A 390 3.044 -7.982 -7.224 1.00 0.00 C ATOM 399 CG PRO A 390 2.824 -9.461 -7.117 1.00 0.00 C ATOM 400 CD PRO A 390 2.624 -9.792 -5.655 1.00 0.00 C ATOM 0 HA PRO A 390 2.999 -6.505 -5.628 1.00 0.00 H new ATOM 0 HB2 PRO A 390 2.573 -7.582 -8.122 1.00 0.00 H new ATOM 0 HB3 PRO A 390 4.107 -7.750 -7.291 1.00 0.00 H new ATOM 0 HG2 PRO A 390 1.953 -9.761 -7.700 1.00 0.00 H new ATOM 0 HG3 PRO A 390 3.679 -10.005 -7.519 1.00 0.00 H new ATOM 0 HD2 PRO A 390 1.766 -10.450 -5.512 1.00 0.00 H new ATOM 0 HD3 PRO A 390 3.492 -10.307 -5.244 1.00 0.00 H new ATOM 408 N VAL A 391 0.107 -7.608 -6.780 1.00 0.00 N ATOM 409 CA VAL A 391 -1.312 -7.128 -7.033 1.00 0.00 C ATOM 410 C VAL A 391 -1.895 -6.375 -5.814 1.00 0.00 C ATOM 411 O VAL A 391 -2.701 -5.478 -5.982 1.00 0.00 O ATOM 412 CB VAL A 391 -2.154 -8.386 -7.346 1.00 0.00 C ATOM 413 CG1 VAL A 391 -3.635 -8.008 -7.507 1.00 0.00 C ATOM 414 CG2 VAL A 391 -1.664 -9.019 -8.652 1.00 0.00 C ATOM 0 H VAL A 391 0.299 -8.557 -7.102 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.326 -6.420 -7.861 1.00 0.00 H new ATOM 0 HB VAL A 391 -2.046 -9.092 -6.522 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -4.217 -8.903 -7.727 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -3.998 -7.557 -6.583 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -3.742 -7.295 -8.325 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -2.258 -9.906 -8.872 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -1.768 -8.301 -9.466 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -0.616 -9.301 -8.549 1.00 0.00 H new ATOM 424 N HIS A 392 -1.486 -6.693 -4.602 1.00 0.00 N ATOM 425 CA HIS A 392 -2.020 -5.940 -3.408 1.00 0.00 C ATOM 426 C HIS A 392 -1.575 -4.467 -3.509 1.00 0.00 C ATOM 427 O HIS A 392 -2.338 -3.568 -3.212 1.00 0.00 O ATOM 428 CB HIS A 392 -1.395 -6.635 -2.174 1.00 0.00 C ATOM 429 CG HIS A 392 -1.525 -5.795 -0.928 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.612 -5.896 -0.075 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.689 -4.864 -0.367 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.401 -5.048 0.949 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.240 -4.396 0.822 1.00 0.00 N ATOM 0 H HIS A 392 -0.815 -7.431 -4.387 1.00 0.00 H new ATOM 0 HA HIS A 392 -3.108 -5.948 -3.346 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -1.881 -7.598 -2.015 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.341 -6.838 -2.367 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.423 -6.502 -0.200 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.254 -4.543 -0.785 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -3.086 -4.911 1.773 1.00 0.00 H new ATOM 441 N PHE A 393 -0.354 -4.212 -3.955 1.00 0.00 N ATOM 442 CA PHE A 393 0.102 -2.780 -4.100 1.00 0.00 C ATOM 443 C PHE A 393 -0.877 -2.019 -5.010 1.00 0.00 C ATOM 444 O PHE A 393 -1.064 -0.827 -4.857 1.00 0.00 O ATOM 445 CB PHE A 393 1.499 -2.817 -4.741 1.00 0.00 C ATOM 446 CG PHE A 393 2.535 -3.068 -3.674 1.00 0.00 C ATOM 447 CD1 PHE A 393 2.759 -2.101 -2.657 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.282 -4.274 -3.681 1.00 0.00 C ATOM 449 CE1 PHE A 393 3.733 -2.340 -1.650 1.00 0.00 C ATOM 450 CE2 PHE A 393 4.255 -4.515 -2.676 1.00 0.00 C ATOM 451 CZ PHE A 393 4.481 -3.549 -1.660 1.00 0.00 C ATOM 0 H PHE A 393 0.332 -4.919 -4.219 1.00 0.00 H new ATOM 0 HA PHE A 393 0.134 -2.275 -3.135 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.543 -3.601 -5.497 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.704 -1.874 -5.247 1.00 0.00 H new ATOM 0 HD1 PHE A 393 2.189 -1.184 -2.649 1.00 0.00 H new ATOM 0 HD2 PHE A 393 3.110 -5.010 -4.452 1.00 0.00 H new ATOM 0 HE1 PHE A 393 3.905 -1.604 -0.878 1.00 0.00 H new ATOM 0 HE2 PHE A 393 4.824 -5.433 -2.684 1.00 0.00 H new ATOM 0 HZ PHE A 393 5.221 -3.733 -0.895 1.00 0.00 H new ATOM 461 N GLN A 394 -1.520 -2.698 -5.945 1.00 0.00 N ATOM 462 CA GLN A 394 -2.499 -1.983 -6.836 1.00 0.00 C ATOM 463 C GLN A 394 -3.838 -1.765 -6.102 1.00 0.00 C ATOM 464 O GLN A 394 -4.536 -0.806 -6.368 1.00 0.00 O ATOM 465 CB GLN A 394 -2.709 -2.872 -8.072 1.00 0.00 C ATOM 466 CG GLN A 394 -1.491 -2.771 -8.999 1.00 0.00 C ATOM 467 CD GLN A 394 -0.578 -3.982 -8.778 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.728 -4.991 -9.440 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.376 -3.928 -7.880 1.00 0.00 N ATOM 0 H GLN A 394 -1.411 -3.696 -6.125 1.00 0.00 H new ATOM 0 HA GLN A 394 -2.118 -1.002 -7.120 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.859 -3.907 -7.765 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.609 -2.564 -8.604 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -1.815 -2.731 -10.039 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -0.945 -1.849 -8.800 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.505 -3.083 -7.323 1.00 0.00 H new ATOM 0 HE22 GLN A 394 0.989 -4.731 -7.739 1.00 0.00 H new ATOM 478 N HIS A 395 -4.207 -2.639 -5.180 1.00 0.00 N ATOM 479 CA HIS A 395 -5.509 -2.441 -4.448 1.00 0.00 C ATOM 480 C HIS A 395 -5.374 -1.318 -3.405 1.00 0.00 C ATOM 481 O HIS A 395 -6.314 -0.581 -3.168 1.00 0.00 O ATOM 482 CB HIS A 395 -5.830 -3.766 -3.741 1.00 0.00 C ATOM 483 CG HIS A 395 -6.285 -4.786 -4.749 1.00 0.00 C ATOM 484 ND1 HIS A 395 -7.103 -5.850 -4.401 1.00 0.00 N ATOM 485 CD2 HIS A 395 -6.042 -4.923 -6.093 1.00 0.00 C ATOM 486 CE1 HIS A 395 -7.321 -6.574 -5.514 1.00 0.00 C ATOM 487 NE2 HIS A 395 -6.697 -6.053 -6.573 1.00 0.00 N ATOM 0 H HIS A 395 -3.673 -3.465 -4.908 1.00 0.00 H new ATOM 0 HA HIS A 395 -6.300 -2.160 -5.143 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -4.948 -4.130 -3.214 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.607 -3.610 -2.992 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.435 -4.256 -6.687 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -7.927 -7.467 -5.547 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -6.700 -6.407 -7.529 1.00 0.00 H new ATOM 496 N PHE A 396 -4.227 -1.185 -2.768 1.00 0.00 N ATOM 497 CA PHE A 396 -4.066 -0.113 -1.732 1.00 0.00 C ATOM 498 C PHE A 396 -2.728 0.616 -1.923 1.00 0.00 C ATOM 499 O PHE A 396 -1.709 -0.004 -2.163 1.00 0.00 O ATOM 500 CB PHE A 396 -4.070 -0.841 -0.374 1.00 0.00 C ATOM 501 CG PHE A 396 -5.240 -1.798 -0.281 1.00 0.00 C ATOM 502 CD1 PHE A 396 -6.498 -1.345 0.197 1.00 0.00 C ATOM 503 CD2 PHE A 396 -5.076 -3.153 -0.677 1.00 0.00 C ATOM 504 CE1 PHE A 396 -7.593 -2.247 0.279 1.00 0.00 C ATOM 505 CE2 PHE A 396 -6.170 -4.055 -0.595 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.428 -3.602 -0.118 1.00 0.00 C ATOM 0 H PHE A 396 -3.404 -1.768 -2.921 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.860 0.630 -1.801 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -3.136 -1.388 -0.247 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -4.125 -0.112 0.434 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -6.623 -0.315 0.498 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -4.119 -3.497 -1.040 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -8.550 -1.903 0.643 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -6.045 -5.085 -0.895 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.260 -4.287 -0.057 1.00 0.00 H new ATOM 516 N SER A 397 -2.722 1.923 -1.793 1.00 0.00 N ATOM 517 CA SER A 397 -1.447 2.691 -1.938 1.00 0.00 C ATOM 518 C SER A 397 -0.670 2.629 -0.624 1.00 0.00 C ATOM 519 O SER A 397 -1.189 2.207 0.392 1.00 0.00 O ATOM 520 CB SER A 397 -1.827 4.154 -2.226 1.00 0.00 C ATOM 521 OG SER A 397 -2.962 4.192 -3.076 1.00 0.00 O ATOM 0 H SER A 397 -3.546 2.489 -1.593 1.00 0.00 H new ATOM 0 HA SER A 397 -0.833 2.279 -2.738 1.00 0.00 H new ATOM 0 HB2 SER A 397 -2.041 4.675 -1.293 1.00 0.00 H new ATOM 0 HB3 SER A 397 -0.991 4.672 -2.696 1.00 0.00 H new ATOM 0 HG SER A 397 -3.243 5.122 -3.205 1.00 0.00 H new ATOM 527 N HIS A 398 0.561 3.065 -0.631 1.00 0.00 N ATOM 528 CA HIS A 398 1.371 3.058 0.618 1.00 0.00 C ATOM 529 C HIS A 398 2.224 4.333 0.651 1.00 0.00 C ATOM 530 O HIS A 398 2.515 4.887 -0.391 1.00 0.00 O ATOM 531 CB HIS A 398 2.261 1.812 0.527 1.00 0.00 C ATOM 532 CG HIS A 398 1.428 0.552 0.563 1.00 0.00 C ATOM 533 ND1 HIS A 398 0.874 -0.002 -0.583 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.086 -0.299 1.591 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.243 -1.137 -0.225 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.339 -1.367 1.089 1.00 0.00 N ATOM 0 H HIS A 398 1.042 3.428 -1.454 1.00 0.00 H new ATOM 0 HA HIS A 398 0.761 3.034 1.521 1.00 0.00 H new ATOM 0 HB2 HIS A 398 2.843 1.842 -0.394 1.00 0.00 H new ATOM 0 HB3 HIS A 398 2.972 1.807 1.353 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.355 -0.161 2.628 1.00 0.00 H new ATOM 0 HE1 HIS A 398 -0.278 -1.783 -0.916 1.00 0.00 H new ATOM 0 HE2 HIS A 398 -0.049 -2.152 1.611 1.00 0.00 H new ATOM 544 N PRO A 399 2.613 4.773 1.826 1.00 0.00 N ATOM 545 CA PRO A 399 3.446 6.002 1.923 1.00 0.00 C ATOM 546 C PRO A 399 4.751 5.778 1.138 1.00 0.00 C ATOM 547 O PRO A 399 5.300 4.692 1.155 1.00 0.00 O ATOM 548 CB PRO A 399 3.666 6.162 3.432 1.00 0.00 C ATOM 549 CG PRO A 399 3.462 4.789 3.978 1.00 0.00 C ATOM 550 CD PRO A 399 2.360 4.190 3.148 1.00 0.00 C ATOM 0 HA PRO A 399 2.999 6.901 1.499 1.00 0.00 H new ATOM 0 HB2 PRO A 399 4.667 6.533 3.652 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.961 6.872 3.864 1.00 0.00 H new ATOM 0 HG2 PRO A 399 4.375 4.198 3.905 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.187 4.822 5.032 1.00 0.00 H new ATOM 0 HD2 PRO A 399 2.411 3.101 3.129 1.00 0.00 H new ATOM 0 HD3 PRO A 399 1.374 4.456 3.528 1.00 0.00 H new ATOM 558 N GLY A 400 5.232 6.771 0.418 1.00 0.00 N ATOM 559 CA GLY A 400 6.472 6.564 -0.394 1.00 0.00 C ATOM 560 C GLY A 400 6.114 6.173 -1.854 1.00 0.00 C ATOM 561 O GLY A 400 7.000 5.966 -2.663 1.00 0.00 O ATOM 0 H GLY A 400 4.822 7.703 0.360 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.070 7.475 -0.393 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.082 5.782 0.058 1.00 0.00 H new ATOM 565 N ASP A 401 4.836 6.085 -2.212 1.00 0.00 N ATOM 566 CA ASP A 401 4.470 5.731 -3.612 1.00 0.00 C ATOM 567 C ASP A 401 3.775 6.935 -4.256 1.00 0.00 C ATOM 568 O ASP A 401 3.055 7.658 -3.592 1.00 0.00 O ATOM 569 CB ASP A 401 3.511 4.543 -3.491 1.00 0.00 C ATOM 570 CG ASP A 401 4.312 3.244 -3.402 1.00 0.00 C ATOM 571 OD1 ASP A 401 5.019 2.942 -4.349 1.00 0.00 O ATOM 572 OD2 ASP A 401 4.206 2.575 -2.388 1.00 0.00 O ATOM 0 H ASP A 401 4.046 6.245 -1.587 1.00 0.00 H new ATOM 0 HA ASP A 401 5.331 5.475 -4.230 1.00 0.00 H new ATOM 0 HB2 ASP A 401 2.885 4.657 -2.606 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.844 4.512 -4.352 1.00 0.00 H new ATOM 577 N SER A 402 3.995 7.180 -5.530 1.00 0.00 N ATOM 578 CA SER A 402 3.347 8.374 -6.188 1.00 0.00 C ATOM 579 C SER A 402 1.834 8.430 -5.910 1.00 0.00 C ATOM 580 O SER A 402 1.257 9.502 -5.898 1.00 0.00 O ATOM 581 CB SER A 402 3.583 8.232 -7.698 1.00 0.00 C ATOM 582 OG SER A 402 2.989 9.337 -8.367 1.00 0.00 O ATOM 0 H SER A 402 4.587 6.615 -6.139 1.00 0.00 H new ATOM 0 HA SER A 402 3.780 9.292 -5.790 1.00 0.00 H new ATOM 0 HB2 SER A 402 4.652 8.194 -7.910 1.00 0.00 H new ATOM 0 HB3 SER A 402 3.153 7.298 -8.060 1.00 0.00 H new ATOM 0 HG SER A 402 3.137 9.253 -9.332 1.00 0.00 H new ATOM 588 N ASP A 403 1.166 7.303 -5.741 1.00 0.00 N ATOM 589 CA ASP A 403 -0.326 7.355 -5.528 1.00 0.00 C ATOM 590 C ASP A 403 -0.733 7.445 -4.046 1.00 0.00 C ATOM 591 O ASP A 403 -1.909 7.579 -3.772 1.00 0.00 O ATOM 592 CB ASP A 403 -0.893 6.061 -6.132 1.00 0.00 C ATOM 593 CG ASP A 403 -0.492 5.960 -7.604 1.00 0.00 C ATOM 594 OD1 ASP A 403 -0.966 6.770 -8.383 1.00 0.00 O ATOM 595 OD2 ASP A 403 0.281 5.074 -7.927 1.00 0.00 O ATOM 0 H ASP A 403 1.578 6.370 -5.741 1.00 0.00 H new ATOM 0 HA ASP A 403 -0.718 8.256 -6.000 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -0.518 5.197 -5.583 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -1.979 6.051 -6.039 1.00 0.00 H new ATOM 600 N TYR A 404 0.185 7.348 -3.084 1.00 0.00 N ATOM 601 CA TYR A 404 -0.225 7.417 -1.617 1.00 0.00 C ATOM 602 C TYR A 404 -1.325 8.470 -1.393 1.00 0.00 C ATOM 603 O TYR A 404 -1.210 9.595 -1.842 1.00 0.00 O ATOM 604 CB TYR A 404 1.032 7.804 -0.825 1.00 0.00 C ATOM 605 CG TYR A 404 0.736 7.745 0.658 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.162 6.574 1.237 1.00 0.00 C ATOM 607 CD2 TYR A 404 1.041 8.864 1.480 1.00 0.00 C ATOM 608 CE1 TYR A 404 -0.103 6.532 2.634 1.00 0.00 C ATOM 609 CE2 TYR A 404 0.777 8.817 2.875 1.00 0.00 C ATOM 610 CZ TYR A 404 0.206 7.651 3.452 1.00 0.00 C ATOM 611 OH TYR A 404 -0.049 7.605 4.809 1.00 0.00 O ATOM 0 H TYR A 404 1.184 7.226 -3.247 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.627 6.457 -1.293 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.851 7.128 -1.070 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.354 8.808 -1.102 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.071 5.722 0.616 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.474 9.752 1.043 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -0.540 5.647 3.073 1.00 0.00 H new ATOM 0 HE2 TYR A 404 1.010 9.668 3.497 1.00 0.00 H new ATOM 0 HH TYR A 404 0.222 8.452 5.222 1.00 0.00 H new