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 126:sc= 0.432 USER MOD Set 1.2: A 380 MET CE :methyl -177:sc= 0 (180deg=-0.0087) USER MOD Set 1.3: A 385 CYS SG : rot 105:sc= 0.172 USER MOD Set 1.4: A 392 HIS : no HE2:sc= 0.125 K(o=0.29,f=-1.5) USER MOD Set 1.5: A 398 HIS : no HD1:sc= -0.44 K(o=0.29,f=-1.2) 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= -0.0779 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 389 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 394 GLN : amide:sc= -1.02 K(o=-1,f=-2.8!) USER MOD Single : A 395 HIS : no HD1:sc= -1.57 K(o=-1.6,f=-2.6!) USER MOD Single : A 397 SER OG : rot 168:sc= -3.34! 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 -3.779 6.094 -10.788 1.00 0.00 N ATOM 138 CA VAL A 374 -4.962 6.546 -10.000 1.00 0.00 C ATOM 139 C VAL A 374 -4.580 6.690 -8.516 1.00 0.00 C ATOM 140 O VAL A 374 -3.640 6.072 -8.055 1.00 0.00 O ATOM 141 CB VAL A 374 -6.014 5.444 -10.177 1.00 0.00 C ATOM 142 CG1 VAL A 374 -7.294 5.834 -9.434 1.00 0.00 C ATOM 143 CG2 VAL A 374 -6.329 5.261 -11.664 1.00 0.00 C ATOM 0 HA VAL A 374 -5.333 7.515 -10.335 1.00 0.00 H new ATOM 0 HB VAL A 374 -5.624 4.510 -9.772 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -8.041 5.050 -9.560 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -7.075 5.959 -8.374 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -7.678 6.770 -9.838 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -7.077 4.477 -11.784 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -6.714 6.195 -12.072 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -5.420 4.980 -12.197 1.00 0.00 H new ATOM 153 N LYS A 375 -5.309 7.485 -7.760 1.00 0.00 N ATOM 154 CA LYS A 375 -4.972 7.637 -6.298 1.00 0.00 C ATOM 155 C LYS A 375 -5.560 6.456 -5.509 1.00 0.00 C ATOM 156 O LYS A 375 -6.660 6.529 -4.996 1.00 0.00 O ATOM 157 CB LYS A 375 -5.593 8.961 -5.825 1.00 0.00 C ATOM 158 CG LYS A 375 -4.527 10.059 -5.857 1.00 0.00 C ATOM 159 CD LYS A 375 -4.450 10.667 -7.265 1.00 0.00 C ATOM 160 CE LYS A 375 -5.106 12.051 -7.269 1.00 0.00 C ATOM 161 NZ LYS A 375 -5.325 12.367 -8.708 1.00 0.00 N ATOM 0 H LYS A 375 -6.110 8.028 -8.083 1.00 0.00 H new ATOM 0 HA LYS A 375 -3.894 7.645 -6.139 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -6.431 9.233 -6.467 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -5.988 8.851 -4.815 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -4.768 10.834 -5.129 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -3.558 9.647 -5.575 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -3.410 10.747 -7.580 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -4.951 10.015 -7.981 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -6.047 12.044 -6.718 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -4.465 12.794 -6.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -5.772 13.302 -8.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -4.411 12.373 -9.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -5.945 11.647 -9.131 1.00 0.00 H new ATOM 175 N ARG A 376 -4.826 5.367 -5.419 1.00 0.00 N ATOM 176 CA ARG A 376 -5.356 4.184 -4.668 1.00 0.00 C ATOM 177 C ARG A 376 -5.603 4.552 -3.205 1.00 0.00 C ATOM 178 O ARG A 376 -4.971 5.444 -2.666 1.00 0.00 O ATOM 179 CB ARG A 376 -4.328 3.049 -4.787 1.00 0.00 C ATOM 180 CG ARG A 376 -4.892 1.945 -5.684 1.00 0.00 C ATOM 181 CD ARG A 376 -6.098 1.269 -4.993 1.00 0.00 C ATOM 182 NE ARG A 376 -7.352 1.921 -5.524 1.00 0.00 N ATOM 183 CZ ARG A 376 -8.502 1.808 -4.874 1.00 0.00 C ATOM 184 NH1 ARG A 376 -8.602 1.089 -3.778 1.00 0.00 N ATOM 185 NH2 ARG A 376 -9.569 2.410 -5.334 1.00 0.00 N ATOM 0 H ARG A 376 -3.898 5.249 -5.827 1.00 0.00 H new ATOM 0 HA ARG A 376 -6.309 3.861 -5.087 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -3.395 3.430 -5.203 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -4.096 2.648 -3.800 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -5.199 2.365 -6.642 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -4.120 1.205 -5.893 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -6.106 0.199 -5.198 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -6.034 1.386 -3.911 1.00 0.00 H new ATOM 0 HE ARG A 376 -7.314 2.454 -6.393 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -7.784 0.603 -3.410 1.00 0.00 H new ATOM 0 HH12 ARG A 376 -9.498 1.017 -3.295 1.00 0.00 H new ATOM 0 HH21 ARG A 376 -9.514 2.963 -6.189 1.00 0.00 H new ATOM 0 HH22 ARG A 376 -10.456 2.326 -4.837 1.00 0.00 H new ATOM 199 N THR A 377 -6.517 3.865 -2.557 1.00 0.00 N ATOM 200 CA THR A 377 -6.800 4.179 -1.126 1.00 0.00 C ATOM 201 C THR A 377 -5.604 3.710 -0.297 1.00 0.00 C ATOM 202 O THR A 377 -5.025 2.685 -0.594 1.00 0.00 O ATOM 203 CB THR A 377 -8.110 3.436 -0.770 1.00 0.00 C ATOM 204 OG1 THR A 377 -8.627 3.949 0.450 1.00 0.00 O ATOM 205 CG2 THR A 377 -7.868 1.927 -0.630 1.00 0.00 C ATOM 0 H THR A 377 -7.072 3.108 -2.956 1.00 0.00 H new ATOM 0 HA THR A 377 -6.934 5.242 -0.927 1.00 0.00 H new ATOM 0 HB THR A 377 -8.827 3.595 -1.576 1.00 0.00 H new ATOM 0 HG1 THR A 377 -9.458 3.481 0.676 1.00 0.00 H new ATOM 0 HG21 THR A 377 -8.805 1.430 -0.380 1.00 0.00 H new ATOM 0 HG22 THR A 377 -7.487 1.531 -1.571 1.00 0.00 H new ATOM 0 HG23 THR A 377 -7.139 1.747 0.161 1.00 0.00 H new ATOM 213 N SER A 378 -5.221 4.440 0.730 1.00 0.00 N ATOM 214 CA SER A 378 -4.034 3.992 1.545 1.00 0.00 C ATOM 215 C SER A 378 -4.238 2.541 2.001 1.00 0.00 C ATOM 216 O SER A 378 -5.339 2.024 1.945 1.00 0.00 O ATOM 217 CB SER A 378 -3.932 4.925 2.759 1.00 0.00 C ATOM 218 OG SER A 378 -2.902 4.460 3.625 1.00 0.00 O ATOM 0 H SER A 378 -5.665 5.306 1.036 1.00 0.00 H new ATOM 0 HA SER A 378 -3.117 4.035 0.957 1.00 0.00 H new ATOM 0 HB2 SER A 378 -3.717 5.943 2.433 1.00 0.00 H new ATOM 0 HB3 SER A 378 -4.883 4.955 3.290 1.00 0.00 H new ATOM 0 HG SER A 378 -2.833 5.055 4.401 1.00 0.00 H new ATOM 224 N CYS A 379 -3.204 1.879 2.463 1.00 0.00 N ATOM 225 CA CYS A 379 -3.370 0.462 2.940 1.00 0.00 C ATOM 226 C CYS A 379 -3.775 0.459 4.422 1.00 0.00 C ATOM 227 O CYS A 379 -3.532 1.416 5.134 1.00 0.00 O ATOM 228 CB CYS A 379 -1.992 -0.201 2.734 1.00 0.00 C ATOM 229 SG CYS A 379 -2.011 -1.920 3.299 1.00 0.00 S ATOM 0 H CYS A 379 -2.257 2.252 2.532 1.00 0.00 H new ATOM 0 HA CYS A 379 -4.149 -0.075 2.399 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.720 -0.164 1.679 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.231 0.357 3.279 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.609 -2.697 2.338 1.00 0.00 H new ATOM 234 N MET A 380 -4.401 -0.600 4.891 1.00 0.00 N ATOM 235 CA MET A 380 -4.831 -0.639 6.337 1.00 0.00 C ATOM 236 C MET A 380 -3.645 -0.389 7.289 1.00 0.00 C ATOM 237 O MET A 380 -3.822 0.167 8.357 1.00 0.00 O ATOM 238 CB MET A 380 -5.429 -2.040 6.584 1.00 0.00 C ATOM 239 CG MET A 380 -4.357 -3.123 6.390 1.00 0.00 C ATOM 240 SD MET A 380 -5.158 -4.732 6.173 1.00 0.00 S ATOM 241 CE MET A 380 -4.799 -4.942 4.411 1.00 0.00 C ATOM 0 H MET A 380 -4.632 -1.430 4.346 1.00 0.00 H new ATOM 0 HA MET A 380 -5.560 0.147 6.534 1.00 0.00 H new ATOM 0 HB2 MET A 380 -5.833 -2.097 7.595 1.00 0.00 H new ATOM 0 HB3 MET A 380 -6.259 -2.214 5.899 1.00 0.00 H new ATOM 0 HG2 MET A 380 -3.743 -2.890 5.520 1.00 0.00 H new ATOM 0 HG3 MET A 380 -3.691 -3.150 7.253 1.00 0.00 H new ATOM 0 HE1 MET A 380 -5.258 -5.864 4.053 1.00 0.00 H new ATOM 0 HE2 MET A 380 -5.202 -4.096 3.854 1.00 0.00 H new ATOM 0 HE3 MET A 380 -3.720 -4.993 4.263 1.00 0.00 H new ATOM 251 N TYR A 381 -2.443 -0.791 6.924 1.00 0.00 N ATOM 252 CA TYR A 381 -1.277 -0.561 7.839 1.00 0.00 C ATOM 253 C TYR A 381 -0.551 0.753 7.505 1.00 0.00 C ATOM 254 O TYR A 381 0.134 1.302 8.351 1.00 0.00 O ATOM 255 CB TYR A 381 -0.359 -1.779 7.663 1.00 0.00 C ATOM 256 CG TYR A 381 -1.011 -2.966 8.335 1.00 0.00 C ATOM 257 CD1 TYR A 381 -1.310 -2.911 9.724 1.00 0.00 C ATOM 258 CD2 TYR A 381 -1.346 -4.124 7.581 1.00 0.00 C ATOM 259 CE1 TYR A 381 -1.944 -4.013 10.358 1.00 0.00 C ATOM 260 CE2 TYR A 381 -1.977 -5.228 8.218 1.00 0.00 C ATOM 261 CZ TYR A 381 -2.277 -5.171 9.606 1.00 0.00 C ATOM 262 OH TYR A 381 -2.896 -6.240 10.224 1.00 0.00 O ATOM 0 H TYR A 381 -2.224 -1.261 6.046 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.599 -0.459 8.875 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.198 -1.983 6.604 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.619 -1.584 8.103 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -1.055 -2.032 10.297 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -1.121 -4.165 6.525 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -2.173 -3.970 11.413 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -2.228 -6.110 7.647 1.00 0.00 H new ATOM 0 HH TYR A 381 -3.055 -6.950 9.568 1.00 0.00 H new ATOM 272 N GLY A 382 -0.700 1.293 6.308 1.00 0.00 N ATOM 273 CA GLY A 382 -0.026 2.583 5.985 1.00 0.00 C ATOM 274 C GLY A 382 1.497 2.425 6.066 1.00 0.00 C ATOM 275 O GLY A 382 2.123 1.946 5.139 1.00 0.00 O ATOM 0 H GLY A 382 -1.257 0.892 5.553 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.311 2.909 4.985 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.355 3.356 6.679 1.00 0.00 H new ATOM 279 N ALA A 383 2.098 2.827 7.164 1.00 0.00 N ATOM 280 CA ALA A 383 3.587 2.697 7.284 1.00 0.00 C ATOM 281 C ALA A 383 3.993 1.360 7.930 1.00 0.00 C ATOM 282 O ALA A 383 5.156 1.000 7.892 1.00 0.00 O ATOM 283 CB ALA A 383 4.046 3.873 8.160 1.00 0.00 C ATOM 0 H ALA A 383 1.628 3.234 7.972 1.00 0.00 H new ATOM 0 HA ALA A 383 4.053 2.715 6.299 1.00 0.00 H new ATOM 0 HB1 ALA A 383 5.128 3.833 8.285 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.770 4.813 7.681 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.566 3.809 9.136 1.00 0.00 H new ATOM 289 N ASN A 384 3.077 0.618 8.537 1.00 0.00 N ATOM 290 CA ASN A 384 3.488 -0.674 9.173 1.00 0.00 C ATOM 291 C ASN A 384 3.062 -1.903 8.338 1.00 0.00 C ATOM 292 O ASN A 384 3.033 -3.001 8.860 1.00 0.00 O ATOM 293 CB ASN A 384 2.781 -0.697 10.538 1.00 0.00 C ATOM 294 CG ASN A 384 3.424 0.334 11.474 1.00 0.00 C ATOM 295 OD1 ASN A 384 4.389 0.034 12.149 1.00 0.00 O ATOM 296 ND2 ASN A 384 2.928 1.546 11.553 1.00 0.00 N ATOM 0 H ASN A 384 2.087 0.852 8.614 1.00 0.00 H new ATOM 0 HA ASN A 384 4.573 -0.731 9.256 1.00 0.00 H new ATOM 0 HB2 ASN A 384 1.721 -0.476 10.412 1.00 0.00 H new ATOM 0 HB3 ASN A 384 2.850 -1.693 10.977 1.00 0.00 H new ATOM 0 HD21 ASN A 384 3.352 2.231 12.179 1.00 0.00 H new ATOM 0 HD22 ASN A 384 2.118 1.803 10.989 1.00 0.00 H new ATOM 303 N CYS A 385 2.709 -1.751 7.065 1.00 0.00 N ATOM 304 CA CYS A 385 2.271 -2.958 6.251 1.00 0.00 C ATOM 305 C CYS A 385 3.273 -4.122 6.403 1.00 0.00 C ATOM 306 O CYS A 385 4.473 -3.917 6.408 1.00 0.00 O ATOM 307 CB CYS A 385 2.203 -2.506 4.776 1.00 0.00 C ATOM 308 SG CYS A 385 1.341 -3.760 3.786 1.00 0.00 S ATOM 0 H CYS A 385 2.705 -0.863 6.563 1.00 0.00 H new ATOM 0 HA CYS A 385 1.303 -3.318 6.599 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.683 -1.551 4.703 1.00 0.00 H new ATOM 0 HB3 CYS A 385 3.209 -2.351 4.387 1.00 0.00 H new ATOM 0 HG CYS A 385 0.146 -3.339 3.497 1.00 0.00 H new ATOM 313 N TYR A 386 2.783 -5.342 6.510 1.00 0.00 N ATOM 314 CA TYR A 386 3.716 -6.511 6.647 1.00 0.00 C ATOM 315 C TYR A 386 3.592 -7.489 5.450 1.00 0.00 C ATOM 316 O TYR A 386 4.585 -8.032 5.002 1.00 0.00 O ATOM 317 CB TYR A 386 3.368 -7.183 7.988 1.00 0.00 C ATOM 318 CG TYR A 386 2.029 -7.883 7.930 1.00 0.00 C ATOM 319 CD1 TYR A 386 1.916 -9.153 7.303 1.00 0.00 C ATOM 320 CD2 TYR A 386 0.889 -7.279 8.523 1.00 0.00 C ATOM 321 CE1 TYR A 386 0.662 -9.817 7.265 1.00 0.00 C ATOM 322 CE2 TYR A 386 -0.366 -7.944 8.488 1.00 0.00 C ATOM 323 CZ TYR A 386 -0.479 -9.213 7.857 1.00 0.00 C ATOM 324 OH TYR A 386 -1.696 -9.860 7.824 1.00 0.00 O ATOM 0 H TYR A 386 1.790 -5.575 6.508 1.00 0.00 H new ATOM 0 HA TYR A 386 4.757 -6.187 6.638 1.00 0.00 H new ATOM 0 HB2 TYR A 386 4.144 -7.903 8.247 1.00 0.00 H new ATOM 0 HB3 TYR A 386 3.353 -6.433 8.778 1.00 0.00 H new ATOM 0 HD1 TYR A 386 2.784 -9.613 6.855 1.00 0.00 H new ATOM 0 HD2 TYR A 386 0.976 -6.314 9.001 1.00 0.00 H new ATOM 0 HE1 TYR A 386 0.576 -10.781 6.786 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -1.233 -7.486 8.940 1.00 0.00 H new ATOM 0 HH TYR A 386 -2.371 -9.311 8.274 1.00 0.00 H new ATOM 334 N ARG A 387 2.403 -7.713 4.917 1.00 0.00 N ATOM 335 CA ARG A 387 2.280 -8.649 3.741 1.00 0.00 C ATOM 336 C ARG A 387 2.688 -7.911 2.456 1.00 0.00 C ATOM 337 O ARG A 387 2.584 -6.700 2.382 1.00 0.00 O ATOM 338 CB ARG A 387 0.803 -9.102 3.673 1.00 0.00 C ATOM 339 CG ARG A 387 -0.124 -7.897 3.431 1.00 0.00 C ATOM 340 CD ARG A 387 -1.123 -8.216 2.309 1.00 0.00 C ATOM 341 NE ARG A 387 -2.475 -8.062 2.934 1.00 0.00 N ATOM 342 CZ ARG A 387 -3.006 -9.020 3.681 1.00 0.00 C ATOM 343 NH1 ARG A 387 -2.381 -10.156 3.890 1.00 0.00 N ATOM 344 NH2 ARG A 387 -4.182 -8.837 4.223 1.00 0.00 N ATOM 0 H ARG A 387 1.529 -7.297 5.239 1.00 0.00 H new ATOM 0 HA ARG A 387 2.932 -9.516 3.848 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.677 -9.831 2.872 1.00 0.00 H new ATOM 0 HB3 ARG A 387 0.527 -9.599 4.603 1.00 0.00 H new ATOM 0 HG2 ARG A 387 -0.661 -7.652 4.347 1.00 0.00 H new ATOM 0 HG3 ARG A 387 0.467 -7.021 3.164 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -0.999 -7.536 1.466 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -0.978 -9.227 1.928 1.00 0.00 H new ATOM 0 HE ARG A 387 -2.999 -7.200 2.782 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -1.464 -10.318 3.473 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -2.812 -10.876 4.469 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -4.684 -7.962 4.070 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -4.598 -9.569 4.799 1.00 0.00 H new ATOM 358 N LYS A 388 3.155 -8.618 1.446 1.00 0.00 N ATOM 359 CA LYS A 388 3.566 -7.927 0.183 1.00 0.00 C ATOM 360 C LYS A 388 3.287 -8.811 -1.046 1.00 0.00 C ATOM 361 O LYS A 388 3.963 -9.795 -1.279 1.00 0.00 O ATOM 362 CB LYS A 388 5.069 -7.656 0.337 1.00 0.00 C ATOM 363 CG LYS A 388 5.835 -8.968 0.574 1.00 0.00 C ATOM 364 CD LYS A 388 6.868 -9.170 -0.537 1.00 0.00 C ATOM 365 CE LYS A 388 8.172 -8.477 -0.144 1.00 0.00 C ATOM 366 NZ LYS A 388 8.970 -9.528 0.545 1.00 0.00 N ATOM 0 H LYS A 388 3.267 -9.632 1.445 1.00 0.00 H new ATOM 0 HA LYS A 388 3.005 -7.006 0.027 1.00 0.00 H new ATOM 0 HB2 LYS A 388 5.449 -7.164 -0.558 1.00 0.00 H new ATOM 0 HB3 LYS A 388 5.237 -6.975 1.171 1.00 0.00 H new ATOM 0 HG2 LYS A 388 6.331 -8.941 1.544 1.00 0.00 H new ATOM 0 HG3 LYS A 388 5.140 -9.807 0.595 1.00 0.00 H new ATOM 0 HD2 LYS A 388 7.042 -10.234 -0.699 1.00 0.00 H new ATOM 0 HD3 LYS A 388 6.494 -8.762 -1.476 1.00 0.00 H new ATOM 0 HE2 LYS A 388 8.696 -8.094 -1.020 1.00 0.00 H new ATOM 0 HE3 LYS A 388 7.986 -7.628 0.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 9.882 -9.130 0.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 8.449 -9.869 1.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 9.137 -10.321 -0.107 1.00 0.00 H new ATOM 380 N ASN A 389 2.297 -8.460 -1.842 1.00 0.00 N ATOM 381 CA ASN A 389 1.981 -9.275 -3.053 1.00 0.00 C ATOM 382 C ASN A 389 2.144 -8.425 -4.322 1.00 0.00 C ATOM 383 O ASN A 389 2.241 -7.217 -4.238 1.00 0.00 O ATOM 384 CB ASN A 389 0.515 -9.681 -2.882 1.00 0.00 C ATOM 385 CG ASN A 389 0.427 -11.048 -2.194 1.00 0.00 C ATOM 386 OD1 ASN A 389 1.290 -11.403 -1.416 1.00 0.00 O ATOM 387 ND2 ASN A 389 -0.588 -11.841 -2.446 1.00 0.00 N ATOM 0 H ASN A 389 1.699 -7.646 -1.701 1.00 0.00 H new ATOM 0 HA ASN A 389 2.642 -10.136 -3.153 1.00 0.00 H new ATOM 0 HB2 ASN A 389 -0.012 -8.932 -2.290 1.00 0.00 H new ATOM 0 HB3 ASN A 389 0.024 -9.722 -3.855 1.00 0.00 H new ATOM 0 HD21 ASN A 389 -0.650 -12.751 -1.989 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -1.315 -11.547 -3.098 1.00 0.00 H new ATOM 394 N PRO A 390 2.147 -9.074 -5.465 1.00 0.00 N ATOM 395 CA PRO A 390 2.271 -8.331 -6.742 1.00 0.00 C ATOM 396 C PRO A 390 0.964 -7.567 -7.047 1.00 0.00 C ATOM 397 O PRO A 390 0.990 -6.551 -7.701 1.00 0.00 O ATOM 398 CB PRO A 390 2.513 -9.427 -7.780 1.00 0.00 C ATOM 399 CG PRO A 390 1.924 -10.664 -7.182 1.00 0.00 C ATOM 400 CD PRO A 390 2.031 -10.528 -5.685 1.00 0.00 C ATOM 0 HA PRO A 390 3.066 -7.586 -6.726 1.00 0.00 H new ATOM 0 HB2 PRO A 390 2.037 -9.183 -8.730 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.577 -9.553 -7.980 1.00 0.00 H new ATOM 0 HG2 PRO A 390 0.883 -10.780 -7.485 1.00 0.00 H new ATOM 0 HG3 PRO A 390 2.457 -11.550 -7.527 1.00 0.00 H new ATOM 0 HD2 PRO A 390 1.155 -10.939 -5.183 1.00 0.00 H new ATOM 0 HD3 PRO A 390 2.899 -11.061 -5.297 1.00 0.00 H new ATOM 408 N VAL A 391 -0.173 -8.043 -6.571 1.00 0.00 N ATOM 409 CA VAL A 391 -1.472 -7.329 -6.823 1.00 0.00 C ATOM 410 C VAL A 391 -1.888 -6.443 -5.621 1.00 0.00 C ATOM 411 O VAL A 391 -2.632 -5.496 -5.788 1.00 0.00 O ATOM 412 CB VAL A 391 -2.509 -8.433 -7.056 1.00 0.00 C ATOM 413 CG1 VAL A 391 -3.877 -7.810 -7.348 1.00 0.00 C ATOM 414 CG2 VAL A 391 -2.079 -9.302 -8.245 1.00 0.00 C ATOM 0 H VAL A 391 -0.254 -8.897 -6.019 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.385 -6.656 -7.676 1.00 0.00 H new ATOM 0 HB VAL A 391 -2.579 -9.050 -6.160 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -4.609 -8.601 -7.513 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -4.187 -7.199 -6.500 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -3.810 -7.186 -8.239 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -2.818 -10.086 -8.409 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -2.003 -8.683 -9.139 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -1.110 -9.755 -8.033 1.00 0.00 H new ATOM 424 N HIS A 392 -1.434 -6.739 -4.412 1.00 0.00 N ATOM 425 CA HIS A 392 -1.843 -5.903 -3.223 1.00 0.00 C ATOM 426 C HIS A 392 -1.359 -4.456 -3.403 1.00 0.00 C ATOM 427 O HIS A 392 -2.069 -3.525 -3.074 1.00 0.00 O ATOM 428 CB HIS A 392 -1.189 -6.569 -1.989 1.00 0.00 C ATOM 429 CG HIS A 392 -1.320 -5.700 -0.763 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.368 -5.825 0.136 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.508 -4.719 -0.260 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.156 -4.942 1.130 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.034 -4.243 0.939 1.00 0.00 N ATOM 0 H HIS A 392 -0.806 -7.514 -4.201 1.00 0.00 H new ATOM 0 HA HIS A 392 -2.926 -5.858 -3.108 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -1.657 -7.536 -1.804 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.135 -6.759 -2.192 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.156 -6.468 0.059 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.402 -4.367 -0.723 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -2.813 -4.815 1.978 1.00 0.00 H new ATOM 441 N PHE A 393 -0.175 -4.244 -3.955 1.00 0.00 N ATOM 442 CA PHE A 393 0.286 -2.824 -4.173 1.00 0.00 C ATOM 443 C PHE A 393 -0.753 -2.082 -5.038 1.00 0.00 C ATOM 444 O PHE A 393 -0.912 -0.880 -4.926 1.00 0.00 O ATOM 445 CB PHE A 393 1.638 -2.893 -4.897 1.00 0.00 C ATOM 446 CG PHE A 393 2.743 -3.037 -3.882 1.00 0.00 C ATOM 447 CD1 PHE A 393 2.996 -1.993 -2.949 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.530 -4.218 -3.857 1.00 0.00 C ATOM 449 CE1 PHE A 393 4.036 -2.133 -1.993 1.00 0.00 C ATOM 450 CE2 PHE A 393 4.571 -4.358 -2.901 1.00 0.00 C ATOM 451 CZ PHE A 393 4.825 -3.316 -1.969 1.00 0.00 C ATOM 0 H PHE A 393 0.474 -4.971 -4.256 1.00 0.00 H new ATOM 0 HA PHE A 393 0.391 -2.288 -3.230 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.651 -3.737 -5.587 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.791 -1.992 -5.492 1.00 0.00 H new ATOM 0 HD1 PHE A 393 2.397 -1.094 -2.968 1.00 0.00 H new ATOM 0 HD2 PHE A 393 3.337 -5.010 -4.565 1.00 0.00 H new ATOM 0 HE1 PHE A 393 4.228 -1.341 -1.284 1.00 0.00 H new ATOM 0 HE2 PHE A 393 5.170 -5.257 -2.882 1.00 0.00 H new ATOM 0 HZ PHE A 393 5.617 -3.422 -1.243 1.00 0.00 H new ATOM 461 N GLN A 394 -1.470 -2.793 -5.896 1.00 0.00 N ATOM 462 CA GLN A 394 -2.502 -2.103 -6.747 1.00 0.00 C ATOM 463 C GLN A 394 -3.809 -1.912 -5.952 1.00 0.00 C ATOM 464 O GLN A 394 -4.518 -0.950 -6.162 1.00 0.00 O ATOM 465 CB GLN A 394 -2.761 -3.003 -7.965 1.00 0.00 C ATOM 466 CG GLN A 394 -1.554 -2.964 -8.907 1.00 0.00 C ATOM 467 CD GLN A 394 -0.680 -4.191 -8.657 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.901 -5.230 -9.244 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.318 -4.120 -7.815 1.00 0.00 N ATOM 0 H GLN A 394 -1.385 -3.799 -6.039 1.00 0.00 H new ATOM 0 HA GLN A 394 -2.148 -1.119 -7.055 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.946 -4.027 -7.639 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.655 -2.669 -8.491 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -1.888 -2.946 -9.944 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -0.978 -2.053 -8.742 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.507 -3.248 -7.320 1.00 0.00 H new ATOM 0 HE22 GLN A 394 0.908 -4.936 -7.653 1.00 0.00 H new ATOM 478 N HIS A 395 -4.141 -2.820 -5.052 1.00 0.00 N ATOM 479 CA HIS A 395 -5.421 -2.665 -4.267 1.00 0.00 C ATOM 480 C HIS A 395 -5.313 -1.528 -3.235 1.00 0.00 C ATOM 481 O HIS A 395 -6.301 -0.889 -2.922 1.00 0.00 O ATOM 482 CB HIS A 395 -5.650 -3.999 -3.536 1.00 0.00 C ATOM 483 CG HIS A 395 -6.035 -5.058 -4.532 1.00 0.00 C ATOM 484 ND1 HIS A 395 -6.674 -6.229 -4.157 1.00 0.00 N ATOM 485 CD2 HIS A 395 -5.878 -5.135 -5.893 1.00 0.00 C ATOM 486 CE1 HIS A 395 -6.875 -6.954 -5.271 1.00 0.00 C ATOM 487 NE2 HIS A 395 -6.409 -6.333 -6.356 1.00 0.00 N ATOM 0 H HIS A 395 -3.591 -3.649 -4.829 1.00 0.00 H new ATOM 0 HA HIS A 395 -6.245 -2.417 -4.937 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -4.745 -4.295 -3.006 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.435 -3.886 -2.788 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.413 -4.380 -6.510 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -7.355 -7.921 -5.286 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -6.437 -6.666 -7.320 1.00 0.00 H new ATOM 496 N PHE A 396 -4.140 -1.280 -2.681 1.00 0.00 N ATOM 497 CA PHE A 396 -4.023 -0.195 -1.650 1.00 0.00 C ATOM 498 C PHE A 396 -2.725 0.608 -1.825 1.00 0.00 C ATOM 499 O PHE A 396 -1.714 0.078 -2.245 1.00 0.00 O ATOM 500 CB PHE A 396 -3.976 -0.914 -0.297 1.00 0.00 C ATOM 501 CG PHE A 396 -5.107 -1.910 -0.164 1.00 0.00 C ATOM 502 CD1 PHE A 396 -6.378 -1.494 0.314 1.00 0.00 C ATOM 503 CD2 PHE A 396 -4.888 -3.271 -0.512 1.00 0.00 C ATOM 504 CE1 PHE A 396 -7.431 -2.440 0.444 1.00 0.00 C ATOM 505 CE2 PHE A 396 -5.940 -4.216 -0.383 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.212 -3.800 0.094 1.00 0.00 C ATOM 0 H PHE A 396 -3.274 -1.775 -2.896 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.856 0.503 -1.736 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -3.021 -1.428 -0.189 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -4.037 -0.182 0.508 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -6.544 -0.460 0.578 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -3.921 -3.586 -0.875 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -8.398 -2.125 0.809 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -5.773 -5.250 -0.647 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.013 -4.518 0.191 1.00 0.00 H new ATOM 516 N SER A 397 -2.746 1.886 -1.497 1.00 0.00 N ATOM 517 CA SER A 397 -1.509 2.719 -1.637 1.00 0.00 C ATOM 518 C SER A 397 -0.649 2.640 -0.374 1.00 0.00 C ATOM 519 O SER A 397 -1.072 2.137 0.649 1.00 0.00 O ATOM 520 CB SER A 397 -1.964 4.172 -1.860 1.00 0.00 C ATOM 521 OG SER A 397 -2.901 4.220 -2.926 1.00 0.00 O ATOM 0 H SER A 397 -3.564 2.381 -1.141 1.00 0.00 H new ATOM 0 HA SER A 397 -0.907 2.357 -2.470 1.00 0.00 H new ATOM 0 HB2 SER A 397 -2.414 4.567 -0.949 1.00 0.00 H new ATOM 0 HB3 SER A 397 -1.104 4.802 -2.090 1.00 0.00 H new ATOM 0 HG SER A 397 -3.331 5.100 -2.944 1.00 0.00 H new ATOM 527 N HIS A 398 0.565 3.137 -0.449 1.00 0.00 N ATOM 528 CA HIS A 398 1.466 3.102 0.729 1.00 0.00 C ATOM 529 C HIS A 398 2.310 4.377 0.763 1.00 0.00 C ATOM 530 O HIS A 398 2.587 4.948 -0.274 1.00 0.00 O ATOM 531 CB HIS A 398 2.380 1.893 0.504 1.00 0.00 C ATOM 532 CG HIS A 398 1.597 0.605 0.550 1.00 0.00 C ATOM 533 ND1 HIS A 398 1.193 -0.056 -0.602 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.187 -0.180 1.597 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.575 -1.192 -0.223 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.544 -1.316 1.109 1.00 0.00 N ATOM 0 H HIS A 398 0.964 3.566 -1.284 1.00 0.00 H new ATOM 0 HA HIS A 398 0.914 3.032 1.666 1.00 0.00 H new ATOM 0 HB2 HIS A 398 2.879 1.985 -0.461 1.00 0.00 H new ATOM 0 HB3 HIS A 398 3.160 1.876 1.266 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.339 0.048 2.642 1.00 0.00 H new ATOM 0 HE1 HIS A 398 0.156 -1.913 -0.909 1.00 0.00 H new ATOM 0 HE2 HIS A 398 0.137 -2.078 1.651 1.00 0.00 H new ATOM 544 N PRO A 399 2.740 4.776 1.942 1.00 0.00 N ATOM 545 CA PRO A 399 3.602 5.977 2.041 1.00 0.00 C ATOM 546 C PRO A 399 4.895 5.693 1.263 1.00 0.00 C ATOM 547 O PRO A 399 5.407 4.589 1.311 1.00 0.00 O ATOM 548 CB PRO A 399 3.827 6.137 3.546 1.00 0.00 C ATOM 549 CG PRO A 399 3.584 4.773 4.106 1.00 0.00 C ATOM 550 CD PRO A 399 2.497 4.168 3.258 1.00 0.00 C ATOM 0 HA PRO A 399 3.184 6.891 1.620 1.00 0.00 H new ATOM 0 HB2 PRO A 399 4.839 6.481 3.762 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.143 6.870 3.974 1.00 0.00 H new ATOM 0 HG2 PRO A 399 4.490 4.168 4.070 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.279 4.828 5.151 1.00 0.00 H new ATOM 0 HD2 PRO A 399 2.569 3.081 3.222 1.00 0.00 H new ATOM 0 HD3 PRO A 399 1.505 4.409 3.639 1.00 0.00 H new ATOM 558 N GLY A 400 5.406 6.649 0.520 1.00 0.00 N ATOM 559 CA GLY A 400 6.633 6.379 -0.284 1.00 0.00 C ATOM 560 C GLY A 400 6.269 6.106 -1.769 1.00 0.00 C ATOM 561 O GLY A 400 7.151 5.915 -2.583 1.00 0.00 O ATOM 0 H GLY A 400 5.028 7.593 0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.309 7.231 -0.221 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.163 5.521 0.129 1.00 0.00 H new ATOM 565 N ASP A 401 4.993 6.121 -2.148 1.00 0.00 N ATOM 566 CA ASP A 401 4.637 5.902 -3.574 1.00 0.00 C ATOM 567 C ASP A 401 3.977 7.173 -4.102 1.00 0.00 C ATOM 568 O ASP A 401 3.470 7.968 -3.329 1.00 0.00 O ATOM 569 CB ASP A 401 3.657 4.729 -3.579 1.00 0.00 C ATOM 570 CG ASP A 401 3.939 3.833 -4.786 1.00 0.00 C ATOM 571 OD1 ASP A 401 4.051 4.362 -5.880 1.00 0.00 O ATOM 572 OD2 ASP A 401 4.040 2.632 -4.596 1.00 0.00 O ATOM 0 H ASP A 401 4.202 6.276 -1.522 1.00 0.00 H new ATOM 0 HA ASP A 401 5.499 5.682 -4.205 1.00 0.00 H new ATOM 0 HB2 ASP A 401 3.755 4.156 -2.657 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.632 5.098 -3.618 1.00 0.00 H new ATOM 577 N SER A 402 3.972 7.389 -5.394 1.00 0.00 N ATOM 578 CA SER A 402 3.329 8.638 -5.915 1.00 0.00 C ATOM 579 C SER A 402 1.821 8.639 -5.615 1.00 0.00 C ATOM 580 O SER A 402 1.217 9.694 -5.536 1.00 0.00 O ATOM 581 CB SER A 402 3.574 8.667 -7.430 1.00 0.00 C ATOM 582 OG SER A 402 4.961 8.871 -7.679 1.00 0.00 O ATOM 0 H SER A 402 4.375 6.771 -6.098 1.00 0.00 H new ATOM 0 HA SER A 402 3.753 9.519 -5.434 1.00 0.00 H new ATOM 0 HB2 SER A 402 3.246 7.730 -7.881 1.00 0.00 H new ATOM 0 HB3 SER A 402 2.989 9.464 -7.889 1.00 0.00 H new ATOM 0 HG SER A 402 5.121 8.888 -8.646 1.00 0.00 H new ATOM 588 N ASP A 403 1.180 7.484 -5.508 1.00 0.00 N ATOM 589 CA ASP A 403 -0.313 7.472 -5.283 1.00 0.00 C ATOM 590 C ASP A 403 -0.725 7.439 -3.796 1.00 0.00 C ATOM 591 O ASP A 403 -1.907 7.369 -3.515 1.00 0.00 O ATOM 592 CB ASP A 403 -0.833 6.199 -5.983 1.00 0.00 C ATOM 593 CG ASP A 403 -0.362 6.174 -7.442 1.00 0.00 C ATOM 594 OD1 ASP A 403 0.832 6.037 -7.654 1.00 0.00 O ATOM 595 OD2 ASP A 403 -1.199 6.292 -8.320 1.00 0.00 O ATOM 0 H ASP A 403 1.619 6.565 -5.566 1.00 0.00 H new ATOM 0 HA ASP A 403 -0.736 8.395 -5.680 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -0.472 5.313 -5.460 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -1.922 6.171 -5.943 1.00 0.00 H new ATOM 600 N TYR A 404 0.194 7.471 -2.835 1.00 0.00 N ATOM 601 CA TYR A 404 -0.240 7.434 -1.376 1.00 0.00 C ATOM 602 C TYR A 404 -1.359 8.451 -1.133 1.00 0.00 C ATOM 603 O TYR A 404 -1.253 9.601 -1.523 1.00 0.00 O ATOM 604 CB TYR A 404 0.990 7.799 -0.529 1.00 0.00 C ATOM 605 CG TYR A 404 0.679 7.607 0.943 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.081 6.397 1.396 1.00 0.00 C ATOM 607 CD2 TYR A 404 0.992 8.634 1.876 1.00 0.00 C ATOM 608 CE1 TYR A 404 -0.203 6.218 2.777 1.00 0.00 C ATOM 609 CE2 TYR A 404 0.710 8.452 3.256 1.00 0.00 C ATOM 610 CZ TYR A 404 0.111 7.245 3.707 1.00 0.00 C ATOM 611 OH TYR A 404 -0.161 7.069 5.048 1.00 0.00 O ATOM 0 H TYR A 404 1.201 7.520 -2.990 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.618 6.447 -1.111 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.837 7.176 -0.815 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.278 8.833 -0.717 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.157 5.615 0.690 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.445 9.553 1.535 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -0.658 5.300 3.120 1.00 0.00 H new ATOM 0 HE2 TYR A 404 0.951 9.232 3.963 1.00 0.00 H new ATOM 0 HH TYR A 404 0.117 7.866 5.546 1.00 0.00 H new