USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 198 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 371 ASN : amide:sc= -0.224 K(o=-0.22,f=-2.4!) USER MOD Set 1.2: A 374 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00502) USER MOD Set 2.1: A 357 CYS SG : rot 60:sc= -0.379 USER MOD Set 2.2: A 360 CYS SG : rot 180:sc= -0.0515 USER MOD Set 2.3: A 373 HIS : no HD1:sc= 0.345 K(o=-1.4,f=-5.4) USER MOD Set 2.4: A 377 HIS : no HD1:sc= -1.31 X(o=-1.4,f=-1.4) USER MOD Single : A 354 GLN : amide:sc= -1.56 X(o=-1.6,f=-1.9) USER MOD Single : A 362 LYS NZ :NH3+ 149:sc= -0.253 (180deg=-1.74!) USER MOD Single : A 368 TYR OH : rot 180:sc= 0 USER MOD Single : A 369 HIS : no HD1:sc=-0.000656 X(o=-0.00066,f=0) USER MOD Single : A 376 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 150 N GLN A 354 -1.086 -13.827 -4.366 1.00 0.00 N ATOM 151 CA GLN A 354 -1.594 -12.722 -3.561 1.00 0.00 C ATOM 152 C GLN A 354 -0.676 -11.508 -3.661 1.00 0.00 C ATOM 153 O GLN A 354 0.436 -11.600 -4.181 1.00 0.00 O ATOM 154 CB GLN A 354 -1.734 -13.151 -2.099 1.00 0.00 C ATOM 155 CG GLN A 354 -0.405 -13.270 -1.370 1.00 0.00 C ATOM 156 CD GLN A 354 -0.566 -13.743 0.061 1.00 0.00 C ATOM 157 OE1 GLN A 354 -1.683 -13.901 0.554 1.00 0.00 O ATOM 158 NE2 GLN A 354 0.553 -13.972 0.738 1.00 0.00 N ATOM 0 HA GLN A 354 -2.575 -12.445 -3.947 1.00 0.00 H new ATOM 0 HB2 GLN A 354 -2.363 -12.430 -1.576 1.00 0.00 H new ATOM 0 HB3 GLN A 354 -2.248 -14.111 -2.058 1.00 0.00 H new ATOM 0 HG2 GLN A 354 0.240 -13.965 -1.908 1.00 0.00 H new ATOM 0 HG3 GLN A 354 0.096 -12.302 -1.375 1.00 0.00 H new ATOM 0 HE21 GLN A 354 1.458 -13.828 0.291 1.00 0.00 H new ATOM 0 HE22 GLN A 354 0.507 -14.292 1.705 1.00 0.00 H new ATOM 167 N VAL A 355 -1.149 -10.372 -3.160 1.00 0.00 N ATOM 168 CA VAL A 355 -0.370 -9.139 -3.193 1.00 0.00 C ATOM 169 C VAL A 355 0.452 -8.975 -1.919 1.00 0.00 C ATOM 170 O VAL A 355 -0.025 -9.254 -0.820 1.00 0.00 O ATOM 171 CB VAL A 355 -1.277 -7.907 -3.368 1.00 0.00 C ATOM 172 CG1 VAL A 355 -0.440 -6.648 -3.540 1.00 0.00 C ATOM 173 CG2 VAL A 355 -2.215 -8.100 -4.550 1.00 0.00 C ATOM 0 H VAL A 355 -2.068 -10.279 -2.726 1.00 0.00 H new ATOM 0 HA VAL A 355 0.301 -9.211 -4.049 1.00 0.00 H new ATOM 0 HB VAL A 355 -1.882 -7.792 -2.469 1.00 0.00 H new ATOM 0 HG11 VAL A 355 -1.098 -5.788 -3.662 1.00 0.00 H new ATOM 0 HG12 VAL A 355 0.186 -6.504 -2.659 1.00 0.00 H new ATOM 0 HG13 VAL A 355 0.193 -6.749 -4.422 1.00 0.00 H new ATOM 0 HG21 VAL A 355 -2.849 -7.220 -4.659 1.00 0.00 H new ATOM 0 HG22 VAL A 355 -1.630 -8.241 -5.459 1.00 0.00 H new ATOM 0 HG23 VAL A 355 -2.839 -8.977 -4.380 1.00 0.00 H new ATOM 183 N ALA A 356 1.691 -8.519 -2.076 1.00 0.00 N ATOM 184 CA ALA A 356 2.579 -8.314 -0.938 1.00 0.00 C ATOM 185 C ALA A 356 3.200 -6.922 -0.970 1.00 0.00 C ATOM 186 O ALA A 356 3.961 -6.591 -1.880 1.00 0.00 O ATOM 187 CB ALA A 356 3.665 -9.379 -0.919 1.00 0.00 C ATOM 0 H ALA A 356 2.102 -8.285 -2.980 1.00 0.00 H new ATOM 0 HA ALA A 356 1.987 -8.398 -0.026 1.00 0.00 H new ATOM 0 HB1 ALA A 356 4.321 -9.214 -0.064 1.00 0.00 H new ATOM 0 HB2 ALA A 356 3.207 -10.365 -0.840 1.00 0.00 H new ATOM 0 HB3 ALA A 356 4.247 -9.322 -1.839 1.00 0.00 H new ATOM 193 N CYS A 357 2.871 -6.109 0.028 1.00 0.00 N ATOM 194 CA CYS A 357 3.395 -4.752 0.114 1.00 0.00 C ATOM 195 C CYS A 357 4.871 -4.762 0.502 1.00 0.00 C ATOM 196 O CYS A 357 5.214 -4.915 1.673 1.00 0.00 O ATOM 197 CB CYS A 357 2.595 -3.937 1.132 1.00 0.00 C ATOM 198 SG CYS A 357 2.857 -2.138 1.017 1.00 0.00 S ATOM 0 H CYS A 357 2.243 -6.367 0.789 1.00 0.00 H new ATOM 0 HA CYS A 357 3.298 -4.290 -0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 357 1.534 -4.148 0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 357 2.861 -4.268 2.136 1.00 0.00 H new ATOM 0 HG CYS A 357 2.508 -1.723 -0.165 1.00 0.00 H new ATOM 203 N GLU A 358 5.739 -4.598 -0.492 1.00 0.00 N ATOM 204 CA GLU A 358 7.178 -4.590 -0.254 1.00 0.00 C ATOM 205 C GLU A 358 7.607 -3.300 0.439 1.00 0.00 C ATOM 206 O GLU A 358 8.655 -3.249 1.084 1.00 0.00 O ATOM 207 CB GLU A 358 7.936 -4.749 -1.574 1.00 0.00 C ATOM 208 CG GLU A 358 7.604 -6.033 -2.316 1.00 0.00 C ATOM 209 CD GLU A 358 8.425 -7.213 -1.835 1.00 0.00 C ATOM 210 OE1 GLU A 358 9.569 -7.372 -2.309 1.00 0.00 O ATOM 211 OE2 GLU A 358 7.924 -7.978 -0.985 1.00 0.00 O ATOM 0 H GLU A 358 5.471 -4.469 -1.468 1.00 0.00 H new ATOM 0 HA GLU A 358 7.418 -5.430 0.398 1.00 0.00 H new ATOM 0 HB2 GLU A 358 7.710 -3.899 -2.218 1.00 0.00 H new ATOM 0 HB3 GLU A 358 9.007 -4.722 -1.374 1.00 0.00 H new ATOM 0 HG2 GLU A 358 6.545 -6.257 -2.191 1.00 0.00 H new ATOM 0 HG3 GLU A 358 7.775 -5.887 -3.382 1.00 0.00 H new ATOM 218 N ILE A 359 6.791 -2.261 0.301 1.00 0.00 N ATOM 219 CA ILE A 359 7.085 -0.972 0.914 1.00 0.00 C ATOM 220 C ILE A 359 7.393 -1.127 2.399 1.00 0.00 C ATOM 221 O ILE A 359 8.505 -0.844 2.847 1.00 0.00 O ATOM 222 CB ILE A 359 5.913 0.013 0.744 1.00 0.00 C ATOM 223 CG1 ILE A 359 5.602 0.219 -0.740 1.00 0.00 C ATOM 224 CG2 ILE A 359 6.237 1.341 1.412 1.00 0.00 C ATOM 225 CD1 ILE A 359 4.296 0.940 -0.989 1.00 0.00 C ATOM 0 H ILE A 359 5.921 -2.287 -0.230 1.00 0.00 H new ATOM 0 HA ILE A 359 7.961 -0.573 0.403 1.00 0.00 H new ATOM 0 HB ILE A 359 5.031 -0.408 1.225 1.00 0.00 H new ATOM 0 HG12 ILE A 359 6.413 0.785 -1.198 1.00 0.00 H new ATOM 0 HG13 ILE A 359 5.572 -0.752 -1.235 1.00 0.00 H new ATOM 0 HG21 ILE A 359 5.400 2.027 1.284 1.00 0.00 H new ATOM 0 HG22 ILE A 359 6.414 1.180 2.475 1.00 0.00 H new ATOM 0 HG23 ILE A 359 7.130 1.769 0.956 1.00 0.00 H new ATOM 0 HD11 ILE A 359 4.141 1.051 -2.062 1.00 0.00 H new ATOM 0 HD12 ILE A 359 3.475 0.364 -0.561 1.00 0.00 H new ATOM 0 HD13 ILE A 359 4.330 1.925 -0.524 1.00 0.00 H new ATOM 237 N CYS A 360 6.402 -1.580 3.159 1.00 0.00 N ATOM 238 CA CYS A 360 6.566 -1.775 4.595 1.00 0.00 C ATOM 239 C CYS A 360 6.609 -3.261 4.940 1.00 0.00 C ATOM 240 O CYS A 360 7.329 -3.678 5.846 1.00 0.00 O ATOM 241 CB CYS A 360 5.426 -1.096 5.356 1.00 0.00 C ATOM 242 SG CYS A 360 3.763 -1.630 4.837 1.00 0.00 S ATOM 0 H CYS A 360 5.476 -1.819 2.804 1.00 0.00 H new ATOM 0 HA CYS A 360 7.512 -1.323 4.893 1.00 0.00 H new ATOM 0 HB2 CYS A 360 5.544 -1.296 6.421 1.00 0.00 H new ATOM 0 HB3 CYS A 360 5.507 -0.017 5.224 1.00 0.00 H new ATOM 0 HG CYS A 360 2.867 -1.002 5.538 1.00 0.00 H new ATOM 247 N GLY A 361 5.831 -4.055 4.211 1.00 0.00 N ATOM 248 CA GLY A 361 5.795 -5.486 4.455 1.00 0.00 C ATOM 249 C GLY A 361 4.437 -5.958 4.935 1.00 0.00 C ATOM 250 O GLY A 361 4.252 -6.240 6.119 1.00 0.00 O ATOM 0 H GLY A 361 5.225 -3.734 3.456 1.00 0.00 H new ATOM 0 HA2 GLY A 361 6.057 -6.014 3.538 1.00 0.00 H new ATOM 0 HA3 GLY A 361 6.549 -5.744 5.198 1.00 0.00 H new ATOM 254 N LYS A 362 3.483 -6.043 4.014 1.00 0.00 N ATOM 255 CA LYS A 362 2.134 -6.484 4.348 1.00 0.00 C ATOM 256 C LYS A 362 1.623 -7.494 3.325 1.00 0.00 C ATOM 257 O LYS A 362 2.193 -7.638 2.243 1.00 0.00 O ATOM 258 CB LYS A 362 1.186 -5.286 4.416 1.00 0.00 C ATOM 259 CG LYS A 362 1.627 -4.215 5.399 1.00 0.00 C ATOM 260 CD LYS A 362 1.037 -4.449 6.779 1.00 0.00 C ATOM 261 CE LYS A 362 -0.383 -3.913 6.876 1.00 0.00 C ATOM 262 NZ LYS A 362 -1.392 -4.943 6.505 1.00 0.00 N ATOM 0 H LYS A 362 3.619 -5.812 3.030 1.00 0.00 H new ATOM 0 HA LYS A 362 2.168 -6.968 5.324 1.00 0.00 H new ATOM 0 HB2 LYS A 362 1.102 -4.843 3.423 1.00 0.00 H new ATOM 0 HB3 LYS A 362 0.192 -5.636 4.695 1.00 0.00 H new ATOM 0 HG2 LYS A 362 2.715 -4.205 5.464 1.00 0.00 H new ATOM 0 HG3 LYS A 362 1.321 -3.235 5.033 1.00 0.00 H new ATOM 0 HD2 LYS A 362 1.040 -5.516 7.001 1.00 0.00 H new ATOM 0 HD3 LYS A 362 1.662 -3.965 7.530 1.00 0.00 H new ATOM 0 HE2 LYS A 362 -0.572 -3.569 7.893 1.00 0.00 H new ATOM 0 HE3 LYS A 362 -0.490 -3.048 6.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 362 -2.268 -4.780 7.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 362 -1.594 -4.881 5.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 362 -1.020 -5.889 6.727 1.00 0.00 H new ATOM 276 N ILE A 363 0.545 -8.188 3.673 1.00 0.00 N ATOM 277 CA ILE A 363 -0.044 -9.181 2.784 1.00 0.00 C ATOM 278 C ILE A 363 -1.507 -8.863 2.496 1.00 0.00 C ATOM 279 O ILE A 363 -2.281 -8.570 3.408 1.00 0.00 O ATOM 280 CB ILE A 363 0.054 -10.598 3.379 1.00 0.00 C ATOM 281 CG1 ILE A 363 1.502 -10.916 3.759 1.00 0.00 C ATOM 282 CG2 ILE A 363 -0.477 -11.626 2.390 1.00 0.00 C ATOM 283 CD1 ILE A 363 2.442 -10.960 2.575 1.00 0.00 C ATOM 0 H ILE A 363 0.062 -8.081 4.565 1.00 0.00 H new ATOM 0 HA ILE A 363 0.523 -9.146 1.853 1.00 0.00 H new ATOM 0 HB ILE A 363 -0.557 -10.640 4.281 1.00 0.00 H new ATOM 0 HG12 ILE A 363 1.856 -10.166 4.466 1.00 0.00 H new ATOM 0 HG13 ILE A 363 1.532 -11.877 4.272 1.00 0.00 H new ATOM 0 HG21 ILE A 363 -0.401 -12.623 2.825 1.00 0.00 H new ATOM 0 HG22 ILE A 363 -1.521 -11.408 2.163 1.00 0.00 H new ATOM 0 HG23 ILE A 363 0.110 -11.585 1.472 1.00 0.00 H new ATOM 0 HD11 ILE A 363 3.450 -11.190 2.919 1.00 0.00 H new ATOM 0 HD12 ILE A 363 2.112 -11.729 1.877 1.00 0.00 H new ATOM 0 HD13 ILE A 363 2.442 -9.992 2.074 1.00 0.00 H new ATOM 295 N PHE A 364 -1.881 -8.923 1.222 1.00 0.00 N ATOM 296 CA PHE A 364 -3.253 -8.642 0.814 1.00 0.00 C ATOM 297 C PHE A 364 -3.714 -9.627 -0.257 1.00 0.00 C ATOM 298 O PHE A 364 -2.908 -10.134 -1.037 1.00 0.00 O ATOM 299 CB PHE A 364 -3.367 -7.210 0.289 1.00 0.00 C ATOM 300 CG PHE A 364 -2.886 -6.174 1.264 1.00 0.00 C ATOM 301 CD1 PHE A 364 -3.621 -5.878 2.400 1.00 0.00 C ATOM 302 CD2 PHE A 364 -1.698 -5.495 1.044 1.00 0.00 C ATOM 303 CE1 PHE A 364 -3.181 -4.925 3.300 1.00 0.00 C ATOM 304 CE2 PHE A 364 -1.252 -4.542 1.940 1.00 0.00 C ATOM 305 CZ PHE A 364 -1.995 -4.256 3.068 1.00 0.00 C ATOM 0 H PHE A 364 -1.254 -9.164 0.455 1.00 0.00 H new ATOM 0 HA PHE A 364 -3.896 -8.754 1.687 1.00 0.00 H new ATOM 0 HB2 PHE A 364 -2.793 -7.123 -0.634 1.00 0.00 H new ATOM 0 HB3 PHE A 364 -4.408 -7.005 0.038 1.00 0.00 H new ATOM 0 HD1 PHE A 364 -4.549 -6.398 2.585 1.00 0.00 H new ATOM 0 HD2 PHE A 364 -1.114 -5.713 0.162 1.00 0.00 H new ATOM 0 HE1 PHE A 364 -3.763 -4.704 4.182 1.00 0.00 H new ATOM 0 HE2 PHE A 364 -0.323 -4.022 1.758 1.00 0.00 H new ATOM 0 HZ PHE A 364 -1.649 -3.510 3.768 1.00 0.00 H new ATOM 315 N ARG A 365 -5.016 -9.893 -0.287 1.00 0.00 N ATOM 316 CA ARG A 365 -5.584 -10.817 -1.260 1.00 0.00 C ATOM 317 C ARG A 365 -5.940 -10.093 -2.555 1.00 0.00 C ATOM 318 O ARG A 365 -5.798 -10.646 -3.646 1.00 0.00 O ATOM 319 CB ARG A 365 -6.829 -11.495 -0.684 1.00 0.00 C ATOM 320 CG ARG A 365 -6.516 -12.676 0.221 1.00 0.00 C ATOM 321 CD ARG A 365 -6.246 -12.227 1.649 1.00 0.00 C ATOM 322 NE ARG A 365 -5.981 -13.356 2.537 1.00 0.00 N ATOM 323 CZ ARG A 365 -5.720 -13.226 3.833 1.00 0.00 C ATOM 324 NH1 ARG A 365 -5.690 -12.023 4.389 1.00 0.00 N ATOM 325 NH2 ARG A 365 -5.489 -14.301 4.575 1.00 0.00 N ATOM 0 H ARG A 365 -5.697 -9.481 0.351 1.00 0.00 H new ATOM 0 HA ARG A 365 -4.834 -11.576 -1.483 1.00 0.00 H new ATOM 0 HB2 ARG A 365 -7.405 -10.760 -0.122 1.00 0.00 H new ATOM 0 HB3 ARG A 365 -7.460 -11.835 -1.505 1.00 0.00 H new ATOM 0 HG2 ARG A 365 -7.352 -13.376 0.210 1.00 0.00 H new ATOM 0 HG3 ARG A 365 -5.648 -13.211 -0.164 1.00 0.00 H new ATOM 0 HD2 ARG A 365 -5.393 -11.549 1.661 1.00 0.00 H new ATOM 0 HD3 ARG A 365 -7.104 -11.667 2.021 1.00 0.00 H new ATOM 0 HE ARG A 365 -5.997 -14.296 2.140 1.00 0.00 H new ATOM 0 HH11 ARG A 365 -5.868 -11.194 3.821 1.00 0.00 H new ATOM 0 HH12 ARG A 365 -5.489 -11.926 5.384 1.00 0.00 H new ATOM 0 HH21 ARG A 365 -5.512 -15.228 4.150 1.00 0.00 H new ATOM 0 HH22 ARG A 365 -5.289 -14.200 5.570 1.00 0.00 H new ATOM 339 N ASP A 366 -6.403 -8.855 -2.426 1.00 0.00 N ATOM 340 CA ASP A 366 -6.778 -8.054 -3.586 1.00 0.00 C ATOM 341 C ASP A 366 -6.058 -6.710 -3.574 1.00 0.00 C ATOM 342 O ASP A 366 -5.709 -6.189 -2.514 1.00 0.00 O ATOM 343 CB ASP A 366 -8.292 -7.836 -3.613 1.00 0.00 C ATOM 344 CG ASP A 366 -9.050 -9.085 -4.019 1.00 0.00 C ATOM 345 OD1 ASP A 366 -8.402 -10.047 -4.482 1.00 0.00 O ATOM 346 OD2 ASP A 366 -10.290 -9.100 -3.875 1.00 0.00 O ATOM 0 H ASP A 366 -6.528 -8.384 -1.530 1.00 0.00 H new ATOM 0 HA ASP A 366 -6.481 -8.597 -4.483 1.00 0.00 H new ATOM 0 HB2 ASP A 366 -8.628 -7.515 -2.627 1.00 0.00 H new ATOM 0 HB3 ASP A 366 -8.528 -7.030 -4.308 1.00 0.00 H new ATOM 351 N VAL A 367 -5.837 -6.152 -4.760 1.00 0.00 N ATOM 352 CA VAL A 367 -5.159 -4.868 -4.887 1.00 0.00 C ATOM 353 C VAL A 367 -6.009 -3.738 -4.316 1.00 0.00 C ATOM 354 O VAL A 367 -5.486 -2.711 -3.883 1.00 0.00 O ATOM 355 CB VAL A 367 -4.825 -4.552 -6.357 1.00 0.00 C ATOM 356 CG1 VAL A 367 -4.066 -3.237 -6.462 1.00 0.00 C ATOM 357 CG2 VAL A 367 -4.027 -5.688 -6.978 1.00 0.00 C ATOM 0 H VAL A 367 -6.118 -6.570 -5.647 1.00 0.00 H new ATOM 0 HA VAL A 367 -4.231 -4.943 -4.320 1.00 0.00 H new ATOM 0 HB VAL A 367 -5.759 -4.450 -6.909 1.00 0.00 H new ATOM 0 HG11 VAL A 367 -3.839 -3.031 -7.508 1.00 0.00 H new ATOM 0 HG12 VAL A 367 -4.678 -2.431 -6.058 1.00 0.00 H new ATOM 0 HG13 VAL A 367 -3.137 -3.307 -5.896 1.00 0.00 H new ATOM 0 HG21 VAL A 367 -3.800 -5.448 -8.017 1.00 0.00 H new ATOM 0 HG22 VAL A 367 -3.097 -5.824 -6.425 1.00 0.00 H new ATOM 0 HG23 VAL A 367 -4.611 -6.607 -6.938 1.00 0.00 H new ATOM 367 N TYR A 368 -7.323 -3.935 -4.318 1.00 0.00 N ATOM 368 CA TYR A 368 -8.247 -2.932 -3.803 1.00 0.00 C ATOM 369 C TYR A 368 -7.920 -2.584 -2.354 1.00 0.00 C ATOM 370 O TYR A 368 -8.174 -1.468 -1.898 1.00 0.00 O ATOM 371 CB TYR A 368 -9.688 -3.435 -3.905 1.00 0.00 C ATOM 372 CG TYR A 368 -10.722 -2.340 -3.773 1.00 0.00 C ATOM 373 CD1 TYR A 368 -10.739 -1.264 -4.652 1.00 0.00 C ATOM 374 CD2 TYR A 368 -11.681 -2.381 -2.769 1.00 0.00 C ATOM 375 CE1 TYR A 368 -11.682 -0.261 -4.534 1.00 0.00 C ATOM 376 CE2 TYR A 368 -12.629 -1.383 -2.645 1.00 0.00 C ATOM 377 CZ TYR A 368 -12.625 -0.325 -3.529 1.00 0.00 C ATOM 378 OH TYR A 368 -13.566 0.671 -3.408 1.00 0.00 O ATOM 0 H TYR A 368 -7.772 -4.780 -4.671 1.00 0.00 H new ATOM 0 HA TYR A 368 -8.140 -2.032 -4.408 1.00 0.00 H new ATOM 0 HB2 TYR A 368 -9.822 -3.936 -4.864 1.00 0.00 H new ATOM 0 HB3 TYR A 368 -9.860 -4.181 -3.129 1.00 0.00 H new ATOM 0 HD1 TYR A 368 -10.003 -1.211 -5.441 1.00 0.00 H new ATOM 0 HD2 TYR A 368 -11.686 -3.207 -2.073 1.00 0.00 H new ATOM 0 HE1 TYR A 368 -11.681 0.569 -5.225 1.00 0.00 H new ATOM 0 HE2 TYR A 368 -13.369 -1.432 -1.860 1.00 0.00 H new ATOM 0 HH TYR A 368 -14.156 0.474 -2.651 1.00 0.00 H new ATOM 388 N HIS A 369 -7.353 -3.547 -1.634 1.00 0.00 N ATOM 389 CA HIS A 369 -6.989 -3.344 -0.236 1.00 0.00 C ATOM 390 C HIS A 369 -5.653 -2.616 -0.123 1.00 0.00 C ATOM 391 O HIS A 369 -5.392 -1.925 0.862 1.00 0.00 O ATOM 392 CB HIS A 369 -6.917 -4.685 0.494 1.00 0.00 C ATOM 393 CG HIS A 369 -8.189 -5.473 0.428 1.00 0.00 C ATOM 394 ND1 HIS A 369 -9.427 -4.927 0.695 1.00 0.00 N ATOM 395 CD2 HIS A 369 -8.411 -6.772 0.122 1.00 0.00 C ATOM 396 CE1 HIS A 369 -10.355 -5.857 0.557 1.00 0.00 C ATOM 397 NE2 HIS A 369 -9.764 -6.986 0.209 1.00 0.00 N ATOM 0 H HIS A 369 -7.136 -4.476 -1.996 1.00 0.00 H new ATOM 0 HA HIS A 369 -7.759 -2.728 0.229 1.00 0.00 H new ATOM 0 HB2 HIS A 369 -6.109 -5.279 0.067 1.00 0.00 H new ATOM 0 HB3 HIS A 369 -6.663 -4.507 1.539 1.00 0.00 H new ATOM 0 HD2 HIS A 369 -7.663 -7.505 -0.142 1.00 0.00 H new ATOM 0 HE1 HIS A 369 -11.416 -5.718 0.704 1.00 0.00 H new ATOM 0 HE2 HIS A 369 -10.236 -7.873 0.033 1.00 0.00 H new ATOM 405 N LEU A 370 -4.810 -2.777 -1.137 1.00 0.00 N ATOM 406 CA LEU A 370 -3.500 -2.136 -1.152 1.00 0.00 C ATOM 407 C LEU A 370 -3.605 -0.691 -1.628 1.00 0.00 C ATOM 408 O LEU A 370 -2.809 0.161 -1.237 1.00 0.00 O ATOM 409 CB LEU A 370 -2.540 -2.914 -2.054 1.00 0.00 C ATOM 410 CG LEU A 370 -1.174 -2.269 -2.295 1.00 0.00 C ATOM 411 CD1 LEU A 370 -0.396 -2.165 -0.992 1.00 0.00 C ATOM 412 CD2 LEU A 370 -0.385 -3.061 -3.327 1.00 0.00 C ATOM 0 H LEU A 370 -5.010 -3.346 -1.960 1.00 0.00 H new ATOM 0 HA LEU A 370 -3.112 -2.135 -0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 370 -2.382 -3.900 -1.618 1.00 0.00 H new ATOM 0 HB3 LEU A 370 -3.023 -3.066 -3.019 1.00 0.00 H new ATOM 0 HG LEU A 370 -1.332 -1.262 -2.682 1.00 0.00 H new ATOM 0 HD11 LEU A 370 0.573 -1.704 -1.183 1.00 0.00 H new ATOM 0 HD12 LEU A 370 -0.955 -1.555 -0.282 1.00 0.00 H new ATOM 0 HD13 LEU A 370 -0.248 -3.162 -0.576 1.00 0.00 H new ATOM 0 HD21 LEU A 370 0.584 -2.588 -3.486 1.00 0.00 H new ATOM 0 HD22 LEU A 370 -0.237 -4.080 -2.968 1.00 0.00 H new ATOM 0 HD23 LEU A 370 -0.936 -3.084 -4.267 1.00 0.00 H new ATOM 424 N ASN A 371 -4.595 -0.423 -2.474 1.00 0.00 N ATOM 425 CA ASN A 371 -4.806 0.919 -3.003 1.00 0.00 C ATOM 426 C ASN A 371 -4.888 1.942 -1.873 1.00 0.00 C ATOM 427 O ASN A 371 -4.158 2.933 -1.865 1.00 0.00 O ATOM 428 CB ASN A 371 -6.085 0.965 -3.841 1.00 0.00 C ATOM 429 CG ASN A 371 -5.930 0.254 -5.171 1.00 0.00 C ATOM 430 OD1 ASN A 371 -4.818 -0.065 -5.591 1.00 0.00 O ATOM 431 ND2 ASN A 371 -7.049 0.003 -5.842 1.00 0.00 N ATOM 0 H ASN A 371 -5.263 -1.118 -2.807 1.00 0.00 H new ATOM 0 HA ASN A 371 -3.956 1.170 -3.637 1.00 0.00 H new ATOM 0 HB2 ASN A 371 -6.900 0.508 -3.280 1.00 0.00 H new ATOM 0 HB3 ASN A 371 -6.363 2.004 -4.018 1.00 0.00 H new ATOM 0 HD21 ASN A 371 -7.007 -0.472 -6.744 1.00 0.00 H new ATOM 0 HD22 ASN A 371 -7.950 0.286 -5.456 1.00 0.00 H new ATOM 438 N ARG A 372 -5.782 1.694 -0.922 1.00 0.00 N ATOM 439 CA ARG A 372 -5.961 2.593 0.212 1.00 0.00 C ATOM 440 C ARG A 372 -4.741 2.561 1.129 1.00 0.00 C ATOM 441 O ARG A 372 -4.369 3.575 1.721 1.00 0.00 O ATOM 442 CB ARG A 372 -7.215 2.211 1.001 1.00 0.00 C ATOM 443 CG ARG A 372 -7.670 3.283 1.977 1.00 0.00 C ATOM 444 CD ARG A 372 -7.025 3.105 3.342 1.00 0.00 C ATOM 445 NE ARG A 372 -7.878 3.597 4.420 1.00 0.00 N ATOM 446 CZ ARG A 372 -7.486 3.688 5.685 1.00 0.00 C ATOM 447 NH1 ARG A 372 -6.259 3.322 6.030 1.00 0.00 N ATOM 448 NH2 ARG A 372 -8.321 4.146 6.610 1.00 0.00 N ATOM 0 H ARG A 372 -6.394 0.878 -0.914 1.00 0.00 H new ATOM 0 HA ARG A 372 -6.078 3.605 -0.175 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -8.024 2.001 0.302 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -7.022 1.290 1.550 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -7.419 4.267 1.581 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -8.755 3.247 2.079 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -6.808 2.049 3.505 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -6.072 3.634 3.364 1.00 0.00 H new ATOM 0 HE ARG A 372 -8.828 3.887 4.188 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -5.614 2.970 5.323 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -5.960 3.393 7.003 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -9.266 4.429 6.349 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -8.018 4.215 7.581 1.00 0.00 H new ATOM 462 N HIS A 373 -4.122 1.390 1.241 1.00 0.00 N ATOM 463 CA HIS A 373 -2.944 1.226 2.085 1.00 0.00 C ATOM 464 C HIS A 373 -1.785 2.074 1.571 1.00 0.00 C ATOM 465 O HIS A 373 -0.943 2.529 2.346 1.00 0.00 O ATOM 466 CB HIS A 373 -2.530 -0.245 2.138 1.00 0.00 C ATOM 467 CG HIS A 373 -1.233 -0.477 2.852 1.00 0.00 C ATOM 468 ND1 HIS A 373 -1.115 -0.452 4.225 1.00 0.00 N ATOM 469 CD2 HIS A 373 0.005 -0.741 2.374 1.00 0.00 C ATOM 470 CE1 HIS A 373 0.140 -0.689 4.561 1.00 0.00 C ATOM 471 NE2 HIS A 373 0.841 -0.869 3.456 1.00 0.00 N ATOM 0 H HIS A 373 -4.416 0.541 0.758 1.00 0.00 H new ATOM 0 HA HIS A 373 -3.198 1.561 3.091 1.00 0.00 H new ATOM 0 HB2 HIS A 373 -3.315 -0.817 2.632 1.00 0.00 H new ATOM 0 HB3 HIS A 373 -2.449 -0.628 1.121 1.00 0.00 H new ATOM 0 HD2 HIS A 373 0.284 -0.834 1.335 1.00 0.00 H new ATOM 0 HE1 HIS A 373 0.527 -0.729 5.568 1.00 0.00 H new ATOM 0 HE2 HIS A 373 1.840 -1.070 3.413 1.00 0.00 H new ATOM 479 N LYS A 374 -1.747 2.283 0.259 1.00 0.00 N ATOM 480 CA LYS A 374 -0.692 3.077 -0.359 1.00 0.00 C ATOM 481 C LYS A 374 -0.818 4.547 0.030 1.00 0.00 C ATOM 482 O LYS A 374 0.184 5.231 0.242 1.00 0.00 O ATOM 483 CB LYS A 374 -0.745 2.935 -1.882 1.00 0.00 C ATOM 484 CG LYS A 374 -0.358 1.553 -2.378 1.00 0.00 C ATOM 485 CD LYS A 374 -1.060 1.212 -3.682 1.00 0.00 C ATOM 486 CE LYS A 374 -0.229 0.260 -4.530 1.00 0.00 C ATOM 487 NZ LYS A 374 -1.082 -0.596 -5.400 1.00 0.00 N ATOM 0 H LYS A 374 -2.435 1.913 -0.397 1.00 0.00 H new ATOM 0 HA LYS A 374 0.267 2.705 0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 374 -1.754 3.166 -2.225 1.00 0.00 H new ATOM 0 HB3 LYS A 374 -0.079 3.672 -2.331 1.00 0.00 H new ATOM 0 HG2 LYS A 374 0.721 1.506 -2.522 1.00 0.00 H new ATOM 0 HG3 LYS A 374 -0.612 0.810 -1.622 1.00 0.00 H new ATOM 0 HD2 LYS A 374 -2.028 0.759 -3.468 1.00 0.00 H new ATOM 0 HD3 LYS A 374 -1.253 2.127 -4.243 1.00 0.00 H new ATOM 0 HE2 LYS A 374 0.461 0.833 -5.149 1.00 0.00 H new ATOM 0 HE3 LYS A 374 0.376 -0.372 -3.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 374 -0.480 -1.242 -5.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 374 -1.735 -1.149 -4.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 374 -1.628 0.005 -6.050 1.00 0.00 H new ATOM 501 N LEU A 375 -2.053 5.025 0.123 1.00 0.00 N ATOM 502 CA LEU A 375 -2.310 6.414 0.489 1.00 0.00 C ATOM 503 C LEU A 375 -1.674 6.750 1.834 1.00 0.00 C ATOM 504 O LEU A 375 -1.085 7.817 2.004 1.00 0.00 O ATOM 505 CB LEU A 375 -3.816 6.677 0.544 1.00 0.00 C ATOM 506 CG LEU A 375 -4.591 6.415 -0.748 1.00 0.00 C ATOM 507 CD1 LEU A 375 -6.089 6.440 -0.486 1.00 0.00 C ATOM 508 CD2 LEU A 375 -4.217 7.437 -1.811 1.00 0.00 C ATOM 0 H LEU A 375 -2.893 4.472 -0.050 1.00 0.00 H new ATOM 0 HA LEU A 375 -1.863 7.053 -0.273 1.00 0.00 H new ATOM 0 HB2 LEU A 375 -4.244 6.058 1.333 1.00 0.00 H new ATOM 0 HB3 LEU A 375 -3.973 7.716 0.834 1.00 0.00 H new ATOM 0 HG LEU A 375 -4.323 5.424 -1.115 1.00 0.00 H new ATOM 0 HD11 LEU A 375 -6.624 6.252 -1.417 1.00 0.00 H new ATOM 0 HD12 LEU A 375 -6.344 5.670 0.242 1.00 0.00 H new ATOM 0 HD13 LEU A 375 -6.374 7.417 -0.095 1.00 0.00 H new ATOM 0 HD21 LEU A 375 -4.778 7.235 -2.723 1.00 0.00 H new ATOM 0 HD22 LEU A 375 -4.455 8.438 -1.453 1.00 0.00 H new ATOM 0 HD23 LEU A 375 -3.149 7.371 -2.020 1.00 0.00 H new ATOM 520 N SER A 376 -1.796 5.830 2.786 1.00 0.00 N ATOM 521 CA SER A 376 -1.233 6.029 4.117 1.00 0.00 C ATOM 522 C SER A 376 0.270 6.279 4.040 1.00 0.00 C ATOM 523 O SER A 376 0.799 7.162 4.715 1.00 0.00 O ATOM 524 CB SER A 376 -1.516 4.812 5.000 1.00 0.00 C ATOM 525 OG SER A 376 -1.468 5.157 6.374 1.00 0.00 O ATOM 0 H SER A 376 -2.279 4.940 2.661 1.00 0.00 H new ATOM 0 HA SER A 376 -1.706 6.906 4.558 1.00 0.00 H new ATOM 0 HB2 SER A 376 -2.497 4.404 4.758 1.00 0.00 H new ATOM 0 HB3 SER A 376 -0.785 4.030 4.792 1.00 0.00 H new ATOM 0 HG SER A 376 -1.654 4.363 6.917 1.00 0.00 H new ATOM 531 N HIS A 377 0.952 5.493 3.213 1.00 0.00 N ATOM 532 CA HIS A 377 2.395 5.628 3.046 1.00 0.00 C ATOM 533 C HIS A 377 2.765 7.055 2.653 1.00 0.00 C ATOM 534 O HIS A 377 2.127 7.657 1.790 1.00 0.00 O ATOM 535 CB HIS A 377 2.901 4.648 1.988 1.00 0.00 C ATOM 536 CG HIS A 377 3.095 3.255 2.505 1.00 0.00 C ATOM 537 ND1 HIS A 377 3.539 2.981 3.781 1.00 0.00 N ATOM 538 CD2 HIS A 377 2.900 2.055 1.910 1.00 0.00 C ATOM 539 CE1 HIS A 377 3.611 1.673 3.949 1.00 0.00 C ATOM 540 NE2 HIS A 377 3.228 1.088 2.828 1.00 0.00 N ATOM 0 H HIS A 377 0.529 4.756 2.648 1.00 0.00 H new ATOM 0 HA HIS A 377 2.869 5.398 4.000 1.00 0.00 H new ATOM 0 HB2 HIS A 377 2.194 4.624 1.159 1.00 0.00 H new ATOM 0 HB3 HIS A 377 3.847 5.014 1.589 1.00 0.00 H new ATOM 0 HD2 HIS A 377 2.551 1.889 0.901 1.00 0.00 H new ATOM 0 HE1 HIS A 377 3.929 1.168 4.849 1.00 0.00 H new ATOM 0 HE2 HIS A 377 3.183 0.081 2.670 1.00 0.00 H new