USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 118 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 377 CYS SG : rot -137:sc= 0.147 USER MOD Set 1.2: A 380 CYS SG : rot 138:sc= 0.762 USER MOD Set 1.3: A 388 CYS SG : rot 77:sc= 0.903 USER MOD Set 1.4: A 391 HIS : no HE2:sc= -1.29 K(o=0.52,f=-1.6!) USER MOD Single : A 378 THR OG1 : rot 180:sc= 0.00327 USER MOD Single : A 384 TYR OH : rot 180:sc= 0 USER MOD Single : A 386 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 166 N ILE A 375 -5.537 -4.106 0.945 1.00 2.90 N ATOM 167 CA ILE A 375 -4.837 -3.335 -0.064 1.00 2.78 C ATOM 168 C ILE A 375 -3.343 -3.612 0.004 1.00 2.33 C ATOM 169 O ILE A 375 -2.646 -3.165 0.917 1.00 1.93 O ATOM 170 CB ILE A 375 -5.114 -1.822 0.074 1.00 2.85 C ATOM 171 CG1 ILE A 375 -6.626 -1.569 0.000 1.00 3.47 C ATOM 172 CG2 ILE A 375 -4.383 -1.043 -1.014 1.00 2.84 C ATOM 173 CD1 ILE A 375 -7.011 -0.106 0.049 1.00 3.98 C ATOM 0 HA ILE A 375 -5.213 -3.647 -1.038 1.00 2.78 H new ATOM 0 HB ILE A 375 -4.744 -1.477 1.039 1.00 2.85 H new ATOM 0 HG12 ILE A 375 -7.012 -2.004 -0.922 1.00 3.47 H new ATOM 0 HG13 ILE A 375 -7.111 -2.089 0.826 1.00 3.47 H new ATOM 0 HG21 ILE A 375 -4.590 0.021 -0.901 1.00 2.84 H new ATOM 0 HG22 ILE A 375 -3.310 -1.215 -0.927 1.00 2.84 H new ATOM 0 HG23 ILE A 375 -4.726 -1.377 -1.993 1.00 2.84 H new ATOM 0 HD11 ILE A 375 -8.096 -0.013 -0.008 1.00 3.98 H new ATOM 0 HD12 ILE A 375 -6.658 0.332 0.983 1.00 3.98 H new ATOM 0 HD13 ILE A 375 -6.557 0.418 -0.792 1.00 3.98 H new ATOM 185 N TRP A 376 -2.868 -4.377 -0.964 1.00 2.60 N ATOM 186 CA TRP A 376 -1.487 -4.820 -0.986 1.00 2.50 C ATOM 187 C TRP A 376 -0.609 -3.833 -1.743 1.00 2.39 C ATOM 188 O TRP A 376 -0.787 -3.629 -2.945 1.00 2.84 O ATOM 189 CB TRP A 376 -1.400 -6.203 -1.639 1.00 3.11 C ATOM 190 CG TRP A 376 -0.034 -6.816 -1.581 1.00 3.27 C ATOM 191 CD1 TRP A 376 1.006 -6.601 -2.443 1.00 3.53 C ATOM 192 CD2 TRP A 376 0.437 -7.759 -0.613 1.00 3.38 C ATOM 193 NE1 TRP A 376 2.094 -7.339 -2.060 1.00 3.79 N ATOM 194 CE2 TRP A 376 1.772 -8.061 -0.942 1.00 3.72 C ATOM 195 CE3 TRP A 376 -0.137 -8.375 0.504 1.00 3.35 C ATOM 196 CZ2 TRP A 376 2.542 -8.949 -0.200 1.00 4.05 C ATOM 197 CZ3 TRP A 376 0.631 -9.258 1.238 1.00 3.67 C ATOM 198 CH2 TRP A 376 1.957 -9.534 0.886 1.00 4.01 C ATOM 0 H TRP A 376 -3.426 -4.706 -1.752 1.00 2.60 H new ATOM 0 HA TRP A 376 -1.127 -4.878 0.041 1.00 2.50 H new ATOM 0 HB2 TRP A 376 -2.108 -6.871 -1.149 1.00 3.11 H new ATOM 0 HB3 TRP A 376 -1.707 -6.122 -2.682 1.00 3.11 H new ATOM 0 HD1 TRP A 376 0.974 -5.945 -3.300 1.00 3.53 H new ATOM 0 HE1 TRP A 376 2.998 -7.349 -2.531 1.00 3.79 H new ATOM 0 HE3 TRP A 376 -1.158 -8.165 0.786 1.00 3.35 H new ATOM 0 HZ2 TRP A 376 3.564 -9.168 -0.472 1.00 4.05 H new ATOM 0 HZ3 TRP A 376 0.200 -9.745 2.100 1.00 3.67 H new ATOM 0 HH2 TRP A 376 2.530 -10.225 1.487 1.00 4.01 H new ATOM 209 N CYS A 377 0.333 -3.217 -1.045 1.00 1.89 N ATOM 210 CA CYS A 377 1.326 -2.400 -1.710 1.00 1.87 C ATOM 211 C CYS A 377 2.471 -3.283 -2.179 1.00 2.35 C ATOM 212 O CYS A 377 3.341 -3.663 -1.392 1.00 2.34 O ATOM 213 CB CYS A 377 1.866 -1.291 -0.803 1.00 1.27 C ATOM 214 SG CYS A 377 3.092 -0.257 -1.636 1.00 1.50 S ATOM 0 H CYS A 377 0.428 -3.268 -0.031 1.00 1.89 H new ATOM 0 HA CYS A 377 0.845 -1.918 -2.561 1.00 1.87 H new ATOM 0 HB2 CYS A 377 1.039 -0.667 -0.464 1.00 1.27 H new ATOM 0 HB3 CYS A 377 2.314 -1.737 0.085 1.00 1.27 H new ATOM 0 HG CYS A 377 4.084 -0.025 -0.829 1.00 1.50 H new ATOM 219 N THR A 378 2.463 -3.610 -3.460 1.00 2.94 N ATOM 220 CA THR A 378 3.465 -4.487 -4.032 1.00 3.52 C ATOM 221 C THR A 378 4.859 -3.866 -3.924 1.00 3.48 C ATOM 222 O THR A 378 5.854 -4.575 -3.782 1.00 3.86 O ATOM 223 CB THR A 378 3.129 -4.795 -5.503 1.00 4.16 C ATOM 224 OG1 THR A 378 1.713 -5.001 -5.632 1.00 4.33 O ATOM 225 CG2 THR A 378 3.857 -6.044 -5.971 1.00 4.41 C ATOM 0 H THR A 378 1.767 -3.277 -4.127 1.00 2.94 H new ATOM 0 HA THR A 378 3.463 -5.420 -3.468 1.00 3.52 H new ATOM 0 HB THR A 378 3.447 -3.952 -6.117 1.00 4.16 H new ATOM 0 HG1 THR A 378 1.495 -5.196 -6.567 1.00 4.33 H new ATOM 0 HG21 THR A 378 3.605 -6.243 -7.013 1.00 4.41 H new ATOM 0 HG22 THR A 378 4.933 -5.894 -5.880 1.00 4.41 H new ATOM 0 HG23 THR A 378 3.556 -6.892 -5.356 1.00 4.41 H new ATOM 233 N LEU A 379 4.917 -2.536 -3.960 1.00 3.11 N ATOM 234 CA LEU A 379 6.177 -1.815 -3.822 1.00 3.12 C ATOM 235 C LEU A 379 6.782 -2.012 -2.433 1.00 2.90 C ATOM 236 O LEU A 379 8.002 -2.024 -2.271 1.00 3.23 O ATOM 237 CB LEU A 379 5.989 -0.318 -4.095 1.00 2.85 C ATOM 238 CG LEU A 379 5.733 0.051 -5.558 1.00 3.33 C ATOM 239 CD1 LEU A 379 4.374 -0.441 -6.008 1.00 3.73 C ATOM 240 CD2 LEU A 379 5.858 1.551 -5.766 1.00 3.32 C ATOM 0 H LEU A 379 4.102 -1.936 -4.084 1.00 3.11 H new ATOM 0 HA LEU A 379 6.864 -2.225 -4.562 1.00 3.12 H new ATOM 0 HB2 LEU A 379 5.154 0.042 -3.495 1.00 2.85 H new ATOM 0 HB3 LEU A 379 6.878 0.212 -3.754 1.00 2.85 H new ATOM 0 HG LEU A 379 6.491 -0.441 -6.168 1.00 3.33 H new ATOM 0 HD11 LEU A 379 4.215 -0.167 -7.051 1.00 3.73 H new ATOM 0 HD12 LEU A 379 4.328 -1.525 -5.907 1.00 3.73 H new ATOM 0 HD13 LEU A 379 3.599 0.014 -5.391 1.00 3.73 H new ATOM 0 HD21 LEU A 379 5.672 1.790 -6.813 1.00 3.32 H new ATOM 0 HD22 LEU A 379 5.129 2.067 -5.141 1.00 3.32 H new ATOM 0 HD23 LEU A 379 6.863 1.874 -5.493 1.00 3.32 H new ATOM 252 N CYS A 380 5.923 -2.168 -1.431 1.00 2.49 N ATOM 253 CA CYS A 380 6.376 -2.380 -0.060 1.00 2.51 C ATOM 254 C CYS A 380 6.475 -3.869 0.262 1.00 2.94 C ATOM 255 O CYS A 380 6.960 -4.246 1.330 1.00 3.19 O ATOM 256 CB CYS A 380 5.436 -1.689 0.933 1.00 1.96 C ATOM 257 SG CYS A 380 5.681 0.097 1.071 1.00 1.82 S ATOM 0 H CYS A 380 4.909 -2.152 -1.542 1.00 2.49 H new ATOM 0 HA CYS A 380 7.370 -1.942 0.033 1.00 2.51 H new ATOM 0 HB2 CYS A 380 4.406 -1.880 0.633 1.00 1.96 H new ATOM 0 HB3 CYS A 380 5.571 -2.139 1.916 1.00 1.96 H new ATOM 0 HG CYS A 380 4.526 0.692 1.111 1.00 1.82 H new ATOM 262 N ASP A 381 5.989 -4.703 -0.661 1.00 3.16 N ATOM 263 CA ASP A 381 6.024 -6.165 -0.513 1.00 3.64 C ATOM 264 C ASP A 381 5.190 -6.612 0.690 1.00 3.40 C ATOM 265 O ASP A 381 5.260 -7.756 1.129 1.00 3.81 O ATOM 266 CB ASP A 381 7.476 -6.656 -0.395 1.00 4.29 C ATOM 267 CG ASP A 381 7.615 -8.162 -0.520 1.00 4.85 C ATOM 268 OD1 ASP A 381 7.447 -8.691 -1.640 1.00 5.79 O ATOM 269 OD2 ASP A 381 7.863 -8.829 0.509 1.00 4.47 O ATOM 0 H ASP A 381 5.560 -4.387 -1.531 1.00 3.16 H new ATOM 0 HA ASP A 381 5.585 -6.613 -1.404 1.00 3.64 H new ATOM 0 HB2 ASP A 381 8.077 -6.178 -1.168 1.00 4.29 H new ATOM 0 HB3 ASP A 381 7.882 -6.340 0.566 1.00 4.29 H new ATOM 274 N ARG A 382 4.387 -5.693 1.205 1.00 2.80 N ATOM 275 CA ARG A 382 3.484 -5.975 2.306 1.00 2.63 C ATOM 276 C ARG A 382 2.266 -5.071 2.177 1.00 2.07 C ATOM 277 O ARG A 382 2.327 -4.031 1.517 1.00 1.71 O ATOM 278 CB ARG A 382 4.179 -5.771 3.661 1.00 2.81 C ATOM 279 CG ARG A 382 4.475 -4.321 4.009 1.00 2.50 C ATOM 280 CD ARG A 382 5.271 -4.208 5.302 1.00 2.97 C ATOM 281 NE ARG A 382 6.574 -4.870 5.207 1.00 3.24 N ATOM 282 CZ ARG A 382 7.447 -4.957 6.213 1.00 3.71 C ATOM 283 NH1 ARG A 382 7.163 -4.426 7.394 1.00 3.88 N ATOM 284 NH2 ARG A 382 8.605 -5.577 6.032 1.00 4.27 N ATOM 0 H ARG A 382 4.345 -4.731 0.870 1.00 2.80 H new ATOM 0 HA ARG A 382 3.173 -7.019 2.262 1.00 2.63 H new ATOM 0 HB2 ARG A 382 3.552 -6.198 4.444 1.00 2.81 H new ATOM 0 HB3 ARG A 382 5.115 -6.329 3.662 1.00 2.81 H new ATOM 0 HG2 ARG A 382 5.033 -3.857 3.196 1.00 2.50 H new ATOM 0 HG3 ARG A 382 3.539 -3.771 4.108 1.00 2.50 H new ATOM 0 HD2 ARG A 382 5.417 -3.156 5.547 1.00 2.97 H new ATOM 0 HD3 ARG A 382 4.700 -4.649 6.119 1.00 2.97 H new ATOM 0 HE ARG A 382 6.831 -5.292 4.315 1.00 3.24 H new ATOM 0 HH11 ARG A 382 6.274 -3.948 7.538 1.00 3.88 H new ATOM 0 HH12 ARG A 382 7.834 -4.496 8.159 1.00 3.88 H new ATOM 0 HH21 ARG A 382 8.828 -5.987 5.125 1.00 4.27 H new ATOM 0 HH22 ARG A 382 9.273 -5.644 6.800 1.00 4.27 H new ATOM 298 N ALA A 383 1.166 -5.465 2.790 1.00 2.12 N ATOM 299 CA ALA A 383 -0.096 -4.775 2.583 1.00 1.86 C ATOM 300 C ALA A 383 -0.472 -3.893 3.759 1.00 1.87 C ATOM 301 O ALA A 383 0.121 -3.975 4.836 1.00 2.20 O ATOM 302 CB ALA A 383 -1.193 -5.784 2.328 1.00 2.24 C ATOM 0 H ALA A 383 1.119 -6.255 3.433 1.00 2.12 H new ATOM 0 HA ALA A 383 0.025 -4.126 1.716 1.00 1.86 H new ATOM 0 HB1 ALA A 383 -2.138 -5.263 2.173 1.00 2.24 H new ATOM 0 HB2 ALA A 383 -0.951 -6.368 1.440 1.00 2.24 H new ATOM 0 HB3 ALA A 383 -1.282 -6.449 3.187 1.00 2.24 H new ATOM 308 N TYR A 384 -1.475 -3.060 3.535 1.00 1.86 N ATOM 309 CA TYR A 384 -2.006 -2.177 4.557 1.00 2.28 C ATOM 310 C TYR A 384 -3.521 -2.339 4.620 1.00 2.69 C ATOM 311 O TYR A 384 -4.125 -2.817 3.658 1.00 2.63 O ATOM 312 CB TYR A 384 -1.665 -0.714 4.247 1.00 2.27 C ATOM 313 CG TYR A 384 -0.206 -0.353 4.412 1.00 2.04 C ATOM 314 CD1 TYR A 384 0.720 -0.625 3.412 1.00 2.15 C ATOM 315 CD2 TYR A 384 0.238 0.276 5.565 1.00 2.37 C ATOM 316 CE1 TYR A 384 2.050 -0.283 3.562 1.00 2.34 C ATOM 317 CE2 TYR A 384 1.564 0.625 5.721 1.00 2.31 C ATOM 318 CZ TYR A 384 2.466 0.341 4.719 1.00 2.17 C ATOM 319 OH TYR A 384 3.788 0.694 4.873 1.00 2.46 O ATOM 0 H TYR A 384 -1.945 -2.978 2.634 1.00 1.86 H new ATOM 0 HA TYR A 384 -1.557 -2.442 5.514 1.00 2.28 H new ATOM 0 HB2 TYR A 384 -1.965 -0.495 3.222 1.00 2.27 H new ATOM 0 HB3 TYR A 384 -2.259 -0.072 4.897 1.00 2.27 H new ATOM 0 HD1 TYR A 384 0.395 -1.111 2.504 1.00 2.15 H new ATOM 0 HD2 TYR A 384 -0.466 0.497 6.354 1.00 2.37 H new ATOM 0 HE1 TYR A 384 2.759 -0.503 2.778 1.00 2.34 H new ATOM 0 HE2 TYR A 384 1.893 1.118 6.624 1.00 2.31 H new ATOM 0 HH TYR A 384 3.912 1.125 5.744 1.00 2.46 H new ATOM 329 N PRO A 385 -4.157 -1.975 5.743 1.00 3.25 N ATOM 330 CA PRO A 385 -5.620 -1.962 5.837 1.00 3.72 C ATOM 331 C PRO A 385 -6.237 -1.062 4.768 1.00 3.86 C ATOM 332 O PRO A 385 -7.271 -1.388 4.179 1.00 4.19 O ATOM 333 CB PRO A 385 -5.885 -1.407 7.239 1.00 4.33 C ATOM 334 CG PRO A 385 -4.641 -1.708 8.000 1.00 4.36 C ATOM 335 CD PRO A 385 -3.520 -1.579 7.011 1.00 3.62 C ATOM 0 HA PRO A 385 -6.060 -2.947 5.678 1.00 3.72 H new ATOM 0 HB2 PRO A 385 -6.084 -0.336 7.211 1.00 4.33 H new ATOM 0 HB3 PRO A 385 -6.754 -1.880 7.696 1.00 4.33 H new ATOM 0 HG2 PRO A 385 -4.512 -1.014 8.831 1.00 4.36 H new ATOM 0 HG3 PRO A 385 -4.675 -2.711 8.425 1.00 4.36 H new ATOM 0 HD2 PRO A 385 -3.133 -0.561 6.969 1.00 3.62 H new ATOM 0 HD3 PRO A 385 -2.682 -2.228 7.263 1.00 3.62 H new ATOM 343 N SER A 386 -5.578 0.062 4.515 1.00 3.73 N ATOM 344 CA SER A 386 -5.993 0.986 3.476 1.00 3.96 C ATOM 345 C SER A 386 -4.853 1.186 2.476 1.00 3.45 C ATOM 346 O SER A 386 -3.890 0.422 2.480 1.00 2.87 O ATOM 347 CB SER A 386 -6.405 2.320 4.101 1.00 4.60 C ATOM 348 OG SER A 386 -7.363 2.119 5.130 1.00 5.22 O ATOM 0 H SER A 386 -4.744 0.355 5.024 1.00 3.73 H new ATOM 0 HA SER A 386 -6.851 0.574 2.946 1.00 3.96 H new ATOM 0 HB2 SER A 386 -5.528 2.823 4.508 1.00 4.60 H new ATOM 0 HB3 SER A 386 -6.820 2.974 3.334 1.00 4.60 H new ATOM 0 HG SER A 386 -7.612 2.984 5.518 1.00 5.22 H new ATOM 354 N ASP A 387 -4.963 2.196 1.621 1.00 3.74 N ATOM 355 CA ASP A 387 -3.912 2.492 0.650 1.00 3.41 C ATOM 356 C ASP A 387 -2.609 2.850 1.363 1.00 3.00 C ATOM 357 O ASP A 387 -2.622 3.415 2.459 1.00 3.29 O ATOM 358 CB ASP A 387 -4.327 3.645 -0.272 1.00 3.99 C ATOM 359 CG ASP A 387 -5.393 3.252 -1.277 1.00 4.53 C ATOM 360 OD1 ASP A 387 -6.595 3.357 -0.950 1.00 4.59 O ATOM 361 OD2 ASP A 387 -5.036 2.844 -2.404 1.00 5.09 O ATOM 0 H ASP A 387 -5.766 2.823 1.579 1.00 3.74 H new ATOM 0 HA ASP A 387 -3.756 1.598 0.046 1.00 3.41 H new ATOM 0 HB2 ASP A 387 -4.696 4.472 0.335 1.00 3.99 H new ATOM 0 HB3 ASP A 387 -3.449 4.008 -0.806 1.00 3.99 H new ATOM 366 N CYS A 388 -1.491 2.507 0.739 1.00 2.47 N ATOM 367 CA CYS A 388 -0.183 2.787 1.307 1.00 2.15 C ATOM 368 C CYS A 388 0.039 4.297 1.364 1.00 2.66 C ATOM 369 O CYS A 388 -0.111 4.979 0.355 1.00 2.92 O ATOM 370 CB CYS A 388 0.910 2.110 0.475 1.00 1.60 C ATOM 371 SG CYS A 388 2.555 2.174 1.221 1.00 1.51 S ATOM 0 H CYS A 388 -1.465 2.033 -0.164 1.00 2.47 H new ATOM 0 HA CYS A 388 -0.137 2.387 2.320 1.00 2.15 H new ATOM 0 HB2 CYS A 388 0.636 1.067 0.315 1.00 1.60 H new ATOM 0 HB3 CYS A 388 0.950 2.583 -0.506 1.00 1.60 H new ATOM 0 HG CYS A 388 2.630 1.301 2.182 1.00 1.51 H new ATOM 376 N PRO A 389 0.425 4.825 2.538 1.00 2.96 N ATOM 377 CA PRO A 389 0.486 6.278 2.791 1.00 3.57 C ATOM 378 C PRO A 389 1.469 7.028 1.891 1.00 3.52 C ATOM 379 O PRO A 389 1.491 8.260 1.881 1.00 4.04 O ATOM 380 CB PRO A 389 0.939 6.367 4.254 1.00 3.90 C ATOM 381 CG PRO A 389 1.591 5.059 4.536 1.00 3.60 C ATOM 382 CD PRO A 389 0.840 4.051 3.721 1.00 2.92 C ATOM 0 HA PRO A 389 -0.476 6.746 2.583 1.00 3.57 H new ATOM 0 HB2 PRO A 389 1.633 7.194 4.403 1.00 3.90 H new ATOM 0 HB3 PRO A 389 0.093 6.538 4.919 1.00 3.90 H new ATOM 0 HG2 PRO A 389 2.645 5.079 4.260 1.00 3.60 H new ATOM 0 HG3 PRO A 389 1.544 4.818 5.598 1.00 3.60 H new ATOM 0 HD2 PRO A 389 1.468 3.203 3.449 1.00 2.92 H new ATOM 0 HD3 PRO A 389 -0.017 3.651 4.263 1.00 2.92 H new ATOM 390 N GLU A 390 2.286 6.298 1.145 1.00 3.00 N ATOM 391 CA GLU A 390 3.259 6.921 0.264 1.00 3.02 C ATOM 392 C GLU A 390 3.134 6.419 -1.175 1.00 2.79 C ATOM 393 O GLU A 390 3.640 7.051 -2.103 1.00 3.12 O ATOM 394 CB GLU A 390 4.668 6.655 0.785 1.00 2.87 C ATOM 395 CG GLU A 390 4.994 5.181 0.938 1.00 3.42 C ATOM 396 CD GLU A 390 6.400 4.953 1.442 1.00 3.53 C ATOM 397 OE1 GLU A 390 7.351 5.443 0.801 1.00 3.63 O ATOM 398 OE2 GLU A 390 6.561 4.278 2.477 1.00 3.98 O ATOM 0 H GLU A 390 2.294 5.278 1.133 1.00 3.00 H new ATOM 0 HA GLU A 390 3.061 7.993 0.256 1.00 3.02 H new ATOM 0 HB2 GLU A 390 5.389 7.109 0.105 1.00 2.87 H new ATOM 0 HB3 GLU A 390 4.788 7.147 1.750 1.00 2.87 H new ATOM 0 HG2 GLU A 390 4.285 4.724 1.628 1.00 3.42 H new ATOM 0 HG3 GLU A 390 4.870 4.682 -0.023 1.00 3.42 H new ATOM 405 N HIS A 391 2.457 5.292 -1.366 1.00 2.46 N ATOM 406 CA HIS A 391 2.406 4.660 -2.682 1.00 2.55 C ATOM 407 C HIS A 391 0.987 4.596 -3.231 1.00 2.98 C ATOM 408 O HIS A 391 0.791 4.481 -4.441 1.00 3.51 O ATOM 409 CB HIS A 391 3.011 3.253 -2.632 1.00 2.20 C ATOM 410 CG HIS A 391 4.483 3.249 -2.352 1.00 2.05 C ATOM 411 ND1 HIS A 391 5.004 2.630 -1.238 1.00 1.77 N ATOM 412 CD2 HIS A 391 5.494 3.801 -3.067 1.00 2.40 C ATOM 413 CE1 HIS A 391 6.310 2.824 -1.301 1.00 2.10 C ATOM 414 NE2 HIS A 391 6.652 3.526 -2.392 1.00 2.43 N ATOM 0 H HIS A 391 1.941 4.801 -0.636 1.00 2.46 H new ATOM 0 HA HIS A 391 2.997 5.281 -3.356 1.00 2.55 H new ATOM 0 HB2 HIS A 391 2.501 2.673 -1.863 1.00 2.20 H new ATOM 0 HB3 HIS A 391 2.828 2.753 -3.583 1.00 2.20 H new ATOM 0 HD1 HIS A 391 4.490 2.127 -0.515 1.00 1.77 H new ATOM 0 HD2 HIS A 391 5.403 4.352 -3.991 1.00 2.40 H new ATOM 0 HE1 HIS A 391 7.014 2.463 -0.566 1.00 2.10 H new