USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=6 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= -0.0423 USER MOD Set 1.2: A 380 CYS SG : rot 133:sc= 1.67 USER MOD Set 1.3: A 384 TYR OH : rot 6:sc= 2.15 USER MOD Set 1.4: A 388 CYS SG : rot -156:sc= 0.804 USER MOD Set 1.5: A 391 HIS : no HD1:sc= 0.284 K(o=4.9,f=3.3) USER MOD Single : A 378 THR OG1 : rot 180:sc= -0.0732 USER MOD Single : A 386 SER OG : rot 180:sc= 0.368 USER MOD ----------------------------------------------------------------- ATOM 166 N ILE A 375 -5.223 -3.987 1.080 1.00 2.90 N ATOM 167 CA ILE A 375 -4.577 -3.364 -0.064 1.00 2.78 C ATOM 168 C ILE A 375 -3.082 -3.653 -0.050 1.00 2.33 C ATOM 169 O ILE A 375 -2.326 -3.081 0.738 1.00 1.93 O ATOM 170 CB ILE A 375 -4.836 -1.845 -0.111 1.00 2.85 C ATOM 171 CG1 ILE A 375 -6.345 -1.588 -0.198 1.00 3.47 C ATOM 172 CG2 ILE A 375 -4.112 -1.213 -1.292 1.00 2.84 C ATOM 173 CD1 ILE A 375 -6.723 -0.132 -0.343 1.00 3.98 C ATOM 0 HA ILE A 375 -5.012 -3.796 -0.965 1.00 2.78 H new ATOM 0 HB ILE A 375 -4.449 -1.388 0.800 1.00 2.85 H new ATOM 0 HG12 ILE A 375 -6.747 -2.141 -1.047 1.00 3.47 H new ATOM 0 HG13 ILE A 375 -6.821 -1.987 0.697 1.00 3.47 H new ATOM 0 HG21 ILE A 375 -4.308 -0.141 -1.307 1.00 2.84 H new ATOM 0 HG22 ILE A 375 -3.040 -1.385 -1.196 1.00 2.84 H new ATOM 0 HG23 ILE A 375 -4.469 -1.660 -2.220 1.00 2.84 H new ATOM 0 HD11 ILE A 375 -7.808 -0.041 -0.397 1.00 3.98 H new ATOM 0 HD12 ILE A 375 -6.355 0.427 0.517 1.00 3.98 H new ATOM 0 HD13 ILE A 375 -6.279 0.270 -1.254 1.00 3.98 H new ATOM 185 N TRP A 376 -2.673 -4.573 -0.911 1.00 2.60 N ATOM 186 CA TRP A 376 -1.290 -5.005 -0.972 1.00 2.50 C ATOM 187 C TRP A 376 -0.456 -4.049 -1.811 1.00 2.39 C ATOM 188 O TRP A 376 -0.651 -3.938 -3.022 1.00 2.84 O ATOM 189 CB TRP A 376 -1.211 -6.419 -1.553 1.00 3.11 C ATOM 190 CG TRP A 376 0.157 -7.030 -1.482 1.00 3.27 C ATOM 191 CD1 TRP A 376 1.202 -6.818 -2.338 1.00 3.53 C ATOM 192 CD2 TRP A 376 0.625 -7.963 -0.502 1.00 3.38 C ATOM 193 NE1 TRP A 376 2.291 -7.552 -1.942 1.00 3.79 N ATOM 194 CE2 TRP A 376 1.960 -8.266 -0.821 1.00 3.72 C ATOM 195 CE3 TRP A 376 0.043 -8.572 0.614 1.00 3.35 C ATOM 196 CZ2 TRP A 376 2.725 -9.148 -0.063 1.00 4.05 C ATOM 197 CZ3 TRP A 376 0.803 -9.448 1.363 1.00 3.67 C ATOM 198 CH2 TRP A 376 2.131 -9.728 1.024 1.00 4.01 C ATOM 0 H TRP A 376 -3.287 -5.036 -1.581 1.00 2.60 H new ATOM 0 HA TRP A 376 -0.887 -5.008 0.041 1.00 2.50 H new ATOM 0 HB2 TRP A 376 -1.913 -7.060 -1.019 1.00 3.11 H new ATOM 0 HB3 TRP A 376 -1.532 -6.392 -2.594 1.00 3.11 H new ATOM 0 HD1 TRP A 376 1.174 -6.168 -3.200 1.00 3.53 H new ATOM 0 HE1 TRP A 376 3.199 -7.564 -2.406 1.00 3.79 H new ATOM 0 HE3 TRP A 376 -0.981 -8.361 0.885 1.00 3.35 H new ATOM 0 HZ2 TRP A 376 3.750 -9.366 -0.324 1.00 4.05 H new ATOM 0 HZ3 TRP A 376 0.364 -9.926 2.226 1.00 3.67 H new ATOM 0 HH2 TRP A 376 2.699 -10.416 1.633 1.00 4.01 H new ATOM 209 N CYS A 377 0.464 -3.349 -1.166 1.00 1.89 N ATOM 210 CA CYS A 377 1.391 -2.499 -1.883 1.00 1.87 C ATOM 211 C CYS A 377 2.576 -3.326 -2.352 1.00 2.35 C ATOM 212 O CYS A 377 3.418 -3.735 -1.552 1.00 2.34 O ATOM 213 CB CYS A 377 1.877 -1.332 -1.017 1.00 1.27 C ATOM 214 SG CYS A 377 3.035 -0.245 -1.884 1.00 1.50 S ATOM 0 H CYS A 377 0.586 -3.355 -0.153 1.00 1.89 H new ATOM 0 HA CYS A 377 0.869 -2.076 -2.742 1.00 1.87 H new ATOM 0 HB2 CYS A 377 1.017 -0.749 -0.687 1.00 1.27 H new ATOM 0 HB3 CYS A 377 2.358 -1.726 -0.122 1.00 1.27 H new ATOM 0 HG CYS A 377 4.013 0.070 -1.088 1.00 1.50 H new ATOM 219 N THR A 378 2.624 -3.576 -3.650 1.00 2.94 N ATOM 220 CA THR A 378 3.698 -4.346 -4.254 1.00 3.52 C ATOM 221 C THR A 378 5.053 -3.688 -4.015 1.00 3.48 C ATOM 222 O THR A 378 6.052 -4.367 -3.778 1.00 3.86 O ATOM 223 CB THR A 378 3.451 -4.503 -5.766 1.00 4.16 C ATOM 224 OG1 THR A 378 2.953 -3.267 -6.302 1.00 4.33 O ATOM 225 CG2 THR A 378 2.456 -5.620 -6.041 1.00 4.41 C ATOM 0 H THR A 378 1.921 -3.251 -4.314 1.00 2.94 H new ATOM 0 HA THR A 378 3.711 -5.330 -3.785 1.00 3.52 H new ATOM 0 HB THR A 378 4.395 -4.759 -6.247 1.00 4.16 H new ATOM 0 HG1 THR A 378 2.798 -3.367 -7.264 1.00 4.33 H new ATOM 0 HG21 THR A 378 2.299 -5.711 -7.116 1.00 4.41 H new ATOM 0 HG22 THR A 378 2.847 -6.560 -5.651 1.00 4.41 H new ATOM 0 HG23 THR A 378 1.508 -5.391 -5.554 1.00 4.41 H new ATOM 233 N LEU A 379 5.068 -2.359 -4.044 1.00 3.11 N ATOM 234 CA LEU A 379 6.284 -1.587 -3.824 1.00 3.12 C ATOM 235 C LEU A 379 6.765 -1.698 -2.377 1.00 2.90 C ATOM 236 O LEU A 379 7.922 -1.409 -2.075 1.00 3.23 O ATOM 237 CB LEU A 379 6.063 -0.116 -4.186 1.00 2.85 C ATOM 238 CG LEU A 379 5.937 0.172 -5.684 1.00 3.33 C ATOM 239 CD1 LEU A 379 4.657 -0.411 -6.246 1.00 3.73 C ATOM 240 CD2 LEU A 379 6.005 1.665 -5.945 1.00 3.32 C ATOM 0 H LEU A 379 4.240 -1.790 -4.220 1.00 3.11 H new ATOM 0 HA LEU A 379 7.055 -2.003 -4.473 1.00 3.12 H new ATOM 0 HB2 LEU A 379 5.159 0.233 -3.687 1.00 2.85 H new ATOM 0 HB3 LEU A 379 6.892 0.469 -3.788 1.00 2.85 H new ATOM 0 HG LEU A 379 6.774 -0.307 -6.192 1.00 3.33 H new ATOM 0 HD11 LEU A 379 4.594 -0.191 -7.312 1.00 3.73 H new ATOM 0 HD12 LEU A 379 4.653 -1.491 -6.097 1.00 3.73 H new ATOM 0 HD13 LEU A 379 3.801 0.029 -5.734 1.00 3.73 H new ATOM 0 HD21 LEU A 379 5.914 1.852 -7.015 1.00 3.32 H new ATOM 0 HD22 LEU A 379 5.191 2.164 -5.419 1.00 3.32 H new ATOM 0 HD23 LEU A 379 6.959 2.054 -5.589 1.00 3.32 H new ATOM 252 N CYS A 380 5.872 -2.101 -1.482 1.00 2.49 N ATOM 253 CA CYS A 380 6.235 -2.307 -0.086 1.00 2.51 C ATOM 254 C CYS A 380 6.340 -3.791 0.239 1.00 2.94 C ATOM 255 O CYS A 380 6.814 -4.173 1.308 1.00 3.19 O ATOM 256 CB CYS A 380 5.212 -1.646 0.838 1.00 1.96 C ATOM 257 SG CYS A 380 5.416 0.135 1.017 1.00 1.82 S ATOM 0 H CYS A 380 4.893 -2.291 -1.697 1.00 2.49 H new ATOM 0 HA CYS A 380 7.210 -1.847 0.075 1.00 2.51 H new ATOM 0 HB2 CYS A 380 4.211 -1.849 0.457 1.00 1.96 H new ATOM 0 HB3 CYS A 380 5.278 -2.108 1.823 1.00 1.96 H new ATOM 0 HG CYS A 380 4.264 0.720 0.875 1.00 1.82 H new ATOM 262 N ASP A 381 5.875 -4.614 -0.700 1.00 3.16 N ATOM 263 CA ASP A 381 5.870 -6.072 -0.560 1.00 3.64 C ATOM 264 C ASP A 381 5.068 -6.494 0.671 1.00 3.40 C ATOM 265 O ASP A 381 5.292 -7.557 1.246 1.00 3.81 O ATOM 266 CB ASP A 381 7.301 -6.613 -0.486 1.00 4.29 C ATOM 267 CG ASP A 381 7.398 -8.055 -0.936 1.00 4.85 C ATOM 268 OD1 ASP A 381 7.225 -8.310 -2.147 1.00 4.47 O ATOM 269 OD2 ASP A 381 7.663 -8.937 -0.093 1.00 5.79 O ATOM 0 H ASP A 381 5.488 -4.287 -1.585 1.00 3.16 H new ATOM 0 HA ASP A 381 5.390 -6.498 -1.441 1.00 3.64 H new ATOM 0 HB2 ASP A 381 7.952 -5.997 -1.107 1.00 4.29 H new ATOM 0 HB3 ASP A 381 7.665 -6.530 0.538 1.00 4.29 H new ATOM 274 N ARG A 382 4.126 -5.645 1.060 1.00 2.80 N ATOM 275 CA ARG A 382 3.272 -5.898 2.211 1.00 2.63 C ATOM 276 C ARG A 382 1.974 -5.119 2.046 1.00 2.07 C ATOM 277 O ARG A 382 1.930 -4.126 1.314 1.00 1.71 O ATOM 278 CB ARG A 382 3.978 -5.502 3.518 1.00 2.81 C ATOM 279 CG ARG A 382 4.201 -4.005 3.675 1.00 2.50 C ATOM 280 CD ARG A 382 4.891 -3.672 4.990 1.00 2.97 C ATOM 281 NE ARG A 382 5.008 -2.227 5.193 1.00 3.24 N ATOM 282 CZ ARG A 382 5.648 -1.658 6.217 1.00 3.71 C ATOM 283 NH1 ARG A 382 6.259 -2.404 7.128 1.00 3.88 N ATOM 284 NH2 ARG A 382 5.678 -0.337 6.321 1.00 4.27 N ATOM 0 H ARG A 382 3.933 -4.762 0.586 1.00 2.80 H new ATOM 0 HA ARG A 382 3.053 -6.964 2.266 1.00 2.63 H new ATOM 0 HB2 ARG A 382 3.387 -5.861 4.361 1.00 2.81 H new ATOM 0 HB3 ARG A 382 4.942 -6.009 3.566 1.00 2.81 H new ATOM 0 HG2 ARG A 382 4.804 -3.638 2.845 1.00 2.50 H new ATOM 0 HG3 ARG A 382 3.243 -3.488 3.626 1.00 2.50 H new ATOM 0 HD2 ARG A 382 4.331 -4.111 5.816 1.00 2.97 H new ATOM 0 HD3 ARG A 382 5.884 -4.122 5.004 1.00 2.97 H new ATOM 0 HE ARG A 382 4.571 -1.613 4.505 1.00 3.24 H new ATOM 0 HH11 ARG A 382 6.242 -3.421 7.049 1.00 3.88 H new ATOM 0 HH12 ARG A 382 6.746 -1.961 7.907 1.00 3.88 H new ATOM 0 HH21 ARG A 382 5.213 0.240 5.620 1.00 4.27 H new ATOM 0 HH22 ARG A 382 6.166 0.102 7.102 1.00 4.27 H new ATOM 298 N ALA A 383 0.922 -5.566 2.709 1.00 2.12 N ATOM 299 CA ALA A 383 -0.386 -4.951 2.552 1.00 1.86 C ATOM 300 C ALA A 383 -0.710 -4.009 3.701 1.00 1.87 C ATOM 301 O ALA A 383 -0.095 -4.069 4.768 1.00 2.20 O ATOM 302 CB ALA A 383 -1.455 -6.025 2.424 1.00 2.24 C ATOM 0 H ALA A 383 0.947 -6.351 3.360 1.00 2.12 H new ATOM 0 HA ALA A 383 -0.367 -4.354 1.640 1.00 1.86 H new ATOM 0 HB1 ALA A 383 -2.431 -5.555 2.307 1.00 2.24 H new ATOM 0 HB2 ALA A 383 -1.245 -6.646 1.553 1.00 2.24 H new ATOM 0 HB3 ALA A 383 -1.457 -6.645 3.320 1.00 2.24 H new ATOM 308 N TYR A 384 -1.679 -3.137 3.465 1.00 1.86 N ATOM 309 CA TYR A 384 -2.118 -2.168 4.458 1.00 2.28 C ATOM 310 C TYR A 384 -3.637 -2.240 4.605 1.00 2.69 C ATOM 311 O TYR A 384 -4.309 -2.815 3.738 1.00 2.63 O ATOM 312 CB TYR A 384 -1.687 -0.751 4.049 1.00 2.27 C ATOM 313 CG TYR A 384 -0.187 -0.557 3.981 1.00 2.04 C ATOM 314 CD1 TYR A 384 0.510 -0.819 2.809 1.00 2.37 C ATOM 315 CD2 TYR A 384 0.531 -0.108 5.083 1.00 2.15 C ATOM 316 CE1 TYR A 384 1.878 -0.638 2.736 1.00 2.31 C ATOM 317 CE2 TYR A 384 1.899 0.074 5.018 1.00 2.34 C ATOM 318 CZ TYR A 384 2.571 -0.206 3.868 1.00 2.17 C ATOM 319 OH TYR A 384 3.930 -0.002 3.766 1.00 2.46 O ATOM 0 H TYR A 384 -2.183 -3.081 2.580 1.00 1.86 H new ATOM 0 HA TYR A 384 -1.655 -2.403 5.416 1.00 2.28 H new ATOM 0 HB2 TYR A 384 -2.117 -0.519 3.075 1.00 2.27 H new ATOM 0 HB3 TYR A 384 -2.103 -0.037 4.760 1.00 2.27 H new ATOM 0 HD1 TYR A 384 -0.026 -1.170 1.940 1.00 2.37 H new ATOM 0 HD2 TYR A 384 0.011 0.102 6.006 1.00 2.15 H new ATOM 0 HE1 TYR A 384 2.405 -0.829 1.813 1.00 2.31 H new ATOM 0 HE2 TYR A 384 2.436 0.439 5.881 1.00 2.34 H new ATOM 0 HH TYR A 384 4.208 -0.112 2.833 1.00 2.46 H new ATOM 329 N PRO A 385 -4.209 -1.702 5.696 1.00 3.25 N ATOM 330 CA PRO A 385 -5.664 -1.676 5.878 1.00 3.72 C ATOM 331 C PRO A 385 -6.339 -0.884 4.763 1.00 3.86 C ATOM 332 O PRO A 385 -7.337 -1.317 4.184 1.00 4.19 O ATOM 333 CB PRO A 385 -5.859 -0.983 7.233 1.00 4.33 C ATOM 334 CG PRO A 385 -4.541 -1.102 7.922 1.00 4.36 C ATOM 335 CD PRO A 385 -3.503 -1.094 6.837 1.00 3.62 C ATOM 0 HA PRO A 385 -6.105 -2.672 5.849 1.00 3.72 H new ATOM 0 HB2 PRO A 385 -6.144 0.061 7.105 1.00 4.33 H new ATOM 0 HB3 PRO A 385 -6.650 -1.461 7.810 1.00 4.33 H new ATOM 0 HG2 PRO A 385 -4.387 -0.275 8.615 1.00 4.36 H new ATOM 0 HG3 PRO A 385 -4.488 -2.021 8.506 1.00 4.36 H new ATOM 0 HD2 PRO A 385 -3.165 -0.083 6.610 1.00 3.62 H new ATOM 0 HD3 PRO A 385 -2.621 -1.669 7.118 1.00 3.62 H new ATOM 343 N SER A 386 -5.774 0.274 4.468 1.00 3.73 N ATOM 344 CA SER A 386 -6.218 1.082 3.353 1.00 3.96 C ATOM 345 C SER A 386 -5.077 1.186 2.342 1.00 3.45 C ATOM 346 O SER A 386 -4.178 0.346 2.340 1.00 2.87 O ATOM 347 CB SER A 386 -6.654 2.470 3.847 1.00 4.60 C ATOM 348 OG SER A 386 -7.351 3.186 2.837 1.00 5.22 O ATOM 0 H SER A 386 -4.998 0.676 4.994 1.00 3.73 H new ATOM 0 HA SER A 386 -7.080 0.620 2.871 1.00 3.96 H new ATOM 0 HB2 SER A 386 -7.292 2.361 4.724 1.00 4.60 H new ATOM 0 HB3 SER A 386 -5.778 3.038 4.159 1.00 4.60 H new ATOM 0 HG SER A 386 -7.616 4.064 3.182 1.00 5.22 H new ATOM 354 N ASP A 387 -5.117 2.196 1.485 1.00 3.74 N ATOM 355 CA ASP A 387 -4.063 2.406 0.496 1.00 3.41 C ATOM 356 C ASP A 387 -2.733 2.677 1.190 1.00 3.00 C ATOM 357 O ASP A 387 -2.705 3.155 2.328 1.00 3.29 O ATOM 358 CB ASP A 387 -4.414 3.580 -0.423 1.00 3.99 C ATOM 359 CG ASP A 387 -5.670 3.336 -1.235 1.00 4.53 C ATOM 360 OD1 ASP A 387 -5.567 2.752 -2.337 1.00 5.09 O ATOM 361 OD2 ASP A 387 -6.766 3.715 -0.775 1.00 4.59 O ATOM 0 H ASP A 387 -5.868 2.885 1.453 1.00 3.74 H new ATOM 0 HA ASP A 387 -3.974 1.501 -0.106 1.00 3.41 H new ATOM 0 HB2 ASP A 387 -4.545 4.480 0.178 1.00 3.99 H new ATOM 0 HB3 ASP A 387 -3.580 3.768 -1.100 1.00 3.99 H new ATOM 366 N CYS A 388 -1.633 2.362 0.515 1.00 2.47 N ATOM 367 CA CYS A 388 -0.312 2.605 1.069 1.00 2.15 C ATOM 368 C CYS A 388 -0.110 4.098 1.304 1.00 2.66 C ATOM 369 O CYS A 388 -0.351 4.912 0.413 1.00 2.92 O ATOM 370 CB CYS A 388 0.782 2.073 0.136 1.00 1.60 C ATOM 371 SG CYS A 388 2.456 2.433 0.724 1.00 1.51 S ATOM 0 H CYS A 388 -1.633 1.939 -0.413 1.00 2.47 H new ATOM 0 HA CYS A 388 -0.240 2.076 2.019 1.00 2.15 H new ATOM 0 HB2 CYS A 388 0.666 0.995 0.028 1.00 1.60 H new ATOM 0 HB3 CYS A 388 0.650 2.509 -0.854 1.00 1.60 H new ATOM 0 HG CYS A 388 3.279 2.434 -0.283 1.00 1.51 H new ATOM 376 N PRO A 389 0.349 4.468 2.515 1.00 2.96 N ATOM 377 CA PRO A 389 0.501 5.869 2.932 1.00 3.57 C ATOM 378 C PRO A 389 1.387 6.683 1.995 1.00 3.52 C ATOM 379 O PRO A 389 1.273 7.904 1.929 1.00 4.04 O ATOM 380 CB PRO A 389 1.147 5.772 4.324 1.00 3.90 C ATOM 381 CG PRO A 389 1.680 4.385 4.414 1.00 3.60 C ATOM 382 CD PRO A 389 0.761 3.541 3.582 1.00 2.92 C ATOM 0 HA PRO A 389 -0.459 6.385 2.924 1.00 3.57 H new ATOM 0 HB2 PRO A 389 1.943 6.508 4.440 1.00 3.90 H new ATOM 0 HB3 PRO A 389 0.417 5.965 5.111 1.00 3.90 H new ATOM 0 HG2 PRO A 389 2.703 4.334 4.041 1.00 3.60 H new ATOM 0 HG3 PRO A 389 1.700 4.040 5.448 1.00 3.60 H new ATOM 0 HD2 PRO A 389 1.268 2.663 3.182 1.00 2.92 H new ATOM 0 HD3 PRO A 389 -0.092 3.182 4.158 1.00 2.92 H new ATOM 390 N GLU A 390 2.260 6.004 1.265 1.00 3.00 N ATOM 391 CA GLU A 390 3.201 6.684 0.389 1.00 3.02 C ATOM 392 C GLU A 390 2.918 6.375 -1.081 1.00 2.79 C ATOM 393 O GLU A 390 2.885 7.275 -1.918 1.00 3.12 O ATOM 394 CB GLU A 390 4.625 6.264 0.742 1.00 2.87 C ATOM 395 CG GLU A 390 5.701 7.051 0.016 1.00 3.42 C ATOM 396 CD GLU A 390 7.091 6.534 0.316 1.00 3.53 C ATOM 397 OE1 GLU A 390 7.431 6.375 1.508 1.00 3.63 O ATOM 398 OE2 GLU A 390 7.856 6.292 -0.637 1.00 3.98 O ATOM 0 H GLU A 390 2.336 4.987 1.262 1.00 3.00 H new ATOM 0 HA GLU A 390 3.086 7.758 0.535 1.00 3.02 H new ATOM 0 HB2 GLU A 390 4.770 6.377 1.816 1.00 2.87 H new ATOM 0 HB3 GLU A 390 4.747 5.205 0.513 1.00 2.87 H new ATOM 0 HG2 GLU A 390 5.522 7.002 -1.058 1.00 3.42 H new ATOM 0 HG3 GLU A 390 5.636 8.101 0.303 1.00 3.42 H new ATOM 405 N HIS A 391 2.714 5.102 -1.390 1.00 2.46 N ATOM 406 CA HIS A 391 2.586 4.669 -2.781 1.00 2.55 C ATOM 407 C HIS A 391 1.128 4.610 -3.227 1.00 2.98 C ATOM 408 O HIS A 391 0.843 4.478 -4.419 1.00 3.51 O ATOM 409 CB HIS A 391 3.231 3.293 -2.971 1.00 2.20 C ATOM 410 CG HIS A 391 4.684 3.245 -2.611 1.00 2.05 C ATOM 411 ND1 HIS A 391 5.126 2.523 -1.535 1.00 1.77 N ATOM 412 CD2 HIS A 391 5.747 3.825 -3.219 1.00 2.40 C ATOM 413 CE1 HIS A 391 6.437 2.671 -1.504 1.00 2.10 C ATOM 414 NE2 HIS A 391 6.861 3.456 -2.508 1.00 2.43 N ATOM 0 H HIS A 391 2.633 4.352 -0.703 1.00 2.46 H new ATOM 0 HA HIS A 391 3.100 5.407 -3.397 1.00 2.55 H new ATOM 0 HB2 HIS A 391 2.693 2.564 -2.365 1.00 2.20 H new ATOM 0 HB3 HIS A 391 3.115 2.990 -4.011 1.00 2.20 H new ATOM 0 HD2 HIS A 391 5.722 4.456 -4.095 1.00 2.40 H new ATOM 0 HE1 HIS A 391 7.085 2.220 -0.767 1.00 2.10 H new ATOM 0 HE2 HIS A 391 7.825 3.726 -2.704 1.00 2.43 H new