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 -134:sc= -1.43! USER MOD Set 1.2: A 380 CYS SG : rot 141:sc= 0.759 USER MOD Set 1.3: A 388 CYS SG : rot -147:sc= 0.241 USER MOD Set 1.4: A 391 HIS : no HD1:sc= 0.312 K(o=-0.12,f=-1.7) USER MOD Single : A 378 THR OG1 : rot 180:sc= -0.369 USER MOD Single : A 384 TYR OH : rot 180:sc= 0 USER MOD Single : A 386 SER OG : rot 180:sc= 0.206 USER MOD ----------------------------------------------------------------- ATOM 166 N ILE A 375 -5.049 -4.009 1.147 1.00 2.90 N ATOM 167 CA ILE A 375 -4.332 -3.359 0.059 1.00 2.78 C ATOM 168 C ILE A 375 -2.869 -3.774 0.068 1.00 2.33 C ATOM 169 O ILE A 375 -2.063 -3.232 0.827 1.00 1.93 O ATOM 170 CB ILE A 375 -4.428 -1.822 0.155 1.00 2.85 C ATOM 171 CG1 ILE A 375 -5.892 -1.371 0.100 1.00 3.47 C ATOM 172 CG2 ILE A 375 -3.622 -1.166 -0.964 1.00 2.84 C ATOM 173 CD1 ILE A 375 -6.530 -1.516 -1.264 1.00 3.98 C ATOM 0 HA ILE A 375 -4.798 -3.676 -0.874 1.00 2.78 H new ATOM 0 HB ILE A 375 -4.008 -1.509 1.111 1.00 2.85 H new ATOM 0 HG12 ILE A 375 -6.467 -1.950 0.822 1.00 3.47 H new ATOM 0 HG13 ILE A 375 -5.952 -0.327 0.409 1.00 3.47 H new ATOM 0 HG21 ILE A 375 -3.700 -0.082 -0.882 1.00 2.84 H new ATOM 0 HG22 ILE A 375 -2.576 -1.462 -0.880 1.00 2.84 H new ATOM 0 HG23 ILE A 375 -4.013 -1.486 -1.930 1.00 2.84 H new ATOM 0 HD11 ILE A 375 -7.565 -1.176 -1.220 1.00 3.98 H new ATOM 0 HD12 ILE A 375 -5.981 -0.914 -1.988 1.00 3.98 H new ATOM 0 HD13 ILE A 375 -6.505 -2.562 -1.568 1.00 3.98 H new ATOM 185 N TRP A 376 -2.538 -4.752 -0.759 1.00 2.60 N ATOM 186 CA TRP A 376 -1.174 -5.241 -0.848 1.00 2.50 C ATOM 187 C TRP A 376 -0.353 -4.345 -1.761 1.00 2.39 C ATOM 188 O TRP A 376 -0.464 -4.418 -2.985 1.00 2.84 O ATOM 189 CB TRP A 376 -1.153 -6.684 -1.366 1.00 3.11 C ATOM 190 CG TRP A 376 0.202 -7.322 -1.302 1.00 3.27 C ATOM 191 CD1 TRP A 376 1.198 -7.236 -2.234 1.00 3.53 C ATOM 192 CD2 TRP A 376 0.708 -8.149 -0.250 1.00 3.38 C ATOM 193 NE1 TRP A 376 2.296 -7.947 -1.818 1.00 3.79 N ATOM 194 CE2 TRP A 376 2.020 -8.519 -0.604 1.00 3.72 C ATOM 195 CE3 TRP A 376 0.183 -8.609 0.961 1.00 3.35 C ATOM 196 CZ2 TRP A 376 2.811 -9.327 0.209 1.00 4.05 C ATOM 197 CZ3 TRP A 376 0.970 -9.411 1.766 1.00 3.67 C ATOM 198 CH2 TRP A 376 2.272 -9.761 1.388 1.00 4.01 C ATOM 0 H TRP A 376 -3.197 -5.223 -1.379 1.00 2.60 H new ATOM 0 HA TRP A 376 -0.735 -5.224 0.150 1.00 2.50 H new ATOM 0 HB2 TRP A 376 -1.855 -7.281 -0.784 1.00 3.11 H new ATOM 0 HB3 TRP A 376 -1.503 -6.696 -2.398 1.00 3.11 H new ATOM 0 HD1 TRP A 376 1.131 -6.688 -3.162 1.00 3.53 H new ATOM 0 HE1 TRP A 376 3.174 -8.035 -2.329 1.00 3.79 H new ATOM 0 HE3 TRP A 376 -0.819 -8.343 1.262 1.00 3.35 H new ATOM 0 HZ2 TRP A 376 3.814 -9.601 -0.082 1.00 4.05 H new ATOM 0 HZ3 TRP A 376 0.574 -9.774 2.703 1.00 3.67 H new ATOM 0 HH2 TRP A 376 2.862 -10.387 2.041 1.00 4.01 H new ATOM 209 N CYS A 377 0.463 -3.490 -1.169 1.00 1.89 N ATOM 210 CA CYS A 377 1.359 -2.656 -1.941 1.00 1.87 C ATOM 211 C CYS A 377 2.570 -3.475 -2.354 1.00 2.35 C ATOM 212 O CYS A 377 3.452 -3.741 -1.538 1.00 2.34 O ATOM 213 CB CYS A 377 1.802 -1.422 -1.144 1.00 1.27 C ATOM 214 SG CYS A 377 2.929 -0.347 -2.067 1.00 1.50 S ATOM 0 H CYS A 377 0.521 -3.357 -0.159 1.00 1.89 H new ATOM 0 HA CYS A 377 0.830 -2.303 -2.826 1.00 1.87 H new ATOM 0 HB2 CYS A 377 0.921 -0.850 -0.852 1.00 1.27 H new ATOM 0 HB3 CYS A 377 2.290 -1.746 -0.225 1.00 1.27 H new ATOM 0 HG CYS A 377 3.930 -0.013 -1.307 1.00 1.50 H new ATOM 219 N THR A 378 2.604 -3.883 -3.616 1.00 2.94 N ATOM 220 CA THR A 378 3.696 -4.702 -4.125 1.00 3.52 C ATOM 221 C THR A 378 5.013 -3.936 -4.069 1.00 3.48 C ATOM 222 O THR A 378 6.089 -4.523 -3.988 1.00 3.86 O ATOM 223 CB THR A 378 3.425 -5.152 -5.573 1.00 4.16 C ATOM 224 OG1 THR A 378 3.250 -4.006 -6.418 1.00 4.33 O ATOM 225 CG2 THR A 378 2.188 -6.035 -5.649 1.00 4.41 C ATOM 0 H THR A 378 1.887 -3.660 -4.306 1.00 2.94 H new ATOM 0 HA THR A 378 3.767 -5.586 -3.491 1.00 3.52 H new ATOM 0 HB THR A 378 4.284 -5.730 -5.914 1.00 4.16 H new ATOM 0 HG1 THR A 378 3.080 -4.300 -7.337 1.00 4.33 H new ATOM 0 HG21 THR A 378 2.020 -6.338 -6.682 1.00 4.41 H new ATOM 0 HG22 THR A 378 2.334 -6.920 -5.030 1.00 4.41 H new ATOM 0 HG23 THR A 378 1.322 -5.480 -5.289 1.00 4.41 H new ATOM 233 N LEU A 379 4.904 -2.613 -4.103 1.00 3.11 N ATOM 234 CA LEU A 379 6.055 -1.733 -4.011 1.00 3.12 C ATOM 235 C LEU A 379 6.657 -1.784 -2.610 1.00 2.90 C ATOM 236 O LEU A 379 7.826 -1.461 -2.409 1.00 3.23 O ATOM 237 CB LEU A 379 5.658 -0.291 -4.359 1.00 2.85 C ATOM 238 CG LEU A 379 5.288 -0.045 -5.827 1.00 3.33 C ATOM 239 CD1 LEU A 379 4.019 -0.780 -6.208 1.00 3.73 C ATOM 240 CD2 LEU A 379 5.133 1.441 -6.098 1.00 3.32 C ATOM 0 H LEU A 379 4.014 -2.124 -4.195 1.00 3.11 H new ATOM 0 HA LEU A 379 6.803 -2.074 -4.727 1.00 3.12 H new ATOM 0 HB2 LEU A 379 4.811 -0.005 -3.736 1.00 2.85 H new ATOM 0 HB3 LEU A 379 6.484 0.369 -4.095 1.00 2.85 H new ATOM 0 HG LEU A 379 6.101 -0.433 -6.441 1.00 3.33 H new ATOM 0 HD11 LEU A 379 3.785 -0.584 -7.254 1.00 3.73 H new ATOM 0 HD12 LEU A 379 4.161 -1.851 -6.062 1.00 3.73 H new ATOM 0 HD13 LEU A 379 3.196 -0.435 -5.582 1.00 3.73 H new ATOM 0 HD21 LEU A 379 4.871 1.595 -7.145 1.00 3.32 H new ATOM 0 HD22 LEU A 379 4.345 1.846 -5.463 1.00 3.32 H new ATOM 0 HD23 LEU A 379 6.072 1.950 -5.881 1.00 3.32 H new ATOM 252 N CYS A 380 5.846 -2.191 -1.644 1.00 2.49 N ATOM 253 CA CYS A 380 6.289 -2.291 -0.263 1.00 2.51 C ATOM 254 C CYS A 380 6.383 -3.745 0.189 1.00 2.94 C ATOM 255 O CYS A 380 6.864 -4.033 1.286 1.00 3.19 O ATOM 256 CB CYS A 380 5.343 -1.516 0.652 1.00 1.96 C ATOM 257 SG CYS A 380 5.561 0.272 0.573 1.00 1.82 S ATOM 0 H CYS A 380 4.873 -2.458 -1.794 1.00 2.49 H new ATOM 0 HA CYS A 380 7.286 -1.855 -0.200 1.00 2.51 H new ATOM 0 HB2 CYS A 380 4.314 -1.760 0.387 1.00 1.96 H new ATOM 0 HB3 CYS A 380 5.494 -1.846 1.680 1.00 1.96 H new ATOM 0 HG CYS A 380 4.399 0.853 0.620 1.00 1.82 H new ATOM 262 N ASP A 381 5.905 -4.652 -0.667 1.00 3.16 N ATOM 263 CA ASP A 381 5.941 -6.094 -0.403 1.00 3.64 C ATOM 264 C ASP A 381 5.141 -6.434 0.858 1.00 3.40 C ATOM 265 O ASP A 381 5.410 -7.420 1.545 1.00 3.81 O ATOM 266 CB ASP A 381 7.393 -6.574 -0.276 1.00 4.29 C ATOM 267 CG ASP A 381 7.525 -8.084 -0.286 1.00 4.85 C ATOM 268 OD1 ASP A 381 7.195 -8.710 -1.314 1.00 4.47 O ATOM 269 OD2 ASP A 381 7.988 -8.653 0.724 1.00 5.79 O ATOM 0 H ASP A 381 5.482 -4.408 -1.563 1.00 3.16 H new ATOM 0 HA ASP A 381 5.479 -6.613 -1.243 1.00 3.64 H new ATOM 0 HB2 ASP A 381 7.979 -6.159 -1.096 1.00 4.29 H new ATOM 0 HB3 ASP A 381 7.818 -6.185 0.649 1.00 4.29 H new ATOM 274 N ARG A 382 4.151 -5.608 1.150 1.00 2.80 N ATOM 275 CA ARG A 382 3.314 -5.790 2.326 1.00 2.63 C ATOM 276 C ARG A 382 1.985 -5.091 2.109 1.00 2.07 C ATOM 277 O ARG A 382 1.858 -4.253 1.214 1.00 1.71 O ATOM 278 CB ARG A 382 4.005 -5.239 3.576 1.00 2.81 C ATOM 279 CG ARG A 382 4.250 -3.740 3.534 1.00 2.50 C ATOM 280 CD ARG A 382 4.966 -3.259 4.784 1.00 2.97 C ATOM 281 NE ARG A 382 6.283 -3.876 4.932 1.00 3.24 N ATOM 282 CZ ARG A 382 7.067 -3.709 5.992 1.00 3.71 C ATOM 283 NH1 ARG A 382 6.673 -2.937 6.999 1.00 3.88 N ATOM 284 NH2 ARG A 382 8.246 -4.318 6.045 1.00 4.27 N ATOM 0 H ARG A 382 3.905 -4.797 0.583 1.00 2.80 H new ATOM 0 HA ARG A 382 3.144 -6.856 2.478 1.00 2.63 H new ATOM 0 HB2 ARG A 382 3.396 -5.473 4.449 1.00 2.81 H new ATOM 0 HB3 ARG A 382 4.959 -5.750 3.707 1.00 2.81 H new ATOM 0 HG2 ARG A 382 4.844 -3.492 2.655 1.00 2.50 H new ATOM 0 HG3 ARG A 382 3.299 -3.217 3.434 1.00 2.50 H new ATOM 0 HD2 ARG A 382 5.076 -2.175 4.745 1.00 2.97 H new ATOM 0 HD3 ARG A 382 4.359 -3.486 5.660 1.00 2.97 H new ATOM 0 HE ARG A 382 6.621 -4.471 4.176 1.00 3.24 H new ATOM 0 HH11 ARG A 382 5.767 -2.471 6.960 1.00 3.88 H new ATOM 0 HH12 ARG A 382 7.277 -2.811 7.811 1.00 3.88 H new ATOM 0 HH21 ARG A 382 8.548 -4.912 5.273 1.00 4.27 H new ATOM 0 HH22 ARG A 382 8.849 -4.191 6.858 1.00 4.27 H new ATOM 298 N ALA A 383 1.004 -5.424 2.924 1.00 2.12 N ATOM 299 CA ALA A 383 -0.327 -4.885 2.750 1.00 1.86 C ATOM 300 C ALA A 383 -0.707 -3.950 3.882 1.00 1.87 C ATOM 301 O ALA A 383 -0.142 -4.003 4.974 1.00 2.20 O ATOM 302 CB ALA A 383 -1.336 -6.014 2.630 1.00 2.24 C ATOM 0 H ALA A 383 1.105 -6.064 3.712 1.00 2.12 H new ATOM 0 HA ALA A 383 -0.333 -4.301 1.829 1.00 1.86 H new ATOM 0 HB1 ALA A 383 -2.335 -5.597 2.499 1.00 2.24 H new ATOM 0 HB2 ALA A 383 -1.087 -6.635 1.770 1.00 2.24 H new ATOM 0 HB3 ALA A 383 -1.312 -6.621 3.535 1.00 2.24 H new ATOM 308 N TYR A 384 -1.666 -3.089 3.592 1.00 1.86 N ATOM 309 CA TYR A 384 -2.200 -2.145 4.556 1.00 2.28 C ATOM 310 C TYR A 384 -3.725 -2.247 4.561 1.00 2.69 C ATOM 311 O TYR A 384 -4.314 -2.779 3.618 1.00 2.63 O ATOM 312 CB TYR A 384 -1.748 -0.724 4.193 1.00 2.27 C ATOM 313 CG TYR A 384 -0.274 -0.475 4.433 1.00 2.04 C ATOM 314 CD1 TYR A 384 0.179 -0.053 5.676 1.00 2.15 C ATOM 315 CD2 TYR A 384 0.664 -0.670 3.424 1.00 2.37 C ATOM 316 CE1 TYR A 384 1.521 0.170 5.908 1.00 2.34 C ATOM 317 CE2 TYR A 384 2.010 -0.452 3.651 1.00 2.31 C ATOM 318 CZ TYR A 384 2.434 -0.031 4.895 1.00 2.17 C ATOM 319 OH TYR A 384 3.774 0.178 5.133 1.00 2.46 O ATOM 0 H TYR A 384 -2.100 -3.025 2.671 1.00 1.86 H new ATOM 0 HA TYR A 384 -1.827 -2.377 5.554 1.00 2.28 H new ATOM 0 HB2 TYR A 384 -1.973 -0.538 3.143 1.00 2.27 H new ATOM 0 HB3 TYR A 384 -2.328 -0.008 4.775 1.00 2.27 H new ATOM 0 HD1 TYR A 384 -0.531 0.103 6.475 1.00 2.15 H new ATOM 0 HD2 TYR A 384 0.335 -0.997 2.448 1.00 2.37 H new ATOM 0 HE1 TYR A 384 1.855 0.501 6.880 1.00 2.34 H new ATOM 0 HE2 TYR A 384 2.726 -0.610 2.859 1.00 2.31 H new ATOM 0 HH TYR A 384 4.284 -0.009 4.317 1.00 2.46 H new ATOM 329 N PRO A 385 -4.388 -1.756 5.631 1.00 3.25 N ATOM 330 CA PRO A 385 -5.857 -1.795 5.741 1.00 3.72 C ATOM 331 C PRO A 385 -6.543 -0.864 4.745 1.00 3.86 C ATOM 332 O PRO A 385 -7.771 -0.798 4.682 1.00 4.19 O ATOM 333 CB PRO A 385 -6.120 -1.325 7.175 1.00 4.33 C ATOM 334 CG PRO A 385 -4.928 -0.507 7.529 1.00 4.36 C ATOM 335 CD PRO A 385 -3.766 -1.149 6.825 1.00 3.62 C ATOM 0 HA PRO A 385 -6.252 -2.787 5.521 1.00 3.72 H new ATOM 0 HB2 PRO A 385 -7.036 -0.738 7.237 1.00 4.33 H new ATOM 0 HB3 PRO A 385 -6.236 -2.170 7.854 1.00 4.33 H new ATOM 0 HG2 PRO A 385 -5.055 0.527 7.210 1.00 4.36 H new ATOM 0 HG3 PRO A 385 -4.771 -0.491 8.608 1.00 4.36 H new ATOM 0 HD2 PRO A 385 -3.005 -0.417 6.554 1.00 3.62 H new ATOM 0 HD3 PRO A 385 -3.280 -1.898 7.451 1.00 3.62 H new ATOM 343 N SER A 386 -5.733 -0.145 3.978 1.00 3.73 N ATOM 344 CA SER A 386 -6.211 0.754 2.947 1.00 3.96 C ATOM 345 C SER A 386 -5.020 1.152 2.076 1.00 3.45 C ATOM 346 O SER A 386 -3.958 0.540 2.192 1.00 2.87 O ATOM 347 CB SER A 386 -6.880 1.982 3.575 1.00 4.60 C ATOM 348 OG SER A 386 -7.543 2.777 2.601 1.00 5.22 O ATOM 0 H SER A 386 -4.717 -0.173 4.059 1.00 3.73 H new ATOM 0 HA SER A 386 -6.963 0.261 2.331 1.00 3.96 H new ATOM 0 HB2 SER A 386 -7.597 1.659 4.330 1.00 4.60 H new ATOM 0 HB3 SER A 386 -6.129 2.584 4.086 1.00 4.60 H new ATOM 0 HG SER A 386 -7.959 3.550 3.037 1.00 5.22 H new ATOM 354 N ASP A 387 -5.190 2.155 1.223 1.00 3.74 N ATOM 355 CA ASP A 387 -4.134 2.567 0.291 1.00 3.41 C ATOM 356 C ASP A 387 -2.824 2.865 1.021 1.00 3.00 C ATOM 357 O ASP A 387 -2.825 3.322 2.171 1.00 3.29 O ATOM 358 CB ASP A 387 -4.574 3.787 -0.517 1.00 3.99 C ATOM 359 CG ASP A 387 -5.563 3.430 -1.608 1.00 4.53 C ATOM 360 OD1 ASP A 387 -6.761 3.253 -1.299 1.00 4.59 O ATOM 361 OD2 ASP A 387 -5.143 3.315 -2.782 1.00 5.09 O ATOM 0 H ASP A 387 -6.048 2.702 1.153 1.00 3.74 H new ATOM 0 HA ASP A 387 -3.958 1.735 -0.391 1.00 3.41 H new ATOM 0 HB2 ASP A 387 -5.024 4.520 0.152 1.00 3.99 H new ATOM 0 HB3 ASP A 387 -3.699 4.259 -0.964 1.00 3.99 H new ATOM 366 N CYS A 388 -1.714 2.604 0.337 1.00 2.47 N ATOM 367 CA CYS A 388 -0.392 2.700 0.938 1.00 2.15 C ATOM 368 C CYS A 388 -0.052 4.148 1.284 1.00 2.66 C ATOM 369 O CYS A 388 -0.234 5.047 0.466 1.00 2.92 O ATOM 370 CB CYS A 388 0.675 2.125 -0.002 1.00 1.60 C ATOM 371 SG CYS A 388 2.340 2.184 0.700 1.00 1.51 S ATOM 0 H CYS A 388 -1.707 2.322 -0.643 1.00 2.47 H new ATOM 0 HA CYS A 388 -0.403 2.116 1.858 1.00 2.15 H new ATOM 0 HB2 CYS A 388 0.423 1.091 -0.240 1.00 1.60 H new ATOM 0 HB3 CYS A 388 0.662 2.680 -0.940 1.00 1.60 H new ATOM 0 HG CYS A 388 3.206 2.371 -0.252 1.00 1.51 H new ATOM 376 N PRO A 389 0.466 4.381 2.507 1.00 2.96 N ATOM 377 CA PRO A 389 0.794 5.725 3.008 1.00 3.57 C ATOM 378 C PRO A 389 1.790 6.494 2.137 1.00 3.52 C ATOM 379 O PRO A 389 1.911 7.711 2.270 1.00 4.04 O ATOM 380 CB PRO A 389 1.417 5.457 4.383 1.00 3.90 C ATOM 381 CG PRO A 389 0.910 4.118 4.783 1.00 3.60 C ATOM 382 CD PRO A 389 0.759 3.340 3.511 1.00 2.92 C ATOM 0 HA PRO A 389 -0.098 6.351 3.022 1.00 3.57 H new ATOM 0 HB2 PRO A 389 2.506 5.467 4.331 1.00 3.90 H new ATOM 0 HB3 PRO A 389 1.125 6.221 5.104 1.00 3.90 H new ATOM 0 HG2 PRO A 389 1.604 3.624 5.463 1.00 3.60 H new ATOM 0 HG3 PRO A 389 -0.043 4.201 5.306 1.00 3.60 H new ATOM 0 HD2 PRO A 389 1.668 2.790 3.266 1.00 2.92 H new ATOM 0 HD3 PRO A 389 -0.047 2.610 3.580 1.00 2.92 H new ATOM 390 N GLU A 390 2.512 5.796 1.267 1.00 3.00 N ATOM 391 CA GLU A 390 3.522 6.448 0.438 1.00 3.02 C ATOM 392 C GLU A 390 3.271 6.207 -1.054 1.00 2.79 C ATOM 393 O GLU A 390 3.875 6.861 -1.907 1.00 3.12 O ATOM 394 CB GLU A 390 4.916 5.937 0.822 1.00 2.87 C ATOM 395 CG GLU A 390 6.058 6.779 0.277 1.00 3.42 C ATOM 396 CD GLU A 390 7.421 6.186 0.574 1.00 3.53 C ATOM 397 OE1 GLU A 390 7.707 5.898 1.754 1.00 3.63 O ATOM 398 OE2 GLU A 390 8.223 6.024 -0.370 1.00 3.98 O ATOM 0 H GLU A 390 2.420 4.791 1.118 1.00 3.00 H new ATOM 0 HA GLU A 390 3.461 7.522 0.616 1.00 3.02 H new ATOM 0 HB2 GLU A 390 4.992 5.902 1.909 1.00 2.87 H new ATOM 0 HB3 GLU A 390 5.028 4.915 0.461 1.00 2.87 H new ATOM 0 HG2 GLU A 390 5.941 6.887 -0.801 1.00 3.42 H new ATOM 0 HG3 GLU A 390 6.001 7.780 0.705 1.00 3.42 H new ATOM 405 N HIS A 391 2.374 5.281 -1.374 1.00 2.46 N ATOM 406 CA HIS A 391 2.166 4.877 -2.766 1.00 2.55 C ATOM 407 C HIS A 391 0.710 5.020 -3.192 1.00 2.98 C ATOM 408 O HIS A 391 0.346 4.705 -4.325 1.00 3.51 O ATOM 409 CB HIS A 391 2.660 3.444 -2.982 1.00 2.20 C ATOM 410 CG HIS A 391 4.149 3.327 -2.862 1.00 2.05 C ATOM 411 ND1 HIS A 391 4.745 2.637 -1.833 1.00 1.77 N ATOM 412 CD2 HIS A 391 5.110 3.864 -3.651 1.00 2.40 C ATOM 413 CE1 HIS A 391 6.046 2.778 -2.019 1.00 2.10 C ATOM 414 NE2 HIS A 391 6.316 3.512 -3.107 1.00 2.43 N ATOM 0 H HIS A 391 1.783 4.798 -0.698 1.00 2.46 H new ATOM 0 HA HIS A 391 2.749 5.549 -3.395 1.00 2.55 H new ATOM 0 HB2 HIS A 391 2.187 2.786 -2.253 1.00 2.20 H new ATOM 0 HB3 HIS A 391 2.350 3.101 -3.969 1.00 2.20 H new ATOM 0 HD2 HIS A 391 4.955 4.457 -4.540 1.00 2.40 H new ATOM 0 HE1 HIS A 391 6.800 2.353 -1.373 1.00 2.10 H new ATOM 0 HE2 HIS A 391 7.240 3.760 -3.461 1.00 2.43 H new