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= -0.733 USER MOD Set 1.2: A 380 CYS SG : rot 141:sc= 0.945 USER MOD Set 1.3: A 384 TYR OH : rot -170:sc= 0.351 USER MOD Set 1.4: A 388 CYS SG : rot -163:sc= 2.1 USER MOD Set 1.5: A 391 HIS : no HD1:sc= 0.349 K(o=3,f=0.89) USER MOD Single : A 378 THR OG1 : rot 180:sc= 0 USER MOD Single : A 386 SER OG : rot 180:sc= 0.344 USER MOD ----------------------------------------------------------------- ATOM 166 N ILE A 375 -5.138 -3.820 0.733 1.00 2.90 N ATOM 167 CA ILE A 375 -4.431 -3.401 -0.461 1.00 2.78 C ATOM 168 C ILE A 375 -2.954 -3.739 -0.351 1.00 2.33 C ATOM 169 O ILE A 375 -2.223 -3.144 0.444 1.00 1.93 O ATOM 170 CB ILE A 375 -4.618 -1.887 -0.710 1.00 2.85 C ATOM 171 CG1 ILE A 375 -6.110 -1.566 -0.879 1.00 3.47 C ATOM 172 CG2 ILE A 375 -3.835 -1.445 -1.939 1.00 2.84 C ATOM 173 CD1 ILE A 375 -6.415 -0.084 -0.954 1.00 3.98 C ATOM 0 HA ILE A 375 -4.851 -3.941 -1.310 1.00 2.78 H new ATOM 0 HB ILE A 375 -4.235 -1.340 0.151 1.00 2.85 H new ATOM 0 HG12 ILE A 375 -6.475 -2.048 -1.786 1.00 3.47 H new ATOM 0 HG13 ILE A 375 -6.661 -1.999 -0.044 1.00 3.47 H new ATOM 0 HG21 ILE A 375 -3.980 -0.376 -2.098 1.00 2.84 H new ATOM 0 HG22 ILE A 375 -2.775 -1.649 -1.788 1.00 2.84 H new ATOM 0 HG23 ILE A 375 -4.189 -1.993 -2.812 1.00 2.84 H new ATOM 0 HD11 ILE A 375 -7.489 0.061 -1.073 1.00 3.98 H new ATOM 0 HD12 ILE A 375 -6.083 0.403 -0.037 1.00 3.98 H new ATOM 0 HD13 ILE A 375 -5.893 0.352 -1.806 1.00 3.98 H new ATOM 185 N TRP A 376 -2.535 -4.714 -1.140 1.00 2.60 N ATOM 186 CA TRP A 376 -1.160 -5.170 -1.126 1.00 2.50 C ATOM 187 C TRP A 376 -0.290 -4.248 -1.960 1.00 2.39 C ATOM 188 O TRP A 376 -0.359 -4.257 -3.192 1.00 2.84 O ATOM 189 CB TRP A 376 -1.070 -6.603 -1.659 1.00 3.11 C ATOM 190 CG TRP A 376 0.288 -7.216 -1.487 1.00 3.27 C ATOM 191 CD1 TRP A 376 1.330 -7.173 -2.369 1.00 3.53 C ATOM 192 CD2 TRP A 376 0.748 -7.966 -0.359 1.00 3.38 C ATOM 193 NE1 TRP A 376 2.412 -7.843 -1.853 1.00 3.79 N ATOM 194 CE2 TRP A 376 2.077 -8.341 -0.622 1.00 3.72 C ATOM 195 CE3 TRP A 376 0.163 -8.353 0.850 1.00 3.35 C ATOM 196 CZ2 TRP A 376 2.833 -9.084 0.279 1.00 4.05 C ATOM 197 CZ3 TRP A 376 0.916 -9.093 1.743 1.00 3.67 C ATOM 198 CH2 TRP A 376 2.238 -9.451 1.453 1.00 4.01 C ATOM 0 H TRP A 376 -3.134 -5.207 -1.802 1.00 2.60 H new ATOM 0 HA TRP A 376 -0.800 -5.155 -0.097 1.00 2.50 H new ATOM 0 HB2 TRP A 376 -1.807 -7.221 -1.146 1.00 3.11 H new ATOM 0 HB3 TRP A 376 -1.331 -6.607 -2.717 1.00 3.11 H new ATOM 0 HD1 TRP A 376 1.306 -6.684 -3.331 1.00 3.53 H new ATOM 0 HE1 TRP A 376 3.317 -7.952 -2.311 1.00 3.79 H new ATOM 0 HE3 TRP A 376 -0.856 -8.080 1.082 1.00 3.35 H new ATOM 0 HZ2 TRP A 376 3.853 -9.361 0.058 1.00 4.05 H new ATOM 0 HZ3 TRP A 376 0.477 -9.400 2.681 1.00 3.67 H new ATOM 0 HH2 TRP A 376 2.799 -10.029 2.172 1.00 4.01 H new ATOM 209 N CYS A 377 0.519 -3.440 -1.297 1.00 1.89 N ATOM 210 CA CYS A 377 1.456 -2.595 -1.999 1.00 1.87 C ATOM 211 C CYS A 377 2.696 -3.403 -2.342 1.00 2.35 C ATOM 212 O CYS A 377 3.547 -3.640 -1.485 1.00 2.34 O ATOM 213 CB CYS A 377 1.847 -1.360 -1.180 1.00 1.27 C ATOM 214 SG CYS A 377 2.895 -0.237 -2.126 1.00 1.50 S ATOM 0 H CYS A 377 0.543 -3.355 -0.281 1.00 1.89 H new ATOM 0 HA CYS A 377 0.973 -2.239 -2.909 1.00 1.87 H new ATOM 0 HB2 CYS A 377 0.947 -0.835 -0.860 1.00 1.27 H new ATOM 0 HB3 CYS A 377 2.371 -1.673 -0.277 1.00 1.27 H new ATOM 0 HG CYS A 377 3.903 0.135 -1.395 1.00 1.50 H new ATOM 219 N THR A 378 2.789 -3.834 -3.593 1.00 2.94 N ATOM 220 CA THR A 378 3.926 -4.617 -4.050 1.00 3.52 C ATOM 221 C THR A 378 5.219 -3.819 -3.919 1.00 3.48 C ATOM 222 O THR A 378 6.277 -4.381 -3.652 1.00 3.86 O ATOM 223 CB THR A 378 3.737 -5.068 -5.509 1.00 4.16 C ATOM 224 OG1 THR A 378 3.417 -3.938 -6.329 1.00 4.33 O ATOM 225 CG2 THR A 378 2.631 -6.108 -5.617 1.00 4.41 C ATOM 0 H THR A 378 2.087 -3.653 -4.311 1.00 2.94 H new ATOM 0 HA THR A 378 3.992 -5.503 -3.418 1.00 3.52 H new ATOM 0 HB THR A 378 4.669 -5.517 -5.852 1.00 4.16 H new ATOM 0 HG1 THR A 378 3.299 -4.230 -7.257 1.00 4.33 H new ATOM 0 HG21 THR A 378 2.517 -6.411 -6.658 1.00 4.41 H new ATOM 0 HG22 THR A 378 2.889 -6.977 -5.012 1.00 4.41 H new ATOM 0 HG23 THR A 378 1.694 -5.682 -5.258 1.00 4.41 H new ATOM 233 N LEU A 379 5.115 -2.500 -4.074 1.00 3.11 N ATOM 234 CA LEU A 379 6.251 -1.609 -3.921 1.00 3.12 C ATOM 235 C LEU A 379 6.785 -1.642 -2.493 1.00 2.90 C ATOM 236 O LEU A 379 7.935 -1.291 -2.239 1.00 3.23 O ATOM 237 CB LEU A 379 5.841 -0.182 -4.270 1.00 2.85 C ATOM 238 CG LEU A 379 5.238 0.027 -5.662 1.00 3.33 C ATOM 239 CD1 LEU A 379 5.988 -0.770 -6.712 1.00 3.73 C ATOM 240 CD2 LEU A 379 3.750 -0.295 -5.697 1.00 3.32 C ATOM 0 H LEU A 379 4.243 -2.026 -4.308 1.00 3.11 H new ATOM 0 HA LEU A 379 7.037 -1.946 -4.596 1.00 3.12 H new ATOM 0 HB2 LEU A 379 5.118 0.158 -3.529 1.00 2.85 H new ATOM 0 HB3 LEU A 379 6.718 0.459 -4.177 1.00 2.85 H new ATOM 0 HG LEU A 379 5.346 1.086 -5.897 1.00 3.33 H new ATOM 0 HD11 LEU A 379 5.536 -0.600 -7.689 1.00 3.73 H new ATOM 0 HD12 LEU A 379 7.030 -0.452 -6.734 1.00 3.73 H new ATOM 0 HD13 LEU A 379 5.938 -1.831 -6.468 1.00 3.73 H new ATOM 0 HD21 LEU A 379 3.366 -0.132 -6.704 1.00 3.32 H new ATOM 0 HD22 LEU A 379 3.596 -1.336 -5.414 1.00 3.32 H new ATOM 0 HD23 LEU A 379 3.221 0.353 -4.998 1.00 3.32 H new ATOM 252 N CYS A 380 5.933 -2.056 -1.565 1.00 2.49 N ATOM 253 CA CYS A 380 6.300 -2.122 -0.160 1.00 2.51 C ATOM 254 C CYS A 380 6.383 -3.566 0.329 1.00 2.94 C ATOM 255 O CYS A 380 6.712 -3.822 1.489 1.00 3.19 O ATOM 256 CB CYS A 380 5.295 -1.328 0.678 1.00 1.96 C ATOM 257 SG CYS A 380 5.504 0.462 0.560 1.00 1.82 S ATOM 0 H CYS A 380 4.977 -2.353 -1.763 1.00 2.49 H new ATOM 0 HA CYS A 380 7.290 -1.680 -0.046 1.00 2.51 H new ATOM 0 HB2 CYS A 380 4.285 -1.589 0.361 1.00 1.96 H new ATOM 0 HB3 CYS A 380 5.389 -1.628 1.722 1.00 1.96 H new ATOM 0 HG CYS A 380 4.337 1.033 0.520 1.00 1.82 H new ATOM 262 N ASP A 381 6.078 -4.503 -0.576 1.00 3.16 N ATOM 263 CA ASP A 381 6.111 -5.941 -0.283 1.00 3.64 C ATOM 264 C ASP A 381 5.219 -6.279 0.914 1.00 3.40 C ATOM 265 O ASP A 381 5.480 -7.214 1.669 1.00 3.81 O ATOM 266 CB ASP A 381 7.559 -6.400 -0.050 1.00 4.29 C ATOM 267 CG ASP A 381 7.696 -7.907 0.068 1.00 4.85 C ATOM 268 OD1 ASP A 381 7.352 -8.622 -0.898 1.00 5.79 O ATOM 269 OD2 ASP A 381 8.153 -8.386 1.127 1.00 4.47 O ATOM 0 H ASP A 381 5.801 -4.286 -1.533 1.00 3.16 H new ATOM 0 HA ASP A 381 5.716 -6.481 -1.144 1.00 3.64 H new ATOM 0 HB2 ASP A 381 8.182 -6.048 -0.872 1.00 4.29 H new ATOM 0 HB3 ASP A 381 7.939 -5.935 0.859 1.00 4.29 H new ATOM 274 N ARG A 382 4.148 -5.516 1.074 1.00 2.80 N ATOM 275 CA ARG A 382 3.233 -5.710 2.186 1.00 2.63 C ATOM 276 C ARG A 382 1.918 -5.014 1.894 1.00 2.07 C ATOM 277 O ARG A 382 1.855 -4.117 1.049 1.00 1.71 O ATOM 278 CB ARG A 382 3.824 -5.145 3.479 1.00 2.81 C ATOM 279 CG ARG A 382 3.938 -3.629 3.480 1.00 2.50 C ATOM 280 CD ARG A 382 4.422 -3.104 4.817 1.00 2.97 C ATOM 281 NE ARG A 382 3.504 -3.442 5.903 1.00 3.24 N ATOM 282 CZ ARG A 382 3.450 -2.792 7.062 1.00 3.71 C ATOM 283 NH1 ARG A 382 4.233 -1.744 7.278 1.00 3.88 N ATOM 284 NH2 ARG A 382 2.609 -3.194 8.002 1.00 4.27 N ATOM 0 H ARG A 382 3.892 -4.755 0.445 1.00 2.80 H new ATOM 0 HA ARG A 382 3.068 -6.780 2.311 1.00 2.63 H new ATOM 0 HB2 ARG A 382 3.203 -5.456 4.319 1.00 2.81 H new ATOM 0 HB3 ARG A 382 4.813 -5.576 3.636 1.00 2.81 H new ATOM 0 HG2 ARG A 382 4.626 -3.315 2.695 1.00 2.50 H new ATOM 0 HG3 ARG A 382 2.968 -3.191 3.247 1.00 2.50 H new ATOM 0 HD2 ARG A 382 5.407 -3.517 5.033 1.00 2.97 H new ATOM 0 HD3 ARG A 382 4.535 -2.021 4.762 1.00 2.97 H new ATOM 0 HE ARG A 382 2.865 -4.225 5.763 1.00 3.24 H new ATOM 0 HH11 ARG A 382 4.880 -1.433 6.554 1.00 3.88 H new ATOM 0 HH12 ARG A 382 4.188 -1.249 8.169 1.00 3.88 H new ATOM 0 HH21 ARG A 382 2.006 -3.999 7.836 1.00 4.27 H new ATOM 0 HH22 ARG A 382 2.564 -2.698 8.892 1.00 4.27 H new ATOM 298 N ALA A 383 0.876 -5.418 2.589 1.00 2.12 N ATOM 299 CA ALA A 383 -0.420 -4.789 2.436 1.00 1.86 C ATOM 300 C ALA A 383 -0.727 -3.915 3.633 1.00 1.87 C ATOM 301 O ALA A 383 -0.087 -4.020 4.681 1.00 2.20 O ATOM 302 CB ALA A 383 -1.502 -5.834 2.247 1.00 2.24 C ATOM 0 H ALA A 383 0.900 -6.180 3.266 1.00 2.12 H new ATOM 0 HA ALA A 383 -0.395 -4.160 1.546 1.00 1.86 H new ATOM 0 HB1 ALA A 383 -2.468 -5.341 2.134 1.00 2.24 H new ATOM 0 HB2 ALA A 383 -1.288 -6.422 1.355 1.00 2.24 H new ATOM 0 HB3 ALA A 383 -1.529 -6.491 3.116 1.00 2.24 H new ATOM 308 N TYR A 384 -1.703 -3.044 3.466 1.00 1.86 N ATOM 309 CA TYR A 384 -2.110 -2.133 4.517 1.00 2.28 C ATOM 310 C TYR A 384 -3.612 -2.261 4.744 1.00 2.69 C ATOM 311 O TYR A 384 -4.332 -2.769 3.879 1.00 2.63 O ATOM 312 CB TYR A 384 -1.753 -0.693 4.127 1.00 2.27 C ATOM 313 CG TYR A 384 -0.268 -0.445 3.966 1.00 2.04 C ATOM 314 CD1 TYR A 384 0.510 -0.045 5.045 1.00 2.37 C ATOM 315 CD2 TYR A 384 0.354 -0.601 2.732 1.00 2.15 C ATOM 316 CE1 TYR A 384 1.864 0.196 4.900 1.00 2.31 C ATOM 317 CE2 TYR A 384 1.707 -0.367 2.581 1.00 2.34 C ATOM 318 CZ TYR A 384 2.456 0.033 3.665 1.00 2.17 C ATOM 319 OH TYR A 384 3.800 0.277 3.511 1.00 2.46 O ATOM 0 H TYR A 384 -2.234 -2.948 2.601 1.00 1.86 H new ATOM 0 HA TYR A 384 -1.586 -2.384 5.439 1.00 2.28 H new ATOM 0 HB2 TYR A 384 -2.255 -0.447 3.191 1.00 2.27 H new ATOM 0 HB3 TYR A 384 -2.143 -0.015 4.886 1.00 2.27 H new ATOM 0 HD1 TYR A 384 0.050 0.080 6.014 1.00 2.37 H new ATOM 0 HD2 TYR A 384 -0.230 -0.910 1.878 1.00 2.15 H new ATOM 0 HE1 TYR A 384 2.454 0.510 5.748 1.00 2.31 H new ATOM 0 HE2 TYR A 384 2.175 -0.497 1.617 1.00 2.34 H new ATOM 0 HH TYR A 384 4.026 0.275 2.557 1.00 2.46 H new ATOM 329 N PRO A 385 -4.108 -1.826 5.921 1.00 3.25 N ATOM 330 CA PRO A 385 -5.548 -1.797 6.218 1.00 3.72 C ATOM 331 C PRO A 385 -6.283 -0.761 5.367 1.00 3.86 C ATOM 332 O PRO A 385 -7.505 -0.632 5.434 1.00 4.19 O ATOM 333 CB PRO A 385 -5.604 -1.418 7.702 1.00 4.33 C ATOM 334 CG PRO A 385 -4.319 -0.712 7.965 1.00 4.36 C ATOM 335 CD PRO A 385 -3.303 -1.355 7.065 1.00 3.62 C ATOM 0 HA PRO A 385 -6.033 -2.748 5.998 1.00 3.72 H new ATOM 0 HB2 PRO A 385 -6.459 -0.775 7.914 1.00 4.33 H new ATOM 0 HB3 PRO A 385 -5.706 -2.302 8.332 1.00 4.33 H new ATOM 0 HG2 PRO A 385 -4.409 0.354 7.754 1.00 4.36 H new ATOM 0 HG3 PRO A 385 -4.029 -0.806 9.011 1.00 4.36 H new ATOM 0 HD2 PRO A 385 -2.537 -0.645 6.752 1.00 3.62 H new ATOM 0 HD3 PRO A 385 -2.790 -2.179 7.562 1.00 3.62 H new ATOM 343 N SER A 386 -5.517 -0.032 4.570 1.00 3.73 N ATOM 344 CA SER A 386 -6.052 0.941 3.640 1.00 3.96 C ATOM 345 C SER A 386 -5.054 1.101 2.490 1.00 3.45 C ATOM 346 O SER A 386 -4.243 0.203 2.255 1.00 2.87 O ATOM 347 CB SER A 386 -6.296 2.277 4.357 1.00 4.60 C ATOM 348 OG SER A 386 -7.049 3.173 3.554 1.00 5.22 O ATOM 0 H SER A 386 -4.500 -0.102 4.553 1.00 3.73 H new ATOM 0 HA SER A 386 -7.010 0.605 3.243 1.00 3.96 H new ATOM 0 HB2 SER A 386 -6.823 2.096 5.294 1.00 4.60 H new ATOM 0 HB3 SER A 386 -5.340 2.733 4.613 1.00 4.60 H new ATOM 0 HG SER A 386 -7.187 4.012 4.041 1.00 5.22 H new ATOM 354 N ASP A 387 -5.113 2.218 1.780 1.00 3.74 N ATOM 355 CA ASP A 387 -4.145 2.507 0.720 1.00 3.41 C ATOM 356 C ASP A 387 -2.757 2.663 1.334 1.00 3.00 C ATOM 357 O ASP A 387 -2.633 2.976 2.522 1.00 3.29 O ATOM 358 CB ASP A 387 -4.523 3.798 -0.018 1.00 3.99 C ATOM 359 CG ASP A 387 -5.964 3.816 -0.484 1.00 4.53 C ATOM 360 OD1 ASP A 387 -6.856 4.102 0.348 1.00 5.09 O ATOM 361 OD2 ASP A 387 -6.216 3.566 -1.680 1.00 4.59 O ATOM 0 H ASP A 387 -5.819 2.942 1.915 1.00 3.74 H new ATOM 0 HA ASP A 387 -4.148 1.683 0.007 1.00 3.41 H new ATOM 0 HB2 ASP A 387 -4.350 4.650 0.640 1.00 3.99 H new ATOM 0 HB3 ASP A 387 -3.867 3.922 -0.880 1.00 3.99 H new ATOM 366 N CYS A 388 -1.715 2.443 0.538 1.00 2.47 N ATOM 367 CA CYS A 388 -0.352 2.630 1.014 1.00 2.15 C ATOM 368 C CYS A 388 -0.125 4.099 1.364 1.00 2.66 C ATOM 369 O CYS A 388 -0.458 4.986 0.581 1.00 2.92 O ATOM 370 CB CYS A 388 0.674 2.169 -0.035 1.00 1.60 C ATOM 371 SG CYS A 388 2.384 2.553 0.423 1.00 1.51 S ATOM 0 H CYS A 388 -1.789 2.137 -0.432 1.00 2.47 H new ATOM 0 HA CYS A 388 -0.214 2.019 1.906 1.00 2.15 H new ATOM 0 HB2 CYS A 388 0.577 1.093 -0.181 1.00 1.60 H new ATOM 0 HB3 CYS A 388 0.445 2.642 -0.990 1.00 1.60 H new ATOM 0 HG CYS A 388 3.143 2.473 -0.629 1.00 1.51 H new ATOM 376 N PRO A 389 0.440 4.378 2.552 1.00 2.96 N ATOM 377 CA PRO A 389 0.668 5.752 3.028 1.00 3.57 C ATOM 378 C PRO A 389 1.652 6.528 2.153 1.00 3.52 C ATOM 379 O PRO A 389 1.813 7.739 2.307 1.00 4.04 O ATOM 380 CB PRO A 389 1.244 5.559 4.436 1.00 3.90 C ATOM 381 CG PRO A 389 1.783 4.172 4.447 1.00 3.60 C ATOM 382 CD PRO A 389 0.893 3.378 3.535 1.00 2.92 C ATOM 0 HA PRO A 389 -0.251 6.338 3.004 1.00 3.57 H new ATOM 0 HB2 PRO A 389 2.027 6.288 4.645 1.00 3.90 H new ATOM 0 HB3 PRO A 389 0.475 5.689 5.198 1.00 3.90 H new ATOM 0 HG2 PRO A 389 2.816 4.152 4.100 1.00 3.60 H new ATOM 0 HG3 PRO A 389 1.777 3.759 5.456 1.00 3.60 H new ATOM 0 HD2 PRO A 389 1.433 2.560 3.058 1.00 2.92 H new ATOM 0 HD3 PRO A 389 0.056 2.936 4.074 1.00 2.92 H new ATOM 390 N GLU A 390 2.315 5.831 1.242 1.00 3.00 N ATOM 391 CA GLU A 390 3.252 6.466 0.331 1.00 3.02 C ATOM 392 C GLU A 390 2.765 6.315 -1.110 1.00 2.79 C ATOM 393 O GLU A 390 2.507 7.301 -1.798 1.00 3.12 O ATOM 394 CB GLU A 390 4.645 5.845 0.505 1.00 2.87 C ATOM 395 CG GLU A 390 5.802 6.753 0.101 1.00 3.42 C ATOM 396 CD GLU A 390 6.020 6.837 -1.396 1.00 3.53 C ATOM 397 OE1 GLU A 390 5.425 7.723 -2.041 1.00 3.98 O ATOM 398 OE2 GLU A 390 6.807 6.027 -1.930 1.00 3.63 O ATOM 0 H GLU A 390 2.220 4.823 1.115 1.00 3.00 H new ATOM 0 HA GLU A 390 3.315 7.530 0.560 1.00 3.02 H new ATOM 0 HB2 GLU A 390 4.773 5.559 1.549 1.00 2.87 H new ATOM 0 HB3 GLU A 390 4.696 4.930 -0.085 1.00 2.87 H new ATOM 0 HG2 GLU A 390 5.618 7.755 0.489 1.00 3.42 H new ATOM 0 HG3 GLU A 390 6.716 6.392 0.572 1.00 3.42 H new ATOM 405 N HIS A 391 2.597 5.070 -1.539 1.00 2.46 N ATOM 406 CA HIS A 391 2.270 4.769 -2.932 1.00 2.55 C ATOM 407 C HIS A 391 0.775 4.876 -3.208 1.00 2.98 C ATOM 408 O HIS A 391 0.354 4.923 -4.361 1.00 3.51 O ATOM 409 CB HIS A 391 2.755 3.364 -3.296 1.00 2.20 C ATOM 410 CG HIS A 391 4.237 3.197 -3.190 1.00 2.05 C ATOM 411 ND1 HIS A 391 4.820 2.641 -2.073 1.00 1.77 N ATOM 412 CD2 HIS A 391 5.199 3.536 -4.077 1.00 2.40 C ATOM 413 CE1 HIS A 391 6.120 2.663 -2.309 1.00 2.10 C ATOM 414 NE2 HIS A 391 6.394 3.196 -3.510 1.00 2.43 N ATOM 0 H HIS A 391 2.682 4.248 -0.941 1.00 2.46 H new ATOM 0 HA HIS A 391 2.779 5.510 -3.548 1.00 2.55 H new ATOM 0 HB2 HIS A 391 2.268 2.640 -2.643 1.00 2.20 H new ATOM 0 HB3 HIS A 391 2.444 3.134 -4.315 1.00 2.20 H new ATOM 0 HD2 HIS A 391 5.051 3.988 -5.047 1.00 2.40 H new ATOM 0 HE1 HIS A 391 6.868 2.298 -1.621 1.00 2.10 H new ATOM 0 HE2 HIS A 391 7.319 3.323 -3.921 1.00 2.43 H new