USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 116 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 10 CYS SG : rot 148:sc= 2.9 USER MOD Set 1.2: A 13 CYS SG : rot -35:sc= 1.88 USER MOD Set 1.3: A 15 SER OG : rot 66:sc= 1.3 USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.271 K(o=3.6,f=1.1) USER MOD Set 1.5: A 30 HIS : no HE2:sc= -2.75! K(o=3.6!,f=2.1) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.00216 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= -0.0412 (180deg=-0.335) USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 9 -4.535 2.307 1.352 1.00 0.00 N ATOM 107 CA VAL A 9 -3.448 2.812 0.538 1.00 0.00 C ATOM 108 C VAL A 9 -2.112 2.403 1.152 1.00 0.00 C ATOM 109 O VAL A 9 -1.982 2.313 2.378 1.00 0.00 O ATOM 110 CB VAL A 9 -3.504 4.352 0.395 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.117 5.042 1.689 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.627 4.821 -0.751 1.00 0.00 C ATOM 0 HA VAL A 9 -3.550 2.380 -0.457 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.535 4.626 0.169 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.167 6.122 1.554 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.804 4.743 2.480 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.101 4.757 1.964 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.683 5.907 -0.831 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.595 4.524 -0.565 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.972 4.370 -1.681 1.00 0.00 H new ATOM 122 N CYS A 10 -1.156 2.082 0.296 1.00 0.00 N ATOM 123 CA CYS A 10 0.139 1.610 0.731 1.00 0.00 C ATOM 124 C CYS A 10 0.806 2.598 1.668 1.00 0.00 C ATOM 125 O CYS A 10 0.830 3.806 1.424 1.00 0.00 O ATOM 126 CB CYS A 10 1.038 1.359 -0.471 1.00 0.00 C ATOM 127 SG CYS A 10 2.741 0.850 -0.058 1.00 0.00 S ATOM 0 H CYS A 10 -1.260 2.143 -0.717 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.015 0.677 1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.584 0.587 -1.092 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.081 2.268 -1.071 1.00 0.00 H new ATOM 0 HG CYS A 10 3.188 0.045 -0.976 1.00 0.00 H new ATOM 131 N ARG A 11 1.396 2.046 2.705 1.00 0.00 N ATOM 132 CA ARG A 11 2.147 2.808 3.677 1.00 0.00 C ATOM 133 C ARG A 11 3.398 3.424 3.051 1.00 0.00 C ATOM 134 O ARG A 11 3.814 4.519 3.437 1.00 0.00 O ATOM 135 CB ARG A 11 2.513 1.911 4.868 1.00 0.00 C ATOM 136 CG ARG A 11 3.283 0.651 4.490 1.00 0.00 C ATOM 137 CD ARG A 11 3.520 -0.252 5.697 1.00 0.00 C ATOM 138 NE ARG A 11 4.325 0.396 6.733 1.00 0.00 N ATOM 139 CZ ARG A 11 4.638 -0.172 7.898 1.00 0.00 C ATOM 140 NH1 ARG A 11 4.219 -1.401 8.181 1.00 0.00 N ATOM 141 NH2 ARG A 11 5.383 0.488 8.778 1.00 0.00 N ATOM 0 H ARG A 11 1.367 1.045 2.899 1.00 0.00 H new ATOM 0 HA ARG A 11 1.524 3.629 4.032 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.109 2.489 5.574 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.598 1.622 5.385 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.730 0.102 3.728 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.241 0.929 4.050 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.560 -0.547 6.120 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.019 -1.165 5.371 1.00 0.00 H new ATOM 0 HE ARG A 11 4.668 1.340 6.553 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.654 -1.916 7.505 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.462 -1.830 9.074 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.715 1.428 8.562 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.623 0.055 9.670 1.00 0.00 H new ATOM 152 N ILE A 12 4.039 2.702 2.134 1.00 0.00 N ATOM 153 CA ILE A 12 5.282 3.184 1.542 1.00 0.00 C ATOM 154 C ILE A 12 5.031 4.041 0.305 1.00 0.00 C ATOM 155 O ILE A 12 5.413 5.212 0.275 1.00 0.00 O ATOM 156 CB ILE A 12 6.230 2.030 1.167 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.452 1.103 2.368 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.561 2.585 0.672 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.025 1.800 3.583 1.00 0.00 C ATOM 0 H ILE A 12 3.723 1.795 1.790 1.00 0.00 H new ATOM 0 HA ILE A 12 5.756 3.797 2.309 1.00 0.00 H new ATOM 0 HB ILE A 12 5.771 1.450 0.366 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.502 0.643 2.640 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.124 0.297 2.073 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.224 1.761 0.410 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.391 3.208 -0.206 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.021 3.184 1.458 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.153 1.078 4.390 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.991 2.237 3.330 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.344 2.588 3.905 1.00 0.00 H new ATOM 170 N CYS A 13 4.317 3.499 -0.681 1.00 0.00 N ATOM 171 CA CYS A 13 3.964 4.293 -1.844 1.00 0.00 C ATOM 172 C CYS A 13 2.570 4.887 -1.663 1.00 0.00 C ATOM 173 O CYS A 13 2.285 5.479 -0.623 1.00 0.00 O ATOM 174 CB CYS A 13 4.128 3.514 -3.183 1.00 0.00 C ATOM 175 SG CYS A 13 3.066 2.047 -3.464 1.00 0.00 S ATOM 0 H CYS A 13 3.981 2.536 -0.695 1.00 0.00 H new ATOM 0 HA CYS A 13 4.673 5.118 -1.919 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.952 4.214 -4.000 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.167 3.193 -3.257 1.00 0.00 H new ATOM 0 HG CYS A 13 2.880 1.424 -2.338 1.00 0.00 H new ATOM 179 N LEU A 14 1.710 4.697 -2.645 1.00 0.00 N ATOM 180 CA LEU A 14 0.334 5.178 -2.591 1.00 0.00 C ATOM 181 C LEU A 14 -0.551 4.313 -3.469 1.00 0.00 C ATOM 182 O LEU A 14 -1.558 4.772 -4.010 1.00 0.00 O ATOM 183 CB LEU A 14 0.235 6.641 -3.046 1.00 0.00 C ATOM 184 CG LEU A 14 0.796 7.683 -2.075 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.737 9.071 -2.691 1.00 0.00 C ATOM 186 CD2 LEU A 14 0.017 7.653 -0.769 1.00 0.00 C ATOM 0 H LEU A 14 1.942 4.204 -3.507 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.002 5.118 -1.556 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.757 6.741 -3.998 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.814 6.873 -3.232 1.00 0.00 H new ATOM 0 HG LEU A 14 1.839 7.441 -1.869 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.140 9.799 -1.987 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.327 9.088 -3.607 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.298 9.323 -2.921 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.424 8.398 -0.085 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.032 7.876 -0.966 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.100 6.664 -0.319 1.00 0.00 H new ATOM 197 N SER A 15 -0.246 3.029 -3.490 1.00 0.00 N ATOM 198 CA SER A 15 -1.096 2.070 -4.162 1.00 0.00 C ATOM 199 C SER A 15 -2.234 1.663 -3.230 1.00 0.00 C ATOM 200 O SER A 15 -1.992 1.158 -2.137 1.00 0.00 O ATOM 201 CB SER A 15 -0.274 0.846 -4.568 1.00 0.00 C ATOM 202 OG SER A 15 0.839 1.221 -5.365 1.00 0.00 O ATOM 0 H SER A 15 0.583 2.629 -3.050 1.00 0.00 H new ATOM 0 HA SER A 15 -1.517 2.519 -5.061 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.073 0.324 -3.676 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.903 0.148 -5.121 1.00 0.00 H new ATOM 0 HG SER A 15 1.460 1.756 -4.828 1.00 0.00 H new ATOM 207 N ALA A 16 -3.467 1.862 -3.663 1.00 0.00 N ATOM 208 CA ALA A 16 -4.618 1.481 -2.859 1.00 0.00 C ATOM 209 C ALA A 16 -5.044 0.049 -3.177 1.00 0.00 C ATOM 210 O ALA A 16 -5.104 -0.341 -4.345 1.00 0.00 O ATOM 211 CB ALA A 16 -5.764 2.454 -3.078 1.00 0.00 C ATOM 0 H ALA A 16 -3.698 2.283 -4.563 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.337 1.522 -1.807 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.617 2.154 -2.469 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.449 3.458 -2.792 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.049 2.449 -4.130 1.00 0.00 H new ATOM 217 N PHE A 17 -5.332 -0.734 -2.150 1.00 0.00 N ATOM 218 CA PHE A 17 -5.748 -2.119 -2.343 1.00 0.00 C ATOM 219 C PHE A 17 -7.076 -2.373 -1.658 1.00 0.00 C ATOM 220 O PHE A 17 -7.389 -1.746 -0.657 1.00 0.00 O ATOM 221 CB PHE A 17 -4.708 -3.116 -1.811 1.00 0.00 C ATOM 222 CG PHE A 17 -3.358 -3.025 -2.470 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.526 -1.943 -2.244 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.926 -4.023 -3.331 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.294 -1.857 -2.861 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.694 -3.942 -3.950 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.877 -2.857 -3.713 1.00 0.00 C ATOM 0 H PHE A 17 -5.286 -0.438 -1.175 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.847 -2.272 -3.418 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.586 -2.957 -0.740 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.094 -4.127 -1.941 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.844 -1.156 -1.577 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.562 -4.875 -3.520 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.656 -1.005 -2.676 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.371 -4.727 -4.618 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.088 -2.791 -4.194 1.00 0.00 H new ATOM 236 N THR A 18 -7.856 -3.291 -2.205 1.00 0.00 N ATOM 237 CA THR A 18 -9.147 -3.632 -1.636 1.00 0.00 C ATOM 238 C THR A 18 -9.005 -4.262 -0.249 1.00 0.00 C ATOM 239 O THR A 18 -9.757 -3.947 0.667 1.00 0.00 O ATOM 240 CB THR A 18 -9.911 -4.596 -2.554 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.064 -5.701 -2.908 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.394 -3.891 -3.810 1.00 0.00 C ATOM 0 H THR A 18 -7.615 -3.815 -3.046 1.00 0.00 H new ATOM 0 HA THR A 18 -9.707 -2.702 -1.539 1.00 0.00 H new ATOM 0 HB THR A 18 -10.784 -4.963 -2.015 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.555 -6.315 -3.493 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.932 -4.599 -4.441 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.059 -3.072 -3.535 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.538 -3.495 -4.357 1.00 0.00 H new ATOM 250 N THR A 19 -8.087 -5.203 -0.114 1.00 0.00 N ATOM 251 CA THR A 19 -7.924 -5.914 1.142 1.00 0.00 C ATOM 252 C THR A 19 -6.536 -5.704 1.716 1.00 0.00 C ATOM 253 O THR A 19 -5.553 -5.596 0.974 1.00 0.00 O ATOM 254 CB THR A 19 -8.184 -7.424 0.987 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.235 -8.004 0.087 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.589 -7.683 0.474 1.00 0.00 C ATOM 0 H THR A 19 -7.447 -5.491 -0.854 1.00 0.00 H new ATOM 0 HA THR A 19 -8.665 -5.502 1.828 1.00 0.00 H new ATOM 0 HB THR A 19 -8.078 -7.883 1.970 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.411 -8.964 -0.000 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.747 -8.757 0.373 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.314 -7.274 1.177 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.716 -7.205 -0.497 1.00 0.00 H new ATOM 346 N HIS A 26 2.138 -6.980 -1.154 1.00 0.00 N ATOM 347 CA HIS A 26 2.698 -5.874 -1.922 1.00 0.00 C ATOM 348 C HIS A 26 3.949 -5.305 -1.248 1.00 0.00 C ATOM 349 O HIS A 26 4.869 -4.848 -1.920 1.00 0.00 O ATOM 350 CB HIS A 26 1.638 -4.770 -2.057 1.00 0.00 C ATOM 351 CG HIS A 26 2.183 -3.448 -2.523 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.576 -3.148 -3.816 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.486 -2.359 -1.782 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.097 -1.906 -3.801 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.057 -1.394 -2.586 1.00 0.00 N ATOM 0 HA HIS A 26 2.985 -6.245 -2.906 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.871 -5.101 -2.757 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.150 -4.630 -1.092 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.487 -3.756 -4.630 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.308 -2.259 -0.721 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.494 -1.398 -4.667 1.00 0.00 H new ATOM 362 N LEU A 27 3.881 -5.179 0.072 1.00 0.00 N ATOM 363 CA LEU A 27 4.900 -4.476 0.851 1.00 0.00 C ATOM 364 C LEU A 27 6.327 -4.909 0.497 1.00 0.00 C ATOM 365 O LEU A 27 7.249 -4.091 0.529 1.00 0.00 O ATOM 366 CB LEU A 27 4.649 -4.688 2.347 1.00 0.00 C ATOM 367 CG LEU A 27 5.590 -3.921 3.273 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.453 -2.425 3.038 1.00 0.00 C ATOM 369 CD2 LEU A 27 5.302 -4.263 4.727 1.00 0.00 C ATOM 0 H LEU A 27 3.120 -5.560 0.634 1.00 0.00 H new ATOM 0 HA LEU A 27 4.817 -3.418 0.601 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.623 -4.396 2.573 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.734 -5.752 2.567 1.00 0.00 H new ATOM 0 HG LEU A 27 6.616 -4.215 3.050 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.129 -1.889 3.704 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.705 -2.195 2.003 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.427 -2.118 3.238 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.982 -3.707 5.373 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.273 -3.995 4.967 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.444 -5.332 4.884 1.00 0.00 H new ATOM 380 N LYS A 28 6.512 -6.201 0.231 1.00 0.00 N ATOM 381 CA LYS A 28 7.840 -6.758 -0.040 1.00 0.00 C ATOM 382 C LYS A 28 8.572 -6.002 -1.155 1.00 0.00 C ATOM 383 O LYS A 28 9.804 -5.965 -1.171 1.00 0.00 O ATOM 384 CB LYS A 28 7.751 -8.247 -0.401 1.00 0.00 C ATOM 385 CG LYS A 28 7.023 -8.525 -1.705 1.00 0.00 C ATOM 386 CD LYS A 28 7.006 -10.012 -2.025 1.00 0.00 C ATOM 387 CE LYS A 28 6.331 -10.288 -3.358 1.00 0.00 C ATOM 388 NZ LYS A 28 7.022 -9.596 -4.480 1.00 0.00 N ATOM 0 H LYS A 28 5.757 -6.886 0.197 1.00 0.00 H new ATOM 0 HA LYS A 28 8.415 -6.643 0.879 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.760 -8.655 -0.466 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.244 -8.776 0.406 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.000 -8.154 -1.639 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.507 -7.982 -2.517 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.027 -10.392 -2.048 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.484 -10.549 -1.234 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.320 -11.362 -3.545 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.292 -9.961 -3.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.704 -9.998 -5.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.796 -8.581 -4.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.050 -9.724 -4.387 1.00 0.00 H new ATOM 398 N VAL A 29 7.824 -5.472 -2.127 1.00 0.00 N ATOM 399 CA VAL A 29 8.430 -4.807 -3.280 1.00 0.00 C ATOM 400 C VAL A 29 9.356 -3.674 -2.847 1.00 0.00 C ATOM 401 O VAL A 29 10.351 -3.392 -3.509 1.00 0.00 O ATOM 402 CB VAL A 29 7.383 -4.244 -4.278 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.434 -5.336 -4.744 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.611 -3.070 -3.693 1.00 0.00 C ATOM 0 H VAL A 29 6.804 -5.491 -2.137 1.00 0.00 H new ATOM 0 HA VAL A 29 9.003 -5.581 -3.790 1.00 0.00 H new ATOM 0 HB VAL A 29 7.932 -3.872 -5.143 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.710 -4.916 -5.442 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.001 -6.124 -5.240 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.909 -5.753 -3.885 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.890 -2.708 -4.425 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.085 -3.392 -2.794 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.305 -2.268 -3.440 1.00 0.00 H new ATOM 414 N HIS A 30 8.988 -2.987 -1.774 1.00 0.00 N ATOM 415 CA HIS A 30 9.738 -1.830 -1.300 1.00 0.00 C ATOM 416 C HIS A 30 11.001 -2.227 -0.545 1.00 0.00 C ATOM 417 O HIS A 30 11.372 -1.578 0.434 1.00 0.00 O ATOM 418 CB HIS A 30 8.851 -0.970 -0.405 1.00 0.00 C ATOM 419 CG HIS A 30 7.677 -0.366 -1.115 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.784 0.532 -2.155 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.348 -0.529 -0.900 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.541 0.884 -2.522 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.639 0.269 -1.788 1.00 0.00 N ATOM 0 H HIS A 30 8.168 -3.213 -1.211 1.00 0.00 H new ATOM 0 HA HIS A 30 10.048 -1.262 -2.177 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.489 -1.579 0.423 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.453 -0.170 0.026 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.652 0.869 -2.571 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.910 -1.177 -0.155 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.312 1.580 -3.315 1.00 0.00 H new