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 157:sc= 1.81 USER MOD Set 1.2: A 13 CYS SG : rot -38:sc= 2.08 USER MOD Set 1.3: A 15 SER OG : rot 69:sc= 1.32 USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.389 K(o=3.7,f=1.4) USER MOD Set 1.5: A 30 HIS : no HE2:sc= -1.94 K(o=3.7,f=1.9) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0657 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -171:sc=-0.00175 (180deg=-0.0811) USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 9 -4.412 2.195 1.487 1.00 0.00 N ATOM 107 CA VAL A 9 -3.411 2.708 0.573 1.00 0.00 C ATOM 108 C VAL A 9 -2.021 2.453 1.138 1.00 0.00 C ATOM 109 O VAL A 9 -1.800 2.556 2.349 1.00 0.00 O ATOM 110 CB VAL A 9 -3.595 4.219 0.291 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.245 5.052 1.511 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.773 4.650 -0.911 1.00 0.00 C ATOM 0 HA VAL A 9 -3.531 2.183 -0.374 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.647 4.389 0.062 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.384 6.109 1.282 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.894 4.772 2.341 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.206 4.874 1.787 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.919 5.715 -1.089 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.718 4.456 -0.719 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.091 4.089 -1.790 1.00 0.00 H new ATOM 122 N CYS A 10 -1.116 2.047 0.269 1.00 0.00 N ATOM 123 CA CYS A 10 0.223 1.699 0.674 1.00 0.00 C ATOM 124 C CYS A 10 0.910 2.864 1.365 1.00 0.00 C ATOM 125 O CYS A 10 0.789 4.018 0.953 1.00 0.00 O ATOM 126 CB CYS A 10 1.028 1.268 -0.534 1.00 0.00 C ATOM 127 SG CYS A 10 2.752 0.845 -0.161 1.00 0.00 S ATOM 0 H CYS A 10 -1.291 1.951 -0.731 1.00 0.00 H new ATOM 0 HA CYS A 10 0.160 0.875 1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.544 0.405 -0.991 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.013 2.070 -1.272 1.00 0.00 H new ATOM 0 HG CYS A 10 3.212 0.049 -1.080 1.00 0.00 H new ATOM 131 N ARG A 11 1.584 2.542 2.447 1.00 0.00 N ATOM 132 CA ARG A 11 2.265 3.529 3.257 1.00 0.00 C ATOM 133 C ARG A 11 3.495 4.054 2.541 1.00 0.00 C ATOM 134 O ARG A 11 3.853 5.226 2.676 1.00 0.00 O ATOM 135 CB ARG A 11 2.668 2.908 4.589 1.00 0.00 C ATOM 136 CG ARG A 11 1.515 2.191 5.251 1.00 0.00 C ATOM 137 CD ARG A 11 1.889 1.612 6.602 1.00 0.00 C ATOM 138 NE ARG A 11 0.773 0.882 7.210 1.00 0.00 N ATOM 139 CZ ARG A 11 -0.406 1.429 7.532 1.00 0.00 C ATOM 140 NH1 ARG A 11 -0.615 2.730 7.367 1.00 0.00 N ATOM 141 NH2 ARG A 11 -1.370 0.672 8.041 1.00 0.00 N ATOM 0 H ARG A 11 1.676 1.586 2.791 1.00 0.00 H new ATOM 0 HA ARG A 11 1.586 4.363 3.434 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.487 2.207 4.429 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.041 3.687 5.254 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.683 2.884 5.374 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.168 1.389 4.599 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.741 0.942 6.487 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.203 2.416 7.268 1.00 0.00 H new ATOM 0 HE ARG A 11 0.903 -0.111 7.401 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.126 3.322 6.992 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.517 3.137 7.615 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.212 -0.325 8.186 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.269 1.087 8.287 1.00 0.00 H new ATOM 152 N ILE A 12 4.213 3.154 1.880 1.00 0.00 N ATOM 153 CA ILE A 12 5.479 3.517 1.272 1.00 0.00 C ATOM 154 C ILE A 12 5.271 4.240 -0.051 1.00 0.00 C ATOM 155 O ILE A 12 5.714 5.376 -0.214 1.00 0.00 O ATOM 156 CB ILE A 12 6.396 2.300 1.049 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.598 1.525 2.356 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.742 2.756 0.496 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.229 2.342 3.467 1.00 0.00 C ATOM 0 H ILE A 12 3.941 2.179 1.754 1.00 0.00 H new ATOM 0 HA ILE A 12 5.970 4.187 1.977 1.00 0.00 H new ATOM 0 HB ILE A 12 5.920 1.636 0.327 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.633 1.151 2.697 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.225 0.656 2.158 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.384 1.889 0.341 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.590 3.269 -0.454 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.215 3.436 1.204 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.338 1.723 4.357 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.210 2.694 3.148 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.593 3.197 3.696 1.00 0.00 H new ATOM 170 N CYS A 13 4.473 3.659 -0.942 1.00 0.00 N ATOM 171 CA CYS A 13 4.097 4.376 -2.143 1.00 0.00 C ATOM 172 C CYS A 13 2.735 5.028 -1.922 1.00 0.00 C ATOM 173 O CYS A 13 2.542 5.710 -0.917 1.00 0.00 O ATOM 174 CB CYS A 13 4.165 3.500 -3.426 1.00 0.00 C ATOM 175 SG CYS A 13 3.012 2.086 -3.566 1.00 0.00 S ATOM 0 H CYS A 13 4.086 2.719 -0.855 1.00 0.00 H new ATOM 0 HA CYS A 13 4.830 5.161 -2.328 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.999 4.152 -4.284 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.180 3.112 -3.512 1.00 0.00 H new ATOM 0 HG CYS A 13 2.871 1.524 -2.402 1.00 0.00 H new ATOM 179 N LEU A 14 1.790 4.744 -2.795 1.00 0.00 N ATOM 180 CA LEU A 14 0.415 5.225 -2.659 1.00 0.00 C ATOM 181 C LEU A 14 -0.521 4.372 -3.493 1.00 0.00 C ATOM 182 O LEU A 14 -1.504 4.861 -4.051 1.00 0.00 O ATOM 183 CB LEU A 14 0.276 6.697 -3.076 1.00 0.00 C ATOM 184 CG LEU A 14 0.830 7.729 -2.091 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.717 9.129 -2.669 1.00 0.00 C ATOM 186 CD2 LEU A 14 0.092 7.644 -0.763 1.00 0.00 C ATOM 0 H LEU A 14 1.947 4.172 -3.625 1.00 0.00 H new ATOM 0 HA LEU A 14 0.148 5.148 -1.605 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.779 6.832 -4.034 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.781 6.910 -3.238 1.00 0.00 H new ATOM 0 HG LEU A 14 1.884 7.510 -1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.115 9.850 -1.956 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.284 9.186 -3.598 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.330 9.357 -2.869 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.498 8.384 -0.073 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.968 7.840 -0.923 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.217 6.647 -0.340 1.00 0.00 H new ATOM 197 N SER A 15 -0.268 3.076 -3.491 1.00 0.00 N ATOM 198 CA SER A 15 -1.152 2.136 -4.151 1.00 0.00 C ATOM 199 C SER A 15 -2.243 1.679 -3.182 1.00 0.00 C ATOM 200 O SER A 15 -1.943 1.117 -2.134 1.00 0.00 O ATOM 201 CB SER A 15 -0.337 0.943 -4.645 1.00 0.00 C ATOM 202 OG SER A 15 0.741 1.371 -5.465 1.00 0.00 O ATOM 0 H SER A 15 0.542 2.652 -3.040 1.00 0.00 H new ATOM 0 HA SER A 15 -1.631 2.617 -5.004 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.049 0.383 -3.793 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.980 0.266 -5.207 1.00 0.00 H new ATOM 0 HG SER A 15 1.398 1.850 -4.918 1.00 0.00 H new ATOM 207 N ALA A 16 -3.498 1.905 -3.530 1.00 0.00 N ATOM 208 CA ALA A 16 -4.604 1.484 -2.680 1.00 0.00 C ATOM 209 C ALA A 16 -5.024 0.055 -3.005 1.00 0.00 C ATOM 210 O ALA A 16 -5.215 -0.288 -4.174 1.00 0.00 O ATOM 211 CB ALA A 16 -5.781 2.438 -2.820 1.00 0.00 C ATOM 0 H ALA A 16 -3.778 2.375 -4.391 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.266 1.509 -1.644 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.597 2.106 -2.177 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.473 3.442 -2.527 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.118 2.451 -3.857 1.00 0.00 H new ATOM 217 N PHE A 17 -5.200 -0.762 -1.976 1.00 0.00 N ATOM 218 CA PHE A 17 -5.638 -2.142 -2.160 1.00 0.00 C ATOM 219 C PHE A 17 -6.901 -2.406 -1.354 1.00 0.00 C ATOM 220 O PHE A 17 -7.100 -1.815 -0.304 1.00 0.00 O ATOM 221 CB PHE A 17 -4.551 -3.152 -1.760 1.00 0.00 C ATOM 222 CG PHE A 17 -3.278 -3.048 -2.559 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.426 -1.966 -2.409 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.948 -4.030 -3.478 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.271 -1.871 -3.158 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.792 -3.940 -4.228 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.953 -2.857 -4.069 1.00 0.00 C ATOM 0 H PHE A 17 -5.047 -0.495 -1.004 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.843 -2.275 -3.222 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.315 -3.014 -0.705 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.952 -4.160 -1.868 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.668 -1.189 -1.699 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.604 -4.878 -3.610 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.615 -1.023 -3.031 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.545 -4.716 -4.938 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.050 -2.781 -4.656 1.00 0.00 H new ATOM 236 N THR A 18 -7.789 -3.230 -1.892 1.00 0.00 N ATOM 237 CA THR A 18 -9.071 -3.499 -1.252 1.00 0.00 C ATOM 238 C THR A 18 -8.911 -4.252 0.073 1.00 0.00 C ATOM 239 O THR A 18 -9.436 -3.842 1.106 1.00 0.00 O ATOM 240 CB THR A 18 -9.978 -4.311 -2.188 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.292 -5.498 -2.614 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.381 -3.488 -3.401 1.00 0.00 C ATOM 0 H THR A 18 -7.646 -3.725 -2.772 1.00 0.00 H new ATOM 0 HA THR A 18 -9.526 -2.532 -1.039 1.00 0.00 H new ATOM 0 HB THR A 18 -10.881 -4.585 -1.643 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.873 -6.016 -3.210 1.00 0.00 H new ATOM 0 HG21 THR A 18 -11.023 -4.085 -4.049 1.00 0.00 H new ATOM 0 HG22 THR A 18 -10.921 -2.599 -3.075 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.488 -3.189 -3.951 1.00 0.00 H new ATOM 250 N THR A 19 -8.194 -5.361 0.036 1.00 0.00 N ATOM 251 CA THR A 19 -7.972 -6.165 1.227 1.00 0.00 C ATOM 252 C THR A 19 -6.587 -5.924 1.793 1.00 0.00 C ATOM 253 O THR A 19 -5.635 -5.672 1.046 1.00 0.00 O ATOM 254 CB THR A 19 -8.148 -7.671 0.950 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.204 -8.107 -0.033 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.562 -7.970 0.479 1.00 0.00 C ATOM 0 H THR A 19 -7.754 -5.727 -0.808 1.00 0.00 H new ATOM 0 HA THR A 19 -8.724 -5.857 1.954 1.00 0.00 H new ATOM 0 HB THR A 19 -7.970 -8.212 1.879 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.324 -9.065 -0.199 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.664 -9.039 0.289 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.273 -7.668 1.248 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.764 -7.418 -0.439 1.00 0.00 H new ATOM 346 N HIS A 26 2.009 -6.960 -1.322 1.00 0.00 N ATOM 347 CA HIS A 26 2.586 -5.821 -2.024 1.00 0.00 C ATOM 348 C HIS A 26 3.814 -5.266 -1.290 1.00 0.00 C ATOM 349 O HIS A 26 4.764 -4.808 -1.920 1.00 0.00 O ATOM 350 CB HIS A 26 1.523 -4.725 -2.149 1.00 0.00 C ATOM 351 CG HIS A 26 2.062 -3.411 -2.618 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.436 -3.124 -3.914 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.397 -2.331 -1.883 1.00 0.00 C ATOM 354 CE1 HIS A 26 2.985 -1.895 -3.909 1.00 0.00 C ATOM 355 NE2 HIS A 26 2.978 -1.381 -2.692 1.00 0.00 N ATOM 0 HA HIS A 26 2.911 -6.153 -3.010 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.751 -5.058 -2.842 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.043 -4.585 -1.180 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.318 -3.730 -4.726 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.234 -2.227 -0.820 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.378 -1.396 -4.782 1.00 0.00 H new ATOM 362 N LEU A 27 3.684 -5.134 0.024 1.00 0.00 N ATOM 363 CA LEU A 27 4.659 -4.421 0.853 1.00 0.00 C ATOM 364 C LEU A 27 6.106 -4.880 0.618 1.00 0.00 C ATOM 365 O LEU A 27 7.037 -4.074 0.735 1.00 0.00 O ATOM 366 CB LEU A 27 4.290 -4.577 2.330 1.00 0.00 C ATOM 367 CG LEU A 27 5.151 -3.773 3.302 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.025 -2.284 3.014 1.00 0.00 C ATOM 369 CD2 LEU A 27 4.756 -4.079 4.739 1.00 0.00 C ATOM 0 H LEU A 27 2.899 -5.518 0.550 1.00 0.00 H new ATOM 0 HA LEU A 27 4.617 -3.371 0.562 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.249 -4.282 2.461 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.358 -5.632 2.596 1.00 0.00 H new ATOM 0 HG LEU A 27 6.193 -4.062 3.165 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.644 -1.724 3.715 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.356 -2.081 1.995 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.985 -1.979 3.125 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.379 -3.498 5.419 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.709 -3.817 4.892 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.897 -5.142 4.937 1.00 0.00 H new ATOM 380 N LYS A 28 6.297 -6.176 0.386 1.00 0.00 N ATOM 381 CA LYS A 28 7.638 -6.754 0.255 1.00 0.00 C ATOM 382 C LYS A 28 8.486 -6.039 -0.800 1.00 0.00 C ATOM 383 O LYS A 28 9.709 -6.006 -0.692 1.00 0.00 O ATOM 384 CB LYS A 28 7.564 -8.258 -0.046 1.00 0.00 C ATOM 385 CG LYS A 28 6.870 -8.615 -1.352 1.00 0.00 C ATOM 386 CD LYS A 28 6.781 -10.125 -1.539 1.00 0.00 C ATOM 387 CE LYS A 28 8.154 -10.774 -1.673 1.00 0.00 C ATOM 388 NZ LYS A 28 8.844 -10.357 -2.924 1.00 0.00 N ATOM 0 H LYS A 28 5.539 -6.851 0.284 1.00 0.00 H new ATOM 0 HA LYS A 28 8.132 -6.611 1.216 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.577 -8.660 -0.068 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.042 -8.753 0.773 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.868 -8.186 -1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.414 -8.175 -2.187 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.256 -10.563 -0.691 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.190 -10.344 -2.428 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.768 -10.506 -0.813 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.046 -11.859 -1.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.701 -10.931 -3.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.207 -10.495 -3.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.107 -9.353 -2.857 1.00 0.00 H new ATOM 398 N VAL A 29 7.848 -5.500 -1.834 1.00 0.00 N ATOM 399 CA VAL A 29 8.584 -4.833 -2.906 1.00 0.00 C ATOM 400 C VAL A 29 9.437 -3.679 -2.372 1.00 0.00 C ATOM 401 O VAL A 29 10.528 -3.428 -2.870 1.00 0.00 O ATOM 402 CB VAL A 29 7.660 -4.307 -4.030 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.868 -5.443 -4.646 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.731 -3.211 -3.530 1.00 0.00 C ATOM 0 H VAL A 29 6.835 -5.510 -1.954 1.00 0.00 H new ATOM 0 HA VAL A 29 9.235 -5.596 -3.332 1.00 0.00 H new ATOM 0 HB VAL A 29 8.296 -3.869 -4.800 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.224 -5.052 -5.434 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.554 -6.178 -5.068 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.255 -5.917 -3.879 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.099 -2.868 -4.349 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.105 -3.602 -2.728 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.322 -2.376 -3.154 1.00 0.00 H new ATOM 414 N HIS A 30 8.931 -2.962 -1.376 1.00 0.00 N ATOM 415 CA HIS A 30 9.642 -1.808 -0.823 1.00 0.00 C ATOM 416 C HIS A 30 10.781 -2.235 0.100 1.00 0.00 C ATOM 417 O HIS A 30 10.977 -1.669 1.177 1.00 0.00 O ATOM 418 CB HIS A 30 8.673 -0.899 -0.075 1.00 0.00 C ATOM 419 CG HIS A 30 7.579 -0.343 -0.936 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.780 0.494 -2.017 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.243 -0.508 -0.840 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.573 0.804 -2.524 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.612 0.219 -1.839 1.00 0.00 N ATOM 0 H HIS A 30 8.033 -3.156 -0.933 1.00 0.00 H new ATOM 0 HA HIS A 30 10.079 -1.259 -1.657 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.227 -1.458 0.748 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.231 -0.073 0.366 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.681 0.818 -2.367 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.742 -1.113 -0.099 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.414 1.446 -3.378 1.00 0.00 H new