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 154:sc= 1.65 USER MOD Set 1.2: A 13 CYS SG : rot -41:sc= 2.1 USER MOD Set 1.3: A 15 SER OG : rot 107:sc= 1.37 USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.383 K(o=4.6,f=2.8) USER MOD Set 1.5: A 30 HIS : no HE2:sc= -0.946 K(o=4.6,f=3.5) USER MOD Single : A 18 THR OG1 : rot 180:sc=0.000964 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.149) USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 9 -4.525 2.127 1.494 1.00 0.00 N ATOM 107 CA VAL A 9 -3.510 2.615 0.597 1.00 0.00 C ATOM 108 C VAL A 9 -2.139 2.349 1.197 1.00 0.00 C ATOM 109 O VAL A 9 -1.965 2.418 2.418 1.00 0.00 O ATOM 110 CB VAL A 9 -3.692 4.121 0.348 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.293 4.933 1.568 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.931 4.574 -0.889 1.00 0.00 C ATOM 0 HA VAL A 9 -3.598 2.096 -0.357 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.752 4.298 0.165 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.433 5.994 1.361 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.914 4.644 2.416 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.246 4.744 1.804 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.081 5.644 -1.037 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.868 4.371 -0.757 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.298 4.032 -1.761 1.00 0.00 H new ATOM 122 N CYS A 10 -1.196 1.971 0.358 1.00 0.00 N ATOM 123 CA CYS A 10 0.128 1.626 0.819 1.00 0.00 C ATOM 124 C CYS A 10 0.760 2.794 1.556 1.00 0.00 C ATOM 125 O CYS A 10 0.681 3.944 1.120 1.00 0.00 O ATOM 126 CB CYS A 10 0.998 1.216 -0.354 1.00 0.00 C ATOM 127 SG CYS A 10 2.709 0.784 0.087 1.00 0.00 S ATOM 0 H CYS A 10 -1.326 1.896 -0.651 1.00 0.00 H new ATOM 0 HA CYS A 10 0.045 0.787 1.510 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.538 0.361 -0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.018 2.031 -1.077 1.00 0.00 H new ATOM 0 HG CYS A 10 3.191 -0.038 -0.797 1.00 0.00 H new ATOM 131 N ARG A 11 1.360 2.482 2.685 1.00 0.00 N ATOM 132 CA ARG A 11 1.994 3.476 3.521 1.00 0.00 C ATOM 133 C ARG A 11 3.218 4.042 2.830 1.00 0.00 C ATOM 134 O ARG A 11 3.547 5.215 3.001 1.00 0.00 O ATOM 135 CB ARG A 11 2.414 2.857 4.849 1.00 0.00 C ATOM 136 CG ARG A 11 1.290 2.124 5.549 1.00 0.00 C ATOM 137 CD ARG A 11 1.739 1.575 6.890 1.00 0.00 C ATOM 138 NE ARG A 11 0.677 0.838 7.573 1.00 0.00 N ATOM 139 CZ ARG A 11 0.810 0.289 8.779 1.00 0.00 C ATOM 140 NH1 ARG A 11 1.963 0.383 9.437 1.00 0.00 N ATOM 141 NH2 ARG A 11 -0.203 -0.377 9.315 1.00 0.00 N ATOM 0 H ARG A 11 1.421 1.531 3.048 1.00 0.00 H new ATOM 0 HA ARG A 11 1.277 4.277 3.702 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.237 2.164 4.675 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.791 3.642 5.505 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.447 2.800 5.694 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.938 1.307 4.919 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.596 0.918 6.742 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.072 2.397 7.523 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.220 0.738 7.097 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.751 0.878 9.018 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.059 -0.039 10.360 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.081 -0.468 8.804 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.104 -0.799 10.238 1.00 0.00 H new ATOM 152 N ILE A 12 3.970 3.164 2.178 1.00 0.00 N ATOM 153 CA ILE A 12 5.250 3.548 1.621 1.00 0.00 C ATOM 154 C ILE A 12 5.083 4.293 0.301 1.00 0.00 C ATOM 155 O ILE A 12 5.496 5.449 0.181 1.00 0.00 O ATOM 156 CB ILE A 12 6.167 2.327 1.407 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.324 1.535 2.710 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.530 2.771 0.892 1.00 0.00 C ATOM 159 CD1 ILE A 12 6.909 2.337 3.854 1.00 0.00 C ATOM 0 H ILE A 12 3.713 2.189 2.025 1.00 0.00 H new ATOM 0 HA ILE A 12 5.717 4.214 2.347 1.00 0.00 H new ATOM 0 HB ILE A 12 5.706 1.678 0.662 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.348 1.153 3.010 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.961 0.671 2.523 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.166 1.898 0.746 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.408 3.294 -0.057 1.00 0.00 H new ATOM 0 HG23 ILE A 12 7.993 3.440 1.618 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.987 1.705 4.739 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.900 2.697 3.577 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.262 3.187 4.071 1.00 0.00 H new ATOM 170 N CYS A 13 4.373 3.687 -0.648 1.00 0.00 N ATOM 171 CA CYS A 13 4.057 4.386 -1.879 1.00 0.00 C ATOM 172 C CYS A 13 2.675 5.032 -1.759 1.00 0.00 C ATOM 173 O CYS A 13 2.413 5.756 -0.797 1.00 0.00 O ATOM 174 CB CYS A 13 4.210 3.482 -3.137 1.00 0.00 C ATOM 175 SG CYS A 13 3.074 2.055 -3.313 1.00 0.00 S ATOM 0 H CYS A 13 4.015 2.734 -0.587 1.00 0.00 H new ATOM 0 HA CYS A 13 4.787 5.182 -2.027 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.093 4.113 -4.018 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.231 3.100 -3.152 1.00 0.00 H new ATOM 0 HG CYS A 13 2.921 1.477 -2.159 1.00 0.00 H new ATOM 179 N LEU A 14 1.788 4.704 -2.683 1.00 0.00 N ATOM 180 CA LEU A 14 0.404 5.174 -2.656 1.00 0.00 C ATOM 181 C LEU A 14 -0.476 4.263 -3.496 1.00 0.00 C ATOM 182 O LEU A 14 -1.475 4.698 -4.073 1.00 0.00 O ATOM 183 CB LEU A 14 0.281 6.614 -3.182 1.00 0.00 C ATOM 184 CG LEU A 14 0.786 7.717 -2.248 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.711 9.070 -2.936 1.00 0.00 C ATOM 186 CD2 LEU A 14 -0.037 7.736 -0.969 1.00 0.00 C ATOM 0 H LEU A 14 2.003 4.102 -3.478 1.00 0.00 H new ATOM 0 HA LEU A 14 0.076 5.156 -1.617 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.828 6.684 -4.122 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.767 6.809 -3.408 1.00 0.00 H new ATOM 0 HG LEU A 14 1.827 7.511 -1.997 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.074 9.843 -2.259 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.328 9.056 -3.834 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.323 9.282 -3.209 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.330 8.524 -0.312 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.083 7.924 -1.212 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.051 6.773 -0.466 1.00 0.00 H new ATOM 197 N SER A 15 -0.160 2.981 -3.479 1.00 0.00 N ATOM 198 CA SER A 15 -0.986 1.998 -4.151 1.00 0.00 C ATOM 199 C SER A 15 -2.162 1.618 -3.252 1.00 0.00 C ATOM 200 O SER A 15 -1.967 1.167 -2.126 1.00 0.00 O ATOM 201 CB SER A 15 -0.146 0.768 -4.493 1.00 0.00 C ATOM 202 OG SER A 15 0.981 1.123 -5.281 1.00 0.00 O ATOM 0 H SER A 15 0.660 2.598 -3.009 1.00 0.00 H new ATOM 0 HA SER A 15 -1.378 2.418 -5.078 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.186 0.284 -3.575 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.757 0.044 -5.032 1.00 0.00 H new ATOM 0 HG SER A 15 1.793 1.067 -4.735 1.00 0.00 H new ATOM 207 N ALA A 16 -3.377 1.796 -3.747 1.00 0.00 N ATOM 208 CA ALA A 16 -4.569 1.458 -2.979 1.00 0.00 C ATOM 209 C ALA A 16 -4.957 -0.002 -3.200 1.00 0.00 C ATOM 210 O ALA A 16 -4.897 -0.501 -4.325 1.00 0.00 O ATOM 211 CB ALA A 16 -5.726 2.386 -3.331 1.00 0.00 C ATOM 0 H ALA A 16 -3.565 2.172 -4.676 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.340 1.593 -1.922 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.603 2.113 -2.744 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.447 3.416 -3.108 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.956 2.294 -4.392 1.00 0.00 H new ATOM 217 N PHE A 17 -5.375 -0.675 -2.133 1.00 0.00 N ATOM 218 CA PHE A 17 -5.796 -2.074 -2.219 1.00 0.00 C ATOM 219 C PHE A 17 -7.053 -2.295 -1.387 1.00 0.00 C ATOM 220 O PHE A 17 -7.176 -1.759 -0.292 1.00 0.00 O ATOM 221 CB PHE A 17 -4.714 -3.044 -1.710 1.00 0.00 C ATOM 222 CG PHE A 17 -3.401 -2.996 -2.442 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.535 -1.930 -2.286 1.00 0.00 C ATOM 224 CD2 PHE A 17 -3.019 -4.045 -3.262 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.321 -1.904 -2.942 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.805 -4.024 -3.919 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.957 -2.951 -3.760 1.00 0.00 C ATOM 0 H PHE A 17 -5.432 -0.276 -1.196 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.982 -2.278 -3.273 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.530 -2.834 -0.656 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.105 -4.060 -1.769 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.812 -1.108 -1.643 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.679 -4.890 -3.389 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.656 -1.063 -2.814 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.521 -4.848 -4.557 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.008 -2.930 -4.276 1.00 0.00 H new ATOM 236 N THR A 18 -7.972 -3.099 -1.901 1.00 0.00 N ATOM 237 CA THR A 18 -9.208 -3.416 -1.195 1.00 0.00 C ATOM 238 C THR A 18 -8.943 -4.147 0.123 1.00 0.00 C ATOM 239 O THR A 18 -9.572 -3.876 1.144 1.00 0.00 O ATOM 240 CB THR A 18 -10.143 -4.266 -2.078 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.410 -5.350 -2.666 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.783 -3.427 -3.175 1.00 0.00 C ATOM 0 H THR A 18 -7.885 -3.548 -2.813 1.00 0.00 H new ATOM 0 HA THR A 18 -9.692 -2.467 -0.966 1.00 0.00 H new ATOM 0 HB THR A 18 -10.936 -4.661 -1.443 1.00 0.00 H new ATOM 0 HG1 THR A 18 -10.011 -5.887 -3.224 1.00 0.00 H new ATOM 0 HG21 THR A 18 -11.436 -4.056 -3.780 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.367 -2.624 -2.725 1.00 0.00 H new ATOM 0 HG23 THR A 18 -10.005 -2.999 -3.807 1.00 0.00 H new ATOM 250 N THR A 19 -8.044 -5.109 0.093 1.00 0.00 N ATOM 251 CA THR A 19 -7.758 -5.887 1.277 1.00 0.00 C ATOM 252 C THR A 19 -6.383 -5.544 1.831 1.00 0.00 C ATOM 253 O THR A 19 -5.415 -5.427 1.075 1.00 0.00 O ATOM 254 CB THR A 19 -7.824 -7.406 0.997 1.00 0.00 C ATOM 255 OG1 THR A 19 -6.735 -7.806 0.165 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.128 -7.780 0.309 1.00 0.00 C ATOM 0 H THR A 19 -7.503 -5.368 -0.732 1.00 0.00 H new ATOM 0 HA THR A 19 -8.523 -5.635 2.011 1.00 0.00 H new ATOM 0 HB THR A 19 -7.766 -7.919 1.957 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.788 -8.770 -0.003 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.147 -8.854 0.124 1.00 0.00 H new ATOM 0 HG22 THR A 19 -9.968 -7.507 0.948 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.205 -7.247 -0.639 1.00 0.00 H new ATOM 346 N HIS A 26 2.146 -7.113 -1.257 1.00 0.00 N ATOM 347 CA HIS A 26 2.698 -5.969 -1.983 1.00 0.00 C ATOM 348 C HIS A 26 3.985 -5.456 -1.328 1.00 0.00 C ATOM 349 O HIS A 26 4.889 -4.983 -2.014 1.00 0.00 O ATOM 350 CB HIS A 26 1.653 -4.840 -2.014 1.00 0.00 C ATOM 351 CG HIS A 26 2.193 -3.507 -2.446 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.557 -3.176 -3.735 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.506 -2.434 -1.683 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.074 -1.930 -3.703 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.058 -1.444 -2.473 1.00 0.00 N ATOM 0 HA HIS A 26 2.941 -6.290 -2.996 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.846 -5.127 -2.688 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.217 -4.737 -1.020 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.454 -3.765 -4.561 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.348 -2.362 -0.617 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.450 -1.401 -4.566 1.00 0.00 H new ATOM 362 N LEU A 27 3.964 -5.385 -0.001 1.00 0.00 N ATOM 363 CA LEU A 27 5.017 -4.728 0.777 1.00 0.00 C ATOM 364 C LEU A 27 6.433 -5.167 0.376 1.00 0.00 C ATOM 365 O LEU A 27 7.380 -4.387 0.501 1.00 0.00 O ATOM 366 CB LEU A 27 4.791 -4.989 2.268 1.00 0.00 C ATOM 367 CG LEU A 27 5.741 -4.248 3.208 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.581 -2.745 3.051 1.00 0.00 C ATOM 369 CD2 LEU A 27 5.500 -4.664 4.651 1.00 0.00 C ATOM 0 H LEU A 27 3.217 -5.781 0.569 1.00 0.00 H new ATOM 0 HA LEU A 27 4.952 -3.661 0.562 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.767 -4.711 2.518 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.885 -6.059 2.452 1.00 0.00 H new ATOM 0 HG LEU A 27 6.764 -4.514 2.942 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.265 -2.234 3.728 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.807 -2.460 2.023 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.556 -2.461 3.289 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.186 -4.125 5.304 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.473 -4.429 4.931 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.668 -5.736 4.753 1.00 0.00 H new ATOM 380 N LYS A 28 6.579 -6.429 -0.020 1.00 0.00 N ATOM 381 CA LYS A 28 7.891 -7.008 -0.343 1.00 0.00 C ATOM 382 C LYS A 28 8.691 -6.150 -1.335 1.00 0.00 C ATOM 383 O LYS A 28 9.923 -6.157 -1.313 1.00 0.00 O ATOM 384 CB LYS A 28 7.736 -8.431 -0.897 1.00 0.00 C ATOM 385 CG LYS A 28 6.968 -8.513 -2.208 1.00 0.00 C ATOM 386 CD LYS A 28 6.889 -9.944 -2.716 1.00 0.00 C ATOM 387 CE LYS A 28 6.157 -10.028 -4.045 1.00 0.00 C ATOM 388 NZ LYS A 28 4.752 -9.550 -3.944 1.00 0.00 N ATOM 0 H LYS A 28 5.801 -7.079 -0.127 1.00 0.00 H new ATOM 0 HA LYS A 28 8.452 -7.038 0.591 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.727 -8.861 -1.042 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.228 -9.045 -0.153 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.961 -8.119 -2.067 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.454 -7.886 -2.956 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.896 -10.346 -2.829 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.378 -10.564 -1.979 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.688 -9.434 -4.789 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.164 -11.060 -4.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.243 -9.781 -4.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.284 -10.015 -3.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.745 -8.520 -3.801 1.00 0.00 H new ATOM 398 N VAL A 29 8.001 -5.447 -2.230 1.00 0.00 N ATOM 399 CA VAL A 29 8.682 -4.634 -3.234 1.00 0.00 C ATOM 400 C VAL A 29 9.533 -3.542 -2.576 1.00 0.00 C ATOM 401 O VAL A 29 10.638 -3.248 -3.026 1.00 0.00 O ATOM 402 CB VAL A 29 7.698 -3.997 -4.248 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.922 -5.076 -4.984 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.744 -3.024 -3.571 1.00 0.00 C ATOM 0 H VAL A 29 6.983 -5.423 -2.281 1.00 0.00 H new ATOM 0 HA VAL A 29 9.334 -5.311 -3.786 1.00 0.00 H new ATOM 0 HB VAL A 29 8.288 -3.432 -4.969 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.236 -4.612 -5.692 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.617 -5.721 -5.522 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.356 -5.671 -4.267 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.070 -2.598 -4.315 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.163 -3.551 -2.814 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.315 -2.224 -3.098 1.00 0.00 H new ATOM 414 N HIS A 30 9.017 -2.947 -1.506 1.00 0.00 N ATOM 415 CA HIS A 30 9.732 -1.889 -0.796 1.00 0.00 C ATOM 416 C HIS A 30 10.816 -2.464 0.122 1.00 0.00 C ATOM 417 O HIS A 30 10.978 -2.008 1.255 1.00 0.00 O ATOM 418 CB HIS A 30 8.761 -1.043 0.036 1.00 0.00 C ATOM 419 CG HIS A 30 7.651 -0.408 -0.748 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.827 0.527 -1.751 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.314 -0.584 -0.640 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.608 0.878 -2.204 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.661 0.228 -1.555 1.00 0.00 N ATOM 0 H HIS A 30 8.106 -3.178 -1.110 1.00 0.00 H new ATOM 0 HA HIS A 30 10.209 -1.261 -1.548 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.325 -1.673 0.812 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.325 -0.259 0.541 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.720 0.887 -2.088 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.829 -1.255 0.053 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.430 1.595 -2.992 1.00 0.00 H new