USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=7 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 159:sc= 1.63 USER MOD Set 1.2: A 13 CYS SG : rot -41:sc= 1.82 USER MOD Set 1.3: A 15 SER OG : rot 103:sc= 1.38 USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.243 K(o=2.9,f=0.79) USER MOD Set 1.5: A 30 HIS : no HE2:sc= -2.15 K(o=2.9,f=1.6) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 9 -4.407 2.134 1.656 1.00 0.00 N ATOM 107 CA VAL A 9 -3.437 2.672 0.728 1.00 0.00 C ATOM 108 C VAL A 9 -2.035 2.438 1.282 1.00 0.00 C ATOM 109 O VAL A 9 -1.821 2.506 2.496 1.00 0.00 O ATOM 110 CB VAL A 9 -3.668 4.179 0.492 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.231 5.009 1.689 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.981 4.647 -0.781 1.00 0.00 C ATOM 0 HA VAL A 9 -3.548 2.164 -0.230 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.741 4.328 0.368 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.409 6.065 1.484 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.801 4.708 2.568 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.169 4.850 1.874 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.161 5.713 -0.921 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.909 4.468 -0.703 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.380 4.097 -1.633 1.00 0.00 H new ATOM 122 N CYS A 10 -1.114 2.064 0.410 1.00 0.00 N ATOM 123 CA CYS A 10 0.232 1.727 0.829 1.00 0.00 C ATOM 124 C CYS A 10 0.923 2.917 1.477 1.00 0.00 C ATOM 125 O CYS A 10 0.876 4.039 0.971 1.00 0.00 O ATOM 126 CB CYS A 10 1.043 1.241 -0.359 1.00 0.00 C ATOM 127 SG CYS A 10 2.767 0.805 0.025 1.00 0.00 S ATOM 0 H CYS A 10 -1.276 1.987 -0.594 1.00 0.00 H new ATOM 0 HA CYS A 10 0.163 0.930 1.569 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.549 0.369 -0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.041 2.016 -1.125 1.00 0.00 H new ATOM 0 HG CYS A 10 3.230 0.014 -0.897 1.00 0.00 H new ATOM 131 N ARG A 11 1.548 2.652 2.607 1.00 0.00 N ATOM 132 CA ARG A 11 2.243 3.673 3.354 1.00 0.00 C ATOM 133 C ARG A 11 3.495 4.155 2.615 1.00 0.00 C ATOM 134 O ARG A 11 3.880 5.318 2.740 1.00 0.00 O ATOM 135 CB ARG A 11 2.618 3.195 4.769 1.00 0.00 C ATOM 136 CG ARG A 11 3.653 2.068 4.848 1.00 0.00 C ATOM 137 CD ARG A 11 3.108 0.687 4.498 1.00 0.00 C ATOM 138 NE ARG A 11 1.955 0.327 5.320 1.00 0.00 N ATOM 139 CZ ARG A 11 1.319 -0.840 5.251 1.00 0.00 C ATOM 140 NH1 ARG A 11 1.693 -1.765 4.375 1.00 0.00 N ATOM 141 NH2 ARG A 11 0.310 -1.083 6.075 1.00 0.00 N ATOM 0 H ARG A 11 1.587 1.724 3.030 1.00 0.00 H new ATOM 0 HA ARG A 11 1.552 4.511 3.451 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.997 4.049 5.330 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.709 2.862 5.271 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.478 2.301 4.175 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.064 2.038 5.857 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.823 0.666 3.446 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.894 -0.057 4.631 1.00 0.00 H new ATOM 0 HE ARG A 11 1.615 1.016 5.991 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.475 -1.585 3.746 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.198 -2.656 4.331 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.026 -0.378 6.755 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.183 -1.975 6.029 1.00 0.00 H new ATOM 152 N ILE A 12 4.190 3.241 1.941 1.00 0.00 N ATOM 153 CA ILE A 12 5.459 3.582 1.305 1.00 0.00 C ATOM 154 C ILE A 12 5.242 4.296 -0.024 1.00 0.00 C ATOM 155 O ILE A 12 5.694 5.431 -0.202 1.00 0.00 O ATOM 156 CB ILE A 12 6.348 2.345 1.082 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.574 1.598 2.402 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.683 2.765 0.473 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.224 2.445 3.476 1.00 0.00 C ATOM 0 H ILE A 12 3.900 2.270 1.822 1.00 0.00 H new ATOM 0 HA ILE A 12 5.972 4.254 1.992 1.00 0.00 H new ATOM 0 HB ILE A 12 5.842 1.671 0.391 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.616 1.232 2.771 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.198 0.725 2.213 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.306 1.884 0.319 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.508 3.258 -0.483 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.190 3.454 1.148 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.352 1.850 4.380 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.197 2.790 3.128 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.591 3.305 3.694 1.00 0.00 H new ATOM 170 N CYS A 13 4.434 3.706 -0.899 1.00 0.00 N ATOM 171 CA CYS A 13 4.046 4.396 -2.115 1.00 0.00 C ATOM 172 C CYS A 13 2.688 5.065 -1.903 1.00 0.00 C ATOM 173 O CYS A 13 2.504 5.775 -0.915 1.00 0.00 O ATOM 174 CB CYS A 13 4.087 3.475 -3.361 1.00 0.00 C ATOM 175 SG CYS A 13 2.941 2.048 -3.403 1.00 0.00 S ATOM 0 H CYS A 13 4.044 2.770 -0.789 1.00 0.00 H new ATOM 0 HA CYS A 13 4.778 5.175 -2.328 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.889 4.090 -4.239 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.103 3.092 -3.462 1.00 0.00 H new ATOM 0 HG CYS A 13 2.893 1.495 -2.227 1.00 0.00 H new ATOM 179 N LEU A 14 1.731 4.754 -2.758 1.00 0.00 N ATOM 180 CA LEU A 14 0.358 5.231 -2.607 1.00 0.00 C ATOM 181 C LEU A 14 -0.587 4.354 -3.403 1.00 0.00 C ATOM 182 O LEU A 14 -1.589 4.825 -3.942 1.00 0.00 O ATOM 183 CB LEU A 14 0.198 6.692 -3.060 1.00 0.00 C ATOM 184 CG LEU A 14 0.755 7.754 -2.110 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.612 9.140 -2.715 1.00 0.00 C ATOM 186 CD2 LEU A 14 0.030 7.692 -0.772 1.00 0.00 C ATOM 0 H LEU A 14 1.878 4.165 -3.577 1.00 0.00 H new ATOM 0 HA LEU A 14 0.115 5.180 -1.546 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.686 6.807 -4.028 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.863 6.890 -3.213 1.00 0.00 H new ATOM 0 HG LEU A 14 1.814 7.553 -1.950 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.014 9.882 -2.025 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.161 9.185 -3.656 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.442 9.349 -2.900 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.434 8.452 -0.104 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.034 7.873 -0.926 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.170 6.707 -0.328 1.00 0.00 H new ATOM 197 N SER A 15 -0.302 3.066 -3.414 1.00 0.00 N ATOM 198 CA SER A 15 -1.170 2.112 -4.070 1.00 0.00 C ATOM 199 C SER A 15 -2.328 1.739 -3.149 1.00 0.00 C ATOM 200 O SER A 15 -2.112 1.233 -2.050 1.00 0.00 O ATOM 201 CB SER A 15 -0.364 0.872 -4.446 1.00 0.00 C ATOM 202 OG SER A 15 0.747 1.221 -5.258 1.00 0.00 O ATOM 0 H SER A 15 0.524 2.658 -2.976 1.00 0.00 H new ATOM 0 HA SER A 15 -1.583 2.556 -4.976 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.017 0.370 -3.543 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.001 0.166 -4.978 1.00 0.00 H new ATOM 0 HG SER A 15 1.564 1.207 -4.718 1.00 0.00 H new ATOM 207 N ALA A 16 -3.552 1.942 -3.610 1.00 0.00 N ATOM 208 CA ALA A 16 -4.716 1.559 -2.827 1.00 0.00 C ATOM 209 C ALA A 16 -5.068 0.102 -3.087 1.00 0.00 C ATOM 210 O ALA A 16 -5.206 -0.306 -4.238 1.00 0.00 O ATOM 211 CB ALA A 16 -5.905 2.456 -3.138 1.00 0.00 C ATOM 0 H ALA A 16 -3.764 2.366 -4.513 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.471 1.680 -1.772 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.761 2.147 -2.538 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.652 3.490 -2.903 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.155 2.375 -4.196 1.00 0.00 H new ATOM 217 N PHE A 17 -5.267 -0.668 -2.029 1.00 0.00 N ATOM 218 CA PHE A 17 -5.662 -2.065 -2.169 1.00 0.00 C ATOM 219 C PHE A 17 -6.991 -2.324 -1.488 1.00 0.00 C ATOM 220 O PHE A 17 -7.289 -1.751 -0.439 1.00 0.00 O ATOM 221 CB PHE A 17 -4.607 -3.035 -1.616 1.00 0.00 C ATOM 222 CG PHE A 17 -3.280 -2.974 -2.317 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.458 -1.872 -2.184 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.847 -4.036 -3.094 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.233 -1.826 -2.819 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.622 -3.996 -3.728 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.815 -2.888 -3.591 1.00 0.00 C ATOM 0 H PHE A 17 -5.162 -0.352 -1.065 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.757 -2.249 -3.239 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.455 -2.823 -0.558 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.994 -4.052 -1.685 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.777 -1.038 -1.577 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.476 -4.907 -3.205 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.602 -0.957 -2.711 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.297 -4.831 -4.330 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.143 -2.852 -4.088 1.00 0.00 H new ATOM 236 N THR A 18 -7.780 -3.193 -2.102 1.00 0.00 N ATOM 237 CA THR A 18 -9.087 -3.568 -1.586 1.00 0.00 C ATOM 238 C THR A 18 -8.986 -4.180 -0.189 1.00 0.00 C ATOM 239 O THR A 18 -9.892 -4.039 0.635 1.00 0.00 O ATOM 240 CB THR A 18 -9.772 -4.568 -2.532 1.00 0.00 C ATOM 241 OG1 THR A 18 -8.910 -5.693 -2.759 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.112 -3.913 -3.862 1.00 0.00 C ATOM 0 H THR A 18 -7.531 -3.659 -2.974 1.00 0.00 H new ATOM 0 HA THR A 18 -9.683 -2.658 -1.522 1.00 0.00 H new ATOM 0 HB THR A 18 -10.697 -4.902 -2.063 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.352 -6.328 -3.361 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.596 -4.641 -4.513 1.00 0.00 H new ATOM 0 HG22 THR A 18 -10.786 -3.074 -3.692 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.198 -3.554 -4.335 1.00 0.00 H new ATOM 250 N THR A 19 -7.922 -4.937 0.039 1.00 0.00 N ATOM 251 CA THR A 19 -7.750 -5.661 1.284 1.00 0.00 C ATOM 252 C THR A 19 -6.314 -5.581 1.767 1.00 0.00 C ATOM 253 O THR A 19 -5.374 -5.557 0.967 1.00 0.00 O ATOM 254 CB THR A 19 -8.129 -7.151 1.143 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.302 -7.778 0.155 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.586 -7.318 0.756 1.00 0.00 C ATOM 0 H THR A 19 -7.162 -5.064 -0.629 1.00 0.00 H new ATOM 0 HA THR A 19 -8.416 -5.188 2.006 1.00 0.00 H new ATOM 0 HB THR A 19 -7.972 -7.625 2.112 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.549 -8.723 0.074 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.819 -8.379 0.665 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.220 -6.872 1.522 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.768 -6.824 -0.198 1.00 0.00 H new ATOM 346 N HIS A 26 2.148 -7.073 -1.181 1.00 0.00 N ATOM 347 CA HIS A 26 2.736 -5.923 -1.854 1.00 0.00 C ATOM 348 C HIS A 26 3.975 -5.400 -1.121 1.00 0.00 C ATOM 349 O HIS A 26 4.907 -4.922 -1.754 1.00 0.00 O ATOM 350 CB HIS A 26 1.693 -4.802 -1.942 1.00 0.00 C ATOM 351 CG HIS A 26 2.242 -3.492 -2.410 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.638 -3.223 -3.700 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.526 -2.386 -1.690 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.141 -1.974 -3.715 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.089 -1.432 -2.510 1.00 0.00 N ATOM 0 HA HIS A 26 3.046 -6.242 -2.849 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.897 -5.113 -2.619 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.240 -4.664 -0.960 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.564 -3.854 -4.498 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.340 -2.267 -0.633 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.534 -1.482 -4.592 1.00 0.00 H new ATOM 362 N LEU A 27 3.860 -5.273 0.195 1.00 0.00 N ATOM 363 CA LEU A 27 4.841 -4.538 0.998 1.00 0.00 C ATOM 364 C LEU A 27 6.291 -4.941 0.697 1.00 0.00 C ATOM 365 O LEU A 27 7.187 -4.095 0.724 1.00 0.00 O ATOM 366 CB LEU A 27 4.542 -4.713 2.486 1.00 0.00 C ATOM 367 CG LEU A 27 5.411 -3.870 3.422 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.251 -2.391 3.098 1.00 0.00 C ATOM 369 CD2 LEU A 27 5.051 -4.140 4.876 1.00 0.00 C ATOM 0 H LEU A 27 3.093 -5.671 0.736 1.00 0.00 H new ATOM 0 HA LEU A 27 4.746 -3.488 0.723 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.496 -4.464 2.663 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.668 -5.764 2.746 1.00 0.00 H new ATOM 0 HG LEU A 27 6.454 -4.149 3.272 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.874 -1.802 3.771 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.557 -2.209 2.068 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.208 -2.102 3.223 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.680 -3.531 5.526 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.004 -3.888 5.044 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.211 -5.195 5.101 1.00 0.00 H new ATOM 380 N LYS A 28 6.516 -6.226 0.453 1.00 0.00 N ATOM 381 CA LYS A 28 7.858 -6.751 0.196 1.00 0.00 C ATOM 382 C LYS A 28 8.572 -6.009 -0.933 1.00 0.00 C ATOM 383 O LYS A 28 9.793 -5.936 -0.935 1.00 0.00 O ATOM 384 CB LYS A 28 7.804 -8.246 -0.125 1.00 0.00 C ATOM 385 CG LYS A 28 6.977 -8.584 -1.353 1.00 0.00 C ATOM 386 CD LYS A 28 7.020 -10.072 -1.659 1.00 0.00 C ATOM 387 CE LYS A 28 8.438 -10.535 -1.953 1.00 0.00 C ATOM 388 NZ LYS A 28 8.498 -11.982 -2.290 1.00 0.00 N ATOM 0 H LYS A 28 5.781 -6.933 0.427 1.00 0.00 H new ATOM 0 HA LYS A 28 8.431 -6.594 1.110 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.820 -8.613 -0.271 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.394 -8.777 0.734 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.944 -8.273 -1.195 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.350 -8.024 -2.210 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.621 -10.631 -0.813 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.380 -10.288 -2.514 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.844 -9.954 -2.781 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.069 -10.339 -1.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.483 -12.253 -2.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.136 -12.540 -1.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.917 -12.167 -3.133 1.00 0.00 H new ATOM 398 N VAL A 29 7.826 -5.513 -1.918 1.00 0.00 N ATOM 399 CA VAL A 29 8.434 -4.842 -3.065 1.00 0.00 C ATOM 400 C VAL A 29 9.347 -3.701 -2.624 1.00 0.00 C ATOM 401 O VAL A 29 10.396 -3.470 -3.220 1.00 0.00 O ATOM 402 CB VAL A 29 7.386 -4.300 -4.061 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.506 -5.425 -4.566 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.546 -3.187 -3.453 1.00 0.00 C ATOM 0 H VAL A 29 6.808 -5.562 -1.946 1.00 0.00 H new ATOM 0 HA VAL A 29 9.025 -5.603 -3.575 1.00 0.00 H new ATOM 0 HB VAL A 29 7.925 -3.870 -4.905 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.773 -5.027 -5.267 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.122 -6.170 -5.069 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.990 -5.889 -3.725 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.822 -2.835 -4.188 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.019 -3.566 -2.577 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.194 -2.362 -3.158 1.00 0.00 H new ATOM 414 N HIS A 30 8.945 -2.989 -1.579 1.00 0.00 N ATOM 415 CA HIS A 30 9.731 -1.872 -1.070 1.00 0.00 C ATOM 416 C HIS A 30 10.891 -2.352 -0.195 1.00 0.00 C ATOM 417 O HIS A 30 11.402 -1.593 0.632 1.00 0.00 O ATOM 418 CB HIS A 30 8.840 -0.927 -0.263 1.00 0.00 C ATOM 419 CG HIS A 30 7.685 -0.349 -1.031 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.809 0.451 -2.149 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.354 -0.434 -0.782 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.572 0.828 -2.522 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.659 0.315 -1.719 1.00 0.00 N ATOM 0 H HIS A 30 8.080 -3.165 -1.068 1.00 0.00 H new ATOM 0 HA HIS A 30 10.147 -1.344 -1.928 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.452 -1.465 0.602 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.451 -0.109 0.118 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.681 0.710 -2.610 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.905 -0.998 0.022 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.355 1.466 -3.366 1.00 0.00 H new