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 158:sc= 2.01 USER MOD Set 1.2: A 13 CYS SG : rot -39:sc= 1.97 USER MOD Set 1.3: A 15 SER OG : rot 80:sc= 1.39 USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.38 K(o=3.5,f=1.4) USER MOD Set 1.5: A 30 HIS : no HE2:sc= -2.24 K(o=3.5,f=2.1) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0217 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 167:sc= -0.0171 (180deg=-0.181) USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 9 -4.570 2.223 1.409 1.00 0.00 N ATOM 107 CA VAL A 9 -3.502 2.730 0.563 1.00 0.00 C ATOM 108 C VAL A 9 -2.147 2.467 1.216 1.00 0.00 C ATOM 109 O VAL A 9 -2.011 2.529 2.440 1.00 0.00 O ATOM 110 CB VAL A 9 -3.657 4.241 0.264 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.357 5.084 1.491 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.781 4.658 -0.906 1.00 0.00 C ATOM 0 HA VAL A 9 -3.563 2.200 -0.388 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.697 4.415 -0.011 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.475 6.139 1.245 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.046 4.818 2.292 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.333 4.900 1.817 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.909 5.724 -1.095 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.737 4.454 -0.669 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.068 4.095 -1.794 1.00 0.00 H new ATOM 122 N CYS A 10 -1.173 2.102 0.396 1.00 0.00 N ATOM 123 CA CYS A 10 0.152 1.759 0.872 1.00 0.00 C ATOM 124 C CYS A 10 0.822 2.938 1.567 1.00 0.00 C ATOM 125 O CYS A 10 0.829 4.062 1.059 1.00 0.00 O ATOM 126 CB CYS A 10 1.000 1.294 -0.301 1.00 0.00 C ATOM 127 SG CYS A 10 2.720 0.862 0.108 1.00 0.00 S ATOM 0 H CYS A 10 -1.282 2.036 -0.616 1.00 0.00 H new ATOM 0 HA CYS A 10 0.057 0.957 1.605 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.522 0.425 -0.752 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.010 2.080 -1.056 1.00 0.00 H new ATOM 0 HG CYS A 10 3.193 0.060 -0.799 1.00 0.00 H new ATOM 131 N ARG A 11 1.416 2.648 2.712 1.00 0.00 N ATOM 132 CA ARG A 11 2.136 3.638 3.488 1.00 0.00 C ATOM 133 C ARG A 11 3.383 4.097 2.748 1.00 0.00 C ATOM 134 O ARG A 11 3.811 5.242 2.885 1.00 0.00 O ATOM 135 CB ARG A 11 2.561 3.050 4.836 1.00 0.00 C ATOM 136 CG ARG A 11 1.421 2.414 5.607 1.00 0.00 C ATOM 137 CD ARG A 11 1.885 1.881 6.956 1.00 0.00 C ATOM 138 NE ARG A 11 2.423 2.941 7.813 1.00 0.00 N ATOM 139 CZ ARG A 11 2.933 2.737 9.026 1.00 0.00 C ATOM 140 NH1 ARG A 11 2.983 1.514 9.537 1.00 0.00 N ATOM 141 NH2 ARG A 11 3.392 3.764 9.727 1.00 0.00 N ATOM 0 H ARG A 11 1.411 1.717 3.129 1.00 0.00 H new ATOM 0 HA ARG A 11 1.470 4.487 3.645 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.337 2.303 4.669 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.004 3.839 5.444 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.629 3.148 5.758 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.994 1.600 5.021 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.049 1.397 7.461 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.648 1.119 6.801 1.00 0.00 H new ATOM 0 HE ARG A 11 2.406 3.897 7.457 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.629 0.722 9.000 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.375 1.365 10.467 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.354 4.706 9.337 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.784 3.613 10.657 1.00 0.00 H new ATOM 152 N ILE A 12 4.057 3.148 2.110 1.00 0.00 N ATOM 153 CA ILE A 12 5.358 3.421 1.531 1.00 0.00 C ATOM 154 C ILE A 12 5.227 4.166 0.210 1.00 0.00 C ATOM 155 O ILE A 12 5.804 5.244 0.042 1.00 0.00 O ATOM 156 CB ILE A 12 6.176 2.133 1.307 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.289 1.326 2.608 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.565 2.478 0.779 1.00 0.00 C ATOM 159 CD1 ILE A 12 6.983 2.067 3.730 1.00 0.00 C ATOM 0 H ILE A 12 3.725 2.192 1.983 1.00 0.00 H new ATOM 0 HA ILE A 12 5.888 4.046 2.249 1.00 0.00 H new ATOM 0 HB ILE A 12 5.658 1.521 0.569 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.289 1.043 2.937 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.831 0.402 2.405 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.134 1.561 0.625 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.472 3.011 -0.167 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.083 3.109 1.502 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.024 1.432 4.615 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.996 2.327 3.423 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.430 2.977 3.962 1.00 0.00 H new ATOM 170 N CYS A 13 4.359 3.674 -0.669 1.00 0.00 N ATOM 171 CA CYS A 13 4.054 4.409 -1.877 1.00 0.00 C ATOM 172 C CYS A 13 2.688 5.080 -1.738 1.00 0.00 C ATOM 173 O CYS A 13 2.454 5.803 -0.771 1.00 0.00 O ATOM 174 CB CYS A 13 4.176 3.533 -3.152 1.00 0.00 C ATOM 175 SG CYS A 13 3.035 2.115 -3.320 1.00 0.00 S ATOM 0 H CYS A 13 3.867 2.787 -0.565 1.00 0.00 H new ATOM 0 HA CYS A 13 4.801 5.192 -2.006 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.037 4.180 -4.018 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.196 3.151 -3.200 1.00 0.00 H new ATOM 0 HG CYS A 13 2.873 1.548 -2.161 1.00 0.00 H new ATOM 179 N LEU A 14 1.787 4.779 -2.654 1.00 0.00 N ATOM 180 CA LEU A 14 0.415 5.277 -2.615 1.00 0.00 C ATOM 181 C LEU A 14 -0.472 4.405 -3.482 1.00 0.00 C ATOM 182 O LEU A 14 -1.437 4.879 -4.088 1.00 0.00 O ATOM 183 CB LEU A 14 0.323 6.736 -3.089 1.00 0.00 C ATOM 184 CG LEU A 14 0.821 7.786 -2.096 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.803 9.169 -2.721 1.00 0.00 C ATOM 186 CD2 LEU A 14 -0.035 7.760 -0.837 1.00 0.00 C ATOM 0 H LEU A 14 1.983 4.178 -3.454 1.00 0.00 H new ATOM 0 HA LEU A 14 0.078 5.239 -1.579 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.894 6.836 -4.012 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.717 6.956 -3.331 1.00 0.00 H new ATOM 0 HG LEU A 14 1.851 7.549 -1.828 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.161 9.900 -1.997 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.450 9.180 -3.598 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.215 9.421 -3.018 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.327 8.511 -0.135 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.071 7.976 -1.097 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.026 6.774 -0.376 1.00 0.00 H new ATOM 197 N SER A 15 -0.182 3.119 -3.475 1.00 0.00 N ATOM 198 CA SER A 15 -0.995 2.156 -4.186 1.00 0.00 C ATOM 199 C SER A 15 -2.185 1.741 -3.319 1.00 0.00 C ATOM 200 O SER A 15 -2.007 1.292 -2.189 1.00 0.00 O ATOM 201 CB SER A 15 -0.139 0.945 -4.552 1.00 0.00 C ATOM 202 OG SER A 15 0.998 1.336 -5.306 1.00 0.00 O ATOM 0 H SER A 15 0.615 2.717 -2.982 1.00 0.00 H new ATOM 0 HA SER A 15 -1.381 2.602 -5.103 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.180 0.433 -3.644 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.734 0.235 -5.126 1.00 0.00 H new ATOM 0 HG SER A 15 1.687 1.685 -4.702 1.00 0.00 H new ATOM 207 N ALA A 16 -3.388 1.891 -3.846 1.00 0.00 N ATOM 208 CA ALA A 16 -4.592 1.522 -3.116 1.00 0.00 C ATOM 209 C ALA A 16 -4.935 0.051 -3.336 1.00 0.00 C ATOM 210 O ALA A 16 -4.860 -0.451 -4.461 1.00 0.00 O ATOM 211 CB ALA A 16 -5.750 2.408 -3.535 1.00 0.00 C ATOM 0 H ALA A 16 -3.559 2.267 -4.779 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.406 1.668 -2.052 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.645 2.123 -2.982 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.508 3.449 -3.321 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.930 2.290 -4.603 1.00 0.00 H new ATOM 217 N PHE A 17 -5.333 -0.637 -2.273 1.00 0.00 N ATOM 218 CA PHE A 17 -5.711 -2.042 -2.371 1.00 0.00 C ATOM 219 C PHE A 17 -6.973 -2.308 -1.573 1.00 0.00 C ATOM 220 O PHE A 17 -7.258 -1.613 -0.606 1.00 0.00 O ATOM 221 CB PHE A 17 -4.606 -2.987 -1.871 1.00 0.00 C ATOM 222 CG PHE A 17 -3.303 -2.904 -2.613 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.463 -1.821 -2.452 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.907 -3.934 -3.442 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.257 -1.758 -3.116 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.700 -3.881 -4.108 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.874 -2.790 -3.946 1.00 0.00 C ATOM 0 H PHE A 17 -5.402 -0.246 -1.334 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.879 -2.242 -3.429 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.419 -2.775 -0.818 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.973 -4.011 -1.930 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.754 -1.013 -1.798 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.550 -4.792 -3.571 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.613 -0.901 -2.986 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.403 -4.693 -4.755 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.071 -2.744 -4.468 1.00 0.00 H new ATOM 236 N THR A 18 -7.752 -3.285 -2.010 1.00 0.00 N ATOM 237 CA THR A 18 -9.000 -3.610 -1.348 1.00 0.00 C ATOM 238 C THR A 18 -8.760 -4.289 0.003 1.00 0.00 C ATOM 239 O THR A 18 -9.125 -3.766 1.040 1.00 0.00 O ATOM 240 CB THR A 18 -9.862 -4.524 -2.236 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.084 -5.651 -2.666 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.391 -3.771 -3.447 1.00 0.00 C ATOM 0 H THR A 18 -7.539 -3.866 -2.821 1.00 0.00 H new ATOM 0 HA THR A 18 -9.527 -2.672 -1.173 1.00 0.00 H new ATOM 0 HB THR A 18 -10.715 -4.867 -1.650 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.635 -6.233 -3.230 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.997 -4.442 -4.056 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.002 -2.931 -3.115 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.554 -3.399 -4.039 1.00 0.00 H new ATOM 250 N THR A 19 -8.153 -5.461 -0.018 1.00 0.00 N ATOM 251 CA THR A 19 -7.886 -6.199 1.205 1.00 0.00 C ATOM 252 C THR A 19 -6.509 -5.871 1.762 1.00 0.00 C ATOM 253 O THR A 19 -5.555 -5.661 1.005 1.00 0.00 O ATOM 254 CB THR A 19 -7.998 -7.724 0.996 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.033 -8.171 0.038 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.394 -8.103 0.527 1.00 0.00 C ATOM 0 H THR A 19 -7.835 -5.924 -0.869 1.00 0.00 H new ATOM 0 HA THR A 19 -8.647 -5.889 1.921 1.00 0.00 H new ATOM 0 HB THR A 19 -7.803 -8.209 1.953 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.116 -9.140 -0.082 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.450 -9.182 0.386 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.125 -7.796 1.275 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.609 -7.602 -0.417 1.00 0.00 H new ATOM 346 N HIS A 26 2.040 -6.990 -1.170 1.00 0.00 N ATOM 347 CA HIS A 26 2.611 -5.855 -1.892 1.00 0.00 C ATOM 348 C HIS A 26 3.871 -5.331 -1.203 1.00 0.00 C ATOM 349 O HIS A 26 4.795 -4.872 -1.865 1.00 0.00 O ATOM 350 CB HIS A 26 1.574 -4.723 -1.966 1.00 0.00 C ATOM 351 CG HIS A 26 2.128 -3.400 -2.413 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.506 -3.090 -3.704 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.449 -2.323 -1.663 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.039 -1.852 -3.685 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.021 -1.353 -2.462 1.00 0.00 N ATOM 0 HA HIS A 26 2.880 -6.193 -2.893 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.779 -5.020 -2.650 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.119 -4.599 -0.983 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.401 -3.689 -4.523 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.283 -2.234 -0.599 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.428 -1.338 -4.552 1.00 0.00 H new ATOM 362 N LEU A 27 3.803 -5.223 0.116 1.00 0.00 N ATOM 363 CA LEU A 27 4.825 -4.537 0.905 1.00 0.00 C ATOM 364 C LEU A 27 6.248 -4.972 0.541 1.00 0.00 C ATOM 365 O LEU A 27 7.169 -4.155 0.545 1.00 0.00 O ATOM 366 CB LEU A 27 4.573 -4.785 2.391 1.00 0.00 C ATOM 367 CG LEU A 27 5.475 -4.005 3.346 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.261 -2.511 3.160 1.00 0.00 C ATOM 369 CD2 LEU A 27 5.203 -4.414 4.786 1.00 0.00 C ATOM 0 H LEU A 27 3.039 -5.607 0.673 1.00 0.00 H new ATOM 0 HA LEU A 27 4.750 -3.474 0.678 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.535 -4.536 2.613 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.695 -5.850 2.590 1.00 0.00 H new ATOM 0 HG LEU A 27 6.515 -4.237 3.118 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.908 -1.963 3.845 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.501 -2.234 2.134 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.220 -2.264 3.368 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.854 -3.849 5.454 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.162 -4.206 5.033 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.398 -5.480 4.905 1.00 0.00 H new ATOM 380 N LYS A 28 6.430 -6.266 0.291 1.00 0.00 N ATOM 381 CA LYS A 28 7.755 -6.826 0.009 1.00 0.00 C ATOM 382 C LYS A 28 8.426 -6.169 -1.194 1.00 0.00 C ATOM 383 O LYS A 28 9.650 -6.161 -1.279 1.00 0.00 O ATOM 384 CB LYS A 28 7.687 -8.346 -0.168 1.00 0.00 C ATOM 385 CG LYS A 28 6.870 -8.813 -1.359 1.00 0.00 C ATOM 386 CD LYS A 28 6.734 -10.327 -1.357 1.00 0.00 C ATOM 387 CE LYS A 28 5.994 -10.833 -2.583 1.00 0.00 C ATOM 388 NZ LYS A 28 6.748 -10.566 -3.837 1.00 0.00 N ATOM 0 H LYS A 28 5.675 -6.952 0.277 1.00 0.00 H new ATOM 0 HA LYS A 28 8.376 -6.607 0.878 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.702 -8.732 -0.268 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.267 -8.785 0.737 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.882 -8.354 -1.331 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.347 -8.487 -2.284 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.725 -10.780 -1.319 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.204 -10.642 -0.458 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.820 -11.905 -2.485 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.016 -10.355 -2.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.328 -11.111 -4.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.703 -9.551 -4.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.741 -10.849 -3.712 1.00 0.00 H new ATOM 398 N VAL A 29 7.650 -5.577 -2.100 1.00 0.00 N ATOM 399 CA VAL A 29 8.236 -4.880 -3.242 1.00 0.00 C ATOM 400 C VAL A 29 9.188 -3.782 -2.762 1.00 0.00 C ATOM 401 O VAL A 29 10.246 -3.570 -3.350 1.00 0.00 O ATOM 402 CB VAL A 29 7.179 -4.265 -4.197 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.216 -5.331 -4.700 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.426 -3.114 -3.544 1.00 0.00 C ATOM 0 H VAL A 29 6.631 -5.565 -2.067 1.00 0.00 H new ATOM 0 HA VAL A 29 8.781 -5.634 -3.810 1.00 0.00 H new ATOM 0 HB VAL A 29 7.714 -3.856 -5.054 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.485 -4.875 -5.367 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.772 -6.098 -5.240 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.701 -5.785 -3.853 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.696 -2.712 -4.246 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.912 -3.474 -2.653 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.130 -2.330 -3.265 1.00 0.00 H new ATOM 414 N HIS A 30 8.814 -3.104 -1.677 1.00 0.00 N ATOM 415 CA HIS A 30 9.636 -2.040 -1.104 1.00 0.00 C ATOM 416 C HIS A 30 10.780 -2.595 -0.254 1.00 0.00 C ATOM 417 O HIS A 30 11.308 -1.897 0.610 1.00 0.00 O ATOM 418 CB HIS A 30 8.781 -1.116 -0.240 1.00 0.00 C ATOM 419 CG HIS A 30 7.647 -0.450 -0.962 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.795 0.439 -2.008 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.314 -0.541 -0.740 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.566 0.854 -2.368 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.639 0.286 -1.625 1.00 0.00 N ATOM 0 H HIS A 30 7.942 -3.275 -1.176 1.00 0.00 H new ATOM 0 HA HIS A 30 10.064 -1.485 -1.938 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.375 -1.692 0.592 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.422 -0.346 0.189 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.676 0.729 -2.432 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.848 -1.162 0.011 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.367 1.559 -3.161 1.00 0.00 H new