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 156:sc= 2.14 USER MOD Set 1.2: A 13 CYS SG : rot -39:sc= 1.88 USER MOD Set 1.3: A 15 SER OG : rot 89:sc= 1.41 USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.391 K(o=2.9,f=1) USER MOD Set 1.5: A 30 HIS : no HE2:sc= -2.89 K(o=2.9,f=1.4) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.138 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 -4.383 2.007 1.615 1.00 0.00 N ATOM 107 CA VAL A 9 -3.371 2.545 0.740 1.00 0.00 C ATOM 108 C VAL A 9 -1.984 2.330 1.328 1.00 0.00 C ATOM 109 O VAL A 9 -1.782 2.425 2.546 1.00 0.00 O ATOM 110 CB VAL A 9 -3.614 4.042 0.487 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.235 4.895 1.687 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.899 4.507 -0.768 1.00 0.00 C ATOM 0 HA VAL A 9 -3.430 2.017 -0.212 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.685 4.171 0.332 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.424 5.945 1.462 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.831 4.596 2.549 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.177 4.757 1.912 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.088 5.569 -0.922 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.827 4.342 -0.659 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.267 3.944 -1.626 1.00 0.00 H new ATOM 122 N CYS A 10 -1.057 1.960 0.466 1.00 0.00 N ATOM 123 CA CYS A 10 0.293 1.643 0.876 1.00 0.00 C ATOM 124 C CYS A 10 0.951 2.828 1.566 1.00 0.00 C ATOM 125 O CYS A 10 0.878 3.963 1.095 1.00 0.00 O ATOM 126 CB CYS A 10 1.099 1.229 -0.341 1.00 0.00 C ATOM 127 SG CYS A 10 2.843 0.845 -0.014 1.00 0.00 S ATOM 0 H CYS A 10 -1.220 1.871 -0.537 1.00 0.00 H new ATOM 0 HA CYS A 10 0.259 0.822 1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.628 0.354 -0.789 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.051 2.030 -1.079 1.00 0.00 H new ATOM 0 HG CYS A 10 3.292 0.047 -0.937 1.00 0.00 H new ATOM 131 N ARG A 11 1.590 2.544 2.684 1.00 0.00 N ATOM 132 CA ARG A 11 2.276 3.561 3.457 1.00 0.00 C ATOM 133 C ARG A 11 3.571 3.984 2.775 1.00 0.00 C ATOM 134 O ARG A 11 4.006 5.128 2.914 1.00 0.00 O ATOM 135 CB ARG A 11 2.541 3.063 4.879 1.00 0.00 C ATOM 136 CG ARG A 11 3.376 1.797 4.954 1.00 0.00 C ATOM 137 CD ARG A 11 3.531 1.341 6.392 1.00 0.00 C ATOM 138 NE ARG A 11 4.199 2.344 7.217 1.00 0.00 N ATOM 139 CZ ARG A 11 4.337 2.242 8.538 1.00 0.00 C ATOM 140 NH1 ARG A 11 3.784 1.227 9.189 1.00 0.00 N ATOM 141 NH2 ARG A 11 5.011 3.166 9.212 1.00 0.00 N ATOM 0 H ARG A 11 1.648 1.606 3.081 1.00 0.00 H new ATOM 0 HA ARG A 11 1.632 4.438 3.517 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.046 3.850 5.439 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.586 2.884 5.372 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.905 1.009 4.366 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.358 1.977 4.516 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.548 1.124 6.811 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.101 0.412 6.418 1.00 0.00 H new ATOM 0 HE ARG A 11 4.582 3.169 6.756 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.252 0.523 8.678 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.891 1.151 10.201 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.425 3.957 8.718 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.115 3.085 10.223 1.00 0.00 H new ATOM 152 N ILE A 12 4.214 3.048 2.082 1.00 0.00 N ATOM 153 CA ILE A 12 5.487 3.333 1.439 1.00 0.00 C ATOM 154 C ILE A 12 5.282 4.110 0.142 1.00 0.00 C ATOM 155 O ILE A 12 5.823 5.206 -0.015 1.00 0.00 O ATOM 156 CB ILE A 12 6.287 2.057 1.130 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.474 1.198 2.388 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.642 2.440 0.546 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.274 1.872 3.480 1.00 0.00 C ATOM 0 H ILE A 12 3.876 2.094 1.954 1.00 0.00 H new ATOM 0 HA ILE A 12 6.056 3.934 2.148 1.00 0.00 H new ATOM 0 HB ILE A 12 5.729 1.464 0.405 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.493 0.931 2.782 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.970 0.268 2.110 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.212 1.537 0.326 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.495 3.009 -0.372 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.190 3.048 1.266 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.361 1.201 4.334 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.269 2.114 3.106 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.769 2.788 3.788 1.00 0.00 H new ATOM 170 N CYS A 13 4.398 3.622 -0.723 1.00 0.00 N ATOM 171 CA CYS A 13 4.036 4.383 -1.905 1.00 0.00 C ATOM 172 C CYS A 13 2.650 5.000 -1.713 1.00 0.00 C ATOM 173 O CYS A 13 2.418 5.693 -0.723 1.00 0.00 O ATOM 174 CB CYS A 13 4.166 3.558 -3.215 1.00 0.00 C ATOM 175 SG CYS A 13 3.048 2.123 -3.436 1.00 0.00 S ATOM 0 H CYS A 13 3.929 2.721 -0.628 1.00 0.00 H new ATOM 0 HA CYS A 13 4.751 5.196 -2.026 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.011 4.236 -4.054 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.192 3.197 -3.283 1.00 0.00 H new ATOM 0 HG CYS A 13 2.914 1.499 -2.303 1.00 0.00 H new ATOM 179 N LEU A 14 1.737 4.713 -2.626 1.00 0.00 N ATOM 180 CA LEU A 14 0.360 5.197 -2.551 1.00 0.00 C ATOM 181 C LEU A 14 -0.543 4.340 -3.418 1.00 0.00 C ATOM 182 O LEU A 14 -1.497 4.828 -4.027 1.00 0.00 O ATOM 183 CB LEU A 14 0.242 6.667 -2.994 1.00 0.00 C ATOM 184 CG LEU A 14 0.749 7.711 -1.999 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.659 9.106 -2.598 1.00 0.00 C ATOM 186 CD2 LEU A 14 -0.062 7.636 -0.712 1.00 0.00 C ATOM 0 H LEU A 14 1.926 4.136 -3.445 1.00 0.00 H new ATOM 0 HA LEU A 14 0.050 5.130 -1.508 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.790 6.789 -3.928 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.806 6.878 -3.209 1.00 0.00 H new ATOM 0 HG LEU A 14 1.794 7.501 -1.773 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.024 9.836 -1.876 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.267 9.154 -3.501 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.379 9.329 -2.847 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.304 8.382 -0.007 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.112 7.829 -0.932 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.041 6.643 -0.275 1.00 0.00 H new ATOM 197 N SER A 15 -0.293 3.045 -3.401 1.00 0.00 N ATOM 198 CA SER A 15 -1.145 2.109 -4.104 1.00 0.00 C ATOM 199 C SER A 15 -2.310 1.693 -3.206 1.00 0.00 C ATOM 200 O SER A 15 -2.095 1.214 -2.091 1.00 0.00 O ATOM 201 CB SER A 15 -0.324 0.894 -4.534 1.00 0.00 C ATOM 202 OG SER A 15 0.779 1.291 -5.333 1.00 0.00 O ATOM 0 H SER A 15 0.492 2.619 -2.909 1.00 0.00 H new ATOM 0 HA SER A 15 -1.555 2.583 -4.996 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.032 0.360 -3.653 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.954 0.202 -5.093 1.00 0.00 H new ATOM 0 HG SER A 15 1.546 1.488 -4.756 1.00 0.00 H new ATOM 207 N ALA A 16 -3.531 1.858 -3.693 1.00 0.00 N ATOM 208 CA ALA A 16 -4.714 1.468 -2.935 1.00 0.00 C ATOM 209 C ALA A 16 -5.087 0.018 -3.231 1.00 0.00 C ATOM 210 O ALA A 16 -5.056 -0.411 -4.386 1.00 0.00 O ATOM 211 CB ALA A 16 -5.881 2.400 -3.232 1.00 0.00 C ATOM 0 H ALA A 16 -3.730 2.259 -4.609 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.481 1.550 -1.873 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.752 2.088 -2.655 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.611 3.420 -2.959 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.117 2.360 -4.295 1.00 0.00 H new ATOM 217 N PHE A 17 -5.469 -0.727 -2.201 1.00 0.00 N ATOM 218 CA PHE A 17 -5.879 -2.117 -2.375 1.00 0.00 C ATOM 219 C PHE A 17 -7.156 -2.396 -1.599 1.00 0.00 C ATOM 220 O PHE A 17 -7.378 -1.827 -0.534 1.00 0.00 O ATOM 221 CB PHE A 17 -4.799 -3.114 -1.919 1.00 0.00 C ATOM 222 CG PHE A 17 -3.485 -3.006 -2.642 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.610 -1.967 -2.378 1.00 0.00 C ATOM 224 CD2 PHE A 17 -3.108 -3.974 -3.561 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.395 -1.886 -3.025 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.891 -3.899 -4.209 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.035 -2.851 -3.941 1.00 0.00 C ATOM 0 H PHE A 17 -5.504 -0.394 -1.238 1.00 0.00 H new ATOM 0 HA PHE A 17 -6.044 -2.257 -3.443 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.622 -2.972 -0.853 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.184 -4.126 -2.046 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.882 -1.211 -1.657 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.775 -4.797 -3.772 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.725 -1.066 -2.814 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.610 -4.659 -4.924 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.084 -2.787 -4.448 1.00 0.00 H new ATOM 236 N THR A 18 -7.973 -3.293 -2.130 1.00 0.00 N ATOM 237 CA THR A 18 -9.215 -3.693 -1.483 1.00 0.00 C ATOM 238 C THR A 18 -8.961 -4.306 -0.113 1.00 0.00 C ATOM 239 O THR A 18 -9.746 -4.135 0.819 1.00 0.00 O ATOM 240 CB THR A 18 -9.963 -4.728 -2.339 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.081 -5.812 -2.685 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.514 -4.104 -3.602 1.00 0.00 C ATOM 0 H THR A 18 -7.796 -3.763 -3.018 1.00 0.00 H new ATOM 0 HA THR A 18 -9.815 -2.790 -1.369 1.00 0.00 H new ATOM 0 HB THR A 18 -10.798 -5.106 -1.750 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.566 -6.467 -3.229 1.00 0.00 H new ATOM 0 HG21 THR A 18 -11.037 -4.863 -4.184 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.208 -3.305 -3.340 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.695 -3.694 -4.193 1.00 0.00 H new ATOM 250 N THR A 19 -7.970 -5.168 -0.053 1.00 0.00 N ATOM 251 CA THR A 19 -7.743 -5.963 1.129 1.00 0.00 C ATOM 252 C THR A 19 -6.372 -5.688 1.724 1.00 0.00 C ATOM 253 O THR A 19 -5.383 -5.553 0.995 1.00 0.00 O ATOM 254 CB THR A 19 -7.863 -7.466 0.813 1.00 0.00 C ATOM 255 OG1 THR A 19 -6.839 -7.855 -0.114 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.229 -7.789 0.220 1.00 0.00 C ATOM 0 H THR A 19 -7.309 -5.335 -0.811 1.00 0.00 H new ATOM 0 HA THR A 19 -8.507 -5.684 1.854 1.00 0.00 H new ATOM 0 HB THR A 19 -7.745 -8.019 1.745 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.920 -8.812 -0.309 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.289 -8.856 0.005 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.008 -7.517 0.932 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.368 -7.225 -0.702 1.00 0.00 H new ATOM 346 N HIS A 26 2.063 -6.983 -1.227 1.00 0.00 N ATOM 347 CA HIS A 26 2.611 -5.841 -1.957 1.00 0.00 C ATOM 348 C HIS A 26 3.873 -5.301 -1.276 1.00 0.00 C ATOM 349 O HIS A 26 4.778 -4.802 -1.940 1.00 0.00 O ATOM 350 CB HIS A 26 1.556 -4.724 -2.032 1.00 0.00 C ATOM 351 CG HIS A 26 2.095 -3.406 -2.504 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.450 -3.112 -3.806 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.444 -2.327 -1.770 1.00 0.00 C ATOM 354 CE1 HIS A 26 2.999 -1.881 -3.808 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.011 -1.371 -2.588 1.00 0.00 N ATOM 0 HA HIS A 26 2.877 -6.174 -2.960 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.756 -5.039 -2.702 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.112 -4.591 -1.045 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.320 -3.716 -4.618 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.301 -2.228 -0.704 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.378 -1.379 -4.686 1.00 0.00 H new ATOM 362 N LEU A 27 3.822 -5.229 0.048 1.00 0.00 N ATOM 363 CA LEU A 27 4.842 -4.542 0.839 1.00 0.00 C ATOM 364 C LEU A 27 6.269 -4.983 0.495 1.00 0.00 C ATOM 365 O LEU A 27 7.202 -4.177 0.575 1.00 0.00 O ATOM 366 CB LEU A 27 4.573 -4.759 2.330 1.00 0.00 C ATOM 367 CG LEU A 27 5.498 -3.988 3.275 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.364 -2.491 3.038 1.00 0.00 C ATOM 369 CD2 LEU A 27 5.185 -4.329 4.725 1.00 0.00 C ATOM 0 H LEU A 27 3.075 -5.643 0.605 1.00 0.00 H new ATOM 0 HA LEU A 27 4.774 -3.482 0.593 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.543 -4.474 2.543 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.661 -5.823 2.548 1.00 0.00 H new ATOM 0 HG LEU A 27 6.527 -4.282 3.069 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.027 -1.954 3.717 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.635 -2.260 2.008 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.334 -2.185 3.220 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.852 -3.772 5.382 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.152 -4.062 4.947 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.326 -5.398 4.886 1.00 0.00 H new ATOM 380 N LYS A 28 6.450 -6.268 0.200 1.00 0.00 N ATOM 381 CA LYS A 28 7.783 -6.826 -0.049 1.00 0.00 C ATOM 382 C LYS A 28 8.554 -6.055 -1.117 1.00 0.00 C ATOM 383 O LYS A 28 9.776 -5.977 -1.046 1.00 0.00 O ATOM 384 CB LYS A 28 7.712 -8.303 -0.443 1.00 0.00 C ATOM 385 CG LYS A 28 6.949 -8.573 -1.733 1.00 0.00 C ATOM 386 CD LYS A 28 7.089 -10.022 -2.169 1.00 0.00 C ATOM 387 CE LYS A 28 8.541 -10.364 -2.469 1.00 0.00 C ATOM 388 NZ LYS A 28 8.713 -11.764 -2.936 1.00 0.00 N ATOM 0 H LYS A 28 5.691 -6.946 0.127 1.00 0.00 H new ATOM 0 HA LYS A 28 8.322 -6.731 0.894 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.726 -8.688 -0.548 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.241 -8.861 0.367 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.895 -8.335 -1.590 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.320 -7.917 -2.521 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.711 -10.679 -1.386 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.479 -10.199 -3.055 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.922 -9.682 -3.229 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.140 -10.208 -1.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.719 -11.945 -3.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.376 -12.419 -2.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.164 -11.909 -3.807 1.00 0.00 H new ATOM 398 N VAL A 29 7.860 -5.543 -2.129 1.00 0.00 N ATOM 399 CA VAL A 29 8.524 -4.848 -3.229 1.00 0.00 C ATOM 400 C VAL A 29 9.419 -3.720 -2.708 1.00 0.00 C ATOM 401 O VAL A 29 10.491 -3.459 -3.256 1.00 0.00 O ATOM 402 CB VAL A 29 7.518 -4.278 -4.262 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.643 -5.383 -4.831 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.660 -3.169 -3.663 1.00 0.00 C ATOM 0 H VAL A 29 6.845 -5.595 -2.211 1.00 0.00 H new ATOM 0 HA VAL A 29 9.139 -5.593 -3.735 1.00 0.00 H new ATOM 0 HB VAL A 29 8.099 -3.842 -5.075 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.945 -4.959 -5.553 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.270 -6.126 -5.325 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.086 -5.858 -4.024 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.968 -2.796 -4.418 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.096 -3.562 -2.817 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.301 -2.355 -3.325 1.00 0.00 H new ATOM 414 N HIS A 30 8.972 -3.048 -1.649 1.00 0.00 N ATOM 415 CA HIS A 30 9.728 -1.946 -1.064 1.00 0.00 C ATOM 416 C HIS A 30 10.841 -2.434 -0.133 1.00 0.00 C ATOM 417 O HIS A 30 11.290 -1.685 0.739 1.00 0.00 O ATOM 418 CB HIS A 30 8.795 -1.040 -0.270 1.00 0.00 C ATOM 419 CG HIS A 30 7.675 -0.439 -1.064 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.839 0.435 -2.121 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.341 -0.577 -0.900 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.610 0.796 -2.546 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.674 0.206 -1.827 1.00 0.00 N ATOM 0 H HIS A 30 8.089 -3.249 -1.179 1.00 0.00 H new ATOM 0 HA HIS A 30 10.186 -1.402 -1.890 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.370 -1.613 0.554 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.382 -0.234 0.171 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.728 0.750 -2.510 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.867 -1.203 -0.158 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.419 1.475 -3.363 1.00 0.00 H new