USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 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 Single : A 19 THR OG1 : rot 28:sc= 0.87 USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= -2.17 (180deg=-3.14) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -4.04 K(o=-4,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 110 N THR A 19 3.656 -2.160 0.157 1.00 0.00 N ATOM 111 CA THR A 19 2.246 -1.677 0.207 1.00 0.00 C ATOM 112 C THR A 19 1.328 -2.670 -0.504 1.00 0.00 C ATOM 113 O THR A 19 0.220 -2.922 -0.078 1.00 0.00 O ATOM 114 CB THR A 19 2.263 -0.337 -0.528 1.00 0.00 C ATOM 115 OG1 THR A 19 3.586 0.182 -0.532 1.00 0.00 O ATOM 116 CG2 THR A 19 1.331 0.645 0.180 1.00 0.00 C ATOM 0 HA THR A 19 1.876 -1.576 1.227 1.00 0.00 H new ATOM 0 HB THR A 19 1.925 -0.480 -1.554 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.228 -0.558 -0.495 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.343 1.601 -0.344 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.317 0.246 0.183 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.667 0.790 1.207 1.00 0.00 H new ATOM 124 N LEU A 20 1.787 -3.242 -1.582 1.00 0.00 N ATOM 125 CA LEU A 20 0.946 -4.224 -2.319 1.00 0.00 C ATOM 126 C LEU A 20 0.443 -5.299 -1.353 1.00 0.00 C ATOM 127 O LEU A 20 -0.696 -5.717 -1.410 1.00 0.00 O ATOM 128 CB LEU A 20 1.878 -4.817 -3.373 1.00 0.00 C ATOM 129 CG LEU A 20 2.284 -3.712 -4.349 1.00 0.00 C ATOM 130 CD1 LEU A 20 3.059 -4.316 -5.521 1.00 0.00 C ATOM 131 CD2 LEU A 20 1.028 -3.014 -4.871 1.00 0.00 C ATOM 0 H LEU A 20 2.709 -3.071 -1.984 1.00 0.00 H new ATOM 0 HA LEU A 20 0.063 -3.775 -2.774 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.761 -5.245 -2.898 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.379 -5.627 -3.906 1.00 0.00 H new ATOM 0 HG LEU A 20 2.918 -2.989 -3.836 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.346 -3.525 -6.214 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.954 -4.814 -5.148 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.430 -5.041 -6.038 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.313 -2.225 -5.567 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.395 -3.739 -5.383 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.479 -2.580 -4.035 1.00 0.00 H new ATOM 143 N GLU A 21 1.281 -5.738 -0.453 1.00 0.00 N ATOM 144 CA GLU A 21 0.846 -6.772 0.528 1.00 0.00 C ATOM 145 C GLU A 21 0.059 -6.101 1.655 1.00 0.00 C ATOM 146 O GLU A 21 -0.663 -6.741 2.395 1.00 0.00 O ATOM 147 CB GLU A 21 2.137 -7.384 1.068 1.00 0.00 C ATOM 148 CG GLU A 21 1.800 -8.379 2.180 1.00 0.00 C ATOM 149 CD GLU A 21 3.090 -8.861 2.848 1.00 0.00 C ATOM 150 OE1 GLU A 21 4.153 -8.495 2.374 1.00 0.00 O ATOM 151 OE2 GLU A 21 2.992 -9.588 3.823 1.00 0.00 O ATOM 0 H GLU A 21 2.247 -5.425 -0.355 1.00 0.00 H new ATOM 0 HA GLU A 21 0.202 -7.529 0.081 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.677 -7.887 0.266 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.791 -6.601 1.451 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.151 -7.908 2.918 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.253 -9.227 1.769 1.00 0.00 H new ATOM 158 N LEU A 22 0.197 -4.810 1.784 1.00 0.00 N ATOM 159 CA LEU A 22 -0.536 -4.072 2.853 1.00 0.00 C ATOM 160 C LEU A 22 -2.037 -4.071 2.548 1.00 0.00 C ATOM 161 O LEU A 22 -2.861 -4.151 3.436 1.00 0.00 O ATOM 162 CB LEU A 22 0.032 -2.650 2.802 1.00 0.00 C ATOM 163 CG LEU A 22 -0.485 -1.836 3.990 1.00 0.00 C ATOM 164 CD1 LEU A 22 -1.986 -1.585 3.829 1.00 0.00 C ATOM 165 CD2 LEU A 22 -0.231 -2.606 5.286 1.00 0.00 C ATOM 0 H LEU A 22 0.790 -4.230 1.191 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.414 -4.522 3.838 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.121 -2.684 2.821 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.256 -2.168 1.868 1.00 0.00 H new ATOM 0 HG LEU A 22 0.038 -0.880 4.027 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.351 -1.005 4.677 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.166 -1.032 2.907 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.512 -2.539 3.789 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.599 -2.026 6.132 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.751 -3.563 5.248 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.839 -2.779 5.403 1.00 0.00 H new ATOM 177 N LEU A 23 -2.397 -3.981 1.295 1.00 0.00 N ATOM 178 CA LEU A 23 -3.846 -3.975 0.936 1.00 0.00 C ATOM 179 C LEU A 23 -4.351 -5.408 0.752 1.00 0.00 C ATOM 180 O LEU A 23 -5.539 -5.653 0.700 1.00 0.00 O ATOM 181 CB LEU A 23 -3.931 -3.206 -0.384 1.00 0.00 C ATOM 182 CG LEU A 23 -3.655 -1.721 -0.134 1.00 0.00 C ATOM 183 CD1 LEU A 23 -2.146 -1.474 -0.150 1.00 0.00 C ATOM 184 CD2 LEU A 23 -4.317 -0.883 -1.231 1.00 0.00 C ATOM 0 H LEU A 23 -1.753 -3.912 0.507 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.458 -3.517 1.713 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.209 -3.605 -1.096 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.919 -3.333 -0.827 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.063 -1.437 0.836 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.948 -0.417 0.028 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.672 -2.068 0.631 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.741 -1.761 -1.120 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.119 0.174 -1.051 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.911 -1.168 -2.202 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.393 -1.057 -1.223 1.00 0.00 H new ATOM 196 N GLU A 24 -3.461 -6.360 0.657 1.00 0.00 N ATOM 197 CA GLU A 24 -3.908 -7.770 0.479 1.00 0.00 C ATOM 198 C GLU A 24 -4.956 -8.100 1.538 1.00 0.00 C ATOM 199 O GLU A 24 -5.827 -8.923 1.335 1.00 0.00 O ATOM 200 CB GLU A 24 -2.650 -8.618 0.669 1.00 0.00 C ATOM 201 CG GLU A 24 -1.832 -8.603 -0.626 1.00 0.00 C ATOM 202 CD GLU A 24 -0.688 -9.612 -0.517 1.00 0.00 C ATOM 203 OE1 GLU A 24 -0.516 -10.170 0.554 1.00 0.00 O ATOM 204 OE2 GLU A 24 -0.002 -9.808 -1.507 1.00 0.00 O ATOM 0 H GLU A 24 -2.451 -6.223 0.695 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.361 -7.952 -0.495 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.054 -8.227 1.494 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.922 -9.641 0.929 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.470 -8.850 -1.475 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.434 -7.604 -0.806 1.00 0.00 H new ATOM 211 N GLU A 25 -4.892 -7.440 2.661 1.00 0.00 N ATOM 212 CA GLU A 25 -5.900 -7.690 3.727 1.00 0.00 C ATOM 213 C GLU A 25 -7.153 -6.876 3.413 1.00 0.00 C ATOM 214 O GLU A 25 -8.245 -7.191 3.845 1.00 0.00 O ATOM 215 CB GLU A 25 -5.247 -7.211 5.025 1.00 0.00 C ATOM 216 CG GLU A 25 -5.155 -5.684 5.023 1.00 0.00 C ATOM 217 CD GLU A 25 -4.790 -5.198 6.428 1.00 0.00 C ATOM 218 OE1 GLU A 25 -4.877 -5.993 7.350 1.00 0.00 O ATOM 219 OE2 GLU A 25 -4.431 -4.039 6.557 1.00 0.00 O ATOM 0 H GLU A 25 -4.186 -6.739 2.886 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.193 -8.737 3.803 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.829 -7.549 5.882 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -4.252 -7.645 5.124 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.404 -5.354 4.305 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.106 -5.251 4.711 1.00 0.00 H new ATOM 226 N LEU A 26 -6.995 -5.834 2.641 1.00 0.00 N ATOM 227 CA LEU A 26 -8.162 -4.990 2.263 1.00 0.00 C ATOM 228 C LEU A 26 -8.935 -5.677 1.136 1.00 0.00 C ATOM 229 O LEU A 26 -10.141 -5.568 1.037 1.00 0.00 O ATOM 230 CB LEU A 26 -7.551 -3.675 1.776 1.00 0.00 C ATOM 231 CG LEU A 26 -6.965 -2.910 2.964 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.168 -1.708 2.453 1.00 0.00 C ATOM 233 CD2 LEU A 26 -8.102 -2.422 3.865 1.00 0.00 C ATOM 0 H LEU A 26 -6.101 -5.531 2.254 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.858 -4.829 3.086 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.773 -3.875 1.040 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.311 -3.071 1.281 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.307 -3.567 3.532 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.750 -1.162 3.299 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.359 -2.055 1.810 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.826 -1.050 1.886 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.686 -1.877 4.712 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.759 -1.764 3.297 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.671 -3.278 4.228 1.00 0.00 H new ATOM 245 N LYS A 27 -8.244 -6.393 0.292 1.00 0.00 N ATOM 246 CA LYS A 27 -8.928 -7.101 -0.827 1.00 0.00 C ATOM 247 C LYS A 27 -9.908 -8.128 -0.264 1.00 0.00 C ATOM 248 O LYS A 27 -11.012 -8.280 -0.747 1.00 0.00 O ATOM 249 CB LYS A 27 -7.810 -7.812 -1.584 1.00 0.00 C ATOM 250 CG LYS A 27 -8.386 -8.516 -2.814 1.00 0.00 C ATOM 251 CD LYS A 27 -7.481 -9.689 -3.196 1.00 0.00 C ATOM 252 CE LYS A 27 -8.099 -10.999 -2.697 1.00 0.00 C ATOM 253 NZ LYS A 27 -8.198 -10.840 -1.219 1.00 0.00 N ATOM 0 H LYS A 27 -7.232 -6.519 0.329 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.492 -6.421 -1.466 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.049 -7.093 -1.888 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.321 -8.537 -0.933 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.394 -8.873 -2.604 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.463 -7.815 -3.645 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.352 -9.725 -4.278 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.491 -9.554 -2.761 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.079 -11.168 -3.142 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.477 -11.855 -2.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.283 -11.776 -0.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.345 -10.363 -0.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.036 -10.269 -0.987 1.00 0.00 H new ATOM 267 N SER A 28 -9.510 -8.836 0.757 1.00 0.00 N ATOM 268 CA SER A 28 -10.418 -9.852 1.351 1.00 0.00 C ATOM 269 C SER A 28 -11.745 -9.188 1.693 1.00 0.00 C ATOM 270 O SER A 28 -12.804 -9.745 1.481 1.00 0.00 O ATOM 271 CB SER A 28 -9.708 -10.337 2.615 1.00 0.00 C ATOM 272 OG SER A 28 -8.458 -10.911 2.261 1.00 0.00 O ATOM 0 H SER A 28 -8.597 -8.754 1.204 1.00 0.00 H new ATOM 0 HA SER A 28 -10.629 -10.682 0.677 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.557 -9.505 3.303 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.325 -11.071 3.133 1.00 0.00 H new ATOM 0 HG SER A 28 -8.000 -11.221 3.070 1.00 0.00 H new ATOM 278 N GLU A 29 -11.699 -7.987 2.196 1.00 0.00 N ATOM 279 CA GLU A 29 -12.964 -7.281 2.518 1.00 0.00 C ATOM 280 C GLU A 29 -13.750 -7.108 1.223 1.00 0.00 C ATOM 281 O GLU A 29 -14.898 -7.491 1.122 1.00 0.00 O ATOM 282 CB GLU A 29 -12.545 -5.925 3.091 1.00 0.00 C ATOM 283 CG GLU A 29 -13.789 -5.163 3.553 1.00 0.00 C ATOM 284 CD GLU A 29 -14.284 -5.748 4.877 1.00 0.00 C ATOM 285 OE1 GLU A 29 -14.010 -6.910 5.127 1.00 0.00 O ATOM 286 OE2 GLU A 29 -14.928 -5.024 5.619 1.00 0.00 O ATOM 0 H GLU A 29 -10.844 -7.468 2.396 1.00 0.00 H new ATOM 0 HA GLU A 29 -13.591 -7.819 3.229 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.860 -6.067 3.927 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.011 -5.348 2.336 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -13.556 -4.105 3.675 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -14.572 -5.232 2.798 1.00 0.00 H new ATOM 293 N ALA A 30 -13.125 -6.571 0.213 1.00 0.00 N ATOM 294 CA ALA A 30 -13.835 -6.418 -1.083 1.00 0.00 C ATOM 295 C ALA A 30 -14.320 -7.794 -1.523 1.00 0.00 C ATOM 296 O ALA A 30 -15.467 -7.976 -1.883 1.00 0.00 O ATOM 297 CB ALA A 30 -12.793 -5.868 -2.055 1.00 0.00 C ATOM 0 H ALA A 30 -12.162 -6.235 0.229 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.699 -5.755 -1.029 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -13.248 -5.729 -3.036 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.423 -4.911 -1.688 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -11.964 -6.571 -2.136 1.00 0.00 H new ATOM 303 N VAL A 31 -13.459 -8.776 -1.462 1.00 0.00 N ATOM 304 CA VAL A 31 -13.889 -10.149 -1.841 1.00 0.00 C ATOM 305 C VAL A 31 -14.964 -10.606 -0.856 1.00 0.00 C ATOM 306 O VAL A 31 -15.822 -11.406 -1.172 1.00 0.00 O ATOM 307 CB VAL A 31 -12.633 -11.014 -1.726 1.00 0.00 C ATOM 308 CG1 VAL A 31 -12.999 -12.481 -1.961 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.613 -10.568 -2.776 1.00 0.00 C ATOM 0 H VAL A 31 -12.486 -8.686 -1.169 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.308 -10.209 -2.845 1.00 0.00 H new ATOM 0 HB VAL A 31 -12.204 -10.903 -0.730 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.104 -13.097 -1.879 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.727 -12.798 -1.215 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.427 -12.594 -2.957 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.716 -11.183 -2.696 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.043 -10.680 -3.771 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.352 -9.523 -2.609 1.00 0.00 H new ATOM 319 N ARG A 32 -14.926 -10.075 0.338 1.00 0.00 N ATOM 320 CA ARG A 32 -15.944 -10.436 1.361 1.00 0.00 C ATOM 321 C ARG A 32 -17.241 -9.678 1.076 1.00 0.00 C ATOM 322 O ARG A 32 -18.325 -10.133 1.383 1.00 0.00 O ATOM 323 CB ARG A 32 -15.350 -9.968 2.691 1.00 0.00 C ATOM 324 CG ARG A 32 -14.483 -11.074 3.286 1.00 0.00 C ATOM 325 CD ARG A 32 -13.457 -10.455 4.238 1.00 0.00 C ATOM 326 NE ARG A 32 -12.929 -11.598 5.033 1.00 0.00 N ATOM 327 CZ ARG A 32 -12.187 -11.373 6.082 1.00 0.00 C ATOM 328 NH1 ARG A 32 -12.467 -10.374 6.876 1.00 0.00 N ATOM 329 NH2 ARG A 32 -11.165 -12.142 6.336 1.00 0.00 N ATOM 0 H ARG A 32 -14.226 -9.401 0.648 1.00 0.00 H new ATOM 0 HA ARG A 32 -16.173 -11.502 1.366 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -14.754 -9.069 2.537 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -16.149 -9.706 3.385 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -15.105 -11.792 3.820 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.975 -11.621 2.492 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.660 -9.955 3.688 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.918 -9.706 4.882 1.00 0.00 H new ATOM 0 HE ARG A 32 -13.147 -12.556 4.758 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.265 -9.771 6.675 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.888 -10.197 7.697 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.945 -12.920 5.714 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.585 -11.965 7.156 1.00 0.00 H new ATOM 343 N HIS A 33 -17.129 -8.512 0.496 1.00 0.00 N ATOM 344 CA HIS A 33 -18.343 -7.699 0.195 1.00 0.00 C ATOM 345 C HIS A 33 -18.286 -7.175 -1.243 1.00 0.00 C ATOM 346 O HIS A 33 -17.763 -6.091 -1.437 1.00 0.00 O ATOM 347 CB HIS A 33 -18.293 -6.539 1.193 1.00 0.00 C ATOM 348 CG HIS A 33 -17.929 -7.066 2.556 1.00 0.00 C ATOM 349 ND1 HIS A 33 -18.871 -7.624 3.405 1.00 0.00 N ATOM 350 CD2 HIS A 33 -16.731 -7.138 3.224 1.00 0.00 C ATOM 351 CE1 HIS A 33 -18.231 -8.006 4.525 1.00 0.00 C ATOM 352 NE2 HIS A 33 -16.924 -7.732 4.468 1.00 0.00 N ATOM 353 OXT HIS A 33 -18.768 -7.868 -2.125 1.00 0.00 O ATOM 0 H HIS A 33 -16.245 -8.087 0.217 1.00 0.00 H new ATOM 0 HA HIS A 33 -19.263 -8.277 0.284 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -17.561 -5.799 0.870 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -19.259 -6.036 1.232 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -15.784 -6.787 2.842 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -18.715 -8.477 5.368 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -16.220 -7.918 5.182 1.00 0.00 H new