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 31:sc= 0.251 USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= -1.67 (180deg=-2.79) USER MOD Single : A 28 SER OG : rot 180:sc= -0.409 USER MOD Single : A 33 HIS : no HD1:sc= -4.01 K(o=-4,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 110 N THR A 19 3.579 -2.530 0.750 1.00 0.00 N ATOM 111 CA THR A 19 2.205 -1.985 0.535 1.00 0.00 C ATOM 112 C THR A 19 1.333 -3.025 -0.170 1.00 0.00 C ATOM 113 O THR A 19 0.233 -3.319 0.256 1.00 0.00 O ATOM 114 CB THR A 19 2.391 -0.748 -0.351 1.00 0.00 C ATOM 115 OG1 THR A 19 3.284 0.163 0.277 1.00 0.00 O ATOM 116 CG2 THR A 19 1.038 -0.065 -0.568 1.00 0.00 C ATOM 0 HA THR A 19 1.711 -1.735 1.474 1.00 0.00 H new ATOM 0 HB THR A 19 2.804 -1.054 -1.312 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.933 -0.335 0.817 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.171 0.814 -1.198 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.354 -0.760 -1.055 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.625 0.237 0.394 1.00 0.00 H new ATOM 124 N LEU A 20 1.815 -3.593 -1.242 1.00 0.00 N ATOM 125 CA LEU A 20 1.009 -4.621 -1.957 1.00 0.00 C ATOM 126 C LEU A 20 0.460 -5.627 -0.944 1.00 0.00 C ATOM 127 O LEU A 20 -0.731 -5.855 -0.862 1.00 0.00 O ATOM 128 CB LEU A 20 1.986 -5.293 -2.925 1.00 0.00 C ATOM 129 CG LEU A 20 2.017 -4.524 -4.254 1.00 0.00 C ATOM 130 CD1 LEU A 20 2.001 -3.014 -3.989 1.00 0.00 C ATOM 131 CD2 LEU A 20 3.291 -4.887 -5.019 1.00 0.00 C ATOM 0 H LEU A 20 2.727 -3.391 -1.651 1.00 0.00 H new ATOM 0 HA LEU A 20 0.156 -4.198 -2.487 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.984 -5.321 -2.487 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.686 -6.326 -3.100 1.00 0.00 H new ATOM 0 HG LEU A 20 1.140 -4.794 -4.842 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.023 -2.478 -4.938 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.095 -2.750 -3.444 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.874 -2.739 -3.397 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.316 -4.343 -5.963 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.163 -4.619 -4.422 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.303 -5.959 -5.218 1.00 0.00 H new ATOM 143 N GLU A 21 1.317 -6.215 -0.153 1.00 0.00 N ATOM 144 CA GLU A 21 0.836 -7.186 0.868 1.00 0.00 C ATOM 145 C GLU A 21 0.090 -6.430 1.968 1.00 0.00 C ATOM 146 O GLU A 21 -0.705 -6.992 2.696 1.00 0.00 O ATOM 147 CB GLU A 21 2.097 -7.844 1.428 1.00 0.00 C ATOM 148 CG GLU A 21 1.701 -8.942 2.418 1.00 0.00 C ATOM 149 CD GLU A 21 2.941 -9.417 3.177 1.00 0.00 C ATOM 150 OE1 GLU A 21 3.852 -9.909 2.533 1.00 0.00 O ATOM 151 OE2 GLU A 21 2.958 -9.279 4.389 1.00 0.00 O ATOM 0 H GLU A 21 2.326 -6.065 -0.170 1.00 0.00 H new ATOM 0 HA GLU A 21 0.153 -7.927 0.454 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.690 -8.267 0.617 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.720 -7.099 1.924 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.956 -8.564 3.118 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.244 -9.777 1.887 1.00 0.00 H new ATOM 158 N LEU A 22 0.338 -5.153 2.087 1.00 0.00 N ATOM 159 CA LEU A 22 -0.361 -4.349 3.129 1.00 0.00 C ATOM 160 C LEU A 22 -1.845 -4.244 2.781 1.00 0.00 C ATOM 161 O LEU A 22 -2.700 -4.220 3.645 1.00 0.00 O ATOM 162 CB LEU A 22 0.302 -2.970 3.079 1.00 0.00 C ATOM 163 CG LEU A 22 -0.168 -2.120 4.265 1.00 0.00 C ATOM 164 CD1 LEU A 22 -1.592 -1.626 4.007 1.00 0.00 C ATOM 165 CD2 LEU A 22 -0.140 -2.963 5.542 1.00 0.00 C ATOM 0 H LEU A 22 0.995 -4.632 1.507 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.289 -4.794 4.122 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.386 -3.077 3.105 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.053 -2.471 2.142 1.00 0.00 H new ATOM 0 HG LEU A 22 0.496 -1.264 4.383 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.926 -1.022 4.850 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.609 -1.023 3.099 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.258 -2.481 3.887 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.474 -2.358 6.385 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.802 -3.821 5.426 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.876 -3.311 5.726 1.00 0.00 H new ATOM 177 N LEU A 23 -2.158 -4.192 1.515 1.00 0.00 N ATOM 178 CA LEU A 23 -3.584 -4.102 1.102 1.00 0.00 C ATOM 179 C LEU A 23 -4.092 -5.487 0.703 1.00 0.00 C ATOM 180 O LEU A 23 -5.281 -5.736 0.673 1.00 0.00 O ATOM 181 CB LEU A 23 -3.596 -3.152 -0.095 1.00 0.00 C ATOM 182 CG LEU A 23 -3.063 -1.784 0.338 1.00 0.00 C ATOM 183 CD1 LEU A 23 -3.007 -0.848 -0.870 1.00 0.00 C ATOM 184 CD2 LEU A 23 -3.987 -1.189 1.401 1.00 0.00 C ATOM 0 H LEU A 23 -1.485 -4.208 0.749 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.230 -3.742 1.903 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.982 -3.556 -0.900 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.609 -3.053 -0.485 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.061 -1.902 0.751 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.627 0.125 -0.559 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.346 -1.270 -1.627 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.008 -0.731 -1.286 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.607 -0.215 1.709 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.989 -1.074 0.989 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.024 -1.854 2.264 1.00 0.00 H new ATOM 196 N GLU A 24 -3.200 -6.396 0.407 1.00 0.00 N ATOM 197 CA GLU A 24 -3.642 -7.766 0.025 1.00 0.00 C ATOM 198 C GLU A 24 -4.653 -8.264 1.054 1.00 0.00 C ATOM 199 O GLU A 24 -5.515 -9.069 0.762 1.00 0.00 O ATOM 200 CB GLU A 24 -2.376 -8.623 0.049 1.00 0.00 C ATOM 201 CG GLU A 24 -1.653 -8.501 -1.294 1.00 0.00 C ATOM 202 CD GLU A 24 -2.270 -9.479 -2.297 1.00 0.00 C ATOM 203 OE1 GLU A 24 -3.080 -10.291 -1.882 1.00 0.00 O ATOM 204 OE2 GLU A 24 -1.922 -9.397 -3.463 1.00 0.00 O ATOM 0 H GLU A 24 -2.191 -6.249 0.414 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.120 -7.800 -0.954 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.721 -8.300 0.858 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.632 -9.664 0.243 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.731 -7.481 -1.670 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.591 -8.714 -1.168 1.00 0.00 H new ATOM 211 N GLU A 25 -4.560 -7.768 2.257 1.00 0.00 N ATOM 212 CA GLU A 25 -5.524 -8.184 3.312 1.00 0.00 C ATOM 213 C GLU A 25 -6.790 -7.336 3.189 1.00 0.00 C ATOM 214 O GLU A 25 -7.871 -7.748 3.562 1.00 0.00 O ATOM 215 CB GLU A 25 -4.813 -7.917 4.640 1.00 0.00 C ATOM 216 CG GLU A 25 -4.629 -6.411 4.830 1.00 0.00 C ATOM 217 CD GLU A 25 -3.647 -6.159 5.975 1.00 0.00 C ATOM 218 OE1 GLU A 25 -3.331 -7.106 6.677 1.00 0.00 O ATOM 219 OE2 GLU A 25 -3.228 -5.024 6.131 1.00 0.00 O ATOM 0 H GLU A 25 -3.857 -7.092 2.554 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.819 -9.230 3.230 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.394 -8.329 5.465 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -3.844 -8.416 4.652 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.256 -5.960 3.910 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.588 -5.941 5.049 1.00 0.00 H new ATOM 226 N LEU A 26 -6.661 -6.155 2.644 1.00 0.00 N ATOM 227 CA LEU A 26 -7.852 -5.283 2.467 1.00 0.00 C ATOM 228 C LEU A 26 -8.596 -5.706 1.200 1.00 0.00 C ATOM 229 O LEU A 26 -9.800 -5.575 1.095 1.00 0.00 O ATOM 230 CB LEU A 26 -7.291 -3.867 2.319 1.00 0.00 C ATOM 231 CG LEU A 26 -6.813 -3.357 3.682 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.081 -2.024 3.499 1.00 0.00 C ATOM 233 CD2 LEU A 26 -8.016 -3.155 4.606 1.00 0.00 C ATOM 0 H LEU A 26 -5.781 -5.759 2.315 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.554 -5.347 3.298 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.464 -3.865 1.609 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.056 -3.202 1.919 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.136 -4.088 4.125 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.740 -1.660 4.468 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.222 -2.167 2.843 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.759 -1.295 3.055 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.674 -2.792 5.575 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.695 -2.426 4.165 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.537 -4.103 4.737 1.00 0.00 H new ATOM 245 N LYS A 27 -7.881 -6.228 0.238 1.00 0.00 N ATOM 246 CA LYS A 27 -8.534 -6.681 -1.022 1.00 0.00 C ATOM 247 C LYS A 27 -9.500 -7.820 -0.710 1.00 0.00 C ATOM 248 O LYS A 27 -10.639 -7.818 -1.131 1.00 0.00 O ATOM 249 CB LYS A 27 -7.391 -7.179 -1.903 1.00 0.00 C ATOM 250 CG LYS A 27 -7.915 -7.473 -3.310 1.00 0.00 C ATOM 251 CD LYS A 27 -7.021 -8.523 -3.974 1.00 0.00 C ATOM 252 CE LYS A 27 -7.713 -9.887 -3.932 1.00 0.00 C ATOM 253 NZ LYS A 27 -7.891 -10.184 -2.480 1.00 0.00 N ATOM 0 H LYS A 27 -6.870 -6.360 0.272 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.104 -5.890 -1.509 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.601 -6.430 -1.948 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.953 -8.079 -1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.943 -7.833 -3.260 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.926 -6.560 -3.905 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.815 -8.240 -5.006 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.061 -8.575 -3.461 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.672 -9.860 -4.450 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.109 -10.652 -4.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.035 -11.206 -2.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.043 -9.885 -1.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.719 -9.669 -2.119 1.00 0.00 H new ATOM 267 N SER A 28 -9.054 -8.791 0.042 1.00 0.00 N ATOM 268 CA SER A 28 -9.950 -9.924 0.397 1.00 0.00 C ATOM 269 C SER A 28 -11.209 -9.364 1.051 1.00 0.00 C ATOM 270 O SER A 28 -12.305 -9.835 0.821 1.00 0.00 O ATOM 271 CB SER A 28 -9.151 -10.770 1.388 1.00 0.00 C ATOM 272 OG SER A 28 -9.893 -11.934 1.723 1.00 0.00 O ATOM 0 H SER A 28 -8.110 -8.846 0.424 1.00 0.00 H new ATOM 0 HA SER A 28 -10.258 -10.516 -0.465 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.192 -11.050 0.953 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.937 -10.191 2.286 1.00 0.00 H new ATOM 0 HG SER A 28 -9.380 -12.477 2.357 1.00 0.00 H new ATOM 278 N GLU A 29 -11.060 -8.340 1.846 1.00 0.00 N ATOM 279 CA GLU A 29 -12.250 -7.726 2.488 1.00 0.00 C ATOM 280 C GLU A 29 -13.119 -7.122 1.391 1.00 0.00 C ATOM 281 O GLU A 29 -14.273 -7.463 1.232 1.00 0.00 O ATOM 282 CB GLU A 29 -11.702 -6.632 3.405 1.00 0.00 C ATOM 283 CG GLU A 29 -10.983 -7.268 4.596 1.00 0.00 C ATOM 284 CD GLU A 29 -10.491 -6.165 5.535 1.00 0.00 C ATOM 285 OE1 GLU A 29 -10.813 -5.015 5.286 1.00 0.00 O ATOM 286 OE2 GLU A 29 -9.800 -6.488 6.486 1.00 0.00 O ATOM 0 H GLU A 29 -10.167 -7.905 2.077 1.00 0.00 H new ATOM 0 HA GLU A 29 -12.852 -8.439 3.052 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.014 -5.992 2.852 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.516 -5.997 3.756 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.658 -7.940 5.127 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.142 -7.869 4.250 1.00 0.00 H new ATOM 293 N ALA A 30 -12.556 -6.246 0.605 1.00 0.00 N ATOM 294 CA ALA A 30 -13.339 -5.649 -0.505 1.00 0.00 C ATOM 295 C ALA A 30 -13.878 -6.780 -1.372 1.00 0.00 C ATOM 296 O ALA A 30 -15.039 -6.807 -1.733 1.00 0.00 O ATOM 297 CB ALA A 30 -12.343 -4.793 -1.284 1.00 0.00 C ATOM 0 H ALA A 30 -11.592 -5.921 0.685 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.185 -5.051 -0.166 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -12.850 -4.318 -2.123 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -11.931 -4.026 -0.628 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -11.536 -5.423 -1.658 1.00 0.00 H new ATOM 303 N VAL A 31 -13.046 -7.738 -1.680 1.00 0.00 N ATOM 304 CA VAL A 31 -13.518 -8.891 -2.491 1.00 0.00 C ATOM 305 C VAL A 31 -14.562 -9.649 -1.676 1.00 0.00 C ATOM 306 O VAL A 31 -15.455 -10.279 -2.208 1.00 0.00 O ATOM 307 CB VAL A 31 -12.279 -9.753 -2.723 1.00 0.00 C ATOM 308 CG1 VAL A 31 -12.700 -11.094 -3.326 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.335 -9.035 -3.689 1.00 0.00 C ATOM 0 H VAL A 31 -12.064 -7.770 -1.405 1.00 0.00 H new ATOM 0 HA VAL A 31 -13.972 -8.599 -3.438 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.769 -9.923 -1.775 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.817 -11.711 -3.493 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.376 -11.605 -2.640 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.207 -10.923 -4.275 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.450 -9.649 -3.856 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.844 -8.867 -4.638 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.037 -8.077 -3.262 1.00 0.00 H new ATOM 319 N ARG A 32 -14.457 -9.568 -0.378 1.00 0.00 N ATOM 320 CA ARG A 32 -15.438 -10.251 0.505 1.00 0.00 C ATOM 321 C ARG A 32 -16.716 -9.415 0.578 1.00 0.00 C ATOM 322 O ARG A 32 -17.800 -9.926 0.774 1.00 0.00 O ATOM 323 CB ARG A 32 -14.767 -10.296 1.878 1.00 0.00 C ATOM 324 CG ARG A 32 -13.939 -11.571 2.016 1.00 0.00 C ATOM 325 CD ARG A 32 -12.924 -11.387 3.144 1.00 0.00 C ATOM 326 NE ARG A 32 -13.500 -12.130 4.300 1.00 0.00 N ATOM 327 CZ ARG A 32 -12.821 -12.245 5.408 1.00 0.00 C ATOM 328 NH1 ARG A 32 -12.846 -11.285 6.294 1.00 0.00 N ATOM 329 NH2 ARG A 32 -12.118 -13.322 5.633 1.00 0.00 N ATOM 0 H ARG A 32 -13.725 -9.052 0.111 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.706 -11.245 0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -14.128 -9.422 2.008 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -15.523 -10.257 2.662 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -14.588 -12.420 2.229 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.425 -11.789 1.080 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.948 -11.784 2.866 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.784 -10.333 3.382 1.00 0.00 H new ATOM 0 HE ARG A 32 -14.427 -12.549 4.225 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.397 -10.444 6.120 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.315 -11.376 7.160 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.100 -14.073 4.943 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.587 -13.413 6.499 1.00 0.00 H new ATOM 343 N HIS A 33 -16.584 -8.124 0.434 1.00 0.00 N ATOM 344 CA HIS A 33 -17.777 -7.235 0.506 1.00 0.00 C ATOM 345 C HIS A 33 -17.753 -6.222 -0.643 1.00 0.00 C ATOM 346 O HIS A 33 -18.518 -6.399 -1.577 1.00 0.00 O ATOM 347 CB HIS A 33 -17.652 -6.522 1.856 1.00 0.00 C ATOM 348 CG HIS A 33 -17.226 -7.510 2.911 1.00 0.00 C ATOM 349 ND1 HIS A 33 -18.132 -8.333 3.558 1.00 0.00 N ATOM 350 CD2 HIS A 33 -15.994 -7.828 3.430 1.00 0.00 C ATOM 351 CE1 HIS A 33 -17.440 -9.099 4.421 1.00 0.00 C ATOM 352 NE2 HIS A 33 -16.132 -8.831 4.382 1.00 0.00 N ATOM 353 OXT HIS A 33 -16.971 -5.289 -0.570 1.00 0.00 O ATOM 0 H HIS A 33 -15.698 -7.646 0.269 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.713 -7.787 0.420 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -16.925 -5.713 1.786 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.605 -6.070 2.130 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -15.060 -7.368 3.142 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -17.888 -9.840 5.067 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -15.393 -9.268 4.933 1.00 0.00 H new