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 Set 1.1: A 27 LYS NZ :NH3+ 156:sc= 0.0659 (180deg=-2.55!) USER MOD Set 1.2: A 28 SER OG : rot 91:sc= 1.54 USER MOD Single : A 19 THR OG1 : rot 29:sc= 0.31 USER MOD Single : A 33 HIS : no HD1:sc= -4.54 K(o=-4.5,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 110 N THR A 19 3.645 -2.731 0.868 1.00 0.00 N ATOM 111 CA THR A 19 2.304 -2.082 0.739 1.00 0.00 C ATOM 112 C THR A 19 1.332 -3.024 0.028 1.00 0.00 C ATOM 113 O THR A 19 0.262 -3.316 0.522 1.00 0.00 O ATOM 114 CB THR A 19 2.533 -0.820 -0.093 1.00 0.00 C ATOM 115 OG1 THR A 19 3.546 -0.034 0.515 1.00 0.00 O ATOM 116 CG2 THR A 19 1.232 -0.015 -0.165 1.00 0.00 C ATOM 0 HA THR A 19 1.871 -1.845 1.711 1.00 0.00 H new ATOM 0 HB THR A 19 2.844 -1.096 -1.101 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.165 -0.618 1.001 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.394 0.885 -0.758 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.454 -0.621 -0.630 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.921 0.264 0.842 1.00 0.00 H new ATOM 124 N LEU A 20 1.699 -3.519 -1.122 1.00 0.00 N ATOM 125 CA LEU A 20 0.789 -4.455 -1.833 1.00 0.00 C ATOM 126 C LEU A 20 0.297 -5.504 -0.835 1.00 0.00 C ATOM 127 O LEU A 20 -0.888 -5.710 -0.669 1.00 0.00 O ATOM 128 CB LEU A 20 1.644 -5.096 -2.927 1.00 0.00 C ATOM 129 CG LEU A 20 1.622 -4.212 -4.176 1.00 0.00 C ATOM 130 CD1 LEU A 20 1.894 -2.759 -3.782 1.00 0.00 C ATOM 131 CD2 LEU A 20 2.703 -4.686 -5.148 1.00 0.00 C ATOM 0 H LEU A 20 2.580 -3.318 -1.595 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.086 -3.965 -2.261 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.668 -5.222 -2.576 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.264 -6.090 -3.165 1.00 0.00 H new ATOM 0 HG LEU A 20 0.644 -4.280 -4.652 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.878 -2.131 -4.673 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.126 -2.421 -3.086 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.872 -2.688 -3.306 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.691 -4.059 -6.040 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.679 -4.616 -4.668 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.510 -5.721 -5.430 1.00 0.00 H new ATOM 143 N GLU A 21 1.203 -6.146 -0.146 1.00 0.00 N ATOM 144 CA GLU A 21 0.786 -7.153 0.864 1.00 0.00 C ATOM 145 C GLU A 21 0.111 -6.430 2.032 1.00 0.00 C ATOM 146 O GLU A 21 -0.747 -6.969 2.701 1.00 0.00 O ATOM 147 CB GLU A 21 2.079 -7.835 1.319 1.00 0.00 C ATOM 148 CG GLU A 21 1.758 -8.852 2.414 1.00 0.00 C ATOM 149 CD GLU A 21 3.051 -9.512 2.896 1.00 0.00 C ATOM 150 OE1 GLU A 21 4.085 -9.248 2.304 1.00 0.00 O ATOM 151 OE2 GLU A 21 2.986 -10.273 3.849 1.00 0.00 O ATOM 0 H GLU A 21 2.210 -6.015 -0.241 1.00 0.00 H new ATOM 0 HA GLU A 21 0.078 -7.882 0.470 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.558 -8.332 0.475 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.783 -7.092 1.693 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.257 -8.359 3.247 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.072 -9.608 2.032 1.00 0.00 H new ATOM 158 N LEU A 22 0.485 -5.199 2.262 1.00 0.00 N ATOM 159 CA LEU A 22 -0.142 -4.416 3.364 1.00 0.00 C ATOM 160 C LEU A 22 -1.617 -4.194 3.035 1.00 0.00 C ATOM 161 O LEU A 22 -2.465 -4.160 3.905 1.00 0.00 O ATOM 162 CB LEU A 22 0.616 -3.088 3.376 1.00 0.00 C ATOM 163 CG LEU A 22 0.146 -2.220 4.546 1.00 0.00 C ATOM 164 CD1 LEU A 22 -1.227 -1.629 4.222 1.00 0.00 C ATOM 165 CD2 LEU A 22 0.054 -3.069 5.812 1.00 0.00 C ATOM 0 H LEU A 22 1.200 -4.702 1.732 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.092 -4.915 4.332 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.687 -3.273 3.459 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.455 -2.561 2.436 1.00 0.00 H new ATOM 0 HG LEU A 22 0.860 -1.412 4.707 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.563 -1.011 5.055 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.157 -1.019 3.322 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.941 -2.436 4.058 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.281 -2.448 6.643 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.657 -3.880 5.655 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.034 -3.486 6.043 1.00 0.00 H new ATOM 177 N LEU A 23 -1.926 -4.052 1.774 1.00 0.00 N ATOM 178 CA LEU A 23 -3.342 -3.844 1.370 1.00 0.00 C ATOM 179 C LEU A 23 -3.981 -5.188 1.012 1.00 0.00 C ATOM 180 O LEU A 23 -5.189 -5.320 0.978 1.00 0.00 O ATOM 181 CB LEU A 23 -3.284 -2.941 0.137 1.00 0.00 C ATOM 182 CG LEU A 23 -2.739 -1.562 0.527 1.00 0.00 C ATOM 183 CD1 LEU A 23 -2.661 -0.678 -0.721 1.00 0.00 C ATOM 184 CD2 LEU A 23 -3.669 -0.912 1.554 1.00 0.00 C ATOM 0 H LEU A 23 -1.255 -4.072 1.006 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.937 -3.400 2.168 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.648 -3.391 -0.625 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.278 -2.839 -0.298 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.745 -1.674 0.961 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.274 0.304 -0.448 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.997 -1.139 -1.453 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.656 -0.568 -1.152 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.279 0.068 1.829 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.664 -0.799 1.124 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.727 -1.542 2.442 1.00 0.00 H new ATOM 196 N GLU A 24 -3.184 -6.193 0.750 1.00 0.00 N ATOM 197 CA GLU A 24 -3.760 -7.524 0.403 1.00 0.00 C ATOM 198 C GLU A 24 -4.778 -7.923 1.471 1.00 0.00 C ATOM 199 O GLU A 24 -5.657 -8.728 1.241 1.00 0.00 O ATOM 200 CB GLU A 24 -2.577 -8.494 0.386 1.00 0.00 C ATOM 201 CG GLU A 24 -1.922 -8.473 -0.999 1.00 0.00 C ATOM 202 CD GLU A 24 -1.397 -9.870 -1.340 1.00 0.00 C ATOM 203 OE1 GLU A 24 -1.775 -10.807 -0.656 1.00 0.00 O ATOM 204 OE2 GLU A 24 -0.626 -9.979 -2.278 1.00 0.00 O ATOM 0 H GLU A 24 -2.165 -6.149 0.762 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.275 -7.521 -0.558 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.851 -8.212 1.148 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.916 -9.502 0.625 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.645 -8.152 -1.749 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.104 -7.752 -1.015 1.00 0.00 H new ATOM 211 N GLU A 25 -4.672 -7.345 2.634 1.00 0.00 N ATOM 212 CA GLU A 25 -5.644 -7.665 3.713 1.00 0.00 C ATOM 213 C GLU A 25 -6.926 -6.863 3.478 1.00 0.00 C ATOM 214 O GLU A 25 -7.997 -7.234 3.920 1.00 0.00 O ATOM 215 CB GLU A 25 -4.962 -7.233 5.011 1.00 0.00 C ATOM 216 CG GLU A 25 -3.580 -7.881 5.099 1.00 0.00 C ATOM 217 CD GLU A 25 -2.933 -7.521 6.438 1.00 0.00 C ATOM 218 OE1 GLU A 25 -3.658 -7.417 7.413 1.00 0.00 O ATOM 219 OE2 GLU A 25 -1.725 -7.354 6.465 1.00 0.00 O ATOM 0 H GLU A 25 -3.954 -6.665 2.883 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.915 -8.720 3.744 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.869 -6.147 5.042 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.568 -7.526 5.868 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.667 -8.963 5.004 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.953 -7.539 4.276 1.00 0.00 H new ATOM 226 N LEU A 26 -6.821 -5.770 2.770 1.00 0.00 N ATOM 227 CA LEU A 26 -8.024 -4.941 2.484 1.00 0.00 C ATOM 228 C LEU A 26 -8.649 -5.384 1.157 1.00 0.00 C ATOM 229 O LEU A 26 -9.855 -5.406 1.003 1.00 0.00 O ATOM 230 CB LEU A 26 -7.499 -3.509 2.377 1.00 0.00 C ATOM 231 CG LEU A 26 -7.307 -2.924 3.779 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.847 -1.468 3.664 1.00 0.00 C ATOM 233 CD2 LEU A 26 -8.631 -2.983 4.542 1.00 0.00 C ATOM 0 H LEU A 26 -5.949 -5.416 2.377 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.792 -5.035 3.252 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.553 -3.498 1.835 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.199 -2.896 1.809 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.554 -3.502 4.315 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.710 -1.050 4.661 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.903 -1.426 3.120 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.600 -0.890 3.129 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.495 -2.567 5.540 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.385 -2.405 4.008 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.958 -4.020 4.623 1.00 0.00 H new ATOM 245 N LYS A 27 -7.834 -5.745 0.199 1.00 0.00 N ATOM 246 CA LYS A 27 -8.378 -6.191 -1.116 1.00 0.00 C ATOM 247 C LYS A 27 -9.267 -7.419 -0.919 1.00 0.00 C ATOM 248 O LYS A 27 -10.295 -7.562 -1.551 1.00 0.00 O ATOM 249 CB LYS A 27 -7.152 -6.538 -1.971 1.00 0.00 C ATOM 250 CG LYS A 27 -6.597 -7.907 -1.565 1.00 0.00 C ATOM 251 CD LYS A 27 -5.487 -8.321 -2.535 1.00 0.00 C ATOM 252 CE LYS A 27 -5.091 -9.777 -2.268 1.00 0.00 C ATOM 253 NZ LYS A 27 -6.383 -10.517 -2.181 1.00 0.00 N ATOM 0 H LYS A 27 -6.817 -5.750 0.272 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.989 -5.424 -1.592 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.425 -6.546 -3.026 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.384 -5.774 -1.847 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.208 -7.865 -0.548 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.394 -8.650 -1.571 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.828 -8.209 -3.564 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.622 -7.670 -2.413 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.464 -10.169 -3.069 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.521 -9.868 -1.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.224 -11.520 -2.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.766 -10.434 -1.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.061 -10.113 -2.859 1.00 0.00 H new ATOM 267 N SER A 28 -8.883 -8.304 -0.040 1.00 0.00 N ATOM 268 CA SER A 28 -9.712 -9.516 0.202 1.00 0.00 C ATOM 269 C SER A 28 -11.035 -9.108 0.845 1.00 0.00 C ATOM 270 O SER A 28 -12.066 -9.700 0.598 1.00 0.00 O ATOM 271 CB SER A 28 -8.891 -10.376 1.162 1.00 0.00 C ATOM 272 OG SER A 28 -7.612 -10.625 0.597 1.00 0.00 O ATOM 0 H SER A 28 -8.033 -8.239 0.519 1.00 0.00 H new ATOM 0 HA SER A 28 -9.948 -10.053 -0.717 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.785 -9.869 2.121 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.405 -11.318 1.354 1.00 0.00 H new ATOM 0 HG SER A 28 -6.987 -9.926 0.882 1.00 0.00 H new ATOM 278 N GLU A 29 -11.017 -8.086 1.654 1.00 0.00 N ATOM 279 CA GLU A 29 -12.277 -7.630 2.290 1.00 0.00 C ATOM 280 C GLU A 29 -13.220 -7.146 1.198 1.00 0.00 C ATOM 281 O GLU A 29 -14.327 -7.624 1.050 1.00 0.00 O ATOM 282 CB GLU A 29 -11.871 -6.470 3.199 1.00 0.00 C ATOM 283 CG GLU A 29 -11.194 -7.013 4.461 1.00 0.00 C ATOM 284 CD GLU A 29 -10.783 -5.844 5.357 1.00 0.00 C ATOM 285 OE1 GLU A 29 -10.969 -4.712 4.941 1.00 0.00 O ATOM 286 OE2 GLU A 29 -10.289 -6.099 6.442 1.00 0.00 O ATOM 0 H GLU A 29 -10.185 -7.550 1.900 1.00 0.00 H new ATOM 0 HA GLU A 29 -12.782 -8.415 2.853 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.192 -5.802 2.670 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.749 -5.883 3.470 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.875 -7.675 4.997 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.319 -7.605 4.192 1.00 0.00 H new ATOM 293 N ALA A 30 -12.777 -6.215 0.405 1.00 0.00 N ATOM 294 CA ALA A 30 -13.644 -5.721 -0.693 1.00 0.00 C ATOM 295 C ALA A 30 -14.060 -6.909 -1.555 1.00 0.00 C ATOM 296 O ALA A 30 -15.206 -7.044 -1.936 1.00 0.00 O ATOM 297 CB ALA A 30 -12.776 -4.748 -1.488 1.00 0.00 C ATOM 0 H ALA A 30 -11.858 -5.778 0.469 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.551 -5.232 -0.337 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -13.353 -4.341 -2.319 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.453 -3.935 -0.838 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -11.902 -5.272 -1.875 1.00 0.00 H new ATOM 303 N VAL A 31 -13.139 -7.790 -1.837 1.00 0.00 N ATOM 304 CA VAL A 31 -13.490 -8.989 -2.644 1.00 0.00 C ATOM 305 C VAL A 31 -14.414 -9.879 -1.815 1.00 0.00 C ATOM 306 O VAL A 31 -15.242 -10.601 -2.334 1.00 0.00 O ATOM 307 CB VAL A 31 -12.163 -9.694 -2.920 1.00 0.00 C ATOM 308 CG1 VAL A 31 -12.436 -11.106 -3.439 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.379 -8.906 -3.969 1.00 0.00 C ATOM 0 H VAL A 31 -12.164 -7.731 -1.544 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.004 -8.744 -3.574 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.581 -9.752 -2.000 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.490 -11.610 -3.636 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -12.997 -11.666 -2.691 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.016 -11.049 -4.360 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.432 -9.407 -4.168 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.959 -8.849 -4.890 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.186 -7.899 -3.599 1.00 0.00 H new ATOM 319 N ARG A 32 -14.278 -9.809 -0.519 1.00 0.00 N ATOM 320 CA ARG A 32 -15.141 -10.620 0.378 1.00 0.00 C ATOM 321 C ARG A 32 -16.492 -9.925 0.551 1.00 0.00 C ATOM 322 O ARG A 32 -17.494 -10.547 0.841 1.00 0.00 O ATOM 323 CB ARG A 32 -14.390 -10.647 1.710 1.00 0.00 C ATOM 324 CG ARG A 32 -13.446 -11.847 1.744 1.00 0.00 C ATOM 325 CD ARG A 32 -12.334 -11.585 2.760 1.00 0.00 C ATOM 326 NE ARG A 32 -12.536 -12.614 3.821 1.00 0.00 N ATOM 327 CZ ARG A 32 -11.877 -12.534 4.946 1.00 0.00 C ATOM 328 NH1 ARG A 32 -12.191 -11.618 5.823 1.00 0.00 N ATOM 329 NH2 ARG A 32 -10.909 -13.370 5.197 1.00 0.00 N ATOM 0 H ARG A 32 -13.598 -9.218 -0.041 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.333 -11.621 -0.009 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -13.825 -9.724 1.839 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -15.098 -10.705 2.537 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.995 -12.749 2.013 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.019 -12.017 0.756 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.350 -11.678 2.301 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.401 -10.577 3.169 1.00 0.00 H new ATOM 0 HE ARG A 32 -13.190 -13.382 3.668 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.951 -10.965 5.629 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.677 -11.555 6.702 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.665 -14.088 4.515 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.395 -13.306 6.076 1.00 0.00 H new ATOM 343 N HIS A 33 -16.520 -8.631 0.380 1.00 0.00 N ATOM 344 CA HIS A 33 -17.798 -7.881 0.542 1.00 0.00 C ATOM 345 C HIS A 33 -17.961 -6.864 -0.591 1.00 0.00 C ATOM 346 O HIS A 33 -18.870 -7.033 -1.386 1.00 0.00 O ATOM 347 CB HIS A 33 -17.669 -7.169 1.893 1.00 0.00 C ATOM 348 CG HIS A 33 -17.081 -8.114 2.907 1.00 0.00 C ATOM 349 ND1 HIS A 33 -17.859 -9.015 3.616 1.00 0.00 N ATOM 350 CD2 HIS A 33 -15.789 -8.319 3.332 1.00 0.00 C ATOM 351 CE1 HIS A 33 -17.039 -9.715 4.421 1.00 0.00 C ATOM 352 NE2 HIS A 33 -15.767 -9.330 4.288 1.00 0.00 N ATOM 353 OXT HIS A 33 -17.173 -5.934 -0.644 1.00 0.00 O ATOM 0 H HIS A 33 -15.711 -8.060 0.135 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.670 -8.534 0.508 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -17.036 -6.288 1.792 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.647 -6.822 2.228 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -14.924 -7.778 2.978 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -17.369 -10.493 5.093 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -14.954 -9.698 4.781 1.00 0.00 H new