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= 0.796 USER MOD Single : A 27 LYS NZ :NH3+ -166:sc= -0.788 (180deg=-1.35) USER MOD Single : A 28 SER OG : rot -64:sc= 0.303 USER MOD Single : A 33 HIS : no HD1:sc= -4.4 K(o=-4.4,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 110 N THR A 19 3.806 -2.048 1.334 1.00 0.00 N ATOM 111 CA THR A 19 2.454 -1.507 1.659 1.00 0.00 C ATOM 112 C THR A 19 1.388 -2.211 0.816 1.00 0.00 C ATOM 113 O THR A 19 0.341 -2.580 1.307 1.00 0.00 O ATOM 114 CB THR A 19 2.530 -0.019 1.312 1.00 0.00 C ATOM 115 OG1 THR A 19 3.866 0.435 1.480 1.00 0.00 O ATOM 116 CG2 THR A 19 1.605 0.774 2.235 1.00 0.00 C ATOM 0 HA THR A 19 2.182 -1.664 2.703 1.00 0.00 H new ATOM 0 HB THR A 19 2.219 0.127 0.278 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.485 -0.312 1.344 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.662 1.833 1.985 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.580 0.426 2.109 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.913 0.629 3.271 1.00 0.00 H new ATOM 124 N LEU A 20 1.641 -2.408 -0.448 1.00 0.00 N ATOM 125 CA LEU A 20 0.629 -3.096 -1.296 1.00 0.00 C ATOM 126 C LEU A 20 0.142 -4.360 -0.584 1.00 0.00 C ATOM 127 O LEU A 20 -1.032 -4.673 -0.590 1.00 0.00 O ATOM 128 CB LEU A 20 1.361 -3.449 -2.591 1.00 0.00 C ATOM 129 CG LEU A 20 1.632 -2.170 -3.387 1.00 0.00 C ATOM 130 CD1 LEU A 20 2.569 -2.485 -4.552 1.00 0.00 C ATOM 131 CD2 LEU A 20 0.315 -1.611 -3.930 1.00 0.00 C ATOM 0 H LEU A 20 2.496 -2.125 -0.927 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.246 -2.476 -1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.299 -3.955 -2.365 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.761 -4.139 -3.184 1.00 0.00 H new ATOM 0 HG LEU A 20 2.096 -1.431 -2.734 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.763 -1.575 -5.120 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.509 -2.879 -4.166 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.104 -3.226 -5.202 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.512 -0.701 -4.496 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.153 -2.349 -4.581 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.354 -1.384 -3.100 1.00 0.00 H new ATOM 143 N GLU A 21 1.034 -5.081 0.040 1.00 0.00 N ATOM 144 CA GLU A 21 0.622 -6.319 0.762 1.00 0.00 C ATOM 145 C GLU A 21 -0.270 -5.957 1.952 1.00 0.00 C ATOM 146 O GLU A 21 -1.179 -6.683 2.301 1.00 0.00 O ATOM 147 CB GLU A 21 1.929 -6.953 1.240 1.00 0.00 C ATOM 148 CG GLU A 21 1.643 -8.343 1.816 1.00 0.00 C ATOM 149 CD GLU A 21 2.936 -8.940 2.374 1.00 0.00 C ATOM 150 OE1 GLU A 21 3.963 -8.290 2.262 1.00 0.00 O ATOM 151 OE2 GLU A 21 2.878 -10.037 2.905 1.00 0.00 O ATOM 0 H GLU A 21 2.030 -4.866 0.081 1.00 0.00 H new ATOM 0 HA GLU A 21 0.050 -6.999 0.130 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.633 -7.029 0.411 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.395 -6.323 1.997 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.892 -8.275 2.603 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.235 -8.992 1.042 1.00 0.00 H new ATOM 158 N LEU A 22 -0.023 -4.834 2.575 1.00 0.00 N ATOM 159 CA LEU A 22 -0.870 -4.430 3.735 1.00 0.00 C ATOM 160 C LEU A 22 -2.315 -4.293 3.271 1.00 0.00 C ATOM 161 O LEU A 22 -3.245 -4.509 4.021 1.00 0.00 O ATOM 162 CB LEU A 22 -0.303 -3.085 4.197 1.00 0.00 C ATOM 163 CG LEU A 22 0.952 -3.308 5.057 1.00 0.00 C ATOM 164 CD1 LEU A 22 0.541 -3.521 6.513 1.00 0.00 C ATOM 165 CD2 LEU A 22 1.721 -4.539 4.563 1.00 0.00 C ATOM 0 H LEU A 22 0.724 -4.183 2.332 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.859 -5.157 4.547 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.056 -2.469 3.332 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.055 -2.542 4.770 1.00 0.00 H new ATOM 0 HG LEU A 22 1.594 -2.431 4.978 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.431 -3.679 7.123 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.006 -2.642 6.872 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.107 -4.394 6.584 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.607 -4.686 5.180 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.081 -5.419 4.631 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.022 -4.388 3.526 1.00 0.00 H new ATOM 177 N LEU A 23 -2.506 -3.963 2.026 1.00 0.00 N ATOM 178 CA LEU A 23 -3.885 -3.844 1.495 1.00 0.00 C ATOM 179 C LEU A 23 -4.276 -5.164 0.837 1.00 0.00 C ATOM 180 O LEU A 23 -5.441 -5.491 0.719 1.00 0.00 O ATOM 181 CB LEU A 23 -3.834 -2.728 0.460 1.00 0.00 C ATOM 182 CG LEU A 23 -3.650 -1.385 1.170 1.00 0.00 C ATOM 183 CD1 LEU A 23 -3.371 -0.291 0.138 1.00 0.00 C ATOM 184 CD2 LEU A 23 -4.921 -1.042 1.947 1.00 0.00 C ATOM 0 H LEU A 23 -1.763 -3.771 1.354 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.616 -3.624 2.273 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.013 -2.900 -0.236 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.752 -2.719 -0.127 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.809 -1.453 1.860 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.240 0.664 0.647 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.464 -0.535 -0.415 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.210 -0.222 -0.555 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.791 -0.085 2.453 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.762 -0.976 1.257 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.117 -1.820 2.685 1.00 0.00 H new ATOM 196 N GLU A 24 -3.307 -5.937 0.422 1.00 0.00 N ATOM 197 CA GLU A 24 -3.629 -7.244 -0.206 1.00 0.00 C ATOM 198 C GLU A 24 -4.615 -7.979 0.695 1.00 0.00 C ATOM 199 O GLU A 24 -5.478 -8.702 0.238 1.00 0.00 O ATOM 200 CB GLU A 24 -2.300 -7.996 -0.292 1.00 0.00 C ATOM 201 CG GLU A 24 -1.540 -7.552 -1.545 1.00 0.00 C ATOM 202 CD GLU A 24 -2.294 -8.015 -2.794 1.00 0.00 C ATOM 203 OE1 GLU A 24 -2.529 -9.205 -2.913 1.00 0.00 O ATOM 204 OE2 GLU A 24 -2.622 -7.169 -3.610 1.00 0.00 O ATOM 0 H GLU A 24 -2.313 -5.718 0.492 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.081 -7.147 -1.193 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.701 -7.800 0.598 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.480 -9.071 -0.325 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.434 -6.467 -1.553 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.534 -7.970 -1.539 1.00 0.00 H new ATOM 211 N GLU A 25 -4.505 -7.778 1.982 1.00 0.00 N ATOM 212 CA GLU A 25 -5.453 -8.446 2.917 1.00 0.00 C ATOM 213 C GLU A 25 -6.770 -7.665 2.940 1.00 0.00 C ATOM 214 O GLU A 25 -7.812 -8.188 3.284 1.00 0.00 O ATOM 215 CB GLU A 25 -4.774 -8.405 4.285 1.00 0.00 C ATOM 216 CG GLU A 25 -4.829 -6.980 4.836 1.00 0.00 C ATOM 217 CD GLU A 25 -4.182 -6.944 6.222 1.00 0.00 C ATOM 218 OE1 GLU A 25 -3.811 -8.000 6.709 1.00 0.00 O ATOM 219 OE2 GLU A 25 -4.069 -5.861 6.773 1.00 0.00 O ATOM 0 H GLU A 25 -3.803 -7.183 2.423 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.683 -9.470 2.623 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.271 -9.091 4.971 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -3.738 -8.734 4.199 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.310 -6.298 4.163 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.863 -6.642 4.897 1.00 0.00 H new ATOM 226 N LEU A 26 -6.729 -6.414 2.560 1.00 0.00 N ATOM 227 CA LEU A 26 -7.973 -5.598 2.543 1.00 0.00 C ATOM 228 C LEU A 26 -8.741 -5.871 1.249 1.00 0.00 C ATOM 229 O LEU A 26 -9.956 -5.870 1.220 1.00 0.00 O ATOM 230 CB LEU A 26 -7.491 -4.147 2.592 1.00 0.00 C ATOM 231 CG LEU A 26 -7.154 -3.767 4.037 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.715 -2.301 4.093 1.00 0.00 C ATOM 233 CD2 LEU A 26 -8.389 -3.963 4.919 1.00 0.00 C ATOM 0 H LEU A 26 -5.886 -5.925 2.261 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.643 -5.827 3.372 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.613 -4.023 1.958 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.262 -3.483 2.201 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.345 -4.402 4.398 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.476 -2.032 5.122 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.834 -2.161 3.467 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.523 -1.665 3.730 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.148 -3.692 5.947 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.199 -3.330 4.557 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.701 -5.007 4.882 1.00 0.00 H new ATOM 245 N LYS A 27 -8.035 -6.120 0.178 1.00 0.00 N ATOM 246 CA LYS A 27 -8.714 -6.410 -1.116 1.00 0.00 C ATOM 247 C LYS A 27 -9.570 -7.665 -0.973 1.00 0.00 C ATOM 248 O LYS A 27 -10.718 -7.694 -1.368 1.00 0.00 O ATOM 249 CB LYS A 27 -7.583 -6.656 -2.112 1.00 0.00 C ATOM 250 CG LYS A 27 -8.143 -6.633 -3.535 1.00 0.00 C ATOM 251 CD LYS A 27 -7.164 -7.338 -4.477 1.00 0.00 C ATOM 252 CE LYS A 27 -7.705 -8.726 -4.830 1.00 0.00 C ATOM 253 NZ LYS A 27 -7.848 -9.425 -3.522 1.00 0.00 N ATOM 0 H LYS A 27 -7.016 -6.135 0.145 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.368 -5.598 -1.435 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.813 -5.892 -2.000 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.110 -7.617 -1.911 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.114 -7.128 -3.564 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.300 -5.604 -3.859 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.026 -6.748 -5.383 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.187 -7.427 -4.003 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.662 -8.657 -5.348 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.022 -9.260 -5.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.983 -10.443 -3.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.990 -9.276 -2.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.671 -9.044 -3.013 1.00 0.00 H new ATOM 267 N SER A 28 -9.020 -8.702 -0.403 1.00 0.00 N ATOM 268 CA SER A 28 -9.811 -9.951 -0.229 1.00 0.00 C ATOM 269 C SER A 28 -11.078 -9.626 0.554 1.00 0.00 C ATOM 270 O SER A 28 -12.142 -10.149 0.284 1.00 0.00 O ATOM 271 CB SER A 28 -8.906 -10.900 0.559 1.00 0.00 C ATOM 272 OG SER A 28 -8.691 -10.382 1.862 1.00 0.00 O ATOM 0 H SER A 28 -8.063 -8.738 -0.052 1.00 0.00 H new ATOM 0 HA SER A 28 -10.114 -10.399 -1.175 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.364 -11.887 0.620 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.953 -11.022 0.044 1.00 0.00 H new ATOM 0 HG SER A 28 -8.200 -9.536 1.801 1.00 0.00 H new ATOM 278 N GLU A 29 -10.979 -8.736 1.505 1.00 0.00 N ATOM 279 CA GLU A 29 -12.185 -8.348 2.279 1.00 0.00 C ATOM 280 C GLU A 29 -13.150 -7.641 1.336 1.00 0.00 C ATOM 281 O GLU A 29 -14.284 -8.040 1.174 1.00 0.00 O ATOM 282 CB GLU A 29 -11.686 -7.386 3.356 1.00 0.00 C ATOM 283 CG GLU A 29 -10.965 -8.171 4.452 1.00 0.00 C ATOM 284 CD GLU A 29 -10.316 -7.191 5.432 1.00 0.00 C ATOM 285 OE1 GLU A 29 -10.563 -6.003 5.302 1.00 0.00 O ATOM 286 OE2 GLU A 29 -9.582 -7.645 6.293 1.00 0.00 O ATOM 0 H GLU A 29 -10.116 -8.264 1.776 1.00 0.00 H new ATOM 0 HA GLU A 29 -12.701 -9.199 2.724 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.011 -6.651 2.917 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.524 -6.834 3.782 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.670 -8.815 4.977 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.207 -8.819 4.012 1.00 0.00 H new ATOM 293 N ALA A 30 -12.696 -6.608 0.682 1.00 0.00 N ATOM 294 CA ALA A 30 -13.588 -5.904 -0.274 1.00 0.00 C ATOM 295 C ALA A 30 -14.087 -6.919 -1.296 1.00 0.00 C ATOM 296 O ALA A 30 -15.262 -6.991 -1.600 1.00 0.00 O ATOM 297 CB ALA A 30 -12.716 -4.841 -0.941 1.00 0.00 C ATOM 0 H ALA A 30 -11.754 -6.225 0.768 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.456 -5.447 0.202 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -13.312 -4.281 -1.662 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.329 -4.160 -0.183 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -11.884 -5.323 -1.455 1.00 0.00 H new ATOM 303 N VAL A 31 -13.199 -7.731 -1.806 1.00 0.00 N ATOM 304 CA VAL A 31 -13.623 -8.770 -2.781 1.00 0.00 C ATOM 305 C VAL A 31 -14.557 -9.742 -2.064 1.00 0.00 C ATOM 306 O VAL A 31 -15.426 -10.352 -2.656 1.00 0.00 O ATOM 307 CB VAL A 31 -12.336 -9.473 -3.214 1.00 0.00 C ATOM 308 CG1 VAL A 31 -12.688 -10.759 -3.965 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.535 -8.547 -4.132 1.00 0.00 C ATOM 0 H VAL A 31 -12.203 -7.718 -1.589 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.151 -8.363 -3.644 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.739 -9.717 -2.335 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.772 -11.262 -4.275 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.260 -11.417 -3.311 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.283 -10.515 -4.845 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.617 -9.047 -4.442 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.130 -8.303 -5.012 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.286 -7.630 -3.597 1.00 0.00 H new ATOM 319 N ARG A 32 -14.382 -9.868 -0.777 1.00 0.00 N ATOM 320 CA ARG A 32 -15.250 -10.772 0.026 1.00 0.00 C ATOM 321 C ARG A 32 -16.559 -10.058 0.359 1.00 0.00 C ATOM 322 O ARG A 32 -17.604 -10.666 0.475 1.00 0.00 O ATOM 323 CB ARG A 32 -14.462 -11.029 1.312 1.00 0.00 C ATOM 324 CG ARG A 32 -13.490 -12.187 1.105 1.00 0.00 C ATOM 325 CD ARG A 32 -12.320 -12.044 2.079 1.00 0.00 C ATOM 326 NE ARG A 32 -12.586 -13.043 3.154 1.00 0.00 N ATOM 327 CZ ARG A 32 -11.949 -12.962 4.291 1.00 0.00 C ATOM 328 NH1 ARG A 32 -11.672 -11.792 4.800 1.00 0.00 N ATOM 329 NH2 ARG A 32 -11.587 -14.048 4.916 1.00 0.00 N ATOM 0 H ARG A 32 -13.666 -9.377 -0.242 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.495 -11.694 -0.502 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -13.915 -10.131 1.599 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -15.147 -11.259 2.128 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.999 -13.137 1.267 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.125 -12.191 0.078 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.369 -12.241 1.584 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.265 -11.034 2.484 1.00 0.00 H new ATOM 0 HE ARG A 32 -13.265 -13.789 3.001 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.953 -10.943 4.310 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.175 -11.727 5.688 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.801 -14.962 4.517 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.089 -13.984 5.804 1.00 0.00 H new ATOM 343 N HIS A 33 -16.498 -8.768 0.529 1.00 0.00 N ATOM 344 CA HIS A 33 -17.725 -7.999 0.876 1.00 0.00 C ATOM 345 C HIS A 33 -17.850 -6.773 -0.033 1.00 0.00 C ATOM 346 O HIS A 33 -16.948 -5.950 -0.011 1.00 0.00 O ATOM 347 CB HIS A 33 -17.523 -7.574 2.335 1.00 0.00 C ATOM 348 CG HIS A 33 -16.897 -8.707 3.109 1.00 0.00 C ATOM 349 ND1 HIS A 33 -17.648 -9.740 3.645 1.00 0.00 N ATOM 350 CD2 HIS A 33 -15.590 -8.990 3.426 1.00 0.00 C ATOM 351 CE1 HIS A 33 -16.796 -10.590 4.248 1.00 0.00 C ATOM 352 NE2 HIS A 33 -15.530 -10.180 4.145 1.00 0.00 N ATOM 353 OXT HIS A 33 -18.840 -6.679 -0.738 1.00 0.00 O ATOM 0 H HIS A 33 -15.648 -8.211 0.442 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.636 -8.584 0.746 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -16.885 -6.691 2.382 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.479 -7.300 2.781 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -14.739 -8.381 3.158 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -17.100 -11.494 4.754 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -14.698 -10.640 4.514 1.00 0.00 H new