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 44:sc= 0.897 USER MOD Single : A 27 LYS NZ :NH3+ -153:sc= -0.19 (180deg=-0.648) USER MOD Single : A 28 SER OG : rot 86:sc= 0.438 USER MOD Single : A 33 HIS : no HD1:sc= -3.83 K(o=-3.8,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 110 N THR A 19 3.504 -2.169 0.082 1.00 0.00 N ATOM 111 CA THR A 19 2.115 -1.627 0.062 1.00 0.00 C ATOM 112 C THR A 19 1.172 -2.626 -0.609 1.00 0.00 C ATOM 113 O THR A 19 0.031 -2.778 -0.220 1.00 0.00 O ATOM 114 CB THR A 19 2.207 -0.343 -0.762 1.00 0.00 C ATOM 115 OG1 THR A 19 3.523 0.183 -0.667 1.00 0.00 O ATOM 116 CG2 THR A 19 1.205 0.682 -0.229 1.00 0.00 C ATOM 0 HA THR A 19 1.726 -1.443 1.063 1.00 0.00 H new ATOM 0 HB THR A 19 1.976 -0.562 -1.805 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.174 -0.543 -0.767 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.272 1.597 -0.818 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.196 0.277 -0.302 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.432 0.904 0.814 1.00 0.00 H new ATOM 124 N LEU A 20 1.641 -3.307 -1.618 1.00 0.00 N ATOM 125 CA LEU A 20 0.774 -4.296 -2.317 1.00 0.00 C ATOM 126 C LEU A 20 0.327 -5.387 -1.344 1.00 0.00 C ATOM 127 O LEU A 20 -0.817 -5.797 -1.343 1.00 0.00 O ATOM 128 CB LEU A 20 1.655 -4.878 -3.423 1.00 0.00 C ATOM 129 CG LEU A 20 2.110 -3.746 -4.346 1.00 0.00 C ATOM 130 CD1 LEU A 20 2.929 -4.323 -5.503 1.00 0.00 C ATOM 131 CD2 LEU A 20 0.882 -3.025 -4.899 1.00 0.00 C ATOM 0 H LEU A 20 2.587 -3.221 -1.989 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.134 -3.845 -2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.520 -5.381 -2.990 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.102 -5.627 -3.990 1.00 0.00 H new ATOM 0 HG LEU A 20 2.727 -3.043 -3.785 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.252 -3.515 -6.159 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.803 -4.840 -5.108 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.316 -5.026 -6.068 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.200 -2.217 -5.558 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.268 -3.730 -5.460 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.300 -2.613 -4.075 1.00 0.00 H new ATOM 143 N GLU A 21 1.214 -5.858 -0.510 1.00 0.00 N ATOM 144 CA GLU A 21 0.822 -6.916 0.464 1.00 0.00 C ATOM 145 C GLU A 21 -0.122 -6.335 1.515 1.00 0.00 C ATOM 146 O GLU A 21 -1.052 -6.981 1.951 1.00 0.00 O ATOM 147 CB GLU A 21 2.124 -7.376 1.115 1.00 0.00 C ATOM 148 CG GLU A 21 1.794 -8.318 2.277 1.00 0.00 C ATOM 149 CD GLU A 21 3.036 -8.508 3.149 1.00 0.00 C ATOM 150 OE1 GLU A 21 4.012 -7.814 2.916 1.00 0.00 O ATOM 151 OE2 GLU A 21 2.990 -9.345 4.036 1.00 0.00 O ATOM 0 H GLU A 21 2.188 -5.558 -0.461 1.00 0.00 H new ATOM 0 HA GLU A 21 0.300 -7.742 -0.019 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.751 -7.886 0.384 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.689 -6.516 1.476 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.979 -7.907 2.872 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.455 -9.280 1.894 1.00 0.00 H new ATOM 158 N LEU A 22 0.103 -5.119 1.927 1.00 0.00 N ATOM 159 CA LEU A 22 -0.797 -4.513 2.948 1.00 0.00 C ATOM 160 C LEU A 22 -2.224 -4.455 2.405 1.00 0.00 C ATOM 161 O LEU A 22 -3.176 -4.756 3.098 1.00 0.00 O ATOM 162 CB LEU A 22 -0.255 -3.103 3.178 1.00 0.00 C ATOM 163 CG LEU A 22 -1.054 -2.432 4.297 1.00 0.00 C ATOM 164 CD1 LEU A 22 -0.135 -2.154 5.487 1.00 0.00 C ATOM 165 CD2 LEU A 22 -1.640 -1.116 3.786 1.00 0.00 C ATOM 0 H LEU A 22 0.865 -4.522 1.604 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.823 -5.089 3.873 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.801 -3.146 3.444 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.329 -2.518 2.261 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.862 -3.092 4.611 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.705 -1.676 6.283 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.282 -3.093 5.852 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.675 -1.495 5.175 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.209 -0.638 4.583 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.832 -0.456 3.471 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.297 -1.315 2.939 1.00 0.00 H new ATOM 177 N LEU A 23 -2.381 -4.074 1.165 1.00 0.00 N ATOM 178 CA LEU A 23 -3.748 -4.004 0.581 1.00 0.00 C ATOM 179 C LEU A 23 -4.360 -5.401 0.519 1.00 0.00 C ATOM 180 O LEU A 23 -5.562 -5.559 0.525 1.00 0.00 O ATOM 181 CB LEU A 23 -3.570 -3.443 -0.826 1.00 0.00 C ATOM 182 CG LEU A 23 -3.173 -1.968 -0.742 1.00 0.00 C ATOM 183 CD1 LEU A 23 -2.899 -1.433 -2.149 1.00 0.00 C ATOM 184 CD2 LEU A 23 -4.312 -1.168 -0.107 1.00 0.00 C ATOM 0 H LEU A 23 -1.624 -3.810 0.535 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.413 -3.381 1.179 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.804 -4.007 -1.359 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.496 -3.550 -1.391 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.275 -1.868 -0.133 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.616 -0.382 -2.090 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.088 -2.002 -2.603 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.798 -1.533 -2.758 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.029 -0.117 -0.047 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.210 -1.268 -0.716 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.509 -1.548 0.895 1.00 0.00 H new ATOM 196 N GLU A 24 -3.547 -6.419 0.467 1.00 0.00 N ATOM 197 CA GLU A 24 -4.112 -7.793 0.421 1.00 0.00 C ATOM 198 C GLU A 24 -5.147 -7.925 1.535 1.00 0.00 C ATOM 199 O GLU A 24 -6.075 -8.703 1.453 1.00 0.00 O ATOM 200 CB GLU A 24 -2.929 -8.730 0.658 1.00 0.00 C ATOM 201 CG GLU A 24 -1.937 -8.602 -0.500 1.00 0.00 C ATOM 202 CD GLU A 24 -0.881 -9.702 -0.384 1.00 0.00 C ATOM 203 OE1 GLU A 24 -1.047 -10.569 0.458 1.00 0.00 O ATOM 204 OE2 GLU A 24 0.077 -9.659 -1.139 1.00 0.00 O ATOM 0 H GLU A 24 -2.529 -6.360 0.455 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.603 -8.025 -0.524 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.439 -8.483 1.600 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.278 -9.759 0.740 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.460 -8.683 -1.453 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.461 -7.622 -0.480 1.00 0.00 H new ATOM 211 N GLU A 25 -4.998 -7.141 2.571 1.00 0.00 N ATOM 212 CA GLU A 25 -5.980 -7.186 3.689 1.00 0.00 C ATOM 213 C GLU A 25 -7.250 -6.455 3.257 1.00 0.00 C ATOM 214 O GLU A 25 -8.338 -6.741 3.718 1.00 0.00 O ATOM 215 CB GLU A 25 -5.304 -6.458 4.852 1.00 0.00 C ATOM 216 CG GLU A 25 -3.931 -7.081 5.116 1.00 0.00 C ATOM 217 CD GLU A 25 -3.435 -6.651 6.499 1.00 0.00 C ATOM 218 OE1 GLU A 25 -4.027 -5.746 7.062 1.00 0.00 O ATOM 219 OE2 GLU A 25 -2.473 -7.235 6.970 1.00 0.00 O ATOM 0 H GLU A 25 -4.237 -6.472 2.689 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.259 -8.201 3.971 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.196 -5.399 4.618 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.924 -6.525 5.746 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.996 -8.168 5.063 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -3.223 -6.766 4.349 1.00 0.00 H new ATOM 226 N LEU A 26 -7.114 -5.522 2.353 1.00 0.00 N ATOM 227 CA LEU A 26 -8.302 -4.775 1.857 1.00 0.00 C ATOM 228 C LEU A 26 -9.004 -5.604 0.780 1.00 0.00 C ATOM 229 O LEU A 26 -10.215 -5.633 0.691 1.00 0.00 O ATOM 230 CB LEU A 26 -7.736 -3.487 1.259 1.00 0.00 C ATOM 231 CG LEU A 26 -7.462 -2.477 2.376 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.784 -1.237 1.786 1.00 0.00 C ATOM 233 CD2 LEU A 26 -8.782 -2.068 3.034 1.00 0.00 C ATOM 0 H LEU A 26 -6.225 -5.245 1.936 1.00 0.00 H new ATOM 0 HA LEU A 26 -9.031 -4.568 2.640 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.816 -3.701 0.715 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.441 -3.068 0.541 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.810 -2.931 3.122 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.588 -0.517 2.580 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.843 -1.525 1.317 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.438 -0.785 1.040 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.585 -1.349 3.829 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.435 -1.615 2.288 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -9.268 -2.949 3.454 1.00 0.00 H new ATOM 245 N LYS A 27 -8.244 -6.292 -0.032 1.00 0.00 N ATOM 246 CA LYS A 27 -8.857 -7.135 -1.100 1.00 0.00 C ATOM 247 C LYS A 27 -9.760 -8.184 -0.460 1.00 0.00 C ATOM 248 O LYS A 27 -10.881 -8.395 -0.876 1.00 0.00 O ATOM 249 CB LYS A 27 -7.676 -7.807 -1.795 1.00 0.00 C ATOM 250 CG LYS A 27 -8.169 -8.588 -3.014 1.00 0.00 C ATOM 251 CD LYS A 27 -7.211 -9.751 -3.293 1.00 0.00 C ATOM 252 CE LYS A 27 -7.861 -11.070 -2.863 1.00 0.00 C ATOM 253 NZ LYS A 27 -7.789 -11.069 -1.373 1.00 0.00 N ATOM 0 H LYS A 27 -7.225 -6.306 -0.001 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.464 -6.558 -1.797 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.948 -7.056 -2.103 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.168 -8.478 -1.102 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.176 -8.966 -2.835 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.225 -7.932 -3.882 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.964 -9.785 -4.354 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.276 -9.602 -2.753 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.893 -11.132 -3.208 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.332 -11.926 -3.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.771 -12.049 -1.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.925 -10.577 -1.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.621 -10.580 -0.986 1.00 0.00 H new ATOM 267 N SER A 28 -9.279 -8.836 0.562 1.00 0.00 N ATOM 268 CA SER A 28 -10.112 -9.863 1.244 1.00 0.00 C ATOM 269 C SER A 28 -11.414 -9.215 1.702 1.00 0.00 C ATOM 270 O SER A 28 -12.476 -9.799 1.617 1.00 0.00 O ATOM 271 CB SER A 28 -9.278 -10.324 2.441 1.00 0.00 C ATOM 272 OG SER A 28 -8.068 -10.905 1.977 1.00 0.00 O ATOM 0 H SER A 28 -8.347 -8.702 0.953 1.00 0.00 H new ATOM 0 HA SER A 28 -10.371 -10.703 0.600 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.061 -9.479 3.094 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.839 -11.048 3.032 1.00 0.00 H new ATOM 0 HG SER A 28 -7.397 -10.203 1.847 1.00 0.00 H new ATOM 278 N GLU A 29 -11.345 -7.994 2.159 1.00 0.00 N ATOM 279 CA GLU A 29 -12.584 -7.297 2.587 1.00 0.00 C ATOM 280 C GLU A 29 -13.463 -7.096 1.358 1.00 0.00 C ATOM 281 O GLU A 29 -14.588 -7.549 1.299 1.00 0.00 O ATOM 282 CB GLU A 29 -12.118 -5.952 3.149 1.00 0.00 C ATOM 283 CG GLU A 29 -11.508 -6.159 4.537 1.00 0.00 C ATOM 284 CD GLU A 29 -12.544 -6.803 5.461 1.00 0.00 C ATOM 285 OE1 GLU A 29 -13.723 -6.695 5.166 1.00 0.00 O ATOM 286 OE2 GLU A 29 -12.141 -7.394 6.449 1.00 0.00 O ATOM 0 H GLU A 29 -10.485 -7.453 2.253 1.00 0.00 H new ATOM 0 HA GLU A 29 -13.159 -7.850 3.330 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.383 -5.502 2.481 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.959 -5.261 3.210 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -10.624 -6.793 4.466 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.182 -5.204 4.949 1.00 0.00 H new ATOM 293 N ALA A 30 -12.940 -6.450 0.353 1.00 0.00 N ATOM 294 CA ALA A 30 -13.739 -6.258 -0.884 1.00 0.00 C ATOM 295 C ALA A 30 -14.180 -7.630 -1.385 1.00 0.00 C ATOM 296 O ALA A 30 -15.328 -7.840 -1.725 1.00 0.00 O ATOM 297 CB ALA A 30 -12.791 -5.590 -1.880 1.00 0.00 C ATOM 0 H ALA A 30 -12.002 -6.051 0.336 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.631 -5.651 -0.733 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -13.314 -5.417 -2.820 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.449 -4.638 -1.474 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -11.933 -6.238 -2.056 1.00 0.00 H new ATOM 303 N VAL A 31 -13.282 -8.579 -1.398 1.00 0.00 N ATOM 304 CA VAL A 31 -13.668 -9.946 -1.838 1.00 0.00 C ATOM 305 C VAL A 31 -14.683 -10.501 -0.841 1.00 0.00 C ATOM 306 O VAL A 31 -15.558 -11.273 -1.180 1.00 0.00 O ATOM 307 CB VAL A 31 -12.379 -10.766 -1.810 1.00 0.00 C ATOM 308 CG1 VAL A 31 -12.713 -12.245 -2.021 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.450 -10.291 -2.927 1.00 0.00 C ATOM 0 H VAL A 31 -12.306 -8.466 -1.125 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.118 -9.966 -2.831 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.886 -10.637 -0.847 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.795 -12.832 -2.001 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.378 -12.585 -1.227 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.205 -12.373 -2.985 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.530 -10.875 -2.908 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.943 -10.421 -3.890 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.214 -9.237 -2.780 1.00 0.00 H new ATOM 319 N ARG A 32 -14.572 -10.086 0.392 1.00 0.00 N ATOM 320 CA ARG A 32 -15.525 -10.550 1.437 1.00 0.00 C ATOM 321 C ARG A 32 -16.855 -9.817 1.270 1.00 0.00 C ATOM 322 O ARG A 32 -17.914 -10.346 1.546 1.00 0.00 O ATOM 323 CB ARG A 32 -14.878 -10.150 2.765 1.00 0.00 C ATOM 324 CG ARG A 32 -13.954 -11.264 3.252 1.00 0.00 C ATOM 325 CD ARG A 32 -12.960 -10.687 4.261 1.00 0.00 C ATOM 326 NE ARG A 32 -13.561 -10.975 5.594 1.00 0.00 N ATOM 327 CZ ARG A 32 -12.891 -10.716 6.683 1.00 0.00 C ATOM 328 NH1 ARG A 32 -11.628 -11.032 6.764 1.00 0.00 N ATOM 329 NH2 ARG A 32 -13.486 -10.139 7.692 1.00 0.00 N ATOM 0 H ARG A 32 -13.855 -9.440 0.721 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.721 -11.621 1.380 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -14.313 -9.226 2.640 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -15.649 -9.954 3.510 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -14.537 -12.061 3.713 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.421 -11.705 2.410 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.979 -11.152 4.160 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.822 -9.616 4.112 1.00 0.00 H new ATOM 0 HE ARG A 32 -14.497 -11.375 5.655 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.163 -11.482 5.975 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.105 -10.829 7.616 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.473 -9.891 7.628 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.963 -9.936 8.544 1.00 0.00 H new ATOM 343 N HIS A 33 -16.798 -8.589 0.835 1.00 0.00 N ATOM 344 CA HIS A 33 -18.047 -7.794 0.663 1.00 0.00 C ATOM 345 C HIS A 33 -18.079 -7.152 -0.728 1.00 0.00 C ATOM 346 O HIS A 33 -17.806 -5.966 -0.817 1.00 0.00 O ATOM 347 CB HIS A 33 -17.977 -6.718 1.751 1.00 0.00 C ATOM 348 CG HIS A 33 -17.467 -7.325 3.033 1.00 0.00 C ATOM 349 ND1 HIS A 33 -18.299 -7.987 3.922 1.00 0.00 N ATOM 350 CD2 HIS A 33 -16.208 -7.390 3.581 1.00 0.00 C ATOM 351 CE1 HIS A 33 -17.539 -8.416 4.947 1.00 0.00 C ATOM 352 NE2 HIS A 33 -16.257 -8.077 4.789 1.00 0.00 N ATOM 353 OXT HIS A 33 -18.374 -7.858 -1.678 1.00 0.00 O ATOM 0 H HIS A 33 -15.937 -8.100 0.590 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.945 -8.406 0.748 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -17.320 -5.908 1.434 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.964 -6.283 1.910 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -15.316 -6.971 3.140 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -17.920 -8.967 5.794 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -15.481 -8.279 5.419 1.00 0.00 H new