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 36:sc= 0.74 USER MOD Single : A 27 LYS NZ :NH3+ -152:sc= -0.566 (180deg=-1.29) USER MOD Single : A 28 SER OG : rot -44:sc= 0.286 USER MOD Single : A 33 HIS : no HD1:sc= -3.36 K(o=-3.4,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 110 N THR A 19 3.105 -1.703 -0.185 1.00 0.00 N ATOM 111 CA THR A 19 1.749 -1.085 -0.151 1.00 0.00 C ATOM 112 C THR A 19 0.738 -2.004 -0.836 1.00 0.00 C ATOM 113 O THR A 19 -0.370 -2.183 -0.370 1.00 0.00 O ATOM 114 CB THR A 19 1.891 0.226 -0.924 1.00 0.00 C ATOM 115 OG1 THR A 19 3.130 0.837 -0.594 1.00 0.00 O ATOM 116 CG2 THR A 19 0.741 1.162 -0.552 1.00 0.00 C ATOM 0 HA THR A 19 1.394 -0.920 0.866 1.00 0.00 H new ATOM 0 HB THR A 19 1.861 0.024 -1.995 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.812 0.145 -0.464 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.841 2.098 -1.102 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.208 0.691 -0.806 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.770 1.366 0.518 1.00 0.00 H new ATOM 124 N LEU A 20 1.113 -2.595 -1.937 1.00 0.00 N ATOM 125 CA LEU A 20 0.175 -3.508 -2.646 1.00 0.00 C ATOM 126 C LEU A 20 -0.195 -4.676 -1.730 1.00 0.00 C ATOM 127 O LEU A 20 -1.347 -5.033 -1.597 1.00 0.00 O ATOM 128 CB LEU A 20 0.952 -4.009 -3.865 1.00 0.00 C ATOM 129 CG LEU A 20 0.959 -2.929 -4.946 1.00 0.00 C ATOM 130 CD1 LEU A 20 1.914 -1.806 -4.538 1.00 0.00 C ATOM 131 CD2 LEU A 20 1.425 -3.540 -6.268 1.00 0.00 C ATOM 0 H LEU A 20 2.027 -2.485 -2.375 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.753 -3.013 -2.934 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.974 -4.260 -3.580 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.496 -4.921 -4.250 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.046 -2.524 -5.065 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.920 -1.035 -5.309 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.584 -1.373 -3.594 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.920 -2.209 -4.420 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.431 -2.772 -7.042 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.431 -3.943 -6.148 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.746 -4.342 -6.558 1.00 0.00 H new ATOM 143 N GLU A 21 0.777 -5.267 -1.090 1.00 0.00 N ATOM 144 CA GLU A 21 0.480 -6.406 -0.177 1.00 0.00 C ATOM 145 C GLU A 21 -0.416 -5.937 0.968 1.00 0.00 C ATOM 146 O GLU A 21 -1.274 -6.659 1.433 1.00 0.00 O ATOM 147 CB GLU A 21 1.838 -6.859 0.356 1.00 0.00 C ATOM 148 CG GLU A 21 1.643 -8.060 1.284 1.00 0.00 C ATOM 149 CD GLU A 21 2.866 -8.207 2.191 1.00 0.00 C ATOM 150 OE1 GLU A 21 3.966 -7.991 1.708 1.00 0.00 O ATOM 151 OE2 GLU A 21 2.682 -8.531 3.352 1.00 0.00 O ATOM 0 H GLU A 21 1.762 -5.011 -1.160 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.044 -7.216 -0.684 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.495 -7.127 -0.471 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.320 -6.043 0.895 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.744 -7.926 1.886 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.501 -8.967 0.697 1.00 0.00 H new ATOM 158 N LEU A 22 -0.229 -4.729 1.425 1.00 0.00 N ATOM 159 CA LEU A 22 -1.082 -4.223 2.535 1.00 0.00 C ATOM 160 C LEU A 22 -2.534 -4.141 2.069 1.00 0.00 C ATOM 161 O LEU A 22 -3.450 -4.466 2.800 1.00 0.00 O ATOM 162 CB LEU A 22 -0.544 -2.828 2.857 1.00 0.00 C ATOM 163 CG LEU A 22 -1.328 -2.248 4.034 1.00 0.00 C ATOM 164 CD1 LEU A 22 -0.361 -1.889 5.164 1.00 0.00 C ATOM 165 CD2 LEU A 22 -2.076 -0.993 3.579 1.00 0.00 C ATOM 0 H LEU A 22 0.473 -4.075 1.080 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.055 -4.874 3.409 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.517 -2.882 3.102 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.638 -2.179 1.986 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.045 -2.986 4.393 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.920 -1.475 6.003 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.169 -2.785 5.487 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.357 -1.151 4.807 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.635 -0.579 4.418 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.361 -0.253 3.219 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.766 -1.252 2.775 1.00 0.00 H new ATOM 177 N LEU A 23 -2.752 -3.715 0.854 1.00 0.00 N ATOM 178 CA LEU A 23 -4.147 -3.623 0.341 1.00 0.00 C ATOM 179 C LEU A 23 -4.704 -5.020 0.097 1.00 0.00 C ATOM 180 O LEU A 23 -5.893 -5.245 0.187 1.00 0.00 O ATOM 181 CB LEU A 23 -4.056 -2.861 -0.973 1.00 0.00 C ATOM 182 CG LEU A 23 -3.678 -1.406 -0.693 1.00 0.00 C ATOM 183 CD1 LEU A 23 -3.429 -0.677 -2.015 1.00 0.00 C ATOM 184 CD2 LEU A 23 -4.821 -0.721 0.059 1.00 0.00 C ATOM 0 H LEU A 23 -2.026 -3.428 0.197 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.806 -3.124 1.051 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.312 -3.323 -1.623 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.010 -2.906 -1.498 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.772 -1.376 -0.088 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.160 0.360 -1.814 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.616 -1.165 -2.552 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.334 -0.706 -2.622 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.554 0.317 0.260 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.726 -0.752 -0.548 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.998 -1.239 1.001 1.00 0.00 H new ATOM 196 N GLU A 24 -3.860 -5.968 -0.200 1.00 0.00 N ATOM 197 CA GLU A 24 -4.366 -7.344 -0.427 1.00 0.00 C ATOM 198 C GLU A 24 -5.250 -7.731 0.757 1.00 0.00 C ATOM 199 O GLU A 24 -6.121 -8.572 0.654 1.00 0.00 O ATOM 200 CB GLU A 24 -3.120 -8.226 -0.505 1.00 0.00 C ATOM 201 CG GLU A 24 -2.419 -7.983 -1.845 1.00 0.00 C ATOM 202 CD GLU A 24 -1.156 -8.841 -1.929 1.00 0.00 C ATOM 203 OE1 GLU A 24 -0.880 -9.551 -0.977 1.00 0.00 O ATOM 204 OE2 GLU A 24 -0.483 -8.770 -2.945 1.00 0.00 O ATOM 0 H GLU A 24 -2.851 -5.849 -0.294 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.963 -7.444 -1.334 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.445 -7.997 0.320 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.396 -9.276 -0.410 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.091 -8.227 -2.668 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.161 -6.929 -1.946 1.00 0.00 H new ATOM 211 N GLU A 25 -5.047 -7.089 1.879 1.00 0.00 N ATOM 212 CA GLU A 25 -5.889 -7.381 3.070 1.00 0.00 C ATOM 213 C GLU A 25 -7.223 -6.655 2.912 1.00 0.00 C ATOM 214 O GLU A 25 -8.235 -7.062 3.448 1.00 0.00 O ATOM 215 CB GLU A 25 -5.110 -6.827 4.265 1.00 0.00 C ATOM 216 CG GLU A 25 -3.680 -7.366 4.238 1.00 0.00 C ATOM 217 CD GLU A 25 -3.022 -7.135 5.600 1.00 0.00 C ATOM 218 OE1 GLU A 25 -3.399 -6.184 6.264 1.00 0.00 O ATOM 219 OE2 GLU A 25 -2.154 -7.914 5.956 1.00 0.00 O ATOM 0 H GLU A 25 -4.332 -6.375 2.018 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.096 -8.444 3.197 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.100 -5.738 4.232 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.600 -7.113 5.196 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.685 -8.430 4.001 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -3.107 -6.868 3.456 1.00 0.00 H new ATOM 226 N LEU A 26 -7.231 -5.586 2.156 1.00 0.00 N ATOM 227 CA LEU A 26 -8.495 -4.836 1.933 1.00 0.00 C ATOM 228 C LEU A 26 -9.292 -5.527 0.825 1.00 0.00 C ATOM 229 O LEU A 26 -10.493 -5.676 0.908 1.00 0.00 O ATOM 230 CB LEU A 26 -8.054 -3.440 1.491 1.00 0.00 C ATOM 231 CG LEU A 26 -7.523 -2.659 2.696 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.865 -1.365 2.211 1.00 0.00 C ATOM 233 CD2 LEU A 26 -8.678 -2.321 3.640 1.00 0.00 C ATOM 0 H LEU A 26 -6.412 -5.203 1.684 1.00 0.00 H new ATOM 0 HA LEU A 26 -9.129 -4.792 2.819 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.281 -3.518 0.727 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.893 -2.908 1.042 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.790 -3.266 3.227 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.486 -0.807 3.067 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.040 -1.605 1.540 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.600 -0.760 1.680 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.297 -1.765 4.497 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.414 -1.714 3.112 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -9.147 -3.242 3.985 1.00 0.00 H new ATOM 245 N LYS A 27 -8.619 -5.966 -0.205 1.00 0.00 N ATOM 246 CA LYS A 27 -9.324 -6.668 -1.314 1.00 0.00 C ATOM 247 C LYS A 27 -10.044 -7.893 -0.756 1.00 0.00 C ATOM 248 O LYS A 27 -11.189 -8.151 -1.069 1.00 0.00 O ATOM 249 CB LYS A 27 -8.217 -7.099 -2.271 1.00 0.00 C ATOM 250 CG LYS A 27 -8.828 -7.561 -3.594 1.00 0.00 C ATOM 251 CD LYS A 27 -7.904 -8.593 -4.245 1.00 0.00 C ATOM 252 CE LYS A 27 -8.465 -9.999 -4.020 1.00 0.00 C ATOM 253 NZ LYS A 27 -8.222 -10.282 -2.576 1.00 0.00 N ATOM 0 H LYS A 27 -7.611 -5.868 -0.325 1.00 0.00 H new ATOM 0 HA LYS A 27 -10.067 -6.041 -1.807 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.532 -6.270 -2.446 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.634 -7.906 -1.827 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.813 -7.995 -3.421 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.968 -6.710 -4.260 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.814 -8.393 -5.313 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.903 -8.518 -3.821 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.528 -10.043 -4.258 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.965 -10.730 -4.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.121 -11.307 -2.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.351 -9.803 -2.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.025 -9.933 -2.014 1.00 0.00 H new ATOM 267 N SER A 28 -9.378 -8.642 0.080 1.00 0.00 N ATOM 268 CA SER A 28 -10.022 -9.847 0.671 1.00 0.00 C ATOM 269 C SER A 28 -11.275 -9.417 1.431 1.00 0.00 C ATOM 270 O SER A 28 -12.290 -10.086 1.405 1.00 0.00 O ATOM 271 CB SER A 28 -8.983 -10.437 1.626 1.00 0.00 C ATOM 272 OG SER A 28 -8.782 -9.551 2.716 1.00 0.00 O ATOM 0 H SER A 28 -8.418 -8.471 0.378 1.00 0.00 H new ATOM 0 HA SER A 28 -10.324 -10.577 -0.080 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.319 -11.408 1.990 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.043 -10.602 1.100 1.00 0.00 H new ATOM 0 HG SER A 28 -8.715 -8.632 2.382 1.00 0.00 H new ATOM 278 N GLU A 29 -11.222 -8.287 2.085 1.00 0.00 N ATOM 279 CA GLU A 29 -12.423 -7.804 2.813 1.00 0.00 C ATOM 280 C GLU A 29 -13.522 -7.533 1.791 1.00 0.00 C ATOM 281 O GLU A 29 -14.616 -8.051 1.882 1.00 0.00 O ATOM 282 CB GLU A 29 -11.987 -6.507 3.498 1.00 0.00 C ATOM 283 CG GLU A 29 -11.126 -6.839 4.719 1.00 0.00 C ATOM 284 CD GLU A 29 -10.504 -5.554 5.269 1.00 0.00 C ATOM 285 OE1 GLU A 29 -10.596 -4.540 4.597 1.00 0.00 O ATOM 286 OE2 GLU A 29 -9.946 -5.607 6.352 1.00 0.00 O ATOM 0 H GLU A 29 -10.402 -7.683 2.144 1.00 0.00 H new ATOM 0 HA GLU A 29 -12.804 -8.520 3.541 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.424 -5.886 2.801 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.862 -5.932 3.802 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.734 -7.319 5.486 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.343 -7.546 4.444 1.00 0.00 H new ATOM 293 N ALA A 30 -13.224 -6.752 0.791 1.00 0.00 N ATOM 294 CA ALA A 30 -14.243 -6.483 -0.253 1.00 0.00 C ATOM 295 C ALA A 30 -14.668 -7.815 -0.857 1.00 0.00 C ATOM 296 O ALA A 30 -15.841 -8.107 -0.983 1.00 0.00 O ATOM 297 CB ALA A 30 -13.536 -5.613 -1.291 1.00 0.00 C ATOM 0 H ALA A 30 -12.324 -6.292 0.654 1.00 0.00 H new ATOM 0 HA ALA A 30 -15.134 -5.985 0.128 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -14.229 -5.373 -2.097 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.193 -4.692 -0.821 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -12.681 -6.153 -1.697 1.00 0.00 H new ATOM 303 N VAL A 31 -13.719 -8.645 -1.200 1.00 0.00 N ATOM 304 CA VAL A 31 -14.083 -9.976 -1.757 1.00 0.00 C ATOM 305 C VAL A 31 -14.840 -10.750 -0.679 1.00 0.00 C ATOM 306 O VAL A 31 -15.684 -11.578 -0.961 1.00 0.00 O ATOM 307 CB VAL A 31 -12.759 -10.661 -2.089 1.00 0.00 C ATOM 308 CG1 VAL A 31 -13.038 -12.078 -2.594 1.00 0.00 C ATOM 309 CG2 VAL A 31 -12.028 -9.867 -3.174 1.00 0.00 C ATOM 0 H VAL A 31 -12.719 -8.460 -1.119 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.716 -9.914 -2.643 1.00 0.00 H new ATOM 0 HB VAL A 31 -12.137 -10.706 -1.195 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.096 -12.571 -2.832 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.558 -12.644 -1.821 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.659 -12.030 -3.489 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -11.083 -10.357 -3.410 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.647 -9.821 -4.070 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.833 -8.856 -2.816 1.00 0.00 H new ATOM 319 N ARG A 32 -14.550 -10.457 0.561 1.00 0.00 N ATOM 320 CA ARG A 32 -15.252 -11.138 1.684 1.00 0.00 C ATOM 321 C ARG A 32 -16.651 -10.544 1.844 1.00 0.00 C ATOM 322 O ARG A 32 -17.594 -11.223 2.196 1.00 0.00 O ATOM 323 CB ARG A 32 -14.411 -10.822 2.924 1.00 0.00 C ATOM 324 CG ARG A 32 -13.307 -11.865 3.084 1.00 0.00 C ATOM 325 CD ARG A 32 -12.161 -11.269 3.907 1.00 0.00 C ATOM 326 NE ARG A 32 -11.645 -12.405 4.723 1.00 0.00 N ATOM 327 CZ ARG A 32 -10.737 -13.203 4.230 1.00 0.00 C ATOM 328 NH1 ARG A 32 -11.090 -14.208 3.475 1.00 0.00 N ATOM 329 NH2 ARG A 32 -9.475 -12.997 4.491 1.00 0.00 N ATOM 0 H ARG A 32 -13.851 -9.770 0.844 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.359 -12.210 1.521 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -13.973 -9.828 2.833 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -15.045 -10.812 3.811 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.700 -12.754 3.577 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.943 -12.178 2.106 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.383 -10.860 3.263 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.511 -10.454 4.541 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.001 -12.559 5.666 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.076 -14.370 3.270 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.380 -14.831 3.090 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.198 -12.212 5.080 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.766 -13.621 4.106 1.00 0.00 H new ATOM 343 N HIS A 33 -16.781 -9.270 1.594 1.00 0.00 N ATOM 344 CA HIS A 33 -18.106 -8.606 1.738 1.00 0.00 C ATOM 345 C HIS A 33 -18.443 -7.831 0.459 1.00 0.00 C ATOM 346 O HIS A 33 -18.727 -6.650 0.564 1.00 0.00 O ATOM 347 CB HIS A 33 -17.935 -7.648 2.920 1.00 0.00 C ATOM 348 CG HIS A 33 -17.192 -8.346 4.028 1.00 0.00 C ATOM 349 ND1 HIS A 33 -17.829 -9.178 4.934 1.00 0.00 N ATOM 350 CD2 HIS A 33 -15.863 -8.362 4.374 1.00 0.00 C ATOM 351 CE1 HIS A 33 -16.892 -9.657 5.774 1.00 0.00 C ATOM 352 NE2 HIS A 33 -15.676 -9.190 5.477 1.00 0.00 N ATOM 353 OXT HIS A 33 -18.410 -8.434 -0.600 1.00 0.00 O ATOM 0 H HIS A 33 -16.022 -8.658 1.295 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.916 -9.316 1.903 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -17.389 -6.759 2.605 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.910 -7.314 3.275 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -15.082 -7.815 3.867 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -17.098 -10.336 6.588 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -14.799 -9.396 5.956 1.00 0.00 H new