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= 0.282 USER MOD Single : A 27 LYS NZ :NH3+ 159:sc= -0.561 (180deg=-2.01!) USER MOD Single : A 28 SER OG : rot -65:sc= 0.0463 USER MOD Single : A 33 HIS : no HD1:sc= -3.29 K(o=-3.3,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 110 N THR A 19 3.565 -2.554 0.793 1.00 0.00 N ATOM 111 CA THR A 19 2.198 -2.035 0.497 1.00 0.00 C ATOM 112 C THR A 19 1.374 -3.113 -0.213 1.00 0.00 C ATOM 113 O THR A 19 0.243 -3.377 0.145 1.00 0.00 O ATOM 114 CB THR A 19 2.410 -0.825 -0.413 1.00 0.00 C ATOM 115 OG1 THR A 19 3.274 0.103 0.232 1.00 0.00 O ATOM 116 CG2 THR A 19 1.063 -0.158 -0.697 1.00 0.00 C ATOM 0 HA THR A 19 1.655 -1.761 1.401 1.00 0.00 H new ATOM 0 HB THR A 19 2.858 -1.148 -1.352 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.949 -0.384 0.750 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.214 0.705 -1.346 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.401 -0.870 -1.189 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.613 0.168 0.241 1.00 0.00 H new ATOM 124 N LEU A 20 1.929 -3.748 -1.209 1.00 0.00 N ATOM 125 CA LEU A 20 1.164 -4.815 -1.916 1.00 0.00 C ATOM 126 C LEU A 20 0.609 -5.798 -0.887 1.00 0.00 C ATOM 127 O LEU A 20 -0.575 -6.070 -0.847 1.00 0.00 O ATOM 128 CB LEU A 20 2.180 -5.501 -2.833 1.00 0.00 C ATOM 129 CG LEU A 20 2.174 -4.825 -4.206 1.00 0.00 C ATOM 130 CD1 LEU A 20 2.164 -3.303 -4.032 1.00 0.00 C ATOM 131 CD2 LEU A 20 3.425 -5.240 -4.981 1.00 0.00 C ATOM 0 H LEU A 20 2.871 -3.577 -1.562 1.00 0.00 H new ATOM 0 HA LEU A 20 0.320 -4.425 -2.485 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.176 -5.446 -2.394 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.936 -6.558 -2.936 1.00 0.00 H new ATOM 0 HG LEU A 20 1.284 -5.131 -4.756 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.160 -2.825 -5.012 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.273 -3.006 -3.479 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.052 -2.994 -3.481 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.423 -4.760 -5.959 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.313 -4.934 -4.429 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.432 -6.323 -5.108 1.00 0.00 H new ATOM 143 N GLU A 21 1.456 -6.317 -0.039 1.00 0.00 N ATOM 144 CA GLU A 21 0.975 -7.263 1.004 1.00 0.00 C ATOM 145 C GLU A 21 0.221 -6.483 2.082 1.00 0.00 C ATOM 146 O GLU A 21 -0.508 -7.040 2.879 1.00 0.00 O ATOM 147 CB GLU A 21 2.240 -7.897 1.583 1.00 0.00 C ATOM 148 CG GLU A 21 1.855 -8.887 2.683 1.00 0.00 C ATOM 149 CD GLU A 21 3.114 -9.351 3.416 1.00 0.00 C ATOM 150 OE1 GLU A 21 4.197 -9.051 2.942 1.00 0.00 O ATOM 151 OE2 GLU A 21 2.974 -9.999 4.440 1.00 0.00 O ATOM 0 H GLU A 21 2.458 -6.126 -0.025 1.00 0.00 H new ATOM 0 HA GLU A 21 0.296 -8.018 0.609 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.796 -8.408 0.797 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.895 -7.125 1.987 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.165 -8.417 3.384 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.337 -9.743 2.251 1.00 0.00 H new ATOM 158 N LEU A 22 0.390 -5.187 2.103 1.00 0.00 N ATOM 159 CA LEU A 22 -0.317 -4.355 3.116 1.00 0.00 C ATOM 160 C LEU A 22 -1.798 -4.250 2.746 1.00 0.00 C ATOM 161 O LEU A 22 -2.662 -4.200 3.599 1.00 0.00 O ATOM 162 CB LEU A 22 0.359 -2.985 3.035 1.00 0.00 C ATOM 163 CG LEU A 22 -0.230 -2.044 4.088 1.00 0.00 C ATOM 164 CD1 LEU A 22 -1.597 -1.545 3.617 1.00 0.00 C ATOM 165 CD2 LEU A 22 -0.380 -2.786 5.416 1.00 0.00 C ATOM 0 H LEU A 22 0.989 -4.669 1.460 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.264 -4.773 4.121 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.433 -3.091 3.191 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.222 -2.561 2.040 1.00 0.00 H new ATOM 0 HG LEU A 22 0.437 -1.193 4.228 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.018 -0.875 4.366 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.484 -1.010 2.674 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.265 -2.394 3.474 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.800 -2.113 6.164 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.044 -3.640 5.283 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.597 -3.135 5.750 1.00 0.00 H new ATOM 177 N LEU A 23 -2.093 -4.230 1.475 1.00 0.00 N ATOM 178 CA LEU A 23 -3.512 -4.145 1.038 1.00 0.00 C ATOM 179 C LEU A 23 -4.027 -5.542 0.687 1.00 0.00 C ATOM 180 O LEU A 23 -5.216 -5.786 0.654 1.00 0.00 O ATOM 181 CB LEU A 23 -3.500 -3.251 -0.201 1.00 0.00 C ATOM 182 CG LEU A 23 -3.228 -1.804 0.216 1.00 0.00 C ATOM 183 CD1 LEU A 23 -3.340 -0.890 -1.007 1.00 0.00 C ATOM 184 CD2 LEU A 23 -4.256 -1.378 1.267 1.00 0.00 C ATOM 0 H LEU A 23 -1.409 -4.269 0.719 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.163 -3.744 1.815 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.734 -3.589 -0.899 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.456 -3.317 -0.720 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.224 -1.728 0.635 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.146 0.141 -0.710 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.610 -1.195 -1.757 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.343 -0.964 -1.426 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.065 -0.347 1.566 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.259 -1.454 0.847 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.177 -2.029 2.138 1.00 0.00 H new ATOM 196 N GLU A 24 -3.136 -6.466 0.436 1.00 0.00 N ATOM 197 CA GLU A 24 -3.578 -7.849 0.103 1.00 0.00 C ATOM 198 C GLU A 24 -4.601 -8.303 1.141 1.00 0.00 C ATOM 199 O GLU A 24 -5.463 -9.115 0.872 1.00 0.00 O ATOM 200 CB GLU A 24 -2.312 -8.704 0.172 1.00 0.00 C ATOM 201 CG GLU A 24 -1.568 -8.620 -1.162 1.00 0.00 C ATOM 202 CD GLU A 24 -2.082 -9.711 -2.103 1.00 0.00 C ATOM 203 OE1 GLU A 24 -3.045 -10.370 -1.746 1.00 0.00 O ATOM 204 OE2 GLU A 24 -1.505 -9.870 -3.167 1.00 0.00 O ATOM 0 H GLU A 24 -2.126 -6.322 0.448 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.048 -7.923 -0.878 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.670 -8.357 0.982 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.571 -9.740 0.392 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.716 -7.638 -1.612 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.497 -8.739 -1.001 1.00 0.00 H new ATOM 211 N GLU A 25 -4.517 -7.763 2.326 1.00 0.00 N ATOM 212 CA GLU A 25 -5.493 -8.138 3.385 1.00 0.00 C ATOM 213 C GLU A 25 -6.767 -7.308 3.216 1.00 0.00 C ATOM 214 O GLU A 25 -7.834 -7.688 3.658 1.00 0.00 O ATOM 215 CB GLU A 25 -4.802 -7.807 4.708 1.00 0.00 C ATOM 216 CG GLU A 25 -4.698 -6.290 4.867 1.00 0.00 C ATOM 217 CD GLU A 25 -3.773 -5.966 6.040 1.00 0.00 C ATOM 218 OE1 GLU A 25 -3.653 -6.800 6.921 1.00 0.00 O ATOM 219 OE2 GLU A 25 -3.199 -4.889 6.035 1.00 0.00 O ATOM 0 H GLU A 25 -3.814 -7.078 2.606 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.779 -9.189 3.340 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.364 -8.232 5.540 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -3.808 -8.254 4.733 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.312 -5.843 3.951 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.686 -5.863 5.039 1.00 0.00 H new ATOM 226 N LEU A 26 -6.664 -6.182 2.561 1.00 0.00 N ATOM 227 CA LEU A 26 -7.867 -5.333 2.342 1.00 0.00 C ATOM 228 C LEU A 26 -8.598 -5.808 1.087 1.00 0.00 C ATOM 229 O LEU A 26 -9.797 -5.667 0.960 1.00 0.00 O ATOM 230 CB LEU A 26 -7.333 -3.913 2.149 1.00 0.00 C ATOM 231 CG LEU A 26 -7.030 -3.288 3.512 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.354 -1.930 3.308 1.00 0.00 C ATOM 233 CD2 LEU A 26 -8.333 -3.098 4.290 1.00 0.00 C ATOM 0 H LEU A 26 -5.797 -5.815 2.169 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.571 -5.382 3.172 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.430 -3.933 1.538 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.066 -3.308 1.615 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.367 -3.945 4.074 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.137 -1.482 4.278 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.425 -2.066 2.755 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.018 -1.274 2.746 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.115 -2.653 5.261 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.998 -2.441 3.730 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.815 -4.065 4.434 1.00 0.00 H new ATOM 245 N LYS A 27 -7.877 -6.382 0.161 1.00 0.00 N ATOM 246 CA LYS A 27 -8.524 -6.882 -1.082 1.00 0.00 C ATOM 247 C LYS A 27 -9.545 -7.958 -0.723 1.00 0.00 C ATOM 248 O LYS A 27 -10.670 -7.940 -1.179 1.00 0.00 O ATOM 249 CB LYS A 27 -7.390 -7.487 -1.904 1.00 0.00 C ATOM 250 CG LYS A 27 -7.924 -7.916 -3.271 1.00 0.00 C ATOM 251 CD LYS A 27 -6.884 -8.794 -3.970 1.00 0.00 C ATOM 252 CE LYS A 27 -6.702 -10.092 -3.180 1.00 0.00 C ATOM 253 NZ LYS A 27 -8.080 -10.644 -3.037 1.00 0.00 N ATOM 0 H LYS A 27 -6.868 -6.525 0.214 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.046 -6.096 -1.628 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.588 -6.760 -2.027 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.966 -8.345 -1.382 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.859 -8.464 -3.153 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.144 -7.039 -3.880 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.205 -9.017 -4.988 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.934 -8.264 -4.044 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.049 -10.788 -3.707 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.248 -9.903 -2.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.027 -11.664 -2.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.567 -10.164 -2.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.609 -10.490 -3.919 1.00 0.00 H new ATOM 267 N SER A 28 -9.159 -8.892 0.104 1.00 0.00 N ATOM 268 CA SER A 28 -10.111 -9.964 0.504 1.00 0.00 C ATOM 269 C SER A 28 -11.354 -9.318 1.107 1.00 0.00 C ATOM 270 O SER A 28 -12.468 -9.743 0.868 1.00 0.00 O ATOM 271 CB SER A 28 -9.371 -10.796 1.552 1.00 0.00 C ATOM 272 OG SER A 28 -9.056 -9.980 2.669 1.00 0.00 O ATOM 0 H SER A 28 -8.229 -8.958 0.518 1.00 0.00 H new ATOM 0 HA SER A 28 -10.430 -10.583 -0.335 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.989 -11.638 1.866 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.459 -11.212 1.124 1.00 0.00 H new ATOM 0 HG SER A 28 -8.423 -9.283 2.397 1.00 0.00 H new ATOM 278 N GLU A 29 -11.173 -8.272 1.866 1.00 0.00 N ATOM 279 CA GLU A 29 -12.346 -7.578 2.457 1.00 0.00 C ATOM 280 C GLU A 29 -13.166 -6.983 1.319 1.00 0.00 C ATOM 281 O GLU A 29 -14.331 -7.282 1.147 1.00 0.00 O ATOM 282 CB GLU A 29 -11.762 -6.472 3.336 1.00 0.00 C ATOM 283 CG GLU A 29 -11.180 -7.085 4.611 1.00 0.00 C ATOM 284 CD GLU A 29 -10.523 -5.987 5.451 1.00 0.00 C ATOM 285 OE1 GLU A 29 -10.391 -4.884 4.948 1.00 0.00 O ATOM 286 OE2 GLU A 29 -10.164 -6.269 6.583 1.00 0.00 O ATOM 0 H GLU A 29 -10.265 -7.871 2.101 1.00 0.00 H new ATOM 0 HA GLU A 29 -12.991 -8.237 3.038 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.986 -5.933 2.792 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.536 -5.747 3.589 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.967 -7.574 5.184 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.447 -7.851 4.357 1.00 0.00 H new ATOM 293 N ALA A 30 -12.551 -6.169 0.513 1.00 0.00 N ATOM 294 CA ALA A 30 -13.286 -5.586 -0.635 1.00 0.00 C ATOM 295 C ALA A 30 -13.853 -6.730 -1.470 1.00 0.00 C ATOM 296 O ALA A 30 -15.007 -6.728 -1.849 1.00 0.00 O ATOM 297 CB ALA A 30 -12.242 -4.797 -1.424 1.00 0.00 C ATOM 0 H ALA A 30 -11.576 -5.884 0.600 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.114 -4.943 -0.338 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -12.714 -4.336 -2.291 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -11.815 -4.022 -0.788 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -11.452 -5.470 -1.756 1.00 0.00 H new ATOM 303 N VAL A 31 -13.051 -7.730 -1.730 1.00 0.00 N ATOM 304 CA VAL A 31 -13.553 -8.895 -2.508 1.00 0.00 C ATOM 305 C VAL A 31 -14.632 -9.598 -1.685 1.00 0.00 C ATOM 306 O VAL A 31 -15.546 -10.202 -2.213 1.00 0.00 O ATOM 307 CB VAL A 31 -12.337 -9.800 -2.709 1.00 0.00 C ATOM 308 CG1 VAL A 31 -12.784 -11.122 -3.337 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.337 -9.109 -3.639 1.00 0.00 C ATOM 0 H VAL A 31 -12.075 -7.788 -1.438 1.00 0.00 H new ATOM 0 HA VAL A 31 -13.993 -8.618 -3.466 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.866 -9.995 -1.746 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.918 -11.768 -3.481 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.499 -11.615 -2.678 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.254 -10.926 -4.301 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.469 -9.753 -3.783 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.809 -8.915 -4.602 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.019 -8.166 -3.195 1.00 0.00 H new ATOM 319 N ARG A 32 -14.535 -9.497 -0.386 1.00 0.00 N ATOM 320 CA ARG A 32 -15.549 -10.125 0.504 1.00 0.00 C ATOM 321 C ARG A 32 -16.793 -9.239 0.560 1.00 0.00 C ATOM 322 O ARG A 32 -17.903 -9.709 0.699 1.00 0.00 O ATOM 323 CB ARG A 32 -14.890 -10.172 1.884 1.00 0.00 C ATOM 324 CG ARG A 32 -14.036 -11.430 2.016 1.00 0.00 C ATOM 325 CD ARG A 32 -12.879 -11.152 2.978 1.00 0.00 C ATOM 326 NE ARG A 32 -13.097 -12.071 4.130 1.00 0.00 N ATOM 327 CZ ARG A 32 -12.216 -12.124 5.091 1.00 0.00 C ATOM 328 NH1 ARG A 32 -10.943 -12.047 4.813 1.00 0.00 N ATOM 329 NH2 ARG A 32 -12.606 -12.250 6.331 1.00 0.00 N ATOM 0 H ARG A 32 -13.788 -9.000 0.099 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.852 -11.113 0.157 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -14.272 -9.286 2.030 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -15.654 -10.159 2.661 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -14.641 -12.258 2.385 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.651 -11.727 1.041 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.917 -11.340 2.501 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.877 -10.111 3.300 1.00 0.00 H new ATOM 0 HE ARG A 32 -13.931 -12.656 4.167 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.638 -11.945 3.845 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.254 -12.088 5.564 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -13.601 -12.307 6.549 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.916 -12.291 7.081 1.00 0.00 H new ATOM 343 N HIS A 33 -16.602 -7.951 0.469 1.00 0.00 N ATOM 344 CA HIS A 33 -17.759 -7.014 0.534 1.00 0.00 C ATOM 345 C HIS A 33 -17.719 -6.043 -0.650 1.00 0.00 C ATOM 346 O HIS A 33 -16.714 -5.369 -0.804 1.00 0.00 O ATOM 347 CB HIS A 33 -17.575 -6.259 1.854 1.00 0.00 C ATOM 348 CG HIS A 33 -17.155 -7.224 2.932 1.00 0.00 C ATOM 349 ND1 HIS A 33 -18.069 -7.989 3.638 1.00 0.00 N ATOM 350 CD2 HIS A 33 -15.918 -7.569 3.425 1.00 0.00 C ATOM 351 CE1 HIS A 33 -17.377 -8.749 4.508 1.00 0.00 C ATOM 352 NE2 HIS A 33 -16.063 -8.531 4.420 1.00 0.00 N ATOM 353 OXT HIS A 33 -18.693 -5.993 -1.384 1.00 0.00 O ATOM 0 H HIS A 33 -15.692 -7.506 0.352 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.717 -7.531 0.487 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -16.823 -5.479 1.737 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.505 -5.766 2.135 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -14.978 -7.156 3.091 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -17.830 -9.450 5.194 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -15.324 -8.974 4.965 1.00 0.00 H new