USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=4 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+ -145:sc= -0.816 (180deg=-3.05!) USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 35:sc= 0.868 USER MOD Single : A 33 HIS :FLIP no HE2:sc= -2.66! F(o=-3.7,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 110 N THR A 19 3.392 -1.634 1.006 1.00 0.00 N ATOM 111 CA THR A 19 1.997 -1.112 1.007 1.00 0.00 C ATOM 112 C THR A 19 1.117 -1.978 0.111 1.00 0.00 C ATOM 113 O THR A 19 0.068 -2.439 0.515 1.00 0.00 O ATOM 114 CB THR A 19 2.097 0.311 0.460 1.00 0.00 C ATOM 115 OG1 THR A 19 3.403 0.818 0.700 1.00 0.00 O ATOM 116 CG2 THR A 19 1.066 1.197 1.161 1.00 0.00 C ATOM 0 HA THR A 19 1.550 -1.126 2.001 1.00 0.00 H new ATOM 0 HB THR A 19 1.902 0.306 -0.612 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.056 0.092 0.618 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.135 2.213 0.773 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.065 0.806 0.978 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.262 1.204 2.233 1.00 0.00 H new ATOM 124 N LEU A 20 1.537 -2.218 -1.101 1.00 0.00 N ATOM 125 CA LEU A 20 0.719 -3.071 -2.007 1.00 0.00 C ATOM 126 C LEU A 20 0.269 -4.320 -1.252 1.00 0.00 C ATOM 127 O LEU A 20 -0.899 -4.654 -1.221 1.00 0.00 O ATOM 128 CB LEU A 20 1.658 -3.450 -3.151 1.00 0.00 C ATOM 129 CG LEU A 20 1.979 -2.206 -3.976 1.00 0.00 C ATOM 130 CD1 LEU A 20 3.019 -2.563 -5.037 1.00 0.00 C ATOM 131 CD2 LEU A 20 0.705 -1.698 -4.657 1.00 0.00 C ATOM 0 H LEU A 20 2.406 -1.863 -1.501 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.175 -2.564 -2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.576 -3.884 -2.754 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.194 -4.208 -3.781 1.00 0.00 H new ATOM 0 HG LEU A 20 2.373 -1.426 -3.324 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.253 -1.679 -5.630 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.925 -2.924 -4.551 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.622 -3.342 -5.688 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.936 -0.810 -5.245 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.308 -2.474 -5.312 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.038 -1.448 -3.899 1.00 0.00 H new ATOM 143 N GLU A 21 1.190 -5.005 -0.632 1.00 0.00 N ATOM 144 CA GLU A 21 0.822 -6.227 0.132 1.00 0.00 C ATOM 145 C GLU A 21 -0.176 -5.863 1.234 1.00 0.00 C ATOM 146 O GLU A 21 -0.993 -6.667 1.634 1.00 0.00 O ATOM 147 CB GLU A 21 2.133 -6.727 0.734 1.00 0.00 C ATOM 148 CG GLU A 21 1.882 -8.029 1.497 1.00 0.00 C ATOM 149 CD GLU A 21 3.201 -8.535 2.086 1.00 0.00 C ATOM 150 OE1 GLU A 21 4.238 -8.205 1.535 1.00 0.00 O ATOM 151 OE2 GLU A 21 3.151 -9.245 3.077 1.00 0.00 O ATOM 0 H GLU A 21 2.182 -4.770 -0.622 1.00 0.00 H new ATOM 0 HA GLU A 21 0.351 -6.987 -0.491 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.868 -6.891 -0.054 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.548 -5.974 1.405 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.156 -7.863 2.293 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.458 -8.779 0.829 1.00 0.00 H new ATOM 158 N LEU A 22 -0.123 -4.652 1.722 1.00 0.00 N ATOM 159 CA LEU A 22 -1.082 -4.247 2.787 1.00 0.00 C ATOM 160 C LEU A 22 -2.498 -4.250 2.221 1.00 0.00 C ATOM 161 O LEU A 22 -3.441 -4.637 2.880 1.00 0.00 O ATOM 162 CB LEU A 22 -0.677 -2.834 3.197 1.00 0.00 C ATOM 163 CG LEU A 22 -1.447 -2.450 4.462 1.00 0.00 C ATOM 164 CD1 LEU A 22 -0.834 -3.166 5.666 1.00 0.00 C ATOM 165 CD2 LEU A 22 -1.373 -0.938 4.672 1.00 0.00 C ATOM 0 H LEU A 22 0.538 -3.932 1.431 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.062 -4.927 3.639 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.397 -2.787 3.379 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.895 -2.130 2.394 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.491 -2.746 4.355 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.381 -2.894 6.569 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.893 -4.244 5.517 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.210 -2.871 5.772 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.923 -0.669 5.574 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.331 -0.636 4.778 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.812 -0.430 3.814 1.00 0.00 H new ATOM 177 N LEU A 23 -2.656 -3.839 0.996 1.00 0.00 N ATOM 178 CA LEU A 23 -4.014 -3.849 0.397 1.00 0.00 C ATOM 179 C LEU A 23 -4.331 -5.262 -0.081 1.00 0.00 C ATOM 180 O LEU A 23 -5.477 -5.664 -0.149 1.00 0.00 O ATOM 181 CB LEU A 23 -3.959 -2.888 -0.782 1.00 0.00 C ATOM 182 CG LEU A 23 -4.056 -1.448 -0.274 1.00 0.00 C ATOM 183 CD1 LEU A 23 -2.946 -1.193 0.748 1.00 0.00 C ATOM 184 CD2 LEU A 23 -3.899 -0.480 -1.450 1.00 0.00 C ATOM 0 H LEU A 23 -1.910 -3.500 0.389 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.785 -3.550 1.107 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.030 -3.028 -1.335 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.776 -3.097 -1.473 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.027 -1.293 0.197 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.014 -0.167 1.111 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.057 -1.882 1.585 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.975 -1.348 0.277 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.968 0.546 -1.088 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.928 -0.634 -1.921 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.689 -0.662 -2.179 1.00 0.00 H new ATOM 196 N GLU A 24 -3.321 -6.033 -0.388 1.00 0.00 N ATOM 197 CA GLU A 24 -3.576 -7.427 -0.832 1.00 0.00 C ATOM 198 C GLU A 24 -4.501 -8.092 0.185 1.00 0.00 C ATOM 199 O GLU A 24 -5.289 -8.957 -0.143 1.00 0.00 O ATOM 200 CB GLU A 24 -2.204 -8.105 -0.856 1.00 0.00 C ATOM 201 CG GLU A 24 -1.426 -7.635 -2.088 1.00 0.00 C ATOM 202 CD GLU A 24 -2.272 -7.866 -3.343 1.00 0.00 C ATOM 203 OE1 GLU A 24 -3.150 -8.712 -3.295 1.00 0.00 O ATOM 204 OE2 GLU A 24 -2.028 -7.191 -4.330 1.00 0.00 O ATOM 0 H GLU A 24 -2.340 -5.757 -0.350 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.053 -7.489 -1.810 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.651 -7.863 0.051 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.322 -9.188 -0.878 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.177 -6.578 -1.993 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.484 -8.178 -2.166 1.00 0.00 H new ATOM 211 N GLU A 25 -4.428 -7.665 1.420 1.00 0.00 N ATOM 212 CA GLU A 25 -5.324 -8.242 2.457 1.00 0.00 C ATOM 213 C GLU A 25 -6.633 -7.451 2.475 1.00 0.00 C ATOM 214 O GLU A 25 -7.656 -7.933 2.918 1.00 0.00 O ATOM 215 CB GLU A 25 -4.571 -8.098 3.785 1.00 0.00 C ATOM 216 CG GLU A 25 -4.457 -6.619 4.168 1.00 0.00 C ATOM 217 CD GLU A 25 -4.933 -6.421 5.610 1.00 0.00 C ATOM 218 OE1 GLU A 25 -5.460 -7.362 6.177 1.00 0.00 O ATOM 219 OE2 GLU A 25 -4.760 -5.327 6.124 1.00 0.00 O ATOM 0 H GLU A 25 -3.787 -6.944 1.751 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.573 -9.286 2.268 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.093 -8.646 4.569 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -3.577 -8.537 3.698 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.424 -6.286 4.067 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.056 -6.011 3.490 1.00 0.00 H new ATOM 226 N LEU A 26 -6.609 -6.243 1.969 1.00 0.00 N ATOM 227 CA LEU A 26 -7.849 -5.425 1.926 1.00 0.00 C ATOM 228 C LEU A 26 -8.729 -5.921 0.780 1.00 0.00 C ATOM 229 O LEU A 26 -9.940 -5.945 0.873 1.00 0.00 O ATOM 230 CB LEU A 26 -7.375 -3.995 1.662 1.00 0.00 C ATOM 231 CG LEU A 26 -6.674 -3.443 2.904 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.113 -2.052 2.596 1.00 0.00 C ATOM 233 CD2 LEU A 26 -7.677 -3.346 4.056 1.00 0.00 C ATOM 0 H LEU A 26 -5.779 -5.791 1.584 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.433 -5.487 2.844 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.693 -3.979 0.812 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.224 -3.363 1.402 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.859 -4.109 3.188 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.613 -1.657 3.480 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.398 -2.121 1.776 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.928 -1.386 2.312 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.177 -2.953 4.941 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.492 -2.680 3.773 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.077 -4.336 4.275 1.00 0.00 H new ATOM 245 N LYS A 27 -8.119 -6.332 -0.301 1.00 0.00 N ATOM 246 CA LYS A 27 -8.910 -6.844 -1.454 1.00 0.00 C ATOM 247 C LYS A 27 -9.735 -8.045 -1.004 1.00 0.00 C ATOM 248 O LYS A 27 -10.910 -8.149 -1.291 1.00 0.00 O ATOM 249 CB LYS A 27 -7.872 -7.271 -2.489 1.00 0.00 C ATOM 250 CG LYS A 27 -8.577 -7.687 -3.782 1.00 0.00 C ATOM 251 CD LYS A 27 -7.777 -8.800 -4.460 1.00 0.00 C ATOM 252 CE LYS A 27 -8.556 -10.114 -4.372 1.00 0.00 C ATOM 253 NZ LYS A 27 -8.660 -10.403 -2.912 1.00 0.00 N ATOM 0 H LYS A 27 -7.108 -6.334 -0.433 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.598 -6.101 -1.856 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.182 -6.451 -2.687 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.279 -8.100 -2.103 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.588 -8.032 -3.564 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.669 -6.831 -4.451 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.590 -8.545 -5.503 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.805 -8.908 -3.979 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.542 -10.020 -4.827 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.038 -10.916 -4.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.610 -11.430 -2.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.877 -9.938 -2.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.566 -10.042 -2.550 1.00 0.00 H new ATOM 267 N SER A 28 -9.127 -8.948 -0.282 1.00 0.00 N ATOM 268 CA SER A 28 -9.886 -10.132 0.201 1.00 0.00 C ATOM 269 C SER A 28 -11.071 -9.645 1.029 1.00 0.00 C ATOM 270 O SER A 28 -12.177 -10.130 0.898 1.00 0.00 O ATOM 271 CB SER A 28 -8.901 -10.922 1.065 1.00 0.00 C ATOM 272 OG SER A 28 -7.807 -11.346 0.265 1.00 0.00 O ATOM 0 H SER A 28 -8.145 -8.916 -0.009 1.00 0.00 H new ATOM 0 HA SER A 28 -10.276 -10.751 -0.607 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.545 -10.303 1.889 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.399 -11.785 1.507 1.00 0.00 H new ATOM 0 HG SER A 28 -7.174 -11.851 0.817 1.00 0.00 H new ATOM 278 N GLU A 29 -10.855 -8.660 1.858 1.00 0.00 N ATOM 279 CA GLU A 29 -11.979 -8.114 2.661 1.00 0.00 C ATOM 280 C GLU A 29 -13.005 -7.526 1.699 1.00 0.00 C ATOM 281 O GLU A 29 -14.164 -7.887 1.704 1.00 0.00 O ATOM 282 CB GLU A 29 -11.361 -7.018 3.530 1.00 0.00 C ATOM 283 CG GLU A 29 -10.500 -7.655 4.620 1.00 0.00 C ATOM 284 CD GLU A 29 -9.917 -6.559 5.514 1.00 0.00 C ATOM 285 OE1 GLU A 29 -9.807 -5.437 5.047 1.00 0.00 O ATOM 286 OE2 GLU A 29 -9.592 -6.860 6.651 1.00 0.00 O ATOM 0 H GLU A 29 -9.951 -8.213 2.012 1.00 0.00 H new ATOM 0 HA GLU A 29 -12.477 -8.864 3.276 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.755 -6.351 2.916 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.146 -6.411 3.981 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.099 -8.344 5.215 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.696 -8.238 4.170 1.00 0.00 H new ATOM 293 N ALA A 30 -12.573 -6.645 0.840 1.00 0.00 N ATOM 294 CA ALA A 30 -13.513 -6.064 -0.151 1.00 0.00 C ATOM 295 C ALA A 30 -14.163 -7.213 -0.912 1.00 0.00 C ATOM 296 O ALA A 30 -15.364 -7.257 -1.090 1.00 0.00 O ATOM 297 CB ALA A 30 -12.647 -5.213 -1.078 1.00 0.00 C ATOM 0 H ALA A 30 -11.613 -6.305 0.783 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.304 -5.463 0.297 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -13.275 -4.750 -1.839 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.148 -4.437 -0.498 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -11.900 -5.844 -1.559 1.00 0.00 H new ATOM 303 N VAL A 31 -13.374 -8.168 -1.331 1.00 0.00 N ATOM 304 CA VAL A 31 -13.955 -9.338 -2.042 1.00 0.00 C ATOM 305 C VAL A 31 -14.855 -10.092 -1.063 1.00 0.00 C ATOM 306 O VAL A 31 -15.860 -10.668 -1.432 1.00 0.00 O ATOM 307 CB VAL A 31 -12.762 -10.200 -2.453 1.00 0.00 C ATOM 308 CG1 VAL A 31 -13.264 -11.553 -2.963 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.981 -9.495 -3.564 1.00 0.00 C ATOM 0 H VAL A 31 -12.361 -8.186 -1.212 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.551 -9.061 -2.911 1.00 0.00 H new ATOM 0 HB VAL A 31 -12.111 -10.353 -1.593 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.414 -12.169 -3.257 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.821 -12.056 -2.172 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.915 -11.399 -3.824 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -11.130 -10.110 -3.857 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.632 -9.342 -4.425 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.624 -8.531 -3.202 1.00 0.00 H new ATOM 319 N ARG A 32 -14.497 -10.063 0.192 1.00 0.00 N ATOM 320 CA ARG A 32 -15.313 -10.744 1.235 1.00 0.00 C ATOM 321 C ARG A 32 -16.600 -9.954 1.469 1.00 0.00 C ATOM 322 O ARG A 32 -17.611 -10.493 1.872 1.00 0.00 O ATOM 323 CB ARG A 32 -14.443 -10.713 2.493 1.00 0.00 C ATOM 324 CG ARG A 32 -13.509 -11.924 2.513 1.00 0.00 C ATOM 325 CD ARG A 32 -12.287 -11.607 3.378 1.00 0.00 C ATOM 326 NE ARG A 32 -11.446 -12.837 3.327 1.00 0.00 N ATOM 327 CZ ARG A 32 -11.648 -13.799 4.187 1.00 0.00 C ATOM 328 NH1 ARG A 32 -11.380 -13.613 5.451 1.00 0.00 N ATOM 329 NH2 ARG A 32 -12.116 -14.948 3.780 1.00 0.00 N ATOM 0 H ARG A 32 -13.664 -9.590 0.542 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.593 -11.759 0.954 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -13.859 -9.793 2.519 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -15.074 -10.715 3.382 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -14.032 -12.795 2.908 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.196 -12.173 1.499 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.745 -10.743 2.994 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.579 -11.371 4.401 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.714 -12.927 2.622 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.013 -12.716 5.768 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.538 -14.365 6.122 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.323 -15.093 2.792 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.274 -15.700 4.450 1.00 0.00 H new ATOM 343 N HIS A 33 -16.560 -8.672 1.227 1.00 0.00 N ATOM 344 CA HIS A 33 -17.771 -7.831 1.442 1.00 0.00 C ATOM 345 C HIS A 33 -17.968 -6.877 0.260 1.00 0.00 C ATOM 346 O HIS A 33 -18.951 -7.034 -0.446 1.00 0.00 O ATOM 347 CB HIS A 33 -17.480 -7.047 2.725 1.00 0.00 C ATOM 348 CG HIS A 33 -16.895 -7.977 3.754 1.00 0.00 C ATOM 349 ND1 HIS A 33 -15.598 -8.242 4.120 1.00 0.00 N flip ATOM 350 CD2 HIS A 33 -17.686 -8.796 4.545 1.00 0.00 C flip ATOM 351 CE1 HIS A 33 -15.582 -9.210 5.120 1.00 0.00 C flip ATOM 352 NE2 HIS A 33 -16.865 -9.510 5.337 1.00 0.00 N flip ATOM 353 OXT HIS A 33 -17.131 -6.008 0.079 1.00 0.00 O ATOM 0 H HIS A 33 -15.739 -8.170 0.889 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.681 -8.425 1.523 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -16.786 -6.233 2.518 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.397 -6.596 3.105 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -14.772 -7.797 3.720 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -18.764 -8.851 4.529 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -14.718 -9.629 5.614 1.00 0.00 H new