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 Set 1.1: A 27 LYS NZ :NH3+ 168:sc= -2.75 (180deg=-3.16!) USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 43:sc= 0.244 USER MOD Single : A 33 HIS : no HD1:sc= -3.72 K(o=-3.7,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 110 N THR A 19 3.604 -2.640 1.087 1.00 0.00 N ATOM 111 CA THR A 19 2.200 -2.184 0.883 1.00 0.00 C ATOM 112 C THR A 19 1.376 -3.307 0.245 1.00 0.00 C ATOM 113 O THR A 19 0.269 -3.591 0.660 1.00 0.00 O ATOM 114 CB THR A 19 2.292 -0.983 -0.062 1.00 0.00 C ATOM 115 OG1 THR A 19 3.142 0.004 0.507 1.00 0.00 O ATOM 116 CG2 THR A 19 0.897 -0.396 -0.276 1.00 0.00 C ATOM 0 HA THR A 19 1.714 -1.918 1.822 1.00 0.00 H new ATOM 0 HB THR A 19 2.701 -1.304 -1.020 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.933 -0.428 0.891 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.961 0.459 -0.949 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.247 -1.154 -0.713 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.487 -0.074 0.681 1.00 0.00 H new ATOM 124 N LEU A 20 1.909 -3.953 -0.756 1.00 0.00 N ATOM 125 CA LEU A 20 1.154 -5.061 -1.406 1.00 0.00 C ATOM 126 C LEU A 20 0.693 -6.048 -0.333 1.00 0.00 C ATOM 127 O LEU A 20 -0.467 -6.398 -0.253 1.00 0.00 O ATOM 128 CB LEU A 20 2.151 -5.717 -2.365 1.00 0.00 C ATOM 129 CG LEU A 20 2.005 -5.112 -3.768 1.00 0.00 C ATOM 130 CD1 LEU A 20 1.812 -3.596 -3.667 1.00 0.00 C ATOM 131 CD2 LEU A 20 3.269 -5.403 -4.579 1.00 0.00 C ATOM 0 H LEU A 20 2.830 -3.763 -1.150 1.00 0.00 H new ATOM 0 HA LEU A 20 0.266 -4.718 -1.937 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.168 -5.571 -2.001 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.977 -6.792 -2.404 1.00 0.00 H new ATOM 0 HG LEU A 20 1.138 -5.554 -4.259 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.709 -3.175 -4.667 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.913 -3.381 -3.089 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.676 -3.151 -3.173 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.168 -4.974 -5.576 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.131 -4.961 -4.080 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.409 -6.481 -4.660 1.00 0.00 H new ATOM 143 N GLU A 21 1.590 -6.479 0.512 1.00 0.00 N ATOM 144 CA GLU A 21 1.194 -7.419 1.597 1.00 0.00 C ATOM 145 C GLU A 21 0.421 -6.643 2.666 1.00 0.00 C ATOM 146 O GLU A 21 -0.282 -7.209 3.478 1.00 0.00 O ATOM 147 CB GLU A 21 2.509 -7.960 2.160 1.00 0.00 C ATOM 148 CG GLU A 21 2.222 -8.817 3.393 1.00 0.00 C ATOM 149 CD GLU A 21 3.543 -9.270 4.015 1.00 0.00 C ATOM 150 OE1 GLU A 21 4.533 -9.295 3.303 1.00 0.00 O ATOM 151 OE2 GLU A 21 3.542 -9.585 5.194 1.00 0.00 O ATOM 0 H GLU A 21 2.577 -6.221 0.497 1.00 0.00 H new ATOM 0 HA GLU A 21 0.553 -8.229 1.248 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.024 -8.553 1.404 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.171 -7.135 2.424 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.642 -8.247 4.119 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.622 -9.684 3.116 1.00 0.00 H new ATOM 158 N LEU A 22 0.540 -5.341 2.650 1.00 0.00 N ATOM 159 CA LEU A 22 -0.190 -4.500 3.641 1.00 0.00 C ATOM 160 C LEU A 22 -1.664 -4.418 3.246 1.00 0.00 C ATOM 161 O LEU A 22 -2.544 -4.351 4.082 1.00 0.00 O ATOM 162 CB LEU A 22 0.467 -3.121 3.539 1.00 0.00 C ATOM 163 CG LEU A 22 -0.136 -2.171 4.576 1.00 0.00 C ATOM 164 CD1 LEU A 22 -1.515 -1.707 4.103 1.00 0.00 C ATOM 165 CD2 LEU A 22 -0.265 -2.889 5.918 1.00 0.00 C ATOM 0 H LEU A 22 1.116 -4.822 1.988 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.143 -4.899 4.654 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.542 -3.209 3.698 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.325 -2.715 2.537 1.00 0.00 H new ATOM 0 HG LEU A 22 0.515 -1.305 4.695 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.944 -1.030 4.842 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.417 -1.188 3.149 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.167 -2.571 3.980 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.695 -2.210 6.654 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.913 -3.758 5.805 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.720 -3.212 6.254 1.00 0.00 H new ATOM 177 N LEU A 23 -1.935 -4.430 1.969 1.00 0.00 N ATOM 178 CA LEU A 23 -3.347 -4.360 1.502 1.00 0.00 C ATOM 179 C LEU A 23 -3.807 -5.739 1.026 1.00 0.00 C ATOM 180 O LEU A 23 -4.980 -5.974 0.817 1.00 0.00 O ATOM 181 CB LEU A 23 -3.342 -3.367 0.340 1.00 0.00 C ATOM 182 CG LEU A 23 -2.525 -3.937 -0.819 1.00 0.00 C ATOM 183 CD1 LEU A 23 -3.461 -4.625 -1.818 1.00 0.00 C ATOM 184 CD2 LEU A 23 -1.780 -2.800 -1.518 1.00 0.00 C ATOM 0 H LEU A 23 -1.236 -4.485 1.228 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.027 -4.048 2.294 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.363 -3.167 0.015 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.919 -2.416 0.663 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.808 -4.664 -0.437 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.877 -5.031 -2.644 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.995 -5.434 -1.319 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.178 -3.900 -2.203 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.196 -3.202 -2.346 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.499 -2.075 -1.900 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.114 -2.311 -0.808 1.00 0.00 H new ATOM 196 N GLU A 24 -2.893 -6.659 0.863 1.00 0.00 N ATOM 197 CA GLU A 24 -3.291 -8.022 0.412 1.00 0.00 C ATOM 198 C GLU A 24 -4.427 -8.522 1.299 1.00 0.00 C ATOM 199 O GLU A 24 -5.289 -9.263 0.870 1.00 0.00 O ATOM 200 CB GLU A 24 -2.042 -8.887 0.580 1.00 0.00 C ATOM 201 CG GLU A 24 -1.205 -8.819 -0.699 1.00 0.00 C ATOM 202 CD GLU A 24 -1.456 -10.068 -1.544 1.00 0.00 C ATOM 203 OE1 GLU A 24 -2.328 -10.841 -1.181 1.00 0.00 O ATOM 204 OE2 GLU A 24 -0.774 -10.231 -2.542 1.00 0.00 O ATOM 0 H GLU A 24 -1.894 -6.526 1.022 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.643 -8.044 -0.619 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.456 -8.539 1.431 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.325 -9.919 0.789 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.463 -7.925 -1.267 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.147 -8.743 -0.449 1.00 0.00 H new ATOM 211 N GLU A 25 -4.444 -8.096 2.533 1.00 0.00 N ATOM 212 CA GLU A 25 -5.539 -8.518 3.450 1.00 0.00 C ATOM 213 C GLU A 25 -6.733 -7.583 3.251 1.00 0.00 C ATOM 214 O GLU A 25 -7.865 -7.929 3.527 1.00 0.00 O ATOM 215 CB GLU A 25 -4.966 -8.380 4.863 1.00 0.00 C ATOM 216 CG GLU A 25 -4.746 -6.902 5.189 1.00 0.00 C ATOM 217 CD GLU A 25 -4.035 -6.778 6.539 1.00 0.00 C ATOM 218 OE1 GLU A 25 -3.884 -7.791 7.201 1.00 0.00 O ATOM 219 OE2 GLU A 25 -3.652 -5.673 6.886 1.00 0.00 O ATOM 0 H GLU A 25 -3.747 -7.475 2.945 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.879 -9.537 3.267 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.649 -8.824 5.587 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -4.024 -8.923 4.938 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.150 -6.431 4.407 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.702 -6.379 5.220 1.00 0.00 H new ATOM 226 N LEU A 26 -6.479 -6.403 2.752 1.00 0.00 N ATOM 227 CA LEU A 26 -7.585 -5.436 2.509 1.00 0.00 C ATOM 228 C LEU A 26 -8.279 -5.777 1.188 1.00 0.00 C ATOM 229 O LEU A 26 -9.448 -5.507 0.998 1.00 0.00 O ATOM 230 CB LEU A 26 -6.903 -4.071 2.423 1.00 0.00 C ATOM 231 CG LEU A 26 -6.437 -3.647 3.818 1.00 0.00 C ATOM 232 CD1 LEU A 26 -5.628 -2.351 3.718 1.00 0.00 C ATOM 233 CD2 LEU A 26 -7.656 -3.422 4.715 1.00 0.00 C ATOM 0 H LEU A 26 -5.549 -6.067 2.502 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.345 -5.458 3.290 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.053 -4.119 1.743 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.594 -3.332 2.018 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.811 -4.430 4.245 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.297 -2.051 4.712 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.759 -2.513 3.080 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.251 -1.565 3.290 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.326 -3.120 5.709 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.283 -2.639 4.288 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.229 -4.346 4.788 1.00 0.00 H new ATOM 245 N LYS A 27 -7.562 -6.380 0.278 1.00 0.00 N ATOM 246 CA LYS A 27 -8.172 -6.755 -1.029 1.00 0.00 C ATOM 247 C LYS A 27 -9.251 -7.809 -0.807 1.00 0.00 C ATOM 248 O LYS A 27 -10.359 -7.691 -1.290 1.00 0.00 O ATOM 249 CB LYS A 27 -7.026 -7.346 -1.844 1.00 0.00 C ATOM 250 CG LYS A 27 -7.529 -7.717 -3.242 1.00 0.00 C ATOM 251 CD LYS A 27 -6.586 -8.749 -3.870 1.00 0.00 C ATOM 252 CE LYS A 27 -6.546 -10.009 -3.001 1.00 0.00 C ATOM 253 NZ LYS A 27 -7.975 -10.327 -2.722 1.00 0.00 N ATOM 0 H LYS A 27 -6.579 -6.629 0.384 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.637 -5.906 -1.530 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.211 -6.627 -1.919 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.628 -8.229 -1.344 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.539 -8.122 -3.181 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.580 -6.827 -3.869 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.924 -9.000 -4.876 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.584 -8.330 -3.966 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.052 -10.831 -3.519 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.992 -9.835 -2.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.045 -11.279 -2.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.361 -9.631 -2.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.518 -10.294 -3.609 1.00 0.00 H new ATOM 267 N SER A 28 -8.936 -8.841 -0.067 1.00 0.00 N ATOM 268 CA SER A 28 -9.949 -9.896 0.193 1.00 0.00 C ATOM 269 C SER A 28 -11.193 -9.242 0.776 1.00 0.00 C ATOM 270 O SER A 28 -12.309 -9.583 0.436 1.00 0.00 O ATOM 271 CB SER A 28 -9.299 -10.837 1.208 1.00 0.00 C ATOM 272 OG SER A 28 -8.219 -11.522 0.594 1.00 0.00 O ATOM 0 H SER A 28 -8.025 -8.995 0.365 1.00 0.00 H new ATOM 0 HA SER A 28 -10.247 -10.437 -0.705 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.942 -10.271 2.068 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.033 -11.552 1.579 1.00 0.00 H new ATOM 0 HG SER A 28 -7.801 -12.124 1.245 1.00 0.00 H new ATOM 278 N GLU A 29 -11.007 -8.280 1.636 1.00 0.00 N ATOM 279 CA GLU A 29 -12.177 -7.578 2.218 1.00 0.00 C ATOM 280 C GLU A 29 -12.901 -6.855 1.089 1.00 0.00 C ATOM 281 O GLU A 29 -14.075 -7.056 0.855 1.00 0.00 O ATOM 282 CB GLU A 29 -11.596 -6.582 3.222 1.00 0.00 C ATOM 283 CG GLU A 29 -11.160 -7.324 4.487 1.00 0.00 C ATOM 284 CD GLU A 29 -10.609 -6.321 5.503 1.00 0.00 C ATOM 285 OE1 GLU A 29 -10.364 -5.191 5.116 1.00 0.00 O ATOM 286 OE2 GLU A 29 -10.441 -6.701 6.650 1.00 0.00 O ATOM 0 H GLU A 29 -10.096 -7.952 1.958 1.00 0.00 H new ATOM 0 HA GLU A 29 -12.887 -8.246 2.706 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.745 -6.061 2.782 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.340 -5.825 3.470 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.005 -7.864 4.914 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.399 -8.065 4.243 1.00 0.00 H new ATOM 293 N ALA A 30 -12.197 -6.039 0.357 1.00 0.00 N ATOM 294 CA ALA A 30 -12.845 -5.339 -0.780 1.00 0.00 C ATOM 295 C ALA A 30 -13.443 -6.392 -1.706 1.00 0.00 C ATOM 296 O ALA A 30 -14.580 -6.296 -2.124 1.00 0.00 O ATOM 297 CB ALA A 30 -11.724 -4.572 -1.476 1.00 0.00 C ATOM 0 H ALA A 30 -11.209 -5.829 0.497 1.00 0.00 H new ATOM 0 HA ALA A 30 -13.643 -4.663 -0.475 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -12.130 -4.029 -2.329 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -11.277 -3.866 -0.776 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -10.963 -5.272 -1.821 1.00 0.00 H new ATOM 303 N VAL A 31 -12.692 -7.422 -1.999 1.00 0.00 N ATOM 304 CA VAL A 31 -13.238 -8.502 -2.863 1.00 0.00 C ATOM 305 C VAL A 31 -14.403 -9.159 -2.124 1.00 0.00 C ATOM 306 O VAL A 31 -15.338 -9.658 -2.720 1.00 0.00 O ATOM 307 CB VAL A 31 -12.088 -9.490 -3.060 1.00 0.00 C ATOM 308 CG1 VAL A 31 -12.634 -10.797 -3.636 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.063 -8.894 -4.029 1.00 0.00 C ATOM 0 H VAL A 31 -11.733 -7.559 -1.679 1.00 0.00 H new ATOM 0 HA VAL A 31 -13.605 -8.143 -3.824 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.609 -9.687 -2.101 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.815 -11.503 -3.777 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.364 -11.221 -2.947 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.113 -10.600 -4.595 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.243 -9.598 -4.170 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.541 -8.697 -4.989 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -10.674 -7.962 -3.619 1.00 0.00 H new ATOM 319 N ARG A 32 -14.354 -9.138 -0.817 1.00 0.00 N ATOM 320 CA ARG A 32 -15.455 -9.729 -0.010 1.00 0.00 C ATOM 321 C ARG A 32 -16.629 -8.750 0.044 1.00 0.00 C ATOM 322 O ARG A 32 -17.777 -9.141 0.134 1.00 0.00 O ATOM 323 CB ARG A 32 -14.859 -9.915 1.387 1.00 0.00 C ATOM 324 CG ARG A 32 -14.167 -11.275 1.473 1.00 0.00 C ATOM 325 CD ARG A 32 -13.106 -11.240 2.576 1.00 0.00 C ATOM 326 NE ARG A 32 -12.525 -12.610 2.589 1.00 0.00 N ATOM 327 CZ ARG A 32 -11.641 -12.934 3.492 1.00 0.00 C ATOM 328 NH1 ARG A 32 -11.757 -12.477 4.709 1.00 0.00 N ATOM 329 NH2 ARG A 32 -10.643 -13.713 3.178 1.00 0.00 N ATOM 0 H ARG A 32 -13.592 -8.733 -0.273 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.826 -10.666 -0.425 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -14.145 -9.119 1.598 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -15.644 -9.847 2.140 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -14.899 -12.055 1.683 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.705 -11.521 0.517 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.344 -10.489 2.368 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.547 -10.988 3.541 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.818 -13.295 1.892 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.538 -11.868 4.953 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.067 -12.729 5.416 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.554 -14.069 2.226 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.952 -13.966 3.884 1.00 0.00 H new ATOM 343 N HIS A 33 -16.348 -7.476 -0.007 1.00 0.00 N ATOM 344 CA HIS A 33 -17.443 -6.463 0.046 1.00 0.00 C ATOM 345 C HIS A 33 -17.243 -5.410 -1.046 1.00 0.00 C ATOM 346 O HIS A 33 -17.207 -5.784 -2.206 1.00 0.00 O ATOM 347 CB HIS A 33 -17.325 -5.821 1.430 1.00 0.00 C ATOM 348 CG HIS A 33 -17.058 -6.884 2.458 1.00 0.00 C ATOM 349 ND1 HIS A 33 -18.078 -7.601 3.062 1.00 0.00 N ATOM 350 CD2 HIS A 33 -15.889 -7.373 2.988 1.00 0.00 C ATOM 351 CE1 HIS A 33 -17.510 -8.476 3.911 1.00 0.00 C ATOM 352 NE2 HIS A 33 -16.177 -8.379 3.905 1.00 0.00 N ATOM 353 OXT HIS A 33 -17.130 -4.244 -0.701 1.00 0.00 O ATOM 0 H HIS A 33 -15.406 -7.092 -0.083 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.424 -6.910 -0.116 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -16.519 -5.087 1.434 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.244 -5.288 1.674 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -14.898 -7.029 2.732 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -18.064 -9.172 4.523 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -15.513 -8.925 4.455 1.00 0.00 H new