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 24:sc= 0.456 USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= -1.3 (180deg=-2.26) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0656 USER MOD Single : A 33 HIS : no HD1:sc= -4.36 K(o=-4.4,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 110 N THR A 19 4.057 -2.728 1.064 1.00 0.00 N ATOM 111 CA THR A 19 2.718 -2.076 1.134 1.00 0.00 C ATOM 112 C THR A 19 1.668 -2.966 0.466 1.00 0.00 C ATOM 113 O THR A 19 0.600 -3.189 1.000 1.00 0.00 O ATOM 114 CB THR A 19 2.877 -0.760 0.370 1.00 0.00 C ATOM 115 OG1 THR A 19 4.046 -0.088 0.828 1.00 0.00 O ATOM 116 CG2 THR A 19 1.645 0.118 0.603 1.00 0.00 C ATOM 0 HA THR A 19 2.389 -1.910 2.160 1.00 0.00 H new ATOM 0 HB THR A 19 2.973 -0.963 -0.697 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.668 -0.740 1.215 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.758 1.056 0.059 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.755 -0.402 0.248 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.543 0.327 1.668 1.00 0.00 H new ATOM 124 N LEU A 20 1.965 -3.483 -0.695 1.00 0.00 N ATOM 125 CA LEU A 20 0.982 -4.361 -1.387 1.00 0.00 C ATOM 126 C LEU A 20 0.504 -5.463 -0.438 1.00 0.00 C ATOM 127 O LEU A 20 -0.677 -5.615 -0.195 1.00 0.00 O ATOM 128 CB LEU A 20 1.746 -4.960 -2.566 1.00 0.00 C ATOM 129 CG LEU A 20 1.492 -4.116 -3.815 1.00 0.00 C ATOM 130 CD1 LEU A 20 1.754 -2.643 -3.497 1.00 0.00 C ATOM 131 CD2 LEU A 20 2.429 -4.569 -4.935 1.00 0.00 C ATOM 0 H LEU A 20 2.843 -3.335 -1.192 1.00 0.00 H new ATOM 0 HA LEU A 20 0.096 -3.816 -1.714 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.813 -4.991 -2.345 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.426 -5.988 -2.737 1.00 0.00 H new ATOM 0 HG LEU A 20 0.457 -4.241 -4.133 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.573 -2.041 -4.387 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.087 -2.319 -2.698 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.789 -2.518 -3.179 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.248 -3.968 -5.826 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.464 -4.444 -4.616 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.244 -5.619 -5.162 1.00 0.00 H new ATOM 143 N GLU A 21 1.411 -6.231 0.105 1.00 0.00 N ATOM 144 CA GLU A 21 0.996 -7.316 1.039 1.00 0.00 C ATOM 145 C GLU A 21 0.087 -6.748 2.128 1.00 0.00 C ATOM 146 O GLU A 21 -0.863 -7.377 2.547 1.00 0.00 O ATOM 147 CB GLU A 21 2.289 -7.851 1.650 1.00 0.00 C ATOM 148 CG GLU A 21 1.948 -8.988 2.615 1.00 0.00 C ATOM 149 CD GLU A 21 3.195 -9.379 3.409 1.00 0.00 C ATOM 150 OE1 GLU A 21 4.282 -9.256 2.868 1.00 0.00 O ATOM 151 OE2 GLU A 21 3.042 -9.794 4.546 1.00 0.00 O ATOM 0 H GLU A 21 2.415 -6.154 -0.057 1.00 0.00 H new ATOM 0 HA GLU A 21 0.440 -8.102 0.529 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.956 -8.209 0.866 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.815 -7.055 2.177 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.155 -8.676 3.295 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.573 -9.848 2.061 1.00 0.00 H new ATOM 158 N LEU A 22 0.363 -5.561 2.592 1.00 0.00 N ATOM 159 CA LEU A 22 -0.503 -4.972 3.648 1.00 0.00 C ATOM 160 C LEU A 22 -1.904 -4.746 3.086 1.00 0.00 C ATOM 161 O LEU A 22 -2.896 -4.930 3.763 1.00 0.00 O ATOM 162 CB LEU A 22 0.144 -3.641 4.017 1.00 0.00 C ATOM 163 CG LEU A 22 -0.785 -2.883 4.965 1.00 0.00 C ATOM 164 CD1 LEU A 22 -0.052 -2.593 6.275 1.00 0.00 C ATOM 165 CD2 LEU A 22 -1.215 -1.569 4.312 1.00 0.00 C ATOM 0 H LEU A 22 1.144 -4.979 2.288 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.595 -5.622 4.518 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.110 -3.811 4.492 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.330 -3.051 3.120 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.667 -3.488 5.173 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.715 -2.052 6.951 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.251 -3.532 6.738 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.831 -1.987 6.071 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.878 -1.027 4.987 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.335 -0.962 4.103 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.740 -1.780 3.380 1.00 0.00 H new ATOM 177 N LEU A 23 -1.991 -4.358 1.843 1.00 0.00 N ATOM 178 CA LEU A 23 -3.329 -4.134 1.233 1.00 0.00 C ATOM 179 C LEU A 23 -3.982 -5.479 0.928 1.00 0.00 C ATOM 180 O LEU A 23 -5.189 -5.598 0.889 1.00 0.00 O ATOM 181 CB LEU A 23 -3.071 -3.362 -0.056 1.00 0.00 C ATOM 182 CG LEU A 23 -2.666 -1.923 0.280 1.00 0.00 C ATOM 183 CD1 LEU A 23 -2.274 -1.188 -1.003 1.00 0.00 C ATOM 184 CD2 LEU A 23 -3.842 -1.200 0.942 1.00 0.00 C ATOM 0 H LEU A 23 -1.196 -4.187 1.227 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.998 -3.585 1.896 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.283 -3.848 -0.631 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.966 -3.363 -0.678 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.817 -1.938 0.964 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.986 -0.165 -0.763 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.435 -1.700 -1.474 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.122 -1.175 -1.688 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.552 -0.177 1.180 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.692 -1.187 0.260 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.120 -1.721 1.858 1.00 0.00 H new ATOM 196 N GLU A 24 -3.193 -6.502 0.728 1.00 0.00 N ATOM 197 CA GLU A 24 -3.786 -7.837 0.450 1.00 0.00 C ATOM 198 C GLU A 24 -4.816 -8.142 1.533 1.00 0.00 C ATOM 199 O GLU A 24 -5.732 -8.917 1.340 1.00 0.00 O ATOM 200 CB GLU A 24 -2.619 -8.823 0.514 1.00 0.00 C ATOM 201 CG GLU A 24 -1.740 -8.654 -0.725 1.00 0.00 C ATOM 202 CD GLU A 24 -0.812 -9.861 -0.860 1.00 0.00 C ATOM 203 OE1 GLU A 24 -0.718 -10.620 0.091 1.00 0.00 O ATOM 204 OE2 GLU A 24 -0.211 -10.007 -1.912 1.00 0.00 O ATOM 0 H GLU A 24 -2.174 -6.469 0.745 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.287 -7.892 -0.516 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.032 -8.650 1.416 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.995 -9.845 0.570 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.362 -8.559 -1.615 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.154 -7.738 -0.646 1.00 0.00 H new ATOM 211 N GLU A 25 -4.677 -7.513 2.671 1.00 0.00 N ATOM 212 CA GLU A 25 -5.656 -7.737 3.769 1.00 0.00 C ATOM 213 C GLU A 25 -6.882 -6.858 3.521 1.00 0.00 C ATOM 214 O GLU A 25 -7.963 -7.123 4.010 1.00 0.00 O ATOM 215 CB GLU A 25 -4.921 -7.328 5.052 1.00 0.00 C ATOM 216 CG GLU A 25 -4.993 -5.810 5.243 1.00 0.00 C ATOM 217 CD GLU A 25 -3.860 -5.357 6.165 1.00 0.00 C ATOM 218 OE1 GLU A 25 -3.117 -6.211 6.622 1.00 0.00 O ATOM 219 OE2 GLU A 25 -3.753 -4.164 6.400 1.00 0.00 O ATOM 0 H GLU A 25 -3.928 -6.855 2.885 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.004 -8.768 3.835 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.366 -7.831 5.911 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -3.880 -7.646 5.000 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.914 -5.307 4.279 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.957 -5.532 5.670 1.00 0.00 H new ATOM 226 N LEU A 26 -6.717 -5.820 2.744 1.00 0.00 N ATOM 227 CA LEU A 26 -7.862 -4.925 2.436 1.00 0.00 C ATOM 228 C LEU A 26 -8.572 -5.442 1.184 1.00 0.00 C ATOM 229 O LEU A 26 -9.773 -5.324 1.040 1.00 0.00 O ATOM 230 CB LEU A 26 -7.229 -3.557 2.180 1.00 0.00 C ATOM 231 CG LEU A 26 -6.772 -2.950 3.508 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.217 -1.546 3.263 1.00 0.00 C ATOM 233 CD2 LEU A 26 -7.962 -2.870 4.467 1.00 0.00 C ATOM 0 H LEU A 26 -5.833 -5.556 2.309 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.602 -4.878 3.235 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.381 -3.658 1.503 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.948 -2.897 1.694 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.994 -3.575 3.946 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.891 -1.113 4.209 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.370 -1.604 2.580 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.994 -0.919 2.826 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.638 -2.438 5.414 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.740 -2.244 4.030 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.357 -3.871 4.641 1.00 0.00 H new ATOM 245 N LYS A 27 -7.831 -6.027 0.282 1.00 0.00 N ATOM 246 CA LYS A 27 -8.448 -6.572 -0.960 1.00 0.00 C ATOM 247 C LYS A 27 -9.405 -7.716 -0.615 1.00 0.00 C ATOM 248 O LYS A 27 -10.470 -7.840 -1.188 1.00 0.00 O ATOM 249 CB LYS A 27 -7.275 -7.100 -1.784 1.00 0.00 C ATOM 250 CG LYS A 27 -7.749 -7.441 -3.198 1.00 0.00 C ATOM 251 CD LYS A 27 -6.838 -8.519 -3.791 1.00 0.00 C ATOM 252 CE LYS A 27 -7.552 -9.873 -3.750 1.00 0.00 C ATOM 253 NZ LYS A 27 -7.804 -10.131 -2.303 1.00 0.00 N ATOM 0 H LYS A 27 -6.821 -6.151 0.353 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.024 -5.819 -1.498 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.482 -6.353 -1.826 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.853 -7.985 -1.308 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.780 -7.793 -3.173 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.732 -6.549 -3.825 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.577 -8.265 -4.818 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.905 -8.571 -3.229 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.484 -9.845 -4.314 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.936 -10.658 -4.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.969 -11.147 -2.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.978 -9.830 -1.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.641 -9.596 -1.996 1.00 0.00 H new ATOM 267 N SER A 28 -9.037 -8.553 0.318 1.00 0.00 N ATOM 268 CA SER A 28 -9.933 -9.683 0.693 1.00 0.00 C ATOM 269 C SER A 28 -11.276 -9.129 1.154 1.00 0.00 C ATOM 270 O SER A 28 -12.322 -9.648 0.817 1.00 0.00 O ATOM 271 CB SER A 28 -9.219 -10.407 1.835 1.00 0.00 C ATOM 272 OG SER A 28 -9.027 -9.509 2.918 1.00 0.00 O ATOM 0 H SER A 28 -8.159 -8.503 0.834 1.00 0.00 H new ATOM 0 HA SER A 28 -10.128 -10.359 -0.139 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.807 -11.265 2.160 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.258 -10.791 1.492 1.00 0.00 H new ATOM 0 HG SER A 28 -8.571 -9.973 3.651 1.00 0.00 H new ATOM 278 N GLU A 29 -11.261 -8.060 1.900 1.00 0.00 N ATOM 279 CA GLU A 29 -12.546 -7.464 2.349 1.00 0.00 C ATOM 280 C GLU A 29 -13.300 -6.977 1.118 1.00 0.00 C ATOM 281 O GLU A 29 -14.429 -7.353 0.876 1.00 0.00 O ATOM 282 CB GLU A 29 -12.162 -6.290 3.252 1.00 0.00 C ATOM 283 CG GLU A 29 -13.432 -5.609 3.768 1.00 0.00 C ATOM 284 CD GLU A 29 -14.002 -6.412 4.939 1.00 0.00 C ATOM 285 OE1 GLU A 29 -13.494 -7.492 5.193 1.00 0.00 O ATOM 286 OE2 GLU A 29 -14.936 -5.934 5.561 1.00 0.00 O ATOM 0 H GLU A 29 -10.420 -7.577 2.216 1.00 0.00 H new ATOM 0 HA GLU A 29 -13.184 -8.168 2.883 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.559 -6.643 4.089 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.552 -5.576 2.699 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -13.208 -4.591 4.086 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -14.170 -5.538 2.969 1.00 0.00 H new ATOM 293 N ALA A 30 -12.669 -6.168 0.311 1.00 0.00 N ATOM 294 CA ALA A 30 -13.347 -5.696 -0.923 1.00 0.00 C ATOM 295 C ALA A 30 -13.795 -6.920 -1.713 1.00 0.00 C ATOM 296 O ALA A 30 -14.913 -7.000 -2.183 1.00 0.00 O ATOM 297 CB ALA A 30 -12.290 -4.905 -1.691 1.00 0.00 C ATOM 0 H ALA A 30 -11.722 -5.818 0.453 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.223 -5.078 -0.728 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -12.722 -4.525 -2.617 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -11.946 -4.070 -1.081 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -11.447 -5.555 -1.924 1.00 0.00 H new ATOM 303 N VAL A 31 -12.933 -7.894 -1.831 1.00 0.00 N ATOM 304 CA VAL A 31 -13.318 -9.135 -2.554 1.00 0.00 C ATOM 305 C VAL A 31 -14.420 -9.833 -1.757 1.00 0.00 C ATOM 306 O VAL A 31 -15.261 -10.524 -2.299 1.00 0.00 O ATOM 307 CB VAL A 31 -12.052 -9.988 -2.591 1.00 0.00 C ATOM 308 CG1 VAL A 31 -12.391 -11.374 -3.142 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.017 -9.317 -3.495 1.00 0.00 C ATOM 0 H VAL A 31 -11.983 -7.882 -1.459 1.00 0.00 H new ATOM 0 HA VAL A 31 -13.694 -8.950 -3.560 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.646 -10.087 -1.584 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.489 -11.985 -3.170 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.132 -11.850 -2.500 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -12.794 -11.276 -4.150 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.112 -9.923 -3.524 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.422 -9.221 -4.503 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -10.779 -8.328 -3.104 1.00 0.00 H new ATOM 319 N ARG A 32 -14.419 -9.634 -0.466 1.00 0.00 N ATOM 320 CA ARG A 32 -15.461 -10.252 0.396 1.00 0.00 C ATOM 321 C ARG A 32 -16.760 -9.451 0.285 1.00 0.00 C ATOM 322 O ARG A 32 -17.838 -9.956 0.524 1.00 0.00 O ATOM 323 CB ARG A 32 -14.900 -10.151 1.817 1.00 0.00 C ATOM 324 CG ARG A 32 -14.023 -11.365 2.114 1.00 0.00 C ATOM 325 CD ARG A 32 -13.016 -11.010 3.211 1.00 0.00 C ATOM 326 NE ARG A 32 -12.742 -12.296 3.913 1.00 0.00 N ATOM 327 CZ ARG A 32 -13.379 -12.591 5.015 1.00 0.00 C ATOM 328 NH1 ARG A 32 -13.287 -11.804 6.053 1.00 0.00 N ATOM 329 NH2 ARG A 32 -14.107 -13.671 5.078 1.00 0.00 N ATOM 0 H ARG A 32 -13.734 -9.064 0.030 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.684 -11.281 0.114 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -14.318 -9.236 1.924 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -15.716 -10.096 2.537 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -14.641 -12.205 2.431 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.498 -11.678 1.211 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.104 -10.589 2.788 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.424 -10.266 3.895 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.056 -12.947 3.532 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.718 -10.959 6.003 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.784 -12.034 6.913 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.179 -14.285 4.267 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.604 -13.901 5.938 1.00 0.00 H new ATOM 343 N HIS A 33 -16.657 -8.197 -0.066 1.00 0.00 N ATOM 344 CA HIS A 33 -17.877 -7.350 -0.184 1.00 0.00 C ATOM 345 C HIS A 33 -17.804 -6.488 -1.448 1.00 0.00 C ATOM 346 O HIS A 33 -17.853 -7.051 -2.528 1.00 0.00 O ATOM 347 CB HIS A 33 -17.865 -6.476 1.072 1.00 0.00 C ATOM 348 CG HIS A 33 -17.537 -7.329 2.266 1.00 0.00 C ATOM 349 ND1 HIS A 33 -18.495 -8.095 2.909 1.00 0.00 N ATOM 350 CD2 HIS A 33 -16.358 -7.566 2.932 1.00 0.00 C ATOM 351 CE1 HIS A 33 -17.885 -8.753 3.911 1.00 0.00 C ATOM 352 NE2 HIS A 33 -16.581 -8.467 3.971 1.00 0.00 N ATOM 353 OXT HIS A 33 -17.700 -5.279 -1.312 1.00 0.00 O ATOM 0 H HIS A 33 -15.779 -7.723 -0.276 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.790 -7.940 -0.262 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -17.130 -5.678 0.967 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.836 -5.999 1.207 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -15.405 -7.122 2.687 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -18.388 -9.430 4.585 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -15.897 -8.830 4.634 1.00 0.00 H new