USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 116 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 18 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 19 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 10 CYS SG : rot 157:sc= 1.63 USER MOD Set 2.2: A 13 CYS SG : rot -41:sc= 1.97 USER MOD Set 2.3: A 15 SER OG : rot 81:sc= 1.38 USER MOD Set 2.4: A 26 HIS : no HE2:sc= 0.451 K(o=3.9,f=1.7) USER MOD Set 2.5: A 30 HIS : no HE2:sc= -1.54 K(o=3.9,f=2.3) USER MOD Single : A 28 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.066) USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 9 -4.485 2.343 1.401 1.00 0.00 N ATOM 107 CA VAL A 9 -3.454 2.836 0.521 1.00 0.00 C ATOM 108 C VAL A 9 -2.091 2.532 1.129 1.00 0.00 C ATOM 109 O VAL A 9 -1.921 2.592 2.351 1.00 0.00 O ATOM 110 CB VAL A 9 -3.609 4.353 0.281 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.198 5.163 1.497 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.844 4.792 -0.952 1.00 0.00 C ATOM 0 HA VAL A 9 -3.544 2.337 -0.444 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.668 4.546 0.108 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.322 6.225 1.286 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.823 4.886 2.346 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.153 4.960 1.733 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.971 5.865 -1.096 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.785 4.566 -0.823 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.224 4.261 -1.825 1.00 0.00 H new ATOM 122 N CYS A 10 -1.157 2.119 0.294 1.00 0.00 N ATOM 123 CA CYS A 10 0.155 1.723 0.756 1.00 0.00 C ATOM 124 C CYS A 10 0.831 2.857 1.510 1.00 0.00 C ATOM 125 O CYS A 10 0.757 4.021 1.113 1.00 0.00 O ATOM 126 CB CYS A 10 1.006 1.294 -0.424 1.00 0.00 C ATOM 127 SG CYS A 10 2.698 0.795 0.009 1.00 0.00 S ATOM 0 H CYS A 10 -1.286 2.050 -0.715 1.00 0.00 H new ATOM 0 HA CYS A 10 0.043 0.883 1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.513 0.462 -0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.055 2.116 -1.138 1.00 0.00 H new ATOM 0 HG CYS A 10 3.168 0.009 -0.914 1.00 0.00 H new ATOM 131 N ARG A 11 1.446 2.506 2.623 1.00 0.00 N ATOM 132 CA ARG A 11 2.099 3.477 3.475 1.00 0.00 C ATOM 133 C ARG A 11 3.368 4.012 2.814 1.00 0.00 C ATOM 134 O ARG A 11 3.723 5.175 2.992 1.00 0.00 O ATOM 135 CB ARG A 11 2.411 2.863 4.846 1.00 0.00 C ATOM 136 CG ARG A 11 3.432 1.734 4.815 1.00 0.00 C ATOM 137 CD ARG A 11 3.595 1.087 6.179 1.00 0.00 C ATOM 138 NE ARG A 11 4.714 0.143 6.212 1.00 0.00 N ATOM 139 CZ ARG A 11 5.015 -0.624 7.259 1.00 0.00 C ATOM 140 NH1 ARG A 11 4.197 -0.682 8.304 1.00 0.00 N ATOM 141 NH2 ARG A 11 6.126 -1.351 7.246 1.00 0.00 N ATOM 0 H ARG A 11 1.506 1.545 2.959 1.00 0.00 H new ATOM 0 HA ARG A 11 1.420 4.317 3.624 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.777 3.649 5.507 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.485 2.487 5.281 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.121 0.982 4.090 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.394 2.122 4.479 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.752 1.861 6.930 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.675 0.567 6.445 1.00 0.00 H new ATOM 0 HE ARG A 11 5.300 0.068 5.381 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.334 -0.138 8.307 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.432 -1.271 9.103 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.746 -1.321 6.436 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.360 -1.939 8.046 1.00 0.00 H new ATOM 152 N ILE A 12 4.089 3.142 2.113 1.00 0.00 N ATOM 153 CA ILE A 12 5.360 3.533 1.516 1.00 0.00 C ATOM 154 C ILE A 12 5.156 4.293 0.211 1.00 0.00 C ATOM 155 O ILE A 12 5.620 5.428 0.070 1.00 0.00 O ATOM 156 CB ILE A 12 6.277 2.318 1.267 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.483 1.523 2.561 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.621 2.768 0.703 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.088 2.331 3.690 1.00 0.00 C ATOM 0 H ILE A 12 3.818 2.173 1.946 1.00 0.00 H new ATOM 0 HA ILE A 12 5.846 4.192 2.235 1.00 0.00 H new ATOM 0 HB ILE A 12 5.793 1.670 0.536 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.522 1.124 2.887 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.128 0.670 2.352 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.254 1.897 0.534 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.463 3.291 -0.240 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.107 3.438 1.412 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.202 1.698 4.570 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.064 2.708 3.385 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.434 3.170 3.929 1.00 0.00 H new ATOM 170 N CYS A 13 4.374 3.726 -0.705 1.00 0.00 N ATOM 171 CA CYS A 13 4.038 4.443 -1.919 1.00 0.00 C ATOM 172 C CYS A 13 2.647 5.063 -1.786 1.00 0.00 C ATOM 173 O CYS A 13 2.374 5.762 -0.807 1.00 0.00 O ATOM 174 CB CYS A 13 4.194 3.564 -3.190 1.00 0.00 C ATOM 175 SG CYS A 13 3.060 2.139 -3.373 1.00 0.00 S ATOM 0 H CYS A 13 3.972 2.792 -0.628 1.00 0.00 H new ATOM 0 HA CYS A 13 4.754 5.255 -2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.070 4.207 -4.061 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.216 3.186 -3.215 1.00 0.00 H new ATOM 0 HG CYS A 13 2.917 1.548 -2.224 1.00 0.00 H new ATOM 179 N LEU A 14 1.765 4.750 -2.722 1.00 0.00 N ATOM 180 CA LEU A 14 0.377 5.208 -2.685 1.00 0.00 C ATOM 181 C LEU A 14 -0.502 4.302 -3.530 1.00 0.00 C ATOM 182 O LEU A 14 -1.495 4.741 -4.115 1.00 0.00 O ATOM 183 CB LEU A 14 0.233 6.652 -3.196 1.00 0.00 C ATOM 184 CG LEU A 14 0.738 7.749 -2.260 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.602 9.113 -2.919 1.00 0.00 C ATOM 186 CD2 LEU A 14 -0.037 7.716 -0.950 1.00 0.00 C ATOM 0 H LEU A 14 1.987 4.171 -3.532 1.00 0.00 H new ATOM 0 HA LEU A 14 0.061 5.175 -1.642 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.767 6.736 -4.143 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.820 6.838 -3.406 1.00 0.00 H new ATOM 0 HG LEU A 14 1.793 7.571 -2.050 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.966 9.883 -2.239 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.188 9.133 -3.838 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.446 9.301 -3.153 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.331 8.502 -0.290 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.096 7.876 -1.150 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.099 6.746 -0.471 1.00 0.00 H new ATOM 197 N SER A 15 -0.194 3.019 -3.511 1.00 0.00 N ATOM 198 CA SER A 15 -1.023 2.042 -4.185 1.00 0.00 C ATOM 199 C SER A 15 -2.203 1.654 -3.294 1.00 0.00 C ATOM 200 O SER A 15 -2.007 1.172 -2.179 1.00 0.00 O ATOM 201 CB SER A 15 -0.191 0.809 -4.527 1.00 0.00 C ATOM 202 OG SER A 15 0.940 1.159 -5.311 1.00 0.00 O ATOM 0 H SER A 15 0.622 2.631 -3.037 1.00 0.00 H new ATOM 0 HA SER A 15 -1.410 2.475 -5.107 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.136 0.320 -3.609 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.805 0.090 -5.069 1.00 0.00 H new ATOM 0 HG SER A 15 1.650 1.500 -4.727 1.00 0.00 H new ATOM 207 N ALA A 16 -3.416 1.839 -3.791 1.00 0.00 N ATOM 208 CA ALA A 16 -4.607 1.467 -3.039 1.00 0.00 C ATOM 209 C ALA A 16 -4.945 -0.007 -3.245 1.00 0.00 C ATOM 210 O ALA A 16 -4.926 -0.506 -4.371 1.00 0.00 O ATOM 211 CB ALA A 16 -5.793 2.346 -3.414 1.00 0.00 C ATOM 0 H ALA A 16 -3.603 2.243 -4.709 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.392 1.624 -1.982 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.667 2.044 -2.836 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.557 3.388 -3.197 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.006 2.236 -4.477 1.00 0.00 H new ATOM 217 N PHE A 17 -5.326 -0.678 -2.168 1.00 0.00 N ATOM 218 CA PHE A 17 -5.755 -2.070 -2.233 1.00 0.00 C ATOM 219 C PHE A 17 -6.997 -2.262 -1.384 1.00 0.00 C ATOM 220 O PHE A 17 -7.216 -1.539 -0.417 1.00 0.00 O ATOM 221 CB PHE A 17 -4.678 -3.058 -1.751 1.00 0.00 C ATOM 222 CG PHE A 17 -3.368 -2.989 -2.486 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.488 -1.941 -2.277 1.00 0.00 C ATOM 224 CD2 PHE A 17 -3.022 -3.972 -3.398 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.291 -1.879 -2.959 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.826 -3.912 -4.084 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.959 -2.865 -3.864 1.00 0.00 C ATOM 0 H PHE A 17 -5.347 -0.278 -1.230 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.955 -2.283 -3.283 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.492 -2.879 -0.692 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.072 -4.071 -1.838 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.742 -1.163 -1.572 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.697 -4.796 -3.575 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.613 -1.057 -2.784 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.570 -4.686 -4.793 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.022 -2.816 -4.399 1.00 0.00 H new ATOM 236 N THR A 18 -7.816 -3.223 -1.762 1.00 0.00 N ATOM 237 CA THR A 18 -9.043 -3.508 -1.041 1.00 0.00 C ATOM 238 C THR A 18 -8.780 -3.981 0.382 1.00 0.00 C ATOM 239 O THR A 18 -9.590 -3.757 1.282 1.00 0.00 O ATOM 240 CB THR A 18 -9.862 -4.590 -1.754 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.037 -5.737 -2.007 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.445 -4.080 -3.060 1.00 0.00 C ATOM 0 H THR A 18 -7.653 -3.824 -2.570 1.00 0.00 H new ATOM 0 HA THR A 18 -9.597 -2.570 -1.010 1.00 0.00 H new ATOM 0 HB THR A 18 -10.690 -4.867 -1.102 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.565 -6.426 -2.461 1.00 0.00 H new ATOM 0 HG21 THR A 18 -11.019 -4.874 -3.537 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.098 -3.231 -2.860 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.637 -3.768 -3.722 1.00 0.00 H new ATOM 250 N THR A 19 -7.774 -4.825 0.519 1.00 0.00 N ATOM 251 CA THR A 19 -7.559 -5.552 1.752 1.00 0.00 C ATOM 252 C THR A 19 -6.097 -5.541 2.155 1.00 0.00 C ATOM 253 O THR A 19 -5.202 -5.503 1.301 1.00 0.00 O ATOM 254 CB THR A 19 -8.003 -7.020 1.609 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.245 -7.648 0.568 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.487 -7.123 1.294 1.00 0.00 C ATOM 0 H THR A 19 -7.092 -5.023 -0.213 1.00 0.00 H new ATOM 0 HA THR A 19 -8.153 -5.052 2.517 1.00 0.00 H new ATOM 0 HB THR A 19 -7.824 -7.525 2.558 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.526 -8.583 0.477 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.767 -8.172 1.200 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.062 -6.665 2.098 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.697 -6.606 0.358 1.00 0.00 H new ATOM 346 N HIS A 26 2.196 -7.035 -1.491 1.00 0.00 N ATOM 347 CA HIS A 26 2.772 -5.848 -2.103 1.00 0.00 C ATOM 348 C HIS A 26 3.945 -5.298 -1.286 1.00 0.00 C ATOM 349 O HIS A 26 4.913 -4.808 -1.847 1.00 0.00 O ATOM 350 CB HIS A 26 1.696 -4.762 -2.232 1.00 0.00 C ATOM 351 CG HIS A 26 2.237 -3.420 -2.622 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.686 -3.082 -3.883 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.497 -2.350 -1.836 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.195 -1.841 -3.811 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.097 -1.361 -2.586 1.00 0.00 N ATOM 0 HA HIS A 26 3.147 -6.131 -3.087 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.962 -5.077 -2.973 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.170 -4.670 -1.282 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.640 -3.668 -4.717 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.269 -2.281 -0.782 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.627 -1.307 -4.645 1.00 0.00 H new ATOM 362 N LEU A 27 3.739 -5.191 0.020 1.00 0.00 N ATOM 363 CA LEU A 27 4.653 -4.459 0.901 1.00 0.00 C ATOM 364 C LEU A 27 6.120 -4.849 0.700 1.00 0.00 C ATOM 365 O LEU A 27 7.012 -4.002 0.791 1.00 0.00 O ATOM 366 CB LEU A 27 4.249 -4.681 2.359 1.00 0.00 C ATOM 367 CG LEU A 27 5.040 -3.868 3.388 1.00 0.00 C ATOM 368 CD1 LEU A 27 4.866 -2.376 3.130 1.00 0.00 C ATOM 369 CD2 LEU A 27 4.595 -4.221 4.803 1.00 0.00 C ATOM 0 H LEU A 27 2.940 -5.605 0.501 1.00 0.00 H new ATOM 0 HA LEU A 27 4.571 -3.404 0.642 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.191 -4.441 2.466 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.361 -5.740 2.593 1.00 0.00 H new ATOM 0 HG LEU A 27 6.097 -4.116 3.289 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.434 -1.810 3.869 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.229 -2.135 2.131 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.811 -2.114 3.205 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.167 -3.634 5.521 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.534 -3.999 4.917 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.765 -5.282 4.984 1.00 0.00 H new ATOM 380 N LYS A 28 6.367 -6.134 0.496 1.00 0.00 N ATOM 381 CA LYS A 28 7.729 -6.646 0.368 1.00 0.00 C ATOM 382 C LYS A 28 8.500 -6.026 -0.803 1.00 0.00 C ATOM 383 O LYS A 28 9.724 -5.994 -0.768 1.00 0.00 O ATOM 384 CB LYS A 28 7.743 -8.176 0.289 1.00 0.00 C ATOM 385 CG LYS A 28 6.989 -8.765 -0.889 1.00 0.00 C ATOM 386 CD LYS A 28 6.942 -10.284 -0.790 1.00 0.00 C ATOM 387 CE LYS A 28 6.183 -10.906 -1.948 1.00 0.00 C ATOM 388 NZ LYS A 28 6.872 -10.695 -3.248 1.00 0.00 N ATOM 0 H LYS A 28 5.641 -6.846 0.415 1.00 0.00 H new ATOM 0 HA LYS A 28 8.253 -6.342 1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.779 -8.513 0.243 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.318 -8.576 1.210 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.975 -8.365 -0.915 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.472 -8.471 -1.821 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.958 -10.678 -0.769 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.470 -10.572 0.149 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.065 -11.975 -1.771 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.182 -10.478 -1.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.405 -11.261 -3.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.828 -9.688 -3.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.867 -10.988 -3.165 1.00 0.00 H new ATOM 398 N VAL A 29 7.808 -5.500 -1.820 1.00 0.00 N ATOM 399 CA VAL A 29 8.502 -4.850 -2.941 1.00 0.00 C ATOM 400 C VAL A 29 9.381 -3.706 -2.448 1.00 0.00 C ATOM 401 O VAL A 29 10.468 -3.471 -2.965 1.00 0.00 O ATOM 402 CB VAL A 29 7.555 -4.301 -4.034 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.732 -5.414 -4.643 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.657 -3.188 -3.509 1.00 0.00 C ATOM 0 H VAL A 29 6.791 -5.509 -1.892 1.00 0.00 H new ATOM 0 HA VAL A 29 9.105 -5.638 -3.392 1.00 0.00 H new ATOM 0 HB VAL A 29 8.182 -3.868 -4.814 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.074 -5.003 -5.409 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.395 -6.153 -5.093 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.133 -5.890 -3.867 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.010 -2.834 -4.311 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.046 -3.569 -2.691 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.272 -2.364 -3.148 1.00 0.00 H new ATOM 414 N HIS A 30 8.911 -3.004 -1.435 1.00 0.00 N ATOM 415 CA HIS A 30 9.661 -1.899 -0.883 1.00 0.00 C ATOM 416 C HIS A 30 10.801 -2.428 -0.046 1.00 0.00 C ATOM 417 O HIS A 30 11.946 -1.995 -0.178 1.00 0.00 O ATOM 418 CB HIS A 30 8.751 -1.014 -0.037 1.00 0.00 C ATOM 419 CG HIS A 30 7.633 -0.375 -0.815 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.816 0.498 -1.868 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.289 -0.502 -0.674 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.601 0.864 -2.316 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.647 0.289 -1.618 1.00 0.00 N ATOM 0 H HIS A 30 8.015 -3.181 -0.980 1.00 0.00 H new ATOM 0 HA HIS A 30 10.065 -1.299 -1.698 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.325 -1.612 0.769 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.351 -0.232 0.429 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.713 0.810 -2.240 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.795 -1.122 0.059 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.432 1.541 -3.140 1.00 0.00 H new