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 10 CYS SG : rot 154:sc= 2.15 USER MOD Set 1.2: A 13 CYS SG : rot -41:sc= 1.94 USER MOD Set 1.3: A 15 SER OG : rot 74:sc= 1.37 USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.383 K(o=4.2,f=2.3) USER MOD Set 1.5: A 30 HIS : no HE2:sc= -1.68 K(o=4.2,f=2.6) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 143:sc= -2.24! (180deg=-4.69!) USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 9 -4.542 2.337 1.274 1.00 0.00 N ATOM 107 CA VAL A 9 -3.498 2.827 0.401 1.00 0.00 C ATOM 108 C VAL A 9 -2.148 2.535 1.039 1.00 0.00 C ATOM 109 O VAL A 9 -2.007 2.594 2.265 1.00 0.00 O ATOM 110 CB VAL A 9 -3.635 4.342 0.118 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.335 5.161 1.358 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.736 4.763 -1.032 1.00 0.00 C ATOM 0 HA VAL A 9 -3.586 2.315 -0.557 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.669 4.533 -0.169 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.439 6.221 1.128 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.033 4.891 2.150 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.316 4.960 1.689 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.851 5.832 -1.211 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.698 4.547 -0.780 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.014 4.213 -1.931 1.00 0.00 H new ATOM 122 N CYS A 10 -1.193 2.135 0.223 1.00 0.00 N ATOM 123 CA CYS A 10 0.107 1.752 0.716 1.00 0.00 C ATOM 124 C CYS A 10 0.750 2.894 1.481 1.00 0.00 C ATOM 125 O CYS A 10 0.768 4.041 1.031 1.00 0.00 O ATOM 126 CB CYS A 10 0.995 1.327 -0.439 1.00 0.00 C ATOM 127 SG CYS A 10 2.693 0.880 0.030 1.00 0.00 S ATOM 0 H CYS A 10 -1.298 2.068 -0.789 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.015 0.911 1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.535 0.475 -0.938 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.035 2.138 -1.166 1.00 0.00 H new ATOM 0 HG CYS A 10 3.180 0.049 -0.843 1.00 0.00 H new ATOM 131 N ARG A 11 1.273 2.553 2.636 1.00 0.00 N ATOM 132 CA ARG A 11 1.936 3.499 3.502 1.00 0.00 C ATOM 133 C ARG A 11 3.242 3.989 2.884 1.00 0.00 C ATOM 134 O ARG A 11 3.642 5.136 3.089 1.00 0.00 O ATOM 135 CB ARG A 11 2.178 2.849 4.865 1.00 0.00 C ATOM 136 CG ARG A 11 2.951 1.540 4.795 1.00 0.00 C ATOM 137 CD ARG A 11 3.019 0.858 6.154 1.00 0.00 C ATOM 138 NE ARG A 11 1.688 0.524 6.675 1.00 0.00 N ATOM 139 CZ ARG A 11 0.847 -0.347 6.112 1.00 0.00 C ATOM 140 NH1 ARG A 11 1.229 -1.083 5.075 1.00 0.00 N ATOM 141 NH2 ARG A 11 -0.367 -0.509 6.620 1.00 0.00 N ATOM 0 H ARG A 11 1.250 1.602 3.004 1.00 0.00 H new ATOM 0 HA ARG A 11 1.297 4.373 3.633 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.724 3.548 5.498 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.217 2.667 5.346 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.475 0.873 4.076 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.961 1.732 4.432 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.614 -0.052 6.073 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.530 1.511 6.861 1.00 0.00 H new ATOM 0 HE ARG A 11 1.383 0.991 7.529 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.173 -0.986 4.701 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.579 -1.745 4.652 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.654 0.030 7.437 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.014 -1.173 6.194 1.00 0.00 H new ATOM 152 N ILE A 12 3.939 3.101 2.183 1.00 0.00 N ATOM 153 CA ILE A 12 5.231 3.447 1.612 1.00 0.00 C ATOM 154 C ILE A 12 5.069 4.219 0.305 1.00 0.00 C ATOM 155 O ILE A 12 5.566 5.339 0.179 1.00 0.00 O ATOM 156 CB ILE A 12 6.108 2.201 1.366 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.233 1.367 2.645 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.487 2.621 0.872 1.00 0.00 C ATOM 159 CD1 ILE A 12 6.839 2.118 3.812 1.00 0.00 C ATOM 0 H ILE A 12 3.633 2.146 1.999 1.00 0.00 H new ATOM 0 HA ILE A 12 5.732 4.081 2.344 1.00 0.00 H new ATOM 0 HB ILE A 12 5.631 1.587 0.602 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.244 1.008 2.931 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.843 0.488 2.436 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.098 1.735 0.701 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.386 3.177 -0.060 1.00 0.00 H new ATOM 0 HG23 ILE A 12 7.965 3.253 1.621 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.894 1.460 4.679 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.842 2.454 3.547 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.218 2.982 4.051 1.00 0.00 H new ATOM 170 N CYS A 13 4.291 3.677 -0.631 1.00 0.00 N ATOM 171 CA CYS A 13 4.004 4.407 -1.854 1.00 0.00 C ATOM 172 C CYS A 13 2.605 5.021 -1.778 1.00 0.00 C ATOM 173 O CYS A 13 2.300 5.746 -0.832 1.00 0.00 O ATOM 174 CB CYS A 13 4.223 3.542 -3.124 1.00 0.00 C ATOM 175 SG CYS A 13 3.125 2.100 -3.370 1.00 0.00 S ATOM 0 H CYS A 13 3.859 2.755 -0.565 1.00 0.00 H new ATOM 0 HA CYS A 13 4.719 5.225 -1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.123 4.192 -3.994 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.252 3.182 -3.111 1.00 0.00 H new ATOM 0 HG CYS A 13 2.943 1.494 -2.234 1.00 0.00 H new ATOM 179 N LEU A 14 1.759 4.694 -2.742 1.00 0.00 N ATOM 180 CA LEU A 14 0.377 5.169 -2.772 1.00 0.00 C ATOM 181 C LEU A 14 -0.488 4.244 -3.612 1.00 0.00 C ATOM 182 O LEU A 14 -1.475 4.674 -4.216 1.00 0.00 O ATOM 183 CB LEU A 14 0.280 6.594 -3.342 1.00 0.00 C ATOM 184 CG LEU A 14 0.763 7.721 -2.426 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.690 9.059 -3.147 1.00 0.00 C ATOM 186 CD2 LEU A 14 -0.075 7.762 -1.154 1.00 0.00 C ATOM 0 H LEU A 14 2.007 4.092 -3.527 1.00 0.00 H new ATOM 0 HA LEU A 14 0.020 5.177 -1.742 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.856 6.633 -4.267 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.760 6.788 -3.605 1.00 0.00 H new ATOM 0 HG LEU A 14 1.801 7.528 -2.156 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.037 9.850 -2.482 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.321 9.029 -4.035 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.341 9.258 -3.441 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.279 8.568 -0.511 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.120 7.936 -1.412 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.016 6.812 -0.628 1.00 0.00 H new ATOM 197 N SER A 15 -0.197 2.957 -3.539 1.00 0.00 N ATOM 198 CA SER A 15 -1.040 1.965 -4.176 1.00 0.00 C ATOM 199 C SER A 15 -2.178 1.582 -3.229 1.00 0.00 C ATOM 200 O SER A 15 -1.931 1.081 -2.138 1.00 0.00 O ATOM 201 CB SER A 15 -0.202 0.735 -4.528 1.00 0.00 C ATOM 202 OG SER A 15 0.929 1.089 -5.312 1.00 0.00 O ATOM 0 H SER A 15 0.612 2.577 -3.048 1.00 0.00 H new ATOM 0 HA SER A 15 -1.466 2.374 -5.092 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.127 0.242 -3.613 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.816 0.018 -5.074 1.00 0.00 H new ATOM 0 HG SER A 15 1.594 1.533 -4.745 1.00 0.00 H new ATOM 207 N ALA A 16 -3.418 1.805 -3.636 1.00 0.00 N ATOM 208 CA ALA A 16 -4.560 1.447 -2.797 1.00 0.00 C ATOM 209 C ALA A 16 -5.059 0.043 -3.133 1.00 0.00 C ATOM 210 O ALA A 16 -5.215 -0.301 -4.307 1.00 0.00 O ATOM 211 CB ALA A 16 -5.683 2.467 -2.934 1.00 0.00 C ATOM 0 H ALA A 16 -3.662 2.227 -4.532 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.228 1.452 -1.759 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.519 2.175 -2.299 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.322 3.449 -2.629 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.013 2.508 -3.972 1.00 0.00 H new ATOM 217 N PHE A 17 -5.325 -0.757 -2.108 1.00 0.00 N ATOM 218 CA PHE A 17 -5.825 -2.114 -2.307 1.00 0.00 C ATOM 219 C PHE A 17 -7.075 -2.328 -1.476 1.00 0.00 C ATOM 220 O PHE A 17 -7.232 -1.717 -0.434 1.00 0.00 O ATOM 221 CB PHE A 17 -4.789 -3.181 -1.918 1.00 0.00 C ATOM 222 CG PHE A 17 -3.460 -3.074 -2.617 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.598 -2.022 -2.350 1.00 0.00 C ATOM 224 CD2 PHE A 17 -3.073 -4.032 -3.541 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.379 -1.930 -2.992 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.854 -3.941 -4.185 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.006 -2.888 -3.909 1.00 0.00 C ATOM 0 H PHE A 17 -5.203 -0.491 -1.131 1.00 0.00 H new ATOM 0 HA PHE A 17 -6.043 -2.221 -3.370 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.621 -3.125 -0.843 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.211 -4.165 -2.124 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.883 -1.267 -1.633 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.732 -4.859 -3.760 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.717 -1.105 -2.775 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.565 -4.693 -4.904 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.052 -2.815 -4.411 1.00 0.00 H new ATOM 236 N THR A 18 -7.960 -3.189 -1.943 1.00 0.00 N ATOM 237 CA THR A 18 -9.188 -3.475 -1.223 1.00 0.00 C ATOM 238 C THR A 18 -8.918 -4.167 0.114 1.00 0.00 C ATOM 239 O THR A 18 -9.535 -3.846 1.124 1.00 0.00 O ATOM 240 CB THR A 18 -10.136 -4.343 -2.066 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.437 -5.492 -2.564 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.708 -3.548 -3.226 1.00 0.00 C ATOM 0 H THR A 18 -7.852 -3.703 -2.818 1.00 0.00 H new ATOM 0 HA THR A 18 -9.663 -2.514 -1.024 1.00 0.00 H new ATOM 0 HB THR A 18 -10.959 -4.668 -1.429 1.00 0.00 H new ATOM 0 HG1 THR A 18 -10.048 -6.041 -3.099 1.00 0.00 H new ATOM 0 HG21 THR A 18 -11.376 -4.183 -3.808 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.264 -2.693 -2.842 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.896 -3.197 -3.862 1.00 0.00 H new ATOM 250 N THR A 19 -8.055 -5.162 0.109 1.00 0.00 N ATOM 251 CA THR A 19 -7.795 -5.925 1.314 1.00 0.00 C ATOM 252 C THR A 19 -6.380 -5.700 1.815 1.00 0.00 C ATOM 253 O THR A 19 -5.439 -5.588 1.021 1.00 0.00 O ATOM 254 CB THR A 19 -8.025 -7.433 1.098 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.152 -7.921 0.075 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.471 -7.715 0.717 1.00 0.00 C ATOM 0 H THR A 19 -7.525 -5.460 -0.710 1.00 0.00 H new ATOM 0 HA THR A 19 -8.501 -5.569 2.064 1.00 0.00 H new ATOM 0 HB THR A 19 -7.808 -7.947 2.035 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.304 -8.880 -0.054 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.606 -8.787 0.570 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.131 -7.372 1.514 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.713 -7.189 -0.206 1.00 0.00 H new ATOM 346 N HIS A 26 2.055 -7.011 -1.335 1.00 0.00 N ATOM 347 CA HIS A 26 2.644 -5.873 -2.034 1.00 0.00 C ATOM 348 C HIS A 26 3.907 -5.373 -1.326 1.00 0.00 C ATOM 349 O HIS A 26 4.840 -4.897 -1.969 1.00 0.00 O ATOM 350 CB HIS A 26 1.611 -4.741 -2.096 1.00 0.00 C ATOM 351 CG HIS A 26 2.173 -3.414 -2.512 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.571 -3.082 -3.791 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.482 -2.350 -1.738 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.101 -1.846 -3.741 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.065 -1.367 -2.513 1.00 0.00 N ATOM 0 HA HIS A 26 2.926 -6.191 -3.038 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.822 -5.023 -2.793 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.147 -4.634 -1.116 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.480 -3.666 -4.622 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.301 -2.279 -0.676 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.502 -1.317 -4.593 1.00 0.00 H new ATOM 362 N LEU A 27 3.833 -5.311 -0.002 1.00 0.00 N ATOM 363 CA LEU A 27 4.853 -4.664 0.825 1.00 0.00 C ATOM 364 C LEU A 27 6.280 -5.112 0.486 1.00 0.00 C ATOM 365 O LEU A 27 7.218 -4.321 0.603 1.00 0.00 O ATOM 366 CB LEU A 27 4.566 -4.922 2.305 1.00 0.00 C ATOM 367 CG LEU A 27 5.484 -4.186 3.282 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.334 -2.682 3.114 1.00 0.00 C ATOM 369 CD2 LEU A 27 5.178 -4.601 4.712 1.00 0.00 C ATOM 0 H LEU A 27 3.062 -5.709 0.534 1.00 0.00 H new ATOM 0 HA LEU A 27 4.799 -3.597 0.610 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.535 -4.637 2.514 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.645 -5.993 2.493 1.00 0.00 H new ATOM 0 HG LEU A 27 6.517 -4.455 3.062 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.993 -2.170 3.815 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.600 -2.401 2.095 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.301 -2.395 3.311 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.840 -4.068 5.395 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.142 -4.358 4.948 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.333 -5.675 4.820 1.00 0.00 H new ATOM 380 N LYS A 28 6.450 -6.389 0.136 1.00 0.00 N ATOM 381 CA LYS A 28 7.778 -6.951 -0.133 1.00 0.00 C ATOM 382 C LYS A 28 8.566 -6.126 -1.151 1.00 0.00 C ATOM 383 O LYS A 28 9.789 -6.067 -1.075 1.00 0.00 O ATOM 384 CB LYS A 28 7.682 -8.410 -0.598 1.00 0.00 C ATOM 385 CG LYS A 28 6.893 -8.610 -1.882 1.00 0.00 C ATOM 386 CD LYS A 28 6.818 -10.076 -2.309 1.00 0.00 C ATOM 387 CE LYS A 28 8.149 -10.640 -2.804 1.00 0.00 C ATOM 388 NZ LYS A 28 9.194 -10.731 -1.748 1.00 0.00 N ATOM 0 H LYS A 28 5.684 -7.055 0.032 1.00 0.00 H new ATOM 0 HA LYS A 28 8.322 -6.917 0.811 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.690 -8.800 -0.741 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.221 -9.001 0.193 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.883 -8.224 -1.746 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.353 -8.027 -2.680 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.471 -10.674 -1.466 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.074 -10.178 -3.099 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.980 -11.633 -3.221 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.519 -10.013 -3.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.759 -11.592 -1.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.814 -9.898 -1.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.740 -10.767 -0.813 1.00 0.00 H new ATOM 398 N VAL A 29 7.880 -5.517 -2.110 1.00 0.00 N ATOM 399 CA VAL A 29 8.556 -4.735 -3.138 1.00 0.00 C ATOM 400 C VAL A 29 9.430 -3.640 -2.517 1.00 0.00 C ATOM 401 O VAL A 29 10.519 -3.355 -3.007 1.00 0.00 O ATOM 402 CB VAL A 29 7.566 -4.106 -4.148 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.731 -5.181 -4.824 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.670 -3.068 -3.488 1.00 0.00 C ATOM 0 H VAL A 29 6.864 -5.548 -2.198 1.00 0.00 H new ATOM 0 HA VAL A 29 9.192 -5.432 -3.684 1.00 0.00 H new ATOM 0 HB VAL A 29 8.157 -3.595 -4.908 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.042 -4.717 -5.530 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.387 -5.870 -5.357 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.164 -5.729 -4.071 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.990 -2.650 -4.230 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.094 -3.539 -2.692 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.284 -2.271 -3.069 1.00 0.00 H new ATOM 414 N HIS A 30 8.947 -3.027 -1.436 1.00 0.00 N ATOM 415 CA HIS A 30 9.688 -1.962 -0.762 1.00 0.00 C ATOM 416 C HIS A 30 10.746 -2.520 0.196 1.00 0.00 C ATOM 417 O HIS A 30 11.126 -1.850 1.161 1.00 0.00 O ATOM 418 CB HIS A 30 8.731 -1.074 0.034 1.00 0.00 C ATOM 419 CG HIS A 30 7.640 -0.435 -0.773 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.843 0.449 -1.811 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.298 -0.546 -0.637 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.634 0.847 -2.253 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.668 0.267 -1.566 1.00 0.00 N ATOM 0 H HIS A 30 8.048 -3.250 -1.009 1.00 0.00 H new ATOM 0 HA HIS A 30 10.189 -1.382 -1.537 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.276 -1.672 0.823 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.309 -0.289 0.522 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.746 0.748 -2.178 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.795 -1.172 0.085 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.477 1.546 -3.061 1.00 0.00 H new