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= 2.21 USER MOD Set 1.2: A 13 CYS SG : rot -38:sc= 2.08 USER MOD Set 1.3: A 15 SER OG : rot 68:sc= 1.38 USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.277 K(o=4.2,f=1.7) USER MOD Set 1.5: A 30 HIS : no HE2:sc= -1.75 K(o=4.2,f=2.4) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0487 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -172:sc=-0.00261 (180deg=-0.0977) USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 9 -4.501 2.252 1.456 1.00 0.00 N ATOM 107 CA VAL A 9 -3.443 2.743 0.590 1.00 0.00 C ATOM 108 C VAL A 9 -2.080 2.458 1.216 1.00 0.00 C ATOM 109 O VAL A 9 -1.910 2.547 2.437 1.00 0.00 O ATOM 110 CB VAL A 9 -3.579 4.258 0.302 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.247 5.089 1.529 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.708 4.667 -0.874 1.00 0.00 C ATOM 0 HA VAL A 9 -3.532 2.217 -0.360 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.620 4.450 0.042 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.353 6.147 1.291 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.928 4.829 2.339 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.221 4.887 1.838 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.821 5.736 -1.056 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.665 4.446 -0.648 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.012 4.113 -1.762 1.00 0.00 H new ATOM 122 N CYS A 10 -1.131 2.078 0.378 1.00 0.00 N ATOM 123 CA CYS A 10 0.203 1.744 0.827 1.00 0.00 C ATOM 124 C CYS A 10 0.857 2.916 1.545 1.00 0.00 C ATOM 125 O CYS A 10 0.822 4.054 1.075 1.00 0.00 O ATOM 126 CB CYS A 10 1.049 1.328 -0.365 1.00 0.00 C ATOM 127 SG CYS A 10 2.789 0.975 0.017 1.00 0.00 S ATOM 0 H CYS A 10 -1.266 1.993 -0.629 1.00 0.00 H new ATOM 0 HA CYS A 10 0.130 0.918 1.535 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.604 0.441 -0.816 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.010 2.119 -1.113 1.00 0.00 H new ATOM 0 HG CYS A 10 3.268 0.148 -0.865 1.00 0.00 H new ATOM 131 N ARG A 11 1.483 2.605 2.665 1.00 0.00 N ATOM 132 CA ARG A 11 2.202 3.585 3.459 1.00 0.00 C ATOM 133 C ARG A 11 3.449 4.083 2.728 1.00 0.00 C ATOM 134 O ARG A 11 3.850 5.234 2.890 1.00 0.00 O ATOM 135 CB ARG A 11 2.596 2.982 4.810 1.00 0.00 C ATOM 136 CG ARG A 11 3.472 1.742 4.689 1.00 0.00 C ATOM 137 CD ARG A 11 3.880 1.198 6.042 1.00 0.00 C ATOM 138 NE ARG A 11 4.628 2.175 6.828 1.00 0.00 N ATOM 139 CZ ARG A 11 5.162 1.914 8.017 1.00 0.00 C ATOM 140 NH1 ARG A 11 5.091 0.692 8.528 1.00 0.00 N ATOM 141 NH2 ARG A 11 5.780 2.873 8.686 1.00 0.00 N ATOM 0 H ARG A 11 1.507 1.661 3.052 1.00 0.00 H new ATOM 0 HA ARG A 11 1.541 4.436 3.622 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.124 3.735 5.395 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.692 2.726 5.362 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.934 0.972 4.136 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.365 1.984 4.112 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.990 0.896 6.593 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.488 0.304 5.904 1.00 0.00 H new ATOM 0 HE ARG A 11 4.748 3.112 6.443 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.625 -0.052 8.008 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.502 0.496 9.441 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.846 3.810 8.289 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.191 2.675 9.599 1.00 0.00 H new ATOM 152 N ILE A 12 4.138 3.178 2.033 1.00 0.00 N ATOM 153 CA ILE A 12 5.415 3.519 1.424 1.00 0.00 C ATOM 154 C ILE A 12 5.223 4.287 0.123 1.00 0.00 C ATOM 155 O ILE A 12 5.727 5.404 -0.021 1.00 0.00 O ATOM 156 CB ILE A 12 6.281 2.268 1.164 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.462 1.457 2.454 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.639 2.674 0.602 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.133 2.228 3.572 1.00 0.00 C ATOM 0 H ILE A 12 3.835 2.216 1.881 1.00 0.00 H new ATOM 0 HA ILE A 12 5.937 4.157 2.137 1.00 0.00 H new ATOM 0 HB ILE A 12 5.770 1.642 0.433 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.486 1.114 2.797 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.052 0.568 2.233 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.240 1.782 0.423 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.499 3.211 -0.336 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.150 3.319 1.317 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.226 1.589 4.450 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.124 2.548 3.250 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.533 3.103 3.822 1.00 0.00 H new ATOM 170 N CYS A 13 4.410 3.748 -0.779 1.00 0.00 N ATOM 171 CA CYS A 13 4.081 4.475 -1.992 1.00 0.00 C ATOM 172 C CYS A 13 2.704 5.127 -1.850 1.00 0.00 C ATOM 173 O CYS A 13 2.470 5.875 -0.900 1.00 0.00 O ATOM 174 CB CYS A 13 4.212 3.591 -3.260 1.00 0.00 C ATOM 175 SG CYS A 13 3.079 2.163 -3.416 1.00 0.00 S ATOM 0 H CYS A 13 3.976 2.829 -0.694 1.00 0.00 H new ATOM 0 HA CYS A 13 4.810 5.273 -2.129 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.069 4.230 -4.131 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.234 3.215 -3.304 1.00 0.00 H new ATOM 0 HG CYS A 13 2.902 1.620 -2.248 1.00 0.00 H new ATOM 179 N LEU A 14 1.793 4.792 -2.747 1.00 0.00 N ATOM 180 CA LEU A 14 0.414 5.277 -2.700 1.00 0.00 C ATOM 181 C LEU A 14 -0.492 4.376 -3.517 1.00 0.00 C ATOM 182 O LEU A 14 -1.497 4.821 -4.071 1.00 0.00 O ATOM 183 CB LEU A 14 0.291 6.711 -3.231 1.00 0.00 C ATOM 184 CG LEU A 14 0.762 7.818 -2.292 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.686 9.166 -2.987 1.00 0.00 C ATOM 186 CD2 LEU A 14 -0.087 7.828 -1.028 1.00 0.00 C ATOM 0 H LEU A 14 1.985 4.173 -3.535 1.00 0.00 H new ATOM 0 HA LEU A 14 0.111 5.267 -1.653 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.859 6.783 -4.158 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.754 6.895 -3.482 1.00 0.00 H new ATOM 0 HG LEU A 14 1.799 7.627 -2.017 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.025 9.946 -2.306 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.322 9.156 -3.872 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.344 9.365 -3.283 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.257 8.621 -0.365 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.130 8.003 -1.292 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.003 6.867 -0.521 1.00 0.00 H new ATOM 197 N SER A 15 -0.181 3.093 -3.523 1.00 0.00 N ATOM 198 CA SER A 15 -1.018 2.121 -4.194 1.00 0.00 C ATOM 199 C SER A 15 -2.167 1.703 -3.279 1.00 0.00 C ATOM 200 O SER A 15 -1.940 1.265 -2.153 1.00 0.00 O ATOM 201 CB SER A 15 -0.170 0.915 -4.587 1.00 0.00 C ATOM 202 OG SER A 15 0.936 1.313 -5.382 1.00 0.00 O ATOM 0 H SER A 15 0.645 2.702 -3.070 1.00 0.00 H new ATOM 0 HA SER A 15 -1.445 2.561 -5.095 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.185 0.407 -3.690 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.781 0.200 -5.138 1.00 0.00 H new ATOM 0 HG SER A 15 1.561 1.834 -4.836 1.00 0.00 H new ATOM 207 N ALA A 16 -3.393 1.840 -3.759 1.00 0.00 N ATOM 208 CA ALA A 16 -4.562 1.469 -2.974 1.00 0.00 C ATOM 209 C ALA A 16 -4.942 0.010 -3.220 1.00 0.00 C ATOM 210 O ALA A 16 -5.031 -0.424 -4.371 1.00 0.00 O ATOM 211 CB ALA A 16 -5.728 2.388 -3.304 1.00 0.00 C ATOM 0 H ALA A 16 -3.605 2.205 -4.687 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.317 1.580 -1.918 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.596 2.101 -2.711 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.456 3.418 -3.074 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.969 2.304 -4.364 1.00 0.00 H new ATOM 217 N PHE A 17 -5.192 -0.737 -2.151 1.00 0.00 N ATOM 218 CA PHE A 17 -5.588 -2.138 -2.271 1.00 0.00 C ATOM 219 C PHE A 17 -6.855 -2.396 -1.473 1.00 0.00 C ATOM 220 O PHE A 17 -7.083 -1.758 -0.454 1.00 0.00 O ATOM 221 CB PHE A 17 -4.486 -3.090 -1.788 1.00 0.00 C ATOM 222 CG PHE A 17 -3.197 -2.986 -2.553 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.378 -1.882 -2.416 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.815 -3.991 -3.427 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.204 -1.782 -3.131 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.643 -3.895 -4.147 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.835 -2.789 -3.998 1.00 0.00 C ATOM 0 H PHE A 17 -5.128 -0.398 -1.191 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.766 -2.332 -3.329 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.287 -2.891 -0.735 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.853 -4.114 -1.855 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.661 -1.088 -1.741 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.444 -4.861 -3.546 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.572 -0.914 -3.012 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.359 -4.685 -4.826 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.085 -2.711 -4.559 1.00 0.00 H new ATOM 236 N THR A 18 -7.694 -3.294 -1.970 1.00 0.00 N ATOM 237 CA THR A 18 -8.961 -3.600 -1.320 1.00 0.00 C ATOM 238 C THR A 18 -8.758 -4.300 0.027 1.00 0.00 C ATOM 239 O THR A 18 -9.209 -3.820 1.060 1.00 0.00 O ATOM 240 CB THR A 18 -9.834 -4.487 -2.228 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.081 -5.637 -2.651 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.319 -3.711 -3.443 1.00 0.00 C ATOM 0 H THR A 18 -7.520 -3.825 -2.823 1.00 0.00 H new ATOM 0 HA THR A 18 -9.464 -2.650 -1.140 1.00 0.00 H new ATOM 0 HB THR A 18 -10.706 -4.811 -1.659 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.639 -6.200 -3.227 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.933 -4.360 -4.068 1.00 0.00 H new ATOM 0 HG22 THR A 18 -10.911 -2.856 -3.116 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.461 -3.360 -4.017 1.00 0.00 H new ATOM 250 N THR A 19 -8.088 -5.437 0.011 1.00 0.00 N ATOM 251 CA THR A 19 -7.838 -6.193 1.227 1.00 0.00 C ATOM 252 C THR A 19 -6.459 -5.891 1.791 1.00 0.00 C ATOM 253 O THR A 19 -5.503 -5.689 1.036 1.00 0.00 O ATOM 254 CB THR A 19 -7.973 -7.712 0.996 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.015 -8.151 0.026 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.376 -8.068 0.529 1.00 0.00 C ATOM 0 H THR A 19 -7.705 -5.860 -0.834 1.00 0.00 H new ATOM 0 HA THR A 19 -8.595 -5.882 1.947 1.00 0.00 H new ATOM 0 HB THR A 19 -7.784 -8.216 1.944 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.108 -9.117 -0.112 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.445 -9.145 0.373 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.099 -7.763 1.285 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.590 -7.551 -0.407 1.00 0.00 H new ATOM 346 N HIS A 26 1.974 -6.893 -1.238 1.00 0.00 N ATOM 347 CA HIS A 26 2.553 -5.743 -1.917 1.00 0.00 C ATOM 348 C HIS A 26 3.796 -5.226 -1.188 1.00 0.00 C ATOM 349 O HIS A 26 4.758 -4.809 -1.823 1.00 0.00 O ATOM 350 CB HIS A 26 1.516 -4.616 -2.001 1.00 0.00 C ATOM 351 CG HIS A 26 2.085 -3.301 -2.447 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.470 -3.001 -3.737 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.425 -2.225 -1.698 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.024 -1.778 -3.723 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.016 -1.271 -2.505 1.00 0.00 N ATOM 0 HA HIS A 26 2.848 -6.061 -2.917 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.726 -4.912 -2.691 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.053 -4.488 -1.023 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.355 -3.600 -4.554 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.260 -2.128 -0.635 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.423 -1.276 -4.592 1.00 0.00 H new ATOM 362 N LEU A 27 3.669 -5.058 0.123 1.00 0.00 N ATOM 363 CA LEU A 27 4.667 -4.348 0.928 1.00 0.00 C ATOM 364 C LEU A 27 6.093 -4.826 0.652 1.00 0.00 C ATOM 365 O LEU A 27 7.032 -4.027 0.642 1.00 0.00 O ATOM 366 CB LEU A 27 4.339 -4.514 2.416 1.00 0.00 C ATOM 367 CG LEU A 27 5.239 -3.733 3.375 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.118 -2.239 3.117 1.00 0.00 C ATOM 369 CD2 LEU A 27 4.889 -4.062 4.820 1.00 0.00 C ATOM 0 H LEU A 27 2.876 -5.407 0.661 1.00 0.00 H new ATOM 0 HA LEU A 27 4.623 -3.296 0.648 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.307 -4.205 2.580 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.399 -5.573 2.668 1.00 0.00 H new ATOM 0 HG LEU A 27 6.274 -4.028 3.199 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.764 -1.697 3.807 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.418 -2.021 2.092 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.085 -1.926 3.267 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.539 -3.498 5.489 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.850 -3.795 5.013 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.028 -5.129 4.994 1.00 0.00 H new ATOM 380 N LYS A 28 6.246 -6.129 0.486 1.00 0.00 N ATOM 381 CA LYS A 28 7.553 -6.747 0.282 1.00 0.00 C ATOM 382 C LYS A 28 8.316 -6.154 -0.913 1.00 0.00 C ATOM 383 O LYS A 28 9.549 -6.171 -0.928 1.00 0.00 O ATOM 384 CB LYS A 28 7.401 -8.266 0.150 1.00 0.00 C ATOM 385 CG LYS A 28 6.536 -8.708 -1.016 1.00 0.00 C ATOM 386 CD LYS A 28 6.230 -10.202 -0.959 1.00 0.00 C ATOM 387 CE LYS A 28 7.495 -11.043 -0.959 1.00 0.00 C ATOM 388 NZ LYS A 28 8.303 -10.829 -2.187 1.00 0.00 N ATOM 0 H LYS A 28 5.470 -6.791 0.488 1.00 0.00 H new ATOM 0 HA LYS A 28 8.158 -6.526 1.161 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.390 -8.710 0.042 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.974 -8.658 1.073 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.603 -8.145 -1.010 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.042 -8.476 -1.953 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.650 -10.419 -0.062 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.611 -10.478 -1.813 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.095 -10.797 -0.083 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.230 -12.097 -0.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.083 -11.516 -2.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.701 -10.957 -3.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.691 -9.864 -2.183 1.00 0.00 H new ATOM 398 N VAL A 29 7.601 -5.603 -1.900 1.00 0.00 N ATOM 399 CA VAL A 29 8.259 -4.982 -3.058 1.00 0.00 C ATOM 400 C VAL A 29 9.207 -3.869 -2.617 1.00 0.00 C ATOM 401 O VAL A 29 10.256 -3.664 -3.214 1.00 0.00 O ATOM 402 CB VAL A 29 7.264 -4.400 -4.095 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.316 -5.471 -4.599 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.496 -3.206 -3.543 1.00 0.00 C ATOM 0 H VAL A 29 6.582 -5.573 -1.923 1.00 0.00 H new ATOM 0 HA VAL A 29 8.813 -5.788 -3.540 1.00 0.00 H new ATOM 0 HB VAL A 29 7.853 -4.040 -4.939 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.629 -5.036 -5.325 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.888 -6.269 -5.073 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.749 -5.879 -3.762 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.811 -2.831 -4.303 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.929 -3.513 -2.664 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.197 -2.419 -3.266 1.00 0.00 H new ATOM 414 N HIS A 30 8.822 -3.133 -1.585 1.00 0.00 N ATOM 415 CA HIS A 30 9.621 -2.013 -1.105 1.00 0.00 C ATOM 416 C HIS A 30 10.801 -2.472 -0.282 1.00 0.00 C ATOM 417 O HIS A 30 11.220 -1.778 0.642 1.00 0.00 O ATOM 418 CB HIS A 30 8.772 -1.104 -0.243 1.00 0.00 C ATOM 419 CG HIS A 30 7.658 -0.425 -0.983 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.832 0.434 -2.053 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.322 -0.499 -0.781 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.610 0.843 -2.450 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.668 0.304 -1.703 1.00 0.00 N ATOM 0 H HIS A 30 7.960 -3.291 -1.063 1.00 0.00 H new ATOM 0 HA HIS A 30 9.988 -1.484 -1.985 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.348 -1.687 0.574 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.412 -0.344 0.206 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.723 0.708 -2.467 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.839 -1.092 -0.019 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.428 1.521 -3.270 1.00 0.00 H new