USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=7 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 153:sc= 2.17 USER MOD Set 1.2: A 13 CYS SG : rot -35:sc= 2 USER MOD Set 1.3: A 15 SER OG : rot 89:sc= 1.36 USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.296 K(o=4.1,f=2.2) USER MOD Set 1.5: A 30 HIS : no HE2:sc= -1.69 K(o=4.1,f=2.7) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 9 -4.640 2.237 1.215 1.00 0.00 N ATOM 107 CA VAL A 9 -3.581 2.707 0.344 1.00 0.00 C ATOM 108 C VAL A 9 -2.231 2.398 0.977 1.00 0.00 C ATOM 109 O VAL A 9 -2.089 2.441 2.204 1.00 0.00 O ATOM 110 CB VAL A 9 -3.690 4.223 0.072 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.387 5.021 1.327 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.779 4.642 -1.068 1.00 0.00 C ATOM 0 HA VAL A 9 -3.678 2.190 -0.611 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.717 4.435 -0.226 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.470 6.086 1.110 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.098 4.753 2.109 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.375 4.798 1.665 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.877 5.714 -1.237 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.746 4.408 -0.813 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.060 4.105 -1.974 1.00 0.00 H new ATOM 122 N CYS A 10 -1.270 2.016 0.154 1.00 0.00 N ATOM 123 CA CYS A 10 0.037 1.630 0.636 1.00 0.00 C ATOM 124 C CYS A 10 0.676 2.747 1.445 1.00 0.00 C ATOM 125 O CYS A 10 0.681 3.914 1.045 1.00 0.00 O ATOM 126 CB CYS A 10 0.941 1.252 -0.531 1.00 0.00 C ATOM 127 SG CYS A 10 2.653 0.857 -0.057 1.00 0.00 S ATOM 0 H CYS A 10 -1.376 1.966 -0.859 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.089 0.765 1.287 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.511 0.392 -1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.955 2.075 -1.245 1.00 0.00 H new ATOM 0 HG CYS A 10 3.165 0.037 -0.926 1.00 0.00 H new ATOM 131 N ARG A 11 1.192 2.368 2.594 1.00 0.00 N ATOM 132 CA ARG A 11 1.826 3.296 3.502 1.00 0.00 C ATOM 133 C ARG A 11 3.129 3.835 2.911 1.00 0.00 C ATOM 134 O ARG A 11 3.505 4.978 3.161 1.00 0.00 O ATOM 135 CB ARG A 11 2.086 2.617 4.854 1.00 0.00 C ATOM 136 CG ARG A 11 3.025 1.422 4.780 1.00 0.00 C ATOM 137 CD ARG A 11 3.234 0.790 6.147 1.00 0.00 C ATOM 138 NE ARG A 11 2.012 0.176 6.675 1.00 0.00 N ATOM 139 CZ ARG A 11 1.435 -0.919 6.165 1.00 0.00 C ATOM 140 NH1 ARG A 11 2.022 -1.593 5.181 1.00 0.00 N ATOM 141 NH2 ARG A 11 0.289 -1.358 6.670 1.00 0.00 N ATOM 0 H ARG A 11 1.183 1.403 2.925 1.00 0.00 H new ATOM 0 HA ARG A 11 1.154 4.140 3.657 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.504 3.351 5.543 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.134 2.292 5.274 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.617 0.680 4.094 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.986 1.738 4.374 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.016 0.034 6.078 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.586 1.550 6.845 1.00 0.00 H new ATOM 0 HE ARG A 11 1.572 0.612 7.485 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.918 -1.277 4.810 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.577 -2.427 4.797 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.150 -0.861 7.445 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.153 -2.192 6.283 1.00 0.00 H new ATOM 152 N ILE A 12 3.862 2.973 2.211 1.00 0.00 N ATOM 153 CA ILE A 12 5.174 3.345 1.701 1.00 0.00 C ATOM 154 C ILE A 12 5.065 4.135 0.399 1.00 0.00 C ATOM 155 O ILE A 12 5.532 5.273 0.322 1.00 0.00 O ATOM 156 CB ILE A 12 6.074 2.113 1.481 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.154 1.261 2.754 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.466 2.558 1.058 1.00 0.00 C ATOM 159 CD1 ILE A 12 6.706 1.998 3.953 1.00 0.00 C ATOM 0 H ILE A 12 3.571 2.021 1.987 1.00 0.00 H new ATOM 0 HA ILE A 12 5.632 3.978 2.461 1.00 0.00 H new ATOM 0 HB ILE A 12 5.638 1.503 0.690 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.157 0.891 2.995 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.778 0.389 2.557 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.097 1.682 0.904 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.400 3.125 0.130 1.00 0.00 H new ATOM 0 HG23 ILE A 12 7.900 3.185 1.837 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.731 1.328 4.812 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.716 2.344 3.734 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.070 2.854 4.178 1.00 0.00 H new ATOM 170 N CYS A 13 4.328 3.604 -0.578 1.00 0.00 N ATOM 171 CA CYS A 13 4.060 4.375 -1.777 1.00 0.00 C ATOM 172 C CYS A 13 2.661 4.982 -1.689 1.00 0.00 C ATOM 173 O CYS A 13 2.348 5.657 -0.713 1.00 0.00 O ATOM 174 CB CYS A 13 4.303 3.577 -3.088 1.00 0.00 C ATOM 175 SG CYS A 13 3.219 2.141 -3.431 1.00 0.00 S ATOM 0 H CYS A 13 3.919 2.670 -0.560 1.00 0.00 H new ATOM 0 HA CYS A 13 4.783 5.189 -1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.213 4.271 -3.924 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.334 3.223 -3.078 1.00 0.00 H new ATOM 0 HG CYS A 13 2.913 1.551 -2.313 1.00 0.00 H new ATOM 179 N LEU A 14 1.821 4.709 -2.672 1.00 0.00 N ATOM 180 CA LEU A 14 0.438 5.193 -2.678 1.00 0.00 C ATOM 181 C LEU A 14 -0.437 4.326 -3.569 1.00 0.00 C ATOM 182 O LEU A 14 -1.389 4.810 -4.179 1.00 0.00 O ATOM 183 CB LEU A 14 0.345 6.651 -3.155 1.00 0.00 C ATOM 184 CG LEU A 14 0.843 7.710 -2.174 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.772 9.088 -2.805 1.00 0.00 C ATOM 186 CD2 LEU A 14 0.012 7.679 -0.899 1.00 0.00 C ATOM 0 H LEU A 14 2.070 4.149 -3.488 1.00 0.00 H new ATOM 0 HA LEU A 14 0.083 5.138 -1.649 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.913 6.746 -4.081 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.696 6.868 -3.395 1.00 0.00 H new ATOM 0 HG LEU A 14 1.881 7.490 -1.925 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.130 9.833 -2.094 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.395 9.111 -3.699 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.260 9.312 -3.076 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.377 8.439 -0.208 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.032 7.880 -1.140 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.095 6.696 -0.435 1.00 0.00 H new ATOM 197 N SER A 15 -0.188 3.029 -3.549 1.00 0.00 N ATOM 198 CA SER A 15 -1.040 2.093 -4.260 1.00 0.00 C ATOM 199 C SER A 15 -2.162 1.624 -3.334 1.00 0.00 C ATOM 200 O SER A 15 -1.893 1.073 -2.272 1.00 0.00 O ATOM 201 CB SER A 15 -0.201 0.906 -4.731 1.00 0.00 C ATOM 202 OG SER A 15 0.928 1.350 -5.469 1.00 0.00 O ATOM 0 H SER A 15 0.593 2.602 -3.051 1.00 0.00 H new ATOM 0 HA SER A 15 -1.484 2.578 -5.130 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.127 0.322 -3.871 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.810 0.247 -5.350 1.00 0.00 H new ATOM 0 HG SER A 15 1.677 1.509 -4.857 1.00 0.00 H new ATOM 207 N ALA A 16 -3.412 1.845 -3.717 1.00 0.00 N ATOM 208 CA ALA A 16 -4.534 1.431 -2.879 1.00 0.00 C ATOM 209 C ALA A 16 -4.972 0.010 -3.207 1.00 0.00 C ATOM 210 O ALA A 16 -5.247 -0.310 -4.365 1.00 0.00 O ATOM 211 CB ALA A 16 -5.704 2.392 -3.020 1.00 0.00 C ATOM 0 H ALA A 16 -3.675 2.302 -4.590 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.195 1.452 -1.843 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.526 2.060 -2.385 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.392 3.392 -2.717 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.034 2.414 -4.059 1.00 0.00 H new ATOM 217 N PHE A 17 -5.090 -0.823 -2.184 1.00 0.00 N ATOM 218 CA PHE A 17 -5.556 -2.195 -2.357 1.00 0.00 C ATOM 219 C PHE A 17 -6.815 -2.412 -1.541 1.00 0.00 C ATOM 220 O PHE A 17 -7.033 -1.730 -0.552 1.00 0.00 O ATOM 221 CB PHE A 17 -4.488 -3.223 -1.939 1.00 0.00 C ATOM 222 CG PHE A 17 -3.189 -3.121 -2.694 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.376 -2.007 -2.564 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.790 -4.135 -3.553 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.196 -1.907 -3.269 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.608 -4.040 -4.260 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.810 -2.922 -4.117 1.00 0.00 C ATOM 0 H PHE A 17 -4.869 -0.573 -1.220 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.764 -2.343 -3.417 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.285 -3.104 -0.875 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.894 -4.225 -2.075 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.671 -1.206 -1.902 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.412 -5.010 -3.670 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.573 -1.032 -3.157 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.308 -4.838 -4.923 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.115 -2.843 -4.669 1.00 0.00 H new ATOM 236 N THR A 18 -7.671 -3.316 -1.983 1.00 0.00 N ATOM 237 CA THR A 18 -8.927 -3.558 -1.289 1.00 0.00 C ATOM 238 C THR A 18 -8.704 -4.181 0.087 1.00 0.00 C ATOM 239 O THR A 18 -9.347 -3.806 1.059 1.00 0.00 O ATOM 240 CB THR A 18 -9.858 -4.463 -2.107 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.194 -5.691 -2.435 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.311 -3.765 -3.381 1.00 0.00 C ATOM 0 H THR A 18 -7.523 -3.891 -2.812 1.00 0.00 H new ATOM 0 HA THR A 18 -9.399 -2.584 -1.162 1.00 0.00 H new ATOM 0 HB THR A 18 -10.737 -4.682 -1.500 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.798 -6.261 -2.955 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.970 -4.426 -3.944 1.00 0.00 H new ATOM 0 HG22 THR A 18 -10.847 -2.851 -3.124 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.441 -3.517 -3.989 1.00 0.00 H new ATOM 250 N THR A 19 -7.845 -5.176 0.163 1.00 0.00 N ATOM 251 CA THR A 19 -7.620 -5.875 1.416 1.00 0.00 C ATOM 252 C THR A 19 -6.247 -5.569 1.983 1.00 0.00 C ATOM 253 O THR A 19 -5.269 -5.459 1.235 1.00 0.00 O ATOM 254 CB THR A 19 -7.772 -7.400 1.254 1.00 0.00 C ATOM 255 OG1 THR A 19 -6.821 -7.889 0.305 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.177 -7.763 0.805 1.00 0.00 C ATOM 0 H THR A 19 -7.292 -5.519 -0.622 1.00 0.00 H new ATOM 0 HA THR A 19 -8.381 -5.517 2.110 1.00 0.00 H new ATOM 0 HB THR A 19 -7.589 -7.864 2.223 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.923 -8.859 0.209 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.257 -8.845 0.698 1.00 0.00 H new ATOM 0 HG22 THR A 19 -9.897 -7.417 1.547 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.387 -7.288 -0.153 1.00 0.00 H new ATOM 346 N HIS A 26 2.005 -6.972 -1.499 1.00 0.00 N ATOM 347 CA HIS A 26 2.619 -5.844 -2.195 1.00 0.00 C ATOM 348 C HIS A 26 3.874 -5.347 -1.472 1.00 0.00 C ATOM 349 O HIS A 26 4.825 -4.895 -2.107 1.00 0.00 O ATOM 350 CB HIS A 26 1.596 -4.704 -2.287 1.00 0.00 C ATOM 351 CG HIS A 26 2.184 -3.378 -2.674 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.650 -3.047 -3.932 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.460 -2.317 -1.885 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.188 -1.813 -3.853 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.091 -1.336 -2.626 1.00 0.00 N ATOM 0 HA HIS A 26 2.918 -6.174 -3.190 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.831 -4.976 -3.014 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.097 -4.600 -1.323 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.597 -3.630 -4.768 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.223 -2.246 -0.834 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.638 -1.286 -4.682 1.00 0.00 H new ATOM 362 N LEU A 27 3.770 -5.254 -0.154 1.00 0.00 N ATOM 363 CA LEU A 27 4.777 -4.601 0.680 1.00 0.00 C ATOM 364 C LEU A 27 6.204 -5.078 0.379 1.00 0.00 C ATOM 365 O LEU A 27 7.154 -4.310 0.535 1.00 0.00 O ATOM 366 CB LEU A 27 4.444 -4.824 2.157 1.00 0.00 C ATOM 367 CG LEU A 27 5.343 -4.092 3.155 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.260 -2.585 2.946 1.00 0.00 C ATOM 369 CD2 LEU A 27 4.956 -4.451 4.579 1.00 0.00 C ATOM 0 H LEU A 27 2.982 -5.630 0.373 1.00 0.00 H new ATOM 0 HA LEU A 27 4.749 -3.537 0.446 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.413 -4.515 2.329 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.495 -5.893 2.365 1.00 0.00 H new ATOM 0 HG LEU A 27 6.373 -4.407 2.985 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.906 -2.082 3.665 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.583 -2.340 1.934 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.231 -2.254 3.089 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.605 -3.922 5.277 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.920 -4.164 4.758 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.065 -5.526 4.726 1.00 0.00 H new ATOM 380 N LYS A 28 6.352 -6.347 0.005 1.00 0.00 N ATOM 381 CA LYS A 28 7.672 -6.937 -0.252 1.00 0.00 C ATOM 382 C LYS A 28 8.494 -6.130 -1.254 1.00 0.00 C ATOM 383 O LYS A 28 9.717 -6.133 -1.182 1.00 0.00 O ATOM 384 CB LYS A 28 7.537 -8.388 -0.723 1.00 0.00 C ATOM 385 CG LYS A 28 6.832 -8.551 -2.062 1.00 0.00 C ATOM 386 CD LYS A 28 6.701 -10.018 -2.436 1.00 0.00 C ATOM 387 CE LYS A 28 8.057 -10.701 -2.524 1.00 0.00 C ATOM 388 NZ LYS A 28 7.926 -12.153 -2.817 1.00 0.00 N ATOM 0 H LYS A 28 5.573 -6.992 -0.128 1.00 0.00 H new ATOM 0 HA LYS A 28 8.211 -6.916 0.695 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.532 -8.828 -0.794 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.991 -8.953 0.032 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.843 -8.095 -2.014 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.389 -8.023 -2.836 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.084 -10.528 -1.696 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.187 -10.105 -3.393 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.654 -10.226 -3.302 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.593 -10.567 -1.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.871 -12.583 -2.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.378 -12.612 -2.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.437 -12.281 -3.726 1.00 0.00 H new ATOM 398 N VAL A 29 7.841 -5.433 -2.177 1.00 0.00 N ATOM 399 CA VAL A 29 8.572 -4.625 -3.145 1.00 0.00 C ATOM 400 C VAL A 29 9.424 -3.575 -2.427 1.00 0.00 C ATOM 401 O VAL A 29 10.579 -3.345 -2.788 1.00 0.00 O ATOM 402 CB VAL A 29 7.642 -3.937 -4.178 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.800 -4.971 -4.910 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.756 -2.880 -3.531 1.00 0.00 C ATOM 0 H VAL A 29 6.826 -5.410 -2.275 1.00 0.00 H new ATOM 0 HA VAL A 29 9.218 -5.307 -3.699 1.00 0.00 H new ATOM 0 HB VAL A 29 8.278 -3.427 -4.902 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.154 -4.470 -5.631 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.454 -5.669 -5.433 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.188 -5.516 -4.192 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.121 -2.423 -4.290 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.132 -3.346 -2.768 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.380 -2.114 -3.071 1.00 0.00 H new ATOM 414 N HIS A 30 8.867 -2.983 -1.367 1.00 0.00 N ATOM 415 CA HIS A 30 9.588 -1.997 -0.561 1.00 0.00 C ATOM 416 C HIS A 30 10.546 -2.675 0.423 1.00 0.00 C ATOM 417 O HIS A 30 10.864 -2.129 1.480 1.00 0.00 O ATOM 418 CB HIS A 30 8.603 -1.122 0.217 1.00 0.00 C ATOM 419 CG HIS A 30 7.569 -0.445 -0.634 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.836 0.486 -1.622 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.226 -0.585 -0.612 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.657 0.870 -2.152 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.656 0.244 -1.564 1.00 0.00 N ATOM 0 H HIS A 30 7.917 -3.171 -1.047 1.00 0.00 H new ATOM 0 HA HIS A 30 10.169 -1.377 -1.244 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.097 -1.738 0.960 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.163 -0.361 0.761 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.758 0.821 -1.899 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.680 -1.243 0.047 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.547 1.591 -2.949 1.00 0.00 H new