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 156:sc= 1.94 USER MOD Set 1.2: A 13 CYS SG : rot -41:sc= 2.25 USER MOD Set 1.3: A 15 SER OG : rot 106:sc= 1.37 USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.226 K(o=4.1,f=1.7) USER MOD Set 1.5: A 30 HIS : no HE2:sc= -1.74 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 -4.516 2.256 1.362 1.00 0.00 N ATOM 107 CA VAL A 9 -3.435 2.772 0.548 1.00 0.00 C ATOM 108 C VAL A 9 -2.094 2.491 1.223 1.00 0.00 C ATOM 109 O VAL A 9 -1.968 2.561 2.452 1.00 0.00 O ATOM 110 CB VAL A 9 -3.576 4.289 0.283 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.322 5.093 1.545 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.649 4.736 -0.835 1.00 0.00 C ATOM 0 HA VAL A 9 -3.482 2.263 -0.414 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.603 4.475 -0.033 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.428 6.156 1.327 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.043 4.806 2.311 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.312 4.896 1.905 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.769 5.807 -1.001 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.616 4.525 -0.558 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.896 4.198 -1.750 1.00 0.00 H new ATOM 122 N CYS A 10 -1.116 2.129 0.418 1.00 0.00 N ATOM 123 CA CYS A 10 0.206 1.800 0.901 1.00 0.00 C ATOM 124 C CYS A 10 0.861 3.010 1.557 1.00 0.00 C ATOM 125 O CYS A 10 0.852 4.112 1.008 1.00 0.00 O ATOM 126 CB CYS A 10 1.047 1.310 -0.266 1.00 0.00 C ATOM 127 SG CYS A 10 2.768 0.884 0.132 1.00 0.00 S ATOM 0 H CYS A 10 -1.218 2.055 -0.594 1.00 0.00 H new ATOM 0 HA CYS A 10 0.129 1.016 1.654 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.564 0.432 -0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.051 2.081 -1.037 1.00 0.00 H new ATOM 0 HG CYS A 10 3.222 0.044 -0.750 1.00 0.00 H new ATOM 131 N ARG A 11 1.438 2.781 2.722 1.00 0.00 N ATOM 132 CA ARG A 11 2.125 3.824 3.461 1.00 0.00 C ATOM 133 C ARG A 11 3.386 4.249 2.732 1.00 0.00 C ATOM 134 O ARG A 11 3.831 5.394 2.855 1.00 0.00 O ATOM 135 CB ARG A 11 2.512 3.341 4.856 1.00 0.00 C ATOM 136 CG ARG A 11 1.365 2.736 5.632 1.00 0.00 C ATOM 137 CD ARG A 11 1.776 2.407 7.060 1.00 0.00 C ATOM 138 NE ARG A 11 2.150 3.607 7.815 1.00 0.00 N ATOM 139 CZ ARG A 11 1.298 4.586 8.138 1.00 0.00 C ATOM 140 NH1 ARG A 11 -0.005 4.429 7.935 1.00 0.00 N ATOM 141 NH2 ARG A 11 1.746 5.699 8.705 1.00 0.00 N ATOM 0 H ARG A 11 1.444 1.870 3.181 1.00 0.00 H new ATOM 0 HA ARG A 11 1.441 4.669 3.546 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.308 2.602 4.767 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.918 4.180 5.421 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.525 3.430 5.644 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.023 1.830 5.132 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.954 1.902 7.567 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.616 1.712 7.044 1.00 0.00 H new ATOM 0 HE ARG A 11 3.121 3.701 8.113 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.357 3.561 7.532 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.653 5.177 8.182 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.742 5.809 8.895 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.094 6.444 8.950 1.00 0.00 H new ATOM 152 N ILE A 12 4.045 3.279 2.113 1.00 0.00 N ATOM 153 CA ILE A 12 5.349 3.522 1.526 1.00 0.00 C ATOM 154 C ILE A 12 5.218 4.242 0.191 1.00 0.00 C ATOM 155 O ILE A 12 5.795 5.316 0.005 1.00 0.00 O ATOM 156 CB ILE A 12 6.148 2.221 1.317 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.229 1.413 2.617 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.548 2.545 0.808 1.00 0.00 C ATOM 159 CD1 ILE A 12 6.929 2.128 3.753 1.00 0.00 C ATOM 0 H ILE A 12 3.699 2.325 2.006 1.00 0.00 H new ATOM 0 HA ILE A 12 5.892 4.149 2.233 1.00 0.00 H new ATOM 0 HB ILE A 12 5.630 1.615 0.574 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.219 1.155 2.934 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.750 0.477 2.417 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.106 1.620 0.663 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.476 3.078 -0.140 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.065 3.170 1.537 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.942 1.486 4.634 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.952 2.363 3.460 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.397 3.051 3.985 1.00 0.00 H new ATOM 170 N CYS A 13 4.360 3.725 -0.687 1.00 0.00 N ATOM 171 CA CYS A 13 4.060 4.427 -1.923 1.00 0.00 C ATOM 172 C CYS A 13 2.697 5.109 -1.801 1.00 0.00 C ATOM 173 O CYS A 13 2.460 5.841 -0.843 1.00 0.00 O ATOM 174 CB CYS A 13 4.171 3.513 -3.175 1.00 0.00 C ATOM 175 SG CYS A 13 3.016 2.095 -3.301 1.00 0.00 S ATOM 0 H CYS A 13 3.871 2.838 -0.565 1.00 0.00 H new ATOM 0 HA CYS A 13 4.816 5.197 -2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.034 4.137 -4.058 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.188 3.122 -3.216 1.00 0.00 H new ATOM 0 HG CYS A 13 2.894 1.530 -2.137 1.00 0.00 H new ATOM 179 N LEU A 14 1.787 4.782 -2.701 1.00 0.00 N ATOM 180 CA LEU A 14 0.408 5.262 -2.647 1.00 0.00 C ATOM 181 C LEU A 14 -0.486 4.358 -3.470 1.00 0.00 C ATOM 182 O LEU A 14 -1.497 4.793 -4.020 1.00 0.00 O ATOM 183 CB LEU A 14 0.279 6.702 -3.167 1.00 0.00 C ATOM 184 CG LEU A 14 0.771 7.801 -2.225 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.659 9.163 -2.889 1.00 0.00 C ATOM 186 CD2 LEU A 14 -0.033 7.782 -0.934 1.00 0.00 C ATOM 0 H LEU A 14 1.980 4.173 -3.496 1.00 0.00 H new ATOM 0 HA LEU A 14 0.101 5.249 -1.601 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.831 6.780 -4.104 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.769 6.891 -3.398 1.00 0.00 H new ATOM 0 HG LEU A 14 1.819 7.614 -1.993 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.014 9.932 -2.203 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.265 9.177 -3.795 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.382 9.358 -3.146 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.326 8.569 -0.270 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.086 7.949 -1.159 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.085 6.814 -0.446 1.00 0.00 H new ATOM 197 N SER A 15 -0.169 3.076 -3.465 1.00 0.00 N ATOM 198 CA SER A 15 -1.011 2.096 -4.119 1.00 0.00 C ATOM 199 C SER A 15 -2.158 1.700 -3.189 1.00 0.00 C ATOM 200 O SER A 15 -1.921 1.255 -2.070 1.00 0.00 O ATOM 201 CB SER A 15 -0.172 0.876 -4.501 1.00 0.00 C ATOM 202 OG SER A 15 0.947 1.258 -5.294 1.00 0.00 O ATOM 0 H SER A 15 0.663 2.692 -3.017 1.00 0.00 H new ATOM 0 HA SER A 15 -1.437 2.522 -5.027 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.172 0.369 -3.599 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.787 0.164 -5.052 1.00 0.00 H new ATOM 0 HG SER A 15 1.763 1.211 -4.753 1.00 0.00 H new ATOM 207 N ALA A 16 -3.392 1.849 -3.651 1.00 0.00 N ATOM 208 CA ALA A 16 -4.551 1.481 -2.845 1.00 0.00 C ATOM 209 C ALA A 16 -4.989 0.052 -3.157 1.00 0.00 C ATOM 210 O ALA A 16 -5.089 -0.327 -4.324 1.00 0.00 O ATOM 211 CB ALA A 16 -5.698 2.456 -3.077 1.00 0.00 C ATOM 0 H ALA A 16 -3.617 2.220 -4.574 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.267 1.531 -1.794 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.553 2.164 -2.467 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.382 3.462 -2.801 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.981 2.441 -4.129 1.00 0.00 H new ATOM 217 N PHE A 17 -5.250 -0.742 -2.126 1.00 0.00 N ATOM 218 CA PHE A 17 -5.679 -2.121 -2.325 1.00 0.00 C ATOM 219 C PHE A 17 -7.002 -2.379 -1.625 1.00 0.00 C ATOM 220 O PHE A 17 -7.333 -1.726 -0.637 1.00 0.00 O ATOM 221 CB PHE A 17 -4.633 -3.138 -1.841 1.00 0.00 C ATOM 222 CG PHE A 17 -3.305 -3.041 -2.540 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.472 -1.950 -2.348 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.894 -4.047 -3.404 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.262 -1.863 -3.004 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.683 -3.964 -4.061 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.866 -2.872 -3.858 1.00 0.00 C ATOM 0 H PHE A 17 -5.173 -0.457 -1.150 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.801 -2.256 -3.400 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.478 -3.001 -0.771 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.030 -4.144 -1.979 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.774 -1.159 -1.677 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.530 -4.905 -3.564 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.624 -1.005 -2.849 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.376 -4.752 -4.732 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.084 -2.806 -4.367 1.00 0.00 H new ATOM 236 N THR A 18 -7.759 -3.320 -2.162 1.00 0.00 N ATOM 237 CA THR A 18 -9.059 -3.682 -1.619 1.00 0.00 C ATOM 238 C THR A 18 -8.944 -4.310 -0.229 1.00 0.00 C ATOM 239 O THR A 18 -9.850 -4.191 0.594 1.00 0.00 O ATOM 240 CB THR A 18 -9.779 -4.672 -2.550 1.00 0.00 C ATOM 241 OG1 THR A 18 -8.941 -5.812 -2.787 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.140 -4.018 -3.875 1.00 0.00 C ATOM 0 H THR A 18 -7.490 -3.856 -2.987 1.00 0.00 H new ATOM 0 HA THR A 18 -9.633 -2.759 -1.539 1.00 0.00 H new ATOM 0 HB THR A 18 -10.701 -4.988 -2.062 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.404 -6.441 -3.379 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.648 -4.742 -4.512 1.00 0.00 H new ATOM 0 HG22 THR A 18 -10.799 -3.169 -3.694 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.232 -3.673 -4.370 1.00 0.00 H new ATOM 250 N THR A 19 -7.914 -5.119 -0.038 1.00 0.00 N ATOM 251 CA THR A 19 -7.789 -5.918 1.172 1.00 0.00 C ATOM 252 C THR A 19 -6.395 -5.804 1.776 1.00 0.00 C ATOM 253 O THR A 19 -5.401 -5.689 1.050 1.00 0.00 O ATOM 254 CB THR A 19 -8.092 -7.405 0.895 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.182 -7.917 -0.087 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.522 -7.594 0.407 1.00 0.00 C ATOM 0 H THR A 19 -7.152 -5.240 -0.705 1.00 0.00 H new ATOM 0 HA THR A 19 -8.519 -5.526 1.881 1.00 0.00 H new ATOM 0 HB THR A 19 -7.970 -7.951 1.830 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.380 -8.862 -0.256 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.706 -8.652 0.220 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.216 -7.234 1.166 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.669 -7.032 -0.515 1.00 0.00 H new ATOM 346 N HIS A 26 1.971 -7.000 -1.058 1.00 0.00 N ATOM 347 CA HIS A 26 2.525 -5.874 -1.811 1.00 0.00 C ATOM 348 C HIS A 26 3.835 -5.371 -1.199 1.00 0.00 C ATOM 349 O HIS A 26 4.735 -4.943 -1.918 1.00 0.00 O ATOM 350 CB HIS A 26 1.506 -4.724 -1.831 1.00 0.00 C ATOM 351 CG HIS A 26 2.066 -3.415 -2.306 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.416 -3.128 -3.611 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.420 -2.331 -1.578 1.00 0.00 C ATOM 354 CE1 HIS A 26 2.964 -1.897 -3.621 1.00 0.00 C ATOM 355 NE2 HIS A 26 2.984 -1.380 -2.404 1.00 0.00 N ATOM 0 HA HIS A 26 2.734 -6.220 -2.823 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.671 -5.004 -2.474 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.104 -4.592 -0.826 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.284 -3.736 -4.419 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.282 -2.226 -0.512 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.337 -1.400 -4.504 1.00 0.00 H new ATOM 362 N LEU A 27 3.830 -5.239 0.120 1.00 0.00 N ATOM 363 CA LEU A 27 4.901 -4.559 0.852 1.00 0.00 C ATOM 364 C LEU A 27 6.303 -5.030 0.449 1.00 0.00 C ATOM 365 O LEU A 27 7.259 -4.256 0.514 1.00 0.00 O ATOM 366 CB LEU A 27 4.697 -4.751 2.355 1.00 0.00 C ATOM 367 CG LEU A 27 5.667 -3.974 3.250 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.549 -2.480 2.991 1.00 0.00 C ATOM 369 CD2 LEU A 27 5.400 -4.281 4.716 1.00 0.00 C ATOM 0 H LEU A 27 3.085 -5.599 0.717 1.00 0.00 H new ATOM 0 HA LEU A 27 4.842 -3.502 0.592 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.679 -4.455 2.608 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.787 -5.813 2.585 1.00 0.00 H new ATOM 0 HG LEU A 27 6.683 -4.287 3.011 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.245 -1.943 3.635 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.786 -2.272 1.948 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.531 -2.153 3.204 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.098 -3.721 5.338 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.379 -3.994 4.968 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.532 -5.348 4.894 1.00 0.00 H new ATOM 380 N LYS A 28 6.426 -6.308 0.098 1.00 0.00 N ATOM 381 CA LYS A 28 7.720 -6.913 -0.239 1.00 0.00 C ATOM 382 C LYS A 28 8.485 -6.123 -1.310 1.00 0.00 C ATOM 383 O LYS A 28 9.717 -6.125 -1.320 1.00 0.00 O ATOM 384 CB LYS A 28 7.537 -8.369 -0.686 1.00 0.00 C ATOM 385 CG LYS A 28 6.703 -8.538 -1.950 1.00 0.00 C ATOM 386 CD LYS A 28 6.541 -10.005 -2.332 1.00 0.00 C ATOM 387 CE LYS A 28 5.803 -10.794 -1.259 1.00 0.00 C ATOM 388 NZ LYS A 28 5.648 -12.228 -1.625 1.00 0.00 N ATOM 0 H LYS A 28 5.638 -6.953 0.038 1.00 0.00 H new ATOM 0 HA LYS A 28 8.321 -6.886 0.670 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.519 -8.812 -0.851 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.067 -8.928 0.123 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.720 -8.092 -1.799 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.175 -7.999 -2.771 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.997 -10.077 -3.274 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.523 -10.448 -2.497 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.345 -10.718 -0.316 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.819 -10.353 -1.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.140 -12.727 -0.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.108 -12.304 -2.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.587 -12.657 -1.754 1.00 0.00 H new ATOM 398 N VAL A 29 7.770 -5.483 -2.234 1.00 0.00 N ATOM 399 CA VAL A 29 8.418 -4.740 -3.315 1.00 0.00 C ATOM 400 C VAL A 29 9.335 -3.644 -2.769 1.00 0.00 C ATOM 401 O VAL A 29 10.394 -3.372 -3.324 1.00 0.00 O ATOM 402 CB VAL A 29 7.400 -4.115 -4.299 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.550 -5.196 -4.936 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.520 -3.075 -3.615 1.00 0.00 C ATOM 0 H VAL A 29 6.750 -5.463 -2.257 1.00 0.00 H new ATOM 0 HA VAL A 29 9.015 -5.469 -3.863 1.00 0.00 H new ATOM 0 HB VAL A 29 7.964 -3.604 -5.079 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.839 -4.741 -5.625 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.191 -5.889 -5.481 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.008 -5.737 -4.160 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.819 -2.659 -4.338 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.967 -3.545 -2.802 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.145 -2.276 -3.215 1.00 0.00 H new ATOM 414 N HIS A 30 8.924 -3.009 -1.680 1.00 0.00 N ATOM 415 CA HIS A 30 9.703 -1.933 -1.075 1.00 0.00 C ATOM 416 C HIS A 30 10.874 -2.476 -0.252 1.00 0.00 C ATOM 417 O HIS A 30 11.181 -1.952 0.820 1.00 0.00 O ATOM 418 CB HIS A 30 8.807 -1.068 -0.187 1.00 0.00 C ATOM 419 CG HIS A 30 7.666 -0.414 -0.912 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.809 0.500 -1.938 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.333 -0.559 -0.729 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.577 0.872 -2.329 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.651 0.256 -1.622 1.00 0.00 N ATOM 0 H HIS A 30 8.052 -3.220 -1.194 1.00 0.00 H new ATOM 0 HA HIS A 30 10.111 -1.328 -1.884 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.405 -1.686 0.616 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.416 -0.295 0.280 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.690 0.833 -2.329 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.871 -1.209 -0.000 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.374 1.581 -3.118 1.00 0.00 H new