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 152:sc= 2.47 USER MOD Set 1.2: A 13 CYS SG : rot -33:sc= 2.19 USER MOD Set 1.3: A 15 SER OG : rot 107:sc= 1.36 USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.387 K(o=4.4,f=1.4) USER MOD Set 1.5: A 30 HIS : no HE2:sc= -2.04 K(o=4.4,f=2.3) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0691 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 139:sc= -2.55! (180deg=-5.09!) USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 9 -4.400 2.024 1.564 1.00 0.00 N ATOM 107 CA VAL A 9 -3.348 2.546 0.704 1.00 0.00 C ATOM 108 C VAL A 9 -1.971 2.248 1.298 1.00 0.00 C ATOM 109 O VAL A 9 -1.789 2.261 2.521 1.00 0.00 O ATOM 110 CB VAL A 9 -3.499 4.068 0.476 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.136 4.850 1.726 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.670 4.524 -0.714 1.00 0.00 C ATOM 0 HA VAL A 9 -3.441 2.047 -0.260 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.547 4.269 0.253 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.252 5.917 1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.793 4.555 2.544 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.102 4.641 1.998 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.793 5.598 -0.853 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.619 4.300 -0.532 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.003 4.001 -1.611 1.00 0.00 H new ATOM 122 N CYS A 10 -1.019 1.961 0.426 1.00 0.00 N ATOM 123 CA CYS A 10 0.338 1.647 0.827 1.00 0.00 C ATOM 124 C CYS A 10 0.980 2.791 1.596 1.00 0.00 C ATOM 125 O CYS A 10 0.860 3.964 1.227 1.00 0.00 O ATOM 126 CB CYS A 10 1.173 1.326 -0.399 1.00 0.00 C ATOM 127 SG CYS A 10 2.948 1.096 -0.070 1.00 0.00 S ATOM 0 H CYS A 10 -1.168 1.940 -0.583 1.00 0.00 H new ATOM 0 HA CYS A 10 0.297 0.782 1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.782 0.419 -0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.053 2.130 -1.125 1.00 0.00 H new ATOM 0 HG CYS A 10 3.453 0.290 -0.957 1.00 0.00 H new ATOM 131 N ARG A 11 1.704 2.423 2.640 1.00 0.00 N ATOM 132 CA ARG A 11 2.429 3.380 3.452 1.00 0.00 C ATOM 133 C ARG A 11 3.578 3.991 2.663 1.00 0.00 C ATOM 134 O ARG A 11 3.915 5.160 2.847 1.00 0.00 O ATOM 135 CB ARG A 11 3.019 2.711 4.696 1.00 0.00 C ATOM 136 CG ARG A 11 2.038 1.883 5.499 1.00 0.00 C ATOM 137 CD ARG A 11 2.666 1.408 6.805 1.00 0.00 C ATOM 138 NE ARG A 11 1.783 0.515 7.558 1.00 0.00 N ATOM 139 CZ ARG A 11 1.491 -0.734 7.191 1.00 0.00 C ATOM 140 NH1 ARG A 11 2.153 -1.309 6.194 1.00 0.00 N ATOM 141 NH2 ARG A 11 0.577 -1.429 7.857 1.00 0.00 N ATOM 0 H ARG A 11 1.804 1.455 2.946 1.00 0.00 H new ATOM 0 HA ARG A 11 1.719 4.152 3.747 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.846 2.071 4.389 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.436 3.483 5.343 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.147 2.474 5.713 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.716 1.023 4.912 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.601 0.892 6.588 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.915 2.272 7.421 1.00 0.00 H new ATOM 0 HE ARG A 11 1.365 0.870 8.418 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.887 -0.796 5.706 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.927 -2.264 5.916 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.096 -1.008 8.652 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.356 -2.384 7.574 1.00 0.00 H new ATOM 152 N ILE A 12 4.293 3.142 1.938 1.00 0.00 N ATOM 153 CA ILE A 12 5.537 3.556 1.316 1.00 0.00 C ATOM 154 C ILE A 12 5.295 4.336 0.032 1.00 0.00 C ATOM 155 O ILE A 12 5.729 5.484 -0.089 1.00 0.00 O ATOM 156 CB ILE A 12 6.448 2.353 1.019 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.681 1.528 2.282 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.775 2.830 0.450 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.321 2.306 3.408 1.00 0.00 C ATOM 0 H ILE A 12 4.033 2.170 1.768 1.00 0.00 H new ATOM 0 HA ILE A 12 6.036 4.209 2.032 1.00 0.00 H new ATOM 0 HB ILE A 12 5.954 1.720 0.282 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.727 1.128 2.625 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.314 0.675 2.036 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.412 1.970 0.243 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.598 3.381 -0.474 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.267 3.481 1.172 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.455 1.654 4.271 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.291 2.683 3.084 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.679 3.143 3.682 1.00 0.00 H new ATOM 170 N CYS A 13 4.481 3.788 -0.859 1.00 0.00 N ATOM 171 CA CYS A 13 4.073 4.546 -2.021 1.00 0.00 C ATOM 172 C CYS A 13 2.681 5.131 -1.778 1.00 0.00 C ATOM 173 O CYS A 13 2.445 5.750 -0.741 1.00 0.00 O ATOM 174 CB CYS A 13 4.184 3.730 -3.340 1.00 0.00 C ATOM 175 SG CYS A 13 3.130 2.239 -3.520 1.00 0.00 S ATOM 0 H CYS A 13 4.100 2.844 -0.799 1.00 0.00 H new ATOM 0 HA CYS A 13 4.766 5.375 -2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.957 4.401 -4.168 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.223 3.421 -3.455 1.00 0.00 H new ATOM 0 HG CYS A 13 2.974 1.675 -2.359 1.00 0.00 H new ATOM 179 N LEU A 14 1.753 4.842 -2.668 1.00 0.00 N ATOM 180 CA LEU A 14 0.355 5.240 -2.510 1.00 0.00 C ATOM 181 C LEU A 14 -0.529 4.366 -3.372 1.00 0.00 C ATOM 182 O LEU A 14 -1.573 4.803 -3.858 1.00 0.00 O ATOM 183 CB LEU A 14 0.120 6.711 -2.886 1.00 0.00 C ATOM 184 CG LEU A 14 0.599 7.749 -1.871 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.355 9.150 -2.403 1.00 0.00 C ATOM 186 CD2 LEU A 14 -0.117 7.561 -0.540 1.00 0.00 C ATOM 0 H LEU A 14 1.940 4.323 -3.526 1.00 0.00 H new ATOM 0 HA LEU A 14 0.105 5.117 -1.456 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.617 6.906 -3.836 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.948 6.857 -3.049 1.00 0.00 H new ATOM 0 HG LEU A 14 1.669 7.613 -1.712 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.700 9.882 -1.672 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.901 9.285 -3.337 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.711 9.291 -2.582 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.235 8.308 0.171 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.191 7.677 -0.685 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.091 6.564 -0.152 1.00 0.00 H new ATOM 197 N SER A 15 -0.158 3.104 -3.476 1.00 0.00 N ATOM 198 CA SER A 15 -0.976 2.139 -4.178 1.00 0.00 C ATOM 199 C SER A 15 -2.101 1.662 -3.263 1.00 0.00 C ATOM 200 O SER A 15 -1.846 1.178 -2.161 1.00 0.00 O ATOM 201 CB SER A 15 -0.106 0.967 -4.632 1.00 0.00 C ATOM 202 OG SER A 15 0.978 1.424 -5.430 1.00 0.00 O ATOM 0 H SER A 15 0.704 2.725 -3.083 1.00 0.00 H new ATOM 0 HA SER A 15 -1.421 2.600 -5.060 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.276 0.433 -3.762 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.709 0.259 -5.200 1.00 0.00 H new ATOM 0 HG SER A 15 1.811 1.358 -4.918 1.00 0.00 H new ATOM 207 N ALA A 16 -3.338 1.808 -3.707 1.00 0.00 N ATOM 208 CA ALA A 16 -4.479 1.383 -2.914 1.00 0.00 C ATOM 209 C ALA A 16 -4.860 -0.057 -3.244 1.00 0.00 C ATOM 210 O ALA A 16 -4.936 -0.433 -4.416 1.00 0.00 O ATOM 211 CB ALA A 16 -5.658 2.319 -3.129 1.00 0.00 C ATOM 0 H ALA A 16 -3.578 2.217 -4.610 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.200 1.425 -1.861 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.503 1.984 -2.527 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.379 3.330 -2.832 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.939 2.315 -4.182 1.00 0.00 H new ATOM 217 N PHE A 17 -5.125 -0.850 -2.216 1.00 0.00 N ATOM 218 CA PHE A 17 -5.533 -2.237 -2.400 1.00 0.00 C ATOM 219 C PHE A 17 -6.792 -2.502 -1.597 1.00 0.00 C ATOM 220 O PHE A 17 -6.979 -1.918 -0.538 1.00 0.00 O ATOM 221 CB PHE A 17 -4.443 -3.228 -1.966 1.00 0.00 C ATOM 222 CG PHE A 17 -3.135 -3.088 -2.698 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.335 -1.970 -2.529 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.699 -4.093 -3.544 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.132 -1.856 -3.193 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.494 -3.985 -4.208 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.712 -2.862 -4.034 1.00 0.00 C ATOM 0 H PHE A 17 -5.065 -0.556 -1.241 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.714 -2.386 -3.464 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.261 -3.102 -0.899 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.816 -4.242 -2.108 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.657 -1.178 -1.869 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.309 -4.973 -3.686 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.519 -0.978 -3.053 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.164 -4.778 -4.863 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.229 -2.772 -4.557 1.00 0.00 H new ATOM 236 N THR A 18 -7.686 -3.317 -2.133 1.00 0.00 N ATOM 237 CA THR A 18 -8.956 -3.579 -1.474 1.00 0.00 C ATOM 238 C THR A 18 -8.765 -4.276 -0.127 1.00 0.00 C ATOM 239 O THR A 18 -9.215 -3.790 0.898 1.00 0.00 O ATOM 240 CB THR A 18 -9.864 -4.441 -2.366 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.159 -5.624 -2.777 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.323 -3.658 -3.587 1.00 0.00 C ATOM 0 H THR A 18 -7.557 -3.807 -3.018 1.00 0.00 H new ATOM 0 HA THR A 18 -9.427 -2.612 -1.298 1.00 0.00 H new ATOM 0 HB THR A 18 -10.745 -4.726 -1.791 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.741 -6.172 -3.344 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.964 -4.288 -4.203 1.00 0.00 H new ATOM 0 HG22 THR A 18 -10.880 -2.777 -3.266 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.454 -3.347 -4.167 1.00 0.00 H new ATOM 250 N THR A 19 -8.140 -5.436 -0.136 1.00 0.00 N ATOM 251 CA THR A 19 -7.954 -6.199 1.085 1.00 0.00 C ATOM 252 C THR A 19 -6.585 -5.955 1.697 1.00 0.00 C ATOM 253 O THR A 19 -5.589 -5.801 0.978 1.00 0.00 O ATOM 254 CB THR A 19 -8.145 -7.711 0.847 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.188 -8.192 -0.104 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.550 -8.002 0.345 1.00 0.00 C ATOM 0 H THR A 19 -7.752 -5.872 -0.973 1.00 0.00 H new ATOM 0 HA THR A 19 -8.717 -5.853 1.782 1.00 0.00 H new ATOM 0 HB THR A 19 -7.995 -8.224 1.797 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.320 -9.153 -0.244 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.664 -9.074 0.183 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.277 -7.667 1.085 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.718 -7.474 -0.594 1.00 0.00 H new ATOM 346 N HIS A 26 2.030 -6.698 -0.857 1.00 0.00 N ATOM 347 CA HIS A 26 2.609 -5.632 -1.670 1.00 0.00 C ATOM 348 C HIS A 26 3.913 -5.110 -1.068 1.00 0.00 C ATOM 349 O HIS A 26 4.843 -4.775 -1.795 1.00 0.00 O ATOM 350 CB HIS A 26 1.601 -4.483 -1.792 1.00 0.00 C ATOM 351 CG HIS A 26 2.187 -3.210 -2.322 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.558 -2.991 -3.632 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.541 -2.097 -1.644 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.124 -1.770 -3.695 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.129 -1.194 -2.508 1.00 0.00 N ATOM 0 HA HIS A 26 2.836 -6.040 -2.655 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.787 -4.796 -2.446 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.166 -4.290 -0.811 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.428 -3.636 -4.411 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.388 -1.937 -0.587 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.520 -1.323 -4.595 1.00 0.00 H new ATOM 362 N LEU A 27 3.928 -4.955 0.250 1.00 0.00 N ATOM 363 CA LEU A 27 5.058 -4.366 0.960 1.00 0.00 C ATOM 364 C LEU A 27 6.410 -4.938 0.540 1.00 0.00 C ATOM 365 O LEU A 27 7.417 -4.227 0.593 1.00 0.00 O ATOM 366 CB LEU A 27 4.877 -4.507 2.469 1.00 0.00 C ATOM 367 CG LEU A 27 4.115 -3.369 3.164 1.00 0.00 C ATOM 368 CD1 LEU A 27 4.823 -2.042 2.934 1.00 0.00 C ATOM 369 CD2 LEU A 27 2.678 -3.289 2.685 1.00 0.00 C ATOM 0 H LEU A 27 3.158 -5.234 0.857 1.00 0.00 H new ATOM 0 HA LEU A 27 5.067 -3.311 0.685 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.353 -5.442 2.666 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.863 -4.591 2.927 1.00 0.00 H new ATOM 0 HG LEU A 27 4.099 -3.583 4.233 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.272 -1.244 3.432 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.833 -2.093 3.340 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.872 -1.836 1.865 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.169 -2.473 3.197 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.662 -3.108 1.610 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.169 -4.228 2.903 1.00 0.00 H new ATOM 380 N LYS A 28 6.447 -6.215 0.162 1.00 0.00 N ATOM 381 CA LYS A 28 7.703 -6.858 -0.218 1.00 0.00 C ATOM 382 C LYS A 28 8.436 -6.070 -1.306 1.00 0.00 C ATOM 383 O LYS A 28 9.652 -6.048 -1.325 1.00 0.00 O ATOM 384 CB LYS A 28 7.491 -8.305 -0.688 1.00 0.00 C ATOM 385 CG LYS A 28 6.649 -8.438 -1.946 1.00 0.00 C ATOM 386 CD LYS A 28 6.545 -9.880 -2.439 1.00 0.00 C ATOM 387 CE LYS A 28 7.867 -10.429 -2.983 1.00 0.00 C ATOM 388 NZ LYS A 28 8.907 -10.627 -1.932 1.00 0.00 N ATOM 0 H LYS A 28 5.628 -6.821 0.111 1.00 0.00 H new ATOM 0 HA LYS A 28 8.319 -6.873 0.681 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.464 -8.763 -0.866 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.016 -8.869 0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.648 -8.053 -1.750 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.080 -7.820 -2.733 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.206 -10.514 -1.620 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.787 -9.936 -3.220 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.679 -11.380 -3.480 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.252 -9.745 -3.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.411 -11.520 -2.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.583 -9.837 -1.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.453 -10.662 -0.997 1.00 0.00 H new ATOM 398 N VAL A 29 7.706 -5.478 -2.244 1.00 0.00 N ATOM 399 CA VAL A 29 8.344 -4.772 -3.354 1.00 0.00 C ATOM 400 C VAL A 29 9.320 -3.699 -2.852 1.00 0.00 C ATOM 401 O VAL A 29 10.411 -3.532 -3.398 1.00 0.00 O ATOM 402 CB VAL A 29 7.312 -4.137 -4.320 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.393 -5.201 -4.899 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.499 -3.043 -3.644 1.00 0.00 C ATOM 0 H VAL A 29 6.686 -5.471 -2.261 1.00 0.00 H new ATOM 0 HA VAL A 29 8.904 -5.524 -3.910 1.00 0.00 H new ATOM 0 HB VAL A 29 7.872 -3.675 -5.133 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.676 -4.734 -5.574 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.985 -5.933 -5.448 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.858 -5.699 -4.090 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.788 -2.625 -4.357 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.958 -3.463 -2.796 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.167 -2.256 -3.294 1.00 0.00 H new ATOM 414 N HIS A 30 8.929 -2.978 -1.807 1.00 0.00 N ATOM 415 CA HIS A 30 9.774 -1.931 -1.249 1.00 0.00 C ATOM 416 C HIS A 30 10.881 -2.522 -0.376 1.00 0.00 C ATOM 417 O HIS A 30 12.061 -2.221 -0.560 1.00 0.00 O ATOM 418 CB HIS A 30 8.935 -0.956 -0.414 1.00 0.00 C ATOM 419 CG HIS A 30 7.803 -0.301 -1.151 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.950 0.541 -2.235 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.472 -0.364 -0.909 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.721 0.960 -2.599 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.795 0.435 -1.820 1.00 0.00 N ATOM 0 H HIS A 30 8.035 -3.099 -1.331 1.00 0.00 H new ATOM 0 HA HIS A 30 10.232 -1.397 -2.082 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.528 -1.492 0.443 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.591 -0.179 -0.022 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.830 0.800 -2.681 1.00 0.00 H new ATOM 0 HD2 HIS A 30 6.008 -0.947 -0.127 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.522 1.635 -3.418 1.00 0.00 H new