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= 2.22 USER MOD Set 1.2: A 13 CYS SG : rot -38:sc= 1.84 USER MOD Set 1.3: A 15 SER OG : rot 61:sc= 1.42 USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.353 K(o=3.4,f=1.5) USER MOD Set 1.5: A 30 HIS : no HE2:sc= -2.43 K(o=3.4,f=2) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0022 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -169:sc= -0.0109 (180deg=-0.147) USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 9 -4.433 1.877 1.537 1.00 0.00 N ATOM 107 CA VAL A 9 -3.420 2.434 0.676 1.00 0.00 C ATOM 108 C VAL A 9 -2.041 2.180 1.268 1.00 0.00 C ATOM 109 O VAL A 9 -1.872 2.160 2.490 1.00 0.00 O ATOM 110 CB VAL A 9 -3.642 3.945 0.491 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.208 4.729 1.718 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.956 4.458 -0.765 1.00 0.00 C ATOM 0 HA VAL A 9 -3.486 1.951 -0.299 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.714 4.102 0.367 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.380 5.792 1.550 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.785 4.400 2.583 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.148 4.558 1.903 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.133 5.529 -0.865 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.884 4.273 -0.696 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.358 3.941 -1.636 1.00 0.00 H new ATOM 122 N CYS A 10 -1.081 1.917 0.401 1.00 0.00 N ATOM 123 CA CYS A 10 0.267 1.606 0.821 1.00 0.00 C ATOM 124 C CYS A 10 0.884 2.780 1.562 1.00 0.00 C ATOM 125 O CYS A 10 0.775 3.930 1.135 1.00 0.00 O ATOM 126 CB CYS A 10 1.115 1.250 -0.390 1.00 0.00 C ATOM 127 SG CYS A 10 2.854 0.851 -0.030 1.00 0.00 S ATOM 0 H CYS A 10 -1.216 1.914 -0.610 1.00 0.00 H new ATOM 0 HA CYS A 10 0.231 0.753 1.499 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.660 0.397 -0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.088 2.085 -1.090 1.00 0.00 H new ATOM 0 HG CYS A 10 3.305 0.026 -0.928 1.00 0.00 H new ATOM 131 N ARG A 11 1.539 2.474 2.661 1.00 0.00 N ATOM 132 CA ARG A 11 2.201 3.484 3.456 1.00 0.00 C ATOM 133 C ARG A 11 3.510 3.931 2.805 1.00 0.00 C ATOM 134 O ARG A 11 3.927 5.077 2.974 1.00 0.00 O ATOM 135 CB ARG A 11 2.416 2.988 4.890 1.00 0.00 C ATOM 136 CG ARG A 11 3.211 1.697 5.003 1.00 0.00 C ATOM 137 CD ARG A 11 3.265 1.218 6.447 1.00 0.00 C ATOM 138 NE ARG A 11 3.910 2.193 7.330 1.00 0.00 N ATOM 139 CZ ARG A 11 5.208 2.505 7.288 1.00 0.00 C ATOM 140 NH1 ARG A 11 6.053 1.770 6.576 1.00 0.00 N ATOM 141 NH2 ARG A 11 5.670 3.516 8.007 1.00 0.00 N ATOM 0 H ARG A 11 1.627 1.526 3.026 1.00 0.00 H new ATOM 0 HA ARG A 11 1.554 4.360 3.504 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.929 3.766 5.456 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.443 2.842 5.359 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.756 0.929 4.377 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.223 1.854 4.630 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.253 1.023 6.801 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.807 0.273 6.495 1.00 0.00 H new ATOM 0 HE ARG A 11 3.329 2.665 8.023 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.712 0.961 6.056 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.043 2.014 6.548 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.035 4.057 8.593 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.661 3.754 7.975 1.00 0.00 H new ATOM 152 N ILE A 12 4.168 3.027 2.082 1.00 0.00 N ATOM 153 CA ILE A 12 5.438 3.359 1.445 1.00 0.00 C ATOM 154 C ILE A 12 5.228 4.143 0.155 1.00 0.00 C ATOM 155 O ILE A 12 5.695 5.276 0.037 1.00 0.00 O ATOM 156 CB ILE A 12 6.285 2.111 1.140 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.509 1.281 2.407 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.621 2.537 0.549 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.224 2.031 3.508 1.00 0.00 C ATOM 0 H ILE A 12 3.847 2.072 1.925 1.00 0.00 H new ATOM 0 HA ILE A 12 5.978 3.977 2.162 1.00 0.00 H new ATOM 0 HB ILE A 12 5.750 1.491 0.420 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.544 0.938 2.781 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.086 0.392 2.151 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.222 1.653 0.333 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.450 3.094 -0.372 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.150 3.169 1.263 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.346 1.379 4.373 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.204 2.351 3.153 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.638 2.905 3.793 1.00 0.00 H new ATOM 170 N CYS A 13 4.427 3.604 -0.763 1.00 0.00 N ATOM 171 CA CYS A 13 4.075 4.361 -1.953 1.00 0.00 C ATOM 172 C CYS A 13 2.698 4.994 -1.760 1.00 0.00 C ATOM 173 O CYS A 13 2.458 5.641 -0.740 1.00 0.00 O ATOM 174 CB CYS A 13 4.189 3.525 -3.258 1.00 0.00 C ATOM 175 SG CYS A 13 3.076 2.085 -3.448 1.00 0.00 S ATOM 0 H CYS A 13 4.021 2.670 -0.706 1.00 0.00 H new ATOM 0 HA CYS A 13 4.803 5.162 -2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.017 4.195 -4.101 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.216 3.168 -3.338 1.00 0.00 H new ATOM 0 HG CYS A 13 2.945 1.484 -2.303 1.00 0.00 H new ATOM 179 N LEU A 14 1.788 4.727 -2.676 1.00 0.00 N ATOM 180 CA LEU A 14 0.406 5.181 -2.564 1.00 0.00 C ATOM 181 C LEU A 14 -0.494 4.303 -3.412 1.00 0.00 C ATOM 182 O LEU A 14 -1.505 4.756 -3.949 1.00 0.00 O ATOM 183 CB LEU A 14 0.251 6.650 -2.996 1.00 0.00 C ATOM 184 CG LEU A 14 0.792 7.698 -2.020 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.689 9.089 -2.620 1.00 0.00 C ATOM 186 CD2 LEU A 14 0.023 7.638 -0.709 1.00 0.00 C ATOM 0 H LEU A 14 1.981 4.189 -3.521 1.00 0.00 H new ATOM 0 HA LEU A 14 0.117 5.107 -1.516 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.754 6.781 -3.954 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.808 6.849 -3.162 1.00 0.00 H new ATOM 0 HG LEU A 14 1.842 7.480 -1.826 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.078 9.820 -1.912 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.269 9.132 -3.542 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.355 9.315 -2.838 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.416 8.388 -0.022 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.032 7.836 -0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.134 6.648 -0.267 1.00 0.00 H new ATOM 197 N SER A 15 -0.179 3.023 -3.445 1.00 0.00 N ATOM 198 CA SER A 15 -1.019 2.063 -4.124 1.00 0.00 C ATOM 199 C SER A 15 -2.199 1.687 -3.232 1.00 0.00 C ATOM 200 O SER A 15 -2.009 1.222 -2.108 1.00 0.00 O ATOM 201 CB SER A 15 -0.198 0.827 -4.484 1.00 0.00 C ATOM 202 OG SER A 15 0.932 1.177 -5.268 1.00 0.00 O ATOM 0 H SER A 15 0.653 2.626 -3.009 1.00 0.00 H new ATOM 0 HA SER A 15 -1.407 2.502 -5.043 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.128 0.325 -3.573 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.820 0.120 -5.032 1.00 0.00 H new ATOM 0 HG SER A 15 1.512 1.779 -4.756 1.00 0.00 H new ATOM 207 N ALA A 16 -3.409 1.878 -3.732 1.00 0.00 N ATOM 208 CA ALA A 16 -4.606 1.535 -2.975 1.00 0.00 C ATOM 209 C ALA A 16 -5.016 0.087 -3.229 1.00 0.00 C ATOM 210 O ALA A 16 -4.922 -0.406 -4.357 1.00 0.00 O ATOM 211 CB ALA A 16 -5.743 2.493 -3.297 1.00 0.00 C ATOM 0 H ALA A 16 -3.590 2.268 -4.657 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.376 1.634 -1.914 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.626 2.217 -2.720 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.446 3.510 -3.041 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.974 2.439 -4.361 1.00 0.00 H new ATOM 217 N PHE A 17 -5.457 -0.599 -2.181 1.00 0.00 N ATOM 218 CA PHE A 17 -5.862 -1.999 -2.288 1.00 0.00 C ATOM 219 C PHE A 17 -7.148 -2.242 -1.515 1.00 0.00 C ATOM 220 O PHE A 17 -7.427 -1.565 -0.534 1.00 0.00 O ATOM 221 CB PHE A 17 -4.790 -2.968 -1.762 1.00 0.00 C ATOM 222 CG PHE A 17 -3.466 -2.908 -2.475 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.581 -1.868 -2.255 1.00 0.00 C ATOM 224 CD2 PHE A 17 -3.100 -3.917 -3.346 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.360 -1.834 -2.897 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.882 -3.891 -3.990 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.012 -2.847 -3.770 1.00 0.00 C ATOM 0 H PHE A 17 -5.544 -0.208 -1.243 1.00 0.00 H new ATOM 0 HA PHE A 17 -6.009 -2.192 -3.351 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.625 -2.762 -0.704 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.176 -3.985 -1.832 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.848 -1.074 -1.573 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.779 -4.738 -3.524 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.677 -1.017 -2.717 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.610 -4.688 -4.666 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.060 -2.820 -4.279 1.00 0.00 H new ATOM 236 N THR A 18 -7.922 -3.210 -1.968 1.00 0.00 N ATOM 237 CA THR A 18 -9.177 -3.570 -1.325 1.00 0.00 C ATOM 238 C THR A 18 -8.963 -4.172 0.066 1.00 0.00 C ATOM 239 O THR A 18 -9.822 -4.074 0.937 1.00 0.00 O ATOM 240 CB THR A 18 -9.941 -4.587 -2.183 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.063 -5.671 -2.533 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.497 -3.941 -3.444 1.00 0.00 C ATOM 0 H THR A 18 -7.701 -3.770 -2.791 1.00 0.00 H new ATOM 0 HA THR A 18 -9.751 -2.649 -1.220 1.00 0.00 H new ATOM 0 HB THR A 18 -10.783 -4.965 -1.602 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.550 -6.323 -3.080 1.00 0.00 H new ATOM 0 HG21 THR A 18 -11.033 -4.688 -4.030 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.180 -3.137 -3.170 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.677 -3.535 -4.037 1.00 0.00 H new ATOM 250 N THR A 19 -7.919 -4.973 0.201 1.00 0.00 N ATOM 251 CA THR A 19 -7.742 -5.773 1.397 1.00 0.00 C ATOM 252 C THR A 19 -6.319 -5.689 1.919 1.00 0.00 C ATOM 253 O THR A 19 -5.364 -5.577 1.140 1.00 0.00 O ATOM 254 CB THR A 19 -8.074 -7.257 1.136 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.178 -7.794 0.153 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.508 -7.430 0.657 1.00 0.00 C ATOM 0 H THR A 19 -7.186 -5.085 -0.500 1.00 0.00 H new ATOM 0 HA THR A 19 -8.428 -5.367 2.141 1.00 0.00 H new ATOM 0 HB THR A 19 -7.958 -7.794 2.078 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.394 -8.737 -0.006 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.708 -8.487 0.483 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.193 -7.051 1.415 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.651 -6.876 -0.271 1.00 0.00 H new ATOM 346 N HIS A 26 2.104 -6.998 -1.206 1.00 0.00 N ATOM 347 CA HIS A 26 2.663 -5.866 -1.946 1.00 0.00 C ATOM 348 C HIS A 26 3.912 -5.305 -1.266 1.00 0.00 C ATOM 349 O HIS A 26 4.829 -4.835 -1.935 1.00 0.00 O ATOM 350 CB HIS A 26 1.609 -4.755 -2.039 1.00 0.00 C ATOM 351 CG HIS A 26 2.149 -3.433 -2.508 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.488 -3.134 -3.811 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.503 -2.354 -1.772 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.033 -1.901 -3.815 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.058 -1.393 -2.593 1.00 0.00 N ATOM 0 HA HIS A 26 2.944 -6.220 -2.938 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.819 -5.074 -2.719 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.151 -4.621 -1.059 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.351 -3.736 -4.623 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.371 -2.259 -0.704 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.400 -1.396 -4.696 1.00 0.00 H new ATOM 362 N LEU A 27 3.824 -5.149 0.046 1.00 0.00 N ATOM 363 CA LEU A 27 4.810 -4.395 0.814 1.00 0.00 C ATOM 364 C LEU A 27 6.252 -4.840 0.541 1.00 0.00 C ATOM 365 O LEU A 27 7.174 -4.020 0.594 1.00 0.00 O ATOM 366 CB LEU A 27 4.487 -4.510 2.305 1.00 0.00 C ATOM 367 CG LEU A 27 5.336 -3.639 3.223 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.174 -2.171 2.857 1.00 0.00 C ATOM 369 CD2 LEU A 27 4.944 -3.870 4.669 1.00 0.00 C ATOM 0 H LEU A 27 3.069 -5.540 0.610 1.00 0.00 H new ATOM 0 HA LEU A 27 4.747 -3.355 0.495 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.438 -4.252 2.454 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.605 -5.551 2.607 1.00 0.00 H new ATOM 0 HG LEU A 27 6.384 -3.913 3.097 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.786 -1.561 3.521 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.492 -2.016 1.826 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.128 -1.883 2.961 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.557 -3.243 5.317 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.893 -3.616 4.806 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.100 -4.918 4.925 1.00 0.00 H new ATOM 380 N LYS A 28 6.455 -6.141 0.337 1.00 0.00 N ATOM 381 CA LYS A 28 7.798 -6.696 0.167 1.00 0.00 C ATOM 382 C LYS A 28 8.582 -6.002 -0.951 1.00 0.00 C ATOM 383 O LYS A 28 9.806 -5.941 -0.892 1.00 0.00 O ATOM 384 CB LYS A 28 7.761 -8.210 -0.083 1.00 0.00 C ATOM 385 CG LYS A 28 7.047 -8.622 -1.357 1.00 0.00 C ATOM 386 CD LYS A 28 7.141 -10.125 -1.575 1.00 0.00 C ATOM 387 CE LYS A 28 6.436 -10.560 -2.848 1.00 0.00 C ATOM 388 NZ LYS A 28 4.981 -10.272 -2.811 1.00 0.00 N ATOM 0 H LYS A 28 5.706 -6.831 0.285 1.00 0.00 H new ATOM 0 HA LYS A 28 8.318 -6.510 1.106 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.784 -8.584 -0.118 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.274 -8.693 0.764 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.000 -8.324 -1.304 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.484 -8.100 -2.208 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.189 -10.420 -1.622 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.702 -10.643 -0.722 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.884 -10.050 -3.701 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.589 -11.629 -2.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.513 -10.747 -3.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.581 -10.621 -1.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.828 -9.246 -2.882 1.00 0.00 H new ATOM 398 N VAL A 29 7.882 -5.529 -1.987 1.00 0.00 N ATOM 399 CA VAL A 29 8.536 -4.895 -3.140 1.00 0.00 C ATOM 400 C VAL A 29 9.454 -3.749 -2.708 1.00 0.00 C ATOM 401 O VAL A 29 10.493 -3.503 -3.323 1.00 0.00 O ATOM 402 CB VAL A 29 7.514 -4.355 -4.172 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.593 -5.460 -4.651 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.706 -3.191 -3.614 1.00 0.00 C ATOM 0 H VAL A 29 6.865 -5.572 -2.052 1.00 0.00 H new ATOM 0 HA VAL A 29 9.130 -5.678 -3.612 1.00 0.00 H new ATOM 0 HB VAL A 29 8.083 -3.983 -5.024 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.885 -5.056 -5.374 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.183 -6.247 -5.121 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.048 -5.873 -3.802 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.001 -2.842 -4.369 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.158 -3.519 -2.730 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.379 -2.378 -3.343 1.00 0.00 H new ATOM 414 N HIS A 30 9.042 -3.027 -1.677 1.00 0.00 N ATOM 415 CA HIS A 30 9.796 -1.884 -1.193 1.00 0.00 C ATOM 416 C HIS A 30 10.973 -2.326 -0.340 1.00 0.00 C ATOM 417 O HIS A 30 12.076 -1.788 -0.450 1.00 0.00 O ATOM 418 CB HIS A 30 8.891 -0.984 -0.356 1.00 0.00 C ATOM 419 CG HIS A 30 7.739 -0.391 -1.111 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.869 0.473 -2.177 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.406 -0.532 -0.907 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.632 0.829 -2.569 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.716 0.244 -1.825 1.00 0.00 N ATOM 0 H HIS A 30 8.184 -3.215 -1.158 1.00 0.00 H new ATOM 0 HA HIS A 30 10.172 -1.339 -2.059 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.502 -1.560 0.483 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.490 -0.175 0.063 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.746 0.786 -2.594 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.953 -1.152 -0.148 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.419 1.504 -3.385 1.00 0.00 H new