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 160:sc= 1.54 USER MOD Set 1.2: A 13 CYS SG : rot -41:sc= 2.03 USER MOD Set 1.3: A 15 SER OG : rot 67:sc= 1.41 USER MOD Set 1.4: A 26 HIS : no HE2:sc= -0.0342 K(o=3.5,f=1.4) USER MOD Set 1.5: A 30 HIS : no HE2:sc= -1.47 K(o=3.5,f=2.2) 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 -4.429 2.311 1.397 1.00 0.00 N ATOM 107 CA VAL A 9 -3.387 2.846 0.545 1.00 0.00 C ATOM 108 C VAL A 9 -2.029 2.634 1.201 1.00 0.00 C ATOM 109 O VAL A 9 -1.878 2.792 2.416 1.00 0.00 O ATOM 110 CB VAL A 9 -3.594 4.348 0.230 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.339 5.218 1.449 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.718 4.785 -0.931 1.00 0.00 C ATOM 0 HA VAL A 9 -3.432 2.310 -0.403 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.638 4.478 -0.057 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.494 6.265 1.188 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.027 4.937 2.247 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.313 5.077 1.788 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.882 5.844 -1.132 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.670 4.622 -0.678 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.972 4.204 -1.817 1.00 0.00 H new ATOM 122 N CYS A 10 -1.068 2.217 0.407 1.00 0.00 N ATOM 123 CA CYS A 10 0.258 1.924 0.896 1.00 0.00 C ATOM 124 C CYS A 10 0.928 3.184 1.427 1.00 0.00 C ATOM 125 O CYS A 10 0.923 4.226 0.774 1.00 0.00 O ATOM 126 CB CYS A 10 1.073 1.320 -0.235 1.00 0.00 C ATOM 127 SG CYS A 10 2.805 0.941 0.162 1.00 0.00 S ATOM 0 H CYS A 10 -1.185 2.072 -0.596 1.00 0.00 H new ATOM 0 HA CYS A 10 0.193 1.214 1.720 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.584 0.402 -0.561 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.055 2.008 -1.080 1.00 0.00 H new ATOM 0 HG CYS A 10 3.266 0.074 -0.690 1.00 0.00 H new ATOM 131 N ARG A 11 1.492 3.071 2.616 1.00 0.00 N ATOM 132 CA ARG A 11 2.172 4.188 3.251 1.00 0.00 C ATOM 133 C ARG A 11 3.481 4.522 2.539 1.00 0.00 C ATOM 134 O ARG A 11 3.926 5.671 2.557 1.00 0.00 O ATOM 135 CB ARG A 11 2.439 3.907 4.735 1.00 0.00 C ATOM 136 CG ARG A 11 3.260 2.655 4.999 1.00 0.00 C ATOM 137 CD ARG A 11 3.639 2.550 6.465 1.00 0.00 C ATOM 138 NE ARG A 11 4.414 1.346 6.756 1.00 0.00 N ATOM 139 CZ ARG A 11 4.987 1.101 7.933 1.00 0.00 C ATOM 140 NH1 ARG A 11 4.951 2.016 8.893 1.00 0.00 N ATOM 141 NH2 ARG A 11 5.608 -0.051 8.140 1.00 0.00 N ATOM 0 H ARG A 11 1.493 2.211 3.165 1.00 0.00 H new ATOM 0 HA ARG A 11 1.509 5.050 3.175 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.956 4.764 5.167 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.484 3.817 5.253 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.691 1.774 4.703 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.162 2.672 4.387 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.217 3.429 6.752 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.734 2.552 7.072 1.00 0.00 H new ATOM 0 HE ARG A 11 4.522 0.653 6.015 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.484 2.908 8.730 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.390 1.827 9.794 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.647 -0.750 7.398 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.047 -0.239 9.041 1.00 0.00 H new ATOM 152 N ILE A 12 4.143 3.505 1.995 1.00 0.00 N ATOM 153 CA ILE A 12 5.453 3.704 1.388 1.00 0.00 C ATOM 154 C ILE A 12 5.317 4.348 0.013 1.00 0.00 C ATOM 155 O ILE A 12 5.896 5.406 -0.240 1.00 0.00 O ATOM 156 CB ILE A 12 6.233 2.384 1.245 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.335 1.656 2.593 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.622 2.665 0.692 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.073 2.438 3.657 1.00 0.00 C ATOM 0 H ILE A 12 3.798 2.546 1.962 1.00 0.00 H new ATOM 0 HA ILE A 12 6.008 4.363 2.055 1.00 0.00 H new ATOM 0 HB ILE A 12 5.694 1.737 0.553 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.330 1.433 2.951 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.839 0.701 2.442 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.170 1.728 0.592 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.535 3.140 -0.285 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.157 3.328 1.372 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.103 1.858 4.579 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.090 2.639 3.321 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.558 3.381 3.838 1.00 0.00 H new ATOM 170 N CYS A 13 4.432 3.806 -0.817 1.00 0.00 N ATOM 171 CA CYS A 13 4.112 4.461 -2.069 1.00 0.00 C ATOM 172 C CYS A 13 2.743 5.143 -1.951 1.00 0.00 C ATOM 173 O CYS A 13 2.520 5.911 -1.016 1.00 0.00 O ATOM 174 CB CYS A 13 4.212 3.497 -3.277 1.00 0.00 C ATOM 175 SG CYS A 13 3.041 2.092 -3.323 1.00 0.00 S ATOM 0 H CYS A 13 3.935 2.932 -0.646 1.00 0.00 H new ATOM 0 HA CYS A 13 4.856 5.233 -2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.076 4.081 -4.187 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.224 3.094 -3.305 1.00 0.00 H new ATOM 0 HG CYS A 13 2.924 1.585 -2.132 1.00 0.00 H new ATOM 179 N LEU A 14 1.813 4.774 -2.819 1.00 0.00 N ATOM 180 CA LEU A 14 0.430 5.245 -2.752 1.00 0.00 C ATOM 181 C LEU A 14 -0.478 4.322 -3.543 1.00 0.00 C ATOM 182 O LEU A 14 -1.478 4.756 -4.117 1.00 0.00 O ATOM 183 CB LEU A 14 0.279 6.677 -3.286 1.00 0.00 C ATOM 184 CG LEU A 14 0.752 7.793 -2.358 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.619 9.139 -3.040 1.00 0.00 C ATOM 186 CD2 LEU A 14 -0.055 7.781 -1.070 1.00 0.00 C ATOM 0 H LEU A 14 1.993 4.137 -3.595 1.00 0.00 H new ATOM 0 HA LEU A 14 0.144 5.243 -1.700 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.830 6.754 -4.223 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.772 6.847 -3.519 1.00 0.00 H new ATOM 0 HG LEU A 14 1.802 7.624 -2.120 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.960 9.924 -2.365 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.226 9.150 -3.945 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.425 9.313 -3.301 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.291 8.581 -0.416 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.110 7.931 -1.300 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.074 6.822 -0.569 1.00 0.00 H new ATOM 197 N SER A 15 -0.183 3.034 -3.487 1.00 0.00 N ATOM 198 CA SER A 15 -1.041 2.042 -4.108 1.00 0.00 C ATOM 199 C SER A 15 -2.185 1.691 -3.152 1.00 0.00 C ATOM 200 O SER A 15 -1.940 1.303 -2.012 1.00 0.00 O ATOM 201 CB SER A 15 -0.220 0.797 -4.458 1.00 0.00 C ATOM 202 OG SER A 15 0.897 1.127 -5.268 1.00 0.00 O ATOM 0 H SER A 15 0.640 2.653 -3.020 1.00 0.00 H new ATOM 0 HA SER A 15 -1.466 2.442 -5.028 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.122 0.315 -3.542 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.851 0.078 -4.980 1.00 0.00 H new ATOM 0 HG SER A 15 1.531 1.664 -4.748 1.00 0.00 H new ATOM 207 N ALA A 16 -3.425 1.815 -3.611 1.00 0.00 N ATOM 208 CA ALA A 16 -4.577 1.486 -2.772 1.00 0.00 C ATOM 209 C ALA A 16 -5.049 0.059 -3.036 1.00 0.00 C ATOM 210 O ALA A 16 -5.197 -0.346 -4.190 1.00 0.00 O ATOM 211 CB ALA A 16 -5.707 2.478 -2.995 1.00 0.00 C ATOM 0 H ALA A 16 -3.660 2.137 -4.550 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.268 1.553 -1.729 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.553 2.214 -2.361 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.365 3.482 -2.744 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.014 2.450 -4.040 1.00 0.00 H new ATOM 217 N PHE A 17 -5.264 -0.709 -1.976 1.00 0.00 N ATOM 218 CA PHE A 17 -5.690 -2.096 -2.120 1.00 0.00 C ATOM 219 C PHE A 17 -7.010 -2.341 -1.407 1.00 0.00 C ATOM 220 O PHE A 17 -7.323 -1.681 -0.428 1.00 0.00 O ATOM 221 CB PHE A 17 -4.635 -3.080 -1.595 1.00 0.00 C ATOM 222 CG PHE A 17 -3.303 -2.976 -2.283 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.455 -1.911 -2.038 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.917 -3.937 -3.202 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.245 -1.811 -2.695 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.709 -3.843 -3.858 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.872 -2.778 -3.607 1.00 0.00 C ATOM 0 H PHE A 17 -5.151 -0.398 -1.011 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.820 -2.271 -3.188 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.495 -2.910 -0.527 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.013 -4.096 -1.709 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.742 -1.151 -1.326 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.571 -4.771 -3.407 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.590 -0.976 -2.495 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.419 -4.603 -4.568 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.074 -2.700 -4.122 1.00 0.00 H new ATOM 236 N THR A 18 -7.794 -3.269 -1.931 1.00 0.00 N ATOM 237 CA THR A 18 -9.096 -3.591 -1.369 1.00 0.00 C ATOM 238 C THR A 18 -8.984 -4.298 -0.016 1.00 0.00 C ATOM 239 O THR A 18 -9.886 -4.218 0.816 1.00 0.00 O ATOM 240 CB THR A 18 -9.896 -4.479 -2.328 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.132 -5.649 -2.649 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.243 -3.729 -3.605 1.00 0.00 C ATOM 0 H THR A 18 -7.548 -3.818 -2.754 1.00 0.00 H new ATOM 0 HA THR A 18 -9.612 -2.643 -1.221 1.00 0.00 H new ATOM 0 HB THR A 18 -10.825 -4.767 -1.836 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.645 -6.217 -3.261 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.811 -4.382 -4.268 1.00 0.00 H new ATOM 0 HG22 THR A 18 -10.842 -2.852 -3.360 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.326 -3.415 -4.103 1.00 0.00 H new ATOM 250 N THR A 19 -7.960 -5.114 0.133 1.00 0.00 N ATOM 251 CA THR A 19 -7.840 -5.965 1.303 1.00 0.00 C ATOM 252 C THR A 19 -6.436 -5.907 1.869 1.00 0.00 C ATOM 253 O THR A 19 -5.466 -5.737 1.125 1.00 0.00 O ATOM 254 CB THR A 19 -8.175 -7.438 0.982 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.266 -7.949 0.003 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.601 -7.584 0.474 1.00 0.00 C ATOM 0 H THR A 19 -7.199 -5.207 -0.540 1.00 0.00 H new ATOM 0 HA THR A 19 -8.556 -5.589 2.034 1.00 0.00 H new ATOM 0 HB THR A 19 -8.078 -8.008 1.906 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.486 -8.884 -0.192 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.805 -8.633 0.257 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.296 -7.229 1.235 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.726 -6.995 -0.435 1.00 0.00 H new ATOM 346 N HIS A 26 2.004 -7.024 -1.275 1.00 0.00 N ATOM 347 CA HIS A 26 2.586 -5.840 -1.893 1.00 0.00 C ATOM 348 C HIS A 26 3.826 -5.351 -1.148 1.00 0.00 C ATOM 349 O HIS A 26 4.755 -4.844 -1.767 1.00 0.00 O ATOM 350 CB HIS A 26 1.552 -4.708 -1.906 1.00 0.00 C ATOM 351 CG HIS A 26 2.111 -3.379 -2.332 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.446 -3.051 -3.630 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.470 -2.313 -1.574 1.00 0.00 C ATOM 354 CE1 HIS A 26 2.989 -1.820 -3.611 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.022 -1.335 -2.383 1.00 0.00 N ATOM 0 HA HIS A 26 2.880 -6.116 -2.906 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.737 -4.981 -2.577 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.124 -4.608 -0.909 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.307 -3.636 -4.454 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.344 -2.239 -0.504 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.350 -1.298 -4.485 1.00 0.00 H new ATOM 362 N LEU A 27 3.698 -5.250 0.168 1.00 0.00 N ATOM 363 CA LEU A 27 4.660 -4.513 0.984 1.00 0.00 C ATOM 364 C LEU A 27 6.117 -4.893 0.704 1.00 0.00 C ATOM 365 O LEU A 27 7.004 -4.036 0.767 1.00 0.00 O ATOM 366 CB LEU A 27 4.352 -4.709 2.467 1.00 0.00 C ATOM 367 CG LEU A 27 5.222 -3.887 3.416 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.044 -2.401 3.136 1.00 0.00 C ATOM 369 CD2 LEU A 27 4.883 -4.208 4.862 1.00 0.00 C ATOM 0 H LEU A 27 2.934 -5.671 0.698 1.00 0.00 H new ATOM 0 HA LEU A 27 4.551 -3.464 0.710 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.307 -4.455 2.643 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.469 -5.765 2.712 1.00 0.00 H new ATOM 0 HG LEU A 27 6.267 -4.147 3.248 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.669 -1.825 3.818 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.336 -2.187 2.108 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.999 -2.126 3.281 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.512 -3.613 5.524 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.835 -3.974 5.051 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.058 -5.267 5.050 1.00 0.00 H new ATOM 380 N LYS A 28 6.375 -6.178 0.484 1.00 0.00 N ATOM 381 CA LYS A 28 7.741 -6.656 0.307 1.00 0.00 C ATOM 382 C LYS A 28 8.481 -5.925 -0.810 1.00 0.00 C ATOM 383 O LYS A 28 9.698 -5.826 -0.759 1.00 0.00 O ATOM 384 CB LYS A 28 7.798 -8.160 0.048 1.00 0.00 C ATOM 385 CG LYS A 28 7.028 -8.618 -1.175 1.00 0.00 C ATOM 386 CD LYS A 28 7.435 -10.028 -1.568 1.00 0.00 C ATOM 387 CE LYS A 28 7.269 -11.010 -0.422 1.00 0.00 C ATOM 388 NZ LYS A 28 7.822 -12.346 -0.763 1.00 0.00 N ATOM 0 H LYS A 28 5.660 -6.903 0.424 1.00 0.00 H new ATOM 0 HA LYS A 28 8.243 -6.441 1.250 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.841 -8.457 -0.063 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.409 -8.681 0.923 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.958 -8.587 -0.970 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.214 -7.936 -2.005 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.833 -10.356 -2.416 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.474 -10.027 -1.896 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.771 -10.623 0.465 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.212 -11.105 -0.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.692 -12.991 0.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.326 -12.725 -1.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.836 -12.258 -0.975 1.00 0.00 H new ATOM 398 N VAL A 29 7.766 -5.487 -1.849 1.00 0.00 N ATOM 399 CA VAL A 29 8.405 -4.851 -3.010 1.00 0.00 C ATOM 400 C VAL A 29 9.334 -3.711 -2.591 1.00 0.00 C ATOM 401 O VAL A 29 10.347 -3.445 -3.241 1.00 0.00 O ATOM 402 CB VAL A 29 7.377 -4.303 -4.031 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.473 -5.415 -4.540 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.554 -3.164 -3.445 1.00 0.00 C ATOM 0 H VAL A 29 6.751 -5.559 -1.913 1.00 0.00 H new ATOM 0 HA VAL A 29 8.986 -5.640 -3.489 1.00 0.00 H new ATOM 0 HB VAL A 29 7.938 -3.902 -4.875 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.760 -5.005 -5.255 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.077 -6.180 -5.027 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.933 -5.857 -3.703 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.844 -2.806 -4.191 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.011 -3.520 -2.570 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.216 -2.349 -3.154 1.00 0.00 H new ATOM 414 N HIS A 30 8.963 -3.019 -1.523 1.00 0.00 N ATOM 415 CA HIS A 30 9.736 -1.892 -1.038 1.00 0.00 C ATOM 416 C HIS A 30 10.942 -2.359 -0.243 1.00 0.00 C ATOM 417 O HIS A 30 12.050 -1.854 -0.413 1.00 0.00 O ATOM 418 CB HIS A 30 8.859 -0.999 -0.167 1.00 0.00 C ATOM 419 CG HIS A 30 7.706 -0.381 -0.903 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.843 0.475 -1.976 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.372 -0.498 -0.689 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.607 0.845 -2.365 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.685 0.282 -1.610 1.00 0.00 N ATOM 0 H HIS A 30 8.127 -3.222 -0.976 1.00 0.00 H new ATOM 0 HA HIS A 30 10.091 -1.327 -1.899 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.473 -1.586 0.667 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.474 -0.206 0.259 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.722 0.774 -2.399 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.915 -1.104 0.079 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.399 1.514 -3.187 1.00 0.00 H new