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 153:sc= 1.84 USER MOD Set 1.2: A 13 CYS SG : rot -38:sc= 2.03 USER MOD Set 1.3: A 15 SER OG : rot 100:sc= 1.42 USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.387 K(o=3.8,f=1.8) USER MOD Set 1.5: A 30 HIS : no HE2:sc= -1.83 K(o=3.8,f=2.5) 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+ 170:sc= -0.0322 (180deg=-0.19) USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 9 -4.356 2.234 1.598 1.00 0.00 N ATOM 107 CA VAL A 9 -3.414 2.766 0.651 1.00 0.00 C ATOM 108 C VAL A 9 -2.012 2.534 1.188 1.00 0.00 C ATOM 109 O VAL A 9 -1.803 2.547 2.405 1.00 0.00 O ATOM 110 CB VAL A 9 -3.654 4.266 0.426 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.162 5.099 1.600 1.00 0.00 C ATOM 112 CG2 VAL A 9 -3.038 4.733 -0.883 1.00 0.00 C ATOM 0 HA VAL A 9 -3.537 2.263 -0.308 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.732 4.415 0.356 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.350 6.154 1.402 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.691 4.800 2.505 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.092 4.940 1.736 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.225 5.799 -1.013 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.963 4.553 -0.864 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.484 4.183 -1.712 1.00 0.00 H new ATOM 122 N CYS A 10 -1.090 2.196 0.308 1.00 0.00 N ATOM 123 CA CYS A 10 0.247 1.838 0.724 1.00 0.00 C ATOM 124 C CYS A 10 0.914 2.998 1.444 1.00 0.00 C ATOM 125 O CYS A 10 0.852 4.145 1.002 1.00 0.00 O ATOM 126 CB CYS A 10 1.081 1.422 -0.475 1.00 0.00 C ATOM 127 SG CYS A 10 2.779 0.919 -0.069 1.00 0.00 S ATOM 0 H CYS A 10 -1.245 2.162 -0.700 1.00 0.00 H new ATOM 0 HA CYS A 10 0.175 0.996 1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.581 0.596 -0.981 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.120 2.252 -1.181 1.00 0.00 H new ATOM 0 HG CYS A 10 3.212 0.086 -0.968 1.00 0.00 H new ATOM 131 N ARG A 11 1.548 2.679 2.556 1.00 0.00 N ATOM 132 CA ARG A 11 2.237 3.670 3.354 1.00 0.00 C ATOM 133 C ARG A 11 3.497 4.162 2.656 1.00 0.00 C ATOM 134 O ARG A 11 3.872 5.327 2.785 1.00 0.00 O ATOM 135 CB ARG A 11 2.572 3.105 4.740 1.00 0.00 C ATOM 136 CG ARG A 11 3.367 1.811 4.722 1.00 0.00 C ATOM 137 CD ARG A 11 3.671 1.334 6.130 1.00 0.00 C ATOM 138 NE ARG A 11 4.535 2.267 6.852 1.00 0.00 N ATOM 139 CZ ARG A 11 4.886 2.124 8.130 1.00 0.00 C ATOM 140 NH1 ARG A 11 4.344 1.161 8.870 1.00 0.00 N ATOM 141 NH2 ARG A 11 5.757 2.964 8.674 1.00 0.00 N ATOM 0 H ARG A 11 1.599 1.731 2.929 1.00 0.00 H new ATOM 0 HA ARG A 11 1.571 4.524 3.478 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.135 3.854 5.296 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.642 2.937 5.283 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.806 1.044 4.189 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.299 1.961 4.177 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.738 1.206 6.678 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.151 0.356 6.085 1.00 0.00 H new ATOM 0 HE ARG A 11 4.891 3.078 6.346 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.657 0.528 8.460 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.615 1.055 9.848 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.157 3.717 8.115 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.027 2.856 9.652 1.00 0.00 H new ATOM 152 N ILE A 12 4.193 3.255 1.982 1.00 0.00 N ATOM 153 CA ILE A 12 5.455 3.602 1.353 1.00 0.00 C ATOM 154 C ILE A 12 5.232 4.322 0.025 1.00 0.00 C ATOM 155 O ILE A 12 5.679 5.457 -0.145 1.00 0.00 O ATOM 156 CB ILE A 12 6.344 2.365 1.128 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.523 1.581 2.433 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.699 2.795 0.583 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.157 2.388 3.545 1.00 0.00 C ATOM 0 H ILE A 12 3.906 2.284 1.859 1.00 0.00 H new ATOM 0 HA ILE A 12 5.970 4.274 2.039 1.00 0.00 H new ATOM 0 HB ILE A 12 5.857 1.713 0.403 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.550 1.221 2.767 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.138 0.703 2.237 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.324 1.916 0.426 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.561 3.316 -0.364 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.183 3.461 1.297 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.252 1.768 4.436 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.145 2.726 3.232 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.532 3.252 3.769 1.00 0.00 H new ATOM 170 N CYS A 13 4.435 3.730 -0.864 1.00 0.00 N ATOM 171 CA CYS A 13 4.064 4.425 -2.086 1.00 0.00 C ATOM 172 C CYS A 13 2.670 5.037 -1.934 1.00 0.00 C ATOM 173 O CYS A 13 2.427 5.775 -0.982 1.00 0.00 O ATOM 174 CB CYS A 13 4.210 3.542 -3.354 1.00 0.00 C ATOM 175 SG CYS A 13 3.104 2.094 -3.519 1.00 0.00 S ATOM 0 H CYS A 13 4.044 2.793 -0.762 1.00 0.00 H new ATOM 0 HA CYS A 13 4.772 5.240 -2.241 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.059 4.180 -4.225 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.239 3.184 -3.396 1.00 0.00 H new ATOM 0 HG CYS A 13 2.934 1.542 -2.354 1.00 0.00 H new ATOM 179 N LEU A 14 1.759 4.689 -2.829 1.00 0.00 N ATOM 180 CA LEU A 14 0.373 5.155 -2.771 1.00 0.00 C ATOM 181 C LEU A 14 -0.531 4.209 -3.542 1.00 0.00 C ATOM 182 O LEU A 14 -1.546 4.621 -4.112 1.00 0.00 O ATOM 183 CB LEU A 14 0.222 6.569 -3.352 1.00 0.00 C ATOM 184 CG LEU A 14 0.768 7.708 -2.493 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.644 9.030 -3.230 1.00 0.00 C ATOM 186 CD2 LEU A 14 0.018 7.768 -1.168 1.00 0.00 C ATOM 0 H LEU A 14 1.955 4.075 -3.619 1.00 0.00 H new ATOM 0 HA LEU A 14 0.085 5.179 -1.720 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.723 6.598 -4.320 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.836 6.754 -3.535 1.00 0.00 H new ATOM 0 HG LEU A 14 1.823 7.522 -2.291 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.037 9.833 -2.606 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.211 8.983 -4.160 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.405 9.225 -3.454 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.414 8.583 -0.562 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.042 7.938 -1.357 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.144 6.825 -0.635 1.00 0.00 H new ATOM 197 N SER A 15 -0.209 2.931 -3.488 1.00 0.00 N ATOM 198 CA SER A 15 -1.051 1.929 -4.106 1.00 0.00 C ATOM 199 C SER A 15 -2.204 1.577 -3.168 1.00 0.00 C ATOM 200 O SER A 15 -1.980 1.126 -2.047 1.00 0.00 O ATOM 201 CB SER A 15 -0.225 0.685 -4.434 1.00 0.00 C ATOM 202 OG SER A 15 0.879 1.004 -5.266 1.00 0.00 O ATOM 0 H SER A 15 0.624 2.565 -3.026 1.00 0.00 H new ATOM 0 HA SER A 15 -1.463 2.324 -5.034 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.132 0.229 -3.511 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.856 -0.053 -4.930 1.00 0.00 H new ATOM 0 HG SER A 15 1.692 1.067 -4.722 1.00 0.00 H new ATOM 207 N ALA A 16 -3.430 1.760 -3.629 1.00 0.00 N ATOM 208 CA ALA A 16 -4.601 1.426 -2.830 1.00 0.00 C ATOM 209 C ALA A 16 -4.976 -0.038 -3.027 1.00 0.00 C ATOM 210 O ALA A 16 -4.962 -0.538 -4.152 1.00 0.00 O ATOM 211 CB ALA A 16 -5.772 2.329 -3.186 1.00 0.00 C ATOM 0 H ALA A 16 -3.642 2.138 -4.552 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.357 1.584 -1.780 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.636 2.062 -2.577 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.501 3.368 -2.996 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.019 2.206 -4.240 1.00 0.00 H new ATOM 217 N PHE A 17 -5.341 -0.722 -1.948 1.00 0.00 N ATOM 218 CA PHE A 17 -5.750 -2.120 -2.046 1.00 0.00 C ATOM 219 C PHE A 17 -7.049 -2.360 -1.296 1.00 0.00 C ATOM 220 O PHE A 17 -7.281 -1.790 -0.232 1.00 0.00 O ATOM 221 CB PHE A 17 -4.677 -3.087 -1.518 1.00 0.00 C ATOM 222 CG PHE A 17 -3.354 -3.015 -2.233 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.483 -1.963 -2.013 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.990 -4.000 -3.139 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.273 -1.898 -2.677 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.783 -3.940 -3.807 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.923 -2.887 -3.576 1.00 0.00 C ATOM 0 H PHE A 17 -5.362 -0.337 -1.004 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.894 -2.321 -3.108 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.514 -2.883 -0.460 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.058 -4.105 -1.591 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.752 -1.184 -1.315 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.660 -4.826 -3.325 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.600 -1.073 -2.493 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.513 -4.716 -4.508 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.022 -2.836 -4.097 1.00 0.00 H new ATOM 236 N THR A 18 -7.893 -3.199 -1.876 1.00 0.00 N ATOM 237 CA THR A 18 -9.185 -3.538 -1.299 1.00 0.00 C ATOM 238 C THR A 18 -9.041 -4.201 0.067 1.00 0.00 C ATOM 239 O THR A 18 -9.901 -4.062 0.934 1.00 0.00 O ATOM 240 CB THR A 18 -9.958 -4.476 -2.238 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.146 -5.609 -2.560 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.365 -3.764 -3.517 1.00 0.00 C ATOM 0 H THR A 18 -7.701 -3.665 -2.763 1.00 0.00 H new ATOM 0 HA THR A 18 -9.735 -2.606 -1.170 1.00 0.00 H new ATOM 0 HB THR A 18 -10.863 -4.800 -1.724 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.641 -6.207 -3.158 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.910 -4.455 -4.160 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.003 -2.915 -3.273 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.474 -3.411 -4.036 1.00 0.00 H new ATOM 250 N THR A 19 -8.009 -5.019 0.209 1.00 0.00 N ATOM 251 CA THR A 19 -7.825 -5.812 1.406 1.00 0.00 C ATOM 252 C THR A 19 -6.386 -5.726 1.886 1.00 0.00 C ATOM 253 O THR A 19 -5.461 -5.631 1.074 1.00 0.00 O ATOM 254 CB THR A 19 -8.169 -7.297 1.156 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.281 -7.841 0.175 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.603 -7.463 0.680 1.00 0.00 C ATOM 0 H THR A 19 -7.284 -5.148 -0.497 1.00 0.00 H new ATOM 0 HA THR A 19 -8.498 -5.410 2.164 1.00 0.00 H new ATOM 0 HB THR A 19 -8.056 -7.829 2.100 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.502 -8.783 0.021 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.811 -8.520 0.514 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.285 -7.073 1.436 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.743 -6.915 -0.252 1.00 0.00 H new ATOM 346 N HIS A 26 2.156 -7.019 -1.318 1.00 0.00 N ATOM 347 CA HIS A 26 2.742 -5.852 -1.964 1.00 0.00 C ATOM 348 C HIS A 26 3.979 -5.339 -1.218 1.00 0.00 C ATOM 349 O HIS A 26 4.914 -4.840 -1.838 1.00 0.00 O ATOM 350 CB HIS A 26 1.692 -4.738 -2.026 1.00 0.00 C ATOM 351 CG HIS A 26 2.234 -3.420 -2.485 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.634 -3.140 -3.773 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.530 -2.324 -1.753 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.152 -1.899 -3.775 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.106 -1.368 -2.568 1.00 0.00 N ATOM 0 HA HIS A 26 3.058 -6.145 -2.965 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.890 -5.044 -2.698 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.249 -4.614 -1.038 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.552 -3.761 -4.578 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.345 -2.212 -0.695 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.552 -1.404 -4.647 1.00 0.00 H new ATOM 362 N LEU A 27 3.856 -5.236 0.100 1.00 0.00 N ATOM 363 CA LEU A 27 4.829 -4.507 0.923 1.00 0.00 C ATOM 364 C LEU A 27 6.283 -4.914 0.654 1.00 0.00 C ATOM 365 O LEU A 27 7.180 -4.068 0.693 1.00 0.00 O ATOM 366 CB LEU A 27 4.504 -4.694 2.405 1.00 0.00 C ATOM 367 CG LEU A 27 5.365 -3.867 3.362 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.207 -2.380 3.064 1.00 0.00 C ATOM 369 CD2 LEU A 27 4.993 -4.164 4.809 1.00 0.00 C ATOM 0 H LEU A 27 3.089 -5.649 0.630 1.00 0.00 H new ATOM 0 HA LEU A 27 4.743 -3.456 0.646 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.457 -4.438 2.568 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.617 -5.749 2.657 1.00 0.00 H new ATOM 0 HG LEU A 27 6.409 -4.142 3.214 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.825 -1.803 3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.520 -2.179 2.040 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.163 -2.093 3.187 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.616 -3.567 5.475 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.944 -3.916 4.973 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.152 -5.222 5.016 1.00 0.00 H new ATOM 380 N LYS A 28 6.515 -6.206 0.445 1.00 0.00 N ATOM 381 CA LYS A 28 7.868 -6.736 0.249 1.00 0.00 C ATOM 382 C LYS A 28 8.643 -6.007 -0.855 1.00 0.00 C ATOM 383 O LYS A 28 9.874 -5.961 -0.821 1.00 0.00 O ATOM 384 CB LYS A 28 7.822 -8.236 -0.043 1.00 0.00 C ATOM 385 CG LYS A 28 6.984 -8.603 -1.253 1.00 0.00 C ATOM 386 CD LYS A 28 6.977 -10.103 -1.489 1.00 0.00 C ATOM 387 CE LYS A 28 6.061 -10.478 -2.640 1.00 0.00 C ATOM 388 NZ LYS A 28 6.445 -9.800 -3.906 1.00 0.00 N ATOM 0 H LYS A 28 5.781 -6.913 0.406 1.00 0.00 H new ATOM 0 HA LYS A 28 8.405 -6.563 1.182 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.839 -8.598 -0.195 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.427 -8.754 0.831 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.962 -8.251 -1.110 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.375 -8.096 -2.135 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.990 -10.444 -1.702 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.653 -10.614 -0.582 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.087 -11.558 -2.786 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.034 -10.215 -2.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.906 -10.209 -4.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.235 -8.784 -3.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.463 -9.932 -4.076 1.00 0.00 H new ATOM 398 N VAL A 29 7.936 -5.472 -1.848 1.00 0.00 N ATOM 399 CA VAL A 29 8.592 -4.788 -2.962 1.00 0.00 C ATOM 400 C VAL A 29 9.468 -3.635 -2.462 1.00 0.00 C ATOM 401 O VAL A 29 10.524 -3.360 -3.026 1.00 0.00 O ATOM 402 CB VAL A 29 7.582 -4.249 -4.010 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.719 -5.373 -4.556 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.719 -3.131 -3.439 1.00 0.00 C ATOM 0 H VAL A 29 6.918 -5.498 -1.905 1.00 0.00 H new ATOM 0 HA VAL A 29 9.216 -5.536 -3.451 1.00 0.00 H new ATOM 0 HB VAL A 29 8.159 -3.828 -4.833 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.019 -4.971 -5.289 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.354 -6.120 -5.032 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.164 -5.835 -3.740 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.025 -2.781 -4.203 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.157 -3.506 -2.583 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.356 -2.306 -3.121 1.00 0.00 H new ATOM 414 N HIS A 30 9.013 -2.949 -1.418 1.00 0.00 N ATOM 415 CA HIS A 30 9.741 -1.809 -0.866 1.00 0.00 C ATOM 416 C HIS A 30 10.894 -2.249 0.037 1.00 0.00 C ATOM 417 O HIS A 30 11.157 -1.620 1.062 1.00 0.00 O ATOM 418 CB HIS A 30 8.796 -0.902 -0.080 1.00 0.00 C ATOM 419 CG HIS A 30 7.687 -0.315 -0.897 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.873 0.529 -1.973 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.349 -0.451 -0.758 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.655 0.872 -2.439 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.703 0.299 -1.728 1.00 0.00 N ATOM 0 H HIS A 30 8.140 -3.163 -0.935 1.00 0.00 H new ATOM 0 HA HIS A 30 10.161 -1.260 -1.708 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.364 -1.472 0.742 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.374 -0.091 0.363 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.770 0.838 -2.348 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.859 -1.052 -0.006 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.482 1.527 -3.280 1.00 0.00 H new