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 18 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 19 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 10 CYS SG : rot 155:sc= 1.89 USER MOD Set 2.2: A 13 CYS SG : rot -37:sc= 1.93 USER MOD Set 2.3: A 15 SER OG : rot 75:sc= 1.39 USER MOD Set 2.4: A 26 HIS : no HE2:sc= -0.199 K(o=2.9,f=0.26) USER MOD Set 2.5: A 30 HIS : no HE2:sc= -2.1 K(o=2.9,f=1.4) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 9 -4.367 2.118 1.649 1.00 0.00 N ATOM 107 CA VAL A 9 -3.397 2.657 0.725 1.00 0.00 C ATOM 108 C VAL A 9 -1.999 2.378 1.258 1.00 0.00 C ATOM 109 O VAL A 9 -1.777 2.408 2.469 1.00 0.00 O ATOM 110 CB VAL A 9 -3.595 4.174 0.520 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.156 4.963 1.739 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.877 4.658 -0.726 1.00 0.00 C ATOM 0 HA VAL A 9 -3.531 2.175 -0.244 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.662 4.346 0.382 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.310 6.027 1.559 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.743 4.653 2.604 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.099 4.777 1.932 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.035 5.730 -0.844 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.810 4.457 -0.632 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.270 4.136 -1.598 1.00 0.00 H new ATOM 122 N CYS A 10 -1.083 2.042 0.374 1.00 0.00 N ATOM 123 CA CYS A 10 0.262 1.703 0.778 1.00 0.00 C ATOM 124 C CYS A 10 0.936 2.872 1.483 1.00 0.00 C ATOM 125 O CYS A 10 0.844 4.023 1.047 1.00 0.00 O ATOM 126 CB CYS A 10 1.075 1.285 -0.431 1.00 0.00 C ATOM 127 SG CYS A 10 2.804 0.869 -0.068 1.00 0.00 S ATOM 0 H CYS A 10 -1.248 1.997 -0.632 1.00 0.00 H new ATOM 0 HA CYS A 10 0.207 0.872 1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.596 0.422 -0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.055 2.092 -1.163 1.00 0.00 H new ATOM 0 HG CYS A 10 3.251 0.047 -0.970 1.00 0.00 H new ATOM 131 N ARG A 11 1.603 2.560 2.578 1.00 0.00 N ATOM 132 CA ARG A 11 2.297 3.559 3.363 1.00 0.00 C ATOM 133 C ARG A 11 3.560 4.046 2.657 1.00 0.00 C ATOM 134 O ARG A 11 3.953 5.202 2.814 1.00 0.00 O ATOM 135 CB ARG A 11 2.631 3.022 4.756 1.00 0.00 C ATOM 136 CG ARG A 11 3.534 1.797 4.764 1.00 0.00 C ATOM 137 CD ARG A 11 3.804 1.339 6.185 1.00 0.00 C ATOM 138 NE ARG A 11 4.695 0.184 6.247 1.00 0.00 N ATOM 139 CZ ARG A 11 5.064 -0.400 7.387 1.00 0.00 C ATOM 140 NH1 ARG A 11 4.657 0.094 8.550 1.00 0.00 N ATOM 141 NH2 ARG A 11 5.857 -1.463 7.362 1.00 0.00 N ATOM 0 H ARG A 11 1.678 1.612 2.946 1.00 0.00 H new ATOM 0 HA ARG A 11 1.628 4.412 3.474 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.111 3.814 5.331 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.701 2.775 5.268 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.066 0.991 4.199 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.476 2.030 4.267 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.243 2.161 6.750 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.859 1.090 6.667 1.00 0.00 H new ATOM 0 HE ARG A 11 5.054 -0.196 5.371 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.061 0.922 8.572 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.940 -0.354 9.422 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.185 -1.834 6.470 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.139 -1.909 8.235 1.00 0.00 H new ATOM 152 N ILE A 12 4.247 3.142 1.960 1.00 0.00 N ATOM 153 CA ILE A 12 5.517 3.488 1.335 1.00 0.00 C ATOM 154 C ILE A 12 5.303 4.238 0.029 1.00 0.00 C ATOM 155 O ILE A 12 5.743 5.382 -0.109 1.00 0.00 O ATOM 156 CB ILE A 12 6.391 2.248 1.073 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.611 1.453 2.364 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.733 2.670 0.482 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.287 2.243 3.463 1.00 0.00 C ATOM 0 H ILE A 12 3.948 2.177 1.816 1.00 0.00 H new ATOM 0 HA ILE A 12 6.040 4.134 2.040 1.00 0.00 H new ATOM 0 HB ILE A 12 5.872 1.607 0.360 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.648 1.095 2.727 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.214 0.573 2.139 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.344 1.786 0.300 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.567 3.196 -0.458 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.247 3.329 1.181 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.407 1.612 4.344 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.266 2.579 3.121 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.675 3.109 3.718 1.00 0.00 H new ATOM 170 N CYS A 13 4.499 3.670 -0.865 1.00 0.00 N ATOM 171 CA CYS A 13 4.103 4.401 -2.051 1.00 0.00 C ATOM 172 C CYS A 13 2.732 5.035 -1.815 1.00 0.00 C ATOM 173 O CYS A 13 2.531 5.695 -0.796 1.00 0.00 O ATOM 174 CB CYS A 13 4.171 3.536 -3.339 1.00 0.00 C ATOM 175 SG CYS A 13 3.030 2.109 -3.480 1.00 0.00 S ATOM 0 H CYS A 13 4.119 2.726 -0.790 1.00 0.00 H new ATOM 0 HA CYS A 13 4.821 5.202 -2.229 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.992 4.192 -4.191 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.189 3.160 -3.435 1.00 0.00 H new ATOM 0 HG CYS A 13 2.898 1.543 -2.317 1.00 0.00 H new ATOM 179 N LEU A 14 1.787 4.756 -2.696 1.00 0.00 N ATOM 180 CA LEU A 14 0.407 5.210 -2.543 1.00 0.00 C ATOM 181 C LEU A 14 -0.516 4.365 -3.400 1.00 0.00 C ATOM 182 O LEU A 14 -1.549 4.834 -3.880 1.00 0.00 O ATOM 183 CB LEU A 14 0.239 6.693 -2.920 1.00 0.00 C ATOM 184 CG LEU A 14 0.771 7.709 -1.907 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.633 9.123 -2.443 1.00 0.00 C ATOM 186 CD2 LEU A 14 0.026 7.573 -0.585 1.00 0.00 C ATOM 0 H LEU A 14 1.951 4.208 -3.540 1.00 0.00 H new ATOM 0 HA LEU A 14 0.146 5.100 -1.490 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.740 6.864 -3.873 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.822 6.889 -3.078 1.00 0.00 H new ATOM 0 HG LEU A 14 1.829 7.506 -1.739 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.017 9.830 -1.708 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.201 9.218 -3.369 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.418 9.337 -2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.413 8.301 0.128 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.037 7.753 -0.746 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.168 6.567 -0.189 1.00 0.00 H new ATOM 197 N SER A 15 -0.203 3.086 -3.487 1.00 0.00 N ATOM 198 CA SER A 15 -1.074 2.147 -4.162 1.00 0.00 C ATOM 199 C SER A 15 -2.184 1.697 -3.214 1.00 0.00 C ATOM 200 O SER A 15 -1.908 1.146 -2.148 1.00 0.00 O ATOM 201 CB SER A 15 -0.262 0.948 -4.642 1.00 0.00 C ATOM 202 OG SER A 15 0.808 1.361 -5.478 1.00 0.00 O ATOM 0 H SER A 15 0.646 2.676 -3.099 1.00 0.00 H new ATOM 0 HA SER A 15 -1.530 2.630 -5.026 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.132 0.404 -3.784 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.909 0.260 -5.186 1.00 0.00 H new ATOM 0 HG SER A 15 1.517 1.758 -4.930 1.00 0.00 H new ATOM 207 N ALA A 16 -3.430 1.889 -3.616 1.00 0.00 N ATOM 208 CA ALA A 16 -4.558 1.444 -2.814 1.00 0.00 C ATOM 209 C ALA A 16 -4.909 -0.002 -3.142 1.00 0.00 C ATOM 210 O ALA A 16 -5.002 -0.376 -4.311 1.00 0.00 O ATOM 211 CB ALA A 16 -5.772 2.346 -3.012 1.00 0.00 C ATOM 0 H ALA A 16 -3.685 2.349 -4.490 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.265 1.504 -1.766 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.597 1.985 -2.398 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.520 3.365 -2.718 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.068 2.333 -4.061 1.00 0.00 H new ATOM 217 N PHE A 17 -5.145 -0.800 -2.112 1.00 0.00 N ATOM 218 CA PHE A 17 -5.538 -2.187 -2.303 1.00 0.00 C ATOM 219 C PHE A 17 -6.837 -2.475 -1.583 1.00 0.00 C ATOM 220 O PHE A 17 -7.154 -1.844 -0.574 1.00 0.00 O ATOM 221 CB PHE A 17 -4.461 -3.179 -1.840 1.00 0.00 C ATOM 222 CG PHE A 17 -3.164 -3.064 -2.589 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.342 -1.962 -2.428 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.787 -4.052 -3.485 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.168 -1.850 -3.143 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.612 -3.947 -4.199 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.804 -2.844 -4.030 1.00 0.00 C ATOM 0 H PHE A 17 -5.071 -0.511 -1.137 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.671 -2.326 -3.376 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.271 -3.024 -0.778 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.844 -4.193 -1.950 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.623 -1.182 -1.736 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.421 -4.915 -3.626 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.534 -0.986 -3.009 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.326 -4.727 -4.889 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.114 -2.757 -4.591 1.00 0.00 H new ATOM 236 N THR A 18 -7.604 -3.390 -2.150 1.00 0.00 N ATOM 237 CA THR A 18 -8.908 -3.745 -1.625 1.00 0.00 C ATOM 238 C THR A 18 -8.828 -4.242 -0.185 1.00 0.00 C ATOM 239 O THR A 18 -9.765 -4.080 0.592 1.00 0.00 O ATOM 240 CB THR A 18 -9.578 -4.824 -2.501 1.00 0.00 C ATOM 241 OG1 THR A 18 -8.734 -5.976 -2.592 1.00 0.00 O ATOM 242 CG2 THR A 18 -9.861 -4.295 -3.900 1.00 0.00 C ATOM 0 H THR A 18 -7.339 -3.907 -2.988 1.00 0.00 H new ATOM 0 HA THR A 18 -9.510 -2.837 -1.641 1.00 0.00 H new ATOM 0 HB THR A 18 -10.524 -5.097 -2.033 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.168 -6.656 -3.148 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.333 -5.076 -4.496 1.00 0.00 H new ATOM 0 HG22 THR A 18 -10.527 -3.435 -3.836 1.00 0.00 H new ATOM 0 HG23 THR A 18 -8.925 -3.995 -4.372 1.00 0.00 H new ATOM 250 N THR A 19 -7.761 -4.963 0.119 1.00 0.00 N ATOM 251 CA THR A 19 -7.628 -5.626 1.401 1.00 0.00 C ATOM 252 C THR A 19 -6.193 -5.589 1.887 1.00 0.00 C ATOM 253 O THR A 19 -5.255 -5.630 1.083 1.00 0.00 O ATOM 254 CB THR A 19 -8.066 -7.102 1.315 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.288 -7.781 0.320 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.543 -7.233 0.979 1.00 0.00 C ATOM 0 H THR A 19 -6.971 -5.103 -0.511 1.00 0.00 H new ATOM 0 HA THR A 19 -8.271 -5.090 2.099 1.00 0.00 H new ATOM 0 HB THR A 19 -7.901 -7.554 2.293 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.568 -8.719 0.270 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.812 -8.288 0.928 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.137 -6.744 1.752 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.740 -6.761 0.017 1.00 0.00 H new ATOM 346 N HIS A 26 2.024 -6.960 -1.367 1.00 0.00 N ATOM 347 CA HIS A 26 2.586 -5.789 -2.026 1.00 0.00 C ATOM 348 C HIS A 26 3.755 -5.214 -1.228 1.00 0.00 C ATOM 349 O HIS A 26 4.714 -4.716 -1.804 1.00 0.00 O ATOM 350 CB HIS A 26 1.516 -4.700 -2.162 1.00 0.00 C ATOM 351 CG HIS A 26 2.072 -3.374 -2.596 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.457 -3.057 -3.884 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.413 -2.305 -1.835 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.013 -1.830 -3.853 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.002 -1.341 -2.627 1.00 0.00 N ATOM 0 HA HIS A 26 2.939 -6.103 -3.008 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.766 -5.025 -2.883 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.008 -4.578 -1.206 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.341 -3.645 -4.709 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.249 -2.221 -0.771 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.413 -1.316 -4.715 1.00 0.00 H new ATOM 362 N LEU A 27 3.533 -5.062 0.068 1.00 0.00 N ATOM 363 CA LEU A 27 4.418 -4.278 0.924 1.00 0.00 C ATOM 364 C LEU A 27 5.885 -4.667 0.756 1.00 0.00 C ATOM 365 O LEU A 27 6.771 -3.813 0.828 1.00 0.00 O ATOM 366 CB LEU A 27 3.997 -4.427 2.387 1.00 0.00 C ATOM 367 CG LEU A 27 4.740 -3.519 3.365 1.00 0.00 C ATOM 368 CD1 LEU A 27 4.510 -2.057 3.007 1.00 0.00 C ATOM 369 CD2 LEU A 27 4.291 -3.796 4.788 1.00 0.00 C ATOM 0 H LEU A 27 2.739 -5.475 0.557 1.00 0.00 H new ATOM 0 HA LEU A 27 4.325 -3.236 0.619 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.929 -4.224 2.465 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.148 -5.463 2.690 1.00 0.00 H new ATOM 0 HG LEU A 27 5.807 -3.728 3.294 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.045 -1.421 3.712 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.876 -1.868 1.998 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.444 -1.834 3.054 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.829 -3.141 5.473 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.220 -3.610 4.874 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.500 -4.836 5.040 1.00 0.00 H new ATOM 380 N LYS A 28 6.139 -5.959 0.588 1.00 0.00 N ATOM 381 CA LYS A 28 7.502 -6.466 0.484 1.00 0.00 C ATOM 382 C LYS A 28 8.265 -5.842 -0.687 1.00 0.00 C ATOM 383 O LYS A 28 9.486 -5.769 -0.639 1.00 0.00 O ATOM 384 CB LYS A 28 7.533 -7.993 0.363 1.00 0.00 C ATOM 385 CG LYS A 28 6.910 -8.529 -0.912 1.00 0.00 C ATOM 386 CD LYS A 28 7.075 -10.034 -1.007 1.00 0.00 C ATOM 387 CE LYS A 28 6.506 -10.578 -2.303 1.00 0.00 C ATOM 388 NZ LYS A 28 6.717 -12.044 -2.426 1.00 0.00 N ATOM 0 H LYS A 28 5.417 -6.676 0.521 1.00 0.00 H new ATOM 0 HA LYS A 28 8.000 -6.177 1.409 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.568 -8.330 0.417 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.012 -8.425 1.218 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.851 -8.273 -0.939 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.375 -8.053 -1.776 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.132 -10.290 -0.938 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.576 -10.509 -0.162 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.439 -10.359 -2.352 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.975 -10.071 -3.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.314 -12.378 -3.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.736 -12.251 -2.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.248 -12.530 -1.635 1.00 0.00 H new ATOM 398 N VAL A 29 7.559 -5.470 -1.766 1.00 0.00 N ATOM 399 CA VAL A 29 8.212 -4.946 -2.977 1.00 0.00 C ATOM 400 C VAL A 29 9.175 -3.807 -2.644 1.00 0.00 C ATOM 401 O VAL A 29 10.178 -3.610 -3.330 1.00 0.00 O ATOM 402 CB VAL A 29 7.208 -4.447 -4.050 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.214 -5.534 -4.414 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.487 -3.181 -3.602 1.00 0.00 C ATOM 0 H VAL A 29 6.542 -5.522 -1.826 1.00 0.00 H new ATOM 0 HA VAL A 29 8.760 -5.792 -3.392 1.00 0.00 H new ATOM 0 HB VAL A 29 7.784 -4.199 -4.942 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.523 -5.157 -5.168 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.748 -6.397 -4.811 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.656 -5.829 -3.525 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.793 -2.863 -4.380 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.935 -3.382 -2.684 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.216 -2.391 -3.422 1.00 0.00 H new ATOM 414 N HIS A 30 8.850 -3.042 -1.609 1.00 0.00 N ATOM 415 CA HIS A 30 9.667 -1.903 -1.204 1.00 0.00 C ATOM 416 C HIS A 30 10.901 -2.344 -0.412 1.00 0.00 C ATOM 417 O HIS A 30 11.364 -1.632 0.482 1.00 0.00 O ATOM 418 CB HIS A 30 8.825 -0.941 -0.367 1.00 0.00 C ATOM 419 CG HIS A 30 7.667 -0.347 -1.111 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.794 0.498 -2.196 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.333 -0.486 -0.904 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.557 0.842 -2.592 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.643 0.271 -1.838 1.00 0.00 N ATOM 0 H HIS A 30 8.022 -3.190 -1.032 1.00 0.00 H new ATOM 0 HA HIS A 30 10.016 -1.400 -2.106 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.449 -1.470 0.509 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.463 -0.136 -0.004 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.669 0.806 -2.620 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.880 -1.091 -0.133 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.342 1.501 -3.420 1.00 0.00 H new