USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 276 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 Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 61:sc= 0.324 USER MOD Single : A 29 HIS : no HD1:sc= -2.46! K(o=-2.5!,f=-1.9) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= -8.65! C(o=-8.7!,f=-8.9!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 6 -18.572 0.572 8.319 1.00 0.00 N ATOM 82 CA LYS A 6 -17.789 0.409 7.103 1.00 0.00 C ATOM 83 C LYS A 6 -17.002 1.681 6.826 1.00 0.00 C ATOM 84 O LYS A 6 -16.007 1.668 6.097 1.00 0.00 O ATOM 85 CB LYS A 6 -18.702 0.087 5.917 1.00 0.00 C ATOM 86 CG LYS A 6 -18.937 -1.400 5.714 1.00 0.00 C ATOM 87 CD LYS A 6 -20.018 -1.654 4.676 1.00 0.00 C ATOM 88 CE LYS A 6 -19.483 -2.458 3.502 1.00 0.00 C ATOM 89 NZ LYS A 6 -18.863 -1.585 2.467 1.00 0.00 N ATOM 0 HA LYS A 6 -17.095 -0.421 7.239 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -19.662 0.581 6.065 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -18.265 0.504 5.010 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -18.009 -1.877 5.399 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -19.225 -1.857 6.661 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -20.848 -2.189 5.137 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -20.411 -0.703 4.318 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -18.746 -3.176 3.860 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -20.295 -3.031 3.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -18.511 -2.172 1.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -19.573 -0.916 2.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -18.072 -1.057 2.887 1.00 0.00 H new ATOM 103 N ALA A 7 -17.446 2.776 7.434 1.00 0.00 N ATOM 104 CA ALA A 7 -16.779 4.057 7.279 1.00 0.00 C ATOM 105 C ALA A 7 -15.673 4.186 8.311 1.00 0.00 C ATOM 106 O ALA A 7 -14.578 4.664 8.013 1.00 0.00 O ATOM 107 CB ALA A 7 -17.777 5.199 7.407 1.00 0.00 C ATOM 0 H ALA A 7 -18.267 2.799 8.039 1.00 0.00 H new ATOM 0 HA ALA A 7 -16.337 4.110 6.284 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -17.259 6.150 7.288 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.541 5.103 6.635 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -18.248 5.163 8.390 1.00 0.00 H new ATOM 113 N ILE A 8 -15.963 3.733 9.527 1.00 0.00 N ATOM 114 CA ILE A 8 -14.987 3.774 10.604 1.00 0.00 C ATOM 115 C ILE A 8 -13.802 2.874 10.271 1.00 0.00 C ATOM 116 O ILE A 8 -12.668 3.148 10.663 1.00 0.00 O ATOM 117 CB ILE A 8 -15.610 3.354 11.957 1.00 0.00 C ATOM 118 CG1 ILE A 8 -14.909 4.071 13.112 1.00 0.00 C ATOM 119 CG2 ILE A 8 -15.546 1.843 12.151 1.00 0.00 C ATOM 120 CD1 ILE A 8 -15.830 4.405 14.266 1.00 0.00 C ATOM 0 H ILE A 8 -16.865 3.335 9.788 1.00 0.00 H new ATOM 0 HA ILE A 8 -14.644 4.804 10.702 1.00 0.00 H new ATOM 0 HB ILE A 8 -16.660 3.646 11.948 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -14.095 3.445 13.477 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.460 4.991 12.738 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -15.991 1.580 13.110 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.095 1.350 11.349 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -14.506 1.518 12.133 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -15.264 4.912 15.048 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -16.630 5.057 13.916 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -16.260 3.487 14.666 1.00 0.00 H new ATOM 132 N LYS A 9 -14.076 1.804 9.528 1.00 0.00 N ATOM 133 CA LYS A 9 -13.034 0.872 9.122 1.00 0.00 C ATOM 134 C LYS A 9 -12.150 1.512 8.061 1.00 0.00 C ATOM 135 O LYS A 9 -10.925 1.551 8.191 1.00 0.00 O ATOM 136 CB LYS A 9 -13.652 -0.419 8.579 1.00 0.00 C ATOM 137 CG LYS A 9 -13.507 -1.606 9.517 1.00 0.00 C ATOM 138 CD LYS A 9 -12.241 -2.396 9.225 1.00 0.00 C ATOM 139 CE LYS A 9 -11.283 -2.371 10.405 1.00 0.00 C ATOM 140 NZ LYS A 9 -10.185 -3.364 10.251 1.00 0.00 N ATOM 0 H LYS A 9 -15.010 1.564 9.197 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.427 0.627 9.993 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -14.711 -0.250 8.382 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -13.185 -0.662 7.625 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.488 -1.255 10.549 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -14.375 -2.258 9.417 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.501 -3.428 8.988 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.747 -1.982 8.346 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.858 -1.373 10.506 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.833 -2.578 11.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.554 -3.315 11.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.589 -4.320 10.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.644 -3.152 9.389 1.00 0.00 H new ATOM 154 N LYS A 10 -12.788 2.028 7.017 1.00 0.00 N ATOM 155 CA LYS A 10 -12.069 2.683 5.936 1.00 0.00 C ATOM 156 C LYS A 10 -11.192 3.800 6.485 1.00 0.00 C ATOM 157 O LYS A 10 -10.196 4.180 5.870 1.00 0.00 O ATOM 158 CB LYS A 10 -13.049 3.241 4.900 1.00 0.00 C ATOM 159 CG LYS A 10 -13.491 2.215 3.869 1.00 0.00 C ATOM 160 CD LYS A 10 -14.601 2.758 2.981 1.00 0.00 C ATOM 161 CE LYS A 10 -14.061 3.728 1.941 1.00 0.00 C ATOM 162 NZ LYS A 10 -15.107 4.138 0.962 1.00 0.00 N ATOM 0 H LYS A 10 -13.801 2.005 6.898 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.432 1.945 5.449 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -13.928 3.629 5.415 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -12.583 4.082 4.387 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.639 1.927 3.253 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -13.837 1.314 4.376 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -15.105 1.931 2.481 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -15.347 3.261 3.596 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.666 4.612 2.441 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.230 3.264 1.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.696 4.799 0.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -15.466 3.298 0.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -15.889 4.604 1.465 1.00 0.00 H new ATOM 176 N ALA A 11 -11.563 4.319 7.654 1.00 0.00 N ATOM 177 CA ALA A 11 -10.796 5.384 8.283 1.00 0.00 C ATOM 178 C ALA A 11 -9.526 4.830 8.903 1.00 0.00 C ATOM 179 O ALA A 11 -8.438 5.365 8.697 1.00 0.00 O ATOM 180 CB ALA A 11 -11.635 6.106 9.327 1.00 0.00 C ATOM 0 H ALA A 11 -12.385 4.020 8.179 1.00 0.00 H new ATOM 0 HA ALA A 11 -10.516 6.105 7.515 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -11.043 6.898 9.785 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -12.514 6.539 8.851 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -11.949 5.398 10.094 1.00 0.00 H new ATOM 186 N GLY A 12 -9.666 3.740 9.646 1.00 0.00 N ATOM 187 CA GLY A 12 -8.511 3.122 10.258 1.00 0.00 C ATOM 188 C GLY A 12 -7.526 2.648 9.213 1.00 0.00 C ATOM 189 O GLY A 12 -6.373 2.343 9.522 1.00 0.00 O ATOM 0 H GLY A 12 -10.555 3.276 9.834 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.024 3.835 10.924 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.829 2.279 10.871 1.00 0.00 H new ATOM 193 N ALA A 13 -7.984 2.595 7.964 1.00 0.00 N ATOM 194 CA ALA A 13 -7.138 2.160 6.859 1.00 0.00 C ATOM 195 C ALA A 13 -6.301 3.318 6.329 1.00 0.00 C ATOM 196 O ALA A 13 -5.073 3.242 6.293 1.00 0.00 O ATOM 197 CB ALA A 13 -7.984 1.562 5.747 1.00 0.00 C ATOM 0 H ALA A 13 -8.935 2.848 7.694 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.459 1.392 7.230 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.337 1.242 4.930 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.535 0.704 6.131 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -8.687 2.311 5.382 1.00 0.00 H new ATOM 203 N ALA A 14 -6.972 4.391 5.926 1.00 0.00 N ATOM 204 CA ALA A 14 -6.282 5.564 5.407 1.00 0.00 C ATOM 205 C ALA A 14 -5.237 6.049 6.399 1.00 0.00 C ATOM 206 O ALA A 14 -4.106 6.361 6.025 1.00 0.00 O ATOM 207 CB ALA A 14 -7.276 6.673 5.091 1.00 0.00 C ATOM 0 H ALA A 14 -7.989 4.472 5.949 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.775 5.285 4.483 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.742 7.541 4.704 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.987 6.322 4.343 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.812 6.951 5.999 1.00 0.00 H new ATOM 213 N ILE A 15 -5.618 6.095 7.669 1.00 0.00 N ATOM 214 CA ILE A 15 -4.704 6.523 8.715 1.00 0.00 C ATOM 215 C ILE A 15 -3.554 5.537 8.841 1.00 0.00 C ATOM 216 O ILE A 15 -2.397 5.927 8.991 1.00 0.00 O ATOM 217 CB ILE A 15 -5.409 6.653 10.077 1.00 0.00 C ATOM 218 CG1 ILE A 15 -6.554 7.664 9.991 1.00 0.00 C ATOM 219 CG2 ILE A 15 -4.410 7.066 11.148 1.00 0.00 C ATOM 220 CD1 ILE A 15 -6.954 8.240 11.331 1.00 0.00 C ATOM 0 H ILE A 15 -6.550 5.842 7.997 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.326 7.505 8.431 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.828 5.684 10.348 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.260 8.478 9.328 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.421 7.182 9.539 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.921 7.155 12.107 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.625 6.313 11.223 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.968 8.026 10.882 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -7.771 8.949 11.193 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.279 7.435 11.990 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.101 8.752 11.776 1.00 0.00 H new ATOM 232 N GLY A 16 -3.882 4.251 8.762 1.00 0.00 N ATOM 233 CA GLY A 16 -2.867 3.223 8.851 1.00 0.00 C ATOM 234 C GLY A 16 -1.769 3.429 7.829 1.00 0.00 C ATOM 235 O GLY A 16 -0.607 3.111 8.081 1.00 0.00 O ATOM 0 H GLY A 16 -4.833 3.905 8.638 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.436 3.223 9.852 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.325 2.245 8.701 1.00 0.00 H new ATOM 239 N LYS A 17 -2.137 3.972 6.671 1.00 0.00 N ATOM 240 CA LYS A 17 -1.173 4.230 5.611 1.00 0.00 C ATOM 241 C LYS A 17 -0.363 5.484 5.918 1.00 0.00 C ATOM 242 O LYS A 17 0.819 5.571 5.587 1.00 0.00 O ATOM 243 CB LYS A 17 -1.885 4.382 4.266 1.00 0.00 C ATOM 244 CG LYS A 17 -0.997 4.939 3.165 1.00 0.00 C ATOM 245 CD LYS A 17 -0.961 6.458 3.189 1.00 0.00 C ATOM 246 CE LYS A 17 -1.446 7.045 1.874 1.00 0.00 C ATOM 247 NZ LYS A 17 -0.341 7.695 1.119 1.00 0.00 N ATOM 0 H LYS A 17 -3.095 4.241 6.446 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.493 3.380 5.554 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.268 3.410 3.955 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.746 5.038 4.393 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.014 4.549 3.280 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.361 4.599 2.196 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.584 6.825 4.005 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.056 6.796 3.387 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.888 6.257 1.265 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.232 7.775 2.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.711 8.083 0.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.064 8.464 1.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.397 6.993 0.910 1.00 0.00 H new ATOM 261 N GLY A 18 -1.009 6.453 6.558 1.00 0.00 N ATOM 262 CA GLY A 18 -0.336 7.690 6.906 1.00 0.00 C ATOM 263 C GLY A 18 0.873 7.455 7.788 1.00 0.00 C ATOM 264 O GLY A 18 1.962 7.958 7.509 1.00 0.00 O ATOM 0 H GLY A 18 -1.987 6.403 6.842 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.025 8.201 5.995 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.035 8.350 7.419 1.00 0.00 H new ATOM 268 N LEU A 19 0.684 6.683 8.854 1.00 0.00 N ATOM 269 CA LEU A 19 1.769 6.377 9.778 1.00 0.00 C ATOM 270 C LEU A 19 2.829 5.523 9.094 1.00 0.00 C ATOM 271 O LEU A 19 4.028 5.770 9.234 1.00 0.00 O ATOM 272 CB LEU A 19 1.229 5.650 11.011 1.00 0.00 C ATOM 273 CG LEU A 19 0.674 6.561 12.106 1.00 0.00 C ATOM 274 CD1 LEU A 19 -0.494 5.893 12.814 1.00 0.00 C ATOM 275 CD2 LEU A 19 1.766 6.926 13.101 1.00 0.00 C ATOM 0 H LEU A 19 -0.211 6.258 9.099 1.00 0.00 H new ATOM 0 HA LEU A 19 2.225 7.316 10.093 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.442 4.966 10.695 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.028 5.042 11.435 1.00 0.00 H new ATOM 0 HG LEU A 19 0.314 7.479 11.641 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.876 6.556 13.590 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.285 5.684 12.094 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.159 4.960 13.267 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.353 7.575 13.873 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.157 6.019 13.561 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.571 7.446 12.583 1.00 0.00 H new ATOM 287 N ARG A 20 2.378 4.521 8.350 1.00 0.00 N ATOM 288 CA ARG A 20 3.285 3.630 7.637 1.00 0.00 C ATOM 289 C ARG A 20 4.202 4.426 6.718 1.00 0.00 C ATOM 290 O ARG A 20 5.395 4.139 6.613 1.00 0.00 O ATOM 291 CB ARG A 20 2.496 2.602 6.826 1.00 0.00 C ATOM 292 CG ARG A 20 2.674 1.175 7.318 1.00 0.00 C ATOM 293 CD ARG A 20 3.870 0.504 6.664 1.00 0.00 C ATOM 294 NE ARG A 20 3.479 -0.304 5.512 1.00 0.00 N ATOM 295 CZ ARG A 20 4.345 -0.950 4.739 1.00 0.00 C ATOM 296 NH1 ARG A 20 5.644 -0.892 4.999 1.00 0.00 N ATOM 297 NH2 ARG A 20 3.910 -1.659 3.706 1.00 0.00 N ATOM 0 H ARG A 20 1.389 4.305 8.224 1.00 0.00 H new ATOM 0 HA ARG A 20 3.896 3.104 8.371 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.437 2.860 6.859 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.805 2.659 5.782 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.803 1.176 8.400 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.772 0.601 7.105 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.585 1.264 6.348 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.377 -0.127 7.394 1.00 0.00 H new ATOM 0 HE ARG A 20 2.486 -0.376 5.289 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.981 -0.350 5.795 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.306 -1.389 4.403 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.911 -1.708 3.505 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.574 -2.155 3.112 1.00 0.00 H new ATOM 311 N ALA A 21 3.640 5.437 6.062 1.00 0.00 N ATOM 312 CA ALA A 21 4.412 6.281 5.163 1.00 0.00 C ATOM 313 C ALA A 21 5.577 6.923 5.905 1.00 0.00 C ATOM 314 O ALA A 21 6.729 6.823 5.483 1.00 0.00 O ATOM 315 CB ALA A 21 3.524 7.351 4.544 1.00 0.00 C ATOM 0 H ALA A 21 2.655 5.689 6.137 1.00 0.00 H new ATOM 0 HA ALA A 21 4.812 5.658 4.363 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.117 7.974 3.874 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.720 6.876 3.981 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.097 7.971 5.333 1.00 0.00 H new ATOM 321 N ILE A 22 5.268 7.573 7.024 1.00 0.00 N ATOM 322 CA ILE A 22 6.291 8.219 7.834 1.00 0.00 C ATOM 323 C ILE A 22 7.284 7.190 8.356 1.00 0.00 C ATOM 324 O ILE A 22 8.474 7.473 8.496 1.00 0.00 O ATOM 325 CB ILE A 22 5.673 8.977 9.024 1.00 0.00 C ATOM 326 CG1 ILE A 22 4.849 10.166 8.524 1.00 0.00 C ATOM 327 CG2 ILE A 22 6.761 9.440 9.981 1.00 0.00 C ATOM 328 CD1 ILE A 22 3.355 9.944 8.608 1.00 0.00 C ATOM 0 H ILE A 22 4.320 7.665 7.388 1.00 0.00 H new ATOM 0 HA ILE A 22 6.807 8.936 7.195 1.00 0.00 H new ATOM 0 HB ILE A 22 5.010 8.301 9.563 1.00 0.00 H new ATOM 0 HG12 ILE A 22 5.110 11.049 9.107 1.00 0.00 H new ATOM 0 HG13 ILE A 22 5.119 10.375 7.489 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.308 9.974 10.816 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.307 8.575 10.357 1.00 0.00 H new ATOM 0 HG23 ILE A 22 7.449 10.104 9.457 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.835 10.827 8.237 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.081 9.080 8.002 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.072 9.765 9.645 1.00 0.00 H new ATOM 340 N ASN A 23 6.786 5.988 8.629 1.00 0.00 N ATOM 341 CA ASN A 23 7.628 4.908 9.121 1.00 0.00 C ATOM 342 C ASN A 23 8.708 4.575 8.099 1.00 0.00 C ATOM 343 O ASN A 23 9.900 4.698 8.377 1.00 0.00 O ATOM 344 CB ASN A 23 6.785 3.664 9.415 1.00 0.00 C ATOM 345 CG ASN A 23 7.266 2.917 10.642 1.00 0.00 C ATOM 346 OD1 ASN A 23 7.972 1.914 10.535 1.00 0.00 O ATOM 347 ND2 ASN A 23 6.884 3.402 11.818 1.00 0.00 N ATOM 0 H ASN A 23 5.803 5.739 8.517 1.00 0.00 H new ATOM 0 HA ASN A 23 8.104 5.235 10.046 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.745 3.958 9.557 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.813 2.997 8.553 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.176 2.940 12.679 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.299 4.236 11.860 1.00 0.00 H new ATOM 354 N ILE A 24 8.277 4.157 6.912 1.00 0.00 N ATOM 355 CA ILE A 24 9.204 3.811 5.841 1.00 0.00 C ATOM 356 C ILE A 24 10.198 4.935 5.588 1.00 0.00 C ATOM 357 O ILE A 24 11.359 4.688 5.258 1.00 0.00 O ATOM 358 CB ILE A 24 8.457 3.498 4.530 1.00 0.00 C ATOM 359 CG1 ILE A 24 9.454 3.275 3.390 1.00 0.00 C ATOM 360 CG2 ILE A 24 7.495 4.625 4.186 1.00 0.00 C ATOM 361 CD1 ILE A 24 9.295 1.937 2.702 1.00 0.00 C ATOM 0 H ILE A 24 7.292 4.050 6.669 1.00 0.00 H new ATOM 0 HA ILE A 24 9.742 2.921 6.166 1.00 0.00 H new ATOM 0 HB ILE A 24 7.880 2.583 4.668 1.00 0.00 H new ATOM 0 HG12 ILE A 24 9.335 4.070 2.653 1.00 0.00 H new ATOM 0 HG13 ILE A 24 10.467 3.354 3.784 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.975 4.389 3.258 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.768 4.741 4.990 1.00 0.00 H new ATOM 0 HG23 ILE A 24 8.052 5.554 4.064 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.034 1.847 1.905 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.443 1.136 3.426 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.293 1.862 2.278 1.00 0.00 H new ATOM 373 N ALA A 25 9.741 6.172 5.745 1.00 0.00 N ATOM 374 CA ALA A 25 10.602 7.328 5.532 1.00 0.00 C ATOM 375 C ALA A 25 11.652 7.426 6.629 1.00 0.00 C ATOM 376 O ALA A 25 12.834 7.629 6.354 1.00 0.00 O ATOM 377 CB ALA A 25 9.778 8.605 5.465 1.00 0.00 C ATOM 0 H ALA A 25 8.785 6.399 6.017 1.00 0.00 H new ATOM 0 HA ALA A 25 11.115 7.200 4.579 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.439 9.457 5.306 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.068 8.537 4.640 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.235 8.737 6.401 1.00 0.00 H new ATOM 383 N SER A 26 11.217 7.264 7.871 1.00 0.00 N ATOM 384 CA SER A 26 12.127 7.319 9.004 1.00 0.00 C ATOM 385 C SER A 26 12.992 6.062 9.048 1.00 0.00 C ATOM 386 O SER A 26 13.884 5.941 9.889 1.00 0.00 O ATOM 387 CB SER A 26 11.345 7.467 10.310 1.00 0.00 C ATOM 388 OG SER A 26 11.551 8.744 10.887 1.00 0.00 O ATOM 0 H SER A 26 10.242 7.094 8.118 1.00 0.00 H new ATOM 0 HA SER A 26 12.775 8.188 8.886 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.282 7.318 10.120 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.655 6.693 11.012 1.00 0.00 H new ATOM 0 HG SER A 26 11.039 8.813 11.720 1.00 0.00 H new ATOM 394 N THR A 27 12.723 5.128 8.136 1.00 0.00 N ATOM 395 CA THR A 27 13.482 3.883 8.075 1.00 0.00 C ATOM 396 C THR A 27 14.681 4.024 7.142 1.00 0.00 C ATOM 397 O THR A 27 15.827 3.852 7.557 1.00 0.00 O ATOM 398 CB THR A 27 12.585 2.734 7.604 1.00 0.00 C ATOM 399 OG1 THR A 27 11.289 2.847 8.162 1.00 0.00 O ATOM 400 CG2 THR A 27 13.122 1.367 7.967 1.00 0.00 C ATOM 0 H THR A 27 11.988 5.211 7.433 1.00 0.00 H new ATOM 0 HA THR A 27 13.847 3.660 9.077 1.00 0.00 H new ATOM 0 HB THR A 27 12.556 2.819 6.518 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.882 3.691 7.875 1.00 0.00 H new ATOM 0 HG21 THR A 27 12.439 0.599 7.604 1.00 0.00 H new ATOM 0 HG22 THR A 27 14.101 1.227 7.509 1.00 0.00 H new ATOM 0 HG23 THR A 27 13.214 1.288 9.050 1.00 0.00 H new ATOM 408 N ALA A 28 14.405 4.338 5.879 1.00 0.00 N ATOM 409 CA ALA A 28 15.455 4.502 4.880 1.00 0.00 C ATOM 410 C ALA A 28 16.716 5.099 5.495 1.00 0.00 C ATOM 411 O ALA A 28 17.800 4.526 5.393 1.00 0.00 O ATOM 412 CB ALA A 28 14.961 5.374 3.734 1.00 0.00 C ATOM 0 H ALA A 28 13.460 4.484 5.523 1.00 0.00 H new ATOM 0 HA ALA A 28 15.707 3.515 4.491 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.755 5.488 2.996 1.00 0.00 H new ATOM 0 HB2 ALA A 28 14.095 4.905 3.267 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.679 6.354 4.118 1.00 0.00 H new ATOM 418 N HIS A 29 16.563 6.254 6.128 1.00 0.00 N ATOM 419 CA HIS A 29 17.689 6.935 6.757 1.00 0.00 C ATOM 420 C HIS A 29 18.503 5.969 7.618 1.00 0.00 C ATOM 421 O HIS A 29 19.726 5.890 7.492 1.00 0.00 O ATOM 422 CB HIS A 29 17.185 8.126 7.592 1.00 0.00 C ATOM 423 CG HIS A 29 17.334 7.960 9.076 1.00 0.00 C ATOM 424 ND1 HIS A 29 16.259 7.855 9.934 1.00 0.00 N ATOM 425 CD2 HIS A 29 18.440 7.877 9.852 1.00 0.00 C ATOM 426 CE1 HIS A 29 16.698 7.716 11.173 1.00 0.00 C ATOM 427 NE2 HIS A 29 18.017 7.726 11.148 1.00 0.00 N ATOM 0 H HIS A 29 15.671 6.740 6.220 1.00 0.00 H new ATOM 0 HA HIS A 29 18.347 7.312 5.974 1.00 0.00 H new ATOM 0 HB2 HIS A 29 17.725 9.022 7.284 1.00 0.00 H new ATOM 0 HB3 HIS A 29 16.133 8.293 7.363 1.00 0.00 H new ATOM 0 HD2 HIS A 29 19.465 7.921 9.514 1.00 0.00 H new ATOM 0 HE1 HIS A 29 16.083 7.612 12.054 1.00 0.00 H new ATOM 0 HE2 HIS A 29 18.625 7.636 11.962 1.00 0.00 H new ATOM 436 N ASP A 30 17.819 5.242 8.497 1.00 0.00 N ATOM 437 CA ASP A 30 18.478 4.288 9.383 1.00 0.00 C ATOM 438 C ASP A 30 19.208 3.210 8.588 1.00 0.00 C ATOM 439 O ASP A 30 20.146 2.587 9.087 1.00 0.00 O ATOM 440 CB ASP A 30 17.457 3.642 10.321 1.00 0.00 C ATOM 441 CG ASP A 30 17.685 4.020 11.772 1.00 0.00 C ATOM 442 OD1 ASP A 30 18.360 5.041 12.020 1.00 0.00 O ATOM 443 OD2 ASP A 30 17.192 3.294 12.659 1.00 0.00 O ATOM 0 H ASP A 30 16.807 5.296 8.615 1.00 0.00 H new ATOM 0 HA ASP A 30 19.213 4.834 9.974 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.453 3.943 10.023 1.00 0.00 H new ATOM 0 HB3 ASP A 30 17.508 2.558 10.218 1.00 0.00 H new ATOM 448 N VAL A 31 18.774 2.992 7.352 1.00 0.00 N ATOM 449 CA VAL A 31 19.391 1.987 6.494 1.00 0.00 C ATOM 450 C VAL A 31 20.713 2.488 5.933 1.00 0.00 C ATOM 451 O VAL A 31 21.776 1.947 6.241 1.00 0.00 O ATOM 452 CB VAL A 31 18.460 1.592 5.333 1.00 0.00 C ATOM 453 CG1 VAL A 31 18.817 0.211 4.805 1.00 0.00 C ATOM 454 CG2 VAL A 31 17.005 1.642 5.774 1.00 0.00 C ATOM 0 H VAL A 31 17.999 3.496 6.922 1.00 0.00 H new ATOM 0 HA VAL A 31 19.574 1.107 7.111 1.00 0.00 H new ATOM 0 HB VAL A 31 18.596 2.310 4.524 1.00 0.00 H new ATOM 0 HG11 VAL A 31 18.148 -0.049 3.985 1.00 0.00 H new ATOM 0 HG12 VAL A 31 19.846 0.214 4.446 1.00 0.00 H new ATOM 0 HG13 VAL A 31 18.713 -0.522 5.605 1.00 0.00 H new ATOM 0 HG21 VAL A 31 16.362 1.360 4.940 1.00 0.00 H new ATOM 0 HG22 VAL A 31 16.852 0.949 6.601 1.00 0.00 H new ATOM 0 HG23 VAL A 31 16.757 2.653 6.097 1.00 0.00 H new ATOM 464 N TYR A 32 20.645 3.532 5.119 1.00 0.00 N ATOM 465 CA TYR A 32 21.843 4.112 4.529 1.00 0.00 C ATOM 466 C TYR A 32 22.875 4.397 5.616 1.00 0.00 C ATOM 467 O TYR A 32 24.071 4.497 5.346 1.00 0.00 O ATOM 468 CB TYR A 32 21.497 5.401 3.781 1.00 0.00 C ATOM 469 CG TYR A 32 20.679 5.175 2.527 1.00 0.00 C ATOM 470 CD1 TYR A 32 21.129 4.329 1.523 1.00 0.00 C ATOM 471 CD2 TYR A 32 19.457 5.811 2.349 1.00 0.00 C ATOM 472 CE1 TYR A 32 20.386 4.123 0.375 1.00 0.00 C ATOM 473 CE2 TYR A 32 18.708 5.610 1.204 1.00 0.00 C ATOM 474 CZ TYR A 32 19.177 4.765 0.222 1.00 0.00 C ATOM 475 OH TYR A 32 18.436 4.563 -0.919 1.00 0.00 O ATOM 0 H TYR A 32 19.775 3.994 4.853 1.00 0.00 H new ATOM 0 HA TYR A 32 22.264 3.400 3.819 1.00 0.00 H new ATOM 0 HB2 TYR A 32 20.946 6.062 4.450 1.00 0.00 H new ATOM 0 HB3 TYR A 32 22.420 5.915 3.514 1.00 0.00 H new ATOM 0 HD1 TYR A 32 22.076 3.823 1.640 1.00 0.00 H new ATOM 0 HD2 TYR A 32 19.086 6.473 3.117 1.00 0.00 H new ATOM 0 HE1 TYR A 32 20.752 3.462 -0.397 1.00 0.00 H new ATOM 0 HE2 TYR A 32 17.760 6.113 1.080 1.00 0.00 H new ATOM 0 HH TYR A 32 17.610 5.088 -0.870 1.00 0.00 H new ATOM 485 N SER A 33 22.391 4.522 6.848 1.00 0.00 N ATOM 486 CA SER A 33 23.249 4.791 7.994 1.00 0.00 C ATOM 487 C SER A 33 24.086 3.571 8.351 1.00 0.00 C ATOM 488 O SER A 33 25.316 3.609 8.300 1.00 0.00 O ATOM 489 CB SER A 33 22.397 5.194 9.194 1.00 0.00 C ATOM 490 OG SER A 33 23.002 6.248 9.923 1.00 0.00 O ATOM 0 H SER A 33 21.401 4.440 7.078 1.00 0.00 H new ATOM 0 HA SER A 33 23.923 5.606 7.730 1.00 0.00 H new ATOM 0 HB2 SER A 33 21.409 5.504 8.854 1.00 0.00 H new ATOM 0 HB3 SER A 33 22.253 4.333 9.847 1.00 0.00 H new ATOM 0 HG SER A 33 22.434 6.487 10.685 1.00 0.00 H new ATOM 496 N PHE A 34 23.408 2.487 8.706 1.00 0.00 N ATOM 497 CA PHE A 34 24.083 1.247 9.068 1.00 0.00 C ATOM 498 C PHE A 34 24.290 0.376 7.835 1.00 0.00 C ATOM 499 O PHE A 34 24.435 -0.842 7.935 1.00 0.00 O ATOM 500 CB PHE A 34 23.272 0.486 10.121 1.00 0.00 C ATOM 501 CG PHE A 34 22.990 1.289 11.359 1.00 0.00 C ATOM 502 CD1 PHE A 34 23.742 2.415 11.660 1.00 0.00 C ATOM 503 CD2 PHE A 34 21.973 0.917 12.224 1.00 0.00 C ATOM 504 CE1 PHE A 34 23.483 3.153 12.799 1.00 0.00 C ATOM 505 CE2 PHE A 34 21.709 1.652 13.364 1.00 0.00 C ATOM 506 CZ PHE A 34 22.465 2.772 13.652 1.00 0.00 C ATOM 0 H PHE A 34 22.390 2.441 8.751 1.00 0.00 H new ATOM 0 HA PHE A 34 25.058 1.495 9.489 1.00 0.00 H new ATOM 0 HB2 PHE A 34 22.327 0.169 9.680 1.00 0.00 H new ATOM 0 HB3 PHE A 34 23.813 -0.418 10.400 1.00 0.00 H new ATOM 0 HD1 PHE A 34 24.539 2.718 10.997 1.00 0.00 H new ATOM 0 HD2 PHE A 34 21.379 0.042 12.004 1.00 0.00 H new ATOM 0 HE1 PHE A 34 24.076 4.027 13.023 1.00 0.00 H new ATOM 0 HE2 PHE A 34 20.913 1.351 14.029 1.00 0.00 H new ATOM 0 HZ PHE A 34 22.261 3.349 14.542 1.00 0.00 H new ATOM 516 N PHE A 35 24.294 1.018 6.672 1.00 0.00 N ATOM 517 CA PHE A 35 24.475 0.317 5.405 1.00 0.00 C ATOM 518 C PHE A 35 25.952 0.179 5.058 1.00 0.00 C ATOM 519 O PHE A 35 26.416 -0.909 4.716 1.00 0.00 O ATOM 520 CB PHE A 35 23.751 1.066 4.280 1.00 0.00 C ATOM 521 CG PHE A 35 22.617 0.316 3.627 1.00 0.00 C ATOM 522 CD1 PHE A 35 22.247 -0.960 4.037 1.00 0.00 C ATOM 523 CD2 PHE A 35 21.923 0.901 2.579 1.00 0.00 C ATOM 524 CE1 PHE A 35 21.211 -1.629 3.412 1.00 0.00 C ATOM 525 CE2 PHE A 35 20.887 0.236 1.955 1.00 0.00 C ATOM 526 CZ PHE A 35 20.532 -1.031 2.371 1.00 0.00 C ATOM 0 H PHE A 35 24.173 2.027 6.580 1.00 0.00 H new ATOM 0 HA PHE A 35 24.051 -0.681 5.511 1.00 0.00 H new ATOM 0 HB2 PHE A 35 23.361 2.001 4.682 1.00 0.00 H new ATOM 0 HB3 PHE A 35 24.480 1.328 3.513 1.00 0.00 H new ATOM 0 HD1 PHE A 35 22.774 -1.433 4.852 1.00 0.00 H new ATOM 0 HD2 PHE A 35 22.197 1.891 2.246 1.00 0.00 H new ATOM 0 HE1 PHE A 35 20.933 -2.620 3.739 1.00 0.00 H new ATOM 0 HE2 PHE A 35 20.355 0.707 1.142 1.00 0.00 H new ATOM 0 HZ PHE A 35 19.723 -1.554 1.882 1.00 0.00 H new ATOM 536 N LYS A 36 26.677 1.293 5.143 1.00 0.00 N ATOM 537 CA LYS A 36 28.108 1.322 4.838 1.00 0.00 C ATOM 538 C LYS A 36 28.760 -0.039 5.043 1.00 0.00 C ATOM 539 O LYS A 36 29.367 -0.583 4.121 1.00 0.00 O ATOM 540 CB LYS A 36 28.813 2.370 5.700 1.00 0.00 C ATOM 541 CG LYS A 36 29.089 3.673 4.970 1.00 0.00 C ATOM 542 CD LYS A 36 28.420 4.849 5.659 1.00 0.00 C ATOM 543 CE LYS A 36 29.443 5.841 6.185 1.00 0.00 C ATOM 544 NZ LYS A 36 29.063 6.377 7.522 1.00 0.00 N ATOM 0 H LYS A 36 26.293 2.196 5.423 1.00 0.00 H new ATOM 0 HA LYS A 36 28.211 1.587 3.786 1.00 0.00 H new ATOM 0 HB2 LYS A 36 28.201 2.578 6.578 1.00 0.00 H new ATOM 0 HB3 LYS A 36 29.756 1.958 6.059 1.00 0.00 H new ATOM 0 HG2 LYS A 36 30.165 3.843 4.920 1.00 0.00 H new ATOM 0 HG3 LYS A 36 28.730 3.599 3.943 1.00 0.00 H new ATOM 0 HD2 LYS A 36 27.752 5.350 4.959 1.00 0.00 H new ATOM 0 HD3 LYS A 36 27.805 4.487 6.483 1.00 0.00 H new ATOM 0 HE2 LYS A 36 30.417 5.356 6.252 1.00 0.00 H new ATOM 0 HE3 LYS A 36 29.545 6.665 5.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 29.787 7.050 7.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 28.146 6.862 7.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 28.991 5.594 8.202 1.00 0.00 H new ATOM 558 N PRO A 37 28.638 -0.622 6.248 1.00 0.00 N ATOM 559 CA PRO A 37 29.210 -1.924 6.542 1.00 0.00 C ATOM 560 C PRO A 37 29.158 -2.841 5.328 1.00 0.00 C ATOM 561 O PRO A 37 30.027 -3.692 5.140 1.00 0.00 O ATOM 562 CB PRO A 37 28.321 -2.461 7.677 1.00 0.00 C ATOM 563 CG PRO A 37 27.413 -1.331 8.076 1.00 0.00 C ATOM 564 CD PRO A 37 27.934 -0.085 7.410 1.00 0.00 C ATOM 0 HA PRO A 37 30.263 -1.867 6.817 1.00 0.00 H new ATOM 0 HB2 PRO A 37 27.744 -3.324 7.343 1.00 0.00 H new ATOM 0 HB3 PRO A 37 28.926 -2.790 8.522 1.00 0.00 H new ATOM 0 HG2 PRO A 37 26.388 -1.533 7.766 1.00 0.00 H new ATOM 0 HG3 PRO A 37 27.400 -1.212 9.159 1.00 0.00 H new ATOM 0 HD2 PRO A 37 27.127 0.589 7.121 1.00 0.00 H new ATOM 0 HD3 PRO A 37 28.600 0.477 8.064 1.00 0.00 H new ATOM 572 N LYS A 38 28.137 -2.649 4.496 1.00 0.00 N ATOM 573 CA LYS A 38 27.976 -3.449 3.290 1.00 0.00 C ATOM 574 C LYS A 38 26.749 -3.018 2.487 1.00 0.00 C ATOM 575 O LYS A 38 25.940 -3.857 2.095 1.00 0.00 O ATOM 576 CB LYS A 38 27.869 -4.933 3.646 1.00 0.00 C ATOM 577 CG LYS A 38 26.835 -5.232 4.720 1.00 0.00 C ATOM 578 CD LYS A 38 26.452 -6.703 4.726 1.00 0.00 C ATOM 579 CE LYS A 38 27.679 -7.597 4.778 1.00 0.00 C ATOM 580 NZ LYS A 38 27.313 -9.040 4.815 1.00 0.00 N ATOM 0 H LYS A 38 27.411 -1.947 4.637 1.00 0.00 H new ATOM 0 HA LYS A 38 28.858 -3.289 2.670 1.00 0.00 H new ATOM 0 HB2 LYS A 38 27.619 -5.496 2.747 1.00 0.00 H new ATOM 0 HB3 LYS A 38 28.843 -5.288 3.983 1.00 0.00 H new ATOM 0 HG2 LYS A 38 27.231 -4.954 5.696 1.00 0.00 H new ATOM 0 HG3 LYS A 38 25.946 -4.624 4.551 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.813 -6.910 5.584 1.00 0.00 H new ATOM 0 HD3 LYS A 38 25.871 -6.932 3.833 1.00 0.00 H new ATOM 0 HE2 LYS A 38 28.306 -7.404 3.908 1.00 0.00 H new ATOM 0 HE3 LYS A 38 28.271 -7.350 5.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 28.178 -9.617 4.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 26.736 -9.230 5.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 26.770 -9.282 3.962 1.00 0.00 H new ATOM 594 N HIS A 39 26.624 -1.708 2.240 1.00 0.00 N ATOM 595 CA HIS A 39 25.505 -1.164 1.472 1.00 0.00 C ATOM 596 C HIS A 39 24.943 -2.191 0.494 1.00 0.00 C ATOM 597 O HIS A 39 23.811 -2.651 0.643 1.00 0.00 O ATOM 598 CB HIS A 39 25.969 0.076 0.709 1.00 0.00 C ATOM 599 CG HIS A 39 25.537 1.355 1.336 1.00 0.00 C ATOM 600 ND1 HIS A 39 26.378 2.107 2.117 1.00 0.00 N ATOM 601 CD2 HIS A 39 24.349 2.004 1.322 1.00 0.00 C ATOM 602 CE1 HIS A 39 25.734 3.159 2.568 1.00 0.00 C ATOM 603 NE2 HIS A 39 24.499 3.127 2.099 1.00 0.00 N ATOM 0 H HIS A 39 27.289 -1.005 2.564 1.00 0.00 H new ATOM 0 HA HIS A 39 24.711 -0.899 2.170 1.00 0.00 H new ATOM 0 HB2 HIS A 39 27.057 0.064 0.639 1.00 0.00 H new ATOM 0 HB3 HIS A 39 25.584 0.031 -0.310 1.00 0.00 H new ATOM 0 HD2 HIS A 39 23.455 1.698 0.800 1.00 0.00 H new ATOM 0 HE1 HIS A 39 26.144 3.922 3.213 1.00 0.00 H new ATOM 0 HE2 HIS A 39 23.776 3.822 2.284 1.00 0.00 H new