USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 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+ -176:sc= -0.478 (180deg=-0.602) 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=-0.12) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 70:sc= -1.02 USER MOD Single : A 29 HIS : no HE2:sc= -2.24! C(o=-2.2!,f=-6.9!) 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= -7.18! C(o=-7.2!,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 6 -18.220 3.529 7.834 1.00 0.00 N ATOM 82 CA LYS A 6 -17.640 2.525 6.960 1.00 0.00 C ATOM 83 C LYS A 6 -16.483 3.138 6.187 1.00 0.00 C ATOM 84 O LYS A 6 -15.627 2.433 5.650 1.00 0.00 O ATOM 85 CB LYS A 6 -18.689 1.971 5.993 1.00 0.00 C ATOM 86 CG LYS A 6 -20.005 1.609 6.662 1.00 0.00 C ATOM 87 CD LYS A 6 -21.188 2.199 5.914 1.00 0.00 C ATOM 88 CE LYS A 6 -21.876 3.284 6.726 1.00 0.00 C ATOM 89 NZ LYS A 6 -22.823 4.082 5.898 1.00 0.00 N ATOM 0 HA LYS A 6 -17.274 1.698 7.568 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -18.879 2.710 5.214 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -18.286 1.086 5.501 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -20.106 0.525 6.707 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -20.004 1.972 7.690 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -20.849 2.613 4.964 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -21.902 1.410 5.681 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -22.415 2.829 7.557 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -21.125 3.946 7.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -23.271 4.811 6.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -22.305 4.537 5.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -23.555 3.455 5.507 1.00 0.00 H new ATOM 103 N ALA A 7 -16.456 4.468 6.160 1.00 0.00 N ATOM 104 CA ALA A 7 -15.398 5.195 5.477 1.00 0.00 C ATOM 105 C ALA A 7 -14.243 5.433 6.432 1.00 0.00 C ATOM 106 O ALA A 7 -13.081 5.225 6.086 1.00 0.00 O ATOM 107 CB ALA A 7 -15.923 6.513 4.929 1.00 0.00 C ATOM 0 H ALA A 7 -17.157 5.061 6.604 1.00 0.00 H new ATOM 0 HA ALA A 7 -15.043 4.599 4.636 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -15.117 7.043 4.421 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -16.730 6.318 4.223 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -16.299 7.124 5.749 1.00 0.00 H new ATOM 113 N ILE A 8 -14.577 5.850 7.647 1.00 0.00 N ATOM 114 CA ILE A 8 -13.567 6.089 8.664 1.00 0.00 C ATOM 115 C ILE A 8 -12.876 4.783 9.024 1.00 0.00 C ATOM 116 O ILE A 8 -11.747 4.776 9.514 1.00 0.00 O ATOM 117 CB ILE A 8 -14.171 6.721 9.934 1.00 0.00 C ATOM 118 CG1 ILE A 8 -13.082 7.409 10.755 1.00 0.00 C ATOM 119 CG2 ILE A 8 -14.883 5.669 10.771 1.00 0.00 C ATOM 120 CD1 ILE A 8 -13.584 7.978 12.063 1.00 0.00 C ATOM 0 H ILE A 8 -15.535 6.028 7.949 1.00 0.00 H new ATOM 0 HA ILE A 8 -12.843 6.791 8.251 1.00 0.00 H new ATOM 0 HB ILE A 8 -14.903 7.470 9.631 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -12.286 6.693 10.961 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -12.644 8.212 10.163 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -15.302 6.136 11.662 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -15.685 5.220 10.185 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -14.173 4.897 11.066 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -12.759 8.452 12.594 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -14.360 8.718 11.864 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -13.996 7.175 12.675 1.00 0.00 H new ATOM 132 N LYS A 9 -13.562 3.675 8.755 1.00 0.00 N ATOM 133 CA LYS A 9 -13.017 2.354 9.027 1.00 0.00 C ATOM 134 C LYS A 9 -11.981 1.996 7.972 1.00 0.00 C ATOM 135 O LYS A 9 -10.808 1.774 8.281 1.00 0.00 O ATOM 136 CB LYS A 9 -14.133 1.308 9.041 1.00 0.00 C ATOM 137 CG LYS A 9 -14.582 0.915 10.439 1.00 0.00 C ATOM 138 CD LYS A 9 -16.045 0.502 10.461 1.00 0.00 C ATOM 139 CE LYS A 9 -16.546 0.272 11.881 1.00 0.00 C ATOM 140 NZ LYS A 9 -15.475 0.482 12.895 1.00 0.00 N ATOM 0 H LYS A 9 -14.497 3.669 8.348 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.541 2.366 10.007 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -14.989 1.695 8.489 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -13.791 0.417 8.515 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.966 0.093 10.802 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -14.429 1.752 11.120 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -16.648 1.274 9.983 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -16.174 -0.410 9.878 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -17.376 0.948 12.086 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -16.933 -0.743 11.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -15.841 0.249 13.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -14.665 -0.133 12.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -15.170 1.476 12.877 1.00 0.00 H new ATOM 154 N LYS A 10 -12.420 1.962 6.719 1.00 0.00 N ATOM 155 CA LYS A 10 -11.525 1.649 5.614 1.00 0.00 C ATOM 156 C LYS A 10 -10.379 2.650 5.569 1.00 0.00 C ATOM 157 O LYS A 10 -9.267 2.320 5.156 1.00 0.00 O ATOM 158 CB LYS A 10 -12.287 1.654 4.286 1.00 0.00 C ATOM 159 CG LYS A 10 -12.386 3.029 3.643 1.00 0.00 C ATOM 160 CD LYS A 10 -13.010 2.955 2.258 1.00 0.00 C ATOM 161 CE LYS A 10 -13.873 4.173 1.973 1.00 0.00 C ATOM 162 NZ LYS A 10 -14.022 4.420 0.512 1.00 0.00 N ATOM 0 H LYS A 10 -13.385 2.146 6.445 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.115 0.651 5.771 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -11.794 0.973 3.592 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -13.292 1.267 4.453 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.982 3.686 4.277 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.392 3.471 3.572 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -12.224 2.880 1.507 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -13.615 2.052 2.178 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -14.857 4.033 2.419 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.431 5.050 2.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.617 5.259 0.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.085 4.579 0.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -14.468 3.594 0.064 1.00 0.00 H new ATOM 176 N ALA A 11 -10.655 3.874 6.012 1.00 0.00 N ATOM 177 CA ALA A 11 -9.641 4.915 6.035 1.00 0.00 C ATOM 178 C ALA A 11 -8.638 4.645 7.142 1.00 0.00 C ATOM 179 O ALA A 11 -7.428 4.709 6.928 1.00 0.00 O ATOM 180 CB ALA A 11 -10.283 6.284 6.207 1.00 0.00 C ATOM 0 H ALA A 11 -11.569 4.165 6.358 1.00 0.00 H new ATOM 0 HA ALA A 11 -9.112 4.909 5.082 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -9.508 7.050 6.222 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -10.964 6.473 5.377 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -10.837 6.311 7.145 1.00 0.00 H new ATOM 186 N GLY A 12 -9.148 4.316 8.322 1.00 0.00 N ATOM 187 CA GLY A 12 -8.274 4.014 9.433 1.00 0.00 C ATOM 188 C GLY A 12 -7.377 2.840 9.116 1.00 0.00 C ATOM 189 O GLY A 12 -6.375 2.607 9.794 1.00 0.00 O ATOM 0 H GLY A 12 -10.145 4.254 8.527 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.666 4.887 9.669 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.870 3.792 10.318 1.00 0.00 H new ATOM 193 N ALA A 13 -7.735 2.101 8.066 1.00 0.00 N ATOM 194 CA ALA A 13 -6.954 0.945 7.646 1.00 0.00 C ATOM 195 C ALA A 13 -5.733 1.383 6.845 1.00 0.00 C ATOM 196 O ALA A 13 -4.603 1.012 7.163 1.00 0.00 O ATOM 197 CB ALA A 13 -7.813 -0.006 6.829 1.00 0.00 C ATOM 0 H ALA A 13 -8.559 2.284 7.494 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.608 0.421 8.537 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.215 -0.864 6.523 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.654 -0.347 7.433 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -8.187 0.510 5.945 1.00 0.00 H new ATOM 203 N ALA A 14 -5.968 2.182 5.808 1.00 0.00 N ATOM 204 CA ALA A 14 -4.887 2.678 4.966 1.00 0.00 C ATOM 205 C ALA A 14 -4.089 3.751 5.693 1.00 0.00 C ATOM 206 O ALA A 14 -2.859 3.761 5.653 1.00 0.00 O ATOM 207 CB ALA A 14 -5.439 3.221 3.657 1.00 0.00 C ATOM 0 H ALA A 14 -6.897 2.499 5.532 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.218 1.847 4.742 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.618 3.587 3.040 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.965 2.427 3.127 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.130 4.038 3.865 1.00 0.00 H new ATOM 213 N ILE A 15 -4.797 4.645 6.368 1.00 0.00 N ATOM 214 CA ILE A 15 -4.156 5.715 7.118 1.00 0.00 C ATOM 215 C ILE A 15 -3.393 5.137 8.307 1.00 0.00 C ATOM 216 O ILE A 15 -2.396 5.704 8.754 1.00 0.00 O ATOM 217 CB ILE A 15 -5.185 6.758 7.608 1.00 0.00 C ATOM 218 CG1 ILE A 15 -5.578 7.687 6.459 1.00 0.00 C ATOM 219 CG2 ILE A 15 -4.633 7.564 8.776 1.00 0.00 C ATOM 220 CD1 ILE A 15 -6.544 7.061 5.477 1.00 0.00 C ATOM 0 H ILE A 15 -5.816 4.650 6.412 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.458 6.220 6.450 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.072 6.227 7.955 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.027 8.591 6.871 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.678 7.992 5.926 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.378 8.291 9.101 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.396 6.893 9.602 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.729 8.086 8.463 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.778 7.778 4.690 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.091 6.173 5.037 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.460 6.781 5.996 1.00 0.00 H new ATOM 232 N GLY A 16 -3.867 3.999 8.807 1.00 0.00 N ATOM 233 CA GLY A 16 -3.217 3.355 9.930 1.00 0.00 C ATOM 234 C GLY A 16 -1.850 2.813 9.563 1.00 0.00 C ATOM 235 O GLY A 16 -0.883 3.004 10.300 1.00 0.00 O ATOM 0 H GLY A 16 -4.691 3.513 8.453 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.116 4.068 10.748 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.844 2.541 10.293 1.00 0.00 H new ATOM 239 N LYS A 17 -1.768 2.143 8.418 1.00 0.00 N ATOM 240 CA LYS A 17 -0.503 1.584 7.956 1.00 0.00 C ATOM 241 C LYS A 17 0.369 2.679 7.351 1.00 0.00 C ATOM 242 O LYS A 17 1.577 2.513 7.194 1.00 0.00 O ATOM 243 CB LYS A 17 -0.748 0.477 6.928 1.00 0.00 C ATOM 244 CG LYS A 17 -1.620 0.911 5.760 1.00 0.00 C ATOM 245 CD LYS A 17 -0.793 1.169 4.511 1.00 0.00 C ATOM 246 CE LYS A 17 -0.043 -0.076 4.067 1.00 0.00 C ATOM 247 NZ LYS A 17 0.545 0.086 2.708 1.00 0.00 N ATOM 0 H LYS A 17 -2.558 1.975 7.796 1.00 0.00 H new ATOM 0 HA LYS A 17 0.016 1.153 8.812 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.212 0.130 6.545 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.218 -0.371 7.425 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.362 0.140 5.553 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.166 1.815 6.029 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.445 1.507 3.706 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.082 1.972 4.705 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.750 -0.297 4.782 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.721 -0.929 4.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.048 -0.784 2.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.214 0.271 2.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.212 0.884 2.711 1.00 0.00 H new ATOM 261 N GLY A 18 -0.259 3.803 7.020 1.00 0.00 N ATOM 262 CA GLY A 18 0.466 4.919 6.443 1.00 0.00 C ATOM 263 C GLY A 18 1.301 5.651 7.473 1.00 0.00 C ATOM 264 O GLY A 18 2.400 6.115 7.175 1.00 0.00 O ATOM 0 H GLY A 18 -1.259 3.960 7.142 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.113 4.556 5.644 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.241 5.614 5.990 1.00 0.00 H new ATOM 268 N LEU A 19 0.777 5.750 8.691 1.00 0.00 N ATOM 269 CA LEU A 19 1.484 6.424 9.773 1.00 0.00 C ATOM 270 C LEU A 19 2.534 5.502 10.377 1.00 0.00 C ATOM 271 O LEU A 19 3.666 5.912 10.633 1.00 0.00 O ATOM 272 CB LEU A 19 0.501 6.879 10.853 1.00 0.00 C ATOM 273 CG LEU A 19 0.132 8.364 10.812 1.00 0.00 C ATOM 274 CD1 LEU A 19 -1.162 8.612 11.572 1.00 0.00 C ATOM 275 CD2 LEU A 19 1.259 9.210 11.387 1.00 0.00 C ATOM 0 H LEU A 19 -0.134 5.372 8.952 1.00 0.00 H new ATOM 0 HA LEU A 19 1.983 7.302 9.362 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.412 6.291 10.762 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.929 6.654 11.830 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.018 8.653 9.772 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.409 9.673 11.533 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.967 8.034 11.118 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.038 8.307 12.611 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.979 10.263 11.350 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.441 8.919 12.422 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.165 9.055 10.802 1.00 0.00 H new ATOM 287 N ARG A 20 2.150 4.249 10.593 1.00 0.00 N ATOM 288 CA ARG A 20 3.056 3.258 11.157 1.00 0.00 C ATOM 289 C ARG A 20 4.169 2.937 10.168 1.00 0.00 C ATOM 290 O ARG A 20 5.329 2.778 10.549 1.00 0.00 O ATOM 291 CB ARG A 20 2.290 1.983 11.520 1.00 0.00 C ATOM 292 CG ARG A 20 2.903 1.214 12.677 1.00 0.00 C ATOM 293 CD ARG A 20 3.573 -0.064 12.201 1.00 0.00 C ATOM 294 NE ARG A 20 2.790 -0.742 11.172 1.00 0.00 N ATOM 295 CZ ARG A 20 1.736 -1.509 11.433 1.00 0.00 C ATOM 296 NH1 ARG A 20 1.339 -1.689 12.686 1.00 0.00 N ATOM 297 NH2 ARG A 20 1.078 -2.094 10.441 1.00 0.00 N ATOM 0 H ARG A 20 1.216 3.896 10.385 1.00 0.00 H new ATOM 0 HA ARG A 20 3.500 3.670 12.063 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.263 2.246 11.773 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.247 1.334 10.646 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.634 1.842 13.186 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.129 0.971 13.405 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.562 0.170 11.808 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.717 -0.735 13.048 1.00 0.00 H new ATOM 0 HE ARG A 20 3.067 -0.620 10.198 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.843 -1.239 13.450 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.530 -2.278 12.885 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.381 -1.956 9.477 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.269 -2.682 10.642 1.00 0.00 H new ATOM 311 N ALA A 21 3.806 2.852 8.892 1.00 0.00 N ATOM 312 CA ALA A 21 4.772 2.562 7.841 1.00 0.00 C ATOM 313 C ALA A 21 5.693 3.755 7.620 1.00 0.00 C ATOM 314 O ALA A 21 6.892 3.596 7.393 1.00 0.00 O ATOM 315 CB ALA A 21 4.054 2.198 6.551 1.00 0.00 C ATOM 0 H ALA A 21 2.849 2.980 8.562 1.00 0.00 H new ATOM 0 HA ALA A 21 5.379 1.712 8.152 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.788 1.984 5.774 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.433 1.318 6.716 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.426 3.031 6.237 1.00 0.00 H new ATOM 321 N ILE A 22 5.121 4.954 7.701 1.00 0.00 N ATOM 322 CA ILE A 22 5.887 6.179 7.521 1.00 0.00 C ATOM 323 C ILE A 22 6.913 6.329 8.640 1.00 0.00 C ATOM 324 O ILE A 22 7.991 6.884 8.435 1.00 0.00 O ATOM 325 CB ILE A 22 4.959 7.422 7.482 1.00 0.00 C ATOM 326 CG1 ILE A 22 4.347 7.604 6.086 1.00 0.00 C ATOM 327 CG2 ILE A 22 5.711 8.684 7.888 1.00 0.00 C ATOM 328 CD1 ILE A 22 4.262 6.329 5.273 1.00 0.00 C ATOM 0 H ILE A 22 4.129 5.101 7.890 1.00 0.00 H new ATOM 0 HA ILE A 22 6.406 6.112 6.565 1.00 0.00 H new ATOM 0 HB ILE A 22 4.155 7.253 8.199 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.346 8.021 6.192 1.00 0.00 H new ATOM 0 HG13 ILE A 22 4.939 8.334 5.535 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.035 9.538 7.851 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.095 8.569 8.902 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.542 8.849 7.202 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.818 6.546 4.301 1.00 0.00 H new ATOM 0 HD12 ILE A 22 5.262 5.920 5.132 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.644 5.602 5.800 1.00 0.00 H new ATOM 340 N ASN A 23 6.573 5.820 9.820 1.00 0.00 N ATOM 341 CA ASN A 23 7.473 5.889 10.962 1.00 0.00 C ATOM 342 C ASN A 23 8.698 5.018 10.715 1.00 0.00 C ATOM 343 O ASN A 23 9.822 5.515 10.632 1.00 0.00 O ATOM 344 CB ASN A 23 6.755 5.439 12.236 1.00 0.00 C ATOM 345 CG ASN A 23 7.249 6.173 13.467 1.00 0.00 C ATOM 346 OD1 ASN A 23 8.443 6.170 13.768 1.00 0.00 O ATOM 347 ND2 ASN A 23 6.331 6.806 14.188 1.00 0.00 N ATOM 0 H ASN A 23 5.684 5.357 10.008 1.00 0.00 H new ATOM 0 HA ASN A 23 7.794 6.923 11.091 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.683 5.604 12.124 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.900 4.367 12.372 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.605 7.316 15.028 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.352 6.782 13.902 1.00 0.00 H new ATOM 354 N ILE A 24 8.469 3.716 10.581 1.00 0.00 N ATOM 355 CA ILE A 24 9.552 2.781 10.325 1.00 0.00 C ATOM 356 C ILE A 24 10.279 3.154 9.040 1.00 0.00 C ATOM 357 O ILE A 24 11.478 2.912 8.900 1.00 0.00 O ATOM 358 CB ILE A 24 9.036 1.334 10.211 1.00 0.00 C ATOM 359 CG1 ILE A 24 10.125 0.423 9.640 1.00 0.00 C ATOM 360 CG2 ILE A 24 7.787 1.288 9.344 1.00 0.00 C ATOM 361 CD1 ILE A 24 9.954 -1.033 10.012 1.00 0.00 C ATOM 0 H ILE A 24 7.545 3.288 10.646 1.00 0.00 H new ATOM 0 HA ILE A 24 10.238 2.839 11.170 1.00 0.00 H new ATOM 0 HB ILE A 24 8.778 0.974 11.207 1.00 0.00 H new ATOM 0 HG12 ILE A 24 10.130 0.514 8.554 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.097 0.768 9.993 1.00 0.00 H new ATOM 0 HG21 ILE A 24 7.432 0.260 9.271 1.00 0.00 H new ATOM 0 HG22 ILE A 24 7.011 1.909 9.791 1.00 0.00 H new ATOM 0 HG23 ILE A 24 8.022 1.662 8.348 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.762 -1.618 9.572 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.979 -1.137 11.097 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.997 -1.395 9.635 1.00 0.00 H new ATOM 373 N ALA A 25 9.546 3.752 8.105 1.00 0.00 N ATOM 374 CA ALA A 25 10.126 4.166 6.838 1.00 0.00 C ATOM 375 C ALA A 25 11.012 5.384 7.034 1.00 0.00 C ATOM 376 O ALA A 25 12.105 5.466 6.474 1.00 0.00 O ATOM 377 CB ALA A 25 9.037 4.448 5.813 1.00 0.00 C ATOM 0 H ALA A 25 8.552 3.959 8.203 1.00 0.00 H new ATOM 0 HA ALA A 25 10.742 3.351 6.458 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.494 4.756 4.872 1.00 0.00 H new ATOM 0 HB2 ALA A 25 8.447 3.546 5.651 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.389 5.244 6.180 1.00 0.00 H new ATOM 383 N SER A 26 10.548 6.317 7.853 1.00 0.00 N ATOM 384 CA SER A 26 11.318 7.512 8.143 1.00 0.00 C ATOM 385 C SER A 26 12.629 7.115 8.808 1.00 0.00 C ATOM 386 O SER A 26 13.595 7.878 8.817 1.00 0.00 O ATOM 387 CB SER A 26 10.527 8.452 9.053 1.00 0.00 C ATOM 388 OG SER A 26 11.257 9.635 9.325 1.00 0.00 O ATOM 0 H SER A 26 9.645 6.268 8.325 1.00 0.00 H new ATOM 0 HA SER A 26 11.527 8.038 7.211 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.578 8.707 8.580 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.291 7.944 9.988 1.00 0.00 H new ATOM 0 HG SER A 26 10.728 10.219 9.908 1.00 0.00 H new ATOM 394 N THR A 27 12.651 5.900 9.355 1.00 0.00 N ATOM 395 CA THR A 27 13.838 5.376 10.015 1.00 0.00 C ATOM 396 C THR A 27 14.699 4.589 9.032 1.00 0.00 C ATOM 397 O THR A 27 15.925 4.691 9.040 1.00 0.00 O ATOM 398 CB THR A 27 13.441 4.484 11.193 1.00 0.00 C ATOM 399 OG1 THR A 27 12.224 3.808 10.925 1.00 0.00 O ATOM 400 CG2 THR A 27 13.268 5.248 12.488 1.00 0.00 C ATOM 0 H THR A 27 11.856 5.261 9.352 1.00 0.00 H new ATOM 0 HA THR A 27 14.420 6.218 10.389 1.00 0.00 H new ATOM 0 HB THR A 27 14.264 3.779 11.312 1.00 0.00 H new ATOM 0 HG1 THR A 27 12.369 3.139 10.224 1.00 0.00 H new ATOM 0 HG21 THR A 27 12.987 4.557 13.283 1.00 0.00 H new ATOM 0 HG22 THR A 27 14.206 5.739 12.749 1.00 0.00 H new ATOM 0 HG23 THR A 27 12.487 5.999 12.366 1.00 0.00 H new ATOM 408 N ALA A 28 14.040 3.799 8.188 1.00 0.00 N ATOM 409 CA ALA A 28 14.732 2.984 7.198 1.00 0.00 C ATOM 410 C ALA A 28 15.606 3.836 6.288 1.00 0.00 C ATOM 411 O ALA A 28 16.732 3.462 5.966 1.00 0.00 O ATOM 412 CB ALA A 28 13.728 2.189 6.375 1.00 0.00 C ATOM 0 H ALA A 28 13.024 3.707 8.172 1.00 0.00 H new ATOM 0 HA ALA A 28 15.383 2.291 7.731 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.258 1.584 5.639 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.153 1.538 7.033 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.053 2.875 5.863 1.00 0.00 H new ATOM 418 N HIS A 29 15.082 4.984 5.874 1.00 0.00 N ATOM 419 CA HIS A 29 15.824 5.883 4.999 1.00 0.00 C ATOM 420 C HIS A 29 17.118 6.336 5.672 1.00 0.00 C ATOM 421 O HIS A 29 18.168 6.411 5.033 1.00 0.00 O ATOM 422 CB HIS A 29 14.957 7.092 4.616 1.00 0.00 C ATOM 423 CG HIS A 29 15.211 8.320 5.436 1.00 0.00 C ATOM 424 ND1 HIS A 29 14.678 8.511 6.693 1.00 0.00 N ATOM 425 CD2 HIS A 29 15.949 9.425 5.172 1.00 0.00 C ATOM 426 CE1 HIS A 29 15.077 9.679 7.166 1.00 0.00 C ATOM 427 NE2 HIS A 29 15.850 10.251 6.264 1.00 0.00 N ATOM 0 H HIS A 29 14.151 5.313 6.129 1.00 0.00 H new ATOM 0 HA HIS A 29 16.084 5.345 4.087 1.00 0.00 H new ATOM 0 HB2 HIS A 29 15.129 7.329 3.566 1.00 0.00 H new ATOM 0 HB3 HIS A 29 13.907 6.816 4.713 1.00 0.00 H new ATOM 0 HD1 HIS A 29 14.070 7.853 7.182 1.00 0.00 H new ATOM 0 HD2 HIS A 29 16.511 9.620 4.270 1.00 0.00 H new ATOM 0 HE1 HIS A 29 14.814 10.094 8.128 1.00 0.00 H new ATOM 436 N ASP A 30 17.033 6.631 6.966 1.00 0.00 N ATOM 437 CA ASP A 30 18.195 7.069 7.728 1.00 0.00 C ATOM 438 C ASP A 30 19.224 5.952 7.836 1.00 0.00 C ATOM 439 O ASP A 30 20.409 6.158 7.568 1.00 0.00 O ATOM 440 CB ASP A 30 17.774 7.526 9.126 1.00 0.00 C ATOM 441 CG ASP A 30 17.712 9.036 9.246 1.00 0.00 C ATOM 442 OD1 ASP A 30 18.759 9.690 9.056 1.00 0.00 O ATOM 443 OD2 ASP A 30 16.617 9.564 9.530 1.00 0.00 O ATOM 0 H ASP A 30 16.171 6.574 7.508 1.00 0.00 H new ATOM 0 HA ASP A 30 18.648 7.909 7.201 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.797 7.105 9.364 1.00 0.00 H new ATOM 0 HB3 ASP A 30 18.478 7.134 9.861 1.00 0.00 H new ATOM 448 N VAL A 31 18.765 4.768 8.223 1.00 0.00 N ATOM 449 CA VAL A 31 19.650 3.618 8.357 1.00 0.00 C ATOM 450 C VAL A 31 20.237 3.237 7.006 1.00 0.00 C ATOM 451 O VAL A 31 21.454 3.254 6.820 1.00 0.00 O ATOM 452 CB VAL A 31 18.918 2.402 8.958 1.00 0.00 C ATOM 453 CG1 VAL A 31 19.892 1.261 9.207 1.00 0.00 C ATOM 454 CG2 VAL A 31 18.204 2.791 10.244 1.00 0.00 C ATOM 0 H VAL A 31 17.788 4.579 8.449 1.00 0.00 H new ATOM 0 HA VAL A 31 20.452 3.906 9.037 1.00 0.00 H new ATOM 0 HB VAL A 31 18.170 2.061 8.242 1.00 0.00 H new ATOM 0 HG11 VAL A 31 19.357 0.412 9.631 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.354 0.965 8.265 1.00 0.00 H new ATOM 0 HG13 VAL A 31 20.665 1.587 9.903 1.00 0.00 H new ATOM 0 HG21 VAL A 31 17.693 1.920 10.654 1.00 0.00 H new ATOM 0 HG22 VAL A 31 18.932 3.159 10.967 1.00 0.00 H new ATOM 0 HG23 VAL A 31 17.475 3.574 10.033 1.00 0.00 H new ATOM 464 N TYR A 32 19.366 2.914 6.058 1.00 0.00 N ATOM 465 CA TYR A 32 19.805 2.554 4.716 1.00 0.00 C ATOM 466 C TYR A 32 20.802 3.588 4.207 1.00 0.00 C ATOM 467 O TYR A 32 21.636 3.303 3.348 1.00 0.00 O ATOM 468 CB TYR A 32 18.609 2.463 3.765 1.00 0.00 C ATOM 469 CG TYR A 32 18.809 1.481 2.634 1.00 0.00 C ATOM 470 CD1 TYR A 32 19.033 0.133 2.890 1.00 0.00 C ATOM 471 CD2 TYR A 32 18.774 1.899 1.308 1.00 0.00 C ATOM 472 CE1 TYR A 32 19.218 -0.768 1.859 1.00 0.00 C ATOM 473 CE2 TYR A 32 18.958 1.003 0.273 1.00 0.00 C ATOM 474 CZ TYR A 32 19.179 -0.329 0.553 1.00 0.00 C ATOM 475 OH TYR A 32 19.363 -1.224 -0.475 1.00 0.00 O ATOM 0 H TYR A 32 18.355 2.894 6.193 1.00 0.00 H new ATOM 0 HA TYR A 32 20.288 1.578 4.755 1.00 0.00 H new ATOM 0 HB2 TYR A 32 17.725 2.175 4.333 1.00 0.00 H new ATOM 0 HB3 TYR A 32 18.412 3.450 3.347 1.00 0.00 H new ATOM 0 HD1 TYR A 32 19.063 -0.216 3.912 1.00 0.00 H new ATOM 0 HD2 TYR A 32 18.600 2.941 1.084 1.00 0.00 H new ATOM 0 HE1 TYR A 32 19.392 -1.812 2.075 1.00 0.00 H new ATOM 0 HE2 TYR A 32 18.929 1.344 -0.751 1.00 0.00 H new ATOM 0 HH TYR A 32 19.305 -0.754 -1.333 1.00 0.00 H new ATOM 485 N SER A 33 20.702 4.792 4.761 1.00 0.00 N ATOM 486 CA SER A 33 21.580 5.897 4.398 1.00 0.00 C ATOM 487 C SER A 33 23.027 5.584 4.750 1.00 0.00 C ATOM 488 O SER A 33 23.880 5.455 3.872 1.00 0.00 O ATOM 489 CB SER A 33 21.140 7.154 5.133 1.00 0.00 C ATOM 490 OG SER A 33 21.105 8.274 4.264 1.00 0.00 O ATOM 0 H SER A 33 20.011 5.028 5.473 1.00 0.00 H new ATOM 0 HA SER A 33 21.514 6.051 3.321 1.00 0.00 H new ATOM 0 HB2 SER A 33 20.153 6.997 5.567 1.00 0.00 H new ATOM 0 HB3 SER A 33 21.823 7.353 5.959 1.00 0.00 H new ATOM 0 HG SER A 33 20.817 9.067 4.763 1.00 0.00 H new ATOM 496 N PHE A 34 23.290 5.454 6.045 1.00 0.00 N ATOM 497 CA PHE A 34 24.631 5.143 6.525 1.00 0.00 C ATOM 498 C PHE A 34 24.965 3.675 6.267 1.00 0.00 C ATOM 499 O PHE A 34 26.051 3.202 6.603 1.00 0.00 O ATOM 500 CB PHE A 34 24.744 5.456 8.019 1.00 0.00 C ATOM 501 CG PHE A 34 25.026 6.902 8.313 1.00 0.00 C ATOM 502 CD1 PHE A 34 24.124 7.888 7.943 1.00 0.00 C ATOM 503 CD2 PHE A 34 26.192 7.275 8.960 1.00 0.00 C ATOM 504 CE1 PHE A 34 24.383 9.219 8.212 1.00 0.00 C ATOM 505 CE2 PHE A 34 26.457 8.604 9.231 1.00 0.00 C ATOM 506 CZ PHE A 34 25.550 9.577 8.857 1.00 0.00 C ATOM 0 H PHE A 34 22.592 5.559 6.782 1.00 0.00 H new ATOM 0 HA PHE A 34 25.345 5.761 5.981 1.00 0.00 H new ATOM 0 HB2 PHE A 34 23.816 5.168 8.513 1.00 0.00 H new ATOM 0 HB3 PHE A 34 25.537 4.845 8.450 1.00 0.00 H new ATOM 0 HD1 PHE A 34 23.209 7.613 7.439 1.00 0.00 H new ATOM 0 HD2 PHE A 34 26.903 6.518 9.256 1.00 0.00 H new ATOM 0 HE1 PHE A 34 23.673 9.978 7.918 1.00 0.00 H new ATOM 0 HE2 PHE A 34 27.371 8.882 9.734 1.00 0.00 H new ATOM 0 HZ PHE A 34 25.754 10.616 9.069 1.00 0.00 H new ATOM 516 N PHE A 35 24.012 2.962 5.672 1.00 0.00 N ATOM 517 CA PHE A 35 24.175 1.545 5.362 1.00 0.00 C ATOM 518 C PHE A 35 25.319 1.293 4.385 1.00 0.00 C ATOM 519 O PHE A 35 26.248 0.547 4.692 1.00 0.00 O ATOM 520 CB PHE A 35 22.873 0.982 4.790 1.00 0.00 C ATOM 521 CG PHE A 35 22.331 -0.160 5.586 1.00 0.00 C ATOM 522 CD1 PHE A 35 22.188 -0.062 6.959 1.00 0.00 C ATOM 523 CD2 PHE A 35 21.984 -1.341 4.958 1.00 0.00 C ATOM 524 CE1 PHE A 35 21.706 -1.129 7.694 1.00 0.00 C ATOM 525 CE2 PHE A 35 21.507 -2.412 5.684 1.00 0.00 C ATOM 526 CZ PHE A 35 21.366 -2.307 7.053 1.00 0.00 C ATOM 0 H PHE A 35 23.110 3.348 5.393 1.00 0.00 H new ATOM 0 HA PHE A 35 24.422 1.037 6.294 1.00 0.00 H new ATOM 0 HB2 PHE A 35 22.127 1.776 4.750 1.00 0.00 H new ATOM 0 HB3 PHE A 35 23.045 0.654 3.765 1.00 0.00 H new ATOM 0 HD1 PHE A 35 22.455 0.856 7.461 1.00 0.00 H new ATOM 0 HD2 PHE A 35 22.088 -1.426 3.886 1.00 0.00 H new ATOM 0 HE1 PHE A 35 21.595 -1.043 8.765 1.00 0.00 H new ATOM 0 HE2 PHE A 35 21.244 -3.332 5.182 1.00 0.00 H new ATOM 0 HZ PHE A 35 20.991 -3.144 7.623 1.00 0.00 H new ATOM 536 N LYS A 36 25.231 1.902 3.205 1.00 0.00 N ATOM 537 CA LYS A 36 26.246 1.740 2.161 1.00 0.00 C ATOM 538 C LYS A 36 27.613 1.404 2.750 1.00 0.00 C ATOM 539 O LYS A 36 28.208 0.378 2.419 1.00 0.00 O ATOM 540 CB LYS A 36 26.346 3.017 1.322 1.00 0.00 C ATOM 541 CG LYS A 36 25.639 2.923 -0.020 1.00 0.00 C ATOM 542 CD LYS A 36 24.483 3.904 -0.109 1.00 0.00 C ATOM 543 CE LYS A 36 24.247 4.358 -1.540 1.00 0.00 C ATOM 544 NZ LYS A 36 22.799 4.390 -1.884 1.00 0.00 N ATOM 0 H LYS A 36 24.461 2.518 2.944 1.00 0.00 H new ATOM 0 HA LYS A 36 25.938 0.908 1.528 1.00 0.00 H new ATOM 0 HB2 LYS A 36 25.923 3.847 1.888 1.00 0.00 H new ATOM 0 HB3 LYS A 36 27.398 3.249 1.153 1.00 0.00 H new ATOM 0 HG2 LYS A 36 26.350 3.123 -0.822 1.00 0.00 H new ATOM 0 HG3 LYS A 36 25.269 1.908 -0.167 1.00 0.00 H new ATOM 0 HD2 LYS A 36 23.578 3.438 0.280 1.00 0.00 H new ATOM 0 HD3 LYS A 36 24.690 4.770 0.519 1.00 0.00 H new ATOM 0 HE2 LYS A 36 24.675 5.351 -1.681 1.00 0.00 H new ATOM 0 HE3 LYS A 36 24.767 3.687 -2.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 22.683 4.705 -2.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 22.395 3.438 -1.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 22.306 5.050 -1.249 1.00 0.00 H new ATOM 558 N PRO A 37 28.128 2.272 3.628 1.00 0.00 N ATOM 559 CA PRO A 37 29.432 2.083 4.270 1.00 0.00 C ATOM 560 C PRO A 37 29.655 0.651 4.751 1.00 0.00 C ATOM 561 O PRO A 37 30.795 0.197 4.860 1.00 0.00 O ATOM 562 CB PRO A 37 29.370 3.042 5.456 1.00 0.00 C ATOM 563 CG PRO A 37 28.474 4.143 5.004 1.00 0.00 C ATOM 564 CD PRO A 37 27.474 3.520 4.063 1.00 0.00 C ATOM 0 HA PRO A 37 30.256 2.273 3.583 1.00 0.00 H new ATOM 0 HB2 PRO A 37 28.975 2.549 6.344 1.00 0.00 H new ATOM 0 HB3 PRO A 37 30.360 3.418 5.714 1.00 0.00 H new ATOM 0 HG2 PRO A 37 27.972 4.608 5.852 1.00 0.00 H new ATOM 0 HG3 PRO A 37 29.043 4.926 4.503 1.00 0.00 H new ATOM 0 HD2 PRO A 37 26.525 3.321 4.562 1.00 0.00 H new ATOM 0 HD3 PRO A 37 27.259 4.174 3.218 1.00 0.00 H new ATOM 572 N LYS A 38 28.567 -0.054 5.043 1.00 0.00 N ATOM 573 CA LYS A 38 28.654 -1.432 5.517 1.00 0.00 C ATOM 574 C LYS A 38 27.796 -2.364 4.668 1.00 0.00 C ATOM 575 O LYS A 38 28.297 -3.325 4.083 1.00 0.00 O ATOM 576 CB LYS A 38 28.221 -1.519 6.983 1.00 0.00 C ATOM 577 CG LYS A 38 29.306 -1.108 7.967 1.00 0.00 C ATOM 578 CD LYS A 38 28.884 0.093 8.798 1.00 0.00 C ATOM 579 CE LYS A 38 28.896 -0.225 10.286 1.00 0.00 C ATOM 580 NZ LYS A 38 28.502 0.952 11.108 1.00 0.00 N ATOM 0 H LYS A 38 27.616 0.305 4.960 1.00 0.00 H new ATOM 0 HA LYS A 38 29.693 -1.749 5.430 1.00 0.00 H new ATOM 0 HB2 LYS A 38 27.348 -0.884 7.133 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.913 -2.542 7.202 1.00 0.00 H new ATOM 0 HG2 LYS A 38 29.535 -1.945 8.627 1.00 0.00 H new ATOM 0 HG3 LYS A 38 30.220 -0.871 7.423 1.00 0.00 H new ATOM 0 HD2 LYS A 38 29.555 0.929 8.598 1.00 0.00 H new ATOM 0 HD3 LYS A 38 27.884 0.409 8.501 1.00 0.00 H new ATOM 0 HE2 LYS A 38 28.215 -1.052 10.486 1.00 0.00 H new ATOM 0 HE3 LYS A 38 29.893 -0.555 10.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 28.523 0.694 12.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 29.167 1.733 10.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 27.541 1.252 10.847 1.00 0.00 H new ATOM 594 N HIS A 39 26.502 -2.076 4.611 1.00 0.00 N ATOM 595 CA HIS A 39 25.568 -2.888 3.836 1.00 0.00 C ATOM 596 C HIS A 39 25.670 -4.362 4.222 1.00 0.00 C ATOM 597 O HIS A 39 25.031 -4.808 5.175 1.00 0.00 O ATOM 598 CB HIS A 39 25.829 -2.713 2.337 1.00 0.00 C ATOM 599 CG HIS A 39 24.965 -1.672 1.703 1.00 0.00 C ATOM 600 ND1 HIS A 39 24.254 -0.749 2.435 1.00 0.00 N ATOM 601 CD2 HIS A 39 24.697 -1.406 0.402 1.00 0.00 C ATOM 602 CE1 HIS A 39 23.584 0.041 1.615 1.00 0.00 C ATOM 603 NE2 HIS A 39 23.836 -0.336 0.376 1.00 0.00 N ATOM 0 H HIS A 39 26.073 -1.285 5.092 1.00 0.00 H new ATOM 0 HA HIS A 39 24.557 -2.548 4.061 1.00 0.00 H new ATOM 0 HB2 HIS A 39 26.875 -2.447 2.186 1.00 0.00 H new ATOM 0 HB3 HIS A 39 25.666 -3.666 1.833 1.00 0.00 H new ATOM 0 HD2 HIS A 39 25.087 -1.936 -0.454 1.00 0.00 H new ATOM 0 HE1 HIS A 39 22.940 0.856 1.909 1.00 0.00 H new ATOM 0 HE2 HIS A 39 23.454 0.097 -0.465 1.00 0.00 H new