USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 127 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 8 CYS SG : rot 174:sc= -1.28 USER MOD Set 1.2: A 10 CYS SG : rot -99:sc= 0.536 USER MOD Set 1.3: A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.134 K(o=-0.13,f=-1) USER MOD Single : A 14 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0105) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc=-0.000519 K(o=-0.00052,f=-2.1!) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HE2:sc= -1.23 K(o=-1.2,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 48 N ARG A 4 6.594 1.122 -1.109 1.00 0.00 N ATOM 49 CA ARG A 4 5.762 2.225 -0.615 1.00 0.00 C ATOM 50 C ARG A 4 4.784 2.745 -1.671 1.00 0.00 C ATOM 51 O ARG A 4 3.705 3.230 -1.334 1.00 0.00 O ATOM 52 CB ARG A 4 6.620 3.383 -0.094 1.00 0.00 C ATOM 53 CG ARG A 4 8.009 3.475 -0.707 1.00 0.00 C ATOM 54 CD ARG A 4 9.012 4.006 0.299 1.00 0.00 C ATOM 55 NE ARG A 4 10.369 3.538 0.023 1.00 0.00 N ATOM 56 CZ ARG A 4 11.403 3.747 0.834 1.00 0.00 C ATOM 57 NH1 ARG A 4 11.241 4.415 1.970 1.00 0.00 N ATOM 58 NH2 ARG A 4 12.604 3.286 0.509 1.00 0.00 N ATOM 0 HA ARG A 4 5.178 1.813 0.208 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.093 4.319 -0.280 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.721 3.284 0.987 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.323 2.491 -1.054 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.983 4.128 -1.580 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.995 5.096 0.286 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.719 3.695 1.302 1.00 0.00 H new ATOM 0 HE ARG A 4 10.533 3.021 -0.841 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.320 4.771 2.225 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.038 4.572 2.587 1.00 0.00 H new ATOM 0 HH21 ARG A 4 12.734 2.772 -0.362 1.00 0.00 H new ATOM 0 HH22 ARG A 4 13.397 3.446 1.130 1.00 0.00 H new ATOM 72 N ASN A 5 5.161 2.649 -2.942 1.00 0.00 N ATOM 73 CA ASN A 5 4.302 3.117 -4.028 1.00 0.00 C ATOM 74 C ASN A 5 3.093 2.196 -4.235 1.00 0.00 C ATOM 75 O ASN A 5 2.269 2.435 -5.117 1.00 0.00 O ATOM 76 CB ASN A 5 5.102 3.220 -5.327 1.00 0.00 C ATOM 77 CG ASN A 5 4.403 4.068 -6.371 1.00 0.00 C ATOM 78 OD1 ASN A 5 3.755 5.063 -6.047 1.00 0.00 O ATOM 79 ND2 ASN A 5 4.530 3.677 -7.634 1.00 0.00 N ATOM 0 H ASN A 5 6.051 2.254 -3.246 1.00 0.00 H new ATOM 0 HA ASN A 5 3.929 4.103 -3.749 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.082 3.646 -5.114 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.269 2.220 -5.728 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.081 4.208 -8.380 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.077 2.846 -7.858 1.00 0.00 H new ATOM 86 N ASP A 6 2.994 1.145 -3.424 1.00 0.00 N ATOM 87 CA ASP A 6 1.894 0.195 -3.522 1.00 0.00 C ATOM 88 C ASP A 6 0.929 0.366 -2.350 1.00 0.00 C ATOM 89 O ASP A 6 1.347 0.671 -1.233 1.00 0.00 O ATOM 90 CB ASP A 6 2.441 -1.238 -3.549 1.00 0.00 C ATOM 91 CG ASP A 6 1.349 -2.290 -3.497 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.869 -2.595 -2.386 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.976 -2.810 -4.571 1.00 0.00 O ATOM 0 H ASP A 6 3.668 0.931 -2.688 1.00 0.00 H new ATOM 0 HA ASP A 6 1.350 0.388 -4.447 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.031 -1.379 -4.455 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.115 -1.380 -2.704 1.00 0.00 H new ATOM 98 N PRO A 7 -0.378 0.165 -2.588 1.00 0.00 N ATOM 99 CA PRO A 7 -1.404 0.290 -1.552 1.00 0.00 C ATOM 100 C PRO A 7 -0.989 -0.377 -0.241 1.00 0.00 C ATOM 101 O PRO A 7 -0.680 -1.568 -0.209 1.00 0.00 O ATOM 102 CB PRO A 7 -2.629 -0.422 -2.158 1.00 0.00 C ATOM 103 CG PRO A 7 -2.167 -1.004 -3.460 1.00 0.00 C ATOM 104 CD PRO A 7 -0.967 -0.206 -3.877 1.00 0.00 C ATOM 0 HA PRO A 7 -1.592 1.332 -1.294 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.997 -1.202 -1.491 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.450 0.278 -2.313 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.913 -2.058 -3.346 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.953 -0.946 -4.213 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.279 -0.793 -4.485 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.244 0.669 -4.465 1.00 0.00 H new ATOM 112 N CYS A 8 -0.982 0.408 0.836 1.00 0.00 N ATOM 113 CA CYS A 8 -0.604 -0.084 2.161 1.00 0.00 C ATOM 114 C CYS A 8 -1.194 -1.469 2.432 1.00 0.00 C ATOM 115 O CYS A 8 -2.365 -1.718 2.145 1.00 0.00 O ATOM 116 CB CYS A 8 -1.076 0.901 3.233 1.00 0.00 C ATOM 117 SG CYS A 8 -0.353 0.628 4.867 1.00 0.00 S ATOM 0 H CYS A 8 -1.236 1.396 0.816 1.00 0.00 H new ATOM 0 HA CYS A 8 0.482 -0.169 2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.838 1.914 2.908 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.161 0.839 3.314 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.708 1.591 5.665 1.00 0.00 H new ATOM 123 N PRO A 9 -0.388 -2.393 2.987 1.00 0.00 N ATOM 124 CA PRO A 9 -0.841 -3.755 3.291 1.00 0.00 C ATOM 125 C PRO A 9 -2.056 -3.773 4.214 1.00 0.00 C ATOM 126 O PRO A 9 -2.819 -4.739 4.228 1.00 0.00 O ATOM 127 CB PRO A 9 0.369 -4.404 3.981 1.00 0.00 C ATOM 128 CG PRO A 9 1.254 -3.270 4.377 1.00 0.00 C ATOM 129 CD PRO A 9 1.021 -2.190 3.362 1.00 0.00 C ATOM 0 HA PRO A 9 -1.160 -4.280 2.391 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.061 -4.984 4.851 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.885 -5.089 3.308 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.014 -2.920 5.381 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.300 -3.577 4.388 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.189 -1.198 3.781 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.686 -2.291 2.504 1.00 0.00 H new ATOM 137 N CYS A 10 -2.232 -2.703 4.983 1.00 0.00 N ATOM 138 CA CYS A 10 -3.357 -2.605 5.906 1.00 0.00 C ATOM 139 C CYS A 10 -4.684 -2.689 5.155 1.00 0.00 C ATOM 140 O CYS A 10 -5.625 -3.339 5.609 1.00 0.00 O ATOM 141 CB CYS A 10 -3.282 -1.300 6.701 1.00 0.00 C ATOM 142 SG CYS A 10 -3.561 0.190 5.713 1.00 0.00 S ATOM 0 H CYS A 10 -1.611 -1.893 4.985 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.301 -3.444 6.600 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.020 -1.334 7.503 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.302 -1.231 7.172 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.418 0.729 5.409 1.00 0.00 H new ATOM 148 N GLY A 11 -4.749 -2.026 4.005 1.00 0.00 N ATOM 149 CA GLY A 11 -5.963 -2.038 3.209 1.00 0.00 C ATOM 150 C GLY A 11 -6.885 -0.880 3.534 1.00 0.00 C ATOM 151 O GLY A 11 -8.104 -1.042 3.580 1.00 0.00 O ATOM 0 H GLY A 11 -3.983 -1.481 3.610 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.700 -2.002 2.152 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.492 -2.976 3.375 1.00 0.00 H new ATOM 155 N SER A 12 -6.302 0.293 3.762 1.00 0.00 N ATOM 156 CA SER A 12 -7.081 1.482 4.087 1.00 0.00 C ATOM 157 C SER A 12 -7.465 2.245 2.822 1.00 0.00 C ATOM 158 O SER A 12 -8.580 2.752 2.705 1.00 0.00 O ATOM 159 CB SER A 12 -6.290 2.396 5.026 1.00 0.00 C ATOM 160 OG SER A 12 -6.547 2.079 6.383 1.00 0.00 O ATOM 0 H SER A 12 -5.294 0.445 3.728 1.00 0.00 H new ATOM 0 HA SER A 12 -7.994 1.160 4.588 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.224 2.297 4.822 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.556 3.436 4.836 1.00 0.00 H new ATOM 0 HG SER A 12 -6.029 2.676 6.962 1.00 0.00 H new ATOM 166 N GLY A 13 -6.532 2.322 1.879 1.00 0.00 N ATOM 167 CA GLY A 13 -6.791 3.024 0.635 1.00 0.00 C ATOM 168 C GLY A 13 -5.592 3.823 0.162 1.00 0.00 C ATOM 169 O GLY A 13 -5.394 4.004 -1.039 1.00 0.00 O ATOM 0 H GLY A 13 -5.601 1.911 1.954 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.071 2.304 -0.134 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.641 3.694 0.769 1.00 0.00 H new ATOM 173 N LYS A 14 -4.792 4.300 1.109 1.00 0.00 N ATOM 174 CA LYS A 14 -3.605 5.084 0.786 1.00 0.00 C ATOM 175 C LYS A 14 -2.359 4.205 0.789 1.00 0.00 C ATOM 176 O LYS A 14 -2.208 3.329 1.640 1.00 0.00 O ATOM 177 CB LYS A 14 -3.436 6.228 1.786 1.00 0.00 C ATOM 178 CG LYS A 14 -4.448 7.348 1.607 1.00 0.00 C ATOM 179 CD LYS A 14 -5.238 7.601 2.881 1.00 0.00 C ATOM 180 CE LYS A 14 -6.566 8.279 2.589 1.00 0.00 C ATOM 181 NZ LYS A 14 -6.382 9.618 1.964 1.00 0.00 N ATOM 0 H LYS A 14 -4.944 4.157 2.108 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.735 5.500 -0.213 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.521 5.831 2.797 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.431 6.639 1.689 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.932 8.261 1.312 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.133 7.094 0.798 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.416 6.656 3.393 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.651 8.224 3.556 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.158 7.648 1.926 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.130 8.386 3.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.308 10.075 1.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.782 10.207 2.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.927 9.508 1.036 1.00 0.00 H new ATOM 195 N LYS A 15 -1.465 4.445 -0.167 1.00 0.00 N ATOM 196 CA LYS A 15 -0.233 3.673 -0.266 1.00 0.00 C ATOM 197 C LYS A 15 0.586 3.795 1.017 1.00 0.00 C ATOM 198 O LYS A 15 0.281 4.613 1.884 1.00 0.00 O ATOM 199 CB LYS A 15 0.594 4.134 -1.468 1.00 0.00 C ATOM 200 CG LYS A 15 0.684 5.644 -1.606 1.00 0.00 C ATOM 201 CD LYS A 15 0.176 6.115 -2.960 1.00 0.00 C ATOM 202 CE LYS A 15 -1.294 6.499 -2.900 1.00 0.00 C ATOM 203 NZ LYS A 15 -1.689 7.364 -4.046 1.00 0.00 N ATOM 0 H LYS A 15 -1.571 5.166 -0.881 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.499 2.625 -0.407 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.601 3.725 -1.383 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.158 3.721 -2.377 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.103 6.117 -0.814 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.719 5.961 -1.475 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.764 6.971 -3.293 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.317 5.325 -3.698 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.905 5.597 -2.899 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.495 7.021 -1.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.698 7.604 -3.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.124 8.237 -4.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.521 6.856 -4.938 1.00 0.00 H new ATOM 217 N TYR A 16 1.622 2.970 1.135 1.00 0.00 N ATOM 218 CA TYR A 16 2.483 2.974 2.314 1.00 0.00 C ATOM 219 C TYR A 16 2.925 4.390 2.690 1.00 0.00 C ATOM 220 O TYR A 16 2.569 4.901 3.750 1.00 0.00 O ATOM 221 CB TYR A 16 3.710 2.098 2.060 1.00 0.00 C ATOM 222 CG TYR A 16 4.112 1.239 3.237 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.158 0.614 4.028 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.452 1.057 3.553 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.528 -0.169 5.104 1.00 0.00 C ATOM 226 CE2 TYR A 16 5.831 0.276 4.629 1.00 0.00 C ATOM 227 CZ TYR A 16 4.864 -0.335 5.402 1.00 0.00 C ATOM 228 OH TYR A 16 5.238 -1.114 6.472 1.00 0.00 O ATOM 0 H TYR A 16 1.887 2.287 0.425 1.00 0.00 H new ATOM 0 HA TYR A 16 1.908 2.573 3.149 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.511 1.452 1.205 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.549 2.738 1.788 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.110 0.742 3.799 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.210 1.533 2.949 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.774 -0.649 5.710 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.877 0.145 4.863 1.00 0.00 H new ATOM 0 HH TYR A 16 6.215 -1.127 6.542 1.00 0.00 H new ATOM 238 N LYS A 17 3.713 5.011 1.818 1.00 0.00 N ATOM 239 CA LYS A 17 4.218 6.363 2.060 1.00 0.00 C ATOM 240 C LYS A 17 3.093 7.334 2.413 1.00 0.00 C ATOM 241 O LYS A 17 3.291 8.272 3.183 1.00 0.00 O ATOM 242 CB LYS A 17 4.975 6.870 0.832 1.00 0.00 C ATOM 243 CG LYS A 17 4.199 6.716 -0.467 1.00 0.00 C ATOM 244 CD LYS A 17 4.294 7.966 -1.328 1.00 0.00 C ATOM 245 CE LYS A 17 4.576 7.624 -2.783 1.00 0.00 C ATOM 246 NZ LYS A 17 3.721 8.409 -3.715 1.00 0.00 N ATOM 0 H LYS A 17 4.018 4.601 0.935 1.00 0.00 H new ATOM 0 HA LYS A 17 4.896 6.313 2.912 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.221 7.922 0.976 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.918 6.330 0.748 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.584 5.861 -1.022 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.153 6.506 -0.244 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.362 8.527 -1.260 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.084 8.612 -0.946 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.626 7.817 -3.004 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.407 6.559 -2.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.945 8.146 -4.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.719 8.206 -3.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.901 9.424 -3.579 1.00 0.00 H new ATOM 260 N GLN A 18 1.915 7.108 1.841 1.00 0.00 N ATOM 261 CA GLN A 18 0.764 7.971 2.093 1.00 0.00 C ATOM 262 C GLN A 18 -0.102 7.435 3.224 1.00 0.00 C ATOM 263 O GLN A 18 -1.240 7.871 3.398 1.00 0.00 O ATOM 264 CB GLN A 18 -0.092 8.089 0.837 1.00 0.00 C ATOM 265 CG GLN A 18 0.703 8.417 -0.416 1.00 0.00 C ATOM 266 CD GLN A 18 0.949 9.904 -0.577 1.00 0.00 C ATOM 267 OE1 GLN A 18 1.289 10.597 0.382 1.00 0.00 O ATOM 268 NE2 GLN A 18 0.778 10.404 -1.796 1.00 0.00 N ATOM 0 H GLN A 18 1.731 6.336 1.200 1.00 0.00 H new ATOM 0 HA GLN A 18 1.151 8.949 2.379 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.626 7.151 0.683 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.844 8.862 0.992 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.660 7.896 -0.382 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.168 8.044 -1.289 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.496 9.793 -2.563 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.929 11.398 -1.965 1.00 0.00 H new ATOM 277 N CYS A 19 0.419 6.480 3.980 1.00 0.00 N ATOM 278 CA CYS A 19 -0.344 5.895 5.068 1.00 0.00 C ATOM 279 C CYS A 19 0.571 5.411 6.188 1.00 0.00 C ATOM 280 O CYS A 19 0.606 6.003 7.267 1.00 0.00 O ATOM 281 CB CYS A 19 -1.199 4.752 4.523 1.00 0.00 C ATOM 282 SG CYS A 19 -2.747 4.493 5.422 1.00 0.00 S ATOM 0 H CYS A 19 1.357 6.098 3.861 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.995 6.657 5.496 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.428 4.952 3.476 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.616 3.831 4.552 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.401 3.506 4.885 1.00 0.00 H new ATOM 288 N HIS A 20 1.317 4.344 5.929 1.00 0.00 N ATOM 289 CA HIS A 20 2.234 3.803 6.924 1.00 0.00 C ATOM 290 C HIS A 20 3.664 4.257 6.636 1.00 0.00 C ATOM 291 O HIS A 20 4.113 5.273 7.162 1.00 0.00 O ATOM 292 CB HIS A 20 2.153 2.274 6.957 1.00 0.00 C ATOM 293 CG HIS A 20 1.094 1.754 7.875 1.00 0.00 C ATOM 294 ND1 HIS A 20 0.568 0.482 7.780 1.00 0.00 N ATOM 295 CD2 HIS A 20 0.460 2.342 8.916 1.00 0.00 C ATOM 296 CE1 HIS A 20 -0.343 0.311 8.721 1.00 0.00 C ATOM 297 NE2 HIS A 20 -0.428 1.426 9.424 1.00 0.00 N ATOM 0 H HIS A 20 1.305 3.839 5.043 1.00 0.00 H new ATOM 0 HA HIS A 20 1.942 4.183 7.903 1.00 0.00 H new ATOM 0 HB2 HIS A 20 1.962 1.906 5.949 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.119 1.873 7.265 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.840 -0.218 7.090 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.622 3.346 9.280 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.920 -0.587 8.887 1.00 0.00 H new