USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=5 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 179:sc= 0.219 USER MOD Set 1.2: A 10 CYS SG : rot -103:sc= 0.0358 USER MOD Set 1.3: A 19 CYS SG : rot -157:sc= 0.137 USER MOD Set 1.4: A 20 HIS : no HD1:sc= -0.262 K(o=0.13,f=-7.4!) USER MOD Single : A 5 ASN : amide:sc=-0.00896 X(o=-0.009,f=0.41) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0488 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 K(o=0,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 48 N ARG A 4 6.736 1.058 -1.321 1.00 0.00 N ATOM 49 CA ARG A 4 6.142 2.256 -0.742 1.00 0.00 C ATOM 50 C ARG A 4 5.102 2.889 -1.665 1.00 0.00 C ATOM 51 O ARG A 4 4.170 3.545 -1.202 1.00 0.00 O ATOM 52 CB ARG A 4 7.224 3.277 -0.410 1.00 0.00 C ATOM 53 CG ARG A 4 6.853 4.176 0.754 1.00 0.00 C ATOM 54 CD ARG A 4 8.046 4.979 1.238 1.00 0.00 C ATOM 55 NE ARG A 4 8.008 5.202 2.681 1.00 0.00 N ATOM 56 CZ ARG A 4 9.073 5.539 3.407 1.00 0.00 C ATOM 57 NH1 ARG A 4 10.257 5.693 2.830 1.00 0.00 N ATOM 58 NH2 ARG A 4 8.951 5.722 4.715 1.00 0.00 N ATOM 0 HA ARG A 4 5.633 1.950 0.172 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.151 2.753 -0.176 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.418 3.891 -1.289 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.055 4.854 0.452 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.464 3.571 1.573 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.965 4.455 0.976 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.069 5.940 0.723 1.00 0.00 H new ATOM 0 HE ARG A 4 7.114 5.093 3.161 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.356 5.553 1.824 1.00 0.00 H new ATOM 0 HH12 ARG A 4 11.068 5.951 3.392 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.043 5.605 5.164 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.766 5.980 5.272 1.00 0.00 H new ATOM 72 N ASN A 5 5.267 2.697 -2.967 1.00 0.00 N ATOM 73 CA ASN A 5 4.338 3.261 -3.941 1.00 0.00 C ATOM 74 C ASN A 5 3.127 2.349 -4.151 1.00 0.00 C ATOM 75 O ASN A 5 2.237 2.659 -4.942 1.00 0.00 O ATOM 76 CB ASN A 5 5.049 3.501 -5.274 1.00 0.00 C ATOM 77 CG ASN A 5 4.456 4.665 -6.044 1.00 0.00 C ATOM 78 OD1 ASN A 5 3.365 4.563 -6.606 1.00 0.00 O ATOM 79 ND2 ASN A 5 5.174 5.782 -6.075 1.00 0.00 N ATOM 0 H ASN A 5 6.032 2.158 -3.373 1.00 0.00 H new ATOM 0 HA ASN A 5 3.981 4.213 -3.548 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.106 3.692 -5.090 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.989 2.598 -5.882 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.826 6.598 -6.578 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.073 5.824 -5.596 1.00 0.00 H new ATOM 86 N ASP A 6 3.102 1.227 -3.439 1.00 0.00 N ATOM 87 CA ASP A 6 2.007 0.271 -3.544 1.00 0.00 C ATOM 88 C ASP A 6 1.060 0.409 -2.353 1.00 0.00 C ATOM 89 O ASP A 6 1.493 0.703 -1.238 1.00 0.00 O ATOM 90 CB ASP A 6 2.566 -1.157 -3.613 1.00 0.00 C ATOM 91 CG ASP A 6 1.485 -2.220 -3.543 1.00 0.00 C ATOM 92 OD1 ASP A 6 1.047 -2.549 -2.421 1.00 0.00 O ATOM 93 OD2 ASP A 6 1.078 -2.724 -4.611 1.00 0.00 O ATOM 0 H ASP A 6 3.832 0.957 -2.780 1.00 0.00 H new ATOM 0 HA ASP A 6 1.447 0.479 -4.456 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.127 -1.277 -4.540 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.269 -1.306 -2.793 1.00 0.00 H new ATOM 98 N PRO A 7 -0.251 0.197 -2.571 1.00 0.00 N ATOM 99 CA PRO A 7 -1.263 0.296 -1.519 1.00 0.00 C ATOM 100 C PRO A 7 -0.801 -0.328 -0.204 1.00 0.00 C ATOM 101 O PRO A 7 -0.501 -1.520 -0.142 1.00 0.00 O ATOM 102 CB PRO A 7 -2.465 -0.478 -2.093 1.00 0.00 C ATOM 103 CG PRO A 7 -2.031 -0.996 -3.431 1.00 0.00 C ATOM 104 CD PRO A 7 -0.861 -0.156 -3.856 1.00 0.00 C ATOM 0 HA PRO A 7 -1.490 1.334 -1.275 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.751 -1.297 -1.433 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.335 0.171 -2.191 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.751 -2.047 -3.367 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.842 -0.926 -4.156 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.173 -0.710 -4.495 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.174 0.726 -4.414 1.00 0.00 H new ATOM 112 N CYS A 8 -0.743 0.495 0.844 1.00 0.00 N ATOM 113 CA CYS A 8 -0.316 0.043 2.168 1.00 0.00 C ATOM 114 C CYS A 8 -0.922 -1.318 2.515 1.00 0.00 C ATOM 115 O CYS A 8 -2.108 -1.554 2.282 1.00 0.00 O ATOM 116 CB CYS A 8 -0.717 1.076 3.224 1.00 0.00 C ATOM 117 SG CYS A 8 0.016 0.794 4.852 1.00 0.00 S ATOM 0 H CYS A 8 -0.988 1.484 0.800 1.00 0.00 H new ATOM 0 HA CYS A 8 0.769 -0.064 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.428 2.067 2.875 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.803 1.076 3.322 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.362 1.734 5.667 1.00 0.00 H new ATOM 123 N PRO A 9 -0.115 -2.236 3.079 1.00 0.00 N ATOM 124 CA PRO A 9 -0.582 -3.574 3.455 1.00 0.00 C ATOM 125 C PRO A 9 -1.803 -3.530 4.367 1.00 0.00 C ATOM 126 O PRO A 9 -2.562 -4.496 4.450 1.00 0.00 O ATOM 127 CB PRO A 9 0.618 -4.192 4.192 1.00 0.00 C ATOM 128 CG PRO A 9 1.536 -3.053 4.487 1.00 0.00 C ATOM 129 CD PRO A 9 1.309 -2.049 3.395 1.00 0.00 C ATOM 0 HA PRO A 9 -0.898 -4.147 2.583 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.302 -4.688 5.109 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.111 -4.944 3.576 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.322 -2.622 5.465 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.575 -3.383 4.505 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.520 -1.033 3.728 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.945 -2.240 2.530 1.00 0.00 H new ATOM 137 N CYS A 10 -1.990 -2.405 5.053 1.00 0.00 N ATOM 138 CA CYS A 10 -3.123 -2.243 5.957 1.00 0.00 C ATOM 139 C CYS A 10 -4.444 -2.404 5.209 1.00 0.00 C ATOM 140 O CYS A 10 -5.417 -2.928 5.752 1.00 0.00 O ATOM 141 CB CYS A 10 -3.070 -0.874 6.638 1.00 0.00 C ATOM 142 SG CYS A 10 -3.269 0.524 5.509 1.00 0.00 S ATOM 0 H CYS A 10 -1.373 -1.595 5.000 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.061 -3.020 6.719 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.851 -0.828 7.397 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.116 -0.775 7.156 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.111 1.073 5.290 1.00 0.00 H new ATOM 148 N GLY A 11 -4.470 -1.950 3.960 1.00 0.00 N ATOM 149 CA GLY A 11 -5.675 -2.054 3.157 1.00 0.00 C ATOM 150 C GLY A 11 -6.683 -0.967 3.474 1.00 0.00 C ATOM 151 O GLY A 11 -7.888 -1.215 3.495 1.00 0.00 O ATOM 0 H GLY A 11 -3.678 -1.512 3.489 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.409 -2.001 2.101 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.134 -3.029 3.322 1.00 0.00 H new ATOM 155 N SER A 12 -6.189 0.243 3.719 1.00 0.00 N ATOM 156 CA SER A 12 -7.055 1.372 4.036 1.00 0.00 C ATOM 157 C SER A 12 -7.464 2.115 2.768 1.00 0.00 C ATOM 158 O SER A 12 -8.593 2.595 2.654 1.00 0.00 O ATOM 159 CB SER A 12 -6.349 2.330 4.996 1.00 0.00 C ATOM 160 OG SER A 12 -7.283 3.146 5.683 1.00 0.00 O ATOM 0 H SER A 12 -5.194 0.466 3.704 1.00 0.00 H new ATOM 0 HA SER A 12 -7.954 0.985 4.516 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.761 1.760 5.716 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.652 2.958 4.441 1.00 0.00 H new ATOM 0 HG SER A 12 -6.806 3.748 6.291 1.00 0.00 H new ATOM 166 N GLY A 13 -6.539 2.207 1.818 1.00 0.00 N ATOM 167 CA GLY A 13 -6.820 2.893 0.571 1.00 0.00 C ATOM 168 C GLY A 13 -5.621 3.659 0.049 1.00 0.00 C ATOM 169 O GLY A 13 -5.387 3.714 -1.159 1.00 0.00 O ATOM 0 H GLY A 13 -5.599 1.818 1.890 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.137 2.166 -0.177 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.652 3.582 0.718 1.00 0.00 H new ATOM 173 N LYS A 14 -4.858 4.253 0.962 1.00 0.00 N ATOM 174 CA LYS A 14 -3.674 5.021 0.589 1.00 0.00 C ATOM 175 C LYS A 14 -2.451 4.115 0.496 1.00 0.00 C ATOM 176 O LYS A 14 -2.435 3.020 1.060 1.00 0.00 O ATOM 177 CB LYS A 14 -3.415 6.137 1.606 1.00 0.00 C ATOM 178 CG LYS A 14 -4.681 6.731 2.205 1.00 0.00 C ATOM 179 CD LYS A 14 -4.992 6.126 3.564 1.00 0.00 C ATOM 180 CE LYS A 14 -6.488 6.081 3.828 1.00 0.00 C ATOM 181 NZ LYS A 14 -6.917 7.143 4.779 1.00 0.00 N ATOM 0 H LYS A 14 -5.038 4.217 1.965 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.856 5.467 -0.389 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.793 5.745 2.411 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.846 6.931 1.122 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.566 7.810 2.304 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.519 6.560 1.529 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.582 5.117 3.616 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.502 6.710 4.343 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.026 6.197 2.887 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.756 5.104 4.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.944 7.078 4.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.423 7.017 5.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.685 8.077 4.385 1.00 0.00 H new ATOM 195 N LYS A 15 -1.425 4.577 -0.213 1.00 0.00 N ATOM 196 CA LYS A 15 -0.201 3.801 -0.367 1.00 0.00 C ATOM 197 C LYS A 15 0.586 3.778 0.935 1.00 0.00 C ATOM 198 O LYS A 15 0.171 4.366 1.934 1.00 0.00 O ATOM 199 CB LYS A 15 0.671 4.377 -1.486 1.00 0.00 C ATOM 200 CG LYS A 15 -0.089 4.667 -2.767 1.00 0.00 C ATOM 201 CD LYS A 15 -0.549 3.386 -3.444 1.00 0.00 C ATOM 202 CE LYS A 15 -1.986 3.053 -3.081 1.00 0.00 C ATOM 203 NZ LYS A 15 -2.959 3.723 -3.988 1.00 0.00 N ATOM 0 H LYS A 15 -1.417 5.480 -0.687 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.483 2.781 -0.630 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.136 5.298 -1.134 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.477 3.676 -1.703 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.953 5.293 -2.545 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.547 5.232 -3.449 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.460 3.492 -4.525 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.102 2.563 -3.150 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.131 1.974 -3.127 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.180 3.357 -2.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.928 3.470 -3.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.839 4.754 -3.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.791 3.414 -4.967 1.00 0.00 H new ATOM 217 N TYR A 16 1.724 3.098 0.917 1.00 0.00 N ATOM 218 CA TYR A 16 2.575 2.998 2.096 1.00 0.00 C ATOM 219 C TYR A 16 2.946 4.383 2.619 1.00 0.00 C ATOM 220 O TYR A 16 2.569 4.758 3.729 1.00 0.00 O ATOM 221 CB TYR A 16 3.840 2.209 1.759 1.00 0.00 C ATOM 222 CG TYR A 16 4.388 1.401 2.913 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.539 0.760 3.805 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.758 1.287 3.112 1.00 0.00 C ATOM 225 CE1 TYR A 16 4.038 0.027 4.864 1.00 0.00 C ATOM 226 CE2 TYR A 16 6.266 0.553 4.168 1.00 0.00 C ATOM 227 CZ TYR A 16 5.403 -0.073 5.042 1.00 0.00 C ATOM 228 OH TYR A 16 5.905 -0.802 6.095 1.00 0.00 O ATOM 0 H TYR A 16 2.080 2.606 0.097 1.00 0.00 H new ATOM 0 HA TYR A 16 2.022 2.475 2.876 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.626 1.537 0.928 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.608 2.903 1.418 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.470 0.836 3.669 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.437 1.779 2.431 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.364 -0.465 5.549 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.334 0.471 4.307 1.00 0.00 H new ATOM 0 HH TYR A 16 6.884 -0.772 6.076 1.00 0.00 H new ATOM 238 N LYS A 17 3.681 5.139 1.811 1.00 0.00 N ATOM 239 CA LYS A 17 4.102 6.485 2.191 1.00 0.00 C ATOM 240 C LYS A 17 2.899 7.390 2.456 1.00 0.00 C ATOM 241 O LYS A 17 3.034 8.450 3.067 1.00 0.00 O ATOM 242 CB LYS A 17 4.978 7.099 1.096 1.00 0.00 C ATOM 243 CG LYS A 17 4.442 6.877 -0.309 1.00 0.00 C ATOM 244 CD LYS A 17 4.589 8.124 -1.167 1.00 0.00 C ATOM 245 CE LYS A 17 4.625 7.781 -2.646 1.00 0.00 C ATOM 246 NZ LYS A 17 3.260 7.715 -3.235 1.00 0.00 N ATOM 0 H LYS A 17 3.998 4.844 0.888 1.00 0.00 H new ATOM 0 HA LYS A 17 4.679 6.403 3.112 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.071 8.170 1.275 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.980 6.676 1.164 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.975 6.048 -0.776 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.391 6.592 -0.257 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.759 8.802 -0.970 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.503 8.650 -0.892 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.214 8.529 -3.178 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.126 6.823 -2.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.329 7.478 -4.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.706 6.984 -2.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.790 8.636 -3.127 1.00 0.00 H new ATOM 260 N GLN A 18 1.726 6.975 1.987 1.00 0.00 N ATOM 261 CA GLN A 18 0.509 7.758 2.170 1.00 0.00 C ATOM 262 C GLN A 18 -0.203 7.395 3.469 1.00 0.00 C ATOM 263 O GLN A 18 -1.026 8.164 3.967 1.00 0.00 O ATOM 264 CB GLN A 18 -0.441 7.537 0.994 1.00 0.00 C ATOM 265 CG GLN A 18 0.242 7.583 -0.363 1.00 0.00 C ATOM 266 CD GLN A 18 0.455 8.999 -0.861 1.00 0.00 C ATOM 267 OE1 GLN A 18 0.918 9.867 -0.121 1.00 0.00 O ATOM 268 NE2 GLN A 18 0.116 9.240 -2.123 1.00 0.00 N ATOM 0 H GLN A 18 1.593 6.101 1.478 1.00 0.00 H new ATOM 0 HA GLN A 18 0.799 8.807 2.220 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.931 6.570 1.111 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.223 8.296 1.023 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.205 7.076 -0.298 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.360 7.034 -1.087 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.264 8.491 -2.701 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.236 10.174 -2.514 1.00 0.00 H new ATOM 277 N CYS A 19 0.098 6.218 4.007 1.00 0.00 N ATOM 278 CA CYS A 19 -0.543 5.768 5.238 1.00 0.00 C ATOM 279 C CYS A 19 0.481 5.448 6.328 1.00 0.00 C ATOM 280 O CYS A 19 0.695 6.249 7.238 1.00 0.00 O ATOM 281 CB CYS A 19 -1.423 4.550 4.948 1.00 0.00 C ATOM 282 SG CYS A 19 -2.756 4.301 6.145 1.00 0.00 S ATOM 0 H CYS A 19 0.775 5.564 3.615 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.166 6.581 5.612 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.857 4.657 3.954 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.796 3.659 4.928 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.128 3.056 6.127 1.00 0.00 H new ATOM 288 N HIS A 20 1.104 4.274 6.244 1.00 0.00 N ATOM 289 CA HIS A 20 2.088 3.862 7.237 1.00 0.00 C ATOM 290 C HIS A 20 3.481 4.377 6.892 1.00 0.00 C ATOM 291 O HIS A 20 4.093 5.108 7.672 1.00 0.00 O ATOM 292 CB HIS A 20 2.105 2.340 7.351 1.00 0.00 C ATOM 293 CG HIS A 20 0.891 1.786 8.026 1.00 0.00 C ATOM 294 ND1 HIS A 20 -0.393 2.006 7.574 1.00 0.00 N ATOM 295 CD2 HIS A 20 0.772 1.018 9.131 1.00 0.00 C ATOM 296 CE1 HIS A 20 -1.250 1.397 8.375 1.00 0.00 C ATOM 297 NE2 HIS A 20 -0.568 0.789 9.327 1.00 0.00 N ATOM 0 H HIS A 20 0.944 3.595 5.500 1.00 0.00 H new ATOM 0 HA HIS A 20 1.801 4.295 8.195 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.187 1.908 6.353 1.00 0.00 H new ATOM 0 HB3 HIS A 20 2.992 2.034 7.905 1.00 0.00 H new ATOM 0 HD2 HIS A 20 1.581 0.652 9.746 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -2.325 1.397 8.269 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -0.971 0.238 10.085 1.00 0.00 H new