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 177:sc= -1.69 USER MOD Set 1.2: A 10 CYS SG : rot -105:sc= 1.91 USER MOD Set 1.3: A 12 SER OG : rot 93:sc= 1.43 USER MOD Set 1.4: A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.281 K(o=-0.28,f=-2) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -147:sc= -0.197 (180deg=-1.23!) 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= -0.615 K(o=-0.61,f=-1.6) USER MOD Single : A 20 HIS : no HE2:sc= -1.31 K(o=-1.3,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 48 N ARG A 4 6.688 1.007 -1.170 1.00 0.00 N ATOM 49 CA ARG A 4 6.159 2.225 -0.572 1.00 0.00 C ATOM 50 C ARG A 4 5.165 2.936 -1.489 1.00 0.00 C ATOM 51 O ARG A 4 4.275 3.643 -1.018 1.00 0.00 O ATOM 52 CB ARG A 4 7.298 3.175 -0.210 1.00 0.00 C ATOM 53 CG ARG A 4 6.970 4.075 0.965 1.00 0.00 C ATOM 54 CD ARG A 4 8.178 4.887 1.402 1.00 0.00 C ATOM 55 NE ARG A 4 7.821 5.934 2.356 1.00 0.00 N ATOM 56 CZ ARG A 4 8.590 6.987 2.623 1.00 0.00 C ATOM 57 NH1 ARG A 4 9.761 7.134 2.016 1.00 0.00 N ATOM 58 NH2 ARG A 4 8.188 7.895 3.502 1.00 0.00 N ATOM 0 HA ARG A 4 5.624 1.932 0.331 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.189 2.592 0.024 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.538 3.791 -1.076 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.157 4.748 0.692 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.616 3.470 1.800 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.916 4.224 1.852 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.646 5.339 0.527 1.00 0.00 H new ATOM 0 HE ARG A 4 6.930 5.853 2.846 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.076 6.438 1.341 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.346 7.943 2.225 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.290 7.786 3.973 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.777 8.702 3.707 1.00 0.00 H new ATOM 72 N ASN A 5 5.323 2.753 -2.794 1.00 0.00 N ATOM 73 CA ASN A 5 4.436 3.389 -3.762 1.00 0.00 C ATOM 74 C ASN A 5 3.194 2.535 -4.032 1.00 0.00 C ATOM 75 O ASN A 5 2.341 2.908 -4.836 1.00 0.00 O ATOM 76 CB ASN A 5 5.181 3.650 -5.073 1.00 0.00 C ATOM 77 CG ASN A 5 4.493 4.692 -5.931 1.00 0.00 C ATOM 78 OD1 ASN A 5 3.442 5.219 -5.564 1.00 0.00 O ATOM 79 ND2 ASN A 5 5.082 4.994 -7.082 1.00 0.00 N ATOM 0 H ASN A 5 6.053 2.172 -3.206 1.00 0.00 H new ATOM 0 HA ASN A 5 4.109 4.338 -3.336 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.196 3.979 -4.851 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.263 2.718 -5.633 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.664 5.688 -7.702 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.952 4.532 -7.346 1.00 0.00 H new ATOM 86 N ASP A 6 3.103 1.391 -3.361 1.00 0.00 N ATOM 87 CA ASP A 6 1.973 0.487 -3.531 1.00 0.00 C ATOM 88 C ASP A 6 1.001 0.612 -2.358 1.00 0.00 C ATOM 89 O ASP A 6 1.417 0.834 -1.222 1.00 0.00 O ATOM 90 CB ASP A 6 2.473 -0.957 -3.651 1.00 0.00 C ATOM 91 CG ASP A 6 1.348 -1.975 -3.656 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.733 -2.186 -2.591 1.00 0.00 O ATOM 93 OD2 ASP A 6 1.084 -2.562 -4.728 1.00 0.00 O ATOM 0 H ASP A 6 3.802 1.068 -2.692 1.00 0.00 H new ATOM 0 HA ASP A 6 1.445 0.759 -4.445 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.053 -1.060 -4.568 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.147 -1.172 -2.822 1.00 0.00 H new ATOM 98 N PRO A 7 -0.311 0.465 -2.620 1.00 0.00 N ATOM 99 CA PRO A 7 -1.347 0.556 -1.591 1.00 0.00 C ATOM 100 C PRO A 7 -0.944 -0.133 -0.289 1.00 0.00 C ATOM 101 O PRO A 7 -0.681 -1.336 -0.268 1.00 0.00 O ATOM 102 CB PRO A 7 -2.558 -0.153 -2.226 1.00 0.00 C ATOM 103 CG PRO A 7 -2.112 -0.615 -3.580 1.00 0.00 C ATOM 104 CD PRO A 7 -0.899 0.198 -3.933 1.00 0.00 C ATOM 0 HA PRO A 7 -1.544 1.591 -1.311 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.880 -0.996 -1.614 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.407 0.525 -2.307 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.875 -1.679 -3.568 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.902 -0.473 -4.318 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.216 -0.351 -4.581 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.163 1.118 -4.455 1.00 0.00 H new ATOM 112 N CYS A 8 -0.895 0.644 0.792 1.00 0.00 N ATOM 113 CA CYS A 8 -0.524 0.129 2.110 1.00 0.00 C ATOM 114 C CYS A 8 -1.144 -1.246 2.370 1.00 0.00 C ATOM 115 O CYS A 8 -2.325 -1.461 2.101 1.00 0.00 O ATOM 116 CB CYS A 8 -0.968 1.112 3.196 1.00 0.00 C ATOM 117 SG CYS A 8 -0.214 0.827 4.815 1.00 0.00 S ATOM 0 H CYS A 8 -1.110 1.641 0.780 1.00 0.00 H new ATOM 0 HA CYS A 8 0.560 0.019 2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.730 2.125 2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.052 1.056 3.299 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.605 1.749 5.644 1.00 0.00 H new ATOM 123 N PRO A 9 -0.352 -2.200 2.895 1.00 0.00 N ATOM 124 CA PRO A 9 -0.834 -3.555 3.183 1.00 0.00 C ATOM 125 C PRO A 9 -1.953 -3.571 4.222 1.00 0.00 C ATOM 126 O PRO A 9 -2.691 -4.550 4.335 1.00 0.00 O ATOM 127 CB PRO A 9 0.405 -4.280 3.723 1.00 0.00 C ATOM 128 CG PRO A 9 1.329 -3.198 4.162 1.00 0.00 C ATOM 129 CD PRO A 9 1.071 -2.037 3.246 1.00 0.00 C ATOM 0 HA PRO A 9 -1.262 -4.022 2.296 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.146 -4.938 4.553 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.864 -4.902 2.954 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.144 -2.924 5.201 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.368 -3.522 4.098 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.258 -1.084 3.740 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.710 -2.069 2.364 1.00 0.00 H new ATOM 137 N CYS A 10 -2.077 -2.485 4.980 1.00 0.00 N ATOM 138 CA CYS A 10 -3.109 -2.383 6.007 1.00 0.00 C ATOM 139 C CYS A 10 -4.499 -2.565 5.402 1.00 0.00 C ATOM 140 O CYS A 10 -5.412 -3.063 6.061 1.00 0.00 O ATOM 141 CB CYS A 10 -3.019 -1.033 6.721 1.00 0.00 C ATOM 142 SG CYS A 10 -3.421 0.388 5.678 1.00 0.00 S ATOM 0 H CYS A 10 -1.476 -1.664 4.902 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.943 -3.179 6.733 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.693 -1.042 7.578 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.009 -0.908 7.111 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.328 1.018 5.363 1.00 0.00 H new ATOM 148 N GLY A 11 -4.651 -2.160 4.146 1.00 0.00 N ATOM 149 CA GLY A 11 -5.932 -2.287 3.475 1.00 0.00 C ATOM 150 C GLY A 11 -6.830 -1.088 3.705 1.00 0.00 C ATOM 151 O GLY A 11 -8.052 -1.224 3.780 1.00 0.00 O ATOM 0 H GLY A 11 -3.910 -1.746 3.580 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.767 -2.413 2.405 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.436 -3.187 3.828 1.00 0.00 H new ATOM 155 N SER A 12 -6.225 0.089 3.820 1.00 0.00 N ATOM 156 CA SER A 12 -6.979 1.318 4.043 1.00 0.00 C ATOM 157 C SER A 12 -7.364 1.968 2.718 1.00 0.00 C ATOM 158 O SER A 12 -8.428 2.575 2.599 1.00 0.00 O ATOM 159 CB SER A 12 -6.160 2.298 4.884 1.00 0.00 C ATOM 160 OG SER A 12 -6.065 1.860 6.229 1.00 0.00 O ATOM 0 H SER A 12 -5.215 0.218 3.763 1.00 0.00 H new ATOM 0 HA SER A 12 -7.892 1.062 4.581 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.161 2.400 4.460 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.622 3.285 4.851 1.00 0.00 H new ATOM 0 HG SER A 12 -5.252 1.325 6.342 1.00 0.00 H new ATOM 166 N GLY A 13 -6.492 1.835 1.724 1.00 0.00 N ATOM 167 CA GLY A 13 -6.756 2.415 0.421 1.00 0.00 C ATOM 168 C GLY A 13 -5.616 3.286 -0.066 1.00 0.00 C ATOM 169 O GLY A 13 -5.413 3.439 -1.272 1.00 0.00 O ATOM 0 H GLY A 13 -5.606 1.335 1.798 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.933 1.617 -0.300 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.669 3.009 0.469 1.00 0.00 H new ATOM 173 N LYS A 14 -4.870 3.858 0.872 1.00 0.00 N ATOM 174 CA LYS A 14 -3.742 4.719 0.535 1.00 0.00 C ATOM 175 C LYS A 14 -2.451 3.911 0.450 1.00 0.00 C ATOM 176 O LYS A 14 -2.378 2.786 0.946 1.00 0.00 O ATOM 177 CB LYS A 14 -3.594 5.832 1.575 1.00 0.00 C ATOM 178 CG LYS A 14 -4.912 6.487 1.959 1.00 0.00 C ATOM 179 CD LYS A 14 -5.102 6.523 3.467 1.00 0.00 C ATOM 180 CE LYS A 14 -5.803 7.796 3.915 1.00 0.00 C ATOM 181 NZ LYS A 14 -6.944 7.510 4.828 1.00 0.00 N ATOM 0 H LYS A 14 -5.026 3.741 1.873 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.935 5.167 -0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.128 5.421 2.471 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.919 6.594 1.185 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.943 7.502 1.564 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.737 5.941 1.501 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.684 5.657 3.781 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.132 6.450 3.958 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.088 8.446 4.420 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.164 8.338 3.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.395 8.404 5.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.639 6.911 4.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.596 7.015 5.674 1.00 0.00 H new ATOM 195 N LYS A 15 -1.433 4.490 -0.180 1.00 0.00 N ATOM 196 CA LYS A 15 -0.147 3.819 -0.327 1.00 0.00 C ATOM 197 C LYS A 15 0.616 3.809 0.992 1.00 0.00 C ATOM 198 O LYS A 15 0.138 4.325 2.002 1.00 0.00 O ATOM 199 CB LYS A 15 0.699 4.499 -1.407 1.00 0.00 C ATOM 200 CG LYS A 15 -0.103 4.965 -2.611 1.00 0.00 C ATOM 201 CD LYS A 15 -1.009 3.865 -3.146 1.00 0.00 C ATOM 202 CE LYS A 15 -0.807 3.652 -4.637 1.00 0.00 C ATOM 203 NZ LYS A 15 -0.769 4.940 -5.382 1.00 0.00 N ATOM 0 H LYS A 15 -1.474 5.420 -0.596 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.343 2.789 -0.626 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.210 5.356 -0.969 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.470 3.805 -1.742 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.706 5.830 -2.334 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.578 5.290 -3.398 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.807 2.935 -2.614 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.050 4.123 -2.952 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.123 3.109 -4.803 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.613 3.031 -5.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.180 4.806 -6.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.317 5.657 -4.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.217 5.259 -5.475 1.00 0.00 H new ATOM 217 N TYR A 16 1.802 3.217 0.972 1.00 0.00 N ATOM 218 CA TYR A 16 2.638 3.135 2.162 1.00 0.00 C ATOM 219 C TYR A 16 3.021 4.527 2.655 1.00 0.00 C ATOM 220 O TYR A 16 2.615 4.947 3.737 1.00 0.00 O ATOM 221 CB TYR A 16 3.894 2.316 1.860 1.00 0.00 C ATOM 222 CG TYR A 16 4.329 1.403 2.987 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.397 0.769 3.802 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.677 1.178 3.235 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.797 -0.059 4.832 1.00 0.00 C ATOM 226 CE2 TYR A 16 6.085 0.350 4.263 1.00 0.00 C ATOM 227 CZ TYR A 16 5.142 -0.266 5.059 1.00 0.00 C ATOM 228 OH TYR A 16 5.544 -1.091 6.083 1.00 0.00 O ATOM 0 H TYR A 16 2.208 2.785 0.142 1.00 0.00 H new ATOM 0 HA TYR A 16 2.070 2.641 2.950 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.715 1.714 0.969 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.711 2.999 1.625 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.343 0.927 3.626 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.419 1.658 2.614 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.061 -0.542 5.457 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.137 0.186 4.442 1.00 0.00 H new ATOM 0 HH TYR A 16 6.523 -1.130 6.106 1.00 0.00 H new ATOM 238 N LYS A 17 3.804 5.241 1.851 1.00 0.00 N ATOM 239 CA LYS A 17 4.238 6.590 2.206 1.00 0.00 C ATOM 240 C LYS A 17 3.039 7.496 2.477 1.00 0.00 C ATOM 241 O LYS A 17 3.154 8.499 3.182 1.00 0.00 O ATOM 242 CB LYS A 17 5.089 7.187 1.084 1.00 0.00 C ATOM 243 CG LYS A 17 4.435 7.103 -0.285 1.00 0.00 C ATOM 244 CD LYS A 17 4.767 8.317 -1.139 1.00 0.00 C ATOM 245 CE LYS A 17 4.132 8.221 -2.517 1.00 0.00 C ATOM 246 NZ LYS A 17 5.136 7.911 -3.572 1.00 0.00 N ATOM 0 H LYS A 17 4.151 4.909 0.951 1.00 0.00 H new ATOM 0 HA LYS A 17 4.836 6.522 3.115 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.298 8.232 1.314 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.048 6.670 1.052 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.768 6.198 -0.793 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.354 7.024 -0.168 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.419 9.221 -0.639 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.849 8.406 -1.241 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.363 7.448 -2.509 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.635 9.162 -2.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.662 7.854 -4.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.856 8.661 -3.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.592 7.001 -3.360 1.00 0.00 H new ATOM 260 N GLN A 18 1.893 7.137 1.908 1.00 0.00 N ATOM 261 CA GLN A 18 0.672 7.917 2.081 1.00 0.00 C ATOM 262 C GLN A 18 -0.125 7.451 3.298 1.00 0.00 C ATOM 263 O GLN A 18 -1.215 7.957 3.562 1.00 0.00 O ATOM 264 CB GLN A 18 -0.198 7.809 0.828 1.00 0.00 C ATOM 265 CG GLN A 18 -0.491 9.148 0.171 1.00 0.00 C ATOM 266 CD GLN A 18 -1.291 10.074 1.068 1.00 0.00 C ATOM 267 OE1 GLN A 18 -2.129 9.628 1.850 1.00 0.00 O ATOM 268 NE2 GLN A 18 -1.036 11.373 0.956 1.00 0.00 N ATOM 0 H GLN A 18 1.784 6.309 1.322 1.00 0.00 H new ATOM 0 HA GLN A 18 0.962 8.955 2.242 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.299 7.161 0.106 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.141 7.329 1.091 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.449 9.630 -0.098 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.040 8.982 -0.756 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.332 11.699 0.294 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.544 12.044 1.532 1.00 0.00 H new ATOM 277 N CYS A 19 0.413 6.481 4.032 1.00 0.00 N ATOM 278 CA CYS A 19 -0.270 5.959 5.206 1.00 0.00 C ATOM 279 C CYS A 19 0.731 5.462 6.243 1.00 0.00 C ATOM 280 O CYS A 19 0.898 6.074 7.298 1.00 0.00 O ATOM 281 CB CYS A 19 -1.220 4.833 4.797 1.00 0.00 C ATOM 282 SG CYS A 19 -2.678 4.678 5.855 1.00 0.00 S ATOM 0 H CYS A 19 1.314 6.045 3.835 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.848 6.765 5.658 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.545 5.001 3.770 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.674 3.890 4.808 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.422 3.701 5.428 1.00 0.00 H new ATOM 288 N HIS A 20 1.403 4.357 5.937 1.00 0.00 N ATOM 289 CA HIS A 20 2.392 3.795 6.846 1.00 0.00 C ATOM 290 C HIS A 20 3.789 4.303 6.495 1.00 0.00 C ATOM 291 O HIS A 20 4.249 5.299 7.052 1.00 0.00 O ATOM 292 CB HIS A 20 2.354 2.265 6.803 1.00 0.00 C ATOM 293 CG HIS A 20 1.389 1.665 7.777 1.00 0.00 C ATOM 294 ND1 HIS A 20 0.869 0.394 7.639 1.00 0.00 N ATOM 295 CD2 HIS A 20 0.851 2.168 8.913 1.00 0.00 C ATOM 296 CE1 HIS A 20 0.052 0.143 8.647 1.00 0.00 C ATOM 297 NE2 HIS A 20 0.024 1.204 9.434 1.00 0.00 N ATOM 0 H HIS A 20 1.281 3.835 5.069 1.00 0.00 H new ATOM 0 HA HIS A 20 2.150 4.117 7.859 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.088 1.944 5.796 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.352 1.879 7.008 1.00 0.00 H new ATOM 0 HD1 HIS A 20 1.082 -0.251 6.878 1.00 0.00 H new ATOM 0 HD2 HIS A 20 1.038 3.146 9.332 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.499 -0.773 8.801 1.00 0.00 H new