USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=8 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 -94:sc= -1.55 USER MOD Set 1.2: A 10 CYS SG : rot -108:sc= 0.313 USER MOD Set 1.3: A 20 HIS : no HE2:sc= -1.25 K(o=-2.5,f=-5.5!) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.454) 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 :FLIP amide:sc= -1.4 F(o=-2.6,f=-1.4) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N ARG A 4 6.579 1.037 -1.143 1.00 0.00 N ATOM 49 CA ARG A 4 5.789 2.158 -0.621 1.00 0.00 C ATOM 50 C ARG A 4 4.812 2.728 -1.653 1.00 0.00 C ATOM 51 O ARG A 4 3.748 3.228 -1.294 1.00 0.00 O ATOM 52 CB ARG A 4 6.694 3.280 -0.097 1.00 0.00 C ATOM 53 CG ARG A 4 8.078 3.331 -0.725 1.00 0.00 C ATOM 54 CD ARG A 4 9.109 3.821 0.273 1.00 0.00 C ATOM 55 NE ARG A 4 9.355 5.256 0.148 1.00 0.00 N ATOM 56 CZ ARG A 4 10.436 5.867 0.626 1.00 0.00 C ATOM 57 NH1 ARG A 4 11.373 5.174 1.261 1.00 0.00 N ATOM 58 NH2 ARG A 4 10.581 7.176 0.469 1.00 0.00 N ATOM 0 HA ARG A 4 5.202 1.751 0.203 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.198 4.236 -0.266 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.804 3.165 0.981 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.356 2.340 -1.083 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.064 3.991 -1.592 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.769 3.599 1.284 1.00 0.00 H new ATOM 0 HD3 ARG A 4 10.043 3.279 0.125 1.00 0.00 H new ATOM 0 HE ARG A 4 8.657 5.823 -0.334 1.00 0.00 H new ATOM 0 HH11 ARG A 4 11.267 4.167 1.385 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.199 5.648 1.625 1.00 0.00 H new ATOM 0 HH21 ARG A 4 9.864 7.714 -0.018 1.00 0.00 H new ATOM 0 HH22 ARG A 4 11.409 7.645 0.835 1.00 0.00 H new ATOM 72 N ASN A 5 5.173 2.653 -2.931 1.00 0.00 N ATOM 73 CA ASN A 5 4.318 3.166 -3.999 1.00 0.00 C ATOM 74 C ASN A 5 3.065 2.305 -4.190 1.00 0.00 C ATOM 75 O ASN A 5 2.231 2.595 -5.047 1.00 0.00 O ATOM 76 CB ASN A 5 5.100 3.239 -5.311 1.00 0.00 C ATOM 77 CG ASN A 5 4.592 4.333 -6.229 1.00 0.00 C ATOM 78 OD1 ASN A 5 3.806 4.080 -7.142 1.00 0.00 O ATOM 79 ND2 ASN A 5 5.038 5.562 -5.989 1.00 0.00 N ATOM 0 H ASN A 5 6.050 2.243 -3.253 1.00 0.00 H new ATOM 0 HA ASN A 5 3.996 4.166 -3.708 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.154 3.412 -5.093 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.034 2.279 -5.824 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.729 6.340 -6.572 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.689 5.727 -5.221 1.00 0.00 H new ATOM 86 N ASP A 6 2.936 1.246 -3.391 1.00 0.00 N ATOM 87 CA ASP A 6 1.789 0.350 -3.478 1.00 0.00 C ATOM 88 C ASP A 6 0.846 0.569 -2.297 1.00 0.00 C ATOM 89 O ASP A 6 1.289 0.854 -1.184 1.00 0.00 O ATOM 90 CB ASP A 6 2.266 -1.107 -3.507 1.00 0.00 C ATOM 91 CG ASP A 6 1.126 -2.105 -3.430 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.636 -2.362 -2.311 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.722 -2.628 -4.490 1.00 0.00 O ATOM 0 H ASP A 6 3.615 0.989 -2.675 1.00 0.00 H new ATOM 0 HA ASP A 6 1.246 0.567 -4.398 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.832 -1.280 -4.422 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.948 -1.277 -2.674 1.00 0.00 H new ATOM 98 N PRO A 7 -0.472 0.433 -2.523 1.00 0.00 N ATOM 99 CA PRO A 7 -1.479 0.610 -1.475 1.00 0.00 C ATOM 100 C PRO A 7 -1.094 -0.100 -0.180 1.00 0.00 C ATOM 101 O PRO A 7 -0.872 -1.311 -0.167 1.00 0.00 O ATOM 102 CB PRO A 7 -2.752 -0.014 -2.077 1.00 0.00 C ATOM 103 CG PRO A 7 -2.333 -0.633 -3.376 1.00 0.00 C ATOM 104 CD PRO A 7 -1.092 0.093 -3.805 1.00 0.00 C ATOM 0 HA PRO A 7 -1.599 1.658 -1.202 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.175 -0.762 -1.406 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.520 0.743 -2.235 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.138 -1.699 -3.254 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.119 -0.536 -4.125 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.444 -0.535 -4.416 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.323 0.981 -4.393 1.00 0.00 H new ATOM 112 N CYS A 8 -1.014 0.667 0.908 1.00 0.00 N ATOM 113 CA CYS A 8 -0.652 0.127 2.220 1.00 0.00 C ATOM 114 C CYS A 8 -1.311 -1.234 2.466 1.00 0.00 C ATOM 115 O CYS A 8 -2.500 -1.410 2.205 1.00 0.00 O ATOM 116 CB CYS A 8 -1.059 1.108 3.322 1.00 0.00 C ATOM 117 SG CYS A 8 -0.421 0.688 4.960 1.00 0.00 S ATOM 0 H CYS A 8 -1.196 1.671 0.906 1.00 0.00 H new ATOM 0 HA CYS A 8 0.429 -0.012 2.238 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.710 2.105 3.053 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.147 1.154 3.369 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.309 -0.007 5.607 1.00 0.00 H new ATOM 123 N PRO A 9 -0.541 -2.216 2.970 1.00 0.00 N ATOM 124 CA PRO A 9 -1.057 -3.563 3.245 1.00 0.00 C ATOM 125 C PRO A 9 -2.188 -3.565 4.271 1.00 0.00 C ATOM 126 O PRO A 9 -2.928 -4.541 4.387 1.00 0.00 O ATOM 127 CB PRO A 9 0.162 -4.318 3.791 1.00 0.00 C ATOM 128 CG PRO A 9 1.110 -3.257 4.234 1.00 0.00 C ATOM 129 CD PRO A 9 0.887 -2.098 3.308 1.00 0.00 C ATOM 0 HA PRO A 9 -1.488 -4.014 2.351 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.116 -4.969 4.620 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.609 -4.951 3.025 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.922 -2.972 5.269 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.141 -3.607 4.182 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.110 -1.147 3.791 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.518 -2.162 2.422 1.00 0.00 H new ATOM 137 N CYS A 10 -2.319 -2.469 5.014 1.00 0.00 N ATOM 138 CA CYS A 10 -3.364 -2.356 6.028 1.00 0.00 C ATOM 139 C CYS A 10 -4.746 -2.560 5.413 1.00 0.00 C ATOM 140 O CYS A 10 -5.670 -3.027 6.080 1.00 0.00 O ATOM 141 CB CYS A 10 -3.292 -0.992 6.719 1.00 0.00 C ATOM 142 SG CYS A 10 -3.687 0.407 5.643 1.00 0.00 S ATOM 0 H CYS A 10 -1.717 -1.649 4.934 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.200 -3.137 6.770 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.978 -0.990 7.566 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.289 -0.854 7.122 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.603 1.078 5.388 1.00 0.00 H new ATOM 148 N GLY A 11 -4.881 -2.207 4.138 1.00 0.00 N ATOM 149 CA GLY A 11 -6.154 -2.361 3.456 1.00 0.00 C ATOM 150 C GLY A 11 -7.053 -1.152 3.624 1.00 0.00 C ATOM 151 O GLY A 11 -8.277 -1.279 3.656 1.00 0.00 O ATOM 0 H GLY A 11 -4.132 -1.817 3.565 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.975 -2.532 2.394 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.664 -3.245 3.840 1.00 0.00 H new ATOM 155 N SER A 12 -6.444 0.025 3.730 1.00 0.00 N ATOM 156 CA SER A 12 -7.197 1.262 3.896 1.00 0.00 C ATOM 157 C SER A 12 -7.527 1.884 2.542 1.00 0.00 C ATOM 158 O SER A 12 -8.678 2.221 2.266 1.00 0.00 O ATOM 159 CB SER A 12 -6.405 2.257 4.746 1.00 0.00 C ATOM 160 OG SER A 12 -7.220 3.342 5.156 1.00 0.00 O ATOM 0 H SER A 12 -5.432 0.147 3.704 1.00 0.00 H new ATOM 0 HA SER A 12 -8.131 1.023 4.404 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.001 1.750 5.623 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.556 2.632 4.175 1.00 0.00 H new ATOM 0 HG SER A 12 -6.690 3.962 5.699 1.00 0.00 H new ATOM 166 N GLY A 13 -6.508 2.031 1.701 1.00 0.00 N ATOM 167 CA GLY A 13 -6.710 2.610 0.387 1.00 0.00 C ATOM 168 C GLY A 13 -5.530 3.448 -0.065 1.00 0.00 C ATOM 169 O GLY A 13 -5.280 3.585 -1.263 1.00 0.00 O ATOM 0 H GLY A 13 -5.547 1.759 1.907 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.883 1.812 -0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.607 3.229 0.400 1.00 0.00 H new ATOM 173 N LYS A 14 -4.804 4.011 0.896 1.00 0.00 N ATOM 174 CA LYS A 14 -3.644 4.841 0.589 1.00 0.00 C ATOM 175 C LYS A 14 -2.373 4.000 0.524 1.00 0.00 C ATOM 176 O LYS A 14 -2.322 2.893 1.059 1.00 0.00 O ATOM 177 CB LYS A 14 -3.488 5.942 1.640 1.00 0.00 C ATOM 178 CG LYS A 14 -4.789 6.656 1.970 1.00 0.00 C ATOM 179 CD LYS A 14 -4.617 7.618 3.138 1.00 0.00 C ATOM 180 CE LYS A 14 -5.082 9.020 2.779 1.00 0.00 C ATOM 181 NZ LYS A 14 -4.000 9.817 2.136 1.00 0.00 N ATOM 0 H LYS A 14 -4.998 3.908 1.892 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.804 5.299 -0.387 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.080 5.507 2.552 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.762 6.673 1.284 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.137 7.204 1.094 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.557 5.921 2.212 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.183 7.255 3.996 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.569 7.646 3.436 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.936 8.958 2.105 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.423 9.531 3.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.358 10.766 1.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.194 9.899 2.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.692 9.343 1.263 1.00 0.00 H new ATOM 195 N LYS A 15 -1.349 4.534 -0.135 1.00 0.00 N ATOM 196 CA LYS A 15 -0.077 3.833 -0.271 1.00 0.00 C ATOM 197 C LYS A 15 0.721 3.895 1.027 1.00 0.00 C ATOM 198 O LYS A 15 0.436 4.711 1.905 1.00 0.00 O ATOM 199 CB LYS A 15 0.740 4.435 -1.416 1.00 0.00 C ATOM 200 CG LYS A 15 0.220 4.061 -2.795 1.00 0.00 C ATOM 201 CD LYS A 15 -0.339 5.268 -3.531 1.00 0.00 C ATOM 202 CE LYS A 15 -1.796 5.518 -3.168 1.00 0.00 C ATOM 203 NZ LYS A 15 -2.031 6.929 -2.756 1.00 0.00 N ATOM 0 H LYS A 15 -1.375 5.450 -0.583 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.289 2.788 -0.495 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.741 5.521 -1.319 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.775 4.106 -1.325 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.026 3.619 -3.380 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.556 3.302 -2.698 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.254 6.150 -3.288 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.253 5.112 -4.606 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.429 5.279 -4.022 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.088 4.850 -2.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.013 7.194 -2.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.862 7.025 -1.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.382 7.555 -3.275 1.00 0.00 H new ATOM 217 N TYR A 16 1.723 3.027 1.144 1.00 0.00 N ATOM 218 CA TYR A 16 2.568 2.978 2.335 1.00 0.00 C ATOM 219 C TYR A 16 3.030 4.376 2.740 1.00 0.00 C ATOM 220 O TYR A 16 2.667 4.875 3.804 1.00 0.00 O ATOM 221 CB TYR A 16 3.778 2.081 2.075 1.00 0.00 C ATOM 222 CG TYR A 16 4.164 1.202 3.244 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.197 0.605 4.044 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.499 0.970 3.546 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.550 -0.198 5.111 1.00 0.00 C ATOM 226 CE2 TYR A 16 5.861 0.168 4.612 1.00 0.00 C ATOM 227 CZ TYR A 16 4.883 -0.413 5.391 1.00 0.00 C ATOM 228 OH TYR A 16 5.240 -1.211 6.454 1.00 0.00 O ATOM 0 H TYR A 16 1.970 2.346 0.426 1.00 0.00 H new ATOM 0 HA TYR A 16 1.980 2.565 3.155 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.568 1.448 1.213 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.630 2.707 1.810 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.152 0.772 3.828 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.268 1.424 2.938 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.786 -0.655 5.723 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.904 -0.003 4.833 1.00 0.00 H new ATOM 0 HH TYR A 16 6.217 -1.260 6.513 1.00 0.00 H new ATOM 238 N LYS A 17 3.828 5.006 1.883 1.00 0.00 N ATOM 239 CA LYS A 17 4.334 6.348 2.153 1.00 0.00 C ATOM 240 C LYS A 17 3.184 7.320 2.413 1.00 0.00 C ATOM 241 O LYS A 17 3.360 8.346 3.071 1.00 0.00 O ATOM 242 CB LYS A 17 5.181 6.843 0.978 1.00 0.00 C ATOM 243 CG LYS A 17 4.373 7.132 -0.280 1.00 0.00 C ATOM 244 CD LYS A 17 4.835 6.278 -1.451 1.00 0.00 C ATOM 245 CE LYS A 17 6.275 6.582 -1.829 1.00 0.00 C ATOM 246 NZ LYS A 17 6.393 7.862 -2.583 1.00 0.00 N ATOM 0 H LYS A 17 4.138 4.609 0.996 1.00 0.00 H new ATOM 0 HA LYS A 17 4.957 6.302 3.046 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.707 7.749 1.277 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.940 6.095 0.748 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.317 6.944 -0.086 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.467 8.187 -0.539 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.741 5.223 -1.193 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.187 6.455 -2.310 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.884 6.635 -0.926 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.672 5.766 -2.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.391 8.033 -2.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.833 7.803 -3.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.038 8.644 -1.997 1.00 0.00 H new ATOM 260 N GLN A 18 2.009 6.988 1.888 1.00 0.00 N ATOM 261 CA GLN A 18 0.827 7.826 2.055 1.00 0.00 C ATOM 262 C GLN A 18 0.043 7.445 3.308 1.00 0.00 C ATOM 263 O GLN A 18 -1.011 8.018 3.582 1.00 0.00 O ATOM 264 CB GLN A 18 -0.084 7.691 0.837 1.00 0.00 C ATOM 265 CG GLN A 18 0.120 8.781 -0.201 1.00 0.00 C ATOM 266 CD GLN A 18 1.546 8.840 -0.713 1.00 0.00 C ATOM 267 OE1 GLN A 18 1.867 7.978 -1.672 1.00 0.00 O flip ATOM 268 NE2 GLN A 18 2.350 9.649 -0.252 1.00 0.00 N flip ATOM 0 H GLN A 18 1.850 6.142 1.342 1.00 0.00 H new ATOM 0 HA GLN A 18 1.166 8.857 2.158 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.088 6.721 0.371 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.123 7.706 1.168 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.556 8.611 -1.039 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.146 9.745 0.233 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.060 10.293 0.484 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.306 9.676 -0.606 1.00 0.00 H new ATOM 277 N CYS A 19 0.543 6.470 4.056 1.00 0.00 N ATOM 278 CA CYS A 19 -0.141 6.022 5.258 1.00 0.00 C ATOM 279 C CYS A 19 0.852 5.495 6.288 1.00 0.00 C ATOM 280 O CYS A 19 1.078 6.124 7.322 1.00 0.00 O ATOM 281 CB CYS A 19 -1.163 4.947 4.889 1.00 0.00 C ATOM 282 SG CYS A 19 -2.608 4.897 5.975 1.00 0.00 S ATOM 0 H CYS A 19 1.413 5.978 3.852 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.659 6.869 5.707 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.497 5.115 3.865 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.673 3.973 4.909 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.415 3.957 5.580 1.00 0.00 H new ATOM 288 N HIS A 20 1.453 4.345 5.998 1.00 0.00 N ATOM 289 CA HIS A 20 2.430 3.752 6.900 1.00 0.00 C ATOM 290 C HIS A 20 3.836 4.231 6.546 1.00 0.00 C ATOM 291 O HIS A 20 4.337 5.187 7.134 1.00 0.00 O ATOM 292 CB HIS A 20 2.355 2.225 6.845 1.00 0.00 C ATOM 293 CG HIS A 20 1.402 1.638 7.836 1.00 0.00 C ATOM 294 ND1 HIS A 20 0.868 0.372 7.711 1.00 0.00 N ATOM 295 CD2 HIS A 20 0.886 2.150 8.977 1.00 0.00 C ATOM 296 CE1 HIS A 20 0.064 0.133 8.733 1.00 0.00 C ATOM 297 NE2 HIS A 20 0.058 1.196 9.516 1.00 0.00 N ATOM 0 H HIS A 20 1.280 3.808 5.148 1.00 0.00 H new ATOM 0 HA HIS A 20 2.200 4.070 7.917 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.057 1.920 5.842 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.349 1.814 7.021 1.00 0.00 H new ATOM 0 HD1 HIS A 20 1.063 -0.278 6.949 1.00 0.00 H new ATOM 0 HD2 HIS A 20 1.088 3.128 9.388 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.493 -0.777 8.899 1.00 0.00 H new