USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=6 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= -1.11 USER MOD Set 1.2: A 10 CYS SG : rot -104:sc= -0.174 USER MOD Set 1.3: A 12 SER OG : rot -160:sc= 0.45 USER MOD Set 1.4: A 19 CYS SG : rot -110:sc= 0.409 USER MOD Set 1.5: A 20 HIS : no HD1:sc= 0 K(o=-0.42,f=-1.9) USER MOD Single : A 5 ASN : amide:sc= -0.394 X(o=-0.39,f=-0.41) 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+ 168:sc= -0.0192 (180deg=-0.258) USER MOD Single : A 18 GLN : amide:sc= -1 K(o=-1,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 48 N ARG A 4 6.672 1.013 -1.293 1.00 0.00 N ATOM 49 CA ARG A 4 6.127 2.224 -0.695 1.00 0.00 C ATOM 50 C ARG A 4 5.097 2.901 -1.596 1.00 0.00 C ATOM 51 O ARG A 4 4.192 3.580 -1.112 1.00 0.00 O ATOM 52 CB ARG A 4 7.246 3.203 -0.368 1.00 0.00 C ATOM 53 CG ARG A 4 6.919 4.083 0.821 1.00 0.00 C ATOM 54 CD ARG A 4 8.109 4.932 1.227 1.00 0.00 C ATOM 55 NE ARG A 4 8.259 5.009 2.678 1.00 0.00 N ATOM 56 CZ ARG A 4 8.831 4.060 3.416 1.00 0.00 C ATOM 57 NH1 ARG A 4 9.304 2.959 2.845 1.00 0.00 N ATOM 58 NH2 ARG A 4 8.930 4.213 4.730 1.00 0.00 N ATOM 0 HA ARG A 4 5.620 1.926 0.223 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.162 2.648 -0.164 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.441 3.831 -1.238 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.076 4.729 0.576 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.610 3.461 1.661 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.017 4.515 0.791 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.992 5.937 0.821 1.00 0.00 H new ATOM 0 HE ARG A 4 7.905 5.839 3.154 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.230 2.836 1.835 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.741 2.236 3.416 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.568 5.057 5.174 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.368 3.487 5.296 1.00 0.00 H new ATOM 72 N ASN A 5 5.241 2.722 -2.903 1.00 0.00 N ATOM 73 CA ASN A 5 4.317 3.330 -3.856 1.00 0.00 C ATOM 74 C ASN A 5 3.085 2.453 -4.079 1.00 0.00 C ATOM 75 O ASN A 5 2.196 2.804 -4.855 1.00 0.00 O ATOM 76 CB ASN A 5 5.023 3.587 -5.189 1.00 0.00 C ATOM 77 CG ASN A 5 4.166 4.386 -6.151 1.00 0.00 C ATOM 78 OD1 ASN A 5 3.657 3.854 -7.137 1.00 0.00 O ATOM 79 ND2 ASN A 5 4.005 5.674 -5.869 1.00 0.00 N ATOM 0 H ASN A 5 5.983 2.165 -3.327 1.00 0.00 H new ATOM 0 HA ASN A 5 3.984 4.279 -3.436 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.955 4.122 -5.006 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.287 2.634 -5.647 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.441 6.263 -6.481 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.446 6.074 -5.040 1.00 0.00 H new ATOM 86 N ASP A 6 3.038 1.313 -3.397 1.00 0.00 N ATOM 87 CA ASP A 6 1.916 0.388 -3.520 1.00 0.00 C ATOM 88 C ASP A 6 0.964 0.541 -2.335 1.00 0.00 C ATOM 89 O ASP A 6 1.395 0.823 -1.217 1.00 0.00 O ATOM 90 CB ASP A 6 2.434 -1.053 -3.607 1.00 0.00 C ATOM 91 CG ASP A 6 1.354 -2.092 -3.363 1.00 0.00 C ATOM 92 OD1 ASP A 6 1.010 -2.325 -2.185 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.854 -2.671 -4.350 1.00 0.00 O ATOM 0 H ASP A 6 3.766 1.007 -2.752 1.00 0.00 H new ATOM 0 HA ASP A 6 1.367 0.621 -4.432 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.871 -1.217 -4.592 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.232 -1.190 -2.878 1.00 0.00 H new ATOM 98 N PRO A 7 -0.347 0.354 -2.567 1.00 0.00 N ATOM 99 CA PRO A 7 -1.362 0.468 -1.516 1.00 0.00 C ATOM 100 C PRO A 7 -0.921 -0.177 -0.205 1.00 0.00 C ATOM 101 O PRO A 7 -0.652 -1.377 -0.152 1.00 0.00 O ATOM 102 CB PRO A 7 -2.551 -0.280 -2.112 1.00 0.00 C ATOM 103 CG PRO A 7 -2.423 -0.076 -3.582 1.00 0.00 C ATOM 104 CD PRO A 7 -0.947 0.015 -3.875 1.00 0.00 C ATOM 0 HA PRO A 7 -1.574 1.505 -1.256 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.523 -1.339 -1.855 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.496 0.114 -1.738 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.877 -0.902 -4.129 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.937 0.833 -3.894 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.557 -0.927 -4.262 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.734 0.779 -4.623 1.00 0.00 H new ATOM 112 N CYS A 8 -0.842 0.634 0.848 1.00 0.00 N ATOM 113 CA CYS A 8 -0.429 0.162 2.169 1.00 0.00 C ATOM 114 C CYS A 8 -1.039 -1.205 2.493 1.00 0.00 C ATOM 115 O CYS A 8 -2.225 -1.433 2.260 1.00 0.00 O ATOM 116 CB CYS A 8 -0.839 1.180 3.236 1.00 0.00 C ATOM 117 SG CYS A 8 -0.073 0.913 4.850 1.00 0.00 S ATOM 0 H CYS A 8 -1.061 1.630 0.811 1.00 0.00 H new ATOM 0 HA CYS A 8 0.656 0.053 2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.582 2.180 2.886 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.922 1.151 3.352 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.499 1.813 5.686 1.00 0.00 H new ATOM 123 N PRO A 9 -0.231 -2.136 3.035 1.00 0.00 N ATOM 124 CA PRO A 9 -0.701 -3.483 3.387 1.00 0.00 C ATOM 125 C PRO A 9 -1.879 -3.456 4.355 1.00 0.00 C ATOM 126 O PRO A 9 -2.628 -4.428 4.460 1.00 0.00 O ATOM 127 CB PRO A 9 0.520 -4.140 4.045 1.00 0.00 C ATOM 128 CG PRO A 9 1.442 -3.018 4.382 1.00 0.00 C ATOM 129 CD PRO A 9 1.196 -1.958 3.348 1.00 0.00 C ATOM 0 HA PRO A 9 -1.065 -4.021 2.512 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.233 -4.695 4.939 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.996 -4.850 3.368 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.245 -2.639 5.385 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.481 -3.347 4.364 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.404 -0.960 3.734 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.824 -2.097 2.468 1.00 0.00 H new ATOM 137 N CYS A 10 -2.043 -2.342 5.062 1.00 0.00 N ATOM 138 CA CYS A 10 -3.134 -2.201 6.019 1.00 0.00 C ATOM 139 C CYS A 10 -4.487 -2.402 5.340 1.00 0.00 C ATOM 140 O CYS A 10 -5.454 -2.826 5.974 1.00 0.00 O ATOM 141 CB CYS A 10 -3.083 -0.824 6.686 1.00 0.00 C ATOM 142 SG CYS A 10 -3.342 0.558 5.549 1.00 0.00 S ATOM 0 H CYS A 10 -1.436 -1.526 4.990 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.014 -2.970 6.782 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.840 -0.783 7.469 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.115 -0.704 7.173 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.205 1.141 5.309 1.00 0.00 H new ATOM 148 N GLY A 11 -4.547 -2.100 4.046 1.00 0.00 N ATOM 149 CA GLY A 11 -5.783 -2.259 3.303 1.00 0.00 C ATOM 150 C GLY A 11 -6.737 -1.098 3.505 1.00 0.00 C ATOM 151 O GLY A 11 -7.955 -1.278 3.497 1.00 0.00 O ATOM 0 H GLY A 11 -3.761 -1.748 3.499 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.555 -2.357 2.242 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.271 -3.184 3.611 1.00 0.00 H new ATOM 155 N SER A 12 -6.183 0.096 3.688 1.00 0.00 N ATOM 156 CA SER A 12 -6.992 1.292 3.894 1.00 0.00 C ATOM 157 C SER A 12 -7.311 1.971 2.565 1.00 0.00 C ATOM 158 O SER A 12 -8.368 2.583 2.407 1.00 0.00 O ATOM 159 CB SER A 12 -6.265 2.271 4.818 1.00 0.00 C ATOM 160 OG SER A 12 -5.248 2.970 4.124 1.00 0.00 O ATOM 0 H SER A 12 -5.177 0.261 3.698 1.00 0.00 H new ATOM 0 HA SER A 12 -7.930 0.989 4.360 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.979 2.981 5.234 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.830 1.728 5.657 1.00 0.00 H new ATOM 0 HG SER A 12 -4.607 3.338 4.767 1.00 0.00 H new ATOM 166 N GLY A 13 -6.390 1.860 1.613 1.00 0.00 N ATOM 167 CA GLY A 13 -6.591 2.469 0.311 1.00 0.00 C ATOM 168 C GLY A 13 -5.448 3.385 -0.082 1.00 0.00 C ATOM 169 O GLY A 13 -5.182 3.584 -1.268 1.00 0.00 O ATOM 0 H GLY A 13 -5.508 1.359 1.720 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.700 1.687 -0.440 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.522 3.036 0.318 1.00 0.00 H new ATOM 173 N LYS A 14 -4.772 3.944 0.917 1.00 0.00 N ATOM 174 CA LYS A 14 -3.650 4.844 0.673 1.00 0.00 C ATOM 175 C LYS A 14 -2.339 4.069 0.606 1.00 0.00 C ATOM 176 O LYS A 14 -2.147 3.094 1.333 1.00 0.00 O ATOM 177 CB LYS A 14 -3.570 5.906 1.774 1.00 0.00 C ATOM 178 CG LYS A 14 -4.928 6.384 2.265 1.00 0.00 C ATOM 179 CD LYS A 14 -4.789 7.392 3.395 1.00 0.00 C ATOM 180 CE LYS A 14 -5.851 8.476 3.307 1.00 0.00 C ATOM 181 NZ LYS A 14 -7.199 7.961 3.671 1.00 0.00 N ATOM 0 H LYS A 14 -4.982 3.790 1.903 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.813 5.336 -0.286 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.011 5.500 2.617 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.007 6.762 1.401 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.476 6.836 1.438 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.513 5.531 2.607 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.869 6.879 4.354 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.799 7.847 3.359 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.585 9.299 3.970 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.877 8.878 2.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.896 8.730 3.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.464 7.192 3.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.181 7.601 4.646 1.00 0.00 H new ATOM 195 N LYS A 15 -1.439 4.504 -0.270 1.00 0.00 N ATOM 196 CA LYS A 15 -0.147 3.847 -0.426 1.00 0.00 C ATOM 197 C LYS A 15 0.624 3.847 0.889 1.00 0.00 C ATOM 198 O LYS A 15 0.201 4.464 1.868 1.00 0.00 O ATOM 199 CB LYS A 15 0.677 4.535 -1.516 1.00 0.00 C ATOM 200 CG LYS A 15 0.009 4.523 -2.882 1.00 0.00 C ATOM 201 CD LYS A 15 -0.041 5.915 -3.492 1.00 0.00 C ATOM 202 CE LYS A 15 -1.329 6.636 -3.133 1.00 0.00 C ATOM 203 NZ LYS A 15 -1.878 7.401 -4.287 1.00 0.00 N ATOM 0 H LYS A 15 -1.581 5.308 -0.882 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.329 2.814 -0.721 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.864 5.568 -1.221 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.647 4.044 -1.591 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.553 3.853 -3.548 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.003 4.129 -2.789 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.812 6.497 -3.143 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.046 5.841 -4.576 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.068 5.911 -2.794 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.145 7.316 -2.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.757 7.878 -4.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.183 8.111 -4.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.078 6.749 -5.072 1.00 0.00 H new ATOM 217 N TYR A 16 1.753 3.147 0.908 1.00 0.00 N ATOM 218 CA TYR A 16 2.582 3.061 2.104 1.00 0.00 C ATOM 219 C TYR A 16 2.934 4.450 2.633 1.00 0.00 C ATOM 220 O TYR A 16 2.470 4.852 3.700 1.00 0.00 O ATOM 221 CB TYR A 16 3.857 2.273 1.797 1.00 0.00 C ATOM 222 CG TYR A 16 4.345 1.402 2.936 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.453 0.793 3.813 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.704 1.192 3.134 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.903 0.004 4.853 1.00 0.00 C ATOM 226 CE2 TYR A 16 6.160 0.401 4.171 1.00 0.00 C ATOM 227 CZ TYR A 16 5.257 -0.189 5.028 1.00 0.00 C ATOM 228 OH TYR A 16 5.708 -0.975 6.063 1.00 0.00 O ATOM 0 H TYR A 16 2.115 2.630 0.107 1.00 0.00 H new ATOM 0 HA TYR A 16 2.015 2.542 2.877 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.679 1.644 0.925 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.647 2.974 1.528 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.392 0.940 3.678 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.416 1.655 2.466 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.198 -0.460 5.526 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.220 0.246 4.309 1.00 0.00 H new ATOM 0 HH TYR A 16 6.687 -1.009 6.045 1.00 0.00 H new ATOM 238 N LYS A 17 3.754 5.180 1.881 1.00 0.00 N ATOM 239 CA LYS A 17 4.162 6.525 2.278 1.00 0.00 C ATOM 240 C LYS A 17 2.949 7.413 2.549 1.00 0.00 C ATOM 241 O LYS A 17 3.044 8.407 3.268 1.00 0.00 O ATOM 242 CB LYS A 17 5.025 7.164 1.188 1.00 0.00 C ATOM 243 CG LYS A 17 4.305 7.316 -0.142 1.00 0.00 C ATOM 244 CD LYS A 17 4.773 8.552 -0.893 1.00 0.00 C ATOM 245 CE LYS A 17 4.286 8.546 -2.332 1.00 0.00 C ATOM 246 NZ LYS A 17 2.848 8.172 -2.431 1.00 0.00 N ATOM 0 H LYS A 17 4.148 4.864 0.995 1.00 0.00 H new ATOM 0 HA LYS A 17 4.742 6.436 3.197 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.357 8.145 1.527 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.919 6.558 1.041 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.478 6.431 -0.754 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.231 7.379 0.030 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.408 9.446 -0.388 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.862 8.599 -0.876 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.435 9.533 -2.770 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.884 7.845 -2.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.502 8.374 -3.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.739 7.158 -2.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.298 8.723 -1.742 1.00 0.00 H new ATOM 260 N GLN A 18 1.814 7.052 1.960 1.00 0.00 N ATOM 261 CA GLN A 18 0.589 7.822 2.127 1.00 0.00 C ATOM 262 C GLN A 18 -0.226 7.344 3.325 1.00 0.00 C ATOM 263 O GLN A 18 -1.359 7.784 3.522 1.00 0.00 O ATOM 264 CB GLN A 18 -0.265 7.721 0.863 1.00 0.00 C ATOM 265 CG GLN A 18 -0.750 9.066 0.345 1.00 0.00 C ATOM 266 CD GLN A 18 -2.214 9.048 -0.047 1.00 0.00 C ATOM 267 OE1 GLN A 18 -2.576 8.554 -1.115 1.00 0.00 O ATOM 268 NE2 GLN A 18 -3.067 9.588 0.817 1.00 0.00 N ATOM 0 H GLN A 18 1.718 6.231 1.363 1.00 0.00 H new ATOM 0 HA GLN A 18 0.876 8.858 2.305 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.314 7.228 0.082 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.128 7.088 1.068 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.593 9.824 1.112 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.151 9.356 -0.518 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.724 9.987 1.691 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.065 9.604 0.606 1.00 0.00 H new ATOM 277 N CYS A 19 0.335 6.438 4.120 1.00 0.00 N ATOM 278 CA CYS A 19 -0.379 5.919 5.278 1.00 0.00 C ATOM 279 C CYS A 19 0.576 5.521 6.401 1.00 0.00 C ATOM 280 O CYS A 19 0.648 6.192 7.431 1.00 0.00 O ATOM 281 CB CYS A 19 -1.240 4.727 4.858 1.00 0.00 C ATOM 282 SG CYS A 19 -2.743 4.517 5.842 1.00 0.00 S ATOM 0 H CYS A 19 1.270 6.053 3.985 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.020 6.711 5.666 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.518 4.845 3.811 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.642 3.818 4.929 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.632 3.455 6.583 1.00 0.00 H new ATOM 288 N HIS A 20 1.305 4.425 6.206 1.00 0.00 N ATOM 289 CA HIS A 20 2.246 3.948 7.214 1.00 0.00 C ATOM 290 C HIS A 20 3.687 4.229 6.804 1.00 0.00 C ATOM 291 O HIS A 20 4.493 4.691 7.613 1.00 0.00 O ATOM 292 CB HIS A 20 2.053 2.451 7.455 1.00 0.00 C ATOM 293 CG HIS A 20 1.069 2.143 8.542 1.00 0.00 C ATOM 294 ND1 HIS A 20 -0.137 1.513 8.315 1.00 0.00 N ATOM 295 CD2 HIS A 20 1.119 2.385 9.874 1.00 0.00 C ATOM 296 CE1 HIS A 20 -0.786 1.381 9.459 1.00 0.00 C ATOM 297 NE2 HIS A 20 -0.045 1.901 10.418 1.00 0.00 N ATOM 0 H HIS A 20 1.262 3.853 5.363 1.00 0.00 H new ATOM 0 HA HIS A 20 2.045 4.488 8.139 1.00 0.00 H new ATOM 0 HB2 HIS A 20 1.719 1.982 6.530 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.015 2.005 7.709 1.00 0.00 H new ATOM 0 HD2 HIS A 20 1.924 2.868 10.408 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.757 0.925 9.586 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -0.296 1.938 11.406 1.00 0.00 H new