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 -96:sc= -0.837 USER MOD Set 1.2: A 10 CYS SG : rot -107:sc= -0.157 USER MOD Set 1.3: A 12 SER OG : rot 99:sc= 0.0778 USER MOD Set 1.4: A 19 CYS SG : rot -161:sc= -0.0354 USER MOD Single : A 5 ASN : amide:sc= -0.0489 X(o=-0.049,f=-0.05) 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+ -167:sc= -0.0382 (180deg=-0.268) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.0621 X(o=-0.062,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 48 N ARG A 4 6.659 1.015 -1.277 1.00 0.00 N ATOM 49 CA ARG A 4 6.131 2.224 -0.657 1.00 0.00 C ATOM 50 C ARG A 4 5.095 2.920 -1.537 1.00 0.00 C ATOM 51 O ARG A 4 4.212 3.616 -1.035 1.00 0.00 O ATOM 52 CB ARG A 4 7.263 3.191 -0.331 1.00 0.00 C ATOM 53 CG ARG A 4 6.954 4.073 0.862 1.00 0.00 C ATOM 54 CD ARG A 4 8.170 4.874 1.296 1.00 0.00 C ATOM 55 NE ARG A 4 8.865 5.478 0.160 1.00 0.00 N ATOM 56 CZ ARG A 4 9.877 4.903 -0.488 1.00 0.00 C ATOM 57 NH1 ARG A 4 10.320 3.706 -0.121 1.00 0.00 N ATOM 58 NH2 ARG A 4 10.447 5.526 -1.509 1.00 0.00 N ATOM 0 HA ARG A 4 5.633 1.919 0.263 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.173 2.625 -0.133 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.461 3.819 -1.200 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.140 4.753 0.611 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.609 3.456 1.692 1.00 0.00 H new ATOM 0 HD2 ARG A 4 7.860 5.657 1.988 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.858 4.224 1.837 1.00 0.00 H new ATOM 0 HE ARG A 4 8.556 6.397 -0.156 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.885 3.219 0.663 1.00 0.00 H new ATOM 0 HH12 ARG A 4 11.095 3.273 -0.623 1.00 0.00 H new ATOM 0 HH21 ARG A 4 10.111 6.445 -1.798 1.00 0.00 H new ATOM 0 HH22 ARG A 4 11.222 5.087 -2.006 1.00 0.00 H new ATOM 72 N ASN A 5 5.206 2.737 -2.847 1.00 0.00 N ATOM 73 CA ASN A 5 4.275 3.361 -3.782 1.00 0.00 C ATOM 74 C ASN A 5 3.034 2.495 -4.001 1.00 0.00 C ATOM 75 O ASN A 5 2.140 2.860 -4.767 1.00 0.00 O ATOM 76 CB ASN A 5 4.967 3.627 -5.121 1.00 0.00 C ATOM 77 CG ASN A 5 4.241 4.669 -5.949 1.00 0.00 C ATOM 78 OD1 ASN A 5 4.167 5.838 -5.571 1.00 0.00 O ATOM 79 ND2 ASN A 5 3.701 4.249 -7.088 1.00 0.00 N ATOM 0 H ASN A 5 5.927 2.165 -3.286 1.00 0.00 H new ATOM 0 HA ASN A 5 3.954 4.307 -3.346 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.989 3.959 -4.939 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.030 2.697 -5.686 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.201 4.905 -7.688 1.00 0.00 H new ATOM 0 HD22 ASN A 5 3.787 3.270 -7.363 1.00 0.00 H new ATOM 86 N ASP A 6 2.983 1.348 -3.330 1.00 0.00 N ATOM 87 CA ASP A 6 1.855 0.433 -3.453 1.00 0.00 C ATOM 88 C ASP A 6 0.905 0.592 -2.268 1.00 0.00 C ATOM 89 O ASP A 6 1.338 0.871 -1.149 1.00 0.00 O ATOM 90 CB ASP A 6 2.362 -1.013 -3.542 1.00 0.00 C ATOM 91 CG ASP A 6 1.275 -2.043 -3.296 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.915 -2.258 -2.120 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.784 -2.634 -4.282 1.00 0.00 O ATOM 0 H ASP A 6 3.714 1.030 -2.693 1.00 0.00 H new ATOM 0 HA ASP A 6 1.307 0.672 -4.365 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.795 -1.179 -4.528 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.161 -1.157 -2.815 1.00 0.00 H new ATOM 98 N PRO A 7 -0.408 0.411 -2.498 1.00 0.00 N ATOM 99 CA PRO A 7 -1.421 0.531 -1.447 1.00 0.00 C ATOM 100 C PRO A 7 -0.978 -0.104 -0.131 1.00 0.00 C ATOM 101 O PRO A 7 -0.714 -1.305 -0.070 1.00 0.00 O ATOM 102 CB PRO A 7 -2.609 -0.226 -2.036 1.00 0.00 C ATOM 103 CG PRO A 7 -2.487 -0.019 -3.507 1.00 0.00 C ATOM 104 CD PRO A 7 -1.011 0.074 -3.804 1.00 0.00 C ATOM 0 HA PRO A 7 -1.634 1.570 -1.195 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.573 -1.285 -1.779 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.555 0.162 -1.657 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.942 -0.845 -4.054 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.003 0.890 -3.815 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.621 -0.867 -4.193 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.801 0.840 -4.551 1.00 0.00 H new ATOM 112 N CYS A 8 -0.893 0.717 0.917 1.00 0.00 N ATOM 113 CA CYS A 8 -0.477 0.254 2.242 1.00 0.00 C ATOM 114 C CYS A 8 -1.068 -1.121 2.569 1.00 0.00 C ATOM 115 O CYS A 8 -2.251 -1.366 2.333 1.00 0.00 O ATOM 116 CB CYS A 8 -0.903 1.267 3.306 1.00 0.00 C ATOM 117 SG CYS A 8 -0.196 0.965 4.943 1.00 0.00 S ATOM 0 H CYS A 8 -1.108 1.713 0.873 1.00 0.00 H new ATOM 0 HA CYS A 8 0.609 0.161 2.237 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.615 2.265 2.977 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.990 1.259 3.385 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.047 0.302 5.668 1.00 0.00 H new ATOM 123 N PRO A 9 -0.248 -2.038 3.115 1.00 0.00 N ATOM 124 CA PRO A 9 -0.696 -3.389 3.470 1.00 0.00 C ATOM 125 C PRO A 9 -1.899 -3.379 4.408 1.00 0.00 C ATOM 126 O PRO A 9 -2.631 -4.364 4.501 1.00 0.00 O ATOM 127 CB PRO A 9 0.523 -4.013 4.168 1.00 0.00 C ATOM 128 CG PRO A 9 1.424 -2.868 4.491 1.00 0.00 C ATOM 129 CD PRO A 9 1.175 -1.838 3.429 1.00 0.00 C ATOM 0 HA PRO A 9 -1.025 -3.943 2.591 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.228 -4.547 5.071 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.021 -4.734 3.519 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.208 -2.468 5.482 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.468 -3.181 4.495 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.373 -0.828 3.789 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.809 -1.995 2.556 1.00 0.00 H new ATOM 137 N CYS A 10 -2.100 -2.263 5.104 1.00 0.00 N ATOM 138 CA CYS A 10 -3.216 -2.133 6.034 1.00 0.00 C ATOM 139 C CYS A 10 -4.550 -2.378 5.331 1.00 0.00 C ATOM 140 O CYS A 10 -5.530 -2.777 5.960 1.00 0.00 O ATOM 141 CB CYS A 10 -3.212 -0.748 6.683 1.00 0.00 C ATOM 142 SG CYS A 10 -3.481 0.613 5.524 1.00 0.00 S ATOM 0 H CYS A 10 -1.505 -1.437 5.041 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.095 -2.889 6.810 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.986 -0.716 7.450 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.257 -0.598 7.187 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.367 1.259 5.347 1.00 0.00 H new ATOM 148 N GLY A 11 -4.581 -2.141 4.022 1.00 0.00 N ATOM 149 CA GLY A 11 -5.798 -2.347 3.258 1.00 0.00 C ATOM 150 C GLY A 11 -6.794 -1.216 3.429 1.00 0.00 C ATOM 151 O GLY A 11 -8.004 -1.433 3.373 1.00 0.00 O ATOM 0 H GLY A 11 -3.785 -1.810 3.477 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.547 -2.448 2.202 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.262 -3.284 3.566 1.00 0.00 H new ATOM 155 N SER A 12 -6.285 -0.005 3.634 1.00 0.00 N ATOM 156 CA SER A 12 -7.139 1.162 3.812 1.00 0.00 C ATOM 157 C SER A 12 -7.432 1.832 2.473 1.00 0.00 C ATOM 158 O SER A 12 -8.516 2.376 2.263 1.00 0.00 O ATOM 159 CB SER A 12 -6.482 2.164 4.764 1.00 0.00 C ATOM 160 OG SER A 12 -6.673 1.783 6.116 1.00 0.00 O ATOM 0 H SER A 12 -5.285 0.193 3.681 1.00 0.00 H new ATOM 0 HA SER A 12 -8.082 0.827 4.244 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.416 2.230 4.549 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.902 3.156 4.600 1.00 0.00 H new ATOM 0 HG SER A 12 -5.871 1.324 6.443 1.00 0.00 H new ATOM 166 N GLY A 13 -6.457 1.788 1.571 1.00 0.00 N ATOM 167 CA GLY A 13 -6.628 2.395 0.263 1.00 0.00 C ATOM 168 C GLY A 13 -5.478 3.313 -0.105 1.00 0.00 C ATOM 169 O GLY A 13 -5.205 3.534 -1.284 1.00 0.00 O ATOM 0 H GLY A 13 -5.552 1.343 1.722 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.718 1.611 -0.489 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.560 2.960 0.247 1.00 0.00 H new ATOM 173 N LYS A 14 -4.804 3.850 0.907 1.00 0.00 N ATOM 174 CA LYS A 14 -3.678 4.749 0.685 1.00 0.00 C ATOM 175 C LYS A 14 -2.370 3.971 0.590 1.00 0.00 C ATOM 176 O LYS A 14 -2.199 2.943 1.244 1.00 0.00 O ATOM 177 CB LYS A 14 -3.589 5.779 1.813 1.00 0.00 C ATOM 178 CG LYS A 14 -4.935 6.363 2.214 1.00 0.00 C ATOM 179 CD LYS A 14 -4.823 7.202 3.476 1.00 0.00 C ATOM 180 CE LYS A 14 -6.151 7.285 4.210 1.00 0.00 C ATOM 181 NZ LYS A 14 -6.326 6.160 5.170 1.00 0.00 N ATOM 0 H LYS A 14 -5.018 3.678 1.889 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.842 5.267 -0.260 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.131 5.312 2.685 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.929 6.589 1.502 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.324 6.976 1.401 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.650 5.556 2.374 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.069 6.771 4.134 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.485 8.206 3.218 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.211 8.232 4.746 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.967 7.276 3.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.244 6.253 5.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.294 5.257 4.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.562 6.184 5.875 1.00 0.00 H new ATOM 195 N LYS A 15 -1.446 4.471 -0.226 1.00 0.00 N ATOM 196 CA LYS A 15 -0.153 3.823 -0.401 1.00 0.00 C ATOM 197 C LYS A 15 0.671 3.912 0.878 1.00 0.00 C ATOM 198 O LYS A 15 0.328 4.654 1.798 1.00 0.00 O ATOM 199 CB LYS A 15 0.615 4.460 -1.562 1.00 0.00 C ATOM 200 CG LYS A 15 0.057 4.101 -2.931 1.00 0.00 C ATOM 201 CD LYS A 15 -1.275 4.789 -3.195 1.00 0.00 C ATOM 202 CE LYS A 15 -1.160 6.301 -3.073 1.00 0.00 C ATOM 203 NZ LYS A 15 -1.765 7.000 -4.240 1.00 0.00 N ATOM 0 H LYS A 15 -1.570 5.322 -0.775 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.330 2.772 -0.631 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.600 5.544 -1.446 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.658 4.148 -1.511 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.773 4.386 -3.702 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.072 3.021 -3.000 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.627 4.530 -4.194 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.020 4.422 -2.489 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.652 6.630 -2.158 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.110 6.579 -2.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.666 8.028 -4.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.279 6.706 -5.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.773 6.755 -4.307 1.00 0.00 H new ATOM 217 N TYR A 16 1.759 3.152 0.929 1.00 0.00 N ATOM 218 CA TYR A 16 2.633 3.142 2.096 1.00 0.00 C ATOM 219 C TYR A 16 3.046 4.558 2.488 1.00 0.00 C ATOM 220 O TYR A 16 2.701 5.037 3.568 1.00 0.00 O ATOM 221 CB TYR A 16 3.875 2.297 1.806 1.00 0.00 C ATOM 222 CG TYR A 16 4.329 1.429 2.961 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.416 0.872 3.851 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.679 1.167 3.158 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.837 0.083 4.903 1.00 0.00 C ATOM 226 CE2 TYR A 16 6.107 0.377 4.207 1.00 0.00 C ATOM 227 CZ TYR A 16 5.183 -0.162 5.077 1.00 0.00 C ATOM 228 OH TYR A 16 5.606 -0.948 6.125 1.00 0.00 O ATOM 0 H TYR A 16 2.057 2.534 0.174 1.00 0.00 H new ATOM 0 HA TYR A 16 2.083 2.707 2.931 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.672 1.658 0.946 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.692 2.961 1.524 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.361 1.060 3.717 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.406 1.588 2.479 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.116 -0.340 5.586 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.160 0.182 4.345 1.00 0.00 H new ATOM 0 HH TYR A 16 6.583 -1.022 6.105 1.00 0.00 H new ATOM 238 N LYS A 17 3.788 5.224 1.607 1.00 0.00 N ATOM 239 CA LYS A 17 4.248 6.588 1.865 1.00 0.00 C ATOM 240 C LYS A 17 3.087 7.492 2.268 1.00 0.00 C ATOM 241 O LYS A 17 3.268 8.463 3.003 1.00 0.00 O ATOM 242 CB LYS A 17 4.939 7.161 0.627 1.00 0.00 C ATOM 243 CG LYS A 17 4.130 6.994 -0.650 1.00 0.00 C ATOM 244 CD LYS A 17 4.805 7.672 -1.832 1.00 0.00 C ATOM 245 CE LYS A 17 4.947 9.170 -1.611 1.00 0.00 C ATOM 246 NZ LYS A 17 3.633 9.821 -1.350 1.00 0.00 N ATOM 0 H LYS A 17 4.084 4.843 0.708 1.00 0.00 H new ATOM 0 HA LYS A 17 4.960 6.549 2.689 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.135 8.221 0.788 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.906 6.674 0.502 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.001 5.933 -0.863 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.134 7.414 -0.508 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.789 7.232 -1.991 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.225 7.490 -2.737 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.615 9.351 -0.769 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.409 9.624 -2.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.736 10.853 -1.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.938 9.492 -2.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.306 9.573 -0.394 1.00 0.00 H new ATOM 260 N GLN A 18 1.897 7.169 1.776 1.00 0.00 N ATOM 261 CA GLN A 18 0.704 7.953 2.076 1.00 0.00 C ATOM 262 C GLN A 18 -0.003 7.441 3.327 1.00 0.00 C ATOM 263 O GLN A 18 -1.100 7.895 3.653 1.00 0.00 O ATOM 264 CB GLN A 18 -0.263 7.906 0.892 1.00 0.00 C ATOM 265 CG GLN A 18 -0.636 9.278 0.355 1.00 0.00 C ATOM 266 CD GLN A 18 -2.104 9.384 -0.004 1.00 0.00 C ATOM 267 OE1 GLN A 18 -2.959 9.540 0.868 1.00 0.00 O ATOM 268 NE2 GLN A 18 -2.406 9.297 -1.295 1.00 0.00 N ATOM 0 H GLN A 18 1.732 6.368 1.166 1.00 0.00 H new ATOM 0 HA GLN A 18 1.020 8.980 2.258 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.187 7.321 0.090 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.171 7.385 1.196 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.393 10.034 1.101 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.034 9.495 -0.527 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.665 9.168 -1.984 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.378 9.360 -1.597 1.00 0.00 H new ATOM 277 N CYS A 19 0.610 6.487 4.021 1.00 0.00 N ATOM 278 CA CYS A 19 0.002 5.926 5.217 1.00 0.00 C ATOM 279 C CYS A 19 1.067 5.450 6.220 1.00 0.00 C ATOM 280 O CYS A 19 1.875 6.251 6.691 1.00 0.00 O ATOM 281 CB CYS A 19 -0.950 4.796 4.812 1.00 0.00 C ATOM 282 SG CYS A 19 -2.143 4.338 6.091 1.00 0.00 S ATOM 0 H CYS A 19 1.518 6.091 3.777 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.571 6.701 5.726 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.493 5.097 3.916 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.362 3.917 4.548 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.624 3.158 5.833 1.00 0.00 H new ATOM 288 N HIS A 20 1.062 4.159 6.561 1.00 0.00 N ATOM 289 CA HIS A 20 2.022 3.615 7.517 1.00 0.00 C ATOM 290 C HIS A 20 3.459 3.735 7.011 1.00 0.00 C ATOM 291 O HIS A 20 4.406 3.654 7.793 1.00 0.00 O ATOM 292 CB HIS A 20 1.699 2.150 7.815 1.00 0.00 C ATOM 293 CG HIS A 20 0.492 1.968 8.681 1.00 0.00 C ATOM 294 ND1 HIS A 20 -0.305 0.844 8.636 1.00 0.00 N ATOM 295 CD2 HIS A 20 -0.053 2.775 9.622 1.00 0.00 C ATOM 296 CE1 HIS A 20 -1.289 0.968 9.509 1.00 0.00 C ATOM 297 NE2 HIS A 20 -1.158 2.131 10.121 1.00 0.00 N ATOM 0 H HIS A 20 0.404 3.474 6.189 1.00 0.00 H new ATOM 0 HA HIS A 20 1.939 4.201 8.432 1.00 0.00 H new ATOM 0 HB2 HIS A 20 1.544 1.622 6.874 1.00 0.00 H new ATOM 0 HB3 HIS A 20 2.558 1.689 8.302 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.314 3.745 9.924 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -2.068 0.242 9.691 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -1.777 2.492 10.847 1.00 0.00 H new