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 14 LYS NZ :NH3+ -126:sc= 1.13 (180deg=0.374) USER MOD Set 1.2: A 18 GLN : amide:sc= -1.46 K(o=-0.32,f=-12!) USER MOD Set 2.1: A 12 SER OG : rot -97:sc= -0.0443 USER MOD Set 2.2: A 19 CYS SG : rot 180:sc= 0 USER MOD Set 3.1: A 8 CYS SG : rot -93:sc= -1.56 USER MOD Set 3.2: A 10 CYS SG : rot -103:sc= 0.527 USER MOD Single : A 5 ASN : amide:sc= 0 K(o=0,f=-1.4!) 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 20 HIS : no HE2:sc= -1.03 K(o=-1,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 48 N ARG A 4 6.560 1.042 -1.120 1.00 0.00 N ATOM 49 CA ARG A 4 5.770 2.156 -0.583 1.00 0.00 C ATOM 50 C ARG A 4 4.790 2.739 -1.605 1.00 0.00 C ATOM 51 O ARG A 4 3.729 3.238 -1.234 1.00 0.00 O ATOM 52 CB ARG A 4 6.678 3.269 -0.044 1.00 0.00 C ATOM 53 CG ARG A 4 8.048 3.349 -0.703 1.00 0.00 C ATOM 54 CD ARG A 4 9.127 3.679 0.312 1.00 0.00 C ATOM 55 NE ARG A 4 10.116 4.611 -0.224 1.00 0.00 N ATOM 56 CZ ARG A 4 9.867 5.895 -0.471 1.00 0.00 C ATOM 57 NH1 ARG A 4 8.663 6.401 -0.237 1.00 0.00 N ATOM 58 NH2 ARG A 4 10.824 6.674 -0.955 1.00 0.00 N ATOM 0 HA ARG A 4 5.182 1.740 0.235 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.172 4.226 -0.172 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.814 3.121 1.027 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.278 2.399 -1.186 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.035 4.109 -1.484 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.668 4.110 1.202 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.625 2.761 0.623 1.00 0.00 H new ATOM 0 HE ARG A 4 11.052 4.257 -0.420 1.00 0.00 H new ATOM 0 HH11 ARG A 4 7.923 5.805 0.134 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.478 7.386 -0.428 1.00 0.00 H new ATOM 0 HH21 ARG A 4 11.751 6.289 -1.138 1.00 0.00 H new ATOM 0 HH22 ARG A 4 10.634 7.658 -1.144 1.00 0.00 H new ATOM 72 N ASN A 5 5.140 2.674 -2.887 1.00 0.00 N ATOM 73 CA ASN A 5 4.274 3.198 -3.941 1.00 0.00 C ATOM 74 C ASN A 5 3.033 2.320 -4.147 1.00 0.00 C ATOM 75 O ASN A 5 2.198 2.608 -5.003 1.00 0.00 O ATOM 76 CB ASN A 5 5.049 3.316 -5.254 1.00 0.00 C ATOM 77 CG ASN A 5 4.488 4.392 -6.162 1.00 0.00 C ATOM 78 OD1 ASN A 5 4.620 5.584 -5.885 1.00 0.00 O ATOM 79 ND2 ASN A 5 3.856 3.976 -7.253 1.00 0.00 N ATOM 0 H ASN A 5 6.013 2.266 -3.221 1.00 0.00 H new ATOM 0 HA ASN A 5 3.938 4.186 -3.627 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.094 3.536 -5.037 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.026 2.358 -5.773 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.456 4.655 -7.901 1.00 0.00 H new ATOM 0 HD22 ASN A 5 3.770 2.978 -7.443 1.00 0.00 H new ATOM 86 N ASP A 6 2.921 1.249 -3.364 1.00 0.00 N ATOM 87 CA ASP A 6 1.791 0.333 -3.464 1.00 0.00 C ATOM 88 C ASP A 6 0.833 0.530 -2.290 1.00 0.00 C ATOM 89 O ASP A 6 1.259 0.823 -1.173 1.00 0.00 O ATOM 90 CB ASP A 6 2.296 -1.115 -3.491 1.00 0.00 C ATOM 91 CG ASP A 6 1.173 -2.135 -3.431 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.544 -2.262 -2.360 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.926 -2.807 -4.454 1.00 0.00 O ATOM 0 H ASP A 6 3.604 0.995 -2.650 1.00 0.00 H new ATOM 0 HA ASP A 6 1.253 0.544 -4.388 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.877 -1.275 -4.400 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.970 -1.275 -2.650 1.00 0.00 H new ATOM 98 N PRO A 7 -0.481 0.365 -2.527 1.00 0.00 N ATOM 99 CA PRO A 7 -1.502 0.517 -1.490 1.00 0.00 C ATOM 100 C PRO A 7 -1.106 -0.164 -0.181 1.00 0.00 C ATOM 101 O PRO A 7 -0.852 -1.368 -0.150 1.00 0.00 O ATOM 102 CB PRO A 7 -2.746 -0.157 -2.096 1.00 0.00 C ATOM 103 CG PRO A 7 -2.301 -0.756 -3.395 1.00 0.00 C ATOM 104 CD PRO A 7 -1.082 0.011 -3.815 1.00 0.00 C ATOM 0 HA PRO A 7 -1.660 1.564 -1.230 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.139 -0.923 -1.428 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.544 0.568 -2.254 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.073 -1.815 -3.277 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.086 -0.681 -4.147 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.411 -0.593 -4.425 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.338 0.894 -4.401 1.00 0.00 H new ATOM 112 N CYS A 8 -1.052 0.621 0.894 1.00 0.00 N ATOM 113 CA CYS A 8 -0.686 0.113 2.217 1.00 0.00 C ATOM 114 C CYS A 8 -1.323 -1.252 2.490 1.00 0.00 C ATOM 115 O CYS A 8 -2.510 -1.452 2.231 1.00 0.00 O ATOM 116 CB CYS A 8 -1.113 1.110 3.295 1.00 0.00 C ATOM 117 SG CYS A 8 -0.430 0.769 4.935 1.00 0.00 S ATOM 0 H CYS A 8 -1.259 1.620 0.874 1.00 0.00 H new ATOM 0 HA CYS A 8 0.397 -0.010 2.241 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.809 2.111 2.989 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.201 1.113 3.361 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.266 0.036 5.609 1.00 0.00 H new ATOM 123 N PRO A 9 -0.540 -2.213 3.016 1.00 0.00 N ATOM 124 CA PRO A 9 -1.039 -3.561 3.319 1.00 0.00 C ATOM 125 C PRO A 9 -2.172 -3.553 4.341 1.00 0.00 C ATOM 126 O PRO A 9 -2.906 -4.532 4.471 1.00 0.00 O ATOM 127 CB PRO A 9 0.188 -4.286 3.887 1.00 0.00 C ATOM 128 CG PRO A 9 1.120 -3.203 4.309 1.00 0.00 C ATOM 129 CD PRO A 9 0.885 -2.068 3.356 1.00 0.00 C ATOM 0 HA PRO A 9 -1.460 -4.039 2.434 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.085 -4.921 4.730 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.647 -4.931 3.137 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.925 -2.897 5.337 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.156 -3.540 4.268 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.094 -1.103 3.818 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.520 -2.143 2.474 1.00 0.00 H new ATOM 137 N CYS A 10 -2.313 -2.445 5.066 1.00 0.00 N ATOM 138 CA CYS A 10 -3.361 -2.323 6.075 1.00 0.00 C ATOM 139 C CYS A 10 -4.741 -2.552 5.463 1.00 0.00 C ATOM 140 O CYS A 10 -5.669 -2.985 6.145 1.00 0.00 O ATOM 141 CB CYS A 10 -3.305 -0.944 6.739 1.00 0.00 C ATOM 142 SG CYS A 10 -3.686 0.430 5.629 1.00 0.00 S ATOM 0 H CYS A 10 -1.717 -1.622 4.974 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.189 -3.089 6.831 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.006 -0.927 7.574 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.309 -0.794 7.156 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.585 1.033 5.292 1.00 0.00 H new ATOM 148 N GLY A 11 -4.869 -2.259 4.171 1.00 0.00 N ATOM 149 CA GLY A 11 -6.137 -2.442 3.491 1.00 0.00 C ATOM 150 C GLY A 11 -7.031 -1.220 3.588 1.00 0.00 C ATOM 151 O GLY A 11 -8.256 -1.338 3.575 1.00 0.00 O ATOM 0 H GLY A 11 -4.116 -1.898 3.584 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.953 -2.671 2.441 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.654 -3.301 3.919 1.00 0.00 H new ATOM 155 N SER A 12 -6.416 -0.047 3.685 1.00 0.00 N ATOM 156 CA SER A 12 -7.163 1.202 3.784 1.00 0.00 C ATOM 157 C SER A 12 -7.434 1.787 2.402 1.00 0.00 C ATOM 158 O SER A 12 -8.585 1.998 2.021 1.00 0.00 O ATOM 159 CB SER A 12 -6.394 2.213 4.636 1.00 0.00 C ATOM 160 OG SER A 12 -5.281 2.734 3.930 1.00 0.00 O ATOM 0 H SER A 12 -5.402 0.066 3.697 1.00 0.00 H new ATOM 0 HA SER A 12 -8.119 0.987 4.260 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.058 3.027 4.927 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.054 1.735 5.555 1.00 0.00 H new ATOM 0 HG SER A 12 -4.472 2.246 4.189 1.00 0.00 H new ATOM 166 N GLY A 13 -6.365 2.048 1.657 1.00 0.00 N ATOM 167 CA GLY A 13 -6.506 2.608 0.326 1.00 0.00 C ATOM 168 C GLY A 13 -5.340 3.499 -0.052 1.00 0.00 C ATOM 169 O GLY A 13 -5.004 3.628 -1.229 1.00 0.00 O ATOM 0 H GLY A 13 -5.403 1.881 1.952 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.591 1.798 -0.399 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.431 3.182 0.272 1.00 0.00 H new ATOM 173 N LYS A 14 -4.720 4.113 0.951 1.00 0.00 N ATOM 174 CA LYS A 14 -3.583 4.995 0.721 1.00 0.00 C ATOM 175 C LYS A 14 -2.276 4.210 0.741 1.00 0.00 C ATOM 176 O LYS A 14 -2.035 3.411 1.645 1.00 0.00 O ATOM 177 CB LYS A 14 -3.543 6.100 1.779 1.00 0.00 C ATOM 178 CG LYS A 14 -4.901 6.726 2.057 1.00 0.00 C ATOM 179 CD LYS A 14 -4.915 7.452 3.394 1.00 0.00 C ATOM 180 CE LYS A 14 -4.625 8.935 3.225 1.00 0.00 C ATOM 181 NZ LYS A 14 -3.693 9.440 4.271 1.00 0.00 N ATOM 0 H LYS A 14 -4.987 4.015 1.931 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.701 5.449 -0.263 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.145 5.689 2.707 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.853 6.879 1.453 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.151 7.425 1.259 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.668 5.951 2.054 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.887 7.322 3.870 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.173 7.008 4.058 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.194 9.111 2.239 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.559 9.495 3.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.119 10.259 4.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.511 8.688 4.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.797 9.726 3.828 1.00 0.00 H new ATOM 195 N LYS A 15 -1.436 4.440 -0.264 1.00 0.00 N ATOM 196 CA LYS A 15 -0.154 3.749 -0.363 1.00 0.00 C ATOM 197 C LYS A 15 0.659 3.907 0.919 1.00 0.00 C ATOM 198 O LYS A 15 0.395 4.793 1.733 1.00 0.00 O ATOM 199 CB LYS A 15 0.648 4.266 -1.562 1.00 0.00 C ATOM 200 CG LYS A 15 0.533 5.766 -1.784 1.00 0.00 C ATOM 201 CD LYS A 15 -0.105 6.090 -3.127 1.00 0.00 C ATOM 202 CE LYS A 15 -1.549 6.538 -2.968 1.00 0.00 C ATOM 203 NZ LYS A 15 -2.037 7.278 -4.164 1.00 0.00 N ATOM 0 H LYS A 15 -1.620 5.099 -1.021 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.360 2.689 -0.508 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.698 4.010 -1.421 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.311 3.749 -2.461 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.060 6.208 -0.983 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.523 6.218 -1.733 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.467 6.874 -3.622 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.065 5.211 -3.771 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.182 5.667 -2.797 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.637 7.174 -2.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.025 7.566 -4.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.449 8.123 -4.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.978 6.663 -5.001 1.00 0.00 H new ATOM 217 N TYR A 16 1.645 3.031 1.094 1.00 0.00 N ATOM 218 CA TYR A 16 2.506 3.046 2.275 1.00 0.00 C ATOM 219 C TYR A 16 2.973 4.460 2.624 1.00 0.00 C ATOM 220 O TYR A 16 2.604 5.008 3.662 1.00 0.00 O ATOM 221 CB TYR A 16 3.720 2.151 2.033 1.00 0.00 C ATOM 222 CG TYR A 16 4.120 1.305 3.220 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.163 0.697 4.023 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.459 1.115 3.534 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.531 -0.077 5.107 1.00 0.00 C ATOM 226 CE2 TYR A 16 5.835 0.342 4.615 1.00 0.00 C ATOM 227 CZ TYR A 16 4.868 -0.252 5.398 1.00 0.00 C ATOM 228 OH TYR A 16 5.238 -1.022 6.477 1.00 0.00 O ATOM 0 H TYR A 16 1.870 2.294 0.425 1.00 0.00 H new ATOM 0 HA TYR A 16 1.923 2.672 3.117 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.509 1.494 1.189 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.566 2.776 1.747 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.116 0.831 3.797 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.219 1.579 2.923 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.776 -0.542 5.723 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.881 0.204 4.846 1.00 0.00 H new ATOM 0 HH TYR A 16 6.216 -1.045 6.543 1.00 0.00 H new ATOM 238 N LYS A 17 3.801 5.033 1.758 1.00 0.00 N ATOM 239 CA LYS A 17 4.339 6.374 1.974 1.00 0.00 C ATOM 240 C LYS A 17 3.246 7.382 2.325 1.00 0.00 C ATOM 241 O LYS A 17 3.512 8.398 2.966 1.00 0.00 O ATOM 242 CB LYS A 17 5.091 6.843 0.727 1.00 0.00 C ATOM 243 CG LYS A 17 4.234 6.856 -0.529 1.00 0.00 C ATOM 244 CD LYS A 17 4.890 7.659 -1.640 1.00 0.00 C ATOM 245 CE LYS A 17 4.277 7.339 -2.994 1.00 0.00 C ATOM 246 NZ LYS A 17 4.294 8.518 -3.905 1.00 0.00 N ATOM 0 H LYS A 17 4.116 4.589 0.896 1.00 0.00 H new ATOM 0 HA LYS A 17 5.023 6.318 2.821 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.480 7.846 0.903 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.950 6.192 0.564 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.066 5.834 -0.867 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.256 7.280 -0.300 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.783 8.724 -1.433 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.959 7.445 -1.663 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.824 6.516 -3.455 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.250 7.001 -2.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.867 8.258 -4.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.751 9.295 -3.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.276 8.825 -4.057 1.00 0.00 H new ATOM 260 N GLN A 18 2.020 7.103 1.897 1.00 0.00 N ATOM 261 CA GLN A 18 0.897 7.998 2.162 1.00 0.00 C ATOM 262 C GLN A 18 0.076 7.540 3.366 1.00 0.00 C ATOM 263 O GLN A 18 -0.997 8.082 3.626 1.00 0.00 O ATOM 264 CB GLN A 18 -0.006 8.077 0.933 1.00 0.00 C ATOM 265 CG GLN A 18 -0.369 9.498 0.529 1.00 0.00 C ATOM 266 CD GLN A 18 -1.071 10.261 1.636 1.00 0.00 C ATOM 267 OE1 GLN A 18 -2.064 9.794 2.193 1.00 0.00 O ATOM 268 NE2 GLN A 18 -0.559 11.442 1.957 1.00 0.00 N ATOM 0 H GLN A 18 1.778 6.266 1.366 1.00 0.00 H new ATOM 0 HA GLN A 18 1.308 8.982 2.388 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.491 7.587 0.096 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.922 7.520 1.130 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.537 10.033 0.243 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.012 9.468 -0.350 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.266 11.790 1.468 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.990 12.002 2.692 1.00 0.00 H new ATOM 277 N CYS A 19 0.565 6.540 4.090 1.00 0.00 N ATOM 278 CA CYS A 19 -0.163 6.032 5.244 1.00 0.00 C ATOM 279 C CYS A 19 0.780 5.471 6.308 1.00 0.00 C ATOM 280 O CYS A 19 0.950 6.066 7.372 1.00 0.00 O ATOM 281 CB CYS A 19 -1.159 4.965 4.793 1.00 0.00 C ATOM 282 SG CYS A 19 -2.643 4.858 5.821 1.00 0.00 S ATOM 0 H CYS A 19 1.451 6.071 3.901 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.702 6.863 5.698 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.456 5.172 3.765 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.661 3.996 4.791 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.425 3.929 5.358 1.00 0.00 H new ATOM 288 N HIS A 20 1.386 4.323 6.022 1.00 0.00 N ATOM 289 CA HIS A 20 2.302 3.689 6.966 1.00 0.00 C ATOM 290 C HIS A 20 3.753 4.023 6.636 1.00 0.00 C ATOM 291 O HIS A 20 4.502 4.492 7.494 1.00 0.00 O ATOM 292 CB HIS A 20 2.103 2.172 6.965 1.00 0.00 C ATOM 293 CG HIS A 20 1.088 1.701 7.959 1.00 0.00 C ATOM 294 ND1 HIS A 20 0.469 0.472 7.880 1.00 0.00 N ATOM 295 CD2 HIS A 20 0.585 2.304 9.060 1.00 0.00 C ATOM 296 CE1 HIS A 20 -0.373 0.340 8.890 1.00 0.00 C ATOM 297 NE2 HIS A 20 -0.320 1.439 9.622 1.00 0.00 N ATOM 0 H HIS A 20 1.261 3.813 5.147 1.00 0.00 H new ATOM 0 HA HIS A 20 2.079 4.078 7.959 1.00 0.00 H new ATOM 0 HB2 HIS A 20 1.798 1.855 5.968 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.057 1.688 7.175 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.635 -0.226 7.155 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.847 3.285 9.429 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.998 -0.519 9.084 1.00 0.00 H new