USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=5 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= -2.6 USER MOD Set 1.2: A 10 CYS SG : rot -101:sc= 0.219 USER MOD Set 1.3: A 12 SER OG : rot 98:sc= 0.21 USER MOD Set 1.4: A 19 CYS SG : rot -149:sc= 0.112 USER MOD Set 1.5: A 20 HIS : no HD1:sc= -2.96 K(o=-5,f=-3.8!) USER MOD Set 2.1: A 5 ASN : amide:sc= -0.188 X(o=-0.19,f=-0.64) USER MOD Set 2.2: A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 18 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 48 N ARG A 4 6.706 1.084 -1.294 1.00 0.00 N ATOM 49 CA ARG A 4 6.099 2.272 -0.709 1.00 0.00 C ATOM 50 C ARG A 4 5.068 2.912 -1.637 1.00 0.00 C ATOM 51 O ARG A 4 4.128 3.559 -1.178 1.00 0.00 O ATOM 52 CB ARG A 4 7.173 3.294 -0.355 1.00 0.00 C ATOM 53 CG ARG A 4 6.785 4.174 0.816 1.00 0.00 C ATOM 54 CD ARG A 4 7.958 5.013 1.289 1.00 0.00 C ATOM 55 NE ARG A 4 7.969 5.172 2.741 1.00 0.00 N ATOM 56 CZ ARG A 4 8.429 4.251 3.584 1.00 0.00 C ATOM 57 NH1 ARG A 4 8.912 3.102 3.126 1.00 0.00 N ATOM 58 NH2 ARG A 4 8.405 4.477 4.891 1.00 0.00 N ATOM 0 HA ARG A 4 5.580 1.953 0.195 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.101 2.772 -0.119 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.372 3.921 -1.224 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.962 4.827 0.526 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.425 3.553 1.636 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.890 4.546 0.969 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.915 5.995 0.817 1.00 0.00 H new ATOM 0 HE ARG A 4 7.603 6.040 3.132 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.932 2.921 2.122 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.263 2.400 3.778 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.034 5.357 5.250 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.758 3.771 5.537 1.00 0.00 H new ATOM 72 N ASN A 5 5.251 2.736 -2.940 1.00 0.00 N ATOM 73 CA ASN A 5 4.334 3.308 -3.920 1.00 0.00 C ATOM 74 C ASN A 5 3.111 2.416 -4.136 1.00 0.00 C ATOM 75 O ASN A 5 2.234 2.736 -4.939 1.00 0.00 O ATOM 76 CB ASN A 5 5.054 3.534 -5.252 1.00 0.00 C ATOM 77 CG ASN A 5 4.279 4.447 -6.179 1.00 0.00 C ATOM 78 OD1 ASN A 5 3.493 3.987 -7.008 1.00 0.00 O ATOM 79 ND2 ASN A 5 4.495 5.750 -6.046 1.00 0.00 N ATOM 0 H ASN A 5 6.023 2.204 -3.342 1.00 0.00 H new ATOM 0 HA ASN A 5 3.989 4.264 -3.528 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.038 3.964 -5.062 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.215 2.574 -5.743 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.001 6.412 -6.644 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.155 6.089 -5.346 1.00 0.00 H new ATOM 86 N ASP A 6 3.057 1.298 -3.418 1.00 0.00 N ATOM 87 CA ASP A 6 1.944 0.362 -3.534 1.00 0.00 C ATOM 88 C ASP A 6 0.990 0.516 -2.351 1.00 0.00 C ATOM 89 O ASP A 6 1.419 0.795 -1.231 1.00 0.00 O ATOM 90 CB ASP A 6 2.475 -1.074 -3.605 1.00 0.00 C ATOM 91 CG ASP A 6 1.373 -2.116 -3.551 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.886 -2.408 -2.438 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.997 -2.638 -4.621 1.00 0.00 O ATOM 0 H ASP A 6 3.773 1.018 -2.748 1.00 0.00 H new ATOM 0 HA ASP A 6 1.395 0.582 -4.449 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.043 -1.201 -4.527 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.167 -1.241 -2.779 1.00 0.00 H new ATOM 98 N PRO A 7 -0.323 0.332 -2.582 1.00 0.00 N ATOM 99 CA PRO A 7 -1.343 0.444 -1.538 1.00 0.00 C ATOM 100 C PRO A 7 -0.910 -0.208 -0.227 1.00 0.00 C ATOM 101 O PRO A 7 -0.641 -1.408 -0.179 1.00 0.00 O ATOM 102 CB PRO A 7 -2.560 -0.288 -2.132 1.00 0.00 C ATOM 103 CG PRO A 7 -2.120 -0.818 -3.463 1.00 0.00 C ATOM 104 CD PRO A 7 -0.928 -0.004 -3.873 1.00 0.00 C ATOM 0 HA PRO A 7 -1.545 1.484 -1.283 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.884 -1.098 -1.478 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.406 0.390 -2.243 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.863 -1.875 -3.394 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.920 -0.732 -4.198 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.246 -0.571 -4.507 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.216 0.887 -4.432 1.00 0.00 H new ATOM 112 N CYS A 8 -0.842 0.597 0.832 1.00 0.00 N ATOM 113 CA CYS A 8 -0.441 0.113 2.152 1.00 0.00 C ATOM 114 C CYS A 8 -1.102 -1.225 2.483 1.00 0.00 C ATOM 115 O CYS A 8 -2.300 -1.406 2.261 1.00 0.00 O ATOM 116 CB CYS A 8 -0.802 1.149 3.218 1.00 0.00 C ATOM 117 SG CYS A 8 -0.125 0.794 4.856 1.00 0.00 S ATOM 0 H CYS A 8 -1.061 1.593 0.801 1.00 0.00 H new ATOM 0 HA CYS A 8 0.638 -0.039 2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.445 2.127 2.894 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.888 1.214 3.292 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.005 0.143 5.557 1.00 0.00 H new ATOM 123 N PRO A 9 -0.329 -2.187 3.020 1.00 0.00 N ATOM 124 CA PRO A 9 -0.848 -3.513 3.378 1.00 0.00 C ATOM 125 C PRO A 9 -1.989 -3.442 4.390 1.00 0.00 C ATOM 126 O PRO A 9 -2.754 -4.395 4.539 1.00 0.00 O ATOM 127 CB PRO A 9 0.365 -4.231 3.987 1.00 0.00 C ATOM 128 CG PRO A 9 1.331 -3.150 4.330 1.00 0.00 C ATOM 129 CD PRO A 9 1.107 -2.065 3.318 1.00 0.00 C ATOM 0 HA PRO A 9 -1.268 -4.025 2.512 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.081 -4.800 4.872 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.800 -4.937 3.280 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.162 -2.782 5.342 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.357 -3.516 4.291 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.355 -1.082 3.718 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.718 -2.210 2.427 1.00 0.00 H new ATOM 137 N CYS A 10 -2.099 -2.313 5.086 1.00 0.00 N ATOM 138 CA CYS A 10 -3.149 -2.131 6.083 1.00 0.00 C ATOM 139 C CYS A 10 -4.531 -2.346 5.471 1.00 0.00 C ATOM 140 O CYS A 10 -5.472 -2.737 6.162 1.00 0.00 O ATOM 141 CB CYS A 10 -3.058 -0.735 6.703 1.00 0.00 C ATOM 142 SG CYS A 10 -3.399 0.614 5.548 1.00 0.00 S ATOM 0 H CYS A 10 -1.476 -1.513 4.978 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.004 -2.876 6.865 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.760 -0.673 7.534 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.060 -0.599 7.118 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.278 1.142 5.154 1.00 0.00 H new ATOM 148 N GLY A 11 -4.646 -2.090 4.170 1.00 0.00 N ATOM 149 CA GLY A 11 -5.917 -2.266 3.489 1.00 0.00 C ATOM 150 C GLY A 11 -6.840 -1.075 3.660 1.00 0.00 C ATOM 151 O GLY A 11 -8.061 -1.228 3.693 1.00 0.00 O ATOM 0 H GLY A 11 -3.883 -1.764 3.577 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.736 -2.431 2.427 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.409 -3.160 3.871 1.00 0.00 H new ATOM 155 N SER A 12 -6.256 0.113 3.768 1.00 0.00 N ATOM 156 CA SER A 12 -7.034 1.335 3.936 1.00 0.00 C ATOM 157 C SER A 12 -7.374 1.955 2.584 1.00 0.00 C ATOM 158 O SER A 12 -8.516 2.346 2.337 1.00 0.00 O ATOM 159 CB SER A 12 -6.263 2.342 4.791 1.00 0.00 C ATOM 160 OG SER A 12 -6.392 2.043 6.172 1.00 0.00 O ATOM 0 H SER A 12 -5.246 0.256 3.742 1.00 0.00 H new ATOM 0 HA SER A 12 -7.964 1.076 4.441 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.210 2.331 4.510 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.634 3.348 4.597 1.00 0.00 H new ATOM 0 HG SER A 12 -5.606 1.542 6.473 1.00 0.00 H new ATOM 166 N GLY A 13 -6.375 2.044 1.713 1.00 0.00 N ATOM 167 CA GLY A 13 -6.584 2.619 0.398 1.00 0.00 C ATOM 168 C GLY A 13 -5.427 3.497 -0.039 1.00 0.00 C ATOM 169 O GLY A 13 -5.165 3.642 -1.234 1.00 0.00 O ATOM 0 H GLY A 13 -5.423 1.727 1.895 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.723 1.818 -0.328 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.501 3.207 0.403 1.00 0.00 H new ATOM 173 N LYS A 14 -4.733 4.080 0.932 1.00 0.00 N ATOM 174 CA LYS A 14 -3.595 4.947 0.646 1.00 0.00 C ATOM 175 C LYS A 14 -2.306 4.138 0.569 1.00 0.00 C ATOM 176 O LYS A 14 -2.132 3.159 1.295 1.00 0.00 O ATOM 177 CB LYS A 14 -3.467 6.025 1.724 1.00 0.00 C ATOM 178 CG LYS A 14 -4.503 7.130 1.608 1.00 0.00 C ATOM 179 CD LYS A 14 -3.932 8.475 2.030 1.00 0.00 C ATOM 180 CE LYS A 14 -4.229 8.772 3.491 1.00 0.00 C ATOM 181 NZ LYS A 14 -3.756 10.126 3.889 1.00 0.00 N ATOM 0 H LYS A 14 -4.938 3.968 1.925 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.765 5.424 -0.319 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.555 5.558 2.705 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.471 6.465 1.669 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.858 7.191 0.579 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.365 6.888 2.229 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.854 8.481 1.868 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.353 9.262 1.405 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.302 8.696 3.666 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.750 8.021 4.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.977 10.290 4.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.728 10.190 3.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.232 10.845 3.307 1.00 0.00 H new ATOM 195 N LYS A 15 -1.400 4.553 -0.314 1.00 0.00 N ATOM 196 CA LYS A 15 -0.127 3.861 -0.475 1.00 0.00 C ATOM 197 C LYS A 15 0.655 3.868 0.834 1.00 0.00 C ATOM 198 O LYS A 15 0.308 4.588 1.771 1.00 0.00 O ATOM 199 CB LYS A 15 0.702 4.512 -1.585 1.00 0.00 C ATOM 200 CG LYS A 15 0.133 4.286 -2.978 1.00 0.00 C ATOM 201 CD LYS A 15 -0.513 5.546 -3.535 1.00 0.00 C ATOM 202 CE LYS A 15 -2.030 5.440 -3.540 1.00 0.00 C ATOM 203 NZ LYS A 15 -2.680 6.779 -3.556 1.00 0.00 N ATOM 0 H LYS A 15 -1.524 5.360 -0.925 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.334 2.828 -0.753 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.768 5.584 -1.397 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.718 4.119 -1.548 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.929 3.959 -3.647 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.604 3.484 -2.944 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.209 6.406 -2.938 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.156 5.721 -4.550 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.351 4.870 -4.412 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.358 4.888 -2.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.714 6.663 -3.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.394 7.314 -2.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.387 7.297 -4.409 1.00 0.00 H new ATOM 217 N TYR A 16 1.708 3.061 0.893 1.00 0.00 N ATOM 218 CA TYR A 16 2.539 2.967 2.090 1.00 0.00 C ATOM 219 C TYR A 16 2.902 4.351 2.625 1.00 0.00 C ATOM 220 O TYR A 16 2.438 4.754 3.692 1.00 0.00 O ATOM 221 CB TYR A 16 3.809 2.176 1.779 1.00 0.00 C ATOM 222 CG TYR A 16 4.321 1.346 2.934 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.445 0.703 3.801 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.686 1.206 3.156 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.915 -0.052 4.859 1.00 0.00 C ATOM 226 CE2 TYR A 16 6.162 0.452 4.211 1.00 0.00 C ATOM 227 CZ TYR A 16 5.273 -0.175 5.059 1.00 0.00 C ATOM 228 OH TYR A 16 5.745 -0.926 6.111 1.00 0.00 O ATOM 0 H TYR A 16 2.008 2.461 0.125 1.00 0.00 H new ATOM 0 HA TYR A 16 1.967 2.449 2.860 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.616 1.518 0.931 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.590 2.871 1.471 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.380 0.795 3.645 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.385 1.694 2.493 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.222 -0.543 5.526 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.226 0.354 4.371 1.00 0.00 H new ATOM 0 HH TYR A 16 6.725 -0.911 6.110 1.00 0.00 H new ATOM 238 N LYS A 17 3.734 5.075 1.881 1.00 0.00 N ATOM 239 CA LYS A 17 4.157 6.413 2.287 1.00 0.00 C ATOM 240 C LYS A 17 2.956 7.320 2.544 1.00 0.00 C ATOM 241 O LYS A 17 3.062 8.315 3.261 1.00 0.00 O ATOM 242 CB LYS A 17 5.059 7.036 1.218 1.00 0.00 C ATOM 243 CG LYS A 17 4.573 6.795 -0.205 1.00 0.00 C ATOM 244 CD LYS A 17 4.324 8.102 -0.940 1.00 0.00 C ATOM 245 CE LYS A 17 3.714 7.860 -2.312 1.00 0.00 C ATOM 246 NZ LYS A 17 4.740 7.891 -3.391 1.00 0.00 N ATOM 0 H LYS A 17 4.128 4.759 0.995 1.00 0.00 H new ATOM 0 HA LYS A 17 4.718 6.315 3.217 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.127 8.110 1.393 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.066 6.631 1.323 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.313 6.207 -0.748 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.654 6.209 -0.182 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.658 8.732 -0.350 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.263 8.645 -1.048 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.209 6.894 -2.319 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.956 8.617 -2.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.283 7.722 -4.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.205 8.821 -3.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.450 7.151 -3.216 1.00 0.00 H new ATOM 260 N GLN A 18 1.819 6.977 1.948 1.00 0.00 N ATOM 261 CA GLN A 18 0.603 7.766 2.110 1.00 0.00 C ATOM 262 C GLN A 18 -0.227 7.287 3.297 1.00 0.00 C ATOM 263 O GLN A 18 -1.346 7.755 3.502 1.00 0.00 O ATOM 264 CB GLN A 18 -0.245 7.686 0.843 1.00 0.00 C ATOM 265 CG GLN A 18 0.547 7.897 -0.438 1.00 0.00 C ATOM 266 CD GLN A 18 0.746 9.365 -0.764 1.00 0.00 C ATOM 267 OE1 GLN A 18 1.436 10.085 -0.042 1.00 0.00 O ATOM 268 NE2 GLN A 18 0.141 9.815 -1.857 1.00 0.00 N ATOM 0 H GLN A 18 1.714 6.158 1.349 1.00 0.00 H new ATOM 0 HA GLN A 18 0.905 8.797 2.295 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.731 6.711 0.803 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.036 8.434 0.898 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.520 7.414 -0.343 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.029 7.412 -1.265 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.421 9.182 -2.426 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.239 10.794 -2.128 1.00 0.00 H new ATOM 277 N CYS A 19 0.308 6.347 4.070 1.00 0.00 N ATOM 278 CA CYS A 19 -0.422 5.820 5.215 1.00 0.00 C ATOM 279 C CYS A 19 0.521 5.366 6.328 1.00 0.00 C ATOM 280 O CYS A 19 0.602 6.002 7.379 1.00 0.00 O ATOM 281 CB CYS A 19 -1.315 4.663 4.766 1.00 0.00 C ATOM 282 SG CYS A 19 -2.827 4.476 5.740 1.00 0.00 S ATOM 0 H CYS A 19 1.232 5.940 3.927 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.040 6.621 5.621 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.585 4.811 3.720 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.744 3.736 4.819 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.167 3.222 5.777 1.00 0.00 H new ATOM 288 N HIS A 20 1.224 4.260 6.101 1.00 0.00 N ATOM 289 CA HIS A 20 2.147 3.727 7.098 1.00 0.00 C ATOM 290 C HIS A 20 3.568 4.236 6.868 1.00 0.00 C ATOM 291 O HIS A 20 4.227 4.703 7.797 1.00 0.00 O ATOM 292 CB HIS A 20 2.132 2.198 7.072 1.00 0.00 C ATOM 293 CG HIS A 20 0.931 1.600 7.737 1.00 0.00 C ATOM 294 ND1 HIS A 20 0.965 0.401 8.416 1.00 0.00 N ATOM 295 CD2 HIS A 20 -0.345 2.044 7.825 1.00 0.00 C ATOM 296 CE1 HIS A 20 -0.238 0.132 8.891 1.00 0.00 C ATOM 297 NE2 HIS A 20 -1.050 1.114 8.547 1.00 0.00 N ATOM 0 H HIS A 20 1.173 3.717 5.239 1.00 0.00 H new ATOM 0 HA HIS A 20 1.815 4.074 8.077 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.170 1.860 6.036 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.032 1.826 7.562 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.735 2.959 7.405 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.511 -0.742 9.463 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -2.041 1.172 8.780 1.00 0.00 H new