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 12 SER OG : rot -173:sc= 0.773 USER MOD Set 1.2: A 19 CYS SG : rot -90:sc= 0.672 USER MOD Set 2.1: A 8 CYS SG : rot -35:sc= -2.65 USER MOD Set 2.2: A 10 CYS SG : rot -100:sc= 0.492 USER MOD Set 2.3: A 20 HIS : no HD1:sc= -1.79 K(o=-3.9,f=-2.1) USER MOD Single : A 5 ASN : amide:sc= -0.23 K(o=-0.23,f=-0.95) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -3.15 K(o=-3.1,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 48 N ARG A 4 6.561 1.083 -1.108 1.00 0.00 N ATOM 49 CA ARG A 4 5.682 2.152 -0.620 1.00 0.00 C ATOM 50 C ARG A 4 4.715 2.664 -1.690 1.00 0.00 C ATOM 51 O ARG A 4 3.605 3.086 -1.373 1.00 0.00 O ATOM 52 CB ARG A 4 6.499 3.325 -0.056 1.00 0.00 C ATOM 53 CG ARG A 4 7.895 3.473 -0.645 1.00 0.00 C ATOM 54 CD ARG A 4 8.895 3.907 0.414 1.00 0.00 C ATOM 55 NE ARG A 4 9.121 5.351 0.399 1.00 0.00 N ATOM 56 CZ ARG A 4 10.215 5.934 -0.097 1.00 0.00 C ATOM 57 NH1 ARG A 4 11.191 5.206 -0.631 1.00 0.00 N ATOM 58 NH2 ARG A 4 10.330 7.254 -0.060 1.00 0.00 N ATOM 0 HA ARG A 4 5.084 1.709 0.177 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.948 4.249 -0.228 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.587 3.202 1.024 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.211 2.525 -1.081 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.876 4.205 -1.453 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.533 3.607 1.398 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.841 3.391 0.251 1.00 0.00 H new ATOM 0 HE ARG A 4 8.397 5.952 0.793 1.00 0.00 H new ATOM 0 HH11 ARG A 4 11.109 4.190 -0.665 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.022 5.664 -1.007 1.00 0.00 H new ATOM 0 HH21 ARG A 4 9.585 7.820 0.346 1.00 0.00 H new ATOM 0 HH22 ARG A 4 11.164 7.704 -0.438 1.00 0.00 H new ATOM 72 N ASN A 5 5.132 2.624 -2.951 1.00 0.00 N ATOM 73 CA ASN A 5 4.285 3.086 -4.050 1.00 0.00 C ATOM 74 C ASN A 5 3.046 2.200 -4.222 1.00 0.00 C ATOM 75 O ASN A 5 2.171 2.500 -5.035 1.00 0.00 O ATOM 76 CB ASN A 5 5.084 3.119 -5.354 1.00 0.00 C ATOM 77 CG ASN A 5 4.314 3.766 -6.488 1.00 0.00 C ATOM 78 OD1 ASN A 5 3.500 4.663 -6.270 1.00 0.00 O ATOM 79 ND2 ASN A 5 4.567 3.311 -7.710 1.00 0.00 N ATOM 0 H ASN A 5 6.047 2.278 -3.239 1.00 0.00 H new ATOM 0 HA ASN A 5 3.947 4.093 -3.804 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.014 3.664 -5.193 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.355 2.102 -5.637 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.078 3.707 -8.513 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.250 2.566 -7.845 1.00 0.00 H new ATOM 86 N ASP A 6 2.976 1.111 -3.459 1.00 0.00 N ATOM 87 CA ASP A 6 1.849 0.190 -3.531 1.00 0.00 C ATOM 88 C ASP A 6 0.886 0.426 -2.370 1.00 0.00 C ATOM 89 O ASP A 6 1.307 0.760 -1.263 1.00 0.00 O ATOM 90 CB ASP A 6 2.355 -1.258 -3.507 1.00 0.00 C ATOM 91 CG ASP A 6 1.234 -2.278 -3.427 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.734 -2.523 -2.309 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.856 -2.827 -4.482 1.00 0.00 O ATOM 0 H ASP A 6 3.691 0.846 -2.782 1.00 0.00 H new ATOM 0 HA ASP A 6 1.315 0.368 -4.464 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.946 -1.445 -4.404 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.020 -1.390 -2.654 1.00 0.00 H new ATOM 98 N PRO A 7 -0.425 0.249 -2.605 1.00 0.00 N ATOM 99 CA PRO A 7 -1.448 0.436 -1.575 1.00 0.00 C ATOM 100 C PRO A 7 -1.078 -0.249 -0.263 1.00 0.00 C ATOM 101 O PRO A 7 -0.872 -1.462 -0.223 1.00 0.00 O ATOM 102 CB PRO A 7 -2.707 -0.206 -2.184 1.00 0.00 C ATOM 103 CG PRO A 7 -2.252 -0.886 -3.437 1.00 0.00 C ATOM 104 CD PRO A 7 -1.022 -0.153 -3.883 1.00 0.00 C ATOM 0 HA PRO A 7 -1.579 1.488 -1.322 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.156 -0.919 -1.493 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.464 0.547 -2.401 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.034 -1.938 -3.253 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.026 -0.851 -4.203 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.355 -0.791 -4.462 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.264 0.706 -4.508 1.00 0.00 H new ATOM 112 N CYS A 8 -0.990 0.543 0.806 1.00 0.00 N ATOM 113 CA CYS A 8 -0.640 0.033 2.134 1.00 0.00 C ATOM 114 C CYS A 8 -1.276 -1.333 2.398 1.00 0.00 C ATOM 115 O CYS A 8 -2.460 -1.537 2.130 1.00 0.00 O ATOM 116 CB CYS A 8 -1.085 1.029 3.208 1.00 0.00 C ATOM 117 SG CYS A 8 -0.338 0.751 4.831 1.00 0.00 S ATOM 0 H CYS A 8 -1.158 1.549 0.778 1.00 0.00 H new ATOM 0 HA CYS A 8 0.443 -0.088 2.171 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.840 2.038 2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.169 0.980 3.306 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.187 -0.525 5.026 1.00 0.00 H new ATOM 123 N PRO A 9 -0.495 -2.294 2.929 1.00 0.00 N ATOM 124 CA PRO A 9 -0.992 -3.643 3.225 1.00 0.00 C ATOM 125 C PRO A 9 -2.141 -3.640 4.230 1.00 0.00 C ATOM 126 O PRO A 9 -2.911 -4.597 4.304 1.00 0.00 O ATOM 127 CB PRO A 9 0.231 -4.363 3.812 1.00 0.00 C ATOM 128 CG PRO A 9 1.153 -3.274 4.243 1.00 0.00 C ATOM 129 CD PRO A 9 0.927 -2.143 3.282 1.00 0.00 C ATOM 0 HA PRO A 9 -1.398 -4.123 2.334 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.051 -4.997 4.653 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.702 -5.008 3.070 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.942 -2.965 5.267 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.191 -3.607 4.218 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.129 -1.175 3.741 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.572 -2.221 2.407 1.00 0.00 H new ATOM 137 N CYS A 10 -2.253 -2.561 4.999 1.00 0.00 N ATOM 138 CA CYS A 10 -3.312 -2.444 5.996 1.00 0.00 C ATOM 139 C CYS A 10 -4.689 -2.554 5.345 1.00 0.00 C ATOM 140 O CYS A 10 -5.633 -3.062 5.949 1.00 0.00 O ATOM 141 CB CYS A 10 -3.192 -1.115 6.748 1.00 0.00 C ATOM 142 SG CYS A 10 -3.537 0.345 5.736 1.00 0.00 S ATOM 0 H CYS A 10 -1.626 -1.758 4.951 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.200 -3.264 6.705 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.878 -1.127 7.595 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.185 -1.031 7.155 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.417 0.890 5.364 1.00 0.00 H new ATOM 148 N GLY A 11 -4.792 -2.076 4.109 1.00 0.00 N ATOM 149 CA GLY A 11 -6.056 -2.129 3.396 1.00 0.00 C ATOM 150 C GLY A 11 -6.921 -0.911 3.655 1.00 0.00 C ATOM 151 O GLY A 11 -8.146 -1.015 3.725 1.00 0.00 O ATOM 0 H GLY A 11 -4.024 -1.653 3.588 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.863 -2.212 2.327 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.599 -3.026 3.693 1.00 0.00 H new ATOM 155 N SER A 12 -6.283 0.245 3.799 1.00 0.00 N ATOM 156 CA SER A 12 -7.002 1.489 4.052 1.00 0.00 C ATOM 157 C SER A 12 -7.366 2.183 2.744 1.00 0.00 C ATOM 158 O SER A 12 -8.457 2.737 2.607 1.00 0.00 O ATOM 159 CB SER A 12 -6.156 2.423 4.920 1.00 0.00 C ATOM 160 OG SER A 12 -5.049 2.931 4.194 1.00 0.00 O ATOM 0 H SER A 12 -5.270 0.347 3.745 1.00 0.00 H new ATOM 0 HA SER A 12 -7.923 1.246 4.582 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.771 3.249 5.277 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.802 1.886 5.800 1.00 0.00 H new ATOM 0 HG SER A 12 -4.461 3.429 4.800 1.00 0.00 H new ATOM 166 N GLY A 13 -6.445 2.151 1.787 1.00 0.00 N ATOM 167 CA GLY A 13 -6.686 2.784 0.503 1.00 0.00 C ATOM 168 C GLY A 13 -5.518 3.636 0.049 1.00 0.00 C ATOM 169 O GLY A 13 -5.307 3.826 -1.149 1.00 0.00 O ATOM 0 H GLY A 13 -5.536 1.698 1.877 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.885 2.017 -0.245 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.580 3.404 0.569 1.00 0.00 H new ATOM 173 N LYS A 14 -4.758 4.151 1.009 1.00 0.00 N ATOM 174 CA LYS A 14 -3.604 4.989 0.704 1.00 0.00 C ATOM 175 C LYS A 14 -2.322 4.163 0.686 1.00 0.00 C ATOM 176 O LYS A 14 -2.162 3.231 1.474 1.00 0.00 O ATOM 177 CB LYS A 14 -3.483 6.118 1.729 1.00 0.00 C ATOM 178 CG LYS A 14 -4.650 7.093 1.700 1.00 0.00 C ATOM 179 CD LYS A 14 -5.513 6.971 2.947 1.00 0.00 C ATOM 180 CE LYS A 14 -6.685 7.938 2.912 1.00 0.00 C ATOM 181 NZ LYS A 14 -7.963 7.250 2.575 1.00 0.00 N ATOM 0 H LYS A 14 -4.920 4.003 2.005 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.751 5.421 -0.286 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.406 5.685 2.727 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.558 6.665 1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.272 8.112 1.617 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.259 6.906 0.816 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.885 5.950 3.034 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.906 7.166 3.831 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.781 8.428 3.881 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.489 8.720 2.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.738 7.944 2.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.881 6.804 1.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.164 6.521 3.289 1.00 0.00 H new ATOM 195 N LYS A 15 -1.410 4.513 -0.216 1.00 0.00 N ATOM 196 CA LYS A 15 -0.142 3.803 -0.335 1.00 0.00 C ATOM 197 C LYS A 15 0.649 3.885 0.967 1.00 0.00 C ATOM 198 O LYS A 15 0.366 4.721 1.825 1.00 0.00 O ATOM 199 CB LYS A 15 0.682 4.381 -1.487 1.00 0.00 C ATOM 200 CG LYS A 15 0.228 3.902 -2.857 1.00 0.00 C ATOM 201 CD LYS A 15 -0.071 5.069 -3.787 1.00 0.00 C ATOM 202 CE LYS A 15 -1.514 5.531 -3.656 1.00 0.00 C ATOM 203 NZ LYS A 15 -2.167 5.702 -4.984 1.00 0.00 N ATOM 0 H LYS A 15 -1.526 5.283 -0.874 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.356 2.755 -0.543 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.625 5.469 -1.454 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.729 4.112 -1.345 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.001 3.273 -3.298 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.663 3.283 -2.750 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.599 5.898 -3.560 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.125 4.774 -4.818 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.075 4.806 -3.067 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.545 6.475 -3.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.149 6.018 -4.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.647 6.413 -5.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.161 4.795 -5.493 1.00 0.00 H new ATOM 217 N TYR A 16 1.641 3.009 1.110 1.00 0.00 N ATOM 218 CA TYR A 16 2.478 2.977 2.308 1.00 0.00 C ATOM 219 C TYR A 16 2.935 4.379 2.703 1.00 0.00 C ATOM 220 O TYR A 16 2.571 4.887 3.763 1.00 0.00 O ATOM 221 CB TYR A 16 3.694 2.086 2.063 1.00 0.00 C ATOM 222 CG TYR A 16 4.103 1.253 3.257 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.154 0.614 4.044 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.444 1.107 3.595 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.528 -0.147 5.135 1.00 0.00 C ATOM 226 CE2 TYR A 16 5.825 0.347 4.684 1.00 0.00 C ATOM 227 CZ TYR A 16 4.864 -0.277 5.451 1.00 0.00 C ATOM 228 OH TYR A 16 5.241 -1.034 6.536 1.00 0.00 O ATOM 0 H TYR A 16 1.886 2.310 0.409 1.00 0.00 H new ATOM 0 HA TYR A 16 1.884 2.572 3.127 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.480 1.421 1.226 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.535 2.712 1.766 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.107 0.713 3.799 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.199 1.595 2.997 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.778 -0.638 5.737 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.871 0.242 4.933 1.00 0.00 H new ATOM 0 HH TYR A 16 6.217 -1.023 6.619 1.00 0.00 H new ATOM 238 N LYS A 17 3.734 4.998 1.840 1.00 0.00 N ATOM 239 CA LYS A 17 4.247 6.342 2.090 1.00 0.00 C ATOM 240 C LYS A 17 3.114 7.319 2.399 1.00 0.00 C ATOM 241 O LYS A 17 3.319 8.329 3.071 1.00 0.00 O ATOM 242 CB LYS A 17 5.042 6.835 0.878 1.00 0.00 C ATOM 243 CG LYS A 17 4.183 7.079 -0.354 1.00 0.00 C ATOM 244 CD LYS A 17 4.759 6.397 -1.584 1.00 0.00 C ATOM 245 CE LYS A 17 6.165 6.889 -1.888 1.00 0.00 C ATOM 246 NZ LYS A 17 6.407 7.009 -3.352 1.00 0.00 N ATOM 0 H LYS A 17 4.042 4.589 0.958 1.00 0.00 H new ATOM 0 HA LYS A 17 4.903 6.295 2.959 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.555 7.760 1.142 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.811 6.102 0.635 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.173 6.710 -0.173 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.103 8.151 -0.536 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.776 5.318 -1.429 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.113 6.586 -2.442 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.321 7.858 -1.414 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.892 6.202 -1.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.377 7.347 -3.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.283 6.079 -3.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.730 7.684 -3.761 1.00 0.00 H new ATOM 260 N GLN A 18 1.922 7.013 1.896 1.00 0.00 N ATOM 261 CA GLN A 18 0.759 7.867 2.110 1.00 0.00 C ATOM 262 C GLN A 18 -0.062 7.408 3.312 1.00 0.00 C ATOM 263 O GLN A 18 -1.143 7.941 3.566 1.00 0.00 O ATOM 264 CB GLN A 18 -0.132 7.867 0.868 1.00 0.00 C ATOM 265 CG GLN A 18 0.638 7.970 -0.439 1.00 0.00 C ATOM 266 CD GLN A 18 -0.276 8.057 -1.646 1.00 0.00 C ATOM 267 OE1 GLN A 18 -1.500 8.074 -1.512 1.00 0.00 O ATOM 268 NE2 GLN A 18 0.315 8.112 -2.834 1.00 0.00 N ATOM 0 H GLN A 18 1.736 6.180 1.337 1.00 0.00 H new ATOM 0 HA GLN A 18 1.127 8.874 2.305 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.726 6.953 0.858 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.831 8.701 0.934 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.281 8.850 -0.410 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.290 7.102 -0.542 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.333 8.095 -2.899 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.249 8.171 -3.682 1.00 0.00 H new ATOM 277 N CYS A 19 0.436 6.416 4.043 1.00 0.00 N ATOM 278 CA CYS A 19 -0.289 5.905 5.198 1.00 0.00 C ATOM 279 C CYS A 19 0.658 5.364 6.266 1.00 0.00 C ATOM 280 O CYS A 19 0.796 5.953 7.338 1.00 0.00 O ATOM 281 CB CYS A 19 -1.265 4.814 4.755 1.00 0.00 C ATOM 282 SG CYS A 19 -2.752 4.693 5.776 1.00 0.00 S ATOM 0 H CYS A 19 1.327 5.956 3.859 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.843 6.733 5.640 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.561 5.003 3.723 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.750 3.854 4.768 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.541 3.862 6.753 1.00 0.00 H new ATOM 288 N HIS A 20 1.302 4.238 5.975 1.00 0.00 N ATOM 289 CA HIS A 20 2.225 3.621 6.923 1.00 0.00 C ATOM 290 C HIS A 20 3.671 3.978 6.598 1.00 0.00 C ATOM 291 O HIS A 20 4.372 4.572 7.418 1.00 0.00 O ATOM 292 CB HIS A 20 2.052 2.103 6.922 1.00 0.00 C ATOM 293 CG HIS A 20 0.833 1.639 7.657 1.00 0.00 C ATOM 294 ND1 HIS A 20 0.802 0.483 8.409 1.00 0.00 N ATOM 295 CD2 HIS A 20 -0.404 2.180 7.754 1.00 0.00 C ATOM 296 CE1 HIS A 20 -0.401 0.334 8.935 1.00 0.00 C ATOM 297 NE2 HIS A 20 -1.151 1.351 8.553 1.00 0.00 N ATOM 0 H HIS A 20 1.203 3.735 5.093 1.00 0.00 H new ATOM 0 HA HIS A 20 1.992 4.008 7.915 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.000 1.752 5.891 1.00 0.00 H new ATOM 0 HB3 HIS A 20 2.933 1.645 7.371 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.741 3.095 7.289 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.717 -0.481 9.569 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -2.127 1.497 8.810 1.00 0.00 H new