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 15 LYS NZ :NH3+ -144:sc= 0 (180deg=0) USER MOD Set 1.2: A 18 GLN : amide:sc= -3.07 K(o=-3.1,f=-4.2!) USER MOD Set 2.1: A 8 CYS SG : rot -101:sc= -2.17! USER MOD Set 2.2: A 10 CYS SG : rot -104:sc= 0.545! USER MOD Set 2.3: A 12 SER OG : rot -179:sc= 0.98 USER MOD Set 2.4: A 19 CYS SG : rot -139:sc= 1.24 USER MOD Set 2.5: A 20 HIS : no HD1:sc= -1.58 X(o=-0.99,f=-1) USER MOD Single : A 5 ASN : amide:sc= -0.079 X(o=-0.079,f=-0.082) USER MOD Single : A 14 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 ----------------------------------------------------------------- ATOM 48 N ARG A 4 6.782 1.044 -1.099 1.00 0.00 N ATOM 49 CA ARG A 4 6.197 2.218 -0.463 1.00 0.00 C ATOM 50 C ARG A 4 5.184 2.917 -1.367 1.00 0.00 C ATOM 51 O ARG A 4 4.250 3.557 -0.885 1.00 0.00 O ATOM 52 CB ARG A 4 7.295 3.200 -0.061 1.00 0.00 C ATOM 53 CG ARG A 4 6.925 4.049 1.141 1.00 0.00 C ATOM 54 CD ARG A 4 8.147 4.727 1.741 1.00 0.00 C ATOM 55 NE ARG A 4 7.842 5.389 3.009 1.00 0.00 N ATOM 56 CZ ARG A 4 7.504 6.672 3.118 1.00 0.00 C ATOM 57 NH1 ARG A 4 7.414 7.441 2.040 1.00 0.00 N ATOM 58 NH2 ARG A 4 7.252 7.189 4.313 1.00 0.00 N ATOM 0 HA ARG A 4 5.666 1.875 0.425 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.207 2.645 0.161 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.517 3.853 -0.905 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.197 4.804 0.844 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.447 3.425 1.896 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.931 3.986 1.899 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.538 5.460 1.035 1.00 0.00 H new ATOM 0 HE ARG A 4 7.891 4.833 3.863 1.00 0.00 H new ATOM 0 HH11 ARG A 4 7.605 7.050 1.117 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.154 8.423 2.134 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.317 6.604 5.146 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.993 8.172 4.399 1.00 0.00 H new ATOM 72 N ASN A 5 5.375 2.800 -2.676 1.00 0.00 N ATOM 73 CA ASN A 5 4.475 3.433 -3.635 1.00 0.00 C ATOM 74 C ASN A 5 3.260 2.551 -3.934 1.00 0.00 C ATOM 75 O ASN A 5 2.401 2.919 -4.736 1.00 0.00 O ATOM 76 CB ASN A 5 5.221 3.749 -4.933 1.00 0.00 C ATOM 77 CG ASN A 5 4.505 4.791 -5.771 1.00 0.00 C ATOM 78 OD1 ASN A 5 4.356 5.941 -5.358 1.00 0.00 O ATOM 79 ND2 ASN A 5 4.058 4.391 -6.955 1.00 0.00 N ATOM 0 H ASN A 5 6.141 2.275 -3.097 1.00 0.00 H new ATOM 0 HA ASN A 5 4.116 4.361 -3.189 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.224 4.104 -4.696 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.336 2.835 -5.515 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.568 5.047 -7.563 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.204 3.428 -7.256 1.00 0.00 H new ATOM 86 N ASP A 6 3.196 1.388 -3.292 1.00 0.00 N ATOM 87 CA ASP A 6 2.093 0.455 -3.493 1.00 0.00 C ATOM 88 C ASP A 6 1.084 0.557 -2.350 1.00 0.00 C ATOM 89 O ASP A 6 1.460 0.792 -1.201 1.00 0.00 O ATOM 90 CB ASP A 6 2.632 -0.976 -3.597 1.00 0.00 C ATOM 91 CG ASP A 6 1.534 -2.023 -3.628 1.00 0.00 C ATOM 92 OD1 ASP A 6 1.029 -2.386 -2.545 1.00 0.00 O ATOM 93 OD2 ASP A 6 1.180 -2.479 -4.736 1.00 0.00 O ATOM 0 H ASP A 6 3.899 1.069 -2.625 1.00 0.00 H new ATOM 0 HA ASP A 6 1.585 0.713 -4.422 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.237 -1.066 -4.499 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.290 -1.173 -2.751 1.00 0.00 H new ATOM 98 N PRO A 7 -0.217 0.377 -2.649 1.00 0.00 N ATOM 99 CA PRO A 7 -1.285 0.443 -1.650 1.00 0.00 C ATOM 100 C PRO A 7 -0.897 -0.230 -0.335 1.00 0.00 C ATOM 101 O PRO A 7 -0.614 -1.427 -0.298 1.00 0.00 O ATOM 102 CB PRO A 7 -2.455 -0.304 -2.315 1.00 0.00 C ATOM 103 CG PRO A 7 -1.964 -0.747 -3.661 1.00 0.00 C ATOM 104 CD PRO A 7 -0.760 0.094 -3.978 1.00 0.00 C ATOM 0 HA PRO A 7 -1.522 1.472 -1.381 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.762 -1.159 -1.713 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.325 0.346 -2.413 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.705 -1.806 -3.649 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.738 -0.617 -4.418 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.045 -0.440 -4.604 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.030 1.007 -4.509 1.00 0.00 H new ATOM 112 N CYS A 8 -0.883 0.557 0.740 1.00 0.00 N ATOM 113 CA CYS A 8 -0.528 0.057 2.068 1.00 0.00 C ATOM 114 C CYS A 8 -1.186 -1.295 2.351 1.00 0.00 C ATOM 115 O CYS A 8 -2.374 -1.482 2.090 1.00 0.00 O ATOM 116 CB CYS A 8 -0.944 1.072 3.136 1.00 0.00 C ATOM 117 SG CYS A 8 -0.290 0.724 4.785 1.00 0.00 S ATOM 0 H CYS A 8 -1.115 1.550 0.717 1.00 0.00 H new ATOM 0 HA CYS A 8 0.553 -0.082 2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.612 2.063 2.828 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.032 1.102 3.188 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.214 0.167 5.510 1.00 0.00 H new ATOM 123 N PRO A 9 -0.417 -2.261 2.890 1.00 0.00 N ATOM 124 CA PRO A 9 -0.933 -3.600 3.203 1.00 0.00 C ATOM 125 C PRO A 9 -2.008 -3.581 4.287 1.00 0.00 C ATOM 126 O PRO A 9 -2.752 -4.549 4.449 1.00 0.00 O ATOM 127 CB PRO A 9 0.305 -4.360 3.695 1.00 0.00 C ATOM 128 CG PRO A 9 1.253 -3.301 4.138 1.00 0.00 C ATOM 129 CD PRO A 9 1.011 -2.129 3.231 1.00 0.00 C ATOM 0 HA PRO A 9 -1.414 -4.054 2.337 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.055 -5.034 4.514 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.736 -4.969 2.901 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.079 -3.032 5.180 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.285 -3.645 4.066 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.221 -1.183 3.730 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.643 -2.168 2.344 1.00 0.00 H new ATOM 137 N CYS A 10 -2.086 -2.481 5.032 1.00 0.00 N ATOM 138 CA CYS A 10 -3.072 -2.352 6.100 1.00 0.00 C ATOM 139 C CYS A 10 -4.490 -2.550 5.567 1.00 0.00 C ATOM 140 O CYS A 10 -5.371 -3.028 6.281 1.00 0.00 O ATOM 141 CB CYS A 10 -2.951 -0.985 6.779 1.00 0.00 C ATOM 142 SG CYS A 10 -3.476 0.408 5.751 1.00 0.00 S ATOM 0 H CYS A 10 -1.480 -1.669 4.916 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.872 -3.131 6.836 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.547 -0.992 7.692 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.914 -0.831 7.076 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.429 1.040 5.309 1.00 0.00 H new ATOM 148 N GLY A 11 -4.700 -2.185 4.306 1.00 0.00 N ATOM 149 CA GLY A 11 -6.011 -2.333 3.700 1.00 0.00 C ATOM 150 C GLY A 11 -6.879 -1.102 3.877 1.00 0.00 C ATOM 151 O GLY A 11 -8.100 -1.206 3.984 1.00 0.00 O ATOM 0 H GLY A 11 -3.987 -1.790 3.693 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.894 -2.540 2.636 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.515 -3.194 4.139 1.00 0.00 H new ATOM 155 N SER A 12 -6.247 0.067 3.906 1.00 0.00 N ATOM 156 CA SER A 12 -6.972 1.323 4.070 1.00 0.00 C ATOM 157 C SER A 12 -7.371 1.900 2.717 1.00 0.00 C ATOM 158 O SER A 12 -8.556 2.066 2.425 1.00 0.00 O ATOM 159 CB SER A 12 -6.119 2.333 4.838 1.00 0.00 C ATOM 160 OG SER A 12 -5.043 2.803 4.044 1.00 0.00 O ATOM 0 H SER A 12 -5.236 0.171 3.818 1.00 0.00 H new ATOM 0 HA SER A 12 -7.879 1.119 4.639 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.739 3.174 5.150 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.730 1.870 5.745 1.00 0.00 H new ATOM 0 HG SER A 12 -4.502 3.432 4.566 1.00 0.00 H new ATOM 166 N GLY A 13 -6.374 2.207 1.893 1.00 0.00 N ATOM 167 CA GLY A 13 -6.641 2.762 0.579 1.00 0.00 C ATOM 168 C GLY A 13 -5.493 3.606 0.060 1.00 0.00 C ATOM 169 O GLY A 13 -5.299 3.722 -1.150 1.00 0.00 O ATOM 0 H GLY A 13 -5.386 2.081 2.112 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.836 1.950 -0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.544 3.370 0.622 1.00 0.00 H new ATOM 173 N LYS A 14 -4.732 4.195 0.975 1.00 0.00 N ATOM 174 CA LYS A 14 -3.598 5.031 0.603 1.00 0.00 C ATOM 175 C LYS A 14 -2.302 4.227 0.607 1.00 0.00 C ATOM 176 O LYS A 14 -2.090 3.378 1.474 1.00 0.00 O ATOM 177 CB LYS A 14 -3.476 6.220 1.558 1.00 0.00 C ATOM 178 CG LYS A 14 -4.793 6.935 1.810 1.00 0.00 C ATOM 179 CD LYS A 14 -4.786 7.661 3.146 1.00 0.00 C ATOM 180 CE LYS A 14 -5.445 6.830 4.234 1.00 0.00 C ATOM 181 NZ LYS A 14 -6.930 6.890 4.156 1.00 0.00 N ATOM 0 H LYS A 14 -4.880 4.109 1.980 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.771 5.402 -0.407 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.073 5.872 2.509 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.758 6.931 1.149 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.980 7.649 1.008 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.610 6.213 1.791 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.759 7.889 3.432 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.308 8.613 3.047 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.119 5.794 4.147 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.118 7.186 5.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.341 6.310 4.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.244 7.876 4.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.244 6.526 3.234 1.00 0.00 H new ATOM 195 N LYS A 15 -1.439 4.499 -0.366 1.00 0.00 N ATOM 196 CA LYS A 15 -0.162 3.799 -0.475 1.00 0.00 C ATOM 197 C LYS A 15 0.637 3.907 0.820 1.00 0.00 C ATOM 198 O LYS A 15 0.334 4.729 1.685 1.00 0.00 O ATOM 199 CB LYS A 15 0.658 4.349 -1.646 1.00 0.00 C ATOM 200 CG LYS A 15 0.608 5.864 -1.778 1.00 0.00 C ATOM 201 CD LYS A 15 0.114 6.291 -3.151 1.00 0.00 C ATOM 202 CE LYS A 15 -1.403 6.361 -3.203 1.00 0.00 C ATOM 203 NZ LYS A 15 -1.883 7.249 -4.298 1.00 0.00 N ATOM 0 H LYS A 15 -1.599 5.199 -1.091 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.376 2.746 -0.659 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.696 4.039 -1.527 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.296 3.902 -2.572 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.048 6.275 -1.011 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.601 6.278 -1.603 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.533 7.266 -3.402 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.472 5.587 -3.902 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.808 5.359 -3.345 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.782 6.725 -2.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.737 7.754 -3.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.141 7.938 -4.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.106 6.676 -5.137 1.00 0.00 H new ATOM 217 N TYR A 16 1.658 3.063 0.947 1.00 0.00 N ATOM 218 CA TYR A 16 2.511 3.043 2.132 1.00 0.00 C ATOM 219 C TYR A 16 2.908 4.454 2.571 1.00 0.00 C ATOM 220 O TYR A 16 2.618 4.869 3.693 1.00 0.00 O ATOM 221 CB TYR A 16 3.767 2.215 1.847 1.00 0.00 C ATOM 222 CG TYR A 16 4.198 1.317 2.986 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.265 0.683 3.798 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.547 1.103 3.248 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.662 -0.135 4.839 1.00 0.00 C ATOM 226 CE2 TYR A 16 5.952 0.286 4.286 1.00 0.00 C ATOM 227 CZ TYR A 16 5.006 -0.329 5.079 1.00 0.00 C ATOM 228 OH TYR A 16 5.405 -1.143 6.115 1.00 0.00 O ATOM 0 H TYR A 16 1.916 2.378 0.237 1.00 0.00 H new ATOM 0 HA TYR A 16 1.944 2.591 2.946 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.589 1.601 0.964 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.586 2.892 1.605 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.212 0.832 3.612 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.291 1.584 2.630 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.924 -0.619 5.461 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.004 0.130 4.475 1.00 0.00 H new ATOM 0 HH TYR A 16 6.384 -1.175 6.148 1.00 0.00 H new ATOM 238 N LYS A 17 3.580 5.180 1.686 1.00 0.00 N ATOM 239 CA LYS A 17 4.027 6.539 1.986 1.00 0.00 C ATOM 240 C LYS A 17 2.862 7.432 2.412 1.00 0.00 C ATOM 241 O LYS A 17 3.022 8.314 3.255 1.00 0.00 O ATOM 242 CB LYS A 17 4.724 7.146 0.767 1.00 0.00 C ATOM 243 CG LYS A 17 3.962 6.941 -0.534 1.00 0.00 C ATOM 244 CD LYS A 17 3.532 8.267 -1.145 1.00 0.00 C ATOM 245 CE LYS A 17 4.729 9.150 -1.464 1.00 0.00 C ATOM 246 NZ LYS A 17 4.865 9.392 -2.927 1.00 0.00 N ATOM 0 H LYS A 17 3.829 4.852 0.753 1.00 0.00 H new ATOM 0 HA LYS A 17 4.730 6.480 2.817 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.863 8.214 0.933 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.717 6.707 0.670 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.589 6.399 -1.242 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.083 6.323 -0.349 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.963 8.081 -2.056 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.868 8.788 -0.455 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.625 10.104 -0.946 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.638 8.680 -1.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.692 9.998 -3.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.990 8.484 -3.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.009 9.863 -3.282 1.00 0.00 H new ATOM 260 N GLN A 18 1.696 7.205 1.817 1.00 0.00 N ATOM 261 CA GLN A 18 0.510 7.999 2.128 1.00 0.00 C ATOM 262 C GLN A 18 -0.297 7.389 3.264 1.00 0.00 C ATOM 263 O GLN A 18 -1.442 7.780 3.493 1.00 0.00 O ATOM 264 CB GLN A 18 -0.384 8.105 0.897 1.00 0.00 C ATOM 265 CG GLN A 18 0.317 8.690 -0.318 1.00 0.00 C ATOM 266 CD GLN A 18 -0.634 8.958 -1.468 1.00 0.00 C ATOM 267 OE1 GLN A 18 -1.845 8.778 -1.341 1.00 0.00 O ATOM 268 NE2 GLN A 18 -0.087 9.391 -2.597 1.00 0.00 N ATOM 0 H GLN A 18 1.545 6.479 1.117 1.00 0.00 H new ATOM 0 HA GLN A 18 0.854 8.986 2.436 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.761 7.113 0.646 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.249 8.723 1.139 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.810 9.620 -0.035 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.096 8.003 -0.649 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.922 9.526 -2.656 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.676 9.589 -3.406 1.00 0.00 H new ATOM 277 N CYS A 19 0.277 6.420 3.961 1.00 0.00 N ATOM 278 CA CYS A 19 -0.435 5.768 5.047 1.00 0.00 C ATOM 279 C CYS A 19 0.526 5.263 6.117 1.00 0.00 C ATOM 280 O CYS A 19 0.576 5.803 7.223 1.00 0.00 O ATOM 281 CB CYS A 19 -1.271 4.623 4.479 1.00 0.00 C ATOM 282 SG CYS A 19 -2.787 4.285 5.406 1.00 0.00 S ATOM 0 H CYS A 19 1.222 6.072 3.797 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.093 6.494 5.526 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.533 4.856 3.447 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.662 3.719 4.457 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.957 3.000 5.507 1.00 0.00 H new ATOM 288 N HIS A 20 1.293 4.232 5.784 1.00 0.00 N ATOM 289 CA HIS A 20 2.254 3.667 6.720 1.00 0.00 C ATOM 290 C HIS A 20 3.659 4.186 6.422 1.00 0.00 C ATOM 291 O HIS A 20 4.100 5.167 7.018 1.00 0.00 O ATOM 292 CB HIS A 20 2.223 2.138 6.663 1.00 0.00 C ATOM 293 CG HIS A 20 1.143 1.531 7.501 1.00 0.00 C ATOM 294 ND1 HIS A 20 1.220 0.257 8.023 1.00 0.00 N ATOM 295 CD2 HIS A 20 -0.049 2.030 7.909 1.00 0.00 C ATOM 296 CE1 HIS A 20 0.123 -0.002 8.713 1.00 0.00 C ATOM 297 NE2 HIS A 20 -0.662 1.057 8.660 1.00 0.00 N ATOM 0 H HIS A 20 1.268 3.772 4.874 1.00 0.00 H new ATOM 0 HA HIS A 20 1.978 3.979 7.727 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.089 1.824 5.628 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.188 1.751 6.991 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.443 3.010 7.685 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.094 -0.924 9.232 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -1.576 1.140 9.105 1.00 0.00 H new