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 8 CYS SG : rot -100:sc= -1.76 USER MOD Set 1.2: A 10 CYS SG : rot -107:sc= 2.12 USER MOD Set 1.3: A 12 SER OG : rot -75:sc= 2.09 USER MOD Set 1.4: A 19 CYS SG : rot 161:sc= 0.964 USER MOD Set 1.5: A 20 HIS : no HE2:sc= -2.65 K(o=0.76,f=-1.6!) USER MOD Single : A 5 ASN : amide:sc= -0.0257 X(o=-0.026,f=-0.14) 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+ 166:sc= -0.211 (180deg=-0.438) USER MOD Single : A 18 GLN : amide:sc= -0.0028 K(o=-0.0028,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 48 N ARG A 4 6.541 0.968 -1.210 1.00 0.00 N ATOM 49 CA ARG A 4 5.651 2.037 -0.738 1.00 0.00 C ATOM 50 C ARG A 4 4.675 2.514 -1.816 1.00 0.00 C ATOM 51 O ARG A 4 3.532 2.854 -1.517 1.00 0.00 O ATOM 52 CB ARG A 4 6.457 3.229 -0.207 1.00 0.00 C ATOM 53 CG ARG A 4 7.844 3.382 -0.815 1.00 0.00 C ATOM 54 CD ARG A 4 8.838 3.891 0.213 1.00 0.00 C ATOM 55 NE ARG A 4 10.218 3.789 -0.256 1.00 0.00 N ATOM 56 CZ ARG A 4 10.930 2.664 -0.228 1.00 0.00 C ATOM 57 NH1 ARG A 4 10.396 1.543 0.240 1.00 0.00 N ATOM 58 NH2 ARG A 4 12.180 2.661 -0.672 1.00 0.00 N ATOM 0 HA ARG A 4 5.062 1.606 0.072 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.892 4.143 -0.391 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.558 3.129 0.874 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.181 2.422 -1.207 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.801 4.073 -1.657 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.613 4.931 0.450 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.727 3.322 1.136 1.00 0.00 H new ATOM 0 HE ARG A 4 10.662 4.629 -0.627 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.435 1.540 0.581 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.947 0.685 0.259 1.00 0.00 H new ATOM 0 HH21 ARG A 4 12.595 3.520 -1.034 1.00 0.00 H new ATOM 0 HH22 ARG A 4 12.727 1.800 -0.651 1.00 0.00 H new ATOM 72 N ASN A 5 5.126 2.536 -3.065 1.00 0.00 N ATOM 73 CA ASN A 5 4.283 2.972 -4.177 1.00 0.00 C ATOM 74 C ASN A 5 3.006 2.133 -4.284 1.00 0.00 C ATOM 75 O ASN A 5 2.073 2.502 -4.997 1.00 0.00 O ATOM 76 CB ASN A 5 5.063 2.895 -5.490 1.00 0.00 C ATOM 77 CG ASN A 5 4.355 3.607 -6.626 1.00 0.00 C ATOM 78 OD1 ASN A 5 3.569 3.004 -7.358 1.00 0.00 O ATOM 79 ND2 ASN A 5 4.629 4.897 -6.778 1.00 0.00 N ATOM 0 H ASN A 5 6.069 2.258 -3.335 1.00 0.00 H new ATOM 0 HA ASN A 5 3.992 4.004 -3.984 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.051 3.334 -5.349 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.215 1.850 -5.759 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.182 5.429 -7.525 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.287 5.356 -6.148 1.00 0.00 H new ATOM 86 N ASP A 6 2.968 1.007 -3.576 1.00 0.00 N ATOM 87 CA ASP A 6 1.810 0.122 -3.594 1.00 0.00 C ATOM 88 C ASP A 6 0.896 0.408 -2.405 1.00 0.00 C ATOM 89 O ASP A 6 1.366 0.735 -1.316 1.00 0.00 O ATOM 90 CB ASP A 6 2.273 -1.341 -3.565 1.00 0.00 C ATOM 91 CG ASP A 6 1.125 -2.321 -3.414 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.738 -2.610 -2.262 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.612 -2.800 -4.448 1.00 0.00 O ATOM 0 H ASP A 6 3.731 0.686 -2.980 1.00 0.00 H new ATOM 0 HA ASP A 6 1.247 0.302 -4.510 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.815 -1.563 -4.484 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.973 -1.479 -2.741 1.00 0.00 H new ATOM 98 N PRO A 7 -0.429 0.279 -2.597 1.00 0.00 N ATOM 99 CA PRO A 7 -1.408 0.518 -1.536 1.00 0.00 C ATOM 100 C PRO A 7 -1.026 -0.179 -0.234 1.00 0.00 C ATOM 101 O PRO A 7 -0.908 -1.404 -0.186 1.00 0.00 O ATOM 102 CB PRO A 7 -2.715 -0.068 -2.100 1.00 0.00 C ATOM 103 CG PRO A 7 -2.337 -0.771 -3.364 1.00 0.00 C ATOM 104 CD PRO A 7 -1.081 -0.111 -3.850 1.00 0.00 C ATOM 0 HA PRO A 7 -1.482 1.576 -1.285 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.172 -0.758 -1.391 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.444 0.719 -2.294 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.174 -1.834 -3.185 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.131 -0.691 -4.106 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.463 -0.793 -4.435 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.293 0.750 -4.484 1.00 0.00 H new ATOM 112 N CYS A 8 -0.826 0.617 0.818 1.00 0.00 N ATOM 113 CA CYS A 8 -0.448 0.101 2.135 1.00 0.00 C ATOM 114 C CYS A 8 -1.112 -1.248 2.428 1.00 0.00 C ATOM 115 O CYS A 8 -2.304 -1.427 2.184 1.00 0.00 O ATOM 116 CB CYS A 8 -0.831 1.111 3.220 1.00 0.00 C ATOM 117 SG CYS A 8 -0.228 0.688 4.872 1.00 0.00 S ATOM 0 H CYS A 8 -0.921 1.632 0.782 1.00 0.00 H new ATOM 0 HA CYS A 8 0.632 -0.050 2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.441 2.090 2.943 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.917 1.198 3.253 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.189 0.146 5.559 1.00 0.00 H new ATOM 123 N PRO A 9 -0.341 -2.220 2.952 1.00 0.00 N ATOM 124 CA PRO A 9 -0.860 -3.556 3.271 1.00 0.00 C ATOM 125 C PRO A 9 -2.012 -3.516 4.271 1.00 0.00 C ATOM 126 O PRO A 9 -2.794 -4.462 4.366 1.00 0.00 O ATOM 127 CB PRO A 9 0.348 -4.285 3.876 1.00 0.00 C ATOM 128 CG PRO A 9 1.306 -3.210 4.257 1.00 0.00 C ATOM 129 CD PRO A 9 1.090 -2.100 3.272 1.00 0.00 C ATOM 0 HA PRO A 9 -1.269 -4.046 2.387 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.056 -4.877 4.743 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.794 -4.972 3.156 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.125 -2.869 5.276 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.334 -3.571 4.220 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.328 -1.127 3.701 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.714 -2.219 2.386 1.00 0.00 H new ATOM 137 N CYS A 10 -2.115 -2.420 5.016 1.00 0.00 N ATOM 138 CA CYS A 10 -3.176 -2.268 6.008 1.00 0.00 C ATOM 139 C CYS A 10 -4.553 -2.431 5.367 1.00 0.00 C ATOM 140 O CYS A 10 -5.502 -2.872 6.016 1.00 0.00 O ATOM 141 CB CYS A 10 -3.074 -0.904 6.695 1.00 0.00 C ATOM 142 SG CYS A 10 -3.478 0.500 5.630 1.00 0.00 S ATOM 0 H CYS A 10 -1.479 -1.625 4.953 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.051 -3.051 6.756 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.741 -0.894 7.557 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.060 -0.777 7.075 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.388 1.139 5.323 1.00 0.00 H new ATOM 148 N GLY A 11 -4.653 -2.075 4.090 1.00 0.00 N ATOM 149 CA GLY A 11 -5.915 -2.191 3.384 1.00 0.00 C ATOM 150 C GLY A 11 -6.832 -1.010 3.637 1.00 0.00 C ATOM 151 O GLY A 11 -8.050 -1.170 3.724 1.00 0.00 O ATOM 0 H GLY A 11 -3.882 -1.708 3.532 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.723 -2.275 2.314 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.417 -3.109 3.691 1.00 0.00 H new ATOM 155 N SER A 12 -6.248 0.177 3.752 1.00 0.00 N ATOM 156 CA SER A 12 -7.021 1.390 3.996 1.00 0.00 C ATOM 157 C SER A 12 -7.435 2.043 2.681 1.00 0.00 C ATOM 158 O SER A 12 -8.616 2.302 2.450 1.00 0.00 O ATOM 159 CB SER A 12 -6.210 2.377 4.837 1.00 0.00 C ATOM 160 OG SER A 12 -4.947 2.632 4.249 1.00 0.00 O ATOM 0 H SER A 12 -5.241 0.326 3.680 1.00 0.00 H new ATOM 0 HA SER A 12 -7.922 1.114 4.544 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.762 3.311 4.939 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.073 1.976 5.841 1.00 0.00 H new ATOM 0 HG SER A 12 -4.359 1.861 4.390 1.00 0.00 H new ATOM 166 N GLY A 13 -6.456 2.305 1.822 1.00 0.00 N ATOM 167 CA GLY A 13 -6.740 2.926 0.541 1.00 0.00 C ATOM 168 C GLY A 13 -5.567 3.726 0.008 1.00 0.00 C ATOM 169 O GLY A 13 -5.427 3.902 -1.202 1.00 0.00 O ATOM 0 H GLY A 13 -5.471 2.099 1.989 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.007 2.155 -0.181 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.605 3.581 0.643 1.00 0.00 H new ATOM 173 N LYS A 14 -4.724 4.214 0.913 1.00 0.00 N ATOM 174 CA LYS A 14 -3.560 5.002 0.524 1.00 0.00 C ATOM 175 C LYS A 14 -2.306 4.134 0.476 1.00 0.00 C ATOM 176 O LYS A 14 -2.276 3.036 1.031 1.00 0.00 O ATOM 177 CB LYS A 14 -3.354 6.165 1.496 1.00 0.00 C ATOM 178 CG LYS A 14 -4.645 6.868 1.888 1.00 0.00 C ATOM 179 CD LYS A 14 -4.372 8.137 2.676 1.00 0.00 C ATOM 180 CE LYS A 14 -4.169 7.843 4.155 1.00 0.00 C ATOM 181 NZ LYS A 14 -4.768 8.897 5.018 1.00 0.00 N ATOM 0 H LYS A 14 -4.825 4.078 1.919 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.742 5.402 -0.474 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.865 5.793 2.396 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.678 6.891 1.043 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.215 7.111 0.991 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.261 6.194 2.484 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.486 8.630 2.277 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.205 8.829 2.553 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.615 6.878 4.398 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.103 7.764 4.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.608 8.659 6.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.325 9.813 4.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.790 8.956 4.835 1.00 0.00 H new ATOM 195 N LYS A 15 -1.273 4.636 -0.193 1.00 0.00 N ATOM 196 CA LYS A 15 -0.013 3.911 -0.318 1.00 0.00 C ATOM 197 C LYS A 15 0.743 3.898 1.008 1.00 0.00 C ATOM 198 O LYS A 15 0.416 4.648 1.927 1.00 0.00 O ATOM 199 CB LYS A 15 0.852 4.542 -1.409 1.00 0.00 C ATOM 200 CG LYS A 15 0.386 4.213 -2.818 1.00 0.00 C ATOM 201 CD LYS A 15 0.187 5.469 -3.652 1.00 0.00 C ATOM 202 CE LYS A 15 -1.162 6.115 -3.376 1.00 0.00 C ATOM 203 NZ LYS A 15 -1.831 6.560 -4.629 1.00 0.00 N ATOM 0 H LYS A 15 -1.284 5.544 -0.658 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.239 2.881 -0.593 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.855 5.624 -1.279 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.881 4.204 -1.287 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.118 3.567 -3.302 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.549 3.655 -2.771 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.983 6.181 -3.435 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.262 5.220 -4.710 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.804 5.406 -2.854 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.026 6.970 -2.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.747 6.995 -4.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.230 7.256 -5.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.984 5.741 -5.251 1.00 0.00 H new ATOM 217 N TYR A 16 1.760 3.043 1.098 1.00 0.00 N ATOM 218 CA TYR A 16 2.568 2.933 2.310 1.00 0.00 C ATOM 219 C TYR A 16 3.042 4.307 2.781 1.00 0.00 C ATOM 220 O TYR A 16 2.815 4.694 3.927 1.00 0.00 O ATOM 221 CB TYR A 16 3.772 2.026 2.055 1.00 0.00 C ATOM 222 CG TYR A 16 4.213 1.232 3.263 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.286 0.611 4.089 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.561 1.102 3.576 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.687 -0.117 5.193 1.00 0.00 C ATOM 226 CE2 TYR A 16 5.971 0.376 4.677 1.00 0.00 C ATOM 227 CZ TYR A 16 5.031 -0.231 5.483 1.00 0.00 C ATOM 228 OH TYR A 16 5.435 -0.955 6.581 1.00 0.00 O ATOM 0 H TYR A 16 2.044 2.416 0.345 1.00 0.00 H new ATOM 0 HA TYR A 16 1.948 2.499 3.094 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.528 1.335 1.248 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.607 2.636 1.710 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.233 0.698 3.865 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.300 1.577 2.948 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.953 -0.594 5.825 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.023 0.284 4.906 1.00 0.00 H new ATOM 0 HH TYR A 16 6.413 -0.937 6.643 1.00 0.00 H new ATOM 238 N LYS A 17 3.699 5.038 1.887 1.00 0.00 N ATOM 239 CA LYS A 17 4.206 6.370 2.208 1.00 0.00 C ATOM 240 C LYS A 17 3.067 7.362 2.451 1.00 0.00 C ATOM 241 O LYS A 17 3.295 8.475 2.922 1.00 0.00 O ATOM 242 CB LYS A 17 5.122 6.875 1.086 1.00 0.00 C ATOM 243 CG LYS A 17 4.382 7.369 -0.150 1.00 0.00 C ATOM 244 CD LYS A 17 3.785 6.220 -0.946 1.00 0.00 C ATOM 245 CE LYS A 17 3.756 6.530 -2.433 1.00 0.00 C ATOM 246 NZ LYS A 17 5.041 6.177 -3.099 1.00 0.00 N ATOM 0 H LYS A 17 3.894 4.732 0.934 1.00 0.00 H new ATOM 0 HA LYS A 17 4.782 6.293 3.130 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.740 7.685 1.474 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.797 6.071 0.794 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.589 8.054 0.150 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.067 7.933 -0.783 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.367 5.315 -0.773 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.773 6.020 -0.595 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.941 5.980 -2.903 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.551 7.591 -2.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.909 6.176 -4.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.768 6.876 -2.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.345 5.232 -2.789 1.00 0.00 H new ATOM 260 N GLN A 18 1.843 6.959 2.121 1.00 0.00 N ATOM 261 CA GLN A 18 0.681 7.822 2.302 1.00 0.00 C ATOM 262 C GLN A 18 -0.089 7.462 3.568 1.00 0.00 C ATOM 263 O GLN A 18 -0.858 8.271 4.086 1.00 0.00 O ATOM 264 CB GLN A 18 -0.251 7.707 1.096 1.00 0.00 C ATOM 265 CG GLN A 18 0.455 7.877 -0.239 1.00 0.00 C ATOM 266 CD GLN A 18 0.569 9.329 -0.656 1.00 0.00 C ATOM 267 OE1 GLN A 18 0.466 10.236 0.171 1.00 0.00 O ATOM 268 NE2 GLN A 18 0.782 9.559 -1.946 1.00 0.00 N ATOM 0 H GLN A 18 1.631 6.042 1.728 1.00 0.00 H new ATOM 0 HA GLN A 18 1.042 8.846 2.396 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.740 6.733 1.117 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.035 8.459 1.181 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.452 7.441 -0.177 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.087 7.324 -1.006 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.861 8.778 -2.597 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.867 10.517 -2.286 1.00 0.00 H new ATOM 277 N CYS A 19 0.101 6.239 4.051 1.00 0.00 N ATOM 278 CA CYS A 19 -0.601 5.779 5.242 1.00 0.00 C ATOM 279 C CYS A 19 0.366 5.392 6.360 1.00 0.00 C ATOM 280 O CYS A 19 0.452 6.077 7.379 1.00 0.00 O ATOM 281 CB CYS A 19 -1.499 4.595 4.882 1.00 0.00 C ATOM 282 SG CYS A 19 -2.987 4.460 5.902 1.00 0.00 S ATOM 0 H CYS A 19 0.732 5.552 3.638 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.211 6.602 5.614 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.795 4.682 3.836 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.923 3.674 4.975 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.864 3.717 5.294 1.00 0.00 H new ATOM 288 N HIS A 20 1.082 4.286 6.173 1.00 0.00 N ATOM 289 CA HIS A 20 2.029 3.814 7.181 1.00 0.00 C ATOM 290 C HIS A 20 3.405 4.443 6.993 1.00 0.00 C ATOM 291 O HIS A 20 3.801 5.328 7.752 1.00 0.00 O ATOM 292 CB HIS A 20 2.142 2.289 7.128 1.00 0.00 C ATOM 293 CG HIS A 20 1.113 1.585 7.958 1.00 0.00 C ATOM 294 ND1 HIS A 20 0.715 0.286 7.721 1.00 0.00 N ATOM 295 CD2 HIS A 20 0.403 2.007 9.029 1.00 0.00 C ATOM 296 CE1 HIS A 20 -0.200 -0.059 8.610 1.00 0.00 C ATOM 297 NE2 HIS A 20 -0.406 0.966 9.415 1.00 0.00 N ATOM 0 H HIS A 20 1.026 3.703 5.338 1.00 0.00 H new ATOM 0 HA HIS A 20 1.651 4.115 8.158 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.049 1.961 6.093 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.135 1.994 7.467 1.00 0.00 H new ATOM 0 HD1 HIS A 20 1.071 -0.314 6.977 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.461 2.980 9.494 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.695 -1.017 8.668 1.00 0.00 H new