USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 145 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 ASN : amide:sc= -0.637 K(o=-0.64,f=-1.3) USER MOD Set 1.2: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.119 F(o=-1.7,f=-0.12) USER MOD Single : A 9 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0832) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0831) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 69:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 54 N ARG A 4 -23.844 -4.672 0.757 1.00 0.00 N ATOM 55 CA ARG A 4 -22.531 -5.316 0.659 1.00 0.00 C ATOM 56 C ARG A 4 -21.846 -5.016 -0.675 1.00 0.00 C ATOM 57 O ARG A 4 -20.651 -5.246 -0.830 1.00 0.00 O ATOM 58 CB ARG A 4 -22.652 -6.825 0.877 1.00 0.00 C ATOM 59 CG ARG A 4 -23.033 -7.182 2.305 1.00 0.00 C ATOM 60 CD ARG A 4 -23.024 -8.682 2.547 1.00 0.00 C ATOM 61 NE ARG A 4 -23.354 -9.002 3.937 1.00 0.00 N ATOM 62 CZ ARG A 4 -22.573 -8.704 4.977 1.00 0.00 C ATOM 63 NH1 ARG A 4 -21.360 -8.208 4.779 1.00 0.00 N ATOM 64 NH2 ARG A 4 -22.996 -8.929 6.215 1.00 0.00 N ATOM 0 HA ARG A 4 -21.904 -4.899 1.447 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -23.400 -7.228 0.194 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -21.704 -7.301 0.628 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -22.339 -6.701 2.995 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -24.025 -6.787 2.523 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -23.740 -9.164 1.881 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -22.041 -9.085 2.303 1.00 0.00 H new ATOM 0 HE ARG A 4 -24.235 -9.482 4.122 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -21.021 -8.053 3.830 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -20.765 -7.981 5.576 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -23.920 -9.331 6.373 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -22.397 -8.700 7.008 1.00 0.00 H new ATOM 78 N LYS A 5 -22.605 -4.500 -1.630 1.00 0.00 N ATOM 79 CA LYS A 5 -22.064 -4.165 -2.943 1.00 0.00 C ATOM 80 C LYS A 5 -21.013 -3.054 -2.845 1.00 0.00 C ATOM 81 O LYS A 5 -19.839 -3.271 -3.149 1.00 0.00 O ATOM 82 CB LYS A 5 -23.208 -3.743 -3.866 1.00 0.00 C ATOM 83 CG LYS A 5 -22.775 -2.981 -5.108 1.00 0.00 C ATOM 84 CD LYS A 5 -23.983 -2.388 -5.815 1.00 0.00 C ATOM 85 CE LYS A 5 -23.584 -1.314 -6.812 1.00 0.00 C ATOM 86 NZ LYS A 5 -24.774 -0.675 -7.441 1.00 0.00 N ATOM 0 H LYS A 5 -23.600 -4.303 -1.522 1.00 0.00 H new ATOM 0 HA LYS A 5 -21.570 -5.045 -3.354 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -23.755 -4.634 -4.175 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -23.903 -3.123 -3.300 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -22.082 -2.187 -4.832 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -22.242 -3.649 -5.784 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -24.526 -3.179 -6.332 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -24.664 -1.964 -5.077 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -22.987 -0.554 -6.308 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -22.955 -1.752 -7.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -24.462 0.053 -8.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -25.331 -1.396 -7.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -25.362 -0.235 -6.704 1.00 0.00 H new ATOM 100 N HIS A 6 -21.434 -1.859 -2.424 1.00 0.00 N ATOM 101 CA HIS A 6 -20.502 -0.737 -2.309 1.00 0.00 C ATOM 102 C HIS A 6 -19.549 -0.922 -1.130 1.00 0.00 C ATOM 103 O HIS A 6 -18.430 -0.415 -1.149 1.00 0.00 O ATOM 104 CB HIS A 6 -21.229 0.625 -2.236 1.00 0.00 C ATOM 105 CG HIS A 6 -22.079 0.872 -1.017 1.00 0.00 C ATOM 106 ND1 HIS A 6 -22.405 0.086 0.034 1.00 0.00 N flip ATOM 107 CD2 HIS A 6 -22.718 2.075 -0.796 1.00 0.00 C flip ATOM 108 CE1 HIS A 6 -23.224 0.817 0.860 1.00 0.00 C flip ATOM 109 NE2 HIS A 6 -23.396 2.013 0.335 1.00 0.00 N flip ATOM 0 H HIS A 6 -22.396 -1.646 -2.162 1.00 0.00 H new ATOM 0 HA HIS A 6 -19.906 -0.729 -3.222 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -20.480 1.415 -2.294 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -21.862 0.721 -3.118 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -22.671 2.935 -1.448 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -23.656 0.469 1.787 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -23.958 2.764 0.735 1.00 0.00 H new ATOM 118 N PHE A 7 -19.982 -1.670 -0.119 1.00 0.00 N ATOM 119 CA PHE A 7 -19.145 -1.927 1.047 1.00 0.00 C ATOM 120 C PHE A 7 -17.962 -2.800 0.651 1.00 0.00 C ATOM 121 O PHE A 7 -16.828 -2.563 1.067 1.00 0.00 O ATOM 122 CB PHE A 7 -19.955 -2.608 2.154 1.00 0.00 C ATOM 123 CG PHE A 7 -19.160 -2.874 3.403 1.00 0.00 C ATOM 124 CD1 PHE A 7 -18.483 -1.847 4.041 1.00 0.00 C ATOM 125 CD2 PHE A 7 -19.083 -4.152 3.934 1.00 0.00 C ATOM 126 CE1 PHE A 7 -17.747 -2.088 5.186 1.00 0.00 C ATOM 127 CE2 PHE A 7 -18.349 -4.400 5.078 1.00 0.00 C ATOM 128 CZ PHE A 7 -17.680 -3.367 5.704 1.00 0.00 C ATOM 0 H PHE A 7 -20.903 -2.107 -0.084 1.00 0.00 H new ATOM 0 HA PHE A 7 -18.776 -0.975 1.428 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -20.811 -1.982 2.404 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -20.350 -3.551 1.776 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -18.531 -0.846 3.639 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -19.603 -4.964 3.448 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -17.225 -1.278 5.675 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -18.299 -5.400 5.482 1.00 0.00 H new ATOM 0 HZ PHE A 7 -17.105 -3.559 6.598 1.00 0.00 H new ATOM 138 N ASN A 8 -18.241 -3.806 -0.168 1.00 0.00 N ATOM 139 CA ASN A 8 -17.216 -4.725 -0.641 1.00 0.00 C ATOM 140 C ASN A 8 -16.118 -3.966 -1.375 1.00 0.00 C ATOM 141 O ASN A 8 -14.946 -4.307 -1.266 1.00 0.00 O ATOM 142 CB ASN A 8 -17.831 -5.785 -1.557 1.00 0.00 C ATOM 143 CG ASN A 8 -16.810 -6.787 -2.066 1.00 0.00 C ATOM 144 OD1 ASN A 8 -16.215 -7.538 -1.294 1.00 0.00 O ATOM 145 ND2 ASN A 8 -16.595 -6.799 -3.374 1.00 0.00 N ATOM 0 H ASN A 8 -19.177 -4.006 -0.520 1.00 0.00 H new ATOM 0 HA ASN A 8 -16.776 -5.224 0.222 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -18.615 -6.315 -1.016 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -18.306 -5.294 -2.406 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -15.916 -7.447 -3.773 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -17.109 -6.160 -3.981 1.00 0.00 H new ATOM 152 N LYS A 9 -16.505 -2.926 -2.113 1.00 0.00 N ATOM 153 CA LYS A 9 -15.544 -2.113 -2.851 1.00 0.00 C ATOM 154 C LYS A 9 -14.578 -1.443 -1.881 1.00 0.00 C ATOM 155 O LYS A 9 -13.382 -1.326 -2.156 1.00 0.00 O ATOM 156 CB LYS A 9 -16.266 -1.068 -3.710 1.00 0.00 C ATOM 157 CG LYS A 9 -15.330 -0.147 -4.487 1.00 0.00 C ATOM 158 CD LYS A 9 -14.320 -0.923 -5.328 1.00 0.00 C ATOM 159 CE LYS A 9 -14.993 -1.802 -6.375 1.00 0.00 C ATOM 160 NZ LYS A 9 -15.784 -1.006 -7.354 1.00 0.00 N ATOM 0 H LYS A 9 -17.475 -2.629 -2.214 1.00 0.00 H new ATOM 0 HA LYS A 9 -14.975 -2.760 -3.519 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -16.920 -1.582 -4.414 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -16.903 -0.462 -3.066 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -15.918 0.501 -5.136 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -14.798 0.499 -3.789 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.648 -0.222 -5.823 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.708 -1.544 -4.675 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -14.234 -2.377 -6.906 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -15.647 -2.519 -5.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -16.111 -1.626 -8.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -16.606 -0.585 -6.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -15.188 -0.250 -7.749 1.00 0.00 H new ATOM 174 N LEU A 10 -15.103 -1.033 -0.729 1.00 0.00 N ATOM 175 CA LEU A 10 -14.286 -0.410 0.303 1.00 0.00 C ATOM 176 C LEU A 10 -13.323 -1.447 0.835 1.00 0.00 C ATOM 177 O LEU A 10 -12.174 -1.154 1.124 1.00 0.00 O ATOM 178 CB LEU A 10 -15.151 0.104 1.455 1.00 0.00 C ATOM 179 CG LEU A 10 -16.436 0.819 1.044 1.00 0.00 C ATOM 180 CD1 LEU A 10 -17.230 1.235 2.274 1.00 0.00 C ATOM 181 CD2 LEU A 10 -16.127 2.025 0.169 1.00 0.00 C ATOM 0 H LEU A 10 -16.090 -1.122 -0.489 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.753 0.437 -0.129 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.414 -0.739 2.094 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.553 0.787 2.059 1.00 0.00 H new ATOM 0 HG LEU A 10 -17.043 0.126 0.461 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -18.143 1.743 1.963 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -17.488 0.351 2.857 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -16.629 1.909 2.884 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -17.057 2.519 -0.112 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -15.498 2.723 0.721 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -15.604 1.698 -0.730 1.00 0.00 H new ATOM 193 N VAL A 11 -13.833 -2.668 0.951 1.00 0.00 N ATOM 194 CA VAL A 11 -13.072 -3.803 1.439 1.00 0.00 C ATOM 195 C VAL A 11 -11.951 -4.170 0.471 1.00 0.00 C ATOM 196 O VAL A 11 -10.853 -4.534 0.892 1.00 0.00 O ATOM 197 CB VAL A 11 -14.001 -5.010 1.666 1.00 0.00 C ATOM 198 CG1 VAL A 11 -13.212 -6.247 2.071 1.00 0.00 C ATOM 199 CG2 VAL A 11 -15.053 -4.668 2.717 1.00 0.00 C ATOM 0 H VAL A 11 -14.796 -2.896 0.705 1.00 0.00 H new ATOM 0 HA VAL A 11 -12.618 -3.523 2.390 1.00 0.00 H new ATOM 0 HB VAL A 11 -14.504 -5.237 0.726 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -13.897 -7.081 2.224 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -12.502 -6.500 1.284 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -12.672 -6.047 2.996 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -15.706 -5.527 2.871 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -14.560 -4.413 3.655 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -15.645 -3.819 2.376 1.00 0.00 H new ATOM 209 N LYS A 12 -12.217 -4.048 -0.830 1.00 0.00 N ATOM 210 CA LYS A 12 -11.206 -4.345 -1.837 1.00 0.00 C ATOM 211 C LYS A 12 -9.994 -3.472 -1.568 1.00 0.00 C ATOM 212 O LYS A 12 -8.848 -3.919 -1.629 1.00 0.00 O ATOM 213 CB LYS A 12 -11.728 -4.070 -3.254 1.00 0.00 C ATOM 214 CG LYS A 12 -12.984 -4.839 -3.649 1.00 0.00 C ATOM 215 CD LYS A 12 -12.790 -6.351 -3.604 1.00 0.00 C ATOM 216 CE LYS A 12 -13.154 -6.932 -2.245 1.00 0.00 C ATOM 217 NZ LYS A 12 -13.130 -8.420 -2.252 1.00 0.00 N ATOM 0 H LYS A 12 -13.117 -3.748 -1.206 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.947 -5.402 -1.776 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -11.931 -3.003 -3.347 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.938 -4.307 -3.966 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.799 -4.562 -2.981 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.283 -4.545 -4.655 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.403 -6.818 -4.374 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.752 -6.590 -3.834 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.457 -6.561 -1.493 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.147 -6.586 -1.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.384 -8.776 -1.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.814 -8.775 -2.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.176 -8.751 -2.502 1.00 0.00 H new ATOM 231 N LYS A 13 -10.276 -2.218 -1.252 1.00 0.00 N ATOM 232 CA LYS A 13 -9.247 -1.251 -0.948 1.00 0.00 C ATOM 233 C LYS A 13 -8.764 -1.398 0.483 1.00 0.00 C ATOM 234 O LYS A 13 -7.628 -1.106 0.763 1.00 0.00 O ATOM 235 CB LYS A 13 -9.766 0.173 -1.160 1.00 0.00 C ATOM 236 CG LYS A 13 -10.133 0.482 -2.600 1.00 0.00 C ATOM 237 CD LYS A 13 -8.969 0.212 -3.540 1.00 0.00 C ATOM 238 CE LYS A 13 -9.331 0.530 -4.980 1.00 0.00 C ATOM 239 NZ LYS A 13 -8.255 0.122 -5.925 1.00 0.00 N ATOM 0 H LYS A 13 -11.225 -1.848 -1.201 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.413 -1.438 -1.624 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.642 0.328 -0.530 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.006 0.880 -0.829 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.990 -0.123 -2.896 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.436 1.526 -2.684 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.110 0.812 -3.239 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.671 -0.834 -3.461 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.258 0.020 -5.243 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.516 1.599 -5.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.540 0.356 -6.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.377 0.628 -5.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.095 -0.903 -5.848 1.00 0.00 H new ATOM 253 N VAL A 14 -9.641 -1.825 1.383 1.00 0.00 N ATOM 254 CA VAL A 14 -9.289 -1.961 2.794 1.00 0.00 C ATOM 255 C VAL A 14 -8.096 -2.895 2.977 1.00 0.00 C ATOM 256 O VAL A 14 -7.166 -2.588 3.724 1.00 0.00 O ATOM 257 CB VAL A 14 -10.500 -2.426 3.647 1.00 0.00 C ATOM 258 CG1 VAL A 14 -10.451 -3.917 3.961 1.00 0.00 C ATOM 259 CG2 VAL A 14 -10.595 -1.605 4.925 1.00 0.00 C ATOM 0 H VAL A 14 -10.603 -2.084 1.162 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.000 -0.973 3.152 1.00 0.00 H new ATOM 0 HB VAL A 14 -11.398 -2.259 3.052 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -11.320 -4.192 4.559 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -10.457 -4.485 3.031 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -9.541 -4.142 4.518 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.449 -1.943 5.512 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -9.682 -1.731 5.507 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -10.722 -0.552 4.673 1.00 0.00 H new ATOM 269 N LYS A 15 -8.103 -4.017 2.269 1.00 0.00 N ATOM 270 CA LYS A 15 -6.996 -4.960 2.345 1.00 0.00 C ATOM 271 C LYS A 15 -5.746 -4.341 1.739 1.00 0.00 C ATOM 272 O LYS A 15 -4.636 -4.539 2.233 1.00 0.00 O ATOM 273 CB LYS A 15 -7.343 -6.266 1.627 1.00 0.00 C ATOM 274 CG LYS A 15 -8.045 -7.278 2.517 1.00 0.00 C ATOM 275 CD LYS A 15 -8.609 -8.435 1.708 1.00 0.00 C ATOM 276 CE LYS A 15 -8.936 -9.633 2.588 1.00 0.00 C ATOM 277 NZ LYS A 15 -9.841 -9.280 3.719 1.00 0.00 N ATOM 0 H LYS A 15 -8.857 -4.295 1.640 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.808 -5.189 3.394 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.980 -6.043 0.771 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.428 -6.711 1.236 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.344 -7.659 3.259 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.851 -6.787 3.062 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.510 -8.110 1.187 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.889 -8.730 0.945 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.403 -10.409 1.981 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.011 -10.052 2.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.101 -10.143 4.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.354 -8.623 4.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.700 -8.827 3.348 1.00 0.00 H new ATOM 291 N HIS A 16 -5.939 -3.588 0.664 1.00 0.00 N ATOM 292 CA HIS A 16 -4.832 -2.937 -0.014 1.00 0.00 C ATOM 293 C HIS A 16 -4.221 -1.829 0.829 1.00 0.00 C ATOM 294 O HIS A 16 -3.027 -1.676 0.846 1.00 0.00 O ATOM 295 CB HIS A 16 -5.274 -2.336 -1.347 1.00 0.00 C ATOM 296 CG HIS A 16 -4.153 -1.660 -2.079 1.00 0.00 C ATOM 297 ND1 HIS A 16 -3.105 -2.353 -2.651 1.00 0.00 N ATOM 298 CD2 HIS A 16 -3.905 -0.348 -2.312 1.00 0.00 C ATOM 299 CE1 HIS A 16 -2.264 -1.496 -3.201 1.00 0.00 C ATOM 300 NE2 HIS A 16 -2.728 -0.278 -3.011 1.00 0.00 N ATOM 0 H HIS A 16 -6.853 -3.415 0.245 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.085 -3.712 -0.185 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.690 -3.124 -1.976 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.072 -1.616 -1.169 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.519 0.485 -2.005 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.351 -1.751 -3.719 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -2.282 0.581 -3.333 1.00 0.00 H new ATOM 309 N THR A 17 -5.047 -1.049 1.498 1.00 0.00 N ATOM 310 CA THR A 17 -4.577 0.063 2.311 1.00 0.00 C ATOM 311 C THR A 17 -3.708 -0.433 3.449 1.00 0.00 C ATOM 312 O THR A 17 -2.567 -0.005 3.605 1.00 0.00 O ATOM 313 CB THR A 17 -5.759 0.874 2.892 1.00 0.00 C ATOM 314 OG1 THR A 17 -6.690 1.209 1.854 1.00 0.00 O ATOM 315 CG2 THR A 17 -5.270 2.152 3.558 1.00 0.00 C ATOM 0 H THR A 17 -6.060 -1.165 1.496 1.00 0.00 H new ATOM 0 HA THR A 17 -3.989 0.712 1.661 1.00 0.00 H new ATOM 0 HB THR A 17 -6.252 0.253 3.640 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.143 0.396 1.546 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.121 2.703 3.958 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.587 1.901 4.369 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.751 2.769 2.824 1.00 0.00 H new