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 Single : A 5 LYS NZ :NH3+ -167:sc=-0.00371 (180deg=-0.156) USER MOD Single : A 6 HIS : no HD1:sc= -1.7 K(o=-1.7,f=-0.11) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.0046) USER MOD Single : A 9 LYS NZ :NH3+ 167:sc= -0.0164 (180deg=-0.195) USER MOD Single : A 12 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0169) USER MOD Single : A 13 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot -90:sc= -0.201 USER MOD ----------------------------------------------------------------- ATOM 54 N ARG A 4 -22.980 -5.004 2.624 1.00 0.00 N ATOM 55 CA ARG A 4 -21.878 -5.539 1.829 1.00 0.00 C ATOM 56 C ARG A 4 -21.742 -4.840 0.475 1.00 0.00 C ATOM 57 O ARG A 4 -20.657 -4.820 -0.100 1.00 0.00 O ATOM 58 CB ARG A 4 -22.032 -7.049 1.643 1.00 0.00 C ATOM 59 CG ARG A 4 -21.938 -7.809 2.954 1.00 0.00 C ATOM 60 CD ARG A 4 -21.907 -9.314 2.746 1.00 0.00 C ATOM 61 NE ARG A 4 -21.848 -10.030 4.022 1.00 0.00 N ATOM 62 CZ ARG A 4 -20.818 -9.969 4.866 1.00 0.00 C ATOM 63 NH1 ARG A 4 -19.698 -9.355 4.508 1.00 0.00 N ATOM 64 NH2 ARG A 4 -20.896 -10.558 6.053 1.00 0.00 N ATOM 0 HA ARG A 4 -20.960 -5.342 2.383 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -22.993 -7.258 1.174 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -21.260 -7.409 0.962 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -21.039 -7.499 3.487 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -22.788 -7.549 3.584 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -22.794 -9.625 2.194 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -21.043 -9.581 2.137 1.00 0.00 H new ATOM 0 HE ARG A 4 -22.645 -10.612 4.281 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -19.623 -8.928 3.585 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -18.912 -9.310 5.156 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -21.744 -11.058 6.320 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -20.108 -10.511 6.698 1.00 0.00 H new ATOM 78 N LYS A 5 -22.829 -4.279 -0.047 1.00 0.00 N ATOM 79 CA LYS A 5 -22.769 -3.610 -1.346 1.00 0.00 C ATOM 80 C LYS A 5 -21.786 -2.433 -1.332 1.00 0.00 C ATOM 81 O LYS A 5 -20.962 -2.309 -2.237 1.00 0.00 O ATOM 82 CB LYS A 5 -24.157 -3.152 -1.813 1.00 0.00 C ATOM 83 CG LYS A 5 -24.772 -2.036 -0.984 1.00 0.00 C ATOM 84 CD LYS A 5 -26.119 -1.610 -1.553 1.00 0.00 C ATOM 85 CE LYS A 5 -26.801 -0.572 -0.678 1.00 0.00 C ATOM 86 NZ LYS A 5 -27.204 -1.136 0.639 1.00 0.00 N ATOM 0 H LYS A 5 -23.747 -4.272 0.398 1.00 0.00 H new ATOM 0 HA LYS A 5 -22.401 -4.345 -2.062 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -24.085 -2.819 -2.848 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -24.830 -4.009 -1.800 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -24.898 -2.371 0.046 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -24.096 -1.181 -0.961 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -25.978 -1.204 -2.555 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -26.764 -2.483 -1.651 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -26.127 0.270 -0.522 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -27.681 -0.185 -1.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -27.852 -0.477 1.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -27.683 -2.048 0.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -26.359 -1.278 1.229 1.00 0.00 H new ATOM 100 N HIS A 6 -21.854 -1.572 -0.312 1.00 0.00 N ATOM 101 CA HIS A 6 -20.928 -0.437 -0.249 1.00 0.00 C ATOM 102 C HIS A 6 -19.635 -0.831 0.461 1.00 0.00 C ATOM 103 O HIS A 6 -18.586 -0.228 0.242 1.00 0.00 O ATOM 104 CB HIS A 6 -21.570 0.825 0.371 1.00 0.00 C ATOM 105 CG HIS A 6 -21.872 0.789 1.845 1.00 0.00 C ATOM 106 ND1 HIS A 6 -22.430 1.864 2.503 1.00 0.00 N ATOM 107 CD2 HIS A 6 -21.705 -0.170 2.784 1.00 0.00 C ATOM 108 CE1 HIS A 6 -22.595 1.566 3.777 1.00 0.00 C ATOM 109 NE2 HIS A 6 -22.164 0.336 3.976 1.00 0.00 N ATOM 0 H HIS A 6 -22.519 -1.634 0.459 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.679 -0.168 -1.275 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -20.906 1.669 0.183 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -22.501 1.026 -0.160 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -21.287 -1.153 2.626 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -23.012 2.219 4.530 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -22.170 -0.159 4.868 1.00 0.00 H new ATOM 118 N PHE A 7 -19.709 -1.872 1.283 1.00 0.00 N ATOM 119 CA PHE A 7 -18.538 -2.372 1.995 1.00 0.00 C ATOM 120 C PHE A 7 -17.555 -2.974 0.994 1.00 0.00 C ATOM 121 O PHE A 7 -16.343 -2.801 1.107 1.00 0.00 O ATOM 122 CB PHE A 7 -18.958 -3.425 3.026 1.00 0.00 C ATOM 123 CG PHE A 7 -17.815 -4.018 3.805 1.00 0.00 C ATOM 124 CD1 PHE A 7 -17.682 -5.392 3.923 1.00 0.00 C ATOM 125 CD2 PHE A 7 -16.879 -3.203 4.421 1.00 0.00 C ATOM 126 CE1 PHE A 7 -16.637 -5.942 4.640 1.00 0.00 C ATOM 127 CE2 PHE A 7 -15.831 -3.748 5.138 1.00 0.00 C ATOM 128 CZ PHE A 7 -15.711 -5.119 5.248 1.00 0.00 C ATOM 0 H PHE A 7 -20.569 -2.387 1.473 1.00 0.00 H new ATOM 0 HA PHE A 7 -18.055 -1.548 2.520 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -19.662 -2.973 3.724 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.488 -4.228 2.513 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -18.404 -6.041 3.449 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -16.970 -2.130 4.340 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -16.545 -7.015 4.725 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.107 -3.102 5.612 1.00 0.00 H new ATOM 0 HZ PHE A 7 -14.893 -5.547 5.809 1.00 0.00 H new ATOM 138 N ASN A 8 -18.109 -3.665 0.004 1.00 0.00 N ATOM 139 CA ASN A 8 -17.325 -4.299 -1.051 1.00 0.00 C ATOM 140 C ASN A 8 -16.535 -3.246 -1.821 1.00 0.00 C ATOM 141 O ASN A 8 -15.455 -3.519 -2.339 1.00 0.00 O ATOM 142 CB ASN A 8 -18.246 -5.083 -1.993 1.00 0.00 C ATOM 143 CG ASN A 8 -17.494 -5.828 -3.083 1.00 0.00 C ATOM 144 OD1 ASN A 8 -16.576 -6.597 -2.809 1.00 0.00 O ATOM 145 ND2 ASN A 8 -17.901 -5.627 -4.330 1.00 0.00 N ATOM 0 H ASN A 8 -19.115 -3.802 -0.090 1.00 0.00 H new ATOM 0 HA ASN A 8 -16.620 -4.997 -0.600 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -18.829 -5.796 -1.410 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -18.954 -4.395 -2.455 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -17.448 -6.119 -5.100 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -18.667 -4.980 -4.518 1.00 0.00 H new ATOM 152 N LYS A 9 -17.075 -2.032 -1.872 1.00 0.00 N ATOM 153 CA LYS A 9 -16.408 -0.929 -2.553 1.00 0.00 C ATOM 154 C LYS A 9 -15.108 -0.606 -1.825 1.00 0.00 C ATOM 155 O LYS A 9 -14.071 -0.361 -2.446 1.00 0.00 O ATOM 156 CB LYS A 9 -17.320 0.301 -2.607 1.00 0.00 C ATOM 157 CG LYS A 9 -16.674 1.527 -3.242 1.00 0.00 C ATOM 158 CD LYS A 9 -16.256 1.275 -4.686 1.00 0.00 C ATOM 159 CE LYS A 9 -17.455 1.021 -5.591 1.00 0.00 C ATOM 160 NZ LYS A 9 -18.375 2.193 -5.647 1.00 0.00 N ATOM 0 H LYS A 9 -17.971 -1.788 -1.450 1.00 0.00 H new ATOM 0 HA LYS A 9 -16.182 -1.220 -3.579 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -18.221 0.048 -3.166 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -17.633 0.552 -1.594 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -17.373 2.362 -3.209 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -15.801 1.819 -2.658 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -15.697 2.134 -5.057 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -15.584 0.417 -4.725 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -17.106 0.786 -6.597 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -18.001 0.149 -5.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -19.048 2.069 -6.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -18.897 2.268 -4.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -17.823 3.061 -5.800 1.00 0.00 H new ATOM 174 N LEU A 10 -15.169 -0.643 -0.494 1.00 0.00 N ATOM 175 CA LEU A 10 -13.994 -0.394 0.333 1.00 0.00 C ATOM 176 C LEU A 10 -13.005 -1.521 0.103 1.00 0.00 C ATOM 177 O LEU A 10 -11.804 -1.304 -0.028 1.00 0.00 O ATOM 178 CB LEU A 10 -14.367 -0.358 1.819 1.00 0.00 C ATOM 179 CG LEU A 10 -15.679 0.353 2.162 1.00 0.00 C ATOM 180 CD1 LEU A 10 -15.977 0.219 3.648 1.00 0.00 C ATOM 181 CD2 LEU A 10 -15.624 1.818 1.757 1.00 0.00 C ATOM 0 H LEU A 10 -16.020 -0.843 0.032 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.564 0.570 0.061 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -14.426 -1.383 2.184 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -13.559 0.129 2.365 1.00 0.00 H new ATOM 0 HG LEU A 10 -16.484 -0.121 1.600 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -16.912 0.729 3.879 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -16.065 -0.836 3.908 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -15.167 0.668 4.223 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -16.567 2.301 2.011 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -14.809 2.312 2.287 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -15.456 1.892 0.683 1.00 0.00 H new ATOM 193 N VAL A 11 -13.556 -2.729 0.052 1.00 0.00 N ATOM 194 CA VAL A 11 -12.797 -3.952 -0.167 1.00 0.00 C ATOM 195 C VAL A 11 -12.031 -3.899 -1.483 1.00 0.00 C ATOM 196 O VAL A 11 -10.907 -4.392 -1.583 1.00 0.00 O ATOM 197 CB VAL A 11 -13.741 -5.172 -0.161 1.00 0.00 C ATOM 198 CG1 VAL A 11 -13.015 -6.436 -0.601 1.00 0.00 C ATOM 199 CG2 VAL A 11 -14.349 -5.354 1.224 1.00 0.00 C ATOM 0 H VAL A 11 -14.558 -2.887 0.163 1.00 0.00 H new ATOM 0 HA VAL A 11 -12.076 -4.048 0.645 1.00 0.00 H new ATOM 0 HB VAL A 11 -14.542 -4.988 -0.877 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -13.708 -7.277 -0.586 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -12.630 -6.301 -1.612 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -12.187 -6.636 0.079 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -15.014 -6.218 1.219 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -13.554 -5.513 1.952 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -14.915 -4.462 1.493 1.00 0.00 H new ATOM 209 N LYS A 12 -12.645 -3.295 -2.490 1.00 0.00 N ATOM 210 CA LYS A 12 -12.024 -3.177 -3.800 1.00 0.00 C ATOM 211 C LYS A 12 -10.672 -2.487 -3.676 1.00 0.00 C ATOM 212 O LYS A 12 -9.709 -2.852 -4.349 1.00 0.00 O ATOM 213 CB LYS A 12 -12.935 -2.401 -4.755 1.00 0.00 C ATOM 214 CG LYS A 12 -12.933 -2.946 -6.176 1.00 0.00 C ATOM 215 CD LYS A 12 -13.418 -4.392 -6.226 1.00 0.00 C ATOM 216 CE LYS A 12 -14.834 -4.541 -5.684 1.00 0.00 C ATOM 217 NZ LYS A 12 -15.840 -3.870 -6.555 1.00 0.00 N ATOM 0 H LYS A 12 -13.574 -2.879 -2.424 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.871 -4.176 -4.207 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.954 -2.421 -4.368 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.622 -1.357 -4.775 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.572 -2.326 -6.805 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -11.926 -2.886 -6.588 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.385 -4.750 -7.255 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.741 -5.021 -5.648 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.079 -5.600 -5.597 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.884 -4.118 -4.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -16.795 -4.053 -6.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.663 -2.845 -6.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.765 -4.243 -7.523 1.00 0.00 H new ATOM 231 N LYS A 13 -10.612 -1.498 -2.796 1.00 0.00 N ATOM 232 CA LYS A 13 -9.383 -0.758 -2.552 1.00 0.00 C ATOM 233 C LYS A 13 -8.568 -1.425 -1.445 1.00 0.00 C ATOM 234 O LYS A 13 -7.346 -1.288 -1.395 1.00 0.00 O ATOM 235 CB LYS A 13 -9.691 0.683 -2.141 1.00 0.00 C ATOM 236 CG LYS A 13 -8.441 1.498 -1.829 1.00 0.00 C ATOM 237 CD LYS A 13 -8.752 2.736 -1.002 1.00 0.00 C ATOM 238 CE LYS A 13 -9.327 2.372 0.362 1.00 0.00 C ATOM 239 NZ LYS A 13 -9.448 3.559 1.255 1.00 0.00 N ATOM 0 H LYS A 13 -11.406 -1.188 -2.236 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.808 -0.755 -3.478 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.245 1.172 -2.942 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.339 0.674 -1.265 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.728 0.874 -1.291 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.963 1.797 -2.762 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.843 3.323 -0.869 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.461 3.365 -1.540 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.308 1.916 0.231 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.689 1.626 0.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.843 3.265 2.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.508 3.980 1.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.077 4.261 0.816 1.00 0.00 H new ATOM 253 N VAL A 14 -9.260 -2.120 -0.546 1.00 0.00 N ATOM 254 CA VAL A 14 -8.622 -2.778 0.586 1.00 0.00 C ATOM 255 C VAL A 14 -7.445 -3.637 0.143 1.00 0.00 C ATOM 256 O VAL A 14 -6.479 -3.774 0.869 1.00 0.00 O ATOM 257 CB VAL A 14 -9.629 -3.623 1.405 1.00 0.00 C ATOM 258 CG1 VAL A 14 -9.533 -5.109 1.072 1.00 0.00 C ATOM 259 CG2 VAL A 14 -9.437 -3.389 2.897 1.00 0.00 C ATOM 0 H VAL A 14 -10.272 -2.241 -0.583 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.243 -1.988 1.234 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.631 -3.295 1.127 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -10.257 -5.663 1.669 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.745 -5.259 0.013 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.528 -5.468 1.295 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -10.154 -3.992 3.455 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -8.424 -3.673 3.182 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -9.595 -2.335 3.123 1.00 0.00 H new ATOM 269 N LYS A 15 -7.524 -4.206 -1.054 1.00 0.00 N ATOM 270 CA LYS A 15 -6.433 -5.035 -1.567 1.00 0.00 C ATOM 271 C LYS A 15 -5.132 -4.231 -1.605 1.00 0.00 C ATOM 272 O LYS A 15 -4.057 -4.739 -1.282 1.00 0.00 O ATOM 273 CB LYS A 15 -6.773 -5.577 -2.958 1.00 0.00 C ATOM 274 CG LYS A 15 -7.046 -4.496 -3.993 1.00 0.00 C ATOM 275 CD LYS A 15 -7.462 -5.092 -5.331 1.00 0.00 C ATOM 276 CE LYS A 15 -6.357 -5.945 -5.935 1.00 0.00 C ATOM 277 NZ LYS A 15 -6.747 -6.513 -7.256 1.00 0.00 N ATOM 0 H LYS A 15 -8.321 -4.112 -1.684 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.298 -5.884 -0.897 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.948 -6.199 -3.306 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.648 -6.222 -2.882 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.832 -3.834 -3.629 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.152 -3.887 -4.128 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.358 -5.699 -5.196 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.721 -4.290 -6.022 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.457 -5.342 -6.052 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.111 -6.757 -5.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.965 -7.087 -7.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.591 -7.110 -7.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.957 -5.739 -7.918 1.00 0.00 H new ATOM 291 N HIS A 16 -5.240 -2.964 -1.988 1.00 0.00 N ATOM 292 CA HIS A 16 -4.084 -2.082 -2.044 1.00 0.00 C ATOM 293 C HIS A 16 -3.734 -1.597 -0.644 1.00 0.00 C ATOM 294 O HIS A 16 -2.570 -1.470 -0.300 1.00 0.00 O ATOM 295 CB HIS A 16 -4.349 -0.882 -2.955 1.00 0.00 C ATOM 296 CG HIS A 16 -3.146 -0.009 -3.161 1.00 0.00 C ATOM 297 ND1 HIS A 16 -2.011 -0.435 -3.821 1.00 0.00 N ATOM 298 CD2 HIS A 16 -2.902 1.271 -2.789 1.00 0.00 C ATOM 299 CE1 HIS A 16 -1.125 0.544 -3.846 1.00 0.00 C ATOM 300 NE2 HIS A 16 -1.642 1.586 -3.229 1.00 0.00 N ATOM 0 H HIS A 16 -6.118 -2.525 -2.264 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.247 -2.646 -2.455 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.697 -1.241 -3.923 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.154 -0.283 -2.529 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.574 1.921 -2.248 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.144 0.498 -4.296 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.179 2.485 -3.099 1.00 0.00 H new ATOM 309 N THR A 17 -4.765 -1.324 0.152 1.00 0.00 N ATOM 310 CA THR A 17 -4.593 -0.845 1.519 1.00 0.00 C ATOM 311 C THR A 17 -3.800 -1.843 2.361 1.00 0.00 C ATOM 312 O THR A 17 -2.890 -1.466 3.089 1.00 0.00 O ATOM 313 CB THR A 17 -5.961 -0.592 2.185 1.00 0.00 C ATOM 314 OG1 THR A 17 -6.779 0.221 1.328 1.00 0.00 O ATOM 315 CG2 THR A 17 -5.797 0.098 3.533 1.00 0.00 C ATOM 0 H THR A 17 -5.739 -1.428 -0.132 1.00 0.00 H new ATOM 0 HA THR A 17 -4.037 0.091 1.467 1.00 0.00 H new ATOM 0 HB THR A 17 -6.441 -1.557 2.347 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.630 1.167 1.535 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.778 0.263 3.979 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.200 -0.531 4.193 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.296 1.056 3.393 1.00 0.00 H new