USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -1.99 K(o=-2,f=-0.2) USER MOD Single : A 8 ASN : amide:sc= -0.658 X(o=-0.66,f=-0.17) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 171:sc= -0.0105 (180deg=-0.103) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -126:sc= 1.19 (180deg=0.532) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 67:sc= 0.651 USER MOD ----------------------------------------------------------------- ATOM 54 N ARG A 4 -23.670 -5.704 1.643 1.00 0.00 N ATOM 55 CA ARG A 4 -22.220 -5.669 1.790 1.00 0.00 C ATOM 56 C ARG A 4 -21.534 -5.530 0.439 1.00 0.00 C ATOM 57 O ARG A 4 -20.320 -5.420 0.369 1.00 0.00 O ATOM 58 CB ARG A 4 -21.697 -6.907 2.543 1.00 0.00 C ATOM 59 CG ARG A 4 -22.420 -8.215 2.232 1.00 0.00 C ATOM 60 CD ARG A 4 -22.254 -8.656 0.785 1.00 0.00 C ATOM 61 NE ARG A 4 -23.118 -9.795 0.478 1.00 0.00 N ATOM 62 CZ ARG A 4 -23.126 -10.443 -0.682 1.00 0.00 C ATOM 63 NH1 ARG A 4 -22.287 -10.100 -1.648 1.00 0.00 N ATOM 64 NH2 ARG A 4 -23.976 -11.443 -0.872 1.00 0.00 N ATOM 0 HA ARG A 4 -21.976 -4.790 2.387 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -20.639 -7.032 2.312 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -21.769 -6.717 3.614 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -22.043 -8.998 2.890 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -23.481 -8.098 2.451 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -22.491 -7.826 0.119 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -21.214 -8.925 0.601 1.00 0.00 H new ATOM 0 HE ARG A 4 -23.759 -10.114 1.205 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -21.629 -9.334 -1.504 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -22.299 -10.602 -2.536 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -24.621 -11.712 -0.129 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -23.985 -11.943 -1.761 1.00 0.00 H new ATOM 78 N LYS A 5 -22.318 -5.520 -0.633 1.00 0.00 N ATOM 79 CA LYS A 5 -21.767 -5.373 -1.970 1.00 0.00 C ATOM 80 C LYS A 5 -21.099 -4.007 -2.120 1.00 0.00 C ATOM 81 O LYS A 5 -20.000 -3.902 -2.667 1.00 0.00 O ATOM 82 CB LYS A 5 -22.854 -5.563 -3.035 1.00 0.00 C ATOM 83 CG LYS A 5 -24.031 -4.605 -2.901 1.00 0.00 C ATOM 84 CD LYS A 5 -24.999 -4.738 -4.069 1.00 0.00 C ATOM 85 CE LYS A 5 -25.648 -6.113 -4.120 1.00 0.00 C ATOM 86 NZ LYS A 5 -26.539 -6.262 -5.305 1.00 0.00 N ATOM 0 H LYS A 5 -23.333 -5.612 -0.600 1.00 0.00 H new ATOM 0 HA LYS A 5 -21.014 -6.147 -2.117 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -22.407 -5.437 -4.021 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -23.225 -6.587 -2.982 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -24.557 -4.803 -1.967 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -23.663 -3.581 -2.848 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -25.773 -3.975 -3.987 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -24.468 -4.553 -5.003 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -24.873 -6.879 -4.149 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -26.224 -6.277 -3.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -26.962 -7.212 -5.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -27.293 -5.547 -5.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -25.984 -6.131 -6.175 1.00 0.00 H new ATOM 100 N HIS A 6 -21.754 -2.956 -1.619 1.00 0.00 N ATOM 101 CA HIS A 6 -21.178 -1.617 -1.708 1.00 0.00 C ATOM 102 C HIS A 6 -20.079 -1.446 -0.663 1.00 0.00 C ATOM 103 O HIS A 6 -19.199 -0.602 -0.806 1.00 0.00 O ATOM 104 CB HIS A 6 -22.246 -0.505 -1.610 1.00 0.00 C ATOM 105 CG HIS A 6 -22.879 -0.280 -0.261 1.00 0.00 C ATOM 106 ND1 HIS A 6 -23.813 0.713 -0.049 1.00 0.00 N ATOM 107 CD2 HIS A 6 -22.721 -0.899 0.934 1.00 0.00 C ATOM 108 CE1 HIS A 6 -24.199 0.696 1.212 1.00 0.00 C ATOM 109 NE2 HIS A 6 -23.552 -0.271 1.832 1.00 0.00 N ATOM 0 H HIS A 6 -22.663 -3.005 -1.158 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.731 -1.513 -2.697 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -21.790 0.432 -1.930 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -23.039 -0.733 -2.322 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -22.065 -1.731 1.142 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -24.922 1.361 1.660 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -23.652 -0.514 2.818 1.00 0.00 H new ATOM 118 N PHE A 7 -20.120 -2.283 0.371 1.00 0.00 N ATOM 119 CA PHE A 7 -19.115 -2.251 1.425 1.00 0.00 C ATOM 120 C PHE A 7 -17.814 -2.869 0.920 1.00 0.00 C ATOM 121 O PHE A 7 -16.730 -2.345 1.158 1.00 0.00 O ATOM 122 CB PHE A 7 -19.614 -3.008 2.660 1.00 0.00 C ATOM 123 CG PHE A 7 -18.628 -3.037 3.794 1.00 0.00 C ATOM 124 CD1 PHE A 7 -18.107 -1.860 4.311 1.00 0.00 C ATOM 125 CD2 PHE A 7 -18.217 -4.243 4.341 1.00 0.00 C ATOM 126 CE1 PHE A 7 -17.198 -1.886 5.350 1.00 0.00 C ATOM 127 CE2 PHE A 7 -17.307 -4.274 5.381 1.00 0.00 C ATOM 128 CZ PHE A 7 -16.798 -3.094 5.886 1.00 0.00 C ATOM 0 H PHE A 7 -20.841 -2.993 0.500 1.00 0.00 H new ATOM 0 HA PHE A 7 -18.931 -1.214 1.705 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -20.539 -2.548 3.007 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.855 -4.032 2.374 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -18.416 -0.912 3.896 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -18.612 -5.169 3.950 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -16.800 -0.962 5.743 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -16.995 -5.220 5.798 1.00 0.00 H new ATOM 0 HZ PHE A 7 -16.088 -3.116 6.699 1.00 0.00 H new ATOM 138 N ASN A 8 -17.947 -3.981 0.206 1.00 0.00 N ATOM 139 CA ASN A 8 -16.808 -4.692 -0.359 1.00 0.00 C ATOM 140 C ASN A 8 -16.057 -3.782 -1.318 1.00 0.00 C ATOM 141 O ASN A 8 -14.842 -3.882 -1.469 1.00 0.00 O ATOM 142 CB ASN A 8 -17.283 -5.963 -1.071 1.00 0.00 C ATOM 143 CG ASN A 8 -16.141 -6.824 -1.577 1.00 0.00 C ATOM 144 OD1 ASN A 8 -15.225 -7.159 -0.831 1.00 0.00 O ATOM 145 ND2 ASN A 8 -16.201 -7.212 -2.843 1.00 0.00 N ATOM 0 H ASN A 8 -18.848 -4.414 0.003 1.00 0.00 H new ATOM 0 HA ASN A 8 -16.130 -4.984 0.443 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -17.896 -6.549 -0.386 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -17.920 -5.685 -1.911 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -15.470 -7.810 -3.228 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -16.978 -6.913 -3.432 1.00 0.00 H new ATOM 152 N LYS A 9 -16.794 -2.875 -1.950 1.00 0.00 N ATOM 153 CA LYS A 9 -16.202 -1.918 -2.875 1.00 0.00 C ATOM 154 C LYS A 9 -15.184 -1.061 -2.131 1.00 0.00 C ATOM 155 O LYS A 9 -14.082 -0.808 -2.619 1.00 0.00 O ATOM 156 CB LYS A 9 -17.294 -1.044 -3.489 1.00 0.00 C ATOM 157 CG LYS A 9 -16.783 -0.046 -4.516 1.00 0.00 C ATOM 158 CD LYS A 9 -17.931 0.691 -5.189 1.00 0.00 C ATOM 159 CE LYS A 9 -18.863 -0.270 -5.917 1.00 0.00 C ATOM 160 NZ LYS A 9 -19.991 0.442 -6.573 1.00 0.00 N ATOM 0 H LYS A 9 -17.804 -2.783 -1.838 1.00 0.00 H new ATOM 0 HA LYS A 9 -15.696 -2.451 -3.680 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -18.037 -1.687 -3.961 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -17.802 -0.501 -2.692 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -16.122 0.672 -4.031 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -16.191 -0.566 -5.269 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -18.494 1.249 -4.441 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -17.533 1.419 -5.896 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -18.299 -0.825 -6.667 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -19.257 -1.000 -5.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.602 -0.247 -7.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -20.545 0.951 -5.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -19.617 1.120 -7.267 1.00 0.00 H new ATOM 174 N LEU A 10 -15.559 -0.648 -0.925 1.00 0.00 N ATOM 175 CA LEU A 10 -14.683 0.147 -0.076 1.00 0.00 C ATOM 176 C LEU A 10 -13.516 -0.726 0.347 1.00 0.00 C ATOM 177 O LEU A 10 -12.367 -0.285 0.394 1.00 0.00 O ATOM 178 CB LEU A 10 -15.427 0.634 1.172 1.00 0.00 C ATOM 179 CG LEU A 10 -16.915 0.938 0.977 1.00 0.00 C ATOM 180 CD1 LEU A 10 -17.554 1.330 2.301 1.00 0.00 C ATOM 181 CD2 LEU A 10 -17.115 2.033 -0.061 1.00 0.00 C ATOM 0 H LEU A 10 -16.469 -0.853 -0.513 1.00 0.00 H new ATOM 0 HA LEU A 10 -14.337 1.020 -0.630 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.328 -0.122 1.951 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.935 1.535 1.538 1.00 0.00 H new ATOM 0 HG LEU A 10 -17.403 0.035 0.611 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -18.612 1.543 2.146 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -17.450 0.511 3.012 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -17.059 2.218 2.695 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -18.180 2.230 -0.181 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -16.612 2.942 0.268 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -16.696 1.711 -1.014 1.00 0.00 H new ATOM 193 N VAL A 11 -13.840 -1.983 0.640 1.00 0.00 N ATOM 194 CA VAL A 11 -12.851 -2.964 1.048 1.00 0.00 C ATOM 195 C VAL A 11 -11.769 -3.094 -0.010 1.00 0.00 C ATOM 196 O VAL A 11 -10.612 -3.285 0.313 1.00 0.00 O ATOM 197 CB VAL A 11 -13.492 -4.345 1.314 1.00 0.00 C ATOM 198 CG1 VAL A 11 -12.424 -5.406 1.541 1.00 0.00 C ATOM 199 CG2 VAL A 11 -14.436 -4.272 2.508 1.00 0.00 C ATOM 0 H VAL A 11 -14.793 -2.344 0.600 1.00 0.00 H new ATOM 0 HA VAL A 11 -12.407 -2.613 1.980 1.00 0.00 H new ATOM 0 HB VAL A 11 -14.068 -4.628 0.433 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -12.901 -6.369 1.726 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -11.790 -5.479 0.657 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.815 -5.131 2.402 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -14.879 -5.253 2.682 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -13.880 -3.963 3.393 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -15.225 -3.548 2.304 1.00 0.00 H new ATOM 209 N LYS A 12 -12.150 -2.968 -1.278 1.00 0.00 N ATOM 210 CA LYS A 12 -11.190 -3.056 -2.375 1.00 0.00 C ATOM 211 C LYS A 12 -10.112 -1.994 -2.216 1.00 0.00 C ATOM 212 O LYS A 12 -8.942 -2.220 -2.521 1.00 0.00 O ATOM 213 CB LYS A 12 -11.890 -2.906 -3.727 1.00 0.00 C ATOM 214 CG LYS A 12 -12.866 -4.030 -4.028 1.00 0.00 C ATOM 215 CD LYS A 12 -12.179 -5.387 -3.973 1.00 0.00 C ATOM 216 CE LYS A 12 -13.168 -6.523 -4.166 1.00 0.00 C ATOM 217 NZ LYS A 12 -13.835 -6.464 -5.495 1.00 0.00 N ATOM 0 H LYS A 12 -13.113 -2.805 -1.571 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.723 -4.040 -2.343 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.424 -1.956 -3.748 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.138 -2.867 -4.515 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.685 -4.005 -3.310 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.303 -3.881 -5.015 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.411 -5.438 -4.744 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.675 -5.502 -3.013 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.649 -7.476 -4.063 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.922 -6.484 -3.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.384 -7.334 -5.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.472 -5.643 -5.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.116 -6.374 -6.241 1.00 0.00 H new ATOM 231 N LYS A 13 -10.508 -0.841 -1.714 1.00 0.00 N ATOM 232 CA LYS A 13 -9.573 0.241 -1.477 1.00 0.00 C ATOM 233 C LYS A 13 -8.788 -0.065 -0.205 1.00 0.00 C ATOM 234 O LYS A 13 -7.586 0.178 -0.126 1.00 0.00 O ATOM 235 CB LYS A 13 -10.328 1.572 -1.373 1.00 0.00 C ATOM 236 CG LYS A 13 -9.457 2.772 -1.018 1.00 0.00 C ATOM 237 CD LYS A 13 -9.392 3.004 0.487 1.00 0.00 C ATOM 238 CE LYS A 13 -10.762 3.338 1.065 1.00 0.00 C ATOM 239 NZ LYS A 13 -10.703 3.584 2.531 1.00 0.00 N ATOM 0 H LYS A 13 -11.473 -0.629 -1.462 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.872 0.330 -2.307 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.823 1.768 -2.324 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.110 1.473 -0.620 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.450 2.616 -1.405 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.851 3.663 -1.506 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.998 2.113 0.976 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.699 3.818 0.700 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.161 4.220 0.565 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.451 2.518 0.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.655 3.808 2.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.346 2.733 3.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.066 4.383 2.724 1.00 0.00 H new ATOM 253 N VAL A 14 -9.492 -0.627 0.775 1.00 0.00 N ATOM 254 CA VAL A 14 -8.902 -1.000 2.055 1.00 0.00 C ATOM 255 C VAL A 14 -7.776 -2.020 1.891 1.00 0.00 C ATOM 256 O VAL A 14 -6.748 -1.908 2.539 1.00 0.00 O ATOM 257 CB VAL A 14 -9.970 -1.574 3.016 1.00 0.00 C ATOM 258 CG1 VAL A 14 -9.332 -2.101 4.294 1.00 0.00 C ATOM 259 CG2 VAL A 14 -11.022 -0.518 3.337 1.00 0.00 C ATOM 0 H VAL A 14 -10.488 -0.836 0.702 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.484 -0.087 2.480 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.459 -2.410 2.516 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -10.106 -2.498 4.950 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.624 -2.892 4.048 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.808 -1.290 4.800 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.765 -0.939 4.014 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -10.544 0.340 3.811 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -11.510 -0.199 2.416 1.00 0.00 H new ATOM 269 N LYS A 15 -7.968 -3.017 1.030 1.00 0.00 N ATOM 270 CA LYS A 15 -6.953 -4.040 0.822 1.00 0.00 C ATOM 271 C LYS A 15 -5.669 -3.401 0.316 1.00 0.00 C ATOM 272 O LYS A 15 -4.572 -3.801 0.708 1.00 0.00 O ATOM 273 CB LYS A 15 -7.449 -5.163 -0.114 1.00 0.00 C ATOM 274 CG LYS A 15 -7.720 -4.751 -1.556 1.00 0.00 C ATOM 275 CD LYS A 15 -6.454 -4.764 -2.406 1.00 0.00 C ATOM 276 CE LYS A 15 -6.768 -4.738 -3.899 1.00 0.00 C ATOM 277 NZ LYS A 15 -7.498 -3.506 -4.308 1.00 0.00 N ATOM 0 H LYS A 15 -8.812 -3.136 0.470 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.743 -4.516 1.780 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.707 -5.962 -0.117 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.365 -5.580 0.303 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.456 -5.426 -1.993 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.155 -3.752 -1.571 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.837 -3.903 -2.150 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.870 -5.655 -2.174 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.838 -4.810 -4.464 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.365 -5.613 -4.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.370 -3.770 -4.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.739 -2.949 -3.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.895 -2.938 -4.937 1.00 0.00 H new ATOM 291 N HIS A 16 -5.803 -2.375 -0.521 1.00 0.00 N ATOM 292 CA HIS A 16 -4.634 -1.670 -1.020 1.00 0.00 C ATOM 293 C HIS A 16 -4.044 -0.817 0.088 1.00 0.00 C ATOM 294 O HIS A 16 -2.842 -0.737 0.232 1.00 0.00 O ATOM 295 CB HIS A 16 -4.956 -0.787 -2.226 1.00 0.00 C ATOM 296 CG HIS A 16 -3.742 -0.081 -2.758 1.00 0.00 C ATOM 297 ND1 HIS A 16 -2.686 -0.744 -3.348 1.00 0.00 N ATOM 298 CD2 HIS A 16 -3.402 1.231 -2.756 1.00 0.00 C ATOM 299 CE1 HIS A 16 -1.751 0.129 -3.681 1.00 0.00 C ATOM 300 NE2 HIS A 16 -2.161 1.334 -3.333 1.00 0.00 N ATOM 0 H HIS A 16 -6.697 -2.020 -0.862 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.915 -2.421 -1.347 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.392 -1.399 -3.015 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.707 -0.050 -1.943 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.998 2.045 -2.371 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.810 -0.105 -4.157 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.641 2.200 -3.470 1.00 0.00 H new ATOM 309 N THR A 17 -4.902 -0.186 0.878 1.00 0.00 N ATOM 310 CA THR A 17 -4.445 0.648 1.980 1.00 0.00 C ATOM 311 C THR A 17 -3.587 -0.174 2.932 1.00 0.00 C ATOM 312 O THR A 17 -2.518 0.257 3.357 1.00 0.00 O ATOM 313 CB THR A 17 -5.633 1.256 2.754 1.00 0.00 C ATOM 314 OG1 THR A 17 -6.471 2.009 1.863 1.00 0.00 O ATOM 315 CG2 THR A 17 -5.150 2.159 3.881 1.00 0.00 C ATOM 0 H THR A 17 -5.916 -0.236 0.776 1.00 0.00 H new ATOM 0 HA THR A 17 -3.855 1.463 1.561 1.00 0.00 H new ATOM 0 HB THR A 17 -6.205 0.435 3.187 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.902 1.401 1.227 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.009 2.573 4.409 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.542 1.580 4.576 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.553 2.971 3.466 1.00 0.00 H new