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+ 173:sc= -0.0132 (180deg=-0.0993) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.496 F(o=-2.7!,f=-0.5) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 170:sc=-0.00454 (180deg=-0.11) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 65:sc= 0.733 USER MOD ----------------------------------------------------------------- ATOM 54 N ARG A 4 -24.281 -5.357 1.248 1.00 0.00 N ATOM 55 CA ARG A 4 -22.892 -5.425 1.696 1.00 0.00 C ATOM 56 C ARG A 4 -21.938 -5.090 0.557 1.00 0.00 C ATOM 57 O ARG A 4 -20.744 -4.894 0.769 1.00 0.00 O ATOM 58 CB ARG A 4 -22.574 -6.805 2.280 1.00 0.00 C ATOM 59 CG ARG A 4 -22.805 -7.965 1.324 1.00 0.00 C ATOM 60 CD ARG A 4 -22.594 -9.301 2.028 1.00 0.00 C ATOM 61 NE ARG A 4 -22.942 -10.444 1.182 1.00 0.00 N ATOM 62 CZ ARG A 4 -22.217 -10.855 0.146 1.00 0.00 C ATOM 63 NH1 ARG A 4 -21.054 -10.283 -0.133 1.00 0.00 N ATOM 64 NH2 ARG A 4 -22.643 -11.868 -0.594 1.00 0.00 N ATOM 0 HA ARG A 4 -22.756 -4.683 2.483 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -21.533 -6.818 2.601 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -23.184 -6.958 3.170 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -23.818 -7.916 0.925 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -22.124 -7.884 0.477 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -21.552 -9.385 2.335 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -23.197 -9.328 2.936 1.00 0.00 H new ATOM 0 HE ARG A 4 -23.795 -10.958 1.401 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -20.708 -9.520 0.449 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -20.505 -10.606 -0.930 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -23.524 -12.329 -0.368 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -22.090 -12.186 -1.390 1.00 0.00 H new ATOM 78 N LYS A 5 -22.476 -5.025 -0.656 1.00 0.00 N ATOM 79 CA LYS A 5 -21.678 -4.712 -1.831 1.00 0.00 C ATOM 80 C LYS A 5 -21.037 -3.329 -1.710 1.00 0.00 C ATOM 81 O LYS A 5 -19.929 -3.107 -2.204 1.00 0.00 O ATOM 82 CB LYS A 5 -22.526 -4.832 -3.109 1.00 0.00 C ATOM 83 CG LYS A 5 -23.806 -3.996 -3.123 1.00 0.00 C ATOM 84 CD LYS A 5 -23.563 -2.550 -3.545 1.00 0.00 C ATOM 85 CE LYS A 5 -22.972 -2.448 -4.947 1.00 0.00 C ATOM 86 NZ LYS A 5 -23.861 -3.047 -5.981 1.00 0.00 N ATOM 0 H LYS A 5 -23.465 -5.186 -0.849 1.00 0.00 H new ATOM 0 HA LYS A 5 -20.869 -5.439 -1.898 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -21.912 -4.541 -3.962 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -22.794 -5.879 -3.251 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -24.525 -4.452 -3.803 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -24.254 -4.009 -2.129 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -24.504 -2.000 -3.509 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -22.888 -2.075 -2.833 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -22.793 -1.400 -5.188 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -22.005 -2.950 -4.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -23.476 -2.850 -6.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -23.917 -4.076 -5.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -24.812 -2.634 -5.902 1.00 0.00 H new ATOM 100 N HIS A 6 -21.726 -2.400 -1.043 1.00 0.00 N ATOM 101 CA HIS A 6 -21.194 -1.052 -0.869 1.00 0.00 C ATOM 102 C HIS A 6 -19.986 -1.074 0.062 1.00 0.00 C ATOM 103 O HIS A 6 -19.110 -0.219 -0.023 1.00 0.00 O ATOM 104 CB HIS A 6 -22.270 -0.061 -0.372 1.00 0.00 C ATOM 105 CG HIS A 6 -22.710 -0.195 1.067 1.00 0.00 C ATOM 106 ND1 HIS A 6 -22.436 -1.115 2.027 1.00 0.00 N flip ATOM 107 CD2 HIS A 6 -23.557 0.720 1.663 1.00 0.00 C flip ATOM 108 CE1 HIS A 6 -23.107 -0.738 3.163 1.00 0.00 C flip ATOM 109 NE2 HIS A 6 -23.775 0.371 2.917 1.00 0.00 N flip ATOM 0 H HIS A 6 -22.641 -2.556 -0.621 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.870 -0.695 -1.847 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -21.893 0.951 -0.519 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -23.149 -0.168 -1.007 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -23.977 1.588 1.177 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -23.090 -1.265 4.106 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -24.361 0.874 3.583 1.00 0.00 H new ATOM 118 N PHE A 7 -19.935 -2.082 0.926 1.00 0.00 N ATOM 119 CA PHE A 7 -18.829 -2.242 1.858 1.00 0.00 C ATOM 120 C PHE A 7 -17.659 -2.912 1.157 1.00 0.00 C ATOM 121 O PHE A 7 -16.513 -2.498 1.306 1.00 0.00 O ATOM 122 CB PHE A 7 -19.264 -3.070 3.072 1.00 0.00 C ATOM 123 CG PHE A 7 -18.174 -3.279 4.087 1.00 0.00 C ATOM 124 CD1 PHE A 7 -17.870 -4.553 4.541 1.00 0.00 C ATOM 125 CD2 PHE A 7 -17.456 -2.204 4.587 1.00 0.00 C ATOM 126 CE1 PHE A 7 -16.870 -4.750 5.474 1.00 0.00 C ATOM 127 CE2 PHE A 7 -16.454 -2.396 5.520 1.00 0.00 C ATOM 128 CZ PHE A 7 -16.162 -3.670 5.965 1.00 0.00 C ATOM 0 H PHE A 7 -20.652 -2.804 0.999 1.00 0.00 H new ATOM 0 HA PHE A 7 -18.519 -1.257 2.208 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -20.107 -2.575 3.555 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.619 -4.042 2.729 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -18.421 -5.401 4.161 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -17.682 -1.205 4.244 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -16.642 -5.748 5.819 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.900 -1.550 5.900 1.00 0.00 H new ATOM 0 HZ PHE A 7 -15.381 -3.822 6.696 1.00 0.00 H new ATOM 138 N ASN A 8 -17.965 -3.945 0.377 1.00 0.00 N ATOM 139 CA ASN A 8 -16.949 -4.679 -0.369 1.00 0.00 C ATOM 140 C ASN A 8 -16.197 -3.737 -1.298 1.00 0.00 C ATOM 141 O ASN A 8 -15.003 -3.906 -1.535 1.00 0.00 O ATOM 142 CB ASN A 8 -17.583 -5.820 -1.169 1.00 0.00 C ATOM 143 CG ASN A 8 -16.552 -6.651 -1.913 1.00 0.00 C ATOM 144 OD1 ASN A 8 -15.582 -7.126 -1.328 1.00 0.00 O ATOM 145 ND2 ASN A 8 -16.762 -6.845 -3.209 1.00 0.00 N ATOM 0 H ASN A 8 -18.914 -4.294 0.245 1.00 0.00 H new ATOM 0 HA ASN A 8 -16.244 -5.110 0.342 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -18.146 -6.464 -0.493 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -18.296 -5.407 -1.883 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -16.106 -7.405 -3.754 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -17.579 -6.434 -3.660 1.00 0.00 H new ATOM 152 N LYS A 9 -16.902 -2.733 -1.811 1.00 0.00 N ATOM 153 CA LYS A 9 -16.294 -1.753 -2.701 1.00 0.00 C ATOM 154 C LYS A 9 -15.169 -1.023 -1.968 1.00 0.00 C ATOM 155 O LYS A 9 -14.102 -0.771 -2.529 1.00 0.00 O ATOM 156 CB LYS A 9 -17.344 -0.753 -3.196 1.00 0.00 C ATOM 157 CG LYS A 9 -16.840 0.177 -4.294 1.00 0.00 C ATOM 158 CD LYS A 9 -16.355 -0.596 -5.514 1.00 0.00 C ATOM 159 CE LYS A 9 -17.467 -1.431 -6.135 1.00 0.00 C ATOM 160 NZ LYS A 9 -16.970 -2.266 -7.264 1.00 0.00 N ATOM 0 H LYS A 9 -17.893 -2.578 -1.625 1.00 0.00 H new ATOM 0 HA LYS A 9 -15.880 -2.269 -3.567 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -18.209 -1.303 -3.567 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -17.686 -0.153 -2.353 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -17.639 0.857 -4.589 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -16.027 0.790 -3.906 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -15.968 0.102 -6.256 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -15.529 -1.247 -5.227 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -17.906 -2.075 -5.373 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -18.259 -0.773 -6.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -17.757 -2.819 -7.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -16.574 -1.651 -8.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -16.232 -2.912 -6.919 1.00 0.00 H new ATOM 174 N LEU A 10 -15.414 -0.713 -0.699 1.00 0.00 N ATOM 175 CA LEU A 10 -14.425 -0.043 0.133 1.00 0.00 C ATOM 176 C LEU A 10 -13.301 -1.013 0.437 1.00 0.00 C ATOM 177 O LEU A 10 -12.131 -0.659 0.379 1.00 0.00 O ATOM 178 CB LEU A 10 -15.039 0.431 1.454 1.00 0.00 C ATOM 179 CG LEU A 10 -16.499 0.881 1.386 1.00 0.00 C ATOM 180 CD1 LEU A 10 -17.001 1.256 2.771 1.00 0.00 C ATOM 181 CD2 LEU A 10 -16.665 2.044 0.419 1.00 0.00 C ATOM 0 H LEU A 10 -16.293 -0.917 -0.224 1.00 0.00 H new ATOM 0 HA LEU A 10 -14.053 0.827 -0.408 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -14.961 -0.378 2.180 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.441 1.259 1.835 1.00 0.00 H new ATOM 0 HG LEU A 10 -17.097 0.049 1.015 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -18.042 1.574 2.707 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -16.926 0.392 3.432 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -16.396 2.071 3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -17.712 2.345 0.389 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -16.055 2.884 0.752 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -16.347 1.737 -0.577 1.00 0.00 H new ATOM 193 N VAL A 11 -13.687 -2.248 0.756 1.00 0.00 N ATOM 194 CA VAL A 11 -12.740 -3.308 1.074 1.00 0.00 C ATOM 195 C VAL A 11 -11.771 -3.517 -0.078 1.00 0.00 C ATOM 196 O VAL A 11 -10.610 -3.851 0.129 1.00 0.00 O ATOM 197 CB VAL A 11 -13.456 -4.640 1.387 1.00 0.00 C ATOM 198 CG1 VAL A 11 -12.444 -5.742 1.671 1.00 0.00 C ATOM 199 CG2 VAL A 11 -14.412 -4.473 2.563 1.00 0.00 C ATOM 0 H VAL A 11 -14.664 -2.538 0.800 1.00 0.00 H new ATOM 0 HA VAL A 11 -12.193 -2.995 1.963 1.00 0.00 H new ATOM 0 HB VAL A 11 -14.037 -4.928 0.511 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -12.970 -6.672 1.889 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -11.805 -5.883 0.799 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.832 -5.462 2.528 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -14.907 -5.423 2.768 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -13.853 -4.158 3.444 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -15.161 -3.719 2.319 1.00 0.00 H new ATOM 209 N LYS A 12 -12.258 -3.307 -1.296 1.00 0.00 N ATOM 210 CA LYS A 12 -11.433 -3.461 -2.485 1.00 0.00 C ATOM 211 C LYS A 12 -10.229 -2.530 -2.382 1.00 0.00 C ATOM 212 O LYS A 12 -9.107 -2.888 -2.743 1.00 0.00 O ATOM 213 CB LYS A 12 -12.246 -3.141 -3.744 1.00 0.00 C ATOM 214 CG LYS A 12 -11.680 -3.752 -5.018 1.00 0.00 C ATOM 215 CD LYS A 12 -12.300 -5.112 -5.326 1.00 0.00 C ATOM 216 CE LYS A 12 -12.108 -6.107 -4.190 1.00 0.00 C ATOM 217 NZ LYS A 12 -12.626 -7.460 -4.538 1.00 0.00 N ATOM 0 H LYS A 12 -13.221 -3.029 -1.484 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.089 -4.493 -2.555 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.267 -3.497 -3.605 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.299 -2.059 -3.865 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.857 -3.075 -5.854 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.600 -3.860 -4.919 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.365 -4.987 -5.520 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.855 -5.514 -6.236 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.048 -6.177 -3.945 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.618 -5.742 -3.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.475 -8.106 -3.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.643 -7.399 -4.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.122 -7.821 -5.373 1.00 0.00 H new ATOM 231 N LYS A 13 -10.479 -1.336 -1.857 1.00 0.00 N ATOM 232 CA LYS A 13 -9.436 -0.346 -1.667 1.00 0.00 C ATOM 233 C LYS A 13 -8.659 -0.658 -0.395 1.00 0.00 C ATOM 234 O LYS A 13 -7.448 -0.494 -0.352 1.00 0.00 O ATOM 235 CB LYS A 13 -10.035 1.057 -1.575 1.00 0.00 C ATOM 236 CG LYS A 13 -8.989 2.163 -1.504 1.00 0.00 C ATOM 237 CD LYS A 13 -9.272 3.132 -0.365 1.00 0.00 C ATOM 238 CE LYS A 13 -10.643 3.780 -0.500 1.00 0.00 C ATOM 239 NZ LYS A 13 -10.921 4.724 0.618 1.00 0.00 N ATOM 0 H LYS A 13 -11.405 -1.032 -1.554 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.763 -0.380 -2.524 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.674 1.228 -2.441 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.672 1.114 -0.693 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.001 1.722 -1.370 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.970 2.707 -2.448 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.213 2.602 0.586 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.505 3.906 -0.347 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.701 4.313 -1.449 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.410 3.006 -0.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.863 5.145 0.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.890 4.210 1.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.203 5.477 0.623 1.00 0.00 H new ATOM 253 N VAL A 14 -9.373 -1.117 0.633 1.00 0.00 N ATOM 254 CA VAL A 14 -8.770 -1.463 1.915 1.00 0.00 C ATOM 255 C VAL A 14 -7.659 -2.479 1.724 1.00 0.00 C ATOM 256 O VAL A 14 -6.610 -2.375 2.339 1.00 0.00 O ATOM 257 CB VAL A 14 -9.818 -2.034 2.902 1.00 0.00 C ATOM 258 CG1 VAL A 14 -9.152 -2.534 4.178 1.00 0.00 C ATOM 259 CG2 VAL A 14 -10.877 -0.988 3.227 1.00 0.00 C ATOM 0 H VAL A 14 -10.383 -1.258 0.598 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.360 -0.545 2.336 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.306 -2.881 2.420 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -9.911 -2.930 4.853 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.439 -3.321 3.932 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.629 -1.709 4.663 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.603 -1.409 3.922 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -10.402 -0.119 3.682 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -11.384 -0.687 2.310 1.00 0.00 H new ATOM 269 N LYS A 15 -7.895 -3.451 0.857 1.00 0.00 N ATOM 270 CA LYS A 15 -6.908 -4.481 0.575 1.00 0.00 C ATOM 271 C LYS A 15 -5.624 -3.832 0.080 1.00 0.00 C ATOM 272 O LYS A 15 -4.524 -4.188 0.505 1.00 0.00 O ATOM 273 CB LYS A 15 -7.447 -5.458 -0.477 1.00 0.00 C ATOM 274 CG LYS A 15 -6.728 -6.798 -0.496 1.00 0.00 C ATOM 275 CD LYS A 15 -7.021 -7.600 0.764 1.00 0.00 C ATOM 276 CE LYS A 15 -6.311 -8.944 0.755 1.00 0.00 C ATOM 277 NZ LYS A 15 -4.829 -8.796 0.783 1.00 0.00 N ATOM 0 H LYS A 15 -8.766 -3.548 0.334 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.700 -5.037 1.489 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.508 -5.628 -0.292 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.365 -4.998 -1.462 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.038 -7.367 -1.372 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.654 -6.636 -0.585 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.709 -7.030 1.639 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.096 -7.757 0.853 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.633 -9.529 1.617 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.602 -9.501 -0.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.390 -9.725 0.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.501 -8.413 -0.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.559 -8.146 1.549 1.00 0.00 H new ATOM 291 N HIS A 16 -5.782 -2.855 -0.810 1.00 0.00 N ATOM 292 CA HIS A 16 -4.651 -2.124 -1.359 1.00 0.00 C ATOM 293 C HIS A 16 -4.016 -1.256 -0.282 1.00 0.00 C ATOM 294 O HIS A 16 -2.806 -1.126 -0.221 1.00 0.00 O ATOM 295 CB HIS A 16 -5.091 -1.240 -2.532 1.00 0.00 C ATOM 296 CG HIS A 16 -3.947 -0.632 -3.287 1.00 0.00 C ATOM 297 ND1 HIS A 16 -3.109 -1.367 -4.096 1.00 0.00 N ATOM 298 CD2 HIS A 16 -3.492 0.645 -3.343 1.00 0.00 C ATOM 299 CE1 HIS A 16 -2.191 -0.572 -4.617 1.00 0.00 C ATOM 300 NE2 HIS A 16 -2.397 0.655 -4.177 1.00 0.00 N ATOM 0 H HIS A 16 -6.689 -2.553 -1.166 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.922 -2.850 -1.720 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.693 -1.835 -3.219 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.731 -0.443 -2.155 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.912 1.497 -2.828 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.403 -0.876 -5.291 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.838 1.474 -4.415 1.00 0.00 H new ATOM 309 N THR A 17 -4.854 -0.671 0.565 1.00 0.00 N ATOM 310 CA THR A 17 -4.392 0.187 1.645 1.00 0.00 C ATOM 311 C THR A 17 -3.496 -0.598 2.589 1.00 0.00 C ATOM 312 O THR A 17 -2.433 -0.128 2.985 1.00 0.00 O ATOM 313 CB THR A 17 -5.580 0.779 2.436 1.00 0.00 C ATOM 314 OG1 THR A 17 -6.477 1.458 1.543 1.00 0.00 O ATOM 315 CG2 THR A 17 -5.096 1.749 3.505 1.00 0.00 C ATOM 0 H THR A 17 -5.867 -0.778 0.522 1.00 0.00 H new ATOM 0 HA THR A 17 -3.828 1.008 1.202 1.00 0.00 H new ATOM 0 HB THR A 17 -6.103 -0.043 2.924 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.874 0.811 0.923 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.952 2.151 4.046 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.440 1.226 4.201 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.549 2.566 3.034 1.00 0.00 H new