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+ -178:sc= 0 (180deg=-0.0123) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.13 F(o=-1.5,f=-0.13) USER MOD Single : A 8 ASN : amide:sc= -0.264 K(o=-0.26,f=-1.6) 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+ 148:sc= -1.14 (180deg=-2.54!) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 71:sc= 0.772 USER MOD ----------------------------------------------------------------- ATOM 54 N ARG A 4 -24.379 -4.814 0.507 1.00 0.00 N ATOM 55 CA ARG A 4 -23.095 -5.243 1.072 1.00 0.00 C ATOM 56 C ARG A 4 -21.975 -5.184 0.034 1.00 0.00 C ATOM 57 O ARG A 4 -20.795 -5.177 0.387 1.00 0.00 O ATOM 58 CB ARG A 4 -23.200 -6.655 1.660 1.00 0.00 C ATOM 59 CG ARG A 4 -24.223 -6.783 2.782 1.00 0.00 C ATOM 60 CD ARG A 4 -23.584 -6.648 4.159 1.00 0.00 C ATOM 61 NE ARG A 4 -23.059 -5.306 4.416 1.00 0.00 N ATOM 62 CZ ARG A 4 -22.316 -4.993 5.474 1.00 0.00 C ATOM 63 NH1 ARG A 4 -22.001 -5.922 6.364 1.00 0.00 N ATOM 64 NH2 ARG A 4 -21.894 -3.750 5.649 1.00 0.00 N ATOM 0 HA ARG A 4 -22.847 -4.548 1.874 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -23.461 -7.351 0.863 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -22.222 -6.954 2.037 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -24.990 -6.017 2.662 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -24.723 -7.749 2.708 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -24.322 -6.896 4.922 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -22.775 -7.373 4.251 1.00 0.00 H new ATOM 0 HE ARG A 4 -23.275 -4.569 3.745 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -22.328 -6.880 6.239 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -21.431 -5.679 7.174 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -22.139 -3.028 4.971 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -21.324 -3.514 6.462 1.00 0.00 H new ATOM 78 N LYS A 5 -22.340 -5.135 -1.243 1.00 0.00 N ATOM 79 CA LYS A 5 -21.355 -5.071 -2.305 1.00 0.00 C ATOM 80 C LYS A 5 -20.581 -3.761 -2.228 1.00 0.00 C ATOM 81 O LYS A 5 -19.373 -3.746 -2.417 1.00 0.00 O ATOM 82 CB LYS A 5 -22.013 -5.206 -3.684 1.00 0.00 C ATOM 83 CG LYS A 5 -22.675 -3.930 -4.179 1.00 0.00 C ATOM 84 CD LYS A 5 -23.132 -4.057 -5.623 1.00 0.00 C ATOM 85 CE LYS A 5 -23.599 -2.721 -6.183 1.00 0.00 C ATOM 86 NZ LYS A 5 -24.799 -2.201 -5.468 1.00 0.00 N ATOM 0 H LYS A 5 -23.309 -5.139 -1.562 1.00 0.00 H new ATOM 0 HA LYS A 5 -20.667 -5.906 -2.172 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -21.258 -5.516 -4.407 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -22.760 -5.999 -3.643 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -23.531 -3.695 -3.546 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -21.975 -3.099 -4.091 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -22.313 -4.441 -6.232 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -23.943 -4.782 -5.686 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -22.790 -1.994 -6.108 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -23.829 -2.833 -7.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -25.103 -1.307 -5.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -25.570 -2.896 -5.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -24.563 -2.036 -4.469 1.00 0.00 H new ATOM 100 N HIS A 6 -21.286 -2.658 -1.954 1.00 0.00 N ATOM 101 CA HIS A 6 -20.633 -1.354 -1.870 1.00 0.00 C ATOM 102 C HIS A 6 -19.681 -1.310 -0.681 1.00 0.00 C ATOM 103 O HIS A 6 -18.712 -0.553 -0.676 1.00 0.00 O ATOM 104 CB HIS A 6 -21.648 -0.190 -1.840 1.00 0.00 C ATOM 105 CG HIS A 6 -22.410 0.023 -0.558 1.00 0.00 C ATOM 106 ND1 HIS A 6 -22.563 -0.739 0.552 1.00 0.00 N flip ATOM 107 CD2 HIS A 6 -23.152 1.162 -0.334 1.00 0.00 C flip ATOM 108 CE1 HIS A 6 -23.385 -0.048 1.415 1.00 0.00 C flip ATOM 109 NE2 HIS A 6 -23.723 1.096 0.851 1.00 0.00 N flip ATOM 0 H HIS A 6 -22.293 -2.644 -1.789 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.046 -1.219 -2.779 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -21.114 0.731 -2.073 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -22.370 -0.350 -2.640 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -23.251 1.985 -1.026 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -23.700 -0.386 2.391 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -24.325 1.809 1.263 1.00 0.00 H new ATOM 118 N PHE A 7 -19.934 -2.169 0.300 1.00 0.00 N ATOM 119 CA PHE A 7 -19.075 -2.270 1.469 1.00 0.00 C ATOM 120 C PHE A 7 -17.810 -3.020 1.079 1.00 0.00 C ATOM 121 O PHE A 7 -16.702 -2.640 1.434 1.00 0.00 O ATOM 122 CB PHE A 7 -19.795 -3.004 2.602 1.00 0.00 C ATOM 123 CG PHE A 7 -18.996 -3.088 3.873 1.00 0.00 C ATOM 124 CD1 PHE A 7 -18.740 -4.315 4.465 1.00 0.00 C ATOM 125 CD2 PHE A 7 -18.509 -1.941 4.477 1.00 0.00 C ATOM 126 CE1 PHE A 7 -18.012 -4.394 5.636 1.00 0.00 C ATOM 127 CE2 PHE A 7 -17.780 -2.015 5.646 1.00 0.00 C ATOM 128 CZ PHE A 7 -17.530 -3.242 6.228 1.00 0.00 C ATOM 0 H PHE A 7 -20.730 -2.806 0.307 1.00 0.00 H new ATOM 0 HA PHE A 7 -18.821 -1.271 1.823 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -20.738 -2.498 2.809 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -20.041 -4.013 2.271 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -19.114 -5.218 4.006 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -18.702 -0.978 4.028 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -17.820 -5.355 6.089 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -17.405 -1.113 6.106 1.00 0.00 H new ATOM 0 HZ PHE A 7 -16.959 -3.301 7.143 1.00 0.00 H new ATOM 138 N ASN A 8 -17.996 -4.088 0.318 1.00 0.00 N ATOM 139 CA ASN A 8 -16.887 -4.894 -0.154 1.00 0.00 C ATOM 140 C ASN A 8 -15.963 -4.045 -1.014 1.00 0.00 C ATOM 141 O ASN A 8 -14.749 -4.134 -0.901 1.00 0.00 O ATOM 142 CB ASN A 8 -17.416 -6.091 -0.953 1.00 0.00 C ATOM 143 CG ASN A 8 -16.313 -6.988 -1.488 1.00 0.00 C ATOM 144 OD1 ASN A 8 -15.519 -6.585 -2.334 1.00 0.00 O ATOM 145 ND2 ASN A 8 -16.256 -8.217 -0.993 1.00 0.00 N ATOM 0 H ASN A 8 -18.913 -4.416 0.014 1.00 0.00 H new ATOM 0 HA ASN A 8 -16.323 -5.268 0.700 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -18.078 -6.680 -0.318 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -18.016 -5.726 -1.787 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -15.535 -8.863 -1.314 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -16.933 -8.516 -0.291 1.00 0.00 H new ATOM 152 N LYS A 9 -16.557 -3.214 -1.866 1.00 0.00 N ATOM 153 CA LYS A 9 -15.796 -2.340 -2.756 1.00 0.00 C ATOM 154 C LYS A 9 -14.825 -1.454 -1.986 1.00 0.00 C ATOM 155 O LYS A 9 -13.662 -1.327 -2.370 1.00 0.00 O ATOM 156 CB LYS A 9 -16.740 -1.475 -3.598 1.00 0.00 C ATOM 157 CG LYS A 9 -17.653 -2.280 -4.511 1.00 0.00 C ATOM 158 CD LYS A 9 -16.864 -3.157 -5.468 1.00 0.00 C ATOM 159 CE LYS A 9 -17.763 -4.146 -6.193 1.00 0.00 C ATOM 160 NZ LYS A 9 -16.999 -4.979 -7.163 1.00 0.00 N ATOM 0 H LYS A 9 -17.569 -3.127 -1.959 1.00 0.00 H new ATOM 0 HA LYS A 9 -15.212 -2.981 -3.417 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -17.351 -0.866 -2.932 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -16.148 -0.789 -4.204 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -18.313 -2.903 -3.907 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -18.288 -1.601 -5.080 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -16.350 -2.530 -6.197 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -16.096 -3.699 -4.916 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -18.253 -4.793 -5.465 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -18.549 -3.605 -6.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -17.646 -5.641 -7.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -16.552 -4.364 -7.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -16.265 -5.515 -6.658 1.00 0.00 H new ATOM 174 N LEU A 10 -15.292 -0.841 -0.904 1.00 0.00 N ATOM 175 CA LEU A 10 -14.429 0.024 -0.112 1.00 0.00 C ATOM 176 C LEU A 10 -13.418 -0.809 0.669 1.00 0.00 C ATOM 177 O LEU A 10 -12.274 -0.400 0.825 1.00 0.00 O ATOM 178 CB LEU A 10 -15.242 0.951 0.810 1.00 0.00 C ATOM 179 CG LEU A 10 -16.104 0.274 1.880 1.00 0.00 C ATOM 180 CD1 LEU A 10 -15.306 0.026 3.154 1.00 0.00 C ATOM 181 CD2 LEU A 10 -17.341 1.111 2.175 1.00 0.00 C ATOM 0 H LEU A 10 -16.248 -0.925 -0.560 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.878 0.671 -0.794 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -14.548 1.627 1.310 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -15.893 1.565 0.187 1.00 0.00 H new ATOM 0 HG LEU A 10 -16.424 -0.694 1.493 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -15.944 -0.455 3.895 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -14.457 -0.620 2.931 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -14.945 0.976 3.548 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -17.942 0.616 2.937 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -17.038 2.094 2.534 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -17.930 1.223 1.265 1.00 0.00 H new ATOM 193 N VAL A 11 -13.836 -1.988 1.131 1.00 0.00 N ATOM 194 CA VAL A 11 -12.944 -2.877 1.874 1.00 0.00 C ATOM 195 C VAL A 11 -11.781 -3.330 0.999 1.00 0.00 C ATOM 196 O VAL A 11 -10.661 -3.428 1.468 1.00 0.00 O ATOM 197 CB VAL A 11 -13.681 -4.115 2.429 1.00 0.00 C ATOM 198 CG1 VAL A 11 -12.691 -5.112 3.022 1.00 0.00 C ATOM 199 CG2 VAL A 11 -14.708 -3.700 3.474 1.00 0.00 C ATOM 0 H VAL A 11 -14.782 -2.348 1.004 1.00 0.00 H new ATOM 0 HA VAL A 11 -12.565 -2.303 2.719 1.00 0.00 H new ATOM 0 HB VAL A 11 -14.202 -4.600 1.604 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -13.232 -5.976 3.407 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -11.993 -5.435 2.249 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -12.139 -4.638 3.834 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -15.218 -4.585 3.854 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -14.205 -3.190 4.296 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -15.437 -3.028 3.021 1.00 0.00 H new ATOM 209 N LYS A 12 -12.045 -3.586 -0.278 1.00 0.00 N ATOM 210 CA LYS A 12 -10.991 -4.005 -1.200 1.00 0.00 C ATOM 211 C LYS A 12 -9.879 -2.966 -1.193 1.00 0.00 C ATOM 212 O LYS A 12 -8.692 -3.293 -1.190 1.00 0.00 O ATOM 213 CB LYS A 12 -11.534 -4.153 -2.627 1.00 0.00 C ATOM 214 CG LYS A 12 -12.606 -5.222 -2.803 1.00 0.00 C ATOM 215 CD LYS A 12 -12.060 -6.634 -2.638 1.00 0.00 C ATOM 216 CE LYS A 12 -12.262 -7.165 -1.226 1.00 0.00 C ATOM 217 NZ LYS A 12 -11.836 -8.589 -1.104 1.00 0.00 N ATOM 0 H LYS A 12 -12.972 -3.512 -0.697 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.609 -4.972 -0.873 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -11.943 -3.194 -2.945 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.702 -4.381 -3.294 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.401 -5.057 -2.076 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.053 -5.123 -3.792 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.553 -7.298 -3.348 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.997 -6.642 -2.879 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.695 -6.554 -0.523 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.313 -7.075 -0.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.989 -8.915 -0.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.395 -9.176 -1.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.827 -8.671 -1.342 1.00 0.00 H new ATOM 231 N LYS A 13 -10.292 -1.705 -1.177 1.00 0.00 N ATOM 232 CA LYS A 13 -9.372 -0.584 -1.151 1.00 0.00 C ATOM 233 C LYS A 13 -8.744 -0.444 0.227 1.00 0.00 C ATOM 234 O LYS A 13 -7.572 -0.138 0.341 1.00 0.00 O ATOM 235 CB LYS A 13 -10.097 0.710 -1.539 1.00 0.00 C ATOM 236 CG LYS A 13 -10.242 0.909 -3.044 1.00 0.00 C ATOM 237 CD LYS A 13 -10.924 -0.273 -3.716 1.00 0.00 C ATOM 238 CE LYS A 13 -10.978 -0.097 -5.226 1.00 0.00 C ATOM 239 NZ LYS A 13 -11.516 -1.307 -5.906 1.00 0.00 N ATOM 0 H LYS A 13 -11.275 -1.435 -1.182 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.580 -0.770 -1.876 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -11.088 0.710 -1.085 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.555 1.558 -1.121 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.817 1.815 -3.235 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.257 1.057 -3.486 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.387 -1.190 -3.474 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.935 -0.382 -3.324 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.601 0.764 -5.469 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.978 0.117 -5.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.537 -1.147 -6.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.907 -2.123 -5.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.480 -1.497 -5.566 1.00 0.00 H new ATOM 253 N VAL A 14 -9.538 -0.684 1.265 1.00 0.00 N ATOM 254 CA VAL A 14 -9.066 -0.593 2.643 1.00 0.00 C ATOM 255 C VAL A 14 -7.928 -1.575 2.894 1.00 0.00 C ATOM 256 O VAL A 14 -6.880 -1.202 3.394 1.00 0.00 O ATOM 257 CB VAL A 14 -10.210 -0.867 3.647 1.00 0.00 C ATOM 258 CG1 VAL A 14 -9.669 -1.043 5.061 1.00 0.00 C ATOM 259 CG2 VAL A 14 -11.239 0.255 3.606 1.00 0.00 C ATOM 0 H VAL A 14 -10.520 -0.945 1.177 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.702 0.423 2.793 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.698 -1.797 3.354 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -10.495 -1.234 5.746 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.977 -1.885 5.084 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -9.147 -0.136 5.367 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -12.036 0.044 4.319 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -10.759 1.198 3.866 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -11.659 0.327 2.603 1.00 0.00 H new ATOM 269 N LYS A 15 -8.143 -2.830 2.531 1.00 0.00 N ATOM 270 CA LYS A 15 -7.138 -3.864 2.708 1.00 0.00 C ATOM 271 C LYS A 15 -5.869 -3.489 1.965 1.00 0.00 C ATOM 272 O LYS A 15 -4.766 -3.682 2.473 1.00 0.00 O ATOM 273 CB LYS A 15 -7.661 -5.221 2.219 1.00 0.00 C ATOM 274 CG LYS A 15 -8.872 -5.725 2.994 1.00 0.00 C ATOM 275 CD LYS A 15 -8.556 -5.987 4.464 1.00 0.00 C ATOM 276 CE LYS A 15 -7.936 -7.363 4.689 1.00 0.00 C ATOM 277 NZ LYS A 15 -6.583 -7.495 4.077 1.00 0.00 N ATOM 0 H LYS A 15 -9.012 -3.158 2.109 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.913 -3.949 3.771 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.923 -5.141 1.164 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.861 -5.957 2.293 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.676 -4.992 2.923 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.237 -6.644 2.535 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.873 -5.220 4.828 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.471 -5.904 5.050 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.865 -7.554 5.760 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.594 -8.125 4.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.003 -8.139 4.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.673 -7.877 3.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.127 -6.561 4.037 1.00 0.00 H new ATOM 291 N HIS A 16 -6.030 -2.936 0.767 1.00 0.00 N ATOM 292 CA HIS A 16 -4.883 -2.522 -0.024 1.00 0.00 C ATOM 293 C HIS A 16 -4.162 -1.362 0.641 1.00 0.00 C ATOM 294 O HIS A 16 -2.956 -1.354 0.704 1.00 0.00 O ATOM 295 CB HIS A 16 -5.287 -2.106 -1.436 1.00 0.00 C ATOM 296 CG HIS A 16 -4.121 -1.632 -2.250 1.00 0.00 C ATOM 297 ND1 HIS A 16 -3.145 -2.480 -2.732 1.00 0.00 N ATOM 298 CD2 HIS A 16 -3.753 -0.386 -2.633 1.00 0.00 C ATOM 299 CE1 HIS A 16 -2.230 -1.776 -3.373 1.00 0.00 C ATOM 300 NE2 HIS A 16 -2.577 -0.508 -3.328 1.00 0.00 N ATOM 0 H HIS A 16 -6.935 -2.767 0.328 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.219 -3.384 -0.089 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.758 -2.950 -1.939 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.032 -1.313 -1.378 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.286 0.531 -2.429 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.348 -2.173 -3.852 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -2.054 0.263 -3.744 1.00 0.00 H new ATOM 309 N THR A 17 -4.910 -0.379 1.119 1.00 0.00 N ATOM 310 CA THR A 17 -4.322 0.791 1.762 1.00 0.00 C ATOM 311 C THR A 17 -3.556 0.393 3.019 1.00 0.00 C ATOM 312 O THR A 17 -2.418 0.810 3.222 1.00 0.00 O ATOM 313 CB THR A 17 -5.403 1.837 2.115 1.00 0.00 C ATOM 314 OG1 THR A 17 -6.084 2.256 0.923 1.00 0.00 O ATOM 315 CG2 THR A 17 -4.793 3.051 2.803 1.00 0.00 C ATOM 0 H THR A 17 -5.929 -0.367 1.074 1.00 0.00 H new ATOM 0 HA THR A 17 -3.626 1.239 1.052 1.00 0.00 H new ATOM 0 HB THR A 17 -6.110 1.371 2.801 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.647 1.524 0.593 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.579 3.769 3.039 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.300 2.738 3.723 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.063 3.516 2.140 1.00 0.00 H new