USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=5 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+ -170:sc= 0 (180deg=-0.0496) USER MOD Single : A 6 HIS : no HD1:sc=-0.00614 X(o=-0.0061,f=0) USER MOD Single : A 8 ASN : amide:sc= -0.0686 X(o=-0.069,f=-0.047) USER MOD Single : A 9 LYS NZ :NH3+ -116:sc= 0.501 (180deg=0.248) USER MOD Single : A 12 LYS NZ :NH3+ 171:sc=-0.00181 (180deg=-0.131) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 165:sc= -0.0584 (180deg=-0.309) 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= 0.642 USER MOD ----------------------------------------------------------------- ATOM 54 N ARG A 4 -23.460 -3.931 2.128 1.00 0.00 N ATOM 55 CA ARG A 4 -22.529 -4.592 1.223 1.00 0.00 C ATOM 56 C ARG A 4 -22.024 -3.637 0.140 1.00 0.00 C ATOM 57 O ARG A 4 -20.952 -3.837 -0.420 1.00 0.00 O ATOM 58 CB ARG A 4 -23.228 -5.789 0.574 1.00 0.00 C ATOM 59 CG ARG A 4 -22.292 -6.751 -0.133 1.00 0.00 C ATOM 60 CD ARG A 4 -23.065 -7.909 -0.747 1.00 0.00 C ATOM 61 NE ARG A 4 -22.182 -8.945 -1.273 1.00 0.00 N ATOM 62 CZ ARG A 4 -22.608 -10.031 -1.909 1.00 0.00 C ATOM 63 NH1 ARG A 4 -23.902 -10.201 -2.147 1.00 0.00 N ATOM 64 NH2 ARG A 4 -21.737 -10.939 -2.329 1.00 0.00 N ATOM 0 HA ARG A 4 -21.666 -4.926 1.799 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -23.778 -6.334 1.342 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -23.962 -5.421 -0.143 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -21.741 -6.223 -0.911 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -21.556 -7.134 0.574 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -23.724 -8.343 0.005 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -23.701 -7.534 -1.549 1.00 0.00 H new ATOM 0 HE ARG A 4 -21.177 -8.828 -1.145 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -24.574 -9.497 -1.841 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -24.225 -11.036 -2.636 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -20.740 -10.804 -2.164 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -22.065 -11.773 -2.817 1.00 0.00 H new ATOM 78 N LYS A 5 -22.820 -2.618 -0.171 1.00 0.00 N ATOM 79 CA LYS A 5 -22.462 -1.656 -1.212 1.00 0.00 C ATOM 80 C LYS A 5 -21.165 -0.917 -0.892 1.00 0.00 C ATOM 81 O LYS A 5 -20.179 -1.051 -1.620 1.00 0.00 O ATOM 82 CB LYS A 5 -23.589 -0.646 -1.421 1.00 0.00 C ATOM 83 CG LYS A 5 -24.933 -1.290 -1.709 1.00 0.00 C ATOM 84 CD LYS A 5 -26.023 -0.247 -1.892 1.00 0.00 C ATOM 85 CE LYS A 5 -27.407 -0.857 -1.748 1.00 0.00 C ATOM 86 NZ LYS A 5 -27.638 -1.967 -2.717 1.00 0.00 N ATOM 0 H LYS A 5 -23.716 -2.436 0.281 1.00 0.00 H new ATOM 0 HA LYS A 5 -22.307 -2.225 -2.129 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -23.677 -0.022 -0.531 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -23.326 0.014 -2.248 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -24.859 -1.902 -2.608 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -25.201 -1.958 -0.890 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -25.896 0.547 -1.156 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -25.927 0.212 -2.876 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -27.533 -1.232 -0.732 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -28.160 -0.084 -1.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -28.642 -2.239 -2.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -27.380 -1.652 -3.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -27.053 -2.786 -2.453 1.00 0.00 H new ATOM 100 N HIS A 6 -21.157 -0.121 0.181 1.00 0.00 N ATOM 101 CA HIS A 6 -19.951 0.631 0.531 1.00 0.00 C ATOM 102 C HIS A 6 -18.854 -0.296 1.046 1.00 0.00 C ATOM 103 O HIS A 6 -17.669 0.018 0.942 1.00 0.00 O ATOM 104 CB HIS A 6 -20.227 1.788 1.513 1.00 0.00 C ATOM 105 CG HIS A 6 -20.622 1.403 2.908 1.00 0.00 C ATOM 106 ND1 HIS A 6 -20.408 2.233 3.986 1.00 0.00 N ATOM 107 CD2 HIS A 6 -21.235 0.307 3.402 1.00 0.00 C ATOM 108 CE1 HIS A 6 -20.867 1.663 5.080 1.00 0.00 C ATOM 109 NE2 HIS A 6 -21.376 0.492 4.761 1.00 0.00 N ATOM 0 H HIS A 6 -21.950 0.017 0.807 1.00 0.00 H new ATOM 0 HA HIS A 6 -19.596 1.096 -0.389 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -19.332 2.407 1.571 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -21.018 2.410 1.094 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -21.556 -0.556 2.837 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -20.832 2.086 6.073 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -21.803 -0.168 5.411 1.00 0.00 H new ATOM 118 N PHE A 7 -19.246 -1.454 1.571 1.00 0.00 N ATOM 119 CA PHE A 7 -18.277 -2.429 2.061 1.00 0.00 C ATOM 120 C PHE A 7 -17.469 -2.990 0.889 1.00 0.00 C ATOM 121 O PHE A 7 -16.246 -3.108 0.957 1.00 0.00 O ATOM 122 CB PHE A 7 -18.986 -3.568 2.799 1.00 0.00 C ATOM 123 CG PHE A 7 -18.061 -4.666 3.250 1.00 0.00 C ATOM 124 CD1 PHE A 7 -16.948 -4.380 4.026 1.00 0.00 C ATOM 125 CD2 PHE A 7 -18.303 -5.983 2.892 1.00 0.00 C ATOM 126 CE1 PHE A 7 -16.095 -5.387 4.435 1.00 0.00 C ATOM 127 CE2 PHE A 7 -17.453 -6.994 3.300 1.00 0.00 C ATOM 128 CZ PHE A 7 -16.348 -6.695 4.073 1.00 0.00 C ATOM 0 H PHE A 7 -20.221 -1.738 1.668 1.00 0.00 H new ATOM 0 HA PHE A 7 -17.603 -1.931 2.758 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -19.502 -3.160 3.668 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.748 -3.993 2.146 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -16.746 -3.359 4.314 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -19.165 -6.222 2.287 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -15.231 -5.151 5.038 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -17.653 -8.016 3.015 1.00 0.00 H new ATOM 0 HZ PHE A 7 -15.683 -7.483 4.394 1.00 0.00 H new ATOM 138 N ASN A 8 -18.173 -3.320 -0.189 1.00 0.00 N ATOM 139 CA ASN A 8 -17.555 -3.864 -1.394 1.00 0.00 C ATOM 140 C ASN A 8 -16.556 -2.872 -1.978 1.00 0.00 C ATOM 141 O ASN A 8 -15.565 -3.263 -2.592 1.00 0.00 O ATOM 142 CB ASN A 8 -18.628 -4.218 -2.430 1.00 0.00 C ATOM 143 CG ASN A 8 -18.048 -4.818 -3.701 1.00 0.00 C ATOM 144 OD1 ASN A 8 -17.236 -5.737 -3.654 1.00 0.00 O ATOM 145 ND2 ASN A 8 -18.492 -4.324 -4.852 1.00 0.00 N ATOM 0 H ASN A 8 -19.186 -3.218 -0.252 1.00 0.00 H new ATOM 0 HA ASN A 8 -17.018 -4.774 -1.126 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -19.332 -4.924 -1.990 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -19.192 -3.320 -2.683 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -18.158 -4.709 -5.735 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -19.167 -3.560 -4.852 1.00 0.00 H new ATOM 152 N LYS A 9 -16.811 -1.584 -1.772 1.00 0.00 N ATOM 153 CA LYS A 9 -15.914 -0.548 -2.268 1.00 0.00 C ATOM 154 C LYS A 9 -14.551 -0.691 -1.598 1.00 0.00 C ATOM 155 O LYS A 9 -13.508 -0.525 -2.234 1.00 0.00 O ATOM 156 CB LYS A 9 -16.501 0.844 -2.021 1.00 0.00 C ATOM 157 CG LYS A 9 -17.880 1.044 -2.639 1.00 0.00 C ATOM 158 CD LYS A 9 -17.876 0.766 -4.137 1.00 0.00 C ATOM 159 CE LYS A 9 -19.239 1.024 -4.765 1.00 0.00 C ATOM 160 NZ LYS A 9 -20.295 0.126 -4.216 1.00 0.00 N ATOM 0 H LYS A 9 -17.626 -1.235 -1.268 1.00 0.00 H new ATOM 0 HA LYS A 9 -15.793 -0.668 -3.345 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -16.565 1.017 -0.947 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -15.819 1.593 -2.424 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -18.597 0.385 -2.149 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -18.213 2.066 -2.460 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -17.128 1.394 -4.621 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -17.585 -0.269 -4.314 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -19.524 2.062 -4.595 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -19.172 0.884 -5.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.654 -0.490 -4.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -19.893 -0.458 -3.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -21.075 0.699 -3.836 1.00 0.00 H new ATOM 174 N LEU A 10 -14.571 -1.041 -0.313 1.00 0.00 N ATOM 175 CA LEU A 10 -13.343 -1.258 0.443 1.00 0.00 C ATOM 176 C LEU A 10 -12.692 -2.529 -0.073 1.00 0.00 C ATOM 177 O LEU A 10 -11.480 -2.601 -0.270 1.00 0.00 O ATOM 178 CB LEU A 10 -13.636 -1.423 1.938 1.00 0.00 C ATOM 179 CG LEU A 10 -14.702 -0.490 2.520 1.00 0.00 C ATOM 180 CD1 LEU A 10 -14.914 -0.787 3.996 1.00 0.00 C ATOM 181 CD2 LEU A 10 -14.315 0.967 2.315 1.00 0.00 C ATOM 0 H LEU A 10 -15.426 -1.180 0.225 1.00 0.00 H new ATOM 0 HA LEU A 10 -12.688 -0.396 0.316 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -13.947 -2.453 2.116 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -12.708 -1.270 2.489 1.00 0.00 H new ATOM 0 HG LEU A 10 -15.639 -0.667 1.993 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -15.674 -0.116 4.397 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -15.241 -1.820 4.116 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -13.978 -0.638 4.535 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -15.087 1.611 2.736 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.366 1.165 2.813 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -14.215 1.170 1.249 1.00 0.00 H new ATOM 193 N VAL A 11 -13.545 -3.528 -0.290 1.00 0.00 N ATOM 194 CA VAL A 11 -13.133 -4.830 -0.786 1.00 0.00 C ATOM 195 C VAL A 11 -12.368 -4.712 -2.100 1.00 0.00 C ATOM 196 O VAL A 11 -11.410 -5.446 -2.344 1.00 0.00 O ATOM 197 CB VAL A 11 -14.356 -5.747 -0.974 1.00 0.00 C ATOM 198 CG1 VAL A 11 -13.984 -7.021 -1.719 1.00 0.00 C ATOM 199 CG2 VAL A 11 -14.969 -6.074 0.381 1.00 0.00 C ATOM 0 H VAL A 11 -14.548 -3.451 -0.124 1.00 0.00 H new ATOM 0 HA VAL A 11 -12.466 -5.268 -0.043 1.00 0.00 H new ATOM 0 HB VAL A 11 -15.093 -5.218 -1.579 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -14.869 -7.646 -1.835 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -13.589 -6.765 -2.702 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -13.227 -7.565 -1.154 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -15.834 -6.723 0.242 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -14.230 -6.582 1.002 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -15.282 -5.152 0.871 1.00 0.00 H new ATOM 209 N LYS A 12 -12.793 -3.780 -2.940 1.00 0.00 N ATOM 210 CA LYS A 12 -12.151 -3.556 -4.226 1.00 0.00 C ATOM 211 C LYS A 12 -10.667 -3.275 -4.025 1.00 0.00 C ATOM 212 O LYS A 12 -9.821 -3.729 -4.795 1.00 0.00 O ATOM 213 CB LYS A 12 -12.812 -2.380 -4.950 1.00 0.00 C ATOM 214 CG LYS A 12 -13.110 -2.649 -6.416 1.00 0.00 C ATOM 215 CD LYS A 12 -14.106 -3.791 -6.588 1.00 0.00 C ATOM 216 CE LYS A 12 -15.428 -3.499 -5.892 1.00 0.00 C ATOM 217 NZ LYS A 12 -16.081 -2.274 -6.430 1.00 0.00 N ATOM 0 H LYS A 12 -13.584 -3.164 -2.752 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.264 -4.452 -4.836 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.742 -2.129 -4.440 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.162 -1.508 -4.875 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.508 -1.746 -6.878 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.184 -2.892 -6.937 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.284 -3.961 -7.650 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.679 -4.709 -6.186 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -16.098 -4.350 -6.013 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.256 -3.379 -4.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -17.042 -2.194 -6.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.527 -1.437 -6.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -16.131 -2.334 -7.467 1.00 0.00 H new ATOM 231 N LYS A 13 -10.368 -2.524 -2.974 1.00 0.00 N ATOM 232 CA LYS A 13 -8.999 -2.170 -2.642 1.00 0.00 C ATOM 233 C LYS A 13 -8.521 -2.913 -1.401 1.00 0.00 C ATOM 234 O LYS A 13 -7.525 -2.527 -0.801 1.00 0.00 O ATOM 235 CB LYS A 13 -8.894 -0.664 -2.397 1.00 0.00 C ATOM 236 CG LYS A 13 -9.049 0.181 -3.650 1.00 0.00 C ATOM 237 CD LYS A 13 -8.831 1.659 -3.356 1.00 0.00 C ATOM 238 CE LYS A 13 -9.888 2.207 -2.407 1.00 0.00 C ATOM 239 NZ LYS A 13 -9.667 3.645 -2.100 1.00 0.00 N ATOM 0 H LYS A 13 -11.065 -2.146 -2.332 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.368 -2.455 -3.483 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.657 -0.370 -1.677 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.927 -0.447 -1.943 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.335 -0.150 -4.404 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.045 0.035 -4.068 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.842 1.801 -2.920 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.852 2.222 -4.289 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.875 2.078 -2.850 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.877 1.632 -1.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.408 3.979 -1.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.735 3.765 -1.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.703 4.197 -2.980 1.00 0.00 H new ATOM 253 N VAL A 14 -9.228 -3.970 -1.009 1.00 0.00 N ATOM 254 CA VAL A 14 -8.849 -4.730 0.180 1.00 0.00 C ATOM 255 C VAL A 14 -7.451 -5.321 0.025 1.00 0.00 C ATOM 256 O VAL A 14 -6.679 -5.358 0.979 1.00 0.00 O ATOM 257 CB VAL A 14 -9.869 -5.842 0.518 1.00 0.00 C ATOM 258 CG1 VAL A 14 -9.642 -7.098 -0.310 1.00 0.00 C ATOM 259 CG2 VAL A 14 -9.852 -6.153 2.008 1.00 0.00 C ATOM 0 H VAL A 14 -10.057 -4.317 -1.491 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.846 -4.028 1.014 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.859 -5.467 0.257 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -10.381 -7.851 -0.038 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.740 -6.858 -1.369 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.642 -7.485 -0.117 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -10.577 -6.938 2.224 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -8.856 -6.489 2.298 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -10.111 -5.256 2.570 1.00 0.00 H new ATOM 269 N LYS A 15 -7.113 -5.751 -1.190 1.00 0.00 N ATOM 270 CA LYS A 15 -5.786 -6.298 -1.448 1.00 0.00 C ATOM 271 C LYS A 15 -4.756 -5.196 -1.273 1.00 0.00 C ATOM 272 O LYS A 15 -3.684 -5.407 -0.703 1.00 0.00 O ATOM 273 CB LYS A 15 -5.673 -6.898 -2.856 1.00 0.00 C ATOM 274 CG LYS A 15 -6.505 -8.158 -3.071 1.00 0.00 C ATOM 275 CD LYS A 15 -7.939 -7.845 -3.481 1.00 0.00 C ATOM 276 CE LYS A 15 -8.004 -7.176 -4.848 1.00 0.00 C ATOM 277 NZ LYS A 15 -7.414 -8.031 -5.919 1.00 0.00 N ATOM 0 H LYS A 15 -7.732 -5.731 -2.000 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.606 -7.105 -0.737 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.979 -6.146 -3.584 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.627 -7.129 -3.057 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.036 -8.773 -3.840 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.513 -8.746 -2.153 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.521 -8.766 -3.499 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.396 -7.194 -2.736 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.042 -6.953 -5.093 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.474 -6.224 -4.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.699 -7.667 -6.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.377 -8.015 -5.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.754 -9.008 -5.810 1.00 0.00 H new ATOM 291 N HIS A 16 -5.107 -4.003 -1.751 1.00 0.00 N ATOM 292 CA HIS A 16 -4.232 -2.849 -1.635 1.00 0.00 C ATOM 293 C HIS A 16 -4.029 -2.498 -0.174 1.00 0.00 C ATOM 294 O HIS A 16 -2.949 -2.130 0.222 1.00 0.00 O ATOM 295 CB HIS A 16 -4.809 -1.637 -2.368 1.00 0.00 C ATOM 296 CG HIS A 16 -3.944 -0.416 -2.263 1.00 0.00 C ATOM 297 ND1 HIS A 16 -2.680 -0.340 -2.810 1.00 0.00 N ATOM 298 CD2 HIS A 16 -4.162 0.778 -1.661 1.00 0.00 C ATOM 299 CE1 HIS A 16 -2.160 0.845 -2.549 1.00 0.00 C ATOM 300 NE2 HIS A 16 -3.036 1.540 -1.856 1.00 0.00 N ATOM 0 H HIS A 16 -5.992 -3.816 -2.221 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.277 -3.108 -2.092 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.946 -1.888 -3.420 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.796 -1.411 -1.963 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.053 1.075 -1.128 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.181 1.186 -2.853 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -2.901 2.493 -1.518 1.00 0.00 H new ATOM 309 N THR A 17 -5.084 -2.613 0.615 1.00 0.00 N ATOM 310 CA THR A 17 -5.025 -2.303 2.035 1.00 0.00 C ATOM 311 C THR A 17 -3.988 -3.174 2.732 1.00 0.00 C ATOM 312 O THR A 17 -3.203 -2.696 3.547 1.00 0.00 O ATOM 313 CB THR A 17 -6.400 -2.515 2.700 1.00 0.00 C ATOM 314 OG1 THR A 17 -7.413 -1.832 1.949 1.00 0.00 O ATOM 315 CG2 THR A 17 -6.400 -2.006 4.135 1.00 0.00 C ATOM 0 H THR A 17 -6.001 -2.922 0.292 1.00 0.00 H new ATOM 0 HA THR A 17 -4.740 -1.256 2.134 1.00 0.00 H new ATOM 0 HB THR A 17 -6.609 -3.585 2.714 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.490 -2.237 1.060 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.382 -2.169 4.579 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.648 -2.544 4.712 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.170 -0.941 4.143 1.00 0.00 H new