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 Set 1.1: A 13 LYS NZ :NH3+ -149:sc= 1.31 (180deg=0) USER MOD Set 1.2: A 17 THR OG1 : rot 69:sc= 1.48 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.328 F(o=-2.6!,f=-0.33) USER MOD Single : A 8 ASN : amide:sc= -0.143 X(o=-0.14,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00792) USER MOD Single : A 15 LYS NZ :NH3+ -170:sc=-0.00614 (180deg=-0.125) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 54 N ARG A 4 -24.376 -5.551 1.187 1.00 0.00 N ATOM 55 CA ARG A 4 -23.007 -5.578 1.694 1.00 0.00 C ATOM 56 C ARG A 4 -22.026 -5.348 0.551 1.00 0.00 C ATOM 57 O ARG A 4 -20.862 -5.010 0.763 1.00 0.00 O ATOM 58 CB ARG A 4 -22.723 -6.913 2.385 1.00 0.00 C ATOM 59 CG ARG A 4 -23.590 -7.155 3.613 1.00 0.00 C ATOM 60 CD ARG A 4 -23.253 -6.191 4.744 1.00 0.00 C ATOM 61 NE ARG A 4 -21.906 -6.414 5.269 1.00 0.00 N ATOM 62 CZ ARG A 4 -21.388 -5.756 6.303 1.00 0.00 C ATOM 63 NH1 ARG A 4 -22.102 -4.843 6.945 1.00 0.00 N ATOM 64 NH2 ARG A 4 -20.158 -6.028 6.707 1.00 0.00 N ATOM 0 HA ARG A 4 -22.884 -4.780 2.427 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -22.881 -7.723 1.673 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -21.674 -6.946 2.678 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -24.640 -7.046 3.343 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -23.454 -8.180 3.957 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -23.337 -5.166 4.384 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -23.980 -6.307 5.548 1.00 0.00 H new ATOM 0 HE ARG A 4 -21.327 -7.119 4.813 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -23.056 -4.640 6.648 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -21.697 -4.343 7.737 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -19.609 -6.741 6.226 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -19.759 -5.525 7.499 1.00 0.00 H new ATOM 78 N LYS A 5 -22.522 -5.533 -0.665 1.00 0.00 N ATOM 79 CA LYS A 5 -21.728 -5.354 -1.874 1.00 0.00 C ATOM 80 C LYS A 5 -21.098 -3.961 -1.938 1.00 0.00 C ATOM 81 O LYS A 5 -19.980 -3.802 -2.433 1.00 0.00 O ATOM 82 CB LYS A 5 -22.597 -5.616 -3.116 1.00 0.00 C ATOM 83 CG LYS A 5 -23.918 -4.845 -3.143 1.00 0.00 C ATOM 84 CD LYS A 5 -23.786 -3.482 -3.809 1.00 0.00 C ATOM 85 CE LYS A 5 -23.528 -3.609 -5.304 1.00 0.00 C ATOM 86 NZ LYS A 5 -23.430 -2.280 -5.967 1.00 0.00 N ATOM 0 H LYS A 5 -23.487 -5.812 -0.842 1.00 0.00 H new ATOM 0 HA LYS A 5 -20.912 -6.076 -1.851 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -22.023 -5.358 -4.006 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -22.813 -6.683 -3.174 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -24.667 -5.433 -3.673 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -24.279 -4.714 -2.123 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -24.697 -2.907 -3.644 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -22.971 -2.927 -3.345 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -22.604 -4.164 -5.467 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -24.331 -4.185 -5.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -23.254 -2.411 -6.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -24.320 -1.759 -5.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -22.647 -1.739 -5.547 1.00 0.00 H new ATOM 100 N HIS A 6 -21.812 -2.949 -1.439 1.00 0.00 N ATOM 101 CA HIS A 6 -21.288 -1.583 -1.464 1.00 0.00 C ATOM 102 C HIS A 6 -20.148 -1.416 -0.463 1.00 0.00 C ATOM 103 O HIS A 6 -19.303 -0.536 -0.611 1.00 0.00 O ATOM 104 CB HIS A 6 -22.400 -0.534 -1.248 1.00 0.00 C ATOM 105 CG HIS A 6 -23.028 -0.479 0.121 1.00 0.00 C ATOM 106 ND1 HIS A 6 -22.726 -1.100 1.291 1.00 0.00 N flip ATOM 107 CD2 HIS A 6 -24.113 0.329 0.398 1.00 0.00 C flip ATOM 108 CE1 HIS A 6 -23.622 -0.656 2.233 1.00 0.00 C flip ATOM 109 NE2 HIS A 6 -24.446 0.204 1.669 1.00 0.00 N flip ATOM 0 H HIS A 6 -22.737 -3.046 -1.020 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.882 -1.406 -2.460 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -21.987 0.450 -1.472 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -23.189 -0.721 -1.976 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -24.613 0.966 -0.317 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -23.647 -0.962 3.268 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -25.211 0.691 2.136 1.00 0.00 H new ATOM 118 N PHE A 7 -20.119 -2.285 0.540 1.00 0.00 N ATOM 119 CA PHE A 7 -19.072 -2.257 1.553 1.00 0.00 C ATOM 120 C PHE A 7 -17.826 -2.946 1.015 1.00 0.00 C ATOM 121 O PHE A 7 -16.708 -2.478 1.211 1.00 0.00 O ATOM 122 CB PHE A 7 -19.554 -2.948 2.835 1.00 0.00 C ATOM 123 CG PHE A 7 -18.543 -2.943 3.948 1.00 0.00 C ATOM 124 CD1 PHE A 7 -17.935 -1.764 4.350 1.00 0.00 C ATOM 125 CD2 PHE A 7 -18.202 -4.122 4.594 1.00 0.00 C ATOM 126 CE1 PHE A 7 -17.007 -1.760 5.374 1.00 0.00 C ATOM 127 CE2 PHE A 7 -17.275 -4.124 5.618 1.00 0.00 C ATOM 128 CZ PHE A 7 -16.678 -2.942 6.008 1.00 0.00 C ATOM 0 H PHE A 7 -20.812 -3.021 0.674 1.00 0.00 H new ATOM 0 HA PHE A 7 -18.832 -1.221 1.792 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -20.463 -2.456 3.181 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.818 -3.980 2.602 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -18.190 -0.837 3.857 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -18.667 -5.049 4.293 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -16.540 -0.835 5.678 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -17.018 -5.049 6.113 1.00 0.00 H new ATOM 0 HZ PHE A 7 -15.954 -2.942 6.809 1.00 0.00 H new ATOM 138 N ASN A 8 -18.044 -4.061 0.322 1.00 0.00 N ATOM 139 CA ASN A 8 -16.957 -4.834 -0.270 1.00 0.00 C ATOM 140 C ASN A 8 -16.143 -3.969 -1.226 1.00 0.00 C ATOM 141 O ASN A 8 -14.925 -4.103 -1.315 1.00 0.00 O ATOM 142 CB ASN A 8 -17.515 -6.051 -1.011 1.00 0.00 C ATOM 143 CG ASN A 8 -16.424 -6.973 -1.518 1.00 0.00 C ATOM 144 OD1 ASN A 8 -15.639 -7.510 -0.742 1.00 0.00 O ATOM 145 ND2 ASN A 8 -16.370 -7.164 -2.829 1.00 0.00 N ATOM 0 H ASN A 8 -18.972 -4.451 0.156 1.00 0.00 H new ATOM 0 HA ASN A 8 -16.303 -5.177 0.532 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -18.175 -6.607 -0.345 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -18.121 -5.714 -1.852 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -15.657 -7.776 -3.226 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -17.041 -6.699 -3.440 1.00 0.00 H new ATOM 152 N LYS A 9 -16.826 -3.073 -1.932 1.00 0.00 N ATOM 153 CA LYS A 9 -16.164 -2.175 -2.870 1.00 0.00 C ATOM 154 C LYS A 9 -15.113 -1.347 -2.135 1.00 0.00 C ATOM 155 O LYS A 9 -13.989 -1.175 -2.611 1.00 0.00 O ATOM 156 CB LYS A 9 -17.188 -1.254 -3.541 1.00 0.00 C ATOM 157 CG LYS A 9 -16.590 -0.368 -4.622 1.00 0.00 C ATOM 158 CD LYS A 9 -17.613 0.604 -5.194 1.00 0.00 C ATOM 159 CE LYS A 9 -18.778 -0.116 -5.858 1.00 0.00 C ATOM 160 NZ LYS A 9 -19.695 0.839 -6.544 1.00 0.00 N ATOM 0 H LYS A 9 -17.837 -2.950 -1.872 1.00 0.00 H new ATOM 0 HA LYS A 9 -15.676 -2.768 -3.643 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -17.980 -1.862 -3.978 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -17.651 -0.624 -2.781 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -15.750 0.191 -4.209 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -16.194 -0.991 -5.424 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -17.990 1.244 -4.396 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -17.127 1.254 -5.921 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -18.396 -0.837 -6.581 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -19.333 -0.679 -5.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.477 0.314 -6.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -20.078 1.512 -5.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -19.170 1.359 -7.276 1.00 0.00 H new ATOM 174 N LEU A 10 -15.486 -0.859 -0.957 1.00 0.00 N ATOM 175 CA LEU A 10 -14.584 -0.071 -0.130 1.00 0.00 C ATOM 176 C LEU A 10 -13.464 -0.964 0.368 1.00 0.00 C ATOM 177 O LEU A 10 -12.313 -0.552 0.438 1.00 0.00 O ATOM 178 CB LEU A 10 -15.314 0.521 1.079 1.00 0.00 C ATOM 179 CG LEU A 10 -16.776 0.908 0.851 1.00 0.00 C ATOM 180 CD1 LEU A 10 -17.396 1.410 2.145 1.00 0.00 C ATOM 181 CD2 LEU A 10 -16.898 1.955 -0.247 1.00 0.00 C ATOM 0 H LEU A 10 -16.412 -0.997 -0.553 1.00 0.00 H new ATOM 0 HA LEU A 10 -14.191 0.746 -0.734 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.272 -0.201 1.894 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.771 1.406 1.410 1.00 0.00 H new ATOM 0 HG LEU A 10 -17.319 0.020 0.527 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -18.437 1.682 1.968 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -17.349 0.625 2.899 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -16.847 2.284 2.496 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -17.948 2.213 -0.389 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -16.341 2.847 0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -16.493 1.556 -1.177 1.00 0.00 H new ATOM 193 N VAL A 11 -13.829 -2.196 0.717 1.00 0.00 N ATOM 194 CA VAL A 11 -12.874 -3.172 1.216 1.00 0.00 C ATOM 195 C VAL A 11 -11.769 -3.409 0.203 1.00 0.00 C ATOM 196 O VAL A 11 -10.612 -3.556 0.571 1.00 0.00 O ATOM 197 CB VAL A 11 -13.551 -4.514 1.564 1.00 0.00 C ATOM 198 CG1 VAL A 11 -12.509 -5.564 1.926 1.00 0.00 C ATOM 199 CG2 VAL A 11 -14.542 -4.326 2.706 1.00 0.00 C ATOM 0 H VAL A 11 -14.788 -2.540 0.661 1.00 0.00 H new ATOM 0 HA VAL A 11 -12.446 -2.759 2.130 1.00 0.00 H new ATOM 0 HB VAL A 11 -14.095 -4.864 0.687 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -13.007 -6.503 2.168 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -11.838 -5.717 1.081 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.935 -5.225 2.788 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -15.012 -5.281 2.941 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -14.017 -3.954 3.586 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -15.307 -3.608 2.410 1.00 0.00 H new ATOM 209 N LYS A 12 -12.121 -3.428 -1.077 1.00 0.00 N ATOM 210 CA LYS A 12 -11.129 -3.628 -2.125 1.00 0.00 C ATOM 211 C LYS A 12 -10.101 -2.511 -2.067 1.00 0.00 C ATOM 212 O LYS A 12 -8.905 -2.735 -2.257 1.00 0.00 O ATOM 213 CB LYS A 12 -11.789 -3.703 -3.505 1.00 0.00 C ATOM 214 CG LYS A 12 -12.643 -4.949 -3.692 1.00 0.00 C ATOM 215 CD LYS A 12 -11.880 -6.205 -3.280 1.00 0.00 C ATOM 216 CE LYS A 12 -12.707 -7.465 -3.466 1.00 0.00 C ATOM 217 NZ LYS A 12 -12.895 -7.807 -4.903 1.00 0.00 N ATOM 0 H LYS A 12 -13.077 -3.308 -1.412 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.626 -4.580 -1.959 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.409 -2.819 -3.653 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.015 -3.681 -4.273 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.553 -4.862 -3.099 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.949 -5.031 -4.735 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.966 -6.282 -3.869 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.580 -6.120 -2.235 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.219 -8.296 -2.957 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.681 -7.331 -2.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.421 -8.701 -4.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.429 -7.048 -5.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.966 -7.911 -5.359 1.00 0.00 H new ATOM 231 N LYS A 13 -10.575 -1.314 -1.757 1.00 0.00 N ATOM 232 CA LYS A 13 -9.706 -0.159 -1.616 1.00 0.00 C ATOM 233 C LYS A 13 -8.875 -0.334 -0.343 1.00 0.00 C ATOM 234 O LYS A 13 -7.671 -0.073 -0.321 1.00 0.00 O ATOM 235 CB LYS A 13 -10.557 1.122 -1.563 1.00 0.00 C ATOM 236 CG LYS A 13 -9.776 2.427 -1.702 1.00 0.00 C ATOM 237 CD LYS A 13 -8.973 2.767 -0.454 1.00 0.00 C ATOM 238 CE LYS A 13 -9.856 2.876 0.781 1.00 0.00 C ATOM 239 NZ LYS A 13 -9.058 3.139 2.008 1.00 0.00 N ATOM 0 H LYS A 13 -11.563 -1.118 -1.598 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.032 -0.073 -2.468 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -11.303 1.077 -2.357 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.099 1.140 -0.617 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.101 2.352 -2.554 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.470 3.240 -1.915 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.215 2.001 -0.291 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.446 3.709 -0.607 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.581 3.678 0.640 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.422 1.953 0.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.531 2.709 2.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.109 2.727 1.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.975 4.165 2.155 1.00 0.00 H new ATOM 253 N VAL A 14 -9.539 -0.817 0.706 1.00 0.00 N ATOM 254 CA VAL A 14 -8.907 -1.071 1.994 1.00 0.00 C ATOM 255 C VAL A 14 -7.758 -2.056 1.845 1.00 0.00 C ATOM 256 O VAL A 14 -6.728 -1.911 2.486 1.00 0.00 O ATOM 257 CB VAL A 14 -9.924 -1.632 3.019 1.00 0.00 C ATOM 258 CG1 VAL A 14 -9.232 -2.030 4.318 1.00 0.00 C ATOM 259 CG2 VAL A 14 -11.030 -0.618 3.291 1.00 0.00 C ATOM 0 H VAL A 14 -10.533 -1.043 0.684 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.525 -0.118 2.359 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.374 -2.527 2.588 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -9.970 -2.420 5.019 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.486 -2.797 4.112 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.745 -1.157 4.753 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.733 -1.032 4.013 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -10.594 0.297 3.692 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -11.554 -0.393 2.362 1.00 0.00 H new ATOM 269 N LYS A 15 -7.941 -3.054 0.993 1.00 0.00 N ATOM 270 CA LYS A 15 -6.924 -4.067 0.762 1.00 0.00 C ATOM 271 C LYS A 15 -5.610 -3.406 0.369 1.00 0.00 C ATOM 272 O LYS A 15 -4.546 -3.741 0.900 1.00 0.00 O ATOM 273 CB LYS A 15 -7.380 -5.042 -0.327 1.00 0.00 C ATOM 274 CG LYS A 15 -6.579 -6.334 -0.365 1.00 0.00 C ATOM 275 CD LYS A 15 -6.733 -7.119 0.931 1.00 0.00 C ATOM 276 CE LYS A 15 -5.903 -8.392 0.921 1.00 0.00 C ATOM 277 NZ LYS A 15 -6.327 -9.329 -0.158 1.00 0.00 N ATOM 0 H LYS A 15 -8.792 -3.183 0.446 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.771 -4.629 1.683 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.432 -5.281 -0.171 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.306 -4.550 -1.297 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.910 -6.945 -1.204 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.526 -6.107 -0.532 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.431 -6.495 1.772 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.783 -7.371 1.081 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.852 -8.138 0.787 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.990 -8.889 1.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.856 -10.247 -0.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.358 -9.460 -0.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.063 -8.935 -1.084 1.00 0.00 H new ATOM 291 N HIS A 16 -5.690 -2.443 -0.544 1.00 0.00 N ATOM 292 CA HIS A 16 -4.510 -1.717 -0.977 1.00 0.00 C ATOM 293 C HIS A 16 -4.019 -0.823 0.147 1.00 0.00 C ATOM 294 O HIS A 16 -2.828 -0.691 0.352 1.00 0.00 O ATOM 295 CB HIS A 16 -4.789 -0.861 -2.213 1.00 0.00 C ATOM 296 CG HIS A 16 -3.607 -0.032 -2.625 1.00 0.00 C ATOM 297 ND1 HIS A 16 -2.458 -0.574 -3.158 1.00 0.00 N ATOM 298 CD2 HIS A 16 -3.389 1.304 -2.552 1.00 0.00 C ATOM 299 CE1 HIS A 16 -1.585 0.389 -3.393 1.00 0.00 C ATOM 300 NE2 HIS A 16 -2.125 1.539 -3.036 1.00 0.00 N ATOM 0 H HIS A 16 -6.557 -2.151 -0.994 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.749 -2.452 -1.238 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.079 -1.509 -3.040 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.635 -0.204 -2.011 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.081 2.046 -2.182 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.596 0.257 -3.807 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.677 2.453 -3.108 1.00 0.00 H new ATOM 309 N THR A 17 -4.953 -0.211 0.865 1.00 0.00 N ATOM 310 CA THR A 17 -4.611 0.677 1.970 1.00 0.00 C ATOM 311 C THR A 17 -3.727 -0.043 2.984 1.00 0.00 C ATOM 312 O THR A 17 -2.716 0.491 3.433 1.00 0.00 O ATOM 313 CB THR A 17 -5.879 1.205 2.675 1.00 0.00 C ATOM 314 OG1 THR A 17 -6.791 1.747 1.706 1.00 0.00 O ATOM 315 CG2 THR A 17 -5.527 2.281 3.694 1.00 0.00 C ATOM 0 H THR A 17 -5.955 -0.313 0.702 1.00 0.00 H new ATOM 0 HA THR A 17 -4.065 1.524 1.554 1.00 0.00 H new ATOM 0 HB THR A 17 -6.349 0.370 3.195 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.154 1.021 1.157 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.437 2.637 4.177 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.856 1.865 4.446 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.035 3.113 3.190 1.00 0.00 H new