USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0295) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.355 -4.522 0.932 1.00 0.00 N ATOM 2 CA GLY A 1 2.379 -3.498 0.850 1.00 0.00 C ATOM 3 C GLY A 1 2.208 -2.601 -0.361 1.00 0.00 C ATOM 4 O GLY A 1 1.425 -1.651 -0.333 1.00 0.00 O ATOM 0 H1 GLY A 1 1.517 -5.108 1.776 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.419 -4.073 0.996 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.394 -5.121 0.083 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.354 -2.890 1.755 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.360 -3.972 0.811 1.00 0.00 H new ATOM 8 N PHE A 2 2.942 -2.902 -1.427 1.00 0.00 N ATOM 9 CA PHE A 2 2.869 -2.115 -2.652 1.00 0.00 C ATOM 10 C PHE A 2 2.645 -3.014 -3.864 1.00 0.00 C ATOM 11 O PHE A 2 3.509 -3.813 -4.225 1.00 0.00 O ATOM 12 CB PHE A 2 4.152 -1.301 -2.837 1.00 0.00 C ATOM 13 CG PHE A 2 3.908 0.171 -3.009 1.00 0.00 C ATOM 14 CD1 PHE A 2 4.448 1.085 -2.119 1.00 0.00 C ATOM 15 CD2 PHE A 2 3.138 0.641 -4.061 1.00 0.00 C ATOM 16 CE1 PHE A 2 4.226 2.441 -2.275 1.00 0.00 C ATOM 17 CE2 PHE A 2 2.913 1.995 -4.222 1.00 0.00 C ATOM 18 CZ PHE A 2 3.456 2.896 -3.327 1.00 0.00 C ATOM 0 H PHE A 2 3.594 -3.685 -1.467 1.00 0.00 H new ATOM 0 HA PHE A 2 2.023 -1.433 -2.566 1.00 0.00 H new ATOM 0 HB2 PHE A 2 4.799 -1.456 -1.973 1.00 0.00 H new ATOM 0 HB3 PHE A 2 4.689 -1.677 -3.708 1.00 0.00 H new ATOM 0 HD1 PHE A 2 5.050 0.734 -1.293 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.709 -0.059 -4.763 1.00 0.00 H new ATOM 0 HE1 PHE A 2 4.654 3.143 -1.575 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.313 2.348 -5.047 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.279 3.954 -3.450 1.00 0.00 H new ATOM 28 N ILE A 3 1.479 -2.877 -4.486 1.00 0.00 N ATOM 29 CA ILE A 3 1.141 -3.677 -5.658 1.00 0.00 C ATOM 30 C ILE A 3 2.058 -3.348 -6.831 1.00 0.00 C ATOM 31 O ILE A 3 2.388 -4.218 -7.637 1.00 0.00 O ATOM 32 CB ILE A 3 -0.322 -3.456 -6.087 1.00 0.00 C ATOM 33 CG1 ILE A 3 -1.274 -3.880 -4.967 1.00 0.00 C ATOM 34 CG2 ILE A 3 -0.621 -4.226 -7.364 1.00 0.00 C ATOM 35 CD1 ILE A 3 -2.473 -2.970 -4.816 1.00 0.00 C ATOM 0 H ILE A 3 0.753 -2.221 -4.199 1.00 0.00 H new ATOM 0 HA ILE A 3 1.275 -4.722 -5.377 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.472 -2.394 -6.283 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.621 -4.895 -5.161 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.726 -3.905 -4.025 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.658 -4.060 -7.655 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.039 -3.881 -8.160 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.458 -5.290 -7.194 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.104 -3.331 -4.004 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.136 -1.958 -4.591 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.044 -2.964 -5.744 1.00 0.00 H new ATOM 47 N VAL A 4 2.469 -2.087 -6.919 1.00 0.00 N ATOM 48 CA VAL A 4 3.351 -1.643 -7.992 1.00 0.00 C ATOM 49 C VAL A 4 4.739 -2.256 -7.850 1.00 0.00 C ATOM 50 O VAL A 4 5.216 -2.954 -8.745 1.00 0.00 O ATOM 51 CB VAL A 4 3.479 -0.108 -8.014 1.00 0.00 C ATOM 52 CG1 VAL A 4 4.424 0.332 -9.121 1.00 0.00 C ATOM 53 CG2 VAL A 4 2.112 0.538 -8.181 1.00 0.00 C ATOM 0 H VAL A 4 2.205 -1.355 -6.260 1.00 0.00 H new ATOM 0 HA VAL A 4 2.904 -1.976 -8.929 1.00 0.00 H new ATOM 0 HB VAL A 4 3.896 0.219 -7.061 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.502 1.419 -9.122 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.409 -0.103 -8.952 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.039 -0.005 -10.083 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.221 1.622 -8.194 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.665 0.207 -9.118 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.469 0.248 -7.350 1.00 0.00 H new ATOM 63 N LYS A 5 5.384 -1.991 -6.719 1.00 0.00 N ATOM 64 CA LYS A 5 6.719 -2.518 -6.458 1.00 0.00 C ATOM 65 C LYS A 5 6.743 -4.036 -6.605 1.00 0.00 C ATOM 66 O LYS A 5 7.745 -4.611 -7.030 1.00 0.00 O ATOM 67 CB LYS A 5 7.179 -2.123 -5.053 1.00 0.00 C ATOM 68 CG LYS A 5 6.794 -3.129 -3.982 1.00 0.00 C ATOM 69 CD LYS A 5 7.120 -2.615 -2.590 1.00 0.00 C ATOM 70 CE LYS A 5 8.529 -3.003 -2.168 1.00 0.00 C ATOM 71 NZ LYS A 5 8.615 -4.437 -1.776 1.00 0.00 N ATOM 0 H LYS A 5 5.004 -1.414 -5.968 1.00 0.00 H new ATOM 0 HA LYS A 5 7.402 -2.089 -7.191 1.00 0.00 H new ATOM 0 HB2 LYS A 5 8.262 -2.003 -5.055 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.752 -1.153 -4.799 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.728 -3.344 -4.051 1.00 0.00 H new ATOM 0 HG3 LYS A 5 7.321 -4.067 -4.157 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.019 -1.530 -2.569 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.402 -3.016 -1.875 1.00 0.00 H new ATOM 0 HE2 LYS A 5 9.220 -2.809 -2.988 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.843 -2.378 -1.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.539 -4.622 -1.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.859 -4.657 -1.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.507 -5.035 -2.620 1.00 0.00 H new ATOM 85 N ARG A 6 5.634 -4.678 -6.252 1.00 0.00 N ATOM 86 CA ARG A 6 5.529 -6.129 -6.345 1.00 0.00 C ATOM 87 C ARG A 6 5.561 -6.584 -7.801 1.00 0.00 C ATOM 88 O ARG A 6 6.396 -7.401 -8.189 1.00 0.00 O ATOM 89 CB ARG A 6 4.241 -6.612 -5.676 1.00 0.00 C ATOM 90 CG ARG A 6 4.462 -7.227 -4.303 1.00 0.00 C ATOM 91 CD ARG A 6 5.309 -6.326 -3.419 1.00 0.00 C ATOM 92 NE ARG A 6 4.749 -6.191 -2.077 1.00 0.00 N ATOM 93 CZ ARG A 6 4.705 -7.185 -1.197 1.00 0.00 C ATOM 94 NH1 ARG A 6 5.186 -8.379 -1.515 1.00 0.00 N ATOM 95 NH2 ARG A 6 4.179 -6.985 0.005 1.00 0.00 N ATOM 0 H ARG A 6 4.796 -4.216 -5.899 1.00 0.00 H new ATOM 0 HA ARG A 6 6.384 -6.564 -5.828 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.553 -5.772 -5.582 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.760 -7.347 -6.321 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.499 -7.407 -3.825 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.950 -8.195 -4.411 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.319 -6.731 -3.351 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.391 -5.341 -3.878 1.00 0.00 H new ATOM 0 HE ARG A 6 4.371 -5.285 -1.801 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.591 -8.536 -2.438 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.151 -9.140 -0.837 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.808 -6.068 0.253 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.145 -7.749 0.680 1.00 0.00 H new ATOM 109 N PHE A 7 4.645 -6.050 -8.602 1.00 0.00 N ATOM 110 CA PHE A 7 4.566 -6.402 -10.015 1.00 0.00 C ATOM 111 C PHE A 7 5.925 -6.244 -10.692 1.00 0.00 C ATOM 112 O PHE A 7 6.325 -7.073 -11.509 1.00 0.00 O ATOM 113 CB PHE A 7 3.527 -5.531 -10.723 1.00 0.00 C ATOM 114 CG PHE A 7 2.858 -6.215 -11.881 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.083 -7.346 -11.680 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.005 -5.728 -13.169 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.467 -7.979 -12.743 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.391 -6.356 -14.236 1.00 0.00 C ATOM 119 CZ PHE A 7 1.621 -7.483 -14.023 1.00 0.00 C ATOM 0 H PHE A 7 3.947 -5.372 -8.297 1.00 0.00 H new ATOM 0 HA PHE A 7 4.263 -7.447 -10.086 1.00 0.00 H new ATOM 0 HB2 PHE A 7 2.767 -5.228 -10.002 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.010 -4.621 -11.079 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.959 -7.737 -10.681 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.606 -4.848 -13.342 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.866 -8.860 -12.573 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.513 -5.966 -15.236 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.140 -7.975 -14.856 1.00 0.00 H new ATOM 129 N LYS A 8 6.630 -5.172 -10.345 1.00 0.00 N ATOM 130 CA LYS A 8 7.944 -4.903 -10.917 1.00 0.00 C ATOM 131 C LYS A 8 8.956 -5.954 -10.473 1.00 0.00 C ATOM 132 O LYS A 8 9.829 -6.353 -11.244 1.00 0.00 O ATOM 133 CB LYS A 8 8.425 -3.509 -10.506 1.00 0.00 C ATOM 134 CG LYS A 8 7.818 -2.388 -11.331 1.00 0.00 C ATOM 135 CD LYS A 8 8.607 -1.098 -11.185 1.00 0.00 C ATOM 136 CE LYS A 8 7.802 0.104 -11.654 1.00 0.00 C ATOM 137 NZ LYS A 8 7.632 0.115 -13.133 1.00 0.00 N ATOM 0 H LYS A 8 6.313 -4.476 -9.670 1.00 0.00 H new ATOM 0 HA LYS A 8 7.857 -4.945 -12.003 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.185 -3.346 -9.455 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.511 -3.468 -10.595 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.790 -2.682 -12.380 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.787 -2.222 -11.019 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.893 -0.961 -10.142 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.529 -1.167 -11.762 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.822 0.094 -11.176 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.301 1.020 -11.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.078 0.950 -13.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.566 0.150 -13.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.133 -0.747 -13.432 1.00 0.00 H new ATOM 151 N ILE A 9 8.832 -6.398 -9.227 1.00 0.00 N ATOM 152 CA ILE A 9 9.735 -7.405 -8.682 1.00 0.00 C ATOM 153 C ILE A 9 9.469 -8.774 -9.299 1.00 0.00 C ATOM 154 O ILE A 9 10.386 -9.438 -9.783 1.00 0.00 O ATOM 155 CB ILE A 9 9.604 -7.510 -7.152 1.00 0.00 C ATOM 156 CG1 ILE A 9 10.109 -6.229 -6.485 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.370 -8.719 -6.636 1.00 0.00 C ATOM 158 CD1 ILE A 9 9.473 -5.955 -5.141 1.00 0.00 C ATOM 0 H ILE A 9 8.116 -6.077 -8.576 1.00 0.00 H new ATOM 0 HA ILE A 9 10.748 -7.088 -8.931 1.00 0.00 H new ATOM 0 HB ILE A 9 8.551 -7.637 -6.901 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.190 -6.297 -6.359 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.917 -5.385 -7.147 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.268 -8.779 -5.553 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.968 -9.625 -7.089 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.424 -8.620 -6.896 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.879 -5.032 -4.728 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.394 -5.855 -5.263 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.686 -6.781 -4.462 1.00 0.00 H new ATOM 170 N LEU A 10 8.207 -9.189 -9.281 1.00 0.00 N ATOM 171 CA LEU A 10 7.818 -10.479 -9.841 1.00 0.00 C ATOM 172 C LEU A 10 8.338 -10.633 -11.266 1.00 0.00 C ATOM 173 O LEU A 10 8.936 -11.652 -11.614 1.00 0.00 O ATOM 174 CB LEU A 10 6.296 -10.627 -9.822 1.00 0.00 C ATOM 175 CG LEU A 10 5.689 -11.160 -8.524 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.816 -10.130 -7.413 1.00 0.00 C ATOM 177 CD2 LEU A 10 4.231 -11.543 -8.734 1.00 0.00 C ATOM 0 H LEU A 10 7.436 -8.651 -8.885 1.00 0.00 H new ATOM 0 HA LEU A 10 8.261 -11.263 -9.226 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.854 -9.653 -10.033 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.006 -11.292 -10.635 1.00 0.00 H new ATOM 0 HG LEU A 10 6.240 -12.053 -8.229 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.379 -10.527 -6.497 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.869 -9.905 -7.244 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.292 -9.219 -7.700 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.816 -11.920 -7.799 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.667 -10.667 -9.054 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.165 -12.317 -9.499 1.00 0.00 H new ATOM 189 N VAL A 11 8.108 -9.614 -12.088 1.00 0.00 N ATOM 190 CA VAL A 11 8.556 -9.634 -13.476 1.00 0.00 C ATOM 191 C VAL A 11 10.072 -9.510 -13.565 1.00 0.00 C ATOM 192 O VAL A 11 10.729 -10.285 -14.260 1.00 0.00 O ATOM 193 CB VAL A 11 7.909 -8.499 -14.291 1.00 0.00 C ATOM 194 CG1 VAL A 11 6.393 -8.564 -14.189 1.00 0.00 C ATOM 195 CG2 VAL A 11 8.425 -7.147 -13.823 1.00 0.00 C ATOM 0 H VAL A 11 7.614 -8.764 -11.817 1.00 0.00 H new ATOM 0 HA VAL A 11 8.248 -10.592 -13.895 1.00 0.00 H new ATOM 0 HB VAL A 11 8.184 -8.625 -15.338 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.954 -7.754 -14.771 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.043 -9.521 -14.577 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.094 -8.464 -13.146 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.957 -6.356 -14.410 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.182 -7.010 -12.769 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.506 -7.105 -13.954 1.00 0.00 H new TER 205 VAL A 11