USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=2 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+ 175:sc= 0 (180deg=-0.0175) USER MOD Single : A 8 LYS NZ :NH3+ -165:sc= -0.072 (180deg=-0.486) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.326 -4.379 1.080 1.00 0.00 N ATOM 2 CA GLY A 1 4.034 -3.359 0.329 1.00 0.00 C ATOM 3 C GLY A 1 3.119 -2.578 -0.594 1.00 0.00 C ATOM 4 O GLY A 1 2.266 -1.818 -0.136 1.00 0.00 O ATOM 0 H1 GLY A 1 3.995 -4.884 1.695 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.589 -3.933 1.662 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.886 -5.052 0.421 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.518 -2.672 1.023 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.824 -3.827 -0.258 1.00 0.00 H new ATOM 8 N PHE A 2 3.297 -2.765 -1.897 1.00 0.00 N ATOM 9 CA PHE A 2 2.482 -2.071 -2.887 1.00 0.00 C ATOM 10 C PHE A 2 2.234 -2.956 -4.105 1.00 0.00 C ATOM 11 O PHE A 2 3.093 -3.747 -4.496 1.00 0.00 O ATOM 12 CB PHE A 2 3.163 -0.770 -3.318 1.00 0.00 C ATOM 13 CG PHE A 2 2.320 0.074 -4.231 1.00 0.00 C ATOM 14 CD1 PHE A 2 0.978 0.283 -3.960 1.00 0.00 C ATOM 15 CD2 PHE A 2 2.871 0.657 -5.361 1.00 0.00 C ATOM 16 CE1 PHE A 2 0.200 1.059 -4.798 1.00 0.00 C ATOM 17 CE2 PHE A 2 2.098 1.435 -6.202 1.00 0.00 C ATOM 18 CZ PHE A 2 0.760 1.635 -5.921 1.00 0.00 C ATOM 0 H PHE A 2 3.998 -3.391 -2.292 1.00 0.00 H new ATOM 0 HA PHE A 2 1.521 -1.836 -2.429 1.00 0.00 H new ATOM 0 HB2 PHE A 2 3.415 -0.190 -2.430 1.00 0.00 H new ATOM 0 HB3 PHE A 2 4.101 -1.009 -3.820 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.534 -0.166 -3.084 1.00 0.00 H new ATOM 0 HD2 PHE A 2 3.916 0.502 -5.587 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.845 1.215 -4.575 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.539 1.886 -7.078 1.00 0.00 H new ATOM 0 HZ PHE A 2 0.154 2.241 -6.578 1.00 0.00 H new ATOM 28 N ILE A 3 1.053 -2.818 -4.699 1.00 0.00 N ATOM 29 CA ILE A 3 0.692 -3.604 -5.872 1.00 0.00 C ATOM 30 C ILE A 3 1.770 -3.514 -6.948 1.00 0.00 C ATOM 31 O ILE A 3 2.286 -4.531 -7.411 1.00 0.00 O ATOM 32 CB ILE A 3 -0.651 -3.142 -6.468 1.00 0.00 C ATOM 33 CG1 ILE A 3 -1.765 -3.269 -5.427 1.00 0.00 C ATOM 34 CG2 ILE A 3 -0.985 -3.952 -7.712 1.00 0.00 C ATOM 35 CD1 ILE A 3 -3.125 -2.853 -5.944 1.00 0.00 C ATOM 0 H ILE A 3 0.330 -2.169 -4.387 1.00 0.00 H new ATOM 0 HA ILE A 3 0.597 -4.638 -5.541 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.564 -2.094 -6.754 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.816 -4.303 -5.085 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.512 -2.659 -4.560 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.937 -3.614 -8.122 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.201 -3.816 -8.456 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.057 -5.008 -7.450 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.866 -2.969 -5.153 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.091 -1.810 -6.259 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.399 -3.480 -6.793 1.00 0.00 H new ATOM 47 N VAL A 4 2.107 -2.289 -7.339 1.00 0.00 N ATOM 48 CA VAL A 4 3.125 -2.065 -8.358 1.00 0.00 C ATOM 49 C VAL A 4 4.471 -2.636 -7.924 1.00 0.00 C ATOM 50 O VAL A 4 5.177 -3.262 -8.715 1.00 0.00 O ATOM 51 CB VAL A 4 3.292 -0.565 -8.665 1.00 0.00 C ATOM 52 CG1 VAL A 4 4.389 -0.350 -9.697 1.00 0.00 C ATOM 53 CG2 VAL A 4 1.975 0.030 -9.142 1.00 0.00 C ATOM 0 H VAL A 4 1.690 -1.437 -6.965 1.00 0.00 H new ATOM 0 HA VAL A 4 2.789 -2.577 -9.259 1.00 0.00 H new ATOM 0 HB VAL A 4 3.585 -0.054 -7.748 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.493 0.716 -9.901 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.332 -0.739 -9.312 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.130 -0.872 -10.618 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.111 1.090 -9.355 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.651 -0.483 -10.047 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.219 -0.091 -8.366 1.00 0.00 H new ATOM 63 N LYS A 5 4.821 -2.417 -6.661 1.00 0.00 N ATOM 64 CA LYS A 5 6.081 -2.911 -6.120 1.00 0.00 C ATOM 65 C LYS A 5 6.204 -4.418 -6.315 1.00 0.00 C ATOM 66 O LYS A 5 7.263 -4.920 -6.692 1.00 0.00 O ATOM 67 CB LYS A 5 6.190 -2.568 -4.632 1.00 0.00 C ATOM 68 CG LYS A 5 6.758 -1.185 -4.366 1.00 0.00 C ATOM 69 CD LYS A 5 7.521 -1.138 -3.053 1.00 0.00 C ATOM 70 CE LYS A 5 8.601 -0.067 -3.074 1.00 0.00 C ATOM 71 NZ LYS A 5 8.028 1.296 -3.250 1.00 0.00 N ATOM 0 H LYS A 5 4.249 -1.900 -5.993 1.00 0.00 H new ATOM 0 HA LYS A 5 6.894 -2.425 -6.660 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.201 -2.639 -4.178 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.820 -3.311 -4.142 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.421 -0.900 -5.183 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.948 -0.456 -4.343 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.828 -0.941 -2.235 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.975 -2.110 -2.860 1.00 0.00 H new ATOM 0 HE2 LYS A 5 9.168 -0.105 -2.144 1.00 0.00 H new ATOM 0 HE3 LYS A 5 9.301 -0.274 -3.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.786 2.004 -3.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.581 1.366 -4.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.316 1.471 -2.512 1.00 0.00 H new ATOM 85 N ARG A 6 5.115 -5.135 -6.058 1.00 0.00 N ATOM 86 CA ARG A 6 5.102 -6.585 -6.206 1.00 0.00 C ATOM 87 C ARG A 6 5.299 -6.984 -7.665 1.00 0.00 C ATOM 88 O ARG A 6 6.124 -7.843 -7.979 1.00 0.00 O ATOM 89 CB ARG A 6 3.784 -7.160 -5.683 1.00 0.00 C ATOM 90 CG ARG A 6 3.911 -7.837 -4.328 1.00 0.00 C ATOM 91 CD ARG A 6 3.951 -9.351 -4.463 1.00 0.00 C ATOM 92 NE ARG A 6 2.747 -9.876 -5.102 1.00 0.00 N ATOM 93 CZ ARG A 6 2.468 -11.172 -5.191 1.00 0.00 C ATOM 94 NH1 ARG A 6 3.301 -12.069 -4.683 1.00 0.00 N ATOM 95 NH2 ARG A 6 1.352 -11.571 -5.788 1.00 0.00 N ATOM 0 H ARG A 6 4.230 -4.735 -5.746 1.00 0.00 H new ATOM 0 HA ARG A 6 5.927 -6.992 -5.621 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.050 -6.357 -5.611 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.399 -7.880 -6.405 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.817 -7.491 -3.831 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.071 -7.549 -3.696 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.826 -9.640 -5.046 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.063 -9.800 -3.476 1.00 0.00 H new ATOM 0 HE ARG A 6 2.084 -9.212 -5.502 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.159 -11.765 -4.222 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.084 -13.063 -4.753 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.708 -10.883 -6.179 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.138 -12.566 -5.856 1.00 0.00 H new ATOM 109 N PHE A 7 4.537 -6.355 -8.554 1.00 0.00 N ATOM 110 CA PHE A 7 4.627 -6.646 -9.980 1.00 0.00 C ATOM 111 C PHE A 7 6.020 -6.326 -10.513 1.00 0.00 C ATOM 112 O PHE A 7 6.703 -7.193 -11.059 1.00 0.00 O ATOM 113 CB PHE A 7 3.577 -5.845 -10.752 1.00 0.00 C ATOM 114 CG PHE A 7 3.082 -6.540 -11.988 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.592 -7.834 -11.922 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.108 -5.900 -13.217 1.00 0.00 C ATOM 117 CE1 PHE A 7 2.136 -8.477 -13.057 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.652 -6.537 -14.355 1.00 0.00 C ATOM 119 CZ PHE A 7 2.167 -7.828 -14.276 1.00 0.00 C ATOM 0 H PHE A 7 3.850 -5.641 -8.312 1.00 0.00 H new ATOM 0 HA PHE A 7 4.439 -7.710 -10.121 1.00 0.00 H new ATOM 0 HB2 PHE A 7 2.731 -5.643 -10.095 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.001 -4.881 -11.032 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.566 -8.347 -10.972 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.489 -4.892 -13.286 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.756 -9.486 -12.991 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.675 -6.026 -15.306 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.813 -8.329 -15.165 1.00 0.00 H new ATOM 129 N LYS A 8 6.436 -5.075 -10.351 1.00 0.00 N ATOM 130 CA LYS A 8 7.748 -4.638 -10.815 1.00 0.00 C ATOM 131 C LYS A 8 8.843 -5.570 -10.306 1.00 0.00 C ATOM 132 O LYS A 8 9.837 -5.809 -10.993 1.00 0.00 O ATOM 133 CB LYS A 8 8.025 -3.206 -10.350 1.00 0.00 C ATOM 134 CG LYS A 8 8.311 -3.094 -8.862 1.00 0.00 C ATOM 135 CD LYS A 8 8.688 -1.675 -8.472 1.00 0.00 C ATOM 136 CE LYS A 8 9.966 -1.227 -9.165 1.00 0.00 C ATOM 137 NZ LYS A 8 11.070 -2.209 -8.981 1.00 0.00 N ATOM 0 H LYS A 8 5.883 -4.345 -9.902 1.00 0.00 H new ATOM 0 HA LYS A 8 7.749 -4.666 -11.905 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.875 -2.811 -10.906 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.166 -2.581 -10.594 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.433 -3.406 -8.297 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.120 -3.773 -8.594 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.875 -0.997 -8.732 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.819 -1.616 -7.391 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.774 -1.092 -10.229 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.272 -0.258 -8.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.975 -1.766 -9.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.103 -2.512 -7.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.904 -3.036 -9.589 1.00 0.00 H new ATOM 151 N ILE A 9 8.654 -6.094 -9.100 1.00 0.00 N ATOM 152 CA ILE A 9 9.625 -7.002 -8.501 1.00 0.00 C ATOM 153 C ILE A 9 9.555 -8.383 -9.143 1.00 0.00 C ATOM 154 O ILE A 9 10.557 -8.903 -9.636 1.00 0.00 O ATOM 155 CB ILE A 9 9.403 -7.142 -6.983 1.00 0.00 C ATOM 156 CG1 ILE A 9 9.906 -5.894 -6.255 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.104 -8.386 -6.458 1.00 0.00 C ATOM 158 CD1 ILE A 9 9.406 -5.782 -4.832 1.00 0.00 C ATOM 0 H ILE A 9 7.838 -5.906 -8.518 1.00 0.00 H new ATOM 0 HA ILE A 9 10.611 -6.571 -8.678 1.00 0.00 H new ATOM 0 HB ILE A 9 8.334 -7.244 -6.795 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.996 -5.901 -6.249 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.596 -5.009 -6.811 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.938 -8.471 -5.384 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.704 -9.268 -6.958 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.173 -8.311 -6.655 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.802 -4.874 -4.378 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.317 -5.743 -4.831 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.738 -6.649 -4.260 1.00 0.00 H new ATOM 170 N LEU A 10 8.364 -8.973 -9.136 1.00 0.00 N ATOM 171 CA LEU A 10 8.162 -10.294 -9.720 1.00 0.00 C ATOM 172 C LEU A 10 8.705 -10.349 -11.145 1.00 0.00 C ATOM 173 O LEU A 10 9.445 -11.265 -11.503 1.00 0.00 O ATOM 174 CB LEU A 10 6.675 -10.654 -9.715 1.00 0.00 C ATOM 175 CG LEU A 10 6.191 -11.492 -8.531 1.00 0.00 C ATOM 176 CD1 LEU A 10 6.043 -10.627 -7.289 1.00 0.00 C ATOM 177 CD2 LEU A 10 4.875 -12.178 -8.866 1.00 0.00 C ATOM 0 H LEU A 10 7.524 -8.557 -8.733 1.00 0.00 H new ATOM 0 HA LEU A 10 8.707 -11.018 -9.115 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.098 -9.730 -9.740 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.450 -11.195 -10.634 1.00 0.00 H new ATOM 0 HG LEU A 10 6.936 -12.260 -8.326 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.698 -11.241 -6.457 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.006 -10.184 -7.037 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.319 -9.836 -7.481 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.546 -12.770 -8.012 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.121 -11.426 -9.098 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.014 -12.831 -9.728 1.00 0.00 H new ATOM 189 N VAL A 11 8.333 -9.361 -11.953 1.00 0.00 N ATOM 190 CA VAL A 11 8.785 -9.295 -13.337 1.00 0.00 C ATOM 191 C VAL A 11 10.277 -8.990 -13.414 1.00 0.00 C ATOM 192 O VAL A 11 10.901 -8.633 -12.415 1.00 0.00 O ATOM 193 CB VAL A 11 8.012 -8.224 -14.130 1.00 0.00 C ATOM 194 CG1 VAL A 11 6.516 -8.490 -14.065 1.00 0.00 C ATOM 195 CG2 VAL A 11 8.338 -6.834 -13.605 1.00 0.00 C ATOM 0 H VAL A 11 7.720 -8.596 -11.673 1.00 0.00 H new ATOM 0 HA VAL A 11 8.593 -10.273 -13.779 1.00 0.00 H new ATOM 0 HB VAL A 11 8.321 -8.275 -15.174 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.985 -7.724 -14.630 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.302 -9.470 -14.492 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.187 -8.467 -13.026 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.783 -6.090 -14.177 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.058 -6.767 -12.554 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.407 -6.648 -13.708 1.00 0.00 H new TER 205 VAL A 11