USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 99 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 3 1.816 -2.903 -4.512 1.00 0.00 N ATOM 29 CA ILE A 3 1.535 -3.642 -5.737 1.00 0.00 C ATOM 30 C ILE A 3 2.511 -3.262 -6.845 1.00 0.00 C ATOM 31 O ILE A 3 3.090 -4.128 -7.501 1.00 0.00 O ATOM 32 CB ILE A 3 0.096 -3.393 -6.227 1.00 0.00 C ATOM 33 CG1 ILE A 3 -0.913 -3.871 -5.182 1.00 0.00 C ATOM 34 CG2 ILE A 3 -0.138 -4.093 -7.558 1.00 0.00 C ATOM 35 CD1 ILE A 3 -2.118 -2.967 -5.046 1.00 0.00 C ATOM 0 HA ILE A 3 1.652 -4.700 -5.501 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.042 -2.322 -6.373 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.249 -4.874 -5.446 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.415 -3.946 -4.216 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.159 -3.908 -7.892 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.562 -3.708 -8.300 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.016 -5.165 -7.437 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.790 -3.368 -4.287 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.793 -1.969 -4.752 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.641 -2.911 -6.001 1.00 0.00 H new ATOM 47 N VAL A 4 2.691 -1.961 -7.047 1.00 0.00 N ATOM 48 CA VAL A 4 3.600 -1.465 -8.073 1.00 0.00 C ATOM 49 C VAL A 4 4.973 -2.117 -7.953 1.00 0.00 C ATOM 50 O VAL A 4 5.513 -2.639 -8.929 1.00 0.00 O ATOM 51 CB VAL A 4 3.761 0.065 -7.989 1.00 0.00 C ATOM 52 CG1 VAL A 4 4.699 0.564 -9.078 1.00 0.00 C ATOM 53 CG2 VAL A 4 2.406 0.749 -8.087 1.00 0.00 C ATOM 0 H VAL A 4 2.219 -1.231 -6.513 1.00 0.00 H new ATOM 0 HA VAL A 4 3.161 -1.724 -9.036 1.00 0.00 H new ATOM 0 HB VAL A 4 4.200 0.314 -7.023 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.800 1.647 -9.003 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.677 0.099 -8.957 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.292 0.305 -10.055 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.538 1.829 -8.026 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.938 0.494 -9.038 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.770 0.415 -7.268 1.00 0.00 H new ATOM 63 N LYS A 5 5.534 -2.084 -6.749 1.00 0.00 N ATOM 64 CA LYS A 5 6.844 -2.673 -6.498 1.00 0.00 C ATOM 65 C LYS A 5 6.800 -4.188 -6.665 1.00 0.00 C ATOM 66 O LYS A 5 7.641 -4.771 -7.349 1.00 0.00 O ATOM 67 CB LYS A 5 7.324 -2.317 -5.089 1.00 0.00 C ATOM 68 CG LYS A 5 8.212 -1.086 -5.041 1.00 0.00 C ATOM 69 CD LYS A 5 9.517 -1.310 -5.785 1.00 0.00 C ATOM 70 CE LYS A 5 10.714 -1.222 -4.850 1.00 0.00 C ATOM 71 NZ LYS A 5 10.973 0.177 -4.411 1.00 0.00 N ATOM 0 H LYS A 5 5.101 -1.655 -5.931 1.00 0.00 H new ATOM 0 HA LYS A 5 7.544 -2.266 -7.227 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.457 -2.154 -4.449 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.870 -3.165 -4.675 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.684 -0.238 -5.478 1.00 0.00 H new ATOM 0 HG3 LYS A 5 8.423 -0.829 -4.003 1.00 0.00 H new ATOM 0 HD2 LYS A 5 9.500 -2.288 -6.265 1.00 0.00 H new ATOM 0 HD3 LYS A 5 9.617 -0.568 -6.577 1.00 0.00 H new ATOM 0 HE2 LYS A 5 10.540 -1.850 -3.977 1.00 0.00 H new ATOM 0 HE3 LYS A 5 11.598 -1.614 -5.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 11.796 0.195 -3.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 11.165 0.772 -5.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 10.139 0.543 -3.908 1.00 0.00 H new ATOM 85 N ARG A 6 5.814 -4.820 -6.036 1.00 0.00 N ATOM 86 CA ARG A 6 5.662 -6.268 -6.116 1.00 0.00 C ATOM 87 C ARG A 6 5.654 -6.734 -7.568 1.00 0.00 C ATOM 88 O ARG A 6 6.461 -7.576 -7.965 1.00 0.00 O ATOM 89 CB ARG A 6 4.370 -6.704 -5.422 1.00 0.00 C ATOM 90 CG ARG A 6 4.561 -7.084 -3.963 1.00 0.00 C ATOM 91 CD ARG A 6 3.530 -8.109 -3.514 1.00 0.00 C ATOM 92 NE ARG A 6 2.167 -7.683 -3.819 1.00 0.00 N ATOM 93 CZ ARG A 6 1.084 -8.315 -3.380 1.00 0.00 C ATOM 94 NH1 ARG A 6 1.206 -9.394 -2.619 1.00 0.00 N ATOM 95 NH2 ARG A 6 -0.123 -7.867 -3.700 1.00 0.00 N ATOM 0 H ARG A 6 5.109 -4.352 -5.466 1.00 0.00 H new ATOM 0 HA ARG A 6 6.512 -6.727 -5.610 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.642 -5.895 -5.486 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.949 -7.554 -5.958 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.563 -7.488 -3.819 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.484 -6.192 -3.341 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.730 -9.062 -4.003 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.627 -8.275 -2.441 1.00 0.00 H new ATOM 0 HE ARG A 6 2.039 -6.855 -4.401 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.133 -9.740 -2.370 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.373 -9.878 -2.283 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.220 -7.036 -4.284 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.954 -8.353 -3.362 1.00 0.00 H new ATOM 109 N PHE A 7 4.738 -6.183 -8.357 1.00 0.00 N ATOM 110 CA PHE A 7 4.624 -6.544 -9.765 1.00 0.00 C ATOM 111 C PHE A 7 5.973 -6.423 -10.468 1.00 0.00 C ATOM 112 O PHE A 7 6.470 -7.386 -11.052 1.00 0.00 O ATOM 113 CB PHE A 7 3.592 -5.653 -10.460 1.00 0.00 C ATOM 114 CG PHE A 7 2.884 -6.331 -11.598 1.00 0.00 C ATOM 115 CD1 PHE A 7 1.858 -7.230 -11.355 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.244 -6.069 -12.910 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.204 -7.856 -12.399 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.592 -6.691 -13.959 1.00 0.00 C ATOM 119 CZ PHE A 7 1.572 -7.587 -13.703 1.00 0.00 C ATOM 0 H PHE A 7 4.063 -5.484 -8.045 1.00 0.00 H new ATOM 0 HA PHE A 7 4.295 -7.582 -9.823 1.00 0.00 H new ATOM 0 HB2 PHE A 7 2.854 -5.325 -9.727 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.089 -4.758 -10.834 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.566 -7.444 -10.338 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.042 -5.371 -13.116 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.406 -8.555 -12.196 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.880 -6.477 -14.978 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.063 -8.076 -14.521 1.00 0.00 H new ATOM 129 N LYS A 8 6.560 -5.233 -10.408 1.00 0.00 N ATOM 130 CA LYS A 8 7.852 -4.984 -11.038 1.00 0.00 C ATOM 131 C LYS A 8 8.875 -6.033 -10.614 1.00 0.00 C ATOM 132 O LYS A 8 9.729 -6.434 -11.405 1.00 0.00 O ATOM 133 CB LYS A 8 8.358 -3.586 -10.674 1.00 0.00 C ATOM 134 CG LYS A 8 7.574 -2.465 -11.333 1.00 0.00 C ATOM 135 CD LYS A 8 8.422 -1.712 -12.345 1.00 0.00 C ATOM 136 CE LYS A 8 9.098 -0.503 -11.716 1.00 0.00 C ATOM 137 NZ LYS A 8 10.539 -0.755 -11.439 1.00 0.00 N ATOM 0 H LYS A 8 6.162 -4.425 -9.929 1.00 0.00 H new ATOM 0 HA LYS A 8 7.720 -5.047 -12.118 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.312 -3.463 -9.592 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.406 -3.502 -10.961 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.695 -2.877 -11.828 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.216 -1.773 -10.571 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.179 -2.380 -12.756 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.796 -1.389 -13.177 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.001 0.355 -12.382 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.589 -0.245 -10.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.964 0.092 -11.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.631 -1.557 -10.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.030 -0.976 -12.329 1.00 0.00 H new ATOM 151 N ILE A 9 8.781 -6.474 -9.364 1.00 0.00 N ATOM 152 CA ILE A 9 9.697 -7.478 -8.838 1.00 0.00 C ATOM 153 C ILE A 9 9.368 -8.863 -9.385 1.00 0.00 C ATOM 154 O ILE A 9 10.263 -9.661 -9.666 1.00 0.00 O ATOM 155 CB ILE A 9 9.657 -7.524 -7.299 1.00 0.00 C ATOM 156 CG1 ILE A 9 10.125 -6.190 -6.715 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.519 -8.666 -6.781 1.00 0.00 C ATOM 158 CD1 ILE A 9 9.525 -5.879 -5.361 1.00 0.00 C ATOM 0 H ILE A 9 8.080 -6.152 -8.697 1.00 0.00 H new ATOM 0 HA ILE A 9 10.698 -7.191 -9.160 1.00 0.00 H new ATOM 0 HB ILE A 9 8.629 -7.697 -6.982 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.211 -6.202 -6.628 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.870 -5.389 -7.409 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.481 -8.686 -5.692 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.145 -9.611 -7.174 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.549 -8.520 -7.105 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.901 -4.919 -5.008 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.439 -5.834 -5.446 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.802 -6.660 -4.652 1.00 0.00 H new ATOM 170 N LEU A 10 8.078 -9.142 -9.537 1.00 0.00 N ATOM 171 CA LEU A 10 7.629 -10.430 -10.054 1.00 0.00 C ATOM 172 C LEU A 10 8.069 -10.619 -11.502 1.00 0.00 C ATOM 173 O LEU A 10 8.280 -11.744 -11.956 1.00 0.00 O ATOM 174 CB LEU A 10 6.107 -10.541 -9.952 1.00 0.00 C ATOM 175 CG LEU A 10 5.333 -10.370 -11.259 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.278 -11.684 -12.023 1.00 0.00 C ATOM 177 CD2 LEU A 10 3.928 -9.853 -10.983 1.00 0.00 C ATOM 0 H LEU A 10 7.324 -8.493 -9.310 1.00 0.00 H new ATOM 0 HA LEU A 10 8.085 -11.215 -9.450 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.861 -11.516 -9.532 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.755 -9.791 -9.244 1.00 0.00 H new ATOM 0 HG LEU A 10 5.855 -9.637 -11.874 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.723 -11.543 -12.950 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.291 -12.014 -12.253 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.780 -12.439 -11.414 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.391 -9.737 -11.925 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.397 -10.562 -10.348 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.988 -8.889 -10.479 1.00 0.00 H new ATOM 189 N VAL A 11 8.206 -9.511 -12.223 1.00 0.00 N ATOM 190 CA VAL A 11 8.623 -9.553 -13.619 1.00 0.00 C ATOM 191 C VAL A 11 10.134 -9.391 -13.746 1.00 0.00 C ATOM 192 O VAL A 11 10.719 -9.723 -14.777 1.00 0.00 O ATOM 193 CB VAL A 11 7.929 -8.455 -14.446 1.00 0.00 C ATOM 194 CG1 VAL A 11 6.419 -8.636 -14.413 1.00 0.00 C ATOM 195 CG2 VAL A 11 8.320 -7.077 -13.936 1.00 0.00 C ATOM 0 H VAL A 11 8.034 -8.572 -11.863 1.00 0.00 H new ATOM 0 HA VAL A 11 8.331 -10.529 -14.007 1.00 0.00 H new ATOM 0 HB VAL A 11 8.259 -8.541 -15.481 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.945 -7.851 -15.003 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.160 -9.609 -14.830 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.068 -8.578 -13.383 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.820 -6.313 -14.532 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.021 -6.977 -12.893 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.400 -6.952 -14.017 1.00 0.00 H new