USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 84 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.039 5.005 4.054 1.00 0.00 N ATOM 2 CA ALA A 1 -2.197 4.245 2.827 1.00 0.00 C ATOM 3 C ALA A 1 -3.483 3.419 2.906 1.00 0.00 C ATOM 4 O ALA A 1 -3.646 2.602 3.811 1.00 0.00 O ATOM 5 CB ALA A 1 -0.959 3.375 2.601 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.166 5.568 4.004 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.854 5.640 4.176 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.984 4.352 4.862 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.286 4.914 1.971 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.078 2.805 1.680 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.077 4.011 2.523 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.838 2.689 3.439 1.00 0.00 H new ATOM 11 N LYS A 2 -4.364 3.660 1.946 1.00 0.00 N ATOM 12 CA LYS A 2 -5.630 2.949 1.895 1.00 0.00 C ATOM 13 C LYS A 2 -5.432 1.615 1.172 1.00 0.00 C ATOM 14 O LYS A 2 -6.201 0.678 1.372 1.00 0.00 O ATOM 15 CB LYS A 2 -6.715 3.831 1.275 1.00 0.00 C ATOM 16 CG LYS A 2 -7.117 4.959 2.228 1.00 0.00 C ATOM 17 CD LYS A 2 -7.813 4.404 3.471 1.00 0.00 C ATOM 18 CE LYS A 2 -9.221 4.985 3.617 1.00 0.00 C ATOM 19 NZ LYS A 2 -9.598 5.078 5.046 1.00 0.00 N ATOM 0 H LYS A 2 -4.226 4.338 1.197 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.978 2.717 2.902 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.353 4.254 0.338 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.588 3.225 1.035 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.232 5.523 2.524 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.781 5.654 1.715 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -7.869 3.317 3.406 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.225 4.640 4.358 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.262 5.973 3.159 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.937 4.357 3.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.556 5.474 5.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.578 4.130 5.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.925 5.695 5.543 1.00 0.00 H new ATOM 32 N PHE A 3 -4.397 1.575 0.346 1.00 0.00 N ATOM 33 CA PHE A 3 -4.089 0.372 -0.408 1.00 0.00 C ATOM 34 C PHE A 3 -3.628 -0.754 0.519 1.00 0.00 C ATOM 35 O PHE A 3 -3.782 -1.932 0.197 1.00 0.00 O ATOM 36 CB PHE A 3 -2.949 0.724 -1.367 1.00 0.00 C ATOM 37 CG PHE A 3 -3.413 1.070 -2.784 1.00 0.00 C ATOM 38 CD1 PHE A 3 -3.809 0.082 -3.630 1.00 0.00 C ATOM 39 CD2 PHE A 3 -3.429 2.366 -3.196 1.00 0.00 C ATOM 40 CE1 PHE A 3 -4.239 0.403 -4.944 1.00 0.00 C ATOM 41 CE2 PHE A 3 -3.860 2.687 -4.511 1.00 0.00 C ATOM 42 CZ PHE A 3 -4.255 1.698 -5.357 1.00 0.00 C ATOM 0 H PHE A 3 -3.761 2.356 0.182 1.00 0.00 H new ATOM 0 HA PHE A 3 -4.977 0.029 -0.939 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.394 1.570 -0.961 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.257 -0.117 -1.417 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.796 -0.947 -3.302 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.114 3.151 -2.524 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.554 -0.382 -5.616 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.874 3.716 -4.839 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.581 1.942 -6.357 1.00 0.00 H new ATOM 52 N ASP A 4 -3.071 -0.353 1.653 1.00 0.00 N ATOM 53 CA ASP A 4 -2.587 -1.314 2.630 1.00 0.00 C ATOM 54 C ASP A 4 -3.745 -1.744 3.532 1.00 0.00 C ATOM 55 O ASP A 4 -3.696 -2.810 4.144 1.00 0.00 O ATOM 56 CB ASP A 4 -1.501 -0.700 3.515 1.00 0.00 C ATOM 57 CG ASP A 4 -0.929 -1.636 4.581 1.00 0.00 C ATOM 58 OD1 ASP A 4 -1.297 -2.818 4.657 1.00 0.00 O ATOM 59 OD2 ASP A 4 -0.058 -1.101 5.366 1.00 0.00 O ATOM 0 H ASP A 4 -2.944 0.624 1.917 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.173 -2.165 2.090 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.685 -0.358 2.878 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.911 0.181 4.009 1.00 0.00 H new ATOM 65 N LYS A 5 -4.759 -0.894 3.586 1.00 0.00 N ATOM 66 CA LYS A 5 -5.927 -1.174 4.404 1.00 0.00 C ATOM 67 C LYS A 5 -6.784 -2.238 3.715 1.00 0.00 C ATOM 68 O LYS A 5 -7.486 -2.999 4.379 1.00 0.00 O ATOM 69 CB LYS A 5 -6.686 0.118 4.714 1.00 0.00 C ATOM 70 CG LYS A 5 -6.247 0.701 6.060 1.00 0.00 C ATOM 71 CD LYS A 5 -6.955 -0.001 7.219 1.00 0.00 C ATOM 72 CE LYS A 5 -6.254 0.291 8.547 1.00 0.00 C ATOM 73 NZ LYS A 5 -7.002 -0.314 9.672 1.00 0.00 N ATOM 0 H LYS A 5 -4.796 -0.011 3.077 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.626 -1.581 5.369 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.510 0.847 3.923 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.758 -0.080 4.731 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.168 0.596 6.171 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.468 1.768 6.087 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.992 0.330 7.271 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.972 -1.076 7.042 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.238 -0.104 8.523 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.174 1.368 8.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.513 -0.106 10.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.963 0.083 9.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.057 -1.344 9.539 1.00 0.00 H new ATOM 86 N PHE A 6 -6.698 -2.257 2.393 1.00 0.00 N ATOM 87 CA PHE A 6 -7.456 -3.215 1.607 1.00 0.00 C ATOM 88 C PHE A 6 -7.033 -4.649 1.933 1.00 0.00 C ATOM 89 O PHE A 6 -7.855 -5.563 1.912 1.00 0.00 O ATOM 90 CB PHE A 6 -7.151 -2.929 0.135 1.00 0.00 C ATOM 91 CG PHE A 6 -8.226 -2.103 -0.574 1.00 0.00 C ATOM 92 CD1 PHE A 6 -9.528 -2.494 -0.523 1.00 0.00 C ATOM 93 CD2 PHE A 6 -7.880 -0.978 -1.255 1.00 0.00 C ATOM 94 CE1 PHE A 6 -10.526 -1.729 -1.181 1.00 0.00 C ATOM 95 CE2 PHE A 6 -8.879 -0.212 -1.913 1.00 0.00 C ATOM 96 CZ PHE A 6 -10.179 -0.604 -1.862 1.00 0.00 C ATOM 0 H PHE A 6 -6.114 -1.624 1.846 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.519 -3.118 1.828 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.199 -2.402 0.067 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.029 -3.876 -0.391 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.802 -3.387 0.019 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.846 -0.667 -1.296 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.560 -2.040 -1.141 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.605 0.682 -2.454 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.938 -0.021 -2.363 1.00 0.00 H new ATOM 106 N TYR A 7 -5.751 -4.800 2.229 1.00 0.00 N ATOM 107 CA TYR A 7 -5.207 -6.108 2.559 1.00 0.00 C ATOM 108 C TYR A 7 -5.617 -6.529 3.971 1.00 0.00 C ATOM 109 O TYR A 7 -5.686 -7.720 4.272 1.00 0.00 O ATOM 110 CB TYR A 7 -3.686 -5.959 2.506 1.00 0.00 C ATOM 111 CG TYR A 7 -3.079 -6.258 1.133 1.00 0.00 C ATOM 112 CD1 TYR A 7 -3.137 -7.536 0.618 1.00 0.00 C ATOM 113 CD2 TYR A 7 -2.475 -5.249 0.411 1.00 0.00 C ATOM 114 CE1 TYR A 7 -2.566 -7.819 -0.673 1.00 0.00 C ATOM 115 CE2 TYR A 7 -1.904 -5.532 -0.881 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.977 -6.802 -1.359 1.00 0.00 C ATOM 117 OH TYR A 7 -1.439 -7.069 -2.579 1.00 0.00 O ATOM 0 H TYR A 7 -5.072 -4.039 2.248 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.576 -6.864 1.866 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.420 -4.942 2.796 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.240 -6.627 3.243 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.611 -8.325 1.183 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.430 -4.248 0.814 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.604 -8.816 -1.087 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.428 -4.752 -1.457 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.054 -6.249 -2.953 1.00 0.00 H new ATOM 127 N GLY A 8 -5.877 -5.530 4.801 1.00 0.00 N ATOM 128 CA GLY A 8 -6.278 -5.783 6.175 1.00 0.00 C ATOM 129 C GLY A 8 -7.739 -6.232 6.247 1.00 0.00 C ATOM 130 O GLY A 8 -8.125 -6.956 7.162 1.00 0.00 O ATOM 0 H GLY A 8 -5.818 -4.543 4.549 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.637 -6.550 6.609 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.142 -4.879 6.769 1.00 0.00 H new ATOM 134 N LEU A 9 -8.510 -5.782 5.268 1.00 0.00 N ATOM 135 CA LEU A 9 -9.921 -6.128 5.208 1.00 0.00 C ATOM 136 C LEU A 9 -10.082 -7.473 4.495 1.00 0.00 C ATOM 137 O LEU A 9 -11.099 -8.145 4.654 1.00 0.00 O ATOM 138 CB LEU A 9 -10.724 -4.993 4.570 1.00 0.00 C ATOM 139 CG LEU A 9 -12.143 -5.348 4.118 1.00 0.00 C ATOM 140 CD1 LEU A 9 -13.061 -5.576 5.320 1.00 0.00 C ATOM 141 CD2 LEU A 9 -12.696 -4.284 3.168 1.00 0.00 C ATOM 0 H LEU A 9 -8.185 -5.181 4.510 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.327 -6.249 6.212 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.786 -4.172 5.284 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -10.171 -4.623 3.707 1.00 0.00 H new ATOM 0 HG LEU A 9 -12.101 -6.286 3.564 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -14.063 -5.827 4.971 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.672 -6.395 5.925 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -13.103 -4.669 5.923 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.705 -4.559 2.861 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.721 -3.320 3.676 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -12.056 -4.213 2.289 1.00 0.00 H new ATOM 153 N MET A 10 -9.062 -7.824 3.725 1.00 0.00 N ATOM 154 CA MET A 10 -9.077 -9.074 2.987 1.00 0.00 C ATOM 155 C MET A 10 -8.890 -10.268 3.926 1.00 0.00 C ATOM 156 O MET A 10 -8.416 -10.109 5.051 1.00 0.00 O ATOM 157 CB MET A 10 -7.959 -9.066 1.943 1.00 0.00 C ATOM 158 CG MET A 10 -8.509 -9.369 0.547 1.00 0.00 C ATOM 159 SD MET A 10 -8.778 -11.124 0.365 1.00 0.00 S ATOM 160 CE MET A 10 -7.342 -11.557 -0.603 1.00 0.00 C ATOM 0 H MET A 10 -8.220 -7.263 3.597 1.00 0.00 H new ATOM 0 HA MET A 10 -10.045 -9.171 2.495 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.466 -8.094 1.940 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.204 -9.806 2.208 1.00 0.00 H new ATOM 0 HG2 MET A 10 -9.444 -8.831 0.391 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.810 -9.019 -0.212 1.00 0.00 H new ATOM 0 HE1 MET A 10 -7.351 -12.627 -0.809 1.00 0.00 H new ATOM 0 HE2 MET A 10 -7.358 -11.006 -1.543 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.439 -11.302 -0.048 1.00 0.00 H new TER 170 MET A 10