USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 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 ASP N :NH3+ -155:sc= 0.134 (180deg=-0.426) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl 142:sc= -0.377 (180deg=-1.94!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA ASP A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C ASP A 1 1.771 -1.286 -2.017 1.00 0.00 C ATOM 4 O ASP A 1 1.814 -1.301 -3.246 1.00 0.00 O ATOM 5 CB ASP A 1 3.580 0.051 -0.983 1.00 0.00 C ATOM 6 CG ASP A 1 4.156 -1.182 -0.285 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.712 -1.564 0.808 1.00 0.00 O ATOM 8 OD2 ASP A 1 5.116 -1.768 -0.917 1.00 0.00 O ATOM 0 H1 ASP A 1 1.176 0.980 0.316 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.404 -0.460 -0.148 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.859 -0.520 0.726 1.00 0.00 H new ATOM 0 HA ASP A 1 1.776 0.880 -1.816 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.095 0.185 -1.934 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.799 0.929 -0.376 1.00 0.00 H new ATOM 14 N VAL A 2 1.472 -2.334 -1.263 1.00 0.00 N ATOM 15 CA VAL A 2 1.162 -3.622 -1.861 1.00 0.00 C ATOM 16 C VAL A 2 -0.356 -3.814 -1.888 1.00 0.00 C ATOM 17 O VAL A 2 -0.978 -4.019 -0.847 1.00 0.00 O ATOM 18 CB VAL A 2 1.892 -4.737 -1.111 1.00 0.00 C ATOM 19 CG1 VAL A 2 3.391 -4.444 -1.019 1.00 0.00 C ATOM 20 CG2 VAL A 2 1.289 -4.950 0.279 1.00 0.00 C ATOM 0 H VAL A 2 1.438 -2.318 -0.244 1.00 0.00 H new ATOM 0 HA VAL A 2 1.513 -3.659 -2.892 1.00 0.00 H new ATOM 0 HB VAL A 2 1.764 -5.660 -1.676 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.887 -5.252 -0.481 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.809 -4.366 -2.023 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.546 -3.505 -0.487 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.827 -5.748 0.790 1.00 0.00 H new ATOM 0 HG22 VAL A 2 1.371 -4.029 0.856 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.239 -5.225 0.182 1.00 0.00 H new ATOM 30 N PRO A 3 -0.923 -3.740 -3.122 1.00 0.00 N ATOM 31 CA PRO A 3 -2.356 -3.904 -3.298 1.00 0.00 C ATOM 32 C PRO A 3 -2.760 -5.374 -3.163 1.00 0.00 C ATOM 33 O PRO A 3 -2.012 -6.266 -3.562 1.00 0.00 O ATOM 34 CB PRO A 3 -2.651 -3.331 -4.675 1.00 0.00 C ATOM 35 CG PRO A 3 -1.319 -3.293 -5.405 1.00 0.00 C ATOM 36 CD PRO A 3 -0.218 -3.498 -4.377 1.00 0.00 C ATOM 0 HA PRO A 3 -2.936 -3.387 -2.533 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.372 -3.950 -5.209 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.083 -2.333 -4.598 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.279 -4.071 -6.167 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.191 -2.339 -5.916 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.419 -4.342 -4.642 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.426 -2.622 -4.307 1.00 0.00 H new ATOM 44 N LYS A 4 -3.941 -5.580 -2.600 1.00 0.00 N ATOM 45 CA LYS A 4 -4.453 -6.927 -2.407 1.00 0.00 C ATOM 46 C LYS A 4 -4.719 -7.566 -3.771 1.00 0.00 C ATOM 47 O LYS A 4 -4.825 -8.787 -3.878 1.00 0.00 O ATOM 48 CB LYS A 4 -5.675 -6.908 -1.487 1.00 0.00 C ATOM 49 CG LYS A 4 -5.277 -6.556 -0.053 1.00 0.00 C ATOM 50 CD LYS A 4 -5.517 -5.072 0.234 1.00 0.00 C ATOM 51 CE LYS A 4 -5.636 -4.817 1.738 1.00 0.00 C ATOM 52 NZ LYS A 4 -5.568 -3.366 2.024 1.00 0.00 N ATOM 0 H LYS A 4 -4.558 -4.838 -2.271 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.713 -7.548 -1.903 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.400 -6.183 -1.855 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.162 -7.883 -1.504 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.851 -7.163 0.647 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.226 -6.795 0.106 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.697 -4.482 -0.175 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.427 -4.743 -0.267 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.577 -5.223 2.108 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.835 -5.336 2.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.650 -3.210 3.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.659 -2.988 1.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.347 -2.879 1.536 1.00 0.00 H new ATOM 65 N SER A 5 -4.820 -6.713 -4.780 1.00 0.00 N ATOM 66 CA SER A 5 -5.072 -7.179 -6.132 1.00 0.00 C ATOM 67 C SER A 5 -3.828 -7.877 -6.686 1.00 0.00 C ATOM 68 O SER A 5 -3.924 -8.684 -7.609 1.00 0.00 O ATOM 69 CB SER A 5 -5.483 -6.023 -7.046 1.00 0.00 C ATOM 70 OG SER A 5 -6.818 -6.167 -7.523 1.00 0.00 O ATOM 0 H SER A 5 -4.732 -5.701 -4.687 1.00 0.00 H new ATOM 0 HA SER A 5 -5.896 -7.891 -6.099 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.392 -5.082 -6.503 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.799 -5.970 -7.893 1.00 0.00 H new ATOM 0 HG SER A 5 -7.042 -5.408 -8.101 1.00 0.00 H new ATOM 76 N ASP A 6 -2.690 -7.541 -6.097 1.00 0.00 N ATOM 77 CA ASP A 6 -1.428 -8.126 -6.520 1.00 0.00 C ATOM 78 C ASP A 6 -1.395 -9.602 -6.119 1.00 0.00 C ATOM 79 O ASP A 6 -0.879 -10.438 -6.858 1.00 0.00 O ATOM 80 CB ASP A 6 -0.245 -7.427 -5.848 1.00 0.00 C ATOM 81 CG ASP A 6 1.132 -7.976 -6.228 1.00 0.00 C ATOM 82 OD1 ASP A 6 1.796 -8.647 -5.424 1.00 0.00 O ATOM 83 OD2 ASP A 6 1.523 -7.686 -7.422 1.00 0.00 O ATOM 0 H ASP A 6 -2.615 -6.872 -5.331 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.348 -8.011 -7.601 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.279 -6.367 -6.099 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.364 -7.503 -4.767 1.00 0.00 H new ATOM 89 N GLN A 7 -1.953 -9.877 -4.949 1.00 0.00 N ATOM 90 CA GLN A 7 -1.993 -11.237 -4.440 1.00 0.00 C ATOM 91 C GLN A 7 -3.028 -12.061 -5.209 1.00 0.00 C ATOM 92 O GLN A 7 -2.988 -13.290 -5.188 1.00 0.00 O ATOM 93 CB GLN A 7 -2.286 -11.253 -2.938 1.00 0.00 C ATOM 94 CG GLN A 7 -0.989 -11.233 -2.127 1.00 0.00 C ATOM 95 CD GLN A 7 -0.987 -10.077 -1.124 1.00 0.00 C ATOM 96 OE1 GLN A 7 -0.788 -8.923 -1.468 1.00 0.00 O ATOM 97 NE2 GLN A 7 -1.219 -10.450 0.131 1.00 0.00 N ATOM 0 H GLN A 7 -2.381 -9.181 -4.339 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.012 -11.689 -4.590 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.898 -10.390 -2.674 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.863 -12.142 -2.686 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.872 -12.179 -1.598 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.137 -11.137 -2.800 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.378 -11.434 0.350 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.238 -9.753 0.875 1.00 0.00 H new ATOM 106 N PHE A 8 -3.931 -11.350 -5.869 1.00 0.00 N ATOM 107 CA PHE A 8 -4.974 -12.000 -6.644 1.00 0.00 C ATOM 108 C PHE A 8 -4.451 -12.427 -8.017 1.00 0.00 C ATOM 109 O PHE A 8 -4.769 -13.515 -8.496 1.00 0.00 O ATOM 110 CB PHE A 8 -6.094 -10.976 -6.834 1.00 0.00 C ATOM 111 CG PHE A 8 -7.269 -11.152 -5.870 1.00 0.00 C ATOM 112 CD1 PHE A 8 -8.089 -12.231 -5.987 1.00 0.00 C ATOM 113 CD2 PHE A 8 -7.493 -10.231 -4.895 1.00 0.00 C ATOM 114 CE1 PHE A 8 -9.179 -12.395 -5.092 1.00 0.00 C ATOM 115 CE2 PHE A 8 -8.583 -10.394 -4.000 1.00 0.00 C ATOM 116 CZ PHE A 8 -9.403 -11.473 -4.117 1.00 0.00 C ATOM 0 H PHE A 8 -3.962 -10.331 -5.883 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.323 -12.892 -6.124 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.682 -9.975 -6.709 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.464 -11.043 -7.857 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.911 -12.963 -6.761 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.841 -9.375 -4.801 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -9.830 -13.252 -5.185 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -8.761 -9.662 -3.227 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.232 -11.598 -3.436 1.00 0.00 H new ATOM 126 N VAL A 9 -3.658 -11.548 -8.612 1.00 0.00 N ATOM 127 CA VAL A 9 -3.088 -11.820 -9.921 1.00 0.00 C ATOM 128 C VAL A 9 -1.873 -12.736 -9.763 1.00 0.00 C ATOM 129 O VAL A 9 -1.512 -13.460 -10.690 1.00 0.00 O ATOM 130 CB VAL A 9 -2.759 -10.506 -10.631 1.00 0.00 C ATOM 131 CG1 VAL A 9 -4.035 -9.749 -11.003 1.00 0.00 C ATOM 132 CG2 VAL A 9 -1.835 -9.637 -9.776 1.00 0.00 C ATOM 0 H VAL A 9 -3.397 -10.647 -8.212 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.808 -12.342 -10.551 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.232 -10.747 -11.554 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.772 -8.819 -11.506 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.641 -10.363 -11.669 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.602 -9.525 -10.099 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.617 -8.709 -10.304 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.324 -9.409 -8.829 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.905 -10.173 -9.585 1.00 0.00 H new ATOM 142 N GLY A 10 -1.274 -12.674 -8.583 1.00 0.00 N ATOM 143 CA GLY A 10 -0.106 -13.488 -8.292 1.00 0.00 C ATOM 144 C GLY A 10 -0.378 -14.963 -8.591 1.00 0.00 C ATOM 145 O GLY A 10 0.407 -15.616 -9.276 1.00 0.00 O ATOM 0 H GLY A 10 -1.576 -12.072 -7.817 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.740 -13.143 -8.887 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.172 -13.371 -7.245 1.00 0.00 H new ATOM 149 N LEU A 11 -1.494 -15.446 -8.063 1.00 0.00 N ATOM 150 CA LEU A 11 -1.879 -16.832 -8.265 1.00 0.00 C ATOM 151 C LEU A 11 -2.523 -16.982 -9.644 1.00 0.00 C ATOM 152 O LEU A 11 -2.189 -17.899 -10.393 1.00 0.00 O ATOM 153 CB LEU A 11 -2.767 -17.314 -7.116 1.00 0.00 C ATOM 154 CG LEU A 11 -4.108 -16.596 -6.958 1.00 0.00 C ATOM 155 CD1 LEU A 11 -5.106 -17.058 -8.022 1.00 0.00 C ATOM 156 CD2 LEU A 11 -4.660 -16.770 -5.541 1.00 0.00 C ATOM 0 H LEU A 11 -2.144 -14.901 -7.496 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.001 -17.477 -8.251 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.961 -18.378 -7.255 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.210 -17.210 -6.185 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.944 -15.529 -7.111 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.051 -16.532 -7.887 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.708 -16.840 -9.013 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.271 -18.131 -7.925 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.614 -16.250 -5.456 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.805 -17.830 -5.335 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.954 -16.354 -4.822 1.00 0.00 H new ATOM 168 N MET A 12 -3.435 -16.068 -9.939 1.00 0.00 N ATOM 169 CA MET A 12 -4.129 -16.087 -11.215 1.00 0.00 C ATOM 170 C MET A 12 -3.165 -15.805 -12.368 1.00 0.00 C ATOM 171 O MET A 12 -2.758 -14.662 -12.577 1.00 0.00 O ATOM 172 CB MET A 12 -5.240 -15.034 -11.208 1.00 0.00 C ATOM 173 CG MET A 12 -6.481 -15.542 -11.946 1.00 0.00 C ATOM 174 SD MET A 12 -7.631 -16.258 -10.784 1.00 0.00 S ATOM 175 CE MET A 12 -7.984 -14.828 -9.776 1.00 0.00 C ATOM 0 H MET A 12 -3.710 -15.309 -9.316 1.00 0.00 H new ATOM 0 HA MET A 12 -4.557 -17.079 -11.359 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.501 -14.782 -10.180 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.882 -14.119 -11.679 1.00 0.00 H new ATOM 0 HG2 MET A 12 -6.957 -14.721 -12.482 1.00 0.00 H new ATOM 0 HG3 MET A 12 -6.193 -16.285 -12.690 1.00 0.00 H new ATOM 0 HE1 MET A 12 -9.038 -14.830 -9.498 1.00 0.00 H new ATOM 0 HE2 MET A 12 -7.371 -14.858 -8.875 1.00 0.00 H new ATOM 0 HE3 MET A 12 -7.758 -13.922 -10.338 1.00 0.00 H new TER 185 MET A 12