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+ -141:sc= 0.0834 (180deg=0) 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= -0.0256 X(o=-0.026,f=0) USER MOD Single : A 12 MET CE :methyl -159:sc= -0.726 (180deg=-0.837) 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 1.865 -1.337 -1.960 1.00 0.00 C ATOM 4 O ASP A 1 0.992 -2.116 -1.584 1.00 0.00 O ATOM 5 CB ASP A 1 3.572 0.170 -0.988 1.00 0.00 C ATOM 6 CG ASP A 1 4.300 1.075 -1.983 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.672 1.842 -2.728 1.00 0.00 O ATOM 8 OD2 ASP A 1 5.586 0.969 -1.976 1.00 0.00 O ATOM 0 H1 ASP A 1 0.904 0.939 0.152 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.571 -0.714 -0.048 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.964 -0.224 0.789 1.00 0.00 H new ATOM 0 HA ASP A 1 1.715 0.831 -1.853 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.710 0.573 0.015 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.042 -0.813 -1.003 1.00 0.00 H new ATOM 14 N VAL A 2 2.683 -1.560 -2.978 1.00 0.00 N ATOM 15 CA VAL A 2 2.600 -2.789 -3.750 1.00 0.00 C ATOM 16 C VAL A 2 2.845 -3.983 -2.825 1.00 0.00 C ATOM 17 O VAL A 2 3.500 -3.850 -1.793 1.00 0.00 O ATOM 18 CB VAL A 2 3.574 -2.735 -4.928 1.00 0.00 C ATOM 19 CG1 VAL A 2 3.248 -1.562 -5.855 1.00 0.00 C ATOM 20 CG2 VAL A 2 5.022 -2.661 -4.439 1.00 0.00 C ATOM 0 H VAL A 2 3.407 -0.911 -3.286 1.00 0.00 H new ATOM 0 HA VAL A 2 1.604 -2.906 -4.176 1.00 0.00 H new ATOM 0 HB VAL A 2 3.460 -3.656 -5.500 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.955 -1.546 -6.684 1.00 0.00 H new ATOM 0 HG12 VAL A 2 2.236 -1.676 -6.243 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.320 -0.628 -5.299 1.00 0.00 H new ATOM 0 HG21 VAL A 2 5.694 -2.624 -5.296 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.156 -1.765 -3.833 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.249 -3.542 -3.838 1.00 0.00 H new ATOM 30 N PRO A 3 2.293 -5.155 -3.241 1.00 0.00 N ATOM 31 CA PRO A 3 2.446 -6.372 -2.463 1.00 0.00 C ATOM 32 C PRO A 3 3.857 -6.944 -2.612 1.00 0.00 C ATOM 33 O PRO A 3 4.498 -6.763 -3.646 1.00 0.00 O ATOM 34 CB PRO A 3 1.367 -7.309 -2.981 1.00 0.00 C ATOM 35 CG PRO A 3 0.955 -6.760 -4.338 1.00 0.00 C ATOM 36 CD PRO A 3 1.511 -5.350 -4.458 1.00 0.00 C ATOM 0 HA PRO A 3 2.328 -6.204 -1.392 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.744 -8.328 -3.070 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.518 -7.342 -2.299 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.340 -7.392 -5.138 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.131 -6.752 -4.433 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.131 -5.243 -5.348 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.711 -4.614 -4.537 1.00 0.00 H new ATOM 44 N LYS A 4 4.299 -7.625 -1.565 1.00 0.00 N ATOM 45 CA LYS A 4 5.623 -8.225 -1.566 1.00 0.00 C ATOM 46 C LYS A 4 5.689 -9.300 -2.653 1.00 0.00 C ATOM 47 O LYS A 4 6.770 -9.630 -3.139 1.00 0.00 O ATOM 48 CB LYS A 4 5.979 -8.739 -0.170 1.00 0.00 C ATOM 49 CG LYS A 4 5.941 -7.606 0.858 1.00 0.00 C ATOM 50 CD LYS A 4 7.086 -6.618 0.629 1.00 0.00 C ATOM 51 CE LYS A 4 7.151 -5.583 1.754 1.00 0.00 C ATOM 52 NZ LYS A 4 8.326 -5.830 2.619 1.00 0.00 N ATOM 0 H LYS A 4 3.764 -7.775 -0.710 1.00 0.00 H new ATOM 0 HA LYS A 4 6.380 -7.479 -1.808 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.280 -9.523 0.122 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.972 -9.187 -0.186 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.987 -7.083 0.793 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.010 -8.021 1.864 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.031 -7.158 0.572 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.949 -6.113 -0.327 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.208 -4.580 1.331 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.239 -5.626 2.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.355 -5.119 3.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.255 -6.779 3.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.195 -5.766 2.051 1.00 0.00 H new ATOM 65 N SER A 5 4.520 -9.816 -3.002 1.00 0.00 N ATOM 66 CA SER A 5 4.432 -10.846 -4.023 1.00 0.00 C ATOM 67 C SER A 5 4.717 -10.244 -5.400 1.00 0.00 C ATOM 68 O SER A 5 5.001 -10.970 -6.352 1.00 0.00 O ATOM 69 CB SER A 5 3.057 -11.518 -4.011 1.00 0.00 C ATOM 70 OG SER A 5 3.060 -12.727 -3.257 1.00 0.00 O ATOM 0 H SER A 5 3.626 -9.540 -2.596 1.00 0.00 H new ATOM 0 HA SER A 5 5.180 -11.608 -3.805 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.322 -10.831 -3.592 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.748 -11.730 -5.035 1.00 0.00 H new ATOM 0 HG SER A 5 2.164 -13.124 -3.272 1.00 0.00 H new ATOM 76 N ASP A 6 4.630 -8.924 -5.463 1.00 0.00 N ATOM 77 CA ASP A 6 4.874 -8.216 -6.708 1.00 0.00 C ATOM 78 C ASP A 6 6.383 -8.093 -6.933 1.00 0.00 C ATOM 79 O ASP A 6 6.852 -8.160 -8.068 1.00 0.00 O ATOM 80 CB ASP A 6 4.287 -6.804 -6.664 1.00 0.00 C ATOM 81 CG ASP A 6 4.493 -5.977 -7.934 1.00 0.00 C ATOM 82 OD1 ASP A 6 3.528 -5.598 -8.613 1.00 0.00 O ATOM 83 OD2 ASP A 6 5.724 -5.721 -8.224 1.00 0.00 O ATOM 0 H ASP A 6 4.394 -8.326 -4.672 1.00 0.00 H new ATOM 0 HA ASP A 6 4.401 -8.778 -7.513 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.218 -6.878 -6.466 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.730 -6.269 -5.824 1.00 0.00 H new ATOM 89 N GLN A 7 7.100 -7.917 -5.833 1.00 0.00 N ATOM 90 CA GLN A 7 8.546 -7.785 -5.896 1.00 0.00 C ATOM 91 C GLN A 7 9.192 -9.145 -6.168 1.00 0.00 C ATOM 92 O GLN A 7 10.325 -9.215 -6.640 1.00 0.00 O ATOM 93 CB GLN A 7 9.096 -7.165 -4.610 1.00 0.00 C ATOM 94 CG GLN A 7 9.727 -5.799 -4.886 1.00 0.00 C ATOM 95 CD GLN A 7 10.556 -5.326 -3.691 1.00 0.00 C ATOM 96 OE1 GLN A 7 10.058 -5.134 -2.594 1.00 0.00 O ATOM 97 NE2 GLN A 7 11.846 -5.149 -3.963 1.00 0.00 N ATOM 0 H GLN A 7 6.707 -7.863 -4.893 1.00 0.00 H new ATOM 0 HA GLN A 7 8.795 -7.115 -6.719 1.00 0.00 H new ATOM 0 HB2 GLN A 7 8.293 -7.058 -3.881 1.00 0.00 H new ATOM 0 HB3 GLN A 7 9.839 -7.830 -4.170 1.00 0.00 H new ATOM 0 HG2 GLN A 7 10.360 -5.859 -5.771 1.00 0.00 H new ATOM 0 HG3 GLN A 7 8.946 -5.071 -5.102 1.00 0.00 H new ATOM 0 HE21 GLN A 7 12.198 -5.328 -4.903 1.00 0.00 H new ATOM 0 HE22 GLN A 7 12.483 -4.834 -3.231 1.00 0.00 H new ATOM 106 N PHE A 8 8.442 -10.193 -5.859 1.00 0.00 N ATOM 107 CA PHE A 8 8.927 -11.547 -6.064 1.00 0.00 C ATOM 108 C PHE A 8 8.753 -11.977 -7.522 1.00 0.00 C ATOM 109 O PHE A 8 9.635 -12.616 -8.095 1.00 0.00 O ATOM 110 CB PHE A 8 8.088 -12.463 -5.171 1.00 0.00 C ATOM 111 CG PHE A 8 8.774 -12.853 -3.860 1.00 0.00 C ATOM 112 CD1 PHE A 8 9.882 -13.641 -3.881 1.00 0.00 C ATOM 113 CD2 PHE A 8 8.276 -12.410 -2.674 1.00 0.00 C ATOM 114 CE1 PHE A 8 10.519 -14.003 -2.664 1.00 0.00 C ATOM 115 CE2 PHE A 8 8.913 -12.772 -1.458 1.00 0.00 C ATOM 116 CZ PHE A 8 10.021 -13.560 -1.478 1.00 0.00 C ATOM 0 H PHE A 8 7.502 -10.131 -5.468 1.00 0.00 H new ATOM 0 HA PHE A 8 9.988 -11.603 -5.821 1.00 0.00 H new ATOM 0 HB2 PHE A 8 7.145 -11.966 -4.942 1.00 0.00 H new ATOM 0 HB3 PHE A 8 7.844 -13.369 -5.725 1.00 0.00 H new ATOM 0 HD1 PHE A 8 10.278 -13.992 -4.823 1.00 0.00 H new ATOM 0 HD2 PHE A 8 7.397 -11.783 -2.658 1.00 0.00 H new ATOM 0 HE1 PHE A 8 11.398 -14.630 -2.680 1.00 0.00 H new ATOM 0 HE2 PHE A 8 8.517 -12.421 -0.516 1.00 0.00 H new ATOM 0 HZ PHE A 8 10.506 -13.834 -0.553 1.00 0.00 H new ATOM 126 N VAL A 9 7.609 -11.611 -8.081 1.00 0.00 N ATOM 127 CA VAL A 9 7.308 -11.950 -9.462 1.00 0.00 C ATOM 128 C VAL A 9 8.021 -10.967 -10.392 1.00 0.00 C ATOM 129 O VAL A 9 8.304 -11.291 -11.544 1.00 0.00 O ATOM 130 CB VAL A 9 5.793 -11.983 -9.674 1.00 0.00 C ATOM 131 CG1 VAL A 9 5.159 -13.155 -8.922 1.00 0.00 C ATOM 132 CG2 VAL A 9 5.153 -10.656 -9.261 1.00 0.00 C ATOM 0 H VAL A 9 6.879 -11.083 -7.603 1.00 0.00 H new ATOM 0 HA VAL A 9 7.678 -12.947 -9.700 1.00 0.00 H new ATOM 0 HB VAL A 9 5.607 -12.128 -10.738 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.082 -13.155 -9.090 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.583 -14.092 -9.284 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.360 -13.054 -7.855 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.076 -10.706 -9.422 1.00 0.00 H new ATOM 0 HG22 VAL A 9 5.354 -10.468 -8.206 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.572 -9.848 -9.860 1.00 0.00 H new ATOM 142 N GLY A 10 8.290 -9.785 -9.856 1.00 0.00 N ATOM 143 CA GLY A 10 8.965 -8.752 -10.624 1.00 0.00 C ATOM 144 C GLY A 10 10.232 -9.299 -11.285 1.00 0.00 C ATOM 145 O GLY A 10 10.412 -9.166 -12.494 1.00 0.00 O ATOM 0 H GLY A 10 8.053 -9.520 -8.900 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.291 -8.363 -11.387 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.222 -7.918 -9.971 1.00 0.00 H new ATOM 149 N LEU A 11 11.076 -9.903 -10.462 1.00 0.00 N ATOM 150 CA LEU A 11 12.321 -10.470 -10.951 1.00 0.00 C ATOM 151 C LEU A 11 12.041 -11.833 -11.588 1.00 0.00 C ATOM 152 O LEU A 11 12.520 -12.120 -12.684 1.00 0.00 O ATOM 153 CB LEU A 11 13.364 -10.518 -9.833 1.00 0.00 C ATOM 154 CG LEU A 11 13.021 -11.403 -8.633 1.00 0.00 C ATOM 155 CD1 LEU A 11 13.209 -12.883 -8.972 1.00 0.00 C ATOM 156 CD2 LEU A 11 13.827 -10.991 -7.399 1.00 0.00 C ATOM 0 H LEU A 11 10.922 -10.012 -9.460 1.00 0.00 H new ATOM 0 HA LEU A 11 12.748 -9.836 -11.728 1.00 0.00 H new ATOM 0 HB2 LEU A 11 14.306 -10.864 -10.257 1.00 0.00 H new ATOM 0 HB3 LEU A 11 13.530 -9.502 -9.474 1.00 0.00 H new ATOM 0 HG LEU A 11 11.968 -11.259 -8.392 1.00 0.00 H new ATOM 0 HD11 LEU A 11 12.959 -13.490 -8.102 1.00 0.00 H new ATOM 0 HD12 LEU A 11 12.556 -13.152 -9.802 1.00 0.00 H new ATOM 0 HD13 LEU A 11 14.247 -13.063 -9.253 1.00 0.00 H new ATOM 0 HD21 LEU A 11 13.564 -11.636 -6.561 1.00 0.00 H new ATOM 0 HD22 LEU A 11 14.892 -11.088 -7.611 1.00 0.00 H new ATOM 0 HD23 LEU A 11 13.600 -9.956 -7.145 1.00 0.00 H new ATOM 168 N MET A 12 11.265 -12.635 -10.875 1.00 0.00 N ATOM 169 CA MET A 12 10.915 -13.961 -11.357 1.00 0.00 C ATOM 170 C MET A 12 10.158 -13.879 -12.684 1.00 0.00 C ATOM 171 O MET A 12 9.805 -14.904 -13.265 1.00 0.00 O ATOM 172 CB MET A 12 10.046 -14.670 -10.316 1.00 0.00 C ATOM 173 CG MET A 12 10.059 -16.184 -10.530 1.00 0.00 C ATOM 174 SD MET A 12 11.003 -16.975 -9.238 1.00 0.00 S ATOM 175 CE MET A 12 12.649 -16.463 -9.697 1.00 0.00 C ATOM 0 H MET A 12 10.868 -12.393 -9.967 1.00 0.00 H new ATOM 0 HA MET A 12 11.835 -14.523 -11.519 1.00 0.00 H new ATOM 0 HB2 MET A 12 10.409 -14.438 -9.315 1.00 0.00 H new ATOM 0 HB3 MET A 12 9.023 -14.299 -10.378 1.00 0.00 H new ATOM 0 HG2 MET A 12 9.039 -16.568 -10.533 1.00 0.00 H new ATOM 0 HG3 MET A 12 10.491 -16.418 -11.503 1.00 0.00 H new ATOM 0 HE1 MET A 12 13.378 -17.140 -9.251 1.00 0.00 H new ATOM 0 HE2 MET A 12 12.748 -16.486 -10.782 1.00 0.00 H new ATOM 0 HE3 MET A 12 12.828 -15.449 -9.338 1.00 0.00 H new TER 185 MET A 12