USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 1.700 -0.308 -3.607 1.00 0.00 N ATOM 19 CA LYS A 2 0.926 -0.587 -4.804 1.00 0.00 C ATOM 20 C LYS A 2 0.573 -2.075 -4.843 1.00 0.00 C ATOM 21 O LYS A 2 -0.392 -2.471 -5.494 1.00 0.00 O ATOM 22 CB LYS A 2 1.670 -0.099 -6.049 1.00 0.00 C ATOM 23 CG LYS A 2 0.693 0.224 -7.181 1.00 0.00 C ATOM 24 CD LYS A 2 1.138 1.467 -7.952 1.00 0.00 C ATOM 25 CE LYS A 2 1.008 1.252 -9.461 1.00 0.00 C ATOM 26 NZ LYS A 2 1.848 2.224 -10.198 1.00 0.00 N ATOM 0 HA LYS A 2 -0.014 -0.036 -4.786 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.254 0.788 -5.804 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.374 -0.863 -6.379 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.626 -0.625 -7.861 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.304 0.384 -6.771 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.534 2.322 -7.650 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.172 1.703 -7.702 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.308 0.236 -9.717 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.034 1.362 -9.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.748 2.064 -11.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.543 3.191 -9.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.844 2.100 -9.924 1.00 0.00 H new ATOM 39 N THR A 3 1.375 -2.860 -4.138 1.00 0.00 N ATOM 40 CA THR A 3 1.160 -4.296 -4.083 1.00 0.00 C ATOM 41 C THR A 3 -0.098 -4.616 -3.274 1.00 0.00 C ATOM 42 O THR A 3 -0.759 -5.624 -3.520 1.00 0.00 O ATOM 43 CB THR A 3 2.426 -4.943 -3.519 1.00 0.00 C ATOM 44 OG1 THR A 3 3.440 -4.602 -4.461 1.00 0.00 O ATOM 45 CG2 THR A 3 2.373 -6.471 -3.566 1.00 0.00 C ATOM 0 H THR A 3 2.175 -2.528 -3.600 1.00 0.00 H new ATOM 0 HA THR A 3 0.983 -4.707 -5.077 1.00 0.00 H new ATOM 0 HB THR A 3 2.573 -4.616 -2.490 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.296 -4.981 -4.171 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.296 -6.880 -3.154 1.00 0.00 H new ATOM 0 HG22 THR A 3 1.526 -6.824 -2.978 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.260 -6.800 -4.599 1.00 0.00 H new ATOM 53 N ASP A 4 -0.392 -3.739 -2.325 1.00 0.00 N ATOM 54 CA ASP A 4 -1.559 -3.915 -1.478 1.00 0.00 C ATOM 55 C ASP A 4 -2.812 -3.497 -2.251 1.00 0.00 C ATOM 56 O ASP A 4 -3.910 -3.973 -1.964 1.00 0.00 O ATOM 57 CB ASP A 4 -1.466 -3.045 -0.223 1.00 0.00 C ATOM 58 CG ASP A 4 -1.120 -3.800 1.062 1.00 0.00 C ATOM 59 OD1 ASP A 4 0.058 -4.052 1.357 1.00 0.00 O ATOM 60 OD2 ASP A 4 -2.133 -4.137 1.785 1.00 0.00 O ATOM 0 H ASP A 4 0.158 -2.904 -2.124 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.608 -4.964 -1.186 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.713 -2.275 -0.388 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.419 -2.534 -0.081 1.00 0.00 H new ATOM 66 N SER A 5 -2.607 -2.613 -3.215 1.00 0.00 N ATOM 67 CA SER A 5 -3.706 -2.126 -4.031 1.00 0.00 C ATOM 68 C SER A 5 -4.137 -3.205 -5.026 1.00 0.00 C ATOM 69 O SER A 5 -5.262 -3.181 -5.524 1.00 0.00 O ATOM 70 CB SER A 5 -3.317 -0.845 -4.772 1.00 0.00 C ATOM 71 OG SER A 5 -4.396 0.083 -4.838 1.00 0.00 O ATOM 0 H SER A 5 -1.695 -2.221 -3.450 1.00 0.00 H new ATOM 0 HA SER A 5 -4.543 -1.892 -3.373 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.469 -0.379 -4.270 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.992 -1.095 -5.782 1.00 0.00 H new ATOM 0 HG SER A 5 -4.107 0.888 -5.317 1.00 0.00 H new ATOM 77 N PHE A 6 -3.221 -4.125 -5.286 1.00 0.00 N ATOM 78 CA PHE A 6 -3.492 -5.211 -6.213 1.00 0.00 C ATOM 79 C PHE A 6 -4.493 -6.203 -5.618 1.00 0.00 C ATOM 80 O PHE A 6 -5.138 -6.953 -6.348 1.00 0.00 O ATOM 81 CB PHE A 6 -2.165 -5.930 -6.460 1.00 0.00 C ATOM 82 CG PHE A 6 -1.448 -5.493 -7.739 1.00 0.00 C ATOM 83 CD1 PHE A 6 -1.176 -4.177 -7.950 1.00 0.00 C ATOM 84 CD2 PHE A 6 -1.083 -6.419 -8.665 1.00 0.00 C ATOM 85 CE1 PHE A 6 -0.510 -3.771 -9.136 1.00 0.00 C ATOM 86 CE2 PHE A 6 -0.417 -6.013 -9.852 1.00 0.00 C ATOM 87 CZ PHE A 6 -0.145 -4.697 -10.063 1.00 0.00 C ATOM 0 H PHE A 6 -2.289 -4.141 -4.871 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.918 -4.815 -7.135 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.506 -5.757 -5.609 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.349 -7.003 -6.508 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.467 -3.441 -7.215 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.300 -7.464 -8.498 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.293 -2.726 -9.302 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.127 -6.749 -10.587 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.360 -4.388 -10.966 1.00 0.00 H new ATOM 97 N VAL A 7 -4.592 -6.174 -4.297 1.00 0.00 N ATOM 98 CA VAL A 7 -5.504 -7.061 -3.595 1.00 0.00 C ATOM 99 C VAL A 7 -6.920 -6.864 -4.139 1.00 0.00 C ATOM 100 O VAL A 7 -7.766 -7.748 -4.013 1.00 0.00 O ATOM 101 CB VAL A 7 -5.405 -6.826 -2.086 1.00 0.00 C ATOM 102 CG1 VAL A 7 -6.380 -5.736 -1.636 1.00 0.00 C ATOM 103 CG2 VAL A 7 -5.639 -8.125 -1.313 1.00 0.00 C ATOM 0 H VAL A 7 -4.056 -5.550 -3.694 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.232 -8.102 -3.767 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.394 -6.483 -1.865 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.290 -5.589 -0.560 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.147 -4.804 -2.151 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.399 -6.038 -1.876 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.563 -7.930 -0.243 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.632 -8.511 -1.542 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.888 -8.861 -1.602 1.00 0.00 H new ATOM 113 N GLY A 8 -7.135 -5.698 -4.732 1.00 0.00 N ATOM 114 CA GLY A 8 -8.435 -5.374 -5.296 1.00 0.00 C ATOM 115 C GLY A 8 -8.853 -6.411 -6.340 1.00 0.00 C ATOM 116 O GLY A 8 -10.024 -6.485 -6.711 1.00 0.00 O ATOM 0 H GLY A 8 -6.431 -4.967 -4.834 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -9.180 -5.332 -4.501 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.401 -4.385 -5.754 1.00 0.00 H new ATOM 120 N LEU A 9 -7.874 -7.184 -6.785 1.00 0.00 N ATOM 121 CA LEU A 9 -8.127 -8.213 -7.779 1.00 0.00 C ATOM 122 C LEU A 9 -9.010 -9.303 -7.167 1.00 0.00 C ATOM 123 O LEU A 9 -9.689 -10.033 -7.887 1.00 0.00 O ATOM 124 CB LEU A 9 -6.809 -8.740 -8.352 1.00 0.00 C ATOM 125 CG LEU A 9 -6.915 -9.971 -9.255 1.00 0.00 C ATOM 126 CD1 LEU A 9 -6.892 -9.571 -10.732 1.00 0.00 C ATOM 127 CD2 LEU A 9 -5.824 -10.991 -8.920 1.00 0.00 C ATOM 0 H LEU A 9 -6.904 -7.119 -6.476 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.674 -7.798 -8.626 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.336 -7.938 -8.918 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.145 -8.979 -7.522 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.875 -10.452 -9.067 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.969 -10.464 -11.352 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.732 -8.910 -10.943 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.959 -9.054 -10.954 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.921 -11.856 -9.576 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.844 -10.536 -9.063 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.929 -11.308 -7.882 1.00 0.00 H new ATOM 139 N MET A 10 -8.972 -9.377 -5.845 1.00 0.00 N ATOM 140 CA MET A 10 -9.760 -10.364 -5.128 1.00 0.00 C ATOM 141 C MET A 10 -11.235 -9.960 -5.081 1.00 0.00 C ATOM 142 O MET A 10 -12.079 -10.730 -4.627 1.00 0.00 O ATOM 143 CB MET A 10 -9.224 -10.508 -3.702 1.00 0.00 C ATOM 144 CG MET A 10 -8.854 -11.961 -3.399 1.00 0.00 C ATOM 145 SD MET A 10 -10.280 -12.839 -2.780 1.00 0.00 S ATOM 146 CE MET A 10 -9.912 -12.837 -1.034 1.00 0.00 C ATOM 0 H MET A 10 -8.407 -8.769 -5.252 1.00 0.00 H new ATOM 0 HA MET A 10 -9.680 -11.316 -5.653 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.349 -9.872 -3.573 1.00 0.00 H new ATOM 0 HB3 MET A 10 -9.975 -10.165 -2.991 1.00 0.00 H new ATOM 0 HG2 MET A 10 -8.482 -12.446 -4.302 1.00 0.00 H new ATOM 0 HG3 MET A 10 -8.049 -11.994 -2.665 1.00 0.00 H new ATOM 0 HE1 MET A 10 -10.708 -13.350 -0.494 1.00 0.00 H new ATOM 0 HE2 MET A 10 -8.966 -13.351 -0.861 1.00 0.00 H new ATOM 0 HE3 MET A 10 -9.837 -11.809 -0.679 1.00 0.00 H new