USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 35 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 TYR N :NH3+ -115:sc= 0.0809 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -120:sc= -3.43! (180deg=-7.88!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.501 4.272 2.407 1.00 0.00 N ATOM 2 CA TYR A 1 0.734 3.713 1.263 1.00 0.00 C ATOM 3 C TYR A 1 1.589 3.647 0.003 1.00 0.00 C ATOM 4 O TYR A 1 2.733 4.103 -0.010 1.00 0.00 O ATOM 5 CB TYR A 1 -0.491 4.597 1.019 1.00 0.00 C ATOM 6 CG TYR A 1 -1.582 3.918 0.226 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.394 2.950 0.805 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.797 4.241 -1.108 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.388 2.324 0.077 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.788 3.621 -1.843 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.581 2.664 -1.246 1.00 0.00 C ATOM 12 OH TYR A 1 -4.570 2.043 -1.974 1.00 0.00 O ATOM 0 H1 TYR A 1 1.612 3.543 3.140 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.439 4.579 2.079 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.989 5.086 2.803 1.00 0.00 H new ATOM 0 HA TYR A 1 0.425 2.696 1.505 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.896 4.914 1.980 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.178 5.498 0.492 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.246 2.683 1.841 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.178 4.990 -1.579 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.010 1.573 0.541 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.941 3.884 -2.879 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.575 2.397 -2.888 1.00 0.00 H new ATOM 24 N GLY A 2 1.024 3.079 -1.055 1.00 0.00 N ATOM 25 CA GLY A 2 1.736 2.964 -2.310 1.00 0.00 C ATOM 26 C GLY A 2 1.272 1.782 -3.139 1.00 0.00 C ATOM 27 O GLY A 2 1.432 1.772 -4.359 1.00 0.00 O ATOM 0 H GLY A 2 0.079 2.694 -1.064 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.602 3.881 -2.884 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.803 2.866 -2.110 1.00 0.00 H new ATOM 31 N GLY A 3 0.690 0.785 -2.477 1.00 0.00 N ATOM 32 CA GLY A 3 0.206 -0.387 -3.183 1.00 0.00 C ATOM 33 C GLY A 3 0.877 -1.670 -2.729 1.00 0.00 C ATOM 34 O GLY A 3 0.949 -2.638 -3.485 1.00 0.00 O ATOM 0 H GLY A 3 0.546 0.769 -1.467 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.870 -0.474 -3.036 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.372 -0.255 -4.252 1.00 0.00 H new ATOM 38 N PHE A 4 1.369 -1.681 -1.493 1.00 0.00 N ATOM 39 CA PHE A 4 2.034 -2.863 -0.952 1.00 0.00 C ATOM 40 C PHE A 4 1.022 -3.961 -0.644 1.00 0.00 C ATOM 41 O PHE A 4 1.321 -5.149 -0.772 1.00 0.00 O ATOM 42 CB PHE A 4 2.830 -2.524 0.313 1.00 0.00 C ATOM 43 CG PHE A 4 2.240 -1.421 1.149 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.290 -1.699 2.116 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.646 -0.107 0.970 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.750 -0.688 2.888 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.110 0.908 1.739 1.00 0.00 C ATOM 48 CZ PHE A 4 1.161 0.617 2.699 1.00 0.00 C ATOM 0 H PHE A 4 1.320 -0.890 -0.851 1.00 0.00 H new ATOM 0 HA PHE A 4 2.728 -3.222 -1.712 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.912 -3.422 0.926 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.842 -2.241 0.024 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.967 -2.718 2.269 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.389 0.125 0.221 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.008 -0.918 3.638 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.433 1.928 1.589 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.741 1.409 3.301 1.00 0.00 H new ATOM 58 N MET A 5 -0.176 -3.555 -0.241 1.00 0.00 N ATOM 59 CA MET A 5 -1.236 -4.504 0.083 1.00 0.00 C ATOM 60 C MET A 5 -1.707 -5.238 -1.168 1.00 0.00 C ATOM 61 O MET A 5 -2.850 -5.741 -1.163 1.00 0.00 O ATOM 62 CB MET A 5 -2.421 -3.784 0.733 1.00 0.00 C ATOM 63 CG MET A 5 -2.016 -2.756 1.778 1.00 0.00 C ATOM 64 SD MET A 5 -2.718 -1.125 1.463 1.00 0.00 S ATOM 65 CE MET A 5 -1.497 -0.439 0.347 1.00 0.00 C ATOM 66 OXT MET A 5 -0.929 -5.303 -2.143 1.00 0.00 O ATOM 0 H MET A 5 -0.438 -2.576 -0.131 1.00 0.00 H new ATOM 0 HA MET A 5 -0.831 -5.231 0.786 1.00 0.00 H new ATOM 0 HB2 MET A 5 -3.004 -3.289 -0.044 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.073 -4.524 1.198 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.335 -3.100 2.762 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.929 -2.680 1.804 1.00 0.00 H new ATOM 0 HE1 MET A 5 -1.070 0.463 0.785 1.00 0.00 H new ATOM 0 HE2 MET A 5 -0.706 -1.170 0.179 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.971 -0.192 -0.603 1.00 0.00 H new TER 76 MET A 5