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+ -112:sc= 0.0975 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 135:sc= -0.228 (180deg=-2.35!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.560 4.362 2.307 1.00 0.00 N ATOM 2 CA TYR A 1 0.791 3.786 1.173 1.00 0.00 C ATOM 3 C TYR A 1 1.637 3.729 -0.095 1.00 0.00 C ATOM 4 O TYR A 1 2.771 4.210 -0.121 1.00 0.00 O ATOM 5 CB TYR A 1 -0.448 4.650 0.936 1.00 0.00 C ATOM 6 CG TYR A 1 -1.537 3.949 0.156 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.335 2.981 0.751 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.760 4.253 -1.180 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.325 2.335 0.036 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.749 3.615 -1.902 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.529 2.656 -1.290 1.00 0.00 C ATOM 12 OH TYR A 1 -4.515 2.016 -2.006 1.00 0.00 O ATOM 0 H1 TYR A 1 1.734 3.624 3.019 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.469 4.729 1.959 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.016 5.137 2.737 1.00 0.00 H new ATOM 0 HA TYR A 1 0.499 2.766 1.422 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.849 4.966 1.899 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.154 5.553 0.401 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.179 2.729 1.790 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.149 5.001 -1.663 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.936 1.583 0.513 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.911 3.865 -2.940 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.528 2.359 -2.924 1.00 0.00 H new ATOM 24 N GLY A 2 1.073 3.145 -1.146 1.00 0.00 N ATOM 25 CA GLY A 2 1.776 3.038 -2.406 1.00 0.00 C ATOM 26 C GLY A 2 1.306 1.861 -3.237 1.00 0.00 C ATOM 27 O GLY A 2 1.367 1.899 -4.466 1.00 0.00 O ATOM 0 H GLY A 2 0.136 2.742 -1.145 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.638 3.958 -2.974 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.845 2.939 -2.215 1.00 0.00 H new ATOM 31 N GLY A 3 0.830 0.815 -2.569 1.00 0.00 N ATOM 32 CA GLY A 3 0.348 -0.359 -3.277 1.00 0.00 C ATOM 33 C GLY A 3 1.036 -1.638 -2.836 1.00 0.00 C ATOM 34 O GLY A 3 1.248 -2.543 -3.642 1.00 0.00 O ATOM 0 H GLY A 3 0.769 0.758 -1.552 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.726 -0.457 -3.119 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.501 -0.220 -4.347 1.00 0.00 H new ATOM 38 N PHE A 4 1.381 -1.717 -1.554 1.00 0.00 N ATOM 39 CA PHE A 4 2.042 -2.901 -1.017 1.00 0.00 C ATOM 40 C PHE A 4 1.026 -3.987 -0.684 1.00 0.00 C ATOM 41 O PHE A 4 1.300 -5.178 -0.836 1.00 0.00 O ATOM 42 CB PHE A 4 2.859 -2.554 0.231 1.00 0.00 C ATOM 43 CG PHE A 4 2.229 -1.516 1.117 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.331 -1.883 2.105 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.540 -0.175 0.962 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.754 -0.930 2.924 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.966 0.782 1.778 1.00 0.00 C ATOM 48 CZ PHE A 4 1.072 0.404 2.760 1.00 0.00 C ATOM 0 H PHE A 4 1.214 -0.978 -0.871 1.00 0.00 H new ATOM 0 HA PHE A 4 2.719 -3.277 -1.785 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.016 -3.463 0.812 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.842 -2.200 -0.080 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.079 -2.925 2.237 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.239 0.126 0.195 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.055 -1.229 3.691 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.217 1.824 1.647 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.622 1.150 3.399 1.00 0.00 H new ATOM 58 N MET A 5 -0.148 -3.566 -0.232 1.00 0.00 N ATOM 59 CA MET A 5 -1.211 -4.501 0.123 1.00 0.00 C ATOM 60 C MET A 5 -1.742 -5.212 -1.117 1.00 0.00 C ATOM 61 O MET A 5 -1.875 -6.454 -1.074 1.00 0.00 O ATOM 62 CB MET A 5 -2.358 -3.767 0.824 1.00 0.00 C ATOM 63 CG MET A 5 -1.896 -2.765 1.869 1.00 0.00 C ATOM 64 SD MET A 5 -1.958 -1.063 1.277 1.00 0.00 S ATOM 65 CE MET A 5 -3.461 -0.486 2.062 1.00 0.00 C ATOM 66 OXT MET A 5 -2.020 -4.523 -2.121 1.00 0.00 O ATOM 0 H MET A 5 -0.390 -2.584 -0.102 1.00 0.00 H new ATOM 0 HA MET A 5 -0.792 -5.243 0.803 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.956 -3.248 0.075 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.009 -4.500 1.300 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.520 -2.859 2.758 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.876 -3.004 2.169 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.290 0.500 2.495 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.258 -0.423 1.321 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.751 -1.183 2.849 1.00 0.00 H new TER 76 MET A 5