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= 0.0822 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -122:sc= 0 (180deg=-0.0187) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.607 4.463 2.246 1.00 0.00 N ATOM 2 CA TYR A 1 0.865 3.841 1.120 1.00 0.00 C ATOM 3 C TYR A 1 1.697 3.846 -0.159 1.00 0.00 C ATOM 4 O TYR A 1 2.797 4.399 -0.196 1.00 0.00 O ATOM 5 CB TYR A 1 -0.433 4.620 0.902 1.00 0.00 C ATOM 6 CG TYR A 1 -1.479 3.860 0.118 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.218 2.843 0.708 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.722 4.159 -1.217 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.171 2.146 -0.010 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.672 3.468 -1.941 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.395 2.462 -1.334 1.00 0.00 C ATOM 12 OH TYR A 1 -4.343 1.770 -2.053 1.00 0.00 O ATOM 0 H1 TYR A 1 1.795 3.746 2.976 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.509 4.847 1.898 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.038 5.232 2.654 1.00 0.00 H new ATOM 0 HA TYR A 1 0.646 2.802 1.368 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.848 4.894 1.872 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.205 5.549 0.379 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.045 2.593 1.744 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.158 4.945 -1.696 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.738 1.358 0.463 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.849 3.714 -2.978 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.377 2.117 -2.969 1.00 0.00 H new ATOM 24 N GLY A 2 1.159 3.230 -1.204 1.00 0.00 N ATOM 25 CA GLY A 2 1.850 3.174 -2.475 1.00 0.00 C ATOM 26 C GLY A 2 1.393 2.009 -3.331 1.00 0.00 C ATOM 27 O GLY A 2 1.399 2.094 -4.559 1.00 0.00 O ATOM 0 H GLY A 2 0.251 2.766 -1.192 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.685 4.106 -3.016 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.923 3.093 -2.299 1.00 0.00 H new ATOM 31 N GLY A 3 0.990 0.921 -2.683 1.00 0.00 N ATOM 32 CA GLY A 3 0.528 -0.245 -3.412 1.00 0.00 C ATOM 33 C GLY A 3 1.189 -1.530 -2.948 1.00 0.00 C ATOM 34 O GLY A 3 1.481 -2.410 -3.758 1.00 0.00 O ATOM 0 H GLY A 3 0.975 0.826 -1.668 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.552 -0.335 -3.296 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.724 -0.104 -4.475 1.00 0.00 H new ATOM 38 N PHE A 4 1.421 -1.642 -1.643 1.00 0.00 N ATOM 39 CA PHE A 4 2.045 -2.835 -1.082 1.00 0.00 C ATOM 40 C PHE A 4 0.998 -3.895 -0.759 1.00 0.00 C ATOM 41 O PHE A 4 1.235 -5.090 -0.931 1.00 0.00 O ATOM 42 CB PHE A 4 2.843 -2.489 0.179 1.00 0.00 C ATOM 43 CG PHE A 4 2.190 -1.464 1.063 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.185 -1.828 1.943 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.589 -0.138 1.018 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.587 -0.888 2.760 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.995 0.806 1.833 1.00 0.00 C ATOM 48 CZ PHE A 4 0.992 0.431 2.706 1.00 0.00 C ATOM 0 H PHE A 4 1.187 -0.924 -0.957 1.00 0.00 H new ATOM 0 HA PHE A 4 2.728 -3.236 -1.831 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.002 -3.400 0.755 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.826 -2.123 -0.117 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.865 -2.858 1.991 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.373 0.161 0.338 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.197 -1.185 3.441 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.314 1.837 1.788 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.526 1.167 3.344 1.00 0.00 H new ATOM 58 N MET A 5 -0.160 -3.446 -0.290 1.00 0.00 N ATOM 59 CA MET A 5 -1.248 -4.353 0.057 1.00 0.00 C ATOM 60 C MET A 5 -1.813 -5.026 -1.191 1.00 0.00 C ATOM 61 O MET A 5 -2.649 -4.397 -1.873 1.00 0.00 O ATOM 62 CB MET A 5 -2.361 -3.596 0.784 1.00 0.00 C ATOM 63 CG MET A 5 -2.009 -3.215 2.212 1.00 0.00 C ATOM 64 SD MET A 5 -3.362 -2.385 3.063 1.00 0.00 S ATOM 65 CE MET A 5 -3.214 -0.729 2.398 1.00 0.00 C ATOM 66 OXT MET A 5 -1.413 -6.174 -1.476 1.00 0.00 O ATOM 0 H MET A 5 -0.370 -2.459 -0.141 1.00 0.00 H new ATOM 0 HA MET A 5 -0.848 -5.122 0.718 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.599 -2.691 0.224 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.261 -4.211 0.793 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.733 -4.112 2.766 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.135 -2.563 2.205 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.069 -0.021 3.214 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.360 -0.683 1.722 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.122 -0.473 1.852 1.00 0.00 H new TER 76 MET A 5