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+ -129:sc= 0.0658 (180deg=0) USER MOD Single : A 1 TYR OH : rot -56:sc= 1.33 USER MOD Single : A 5 MET CE :methyl -116:sc= -2.66! (180deg=-7.86!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.268 4.728 -0.842 1.00 0.00 N ATOM 2 CA TYR A 1 1.950 4.057 -0.693 1.00 0.00 C ATOM 3 C TYR A 1 1.353 3.705 -2.053 1.00 0.00 C ATOM 4 O TYR A 1 1.912 4.045 -3.095 1.00 0.00 O ATOM 5 CB TYR A 1 1.010 4.992 0.068 1.00 0.00 C ATOM 6 CG TYR A 1 -0.127 4.277 0.761 1.00 0.00 C ATOM 7 CD1 TYR A 1 0.119 3.361 1.777 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.446 4.514 0.397 1.00 0.00 C ATOM 9 CE1 TYR A 1 -0.918 2.701 2.409 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.488 3.859 1.025 1.00 0.00 C ATOM 11 CZ TYR A 1 -2.219 2.955 2.030 1.00 0.00 C ATOM 12 OH TYR A 1 -3.255 2.301 2.658 1.00 0.00 O ATOM 0 H1 TYR A 1 3.970 4.252 -0.240 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.572 4.678 -1.835 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.185 5.724 -0.555 1.00 0.00 H new ATOM 0 HA TYR A 1 2.083 3.126 -0.141 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.585 5.546 0.810 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.598 5.723 -0.627 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.137 3.162 2.078 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.661 5.222 -0.390 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -0.710 1.990 3.195 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.508 4.054 0.730 1.00 0.00 H new ATOM 0 HH TYR A 1 -3.123 1.333 2.584 1.00 0.00 H new ATOM 24 N GLY A 2 0.213 3.021 -2.031 1.00 0.00 N ATOM 25 CA GLY A 2 -0.444 2.633 -3.265 1.00 0.00 C ATOM 26 C GLY A 2 0.126 1.356 -3.856 1.00 0.00 C ATOM 27 O GLY A 2 -0.155 1.020 -5.007 1.00 0.00 O ATOM 0 H GLY A 2 -0.267 2.729 -1.180 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.509 2.498 -3.078 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.348 3.439 -3.992 1.00 0.00 H new ATOM 31 N GLY A 3 0.925 0.641 -3.069 1.00 0.00 N ATOM 32 CA GLY A 3 1.518 -0.597 -3.541 1.00 0.00 C ATOM 33 C GLY A 3 2.154 -1.394 -2.420 1.00 0.00 C ATOM 34 O GLY A 3 3.143 -2.095 -2.629 1.00 0.00 O ATOM 0 H GLY A 3 1.172 0.897 -2.113 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.752 -1.203 -4.025 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.271 -0.372 -4.296 1.00 0.00 H new ATOM 38 N PHE A 4 1.576 -1.289 -1.229 1.00 0.00 N ATOM 39 CA PHE A 4 2.081 -2.006 -0.065 1.00 0.00 C ATOM 40 C PHE A 4 1.394 -3.354 0.071 1.00 0.00 C ATOM 41 O PHE A 4 2.013 -4.352 0.441 1.00 0.00 O ATOM 42 CB PHE A 4 1.861 -1.178 1.202 1.00 0.00 C ATOM 43 CG PHE A 4 0.418 -1.021 1.599 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.399 -0.105 0.957 1.00 0.00 C ATOM 45 CD2 PHE A 4 -0.116 -1.786 2.624 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.722 0.044 1.328 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.439 -1.640 3.001 1.00 0.00 C ATOM 48 CZ PHE A 4 -2.243 -0.724 2.352 1.00 0.00 C ATOM 0 H PHE A 4 0.755 -0.713 -1.044 1.00 0.00 H new ATOM 0 HA PHE A 4 3.150 -2.171 -0.200 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.403 -1.644 2.025 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.294 -0.189 1.055 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.002 0.500 0.157 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.508 -2.505 3.134 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.349 0.761 0.818 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.843 -2.242 3.802 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.276 -0.608 2.644 1.00 0.00 H new ATOM 58 N MET A 5 0.108 -3.366 -0.235 1.00 0.00 N ATOM 59 CA MET A 5 -0.692 -4.584 -0.155 1.00 0.00 C ATOM 60 C MET A 5 -0.254 -5.591 -1.214 1.00 0.00 C ATOM 61 O MET A 5 0.459 -6.552 -0.856 1.00 0.00 O ATOM 62 CB MET A 5 -2.178 -4.262 -0.333 1.00 0.00 C ATOM 63 CG MET A 5 -2.650 -3.073 0.487 1.00 0.00 C ATOM 64 SD MET A 5 -3.928 -2.115 -0.349 1.00 0.00 S ATOM 65 CE MET A 5 -2.928 -0.951 -1.273 1.00 0.00 C ATOM 66 OXT MET A 5 -0.626 -5.410 -2.392 1.00 0.00 O ATOM 0 H MET A 5 -0.410 -2.543 -0.543 1.00 0.00 H new ATOM 0 HA MET A 5 -0.538 -5.022 0.831 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.374 -4.065 -1.387 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.766 -5.138 -0.058 1.00 0.00 H new ATOM 0 HG2 MET A 5 -3.034 -3.426 1.444 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.800 -2.426 0.704 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.124 0.060 -0.916 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.873 -1.187 -1.134 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.178 -1.017 -2.332 1.00 0.00 H new TER 76 MET A 5