USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=2 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+ -126:sc= 0.0717 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.325 3.990 -0.080 1.00 0.00 N ATOM 2 CA TYR A 1 1.888 3.649 -0.242 1.00 0.00 C ATOM 3 C TYR A 1 1.537 3.418 -1.708 1.00 0.00 C ATOM 4 O TYR A 1 2.376 3.592 -2.592 1.00 0.00 O ATOM 5 CB TYR A 1 1.048 4.796 0.326 1.00 0.00 C ATOM 6 CG TYR A 1 -0.355 4.387 0.713 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.576 3.442 1.707 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.459 4.942 0.079 1.00 0.00 C ATOM 9 CE1 TYR A 1 -1.858 3.063 2.059 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.744 4.570 0.426 1.00 0.00 C ATOM 11 CZ TYR A 1 -2.938 3.631 1.416 1.00 0.00 C ATOM 12 OH TYR A 1 -4.216 3.257 1.764 1.00 0.00 O ATOM 0 H1 TYR A 1 3.760 3.342 0.607 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.809 3.899 -0.996 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.413 4.968 0.262 1.00 0.00 H new ATOM 0 HA TYR A 1 1.678 2.725 0.296 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.552 5.205 1.201 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.993 5.595 -0.413 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.268 2.996 2.213 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.311 5.677 -0.698 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -2.013 2.326 2.833 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.592 5.013 -0.076 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.862 3.751 1.217 1.00 0.00 H new ATOM 24 N GLY A 2 0.293 3.026 -1.957 1.00 0.00 N ATOM 25 CA GLY A 2 -0.151 2.777 -3.315 1.00 0.00 C ATOM 26 C GLY A 2 0.433 1.502 -3.893 1.00 0.00 C ATOM 27 O GLY A 2 0.601 1.383 -5.107 1.00 0.00 O ATOM 0 H GLY A 2 -0.417 2.876 -1.241 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.239 2.715 -3.332 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.130 3.620 -3.946 1.00 0.00 H new ATOM 31 N GLY A 3 0.738 0.548 -3.022 1.00 0.00 N ATOM 32 CA GLY A 3 1.301 -0.714 -3.468 1.00 0.00 C ATOM 33 C GLY A 3 2.122 -1.390 -2.391 1.00 0.00 C ATOM 34 O GLY A 3 3.271 -1.768 -2.614 1.00 0.00 O ATOM 0 H GLY A 3 0.606 0.625 -2.014 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.495 -1.379 -3.779 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.927 -0.541 -4.344 1.00 0.00 H new ATOM 38 N PHE A 4 1.519 -1.544 -1.221 1.00 0.00 N ATOM 39 CA PHE A 4 2.175 -2.181 -0.091 1.00 0.00 C ATOM 40 C PHE A 4 1.542 -3.534 0.188 1.00 0.00 C ATOM 41 O PHE A 4 2.226 -4.505 0.511 1.00 0.00 O ATOM 42 CB PHE A 4 2.058 -1.294 1.147 1.00 0.00 C ATOM 43 CG PHE A 4 0.639 -0.985 1.530 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.082 -0.020 0.846 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.024 -1.662 2.572 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.389 0.265 1.191 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.282 -1.380 2.924 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.990 -0.416 2.233 1.00 0.00 C ATOM 0 H PHE A 4 0.567 -1.233 -1.030 1.00 0.00 H new ATOM 0 HA PHE A 4 3.228 -2.324 -0.333 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.553 -1.785 1.984 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.589 -0.359 0.966 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.384 0.516 0.033 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.572 -2.418 3.115 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.940 1.018 0.648 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.749 -1.913 3.739 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.011 -0.195 2.506 1.00 0.00 H new ATOM 58 N MET A 5 0.224 -3.578 0.063 1.00 0.00 N ATOM 59 CA MET A 5 -0.534 -4.798 0.300 1.00 0.00 C ATOM 60 C MET A 5 -0.756 -5.567 -0.999 1.00 0.00 C ATOM 61 O MET A 5 0.018 -5.350 -1.955 1.00 0.00 O ATOM 62 CB MET A 5 -1.877 -4.470 0.958 1.00 0.00 C ATOM 63 CG MET A 5 -2.546 -3.206 0.431 1.00 0.00 C ATOM 64 SD MET A 5 -2.808 -3.237 -1.353 1.00 0.00 S ATOM 65 CE MET A 5 -2.718 -1.492 -1.740 1.00 0.00 C ATOM 66 OXT MET A 5 -1.704 -6.379 -1.050 1.00 0.00 O ATOM 0 H MET A 5 -0.347 -2.776 -0.203 1.00 0.00 H new ATOM 0 HA MET A 5 0.045 -5.430 0.974 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.554 -5.312 0.813 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.725 -4.365 2.032 1.00 0.00 H new ATOM 0 HG2 MET A 5 -3.505 -3.074 0.931 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.932 -2.343 0.687 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.862 -1.349 -2.811 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.496 -0.958 -1.195 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.741 -1.105 -1.450 1.00 0.00 H new TER 76 MET A 5