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= 0.0719 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 168:sc= 0 (180deg=-0.0543) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.352 3.662 0.060 1.00 0.00 N ATOM 2 CA TYR A 1 1.895 3.433 -0.129 1.00 0.00 C ATOM 3 C TYR A 1 1.568 3.141 -1.589 1.00 0.00 C ATOM 4 O TYR A 1 2.444 3.167 -2.452 1.00 0.00 O ATOM 5 CB TYR A 1 1.140 4.677 0.341 1.00 0.00 C ATOM 6 CG TYR A 1 -0.334 4.440 0.573 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.771 3.396 1.380 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.289 5.253 -0.023 1.00 0.00 C ATOM 9 CE1 TYR A 1 -2.119 3.172 1.586 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.638 5.035 0.180 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.048 3.994 0.984 1.00 0.00 C ATOM 12 OH TYR A 1 -4.391 3.772 1.187 1.00 0.00 O ATOM 0 H1 TYR A 1 3.747 2.908 0.657 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.827 3.657 -0.865 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.502 4.582 0.521 1.00 0.00 H new ATOM 0 HA TYR A 1 1.591 2.565 0.456 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.591 5.038 1.265 1.00 0.00 H new ATOM 0 HB3 TYR A 1 1.260 5.466 -0.401 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -0.046 2.750 1.853 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -0.972 6.069 -0.656 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -2.443 2.357 2.216 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.368 5.678 -0.289 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.911 4.440 0.693 1.00 0.00 H new ATOM 24 N GLY A 2 0.297 2.863 -1.855 1.00 0.00 N ATOM 25 CA GLY A 2 -0.135 2.570 -3.208 1.00 0.00 C ATOM 26 C GLY A 2 0.587 1.377 -3.802 1.00 0.00 C ATOM 27 O GLY A 2 1.375 1.521 -4.736 1.00 0.00 O ATOM 0 H GLY A 2 -0.444 2.835 -1.155 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.208 2.379 -3.210 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.035 3.444 -3.837 1.00 0.00 H new ATOM 31 N GLY A 3 0.317 0.196 -3.256 1.00 0.00 N ATOM 32 CA GLY A 3 0.952 -1.015 -3.744 1.00 0.00 C ATOM 33 C GLY A 3 1.768 -1.720 -2.676 1.00 0.00 C ATOM 34 O GLY A 3 2.499 -2.667 -2.968 1.00 0.00 O ATOM 0 H GLY A 3 -0.332 0.055 -2.482 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.187 -1.695 -4.119 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.599 -0.767 -4.585 1.00 0.00 H new ATOM 38 N PHE A 4 1.635 -1.263 -1.437 1.00 0.00 N ATOM 39 CA PHE A 4 2.356 -1.856 -0.317 1.00 0.00 C ATOM 40 C PHE A 4 1.810 -3.243 -0.012 1.00 0.00 C ATOM 41 O PHE A 4 2.563 -4.178 0.263 1.00 0.00 O ATOM 42 CB PHE A 4 2.227 -0.968 0.920 1.00 0.00 C ATOM 43 CG PHE A 4 0.816 -0.839 1.426 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.070 0.045 0.832 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.377 -1.605 2.494 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.367 0.162 1.292 1.00 0.00 C ATOM 47 CE2 PHE A 4 -0.919 -1.491 2.960 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.792 -0.606 2.358 1.00 0.00 C ATOM 0 H PHE A 4 1.032 -0.481 -1.182 1.00 0.00 H new ATOM 0 HA PHE A 4 3.408 -1.941 -0.588 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.853 -1.374 1.715 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.612 0.024 0.686 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.257 0.650 -0.001 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.055 -2.299 2.968 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.048 0.853 0.818 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.249 -2.093 3.794 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.805 -0.515 2.720 1.00 0.00 H new ATOM 58 N MET A 5 0.491 -3.361 -0.066 1.00 0.00 N ATOM 59 CA MET A 5 -0.180 -4.628 0.204 1.00 0.00 C ATOM 60 C MET A 5 -0.409 -5.408 -1.087 1.00 0.00 C ATOM 61 O MET A 5 -1.050 -4.857 -2.006 1.00 0.00 O ATOM 62 CB MET A 5 -1.517 -4.382 0.906 1.00 0.00 C ATOM 63 CG MET A 5 -2.353 -3.285 0.263 1.00 0.00 C ATOM 64 SD MET A 5 -4.099 -3.400 0.693 1.00 0.00 S ATOM 65 CE MET A 5 -4.671 -1.772 0.215 1.00 0.00 C ATOM 66 OXT MET A 5 0.058 -6.565 -1.169 1.00 0.00 O ATOM 0 H MET A 5 -0.139 -2.592 -0.295 1.00 0.00 H new ATOM 0 HA MET A 5 0.463 -5.219 0.857 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.091 -5.309 0.910 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.328 -4.120 1.947 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.970 -2.313 0.573 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.245 -3.339 -0.820 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.761 -1.754 0.217 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.294 -1.032 0.921 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.306 -1.537 -0.785 1.00 0.00 H new TER 76 MET A 5