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+ -127:sc= 0.0754 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 168:sc= -2.67 (180deg=-3.63!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.274 3.562 0.506 1.00 0.00 N ATOM 2 CA TYR A 1 1.878 3.399 0.023 1.00 0.00 C ATOM 3 C TYR A 1 1.830 3.295 -1.498 1.00 0.00 C ATOM 4 O TYR A 1 2.849 3.435 -2.173 1.00 0.00 O ATOM 5 CB TYR A 1 1.055 4.598 0.495 1.00 0.00 C ATOM 6 CG TYR A 1 -0.425 4.313 0.608 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.912 3.426 1.559 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.336 4.930 -0.241 1.00 0.00 C ATOM 9 CE1 TYR A 1 -2.264 3.162 1.664 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.690 4.672 -0.143 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.149 3.788 0.810 1.00 0.00 C ATOM 12 OH TYR A 1 -4.496 3.528 0.912 1.00 0.00 O ATOM 0 H1 TYR A 1 3.479 2.840 1.226 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.932 3.452 -0.291 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.389 4.508 0.922 1.00 0.00 H new ATOM 0 HA TYR A 1 1.465 2.476 0.429 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.428 4.924 1.466 1.00 0.00 H new ATOM 0 HB3 TYR A 1 1.205 5.426 -0.198 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -0.222 2.934 2.228 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -0.980 5.622 -0.990 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -2.626 2.470 2.410 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.385 5.160 -0.810 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.982 4.050 0.239 1.00 0.00 H new ATOM 24 N GLY A 2 0.637 3.048 -2.030 1.00 0.00 N ATOM 25 CA GLY A 2 0.476 2.929 -3.467 1.00 0.00 C ATOM 26 C GLY A 2 1.052 1.637 -4.009 1.00 0.00 C ATOM 27 O GLY A 2 1.765 1.639 -5.013 1.00 0.00 O ATOM 0 H GLY A 2 -0.221 2.928 -1.491 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.584 2.984 -3.717 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.963 3.773 -3.955 1.00 0.00 H new ATOM 31 N GLY A 3 0.740 0.530 -3.342 1.00 0.00 N ATOM 32 CA GLY A 3 1.239 -0.764 -3.774 1.00 0.00 C ATOM 33 C GLY A 3 2.051 -1.455 -2.700 1.00 0.00 C ATOM 34 O GLY A 3 3.181 -1.883 -2.938 1.00 0.00 O ATOM 0 H GLY A 3 0.151 0.506 -2.510 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.399 -1.399 -4.056 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.854 -0.635 -4.665 1.00 0.00 H new ATOM 38 N PHE A 4 1.467 -1.563 -1.515 1.00 0.00 N ATOM 39 CA PHE A 4 2.123 -2.204 -0.386 1.00 0.00 C ATOM 40 C PHE A 4 1.452 -3.531 -0.069 1.00 0.00 C ATOM 41 O PHE A 4 2.112 -4.514 0.268 1.00 0.00 O ATOM 42 CB PHE A 4 2.064 -1.291 0.836 1.00 0.00 C ATOM 43 CG PHE A 4 0.671 -0.853 1.194 1.00 0.00 C ATOM 44 CD1 PHE A 4 0.023 0.115 0.446 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.012 -1.412 2.277 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.257 0.518 0.769 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.270 -1.012 2.606 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.905 -0.046 1.850 1.00 0.00 C ATOM 0 H PHE A 4 0.532 -1.211 -1.311 1.00 0.00 H new ATOM 0 HA PHE A 4 3.165 -2.390 -0.647 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.503 -1.810 1.688 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.677 -0.409 0.650 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.525 0.560 -0.400 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.505 -2.168 2.870 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.751 1.274 0.177 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.774 -1.454 3.453 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.907 0.268 2.104 1.00 0.00 H new ATOM 58 N MET A 5 0.131 -3.542 -0.180 1.00 0.00 N ATOM 59 CA MET A 5 -0.654 -4.740 0.092 1.00 0.00 C ATOM 60 C MET A 5 -0.389 -5.815 -0.957 1.00 0.00 C ATOM 61 O MET A 5 -1.271 -6.676 -1.156 1.00 0.00 O ATOM 62 CB MET A 5 -2.145 -4.401 0.124 1.00 0.00 C ATOM 63 CG MET A 5 -2.495 -3.279 1.089 1.00 0.00 C ATOM 64 SD MET A 5 -4.205 -3.361 1.657 1.00 0.00 S ATOM 65 CE MET A 5 -4.543 -1.628 1.964 1.00 0.00 C ATOM 66 OXT MET A 5 0.699 -5.785 -1.571 1.00 0.00 O ATOM 0 H MET A 5 -0.422 -2.731 -0.458 1.00 0.00 H new ATOM 0 HA MET A 5 -0.354 -5.126 1.066 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.466 -4.120 -0.879 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.706 -5.294 0.400 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.828 -3.324 1.950 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.323 -2.319 0.602 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.613 -1.487 2.114 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.006 -1.305 2.856 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.216 -1.036 1.109 1.00 0.00 H new TER 76 MET A 5