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= 0.0886 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -172:sc= 0 (180deg=-0.06) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.405 4.230 2.365 1.00 0.00 N ATOM 2 CA TYR A 1 0.715 3.661 1.177 1.00 0.00 C ATOM 3 C TYR A 1 1.599 3.736 -0.065 1.00 0.00 C ATOM 4 O TYR A 1 2.694 4.299 -0.031 1.00 0.00 O ATOM 5 CB TYR A 1 -0.582 4.440 0.946 1.00 0.00 C ATOM 6 CG TYR A 1 -1.592 3.697 0.105 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.343 2.654 0.637 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.789 4.034 -1.228 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.262 1.972 -0.136 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.704 3.355 -2.008 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.438 2.326 -1.458 1.00 0.00 C ATOM 12 OH TYR A 1 -4.348 1.644 -2.231 1.00 0.00 O ATOM 0 H1 TYR A 1 1.388 3.538 3.141 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.391 4.451 2.121 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.919 5.099 2.665 1.00 0.00 H new ATOM 0 HA TYR A 1 0.496 2.609 1.362 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.030 4.678 1.911 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.346 5.388 0.462 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.205 2.373 1.671 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.217 4.841 -1.662 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.840 1.166 0.292 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.844 3.629 -3.043 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.352 2.017 -3.137 1.00 0.00 H new ATOM 24 N GLY A 2 1.111 3.164 -1.160 1.00 0.00 N ATOM 25 CA GLY A 2 1.852 3.170 -2.403 1.00 0.00 C ATOM 26 C GLY A 2 1.476 2.010 -3.305 1.00 0.00 C ATOM 27 O GLY A 2 1.599 2.100 -4.527 1.00 0.00 O ATOM 0 H GLY A 2 0.207 2.693 -1.206 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.670 4.108 -2.927 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.920 3.128 -2.187 1.00 0.00 H new ATOM 31 N GLY A 3 1.011 0.920 -2.703 1.00 0.00 N ATOM 32 CA GLY A 3 0.616 -0.244 -3.474 1.00 0.00 C ATOM 33 C GLY A 3 1.323 -1.510 -3.031 1.00 0.00 C ATOM 34 O GLY A 3 1.675 -2.352 -3.857 1.00 0.00 O ATOM 0 H GLY A 3 0.901 0.822 -1.694 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.461 -0.385 -3.385 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.828 -0.065 -4.528 1.00 0.00 H new ATOM 38 N PHE A 4 1.528 -1.649 -1.727 1.00 0.00 N ATOM 39 CA PHE A 4 2.192 -2.827 -1.184 1.00 0.00 C ATOM 40 C PHE A 4 1.173 -3.904 -0.829 1.00 0.00 C ATOM 41 O PHE A 4 1.408 -5.093 -1.045 1.00 0.00 O ATOM 42 CB PHE A 4 3.012 -2.460 0.053 1.00 0.00 C ATOM 43 CG PHE A 4 2.302 -1.535 1.003 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.334 -2.018 1.870 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.605 -0.182 1.029 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.682 -1.169 2.744 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.955 0.671 1.900 1.00 0.00 C ATOM 48 CZ PHE A 4 0.993 0.177 2.759 1.00 0.00 C ATOM 0 H PHE A 4 1.245 -0.963 -1.028 1.00 0.00 H new ATOM 0 HA PHE A 4 2.863 -3.218 -1.949 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.280 -3.374 0.583 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.943 -1.992 -0.266 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.087 -3.069 1.862 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.358 0.209 0.361 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.070 -1.557 3.415 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.199 1.723 1.909 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.485 0.842 3.441 1.00 0.00 H new ATOM 58 N MET A 5 0.040 -3.476 -0.286 1.00 0.00 N ATOM 59 CA MET A 5 -1.023 -4.397 0.103 1.00 0.00 C ATOM 60 C MET A 5 -2.104 -4.467 -0.970 1.00 0.00 C ATOM 61 O MET A 5 -2.376 -3.426 -1.604 1.00 0.00 O ATOM 62 CB MET A 5 -1.637 -3.966 1.437 1.00 0.00 C ATOM 63 CG MET A 5 -2.282 -2.590 1.388 1.00 0.00 C ATOM 64 SD MET A 5 -3.218 -2.204 2.880 1.00 0.00 S ATOM 65 CE MET A 5 -3.555 -0.465 2.620 1.00 0.00 C ATOM 66 OXT MET A 5 -2.671 -5.563 -1.168 1.00 0.00 O ATOM 0 H MET A 5 -0.168 -2.494 -0.104 1.00 0.00 H new ATOM 0 HA MET A 5 -0.586 -5.389 0.216 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.385 -4.699 1.738 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.862 -3.969 2.203 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.508 -1.836 1.245 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.945 -2.535 0.524 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.003 -0.043 3.519 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.624 0.057 2.399 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.243 -0.349 1.783 1.00 0.00 H new TER 76 MET A 5