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+ -141:sc= 0.0214 (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 3.105 3.852 0.652 1.00 0.00 N ATOM 2 CA TYR A 1 1.762 3.517 0.112 1.00 0.00 C ATOM 3 C TYR A 1 1.793 3.398 -1.408 1.00 0.00 C ATOM 4 O TYR A 1 2.779 3.759 -2.050 1.00 0.00 O ATOM 5 CB TYR A 1 0.779 4.612 0.532 1.00 0.00 C ATOM 6 CG TYR A 1 -0.616 4.102 0.820 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.958 3.629 2.080 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.592 4.100 -0.168 1.00 0.00 C ATOM 9 CE1 TYR A 1 -2.234 3.167 2.347 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.869 3.639 0.090 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.185 3.175 1.349 1.00 0.00 C ATOM 12 OH TYR A 1 -4.456 2.717 1.612 1.00 0.00 O ATOM 0 H1 TYR A 1 3.265 3.326 1.535 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.833 3.592 -0.043 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.158 4.873 0.843 1.00 0.00 H new ATOM 0 HA TYR A 1 1.447 2.553 0.513 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.164 5.111 1.421 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.726 5.362 -0.257 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -0.216 3.622 2.864 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.349 4.465 -1.155 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -2.484 2.802 3.332 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.615 3.642 -0.691 1.00 0.00 H new ATOM 0 HH TYR A 1 -5.004 2.791 0.803 1.00 0.00 H new ATOM 24 N GLY A 2 0.704 2.893 -1.976 1.00 0.00 N ATOM 25 CA GLY A 2 0.620 2.738 -3.415 1.00 0.00 C ATOM 26 C GLY A 2 1.139 1.394 -3.891 1.00 0.00 C ATOM 27 O GLY A 2 2.089 1.328 -4.671 1.00 0.00 O ATOM 0 H GLY A 2 -0.124 2.588 -1.464 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.417 2.854 -3.729 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.189 3.534 -3.896 1.00 0.00 H new ATOM 31 N GLY A 3 0.513 0.321 -3.419 1.00 0.00 N ATOM 32 CA GLY A 3 0.928 -1.014 -3.813 1.00 0.00 C ATOM 33 C GLY A 3 1.805 -1.680 -2.775 1.00 0.00 C ATOM 34 O GLY A 3 2.800 -2.324 -3.110 1.00 0.00 O ATOM 0 H GLY A 3 -0.274 0.351 -2.771 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.045 -1.629 -3.986 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.468 -0.959 -4.758 1.00 0.00 H new ATOM 38 N PHE A 4 1.426 -1.533 -1.514 1.00 0.00 N ATOM 39 CA PHE A 4 2.172 -2.129 -0.414 1.00 0.00 C ATOM 40 C PHE A 4 1.516 -3.429 0.024 1.00 0.00 C ATOM 41 O PHE A 4 2.191 -4.410 0.336 1.00 0.00 O ATOM 42 CB PHE A 4 2.237 -1.164 0.770 1.00 0.00 C ATOM 43 CG PHE A 4 0.889 -0.666 1.209 1.00 0.00 C ATOM 44 CD1 PHE A 4 0.286 0.398 0.561 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.227 -1.264 2.269 1.00 0.00 C ATOM 46 CE1 PHE A 4 -0.953 0.857 0.959 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.014 -0.809 2.673 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.605 0.254 2.017 1.00 0.00 C ATOM 0 H PHE A 4 0.603 -1.004 -1.226 1.00 0.00 H new ATOM 0 HA PHE A 4 3.185 -2.337 -0.759 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.723 -1.662 1.609 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.861 -0.312 0.501 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.791 0.875 -0.266 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.686 -2.095 2.785 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.413 1.687 0.444 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.521 -1.284 3.500 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.574 0.612 2.331 1.00 0.00 H new ATOM 58 N MET A 5 0.190 -3.420 0.045 1.00 0.00 N ATOM 59 CA MET A 5 -0.582 -4.588 0.445 1.00 0.00 C ATOM 60 C MET A 5 -0.991 -5.417 -0.768 1.00 0.00 C ATOM 61 O MET A 5 -0.411 -5.203 -1.853 1.00 0.00 O ATOM 62 CB MET A 5 -1.821 -4.161 1.238 1.00 0.00 C ATOM 63 CG MET A 5 -2.531 -2.930 0.685 1.00 0.00 C ATOM 64 SD MET A 5 -3.130 -3.158 -1.000 1.00 0.00 S ATOM 65 CE MET A 5 -3.738 -1.515 -1.369 1.00 0.00 C ATOM 66 OXT MET A 5 -1.888 -6.273 -0.623 1.00 0.00 O ATOM 0 H MET A 5 -0.376 -2.611 -0.212 1.00 0.00 H new ATOM 0 HA MET A 5 0.049 -5.208 1.082 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.526 -4.992 1.262 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.527 -3.963 2.269 1.00 0.00 H new ATOM 0 HG2 MET A 5 -3.372 -2.681 1.333 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.847 -2.082 0.710 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.142 -1.495 -2.381 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.522 -1.250 -0.660 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.920 -0.798 -1.291 1.00 0.00 H new TER 76 MET A 5