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+ -119:sc= 0.079 (180deg=0) USER MOD Single : A 1 TYR OH : rot -53:sc= 1.11 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.328 4.669 -1.016 1.00 0.00 N ATOM 2 CA TYR A 1 2.012 4.022 -0.769 1.00 0.00 C ATOM 3 C TYR A 1 1.319 3.663 -2.080 1.00 0.00 C ATOM 4 O TYR A 1 1.820 3.966 -3.162 1.00 0.00 O ATOM 5 CB TYR A 1 1.140 4.983 0.040 1.00 0.00 C ATOM 6 CG TYR A 1 -0.007 4.306 0.756 1.00 0.00 C ATOM 7 CD1 TYR A 1 0.224 3.282 1.666 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.320 4.686 0.513 1.00 0.00 C ATOM 9 CE1 TYR A 1 -0.824 2.656 2.315 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.373 4.066 1.160 1.00 0.00 C ATOM 11 CZ TYR A 1 -2.119 3.052 2.058 1.00 0.00 C ATOM 12 OH TYR A 1 -3.164 2.432 2.704 1.00 0.00 O ATOM 0 H1 TYR A 1 4.083 4.091 -0.595 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.486 4.754 -2.040 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.336 5.616 -0.585 1.00 0.00 H new ATOM 0 HA TYR A 1 2.168 3.097 -0.214 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.763 5.495 0.773 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.740 5.746 -0.627 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.238 2.970 1.870 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.522 5.478 -0.193 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -0.629 1.861 3.020 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.389 4.375 0.963 1.00 0.00 H new ATOM 0 HH TYR A 1 -3.097 1.462 2.579 1.00 0.00 H new ATOM 24 N GLY A 2 0.164 3.015 -1.972 1.00 0.00 N ATOM 25 CA GLY A 2 -0.583 2.625 -3.153 1.00 0.00 C ATOM 26 C GLY A 2 -0.208 1.243 -3.658 1.00 0.00 C ATOM 27 O GLY A 2 -0.816 0.737 -4.601 1.00 0.00 O ATOM 0 H GLY A 2 -0.268 2.753 -1.086 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.649 2.647 -2.926 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.410 3.355 -3.944 1.00 0.00 H new ATOM 31 N GLY A 3 0.793 0.628 -3.032 1.00 0.00 N ATOM 32 CA GLY A 3 1.220 -0.696 -3.445 1.00 0.00 C ATOM 33 C GLY A 3 1.866 -1.479 -2.318 1.00 0.00 C ATOM 34 O GLY A 3 2.639 -2.405 -2.560 1.00 0.00 O ATOM 0 H GLY A 3 1.314 1.023 -2.249 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.360 -1.250 -3.821 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.926 -0.605 -4.270 1.00 0.00 H new ATOM 38 N PHE A 4 1.544 -1.109 -1.083 1.00 0.00 N ATOM 39 CA PHE A 4 2.092 -1.785 0.084 1.00 0.00 C ATOM 40 C PHE A 4 1.515 -3.190 0.210 1.00 0.00 C ATOM 41 O PHE A 4 2.237 -4.153 0.471 1.00 0.00 O ATOM 42 CB PHE A 4 1.790 -0.983 1.352 1.00 0.00 C ATOM 43 CG PHE A 4 0.329 -0.926 1.701 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.515 -0.029 1.066 1.00 0.00 C ATOM 45 CD2 PHE A 4 -0.199 -1.769 2.665 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.859 0.025 1.385 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.542 -1.719 2.989 1.00 0.00 C ATOM 48 CZ PHE A 4 -2.373 -0.821 2.348 1.00 0.00 C ATOM 0 H PHE A 4 0.906 -0.344 -0.866 1.00 0.00 H new ATOM 0 HA PHE A 4 3.172 -1.860 -0.040 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.336 -1.422 2.187 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.164 0.033 1.225 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.118 0.636 0.313 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.446 -2.473 3.169 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.506 0.728 0.882 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.941 -2.382 3.743 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.423 -0.781 2.599 1.00 0.00 H new ATOM 58 N MET A 5 0.206 -3.292 0.021 1.00 0.00 N ATOM 59 CA MET A 5 -0.485 -4.573 0.110 1.00 0.00 C ATOM 60 C MET A 5 -0.416 -5.325 -1.216 1.00 0.00 C ATOM 61 O MET A 5 -1.324 -6.141 -1.481 1.00 0.00 O ATOM 62 CB MET A 5 -1.947 -4.369 0.524 1.00 0.00 C ATOM 63 CG MET A 5 -2.604 -3.128 -0.067 1.00 0.00 C ATOM 64 SD MET A 5 -2.455 -3.039 -1.862 1.00 0.00 S ATOM 65 CE MET A 5 -2.275 -1.273 -2.099 1.00 0.00 C ATOM 66 OXT MET A 5 0.545 -5.090 -1.978 1.00 0.00 O ATOM 0 H MET A 5 -0.401 -2.501 -0.196 1.00 0.00 H new ATOM 0 HA MET A 5 0.016 -5.171 0.871 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.522 -5.246 0.225 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.999 -4.309 1.611 1.00 0.00 H new ATOM 0 HG2 MET A 5 -3.659 -3.118 0.205 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.152 -2.239 0.374 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.172 -1.057 -3.162 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.155 -0.762 -1.709 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.388 -0.923 -1.570 1.00 0.00 H new TER 76 MET A 5