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= 0.0972 (180deg=-0.0444) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 159:sc=-0.000918 (180deg=-0.773) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.195 3.926 2.552 1.00 0.00 N ATOM 2 CA TYR A 1 0.509 3.483 1.309 1.00 0.00 C ATOM 3 C TYR A 1 1.466 3.480 0.121 1.00 0.00 C ATOM 4 O TYR A 1 2.626 3.875 0.242 1.00 0.00 O ATOM 5 CB TYR A 1 -0.662 4.428 1.036 1.00 0.00 C ATOM 6 CG TYR A 1 -1.698 3.859 0.092 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.555 2.843 0.497 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.814 4.337 -1.206 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.499 2.321 -0.366 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.755 3.820 -2.076 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.595 2.812 -1.651 1.00 0.00 C ATOM 12 OH TYR A 1 -4.533 2.295 -2.514 1.00 0.00 O ATOM 0 H1 TYR A 1 1.046 3.220 3.301 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.214 4.027 2.369 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.806 4.841 2.856 1.00 0.00 H new ATOM 0 HA TYR A 1 0.149 2.463 1.445 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.144 4.677 1.982 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.276 5.359 0.619 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.482 2.455 1.502 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.158 5.126 -1.542 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.159 1.532 -0.036 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.832 4.203 -3.083 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.469 2.752 -3.379 1.00 0.00 H new ATOM 24 N GLY A 2 0.971 3.033 -1.027 1.00 0.00 N ATOM 25 CA GLY A 2 1.784 2.986 -2.224 1.00 0.00 C ATOM 26 C GLY A 2 1.401 1.842 -3.144 1.00 0.00 C ATOM 27 O GLY A 2 1.682 1.880 -4.341 1.00 0.00 O ATOM 0 H GLY A 2 0.014 2.701 -1.149 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.686 3.929 -2.762 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.832 2.886 -1.943 1.00 0.00 H new ATOM 31 N GLY A 3 0.755 0.823 -2.584 1.00 0.00 N ATOM 32 CA GLY A 3 0.341 -0.318 -3.378 1.00 0.00 C ATOM 33 C GLY A 3 1.066 -1.591 -2.989 1.00 0.00 C ATOM 34 O GLY A 3 1.274 -2.475 -3.819 1.00 0.00 O ATOM 0 H GLY A 3 0.511 0.768 -1.595 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.733 -0.466 -3.263 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.523 -0.108 -4.432 1.00 0.00 H new ATOM 38 N PHE A 4 1.446 -1.686 -1.720 1.00 0.00 N ATOM 39 CA PHE A 4 2.147 -2.862 -1.218 1.00 0.00 C ATOM 40 C PHE A 4 1.155 -3.919 -0.750 1.00 0.00 C ATOM 41 O PHE A 4 1.365 -5.116 -0.943 1.00 0.00 O ATOM 42 CB PHE A 4 3.081 -2.483 -0.069 1.00 0.00 C ATOM 43 CG PHE A 4 2.479 -1.514 0.909 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.620 -1.954 1.903 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.774 -0.162 0.832 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.066 -1.063 2.803 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.223 0.733 1.729 1.00 0.00 C ATOM 48 CZ PHE A 4 1.368 0.282 2.716 1.00 0.00 C ATOM 0 H PHE A 4 1.280 -0.963 -1.020 1.00 0.00 H new ATOM 0 HA PHE A 4 2.741 -3.273 -2.034 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.372 -3.388 0.464 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.992 -2.049 -0.482 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.381 -3.005 1.975 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.442 0.196 0.062 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.398 -1.418 3.573 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.461 1.784 1.659 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.937 0.980 3.418 1.00 0.00 H new ATOM 58 N MET A 5 0.073 -3.463 -0.132 1.00 0.00 N ATOM 59 CA MET A 5 -0.960 -4.363 0.370 1.00 0.00 C ATOM 60 C MET A 5 -1.797 -4.923 -0.776 1.00 0.00 C ATOM 61 O MET A 5 -2.968 -5.280 -0.533 1.00 0.00 O ATOM 62 CB MET A 5 -1.862 -3.632 1.366 1.00 0.00 C ATOM 63 CG MET A 5 -2.590 -2.439 0.766 1.00 0.00 C ATOM 64 SD MET A 5 -3.585 -1.551 1.979 1.00 0.00 S ATOM 65 CE MET A 5 -2.344 -0.499 2.729 1.00 0.00 C ATOM 66 OXT MET A 5 -1.272 -5.000 -1.907 1.00 0.00 O ATOM 0 H MET A 5 -0.113 -2.474 0.034 1.00 0.00 H new ATOM 0 HA MET A 5 -0.469 -5.194 0.877 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.596 -4.334 1.761 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.259 -3.293 2.208 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.862 -1.756 0.329 1.00 0.00 H new ATOM 0 HG3 MET A 5 -3.233 -2.781 -0.045 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.830 0.349 3.212 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.785 -1.068 3.472 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.661 -0.137 1.960 1.00 0.00 H new TER 76 MET A 5