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+ -126:sc= 0.089 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 167:sc= 0 (180deg=-0.192) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.095 3.922 2.570 1.00 0.00 N ATOM 2 CA TYR A 1 0.463 3.477 1.301 1.00 0.00 C ATOM 3 C TYR A 1 1.465 3.490 0.150 1.00 0.00 C ATOM 4 O TYR A 1 2.609 3.912 0.312 1.00 0.00 O ATOM 5 CB TYR A 1 -0.708 4.409 0.985 1.00 0.00 C ATOM 6 CG TYR A 1 -1.709 3.823 0.017 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.590 2.827 0.416 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.766 4.263 -1.299 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.504 2.287 -0.470 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.675 3.728 -2.191 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.541 2.740 -1.773 1.00 0.00 C ATOM 12 OH TYR A 1 -4.448 2.204 -2.658 1.00 0.00 O ATOM 0 H1 TYR A 1 0.940 3.203 3.306 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.116 4.052 2.422 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.672 4.823 2.871 1.00 0.00 H new ATOM 0 HA TYR A 1 0.110 2.453 1.420 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.220 4.662 1.914 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.319 5.339 0.572 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.561 2.468 1.434 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.089 5.036 -1.630 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.185 1.515 -0.144 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.707 4.082 -3.211 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.344 2.633 -3.533 1.00 0.00 H new ATOM 24 N GLY A 2 1.020 3.027 -1.014 1.00 0.00 N ATOM 25 CA GLY A 2 1.877 2.995 -2.180 1.00 0.00 C ATOM 26 C GLY A 2 1.521 1.869 -3.132 1.00 0.00 C ATOM 27 O GLY A 2 1.850 1.924 -4.318 1.00 0.00 O ATOM 0 H GLY A 2 0.076 2.672 -1.168 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.805 3.947 -2.706 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.914 2.884 -1.862 1.00 0.00 H new ATOM 31 N GLY A 3 0.844 0.847 -2.617 1.00 0.00 N ATOM 32 CA GLY A 3 0.452 -0.277 -3.448 1.00 0.00 C ATOM 33 C GLY A 3 1.097 -1.580 -3.017 1.00 0.00 C ATOM 34 O GLY A 3 1.287 -2.484 -3.831 1.00 0.00 O ATOM 0 H GLY A 3 0.560 0.777 -1.640 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.632 -0.386 -3.416 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.721 -0.069 -4.483 1.00 0.00 H new ATOM 38 N PHE A 4 1.435 -1.679 -1.735 1.00 0.00 N ATOM 39 CA PHE A 4 2.059 -2.886 -1.204 1.00 0.00 C ATOM 40 C PHE A 4 1.004 -3.908 -0.798 1.00 0.00 C ATOM 41 O PHE A 4 1.189 -5.111 -0.972 1.00 0.00 O ATOM 42 CB PHE A 4 2.945 -2.553 -0.002 1.00 0.00 C ATOM 43 CG PHE A 4 2.352 -1.539 0.934 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.435 -1.921 1.900 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.715 -0.205 0.851 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.892 -0.991 2.765 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.175 0.730 1.712 1.00 0.00 C ATOM 48 CZ PHE A 4 1.262 0.338 2.671 1.00 0.00 C ATOM 0 H PHE A 4 1.288 -0.941 -1.047 1.00 0.00 H new ATOM 0 HA PHE A 4 2.678 -3.315 -1.992 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.146 -3.470 0.552 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.904 -2.182 -0.363 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.142 -2.957 1.977 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.429 0.108 0.104 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.179 -1.302 3.514 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.467 1.767 1.635 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.838 1.067 3.346 1.00 0.00 H new ATOM 58 N MET A 5 -0.103 -3.415 -0.257 1.00 0.00 N ATOM 59 CA MET A 5 -1.194 -4.281 0.176 1.00 0.00 C ATOM 60 C MET A 5 -1.866 -4.946 -1.021 1.00 0.00 C ATOM 61 O MET A 5 -2.183 -6.150 -0.926 1.00 0.00 O ATOM 62 CB MET A 5 -2.227 -3.480 0.971 1.00 0.00 C ATOM 63 CG MET A 5 -1.613 -2.537 1.993 1.00 0.00 C ATOM 64 SD MET A 5 -2.845 -1.790 3.076 1.00 0.00 S ATOM 65 CE MET A 5 -2.628 -0.054 2.691 1.00 0.00 C ATOM 66 OXT MET A 5 -2.069 -4.257 -2.043 1.00 0.00 O ATOM 0 H MET A 5 -0.270 -2.420 -0.107 1.00 0.00 H new ATOM 0 HA MET A 5 -0.775 -5.057 0.816 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.838 -2.902 0.277 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.895 -4.172 1.484 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.888 -3.083 2.596 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.067 -1.750 1.473 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.462 0.516 3.099 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.696 0.302 3.130 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.594 0.077 1.609 1.00 0.00 H new TER 76 MET A 5