USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 33 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+ 180:sc= 0 (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 -4.274 -6.416 0.053 1.00 1.00 N ATOM 2 CA TYR A 1 -4.473 -4.985 -0.317 1.00 1.00 C ATOM 3 C TYR A 1 -3.469 -4.573 -1.398 1.00 1.00 C ATOM 4 O TYR A 1 -2.417 -5.163 -1.539 1.00 1.00 O ATOM 5 CB TYR A 1 -4.225 -4.204 0.974 1.00 1.00 C ATOM 6 CG TYR A 1 -5.516 -3.570 1.435 1.00 1.00 C ATOM 7 CD1 TYR A 1 -5.890 -2.311 0.948 1.00 1.00 C ATOM 8 CD2 TYR A 1 -6.338 -4.240 2.350 1.00 1.00 C ATOM 9 CE1 TYR A 1 -7.086 -1.722 1.377 1.00 1.00 C ATOM 10 CE2 TYR A 1 -7.534 -3.650 2.777 1.00 1.00 C ATOM 11 CZ TYR A 1 -7.908 -2.392 2.291 1.00 1.00 C ATOM 12 OH TYR A 1 -9.087 -1.812 2.713 1.00 1.00 O ATOM 0 H1 TYR A 1 -4.961 -6.684 0.787 1.00 1.00 H new ATOM 0 H2 TYR A 1 -4.413 -7.014 -0.786 1.00 1.00 H new ATOM 0 H3 TYR A 1 -3.309 -6.550 0.417 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.468 -4.797 -0.721 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -3.838 -4.870 1.746 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -3.469 -3.436 0.808 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -5.256 -1.795 0.242 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -6.050 -5.211 2.726 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -7.374 -0.751 1.003 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -8.169 -4.166 3.482 1.00 1.00 H new ATOM 0 HH TYR A 1 -9.538 -2.410 3.346 1.00 1.00 H new ATOM 22 N GLY A 2 -3.788 -3.563 -2.163 1.00 1.00 N ATOM 23 CA GLY A 2 -2.854 -3.117 -3.233 1.00 1.00 C ATOM 24 C GLY A 2 -2.782 -1.589 -3.248 1.00 1.00 C ATOM 25 O GLY A 2 -2.458 -0.983 -4.250 1.00 1.00 O ATOM 0 H GLY A 2 -4.654 -3.029 -2.092 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.862 -3.536 -3.062 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -3.193 -3.485 -4.202 1.00 1.00 H new ATOM 29 N GLY A 3 -3.081 -0.959 -2.145 1.00 1.00 N ATOM 30 CA GLY A 3 -3.029 0.530 -2.100 1.00 1.00 C ATOM 31 C GLY A 3 -1.667 0.979 -1.568 1.00 1.00 C ATOM 32 O GLY A 3 -1.085 1.930 -2.049 1.00 1.00 O ATOM 0 H GLY A 3 -3.359 -1.410 -1.274 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.195 0.940 -3.096 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.825 0.913 -1.461 1.00 1.00 H new ATOM 36 N PHE A 4 -1.155 0.299 -0.580 1.00 1.00 N ATOM 37 CA PHE A 4 0.168 0.683 -0.015 1.00 1.00 C ATOM 38 C PHE A 4 1.216 -0.381 -0.353 1.00 1.00 C ATOM 39 O PHE A 4 2.391 -0.095 -0.466 1.00 1.00 O ATOM 40 CB PHE A 4 -0.049 0.760 1.497 1.00 1.00 C ATOM 41 CG PHE A 4 -0.795 -0.468 1.960 1.00 1.00 C ATOM 42 CD1 PHE A 4 -0.102 -1.664 2.186 1.00 1.00 C ATOM 43 CD2 PHE A 4 -2.180 -0.413 2.156 1.00 1.00 C ATOM 44 CE1 PHE A 4 -0.795 -2.804 2.609 1.00 1.00 C ATOM 45 CE2 PHE A 4 -2.872 -1.553 2.580 1.00 1.00 C ATOM 46 CZ PHE A 4 -2.180 -2.749 2.806 1.00 1.00 C ATOM 0 H PHE A 4 -1.597 -0.508 -0.139 1.00 1.00 H new ATOM 0 HA PHE A 4 0.530 1.627 -0.421 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.910 0.831 2.010 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.613 1.658 1.749 1.00 1.00 H new ATOM 0 HD1 PHE A 4 0.966 -1.706 2.034 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -2.714 0.509 1.980 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -0.261 -3.726 2.784 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -3.940 -1.510 2.733 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.715 -3.629 3.132 1.00 1.00 H new ATOM 56 N MET A 5 0.799 -1.607 -0.514 1.00 1.00 N ATOM 57 CA MET A 5 1.770 -2.689 -0.844 1.00 1.00 C ATOM 58 C MET A 5 2.635 -2.278 -2.039 1.00 1.00 C ATOM 59 O MET A 5 2.256 -1.343 -2.727 1.00 1.00 O ATOM 60 CB MET A 5 0.908 -3.900 -1.196 1.00 1.00 C ATOM 61 CG MET A 5 0.526 -4.645 0.083 1.00 1.00 C ATOM 62 SD MET A 5 0.574 -6.429 -0.221 1.00 1.00 S ATOM 63 CE MET A 5 -0.026 -6.951 1.405 1.00 1.00 C ATOM 64 OXT MET A 5 3.661 -2.904 -2.245 1.00 1.00 O ATOM 0 H MET A 5 -0.173 -1.906 -0.431 1.00 1.00 H new ATOM 0 HA MET A 5 2.450 -2.900 -0.019 1.00 1.00 H new ATOM 0 HB2 MET A 5 0.010 -3.579 -1.724 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.452 -4.564 -1.867 1.00 1.00 H new ATOM 0 HG2 MET A 5 1.213 -4.384 0.888 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.471 -4.347 0.406 1.00 1.00 H new ATOM 0 HE1 MET A 5 -0.076 -8.039 1.442 1.00 1.00 H new ATOM 0 HE2 MET A 5 0.656 -6.593 2.177 1.00 1.00 H new ATOM 0 HE3 MET A 5 -1.019 -6.536 1.577 1.00 1.00 H new TER 74 MET A 5