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+ -122:sc= 0.0902 (180deg=-0.0181) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 151:sc= 0 (180deg=-0.251) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.498 4.174 2.319 1.00 0.00 N ATOM 2 CA TYR A 1 0.762 3.648 1.139 1.00 0.00 C ATOM 3 C TYR A 1 1.630 3.679 -0.114 1.00 0.00 C ATOM 4 O TYR A 1 2.755 4.183 -0.093 1.00 0.00 O ATOM 5 CB TYR A 1 -0.490 4.501 0.928 1.00 0.00 C ATOM 6 CG TYR A 1 -1.560 3.819 0.106 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.353 2.818 0.652 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.772 4.175 -1.220 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.327 2.191 -0.100 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.743 3.553 -1.979 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.519 2.562 -1.415 1.00 0.00 C ATOM 12 OH TYR A 1 -4.488 1.939 -2.168 1.00 0.00 O ATOM 0 H1 TYR A 1 1.526 3.448 3.063 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.469 4.422 2.040 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.015 5.021 2.680 1.00 0.00 H new ATOM 0 HA TYR A 1 0.488 2.609 1.324 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.906 4.767 1.900 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.206 5.432 0.437 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.206 2.525 1.681 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.167 4.951 -1.665 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.935 1.414 0.339 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.894 3.841 -3.009 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.494 2.318 -3.072 1.00 0.00 H new ATOM 24 N GLY A 2 1.098 3.142 -1.205 1.00 0.00 N ATOM 25 CA GLY A 2 1.825 3.117 -2.456 1.00 0.00 C ATOM 26 C GLY A 2 1.442 1.940 -3.331 1.00 0.00 C ATOM 27 O GLY A 2 1.582 1.996 -4.554 1.00 0.00 O ATOM 0 H GLY A 2 0.170 2.721 -1.243 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.639 4.044 -2.999 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.895 3.078 -2.249 1.00 0.00 H new ATOM 31 N GLY A 3 0.955 0.872 -2.708 1.00 0.00 N ATOM 32 CA GLY A 3 0.555 -0.306 -3.458 1.00 0.00 C ATOM 33 C GLY A 3 1.293 -1.555 -3.018 1.00 0.00 C ATOM 34 O GLY A 3 1.650 -2.396 -3.843 1.00 0.00 O ATOM 0 H GLY A 3 0.830 0.800 -1.698 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.517 -0.461 -3.339 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.737 -0.136 -4.519 1.00 0.00 H new ATOM 38 N PHE A 4 1.516 -1.679 -1.715 1.00 0.00 N ATOM 39 CA PHE A 4 2.210 -2.837 -1.165 1.00 0.00 C ATOM 40 C PHE A 4 1.219 -3.924 -0.773 1.00 0.00 C ATOM 41 O PHE A 4 1.473 -5.113 -0.964 1.00 0.00 O ATOM 42 CB PHE A 4 3.043 -2.432 0.052 1.00 0.00 C ATOM 43 CG PHE A 4 2.322 -1.519 1.002 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.366 -2.018 1.873 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.600 -0.162 1.024 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.702 -1.180 2.748 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.938 0.681 1.897 1.00 0.00 C ATOM 48 CZ PHE A 4 0.988 0.171 2.761 1.00 0.00 C ATOM 0 H PHE A 4 1.226 -0.992 -1.019 1.00 0.00 H new ATOM 0 HA PHE A 4 2.874 -3.230 -1.935 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.348 -3.331 0.588 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.954 -1.940 -0.290 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.138 -3.074 1.868 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.342 0.242 0.352 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.041 -1.581 3.422 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.163 1.737 1.904 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.470 0.827 3.445 1.00 0.00 H new ATOM 58 N MET A 5 0.086 -3.505 -0.221 1.00 0.00 N ATOM 59 CA MET A 5 -0.951 -4.437 0.203 1.00 0.00 C ATOM 60 C MET A 5 -1.998 -4.621 -0.891 1.00 0.00 C ATOM 61 O MET A 5 -3.130 -5.034 -0.563 1.00 0.00 O ATOM 62 CB MET A 5 -1.620 -3.938 1.485 1.00 0.00 C ATOM 63 CG MET A 5 -2.223 -2.548 1.356 1.00 0.00 C ATOM 64 SD MET A 5 -3.656 -2.311 2.423 1.00 0.00 S ATOM 65 CE MET A 5 -3.626 -0.533 2.641 1.00 0.00 C ATOM 66 OXT MET A 5 -1.678 -4.349 -2.068 1.00 0.00 O ATOM 0 H MET A 5 -0.138 -2.524 -0.057 1.00 0.00 H new ATOM 0 HA MET A 5 -0.481 -5.401 0.397 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.403 -4.639 1.773 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.885 -3.933 2.290 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.466 -1.803 1.601 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.514 -2.377 0.320 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.640 -0.169 2.805 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.007 -0.282 3.503 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.212 -0.064 1.748 1.00 0.00 H new TER 76 MET A 5