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= 0.0814 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 142:sc= -3.32! (180deg=-5!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.483 4.223 2.436 1.00 0.00 N ATOM 2 CA TYR A 1 0.718 3.681 1.284 1.00 0.00 C ATOM 3 C TYR A 1 1.574 3.638 0.023 1.00 0.00 C ATOM 4 O TYR A 1 2.715 4.099 0.015 1.00 0.00 O ATOM 5 CB TYR A 1 -0.509 4.566 1.052 1.00 0.00 C ATOM 6 CG TYR A 1 -1.600 3.893 0.251 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.410 2.919 0.820 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.816 4.232 -1.077 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.404 2.301 0.087 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.808 3.620 -1.818 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.599 2.654 -1.233 1.00 0.00 C ATOM 12 OH TYR A 1 -4.588 2.041 -1.966 1.00 0.00 O ATOM 0 H1 TYR A 1 1.495 3.523 3.205 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.459 4.428 2.139 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.032 5.098 2.771 1.00 0.00 H new ATOM 0 HA TYR A 1 0.411 2.660 1.511 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.914 4.871 2.017 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.199 5.474 0.535 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.260 2.640 1.853 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.198 4.987 -1.539 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.026 1.545 0.544 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.963 3.897 -2.850 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.594 2.404 -2.876 1.00 0.00 H new ATOM 24 N GLY A 2 1.010 3.081 -1.044 1.00 0.00 N ATOM 25 CA GLY A 2 1.721 2.986 -2.300 1.00 0.00 C ATOM 26 C GLY A 2 1.263 1.811 -3.140 1.00 0.00 C ATOM 27 O GLY A 2 1.412 1.819 -4.363 1.00 0.00 O ATOM 0 H GLY A 2 0.067 2.692 -1.058 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.580 3.908 -2.864 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.789 2.893 -2.103 1.00 0.00 H new ATOM 31 N GLY A 3 0.699 0.799 -2.488 1.00 0.00 N ATOM 32 CA GLY A 3 0.221 -0.370 -3.204 1.00 0.00 C ATOM 33 C GLY A 3 0.897 -1.653 -2.760 1.00 0.00 C ATOM 34 O GLY A 3 0.980 -2.612 -3.526 1.00 0.00 O ATOM 0 H GLY A 3 0.564 0.767 -1.477 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.855 -0.464 -3.059 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.387 -0.229 -4.272 1.00 0.00 H new ATOM 38 N PHE A 4 1.379 -1.676 -1.520 1.00 0.00 N ATOM 39 CA PHE A 4 2.045 -2.860 -0.988 1.00 0.00 C ATOM 40 C PHE A 4 1.031 -3.947 -0.652 1.00 0.00 C ATOM 41 O PHE A 4 1.314 -5.139 -0.780 1.00 0.00 O ATOM 42 CB PHE A 4 2.874 -2.520 0.255 1.00 0.00 C ATOM 43 CG PHE A 4 2.302 -1.423 1.111 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.383 -1.713 2.105 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.691 -0.107 0.924 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.859 -0.709 2.897 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.171 0.901 1.713 1.00 0.00 C ATOM 48 CZ PHE A 4 1.254 0.600 2.701 1.00 0.00 C ATOM 0 H PHE A 4 1.321 -0.893 -0.869 1.00 0.00 H new ATOM 0 HA PHE A 4 2.718 -3.231 -1.761 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.979 -3.419 0.862 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.876 -2.230 -0.061 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.072 -2.735 2.263 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.408 0.134 0.153 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.142 -0.948 3.668 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.481 1.924 1.557 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.847 1.386 3.319 1.00 0.00 H new ATOM 58 N MET A 5 -0.152 -3.527 -0.220 1.00 0.00 N ATOM 59 CA MET A 5 -1.214 -4.463 0.136 1.00 0.00 C ATOM 60 C MET A 5 -1.724 -5.198 -1.099 1.00 0.00 C ATOM 61 O MET A 5 -2.550 -4.616 -1.834 1.00 0.00 O ATOM 62 CB MET A 5 -2.374 -3.728 0.812 1.00 0.00 C ATOM 63 CG MET A 5 -1.933 -2.702 1.843 1.00 0.00 C ATOM 64 SD MET A 5 -2.636 -1.068 1.549 1.00 0.00 S ATOM 65 CE MET A 5 -2.009 -0.719 -0.093 1.00 0.00 C ATOM 66 OXT MET A 5 -1.293 -6.349 -1.324 1.00 0.00 O ATOM 0 H MET A 5 -0.401 -2.544 -0.107 1.00 0.00 H new ATOM 0 HA MET A 5 -0.799 -5.191 0.833 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.970 -3.229 0.048 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.023 -4.459 1.295 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.224 -3.044 2.836 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.845 -2.631 1.836 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.772 -0.198 -0.671 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.120 -0.092 -0.018 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.752 -1.654 -0.591 1.00 0.00 H new TER 76 MET A 5