USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=2 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+ -115:sc= 0.0833 (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 1.600 4.333 2.272 1.00 0.00 N ATOM 2 CA TYR A 1 0.826 3.785 1.127 1.00 0.00 C ATOM 3 C TYR A 1 1.681 3.719 -0.135 1.00 0.00 C ATOM 4 O TYR A 1 2.830 4.160 -0.143 1.00 0.00 O ATOM 5 CB TYR A 1 -0.391 4.680 0.890 1.00 0.00 C ATOM 6 CG TYR A 1 -1.489 4.020 0.086 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.303 3.045 0.651 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.708 4.370 -1.239 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.304 2.440 -0.084 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.706 3.769 -1.981 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.502 2.805 -1.399 1.00 0.00 C ATOM 12 OH TYR A 1 -4.497 2.204 -2.135 1.00 0.00 O ATOM 0 H1 TYR A 1 1.707 3.600 3.001 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.540 4.634 1.943 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.096 5.149 2.673 1.00 0.00 H new ATOM 0 HA TYR A 1 0.508 2.770 1.363 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.795 4.989 1.854 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.070 5.585 0.374 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.150 2.756 1.680 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.087 5.125 -1.698 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.929 1.685 0.369 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.862 4.053 -3.011 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.503 2.576 -3.042 1.00 0.00 H new ATOM 24 N GLY A 2 1.108 3.171 -1.200 1.00 0.00 N ATOM 25 CA GLY A 2 1.820 3.059 -2.454 1.00 0.00 C ATOM 26 C GLY A 2 1.371 1.867 -3.276 1.00 0.00 C ATOM 27 O GLY A 2 1.523 1.855 -4.498 1.00 0.00 O ATOM 0 H GLY A 2 0.158 2.801 -1.215 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.674 3.971 -3.033 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.888 2.976 -2.255 1.00 0.00 H new ATOM 31 N GLY A 3 0.815 0.861 -2.607 1.00 0.00 N ATOM 32 CA GLY A 3 0.350 -0.325 -3.304 1.00 0.00 C ATOM 33 C GLY A 3 1.119 -1.570 -2.908 1.00 0.00 C ATOM 34 O GLY A 3 1.409 -2.421 -3.749 1.00 0.00 O ATOM 0 H GLY A 3 0.678 0.846 -1.596 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.709 -0.474 -3.094 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.443 -0.171 -4.379 1.00 0.00 H new ATOM 38 N PHE A 4 1.448 -1.677 -1.625 1.00 0.00 N ATOM 39 CA PHE A 4 2.187 -2.830 -1.121 1.00 0.00 C ATOM 40 C PHE A 4 1.241 -3.970 -0.764 1.00 0.00 C ATOM 41 O PHE A 4 1.539 -5.139 -1.013 1.00 0.00 O ATOM 42 CB PHE A 4 3.024 -2.441 0.101 1.00 0.00 C ATOM 43 CG PHE A 4 2.328 -1.504 1.046 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.348 -1.968 1.910 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.654 -0.158 1.070 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.708 -1.106 2.780 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.017 0.709 1.937 1.00 0.00 C ATOM 48 CZ PHE A 4 1.042 0.234 2.793 1.00 0.00 C ATOM 0 H PHE A 4 1.215 -0.981 -0.916 1.00 0.00 H new ATOM 0 HA PHE A 4 2.855 -3.171 -1.912 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.301 -3.346 0.642 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.950 -1.977 -0.239 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.082 -3.015 1.903 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.415 0.218 0.403 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.053 -1.480 3.449 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.281 1.756 1.946 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.542 0.910 3.471 1.00 0.00 H new ATOM 58 N MET A 5 0.099 -3.625 -0.180 1.00 0.00 N ATOM 59 CA MET A 5 -0.891 -4.621 0.210 1.00 0.00 C ATOM 60 C MET A 5 -1.910 -4.841 -0.905 1.00 0.00 C ATOM 61 O MET A 5 -2.047 -5.996 -1.361 1.00 0.00 O ATOM 62 CB MET A 5 -1.606 -4.188 1.490 1.00 0.00 C ATOM 63 CG MET A 5 -2.090 -2.747 1.457 1.00 0.00 C ATOM 64 SD MET A 5 -3.774 -2.560 2.076 1.00 0.00 S ATOM 65 CE MET A 5 -3.933 -0.777 2.080 1.00 0.00 C ATOM 66 OXT MET A 5 -2.561 -3.857 -1.312 1.00 0.00 O ATOM 0 H MET A 5 -0.164 -2.663 0.034 1.00 0.00 H new ATOM 0 HA MET A 5 -0.370 -5.561 0.394 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.459 -4.845 1.661 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.930 -4.317 2.335 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.418 -2.129 2.053 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.041 -2.375 0.433 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.924 -0.501 2.439 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.176 -0.346 2.735 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.795 -0.397 1.068 1.00 0.00 H new TER 76 MET A 5