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+ -127:sc= 0.0359 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -164:sc= 0 (180deg=-0.024) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.070 3.778 0.893 1.00 0.00 N ATOM 2 CA TYR A 1 1.749 3.474 0.282 1.00 0.00 C ATOM 3 C TYR A 1 1.855 3.378 -1.237 1.00 0.00 C ATOM 4 O TYR A 1 2.876 3.732 -1.823 1.00 0.00 O ATOM 5 CB TYR A 1 0.766 4.579 0.670 1.00 0.00 C ATOM 6 CG TYR A 1 -0.651 4.090 0.881 1.00 0.00 C ATOM 7 CD1 TYR A 1 -1.063 3.604 2.115 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.577 4.120 -0.155 1.00 0.00 C ATOM 9 CE1 TYR A 1 -2.357 3.159 2.311 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.873 3.679 0.033 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.258 3.199 1.267 1.00 0.00 C ATOM 12 OH TYR A 1 -4.547 2.759 1.459 1.00 0.00 O ATOM 0 H1 TYR A 1 3.281 3.076 1.630 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.807 3.743 0.161 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.047 4.728 1.316 1.00 0.00 H new ATOM 0 HA TYR A 1 1.398 2.510 0.651 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.115 5.058 1.585 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.765 5.342 -0.109 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -0.361 3.573 2.935 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.279 4.494 -1.123 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -2.661 2.782 3.276 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.581 3.710 -0.782 1.00 0.00 H new ATOM 0 HH TYR A 1 -5.053 2.856 0.625 1.00 0.00 H new ATOM 24 N GLY A 2 0.787 2.900 -1.866 1.00 0.00 N ATOM 25 CA GLY A 2 0.772 2.769 -3.310 1.00 0.00 C ATOM 26 C GLY A 2 1.298 1.427 -3.782 1.00 0.00 C ATOM 27 O GLY A 2 2.283 1.362 -4.518 1.00 0.00 O ATOM 0 H GLY A 2 -0.070 2.601 -1.400 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.247 2.903 -3.672 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.373 3.565 -3.749 1.00 0.00 H new ATOM 31 N GLY A 3 0.638 0.354 -3.360 1.00 0.00 N ATOM 32 CA GLY A 3 1.055 -0.978 -3.755 1.00 0.00 C ATOM 33 C GLY A 3 1.862 -1.679 -2.682 1.00 0.00 C ATOM 34 O GLY A 3 2.858 -2.340 -2.973 1.00 0.00 O ATOM 0 H GLY A 3 -0.179 0.383 -2.751 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.174 -1.575 -3.990 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.649 -0.913 -4.667 1.00 0.00 H new ATOM 38 N PHE A 4 1.422 -1.538 -1.440 1.00 0.00 N ATOM 39 CA PHE A 4 2.094 -2.167 -0.311 1.00 0.00 C ATOM 40 C PHE A 4 1.388 -3.459 0.070 1.00 0.00 C ATOM 41 O PHE A 4 2.023 -4.459 0.404 1.00 0.00 O ATOM 42 CB PHE A 4 2.113 -1.221 0.889 1.00 0.00 C ATOM 43 CG PHE A 4 0.754 -0.708 1.269 1.00 0.00 C ATOM 44 CD1 PHE A 4 0.200 0.375 0.608 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.030 -1.312 2.284 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.050 0.847 0.951 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.222 -0.843 2.632 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.764 0.238 1.964 1.00 0.00 C ATOM 0 H PHE A 4 0.599 -0.991 -1.187 1.00 0.00 H new ATOM 0 HA PHE A 4 3.119 -2.393 -0.604 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.549 -1.739 1.743 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.762 -0.375 0.664 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.753 0.856 -0.185 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.449 -2.158 2.809 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.470 1.693 0.427 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.777 -1.321 3.426 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.743 0.606 2.233 1.00 0.00 H new ATOM 58 N MET A 5 0.063 -3.421 0.018 1.00 0.00 N ATOM 59 CA MET A 5 -0.755 -4.577 0.356 1.00 0.00 C ATOM 60 C MET A 5 -1.027 -5.435 -0.876 1.00 0.00 C ATOM 61 O MET A 5 -0.215 -5.383 -1.824 1.00 0.00 O ATOM 62 CB MET A 5 -2.076 -4.131 0.993 1.00 0.00 C ATOM 63 CG MET A 5 -2.684 -2.877 0.374 1.00 0.00 C ATOM 64 SD MET A 5 -2.924 -3.016 -1.408 1.00 0.00 S ATOM 65 CE MET A 5 -2.488 -1.361 -1.938 1.00 0.00 C ATOM 66 OXT MET A 5 -2.049 -6.153 -0.882 1.00 0.00 O ATOM 0 H MET A 5 -0.470 -2.596 -0.257 1.00 0.00 H new ATOM 0 HA MET A 5 -0.203 -5.180 1.077 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.796 -4.946 0.914 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.911 -3.953 2.056 1.00 0.00 H new ATOM 0 HG2 MET A 5 -3.643 -2.672 0.849 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.037 -2.025 0.583 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.849 -1.197 -2.953 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.945 -0.632 -1.268 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.404 -1.245 -1.916 1.00 0.00 H new TER 76 MET A 5