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 -3.982 -6.553 0.028 1.00 1.00 N ATOM 2 CA TYR A 1 -4.245 -5.121 -0.301 1.00 1.00 C ATOM 3 C TYR A 1 -3.376 -4.683 -1.484 1.00 1.00 C ATOM 4 O TYR A 1 -2.405 -5.328 -1.826 1.00 1.00 O ATOM 5 CB TYR A 1 -3.862 -4.349 0.961 1.00 1.00 C ATOM 6 CG TYR A 1 -5.069 -3.608 1.484 1.00 1.00 C ATOM 7 CD1 TYR A 1 -5.481 -2.419 0.870 1.00 1.00 C ATOM 8 CD2 TYR A 1 -5.776 -4.110 2.584 1.00 1.00 C ATOM 9 CE1 TYR A 1 -6.600 -1.733 1.355 1.00 1.00 C ATOM 10 CE2 TYR A 1 -6.896 -3.423 3.069 1.00 1.00 C ATOM 11 CZ TYR A 1 -7.307 -2.235 2.454 1.00 1.00 C ATOM 12 OH TYR A 1 -8.410 -1.557 2.933 1.00 1.00 O ATOM 0 H1 TYR A 1 -4.577 -6.839 0.832 1.00 1.00 H new ATOM 0 H2 TYR A 1 -4.206 -7.145 -0.797 1.00 1.00 H new ATOM 0 H3 TYR A 1 -2.980 -6.673 0.279 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.282 -4.945 -0.587 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -3.486 -5.035 1.720 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -3.058 -3.647 0.741 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -4.935 -2.031 0.022 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -5.458 -5.027 3.058 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -6.918 -0.816 0.881 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -7.442 -3.810 3.917 1.00 1.00 H new ATOM 0 HH TYR A 1 -8.785 -2.041 3.698 1.00 1.00 H new ATOM 22 N GLY A 2 -3.720 -3.592 -2.112 1.00 1.00 N ATOM 23 CA GLY A 2 -2.916 -3.116 -3.271 1.00 1.00 C ATOM 24 C GLY A 2 -2.910 -1.586 -3.299 1.00 1.00 C ATOM 25 O GLY A 2 -2.809 -0.977 -4.345 1.00 1.00 O ATOM 0 H GLY A 2 -4.523 -3.010 -1.872 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.896 -3.492 -3.198 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -3.333 -3.505 -4.200 1.00 1.00 H new ATOM 29 N GLY A 3 -3.019 -0.960 -2.159 1.00 1.00 N ATOM 30 CA GLY A 3 -3.019 0.529 -2.124 1.00 1.00 C ATOM 31 C GLY A 3 -1.703 1.029 -1.524 1.00 1.00 C ATOM 32 O GLY A 3 -1.227 2.098 -1.851 1.00 1.00 O ATOM 0 H GLY A 3 -3.108 -1.416 -1.251 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.145 0.926 -3.131 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.860 0.889 -1.532 1.00 1.00 H new ATOM 36 N PHE A 4 -1.109 0.263 -0.649 1.00 1.00 N ATOM 37 CA PHE A 4 0.173 0.693 -0.031 1.00 1.00 C ATOM 38 C PHE A 4 1.249 -0.378 -0.237 1.00 1.00 C ATOM 39 O PHE A 4 2.417 -0.079 -0.383 1.00 1.00 O ATOM 40 CB PHE A 4 -0.139 0.860 1.456 1.00 1.00 C ATOM 41 CG PHE A 4 -0.890 -0.352 1.951 1.00 1.00 C ATOM 42 CD1 PHE A 4 -0.197 -1.531 2.249 1.00 1.00 C ATOM 43 CD2 PHE A 4 -2.280 -0.299 2.110 1.00 1.00 C ATOM 44 CE1 PHE A 4 -0.893 -2.657 2.706 1.00 1.00 C ATOM 45 CE2 PHE A 4 -2.977 -1.424 2.567 1.00 1.00 C ATOM 46 CZ PHE A 4 -2.282 -2.603 2.865 1.00 1.00 C ATOM 0 H PHE A 4 -1.459 -0.643 -0.337 1.00 1.00 H new ATOM 0 HA PHE A 4 0.554 1.613 -0.474 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.785 0.984 2.021 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.733 1.760 1.615 1.00 1.00 H new ATOM 0 HD1 PHE A 4 0.875 -1.572 2.126 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -2.815 0.610 1.880 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -0.358 -3.567 2.936 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -4.049 -1.383 2.690 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.819 -3.471 3.218 1.00 1.00 H new ATOM 56 N MET A 5 0.862 -1.624 -0.250 1.00 1.00 N ATOM 57 CA MET A 5 1.863 -2.712 -0.447 1.00 1.00 C ATOM 58 C MET A 5 2.813 -2.355 -1.592 1.00 1.00 C ATOM 59 O MET A 5 2.469 -2.632 -2.729 1.00 1.00 O ATOM 60 CB MET A 5 1.038 -3.950 -0.799 1.00 1.00 C ATOM 61 CG MET A 5 0.367 -4.494 0.464 1.00 1.00 C ATOM 62 SD MET A 5 0.817 -6.233 0.686 1.00 1.00 S ATOM 63 CE MET A 5 2.351 -5.955 1.604 1.00 1.00 C ATOM 64 OXT MET A 5 3.870 -1.813 -1.312 1.00 1.00 O ATOM 0 H MET A 5 -0.102 -1.936 -0.133 1.00 1.00 H new ATOM 0 HA MET A 5 2.479 -2.872 0.438 1.00 1.00 H new ATOM 0 HB2 MET A 5 0.284 -3.697 -1.544 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.679 -4.713 -1.240 1.00 1.00 H new ATOM 0 HG2 MET A 5 0.678 -3.913 1.333 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.716 -4.395 0.385 1.00 1.00 H new ATOM 0 HE1 MET A 5 2.807 -6.914 1.850 1.00 1.00 H new ATOM 0 HE2 MET A 5 3.040 -5.372 0.993 1.00 1.00 H new ATOM 0 HE3 MET A 5 2.132 -5.411 2.523 1.00 1.00 H new TER 74 MET A 5