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+ -121:sc= 0.0355 (180deg=-0.307) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 168:sc= -0.0023 (180deg=-0.245) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.498 4.083 2.334 1.00 0.00 N ATOM 2 CA TYR A 1 0.732 3.615 1.148 1.00 0.00 C ATOM 3 C TYR A 1 1.599 3.622 -0.107 1.00 0.00 C ATOM 4 O TYR A 1 2.749 4.062 -0.080 1.00 0.00 O ATOM 5 CB TYR A 1 -0.477 4.531 0.955 1.00 0.00 C ATOM 6 CG TYR A 1 -1.582 3.915 0.127 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.408 2.931 0.654 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.795 4.319 -1.185 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.416 2.366 -0.106 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.799 3.758 -1.951 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.606 2.782 -1.406 1.00 0.00 C ATOM 12 OH TYR A 1 -4.608 2.221 -2.166 1.00 0.00 O ATOM 0 H1 TYR A 1 1.505 3.338 3.059 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.475 4.301 2.052 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.050 4.938 2.721 1.00 0.00 H new ATOM 0 HA TYR A 1 0.405 2.589 1.317 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.876 4.802 1.933 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.149 5.454 0.477 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.261 2.602 1.672 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.165 5.085 -1.614 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.051 1.602 0.317 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.951 4.082 -2.970 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.608 2.626 -3.058 1.00 0.00 H new ATOM 24 N GLY A 2 1.035 3.136 -1.206 1.00 0.00 N ATOM 25 CA GLY A 2 1.758 3.094 -2.460 1.00 0.00 C ATOM 26 C GLY A 2 1.359 1.911 -3.319 1.00 0.00 C ATOM 27 O GLY A 2 1.488 1.953 -4.543 1.00 0.00 O ATOM 0 H GLY A 2 0.084 2.769 -1.249 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.577 4.017 -3.011 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.828 3.048 -2.258 1.00 0.00 H new ATOM 31 N GLY A 3 0.868 0.854 -2.679 1.00 0.00 N ATOM 32 CA GLY A 3 0.451 -0.329 -3.408 1.00 0.00 C ATOM 33 C GLY A 3 1.196 -1.575 -2.974 1.00 0.00 C ATOM 34 O GLY A 3 1.517 -2.433 -3.796 1.00 0.00 O ATOM 0 H GLY A 3 0.752 0.796 -1.667 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.619 -0.481 -3.264 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.610 -0.169 -4.474 1.00 0.00 H new ATOM 38 N PHE A 4 1.468 -1.677 -1.678 1.00 0.00 N ATOM 39 CA PHE A 4 2.175 -2.831 -1.136 1.00 0.00 C ATOM 40 C PHE A 4 1.192 -3.915 -0.714 1.00 0.00 C ATOM 41 O PHE A 4 1.439 -5.105 -0.912 1.00 0.00 O ATOM 42 CB PHE A 4 3.037 -2.419 0.059 1.00 0.00 C ATOM 43 CG PHE A 4 2.338 -1.508 1.028 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.417 -2.012 1.932 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.603 -0.148 1.034 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.774 -1.176 2.825 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.964 0.693 1.924 1.00 0.00 C ATOM 48 CZ PHE A 4 1.048 0.178 2.822 1.00 0.00 C ATOM 0 H PHE A 4 1.210 -0.975 -0.984 1.00 0.00 H new ATOM 0 HA PHE A 4 2.821 -3.229 -1.918 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.361 -3.316 0.587 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.936 -1.923 -0.308 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.199 -3.070 1.939 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.318 0.259 0.334 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.058 -1.581 3.525 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.180 1.751 1.918 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.548 0.833 3.520 1.00 0.00 H new ATOM 58 N MET A 5 0.076 -3.493 -0.133 1.00 0.00 N ATOM 59 CA MET A 5 -0.952 -4.423 0.319 1.00 0.00 C ATOM 60 C MET A 5 -1.747 -4.971 -0.861 1.00 0.00 C ATOM 61 O MET A 5 -1.395 -4.644 -2.013 1.00 0.00 O ATOM 62 CB MET A 5 -1.895 -3.734 1.307 1.00 0.00 C ATOM 63 CG MET A 5 -2.590 -2.510 0.733 1.00 0.00 C ATOM 64 SD MET A 5 -3.764 -1.773 1.886 1.00 0.00 S ATOM 65 CE MET A 5 -2.658 -0.857 2.956 1.00 0.00 C ATOM 66 OXT MET A 5 -2.715 -5.725 -0.623 1.00 0.00 O ATOM 0 H MET A 5 -0.141 -2.511 0.037 1.00 0.00 H new ATOM 0 HA MET A 5 -0.458 -5.256 0.819 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.649 -4.449 1.635 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.329 -3.439 2.191 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.841 -1.767 0.459 1.00 0.00 H new ATOM 0 HG3 MET A 5 -3.112 -2.789 -0.182 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.237 -0.181 3.585 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.103 -1.552 3.586 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.960 -0.280 2.349 1.00 0.00 H new TER 76 MET A 5