USER MOD reduce.3.24.130724 H: found=0, std=0, add=42, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 44 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 27:sc= 0.449 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 1.058 -1.349 1.630 1.00 0.81 N ATOM 22 CA CYS A 3 -0.267 -0.856 1.932 1.00 0.41 C ATOM 23 C CYS A 3 -0.293 0.566 2.503 1.00 0.35 C ATOM 24 O CYS A 3 -1.248 0.961 3.173 1.00 0.65 O ATOM 25 CB CYS A 3 -1.045 -1.885 2.752 1.00 0.37 C ATOM 26 SG CYS A 3 -1.394 -3.466 1.914 1.00 1.36 S ATOM 0 HA CYS A 3 -0.795 -0.739 0.986 1.00 0.41 H new ATOM 0 HB2 CYS A 3 -0.485 -2.094 3.663 1.00 0.37 H new ATOM 0 HB3 CYS A 3 -1.992 -1.439 3.055 1.00 0.37 H new ATOM 31 N TYR A 4 0.706 1.380 2.148 1.00 0.22 N ATOM 32 CA TYR A 4 0.940 2.679 2.735 1.00 0.32 C ATOM 33 C TYR A 4 0.192 3.690 1.883 1.00 0.29 C ATOM 34 O TYR A 4 0.748 4.418 1.068 1.00 0.54 O ATOM 35 CB TYR A 4 2.442 2.950 2.847 1.00 0.49 C ATOM 36 CG TYR A 4 2.732 4.069 3.820 1.00 0.60 C ATOM 37 CD1 TYR A 4 2.766 3.794 5.200 1.00 2.00 C ATOM 38 CD2 TYR A 4 2.904 5.386 3.360 1.00 1.92 C ATOM 39 CE1 TYR A 4 2.981 4.830 6.125 1.00 2.11 C ATOM 40 CE2 TYR A 4 3.123 6.429 4.278 1.00 1.92 C ATOM 41 CZ TYR A 4 3.161 6.155 5.663 1.00 0.86 C ATOM 42 OH TYR A 4 3.362 7.175 6.543 1.00 1.00 O ATOM 0 H TYR A 4 1.384 1.137 1.426 1.00 0.22 H new ATOM 0 HA TYR A 4 0.566 2.744 3.757 1.00 0.32 H new ATOM 0 HB2 TYR A 4 2.953 2.043 3.171 1.00 0.49 H new ATOM 0 HB3 TYR A 4 2.840 3.207 1.866 1.00 0.49 H new ATOM 0 HD1 TYR A 4 2.626 2.782 5.550 1.00 2.00 H new ATOM 0 HD2 TYR A 4 2.868 5.597 2.301 1.00 1.92 H new ATOM 0 HE1 TYR A 4 3.009 4.616 7.183 1.00 2.11 H new ATOM 0 HE2 TYR A 4 3.262 7.440 3.924 1.00 1.92 H new ATOM 0 HH TYR A 4 3.467 8.016 6.051 1.00 1.00 H new ATOM 76 N LYS A 6 -3.117 2.180 0.860 1.00 0.29 N ATOM 77 CA LYS A 6 -3.722 1.096 0.092 1.00 0.34 C ATOM 78 C LYS A 6 -2.935 0.710 -1.165 1.00 0.34 C ATOM 79 O LYS A 6 -3.420 -0.082 -1.962 1.00 0.51 O ATOM 80 CB LYS A 6 -5.189 1.403 -0.244 1.00 0.39 C ATOM 81 CG LYS A 6 -6.006 1.883 0.960 1.00 0.40 C ATOM 82 CD LYS A 6 -5.670 1.109 2.241 1.00 0.58 C ATOM 83 CE LYS A 6 -6.777 1.322 3.273 1.00 0.62 C ATOM 84 NZ LYS A 6 -7.836 0.297 3.179 1.00 0.90 N ATOM 0 HA LYS A 6 -3.688 0.221 0.742 1.00 0.34 H new ATOM 0 HB2 LYS A 6 -5.223 2.165 -1.023 1.00 0.39 H new ATOM 0 HB3 LYS A 6 -5.654 0.507 -0.654 1.00 0.39 H new ATOM 0 HG2 LYS A 6 -5.821 2.945 1.121 1.00 0.40 H new ATOM 0 HG3 LYS A 6 -7.068 1.774 0.741 1.00 0.40 H new ATOM 0 HD2 LYS A 6 -5.565 0.047 2.019 1.00 0.58 H new ATOM 0 HD3 LYS A 6 -4.715 1.447 2.642 1.00 0.58 H new ATOM 0 HE2 LYS A 6 -6.346 1.305 4.274 1.00 0.62 H new ATOM 0 HE3 LYS A 6 -7.217 2.309 3.132 1.00 0.62 H new ATOM 0 HZ1 LYS A 6 -8.564 0.483 3.898 1.00 0.90 H new ATOM 0 HZ2 LYS A 6 -8.267 0.329 2.233 1.00 0.90 H new ATOM 0 HZ3 LYS A 6 -7.423 -0.644 3.339 1.00 0.90 H new ATOM 98 N THR A 7 -1.699 1.192 -1.319 1.00 0.19 N ATOM 99 CA THR A 7 -0.854 0.869 -2.469 1.00 0.15 C ATOM 100 C THR A 7 -0.581 -0.623 -2.632 1.00 0.19 C ATOM 101 O THR A 7 -0.319 -1.050 -3.749 1.00 0.44 O ATOM 102 CB THR A 7 0.446 1.665 -2.371 1.00 0.18 C ATOM 103 OG1 THR A 7 1.194 1.576 -3.564 1.00 0.24 O ATOM 104 CG2 THR A 7 1.247 1.145 -1.188 1.00 0.22 C ATOM 0 H THR A 7 -1.256 1.819 -0.647 1.00 0.19 H new ATOM 0 HA THR A 7 -1.401 1.154 -3.368 1.00 0.15 H new ATOM 0 HB THR A 7 0.212 2.719 -2.221 1.00 0.18 H new ATOM 0 HG1 THR A 7 2.019 2.096 -3.472 1.00 0.24 H new ATOM 0 HG21 THR A 7 2.179 1.704 -1.105 1.00 0.22 H new ATOM 0 HG22 THR A 7 0.667 1.269 -0.273 1.00 0.22 H new ATOM 0 HG23 THR A 7 1.470 0.088 -1.336 1.00 0.22 H new ATOM 112 N CYS A 8 -0.551 -1.346 -1.509 1.00 0.19 N ATOM 113 CA CYS A 8 -0.247 -2.759 -1.335 1.00 0.20 C ATOM 114 C CYS A 8 0.639 -3.284 -2.454 1.00 0.19 C ATOM 115 O CYS A 8 0.199 -4.045 -3.311 1.00 0.24 O ATOM 116 CB CYS A 8 -1.546 -3.519 -1.196 1.00 0.26 C ATOM 117 SG CYS A 8 -2.544 -3.056 0.262 1.00 0.35 S ATOM 0 H CYS A 8 -0.761 -0.907 -0.613 1.00 0.19 H new ATOM 0 HA CYS A 8 0.333 -2.905 -0.424 1.00 0.20 H new ATOM 0 HB2 CYS A 8 -2.143 -3.360 -2.094 1.00 0.26 H new ATOM 0 HB3 CYS A 8 -1.325 -4.585 -1.145 1.00 0.26 H new ATOM 122 N THR A 9 1.872 -2.788 -2.425 1.00 0.19 N ATOM 123 CA THR A 9 2.834 -2.889 -3.497 1.00 0.20 C ATOM 124 C THR A 9 3.169 -4.339 -3.827 1.00 0.57 C ATOM 125 O THR A 9 3.227 -4.661 -5.030 1.00 1.73 O ATOM 126 CB THR A 9 4.080 -2.130 -3.050 1.00 0.73 C ATOM 127 OG1 THR A 9 4.562 -2.673 -1.843 1.00 1.61 O ATOM 128 CG2 THR A 9 3.809 -0.655 -2.762 1.00 0.33 C ATOM 129 OXT THR A 9 3.462 -5.062 -2.850 1.00 1.36 O ATOM 0 H THR A 9 2.235 -2.285 -1.616 1.00 0.19 H new ATOM 0 HA THR A 9 2.421 -2.461 -4.410 1.00 0.20 H new ATOM 0 HB THR A 9 4.791 -2.221 -3.871 1.00 0.73 H new ATOM 0 HG1 THR A 9 4.304 -3.616 -1.783 1.00 1.61 H new ATOM 0 HG21 THR A 9 4.733 -0.170 -2.449 1.00 0.33 H new ATOM 0 HG22 THR A 9 3.433 -0.171 -3.663 1.00 0.33 H new ATOM 0 HG23 THR A 9 3.067 -0.570 -1.968 1.00 0.33 H new