USER MOD reduce.3.24.130724 H: found=0, std=0, add=42, rem=0, adj=4 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0409) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0382 USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 2 -2.844 -2.787 1.148 1.00 0.33 N ATOM 24 CA CYS A 2 -2.367 -1.452 0.842 1.00 0.29 C ATOM 25 C CYS A 2 -2.536 -1.219 -0.661 1.00 0.27 C ATOM 26 O CYS A 2 -1.860 -1.866 -1.456 1.00 0.33 O ATOM 27 CB CYS A 2 -0.899 -1.273 1.252 1.00 0.68 C ATOM 28 SG CYS A 2 0.040 -2.605 2.027 1.00 1.42 S ATOM 0 HA CYS A 2 -2.947 -0.722 1.407 1.00 0.29 H new ATOM 0 HB2 CYS A 2 -0.354 -0.984 0.354 1.00 0.68 H new ATOM 0 HB3 CYS A 2 -0.863 -0.424 1.934 1.00 0.68 H new ATOM 33 N TYR A 3 -3.442 -0.328 -1.067 1.00 0.37 N ATOM 34 CA TYR A 3 -3.713 -0.080 -2.477 1.00 0.35 C ATOM 35 C TYR A 3 -2.866 1.101 -2.951 1.00 0.34 C ATOM 36 O TYR A 3 -3.353 2.210 -3.154 1.00 0.47 O ATOM 37 CB TYR A 3 -5.221 0.139 -2.658 1.00 0.43 C ATOM 38 CG TYR A 3 -5.691 0.073 -4.096 1.00 0.45 C ATOM 39 CD1 TYR A 3 -6.026 -1.170 -4.665 1.00 1.57 C ATOM 40 CD2 TYR A 3 -5.814 1.249 -4.857 1.00 1.80 C ATOM 41 CE1 TYR A 3 -6.499 -1.240 -5.987 1.00 1.70 C ATOM 42 CE2 TYR A 3 -6.283 1.186 -6.180 1.00 1.79 C ATOM 43 CZ TYR A 3 -6.635 -0.057 -6.750 1.00 0.77 C ATOM 44 OH TYR A 3 -7.106 -0.101 -8.028 1.00 0.96 O ATOM 0 H TYR A 3 -4.003 0.237 -0.430 1.00 0.37 H new ATOM 0 HA TYR A 3 -3.435 -0.934 -3.095 1.00 0.35 H new ATOM 0 HB2 TYR A 3 -5.758 -0.611 -2.078 1.00 0.43 H new ATOM 0 HB3 TYR A 3 -5.487 1.112 -2.245 1.00 0.43 H new ATOM 0 HD1 TYR A 3 -5.919 -2.074 -4.084 1.00 1.57 H new ATOM 0 HD2 TYR A 3 -5.548 2.202 -4.424 1.00 1.80 H new ATOM 0 HE1 TYR A 3 -6.758 -2.195 -6.419 1.00 1.70 H new ATOM 0 HE2 TYR A 3 -6.375 2.091 -6.763 1.00 1.79 H new ATOM 0 HH TYR A 3 -7.133 0.806 -8.398 1.00 0.96 H new ATOM 78 N LYS A 5 1.609 2.561 -2.618 1.00 0.27 N ATOM 79 CA LYS A 5 2.827 2.506 -1.800 1.00 0.21 C ATOM 80 C LYS A 5 2.572 2.793 -0.315 1.00 0.14 C ATOM 81 O LYS A 5 3.446 3.227 0.424 1.00 0.43 O ATOM 82 CB LYS A 5 3.889 3.462 -2.374 1.00 0.34 C ATOM 83 CG LYS A 5 3.373 4.855 -2.772 1.00 0.93 C ATOM 84 CD LYS A 5 2.512 5.582 -1.729 1.00 0.38 C ATOM 85 CE LYS A 5 1.722 6.710 -2.390 1.00 0.69 C ATOM 86 NZ LYS A 5 2.603 7.725 -3.004 1.00 0.93 N ATOM 0 HA LYS A 5 3.198 1.482 -1.846 1.00 0.21 H new ATOM 0 HB2 LYS A 5 4.682 3.584 -1.636 1.00 0.34 H new ATOM 0 HB3 LYS A 5 4.339 2.995 -3.250 1.00 0.34 H new ATOM 0 HG2 LYS A 5 4.232 5.484 -3.006 1.00 0.93 H new ATOM 0 HG3 LYS A 5 2.791 4.756 -3.688 1.00 0.93 H new ATOM 0 HD2 LYS A 5 1.828 4.877 -1.257 1.00 0.38 H new ATOM 0 HD3 LYS A 5 3.147 5.986 -0.941 1.00 0.38 H new ATOM 0 HE2 LYS A 5 1.065 6.292 -3.153 1.00 0.69 H new ATOM 0 HE3 LYS A 5 1.084 7.188 -1.647 1.00 0.69 H new ATOM 0 HZ1 LYS A 5 2.030 8.527 -3.335 1.00 0.93 H new ATOM 0 HZ2 LYS A 5 3.292 8.058 -2.300 1.00 0.93 H new ATOM 0 HZ3 LYS A 5 3.108 7.304 -3.810 1.00 0.93 H new ATOM 100 N THR A 6 1.329 2.656 0.125 1.00 0.12 N ATOM 101 CA THR A 6 0.893 2.976 1.464 1.00 0.15 C ATOM 102 C THR A 6 1.444 1.977 2.478 1.00 0.29 C ATOM 103 O THR A 6 1.639 2.345 3.633 1.00 0.44 O ATOM 104 CB THR A 6 -0.636 3.009 1.467 1.00 0.34 C ATOM 105 OG1 THR A 6 -1.185 3.123 2.766 1.00 0.37 O ATOM 106 CG2 THR A 6 -1.224 1.796 0.738 1.00 0.64 C ATOM 0 H THR A 6 0.575 2.306 -0.466 1.00 0.12 H new ATOM 0 HA THR A 6 1.278 3.951 1.762 1.00 0.15 H new ATOM 0 HB THR A 6 -0.917 3.912 0.924 1.00 0.34 H new ATOM 0 HG1 THR A 6 -2.163 3.141 2.707 1.00 0.37 H new ATOM 0 HG21 THR A 6 -2.312 1.851 0.759 1.00 0.64 H new ATOM 0 HG22 THR A 6 -0.881 1.792 -0.297 1.00 0.64 H new ATOM 0 HG23 THR A 6 -0.898 0.881 1.232 1.00 0.64 H new ATOM 114 N CYS A 7 1.644 0.718 2.085 1.00 0.39 N ATOM 115 CA CYS A 7 2.494 -0.186 2.845 1.00 0.52 C ATOM 116 C CYS A 7 3.169 -1.149 1.882 1.00 0.68 C ATOM 117 O CYS A 7 3.323 -2.337 2.156 1.00 0.98 O ATOM 118 CB CYS A 7 1.772 -0.845 4.034 1.00 0.53 C ATOM 119 SG CYS A 7 0.265 -1.874 3.913 1.00 1.31 S ATOM 0 H CYS A 7 1.229 0.307 1.249 1.00 0.39 H new ATOM 0 HA CYS A 7 3.281 0.383 3.340 1.00 0.52 H new ATOM 0 HB2 CYS A 7 2.518 -1.466 4.529 1.00 0.53 H new ATOM 0 HB3 CYS A 7 1.526 -0.035 4.720 1.00 0.53 H new ATOM 124 N THR A 8 3.566 -0.590 0.740 1.00 0.44 N ATOM 125 CA THR A 8 4.260 -1.276 -0.334 1.00 0.34 C ATOM 126 C THR A 8 5.299 -0.319 -0.909 1.00 0.39 C ATOM 127 O THR A 8 5.884 -0.683 -1.952 1.00 1.54 O ATOM 128 CB THR A 8 3.269 -1.777 -1.406 1.00 0.22 C ATOM 129 OG1 THR A 8 3.196 -0.931 -2.535 1.00 0.26 O ATOM 130 CG2 THR A 8 1.851 -1.999 -0.887 1.00 0.42 C ATOM 131 OXT THR A 8 5.398 0.804 -0.366 1.00 1.80 O ATOM 0 H THR A 8 3.403 0.396 0.535 1.00 0.44 H new ATOM 0 HA THR A 8 4.763 -2.165 0.046 1.00 0.34 H new ATOM 0 HB THR A 8 3.688 -2.740 -1.697 1.00 0.22 H new ATOM 0 HG1 THR A 8 2.556 -1.299 -3.179 1.00 0.26 H new ATOM 0 HG21 THR A 8 1.217 -2.350 -1.701 1.00 0.42 H new ATOM 0 HG22 THR A 8 1.867 -2.744 -0.092 1.00 0.42 H new ATOM 0 HG23 THR A 8 1.455 -1.061 -0.497 1.00 0.42 H new