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+ -171:sc= 0 (180deg=-0.0742) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.188 USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 2 -3.448 -2.454 1.178 1.00 0.61 N ATOM 24 CA CYS A 2 -2.398 -1.531 0.781 1.00 0.27 C ATOM 25 C CYS A 2 -2.535 -1.341 -0.716 1.00 0.24 C ATOM 26 O CYS A 2 -1.754 -1.865 -1.502 1.00 0.27 O ATOM 27 CB CYS A 2 -0.979 -1.909 1.224 1.00 0.31 C ATOM 28 SG CYS A 2 -0.736 -1.832 3.024 1.00 0.56 S ATOM 0 HA CYS A 2 -2.538 -0.589 1.312 1.00 0.27 H new ATOM 0 HB2 CYS A 2 -0.756 -2.918 0.878 1.00 0.31 H new ATOM 0 HB3 CYS A 2 -0.266 -1.241 0.740 1.00 0.31 H new ATOM 33 N TYR A 3 -3.573 -0.595 -1.102 1.00 0.26 N ATOM 34 CA TYR A 3 -3.886 -0.296 -2.487 1.00 0.28 C ATOM 35 C TYR A 3 -3.050 0.908 -2.922 1.00 0.26 C ATOM 36 O TYR A 3 -3.556 1.975 -3.257 1.00 0.48 O ATOM 37 CB TYR A 3 -5.398 -0.066 -2.604 1.00 0.33 C ATOM 38 CG TYR A 3 -5.890 0.220 -4.008 1.00 0.52 C ATOM 39 CD1 TYR A 3 -5.753 -0.752 -5.016 1.00 1.44 C ATOM 40 CD2 TYR A 3 -6.485 1.460 -4.304 1.00 1.97 C ATOM 41 CE1 TYR A 3 -6.206 -0.482 -6.319 1.00 1.47 C ATOM 42 CE2 TYR A 3 -6.945 1.736 -5.602 1.00 2.19 C ATOM 43 CZ TYR A 3 -6.807 0.762 -6.617 1.00 1.09 C ATOM 44 OH TYR A 3 -7.245 1.010 -7.882 1.00 1.37 O ATOM 0 H TYR A 3 -4.228 -0.177 -0.441 1.00 0.26 H new ATOM 0 HA TYR A 3 -3.635 -1.119 -3.155 1.00 0.28 H new ATOM 0 HB2 TYR A 3 -5.916 -0.947 -2.225 1.00 0.33 H new ATOM 0 HB3 TYR A 3 -5.675 0.768 -1.960 1.00 0.33 H new ATOM 0 HD1 TYR A 3 -5.300 -1.706 -4.789 1.00 1.44 H new ATOM 0 HD2 TYR A 3 -6.589 2.204 -3.528 1.00 1.97 H new ATOM 0 HE1 TYR A 3 -6.095 -1.226 -7.094 1.00 1.47 H new ATOM 0 HE2 TYR A 3 -7.402 2.689 -5.824 1.00 2.19 H new ATOM 0 HH TYR A 3 -7.634 1.908 -7.923 1.00 1.37 H new ATOM 78 N LYS A 5 1.424 2.477 -2.518 1.00 0.19 N ATOM 79 CA LYS A 5 2.697 2.459 -1.793 1.00 0.17 C ATOM 80 C LYS A 5 2.556 2.769 -0.300 1.00 0.12 C ATOM 81 O LYS A 5 3.488 3.200 0.366 1.00 0.41 O ATOM 82 CB LYS A 5 3.699 3.415 -2.458 1.00 0.29 C ATOM 83 CG LYS A 5 3.117 4.780 -2.847 1.00 1.05 C ATOM 84 CD LYS A 5 2.356 5.536 -1.751 1.00 0.32 C ATOM 85 CE LYS A 5 1.513 6.637 -2.390 1.00 0.67 C ATOM 86 NZ LYS A 5 2.342 7.621 -3.116 1.00 0.83 N ATOM 0 HA LYS A 5 3.074 1.438 -1.851 1.00 0.17 H new ATOM 0 HB2 LYS A 5 4.537 3.572 -1.779 1.00 0.29 H new ATOM 0 HB3 LYS A 5 4.099 2.937 -3.352 1.00 0.29 H new ATOM 0 HG2 LYS A 5 3.934 5.413 -3.194 1.00 1.05 H new ATOM 0 HG3 LYS A 5 2.444 4.636 -3.692 1.00 1.05 H new ATOM 0 HD2 LYS A 5 1.717 4.849 -1.196 1.00 0.32 H new ATOM 0 HD3 LYS A 5 3.057 5.967 -1.037 1.00 0.32 H new ATOM 0 HE2 LYS A 5 0.795 6.190 -3.078 1.00 0.67 H new ATOM 0 HE3 LYS A 5 0.938 7.148 -1.617 1.00 0.67 H new ATOM 0 HZ1 LYS A 5 1.752 8.428 -3.403 1.00 0.83 H new ATOM 0 HZ2 LYS A 5 3.107 7.955 -2.496 1.00 0.83 H new ATOM 0 HZ3 LYS A 5 2.751 7.174 -3.961 1.00 0.83 H new ATOM 100 N THR A 6 1.346 2.641 0.230 1.00 0.12 N ATOM 101 CA THR A 6 1.025 2.991 1.598 1.00 0.14 C ATOM 102 C THR A 6 1.832 2.123 2.569 1.00 0.21 C ATOM 103 O THR A 6 2.294 2.604 3.599 1.00 0.41 O ATOM 104 CB THR A 6 -0.493 2.871 1.782 1.00 0.20 C ATOM 105 OG1 THR A 6 -0.858 2.987 3.137 1.00 0.31 O ATOM 106 CG2 THR A 6 -1.023 1.551 1.227 1.00 0.27 C ATOM 0 H THR A 6 0.548 2.283 -0.294 1.00 0.12 H new ATOM 0 HA THR A 6 1.305 4.021 1.820 1.00 0.14 H new ATOM 0 HB THR A 6 -0.941 3.693 1.223 1.00 0.20 H new ATOM 0 HG1 THR A 6 -1.831 2.908 3.222 1.00 0.31 H new ATOM 0 HG21 THR A 6 -2.102 1.501 1.375 1.00 0.27 H new ATOM 0 HG22 THR A 6 -0.799 1.488 0.162 1.00 0.27 H new ATOM 0 HG23 THR A 6 -0.547 0.720 1.747 1.00 0.27 H new ATOM 114 N CYS A 7 2.036 0.848 2.222 1.00 0.17 N ATOM 115 CA CYS A 7 2.919 -0.034 2.969 1.00 0.20 C ATOM 116 C CYS A 7 3.734 -0.892 2.009 1.00 0.24 C ATOM 117 O CYS A 7 4.178 -1.981 2.363 1.00 0.33 O ATOM 118 CB CYS A 7 2.105 -0.886 3.947 1.00 0.24 C ATOM 119 SG CYS A 7 1.212 -2.357 3.332 1.00 0.47 S ATOM 0 H CYS A 7 1.592 0.406 1.417 1.00 0.17 H new ATOM 0 HA CYS A 7 3.619 0.561 3.555 1.00 0.20 H new ATOM 0 HB2 CYS A 7 2.784 -1.220 4.732 1.00 0.24 H new ATOM 0 HB3 CYS A 7 1.371 -0.232 4.418 1.00 0.24 H new ATOM 124 N THR A 8 3.881 -0.413 0.776 1.00 0.19 N ATOM 125 CA THR A 8 4.420 -1.185 -0.329 1.00 0.20 C ATOM 126 C THR A 8 5.404 -0.315 -1.102 1.00 0.24 C ATOM 127 O THR A 8 5.208 0.921 -1.058 1.00 1.70 O ATOM 128 CB THR A 8 3.279 -1.769 -1.189 1.00 0.26 C ATOM 129 OG1 THR A 8 2.898 -0.948 -2.271 1.00 0.34 O ATOM 130 CG2 THR A 8 2.007 -2.054 -0.383 1.00 0.32 C ATOM 131 OXT THR A 8 6.354 -0.890 -1.673 1.00 1.64 O ATOM 0 H THR A 8 3.623 0.539 0.518 1.00 0.19 H new ATOM 0 HA THR A 8 4.975 -2.050 0.033 1.00 0.20 H new ATOM 0 HB THR A 8 3.711 -2.696 -1.567 1.00 0.26 H new ATOM 0 HG1 THR A 8 2.174 -1.380 -2.771 1.00 0.34 H new ATOM 0 HG21 THR A 8 1.242 -2.463 -1.043 1.00 0.32 H new ATOM 0 HG22 THR A 8 2.229 -2.774 0.405 1.00 0.32 H new ATOM 0 HG23 THR A 8 1.644 -1.128 0.063 1.00 0.32 H new