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 60:sc= 0.306 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 1.275 -1.339 2.357 1.00 0.33 N ATOM 22 CA CYS A 3 -0.090 -0.917 2.102 1.00 0.25 C ATOM 23 C CYS A 3 -0.278 0.548 2.499 1.00 0.34 C ATOM 24 O CYS A 3 -1.310 0.941 3.046 1.00 0.74 O ATOM 25 CB CYS A 3 -1.031 -1.867 2.833 1.00 0.40 C ATOM 26 SG CYS A 3 -1.408 -3.423 1.971 1.00 1.35 S ATOM 0 HA CYS A 3 -0.323 -0.968 1.038 1.00 0.25 H new ATOM 0 HB2 CYS A 3 -0.594 -2.107 3.802 1.00 0.40 H new ATOM 0 HB3 CYS A 3 -1.968 -1.344 3.026 1.00 0.40 H new ATOM 31 N TYR A 4 0.716 1.386 2.204 1.00 0.19 N ATOM 32 CA TYR A 4 0.791 2.720 2.752 1.00 0.25 C ATOM 33 C TYR A 4 0.055 3.652 1.802 1.00 0.26 C ATOM 34 O TYR A 4 0.625 4.254 0.899 1.00 0.58 O ATOM 35 CB TYR A 4 2.253 3.102 3.003 1.00 0.34 C ATOM 36 CG TYR A 4 2.439 4.375 3.805 1.00 0.43 C ATOM 37 CD1 TYR A 4 1.648 4.628 4.944 1.00 1.50 C ATOM 38 CD2 TYR A 4 3.433 5.296 3.430 1.00 1.87 C ATOM 39 CE1 TYR A 4 1.820 5.810 5.681 1.00 1.45 C ATOM 40 CE2 TYR A 4 3.624 6.472 4.174 1.00 2.02 C ATOM 41 CZ TYR A 4 2.812 6.741 5.298 1.00 0.75 C ATOM 42 OH TYR A 4 2.998 7.892 6.004 1.00 0.95 O ATOM 0 H TYR A 4 1.486 1.150 1.578 1.00 0.19 H new ATOM 0 HA TYR A 4 0.306 2.791 3.726 1.00 0.25 H new ATOM 0 HB2 TYR A 4 2.745 2.282 3.526 1.00 0.34 H new ATOM 0 HB3 TYR A 4 2.756 3.215 2.043 1.00 0.34 H new ATOM 0 HD1 TYR A 4 0.905 3.907 5.252 1.00 1.50 H new ATOM 0 HD2 TYR A 4 4.052 5.099 2.567 1.00 1.87 H new ATOM 0 HE1 TYR A 4 1.195 6.008 6.539 1.00 1.45 H new ATOM 0 HE2 TYR A 4 4.394 7.172 3.886 1.00 2.02 H new ATOM 0 HH TYR A 4 3.723 8.411 5.598 1.00 0.95 H new ATOM 76 N LYS A 6 -3.239 2.232 0.794 1.00 0.19 N ATOM 77 CA LYS A 6 -3.817 1.132 0.023 1.00 0.26 C ATOM 78 C LYS A 6 -3.022 0.826 -1.249 1.00 0.22 C ATOM 79 O LYS A 6 -3.515 0.141 -2.135 1.00 0.28 O ATOM 80 CB LYS A 6 -5.303 1.366 -0.289 1.00 0.36 C ATOM 81 CG LYS A 6 -6.120 1.774 0.939 1.00 0.37 C ATOM 82 CD LYS A 6 -5.801 0.909 2.164 1.00 0.48 C ATOM 83 CE LYS A 6 -6.763 1.258 3.299 1.00 0.62 C ATOM 84 NZ LYS A 6 -8.020 0.484 3.237 1.00 0.88 N ATOM 0 HA LYS A 6 -3.751 0.249 0.658 1.00 0.26 H new ATOM 0 HB2 LYS A 6 -5.390 2.142 -1.049 1.00 0.36 H new ATOM 0 HB3 LYS A 6 -5.726 0.455 -0.713 1.00 0.36 H new ATOM 0 HG2 LYS A 6 -5.921 2.820 1.174 1.00 0.37 H new ATOM 0 HG3 LYS A 6 -7.182 1.695 0.708 1.00 0.37 H new ATOM 0 HD2 LYS A 6 -5.890 -0.147 1.910 1.00 0.48 H new ATOM 0 HD3 LYS A 6 -4.772 1.075 2.482 1.00 0.48 H new ATOM 0 HE2 LYS A 6 -6.273 1.073 4.255 1.00 0.62 H new ATOM 0 HE3 LYS A 6 -6.994 2.323 3.260 1.00 0.62 H new ATOM 0 HZ1 LYS A 6 -8.636 0.759 4.028 1.00 0.88 H new ATOM 0 HZ2 LYS A 6 -8.504 0.679 2.337 1.00 0.88 H new ATOM 0 HZ3 LYS A 6 -7.806 -0.532 3.302 1.00 0.88 H new ATOM 98 N THR A 7 -1.771 1.282 -1.314 1.00 0.13 N ATOM 99 CA THR A 7 -0.873 1.029 -2.431 1.00 0.14 C ATOM 100 C THR A 7 -0.547 -0.457 -2.573 1.00 0.23 C ATOM 101 O THR A 7 -0.315 -0.908 -3.688 1.00 0.47 O ATOM 102 CB THR A 7 0.352 1.929 -2.247 1.00 0.23 C ATOM 103 OG1 THR A 7 1.175 1.984 -3.390 1.00 0.35 O ATOM 104 CG2 THR A 7 1.161 1.415 -1.076 1.00 0.22 C ATOM 0 H THR A 7 -1.350 1.847 -0.577 1.00 0.13 H new ATOM 0 HA THR A 7 -1.346 1.281 -3.380 1.00 0.14 H new ATOM 0 HB THR A 7 -0.011 2.941 -2.068 1.00 0.23 H new ATOM 0 HG1 THR A 7 1.939 2.573 -3.215 1.00 0.35 H new ATOM 0 HG21 THR A 7 2.037 2.047 -0.934 1.00 0.22 H new ATOM 0 HG22 THR A 7 0.549 1.435 -0.174 1.00 0.22 H new ATOM 0 HG23 THR A 7 1.480 0.392 -1.275 1.00 0.22 H new ATOM 112 N CYS A 8 -0.551 -1.174 -1.442 1.00 0.15 N ATOM 113 CA CYS A 8 -0.290 -2.596 -1.257 1.00 0.15 C ATOM 114 C CYS A 8 0.571 -3.162 -2.379 1.00 0.12 C ATOM 115 O CYS A 8 0.058 -3.843 -3.264 1.00 0.19 O ATOM 116 CB CYS A 8 -1.620 -3.314 -1.121 1.00 0.21 C ATOM 117 SG CYS A 8 -2.579 -2.898 0.370 1.00 0.41 S ATOM 0 H CYS A 8 -0.758 -0.723 -0.551 1.00 0.15 H new ATOM 0 HA CYS A 8 0.287 -2.750 -0.346 1.00 0.15 H new ATOM 0 HB2 CYS A 8 -2.227 -3.089 -1.998 1.00 0.21 H new ATOM 0 HB3 CYS A 8 -1.437 -4.388 -1.127 1.00 0.21 H new ATOM 122 N THR A 9 1.852 -2.791 -2.331 1.00 0.16 N ATOM 123 CA THR A 9 2.795 -2.959 -3.428 1.00 0.17 C ATOM 124 C THR A 9 3.290 -4.403 -3.583 1.00 0.49 C ATOM 125 O THR A 9 4.495 -4.555 -3.887 1.00 1.21 O ATOM 126 CB THR A 9 3.973 -1.988 -3.242 1.00 0.64 C ATOM 127 OG1 THR A 9 4.866 -2.437 -2.248 1.00 1.47 O ATOM 128 CG2 THR A 9 3.575 -0.582 -2.829 1.00 0.30 C ATOM 129 OXT THR A 9 2.503 -5.338 -3.338 1.00 1.43 O ATOM 0 H THR A 9 2.268 -2.356 -1.507 1.00 0.16 H new ATOM 0 HA THR A 9 2.267 -2.726 -4.353 1.00 0.17 H new ATOM 0 HB THR A 9 4.429 -1.960 -4.232 1.00 0.64 H new ATOM 0 HG1 THR A 9 5.225 -3.313 -2.502 1.00 1.47 H new ATOM 0 HG21 THR A 9 4.469 0.032 -2.721 1.00 0.30 H new ATOM 0 HG22 THR A 9 2.926 -0.149 -3.591 1.00 0.30 H new ATOM 0 HG23 THR A 9 3.043 -0.619 -1.878 1.00 0.30 H new