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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0963) USER MOD Single : A 7 THR OG1 : rot 180:sc=-0.00371 USER MOD Single : A 9 THR OG1 : rot 61:sc= 0.45 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 1.544 -1.149 2.352 1.00 0.44 N ATOM 22 CA CYS A 3 0.176 -0.708 2.124 1.00 0.33 C ATOM 23 C CYS A 3 -0.085 0.555 2.925 1.00 0.36 C ATOM 24 O CYS A 3 -0.897 0.607 3.842 1.00 0.66 O ATOM 25 CB CYS A 3 -0.820 -1.854 2.328 1.00 0.47 C ATOM 26 SG CYS A 3 -2.318 -1.679 1.310 1.00 1.71 S ATOM 0 HA CYS A 3 0.026 -0.428 1.081 1.00 0.33 H new ATOM 0 HB2 CYS A 3 -0.333 -2.799 2.089 1.00 0.47 H new ATOM 0 HB3 CYS A 3 -1.104 -1.899 3.379 1.00 0.47 H new ATOM 31 N TYR A 4 0.622 1.606 2.515 1.00 0.36 N ATOM 32 CA TYR A 4 0.645 2.903 3.151 1.00 0.45 C ATOM 33 C TYR A 4 -0.063 3.870 2.215 1.00 0.46 C ATOM 34 O TYR A 4 0.486 4.849 1.723 1.00 0.94 O ATOM 35 CB TYR A 4 2.089 3.301 3.427 1.00 0.56 C ATOM 36 CG TYR A 4 2.169 4.463 4.391 1.00 0.64 C ATOM 37 CD1 TYR A 4 1.922 4.243 5.759 1.00 2.23 C ATOM 38 CD2 TYR A 4 2.397 5.768 3.920 1.00 1.71 C ATOM 39 CE1 TYR A 4 1.897 5.325 6.653 1.00 2.34 C ATOM 40 CE2 TYR A 4 2.375 6.855 4.809 1.00 1.70 C ATOM 41 CZ TYR A 4 2.120 6.638 6.182 1.00 0.91 C ATOM 42 OH TYR A 4 2.070 7.681 7.058 1.00 1.09 O ATOM 0 H TYR A 4 1.220 1.565 1.690 1.00 0.36 H new ATOM 0 HA TYR A 4 0.132 2.904 4.113 1.00 0.45 H new ATOM 0 HB2 TYR A 4 2.630 2.449 3.837 1.00 0.56 H new ATOM 0 HB3 TYR A 4 2.579 3.569 2.491 1.00 0.56 H new ATOM 0 HD1 TYR A 4 1.751 3.240 6.122 1.00 2.23 H new ATOM 0 HD2 TYR A 4 2.590 5.935 2.871 1.00 1.71 H new ATOM 0 HE1 TYR A 4 1.707 5.153 7.702 1.00 2.34 H new ATOM 0 HE2 TYR A 4 2.553 7.856 4.444 1.00 1.70 H new ATOM 0 HH TYR A 4 2.246 8.518 6.580 1.00 1.09 H new ATOM 76 N LYS A 6 -3.416 2.292 0.605 1.00 0.23 N ATOM 77 CA LYS A 6 -3.963 1.277 -0.289 1.00 0.31 C ATOM 78 C LYS A 6 -3.052 0.957 -1.474 1.00 0.23 C ATOM 79 O LYS A 6 -3.499 0.352 -2.441 1.00 0.34 O ATOM 80 CB LYS A 6 -5.390 1.632 -0.734 1.00 0.43 C ATOM 81 CG LYS A 6 -6.346 1.777 0.454 1.00 0.49 C ATOM 82 CD LYS A 6 -6.171 0.605 1.429 1.00 0.80 C ATOM 83 CE LYS A 6 -7.387 0.442 2.344 1.00 1.22 C ATOM 84 NZ LYS A 6 -7.715 1.689 3.058 1.00 1.42 N ATOM 0 HA LYS A 6 -4.017 0.356 0.291 1.00 0.31 H new ATOM 0 HB2 LYS A 6 -5.371 2.564 -1.299 1.00 0.43 H new ATOM 0 HB3 LYS A 6 -5.762 0.859 -1.406 1.00 0.43 H new ATOM 0 HG2 LYS A 6 -6.155 2.718 0.969 1.00 0.49 H new ATOM 0 HG3 LYS A 6 -7.376 1.811 0.098 1.00 0.49 H new ATOM 0 HD2 LYS A 6 -6.013 -0.315 0.867 1.00 0.80 H new ATOM 0 HD3 LYS A 6 -5.279 0.766 2.035 1.00 0.80 H new ATOM 0 HE2 LYS A 6 -8.246 0.127 1.752 1.00 1.22 H new ATOM 0 HE3 LYS A 6 -7.192 -0.349 3.068 1.00 1.22 H new ATOM 0 HZ1 LYS A 6 -8.455 1.500 3.764 1.00 1.42 H new ATOM 0 HZ2 LYS A 6 -6.864 2.050 3.536 1.00 1.42 H new ATOM 0 HZ3 LYS A 6 -8.057 2.398 2.379 1.00 1.42 H new ATOM 98 N THR A 7 -1.764 1.296 -1.388 1.00 0.11 N ATOM 99 CA THR A 7 -0.807 0.957 -2.431 1.00 0.15 C ATOM 100 C THR A 7 -0.612 -0.557 -2.559 1.00 0.16 C ATOM 101 O THR A 7 -0.543 -1.036 -3.684 1.00 0.29 O ATOM 102 CB THR A 7 0.460 1.785 -2.217 1.00 0.19 C ATOM 103 OG1 THR A 7 1.354 1.711 -3.302 1.00 0.31 O ATOM 104 CG2 THR A 7 1.151 1.306 -0.958 1.00 0.24 C ATOM 0 H THR A 7 -1.363 1.807 -0.601 1.00 0.11 H new ATOM 0 HA THR A 7 -1.187 1.229 -3.416 1.00 0.15 H new ATOM 0 HB THR A 7 0.159 2.829 -2.126 1.00 0.19 H new ATOM 0 HG1 THR A 7 2.144 2.259 -3.113 1.00 0.31 H new ATOM 0 HG21 THR A 7 2.057 1.890 -0.795 1.00 0.24 H new ATOM 0 HG22 THR A 7 0.482 1.429 -0.106 1.00 0.24 H new ATOM 0 HG23 THR A 7 1.412 0.253 -1.065 1.00 0.24 H new ATOM 112 N CYS A 8 -0.566 -1.286 -1.432 1.00 0.15 N ATOM 113 CA CYS A 8 -0.385 -2.735 -1.324 1.00 0.15 C ATOM 114 C CYS A 8 0.508 -3.269 -2.446 1.00 0.15 C ATOM 115 O CYS A 8 0.014 -3.879 -3.393 1.00 0.24 O ATOM 116 CB CYS A 8 -1.752 -3.403 -1.272 1.00 0.20 C ATOM 117 SG CYS A 8 -2.546 -3.490 0.374 1.00 0.47 S ATOM 0 H CYS A 8 -0.661 -0.847 -0.516 1.00 0.15 H new ATOM 0 HA CYS A 8 0.139 -2.976 -0.399 1.00 0.15 H new ATOM 0 HB2 CYS A 8 -2.420 -2.869 -1.947 1.00 0.20 H new ATOM 0 HB3 CYS A 8 -1.653 -4.417 -1.659 1.00 0.20 H new ATOM 122 N THR A 9 1.802 -2.954 -2.333 1.00 0.25 N ATOM 123 CA THR A 9 2.789 -3.052 -3.398 1.00 0.21 C ATOM 124 C THR A 9 3.241 -4.489 -3.697 1.00 0.55 C ATOM 125 O THR A 9 4.451 -4.647 -3.974 1.00 1.19 O ATOM 126 CB THR A 9 3.986 -2.141 -3.056 1.00 0.71 C ATOM 127 OG1 THR A 9 4.870 -2.732 -2.123 1.00 1.54 O ATOM 128 CG2 THR A 9 3.608 -0.775 -2.495 1.00 0.48 C ATOM 129 OXT THR A 9 2.415 -5.419 -3.605 1.00 1.54 O ATOM 0 H THR A 9 2.201 -2.610 -1.459 1.00 0.25 H new ATOM 0 HA THR A 9 2.313 -2.715 -4.319 1.00 0.21 H new ATOM 0 HB THR A 9 4.466 -2.006 -4.025 1.00 0.71 H new ATOM 0 HG1 THR A 9 5.238 -3.559 -2.499 1.00 1.54 H new ATOM 0 HG21 THR A 9 4.513 -0.205 -2.284 1.00 0.48 H new ATOM 0 HG22 THR A 9 3.002 -0.237 -3.224 1.00 0.48 H new ATOM 0 HG23 THR A 9 3.038 -0.905 -1.575 1.00 0.48 H new