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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 47:sc= -0.13 USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 2 -3.077 -2.828 1.119 1.00 0.25 N ATOM 24 CA CYS A 2 -2.254 -1.651 0.894 1.00 0.17 C ATOM 25 C CYS A 2 -2.339 -1.332 -0.593 1.00 0.18 C ATOM 26 O CYS A 2 -1.497 -1.761 -1.374 1.00 0.24 O ATOM 27 CB CYS A 2 -0.811 -1.929 1.336 1.00 0.26 C ATOM 28 SG CYS A 2 -0.590 -1.983 3.135 1.00 0.52 S ATOM 0 HA CYS A 2 -2.602 -0.798 1.476 1.00 0.17 H new ATOM 0 HB2 CYS A 2 -0.488 -2.880 0.912 1.00 0.26 H new ATOM 0 HB3 CYS A 2 -0.160 -1.158 0.923 1.00 0.26 H new ATOM 33 N TYR A 3 -3.404 -0.640 -1.004 1.00 0.19 N ATOM 34 CA TYR A 3 -3.664 -0.379 -2.413 1.00 0.23 C ATOM 35 C TYR A 3 -2.867 0.855 -2.837 1.00 0.21 C ATOM 36 O TYR A 3 -3.398 1.958 -2.942 1.00 0.32 O ATOM 37 CB TYR A 3 -5.179 -0.232 -2.635 1.00 0.32 C ATOM 38 CG TYR A 3 -5.660 -0.498 -4.055 1.00 0.58 C ATOM 39 CD1 TYR A 3 -4.999 0.053 -5.171 1.00 1.82 C ATOM 40 CD2 TYR A 3 -6.794 -1.310 -4.258 1.00 1.90 C ATOM 41 CE1 TYR A 3 -5.448 -0.226 -6.473 1.00 1.94 C ATOM 42 CE2 TYR A 3 -7.256 -1.584 -5.557 1.00 2.14 C ATOM 43 CZ TYR A 3 -6.577 -1.047 -6.674 1.00 1.30 C ATOM 44 OH TYR A 3 -7.002 -1.305 -7.943 1.00 1.67 O ATOM 0 H TYR A 3 -4.103 -0.249 -0.372 1.00 0.19 H new ATOM 0 HA TYR A 3 -3.337 -1.209 -3.039 1.00 0.23 H new ATOM 0 HB2 TYR A 3 -5.696 -0.915 -1.961 1.00 0.32 H new ATOM 0 HB3 TYR A 3 -5.474 0.779 -2.353 1.00 0.32 H new ATOM 0 HD1 TYR A 3 -4.142 0.694 -5.025 1.00 1.82 H new ATOM 0 HD2 TYR A 3 -7.313 -1.726 -3.407 1.00 1.90 H new ATOM 0 HE1 TYR A 3 -4.927 0.190 -7.323 1.00 1.94 H new ATOM 0 HE2 TYR A 3 -8.129 -2.204 -5.701 1.00 2.14 H new ATOM 0 HH TYR A 3 -7.790 -1.887 -7.912 1.00 1.67 H new ATOM 78 N LYS A 5 1.370 2.725 -2.483 1.00 0.20 N ATOM 79 CA LYS A 5 2.655 2.675 -1.798 1.00 0.18 C ATOM 80 C LYS A 5 2.516 2.688 -0.276 1.00 0.10 C ATOM 81 O LYS A 5 3.498 2.705 0.450 1.00 0.28 O ATOM 82 CB LYS A 5 3.595 3.784 -2.297 1.00 0.31 C ATOM 83 CG LYS A 5 3.454 5.150 -1.612 1.00 0.81 C ATOM 84 CD LYS A 5 2.036 5.731 -1.574 1.00 0.34 C ATOM 85 CE LYS A 5 1.575 6.144 -2.972 1.00 0.73 C ATOM 86 NZ LYS A 5 0.124 6.430 -3.008 1.00 2.52 N ATOM 0 HA LYS A 5 3.108 1.716 -2.050 1.00 0.18 H new ATOM 0 HB2 LYS A 5 4.623 3.443 -2.174 1.00 0.31 H new ATOM 0 HB3 LYS A 5 3.430 3.918 -3.366 1.00 0.31 H new ATOM 0 HG2 LYS A 5 3.818 5.062 -0.588 1.00 0.81 H new ATOM 0 HG3 LYS A 5 4.105 5.861 -2.122 1.00 0.81 H new ATOM 0 HD2 LYS A 5 1.347 4.992 -1.164 1.00 0.34 H new ATOM 0 HD3 LYS A 5 2.011 6.594 -0.909 1.00 0.34 H new ATOM 0 HE2 LYS A 5 2.128 7.027 -3.291 1.00 0.73 H new ATOM 0 HE3 LYS A 5 1.807 5.349 -3.681 1.00 0.73 H new ATOM 0 HZ1 LYS A 5 -0.151 6.707 -3.972 1.00 2.52 H new ATOM 0 HZ2 LYS A 5 -0.405 5.579 -2.728 1.00 2.52 H new ATOM 0 HZ3 LYS A 5 -0.093 7.205 -2.350 1.00 2.52 H new ATOM 100 N THR A 6 1.282 2.720 0.216 1.00 0.09 N ATOM 101 CA THR A 6 0.912 2.926 1.595 1.00 0.09 C ATOM 102 C THR A 6 1.618 1.963 2.549 1.00 0.15 C ATOM 103 O THR A 6 1.816 2.319 3.706 1.00 0.32 O ATOM 104 CB THR A 6 -0.610 2.804 1.677 1.00 0.13 C ATOM 105 OG1 THR A 6 -1.094 3.158 2.952 1.00 0.28 O ATOM 106 CG2 THR A 6 -1.039 1.382 1.313 1.00 0.29 C ATOM 0 H THR A 6 0.467 2.594 -0.384 1.00 0.09 H new ATOM 0 HA THR A 6 1.234 3.916 1.918 1.00 0.09 H new ATOM 0 HB THR A 6 -1.043 3.503 0.961 1.00 0.13 H new ATOM 0 HG1 THR A 6 -2.070 3.070 2.968 1.00 0.28 H new ATOM 0 HG21 THR A 6 -2.124 1.303 1.374 1.00 0.29 H new ATOM 0 HG22 THR A 6 -0.715 1.153 0.298 1.00 0.29 H new ATOM 0 HG23 THR A 6 -0.584 0.676 2.008 1.00 0.29 H new ATOM 114 N CYS A 7 1.957 0.749 2.104 1.00 0.14 N ATOM 115 CA CYS A 7 2.922 -0.074 2.820 1.00 0.18 C ATOM 116 C CYS A 7 3.717 -0.923 1.834 1.00 0.22 C ATOM 117 O CYS A 7 4.141 -2.032 2.153 1.00 0.31 O ATOM 118 CB CYS A 7 2.231 -0.919 3.895 1.00 0.21 C ATOM 119 SG CYS A 7 1.368 -2.452 3.417 1.00 0.48 S ATOM 0 H CYS A 7 1.578 0.322 1.259 1.00 0.14 H new ATOM 0 HA CYS A 7 3.628 0.573 3.340 1.00 0.18 H new ATOM 0 HB2 CYS A 7 2.985 -1.186 4.635 1.00 0.21 H new ATOM 0 HB3 CYS A 7 1.505 -0.279 4.397 1.00 0.21 H new ATOM 124 N THR A 8 3.881 -0.403 0.620 1.00 0.16 N ATOM 125 CA THR A 8 4.481 -1.131 -0.487 1.00 0.17 C ATOM 126 C THR A 8 5.591 -0.288 -1.116 1.00 0.23 C ATOM 127 O THR A 8 5.858 -0.506 -2.319 1.00 1.65 O ATOM 128 CB THR A 8 3.396 -1.586 -1.485 1.00 0.24 C ATOM 129 OG1 THR A 8 3.159 -0.633 -2.499 1.00 0.34 O ATOM 130 CG2 THR A 8 2.056 -1.929 -0.822 1.00 0.29 C ATOM 131 OXT THR A 8 6.111 0.599 -0.407 1.00 1.68 O ATOM 0 H THR A 8 3.597 0.546 0.378 1.00 0.16 H new ATOM 0 HA THR A 8 4.952 -2.046 -0.128 1.00 0.17 H new ATOM 0 HB THR A 8 3.808 -2.495 -1.924 1.00 0.24 H new ATOM 0 HG1 THR A 8 4.015 -0.321 -2.861 1.00 0.34 H new ATOM 0 HG21 THR A 8 1.342 -2.241 -1.584 1.00 0.29 H new ATOM 0 HG22 THR A 8 2.200 -2.739 -0.107 1.00 0.29 H new ATOM 0 HG23 THR A 8 1.672 -1.051 -0.302 1.00 0.29 H new