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 180:sc= -0.0275 USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 2 -3.149 -2.820 1.095 1.00 0.27 N ATOM 24 CA CYS A 2 -2.335 -1.633 0.873 1.00 0.18 C ATOM 25 C CYS A 2 -2.419 -1.322 -0.618 1.00 0.17 C ATOM 26 O CYS A 2 -1.609 -1.806 -1.400 1.00 0.20 O ATOM 27 CB CYS A 2 -0.886 -1.891 1.318 1.00 0.26 C ATOM 28 SG CYS A 2 -0.626 -1.832 3.114 1.00 0.53 S ATOM 0 HA CYS A 2 -2.693 -0.785 1.456 1.00 0.18 H new ATOM 0 HB2 CYS A 2 -0.576 -2.869 0.951 1.00 0.26 H new ATOM 0 HB3 CYS A 2 -0.238 -1.153 0.846 1.00 0.26 H new ATOM 33 N TYR A 3 -3.447 -0.578 -1.031 1.00 0.20 N ATOM 34 CA TYR A 3 -3.697 -0.312 -2.440 1.00 0.22 C ATOM 35 C TYR A 3 -2.867 0.899 -2.871 1.00 0.22 C ATOM 36 O TYR A 3 -3.365 2.017 -2.967 1.00 0.33 O ATOM 37 CB TYR A 3 -5.207 -0.126 -2.666 1.00 0.32 C ATOM 38 CG TYR A 3 -5.644 -0.308 -4.108 1.00 0.48 C ATOM 39 CD1 TYR A 3 -5.438 0.716 -5.053 1.00 1.79 C ATOM 40 CD2 TYR A 3 -6.261 -1.509 -4.507 1.00 2.16 C ATOM 41 CE1 TYR A 3 -5.829 0.539 -6.391 1.00 1.78 C ATOM 42 CE2 TYR A 3 -6.665 -1.690 -5.841 1.00 2.38 C ATOM 43 CZ TYR A 3 -6.447 -0.670 -6.791 1.00 1.06 C ATOM 44 OH TYR A 3 -6.835 -0.861 -8.083 1.00 1.38 O ATOM 0 H TYR A 3 -4.123 -0.148 -0.399 1.00 0.20 H new ATOM 0 HA TYR A 3 -3.389 -1.153 -3.062 1.00 0.22 H new ATOM 0 HB2 TYR A 3 -5.747 -0.837 -2.041 1.00 0.32 H new ATOM 0 HB3 TYR A 3 -5.493 0.872 -2.334 1.00 0.32 H new ATOM 0 HD1 TYR A 3 -4.976 1.643 -4.747 1.00 1.79 H new ATOM 0 HD2 TYR A 3 -6.425 -2.295 -3.785 1.00 2.16 H new ATOM 0 HE1 TYR A 3 -5.658 1.324 -7.113 1.00 1.78 H new ATOM 0 HE2 TYR A 3 -7.143 -2.611 -6.139 1.00 2.38 H new ATOM 0 HH TYR A 3 -7.240 -1.749 -8.175 1.00 1.38 H new ATOM 78 N LYS A 5 1.470 2.578 -2.478 1.00 0.17 N ATOM 79 CA LYS A 5 2.729 2.490 -1.751 1.00 0.17 C ATOM 80 C LYS A 5 2.550 2.654 -0.241 1.00 0.13 C ATOM 81 O LYS A 5 3.512 2.741 0.509 1.00 0.27 O ATOM 82 CB LYS A 5 3.741 3.492 -2.325 1.00 0.26 C ATOM 83 CG LYS A 5 3.738 4.883 -1.682 1.00 0.82 C ATOM 84 CD LYS A 5 2.377 5.591 -1.601 1.00 0.28 C ATOM 85 CE LYS A 5 2.054 6.323 -2.903 1.00 0.73 C ATOM 86 NZ LYS A 5 2.746 7.627 -2.983 1.00 1.00 N ATOM 0 HA LYS A 5 3.124 1.484 -1.891 1.00 0.17 H new ATOM 0 HB2 LYS A 5 4.740 3.068 -2.225 1.00 0.26 H new ATOM 0 HB3 LYS A 5 3.547 3.605 -3.392 1.00 0.26 H new ATOM 0 HG2 LYS A 5 4.138 4.794 -0.672 1.00 0.82 H new ATOM 0 HG3 LYS A 5 4.423 5.520 -2.241 1.00 0.82 H new ATOM 0 HD2 LYS A 5 1.597 4.860 -1.389 1.00 0.28 H new ATOM 0 HD3 LYS A 5 2.382 6.301 -0.774 1.00 0.28 H new ATOM 0 HE2 LYS A 5 2.346 5.703 -3.751 1.00 0.73 H new ATOM 0 HE3 LYS A 5 0.977 6.477 -2.976 1.00 0.73 H new ATOM 0 HZ1 LYS A 5 2.503 8.095 -3.880 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 2.448 8.227 -2.188 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 3.774 7.478 -2.938 1.00 1.00 H new ATOM 100 N THR A 6 1.306 2.729 0.222 1.00 0.10 N ATOM 101 CA THR A 6 0.931 2.964 1.600 1.00 0.10 C ATOM 102 C THR A 6 1.689 2.040 2.561 1.00 0.12 C ATOM 103 O THR A 6 2.072 2.467 3.646 1.00 0.23 O ATOM 104 CB THR A 6 -0.594 2.838 1.683 1.00 0.14 C ATOM 105 OG1 THR A 6 -1.079 3.127 2.971 1.00 0.26 O ATOM 106 CG2 THR A 6 -1.054 1.444 1.258 1.00 0.26 C ATOM 0 H THR A 6 0.497 2.621 -0.389 1.00 0.10 H new ATOM 0 HA THR A 6 1.217 3.966 1.921 1.00 0.10 H new ATOM 0 HB THR A 6 -1.006 3.575 0.994 1.00 0.14 H new ATOM 0 HG1 THR A 6 -2.055 3.037 2.981 1.00 0.26 H new ATOM 0 HG21 THR A 6 -2.140 1.383 1.327 1.00 0.26 H new ATOM 0 HG22 THR A 6 -0.744 1.256 0.230 1.00 0.26 H new ATOM 0 HG23 THR A 6 -0.606 0.697 1.914 1.00 0.26 H new ATOM 114 N CYS A 7 1.963 0.794 2.155 1.00 0.13 N ATOM 115 CA CYS A 7 2.939 -0.025 2.858 1.00 0.16 C ATOM 116 C CYS A 7 3.735 -0.873 1.871 1.00 0.21 C ATOM 117 O CYS A 7 4.160 -1.982 2.188 1.00 0.30 O ATOM 118 CB CYS A 7 2.241 -0.873 3.922 1.00 0.20 C ATOM 119 SG CYS A 7 1.319 -2.365 3.412 1.00 0.46 S ATOM 0 H CYS A 7 1.525 0.342 1.353 1.00 0.13 H new ATOM 0 HA CYS A 7 3.653 0.621 3.370 1.00 0.16 H new ATOM 0 HB2 CYS A 7 2.999 -1.186 4.641 1.00 0.20 H new ATOM 0 HB3 CYS A 7 1.545 -0.224 4.454 1.00 0.20 H new ATOM 124 N THR A 8 3.895 -0.359 0.655 1.00 0.15 N ATOM 125 CA THR A 8 4.472 -1.095 -0.461 1.00 0.17 C ATOM 126 C THR A 8 5.371 -0.173 -1.283 1.00 0.31 C ATOM 127 O THR A 8 5.637 0.951 -0.808 1.00 1.64 O ATOM 128 CB THR A 8 3.363 -1.767 -1.303 1.00 0.16 C ATOM 129 OG1 THR A 8 3.018 -1.023 -2.453 1.00 0.27 O ATOM 130 CG2 THR A 8 2.070 -2.058 -0.536 1.00 0.21 C ATOM 131 OXT THR A 8 5.704 -0.577 -2.419 1.00 1.65 O ATOM 0 H THR A 8 3.623 0.594 0.416 1.00 0.15 H new ATOM 0 HA THR A 8 5.100 -1.902 -0.083 1.00 0.17 H new ATOM 0 HB THR A 8 3.819 -2.715 -1.587 1.00 0.16 H new ATOM 0 HG1 THR A 8 2.315 -1.493 -2.948 1.00 0.27 H new ATOM 0 HG21 THR A 8 1.349 -2.529 -1.204 1.00 0.21 H new ATOM 0 HG22 THR A 8 2.284 -2.728 0.297 1.00 0.21 H new ATOM 0 HG23 THR A 8 1.656 -1.125 -0.154 1.00 0.21 H new