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 -100:sc= -0.365 USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 2 -3.193 -2.781 1.083 1.00 0.29 N ATOM 24 CA CYS A 2 -2.349 -1.615 0.866 1.00 0.19 C ATOM 25 C CYS A 2 -2.420 -1.299 -0.623 1.00 0.18 C ATOM 26 O CYS A 2 -1.623 -1.802 -1.408 1.00 0.20 O ATOM 27 CB CYS A 2 -0.909 -1.906 1.311 1.00 0.27 C ATOM 28 SG CYS A 2 -0.654 -1.868 3.107 1.00 0.53 S ATOM 0 HA CYS A 2 -2.689 -0.761 1.453 1.00 0.19 H new ATOM 0 HB2 CYS A 2 -0.618 -2.887 0.936 1.00 0.27 H new ATOM 0 HB3 CYS A 2 -0.244 -1.177 0.847 1.00 0.27 H new ATOM 33 N TYR A 3 -3.430 -0.527 -1.026 1.00 0.22 N ATOM 34 CA TYR A 3 -3.735 -0.299 -2.431 1.00 0.22 C ATOM 35 C TYR A 3 -2.947 0.911 -2.931 1.00 0.24 C ATOM 36 O TYR A 3 -3.490 1.992 -3.143 1.00 0.39 O ATOM 37 CB TYR A 3 -5.256 -0.143 -2.574 1.00 0.29 C ATOM 38 CG TYR A 3 -5.780 -0.260 -3.991 1.00 0.42 C ATOM 39 CD1 TYR A 3 -5.762 -1.509 -4.640 1.00 1.80 C ATOM 40 CD2 TYR A 3 -6.335 0.859 -4.637 1.00 1.56 C ATOM 41 CE1 TYR A 3 -6.309 -1.647 -5.928 1.00 1.98 C ATOM 42 CE2 TYR A 3 -6.889 0.728 -5.923 1.00 1.56 C ATOM 43 CZ TYR A 3 -6.884 -0.526 -6.572 1.00 0.92 C ATOM 44 OH TYR A 3 -7.443 -0.644 -7.809 1.00 1.18 O ATOM 0 H TYR A 3 -4.058 -0.044 -0.384 1.00 0.22 H new ATOM 0 HA TYR A 3 -3.432 -1.141 -3.054 1.00 0.22 H new ATOM 0 HB2 TYR A 3 -5.743 -0.899 -1.959 1.00 0.29 H new ATOM 0 HB3 TYR A 3 -5.546 0.829 -2.174 1.00 0.29 H new ATOM 0 HD1 TYR A 3 -5.326 -2.365 -4.146 1.00 1.80 H new ATOM 0 HD2 TYR A 3 -6.336 1.820 -4.145 1.00 1.56 H new ATOM 0 HE1 TYR A 3 -6.290 -2.606 -6.424 1.00 1.98 H new ATOM 0 HE2 TYR A 3 -7.319 1.588 -6.415 1.00 1.56 H new ATOM 0 HH TYR A 3 -7.790 0.227 -8.096 1.00 1.18 H new ATOM 78 N LYS A 5 1.430 2.617 -2.506 1.00 0.15 N ATOM 79 CA LYS A 5 2.707 2.541 -1.800 1.00 0.14 C ATOM 80 C LYS A 5 2.548 2.650 -0.282 1.00 0.12 C ATOM 81 O LYS A 5 3.510 2.711 0.472 1.00 0.28 O ATOM 82 CB LYS A 5 3.692 3.580 -2.356 1.00 0.22 C ATOM 83 CG LYS A 5 3.676 4.951 -1.672 1.00 0.80 C ATOM 84 CD LYS A 5 2.306 5.638 -1.606 1.00 0.25 C ATOM 85 CE LYS A 5 2.015 6.359 -2.923 1.00 0.71 C ATOM 86 NZ LYS A 5 2.669 7.684 -2.976 1.00 0.96 N ATOM 0 HA LYS A 5 3.124 1.550 -1.982 1.00 0.14 H new ATOM 0 HB2 LYS A 5 4.700 3.171 -2.284 1.00 0.22 H new ATOM 0 HB3 LYS A 5 3.481 3.722 -3.416 1.00 0.22 H new ATOM 0 HG2 LYS A 5 4.055 4.836 -0.657 1.00 0.80 H new ATOM 0 HG3 LYS A 5 4.368 5.609 -2.198 1.00 0.80 H new ATOM 0 HD2 LYS A 5 1.529 4.899 -1.408 1.00 0.25 H new ATOM 0 HD3 LYS A 5 2.287 6.350 -0.781 1.00 0.25 H new ATOM 0 HE2 LYS A 5 2.362 5.748 -3.757 1.00 0.71 H new ATOM 0 HE3 LYS A 5 0.938 6.479 -3.042 1.00 0.71 H new ATOM 0 HZ1 LYS A 5 2.450 8.143 -3.883 1.00 0.96 H new ATOM 0 HZ2 LYS A 5 2.320 8.275 -2.195 1.00 0.96 H new ATOM 0 HZ3 LYS A 5 3.699 7.567 -2.888 1.00 0.96 H new ATOM 100 N THR A 6 1.307 2.714 0.189 1.00 0.09 N ATOM 101 CA THR A 6 0.931 2.964 1.562 1.00 0.09 C ATOM 102 C THR A 6 1.608 2.013 2.549 1.00 0.14 C ATOM 103 O THR A 6 1.762 2.377 3.711 1.00 0.34 O ATOM 104 CB THR A 6 -0.590 2.863 1.628 1.00 0.16 C ATOM 105 OG1 THR A 6 -1.089 3.241 2.892 1.00 0.35 O ATOM 106 CG2 THR A 6 -1.036 1.445 1.263 1.00 0.26 C ATOM 0 H THR A 6 0.497 2.585 -0.417 1.00 0.09 H new ATOM 0 HA THR A 6 1.269 3.956 1.863 1.00 0.09 H new ATOM 0 HB THR A 6 -1.005 3.562 0.902 1.00 0.16 H new ATOM 0 HG1 THR A 6 -2.066 3.164 2.894 1.00 0.35 H new ATOM 0 HG21 THR A 6 -2.123 1.381 1.313 1.00 0.26 H new ATOM 0 HG22 THR A 6 -0.704 1.208 0.252 1.00 0.26 H new ATOM 0 HG23 THR A 6 -0.599 0.734 1.964 1.00 0.26 H new ATOM 114 N CYS A 7 1.976 0.802 2.121 1.00 0.13 N ATOM 115 CA CYS A 7 2.921 -0.010 2.870 1.00 0.17 C ATOM 116 C CYS A 7 3.749 -0.871 1.923 1.00 0.21 C ATOM 117 O CYS A 7 4.180 -1.963 2.284 1.00 0.30 O ATOM 118 CB CYS A 7 2.186 -0.856 3.912 1.00 0.20 C ATOM 119 SG CYS A 7 1.303 -2.362 3.383 1.00 0.46 S ATOM 0 H CYS A 7 1.632 0.370 1.263 1.00 0.13 H new ATOM 0 HA CYS A 7 3.609 0.645 3.404 1.00 0.17 H new ATOM 0 HB2 CYS A 7 2.915 -1.152 4.666 1.00 0.20 H new ATOM 0 HB3 CYS A 7 1.462 -0.209 4.406 1.00 0.20 H new ATOM 124 N THR A 8 3.927 -0.392 0.694 1.00 0.15 N ATOM 125 CA THR A 8 4.490 -1.176 -0.394 1.00 0.16 C ATOM 126 C THR A 8 5.547 -0.355 -1.122 1.00 0.23 C ATOM 127 O THR A 8 6.511 -0.980 -1.615 1.00 1.70 O ATOM 128 CB THR A 8 3.376 -1.707 -1.318 1.00 0.15 C ATOM 129 OG1 THR A 8 2.985 -0.789 -2.315 1.00 0.28 O ATOM 130 CG2 THR A 8 2.108 -2.095 -0.547 1.00 0.21 C ATOM 131 OXT THR A 8 5.391 0.887 -1.135 1.00 1.49 O ATOM 0 H THR A 8 3.681 0.561 0.426 1.00 0.15 H new ATOM 0 HA THR A 8 4.991 -2.059 0.002 1.00 0.16 H new ATOM 0 HB THR A 8 3.826 -2.583 -1.785 1.00 0.15 H new ATOM 0 HG1 THR A 8 2.158 -0.341 -2.041 1.00 0.28 H new ATOM 0 HG21 THR A 8 1.356 -2.462 -1.245 1.00 0.21 H new ATOM 0 HG22 THR A 8 2.346 -2.877 0.175 1.00 0.21 H new ATOM 0 HG23 THR A 8 1.720 -1.222 -0.022 1.00 0.21 H new