USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 65 hydrogens (21 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 NoAdj-H: A 4 DTR HN2 : A 4 DTR N : A 3 TYR C :(H bumps) USER MOD NoAdj-H: A 4 DTR H : A 4 DTR N : A 3 TYR C :(H bumps) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0442) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 32:sc= 0.646 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -5.217 -4.368 3.662 1.00 0.97 N HETATM 2 CA DPN A 1 -4.792 -4.206 2.261 1.00 0.41 C HETATM 3 C DPN A 1 -3.847 -3.012 2.191 1.00 0.34 C HETATM 4 O DPN A 1 -3.848 -2.220 3.127 1.00 0.83 O HETATM 5 CB DPN A 1 -4.216 -5.512 1.687 1.00 1.51 C HETATM 6 CG DPN A 1 -3.010 -6.093 2.406 1.00 1.93 C HETATM 7 CD1 DPN A 1 -3.171 -7.176 3.292 1.00 2.82 C HETATM 8 CD2 DPN A 1 -1.716 -5.603 2.145 1.00 2.80 C HETATM 9 CE1 DPN A 1 -2.050 -7.754 3.915 1.00 3.82 C HETATM 10 CE2 DPN A 1 -0.598 -6.169 2.779 1.00 3.70 C HETATM 11 CZ DPN A 1 -0.764 -7.247 3.662 1.00 4.03 C HETATM 0 HZ DPN A 1 0.103 -7.690 4.151 1.00 4.03 H new HETATM 0 HE2 DPN A 1 0.398 -5.771 2.585 1.00 3.70 H new HETATM 0 HE1 DPN A 1 -2.179 -8.596 4.595 1.00 3.82 H new HETATM 0 HD2 DPN A 1 -1.581 -4.778 1.445 1.00 2.80 H new HETATM 0 HD1 DPN A 1 -4.168 -7.568 3.496 1.00 2.82 H new HETATM 0 HB3 DPN A 1 -5.007 -6.262 1.685 1.00 1.51 H new HETATM 0 HB2 DPN A 1 -3.941 -5.336 0.647 1.00 1.51 H new HETATM 0 HA DPN A 1 -5.646 -3.994 1.617 1.00 0.41 H new HETATM 0 H2 DPN A 1 -5.857 -5.120 3.917 1.00 0.97 H new HETATM 0 H DPN A 1 -4.871 -3.728 4.377 1.00 0.97 H new ATOM 23 N CYS A 2 -3.095 -2.843 1.101 1.00 0.25 N ATOM 24 CA CYS A 2 -2.239 -1.690 0.880 1.00 0.17 C ATOM 25 C CYS A 2 -2.334 -1.380 -0.606 1.00 0.18 C ATOM 26 O CYS A 2 -1.521 -1.844 -1.398 1.00 0.21 O ATOM 27 CB CYS A 2 -0.793 -1.985 1.301 1.00 0.27 C ATOM 28 SG CYS A 2 -0.536 -2.114 3.090 1.00 0.54 S ATOM 0 H CYS A 2 -3.068 -3.519 0.338 1.00 0.25 H new ATOM 0 HA CYS A 2 -2.556 -0.837 1.480 1.00 0.17 H new ATOM 0 HB2 CYS A 2 -0.476 -2.918 0.834 1.00 0.27 H new ATOM 0 HB3 CYS A 2 -0.148 -1.198 0.911 1.00 0.27 H new ATOM 33 N TYR A 3 -3.389 -0.667 -0.998 1.00 0.20 N ATOM 34 CA TYR A 3 -3.690 -0.423 -2.397 1.00 0.23 C ATOM 35 C TYR A 3 -2.941 0.825 -2.849 1.00 0.21 C ATOM 36 O TYR A 3 -3.507 1.906 -2.991 1.00 0.34 O ATOM 37 CB TYR A 3 -5.209 -0.310 -2.558 1.00 0.33 C ATOM 38 CG TYR A 3 -5.682 -0.217 -3.992 1.00 0.41 C ATOM 39 CD1 TYR A 3 -5.678 -1.364 -4.808 1.00 1.73 C ATOM 40 CD2 TYR A 3 -6.145 1.009 -4.504 1.00 1.61 C ATOM 41 CE1 TYR A 3 -6.152 -1.293 -6.130 1.00 1.78 C ATOM 42 CE2 TYR A 3 -6.624 1.087 -5.822 1.00 1.69 C ATOM 43 CZ TYR A 3 -6.635 -0.065 -6.640 1.00 0.75 C ATOM 44 OH TYR A 3 -7.118 0.021 -7.911 1.00 0.94 O ATOM 0 H TYR A 3 -4.055 -0.245 -0.351 1.00 0.20 H new ATOM 0 HA TYR A 3 -3.358 -1.243 -3.033 1.00 0.23 H new ATOM 0 HB2 TYR A 3 -5.677 -1.176 -2.090 1.00 0.33 H new ATOM 0 HB3 TYR A 3 -5.555 0.571 -2.017 1.00 0.33 H new ATOM 0 HD1 TYR A 3 -5.310 -2.301 -4.418 1.00 1.73 H new ATOM 0 HD2 TYR A 3 -6.132 1.892 -3.882 1.00 1.61 H new ATOM 0 HE1 TYR A 3 -6.147 -2.174 -6.755 1.00 1.78 H new ATOM 0 HE2 TYR A 3 -6.984 2.028 -6.210 1.00 1.69 H new ATOM 0 HH TYR A 3 -7.407 0.940 -8.090 1.00 0.94 H new HETATM 54 N DTR A 4 -1.633 0.670 -3.025 1.00 0.15 N HETATM 55 CA DTR A 4 -0.722 1.731 -3.406 1.00 0.13 C HETATM 56 CB DTR A 4 -0.326 1.550 -4.876 1.00 0.24 C HETATM 57 CG DTR A 4 0.892 2.294 -5.333 1.00 0.56 C HETATM 58 CD1 DTR A 4 2.119 1.751 -5.479 1.00 1.52 C HETATM 59 NE1 DTR A 4 3.005 2.706 -5.931 1.00 1.61 N HETATM 60 CE2 DTR A 4 2.406 3.944 -6.024 1.00 0.79 C HETATM 61 CZ2 DTR A 4 2.874 5.219 -6.378 1.00 0.74 C HETATM 62 CH2 DTR A 4 1.994 6.312 -6.319 1.00 1.11 C HETATM 63 CZ3 DTR A 4 0.673 6.124 -5.873 1.00 1.64 C HETATM 64 CE3 DTR A 4 0.221 4.841 -5.509 1.00 1.25 C HETATM 65 CD2 DTR A 4 1.061 3.715 -5.611 1.00 0.41 C HETATM 66 C DTR A 4 0.476 1.655 -2.469 1.00 0.13 C HETATM 67 O DTR A 4 0.595 0.718 -1.687 1.00 0.18 O HETATM 0 HZ3 DTR A 4 -0.004 6.976 -5.809 1.00 1.64 H new HETATM 0 HZ2 DTR A 4 3.908 5.359 -6.695 1.00 0.74 H new HETATM 0 HH2 DTR A 4 2.334 7.304 -6.618 1.00 1.11 H new HETATM 0 HE3 DTR A 4 -0.798 4.717 -5.142 1.00 1.25 H new HETATM 0 HE1 DTR A 4 3.980 2.520 -6.167 1.00 1.61 H new HETATM 0 HD1 DTR A 4 2.372 0.711 -5.270 1.00 1.52 H new HETATM 0 HB3 DTR A 4 -0.166 0.487 -5.059 1.00 0.24 H new HETATM 0 HB2 DTR A 4 -1.167 1.857 -5.497 1.00 0.24 H new HETATM 0 HA DTR A 4 -1.178 2.717 -3.318 1.00 0.13 H new ATOM 78 N LYS A 5 1.331 2.679 -2.476 1.00 0.19 N ATOM 79 CA LYS A 5 2.629 2.632 -1.817 1.00 0.16 C ATOM 80 C LYS A 5 2.532 2.670 -0.291 1.00 0.10 C ATOM 81 O LYS A 5 3.532 2.695 0.415 1.00 0.29 O ATOM 82 CB LYS A 5 3.539 3.732 -2.380 1.00 0.28 C ATOM 83 CG LYS A 5 3.447 5.097 -1.686 1.00 0.75 C ATOM 84 CD LYS A 5 2.045 5.698 -1.483 1.00 0.35 C ATOM 85 CE LYS A 5 1.475 6.394 -2.721 1.00 0.61 C ATOM 86 NZ LYS A 5 2.167 7.668 -3.009 1.00 0.80 N ATOM 0 H LYS A 5 1.138 3.566 -2.942 1.00 0.19 H new ATOM 0 HA LYS A 5 3.081 1.665 -2.040 1.00 0.16 H new ATOM 0 HB2 LYS A 5 4.571 3.387 -2.325 1.00 0.28 H new ATOM 0 HB3 LYS A 5 3.304 3.866 -3.436 1.00 0.28 H new ATOM 0 HG2 LYS A 5 3.920 5.010 -0.708 1.00 0.75 H new ATOM 0 HG3 LYS A 5 4.037 5.808 -2.263 1.00 0.75 H new ATOM 0 HD2 LYS A 5 1.362 4.904 -1.180 1.00 0.35 H new ATOM 0 HD3 LYS A 5 2.085 6.415 -0.663 1.00 0.35 H new ATOM 0 HE2 LYS A 5 1.563 5.731 -3.582 1.00 0.61 H new ATOM 0 HE3 LYS A 5 0.412 6.584 -2.572 1.00 0.61 H new ATOM 0 HZ1 LYS A 5 1.656 8.179 -3.757 1.00 0.80 H new ATOM 0 HZ2 LYS A 5 2.194 8.251 -2.148 1.00 0.80 H new ATOM 0 HZ3 LYS A 5 3.138 7.472 -3.325 1.00 0.80 H new ATOM 100 N THR A 6 1.308 2.701 0.226 1.00 0.09 N ATOM 101 CA THR A 6 0.942 2.899 1.610 1.00 0.10 C ATOM 102 C THR A 6 1.660 1.942 2.562 1.00 0.15 C ATOM 103 O THR A 6 1.857 2.294 3.721 1.00 0.31 O ATOM 104 CB THR A 6 -0.579 2.753 1.688 1.00 0.14 C ATOM 105 OG1 THR A 6 -1.082 3.107 2.957 1.00 0.25 O ATOM 106 CG2 THR A 6 -0.988 1.323 1.334 1.00 0.33 C ATOM 0 H THR A 6 0.486 2.578 -0.366 1.00 0.09 H new ATOM 0 HA THR A 6 1.255 3.890 1.938 1.00 0.10 H new ATOM 0 HB THR A 6 -1.013 3.443 0.964 1.00 0.14 H new ATOM 0 HG1 THR A 6 -2.056 3.001 2.964 1.00 0.25 H new ATOM 0 HG21 THR A 6 -2.072 1.230 1.393 1.00 0.33 H new ATOM 0 HG22 THR A 6 -0.658 1.090 0.322 1.00 0.33 H new ATOM 0 HG23 THR A 6 -0.526 0.628 2.035 1.00 0.33 H new ATOM 114 N CYS A 7 2.016 0.735 2.113 1.00 0.14 N ATOM 115 CA CYS A 7 2.978 -0.082 2.836 1.00 0.18 C ATOM 116 C CYS A 7 3.833 -0.878 1.857 1.00 0.23 C ATOM 117 O CYS A 7 4.300 -1.969 2.176 1.00 0.34 O ATOM 118 CB CYS A 7 2.272 -0.983 3.855 1.00 0.24 C ATOM 119 SG CYS A 7 1.451 -2.514 3.294 1.00 0.55 S ATOM 0 H CYS A 7 1.653 0.310 1.260 1.00 0.14 H new ATOM 0 HA CYS A 7 3.645 0.570 3.400 1.00 0.18 H new ATOM 0 HB2 CYS A 7 3.010 -1.266 4.606 1.00 0.24 H new ATOM 0 HB3 CYS A 7 1.520 -0.377 4.360 1.00 0.24 H new ATOM 124 N THR A 8 3.993 -0.343 0.646 1.00 0.18 N ATOM 125 CA THR A 8 4.580 -1.070 -0.464 1.00 0.19 C ATOM 126 C THR A 8 5.623 -0.185 -1.150 1.00 0.25 C ATOM 127 O THR A 8 6.815 -0.371 -0.835 1.00 1.63 O ATOM 128 CB THR A 8 3.474 -1.660 -1.376 1.00 0.17 C ATOM 129 OG1 THR A 8 3.012 -0.796 -2.391 1.00 0.24 O ATOM 130 CG2 THR A 8 2.220 -2.085 -0.597 1.00 0.23 C ATOM 131 OXT THR A 8 5.211 0.674 -1.963 1.00 1.50 O ATOM 0 H THR A 8 3.716 0.611 0.414 1.00 0.18 H new ATOM 0 HA THR A 8 5.128 -1.948 -0.123 1.00 0.19 H new ATOM 0 HB THR A 8 3.986 -2.512 -1.823 1.00 0.17 H new ATOM 0 HG1 THR A 8 3.746 -0.218 -2.688 1.00 0.24 H new ATOM 0 HG21 THR A 8 1.482 -2.490 -1.289 1.00 0.23 H new ATOM 0 HG22 THR A 8 2.487 -2.847 0.135 1.00 0.23 H new ATOM 0 HG23 THR A 8 1.800 -1.220 -0.084 1.00 0.23 H new TER 139 THR A 8