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=-0.0742) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -101:sc= 0.69 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -4.481 -4.088 3.713 1.00 1.25 N HETATM 2 CA DPN A 1 -4.588 -4.295 2.259 1.00 0.32 C HETATM 3 C DPN A 1 -3.335 -3.701 1.638 1.00 0.99 C HETATM 4 O DPN A 1 -2.289 -4.328 1.661 1.00 2.96 O HETATM 5 CB DPN A 1 -4.792 -5.780 1.920 1.00 1.62 C HETATM 6 CG DPN A 1 -3.914 -6.722 2.724 1.00 2.20 C HETATM 7 CD1 DPN A 1 -2.658 -7.114 2.229 1.00 2.91 C HETATM 8 CD2 DPN A 1 -4.323 -7.142 4.004 1.00 3.68 C HETATM 9 CE1 DPN A 1 -1.799 -7.893 3.021 1.00 3.83 C HETATM 10 CE2 DPN A 1 -3.462 -7.919 4.798 1.00 4.64 C HETATM 11 CZ DPN A 1 -2.198 -8.289 4.309 1.00 4.37 C HETATM 0 HZ DPN A 1 -1.527 -8.883 4.929 1.00 4.37 H new HETATM 0 HE2 DPN A 1 -3.775 -8.235 5.793 1.00 4.64 H new HETATM 0 HE1 DPN A 1 -0.823 -8.190 2.637 1.00 3.83 H new HETATM 0 HD2 DPN A 1 -5.308 -6.864 4.379 1.00 3.68 H new HETATM 0 HD1 DPN A 1 -2.350 -6.812 1.228 1.00 2.91 H new HETATM 0 HB3 DPN A 1 -5.837 -6.041 2.089 1.00 1.62 H new HETATM 0 HB2 DPN A 1 -4.593 -5.931 0.859 1.00 1.62 H new HETATM 0 HA DPN A 1 -5.466 -3.796 1.848 1.00 0.32 H new HETATM 0 H2 DPN A 1 -5.224 -4.414 4.331 1.00 1.25 H new HETATM 0 H DPN A 1 -3.664 -3.618 4.102 1.00 1.25 H new ATOM 23 N CYS A 2 -3.448 -2.454 1.178 1.00 0.61 N ATOM 24 CA CYS A 2 -2.398 -1.531 0.781 1.00 0.27 C ATOM 25 C CYS A 2 -2.535 -1.341 -0.716 1.00 0.24 C ATOM 26 O CYS A 2 -1.754 -1.865 -1.502 1.00 0.27 O ATOM 27 CB CYS A 2 -0.979 -1.909 1.224 1.00 0.31 C ATOM 28 SG CYS A 2 -0.736 -1.832 3.024 1.00 0.56 S ATOM 0 H CYS A 2 -4.369 -2.030 1.065 1.00 0.61 H new ATOM 0 HA CYS A 2 -2.538 -0.589 1.312 1.00 0.27 H new ATOM 0 HB2 CYS A 2 -0.756 -2.918 0.878 1.00 0.31 H new ATOM 0 HB3 CYS A 2 -0.266 -1.241 0.740 1.00 0.31 H new ATOM 33 N TYR A 3 -3.573 -0.595 -1.102 1.00 0.26 N ATOM 34 CA TYR A 3 -3.886 -0.296 -2.487 1.00 0.28 C ATOM 35 C TYR A 3 -3.050 0.908 -2.922 1.00 0.26 C ATOM 36 O TYR A 3 -3.556 1.975 -3.257 1.00 0.48 O ATOM 37 CB TYR A 3 -5.398 -0.066 -2.604 1.00 0.33 C ATOM 38 CG TYR A 3 -5.890 0.220 -4.008 1.00 0.52 C ATOM 39 CD1 TYR A 3 -5.753 -0.752 -5.016 1.00 1.44 C ATOM 40 CD2 TYR A 3 -6.485 1.460 -4.304 1.00 1.97 C ATOM 41 CE1 TYR A 3 -6.206 -0.482 -6.319 1.00 1.47 C ATOM 42 CE2 TYR A 3 -6.945 1.736 -5.602 1.00 2.19 C ATOM 43 CZ TYR A 3 -6.807 0.762 -6.617 1.00 1.09 C ATOM 44 OH TYR A 3 -7.245 1.010 -7.882 1.00 1.37 O ATOM 0 H TYR A 3 -4.228 -0.177 -0.441 1.00 0.26 H new ATOM 0 HA TYR A 3 -3.635 -1.119 -3.155 1.00 0.28 H new ATOM 0 HB2 TYR A 3 -5.916 -0.947 -2.225 1.00 0.33 H new ATOM 0 HB3 TYR A 3 -5.675 0.768 -1.960 1.00 0.33 H new ATOM 0 HD1 TYR A 3 -5.300 -1.706 -4.789 1.00 1.44 H new ATOM 0 HD2 TYR A 3 -6.589 2.204 -3.528 1.00 1.97 H new ATOM 0 HE1 TYR A 3 -6.095 -1.226 -7.094 1.00 1.47 H new ATOM 0 HE2 TYR A 3 -7.402 2.689 -5.824 1.00 2.19 H new ATOM 0 HH TYR A 3 -7.634 1.908 -7.923 1.00 1.37 H new HETATM 54 N DTR A 4 -1.734 0.730 -2.874 1.00 0.20 N HETATM 55 CA DTR A 4 -0.739 1.670 -3.345 1.00 0.15 C HETATM 56 CB DTR A 4 -0.439 1.351 -4.815 1.00 0.35 C HETATM 57 CG DTR A 4 0.756 2.030 -5.409 1.00 0.65 C HETATM 58 CD1 DTR A 4 1.882 1.403 -5.811 1.00 1.60 C HETATM 59 NE1 DTR A 4 2.783 2.328 -6.296 1.00 1.70 N HETATM 60 CE2 DTR A 4 2.286 3.612 -6.208 1.00 0.87 C HETATM 61 CZ2 DTR A 4 2.808 4.872 -6.537 1.00 0.79 C HETATM 62 CH2 DTR A 4 2.034 6.019 -6.294 1.00 1.06 C HETATM 63 CZ3 DTR A 4 0.764 5.895 -5.700 1.00 1.60 C HETATM 64 CE3 DTR A 4 0.258 4.624 -5.361 1.00 1.23 C HETATM 65 CD2 DTR A 4 0.992 3.451 -5.631 1.00 0.46 C HETATM 66 C DTR A 4 0.492 1.525 -2.455 1.00 0.15 C HETATM 67 O DTR A 4 0.571 0.595 -1.653 1.00 0.20 O HETATM 0 HZ3 DTR A 4 0.169 6.786 -5.501 1.00 1.60 H new HETATM 0 HZ2 DTR A 4 3.802 4.960 -6.976 1.00 0.79 H new HETATM 0 HH2 DTR A 4 2.416 7.003 -6.565 1.00 1.06 H new HETATM 0 HE3 DTR A 4 -0.718 4.547 -4.882 1.00 1.23 H new HETATM 0 HE1 DTR A 4 3.701 2.092 -6.672 1.00 1.70 H new HETATM 0 HD1 DTR A 4 2.053 0.328 -5.760 1.00 1.60 H new HETATM 0 HB3 DTR A 4 -0.304 0.274 -4.911 1.00 0.35 H new HETATM 0 HB2 DTR A 4 -1.314 1.616 -5.408 1.00 0.35 H new HETATM 0 HA DTR A 4 -1.081 2.704 -3.291 1.00 0.15 H new ATOM 78 N LYS A 5 1.424 2.477 -2.518 1.00 0.19 N ATOM 79 CA LYS A 5 2.697 2.459 -1.793 1.00 0.17 C ATOM 80 C LYS A 5 2.556 2.769 -0.300 1.00 0.12 C ATOM 81 O LYS A 5 3.488 3.200 0.366 1.00 0.41 O ATOM 82 CB LYS A 5 3.699 3.415 -2.458 1.00 0.29 C ATOM 83 CG LYS A 5 3.117 4.780 -2.847 1.00 1.05 C ATOM 84 CD LYS A 5 2.356 5.536 -1.751 1.00 0.32 C ATOM 85 CE LYS A 5 1.513 6.637 -2.390 1.00 0.67 C ATOM 86 NZ LYS A 5 2.342 7.621 -3.116 1.00 0.83 N ATOM 0 H LYS A 5 1.310 3.311 -3.095 1.00 0.19 H new ATOM 0 HA LYS A 5 3.074 1.438 -1.851 1.00 0.17 H new ATOM 0 HB2 LYS A 5 4.537 3.572 -1.779 1.00 0.29 H new ATOM 0 HB3 LYS A 5 4.099 2.937 -3.352 1.00 0.29 H new ATOM 0 HG2 LYS A 5 3.934 5.413 -3.194 1.00 1.05 H new ATOM 0 HG3 LYS A 5 2.444 4.636 -3.692 1.00 1.05 H new ATOM 0 HD2 LYS A 5 1.717 4.849 -1.196 1.00 0.32 H new ATOM 0 HD3 LYS A 5 3.057 5.967 -1.037 1.00 0.32 H new ATOM 0 HE2 LYS A 5 0.795 6.190 -3.078 1.00 0.67 H new ATOM 0 HE3 LYS A 5 0.938 7.148 -1.617 1.00 0.67 H new ATOM 0 HZ1 LYS A 5 1.752 8.428 -3.403 1.00 0.83 H new ATOM 0 HZ2 LYS A 5 3.107 7.955 -2.496 1.00 0.83 H new ATOM 0 HZ3 LYS A 5 2.751 7.174 -3.961 1.00 0.83 H new ATOM 100 N THR A 6 1.346 2.641 0.230 1.00 0.12 N ATOM 101 CA THR A 6 1.025 2.991 1.598 1.00 0.14 C ATOM 102 C THR A 6 1.832 2.123 2.569 1.00 0.21 C ATOM 103 O THR A 6 2.294 2.604 3.599 1.00 0.41 O ATOM 104 CB THR A 6 -0.493 2.871 1.782 1.00 0.20 C ATOM 105 OG1 THR A 6 -0.858 2.987 3.137 1.00 0.31 O ATOM 106 CG2 THR A 6 -1.023 1.551 1.227 1.00 0.27 C ATOM 0 H THR A 6 0.548 2.283 -0.294 1.00 0.12 H new ATOM 0 HA THR A 6 1.305 4.021 1.820 1.00 0.14 H new ATOM 0 HB THR A 6 -0.941 3.693 1.223 1.00 0.20 H new ATOM 0 HG1 THR A 6 -1.831 2.908 3.222 1.00 0.31 H new ATOM 0 HG21 THR A 6 -2.102 1.501 1.375 1.00 0.27 H new ATOM 0 HG22 THR A 6 -0.799 1.488 0.162 1.00 0.27 H new ATOM 0 HG23 THR A 6 -0.547 0.720 1.747 1.00 0.27 H new ATOM 114 N CYS A 7 2.036 0.848 2.222 1.00 0.17 N ATOM 115 CA CYS A 7 2.919 -0.034 2.969 1.00 0.20 C ATOM 116 C CYS A 7 3.734 -0.892 2.009 1.00 0.24 C ATOM 117 O CYS A 7 4.178 -1.981 2.363 1.00 0.33 O ATOM 118 CB CYS A 7 2.105 -0.886 3.947 1.00 0.24 C ATOM 119 SG CYS A 7 1.212 -2.357 3.332 1.00 0.47 S ATOM 0 H CYS A 7 1.592 0.406 1.417 1.00 0.17 H new ATOM 0 HA CYS A 7 3.619 0.561 3.555 1.00 0.20 H new ATOM 0 HB2 CYS A 7 2.784 -1.220 4.732 1.00 0.24 H new ATOM 0 HB3 CYS A 7 1.371 -0.232 4.418 1.00 0.24 H new ATOM 124 N THR A 8 3.881 -0.413 0.776 1.00 0.19 N ATOM 125 CA THR A 8 4.420 -1.185 -0.329 1.00 0.20 C ATOM 126 C THR A 8 5.404 -0.315 -1.102 1.00 0.24 C ATOM 127 O THR A 8 5.208 0.921 -1.058 1.00 1.70 O ATOM 128 CB THR A 8 3.279 -1.769 -1.189 1.00 0.26 C ATOM 129 OG1 THR A 8 2.898 -0.948 -2.271 1.00 0.34 O ATOM 130 CG2 THR A 8 2.007 -2.054 -0.383 1.00 0.32 C ATOM 131 OXT THR A 8 6.354 -0.890 -1.673 1.00 1.64 O ATOM 0 H THR A 8 3.623 0.539 0.518 1.00 0.19 H new ATOM 0 HA THR A 8 4.975 -2.050 0.033 1.00 0.20 H new ATOM 0 HB THR A 8 3.711 -2.696 -1.567 1.00 0.26 H new ATOM 0 HG1 THR A 8 2.081 -0.459 -2.039 1.00 0.34 H new ATOM 0 HG21 THR A 8 1.242 -2.463 -1.043 1.00 0.32 H new ATOM 0 HG22 THR A 8 2.229 -2.774 0.405 1.00 0.32 H new ATOM 0 HG23 THR A 8 1.644 -1.128 0.063 1.00 0.32 H new TER 139 THR A 8