USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -88:sc= 1.15 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -5.935 -3.886 1.987 1.00 1.88 N HETATM 2 CA DPN A 1 -4.633 -4.121 2.633 1.00 0.41 C HETATM 3 C DPN A 1 -3.799 -2.869 2.446 1.00 0.45 C HETATM 4 O DPN A 1 -4.026 -1.872 3.120 1.00 1.01 O HETATM 5 CB DPN A 1 -4.845 -4.428 4.112 1.00 2.44 C HETATM 6 CG DPN A 1 -3.704 -5.093 4.852 1.00 2.99 C HETATM 7 CD1 DPN A 1 -3.502 -6.481 4.723 1.00 3.21 C HETATM 8 CD2 DPN A 1 -2.918 -4.354 5.756 1.00 4.32 C HETATM 9 CE1 DPN A 1 -2.522 -7.126 5.498 1.00 4.28 C HETATM 10 CE2 DPN A 1 -1.941 -5.002 6.532 1.00 5.19 C HETATM 11 CZ DPN A 1 -1.745 -6.387 6.405 1.00 5.03 C HETATM 0 HZ DPN A 1 -0.990 -6.888 7.010 1.00 5.03 H new HETATM 0 HE2 DPN A 1 -1.335 -4.429 7.233 1.00 5.19 H new HETATM 0 HE1 DPN A 1 -2.365 -8.200 5.395 1.00 4.28 H new HETATM 0 HD2 DPN A 1 -3.067 -3.279 5.854 1.00 4.32 H new HETATM 0 HD1 DPN A 1 -4.106 -7.056 4.021 1.00 3.21 H new HETATM 0 HB3 DPN A 1 -5.078 -3.493 4.621 1.00 2.44 H new HETATM 0 HB2 DPN A 1 -5.724 -5.067 4.202 1.00 2.44 H new HETATM 0 HA DPN A 1 -4.119 -4.974 2.190 1.00 0.41 H new HETATM 0 H2 DPN A 1 -6.649 -4.614 2.000 1.00 1.88 H new HETATM 0 H DPN A 1 -6.123 -2.995 1.527 1.00 1.88 H new ATOM 23 N CYS A 2 -2.924 -2.873 1.449 1.00 0.41 N ATOM 24 CA CYS A 2 -2.098 -1.735 1.121 1.00 0.35 C ATOM 25 C CYS A 2 -2.175 -1.545 -0.386 1.00 0.40 C ATOM 26 O CYS A 2 -1.291 -1.964 -1.123 1.00 0.50 O ATOM 27 CB CYS A 2 -0.673 -2.007 1.605 1.00 0.44 C ATOM 28 SG CYS A 2 -0.401 -1.866 3.390 1.00 0.65 S ATOM 0 H CYS A 2 -2.772 -3.679 0.843 1.00 0.41 H new ATOM 0 HA CYS A 2 -2.434 -0.820 1.608 1.00 0.35 H new ATOM 0 HB2 CYS A 2 -0.390 -3.012 1.293 1.00 0.44 H new ATOM 0 HB3 CYS A 2 -0.000 -1.315 1.099 1.00 0.44 H new ATOM 33 N TYR A 3 -3.277 -0.956 -0.853 1.00 0.44 N ATOM 34 CA TYR A 3 -3.519 -0.768 -2.272 1.00 0.55 C ATOM 35 C TYR A 3 -2.869 0.540 -2.710 1.00 0.43 C ATOM 36 O TYR A 3 -3.529 1.557 -2.913 1.00 0.55 O ATOM 37 CB TYR A 3 -5.026 -0.803 -2.531 1.00 0.77 C ATOM 38 CG TYR A 3 -5.398 -0.733 -3.999 1.00 0.85 C ATOM 39 CD1 TYR A 3 -5.112 -1.820 -4.847 1.00 2.61 C ATOM 40 CD2 TYR A 3 -6.011 0.420 -4.521 1.00 1.48 C ATOM 41 CE1 TYR A 3 -5.438 -1.757 -6.213 1.00 2.71 C ATOM 42 CE2 TYR A 3 -6.345 0.488 -5.884 1.00 1.57 C ATOM 43 CZ TYR A 3 -6.059 -0.600 -6.738 1.00 1.20 C ATOM 44 OH TYR A 3 -6.380 -0.518 -8.059 1.00 1.42 O ATOM 0 H TYR A 3 -4.021 -0.599 -0.254 1.00 0.44 H new ATOM 0 HA TYR A 3 -3.074 -1.568 -2.863 1.00 0.55 H new ATOM 0 HB2 TYR A 3 -5.437 -1.718 -2.105 1.00 0.77 H new ATOM 0 HB3 TYR A 3 -5.494 0.030 -2.007 1.00 0.77 H new ATOM 0 HD1 TYR A 3 -4.641 -2.705 -4.447 1.00 2.61 H new ATOM 0 HD2 TYR A 3 -6.226 1.256 -3.872 1.00 1.48 H new ATOM 0 HE1 TYR A 3 -5.214 -2.592 -6.861 1.00 2.71 H new ATOM 0 HE2 TYR A 3 -6.821 1.373 -6.279 1.00 1.57 H new ATOM 0 HH TYR A 3 -6.801 0.348 -8.240 1.00 1.42 H new HETATM 54 N DTR A 4 -1.544 0.512 -2.808 1.00 0.33 N HETATM 55 CA DTR A 4 -0.744 1.653 -3.237 1.00 0.22 C HETATM 56 CB DTR A 4 -0.423 1.545 -4.735 1.00 0.26 C HETATM 57 CG DTR A 4 0.696 2.417 -5.229 1.00 0.54 C HETATM 58 CD1 DTR A 4 1.965 2.001 -5.434 1.00 1.45 C HETATM 59 NE1 DTR A 4 2.744 3.054 -5.864 1.00 1.53 N HETATM 60 CE2 DTR A 4 2.034 4.235 -5.872 1.00 0.85 C HETATM 61 CZ2 DTR A 4 2.383 5.565 -6.152 1.00 0.99 C HETATM 62 CH2 DTR A 4 1.414 6.573 -6.008 1.00 1.50 C HETATM 63 CZ3 DTR A 4 0.126 6.242 -5.551 1.00 1.95 C HETATM 64 CE3 DTR A 4 -0.205 4.904 -5.258 1.00 1.48 C HETATM 65 CD2 DTR A 4 0.725 3.862 -5.445 1.00 0.62 C HETATM 66 C DTR A 4 0.520 1.688 -2.397 1.00 0.17 C HETATM 67 O DTR A 4 0.819 0.737 -1.680 1.00 0.25 O HETATM 0 HZ3 DTR A 4 -0.621 7.025 -5.423 1.00 1.95 H new HETATM 0 HZ2 DTR A 4 3.393 5.813 -6.477 1.00 0.99 H new HETATM 0 HH2 DTR A 4 1.660 7.607 -6.250 1.00 1.50 H new HETATM 0 HE3 DTR A 4 -1.200 4.670 -4.879 1.00 1.48 H new HETATM 0 HE1 DTR A 4 3.722 2.970 -6.141 1.00 1.53 H new HETATM 0 HD1 DTR A 4 2.321 0.982 -5.282 1.00 1.45 H new HETATM 0 HB3 DTR A 4 -0.176 0.507 -4.960 1.00 0.26 H new HETATM 0 HB2 DTR A 4 -1.324 1.788 -5.299 1.00 0.26 H new HETATM 0 HA DTR A 4 -1.296 2.582 -3.094 1.00 0.22 H new ATOM 78 N LYS A 5 1.256 2.801 -2.420 1.00 0.30 N ATOM 79 CA LYS A 5 2.571 2.847 -1.799 1.00 0.34 C ATOM 80 C LYS A 5 2.503 2.832 -0.268 1.00 0.17 C ATOM 81 O LYS A 5 3.511 2.891 0.422 1.00 0.22 O ATOM 82 CB LYS A 5 3.398 4.014 -2.355 1.00 0.54 C ATOM 83 CG LYS A 5 3.270 5.341 -1.599 1.00 0.89 C ATOM 84 CD LYS A 5 1.841 5.868 -1.407 1.00 0.57 C ATOM 85 CE LYS A 5 1.327 6.572 -2.663 1.00 0.67 C ATOM 86 NZ LYS A 5 1.663 8.011 -2.657 1.00 1.06 N ATOM 0 H LYS A 5 0.962 3.673 -2.859 1.00 0.30 H new ATOM 0 HA LYS A 5 3.094 1.929 -2.067 1.00 0.34 H new ATOM 0 HB2 LYS A 5 4.448 3.721 -2.361 1.00 0.54 H new ATOM 0 HB3 LYS A 5 3.107 4.179 -3.392 1.00 0.54 H new ATOM 0 HG2 LYS A 5 3.728 5.223 -0.617 1.00 0.89 H new ATOM 0 HG3 LYS A 5 3.847 6.097 -2.131 1.00 0.89 H new ATOM 0 HD2 LYS A 5 1.178 5.040 -1.156 1.00 0.57 H new ATOM 0 HD3 LYS A 5 1.818 6.561 -0.566 1.00 0.57 H new ATOM 0 HE2 LYS A 5 1.758 6.101 -3.547 1.00 0.67 H new ATOM 0 HE3 LYS A 5 0.246 6.451 -2.732 1.00 0.67 H new ATOM 0 HZ1 LYS A 5 1.299 8.456 -3.524 1.00 1.06 H new ATOM 0 HZ2 LYS A 5 1.231 8.465 -1.827 1.00 1.06 H new ATOM 0 HZ3 LYS A 5 2.696 8.126 -2.616 1.00 1.06 H new ATOM 100 N THR A 6 1.285 2.794 0.270 1.00 0.15 N ATOM 101 CA THR A 6 0.959 2.928 1.670 1.00 0.13 C ATOM 102 C THR A 6 1.805 2.013 2.554 1.00 0.16 C ATOM 103 O THR A 6 2.250 2.435 3.619 1.00 0.33 O ATOM 104 CB THR A 6 -0.553 2.712 1.810 1.00 0.19 C ATOM 105 OG1 THR A 6 -0.984 2.920 3.132 1.00 0.25 O ATOM 106 CG2 THR A 6 -0.952 1.305 1.368 1.00 0.36 C ATOM 0 H THR A 6 0.454 2.660 -0.306 1.00 0.15 H new ATOM 0 HA THR A 6 1.206 3.927 2.030 1.00 0.13 H new ATOM 0 HB THR A 6 -1.037 3.443 1.162 1.00 0.19 H new ATOM 0 HG1 THR A 6 -1.952 2.776 3.187 1.00 0.25 H new ATOM 0 HG21 THR A 6 -2.029 1.181 1.478 1.00 0.36 H new ATOM 0 HG22 THR A 6 -0.675 1.159 0.324 1.00 0.36 H new ATOM 0 HG23 THR A 6 -0.437 0.570 1.986 1.00 0.36 H new ATOM 114 N CYS A 7 2.073 0.778 2.116 1.00 0.15 N ATOM 115 CA CYS A 7 3.103 -0.017 2.761 1.00 0.25 C ATOM 116 C CYS A 7 3.814 -0.880 1.731 1.00 0.27 C ATOM 117 O CYS A 7 4.248 -1.990 2.030 1.00 0.36 O ATOM 118 CB CYS A 7 2.515 -0.823 3.924 1.00 0.34 C ATOM 119 SG CYS A 7 1.569 -2.354 3.616 1.00 0.56 S ATOM 0 H CYS A 7 1.599 0.323 1.336 1.00 0.15 H new ATOM 0 HA CYS A 7 3.855 0.640 3.197 1.00 0.25 H new ATOM 0 HB2 CYS A 7 3.343 -1.085 4.583 1.00 0.34 H new ATOM 0 HB3 CYS A 7 1.864 -0.151 4.482 1.00 0.34 H new ATOM 124 N THR A 8 3.897 -0.372 0.502 1.00 0.23 N ATOM 125 CA THR A 8 4.418 -1.132 -0.624 1.00 0.26 C ATOM 126 C THR A 8 5.312 -0.234 -1.467 1.00 0.43 C ATOM 127 O THR A 8 6.317 -0.749 -1.999 1.00 1.63 O ATOM 128 CB THR A 8 3.276 -1.797 -1.419 1.00 0.22 C ATOM 129 OG1 THR A 8 2.818 -1.022 -2.502 1.00 0.39 O ATOM 130 CG2 THR A 8 2.047 -2.133 -0.570 1.00 0.23 C ATOM 131 OXT THR A 8 4.976 0.969 -1.535 1.00 1.67 O ATOM 0 H THR A 8 3.605 0.576 0.263 1.00 0.23 H new ATOM 0 HA THR A 8 5.036 -1.956 -0.267 1.00 0.26 H new ATOM 0 HB THR A 8 3.742 -2.713 -1.781 1.00 0.22 H new ATOM 0 HG1 THR A 8 2.116 -0.412 -2.194 1.00 0.39 H new ATOM 0 HG21 THR A 8 1.287 -2.598 -1.198 1.00 0.23 H new ATOM 0 HG22 THR A 8 2.331 -2.822 0.225 1.00 0.23 H new ATOM 0 HG23 THR A 8 1.646 -1.219 -0.132 1.00 0.23 H new TER 139 THR A 8