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+ -172:sc= -0.0238 (180deg=-0.0879) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -91:sc= 0.878 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -5.831 -3.849 2.922 1.00 1.30 N HETATM 2 CA DPN A 1 -4.425 -4.221 2.687 1.00 0.43 C HETATM 3 C DPN A 1 -3.698 -2.946 2.289 1.00 0.34 C HETATM 4 O DPN A 1 -3.944 -1.934 2.937 1.00 0.95 O HETATM 5 CB DPN A 1 -3.824 -4.830 3.964 1.00 2.10 C HETATM 6 CG DPN A 1 -2.895 -5.999 3.721 1.00 2.18 C HETATM 7 CD1 DPN A 1 -1.504 -5.863 3.893 1.00 3.26 C HETATM 8 CD2 DPN A 1 -3.435 -7.253 3.372 1.00 3.19 C HETATM 9 CE1 DPN A 1 -0.662 -6.975 3.722 1.00 4.00 C HETATM 10 CE2 DPN A 1 -2.592 -8.363 3.199 1.00 4.21 C HETATM 11 CZ DPN A 1 -1.205 -8.225 3.375 1.00 4.20 C HETATM 0 HZ DPN A 1 -0.550 -9.086 3.243 1.00 4.20 H new HETATM 0 HE2 DPN A 1 -3.014 -9.331 2.928 1.00 4.21 H new HETATM 0 HE1 DPN A 1 0.414 -6.868 3.859 1.00 4.00 H new HETATM 0 HD2 DPN A 1 -4.511 -7.362 3.236 1.00 3.19 H new HETATM 0 HD1 DPN A 1 -1.080 -4.895 4.159 1.00 3.26 H new HETATM 0 HB3 DPN A 1 -3.279 -4.054 4.500 1.00 2.10 H new HETATM 0 HB2 DPN A 1 -4.636 -5.156 4.614 1.00 2.10 H new HETATM 0 HA DPN A 1 -4.333 -4.971 1.901 1.00 0.43 H new HETATM 0 H2 DPN A 1 -6.507 -4.560 3.203 1.00 1.30 H new HETATM 0 H DPN A 1 -6.129 -2.881 2.804 1.00 1.30 H new ATOM 23 N CYS A 2 -2.889 -2.936 1.226 1.00 0.32 N ATOM 24 CA CYS A 2 -2.108 -1.764 0.882 1.00 0.25 C ATOM 25 C CYS A 2 -2.245 -1.517 -0.612 1.00 0.27 C ATOM 26 O CYS A 2 -1.395 -1.924 -1.396 1.00 0.30 O ATOM 27 CB CYS A 2 -0.657 -1.990 1.314 1.00 0.32 C ATOM 28 SG CYS A 2 -0.446 -2.072 3.113 1.00 0.53 S ATOM 0 H CYS A 2 -2.764 -3.728 0.596 1.00 0.32 H new ATOM 0 HA CYS A 2 -2.466 -0.875 1.401 1.00 0.25 H new ATOM 0 HB2 CYS A 2 -0.294 -2.917 0.870 1.00 0.32 H new ATOM 0 HB3 CYS A 2 -0.038 -1.184 0.919 1.00 0.32 H new ATOM 33 N TYR A 3 -3.342 -0.872 -1.013 1.00 0.33 N ATOM 34 CA TYR A 3 -3.620 -0.578 -2.409 1.00 0.35 C ATOM 35 C TYR A 3 -2.904 0.714 -2.792 1.00 0.27 C ATOM 36 O TYR A 3 -3.516 1.763 -2.973 1.00 0.40 O ATOM 37 CB TYR A 3 -5.139 -0.500 -2.610 1.00 0.48 C ATOM 38 CG TYR A 3 -5.610 -0.237 -4.029 1.00 0.44 C ATOM 39 CD1 TYR A 3 -5.037 -0.922 -5.119 1.00 2.08 C ATOM 40 CD2 TYR A 3 -6.659 0.675 -4.253 1.00 1.81 C ATOM 41 CE1 TYR A 3 -5.505 -0.694 -6.426 1.00 2.05 C ATOM 42 CE2 TYR A 3 -7.136 0.902 -5.555 1.00 1.98 C ATOM 43 CZ TYR A 3 -6.563 0.217 -6.648 1.00 0.80 C ATOM 44 OH TYR A 3 -7.045 0.437 -7.904 1.00 1.04 O ATOM 0 H TYR A 3 -4.062 -0.540 -0.371 1.00 0.33 H new ATOM 0 HA TYR A 3 -3.247 -1.365 -3.064 1.00 0.35 H new ATOM 0 HB2 TYR A 3 -5.579 -1.438 -2.270 1.00 0.48 H new ATOM 0 HB3 TYR A 3 -5.531 0.288 -1.966 1.00 0.48 H new ATOM 0 HD1 TYR A 3 -4.235 -1.625 -4.950 1.00 2.08 H new ATOM 0 HD2 TYR A 3 -7.099 1.203 -3.420 1.00 1.81 H new ATOM 0 HE1 TYR A 3 -5.056 -1.215 -7.259 1.00 2.05 H new ATOM 0 HE2 TYR A 3 -7.942 1.602 -5.720 1.00 1.98 H new ATOM 0 HH TYR A 3 -7.772 1.093 -7.865 1.00 1.04 H new HETATM 54 N DTR A 4 -1.581 0.637 -2.886 1.00 0.20 N HETATM 55 CA DTR A 4 -0.736 1.738 -3.312 1.00 0.14 C HETATM 56 CB DTR A 4 -0.499 1.642 -4.826 1.00 0.23 C HETATM 57 CG DTR A 4 0.614 2.485 -5.370 1.00 0.54 C HETATM 58 CD1 DTR A 4 1.790 2.002 -5.827 1.00 1.45 C HETATM 59 NE1 DTR A 4 2.602 3.044 -6.227 1.00 1.53 N HETATM 60 CE2 DTR A 4 1.996 4.264 -6.020 1.00 0.84 C HETATM 61 CZ2 DTR A 4 2.407 5.590 -6.230 1.00 0.97 C HETATM 62 CH2 DTR A 4 1.536 6.638 -5.893 1.00 1.51 C HETATM 63 CZ3 DTR A 4 0.280 6.351 -5.326 1.00 1.99 C HETATM 64 CE3 DTR A 4 -0.113 5.015 -5.105 1.00 1.52 C HETATM 65 CD2 DTR A 4 0.722 3.938 -5.468 1.00 0.64 C HETATM 66 C DTR A 4 0.560 1.666 -2.513 1.00 0.12 C HETATM 67 O DTR A 4 0.859 0.654 -1.889 1.00 0.29 O HETATM 0 HZ3 DTR A 4 -0.392 7.166 -5.056 1.00 1.99 H new HETATM 0 HZ2 DTR A 4 3.390 5.803 -6.650 1.00 0.97 H new HETATM 0 HH2 DTR A 4 1.832 7.672 -6.070 1.00 1.51 H new HETATM 0 HE3 DTR A 4 -1.080 4.811 -4.645 1.00 1.52 H new HETATM 0 HE1 DTR A 4 3.533 2.926 -6.626 1.00 1.53 H new HETATM 0 HD1 DTR A 4 2.058 0.946 -5.873 1.00 1.45 H new HETATM 0 HB3 DTR A 4 -0.296 0.601 -5.077 1.00 0.23 H new HETATM 0 HB2 DTR A 4 -1.421 1.919 -5.337 1.00 0.23 H new HETATM 0 HA DTR A 4 -1.206 2.703 -3.125 1.00 0.14 H new ATOM 78 N LYS A 5 1.310 2.765 -2.450 1.00 0.25 N ATOM 79 CA LYS A 5 2.597 2.808 -1.755 1.00 0.30 C ATOM 80 C LYS A 5 2.471 2.862 -0.228 1.00 0.21 C ATOM 81 O LYS A 5 3.433 3.090 0.493 1.00 0.33 O ATOM 82 CB LYS A 5 3.472 3.952 -2.287 1.00 0.47 C ATOM 83 CG LYS A 5 2.711 5.254 -2.558 1.00 1.09 C ATOM 84 CD LYS A 5 1.922 5.824 -1.378 1.00 0.51 C ATOM 85 CE LYS A 5 0.910 6.840 -1.902 1.00 1.30 C ATOM 86 NZ LYS A 5 1.568 7.973 -2.588 1.00 1.12 N ATOM 0 H LYS A 5 1.043 3.651 -2.879 1.00 0.25 H new ATOM 0 HA LYS A 5 3.091 1.862 -1.975 1.00 0.30 H new ATOM 0 HB2 LYS A 5 4.266 4.152 -1.567 1.00 0.47 H new ATOM 0 HB3 LYS A 5 3.953 3.627 -3.210 1.00 0.47 H new ATOM 0 HG2 LYS A 5 3.425 6.007 -2.890 1.00 1.09 H new ATOM 0 HG3 LYS A 5 2.020 5.083 -3.384 1.00 1.09 H new ATOM 0 HD2 LYS A 5 1.410 5.023 -0.845 1.00 0.51 H new ATOM 0 HD3 LYS A 5 2.598 6.298 -0.667 1.00 0.51 H new ATOM 0 HE2 LYS A 5 0.225 6.347 -2.592 1.00 1.30 H new ATOM 0 HE3 LYS A 5 0.311 7.216 -1.073 1.00 1.30 H new ATOM 0 HZ1 LYS A 5 0.861 8.703 -2.808 1.00 1.12 H new ATOM 0 HZ2 LYS A 5 2.300 8.376 -1.969 1.00 1.12 H new ATOM 0 HZ3 LYS A 5 2.006 7.638 -3.470 1.00 1.12 H new ATOM 100 N THR A 6 1.253 2.718 0.280 1.00 0.13 N ATOM 101 CA THR A 6 0.910 2.873 1.681 1.00 0.16 C ATOM 102 C THR A 6 1.739 1.948 2.578 1.00 0.16 C ATOM 103 O THR A 6 2.164 2.362 3.655 1.00 0.29 O ATOM 104 CB THR A 6 -0.603 2.680 1.806 1.00 0.21 C ATOM 105 OG1 THR A 6 -1.039 2.843 3.134 1.00 0.28 O ATOM 106 CG2 THR A 6 -1.015 1.302 1.297 1.00 0.31 C ATOM 0 H THR A 6 0.448 2.481 -0.299 1.00 0.13 H new ATOM 0 HA THR A 6 1.162 3.872 2.037 1.00 0.16 H new ATOM 0 HB THR A 6 -1.077 3.447 1.193 1.00 0.21 H new ATOM 0 HG1 THR A 6 -2.010 2.715 3.178 1.00 0.28 H new ATOM 0 HG21 THR A 6 -2.094 1.186 1.395 1.00 0.31 H new ATOM 0 HG22 THR A 6 -0.733 1.202 0.249 1.00 0.31 H new ATOM 0 HG23 THR A 6 -0.513 0.532 1.883 1.00 0.31 H new ATOM 114 N CYS A 7 2.017 0.716 2.140 1.00 0.15 N ATOM 115 CA CYS A 7 3.017 -0.105 2.809 1.00 0.20 C ATOM 116 C CYS A 7 3.802 -0.923 1.794 1.00 0.24 C ATOM 117 O CYS A 7 4.289 -2.010 2.099 1.00 0.35 O ATOM 118 CB CYS A 7 2.370 -0.988 3.880 1.00 0.27 C ATOM 119 SG CYS A 7 1.518 -2.524 3.393 1.00 0.55 S ATOM 0 H CYS A 7 1.569 0.275 1.337 1.00 0.15 H new ATOM 0 HA CYS A 7 3.724 0.551 3.318 1.00 0.20 H new ATOM 0 HB2 CYS A 7 3.149 -1.260 4.592 1.00 0.27 H new ATOM 0 HB3 CYS A 7 1.649 -0.372 4.417 1.00 0.27 H new ATOM 124 N THR A 8 3.889 -0.408 0.571 1.00 0.18 N ATOM 125 CA THR A 8 4.458 -1.136 -0.552 1.00 0.20 C ATOM 126 C THR A 8 5.359 -0.190 -1.337 1.00 0.33 C ATOM 127 O THR A 8 5.020 1.013 -1.339 1.00 1.82 O ATOM 128 CB THR A 8 3.351 -1.815 -1.389 1.00 0.19 C ATOM 129 OG1 THR A 8 3.006 -1.115 -2.563 1.00 0.36 O ATOM 130 CG2 THR A 8 2.044 -2.045 -0.622 1.00 0.19 C ATOM 131 OXT THR A 8 6.379 -0.669 -1.873 1.00 1.56 O ATOM 0 H THR A 8 3.565 0.529 0.333 1.00 0.18 H new ATOM 0 HA THR A 8 5.083 -1.960 -0.208 1.00 0.20 H new ATOM 0 HB THR A 8 3.813 -2.769 -1.643 1.00 0.19 H new ATOM 0 HG1 THR A 8 2.270 -0.497 -2.371 1.00 0.36 H new ATOM 0 HG21 THR A 8 1.317 -2.525 -1.277 1.00 0.19 H new ATOM 0 HG22 THR A 8 2.235 -2.686 0.239 1.00 0.19 H new ATOM 0 HG23 THR A 8 1.649 -1.088 -0.281 1.00 0.19 H new TER 139 THR A 8