USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 62 hydrogens (48 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 3 DGL H : A 3 DGL N : A 2 MGG C :(H bumps) USER MOD NoAdj-H: A 5 DAR H2 : A 5 DAR N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 DAR H : A 5 DAR N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 6 DIL H2 : A 6 DIL N : A 5 DAR C :(H bumps) USER MOD NoAdj-H: A 6 DIL H : A 6 DIL N : A 5 DAR C :(H bumps) USER MOD Single : A 2 MGG O1 : rot 165:sc= 0 USER MOD Single : A 3 DGL OE2 : rot 180:sc= 0 USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N MGG A 2 -0.993 0.686 -1.414 1.00 0.00 N HETATM 2 CA MGG A 2 -1.325 0.742 0.041 1.00 0.00 C HETATM 3 CB MGG A 2 -1.840 2.154 0.445 1.00 0.00 C HETATM 4 CG MGG A 2 -3.235 2.577 -0.084 1.00 0.00 C HETATM 5 CD MGG A 2 -4.441 1.700 0.327 1.00 0.00 C HETATM 6 NE MGG A 2 -4.638 1.623 1.801 1.00 0.00 N HETATM 7 CZ MGG A 2 -4.531 0.504 2.545 1.00 0.00 C HETATM 8 NH1 MGG A 2 -4.308 -0.710 2.049 1.00 0.00 N HETATM 9 NH2 MGG A 2 -4.657 0.618 3.853 1.00 0.00 N HETATM 10 C3 MGG A 2 -0.890 -0.470 -2.092 1.00 0.00 C HETATM 11 O3 MGG A 2 -1.030 -1.577 -1.570 1.00 0.00 O HETATM 12 C2 MGG A 2 -0.553 -0.372 -3.585 1.00 0.00 C HETATM 13 C1 MGG A 2 -1.775 -0.673 -4.452 1.00 0.00 C HETATM 14 O12 MGG A 2 -2.536 0.195 -4.876 1.00 0.00 O HETATM 15 O1 MGG A 2 -1.921 -2.012 -4.701 1.00 0.00 O HETATM 16 C MGG A 2 -0.205 0.200 0.985 1.00 0.00 C HETATM 17 O MGG A 2 -0.357 -0.922 1.475 1.00 0.00 O HETATM 0 HH22 MGG A 2 -4.582 -0.208 4.447 1.00 0.00 H new HETATM 0 HH21 MGG A 2 -4.830 1.532 4.271 1.00 0.00 H new HETATM 0 HH12 MGG A 2 -4.239 -1.512 2.675 1.00 0.00 H new HETATM 0 HH11 MGG A 2 -4.206 -0.839 1.042 1.00 0.00 H new HETATM 0 HG3 MGG A 2 -3.429 3.596 0.250 1.00 0.00 H new HETATM 0 HG2 MGG A 2 -3.190 2.602 -1.173 1.00 0.00 H new HETATM 0 HE MGG A 2 -4.873 2.488 2.288 1.00 0.00 H new HETATM 0 HD3 MGG A 2 -5.345 2.099 -0.133 1.00 0.00 H new HETATM 0 HD2 MGG A 2 -4.300 0.693 -0.067 1.00 0.00 H new HETATM 0 HB3 MGG A 2 -1.861 2.207 1.533 1.00 0.00 H new HETATM 0 HB2 MGG A 2 -1.112 2.890 0.104 1.00 0.00 H new HETATM 0 HA MGG A 2 -2.144 0.038 0.189 1.00 0.00 H new HETATM 0 H22 MGG A 2 -0.182 0.628 -3.811 1.00 0.00 H new HETATM 0 H21 MGG A 2 0.247 -1.072 -3.826 1.00 0.00 H new HETATM 0 H1 MGG A 2 -2.822 -2.184 -5.044 1.00 0.00 H new HETATM 0 H MGG A 2 -0.838 1.561 -1.914 1.00 0.00 H new HETATM 34 N DGL A 3 0.905 0.939 1.223 1.00 0.00 N HETATM 35 CA DGL A 3 2.020 0.502 2.124 1.00 0.00 C HETATM 36 C DGL A 3 2.616 -0.920 1.872 1.00 0.00 C HETATM 37 O DGL A 3 2.905 -1.631 2.840 1.00 0.00 O HETATM 38 CB DGL A 3 3.141 1.584 2.169 1.00 0.00 C HETATM 39 CG DGL A 3 2.825 2.902 2.920 1.00 0.00 C HETATM 40 CD DGL A 3 1.906 3.884 2.185 1.00 0.00 C HETATM 41 OE1 DGL A 3 2.373 4.557 1.239 1.00 0.00 O HETATM 42 OE2 DGL A 3 0.715 3.992 2.554 1.00 0.00 O HETATM 0 HG3 DGL A 3 2.367 2.652 3.877 1.00 0.00 H new HETATM 0 HG2 DGL A 3 3.765 3.408 3.139 1.00 0.00 H new HETATM 0 HE2 DGL A 3 0.259 4.658 1.998 1.00 0.00 H new HETATM 0 HB3 DGL A 3 4.023 1.137 2.628 1.00 0.00 H new HETATM 0 HB2 DGL A 3 3.408 1.836 1.143 1.00 0.00 H new HETATM 0 HA DGL A 3 1.545 0.401 3.100 1.00 0.00 H new HETATM 0 H2 DGL A 3 0.481 1.859 1.345 1.00 0.00 H new ATOM 49 N GLY A 4 2.812 -1.316 0.602 1.00 0.00 N ATOM 50 CA GLY A 4 3.323 -2.668 0.255 1.00 0.00 C ATOM 51 C GLY A 4 2.301 -3.844 0.291 1.00 0.00 C ATOM 52 O GLY A 4 2.739 -4.994 0.364 1.00 0.00 O ATOM 0 H GLY A 4 2.626 -0.723 -0.207 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.750 -2.621 -0.747 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.138 -2.907 0.938 1.00 0.00 H new HETATM 56 N DAR A 5 0.979 -3.575 0.216 1.00 0.00 N HETATM 57 CA DAR A 5 -0.080 -4.619 0.260 1.00 0.00 C HETATM 58 CB DAR A 5 -0.559 -5.038 -1.160 1.00 0.00 C HETATM 59 CG DAR A 5 0.448 -5.854 -2.005 1.00 0.00 C HETATM 60 CD DAR A 5 -0.041 -6.207 -3.426 1.00 0.00 C HETATM 61 NE DAR A 5 -1.128 -7.222 -3.453 1.00 0.00 N HETATM 62 CZ DAR A 5 -2.438 -6.955 -3.628 1.00 0.00 C HETATM 63 NH1 DAR A 5 -2.936 -5.732 -3.795 1.00 0.00 N HETATM 64 NH2 DAR A 5 -3.279 -7.971 -3.630 1.00 0.00 N HETATM 65 C DAR A 5 -1.239 -4.029 1.114 1.00 0.00 C HETATM 66 O DAR A 5 -2.149 -3.372 0.594 1.00 0.00 O HETATM 0 HH22 DAR A 5 -4.277 -7.806 -3.760 1.00 0.00 H new HETATM 0 HH21 DAR A 5 -2.931 -8.921 -3.502 1.00 0.00 H new HETATM 0 HH12 DAR A 5 -3.940 -5.603 -3.922 1.00 0.00 H new HETATM 0 HH11 DAR A 5 -2.314 -4.924 -3.796 1.00 0.00 H new HETATM 0 HG3 DAR A 5 1.377 -5.289 -2.085 1.00 0.00 H new HETATM 0 HG2 DAR A 5 0.681 -6.778 -1.476 1.00 0.00 H new HETATM 0 HE DAR A 5 -0.861 -8.199 -3.329 1.00 0.00 H new HETATM 0 HD3 DAR A 5 -0.393 -5.299 -3.915 1.00 0.00 H new HETATM 0 HD2 DAR A 5 0.803 -6.576 -4.009 1.00 0.00 H new HETATM 0 HB3 DAR A 5 -1.472 -5.623 -1.055 1.00 0.00 H new HETATM 0 HB2 DAR A 5 -0.820 -4.136 -1.714 1.00 0.00 H new HETATM 0 HA DAR A 5 0.305 -5.537 0.705 1.00 0.00 H new HETATM 80 N DIL A 6 -1.199 -4.278 2.440 1.00 0.00 N HETATM 81 CA DIL A 6 -2.228 -3.767 3.396 1.00 0.00 C HETATM 82 C DIL A 6 -3.351 -4.842 3.529 1.00 0.00 C HETATM 83 O DIL A 6 -4.420 -4.688 2.929 1.00 0.00 O HETATM 84 CB DIL A 6 -1.590 -3.214 4.730 1.00 0.00 C HETATM 85 CG1 DIL A 6 -0.540 -2.082 4.491 1.00 0.00 C HETATM 86 CG2 DIL A 6 -2.676 -2.703 5.718 1.00 0.00 C HETATM 87 CD1 DIL A 6 0.357 -1.723 5.688 1.00 0.00 C HETATM 0 HG23 DIL A 6 -3.244 -1.899 5.250 1.00 0.00 H new HETATM 0 HG22 DIL A 6 -3.349 -3.521 5.974 1.00 0.00 H new HETATM 0 HG21 DIL A 6 -2.198 -2.330 6.624 1.00 0.00 H new HETATM 0 HG13 DIL A 6 0.100 -2.379 3.660 1.00 0.00 H new HETATM 0 HG12 DIL A 6 -1.071 -1.183 4.179 1.00 0.00 H new HETATM 0 HD13 DIL A 6 -0.263 -1.387 6.519 1.00 0.00 H new HETATM 0 HD12 DIL A 6 0.927 -2.601 5.992 1.00 0.00 H new HETATM 0 HD11 DIL A 6 1.044 -0.926 5.402 1.00 0.00 H new HETATM 0 HB DIL A 6 -1.069 -4.065 5.169 1.00 0.00 H new HETATM 0 HA DIL A 6 -2.718 -2.872 3.014 1.00 0.00 H new ATOM 99 N GLY A 7 -3.110 -5.905 4.315 1.00 0.00 N ATOM 100 CA GLY A 7 -4.093 -6.994 4.530 1.00 0.00 C ATOM 101 C GLY A 7 -5.146 -6.744 5.660 1.00 0.00 C ATOM 102 O GLY A 7 -5.350 -7.679 6.439 1.00 0.00 O ATOM 0 H GLY A 7 -2.234 -6.038 4.820 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.625 -7.168 3.595 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.549 -7.909 4.762 1.00 0.00 H new ATOM 106 N GLY A 8 -5.828 -5.568 5.782 1.00 0.00 N ATOM 107 CA GLY A 8 -6.819 -5.354 6.860 1.00 0.00 C ATOM 108 C GLY A 8 -7.547 -4.013 6.673 1.00 0.00 C ATOM 109 O GLY A 8 -8.617 -3.980 6.059 1.00 0.00 O ATOM 0 H GLY A 8 -5.708 -4.772 5.156 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.543 -6.169 6.862 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.319 -5.370 7.828 1.00 0.00 H new ATOM 113 N CYS A 9 -6.955 -2.925 7.210 1.00 0.00 N ATOM 114 CA CYS A 9 -7.502 -1.538 7.132 1.00 0.00 C ATOM 115 C CYS A 9 -8.807 -1.335 7.957 1.00 0.00 C ATOM 116 O CYS A 9 -9.907 -1.705 7.541 1.00 0.00 O ATOM 117 CB CYS A 9 -7.607 -1.008 5.681 1.00 0.00 C ATOM 118 SG CYS A 9 -7.964 0.783 5.674 1.00 0.00 S ATOM 0 H CYS A 9 -6.072 -2.977 7.718 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.758 -0.909 7.621 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -6.675 -1.200 5.150 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -8.394 -1.543 5.149 1.00 0.00 H new ATOM 0 HG CYS A 9 -8.045 1.204 4.447 1.00 0.00 H new HETATM 124 N NH2 A 10 -8.721 -0.738 9.139 1.00 0.00 N TER 127 NH2 A 10