USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, 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 H2 : A 3 DGL N : A 2 MGG C :(H bumps) 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 165:sc= 0 USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N MGG A 2 -1.446 1.349 -0.932 1.00 0.00 N HETATM 2 CA MGG A 2 -1.435 0.212 0.042 1.00 0.00 C HETATM 3 CB MGG A 2 -2.770 0.229 0.856 1.00 0.00 C HETATM 4 CG MGG A 2 -4.121 0.271 0.084 1.00 0.00 C HETATM 5 CD MGG A 2 -4.387 -0.855 -0.939 1.00 0.00 C HETATM 6 NE MGG A 2 -4.680 -2.164 -0.302 1.00 0.00 N HETATM 7 CZ MGG A 2 -4.744 -3.337 -0.962 1.00 0.00 C HETATM 8 NH1 MGG A 2 -4.524 -3.471 -2.268 1.00 0.00 N HETATM 9 NH2 MGG A 2 -5.043 -4.422 -0.275 1.00 0.00 N HETATM 10 C3 MGG A 2 -0.662 1.375 -2.023 1.00 0.00 C HETATM 11 O3 MGG A 2 0.167 0.500 -2.287 1.00 0.00 O HETATM 12 C2 MGG A 2 -0.802 2.595 -2.946 1.00 0.00 C HETATM 13 C1 MGG A 2 -1.718 2.299 -4.134 1.00 0.00 C HETATM 14 O12 MGG A 2 -2.929 2.516 -4.129 1.00 0.00 O HETATM 15 O1 MGG A 2 -1.038 1.776 -5.201 1.00 0.00 O HETATM 16 C MGG A 2 -0.194 0.011 0.996 1.00 0.00 C HETATM 17 O MGG A 2 -0.241 -0.927 1.800 1.00 0.00 O HETATM 0 HH22 MGG A 2 -5.099 -5.325 -0.746 1.00 0.00 H new HETATM 0 HH21 MGG A 2 -5.218 -4.359 0.728 1.00 0.00 H new HETATM 0 HH12 MGG A 2 -4.589 -4.391 -2.704 1.00 0.00 H new HETATM 0 HH11 MGG A 2 -4.290 -2.654 -2.832 1.00 0.00 H new HETATM 0 HG3 MGG A 2 -4.928 0.259 0.816 1.00 0.00 H new HETATM 0 HG2 MGG A 2 -4.180 1.225 -0.441 1.00 0.00 H new HETATM 0 HE MGG A 2 -4.844 -2.176 0.705 1.00 0.00 H new HETATM 0 HD3 MGG A 2 -5.227 -0.570 -1.573 1.00 0.00 H new HETATM 0 HD2 MGG A 2 -3.518 -0.960 -1.589 1.00 0.00 H new HETATM 0 HB3 MGG A 2 -2.780 -0.657 1.491 1.00 0.00 H new HETATM 0 HB2 MGG A 2 -2.742 1.095 1.518 1.00 0.00 H new HETATM 0 HA MGG A 2 -1.333 -0.661 -0.602 1.00 0.00 H new HETATM 0 H22 MGG A 2 -1.200 3.437 -2.380 1.00 0.00 H new HETATM 0 H21 MGG A 2 0.182 2.892 -3.309 1.00 0.00 H new HETATM 0 H1 MGG A 2 -1.675 1.389 -5.837 1.00 0.00 H new HETATM 0 H MGG A 2 -2.073 2.135 -0.761 1.00 0.00 H new HETATM 34 N DGL A 3 0.922 0.786 0.922 1.00 0.00 N HETATM 35 CA DGL A 3 2.116 0.603 1.810 1.00 0.00 C HETATM 36 C DGL A 3 2.753 -0.825 1.768 1.00 0.00 C HETATM 37 O DGL A 3 3.049 -1.393 2.823 1.00 0.00 O HETATM 38 CB DGL A 3 3.124 1.752 1.515 1.00 0.00 C HETATM 39 CG DGL A 3 4.324 1.889 2.483 1.00 0.00 C HETATM 40 CD DGL A 3 3.942 2.297 3.909 1.00 0.00 C HETATM 41 OE1 DGL A 3 3.802 3.512 4.175 1.00 0.00 O HETATM 42 OE2 DGL A 3 3.779 1.405 4.770 1.00 0.00 O HETATM 0 HG3 DGL A 3 4.856 0.938 2.520 1.00 0.00 H new HETATM 0 HG2 DGL A 3 5.018 2.627 2.080 1.00 0.00 H new HETATM 0 HE2 DGL A 3 3.778 1.809 5.663 1.00 0.00 H new HETATM 0 HB3 DGL A 3 3.514 1.612 0.507 1.00 0.00 H new HETATM 0 HB2 DGL A 3 2.576 2.694 1.517 1.00 0.00 H new HETATM 0 HA DGL A 3 1.785 0.671 2.846 1.00 0.00 H new ATOM 49 N GLY A 4 2.972 -1.370 0.560 1.00 0.00 N ATOM 50 CA GLY A 4 3.490 -2.750 0.382 1.00 0.00 C ATOM 51 C GLY A 4 2.415 -3.881 0.319 1.00 0.00 C ATOM 52 O GLY A 4 2.802 -5.043 0.171 1.00 0.00 O ATOM 0 H GLY A 4 2.799 -0.878 -0.317 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.076 -2.781 -0.536 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.172 -2.970 1.203 1.00 0.00 H new HETATM 56 N DAR A 5 1.099 -3.569 0.403 1.00 0.00 N HETATM 57 CA DAR A 5 0.004 -4.568 0.368 1.00 0.00 C HETATM 58 CB DAR A 5 -0.417 -4.900 -1.097 1.00 0.00 C HETATM 59 CG DAR A 5 -1.519 -5.976 -1.250 1.00 0.00 C HETATM 60 CD DAR A 5 -1.060 -7.420 -0.952 1.00 0.00 C HETATM 61 NE DAR A 5 -2.218 -8.352 -0.882 1.00 0.00 N HETATM 62 CZ DAR A 5 -2.767 -8.820 0.259 1.00 0.00 C HETATM 63 NH1 DAR A 5 -3.834 -9.591 0.163 1.00 0.00 N HETATM 64 NH2 DAR A 5 -2.300 -8.556 1.476 1.00 0.00 N HETATM 65 C DAR A 5 -1.143 -3.958 1.221 1.00 0.00 C HETATM 66 O DAR A 5 -1.918 -3.126 0.741 1.00 0.00 O HETATM 0 HH22 DAR A 5 -2.766 -8.944 2.296 1.00 0.00 H new HETATM 0 HH21 DAR A 5 -1.476 -7.965 1.589 1.00 0.00 H new HETATM 0 HH12 DAR A 5 -4.273 -9.961 1.006 1.00 0.00 H new HETATM 0 HH11 DAR A 5 -4.219 -9.817 -0.754 1.00 0.00 H new HETATM 0 HG3 DAR A 5 -2.345 -5.727 -0.583 1.00 0.00 H new HETATM 0 HG2 DAR A 5 -1.907 -5.936 -2.268 1.00 0.00 H new HETATM 0 HE DAR A 5 -2.628 -8.661 -1.763 1.00 0.00 H new HETATM 0 HD3 DAR A 5 -0.370 -7.752 -1.728 1.00 0.00 H new HETATM 0 HD2 DAR A 5 -0.514 -7.443 -0.009 1.00 0.00 H new HETATM 0 HB3 DAR A 5 -0.762 -3.982 -1.573 1.00 0.00 H new HETATM 0 HB2 DAR A 5 0.466 -5.230 -1.644 1.00 0.00 H new HETATM 0 HA DAR A 5 0.308 -5.530 0.781 1.00 0.00 H new HETATM 80 N DIL A 6 -1.249 -4.395 2.488 1.00 0.00 N HETATM 81 CA DIL A 6 -2.285 -3.901 3.449 1.00 0.00 C HETATM 82 C DIL A 6 -3.682 -4.534 3.136 1.00 0.00 C HETATM 83 O DIL A 6 -4.627 -3.809 2.816 1.00 0.00 O HETATM 84 CB DIL A 6 -1.758 -4.011 4.937 1.00 0.00 C HETATM 85 CG1 DIL A 6 -0.656 -2.965 5.314 1.00 0.00 C HETATM 86 CG2 DIL A 6 -2.872 -3.883 6.013 1.00 0.00 C HETATM 87 CD1 DIL A 6 0.723 -3.127 4.654 1.00 0.00 C HETATM 0 HG23 DIL A 6 -3.362 -2.914 5.916 1.00 0.00 H new HETATM 0 HG22 DIL A 6 -3.606 -4.676 5.873 1.00 0.00 H new HETATM 0 HG21 DIL A 6 -2.430 -3.969 7.006 1.00 0.00 H new HETATM 0 HG13 DIL A 6 -1.034 -1.973 5.067 1.00 0.00 H new HETATM 0 HG12 DIL A 6 -0.518 -2.994 6.395 1.00 0.00 H new HETATM 0 HD13 DIL A 6 1.141 -4.098 4.919 1.00 0.00 H new HETATM 0 HD12 DIL A 6 0.618 -3.061 3.571 1.00 0.00 H new HETATM 0 HD11 DIL A 6 1.388 -2.337 5.003 1.00 0.00 H new HETATM 0 HB DIL A 6 -1.334 -5.015 4.946 1.00 0.00 H new HETATM 0 HA DIL A 6 -2.461 -2.833 3.318 1.00 0.00 H new ATOM 99 N GLY A 7 -3.792 -5.864 3.248 1.00 0.00 N ATOM 100 CA GLY A 7 -5.051 -6.601 2.983 1.00 0.00 C ATOM 101 C GLY A 7 -5.137 -8.009 3.648 1.00 0.00 C ATOM 102 O GLY A 7 -5.732 -8.882 3.008 1.00 0.00 O ATOM 0 H GLY A 7 -3.016 -6.466 3.524 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.889 -5.998 3.332 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.168 -6.716 1.905 1.00 0.00 H new ATOM 106 N GLY A 8 -4.595 -8.281 4.869 1.00 0.00 N ATOM 107 CA GLY A 8 -4.691 -9.623 5.488 1.00 0.00 C ATOM 108 C GLY A 8 -3.719 -9.751 6.673 1.00 0.00 C ATOM 109 O GLY A 8 -2.622 -10.293 6.506 1.00 0.00 O ATOM 0 H GLY A 8 -4.094 -7.594 5.433 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.711 -9.799 5.829 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.467 -10.388 4.744 1.00 0.00 H new ATOM 113 N CYS A 9 -4.139 -9.257 7.857 1.00 0.00 N ATOM 114 CA CYS A 9 -3.340 -9.280 9.118 1.00 0.00 C ATOM 115 C CYS A 9 -2.092 -8.348 9.068 1.00 0.00 C ATOM 116 O CYS A 9 -1.034 -8.702 8.545 1.00 0.00 O ATOM 117 CB CYS A 9 -3.029 -10.713 9.620 1.00 0.00 C ATOM 118 SG CYS A 9 -2.373 -10.673 11.322 1.00 0.00 S ATOM 0 H CYS A 9 -5.055 -8.823 7.974 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.986 -8.849 9.883 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.934 -11.319 9.588 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.305 -11.187 8.957 1.00 0.00 H new ATOM 0 HG CYS A 9 -2.123 -11.885 11.719 1.00 0.00 H new HETATM 124 N NH2 A 10 -2.183 -7.141 9.612 1.00 0.00 N TER 127 NH2 A 10