USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 hydrogens (50 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 2 DAR H2 : A 2 DAR N : A 1 DXX C :(H bumps) USER MOD NoAdj-H: A 3 DGL H2 : A 3 DGL N : A 2 DAR C :(H bumps) USER MOD NoAdj-H: A 3 DGL H : A 3 DGL N : A 2 DAR 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 1 DXX O1 : rot 30:sc= 0.00231 USER MOD Single : A 3 DGL OE2 : rot 180:sc= 0 USER MOD Single : A 9 CYS SG : rot 51:sc= -1.32! USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 2 -4.160 -1.552 2.439 1.00 0.00 N HETATM 2 CA DAR A 2 -3.336 -1.777 1.221 1.00 0.00 C HETATM 3 CB DAR A 2 -2.623 -3.149 1.383 1.00 0.00 C HETATM 4 CG DAR A 2 -1.875 -3.653 0.122 1.00 0.00 C HETATM 5 CD DAR A 2 -1.346 -5.099 0.206 1.00 0.00 C HETATM 6 NE DAR A 2 -0.288 -5.271 1.233 1.00 0.00 N HETATM 7 CZ DAR A 2 0.433 -6.391 1.415 1.00 0.00 C HETATM 8 NH1 DAR A 2 0.284 -7.497 0.690 1.00 0.00 N HETATM 9 NH2 DAR A 2 1.343 -6.392 2.368 1.00 0.00 N HETATM 10 C DAR A 2 -2.387 -0.553 1.002 1.00 0.00 C HETATM 11 O DAR A 2 -1.187 -0.628 1.294 1.00 0.00 O HETATM 0 HH22 DAR A 2 1.908 -7.225 2.533 1.00 0.00 H new HETATM 0 HH21 DAR A 2 1.483 -5.560 2.941 1.00 0.00 H new HETATM 0 HH12 DAR A 2 0.865 -8.314 0.880 1.00 0.00 H new HETATM 0 HH11 DAR A 2 -0.411 -7.528 -0.056 1.00 0.00 H new HETATM 0 HG3 DAR A 2 -2.547 -3.578 -0.733 1.00 0.00 H new HETATM 0 HG2 DAR A 2 -1.035 -2.987 -0.073 1.00 0.00 H new HETATM 0 HE DAR A 2 -0.093 -4.480 1.847 1.00 0.00 H new HETATM 0 HD3 DAR A 2 -2.175 -5.771 0.430 1.00 0.00 H new HETATM 0 HD2 DAR A 2 -0.952 -5.393 -0.767 1.00 0.00 H new HETATM 0 HB3 DAR A 2 -1.910 -3.076 2.205 1.00 0.00 H new HETATM 0 HB2 DAR A 2 -3.364 -3.895 1.669 1.00 0.00 H new HETATM 0 HA DAR A 2 -3.931 -1.837 0.310 1.00 0.00 H new HETATM 0 H DAR A 2 -4.173 -2.250 3.182 1.00 0.00 H new HETATM 25 N DGL A 3 -2.927 0.566 0.460 1.00 0.00 N HETATM 26 CA DGL A 3 -2.156 1.817 0.187 1.00 0.00 C HETATM 27 C DGL A 3 -0.853 1.703 -0.668 1.00 0.00 C HETATM 28 O DGL A 3 0.103 2.436 -0.400 1.00 0.00 O HETATM 29 CB DGL A 3 -3.108 2.945 -0.311 1.00 0.00 C HETATM 30 CG DGL A 3 -3.708 2.862 -1.739 1.00 0.00 C HETATM 31 CD DGL A 3 -4.742 1.751 -1.954 1.00 0.00 C HETATM 32 OE1 DGL A 3 -5.910 1.919 -1.536 1.00 0.00 O HETATM 33 OE2 DGL A 3 -4.388 0.701 -2.537 1.00 0.00 O HETATM 0 HG3 DGL A 3 -4.173 3.819 -1.975 1.00 0.00 H new HETATM 0 HG2 DGL A 3 -2.894 2.720 -2.449 1.00 0.00 H new HETATM 0 HE2 DGL A 3 -5.149 0.086 -2.594 1.00 0.00 H new HETATM 0 HB3 DGL A 3 -3.940 3.003 0.390 1.00 0.00 H new HETATM 0 HB2 DGL A 3 -2.564 3.887 -0.239 1.00 0.00 H new HETATM 0 HA DGL A 3 -1.740 2.081 1.159 1.00 0.00 H new ATOM 40 N GLY A 4 -0.821 0.812 -1.679 1.00 0.00 N ATOM 41 CA GLY A 4 0.386 0.593 -2.517 1.00 0.00 C ATOM 42 C GLY A 4 1.545 -0.222 -1.875 1.00 0.00 C ATOM 43 O GLY A 4 2.671 -0.133 -2.371 1.00 0.00 O ATOM 0 H GLY A 4 -1.616 0.229 -1.939 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.078 0.084 -3.431 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.777 1.567 -2.811 1.00 0.00 H new HETATM 47 N DAR A 5 1.275 -1.019 -0.818 1.00 0.00 N HETATM 48 CA DAR A 5 2.300 -1.821 -0.112 1.00 0.00 C HETATM 49 CB DAR A 5 2.428 -3.247 -0.718 1.00 0.00 C HETATM 50 CG DAR A 5 3.525 -4.116 -0.062 1.00 0.00 C HETATM 51 CD DAR A 5 3.660 -5.516 -0.690 1.00 0.00 C HETATM 52 NE DAR A 5 4.642 -6.359 0.040 1.00 0.00 N HETATM 53 CZ DAR A 5 5.965 -6.404 -0.215 1.00 0.00 C HETATM 54 NH1 DAR A 5 6.715 -7.186 0.536 1.00 0.00 N HETATM 55 NH2 DAR A 5 6.561 -5.705 -1.178 1.00 0.00 N HETATM 56 C DAR A 5 1.899 -1.806 1.386 1.00 0.00 C HETATM 57 O DAR A 5 1.079 -2.614 1.834 1.00 0.00 O HETATM 0 HH22 DAR A 5 7.568 -5.785 -1.318 1.00 0.00 H new HETATM 0 HH21 DAR A 5 6.011 -5.089 -1.776 1.00 0.00 H new HETATM 0 HH12 DAR A 5 7.720 -7.243 0.369 1.00 0.00 H new HETATM 0 HH11 DAR A 5 6.291 -7.734 1.284 1.00 0.00 H new HETATM 0 HG3 DAR A 5 4.481 -3.599 -0.139 1.00 0.00 H new HETATM 0 HG2 DAR A 5 3.305 -4.223 1.000 1.00 0.00 H new HETATM 0 HE DAR A 5 4.288 -6.949 0.792 1.00 0.00 H new HETATM 0 HD3 DAR A 5 2.688 -6.009 -0.690 1.00 0.00 H new HETATM 0 HD2 DAR A 5 3.968 -5.419 -1.731 1.00 0.00 H new HETATM 0 HB3 DAR A 5 1.470 -3.758 -0.623 1.00 0.00 H new HETATM 0 HB2 DAR A 5 2.638 -3.159 -1.784 1.00 0.00 H new HETATM 0 HA DAR A 5 3.299 -1.400 -0.226 1.00 0.00 H new HETATM 71 N DIL A 6 2.487 -0.870 2.150 1.00 0.00 N HETATM 72 CA DIL A 6 2.233 -0.732 3.618 1.00 0.00 C HETATM 73 C DIL A 6 3.379 -1.441 4.421 1.00 0.00 C HETATM 74 O DIL A 6 4.115 -0.808 5.186 1.00 0.00 O HETATM 75 CB DIL A 6 1.943 0.760 4.026 1.00 0.00 C HETATM 76 CG1 DIL A 6 3.052 1.788 3.629 1.00 0.00 C HETATM 77 CG2 DIL A 6 0.548 1.221 3.527 1.00 0.00 C HETATM 78 CD1 DIL A 6 3.001 3.133 4.370 1.00 0.00 C HETATM 0 HG23 DIL A 6 0.507 1.145 2.440 1.00 0.00 H new HETATM 0 HG22 DIL A 6 -0.223 0.587 3.964 1.00 0.00 H new HETATM 0 HG21 DIL A 6 0.379 2.256 3.825 1.00 0.00 H new HETATM 0 HG13 DIL A 6 4.026 1.332 3.806 1.00 0.00 H new HETATM 0 HG12 DIL A 6 2.979 1.980 2.558 1.00 0.00 H new HETATM 0 HD13 DIL A 6 2.046 3.620 4.174 1.00 0.00 H new HETATM 0 HD12 DIL A 6 3.109 2.963 5.441 1.00 0.00 H new HETATM 0 HD11 DIL A 6 3.812 3.772 4.021 1.00 0.00 H new HETATM 0 HB DIL A 6 1.950 0.751 5.116 1.00 0.00 H new HETATM 0 HA DIL A 6 1.313 -1.251 3.888 1.00 0.00 H new ATOM 90 N GLY A 7 3.500 -2.774 4.255 1.00 0.00 N ATOM 91 CA GLY A 7 4.541 -3.581 4.926 1.00 0.00 C ATOM 92 C GLY A 7 4.750 -4.906 4.171 1.00 0.00 C ATOM 93 O GLY A 7 5.356 -4.913 3.095 1.00 0.00 O ATOM 0 H GLY A 7 2.882 -3.320 3.655 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.477 -3.023 4.964 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.248 -3.783 5.956 1.00 0.00 H new ATOM 97 N GLY A 8 4.261 -6.016 4.747 1.00 0.00 N ATOM 98 CA GLY A 8 4.386 -7.360 4.131 1.00 0.00 C ATOM 99 C GLY A 8 5.738 -8.048 4.403 1.00 0.00 C ATOM 100 O GLY A 8 6.722 -7.749 3.719 1.00 0.00 O ATOM 0 H GLY A 8 3.772 -6.015 5.642 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.584 -7.996 4.505 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.246 -7.270 3.054 1.00 0.00 H new ATOM 104 N CYS A 9 5.770 -8.969 5.382 1.00 0.00 N ATOM 105 CA CYS A 9 6.999 -9.714 5.757 1.00 0.00 C ATOM 106 C CYS A 9 7.022 -9.920 7.293 1.00 0.00 C ATOM 107 O CYS A 9 6.149 -10.556 7.885 1.00 0.00 O ATOM 108 CB CYS A 9 8.281 -8.996 5.272 1.00 0.00 C ATOM 109 SG CYS A 9 8.484 -7.344 6.029 1.00 0.00 S ATOM 0 H CYS A 9 4.952 -9.222 5.937 1.00 0.00 H new ATOM 0 HA CYS A 9 6.980 -10.685 5.261 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.150 -9.610 5.509 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.249 -8.894 4.187 1.00 0.00 H new ATOM 0 HG CYS A 9 8.374 -7.442 7.321 1.00 0.00 H new HETATM 115 N NH2 A 10 8.025 -9.390 7.980 1.00 0.00 N TER 118 NH2 A 10 HETATM 119 C1 DXX A 1 -6.712 -2.206 4.295 1.00 0.00 C HETATM 120 O1 DXX A 1 -5.741 -3.056 4.767 1.00 0.00 O HETATM 121 OXT DXX A 1 -7.914 -2.471 4.286 1.00 0.00 O HETATM 122 CA DXX A 1 -6.141 -0.874 3.766 1.00 0.00 C HETATM 123 CB DXX A 1 -5.368 -0.080 4.845 1.00 0.00 C HETATM 124 C DXX A 1 -5.408 -1.048 2.410 1.00 0.00 C HETATM 125 O DXX A 1 -5.975 -0.723 1.363 1.00 0.00 O HETATM 0 HB3 DXX A 1 -6.036 0.152 5.675 1.00 0.00 H new HETATM 0 HB2 DXX A 1 -4.532 -0.678 5.208 1.00 0.00 H new HETATM 0 HB1 DXX A 1 -4.990 0.847 4.414 1.00 0.00 H new HETATM 0 HA DXX A 1 -6.986 -0.226 3.533 1.00 0.00 H new HETATM 0 H1 DXX A 1 -6.028 -3.984 4.638 1.00 0.00 H new