USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 hydrogens (13 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 Set 1.1: A 3 THR OG1 : rot 180:sc= 0.00387 USER MOD Set 1.2: A 5 SER OG : rot 77:sc= 0.788 USER MOD Set 1.3: A 9 GLN : amide:sc= -0.252 K(o=0.54,f=1.7) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N NLE A 1 -0.558 -7.388 -0.073 1.00 0.00 N HETATM 2 CA NLE A 1 -1.577 -6.307 -0.110 1.00 0.00 C HETATM 3 C NLE A 1 -1.133 -5.103 0.715 1.00 0.00 C HETATM 4 O NLE A 1 -0.768 -5.238 1.882 1.00 0.00 O HETATM 5 CB NLE A 1 -2.894 -6.861 0.433 1.00 0.00 C HETATM 6 CG NLE A 1 -3.002 -6.801 1.948 1.00 0.00 C HETATM 7 CD NLE A 1 -1.934 -7.651 2.616 1.00 0.00 C HETATM 8 CE NLE A 1 -2.515 -8.536 3.697 1.00 0.00 C HETATM 0 HN2 NLE A 1 -0.719 -8.258 -0.581 1.00 0.00 H new HETATM 0 HG3 NLE A 1 -2.906 -5.767 2.280 1.00 0.00 H new HETATM 0 HG2 NLE A 1 -3.989 -7.145 2.257 1.00 0.00 H new HETATM 0 HE3 NLE A 1 -2.986 -7.917 4.460 1.00 0.00 H new HETATM 0 HE2 NLE A 1 -3.259 -9.202 3.261 1.00 0.00 H new HETATM 0 HE1 NLE A 1 -1.719 -9.127 4.150 1.00 0.00 H new HETATM 0 HD3 NLE A 1 -1.440 -8.269 1.866 1.00 0.00 H new HETATM 0 HD2 NLE A 1 -1.171 -7.003 3.048 1.00 0.00 H new HETATM 0 HB3 NLE A 1 -3.721 -6.302 -0.004 1.00 0.00 H new HETATM 0 HB2 NLE A 1 -3.003 -7.896 0.110 1.00 0.00 H new HETATM 0 HA NLE A 1 -1.706 -5.971 -1.139 1.00 0.00 H new HETATM 0 H NLE A 1 0.302 -7.260 0.460 1.00 0.00 H new ATOM 22 N CYS A 2 -1.168 -3.925 0.099 1.00 0.00 N ATOM 23 CA CYS A 2 -0.769 -2.697 0.776 1.00 0.00 C ATOM 24 C CYS A 2 -1.991 -1.862 1.150 1.00 0.00 C ATOM 25 O CYS A 2 -3.087 -2.084 0.636 1.00 0.00 O ATOM 26 CB CYS A 2 0.168 -1.879 -0.114 1.00 0.00 C ATOM 27 SG CYS A 2 1.720 -2.732 -0.542 1.00 0.00 S ATOM 0 H CYS A 2 -1.468 -3.796 -0.867 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.242 -2.970 1.690 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.357 -1.619 -1.033 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.408 -0.944 0.392 1.00 0.00 H new ATOM 32 N THR A 3 -1.793 -0.904 2.050 1.00 0.00 N ATOM 33 CA THR A 3 -2.879 -0.037 2.493 1.00 0.00 C ATOM 34 C THR A 3 -3.236 0.981 1.414 1.00 0.00 C ATOM 35 O THR A 3 -2.492 1.168 0.452 1.00 0.00 O ATOM 36 CB THR A 3 -2.487 0.686 3.782 1.00 0.00 C ATOM 37 OG1 THR A 3 -1.195 1.254 3.667 1.00 0.00 O ATOM 38 CG2 THR A 3 -2.484 -0.218 4.996 1.00 0.00 C ATOM 0 H THR A 3 -0.892 -0.709 2.486 1.00 0.00 H new ATOM 0 HA THR A 3 -3.753 -0.659 2.684 1.00 0.00 H new ATOM 0 HB THR A 3 -3.245 1.457 3.923 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.964 1.713 4.501 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.197 0.357 5.877 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.481 -0.634 5.142 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.771 -1.029 4.844 1.00 0.00 H new ATOM 46 N ALA A 4 -4.381 1.636 1.582 1.00 0.00 N ATOM 47 CA ALA A 4 -4.838 2.634 0.623 1.00 0.00 C ATOM 48 C ALA A 4 -4.067 3.940 0.781 1.00 0.00 C ATOM 49 O ALA A 4 -4.646 4.980 1.095 1.00 0.00 O ATOM 50 CB ALA A 4 -6.331 2.876 0.786 1.00 0.00 C ATOM 0 H ALA A 4 -5.009 1.493 2.373 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.651 2.252 -0.380 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.659 3.623 0.064 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.871 1.945 0.616 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.534 3.233 1.796 1.00 0.00 H new ATOM 56 N SER A 5 -2.758 3.879 0.561 1.00 0.00 N ATOM 57 CA SER A 5 -1.907 5.056 0.678 1.00 0.00 C ATOM 58 C SER A 5 -1.192 5.345 -0.637 1.00 0.00 C ATOM 59 O SER A 5 -1.120 4.487 -1.517 1.00 0.00 O ATOM 60 CB SER A 5 -0.882 4.863 1.797 1.00 0.00 C ATOM 61 OG SER A 5 0.001 3.795 1.500 1.00 0.00 O ATOM 0 H SER A 5 -2.264 3.026 0.300 1.00 0.00 H new ATOM 0 HA SER A 5 -2.542 5.908 0.920 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.313 5.782 1.936 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.397 4.663 2.736 1.00 0.00 H new ATOM 0 HG SER A 5 0.666 4.093 0.845 1.00 0.00 H new ATOM 67 N ILE A 6 -0.664 6.558 -0.765 1.00 0.00 N ATOM 68 CA ILE A 6 0.046 6.960 -1.973 1.00 0.00 C ATOM 69 C ILE A 6 1.439 7.490 -1.643 1.00 0.00 C ATOM 70 O ILE A 6 1.582 8.591 -1.110 1.00 0.00 O ATOM 71 CB ILE A 6 -0.730 8.044 -2.744 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.236 7.873 -2.531 1.00 0.00 C ATOM 73 CG2 ILE A 6 -0.388 7.990 -4.225 1.00 0.00 C ATOM 74 CD1 ILE A 6 -2.773 6.558 -3.053 1.00 0.00 C ATOM 0 H ILE A 6 -0.715 7.280 -0.046 1.00 0.00 H new ATOM 0 HA ILE A 6 0.136 6.071 -2.597 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.437 9.021 -2.361 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.455 7.949 -1.466 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.760 8.692 -3.024 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.945 8.762 -4.755 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.681 8.157 -4.358 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.655 7.012 -4.625 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.846 6.504 -2.869 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.585 6.488 -4.124 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.275 5.733 -2.542 1.00 0.00 H new ATOM 86 N PRO A 7 2.489 6.711 -1.953 1.00 0.00 N ATOM 87 CA PRO A 7 2.349 5.397 -2.587 1.00 0.00 C ATOM 88 C PRO A 7 1.872 4.328 -1.608 1.00 0.00 C ATOM 89 O PRO A 7 2.019 4.473 -0.394 1.00 0.00 O ATOM 90 CB PRO A 7 3.768 5.089 -3.063 1.00 0.00 C ATOM 91 CG PRO A 7 4.648 5.814 -2.105 1.00 0.00 C ATOM 92 CD PRO A 7 3.900 7.059 -1.707 1.00 0.00 C ATOM 0 HA PRO A 7 1.605 5.403 -3.384 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.967 4.017 -3.052 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.927 5.432 -4.085 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.867 5.196 -1.234 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.603 6.065 -2.567 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.073 7.314 -0.661 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.210 7.919 -2.300 1.00 0.00 H new ATOM 100 N PRO A 8 1.294 3.236 -2.130 1.00 0.00 N ATOM 101 CA PRO A 8 0.792 2.134 -1.303 1.00 0.00 C ATOM 102 C PRO A 8 1.854 1.603 -0.345 1.00 0.00 C ATOM 103 O PRO A 8 3.035 1.537 -0.687 1.00 0.00 O ATOM 104 CB PRO A 8 0.412 1.063 -2.328 1.00 0.00 C ATOM 105 CG PRO A 8 0.149 1.817 -3.586 1.00 0.00 C ATOM 106 CD PRO A 8 1.085 2.994 -3.567 1.00 0.00 C ATOM 0 HA PRO A 8 -0.037 2.445 -0.667 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.216 0.340 -2.461 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.469 0.505 -2.010 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.327 1.191 -4.460 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.889 2.145 -3.635 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.022 2.772 -4.078 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.650 3.862 -4.062 1.00 0.00 H new ATOM 114 N GLN A 9 1.426 1.226 0.855 1.00 0.00 N ATOM 115 CA GLN A 9 2.341 0.702 1.862 1.00 0.00 C ATOM 116 C GLN A 9 1.910 -0.687 2.322 1.00 0.00 C ATOM 117 O GLN A 9 0.721 -0.959 2.479 1.00 0.00 O ATOM 118 CB GLN A 9 2.410 1.650 3.061 1.00 0.00 C ATOM 119 CG GLN A 9 3.680 2.483 3.106 1.00 0.00 C ATOM 120 CD GLN A 9 3.599 3.717 2.227 1.00 0.00 C ATOM 121 OE1 GLN A 9 4.444 3.927 1.355 1.00 0.00 O ATOM 122 NE2 GLN A 9 2.581 4.538 2.453 1.00 0.00 N ATOM 0 H GLN A 9 0.452 1.274 1.154 1.00 0.00 H new ATOM 0 HA GLN A 9 3.330 0.624 1.411 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.549 2.317 3.036 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.335 1.067 3.979 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.875 2.786 4.135 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.524 1.870 2.789 1.00 0.00 H new ATOM 0 HE21 GLN A 9 1.905 4.323 3.186 1.00 0.00 H new ATOM 0 HE22 GLN A 9 2.474 5.384 1.893 1.00 0.00 H new ATOM 131 N CYS A 10 2.888 -1.562 2.536 1.00 0.00 N ATOM 132 CA CYS A 10 2.611 -2.925 2.978 1.00 0.00 C ATOM 133 C CYS A 10 3.321 -3.224 4.295 1.00 0.00 C ATOM 134 O CYS A 10 4.341 -2.614 4.613 1.00 0.00 O ATOM 135 CB CYS A 10 3.047 -3.929 1.911 1.00 0.00 C ATOM 136 SG CYS A 10 1.749 -4.338 0.699 1.00 0.00 S ATOM 0 H CYS A 10 3.878 -1.352 2.411 1.00 0.00 H new ATOM 0 HA CYS A 10 1.536 -3.018 3.135 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.911 -3.527 1.381 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.373 -4.846 2.402 1.00 0.00 H new ATOM 141 N TYR A 11 2.772 -4.166 5.056 1.00 0.00 N ATOM 142 CA TYR A 11 3.354 -4.545 6.339 1.00 0.00 C ATOM 143 C TYR A 11 3.224 -6.046 6.572 1.00 0.00 C ATOM 144 O TYR A 11 2.174 -6.474 7.096 1.00 0.00 O ATOM 145 CB TYR A 11 2.676 -3.780 7.476 1.00 0.00 C ATOM 146 CG TYR A 11 1.166 -3.765 7.380 1.00 0.00 C ATOM 147 CD1 TYR A 11 0.510 -2.835 6.583 1.00 0.00 C ATOM 148 CD2 TYR A 11 0.398 -4.682 8.086 1.00 0.00 C ATOM 149 CE1 TYR A 11 -0.868 -2.819 6.493 1.00 0.00 C ATOM 150 CE2 TYR A 11 -0.982 -4.672 8.000 1.00 0.00 C ATOM 151 CZ TYR A 11 -1.610 -3.739 7.203 1.00 0.00 C ATOM 152 OH TYR A 11 -2.982 -3.726 7.116 1.00 0.00 O ATOM 153 OXT TYR A 11 4.174 -6.782 6.229 1.00 0.00 O ATOM 0 H TYR A 11 1.927 -4.680 4.807 1.00 0.00 H new ATOM 0 HA TYR A 11 4.413 -4.289 6.320 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.967 -4.226 8.427 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.042 -2.753 7.481 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.087 -2.113 6.025 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.886 -5.414 8.712 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.362 -2.089 5.869 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.565 -5.392 8.555 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.352 -4.440 7.677 1.00 0.00 H new TER 163 TYR A 11