USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 54 hydrogens (0 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 -44:sc= 0.529 USER MOD Set 1.2: A 5 SER OG : rot 83:sc= 0.208 USER MOD Single : A 9 GLN : amide:sc= -0.0299 K(o=-0.03,f=-0.93) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N THR A 3 -1.687 -0.827 2.185 1.00 0.00 N ATOM 33 CA THR A 3 -2.701 0.114 2.645 1.00 0.00 C ATOM 34 C THR A 3 -3.063 1.103 1.541 1.00 0.00 C ATOM 35 O THR A 3 -2.220 1.471 0.724 1.00 0.00 O ATOM 36 CB THR A 3 -2.204 0.869 3.879 1.00 0.00 C ATOM 37 OG1 THR A 3 -0.922 1.425 3.645 1.00 0.00 O ATOM 38 CG2 THR A 3 -2.110 0.001 5.114 1.00 0.00 C ATOM 0 HA THR A 3 -3.594 -0.452 2.910 1.00 0.00 H new ATOM 0 HB THR A 3 -2.945 1.648 4.058 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.357 0.765 3.192 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.751 0.598 5.952 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.094 -0.402 5.351 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.416 -0.819 4.930 1.00 0.00 H new ATOM 46 N ALA A 4 -4.322 1.527 1.523 1.00 0.00 N ATOM 47 CA ALA A 4 -4.795 2.472 0.519 1.00 0.00 C ATOM 48 C ALA A 4 -4.102 3.822 0.666 1.00 0.00 C ATOM 49 O ALA A 4 -4.747 4.838 0.926 1.00 0.00 O ATOM 50 CB ALA A 4 -6.304 2.637 0.620 1.00 0.00 C ATOM 0 H ALA A 4 -5.033 1.231 2.192 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.549 2.073 -0.465 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.644 3.345 -0.135 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.787 1.674 0.457 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.564 3.010 1.611 1.00 0.00 H new ATOM 56 N SER A 5 -2.783 3.825 0.501 1.00 0.00 N ATOM 57 CA SER A 5 -2.001 5.050 0.616 1.00 0.00 C ATOM 58 C SER A 5 -1.257 5.347 -0.682 1.00 0.00 C ATOM 59 O SER A 5 -1.122 4.480 -1.545 1.00 0.00 O ATOM 60 CB SER A 5 -1.005 4.937 1.772 1.00 0.00 C ATOM 61 OG SER A 5 -0.103 3.865 1.566 1.00 0.00 O ATOM 0 H SER A 5 -2.234 2.993 0.287 1.00 0.00 H new ATOM 0 HA SER A 5 -2.689 5.872 0.815 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.450 5.870 1.870 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.544 4.788 2.707 1.00 0.00 H new ATOM 0 HG SER A 5 0.626 4.159 0.981 1.00 0.00 H new ATOM 67 N ILE A 6 -0.778 6.579 -0.813 1.00 0.00 N ATOM 68 CA ILE A 6 -0.048 6.994 -2.004 1.00 0.00 C ATOM 69 C ILE A 6 1.309 7.590 -1.637 1.00 0.00 C ATOM 70 O ILE A 6 1.387 8.711 -1.135 1.00 0.00 O ATOM 71 CB ILE A 6 -0.846 8.031 -2.817 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.338 7.695 -2.789 1.00 0.00 C ATOM 73 CG2 ILE A 6 -0.337 8.088 -4.249 1.00 0.00 C ATOM 74 CD1 ILE A 6 -3.230 8.878 -3.096 1.00 0.00 C ATOM 0 H ILE A 6 -0.883 7.308 -0.108 1.00 0.00 H new ATOM 0 HA ILE A 6 0.101 6.101 -2.611 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.705 9.012 -2.363 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.537 6.903 -3.511 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.595 7.302 -1.805 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.911 8.825 -4.810 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.716 8.371 -4.250 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.450 7.109 -4.715 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.274 8.566 -3.058 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.059 9.663 -2.360 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.001 9.258 -4.091 1.00 0.00 H new ATOM 86 N PRO A 7 2.399 6.845 -1.883 1.00 0.00 N ATOM 87 CA PRO A 7 2.335 5.508 -2.481 1.00 0.00 C ATOM 88 C PRO A 7 1.837 4.455 -1.497 1.00 0.00 C ATOM 89 O PRO A 7 1.942 4.624 -0.281 1.00 0.00 O ATOM 90 CB PRO A 7 3.788 5.231 -2.868 1.00 0.00 C ATOM 91 CG PRO A 7 4.591 6.020 -1.894 1.00 0.00 C ATOM 92 CD PRO A 7 3.785 7.256 -1.594 1.00 0.00 C ATOM 0 HA PRO A 7 1.637 5.466 -3.317 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.020 4.168 -2.804 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.992 5.541 -3.893 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.777 5.446 -0.986 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.564 6.281 -2.311 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.902 7.569 -0.557 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.092 8.096 -2.217 1.00 0.00 H new ATOM 100 N PRO A 8 1.288 3.346 -2.015 1.00 0.00 N ATOM 101 CA PRO A 8 0.771 2.255 -1.186 1.00 0.00 C ATOM 102 C PRO A 8 1.887 1.433 -0.553 1.00 0.00 C ATOM 103 O PRO A 8 2.868 1.088 -1.212 1.00 0.00 O ATOM 104 CB PRO A 8 -0.023 1.406 -2.179 1.00 0.00 C ATOM 105 CG PRO A 8 0.634 1.652 -3.493 1.00 0.00 C ATOM 106 CD PRO A 8 1.130 3.073 -3.456 1.00 0.00 C ATOM 0 HA PRO A 8 0.178 2.621 -0.348 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.009 0.350 -1.912 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.073 1.698 -2.200 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.458 0.956 -3.652 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.069 1.507 -4.313 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.073 3.183 -3.991 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.420 3.758 -3.919 1.00 0.00 H new ATOM 114 N GLN A 9 1.732 1.122 0.730 1.00 0.00 N ATOM 115 CA GLN A 9 2.728 0.339 1.451 1.00 0.00 C ATOM 116 C GLN A 9 2.073 -0.810 2.212 1.00 0.00 C ATOM 117 O GLN A 9 0.896 -0.743 2.562 1.00 0.00 O ATOM 118 CB GLN A 9 3.504 1.232 2.422 1.00 0.00 C ATOM 119 CG GLN A 9 4.347 2.292 1.731 1.00 0.00 C ATOM 120 CD GLN A 9 4.624 3.488 2.621 1.00 0.00 C ATOM 121 OE1 GLN A 9 4.432 3.431 3.835 1.00 0.00 O ATOM 122 NE2 GLN A 9 5.078 4.581 2.019 1.00 0.00 N ATOM 0 H GLN A 9 0.927 1.400 1.291 1.00 0.00 H new ATOM 0 HA GLN A 9 3.420 -0.081 0.721 1.00 0.00 H new ATOM 0 HB2 GLN A 9 2.800 1.721 3.095 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.152 0.608 3.038 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.293 1.851 1.417 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.836 2.626 0.828 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.223 4.584 1.009 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.282 5.417 2.566 1.00 0.00 H new ATOM 131 N CYS A 10 2.844 -1.863 2.462 1.00 0.00 N ATOM 132 CA CYS A 10 2.338 -3.026 3.179 1.00 0.00 C ATOM 133 C CYS A 10 2.983 -3.140 4.556 1.00 0.00 C ATOM 134 O CYS A 10 4.204 -3.061 4.689 1.00 0.00 O ATOM 135 CB CYS A 10 2.598 -4.301 2.373 1.00 0.00 C ATOM 136 SG CYS A 10 1.574 -4.453 0.874 1.00 0.00 S ATOM 0 H CYS A 10 3.821 -1.934 2.178 1.00 0.00 H new ATOM 0 HA CYS A 10 1.263 -2.901 3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.649 -4.329 2.087 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.418 -5.165 3.012 1.00 0.00 H new ATOM 0 HG CYS A 10 1.867 -5.560 0.259 1.00 0.00 H new