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 84:sc= 0.0664 USER MOD Set 1.2: A 5 SER OG : rot 83:sc= 0.111 USER MOD Single : A 9 GLN : amide:sc= -0.33 X(o=-0.33,f=-0.037) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N NLE A 1 -1.477 -7.791 2.240 1.00 0.00 N HETATM 2 CA NLE A 1 -2.168 -6.690 1.519 1.00 0.00 C HETATM 3 C NLE A 1 -1.561 -5.335 1.869 1.00 0.00 C HETATM 4 O NLE A 1 -0.972 -5.164 2.935 1.00 0.00 O HETATM 5 CB NLE A 1 -3.651 -6.716 1.895 1.00 0.00 C HETATM 6 CG NLE A 1 -4.541 -7.309 0.815 1.00 0.00 C HETATM 7 CD NLE A 1 -4.053 -8.682 0.383 1.00 0.00 C HETATM 8 CE NLE A 1 -5.195 -9.663 0.234 1.00 0.00 C HETATM 0 HN2 NLE A 1 -1.776 -8.757 2.104 1.00 0.00 H new HETATM 0 HG3 NLE A 1 -5.563 -7.385 1.186 1.00 0.00 H new HETATM 0 HG2 NLE A 1 -4.563 -6.642 -0.047 1.00 0.00 H new HETATM 0 HE3 NLE A 1 -5.711 -9.768 1.188 1.00 0.00 H new HETATM 0 HE2 NLE A 1 -5.894 -9.296 -0.518 1.00 0.00 H new HETATM 0 HE1 NLE A 1 -4.804 -10.632 -0.076 1.00 0.00 H new HETATM 0 HD3 NLE A 1 -3.521 -8.597 -0.564 1.00 0.00 H new HETATM 0 HD2 NLE A 1 -3.341 -9.062 1.116 1.00 0.00 H new HETATM 0 HB3 NLE A 1 -3.775 -7.291 2.813 1.00 0.00 H new HETATM 0 HB2 NLE A 1 -3.981 -5.699 2.109 1.00 0.00 H new HETATM 0 HA NLE A 1 -2.049 -6.836 0.445 1.00 0.00 H new HETATM 0 H NLE A 1 -0.704 -7.581 2.871 1.00 0.00 H new ATOM 22 N CYS A 2 -1.710 -4.374 0.962 1.00 0.00 N ATOM 23 CA CYS A 2 -1.177 -3.034 1.176 1.00 0.00 C ATOM 24 C CYS A 2 -2.286 -2.063 1.569 1.00 0.00 C ATOM 25 O CYS A 2 -3.470 -2.364 1.420 1.00 0.00 O ATOM 26 CB CYS A 2 -0.472 -2.536 -0.088 1.00 0.00 C ATOM 27 SG CYS A 2 1.287 -2.999 -0.189 1.00 0.00 S ATOM 0 H CYS A 2 -2.195 -4.499 0.073 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.456 -3.083 1.992 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.992 -2.932 -0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.554 -1.450 -0.133 1.00 0.00 H new ATOM 32 N THR A 3 -1.894 -0.898 2.073 1.00 0.00 N ATOM 33 CA THR A 3 -2.854 0.118 2.487 1.00 0.00 C ATOM 34 C THR A 3 -3.200 1.046 1.327 1.00 0.00 C ATOM 35 O THR A 3 -2.402 1.232 0.409 1.00 0.00 O ATOM 36 CB THR A 3 -2.298 0.930 3.657 1.00 0.00 C ATOM 37 OG1 THR A 3 -0.980 1.370 3.380 1.00 0.00 O ATOM 38 CG2 THR A 3 -2.259 0.156 4.958 1.00 0.00 C ATOM 0 H THR A 3 -0.918 -0.634 2.205 1.00 0.00 H new ATOM 0 HA THR A 3 -3.765 -0.389 2.807 1.00 0.00 H new ATOM 0 HB THR A 3 -2.980 1.772 3.774 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.015 2.198 2.856 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.854 0.790 5.747 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.268 -0.157 5.226 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.626 -0.724 4.839 1.00 0.00 H new ATOM 46 N ALA A 4 -4.395 1.627 1.377 1.00 0.00 N ATOM 47 CA ALA A 4 -4.845 2.537 0.330 1.00 0.00 C ATOM 48 C ALA A 4 -4.183 3.903 0.468 1.00 0.00 C ATOM 49 O ALA A 4 -4.862 4.923 0.587 1.00 0.00 O ATOM 50 CB ALA A 4 -6.359 2.675 0.367 1.00 0.00 C ATOM 0 H ALA A 4 -5.068 1.484 2.130 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.553 2.117 -0.633 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.682 3.357 -0.420 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.817 1.698 0.211 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.665 3.069 1.336 1.00 0.00 H new ATOM 56 N SER A 5 -2.854 3.915 0.451 1.00 0.00 N ATOM 57 CA SER A 5 -2.100 5.157 0.574 1.00 0.00 C ATOM 58 C SER A 5 -1.274 5.419 -0.681 1.00 0.00 C ATOM 59 O SER A 5 -1.053 4.518 -1.490 1.00 0.00 O ATOM 60 CB SER A 5 -1.185 5.103 1.799 1.00 0.00 C ATOM 61 OG SER A 5 -0.280 4.016 1.712 1.00 0.00 O ATOM 0 H SER A 5 -2.278 3.079 0.353 1.00 0.00 H new ATOM 0 HA SER A 5 -2.811 5.974 0.696 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.629 6.037 1.883 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.787 5.008 2.703 1.00 0.00 H new ATOM 0 HG SER A 5 0.489 4.274 1.161 1.00 0.00 H new ATOM 67 N ILE A 6 -0.822 6.659 -0.837 1.00 0.00 N ATOM 68 CA ILE A 6 -0.021 7.040 -1.994 1.00 0.00 C ATOM 69 C ILE A 6 1.292 7.689 -1.562 1.00 0.00 C ATOM 70 O ILE A 6 1.300 8.806 -1.043 1.00 0.00 O ATOM 71 CB ILE A 6 -0.785 8.017 -2.907 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.018 7.335 -3.502 1.00 0.00 C ATOM 73 CG2 ILE A 6 0.126 8.533 -4.011 1.00 0.00 C ATOM 74 CD1 ILE A 6 -2.832 8.237 -4.404 1.00 0.00 C ATOM 0 H ILE A 6 -0.997 7.417 -0.177 1.00 0.00 H new ATOM 0 HA ILE A 6 0.192 6.126 -2.548 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.116 8.866 -2.309 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.701 6.459 -4.068 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.652 6.978 -2.691 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.428 9.222 -4.648 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.976 9.052 -3.568 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.484 7.695 -4.609 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.690 7.687 -4.790 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.180 9.101 -3.837 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.213 8.574 -5.236 1.00 0.00 H new ATOM 86 N PRO A 7 2.425 6.998 -1.772 1.00 0.00 N ATOM 87 CA PRO A 7 2.448 5.668 -2.388 1.00 0.00 C ATOM 88 C PRO A 7 1.982 4.576 -1.430 1.00 0.00 C ATOM 89 O PRO A 7 2.146 4.688 -0.216 1.00 0.00 O ATOM 90 CB PRO A 7 3.922 5.476 -2.740 1.00 0.00 C ATOM 91 CG PRO A 7 4.658 6.285 -1.730 1.00 0.00 C ATOM 92 CD PRO A 7 3.778 7.469 -1.421 1.00 0.00 C ATOM 0 HA PRO A 7 1.775 5.599 -3.243 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.208 4.425 -2.691 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.135 5.817 -3.753 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.855 5.701 -0.831 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.624 6.608 -2.118 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.843 7.754 -0.371 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.062 8.343 -2.006 1.00 0.00 H new ATOM 100 N PRO A 8 1.391 3.502 -1.973 1.00 0.00 N ATOM 101 CA PRO A 8 0.897 2.379 -1.170 1.00 0.00 C ATOM 102 C PRO A 8 2.030 1.537 -0.592 1.00 0.00 C ATOM 103 O PRO A 8 2.997 1.221 -1.285 1.00 0.00 O ATOM 104 CB PRO A 8 0.081 1.561 -2.173 1.00 0.00 C ATOM 105 CG PRO A 8 0.692 1.871 -3.497 1.00 0.00 C ATOM 106 CD PRO A 8 1.161 3.298 -3.415 1.00 0.00 C ATOM 0 HA PRO A 8 0.324 2.715 -0.306 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.134 0.495 -1.952 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.973 1.839 -2.148 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.523 1.199 -3.710 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.034 1.745 -4.300 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.072 3.455 -3.993 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.413 3.989 -3.804 1.00 0.00 H new ATOM 114 N GLN A 9 1.904 1.178 0.681 1.00 0.00 N ATOM 115 CA GLN A 9 2.917 0.373 1.351 1.00 0.00 C ATOM 116 C GLN A 9 2.285 -0.823 2.057 1.00 0.00 C ATOM 117 O GLN A 9 1.092 -0.819 2.358 1.00 0.00 O ATOM 118 CB GLN A 9 3.689 1.226 2.361 1.00 0.00 C ATOM 119 CG GLN A 9 5.198 1.149 2.194 1.00 0.00 C ATOM 120 CD GLN A 9 5.795 2.449 1.693 1.00 0.00 C ATOM 121 OE1 GLN A 9 6.558 2.464 0.728 1.00 0.00 O ATOM 122 NE2 GLN A 9 5.450 3.551 2.351 1.00 0.00 N ATOM 0 H GLN A 9 1.110 1.432 1.269 1.00 0.00 H new ATOM 0 HA GLN A 9 3.608 0.001 0.594 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.373 2.265 2.263 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.427 0.907 3.370 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.653 0.889 3.150 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.442 0.348 1.496 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.814 3.492 3.146 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.821 4.456 2.061 1.00 0.00 H new ATOM 131 N CYS A 10 3.094 -1.845 2.317 1.00 0.00 N ATOM 132 CA CYS A 10 2.615 -3.048 2.987 1.00 0.00 C ATOM 133 C CYS A 10 3.326 -3.248 4.322 1.00 0.00 C ATOM 134 O CYS A 10 4.315 -2.577 4.616 1.00 0.00 O ATOM 135 CB CYS A 10 2.826 -4.273 2.096 1.00 0.00 C ATOM 136 SG CYS A 10 1.424 -4.643 0.994 1.00 0.00 S ATOM 0 H CYS A 10 4.084 -1.864 2.074 1.00 0.00 H new ATOM 0 HA CYS A 10 1.549 -2.926 3.178 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.719 -4.119 1.490 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.016 -5.140 2.728 1.00 0.00 H new ATOM 141 N TYR A 11 2.814 -4.173 5.126 1.00 0.00 N ATOM 142 CA TYR A 11 3.400 -4.462 6.429 1.00 0.00 C ATOM 143 C TYR A 11 4.301 -5.692 6.361 1.00 0.00 C ATOM 144 O TYR A 11 3.874 -6.764 6.837 1.00 0.00 O ATOM 145 CB TYR A 11 2.300 -4.679 7.469 1.00 0.00 C ATOM 146 CG TYR A 11 2.437 -3.797 8.690 1.00 0.00 C ATOM 147 CD1 TYR A 11 3.401 -4.058 9.654 1.00 0.00 C ATOM 148 CD2 TYR A 11 1.602 -2.701 8.875 1.00 0.00 C ATOM 149 CE1 TYR A 11 3.529 -3.253 10.771 1.00 0.00 C ATOM 150 CE2 TYR A 11 1.726 -1.892 9.989 1.00 0.00 C ATOM 151 CZ TYR A 11 2.690 -2.171 10.933 1.00 0.00 C ATOM 152 OH TYR A 11 2.815 -1.368 12.043 1.00 0.00 O ATOM 153 OXT TYR A 11 5.426 -5.571 5.831 1.00 0.00 O ATOM 0 H TYR A 11 1.994 -4.736 4.898 1.00 0.00 H new ATOM 0 HA TYR A 11 4.007 -3.606 6.724 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.331 -4.494 7.005 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.309 -5.723 7.783 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.062 -4.903 9.530 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.845 -2.478 8.137 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.283 -3.471 11.513 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.070 -1.044 10.119 1.00 0.00 H new ATOM 0 HH TYR A 11 2.149 -0.650 12.004 1.00 0.00 H new TER 163 TYR A 11