USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 55 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 Single : A 5 GLN : amide:sc= -0.28 X(o=-0.28,f=-0.00072) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N LEU A 4 4.000 -9.350 -11.288 1.00 0.00 N ATOM 51 CA LEU A 4 3.060 -10.104 -12.098 1.00 0.00 C ATOM 52 C LEU A 4 1.951 -10.868 -11.359 1.00 0.00 C ATOM 53 O LEU A 4 2.062 -12.062 -11.086 1.00 0.00 O ATOM 54 CB LEU A 4 3.850 -11.096 -13.013 1.00 0.00 C ATOM 55 CG LEU A 4 3.394 -11.038 -14.475 1.00 0.00 C ATOM 56 CD1 LEU A 4 1.882 -11.191 -14.657 1.00 0.00 C ATOM 57 CD2 LEU A 4 3.765 -9.704 -15.081 1.00 0.00 C ATOM 0 HA LEU A 4 2.524 -9.342 -12.663 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.914 -10.866 -12.959 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.724 -12.111 -12.637 1.00 0.00 H new ATOM 0 HG LEU A 4 3.894 -11.875 -14.963 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.636 -11.140 -15.718 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.563 -12.153 -14.257 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.369 -10.389 -14.126 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.437 -9.672 -16.120 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.280 -8.903 -14.523 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.846 -9.573 -15.038 1.00 0.00 H new ATOM 69 N GLN A 5 0.832 -10.174 -11.031 1.00 0.00 N ATOM 70 CA GLN A 5 -0.346 -10.678 -10.348 1.00 0.00 C ATOM 71 C GLN A 5 -1.446 -10.921 -11.397 1.00 0.00 C ATOM 72 O GLN A 5 -1.173 -11.292 -12.539 1.00 0.00 O ATOM 73 CB GLN A 5 -0.796 -9.661 -9.238 1.00 0.00 C ATOM 74 CG GLN A 5 -0.279 -8.186 -9.319 1.00 0.00 C ATOM 75 CD GLN A 5 0.811 -7.935 -8.286 1.00 0.00 C ATOM 76 OE1 GLN A 5 0.881 -6.969 -7.541 1.00 0.00 O ATOM 77 NE2 GLN A 5 1.759 -8.879 -8.203 1.00 0.00 N ATOM 0 H GLN A 5 0.741 -9.184 -11.260 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.132 -11.621 -9.846 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.886 -9.630 -9.239 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.490 -10.067 -8.274 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.108 -7.987 -10.318 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.107 -7.497 -9.155 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.722 -9.694 -8.815 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.518 -8.782 -7.528 1.00 0.00 H new ATOM 86 N ASP A 6 -2.736 -10.714 -11.022 1.00 0.00 N ATOM 87 CA ASP A 6 -3.965 -10.862 -11.792 1.00 0.00 C ATOM 88 C ASP A 6 -4.135 -9.768 -12.859 1.00 0.00 C ATOM 89 O ASP A 6 -4.595 -10.016 -13.973 1.00 0.00 O ATOM 90 CB ASP A 6 -5.151 -10.816 -10.778 1.00 0.00 C ATOM 91 CG ASP A 6 -4.960 -11.881 -9.723 1.00 0.00 C ATOM 92 OD1 ASP A 6 -5.403 -13.034 -9.962 1.00 0.00 O ATOM 93 OD2 ASP A 6 -4.338 -11.545 -8.676 1.00 0.00 O ATOM 0 H ASP A 6 -2.944 -10.408 -10.071 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.934 -11.807 -12.335 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.205 -9.833 -10.311 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -6.095 -10.973 -11.300 1.00 0.00 H new ATOM 98 N ASP A 7 -3.752 -8.513 -12.506 1.00 0.00 N ATOM 99 CA ASP A 7 -3.794 -7.292 -13.296 1.00 0.00 C ATOM 100 C ASP A 7 -2.471 -7.106 -14.049 1.00 0.00 C ATOM 101 O ASP A 7 -1.504 -6.559 -13.523 1.00 0.00 O ATOM 102 CB ASP A 7 -4.055 -6.053 -12.370 1.00 0.00 C ATOM 103 CG ASP A 7 -5.001 -6.422 -11.244 1.00 0.00 C ATOM 104 OD1 ASP A 7 -4.476 -6.944 -10.220 1.00 0.00 O ATOM 105 OD2 ASP A 7 -6.235 -6.215 -11.401 1.00 0.00 O ATOM 0 H ASP A 7 -3.375 -8.333 -11.575 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.608 -7.373 -14.017 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.112 -5.694 -11.958 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.478 -5.237 -12.955 1.00 0.00 H new ATOM 110 N TYR A 8 -2.377 -7.565 -15.321 1.00 0.00 N ATOM 111 CA TYR A 8 -1.172 -7.443 -16.111 1.00 0.00 C ATOM 112 C TYR A 8 -1.550 -7.203 -17.572 1.00 0.00 C ATOM 113 O TYR A 8 -2.642 -7.553 -18.020 1.00 0.00 O ATOM 114 CB TYR A 8 -0.201 -8.643 -15.937 1.00 0.00 C ATOM 115 CG TYR A 8 1.139 -8.232 -16.498 1.00 0.00 C ATOM 116 CD1 TYR A 8 1.851 -7.217 -15.896 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.643 -8.815 -17.631 1.00 0.00 C ATOM 118 CE1 TYR A 8 3.039 -6.789 -16.413 1.00 0.00 C ATOM 119 CE2 TYR A 8 2.835 -8.390 -18.155 1.00 0.00 C ATOM 120 CZ TYR A 8 3.546 -7.371 -17.555 1.00 0.00 C ATOM 121 OH TYR A 8 4.774 -6.953 -18.115 1.00 0.00 O ATOM 0 H TYR A 8 -3.145 -8.026 -15.809 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.612 -6.583 -15.745 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -0.109 -8.912 -14.885 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.581 -9.522 -16.458 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.463 -6.753 -15.001 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.098 -9.613 -18.113 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.583 -5.993 -15.927 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.223 -8.858 -19.048 1.00 0.00 H new ATOM 0 HH TYR A 8 4.965 -7.482 -18.917 1.00 0.00 H new ATOM 131 N GLU A 9 -0.583 -6.596 -18.306 1.00 0.00 N ATOM 132 CA GLU A 9 -0.602 -6.236 -19.703 1.00 0.00 C ATOM 133 C GLU A 9 0.853 -6.037 -20.094 1.00 0.00 C ATOM 134 O GLU A 9 1.583 -5.286 -19.447 1.00 0.00 O ATOM 135 CB GLU A 9 -1.458 -4.966 -19.968 1.00 0.00 C ATOM 136 CG GLU A 9 -1.636 -4.531 -21.449 1.00 0.00 C ATOM 137 CD GLU A 9 -2.484 -3.267 -21.492 1.00 0.00 C ATOM 138 OE1 GLU A 9 -3.719 -3.373 -21.253 1.00 0.00 O ATOM 139 OE2 GLU A 9 -1.898 -2.178 -21.739 1.00 0.00 O ATOM 0 H GLU A 9 0.302 -6.332 -17.872 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.070 -7.015 -20.305 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.448 -5.130 -19.542 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.010 -4.136 -19.423 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.664 -4.349 -21.908 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.115 -5.326 -22.021 1.00 0.00 H new ATOM 146 N ASP A 10 1.351 -6.702 -21.170 1.00 0.00 N ATOM 147 CA ASP A 10 2.703 -6.677 -21.726 1.00 0.00 C ATOM 148 C ASP A 10 3.145 -5.399 -22.466 1.00 0.00 C ATOM 149 O ASP A 10 3.885 -5.418 -23.449 1.00 0.00 O ATOM 150 CB ASP A 10 2.937 -7.982 -22.571 1.00 0.00 C ATOM 151 CG ASP A 10 1.753 -8.439 -23.443 1.00 0.00 C ATOM 152 OD1 ASP A 10 0.580 -8.377 -22.975 1.00 0.00 O ATOM 153 OD2 ASP A 10 2.022 -8.922 -24.573 1.00 0.00 O ATOM 0 H ASP A 10 0.749 -7.323 -21.710 1.00 0.00 H new ATOM 0 HA ASP A 10 3.367 -6.652 -20.862 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.800 -7.823 -23.218 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.195 -8.792 -21.889 1.00 0.00 H new ATOM 158 N MET A 11 2.668 -4.237 -21.952 1.00 0.00 N ATOM 159 CA MET A 11 2.916 -2.879 -22.421 1.00 0.00 C ATOM 160 C MET A 11 3.837 -2.196 -21.406 1.00 0.00 C ATOM 161 O MET A 11 4.506 -1.200 -21.679 1.00 0.00 O ATOM 162 CB MET A 11 1.573 -2.096 -22.585 1.00 0.00 C ATOM 163 CG MET A 11 1.060 -2.044 -24.035 1.00 0.00 C ATOM 164 SD MET A 11 0.698 -3.662 -24.791 1.00 0.00 S ATOM 165 CE MET A 11 0.640 -3.038 -26.495 1.00 0.00 C ATOM 0 H MET A 11 2.055 -4.242 -21.137 1.00 0.00 H new ATOM 0 HA MET A 11 3.393 -2.896 -23.401 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.813 -2.560 -21.957 1.00 0.00 H new ATOM 0 HB3 MET A 11 1.710 -1.078 -22.221 1.00 0.00 H new ATOM 0 HG2 MET A 11 0.154 -1.438 -24.061 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.803 -1.533 -24.648 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.426 -3.861 -27.177 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.143 -2.284 -26.580 1.00 0.00 H new ATOM 0 HE3 MET A 11 1.601 -2.594 -26.753 1.00 0.00 H new