USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 95 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 3 THR OG1 : rot -53:sc= 1.06 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0312) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -9.446 0.501 3.258 1.00 0.00 N ATOM 31 CA THR A 3 -8.013 0.249 3.594 1.00 0.00 C ATOM 32 C THR A 3 -7.251 -0.207 2.351 1.00 0.00 C ATOM 33 O THR A 3 -6.433 -1.104 2.406 1.00 0.00 O ATOM 34 CB THR A 3 -8.034 -0.856 4.654 1.00 0.00 C ATOM 35 OG1 THR A 3 -6.699 -1.209 4.991 1.00 0.00 O ATOM 36 CG2 THR A 3 -8.767 -2.085 4.109 1.00 0.00 C ATOM 0 HA THR A 3 -7.513 1.146 3.959 1.00 0.00 H new ATOM 0 HB THR A 3 -8.553 -0.495 5.542 1.00 0.00 H new ATOM 0 HG1 THR A 3 -6.203 -1.428 4.175 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.779 -2.868 4.868 1.00 0.00 H new ATOM 0 HG22 THR A 3 -9.791 -1.814 3.852 1.00 0.00 H new ATOM 0 HG23 THR A 3 -8.254 -2.450 3.219 1.00 0.00 H new ATOM 44 N LEU A 4 -7.512 0.409 1.232 1.00 0.00 N ATOM 45 CA LEU A 4 -6.804 0.021 -0.015 1.00 0.00 C ATOM 46 C LEU A 4 -5.458 0.736 -0.094 1.00 0.00 C ATOM 47 O LEU A 4 -4.429 0.115 -0.268 1.00 0.00 O ATOM 48 CB LEU A 4 -7.722 0.464 -1.155 1.00 0.00 C ATOM 49 CG LEU A 4 -8.787 -0.604 -1.398 1.00 0.00 C ATOM 50 CD1 LEU A 4 -9.963 -0.381 -0.445 1.00 0.00 C ATOM 51 CD2 LEU A 4 -9.280 -0.511 -2.845 1.00 0.00 C ATOM 0 H LEU A 4 -8.187 1.166 1.129 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.599 -1.049 -0.059 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.195 1.414 -0.907 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.140 0.625 -2.063 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.358 -1.590 -1.221 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.722 -1.143 -0.619 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.614 -0.446 0.585 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.392 0.605 -0.621 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.040 -1.272 -3.020 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.708 0.476 -3.021 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.443 -0.670 -3.525 1.00 0.00 H new ATOM 63 N GLU A 5 -5.448 2.037 0.043 1.00 0.00 N ATOM 64 CA GLU A 5 -4.152 2.772 -0.015 1.00 0.00 C ATOM 65 C GLU A 5 -3.206 2.209 1.037 1.00 0.00 C ATOM 66 O GLU A 5 -2.021 2.062 0.809 1.00 0.00 O ATOM 67 CB GLU A 5 -4.493 4.237 0.279 1.00 0.00 C ATOM 68 CG GLU A 5 -4.055 5.110 -0.899 1.00 0.00 C ATOM 69 CD GLU A 5 -5.195 5.209 -1.914 1.00 0.00 C ATOM 70 OE1 GLU A 5 -6.310 5.479 -1.498 1.00 0.00 O ATOM 71 OE2 GLU A 5 -4.935 5.012 -3.089 1.00 0.00 O ATOM 0 H GLU A 5 -6.274 2.617 0.191 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.658 2.674 -0.982 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.565 4.345 0.447 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.993 4.562 1.192 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.781 6.104 -0.546 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.170 4.684 -1.371 1.00 0.00 H new ATOM 78 N LYS A 6 -3.728 1.855 2.181 1.00 0.00 N ATOM 79 CA LYS A 6 -2.865 1.262 3.232 1.00 0.00 C ATOM 80 C LYS A 6 -2.279 -0.055 2.712 1.00 0.00 C ATOM 81 O LYS A 6 -1.348 -0.598 3.275 1.00 0.00 O ATOM 82 CB LYS A 6 -3.792 1.008 4.426 1.00 0.00 C ATOM 83 CG LYS A 6 -3.343 1.858 5.617 1.00 0.00 C ATOM 84 CD LYS A 6 -3.666 1.123 6.920 1.00 0.00 C ATOM 85 CE LYS A 6 -4.097 2.134 7.985 1.00 0.00 C ATOM 86 NZ LYS A 6 -2.838 2.515 8.685 1.00 0.00 N ATOM 0 H LYS A 6 -4.713 1.952 2.429 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.033 1.909 3.510 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.820 1.253 4.159 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.775 -0.048 4.694 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.273 2.055 5.554 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.847 2.825 5.598 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.460 0.395 6.752 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.793 0.568 7.263 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.576 3.003 7.534 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.817 1.696 8.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.052 3.207 9.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.408 1.669 9.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.175 2.935 8.003 1.00 0.00 H new ATOM 100 N LEU A 7 -2.820 -0.571 1.632 1.00 0.00 N ATOM 101 CA LEU A 7 -2.303 -1.841 1.068 1.00 0.00 C ATOM 102 C LEU A 7 -1.337 -1.540 -0.088 1.00 0.00 C ATOM 103 O LEU A 7 -0.446 -2.313 -0.384 1.00 0.00 O ATOM 104 CB LEU A 7 -3.564 -2.599 0.605 1.00 0.00 C ATOM 105 CG LEU A 7 -3.750 -2.504 -0.916 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.963 -3.625 -1.597 1.00 0.00 C ATOM 107 CD2 LEU A 7 -5.237 -2.651 -1.258 1.00 0.00 C ATOM 0 H LEU A 7 -3.601 -0.158 1.121 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.733 -2.436 1.781 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.489 -3.646 0.899 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.441 -2.189 1.106 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.387 -1.538 -1.266 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.095 -3.558 -2.677 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.905 -3.527 -1.354 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.328 -4.590 -1.246 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.370 -2.584 -2.338 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.597 -3.618 -0.907 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.802 -1.856 -0.772 1.00 0.00 H new ATOM 119 N MET A 8 -1.510 -0.418 -0.738 1.00 0.00 N ATOM 120 CA MET A 8 -0.616 -0.054 -1.870 1.00 0.00 C ATOM 121 C MET A 8 0.603 0.716 -1.359 1.00 0.00 C ATOM 122 O MET A 8 1.721 0.470 -1.770 1.00 0.00 O ATOM 123 CB MET A 8 -1.470 0.834 -2.777 1.00 0.00 C ATOM 124 CG MET A 8 -1.152 0.526 -4.241 1.00 0.00 C ATOM 125 SD MET A 8 -2.030 -0.974 -4.747 1.00 0.00 S ATOM 126 CE MET A 8 -2.085 -0.617 -6.521 1.00 0.00 C ATOM 0 H MET A 8 -2.239 0.264 -0.529 1.00 0.00 H new ATOM 0 HA MET A 8 -0.237 -0.931 -2.395 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.528 0.662 -2.580 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.273 1.885 -2.565 1.00 0.00 H new ATOM 0 HG2 MET A 8 -1.448 1.364 -4.872 1.00 0.00 H new ATOM 0 HG3 MET A 8 -0.078 0.393 -4.371 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.594 -1.429 -7.040 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.624 0.315 -6.688 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.069 -0.522 -6.905 1.00 0.00 H new ATOM 136 N LYS A 9 0.396 1.649 -0.465 1.00 0.00 N ATOM 137 CA LYS A 9 1.544 2.439 0.076 1.00 0.00 C ATOM 138 C LYS A 9 2.640 1.501 0.586 1.00 0.00 C ATOM 139 O LYS A 9 3.793 1.866 0.648 1.00 0.00 O ATOM 140 CB LYS A 9 0.960 3.263 1.229 1.00 0.00 C ATOM 141 CG LYS A 9 1.149 4.756 0.946 1.00 0.00 C ATOM 142 CD LYS A 9 -0.188 5.374 0.528 1.00 0.00 C ATOM 143 CE LYS A 9 -0.274 5.428 -0.999 1.00 0.00 C ATOM 144 NZ LYS A 9 -0.880 6.755 -1.304 1.00 0.00 N ATOM 0 H LYS A 9 -0.518 1.898 -0.086 1.00 0.00 H new ATOM 0 HA LYS A 9 1.999 3.074 -0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.100 3.037 1.349 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.451 2.996 2.165 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.532 5.259 1.834 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.888 4.896 0.157 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.013 4.785 0.928 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.282 6.377 0.943 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.712 5.330 -1.454 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.887 4.615 -1.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.065 6.826 -2.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.774 6.857 -0.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.224 7.510 -1.018 1.00 0.00 H new ATOM 158 N ALA A 10 2.291 0.299 0.949 1.00 0.00 N ATOM 159 CA ALA A 10 3.319 -0.653 1.448 1.00 0.00 C ATOM 160 C ALA A 10 4.224 -1.102 0.298 1.00 0.00 C ATOM 161 O ALA A 10 5.428 -1.140 0.427 1.00 0.00 O ATOM 162 CB ALA A 10 2.530 -1.840 2.003 1.00 0.00 C ATOM 0 H ALA A 10 1.338 -0.065 0.921 1.00 0.00 H new ATOM 0 HA ALA A 10 3.963 -0.204 2.205 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.222 -2.587 2.391 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.877 -1.499 2.806 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.928 -2.281 1.208 1.00 0.00 H new ATOM 168 N PHE A 11 3.654 -1.440 -0.824 1.00 0.00 N ATOM 169 CA PHE A 11 4.484 -1.890 -1.974 1.00 0.00 C ATOM 170 C PHE A 11 5.458 -0.788 -2.397 1.00 0.00 C ATOM 171 O PHE A 11 6.445 -1.043 -3.061 1.00 0.00 O ATOM 172 CB PHE A 11 3.482 -2.181 -3.094 1.00 0.00 C ATOM 173 CG PHE A 11 2.394 -3.111 -2.601 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.687 -4.121 -1.674 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.084 -2.955 -3.071 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.672 -4.972 -1.221 1.00 0.00 C ATOM 177 CE2 PHE A 11 0.071 -3.806 -2.619 1.00 0.00 C ATOM 178 CZ PHE A 11 0.364 -4.814 -1.693 1.00 0.00 C ATOM 0 H PHE A 11 2.648 -1.424 -0.994 1.00 0.00 H new ATOM 0 HA PHE A 11 5.088 -2.763 -1.727 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.040 -1.249 -3.446 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.997 -2.631 -3.943 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.696 -4.243 -1.309 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.856 -2.176 -3.784 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.898 -5.750 -0.507 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.938 -3.686 -2.984 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.419 -5.470 -1.343 1.00 0.00 H new ATOM 188 N GLU A 12 5.187 0.433 -2.026 1.00 0.00 N ATOM 189 CA GLU A 12 6.095 1.551 -2.413 1.00 0.00 C ATOM 190 C GLU A 12 6.831 2.096 -1.187 1.00 0.00 C ATOM 191 O GLU A 12 8.008 2.392 -1.238 1.00 0.00 O ATOM 192 CB GLU A 12 5.168 2.620 -2.988 1.00 0.00 C ATOM 193 CG GLU A 12 5.396 2.746 -4.496 1.00 0.00 C ATOM 194 CD GLU A 12 4.471 3.824 -5.065 1.00 0.00 C ATOM 195 OE1 GLU A 12 4.294 4.833 -4.404 1.00 0.00 O ATOM 196 OE2 GLU A 12 3.956 3.622 -6.152 1.00 0.00 O ATOM 0 H GLU A 12 4.376 0.706 -1.471 1.00 0.00 H new ATOM 0 HA GLU A 12 6.858 1.233 -3.123 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.129 2.359 -2.788 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.355 3.577 -2.501 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.436 3.002 -4.697 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.202 1.791 -4.985 1.00 0.00 H new ATOM 203 N SER A 13 6.137 2.248 -0.093 1.00 0.00 N ATOM 204 CA SER A 13 6.786 2.796 1.133 1.00 0.00 C ATOM 205 C SER A 13 7.650 1.737 1.816 1.00 0.00 C ATOM 206 O SER A 13 8.620 2.050 2.478 1.00 0.00 O ATOM 207 CB SER A 13 5.634 3.216 2.045 1.00 0.00 C ATOM 208 OG SER A 13 6.134 4.060 3.073 1.00 0.00 O ATOM 0 H SER A 13 5.149 2.017 0.006 1.00 0.00 H new ATOM 0 HA SER A 13 7.448 3.630 0.898 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.870 3.738 1.469 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.159 2.336 2.479 1.00 0.00 H new ATOM 0 HG SER A 13 5.398 4.333 3.659 1.00 0.00 H new