USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 hydrogens (10 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 NoAdj-H: A 11 DAB HD2 : A 11 DAB ND : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 36:sc= 0.123 USER MOD Single : A 13 THR OG1 : rot 36:sc= 0.295 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.054 5.545 8.196 1.00 0.00 C HETATM 2 O ACE A 1 -0.864 5.438 8.501 1.00 0.00 O HETATM 3 CH3 ACE A 1 -3.105 5.842 9.260 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.610 6.778 9.021 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.835 5.033 9.287 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.623 5.928 10.234 1.00 0.00 H new ATOM 7 N ILE A 2 -2.518 5.433 6.942 1.00 0.00 N ATOM 8 CA ILE A 2 -1.644 5.139 5.772 1.00 0.00 C ATOM 9 C ILE A 2 -0.925 6.436 5.282 1.00 0.00 C ATOM 10 O ILE A 2 -1.581 7.376 4.822 1.00 0.00 O ATOM 11 CB ILE A 2 -2.396 4.351 4.628 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.596 5.078 3.937 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.820 2.933 5.089 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.251 5.739 2.591 1.00 0.00 C ATOM 0 H ILE A 2 -3.503 5.541 6.700 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.863 4.453 6.100 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.637 4.285 3.849 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.399 4.358 3.779 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.981 5.841 4.614 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.334 2.424 4.274 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.935 2.363 5.372 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.489 3.014 5.946 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.140 6.219 2.183 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.472 6.486 2.742 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.896 4.980 1.894 1.00 0.00 H new ATOM 26 N TRP A 3 0.418 6.501 5.401 1.00 0.00 N ATOM 27 CA TRP A 3 1.216 7.679 4.929 1.00 0.00 C ATOM 28 C TRP A 3 1.382 7.872 3.378 1.00 0.00 C ATOM 29 O TRP A 3 1.909 8.909 2.962 1.00 0.00 O ATOM 30 CB TRP A 3 2.579 7.755 5.685 1.00 0.00 C ATOM 31 CG TRP A 3 3.538 6.548 5.616 1.00 0.00 C ATOM 32 CD1 TRP A 3 3.715 5.609 6.654 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.395 6.141 4.602 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.644 4.610 6.309 1.00 0.00 N ATOM 35 CE2 TRP A 3 5.048 4.955 5.032 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.687 6.694 3.327 1.00 0.00 C ATOM 37 CZ2 TRP A 3 5.979 4.308 4.185 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.612 6.040 2.513 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.247 4.866 2.935 1.00 0.00 C ATOM 0 H TRP A 3 0.982 5.760 5.817 1.00 0.00 H new ATOM 0 HA TRP A 3 0.594 8.535 5.190 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.117 8.625 5.308 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.363 7.944 6.736 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.198 5.652 7.601 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.949 3.815 6.871 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.204 7.601 2.995 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 6.472 3.400 4.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.842 6.447 1.539 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.958 4.383 2.281 1.00 0.00 H new ATOM 50 N GLY A 4 0.940 6.920 2.540 1.00 0.00 N ATOM 51 CA GLY A 4 1.058 7.024 1.069 1.00 0.00 C ATOM 52 C GLY A 4 0.254 5.944 0.322 1.00 0.00 C ATOM 53 O GLY A 4 -0.812 6.236 -0.226 1.00 0.00 O ATOM 0 H GLY A 4 0.493 6.060 2.857 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.715 8.009 0.751 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.108 6.946 0.788 1.00 0.00 H new ATOM 57 N ASP A 5 0.769 4.703 0.309 1.00 0.00 N ATOM 58 CA ASP A 5 0.125 3.558 -0.395 1.00 0.00 C ATOM 59 C ASP A 5 -1.095 2.981 0.390 1.00 0.00 C ATOM 60 O ASP A 5 -0.994 2.655 1.578 1.00 0.00 O ATOM 61 CB ASP A 5 1.176 2.446 -0.666 1.00 0.00 C ATOM 62 CG ASP A 5 2.300 2.808 -1.659 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.076 2.758 -2.871 1.00 0.00 O ATOM 0 H ASP A 5 1.639 4.456 0.781 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.262 3.933 -1.342 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.633 2.166 0.283 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.656 1.565 -1.042 1.00 0.00 H new ATOM 68 N SER A 6 -2.239 2.842 -0.309 1.00 0.00 N ATOM 69 CA SER A 6 -3.504 2.321 0.258 1.00 0.00 C ATOM 70 C SER A 6 -3.588 0.775 0.085 1.00 0.00 C ATOM 71 O SER A 6 -4.107 0.256 -0.909 1.00 0.00 O ATOM 72 CB SER A 6 -4.703 3.049 -0.395 1.00 0.00 C ATOM 73 OG SER A 6 -4.698 4.442 -0.096 1.00 0.00 O ATOM 0 H SER A 6 -2.314 3.091 -1.295 1.00 0.00 H new ATOM 0 HA SER A 6 -3.534 2.520 1.329 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.670 2.908 -1.475 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.634 2.604 -0.044 1.00 0.00 H new ATOM 0 HG SER A 6 -5.467 4.871 -0.525 1.00 0.00 H new ATOM 79 N GLY A 7 -3.056 0.064 1.087 1.00 0.00 N ATOM 80 CA GLY A 7 -3.022 -1.419 1.111 1.00 0.00 C ATOM 81 C GLY A 7 -1.647 -1.865 1.626 1.00 0.00 C ATOM 82 O GLY A 7 -1.445 -1.960 2.840 1.00 0.00 O ATOM 0 H GLY A 7 -2.634 0.494 1.910 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.812 -1.806 1.755 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.201 -1.818 0.113 1.00 0.00 H new ATOM 86 N LYS A 8 -0.706 -2.125 0.699 1.00 0.00 N ATOM 87 CA LYS A 8 0.682 -2.519 1.039 1.00 0.00 C ATOM 88 C LYS A 8 1.468 -1.196 1.263 1.00 0.00 C ATOM 89 O LYS A 8 1.863 -0.531 0.299 1.00 0.00 O ATOM 90 CB LYS A 8 1.319 -3.399 -0.071 1.00 0.00 C ATOM 91 CG LYS A 8 0.714 -4.816 -0.216 1.00 0.00 C ATOM 92 CD LYS A 8 1.428 -5.724 -1.246 1.00 0.00 C ATOM 93 CE LYS A 8 1.329 -5.316 -2.732 1.00 0.00 C ATOM 94 NZ LYS A 8 -0.044 -5.438 -3.272 1.00 0.00 N ATOM 0 H LYS A 8 -0.881 -2.069 -0.304 1.00 0.00 H new ATOM 0 HA LYS A 8 0.705 -3.136 1.937 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.221 -2.880 -1.025 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.386 -3.496 0.131 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.736 -5.307 0.757 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.334 -4.721 -0.501 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.484 -5.774 -0.979 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.026 -6.732 -1.145 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.668 -4.286 -2.844 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.002 -5.939 -3.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.051 -5.151 -4.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.362 -6.425 -3.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.686 -4.823 -2.731 1.00 0.00 H new ATOM 108 N LEU A 9 1.676 -0.823 2.541 1.00 0.00 N ATOM 109 CA LEU A 9 2.360 0.444 2.919 1.00 0.00 C ATOM 110 C LEU A 9 3.916 0.367 2.864 1.00 0.00 C ATOM 111 O LEU A 9 4.603 0.338 3.889 1.00 0.00 O ATOM 112 CB LEU A 9 1.756 0.891 4.283 1.00 0.00 C ATOM 113 CG LEU A 9 2.113 2.314 4.792 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.661 3.437 3.837 1.00 0.00 C ATOM 115 CD2 LEU A 9 1.506 2.534 6.191 1.00 0.00 C ATOM 0 H LEU A 9 1.379 -1.383 3.341 1.00 0.00 H new ATOM 0 HA LEU A 9 2.169 1.220 2.177 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.671 0.822 4.209 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.070 0.174 5.041 1.00 0.00 H new ATOM 0 HG LEU A 9 3.201 2.368 4.838 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.942 4.404 4.254 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.142 3.306 2.868 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.579 3.396 3.713 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.759 3.534 6.544 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.422 2.431 6.138 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.907 1.793 6.882 1.00 0.00 H new ATOM 127 N ILE A 10 4.448 0.358 1.628 1.00 0.00 N ATOM 128 CA ILE A 10 5.897 0.294 1.341 1.00 0.00 C ATOM 129 C ILE A 10 6.123 1.152 0.055 1.00 0.00 C ATOM 130 O ILE A 10 5.800 0.746 -1.065 1.00 0.00 O ATOM 131 CB ILE A 10 6.471 -1.163 1.234 1.00 0.00 C ATOM 132 CG1 ILE A 10 5.827 -2.104 0.163 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.558 -1.878 2.604 1.00 0.00 C ATOM 134 CD1 ILE A 10 6.718 -2.330 -1.067 1.00 0.00 C ATOM 0 H ILE A 10 3.875 0.396 0.785 1.00 0.00 H new ATOM 0 HA ILE A 10 6.463 0.698 2.180 1.00 0.00 H new ATOM 0 HB ILE A 10 7.477 -0.974 0.859 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.605 -3.067 0.623 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.877 -1.678 -0.159 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.962 -2.881 2.466 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.211 -1.312 3.269 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.563 -1.945 3.043 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.209 -2.992 -1.768 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.919 -1.374 -1.551 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.659 -2.785 -0.756 1.00 0.00 H new HETATM 146 N DAB A 11 6.635 2.373 0.252 1.00 0.00 N HETATM 147 CA DAB A 11 6.949 3.333 -0.844 1.00 0.00 C HETATM 148 C DAB A 11 8.238 4.117 -0.416 1.00 0.00 C HETATM 149 O DAB A 11 8.159 5.307 -0.088 1.00 0.00 O HETATM 150 CB DAB A 11 5.754 4.282 -1.175 1.00 0.00 C HETATM 151 CG DAB A 11 4.577 3.693 -1.988 1.00 0.00 C HETATM 152 ND DAB A 11 3.478 3.190 -1.139 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.188 4.459 -2.659 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.946 2.880 -2.613 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.548 3.253 -0.123 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.356 4.662 -0.234 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.147 5.138 -1.724 1.00 0.00 H new HETATM 0 HA DAB A 11 7.129 2.792 -1.773 1.00 0.00 H new HETATM 0 H DAB A 11 7.230 2.331 1.079 1.00 0.00 H new ATOM 160 N THR A 12 9.428 3.465 -0.409 1.00 0.00 N ATOM 161 CA THR A 12 10.713 4.098 -0.016 1.00 0.00 C ATOM 162 C THR A 12 11.760 3.825 -1.133 1.00 0.00 C ATOM 163 O THR A 12 12.142 2.676 -1.378 1.00 0.00 O ATOM 164 CB THR A 12 11.215 3.627 1.385 1.00 0.00 C ATOM 165 OG1 THR A 12 11.326 2.207 1.452 1.00 0.00 O ATOM 166 CG2 THR A 12 10.345 4.093 2.566 1.00 0.00 C ATOM 0 H THR A 12 9.524 2.485 -0.676 1.00 0.00 H new ATOM 0 HA THR A 12 10.559 5.172 0.085 1.00 0.00 H new ATOM 0 HB THR A 12 12.192 4.100 1.485 1.00 0.00 H new ATOM 0 HG1 THR A 12 11.635 1.862 0.588 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.768 3.720 3.499 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.317 5.182 2.590 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.333 3.707 2.447 1.00 0.00 H new ATOM 174 N THR A 13 12.228 4.898 -1.799 1.00 0.00 N ATOM 175 CA THR A 13 13.234 4.800 -2.897 1.00 0.00 C ATOM 176 C THR A 13 14.672 4.882 -2.302 1.00 0.00 C ATOM 177 O THR A 13 15.137 5.963 -1.921 1.00 0.00 O ATOM 178 CB THR A 13 12.999 5.880 -4.001 1.00 0.00 C ATOM 179 OG1 THR A 13 13.015 7.196 -3.453 1.00 0.00 O ATOM 180 CG2 THR A 13 11.696 5.705 -4.800 1.00 0.00 C ATOM 0 H THR A 13 11.929 5.853 -1.601 1.00 0.00 H new ATOM 0 HA THR A 13 13.117 3.834 -3.387 1.00 0.00 H new ATOM 0 HB THR A 13 13.829 5.737 -4.693 1.00 0.00 H new ATOM 0 HG1 THR A 13 13.675 7.241 -2.730 1.00 0.00 H new ATOM 0 HG21 THR A 13 11.616 6.498 -5.543 1.00 0.00 H new ATOM 0 HG22 THR A 13 11.704 4.737 -5.301 1.00 0.00 H new ATOM 0 HG23 THR A 13 10.844 5.756 -4.122 1.00 0.00 H new ATOM 188 N ALA A 14 15.365 3.730 -2.232 1.00 0.00 N ATOM 189 CA ALA A 14 16.741 3.646 -1.686 1.00 0.00 C ATOM 190 C ALA A 14 17.787 3.898 -2.798 1.00 0.00 C ATOM 191 O ALA A 14 18.286 3.014 -3.495 1.00 0.00 O ATOM 192 CB ALA A 14 16.910 2.278 -0.998 1.00 0.00 C ATOM 193 OXT ALA A 14 18.083 5.232 -2.930 1.00 0.00 O ATOM 0 H ALA A 14 14.994 2.834 -2.549 1.00 0.00 H new ATOM 0 HA ALA A 14 16.907 4.424 -0.941 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.918 2.198 -0.590 1.00 0.00 H new ATOM 0 HB2 ALA A 14 16.183 2.184 -0.191 1.00 0.00 H new ATOM 0 HB3 ALA A 14 16.749 1.482 -1.726 1.00 0.00 H new TER 200 ALA A 14