USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, 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 5 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 DAB H : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot -169:sc= 0.768 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 38:sc= 0.438 USER MOD Single : A 13 THR OG1 : rot -41:sc= 0.273 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.190 -8.930 -1.177 1.00 0.00 C HETATM 2 O ACE A 1 -1.148 -8.216 -0.173 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.664 -10.376 -1.079 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.539 -10.516 -1.713 1.00 0.00 H new HETATM 0 H2 ACE A 1 -0.867 -11.043 -1.408 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.925 -10.604 -0.046 1.00 0.00 H new ATOM 7 N ILE A 2 -0.832 -8.524 -2.403 1.00 0.00 N ATOM 8 CA ILE A 2 -0.346 -7.148 -2.704 1.00 0.00 C ATOM 9 C ILE A 2 -1.121 -6.632 -3.959 1.00 0.00 C ATOM 10 O ILE A 2 -1.198 -7.320 -4.984 1.00 0.00 O ATOM 11 CB ILE A 2 1.222 -7.036 -2.801 1.00 0.00 C ATOM 12 CG1 ILE A 2 2.028 -8.139 -3.556 1.00 0.00 C ATOM 13 CG2 ILE A 2 1.864 -6.861 -1.398 1.00 0.00 C ATOM 14 CD1 ILE A 2 1.767 -8.287 -5.061 1.00 0.00 C ATOM 0 H ILE A 2 -0.867 -9.132 -3.222 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.565 -6.487 -1.865 1.00 0.00 H new ATOM 0 HB ILE A 2 1.309 -6.156 -3.438 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.090 -7.939 -3.415 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.818 -9.097 -3.080 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.947 -6.787 -1.500 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.480 -5.953 -0.933 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.616 -7.720 -0.775 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.390 -9.087 -5.461 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.717 -8.528 -5.226 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.008 -7.352 -5.566 1.00 0.00 H new ATOM 26 N TRP A 3 -1.711 -5.418 -3.883 1.00 0.00 N ATOM 27 CA TRP A 3 -2.516 -4.842 -5.012 1.00 0.00 C ATOM 28 C TRP A 3 -2.542 -3.282 -5.168 1.00 0.00 C ATOM 29 O TRP A 3 -3.452 -2.766 -5.825 1.00 0.00 O ATOM 30 CB TRP A 3 -3.947 -5.486 -5.023 1.00 0.00 C ATOM 31 CG TRP A 3 -4.844 -5.270 -3.787 1.00 0.00 C ATOM 32 CD1 TRP A 3 -4.773 -6.015 -2.588 1.00 0.00 C ATOM 33 CD2 TRP A 3 -5.849 -4.339 -3.582 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.693 -5.556 -1.628 1.00 0.00 N ATOM 35 CE2 TRP A 3 -6.341 -4.508 -2.262 1.00 0.00 C ATOM 36 CE3 TRP A 3 -6.363 -3.307 -4.410 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -7.330 -3.633 -1.755 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -7.339 -2.457 -3.888 1.00 0.00 C ATOM 39 CH2 TRP A 3 -7.814 -2.616 -2.581 1.00 0.00 C ATOM 0 H TRP A 3 -1.653 -4.813 -3.064 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.969 -5.122 -5.912 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.479 -5.103 -5.894 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.830 -6.560 -5.168 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.093 -6.839 -2.428 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.847 -5.912 -0.685 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.007 -3.182 -5.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -7.704 -3.749 -0.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -7.735 -1.663 -4.503 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.568 -1.940 -2.205 1.00 0.00 H new ATOM 50 N GLY A 4 -1.556 -2.519 -4.652 1.00 0.00 N ATOM 51 CA GLY A 4 -1.560 -1.042 -4.799 1.00 0.00 C ATOM 52 C GLY A 4 -0.550 -0.327 -3.892 1.00 0.00 C ATOM 53 O GLY A 4 -0.893 0.033 -2.763 1.00 0.00 O ATOM 0 H GLY A 4 -0.757 -2.890 -4.137 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.345 -0.789 -5.837 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.560 -0.667 -4.580 1.00 0.00 H new HETATM 57 N DAB A 5 0.672 -0.088 -4.405 1.00 0.00 N HETATM 58 CA DAB A 5 1.754 0.589 -3.630 1.00 0.00 C HETATM 59 C DAB A 5 1.677 2.136 -3.752 1.00 0.00 C HETATM 60 O DAB A 5 1.649 2.683 -4.859 1.00 0.00 O HETATM 61 CB DAB A 5 3.166 0.025 -4.003 1.00 0.00 C HETATM 62 CG DAB A 5 4.091 -0.324 -2.802 1.00 0.00 C HETATM 63 ND DAB A 5 3.521 -1.288 -1.829 1.00 0.00 N HETATM 0 HG3 DAB A 5 5.025 -0.731 -3.189 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.339 0.597 -2.275 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.031 -0.872 -4.607 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.675 0.757 -4.630 1.00 0.00 H new HETATM 0 HA DAB A 5 1.593 0.360 -2.577 1.00 0.00 H new ATOM 71 N SER A 6 1.649 2.825 -2.595 1.00 0.00 N ATOM 72 CA SER A 6 1.569 4.310 -2.536 1.00 0.00 C ATOM 73 C SER A 6 2.239 4.843 -1.233 1.00 0.00 C ATOM 74 O SER A 6 1.553 5.132 -0.246 1.00 0.00 O ATOM 75 CB SER A 6 0.103 4.792 -2.707 1.00 0.00 C ATOM 76 OG SER A 6 -0.753 4.303 -1.675 1.00 0.00 O ATOM 0 H SER A 6 1.681 2.379 -1.678 1.00 0.00 H new ATOM 0 HA SER A 6 2.130 4.730 -3.371 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.079 5.882 -2.709 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.274 4.463 -3.675 1.00 0.00 H new ATOM 0 HG SER A 6 -1.686 4.488 -1.909 1.00 0.00 H new ATOM 82 N GLY A 7 3.581 4.971 -1.234 1.00 0.00 N ATOM 83 CA GLY A 7 4.338 5.479 -0.067 1.00 0.00 C ATOM 84 C GLY A 7 5.659 4.716 0.126 1.00 0.00 C ATOM 85 O GLY A 7 6.633 4.990 -0.581 1.00 0.00 O ATOM 0 H GLY A 7 4.167 4.729 -2.033 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.546 6.540 -0.202 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.728 5.385 0.832 1.00 0.00 H new ATOM 89 N LYS A 8 5.686 3.783 1.096 1.00 0.00 N ATOM 90 CA LYS A 8 6.898 2.965 1.404 1.00 0.00 C ATOM 91 C LYS A 8 6.489 1.477 1.636 1.00 0.00 C ATOM 92 O LYS A 8 6.707 0.668 0.728 1.00 0.00 O ATOM 93 CB LYS A 8 7.787 3.572 2.536 1.00 0.00 C ATOM 94 CG LYS A 8 8.480 4.915 2.203 1.00 0.00 C ATOM 95 CD LYS A 8 9.390 5.474 3.318 1.00 0.00 C ATOM 96 CE LYS A 8 10.705 4.696 3.523 1.00 0.00 C ATOM 97 NZ LYS A 8 11.542 5.333 4.560 1.00 0.00 N ATOM 0 H LYS A 8 4.884 3.568 1.688 1.00 0.00 H new ATOM 0 HA LYS A 8 7.555 2.988 0.534 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.167 3.715 3.421 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.555 2.844 2.798 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.076 4.785 1.300 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.713 5.656 1.975 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.629 6.512 3.087 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.834 5.476 4.256 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.482 3.669 3.811 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.255 4.652 2.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.421 4.790 4.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.772 6.305 4.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.023 5.353 5.461 1.00 0.00 H new ATOM 111 N LEU A 9 5.932 1.093 2.812 1.00 0.00 N ATOM 112 CA LEU A 9 5.512 -0.312 3.094 1.00 0.00 C ATOM 113 C LEU A 9 3.959 -0.372 3.280 1.00 0.00 C ATOM 114 O LEU A 9 3.439 -0.768 4.329 1.00 0.00 O ATOM 115 CB LEU A 9 6.301 -0.896 4.311 1.00 0.00 C ATOM 116 CG LEU A 9 7.804 -1.282 4.170 1.00 0.00 C ATOM 117 CD1 LEU A 9 8.077 -2.285 3.032 1.00 0.00 C ATOM 118 CD2 LEU A 9 8.767 -0.084 4.089 1.00 0.00 C ATOM 0 H LEU A 9 5.761 1.736 3.585 1.00 0.00 H new ATOM 0 HA LEU A 9 5.760 -0.947 2.244 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.231 -0.168 5.119 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.769 -1.789 4.640 1.00 0.00 H new ATOM 0 HG LEU A 9 8.021 -1.786 5.111 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.143 -2.508 2.992 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.520 -3.204 3.216 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.761 -1.853 2.083 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.791 -0.446 3.992 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.515 0.527 3.223 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.678 0.516 4.995 1.00 0.00 H new ATOM 130 N ILE A 10 3.225 0.018 2.222 1.00 0.00 N ATOM 131 CA ILE A 10 1.734 0.018 2.195 1.00 0.00 C ATOM 132 C ILE A 10 1.326 -0.423 0.757 1.00 0.00 C ATOM 133 O ILE A 10 1.139 0.412 -0.133 1.00 0.00 O ATOM 134 CB ILE A 10 1.119 1.365 2.732 1.00 0.00 C ATOM 135 CG1 ILE A 10 -0.434 1.352 2.843 1.00 0.00 C ATOM 136 CG2 ILE A 10 1.562 2.646 1.976 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.013 0.362 3.867 1.00 0.00 C ATOM 0 H ILE A 10 3.644 0.346 1.352 1.00 0.00 H new ATOM 0 HA ILE A 10 1.301 -0.695 2.897 1.00 0.00 H new ATOM 0 HB ILE A 10 1.545 1.416 3.734 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.771 2.356 3.102 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.850 1.119 1.863 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.083 3.517 2.424 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.645 2.753 2.044 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.270 2.570 0.929 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.101 0.432 3.866 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.714 -0.652 3.602 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.635 0.603 4.860 1.00 0.00 H new ATOM 149 N ASP A 11 1.213 -1.750 0.539 1.00 0.00 N ATOM 150 CA ASP A 11 0.856 -2.334 -0.783 1.00 0.00 C ATOM 151 C ASP A 11 -0.530 -3.042 -0.718 1.00 0.00 C ATOM 152 O ASP A 11 -0.626 -4.272 -0.698 1.00 0.00 O ATOM 153 CB ASP A 11 2.046 -3.213 -1.293 1.00 0.00 C ATOM 154 CG ASP A 11 3.113 -2.521 -2.179 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.502 -3.084 -3.205 1.00 0.00 O ATOM 0 H ASP A 11 1.365 -2.449 1.267 1.00 0.00 H new ATOM 0 HA ASP A 11 0.718 -1.557 -1.535 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.551 -3.634 -0.424 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.631 -4.049 -1.856 1.00 0.00 H new ATOM 160 N THR A 12 -1.607 -2.235 -0.691 1.00 0.00 N ATOM 161 CA THR A 12 -3.010 -2.723 -0.657 1.00 0.00 C ATOM 162 C THR A 12 -3.853 -1.706 -1.481 1.00 0.00 C ATOM 163 O THR A 12 -4.080 -1.950 -2.667 1.00 0.00 O ATOM 164 CB THR A 12 -3.508 -3.134 0.768 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.870 -3.541 0.697 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.383 -2.100 1.904 1.00 0.00 C ATOM 0 H THR A 12 -1.534 -1.218 -0.692 1.00 0.00 H new ATOM 0 HA THR A 12 -3.124 -3.693 -1.141 1.00 0.00 H new ATOM 0 HB THR A 12 -2.820 -3.933 1.044 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.020 -4.036 -0.135 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.768 -2.528 2.830 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.335 -1.831 2.037 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.957 -1.209 1.650 1.00 0.00 H new ATOM 174 N THR A 13 -4.285 -0.573 -0.900 1.00 0.00 N ATOM 175 CA THR A 13 -5.088 0.458 -1.615 1.00 0.00 C ATOM 176 C THR A 13 -4.124 1.601 -2.060 1.00 0.00 C ATOM 177 O THR A 13 -3.474 2.239 -1.223 1.00 0.00 O ATOM 178 CB THR A 13 -6.250 0.947 -0.700 1.00 0.00 C ATOM 179 OG1 THR A 13 -7.058 -0.160 -0.304 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.197 1.961 -1.363 1.00 0.00 C ATOM 0 H THR A 13 -4.093 -0.338 0.074 1.00 0.00 H new ATOM 0 HA THR A 13 -5.559 0.052 -2.510 1.00 0.00 H new ATOM 0 HB THR A 13 -5.755 1.435 0.140 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.180 -0.765 -1.065 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.976 2.248 -0.656 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.633 2.845 -1.660 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.655 1.510 -2.243 1.00 0.00 H new ATOM 188 N ALA A 14 -4.057 1.862 -3.380 1.00 0.00 N ATOM 189 CA ALA A 14 -3.187 2.922 -3.947 1.00 0.00 C ATOM 190 C ALA A 14 -3.844 4.317 -3.812 1.00 0.00 C ATOM 191 O ALA A 14 -4.786 4.705 -4.504 1.00 0.00 O ATOM 192 CB ALA A 14 -2.869 2.590 -5.416 1.00 0.00 C ATOM 193 OXT ALA A 14 -3.271 5.066 -2.816 1.00 0.00 O ATOM 0 H ALA A 14 -4.596 1.353 -4.080 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.254 2.955 -3.384 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.230 3.367 -5.835 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.355 1.630 -5.469 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.797 2.537 -5.986 1.00 0.00 H new TER 200 ALA A 14