USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 NoAdj-H: A 11 DAB H : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 43:sc= 0.178 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 83:sc= 0.693 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.163 9.972 0.720 1.00 0.00 C HETATM 2 O ACE A 1 8.369 10.308 1.601 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.666 10.021 0.977 1.00 0.00 C HETATM 0 H1 ACE A 1 11.088 9.023 0.860 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.135 10.699 0.264 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.850 10.377 1.991 1.00 0.00 H new ATOM 7 N ILE A 2 8.793 9.524 -0.489 1.00 0.00 N ATOM 8 CA ILE A 2 7.371 9.405 -0.922 1.00 0.00 C ATOM 9 C ILE A 2 6.696 8.166 -0.242 1.00 0.00 C ATOM 10 O ILE A 2 7.076 7.019 -0.492 1.00 0.00 O ATOM 11 CB ILE A 2 7.206 9.517 -2.492 1.00 0.00 C ATOM 12 CG1 ILE A 2 8.077 8.601 -3.411 1.00 0.00 C ATOM 13 CG2 ILE A 2 7.398 10.987 -2.948 1.00 0.00 C ATOM 14 CD1 ILE A 2 7.605 7.148 -3.563 1.00 0.00 C ATOM 0 H ILE A 2 9.462 9.231 -1.202 1.00 0.00 H new ATOM 0 HA ILE A 2 6.808 10.266 -0.562 1.00 0.00 H new ATOM 0 HB ILE A 2 6.193 9.142 -2.634 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.121 9.052 -4.402 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.094 8.592 -3.020 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.282 11.050 -4.030 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.652 11.618 -2.465 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.395 11.327 -2.669 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.287 6.611 -4.222 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.591 6.666 -2.585 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.602 7.134 -3.989 1.00 0.00 H new ATOM 26 N TRP A 3 5.736 8.412 0.675 1.00 0.00 N ATOM 27 CA TRP A 3 5.006 7.344 1.410 1.00 0.00 C ATOM 28 C TRP A 3 3.484 7.639 1.294 1.00 0.00 C ATOM 29 O TRP A 3 2.926 8.446 2.046 1.00 0.00 O ATOM 30 CB TRP A 3 5.484 7.247 2.891 1.00 0.00 C ATOM 31 CG TRP A 3 6.585 6.204 3.129 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.939 6.330 2.766 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.475 4.956 3.721 1.00 0.00 C ATOM 34 NE1 TRP A 3 8.686 5.196 3.128 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.759 4.356 3.716 1.00 0.00 C ATOM 36 CE3 TRP A 3 5.367 4.275 4.292 1.00 0.00 C ATOM 37 CZ2 TRP A 3 7.949 3.077 4.288 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.581 3.017 4.854 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.850 2.426 4.851 1.00 0.00 C ATOM 0 H TRP A 3 5.442 9.355 0.930 1.00 0.00 H new ATOM 0 HA TRP A 3 5.216 6.369 0.970 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.850 8.224 3.208 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.629 7.007 3.522 1.00 0.00 H new ATOM 0 HD1 TRP A 3 8.354 7.194 2.269 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.683 5.031 2.989 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.383 4.721 4.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.924 2.613 4.289 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.752 2.488 5.300 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.981 1.449 5.292 1.00 0.00 H new ATOM 50 N GLY A 4 2.834 6.967 0.335 1.00 0.00 N ATOM 51 CA GLY A 4 1.381 7.115 0.094 1.00 0.00 C ATOM 52 C GLY A 4 0.855 5.898 -0.679 1.00 0.00 C ATOM 53 O GLY A 4 0.772 5.940 -1.910 1.00 0.00 O ATOM 0 H GLY A 4 3.291 6.308 -0.295 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.854 7.210 1.043 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.188 8.027 -0.471 1.00 0.00 H new ATOM 57 N ASP A 5 0.512 4.819 0.051 1.00 0.00 N ATOM 58 CA ASP A 5 0.008 3.555 -0.554 1.00 0.00 C ATOM 59 C ASP A 5 -1.134 2.994 0.339 1.00 0.00 C ATOM 60 O ASP A 5 -0.910 2.633 1.501 1.00 0.00 O ATOM 61 CB ASP A 5 1.152 2.510 -0.701 1.00 0.00 C ATOM 62 CG ASP A 5 2.232 2.845 -1.748 1.00 0.00 C ATOM 63 OD1 ASP A 5 1.972 2.701 -2.946 1.00 0.00 O ATOM 0 H ASP A 5 0.573 4.791 1.069 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.374 3.762 -1.554 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.636 2.390 0.268 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.709 1.548 -0.958 1.00 0.00 H new ATOM 68 N SER A 6 -2.355 2.904 -0.224 1.00 0.00 N ATOM 69 CA SER A 6 -3.556 2.390 0.479 1.00 0.00 C ATOM 70 C SER A 6 -3.675 0.839 0.353 1.00 0.00 C ATOM 71 O SER A 6 -4.408 0.303 -0.485 1.00 0.00 O ATOM 72 CB SER A 6 -4.807 3.163 -0.006 1.00 0.00 C ATOM 73 OG SER A 6 -5.045 3.003 -1.403 1.00 0.00 O ATOM 0 H SER A 6 -2.541 3.187 -1.186 1.00 0.00 H new ATOM 0 HA SER A 6 -3.464 2.573 1.550 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.680 2.819 0.549 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.684 4.223 0.219 1.00 0.00 H new ATOM 0 HG SER A 6 -4.913 2.064 -1.652 1.00 0.00 H new ATOM 79 N GLY A 7 -2.927 0.139 1.217 1.00 0.00 N ATOM 80 CA GLY A 7 -2.884 -1.341 1.249 1.00 0.00 C ATOM 81 C GLY A 7 -1.465 -1.792 1.625 1.00 0.00 C ATOM 82 O GLY A 7 -1.171 -1.991 2.807 1.00 0.00 O ATOM 0 H GLY A 7 -2.331 0.579 1.918 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.604 -1.723 1.972 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.163 -1.747 0.277 1.00 0.00 H new ATOM 86 N LYS A 8 -0.589 -1.938 0.611 1.00 0.00 N ATOM 87 CA LYS A 8 0.825 -2.336 0.805 1.00 0.00 C ATOM 88 C LYS A 8 1.658 -1.049 1.089 1.00 0.00 C ATOM 89 O LYS A 8 2.123 -0.378 0.163 1.00 0.00 O ATOM 90 CB LYS A 8 1.279 -3.150 -0.441 1.00 0.00 C ATOM 91 CG LYS A 8 2.724 -3.708 -0.428 1.00 0.00 C ATOM 92 CD LYS A 8 3.110 -4.653 0.732 1.00 0.00 C ATOM 93 CE LYS A 8 2.341 -5.990 0.754 1.00 0.00 C ATOM 94 NZ LYS A 8 2.807 -6.851 1.861 1.00 0.00 N ATOM 0 H LYS A 8 -0.839 -1.784 -0.366 1.00 0.00 H new ATOM 0 HA LYS A 8 0.972 -2.990 1.664 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.593 -3.988 -0.566 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.169 -2.514 -1.319 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.888 -4.240 -1.365 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.412 -2.862 -0.417 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.178 -4.864 0.671 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.940 -4.136 1.676 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.274 -5.798 0.863 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.477 -6.507 -0.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.274 -7.744 1.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.821 -7.051 1.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.655 -6.364 2.767 1.00 0.00 H new ATOM 108 N LEU A 9 1.837 -0.726 2.384 1.00 0.00 N ATOM 109 CA LEU A 9 2.569 0.481 2.843 1.00 0.00 C ATOM 110 C LEU A 9 4.114 0.297 2.893 1.00 0.00 C ATOM 111 O LEU A 9 4.715 0.053 3.942 1.00 0.00 O ATOM 112 CB LEU A 9 1.918 1.081 4.128 1.00 0.00 C ATOM 113 CG LEU A 9 1.962 0.326 5.492 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.560 1.280 6.634 1.00 0.00 C ATOM 115 CD2 LEU A 9 1.068 -0.931 5.548 1.00 0.00 C ATOM 0 H LEU A 9 1.477 -1.296 3.150 1.00 0.00 H new ATOM 0 HA LEU A 9 2.454 1.248 2.077 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.378 2.056 4.290 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.867 1.258 3.898 1.00 0.00 H new ATOM 0 HG LEU A 9 2.991 -0.016 5.607 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.593 0.745 7.583 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.253 2.121 6.667 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.549 1.649 6.461 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.156 -1.397 6.529 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.030 -0.647 5.373 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.385 -1.638 4.781 1.00 0.00 H new ATOM 127 N ILE A 10 4.734 0.412 1.708 1.00 0.00 N ATOM 128 CA ILE A 10 6.209 0.312 1.518 1.00 0.00 C ATOM 129 C ILE A 10 6.580 0.945 0.135 1.00 0.00 C ATOM 130 O ILE A 10 7.007 0.245 -0.788 1.00 0.00 O ATOM 131 CB ILE A 10 6.823 -1.109 1.833 1.00 0.00 C ATOM 132 CG1 ILE A 10 8.377 -1.161 1.827 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.272 -2.275 0.975 1.00 0.00 C ATOM 134 CD1 ILE A 10 9.063 -0.187 2.796 1.00 0.00 C ATOM 0 H ILE A 10 4.228 0.579 0.838 1.00 0.00 H new ATOM 0 HA ILE A 10 6.711 0.902 2.285 1.00 0.00 H new ATOM 0 HB ILE A 10 6.479 -1.262 2.856 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.692 -2.175 2.071 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.729 -0.952 0.817 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.758 -3.205 1.270 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.196 -2.363 1.128 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.473 -2.079 -0.078 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.145 -0.298 2.719 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.784 0.836 2.542 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.748 -0.406 3.816 1.00 0.00 H new HETATM 146 N DAB A 11 6.423 2.282 -0.002 1.00 0.00 N HETATM 147 CA DAB A 11 6.760 3.010 -1.266 1.00 0.00 C HETATM 148 C DAB A 11 8.269 3.418 -1.379 1.00 0.00 C HETATM 149 O DAB A 11 8.805 3.315 -2.485 1.00 0.00 O HETATM 150 CB DAB A 11 5.787 4.191 -1.569 1.00 0.00 C HETATM 151 CG DAB A 11 4.439 3.824 -2.231 1.00 0.00 C HETATM 152 ND DAB A 11 3.413 3.307 -1.301 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.043 4.708 -2.732 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.621 3.075 -3.002 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.624 3.217 -0.307 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.577 4.708 -0.633 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.303 4.900 -2.217 1.00 0.00 H new HETATM 0 HA DAB A 11 6.603 2.280 -2.060 1.00 0.00 H new ATOM 160 N THR A 12 8.946 3.893 -0.305 1.00 0.00 N ATOM 161 CA THR A 12 10.384 4.261 -0.338 1.00 0.00 C ATOM 162 C THR A 12 11.087 3.351 0.713 1.00 0.00 C ATOM 163 O THR A 12 11.063 3.634 1.916 1.00 0.00 O ATOM 164 CB THR A 12 10.616 5.786 -0.117 1.00 0.00 C ATOM 165 OG1 THR A 12 9.890 6.539 -1.082 1.00 0.00 O ATOM 166 CG2 THR A 12 12.089 6.215 -0.243 1.00 0.00 C ATOM 0 H THR A 12 8.512 4.032 0.607 1.00 0.00 H new ATOM 0 HA THR A 12 10.817 4.089 -1.323 1.00 0.00 H new ATOM 0 HB THR A 12 10.280 5.979 0.902 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.961 6.639 -0.787 1.00 0.00 H new ATOM 0 HG21 THR A 12 12.171 7.289 -0.076 1.00 0.00 H new ATOM 0 HG22 THR A 12 12.687 5.686 0.499 1.00 0.00 H new ATOM 0 HG23 THR A 12 12.454 5.974 -1.241 1.00 0.00 H new ATOM 174 N THR A 13 11.715 2.255 0.243 1.00 0.00 N ATOM 175 CA THR A 13 12.427 1.287 1.122 1.00 0.00 C ATOM 176 C THR A 13 13.886 1.760 1.411 1.00 0.00 C ATOM 177 O THR A 13 14.687 1.946 0.489 1.00 0.00 O ATOM 178 CB THR A 13 12.316 -0.159 0.548 1.00 0.00 C ATOM 179 OG1 THR A 13 12.830 -1.084 1.499 1.00 0.00 O ATOM 180 CG2 THR A 13 12.999 -0.448 -0.804 1.00 0.00 C ATOM 0 H THR A 13 11.747 2.011 -0.747 1.00 0.00 H new ATOM 0 HA THR A 13 11.941 1.254 2.097 1.00 0.00 H new ATOM 0 HB THR A 13 11.249 -0.268 0.353 1.00 0.00 H new ATOM 0 HG1 THR A 13 12.760 -1.994 1.141 1.00 0.00 H new ATOM 0 HG21 THR A 13 12.839 -1.491 -1.077 1.00 0.00 H new ATOM 0 HG22 THR A 13 12.573 0.198 -1.572 1.00 0.00 H new ATOM 0 HG23 THR A 13 14.069 -0.255 -0.720 1.00 0.00 H new ATOM 188 N ALA A 14 14.213 1.947 2.704 1.00 0.00 N ATOM 189 CA ALA A 14 15.557 2.396 3.144 1.00 0.00 C ATOM 190 C ALA A 14 16.508 1.204 3.395 1.00 0.00 C ATOM 191 O ALA A 14 17.541 1.024 2.752 1.00 0.00 O ATOM 192 CB ALA A 14 15.401 3.294 4.386 1.00 0.00 C ATOM 193 OXT ALA A 14 16.081 0.371 4.401 1.00 0.00 O ATOM 0 H ALA A 14 13.560 1.793 3.473 1.00 0.00 H new ATOM 0 HA ALA A 14 16.021 2.978 2.348 1.00 0.00 H new ATOM 0 HB1 ALA A 14 16.383 3.630 4.718 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.788 4.159 4.135 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.921 2.729 5.185 1.00 0.00 H new TER 200 ALA A 14