USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 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 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 DAB HD1 : A 11 DAB ND : A 5 GLU CD :(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 45:sc= 0.133 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.363 13.854 0.792 1.00 0.00 C HETATM 2 O ACE A 1 2.028 13.740 1.973 1.00 0.00 O HETATM 3 CH3 ACE A 1 3.820 14.100 0.418 1.00 0.00 C HETATM 0 H1 ACE A 1 4.176 13.287 -0.215 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.903 15.043 -0.122 1.00 0.00 H new HETATM 0 H3 ACE A 1 4.425 14.147 1.323 1.00 0.00 H new ATOM 7 N ILE A 2 1.510 13.787 -0.240 1.00 0.00 N ATOM 8 CA ILE A 2 0.048 13.548 -0.075 1.00 0.00 C ATOM 9 C ILE A 2 -0.434 12.714 -1.307 1.00 0.00 C ATOM 10 O ILE A 2 -0.621 13.261 -2.399 1.00 0.00 O ATOM 11 CB ILE A 2 -0.734 14.886 0.237 1.00 0.00 C ATOM 12 CG1 ILE A 2 -2.101 14.646 0.941 1.00 0.00 C ATOM 13 CG2 ILE A 2 -0.926 15.870 -0.946 1.00 0.00 C ATOM 14 CD1 ILE A 2 -1.979 14.296 2.433 1.00 0.00 C ATOM 0 H ILE A 2 1.800 13.895 -1.212 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.176 12.951 0.809 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.048 15.381 0.924 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.715 15.541 0.837 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.625 13.839 0.430 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.476 16.747 -0.604 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.049 16.178 -1.325 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.486 15.378 -1.741 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.973 14.143 2.853 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.393 13.384 2.546 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.484 15.112 2.959 1.00 0.00 H new ATOM 26 N TRP A 3 -0.593 11.380 -1.150 1.00 0.00 N ATOM 27 CA TRP A 3 -1.043 10.489 -2.254 1.00 0.00 C ATOM 28 C TRP A 3 -1.702 9.225 -1.631 1.00 0.00 C ATOM 29 O TRP A 3 -1.011 8.372 -1.061 1.00 0.00 O ATOM 30 CB TRP A 3 0.151 10.133 -3.184 1.00 0.00 C ATOM 31 CG TRP A 3 -0.219 9.495 -4.525 1.00 0.00 C ATOM 32 CD1 TRP A 3 -0.166 8.121 -4.834 1.00 0.00 C ATOM 33 CD2 TRP A 3 -0.570 10.127 -5.704 1.00 0.00 C ATOM 34 NE1 TRP A 3 -0.464 7.876 -6.186 1.00 0.00 N ATOM 35 CE2 TRP A 3 -0.712 9.135 -6.708 1.00 0.00 C ATOM 36 CE3 TRP A 3 -0.727 11.501 -6.025 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -1.006 9.510 -8.040 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.022 11.846 -7.345 1.00 0.00 C ATOM 39 CH2 TRP A 3 -1.160 10.866 -8.336 1.00 0.00 C ATOM 0 H TRP A 3 -0.417 10.893 -0.271 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.782 10.995 -2.876 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.719 11.043 -3.380 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.814 9.452 -2.649 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.075 7.349 -4.118 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.491 6.979 -6.670 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.621 12.262 -5.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.109 8.762 -8.813 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.146 12.886 -7.607 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.390 11.165 -9.348 1.00 0.00 H new ATOM 50 N GLY A 4 -3.037 9.111 -1.752 1.00 0.00 N ATOM 51 CA GLY A 4 -3.792 7.946 -1.215 1.00 0.00 C ATOM 52 C GLY A 4 -3.996 6.861 -2.288 1.00 0.00 C ATOM 53 O GLY A 4 -4.979 6.906 -3.034 1.00 0.00 O ATOM 0 H GLY A 4 -3.622 9.807 -2.215 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.255 7.523 -0.366 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.761 8.279 -0.844 1.00 0.00 H new ATOM 57 N GLU A 5 -3.061 5.896 -2.351 1.00 0.00 N ATOM 58 CA GLU A 5 -3.099 4.786 -3.341 1.00 0.00 C ATOM 59 C GLU A 5 -2.486 3.529 -2.656 1.00 0.00 C ATOM 60 O GLU A 5 -1.286 3.506 -2.364 1.00 0.00 O ATOM 61 CB GLU A 5 -2.336 5.246 -4.620 1.00 0.00 C ATOM 62 CG GLU A 5 -2.521 4.425 -5.919 1.00 0.00 C ATOM 63 CD GLU A 5 -1.819 3.059 -5.994 1.00 0.00 C ATOM 64 OE1 GLU A 5 -2.491 2.025 -5.984 1.00 0.00 O ATOM 0 H GLU A 5 -2.258 5.857 -1.723 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.109 4.526 -3.658 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.631 6.274 -4.831 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.272 5.261 -4.385 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.589 4.264 -6.068 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.170 5.031 -6.754 1.00 0.00 H new ATOM 71 N SER A 6 -3.310 2.497 -2.385 1.00 0.00 N ATOM 72 CA SER A 6 -2.835 1.235 -1.730 1.00 0.00 C ATOM 73 C SER A 6 -3.002 0.030 -2.716 1.00 0.00 C ATOM 74 O SER A 6 -3.991 -0.706 -2.616 1.00 0.00 O ATOM 75 CB SER A 6 -3.511 1.012 -0.346 1.00 0.00 C ATOM 76 OG SER A 6 -4.934 0.998 -0.430 1.00 0.00 O ATOM 0 H SER A 6 -4.306 2.500 -2.604 1.00 0.00 H new ATOM 0 HA SER A 6 -1.771 1.323 -1.510 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.166 0.068 0.076 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.198 1.800 0.339 1.00 0.00 H new ATOM 0 HG SER A 6 -5.211 0.448 -1.192 1.00 0.00 H new ATOM 82 N GLY A 7 -2.057 -0.198 -3.666 1.00 0.00 N ATOM 83 CA GLY A 7 -2.158 -1.323 -4.629 1.00 0.00 C ATOM 84 C GLY A 7 -1.570 -2.642 -4.089 1.00 0.00 C ATOM 85 O GLY A 7 -2.283 -3.402 -3.429 1.00 0.00 O ATOM 0 H GLY A 7 -1.224 0.378 -3.784 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.206 -1.479 -4.887 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.640 -1.052 -5.549 1.00 0.00 H new ATOM 89 N LYS A 8 -0.282 -2.901 -4.378 1.00 0.00 N ATOM 90 CA LYS A 8 0.418 -4.139 -3.929 1.00 0.00 C ATOM 91 C LYS A 8 1.251 -3.875 -2.637 1.00 0.00 C ATOM 92 O LYS A 8 0.874 -4.369 -1.570 1.00 0.00 O ATOM 93 CB LYS A 8 1.245 -4.763 -5.091 1.00 0.00 C ATOM 94 CG LYS A 8 0.408 -5.364 -6.247 1.00 0.00 C ATOM 95 CD LYS A 8 1.235 -5.951 -7.410 1.00 0.00 C ATOM 96 CE LYS A 8 1.978 -7.258 -7.071 1.00 0.00 C ATOM 97 NZ LYS A 8 2.694 -7.783 -8.248 1.00 0.00 N ATOM 0 H LYS A 8 0.306 -2.271 -4.923 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.326 -4.887 -3.655 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.902 -3.996 -5.500 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.884 -5.545 -4.682 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.232 -6.148 -5.843 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.249 -4.589 -6.642 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.571 -6.134 -8.255 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.963 -5.207 -7.733 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.686 -7.078 -6.262 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.266 -8.002 -6.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.185 -8.663 -7.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.014 -7.976 -9.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.389 -7.081 -8.573 1.00 0.00 H new ATOM 110 N LEU A 9 2.367 -3.121 -2.724 1.00 0.00 N ATOM 111 CA LEU A 9 3.241 -2.804 -1.558 1.00 0.00 C ATOM 112 C LEU A 9 3.748 -1.336 -1.673 1.00 0.00 C ATOM 113 O LEU A 9 3.345 -0.500 -0.859 1.00 0.00 O ATOM 114 CB LEU A 9 4.354 -3.886 -1.401 1.00 0.00 C ATOM 115 CG LEU A 9 5.285 -3.765 -0.162 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.546 -3.983 1.174 1.00 0.00 C ATOM 117 CD2 LEU A 9 6.462 -4.753 -0.273 1.00 0.00 C ATOM 0 H LEU A 9 2.693 -2.712 -3.600 1.00 0.00 H new ATOM 0 HA LEU A 9 2.681 -2.849 -0.624 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.874 -4.864 -1.370 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.976 -3.865 -2.296 1.00 0.00 H new ATOM 0 HG LEU A 9 5.659 -2.741 -0.159 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.251 -3.886 2.000 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.758 -3.238 1.280 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.106 -4.980 1.188 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.103 -4.655 0.603 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.078 -5.772 -0.329 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.038 -4.533 -1.172 1.00 0.00 H new ATOM 129 N ILE A 10 4.622 -1.024 -2.657 1.00 0.00 N ATOM 130 CA ILE A 10 5.159 0.355 -2.867 1.00 0.00 C ATOM 131 C ILE A 10 4.378 0.978 -4.061 1.00 0.00 C ATOM 132 O ILE A 10 4.760 0.825 -5.224 1.00 0.00 O ATOM 133 CB ILE A 10 6.737 0.386 -2.949 1.00 0.00 C ATOM 134 CG1 ILE A 10 7.407 0.134 -1.563 1.00 0.00 C ATOM 135 CG2 ILE A 10 7.372 1.648 -3.599 1.00 0.00 C ATOM 136 CD1 ILE A 10 7.175 1.211 -0.481 1.00 0.00 C ATOM 0 H ILE A 10 4.977 -1.708 -3.326 1.00 0.00 H new ATOM 0 HA ILE A 10 4.984 0.996 -2.003 1.00 0.00 H new ATOM 0 HB ILE A 10 6.947 -0.438 -3.632 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.047 -0.820 -1.178 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.481 0.030 -1.717 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.458 1.551 -3.597 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.018 1.746 -4.625 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.086 2.533 -3.031 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.690 0.923 0.435 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.564 2.167 -0.830 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.107 1.304 -0.283 1.00 0.00 H new HETATM 148 N DAB A 11 3.262 1.663 -3.736 1.00 0.00 N HETATM 149 CA DAB A 11 2.418 2.362 -4.738 1.00 0.00 C HETATM 150 C DAB A 11 2.156 3.800 -4.194 1.00 0.00 C HETATM 151 O DAB A 11 1.024 4.145 -3.847 1.00 0.00 O HETATM 152 CB DAB A 11 1.152 1.493 -5.018 1.00 0.00 C HETATM 153 CG DAB A 11 0.331 1.850 -6.279 1.00 0.00 C HETATM 154 ND DAB A 11 -0.483 3.079 -6.135 1.00 0.00 N HETATM 0 HG3 DAB A 11 1.012 1.973 -7.121 1.00 0.00 H new HETATM 0 HG2 DAB A 11 -0.327 1.016 -6.521 1.00 0.00 H new HETATM 0 HB3 DAB A 11 1.465 0.452 -5.099 1.00 0.00 H new HETATM 0 HB2 DAB A 11 0.493 1.562 -4.152 1.00 0.00 H new HETATM 0 HA DAB A 11 2.892 2.484 -5.712 1.00 0.00 H new HETATM 0 H DAB A 11 3.551 2.147 -2.886 1.00 0.00 H new ATOM 162 N THR A 12 3.207 4.649 -4.110 1.00 0.00 N ATOM 163 CA THR A 12 3.060 6.043 -3.605 1.00 0.00 C ATOM 164 C THR A 12 3.974 6.965 -4.463 1.00 0.00 C ATOM 165 O THR A 12 5.204 6.889 -4.376 1.00 0.00 O ATOM 166 CB THR A 12 3.362 6.139 -2.075 1.00 0.00 C ATOM 167 OG1 THR A 12 2.560 5.216 -1.346 1.00 0.00 O ATOM 168 CG2 THR A 12 3.084 7.523 -1.463 1.00 0.00 C ATOM 0 H THR A 12 4.158 4.401 -4.381 1.00 0.00 H new ATOM 0 HA THR A 12 2.027 6.374 -3.709 1.00 0.00 H new ATOM 0 HB THR A 12 4.428 5.923 -1.996 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.764 5.289 -0.390 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.319 7.504 -0.399 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.703 8.271 -1.958 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.032 7.776 -1.598 1.00 0.00 H new ATOM 176 N THR A 13 3.356 7.830 -5.289 1.00 0.00 N ATOM 177 CA THR A 13 4.087 8.790 -6.165 1.00 0.00 C ATOM 178 C THR A 13 3.309 10.137 -6.092 1.00 0.00 C ATOM 179 O THR A 13 2.388 10.377 -6.879 1.00 0.00 O ATOM 180 CB THR A 13 4.247 8.216 -7.609 1.00 0.00 C ATOM 181 OG1 THR A 13 4.945 6.974 -7.568 1.00 0.00 O ATOM 182 CG2 THR A 13 5.030 9.127 -8.570 1.00 0.00 C ATOM 0 H THR A 13 2.341 7.890 -5.374 1.00 0.00 H new ATOM 0 HA THR A 13 5.111 8.959 -5.830 1.00 0.00 H new ATOM 0 HB THR A 13 3.228 8.116 -7.982 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.039 6.621 -8.478 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.094 8.653 -9.549 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.517 10.084 -8.663 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.034 9.290 -8.179 1.00 0.00 H new ATOM 190 N ALA A 14 3.699 11.018 -5.148 1.00 0.00 N ATOM 191 CA ALA A 14 3.044 12.338 -4.955 1.00 0.00 C ATOM 192 C ALA A 14 3.512 13.405 -5.973 1.00 0.00 C ATOM 193 O ALA A 14 2.736 13.993 -6.725 1.00 0.00 O ATOM 194 CB ALA A 14 3.258 12.796 -3.500 1.00 0.00 C ATOM 195 OXT ALA A 14 4.869 13.621 -5.944 1.00 0.00 O ATOM 0 H ALA A 14 4.468 10.842 -4.502 1.00 0.00 H new ATOM 0 HA ALA A 14 1.977 12.219 -5.145 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.780 13.764 -3.349 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.819 12.065 -2.820 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.326 12.883 -3.299 1.00 0.00 H new TER 202 ALA A 14