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 38:sc= 0.303 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 88:sc= 0.0786 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.030 10.053 0.447 1.00 0.00 C HETATM 2 O ACE A 1 8.284 10.452 1.346 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.540 10.030 0.651 1.00 0.00 C HETATM 0 H1 ACE A 1 10.906 9.009 0.547 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.018 10.665 -0.095 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.778 10.400 1.648 1.00 0.00 H new ATOM 7 N ILE A 2 8.596 9.595 -0.736 1.00 0.00 N ATOM 8 CA ILE A 2 7.155 9.542 -1.118 1.00 0.00 C ATOM 9 C ILE A 2 6.476 8.317 -0.416 1.00 0.00 C ATOM 10 O ILE A 2 6.793 7.167 -0.733 1.00 0.00 O ATOM 11 CB ILE A 2 6.943 9.614 -2.680 1.00 0.00 C ATOM 12 CG1 ILE A 2 7.517 8.425 -3.519 1.00 0.00 C ATOM 13 CG2 ILE A 2 7.421 10.968 -3.266 1.00 0.00 C ATOM 14 CD1 ILE A 2 6.453 7.413 -3.977 1.00 0.00 C ATOM 0 H ILE A 2 9.223 9.249 -1.462 1.00 0.00 H new ATOM 0 HA ILE A 2 6.647 10.435 -0.754 1.00 0.00 H new ATOM 0 HB ILE A 2 5.861 9.524 -2.781 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.025 8.825 -4.396 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.268 7.904 -2.925 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.257 10.976 -4.344 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.859 11.782 -2.807 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.483 11.099 -3.059 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.930 6.619 -4.552 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.960 6.983 -3.105 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.714 7.918 -4.599 1.00 0.00 H new ATOM 26 N TRP A 3 5.586 8.568 0.567 1.00 0.00 N ATOM 27 CA TRP A 3 4.873 7.497 1.316 1.00 0.00 C ATOM 28 C TRP A 3 3.345 7.753 1.208 1.00 0.00 C ATOM 29 O TRP A 3 2.763 8.529 1.973 1.00 0.00 O ATOM 30 CB TRP A 3 5.369 7.419 2.792 1.00 0.00 C ATOM 31 CG TRP A 3 6.509 6.415 3.014 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.856 6.594 2.642 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.446 5.153 3.580 1.00 0.00 C ATOM 34 NE1 TRP A 3 8.643 5.479 2.975 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.749 4.595 3.551 1.00 0.00 C ATOM 36 CE3 TRP A 3 5.364 4.420 4.136 1.00 0.00 C ATOM 37 CZ2 TRP A 3 7.983 3.306 4.082 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.621 3.155 4.663 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.909 2.605 4.636 1.00 0.00 C ATOM 0 H TRP A 3 5.338 9.511 0.867 1.00 0.00 H new ATOM 0 HA TRP A 3 5.091 6.523 0.879 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.703 8.408 3.105 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.530 7.148 3.433 1.00 0.00 H new ATOM 0 HD1 TRP A 3 8.238 7.481 2.159 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.644 5.351 2.826 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.366 4.833 4.150 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.972 2.872 4.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.812 2.589 5.100 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.075 1.622 5.051 1.00 0.00 H new ATOM 50 N GLY A 4 2.716 7.080 0.234 1.00 0.00 N ATOM 51 CA GLY A 4 1.260 7.185 -0.008 1.00 0.00 C ATOM 52 C GLY A 4 0.768 5.932 -0.749 1.00 0.00 C ATOM 53 O GLY A 4 0.681 5.941 -1.979 1.00 0.00 O ATOM 0 H GLY A 4 3.195 6.449 -0.409 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.731 7.291 0.939 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.042 8.076 -0.596 1.00 0.00 H new ATOM 57 N ASP A 5 0.455 4.864 0.010 1.00 0.00 N ATOM 58 CA ASP A 5 -0.014 3.572 -0.561 1.00 0.00 C ATOM 59 C ASP A 5 -1.153 3.011 0.336 1.00 0.00 C ATOM 60 O ASP A 5 -0.927 2.665 1.501 1.00 0.00 O ATOM 61 CB ASP A 5 1.153 2.547 -0.669 1.00 0.00 C ATOM 62 CG ASP A 5 2.238 2.877 -1.714 1.00 0.00 C ATOM 63 OD1 ASP A 5 1.982 2.719 -2.911 1.00 0.00 O ATOM 0 H ASP A 5 0.517 4.865 1.028 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.390 3.743 -1.570 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.629 2.462 0.308 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.733 1.569 -0.905 1.00 0.00 H new ATOM 68 N SER A 6 -2.372 2.904 -0.229 1.00 0.00 N ATOM 69 CA SER A 6 -3.569 2.389 0.480 1.00 0.00 C ATOM 70 C SER A 6 -3.678 0.838 0.358 1.00 0.00 C ATOM 71 O SER A 6 -4.406 0.300 -0.484 1.00 0.00 O ATOM 72 CB SER A 6 -4.825 3.147 -0.014 1.00 0.00 C ATOM 73 OG SER A 6 -5.086 2.925 -1.399 1.00 0.00 O ATOM 0 H SER A 6 -2.559 3.173 -1.195 1.00 0.00 H new ATOM 0 HA SER A 6 -3.478 2.582 1.549 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.689 2.832 0.571 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.694 4.215 0.161 1.00 0.00 H new ATOM 0 HG SER A 6 -4.879 1.994 -1.626 1.00 0.00 H new ATOM 79 N GLY A 7 -2.929 0.143 1.225 1.00 0.00 N ATOM 80 CA GLY A 7 -2.880 -1.339 1.257 1.00 0.00 C ATOM 81 C GLY A 7 -1.459 -1.785 1.631 1.00 0.00 C ATOM 82 O GLY A 7 -1.163 -1.979 2.813 1.00 0.00 O ATOM 0 H GLY A 7 -2.337 0.586 1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.598 -1.724 1.981 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.159 -1.746 0.285 1.00 0.00 H new ATOM 86 N LYS A 8 -0.585 -1.935 0.616 1.00 0.00 N ATOM 87 CA LYS A 8 0.829 -2.332 0.809 1.00 0.00 C ATOM 88 C LYS A 8 1.661 -1.045 1.094 1.00 0.00 C ATOM 89 O LYS A 8 2.116 -0.365 0.168 1.00 0.00 O ATOM 90 CB LYS A 8 1.284 -3.142 -0.438 1.00 0.00 C ATOM 91 CG LYS A 8 2.730 -3.698 -0.426 1.00 0.00 C ATOM 92 CD LYS A 8 3.115 -4.648 0.730 1.00 0.00 C ATOM 93 CE LYS A 8 2.351 -5.985 0.745 1.00 0.00 C ATOM 94 NZ LYS A 8 2.816 -6.850 1.848 1.00 0.00 N ATOM 0 H LYS A 8 -0.837 -1.785 -0.361 1.00 0.00 H new ATOM 0 HA LYS A 8 0.976 -2.988 1.667 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.600 -3.981 -0.565 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.173 -2.504 -1.315 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.896 -4.225 -1.365 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.417 -2.852 -0.410 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.183 -4.856 0.671 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.942 -4.136 1.676 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.283 -5.796 0.852 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.490 -6.498 -0.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.285 -7.744 1.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.830 -7.048 1.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.661 -6.368 2.756 1.00 0.00 H new ATOM 108 N LEU A 9 1.851 -0.731 2.390 1.00 0.00 N ATOM 109 CA LEU A 9 2.584 0.477 2.849 1.00 0.00 C ATOM 110 C LEU A 9 4.130 0.305 2.893 1.00 0.00 C ATOM 111 O LEU A 9 4.741 0.102 3.945 1.00 0.00 O ATOM 112 CB LEU A 9 1.934 1.070 4.138 1.00 0.00 C ATOM 113 CG LEU A 9 1.977 0.301 5.496 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.607 1.253 6.652 1.00 0.00 C ATOM 115 CD2 LEU A 9 1.055 -0.936 5.549 1.00 0.00 C ATOM 0 H LEU A 9 1.501 -1.307 3.156 1.00 0.00 H new ATOM 0 HA LEU A 9 2.466 1.242 2.082 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.397 2.042 4.309 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.884 1.252 3.909 1.00 0.00 H new ATOM 0 HG LEU A 9 2.999 -0.064 5.598 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.639 0.709 7.596 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.318 2.079 6.685 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.602 1.645 6.493 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.143 -1.414 6.525 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.022 -0.627 5.388 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.348 -1.642 4.772 1.00 0.00 H new ATOM 127 N ILE A 10 4.745 0.387 1.702 1.00 0.00 N ATOM 128 CA ILE A 10 6.220 0.294 1.512 1.00 0.00 C ATOM 129 C ILE A 10 6.592 0.926 0.129 1.00 0.00 C ATOM 130 O ILE A 10 7.028 0.228 -0.792 1.00 0.00 O ATOM 131 CB ILE A 10 6.840 -1.122 1.838 1.00 0.00 C ATOM 132 CG1 ILE A 10 8.395 -1.157 1.863 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.316 -2.291 0.968 1.00 0.00 C ATOM 134 CD1 ILE A 10 9.048 -0.187 2.859 1.00 0.00 C ATOM 0 H ILE A 10 4.236 0.521 0.829 1.00 0.00 H new ATOM 0 HA ILE A 10 6.719 0.891 2.275 1.00 0.00 H new ATOM 0 HB ILE A 10 6.477 -1.283 2.853 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.717 -2.171 2.101 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.765 -0.931 0.863 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.804 -3.217 1.271 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.238 -2.388 1.100 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.537 -2.091 -0.081 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.132 -0.284 2.804 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.762 0.835 2.612 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.714 -0.423 3.869 1.00 0.00 H new HETATM 146 N DAB A 11 6.426 2.260 -0.007 1.00 0.00 N HETATM 147 CA DAB A 11 6.760 2.994 -1.269 1.00 0.00 C HETATM 148 C DAB A 11 8.263 3.412 -1.397 1.00 0.00 C HETATM 149 O DAB A 11 8.773 3.376 -2.521 1.00 0.00 O HETATM 150 CB DAB A 11 5.800 4.192 -1.543 1.00 0.00 C HETATM 151 CG DAB A 11 4.442 3.859 -2.200 1.00 0.00 C HETATM 152 ND DAB A 11 3.415 3.349 -1.268 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.059 4.756 -2.686 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.604 3.117 -2.982 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.633 3.243 -0.277 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.605 4.695 -0.596 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.321 4.906 -2.182 1.00 0.00 H new HETATM 0 HA DAB A 11 6.596 2.259 -2.057 1.00 0.00 H new ATOM 160 N THR A 12 8.963 3.829 -0.316 1.00 0.00 N ATOM 161 CA THR A 12 10.393 4.220 -0.367 1.00 0.00 C ATOM 162 C THR A 12 11.098 3.465 0.798 1.00 0.00 C ATOM 163 O THR A 12 11.028 3.882 1.959 1.00 0.00 O ATOM 164 CB THR A 12 10.575 5.770 -0.336 1.00 0.00 C ATOM 165 OG1 THR A 12 9.841 6.376 -1.395 1.00 0.00 O ATOM 166 CG2 THR A 12 12.037 6.225 -0.491 1.00 0.00 C ATOM 0 H THR A 12 8.554 3.904 0.615 1.00 0.00 H new ATOM 0 HA THR A 12 10.857 3.933 -1.310 1.00 0.00 H new ATOM 0 HB THR A 12 10.214 6.078 0.645 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.926 6.560 -1.096 1.00 0.00 H new ATOM 0 HG21 THR A 12 12.085 7.314 -0.460 1.00 0.00 H new ATOM 0 HG22 THR A 12 12.635 5.812 0.322 1.00 0.00 H new ATOM 0 HG23 THR A 12 12.429 5.872 -1.445 1.00 0.00 H new ATOM 174 N THR A 13 11.783 2.351 0.473 1.00 0.00 N ATOM 175 CA THR A 13 12.504 1.519 1.476 1.00 0.00 C ATOM 176 C THR A 13 13.894 2.140 1.826 1.00 0.00 C ATOM 177 O THR A 13 14.758 2.289 0.956 1.00 0.00 O ATOM 178 CB THR A 13 12.553 0.027 1.022 1.00 0.00 C ATOM 179 OG1 THR A 13 13.070 -0.771 2.081 1.00 0.00 O ATOM 180 CG2 THR A 13 13.355 -0.307 -0.251 1.00 0.00 C ATOM 0 H THR A 13 11.856 1.999 -0.481 1.00 0.00 H new ATOM 0 HA THR A 13 11.950 1.519 2.415 1.00 0.00 H new ATOM 0 HB THR A 13 11.516 -0.191 0.768 1.00 0.00 H new ATOM 0 HG1 THR A 13 13.100 -1.709 1.799 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.301 -1.378 -0.445 1.00 0.00 H new ATOM 0 HG22 THR A 13 12.936 0.236 -1.098 1.00 0.00 H new ATOM 0 HG23 THR A 13 14.396 -0.016 -0.112 1.00 0.00 H new ATOM 188 N ALA A 14 14.082 2.506 3.107 1.00 0.00 N ATOM 189 CA ALA A 14 15.342 3.115 3.602 1.00 0.00 C ATOM 190 C ALA A 14 15.670 2.578 5.011 1.00 0.00 C ATOM 191 O ALA A 14 16.657 1.886 5.252 1.00 0.00 O ATOM 192 CB ALA A 14 15.247 4.654 3.560 1.00 0.00 C ATOM 193 OXT ALA A 14 14.749 2.950 5.962 1.00 0.00 O ATOM 0 H ALA A 14 13.371 2.391 3.830 1.00 0.00 H new ATOM 0 HA ALA A 14 16.167 2.832 2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 14 16.178 5.086 3.926 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.074 4.980 2.534 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.421 4.985 4.190 1.00 0.00 H new TER 200 ALA A 14