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 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 44:sc= 0.152 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 8.415 6.860 3.873 1.00 0.00 C HETATM 2 O ACE A 1 8.741 7.082 2.705 1.00 0.00 O HETATM 3 CH3 ACE A 1 9.325 7.278 5.023 1.00 0.00 C HETATM 0 H1 ACE A 1 8.796 7.977 5.670 1.00 0.00 H new HETATM 0 H2 ACE A 1 9.612 6.398 5.598 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.218 7.758 4.624 1.00 0.00 H new ATOM 7 N ILE A 2 7.258 6.281 4.232 1.00 0.00 N ATOM 8 CA ILE A 2 6.243 5.794 3.251 1.00 0.00 C ATOM 9 C ILE A 2 5.515 7.021 2.611 1.00 0.00 C ATOM 10 O ILE A 2 4.828 7.783 3.300 1.00 0.00 O ATOM 11 CB ILE A 2 5.251 4.743 3.873 1.00 0.00 C ATOM 12 CG1 ILE A 2 5.909 3.586 4.691 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.282 4.141 2.820 1.00 0.00 C ATOM 14 CD1 ILE A 2 6.929 2.700 3.952 1.00 0.00 C ATOM 0 H ILE A 2 6.989 6.132 5.205 1.00 0.00 H new ATOM 0 HA ILE A 2 6.756 5.248 2.459 1.00 0.00 H new ATOM 0 HB ILE A 2 4.693 5.344 4.591 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.405 4.023 5.557 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.114 2.944 5.069 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.620 3.422 3.303 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.688 4.939 2.374 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.857 3.639 2.042 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.309 1.938 4.632 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.445 2.219 3.102 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.756 3.315 3.598 1.00 0.00 H new ATOM 26 N TRP A 3 5.657 7.171 1.283 1.00 0.00 N ATOM 27 CA TRP A 3 5.059 8.308 0.516 1.00 0.00 C ATOM 28 C TRP A 3 3.513 8.326 0.288 1.00 0.00 C ATOM 29 O TRP A 3 2.977 9.392 -0.034 1.00 0.00 O ATOM 30 CB TRP A 3 5.817 8.498 -0.836 1.00 0.00 C ATOM 31 CG TRP A 3 7.355 8.621 -0.794 1.00 0.00 C ATOM 32 CD1 TRP A 3 8.113 9.353 0.147 1.00 0.00 C ATOM 33 CD2 TRP A 3 8.287 8.000 -1.611 1.00 0.00 C ATOM 34 NE1 TRP A 3 9.497 9.197 -0.055 1.00 0.00 N ATOM 35 CE2 TRP A 3 9.581 8.353 -1.149 1.00 0.00 C ATOM 36 CE3 TRP A 3 8.135 7.124 -2.718 1.00 0.00 C ATOM 37 CZ2 TRP A 3 10.731 7.834 -1.791 1.00 0.00 C ATOM 38 CZ3 TRP A 3 9.284 6.624 -3.333 1.00 0.00 C ATOM 39 CH2 TRP A 3 10.560 6.978 -2.880 1.00 0.00 C ATOM 0 H TRP A 3 6.184 6.519 0.702 1.00 0.00 H new ATOM 0 HA TRP A 3 5.200 9.154 1.189 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.567 7.655 -1.480 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.423 9.394 -1.316 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.681 9.960 0.929 1.00 0.00 H new ATOM 0 HE1 TRP A 3 10.261 9.610 0.480 1.00 0.00 H new ATOM 0 HE3 TRP A 3 7.153 6.851 -3.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 11.720 8.095 -1.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 9.187 5.952 -4.173 1.00 0.00 H new ATOM 0 HH2 TRP A 3 11.429 6.581 -3.383 1.00 0.00 H new ATOM 50 N GLY A 4 2.811 7.191 0.444 1.00 0.00 N ATOM 51 CA GLY A 4 1.340 7.114 0.256 1.00 0.00 C ATOM 52 C GLY A 4 0.930 5.863 -0.538 1.00 0.00 C ATOM 53 O GLY A 4 1.059 5.850 -1.765 1.00 0.00 O ATOM 0 H GLY A 4 3.238 6.302 0.703 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.849 7.104 1.229 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.993 8.006 -0.266 1.00 0.00 H new ATOM 57 N ASP A 5 0.438 4.827 0.164 1.00 0.00 N ATOM 58 CA ASP A 5 -0.005 3.553 -0.472 1.00 0.00 C ATOM 59 C ASP A 5 -1.279 3.043 0.260 1.00 0.00 C ATOM 60 O ASP A 5 -1.262 2.810 1.474 1.00 0.00 O ATOM 61 CB ASP A 5 1.107 2.465 -0.447 1.00 0.00 C ATOM 62 CG ASP A 5 2.262 2.697 -1.439 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.107 2.407 -2.629 1.00 0.00 O ATOM 0 H ASP A 5 0.333 4.838 1.179 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.226 3.751 -1.521 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.518 2.409 0.561 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.653 1.497 -0.660 1.00 0.00 H new ATOM 68 N SER A 6 -2.373 2.837 -0.499 1.00 0.00 N ATOM 69 CA SER A 6 -3.668 2.352 0.038 1.00 0.00 C ATOM 70 C SER A 6 -3.721 0.795 0.032 1.00 0.00 C ATOM 71 O SER A 6 -4.277 0.164 -0.874 1.00 0.00 O ATOM 72 CB SER A 6 -4.830 2.997 -0.756 1.00 0.00 C ATOM 73 OG SER A 6 -4.858 4.412 -0.581 1.00 0.00 O ATOM 0 H SER A 6 -2.388 3.002 -1.506 1.00 0.00 H new ATOM 0 HA SER A 6 -3.773 2.655 1.080 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.723 2.762 -1.815 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.778 2.570 -0.428 1.00 0.00 H new ATOM 0 HG SER A 6 -5.601 4.791 -1.096 1.00 0.00 H new ATOM 79 N GLY A 7 -3.120 0.197 1.072 1.00 0.00 N ATOM 80 CA GLY A 7 -3.054 -1.273 1.243 1.00 0.00 C ATOM 81 C GLY A 7 -1.681 -1.662 1.813 1.00 0.00 C ATOM 82 O GLY A 7 -1.473 -1.577 3.027 1.00 0.00 O ATOM 0 H GLY A 7 -2.663 0.715 1.823 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.846 -1.608 1.913 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.216 -1.769 0.286 1.00 0.00 H new ATOM 86 N LYS A 8 -0.748 -2.077 0.934 1.00 0.00 N ATOM 87 CA LYS A 8 0.625 -2.468 1.336 1.00 0.00 C ATOM 88 C LYS A 8 1.500 -1.187 1.468 1.00 0.00 C ATOM 89 O LYS A 8 1.750 -0.492 0.478 1.00 0.00 O ATOM 90 CB LYS A 8 1.197 -3.490 0.317 1.00 0.00 C ATOM 91 CG LYS A 8 2.488 -4.196 0.794 1.00 0.00 C ATOM 92 CD LYS A 8 3.069 -5.165 -0.255 1.00 0.00 C ATOM 93 CE LYS A 8 4.318 -5.905 0.258 1.00 0.00 C ATOM 94 NZ LYS A 8 4.879 -6.785 -0.787 1.00 0.00 N ATOM 0 H LYS A 8 -0.919 -2.152 -0.069 1.00 0.00 H new ATOM 0 HA LYS A 8 0.620 -2.962 2.308 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.438 -4.244 0.109 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.402 -2.976 -0.622 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.237 -3.443 1.039 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.277 -4.746 1.711 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.308 -5.893 -0.534 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.324 -4.609 -1.157 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.071 -5.181 0.571 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.059 -6.497 1.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.720 -7.272 -0.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.167 -7.489 -1.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.146 -6.215 -1.614 1.00 0.00 H new ATOM 108 N LEU A 9 1.972 -0.902 2.693 1.00 0.00 N ATOM 109 CA LEU A 9 2.802 0.295 2.996 1.00 0.00 C ATOM 110 C LEU A 9 4.302 0.026 2.673 1.00 0.00 C ATOM 111 O LEU A 9 5.100 -0.345 3.540 1.00 0.00 O ATOM 112 CB LEU A 9 2.565 0.727 4.474 1.00 0.00 C ATOM 113 CG LEU A 9 1.146 1.248 4.850 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.000 1.366 6.379 1.00 0.00 C ATOM 115 CD2 LEU A 9 0.804 2.602 4.195 1.00 0.00 C ATOM 0 H LEU A 9 1.794 -1.490 3.507 1.00 0.00 H new ATOM 0 HA LEU A 9 2.502 1.126 2.358 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.791 -0.125 5.114 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.286 1.508 4.716 1.00 0.00 H new ATOM 0 HG LEU A 9 0.441 0.513 4.463 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.002 1.731 6.622 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.149 0.387 6.835 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.745 2.063 6.763 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.197 2.910 4.497 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.526 3.353 4.514 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.841 2.501 3.110 1.00 0.00 H new ATOM 127 N ILE A 10 4.651 0.214 1.389 1.00 0.00 N ATOM 128 CA ILE A 10 6.036 0.021 0.874 1.00 0.00 C ATOM 129 C ILE A 10 6.277 1.062 -0.267 1.00 0.00 C ATOM 130 O ILE A 10 6.166 0.747 -1.455 1.00 0.00 O ATOM 131 CB ILE A 10 6.362 -1.493 0.569 1.00 0.00 C ATOM 132 CG1 ILE A 10 7.882 -1.825 0.561 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.634 -2.158 -0.631 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.726 -1.254 -0.591 1.00 0.00 C ATOM 0 H ILE A 10 3.987 0.504 0.671 1.00 0.00 H new ATOM 0 HA ILE A 10 6.786 0.237 1.635 1.00 0.00 H new ATOM 0 HB ILE A 10 5.912 -1.967 1.441 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.309 -1.470 1.499 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.990 -2.910 0.552 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.955 -3.196 -0.721 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.557 -2.124 -0.467 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.879 -1.622 -1.548 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.764 -1.564 -0.470 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.344 -1.627 -1.541 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.669 -0.166 -0.579 1.00 0.00 H new HETATM 146 N DAB A 11 6.595 2.317 0.112 1.00 0.00 N HETATM 147 CA DAB A 11 6.883 3.417 -0.852 1.00 0.00 C HETATM 148 C DAB A 11 8.128 4.200 -0.311 1.00 0.00 C HETATM 149 O DAB A 11 7.982 5.328 0.172 1.00 0.00 O HETATM 150 CB DAB A 11 5.644 4.339 -1.068 1.00 0.00 C HETATM 151 CG DAB A 11 4.449 3.744 -1.847 1.00 0.00 C HETATM 152 ND DAB A 11 3.384 3.245 -0.954 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.036 4.505 -2.510 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.801 2.928 -2.479 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.491 3.317 0.058 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.285 4.657 -0.089 1.00 0.00 H new HETATM 0 HB2 DAB A 11 5.977 5.235 -1.592 1.00 0.00 H new HETATM 0 HA DAB A 11 7.106 3.009 -1.838 1.00 0.00 H new HETATM 0 H DAB A 11 7.178 2.199 0.940 1.00 0.00 H new ATOM 160 N THR A 12 9.354 3.618 -0.355 1.00 0.00 N ATOM 161 CA THR A 12 10.587 4.288 0.137 1.00 0.00 C ATOM 162 C THR A 12 11.828 3.629 -0.533 1.00 0.00 C ATOM 163 O THR A 12 12.034 2.414 -0.426 1.00 0.00 O ATOM 164 CB THR A 12 10.681 4.372 1.696 1.00 0.00 C ATOM 165 OG1 THR A 12 11.750 5.241 2.052 1.00 0.00 O ATOM 166 CG2 THR A 12 10.854 3.059 2.484 1.00 0.00 C ATOM 0 H THR A 12 9.516 2.682 -0.728 1.00 0.00 H new ATOM 0 HA THR A 12 10.551 5.335 -0.164 1.00 0.00 H new ATOM 0 HB THR A 12 9.694 4.734 1.985 1.00 0.00 H new ATOM 0 HG1 THR A 12 11.813 5.299 3.028 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.903 3.279 3.551 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.006 2.402 2.287 1.00 0.00 H new ATOM 0 HG23 THR A 12 11.775 2.566 2.172 1.00 0.00 H new ATOM 174 N THR A 13 12.654 4.442 -1.217 1.00 0.00 N ATOM 175 CA THR A 13 13.887 3.962 -1.905 1.00 0.00 C ATOM 176 C THR A 13 15.108 4.224 -0.972 1.00 0.00 C ATOM 177 O THR A 13 15.599 5.354 -0.870 1.00 0.00 O ATOM 178 CB THR A 13 14.063 4.598 -3.318 1.00 0.00 C ATOM 179 OG1 THR A 13 14.012 6.022 -3.266 1.00 0.00 O ATOM 180 CG2 THR A 13 13.039 4.114 -4.360 1.00 0.00 C ATOM 0 H THR A 13 12.495 5.445 -1.314 1.00 0.00 H new ATOM 0 HA THR A 13 13.804 2.891 -2.089 1.00 0.00 H new ATOM 0 HB THR A 13 15.049 4.263 -3.640 1.00 0.00 H new ATOM 0 HG1 THR A 13 14.541 6.341 -2.505 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.231 4.604 -5.314 1.00 0.00 H new ATOM 0 HG22 THR A 13 13.127 3.034 -4.482 1.00 0.00 H new ATOM 0 HG23 THR A 13 12.032 4.360 -4.022 1.00 0.00 H new ATOM 188 N ALA A 14 15.583 3.164 -0.292 1.00 0.00 N ATOM 189 CA ALA A 14 16.733 3.249 0.640 1.00 0.00 C ATOM 190 C ALA A 14 18.069 2.999 -0.097 1.00 0.00 C ATOM 191 O ALA A 14 18.377 1.931 -0.628 1.00 0.00 O ATOM 192 CB ALA A 14 16.516 2.236 1.779 1.00 0.00 C ATOM 193 OXT ALA A 14 18.874 4.107 -0.097 1.00 0.00 O ATOM 0 H ALA A 14 15.186 2.228 -0.369 1.00 0.00 H new ATOM 0 HA ALA A 14 16.793 4.254 1.059 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.354 2.285 2.474 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.592 2.474 2.306 1.00 0.00 H new ATOM 0 HB3 ALA A 14 16.448 1.231 1.364 1.00 0.00 H new TER 200 ALA A 14