USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 hydrogens (8 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 SET HG : A 5 SET OG : A 5 SET CB :(short bond) USER MOD NoAdj-H: A 5 SET HB3 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HB2 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HA : A 5 SET CA : A 5 SET N :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET NT : A 11 GLU CD :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 SET H : A 5 SET NT : A 11 GLU CD :(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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.979 4.725 0.291 1.00 0.00 C HETATM 2 O ACE A 1 2.367 3.722 0.664 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.229 5.889 -0.348 1.00 0.00 C HETATM 0 H1 ACE A 1 2.379 6.789 0.248 1.00 0.00 H new HETATM 0 H2 ACE A 1 2.606 6.054 -1.357 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.165 5.656 -0.392 1.00 0.00 H new ATOM 7 N ILE A 2 4.303 4.880 0.400 1.00 0.00 N ATOM 8 CA ILE A 2 5.202 3.851 1.006 1.00 0.00 C ATOM 9 C ILE A 2 6.107 4.640 2.004 1.00 0.00 C ATOM 10 O ILE A 2 7.125 5.219 1.605 1.00 0.00 O ATOM 11 CB ILE A 2 6.016 3.049 -0.078 1.00 0.00 C ATOM 12 CG1 ILE A 2 5.158 2.327 -1.159 1.00 0.00 C ATOM 13 CG2 ILE A 2 7.034 2.049 0.534 1.00 0.00 C ATOM 14 CD1 ILE A 2 4.248 1.178 -0.692 1.00 0.00 C ATOM 0 H ILE A 2 4.795 5.713 0.077 1.00 0.00 H new ATOM 0 HA ILE A 2 4.640 3.073 1.522 1.00 0.00 H new ATOM 0 HB ILE A 2 6.561 3.841 -0.592 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.532 3.075 -1.647 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.834 1.933 -1.918 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.561 1.530 -0.267 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.752 2.591 1.149 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.505 1.323 1.151 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.711 0.769 -1.548 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.855 0.396 -0.236 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.533 1.555 0.039 1.00 0.00 H new ATOM 26 N TRP A 3 5.722 4.670 3.292 1.00 0.00 N ATOM 27 CA TRP A 3 6.502 5.361 4.362 1.00 0.00 C ATOM 28 C TRP A 3 6.701 4.364 5.540 1.00 0.00 C ATOM 29 O TRP A 3 5.970 4.388 6.536 1.00 0.00 O ATOM 30 CB TRP A 3 5.854 6.709 4.799 1.00 0.00 C ATOM 31 CG TRP A 3 6.323 7.950 4.020 1.00 0.00 C ATOM 32 CD1 TRP A 3 6.025 8.271 2.678 1.00 0.00 C ATOM 33 CD2 TRP A 3 7.097 9.006 4.482 1.00 0.00 C ATOM 34 NE1 TRP A 3 6.602 9.490 2.284 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.249 9.936 3.422 1.00 0.00 C ATOM 36 CE3 TRP A 3 7.679 9.266 5.751 1.00 0.00 C ATOM 37 CZ2 TRP A 3 7.968 11.137 3.628 1.00 0.00 C ATOM 38 CZ3 TRP A 3 8.384 10.457 5.929 1.00 0.00 C ATOM 39 CH2 TRP A 3 8.526 11.379 4.885 1.00 0.00 C ATOM 0 H TRP A 3 4.870 4.223 3.630 1.00 0.00 H new ATOM 0 HA TRP A 3 7.479 5.648 3.975 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.772 6.623 4.695 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.061 6.866 5.858 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.423 7.651 2.029 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.555 9.941 1.371 1.00 0.00 H new ATOM 0 HE3 TRP A 3 7.578 8.558 6.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.083 11.853 2.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.828 10.672 6.890 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.076 12.293 5.055 1.00 0.00 H new ATOM 50 N GLY A 4 7.703 3.475 5.382 1.00 0.00 N ATOM 51 CA GLY A 4 8.072 2.448 6.396 1.00 0.00 C ATOM 52 C GLY A 4 6.972 1.559 7.021 1.00 0.00 C ATOM 53 O GLY A 4 6.887 1.500 8.251 1.00 0.00 O ATOM 0 H GLY A 4 8.286 3.444 4.546 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.805 1.785 5.936 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.577 2.964 7.213 1.00 0.00 H new HETATM 57 N SET A 5 6.153 0.873 6.200 1.00 0.00 N HETATM 58 CA SET A 5 5.065 -0.007 6.713 1.00 0.00 C HETATM 59 CB SET A 5 4.699 -1.109 5.672 1.00 0.00 C HETATM 60 OG SET A 5 4.216 -0.811 4.575 1.00 0.00 O HETATM 61 NT SET A 5 3.088 1.642 6.307 1.00 0.00 N HETATM 62 C SET A 5 3.831 0.772 7.255 1.00 0.00 C HETATM 0 HA SET A 5 5.459 -0.516 7.592 1.00 0.00 H new HETATM 0 H SET A 5 6.551 0.706 5.276 1.00 0.00 H new ATOM 68 N SER A 6 4.936 -2.386 6.041 1.00 0.00 N ATOM 69 CA SER A 6 4.638 -3.566 5.185 1.00 0.00 C ATOM 70 C SER A 6 3.196 -4.096 5.454 1.00 0.00 C ATOM 71 O SER A 6 2.675 -4.004 6.573 1.00 0.00 O ATOM 72 CB SER A 6 5.717 -4.637 5.470 1.00 0.00 C ATOM 73 OG SER A 6 5.608 -5.730 4.563 1.00 0.00 O ATOM 0 HA SER A 6 4.668 -3.295 4.130 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.708 -4.190 5.388 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.614 -4.998 6.493 1.00 0.00 H new ATOM 0 HG SER A 6 6.302 -6.392 4.763 1.00 0.00 H new ATOM 79 N GLY A 7 2.560 -4.670 4.417 1.00 0.00 N ATOM 80 CA GLY A 7 1.170 -5.190 4.520 1.00 0.00 C ATOM 81 C GLY A 7 0.151 -4.176 3.960 1.00 0.00 C ATOM 82 O GLY A 7 -0.471 -4.427 2.925 1.00 0.00 O ATOM 0 H GLY A 7 2.980 -4.789 3.495 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.089 -6.130 3.974 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.936 -5.406 5.562 1.00 0.00 H new ATOM 86 N LYS A 8 -0.008 -3.037 4.660 1.00 0.00 N ATOM 87 CA LYS A 8 -0.909 -1.937 4.248 1.00 0.00 C ATOM 88 C LYS A 8 -0.046 -0.918 3.444 1.00 0.00 C ATOM 89 O LYS A 8 0.562 -0.004 4.015 1.00 0.00 O ATOM 90 CB LYS A 8 -1.569 -1.353 5.530 1.00 0.00 C ATOM 91 CG LYS A 8 -2.633 -0.248 5.317 1.00 0.00 C ATOM 92 CD LYS A 8 -3.909 -0.656 4.549 1.00 0.00 C ATOM 93 CE LYS A 8 -4.810 -1.668 5.285 1.00 0.00 C ATOM 94 NZ LYS A 8 -6.033 -1.950 4.507 1.00 0.00 N ATOM 0 H LYS A 8 0.486 -2.850 5.532 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.726 -2.254 3.599 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.033 -2.173 6.078 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.781 -0.950 6.166 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.930 0.132 6.295 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.164 0.579 4.783 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.491 0.241 4.337 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.618 -1.081 3.589 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.260 -2.594 5.454 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.080 -1.274 6.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.623 -2.634 5.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.567 -1.068 4.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.772 -2.347 3.582 1.00 0.00 H new ATOM 108 N LEU A 9 -0.005 -1.098 2.109 1.00 0.00 N ATOM 109 CA LEU A 9 0.785 -0.227 1.188 1.00 0.00 C ATOM 110 C LEU A 9 0.008 1.072 0.772 1.00 0.00 C ATOM 111 O LEU A 9 -0.312 1.300 -0.399 1.00 0.00 O ATOM 112 CB LEU A 9 1.266 -1.079 -0.031 1.00 0.00 C ATOM 113 CG LEU A 9 2.494 -2.014 0.176 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.223 -3.251 1.050 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.063 -2.478 -1.182 1.00 0.00 C ATOM 0 H LEU A 9 -0.512 -1.844 1.632 1.00 0.00 H new ATOM 0 HA LEU A 9 1.665 0.143 1.714 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.429 -1.694 -0.361 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.500 -0.395 -0.847 1.00 0.00 H new ATOM 0 HG LEU A 9 3.217 -1.402 0.715 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.135 -3.842 1.138 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.900 -2.933 2.041 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.441 -3.856 0.591 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.920 -3.130 -1.014 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.295 -3.023 -1.731 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.376 -1.609 -1.761 1.00 0.00 H new ATOM 127 N ILE A 10 -0.272 1.927 1.770 1.00 0.00 N ATOM 128 CA ILE A 10 -0.985 3.226 1.612 1.00 0.00 C ATOM 129 C ILE A 10 -0.616 3.999 2.920 1.00 0.00 C ATOM 130 O ILE A 10 -1.370 4.004 3.898 1.00 0.00 O ATOM 131 CB ILE A 10 -2.508 3.058 1.246 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.220 4.364 0.793 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.366 2.225 2.233 1.00 0.00 C ATOM 134 CD1 ILE A 10 -3.628 5.373 1.877 1.00 0.00 C ATOM 0 H ILE A 10 -0.006 1.738 2.737 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.678 3.815 0.748 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.440 2.429 0.358 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.564 4.876 0.090 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.118 4.082 0.243 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.394 2.181 1.874 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.962 1.215 2.303 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.345 2.693 3.217 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.112 6.231 1.411 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.320 4.899 2.573 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.741 5.706 2.417 1.00 0.00 H new ATOM 146 N GLU A 11 0.583 4.619 2.933 1.00 0.00 N ATOM 147 CA GLU A 11 1.123 5.364 4.098 1.00 0.00 C ATOM 148 C GLU A 11 1.803 6.664 3.544 1.00 0.00 C ATOM 149 O GLU A 11 2.946 6.590 3.082 1.00 0.00 O ATOM 150 CB GLU A 11 2.110 4.475 4.912 1.00 0.00 C ATOM 151 CG GLU A 11 1.409 3.349 5.716 1.00 0.00 C ATOM 152 CD GLU A 11 2.288 2.626 6.745 1.00 0.00 C ATOM 153 OE1 GLU A 11 2.200 2.943 7.934 1.00 0.00 O ATOM 0 H GLU A 11 1.212 4.618 2.130 1.00 0.00 H new ATOM 0 HA GLU A 11 0.329 5.639 4.793 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.832 4.027 4.229 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.672 5.106 5.600 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.551 3.777 6.234 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.022 2.612 5.013 1.00 0.00 H new ATOM 160 N THR A 12 1.133 7.845 3.546 1.00 0.00 N ATOM 161 CA THR A 12 1.746 9.126 3.036 1.00 0.00 C ATOM 162 C THR A 12 2.807 9.752 4.007 1.00 0.00 C ATOM 163 O THR A 12 3.800 10.299 3.524 1.00 0.00 O ATOM 164 CB THR A 12 0.667 10.173 2.598 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.295 9.560 1.744 1.00 0.00 O ATOM 166 CG2 THR A 12 1.212 11.399 1.825 1.00 0.00 C ATOM 0 H THR A 12 0.178 7.950 3.889 1.00 0.00 H new ATOM 0 HA THR A 12 2.299 8.837 2.142 1.00 0.00 H new ATOM 0 HB THR A 12 0.246 10.526 3.540 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.966 10.223 1.478 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.387 12.063 1.567 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.927 11.934 2.449 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.706 11.064 0.913 1.00 0.00 H new ATOM 174 N THR A 13 2.587 9.719 5.337 1.00 0.00 N ATOM 175 CA THR A 13 3.534 10.265 6.351 1.00 0.00 C ATOM 176 C THR A 13 3.850 9.129 7.376 1.00 0.00 C ATOM 177 O THR A 13 4.995 8.676 7.432 1.00 0.00 O ATOM 178 CB THR A 13 3.004 11.600 6.962 1.00 0.00 C ATOM 179 OG1 THR A 13 2.784 12.556 5.929 1.00 0.00 O ATOM 180 CG2 THR A 13 3.965 12.252 7.969 1.00 0.00 C ATOM 0 H THR A 13 1.746 9.313 5.747 1.00 0.00 H new ATOM 0 HA THR A 13 4.482 10.557 5.900 1.00 0.00 H new ATOM 0 HB THR A 13 2.087 11.328 7.484 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.450 13.390 6.321 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.524 13.174 8.348 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.142 11.567 8.798 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.911 12.477 7.476 1.00 0.00 H new ATOM 188 N ALA A 14 2.863 8.677 8.181 1.00 0.00 N ATOM 189 CA ALA A 14 3.059 7.593 9.174 1.00 0.00 C ATOM 190 C ALA A 14 2.673 6.230 8.556 1.00 0.00 C ATOM 191 O ALA A 14 1.551 5.962 8.122 1.00 0.00 O ATOM 192 CB ALA A 14 2.214 7.905 10.422 1.00 0.00 C ATOM 193 OXT ALA A 14 3.724 5.351 8.543 1.00 0.00 O ATOM 0 H ALA A 14 1.914 9.049 8.163 1.00 0.00 H new ATOM 0 HA ALA A 14 4.108 7.535 9.465 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.350 7.115 11.160 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.531 8.857 10.847 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.162 7.965 10.143 1.00 0.00 H new TER 200 ALA A 14