USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 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 ASP CG :(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 N : A 4 GLY 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 -173:sc= 0.906 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.609 -8.321 -9.310 1.00 0.00 C HETATM 2 O ACE A 1 0.708 -8.211 -8.475 1.00 0.00 O HETATM 3 CH3 ACE A 1 1.296 -8.245 -10.801 1.00 0.00 C HETATM 0 H1 ACE A 1 1.844 -7.414 -11.246 1.00 0.00 H new HETATM 0 H2 ACE A 1 1.594 -9.176 -11.283 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.226 -8.090 -10.941 1.00 0.00 H new ATOM 7 N ILE A 2 2.900 -8.506 -9.001 1.00 0.00 N ATOM 8 CA ILE A 2 3.393 -8.605 -7.595 1.00 0.00 C ATOM 9 C ILE A 2 3.833 -7.177 -7.136 1.00 0.00 C ATOM 10 O ILE A 2 4.597 -6.481 -7.815 1.00 0.00 O ATOM 11 CB ILE A 2 4.546 -9.659 -7.423 1.00 0.00 C ATOM 12 CG1 ILE A 2 4.316 -11.051 -8.092 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.968 -9.865 -5.943 1.00 0.00 C ATOM 14 CD1 ILE A 2 3.083 -11.850 -7.628 1.00 0.00 C ATOM 0 H ILE A 2 3.636 -8.592 -9.702 1.00 0.00 H new ATOM 0 HA ILE A 2 2.585 -8.970 -6.960 1.00 0.00 H new ATOM 0 HB ILE A 2 5.358 -9.188 -7.977 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.238 -10.902 -9.169 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.202 -11.662 -7.918 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.767 -10.604 -5.892 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.321 -8.920 -5.530 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.112 -10.216 -5.366 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.038 -12.796 -8.168 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.158 -12.046 -6.558 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.180 -11.274 -7.829 1.00 0.00 H new ATOM 26 N TRP A 3 3.341 -6.777 -5.956 1.00 0.00 N ATOM 27 CA TRP A 3 3.643 -5.453 -5.341 1.00 0.00 C ATOM 28 C TRP A 3 3.512 -5.517 -3.786 1.00 0.00 C ATOM 29 O TRP A 3 2.819 -6.368 -3.214 1.00 0.00 O ATOM 30 CB TRP A 3 2.837 -4.286 -5.994 1.00 0.00 C ATOM 31 CG TRP A 3 1.318 -4.281 -5.777 1.00 0.00 C ATOM 32 CD1 TRP A 3 0.393 -5.043 -6.509 1.00 0.00 C ATOM 33 CD2 TRP A 3 0.574 -3.590 -4.841 1.00 0.00 C ATOM 34 NE1 TRP A 3 -0.925 -4.853 -6.053 1.00 0.00 N ATOM 35 CE2 TRP A 3 -0.788 -3.946 -5.014 1.00 0.00 C ATOM 36 CE3 TRP A 3 0.954 -2.674 -3.831 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -1.779 -3.387 -4.172 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -0.039 -2.131 -3.019 1.00 0.00 C ATOM 39 CH2 TRP A 3 -1.384 -2.483 -3.184 1.00 0.00 C ATOM 0 H TRP A 3 2.720 -7.355 -5.390 1.00 0.00 H new ATOM 0 HA TRP A 3 4.685 -5.217 -5.555 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.236 -3.345 -5.615 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.026 -4.303 -7.067 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.661 -5.697 -7.325 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.781 -5.282 -6.405 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.990 -2.402 -3.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.819 -3.654 -4.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.234 -1.426 -2.248 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.130 -2.047 -2.535 1.00 0.00 H new ATOM 50 N GLY A 4 4.181 -4.567 -3.117 1.00 0.00 N ATOM 51 CA GLY A 4 4.194 -4.474 -1.638 1.00 0.00 C ATOM 52 C GLY A 4 3.206 -3.451 -1.044 1.00 0.00 C ATOM 53 O GLY A 4 3.315 -2.250 -1.311 1.00 0.00 O ATOM 0 H GLY A 4 4.729 -3.841 -3.578 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.969 -5.457 -1.225 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.202 -4.215 -1.314 1.00 0.00 H new HETATM 57 N SET A 5 2.266 -3.939 -0.213 1.00 0.00 N HETATM 58 CA SET A 5 1.256 -3.081 0.469 1.00 0.00 C HETATM 59 CB SET A 5 1.872 -2.606 1.822 1.00 0.00 C HETATM 60 OG SET A 5 1.957 -3.383 2.779 1.00 0.00 O HETATM 61 NT SET A 5 -1.163 -3.032 1.168 1.00 0.00 N HETATM 62 C SET A 5 -0.071 -3.878 0.623 1.00 0.00 C HETATM 0 HA SET A 5 1.007 -2.191 -0.108 1.00 0.00 H new HETATM 0 H SET A 5 -1.415 -2.749 2.115 1.00 0.00 H new ATOM 68 N SER A 6 2.316 -1.335 1.878 1.00 0.00 N ATOM 69 CA SER A 6 2.949 -0.746 3.086 1.00 0.00 C ATOM 70 C SER A 6 2.997 0.795 2.905 1.00 0.00 C ATOM 71 O SER A 6 3.449 1.311 1.875 1.00 0.00 O ATOM 72 CB SER A 6 4.376 -1.301 3.327 1.00 0.00 C ATOM 73 OG SER A 6 4.910 -0.818 4.556 1.00 0.00 O ATOM 0 HA SER A 6 2.356 -1.015 3.960 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.349 -2.391 3.341 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.028 -1.009 2.503 1.00 0.00 H new ATOM 0 HG SER A 6 5.810 -1.183 4.687 1.00 0.00 H new ATOM 79 N GLY A 7 2.551 1.516 3.939 1.00 0.00 N ATOM 80 CA GLY A 7 2.533 2.993 3.922 1.00 0.00 C ATOM 81 C GLY A 7 2.094 3.550 5.281 1.00 0.00 C ATOM 82 O GLY A 7 2.940 3.889 6.112 1.00 0.00 O ATOM 0 H GLY A 7 2.196 1.105 4.802 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.525 3.370 3.673 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.854 3.344 3.144 1.00 0.00 H new ATOM 86 N LYS A 8 0.769 3.659 5.481 1.00 0.00 N ATOM 87 CA LYS A 8 0.189 4.175 6.754 1.00 0.00 C ATOM 88 C LYS A 8 -1.224 3.544 6.937 1.00 0.00 C ATOM 89 O LYS A 8 -1.318 2.441 7.483 1.00 0.00 O ATOM 90 CB LYS A 8 0.301 5.731 6.842 1.00 0.00 C ATOM 91 CG LYS A 8 -0.070 6.326 8.222 1.00 0.00 C ATOM 92 CD LYS A 8 0.091 7.856 8.335 1.00 0.00 C ATOM 93 CE LYS A 8 -0.958 8.669 7.549 1.00 0.00 C ATOM 94 NZ LYS A 8 -0.769 10.119 7.756 1.00 0.00 N ATOM 0 H LYS A 8 0.072 3.399 4.783 1.00 0.00 H new ATOM 0 HA LYS A 8 0.762 3.861 7.627 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.322 6.023 6.598 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.347 6.172 6.085 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.105 6.067 8.447 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.550 5.853 8.984 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.037 8.138 9.387 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.085 8.131 7.982 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.882 8.437 6.487 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.960 8.380 7.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.487 10.643 7.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.866 10.341 8.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.179 10.396 7.430 1.00 0.00 H new ATOM 108 N LEU A 9 -2.305 4.220 6.492 1.00 0.00 N ATOM 109 CA LEU A 9 -3.702 3.710 6.610 1.00 0.00 C ATOM 110 C LEU A 9 -4.170 2.936 5.333 1.00 0.00 C ATOM 111 O LEU A 9 -4.785 1.878 5.496 1.00 0.00 O ATOM 112 CB LEU A 9 -4.621 4.870 7.113 1.00 0.00 C ATOM 113 CG LEU A 9 -6.101 4.520 7.455 1.00 0.00 C ATOM 114 CD1 LEU A 9 -6.667 5.486 8.517 1.00 0.00 C ATOM 115 CD2 LEU A 9 -7.034 4.539 6.225 1.00 0.00 C ATOM 0 H LEU A 9 -2.242 5.133 6.041 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.767 2.930 7.369 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.163 5.300 8.004 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.627 5.649 6.350 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.075 3.501 7.842 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.701 5.219 8.737 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.072 5.415 9.428 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.629 6.507 8.137 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.048 4.287 6.534 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.027 5.533 5.779 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.686 3.810 5.493 1.00 0.00 H new ATOM 127 N ILE A 10 -3.918 3.424 4.093 1.00 0.00 N ATOM 128 CA ILE A 10 -4.333 2.729 2.840 1.00 0.00 C ATOM 129 C ILE A 10 -3.179 1.820 2.310 1.00 0.00 C ATOM 130 O ILE A 10 -1.989 2.117 2.469 1.00 0.00 O ATOM 131 CB ILE A 10 -4.909 3.723 1.762 1.00 0.00 C ATOM 132 CG1 ILE A 10 -4.051 4.963 1.353 1.00 0.00 C ATOM 133 CG2 ILE A 10 -6.322 4.212 2.169 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.775 4.678 0.547 1.00 0.00 C ATOM 0 H ILE A 10 -3.426 4.302 3.929 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.168 2.069 3.075 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.913 3.099 0.868 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.680 5.636 0.770 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.769 5.497 2.260 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.702 4.897 1.411 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.993 3.357 2.254 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.267 4.726 3.129 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.268 5.617 0.324 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.113 4.037 1.129 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.038 4.178 -0.385 1.00 0.00 H new ATOM 146 N ASP A 11 -3.552 0.695 1.671 1.00 0.00 N ATOM 147 CA ASP A 11 -2.571 -0.269 1.100 1.00 0.00 C ATOM 148 C ASP A 11 -1.917 0.170 -0.252 1.00 0.00 C ATOM 149 O ASP A 11 -0.718 -0.069 -0.407 1.00 0.00 O ATOM 150 CB ASP A 11 -3.221 -1.686 1.042 1.00 0.00 C ATOM 151 CG ASP A 11 -2.333 -2.849 0.539 1.00 0.00 C ATOM 152 OD1 ASP A 11 -2.704 -3.531 -0.419 1.00 0.00 O ATOM 0 H ASP A 11 -4.526 0.424 1.533 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.715 -0.295 1.774 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.573 -1.938 2.042 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.100 -1.629 0.400 1.00 0.00 H new ATOM 157 N THR A 12 -2.659 0.790 -1.201 1.00 0.00 N ATOM 158 CA THR A 12 -2.127 1.223 -2.527 1.00 0.00 C ATOM 159 C THR A 12 -0.927 2.225 -2.445 1.00 0.00 C ATOM 160 O THR A 12 -1.095 3.409 -2.138 1.00 0.00 O ATOM 161 CB THR A 12 -3.299 1.677 -3.452 1.00 0.00 C ATOM 162 OG1 THR A 12 -2.809 1.895 -4.772 1.00 0.00 O ATOM 163 CG2 THR A 12 -4.092 2.931 -3.032 1.00 0.00 C ATOM 0 H THR A 12 -3.647 1.007 -1.073 1.00 0.00 H new ATOM 0 HA THR A 12 -1.665 0.355 -2.998 1.00 0.00 H new ATOM 0 HB THR A 12 -4.008 0.852 -3.377 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.546 2.178 -5.352 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.874 3.129 -3.765 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.545 2.765 -2.054 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.419 3.787 -2.979 1.00 0.00 H new ATOM 171 N THR A 13 0.283 1.701 -2.708 1.00 0.00 N ATOM 172 CA THR A 13 1.554 2.480 -2.666 1.00 0.00 C ATOM 173 C THR A 13 2.479 2.031 -3.838 1.00 0.00 C ATOM 174 O THR A 13 2.621 2.786 -4.805 1.00 0.00 O ATOM 175 CB THR A 13 2.253 2.469 -1.265 1.00 0.00 C ATOM 176 OG1 THR A 13 2.472 1.138 -0.799 1.00 0.00 O ATOM 177 CG2 THR A 13 1.505 3.240 -0.165 1.00 0.00 C ATOM 0 H THR A 13 0.418 0.721 -2.958 1.00 0.00 H new ATOM 0 HA THR A 13 1.313 3.533 -2.814 1.00 0.00 H new ATOM 0 HB THR A 13 3.198 2.983 -1.443 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.811 1.165 0.120 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.064 3.176 0.768 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.405 4.285 -0.457 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.515 2.806 -0.025 1.00 0.00 H new ATOM 185 N ALA A 14 3.091 0.825 -3.781 1.00 0.00 N ATOM 186 CA ALA A 14 3.990 0.321 -4.851 1.00 0.00 C ATOM 187 C ALA A 14 3.236 -0.167 -6.114 1.00 0.00 C ATOM 188 O ALA A 14 2.174 -0.789 -6.095 1.00 0.00 O ATOM 189 CB ALA A 14 4.850 -0.811 -4.261 1.00 0.00 C ATOM 190 OXT ALA A 14 3.896 0.171 -7.266 1.00 0.00 O ATOM 0 H ALA A 14 2.979 0.178 -3.001 1.00 0.00 H new ATOM 0 HA ALA A 14 4.612 1.151 -5.188 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.519 -1.198 -5.029 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.438 -0.425 -3.428 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.202 -1.613 -3.907 1.00 0.00 H new TER 197 ALA A 14