USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 hydrogens (9 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 BCX H2 : A 5 BCX N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 BCX H : A 5 BCX 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -5.834 6.331 4.328 1.00 0.00 C HETATM 2 O ACE A 1 -6.075 6.777 3.205 1.00 0.00 O HETATM 3 CH3 ACE A 1 -6.278 7.090 5.575 1.00 0.00 C HETATM 0 H1 ACE A 1 -6.953 6.465 6.160 1.00 0.00 H new HETATM 0 H2 ACE A 1 -5.405 7.344 6.177 1.00 0.00 H new HETATM 0 H3 ACE A 1 -6.793 8.004 5.280 1.00 0.00 H new ATOM 7 N ILE A 2 -5.178 5.186 4.558 1.00 0.00 N ATOM 8 CA ILE A 2 -4.670 4.304 3.470 1.00 0.00 C ATOM 9 C ILE A 2 -4.847 2.835 3.938 1.00 0.00 C ATOM 10 O ILE A 2 -4.098 2.326 4.779 1.00 0.00 O ATOM 11 CB ILE A 2 -3.239 4.679 2.958 1.00 0.00 C ATOM 12 CG1 ILE A 2 -2.712 3.806 1.778 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.136 4.761 4.047 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.585 3.765 0.514 1.00 0.00 C ATOM 0 H ILE A 2 -4.979 4.836 5.495 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.259 4.452 2.565 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.421 5.689 2.590 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.724 4.171 1.499 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.585 2.785 2.139 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.186 5.027 3.583 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.406 5.519 4.782 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.040 3.794 4.541 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.114 3.127 -0.233 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.568 3.366 0.764 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.693 4.773 0.114 1.00 0.00 H new ATOM 26 N TRP A 3 -5.857 2.173 3.357 1.00 0.00 N ATOM 27 CA TRP A 3 -6.209 0.768 3.660 1.00 0.00 C ATOM 28 C TRP A 3 -5.771 -0.108 2.451 1.00 0.00 C ATOM 29 O TRP A 3 -6.562 -0.410 1.552 1.00 0.00 O ATOM 30 CB TRP A 3 -7.720 0.675 4.016 1.00 0.00 C ATOM 31 CG TRP A 3 -8.107 1.276 5.382 1.00 0.00 C ATOM 32 CD1 TRP A 3 -8.171 2.656 5.702 1.00 0.00 C ATOM 33 CD2 TRP A 3 -8.423 0.613 6.557 1.00 0.00 C ATOM 34 NE1 TRP A 3 -8.524 2.866 7.048 1.00 0.00 N ATOM 35 CE2 TRP A 3 -8.673 1.587 7.559 1.00 0.00 C ATOM 36 CE3 TRP A 3 -8.499 -0.769 6.868 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -9.005 1.184 8.875 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -8.831 -1.142 8.172 1.00 0.00 C ATOM 39 CH2 TRP A 3 -9.081 -0.181 9.159 1.00 0.00 C ATOM 0 H TRP A 3 -6.463 2.598 2.655 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.683 0.388 4.536 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.293 1.181 3.238 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.018 -0.373 4.000 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -7.973 3.450 4.998 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -8.643 3.754 7.535 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.304 -1.516 6.113 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.196 1.918 9.644 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.896 -2.190 8.424 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -9.337 -0.501 10.158 1.00 0.00 H new ATOM 50 N GLY A 4 -4.484 -0.495 2.453 1.00 0.00 N ATOM 51 CA GLY A 4 -3.878 -1.310 1.379 1.00 0.00 C ATOM 52 C GLY A 4 -2.416 -0.877 1.185 1.00 0.00 C ATOM 53 O GLY A 4 -2.155 0.101 0.478 1.00 0.00 O ATOM 0 H GLY A 4 -3.832 -0.253 3.199 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.926 -2.368 1.637 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.435 -1.183 0.450 1.00 0.00 H new HETATM 57 N BCX A 5 -1.478 -1.604 1.817 1.00 0.00 N HETATM 58 CC BCX A 5 0.729 -2.464 1.085 1.00 0.00 C HETATM 59 CA BCX A 5 -0.030 -1.299 1.730 1.00 0.00 C HETATM 60 C BCX A 5 2.113 -2.052 0.538 1.00 0.00 C HETATM 61 O BCX A 5 2.242 -1.085 -0.212 1.00 0.00 O HETATM 62 CB BCX A 5 0.492 -0.919 3.135 1.00 0.00 C HETATM 63 SG BCX A 5 -0.275 0.632 3.651 1.00 0.00 S HETATM 0 HC2 BCX A 5 0.130 -2.875 0.272 1.00 0.00 H new HETATM 0 HC1 BCX A 5 0.857 -3.259 1.820 1.00 0.00 H new HETATM 0 HBA BCX A 5 0.259 -1.709 3.849 1.00 0.00 H new HETATM 0 HB BCX A 5 1.577 -0.814 3.117 1.00 0.00 H new HETATM 0 HA BCX A 5 0.142 -0.442 1.079 1.00 0.00 H new ATOM 70 N SER A 6 3.094 -2.916 0.789 1.00 0.00 N ATOM 71 CA SER A 6 4.254 -3.081 -0.135 1.00 0.00 C ATOM 72 C SER A 6 3.802 -3.942 -1.356 1.00 0.00 C ATOM 73 O SER A 6 3.961 -5.167 -1.386 1.00 0.00 O ATOM 74 CB SER A 6 5.444 -3.642 0.674 1.00 0.00 C ATOM 75 OG SER A 6 6.590 -3.799 -0.155 1.00 0.00 O ATOM 0 H SER A 6 3.125 -3.516 1.613 1.00 0.00 H new ATOM 0 HA SER A 6 4.601 -2.138 -0.558 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.677 -2.970 1.500 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.172 -4.603 1.111 1.00 0.00 H new ATOM 0 HG SER A 6 7.333 -4.154 0.377 1.00 0.00 H new ATOM 81 N GLY A 7 3.224 -3.246 -2.349 1.00 0.00 N ATOM 82 CA GLY A 7 2.654 -3.871 -3.566 1.00 0.00 C ATOM 83 C GLY A 7 1.495 -3.021 -4.143 1.00 0.00 C ATOM 84 O GLY A 7 1.496 -2.728 -5.341 1.00 0.00 O ATOM 0 H GLY A 7 3.136 -2.230 -2.335 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.434 -3.985 -4.319 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.291 -4.871 -3.328 1.00 0.00 H new ATOM 88 N LYS A 8 0.502 -2.647 -3.301 1.00 0.00 N ATOM 89 CA LYS A 8 -0.655 -1.800 -3.701 1.00 0.00 C ATOM 90 C LYS A 8 -0.176 -0.323 -3.903 1.00 0.00 C ATOM 91 O LYS A 8 -0.193 0.186 -5.027 1.00 0.00 O ATOM 92 CB LYS A 8 -1.792 -1.986 -2.640 1.00 0.00 C ATOM 93 CG LYS A 8 -3.240 -1.760 -3.141 1.00 0.00 C ATOM 94 CD LYS A 8 -3.646 -0.335 -3.576 1.00 0.00 C ATOM 95 CE LYS A 8 -3.699 0.692 -2.433 1.00 0.00 C ATOM 96 NZ LYS A 8 -4.159 2.005 -2.919 1.00 0.00 N ATOM 0 H LYS A 8 0.478 -2.924 -2.320 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.075 -2.100 -4.661 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.723 -2.997 -2.238 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.605 -1.300 -1.814 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.408 -2.427 -3.986 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.920 -2.073 -2.348 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.941 0.016 -4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.625 -0.380 -4.052 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.369 0.335 -1.651 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.711 0.793 -1.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.185 2.679 -2.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.505 2.354 -3.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.112 1.911 -3.325 1.00 0.00 H new ATOM 109 N LEU A 9 0.268 0.335 -2.815 1.00 0.00 N ATOM 110 CA LEU A 9 0.786 1.720 -2.810 1.00 0.00 C ATOM 111 C LEU A 9 1.700 1.724 -1.555 1.00 0.00 C ATOM 112 O LEU A 9 1.183 1.622 -0.436 1.00 0.00 O ATOM 113 CB LEU A 9 -0.403 2.707 -2.717 1.00 0.00 C ATOM 114 CG LEU A 9 -0.073 4.225 -2.753 1.00 0.00 C ATOM 115 CD1 LEU A 9 0.579 4.671 -4.077 1.00 0.00 C ATOM 116 CD2 LEU A 9 -1.341 5.057 -2.496 1.00 0.00 C ATOM 0 H LEU A 9 0.277 -0.092 -1.889 1.00 0.00 H new ATOM 0 HA LEU A 9 1.332 2.026 -3.702 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.086 2.491 -3.538 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.941 2.501 -1.792 1.00 0.00 H new ATOM 0 HG LEU A 9 0.655 4.399 -1.960 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.785 5.741 -4.039 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.512 4.127 -4.224 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.098 4.461 -4.905 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.092 6.118 -2.525 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.082 4.837 -3.264 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.748 4.806 -1.517 1.00 0.00 H new ATOM 128 N ILE A 10 3.035 1.837 -1.732 1.00 0.00 N ATOM 129 CA ILE A 10 4.036 1.797 -0.611 1.00 0.00 C ATOM 130 C ILE A 10 3.698 2.678 0.641 1.00 0.00 C ATOM 131 O ILE A 10 3.828 3.906 0.628 1.00 0.00 O ATOM 132 CB ILE A 10 5.528 1.926 -1.109 1.00 0.00 C ATOM 133 CG1 ILE A 10 6.613 1.639 -0.027 1.00 0.00 C ATOM 134 CG2 ILE A 10 5.841 3.275 -1.803 1.00 0.00 C ATOM 135 CD1 ILE A 10 6.651 0.190 0.486 1.00 0.00 C ATOM 0 H ILE A 10 3.462 1.959 -2.650 1.00 0.00 H new ATOM 0 HA ILE A 10 3.940 0.786 -0.215 1.00 0.00 H new ATOM 0 HB ILE A 10 5.590 1.128 -1.849 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.591 1.888 -0.439 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.445 2.304 0.820 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.885 3.289 -2.117 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.198 3.393 -2.675 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.661 4.093 -1.106 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.437 0.089 1.234 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.690 -0.063 0.933 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.853 -0.485 -0.345 1.00 0.00 H new ATOM 147 N CYS A 11 3.241 1.989 1.703 1.00 0.00 N ATOM 148 CA CYS A 11 2.860 2.613 2.993 1.00 0.00 C ATOM 149 C CYS A 11 3.087 1.657 4.205 1.00 0.00 C ATOM 150 O CYS A 11 2.170 1.382 4.984 1.00 0.00 O ATOM 151 CB CYS A 11 1.436 3.213 2.893 1.00 0.00 C ATOM 152 SG CYS A 11 0.157 2.066 2.320 1.00 0.00 S ATOM 0 H CYS A 11 3.123 0.976 1.694 1.00 0.00 H new ATOM 0 HA CYS A 11 3.529 3.449 3.197 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.149 3.592 3.874 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.465 4.067 2.217 1.00 0.00 H new ATOM 157 N THR A 12 4.340 1.192 4.398 1.00 0.00 N ATOM 158 CA THR A 12 4.715 0.279 5.523 1.00 0.00 C ATOM 159 C THR A 12 4.628 0.934 6.939 1.00 0.00 C ATOM 160 O THR A 12 3.987 0.381 7.836 1.00 0.00 O ATOM 161 CB THR A 12 6.094 -0.418 5.290 1.00 0.00 C ATOM 162 OG1 THR A 12 7.129 0.544 5.076 1.00 0.00 O ATOM 163 CG2 THR A 12 6.113 -1.421 4.124 1.00 0.00 C ATOM 0 H THR A 12 5.122 1.431 3.788 1.00 0.00 H new ATOM 0 HA THR A 12 3.949 -0.496 5.516 1.00 0.00 H new ATOM 0 HB THR A 12 6.270 -0.982 6.206 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.981 0.081 4.935 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.108 -1.856 4.035 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.387 -2.212 4.312 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.858 -0.907 3.197 1.00 0.00 H new ATOM 171 N THR A 13 5.282 2.094 7.113 1.00 0.00 N ATOM 172 CA THR A 13 5.292 2.872 8.383 1.00 0.00 C ATOM 173 C THR A 13 4.276 4.059 8.280 1.00 0.00 C ATOM 174 O THR A 13 3.367 4.117 9.114 1.00 0.00 O ATOM 175 CB THR A 13 6.749 3.246 8.809 1.00 0.00 C ATOM 176 OG1 THR A 13 7.532 2.063 8.947 1.00 0.00 O ATOM 177 CG2 THR A 13 6.841 3.990 10.153 1.00 0.00 C ATOM 0 H THR A 13 5.829 2.532 6.371 1.00 0.00 H new ATOM 0 HA THR A 13 4.937 2.262 9.213 1.00 0.00 H new ATOM 0 HB THR A 13 7.113 3.907 8.022 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.444 2.304 9.212 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.885 4.212 10.375 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.276 4.920 10.093 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.427 3.365 10.944 1.00 0.00 H new ATOM 185 N ALA A 14 4.407 4.988 7.301 1.00 0.00 N ATOM 186 CA ALA A 14 3.472 6.128 7.136 1.00 0.00 C ATOM 187 C ALA A 14 2.442 5.793 6.034 1.00 0.00 C ATOM 188 O ALA A 14 2.706 5.749 4.831 1.00 0.00 O ATOM 189 CB ALA A 14 4.284 7.394 6.808 1.00 0.00 C ATOM 190 OXT ALA A 14 1.198 5.534 6.549 1.00 0.00 O ATOM 0 H ALA A 14 5.157 4.969 6.610 1.00 0.00 H new ATOM 0 HA ALA A 14 2.918 6.312 8.056 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.607 8.239 6.684 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.979 7.602 7.622 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.843 7.239 5.885 1.00 0.00 H new TER 197 ALA A 14