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 36:sc= 0.269 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.067 -6.288 -1.685 1.00 0.00 C HETATM 2 O ACE A 1 0.032 -5.095 -1.375 1.00 0.00 O HETATM 3 CH3 ACE A 1 1.227 -7.167 -1.233 1.00 0.00 C HETATM 0 H1 ACE A 1 0.847 -7.985 -0.622 1.00 0.00 H new HETATM 0 H2 ACE A 1 1.737 -7.573 -2.106 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.928 -6.572 -0.647 1.00 0.00 H new ATOM 7 N ILE A 2 -0.881 -6.906 -2.406 1.00 0.00 N ATOM 8 CA ILE A 2 -2.089 -6.216 -2.933 1.00 0.00 C ATOM 9 C ILE A 2 -3.267 -6.426 -1.927 1.00 0.00 C ATOM 10 O ILE A 2 -3.926 -7.467 -1.865 1.00 0.00 O ATOM 11 CB ILE A 2 -2.409 -6.581 -4.419 1.00 0.00 C ATOM 12 CG1 ILE A 2 -2.778 -8.067 -4.720 1.00 0.00 C ATOM 13 CG2 ILE A 2 -1.321 -6.069 -5.396 1.00 0.00 C ATOM 14 CD1 ILE A 2 -4.283 -8.289 -4.931 1.00 0.00 C ATOM 0 H ILE A 2 -0.840 -7.897 -2.645 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.901 -5.144 -2.994 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.340 -6.042 -4.595 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.241 -8.394 -5.611 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.438 -8.693 -3.895 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.588 -6.347 -6.416 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.248 -4.984 -5.323 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.361 -6.516 -5.138 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.470 -9.343 -5.136 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.824 -7.992 -4.032 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.625 -7.689 -5.775 1.00 0.00 H new ATOM 26 N TRP A 3 -3.469 -5.389 -1.111 1.00 0.00 N ATOM 27 CA TRP A 3 -4.490 -5.317 -0.028 1.00 0.00 C ATOM 28 C TRP A 3 -4.752 -3.890 0.564 1.00 0.00 C ATOM 29 O TRP A 3 -5.862 -3.602 1.019 1.00 0.00 O ATOM 30 CB TRP A 3 -4.178 -6.323 1.125 1.00 0.00 C ATOM 31 CG TRP A 3 -2.807 -6.201 1.822 1.00 0.00 C ATOM 32 CD1 TRP A 3 -1.616 -6.800 1.364 1.00 0.00 C ATOM 33 CD2 TRP A 3 -2.441 -5.443 2.922 1.00 0.00 C ATOM 34 NE1 TRP A 3 -0.506 -6.428 2.144 1.00 0.00 N ATOM 35 CE2 TRP A 3 -1.041 -5.582 3.103 1.00 0.00 C ATOM 36 CE3 TRP A 3 -3.193 -4.590 3.771 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -0.384 -4.869 4.134 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -2.523 -3.898 4.782 1.00 0.00 C ATOM 39 CH2 TRP A 3 -1.141 -4.037 4.962 1.00 0.00 C ATOM 0 H TRP A 3 -2.912 -4.537 -1.177 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.416 -5.598 -0.530 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.953 -6.216 1.884 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.263 -7.333 0.723 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.562 -7.465 0.515 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.466 -6.714 2.030 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.259 -4.479 3.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.682 -4.966 4.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.080 -3.244 5.437 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.652 -3.491 5.755 1.00 0.00 H new ATOM 50 N GLY A 4 -3.724 -3.035 0.583 1.00 0.00 N ATOM 51 CA GLY A 4 -3.771 -1.670 1.150 1.00 0.00 C ATOM 52 C GLY A 4 -2.346 -1.085 1.061 1.00 0.00 C ATOM 53 O GLY A 4 -2.130 -0.106 0.344 1.00 0.00 O ATOM 0 H GLY A 4 -2.810 -3.273 0.196 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.476 -1.049 0.598 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.112 -1.696 2.185 1.00 0.00 H new HETATM 57 N BCX A 5 -1.396 -1.690 1.805 1.00 0.00 N HETATM 58 CC BCX A 5 0.801 -2.473 1.132 1.00 0.00 C HETATM 59 CA BCX A 5 0.031 -1.302 1.765 1.00 0.00 C HETATM 60 C BCX A 5 2.161 -2.068 0.534 1.00 0.00 C HETATM 61 O BCX A 5 2.264 -1.115 -0.237 1.00 0.00 O HETATM 62 CB BCX A 5 0.546 -0.914 3.167 1.00 0.00 C HETATM 63 SG BCX A 5 -0.238 0.630 3.681 1.00 0.00 S HETATM 0 HC2 BCX A 5 0.188 -2.918 0.349 1.00 0.00 H new HETATM 0 HC1 BCX A 5 0.961 -3.242 1.888 1.00 0.00 H new HETATM 0 HBA BCX A 5 0.321 -1.705 3.882 1.00 0.00 H new HETATM 0 HB BCX A 5 1.630 -0.798 3.150 1.00 0.00 H new HETATM 0 HA BCX A 5 0.182 -0.409 1.159 1.00 0.00 H new ATOM 70 N SER A 6 3.145 -2.932 0.762 1.00 0.00 N ATOM 71 CA SER A 6 4.282 -3.105 -0.189 1.00 0.00 C ATOM 72 C SER A 6 3.803 -3.984 -1.387 1.00 0.00 C ATOM 73 O SER A 6 3.956 -5.209 -1.406 1.00 0.00 O ATOM 74 CB SER A 6 5.493 -3.645 0.601 1.00 0.00 C ATOM 75 OG SER A 6 6.621 -3.800 -0.251 1.00 0.00 O ATOM 0 H SER A 6 3.195 -3.529 1.587 1.00 0.00 H new ATOM 0 HA SER A 6 4.616 -2.169 -0.637 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.737 -2.962 1.414 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.239 -4.603 1.055 1.00 0.00 H new ATOM 0 HG SER A 6 7.379 -4.142 0.268 1.00 0.00 H new ATOM 81 N GLY A 7 3.204 -3.299 -2.375 1.00 0.00 N ATOM 82 CA GLY A 7 2.607 -3.932 -3.576 1.00 0.00 C ATOM 83 C GLY A 7 1.466 -3.058 -4.154 1.00 0.00 C ATOM 84 O GLY A 7 1.460 -2.777 -5.355 1.00 0.00 O ATOM 0 H GLY A 7 3.117 -2.283 -2.368 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.376 -4.080 -4.334 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.220 -4.918 -3.318 1.00 0.00 H new ATOM 88 N LYS A 8 0.496 -2.649 -3.305 1.00 0.00 N ATOM 89 CA LYS A 8 -0.640 -1.773 -3.691 1.00 0.00 C ATOM 90 C LYS A 8 -0.141 -0.303 -3.903 1.00 0.00 C ATOM 91 O LYS A 8 -0.134 0.199 -5.030 1.00 0.00 O ATOM 92 CB LYS A 8 -1.728 -1.917 -2.576 1.00 0.00 C ATOM 93 CG LYS A 8 -3.069 -1.181 -2.822 1.00 0.00 C ATOM 94 CD LYS A 8 -3.936 -1.676 -4.000 1.00 0.00 C ATOM 95 CE LYS A 8 -4.548 -3.072 -3.790 1.00 0.00 C ATOM 96 NZ LYS A 8 -5.404 -3.459 -4.925 1.00 0.00 N ATOM 0 H LYS A 8 0.477 -2.919 -2.322 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.081 -2.065 -4.644 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.940 -2.978 -2.441 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.306 -1.554 -1.639 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.664 -1.249 -1.912 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.851 -0.125 -2.982 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.741 -0.961 -4.170 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.327 -1.691 -4.904 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.751 -3.806 -3.666 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.134 -3.080 -2.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.802 -4.405 -4.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.178 -2.771 -5.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.838 -3.475 -5.797 1.00 0.00 H new ATOM 109 N LEU A 9 0.281 0.354 -2.807 1.00 0.00 N ATOM 110 CA LEU A 9 0.791 1.739 -2.778 1.00 0.00 C ATOM 111 C LEU A 9 1.713 1.704 -1.529 1.00 0.00 C ATOM 112 O LEU A 9 1.206 1.548 -0.411 1.00 0.00 O ATOM 113 CB LEU A 9 -0.425 2.691 -2.638 1.00 0.00 C ATOM 114 CG LEU A 9 -0.169 4.218 -2.782 1.00 0.00 C ATOM 115 CD1 LEU A 9 -1.502 4.961 -3.006 1.00 0.00 C ATOM 116 CD2 LEU A 9 0.562 4.848 -1.578 1.00 0.00 C ATOM 0 H LEU A 9 0.276 -0.080 -1.884 1.00 0.00 H new ATOM 0 HA LEU A 9 1.330 2.088 -3.659 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.164 2.403 -3.386 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.876 2.517 -1.661 1.00 0.00 H new ATOM 0 HG LEU A 9 0.489 4.327 -3.644 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.311 6.029 -3.105 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.976 4.591 -3.915 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.162 4.788 -2.156 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.703 5.914 -1.755 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.033 4.706 -0.676 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.533 4.370 -1.451 1.00 0.00 H new ATOM 128 N ILE A 10 3.042 1.854 -1.707 1.00 0.00 N ATOM 129 CA ILE A 10 4.045 1.788 -0.588 1.00 0.00 C ATOM 130 C ILE A 10 3.720 2.691 0.652 1.00 0.00 C ATOM 131 O ILE A 10 3.898 3.912 0.638 1.00 0.00 O ATOM 132 CB ILE A 10 5.536 1.870 -1.091 1.00 0.00 C ATOM 133 CG1 ILE A 10 6.611 1.543 -0.011 1.00 0.00 C ATOM 134 CG2 ILE A 10 5.892 3.212 -1.780 1.00 0.00 C ATOM 135 CD1 ILE A 10 6.601 0.094 0.508 1.00 0.00 C ATOM 0 H ILE A 10 3.463 2.024 -2.620 1.00 0.00 H new ATOM 0 HA ILE A 10 3.937 0.783 -0.181 1.00 0.00 H new ATOM 0 HB ILE A 10 5.571 1.076 -1.837 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.596 1.756 -0.426 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.469 2.216 0.835 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.934 3.192 -2.098 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.250 3.357 -2.649 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.743 4.032 -1.078 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.385 -0.031 1.254 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.633 -0.124 0.959 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.778 -0.591 -0.321 1.00 0.00 H new ATOM 147 N CYS A 11 3.219 2.024 1.709 1.00 0.00 N ATOM 148 CA CYS A 11 2.835 2.661 2.994 1.00 0.00 C ATOM 149 C CYS A 11 3.039 1.722 4.225 1.00 0.00 C ATOM 150 O CYS A 11 2.142 1.558 5.059 1.00 0.00 O ATOM 151 CB CYS A 11 1.408 3.251 2.865 1.00 0.00 C ATOM 152 SG CYS A 11 0.132 2.074 2.336 1.00 0.00 S ATOM 0 H CYS A 11 3.066 1.016 1.700 1.00 0.00 H new ATOM 0 HA CYS A 11 3.513 3.489 3.199 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.117 3.670 3.828 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.436 4.076 2.154 1.00 0.00 H new ATOM 157 N THR A 12 4.254 1.154 4.380 1.00 0.00 N ATOM 158 CA THR A 12 4.600 0.235 5.493 1.00 0.00 C ATOM 159 C THR A 12 5.313 1.028 6.623 1.00 0.00 C ATOM 160 O THR A 12 6.440 1.501 6.444 1.00 0.00 O ATOM 161 CB THR A 12 5.450 -0.981 5.014 1.00 0.00 C ATOM 162 OG1 THR A 12 6.658 -0.555 4.387 1.00 0.00 O ATOM 163 CG2 THR A 12 4.713 -1.937 4.059 1.00 0.00 C ATOM 0 H THR A 12 5.028 1.319 3.736 1.00 0.00 H new ATOM 0 HA THR A 12 3.675 -0.184 5.889 1.00 0.00 H new ATOM 0 HB THR A 12 5.665 -1.536 5.927 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.993 0.249 4.835 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.378 -2.753 3.776 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.833 -2.342 4.558 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.406 -1.393 3.166 1.00 0.00 H new ATOM 171 N THR A 13 4.633 1.176 7.773 1.00 0.00 N ATOM 172 CA THR A 13 5.177 1.898 8.953 1.00 0.00 C ATOM 173 C THR A 13 4.707 1.095 10.198 1.00 0.00 C ATOM 174 O THR A 13 3.514 0.968 10.497 1.00 0.00 O ATOM 175 CB THR A 13 4.722 3.380 9.040 1.00 0.00 C ATOM 176 OG1 THR A 13 4.857 4.040 7.783 1.00 0.00 O ATOM 177 CG2 THR A 13 5.486 4.226 10.074 1.00 0.00 C ATOM 0 H THR A 13 3.695 0.803 7.918 1.00 0.00 H new ATOM 0 HA THR A 13 6.263 1.952 8.882 1.00 0.00 H new ATOM 0 HB THR A 13 3.680 3.312 9.353 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.562 4.970 7.869 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.101 5.246 10.065 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.352 3.796 11.067 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.547 4.236 9.824 1.00 0.00 H new ATOM 185 N ALA A 14 5.703 0.582 10.916 1.00 0.00 N ATOM 186 CA ALA A 14 5.507 -0.224 12.147 1.00 0.00 C ATOM 187 C ALA A 14 5.350 0.656 13.410 1.00 0.00 C ATOM 188 O ALA A 14 4.355 0.614 14.132 1.00 0.00 O ATOM 189 CB ALA A 14 6.671 -1.223 12.281 1.00 0.00 C ATOM 190 OXT ALA A 14 6.429 1.479 13.634 1.00 0.00 O ATOM 0 H ALA A 14 6.684 0.708 10.668 1.00 0.00 H new ATOM 0 HA ALA A 14 4.571 -0.775 12.059 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.536 -1.820 13.183 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.689 -1.879 11.411 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.613 -0.678 12.344 1.00 0.00 H new TER 197 ALA A 14