USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 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 45:sc= 0.311 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.092 5.230 1.691 1.00 0.00 C HETATM 2 O ACE A 1 0.101 4.037 1.453 1.00 0.00 O HETATM 3 CH3 ACE A 1 0.425 6.308 0.743 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.413 6.895 0.368 1.00 0.00 H new HETATM 0 H2 ACE A 1 1.116 6.961 1.277 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.943 5.839 -0.094 1.00 0.00 H new ATOM 7 N ILE A 2 -0.779 5.679 2.750 1.00 0.00 N ATOM 8 CA ILE A 2 -1.351 4.777 3.799 1.00 0.00 C ATOM 9 C ILE A 2 -2.833 4.338 3.520 1.00 0.00 C ATOM 10 O ILE A 2 -3.744 4.598 4.312 1.00 0.00 O ATOM 11 CB ILE A 2 -1.101 5.368 5.239 1.00 0.00 C ATOM 12 CG1 ILE A 2 -1.401 6.880 5.501 1.00 0.00 C ATOM 13 CG2 ILE A 2 0.343 5.081 5.721 1.00 0.00 C ATOM 14 CD1 ILE A 2 -2.842 7.353 5.270 1.00 0.00 C ATOM 0 H ILE A 2 -0.962 6.668 2.917 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.807 3.834 3.752 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.863 4.835 5.808 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.132 7.105 6.533 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.744 7.471 4.864 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.484 5.501 6.717 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.508 4.004 5.755 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.054 5.536 5.031 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.914 8.419 5.487 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.122 7.174 4.232 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.515 6.802 5.927 1.00 0.00 H new ATOM 26 N TRP A 3 -3.057 3.627 2.398 1.00 0.00 N ATOM 27 CA TRP A 3 -4.396 3.125 1.984 1.00 0.00 C ATOM 28 C TRP A 3 -4.162 1.824 1.163 1.00 0.00 C ATOM 29 O TRP A 3 -4.020 1.869 -0.064 1.00 0.00 O ATOM 30 CB TRP A 3 -5.220 4.176 1.178 1.00 0.00 C ATOM 31 CG TRP A 3 -5.693 5.411 1.955 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.069 6.677 1.947 1.00 0.00 C ATOM 33 CD2 TRP A 3 -6.749 5.522 2.841 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.720 7.585 2.803 1.00 0.00 N ATOM 35 CE2 TRP A 3 -6.753 6.844 3.354 1.00 0.00 C ATOM 36 CE3 TRP A 3 -7.705 4.575 3.290 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -7.716 7.229 4.318 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -8.647 4.978 4.238 1.00 0.00 C ATOM 39 CH2 TRP A 3 -8.653 6.285 4.744 1.00 0.00 C ATOM 0 H TRP A 3 -2.314 3.380 1.745 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.999 2.923 2.869 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.615 4.513 0.336 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.096 3.678 0.762 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.198 6.919 1.356 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.486 8.562 2.977 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -7.704 3.565 2.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -7.726 8.233 4.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -9.384 4.270 4.588 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -9.395 6.567 5.476 1.00 0.00 H new ATOM 50 N GLY A 4 -4.112 0.659 1.847 1.00 0.00 N ATOM 51 CA GLY A 4 -3.864 -0.651 1.185 1.00 0.00 C ATOM 52 C GLY A 4 -2.383 -0.777 0.775 1.00 0.00 C ATOM 53 O GLY A 4 -2.037 -0.384 -0.341 1.00 0.00 O ATOM 0 H GLY A 4 -4.239 0.595 2.857 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.131 -1.463 1.861 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.500 -0.747 0.305 1.00 0.00 H new HETATM 57 N BCX A 5 -1.533 -1.328 1.659 1.00 0.00 N HETATM 58 CC BCX A 5 0.471 -2.809 1.040 1.00 0.00 C HETATM 59 CA BCX A 5 -0.077 -1.428 1.404 1.00 0.00 C HETATM 60 C BCX A 5 1.934 -2.726 0.512 1.00 0.00 C HETATM 61 O BCX A 5 2.469 -1.658 0.188 1.00 0.00 O HETATM 62 CB BCX A 5 0.627 -0.863 2.660 1.00 0.00 C HETATM 63 SG BCX A 5 0.320 0.909 2.786 1.00 0.00 S HETATM 0 HC2 BCX A 5 -0.165 -3.265 0.281 1.00 0.00 H new HETATM 0 HC1 BCX A 5 0.436 -3.457 1.916 1.00 0.00 H new HETATM 0 HBA BCX A 5 0.260 -1.369 3.553 1.00 0.00 H new HETATM 0 HB BCX A 5 1.699 -1.053 2.604 1.00 0.00 H new HETATM 0 HA BCX A 5 0.129 -0.857 0.498 1.00 0.00 H new HETATM 0 H2 BCX A 5 -1.871 -0.940 2.539 1.00 0.00 H new ATOM 70 N SER A 6 2.541 -3.893 0.371 1.00 0.00 N ATOM 71 CA SER A 6 3.861 -4.034 -0.304 1.00 0.00 C ATOM 72 C SER A 6 3.602 -4.489 -1.766 1.00 0.00 C ATOM 73 O SER A 6 3.659 -5.679 -2.093 1.00 0.00 O ATOM 74 CB SER A 6 4.722 -4.958 0.582 1.00 0.00 C ATOM 75 OG SER A 6 6.005 -5.177 0.005 1.00 0.00 O ATOM 0 H SER A 6 2.153 -4.773 0.711 1.00 0.00 H new ATOM 0 HA SER A 6 4.434 -3.112 -0.404 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.836 -4.514 1.571 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.214 -5.913 0.718 1.00 0.00 H new ATOM 0 HG SER A 6 6.530 -5.764 0.588 1.00 0.00 H new ATOM 81 N GLY A 7 3.316 -3.496 -2.630 1.00 0.00 N ATOM 82 CA GLY A 7 2.977 -3.737 -4.056 1.00 0.00 C ATOM 83 C GLY A 7 1.822 -2.823 -4.535 1.00 0.00 C ATOM 84 O GLY A 7 1.912 -2.236 -5.614 1.00 0.00 O ATOM 0 H GLY A 7 3.312 -2.510 -2.368 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.858 -3.563 -4.674 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.694 -4.781 -4.191 1.00 0.00 H new ATOM 88 N LYS A 8 0.735 -2.730 -3.738 1.00 0.00 N ATOM 89 CA LYS A 8 -0.445 -1.882 -4.023 1.00 0.00 C ATOM 90 C LYS A 8 -0.100 -0.365 -3.895 1.00 0.00 C ATOM 91 O LYS A 8 -0.127 0.351 -4.900 1.00 0.00 O ATOM 92 CB LYS A 8 -1.576 -2.359 -3.061 1.00 0.00 C ATOM 93 CG LYS A 8 -2.966 -1.748 -3.348 1.00 0.00 C ATOM 94 CD LYS A 8 -4.078 -2.361 -2.475 1.00 0.00 C ATOM 95 CE LYS A 8 -5.426 -1.638 -2.647 1.00 0.00 C ATOM 96 NZ LYS A 8 -6.471 -2.253 -1.809 1.00 0.00 N ATOM 0 H LYS A 8 0.651 -3.250 -2.865 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.783 -1.990 -5.054 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.652 -3.445 -3.121 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.291 -2.115 -2.038 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.927 -0.672 -3.177 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.213 -1.895 -4.399 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.198 -3.414 -2.731 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.778 -2.320 -1.428 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.315 -0.587 -2.381 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.729 -1.671 -3.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.368 -1.745 -1.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.592 -3.250 -2.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.191 -2.199 -0.809 1.00 0.00 H new ATOM 109 N LEU A 9 0.236 0.103 -2.675 1.00 0.00 N ATOM 110 CA LEU A 9 0.568 1.516 -2.401 1.00 0.00 C ATOM 111 C LEU A 9 1.470 1.527 -1.135 1.00 0.00 C ATOM 112 O LEU A 9 0.975 1.338 -0.022 1.00 0.00 O ATOM 113 CB LEU A 9 -0.770 2.269 -2.185 1.00 0.00 C ATOM 114 CG LEU A 9 -0.694 3.812 -2.029 1.00 0.00 C ATOM 115 CD1 LEU A 9 -0.294 4.527 -3.335 1.00 0.00 C ATOM 116 CD2 LEU A 9 -2.033 4.370 -1.513 1.00 0.00 C ATOM 0 H LEU A 9 0.285 -0.492 -1.848 1.00 0.00 H new ATOM 0 HA LEU A 9 1.105 2.006 -3.213 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.424 2.046 -3.028 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.248 1.862 -1.294 1.00 0.00 H new ATOM 0 HG LEU A 9 0.091 4.012 -1.300 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.257 5.603 -3.164 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.687 4.177 -3.656 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.029 4.307 -4.110 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.960 5.453 -1.410 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.826 4.125 -2.220 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.262 3.928 -0.543 1.00 0.00 H new ATOM 128 N ILE A 10 2.784 1.765 -1.299 1.00 0.00 N ATOM 129 CA ILE A 10 3.777 1.807 -0.169 1.00 0.00 C ATOM 130 C ILE A 10 3.344 2.774 0.994 1.00 0.00 C ATOM 131 O ILE A 10 2.998 3.932 0.736 1.00 0.00 O ATOM 132 CB ILE A 10 5.233 2.106 -0.717 1.00 0.00 C ATOM 133 CG1 ILE A 10 6.377 2.035 0.339 1.00 0.00 C ATOM 134 CG2 ILE A 10 5.357 3.462 -1.468 1.00 0.00 C ATOM 135 CD1 ILE A 10 6.741 0.624 0.820 1.00 0.00 C ATOM 0 H ILE A 10 3.204 1.936 -2.213 1.00 0.00 H new ATOM 0 HA ILE A 10 3.797 0.817 0.287 1.00 0.00 H new ATOM 0 HB ILE A 10 5.369 1.281 -1.416 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.269 2.498 -0.084 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.088 2.632 1.204 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.383 3.595 -1.813 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.683 3.467 -2.325 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.093 4.277 -0.794 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.546 0.686 1.552 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.868 0.160 1.279 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.067 0.023 -0.029 1.00 0.00 H new ATOM 147 N CYS A 11 3.366 2.282 2.253 1.00 0.00 N ATOM 148 CA CYS A 11 2.983 3.067 3.460 1.00 0.00 C ATOM 149 C CYS A 11 4.070 4.110 3.899 1.00 0.00 C ATOM 150 O CYS A 11 4.739 3.971 4.929 1.00 0.00 O ATOM 151 CB CYS A 11 2.629 2.066 4.596 1.00 0.00 C ATOM 152 SG CYS A 11 0.892 1.569 4.576 1.00 0.00 S ATOM 0 H CYS A 11 3.650 1.326 2.467 1.00 0.00 H new ATOM 0 HA CYS A 11 2.112 3.677 3.219 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.257 1.180 4.502 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.861 2.520 5.559 1.00 0.00 H new ATOM 157 N THR A 12 4.213 5.175 3.094 1.00 0.00 N ATOM 158 CA THR A 12 5.166 6.284 3.314 1.00 0.00 C ATOM 159 C THR A 12 4.491 7.612 2.852 1.00 0.00 C ATOM 160 O THR A 12 3.764 7.658 1.851 1.00 0.00 O ATOM 161 CB THR A 12 6.533 6.080 2.588 1.00 0.00 C ATOM 162 OG1 THR A 12 6.350 5.917 1.186 1.00 0.00 O ATOM 163 CG2 THR A 12 7.397 4.923 3.118 1.00 0.00 C ATOM 0 H THR A 12 3.656 5.295 2.248 1.00 0.00 H new ATOM 0 HA THR A 12 5.402 6.318 4.378 1.00 0.00 H new ATOM 0 HB THR A 12 7.083 6.995 2.806 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.221 5.793 0.755 1.00 0.00 H new ATOM 0 HG21 THR A 12 8.323 4.869 2.546 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.630 5.094 4.169 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.851 3.985 3.015 1.00 0.00 H new ATOM 171 N THR A 13 4.783 8.709 3.573 1.00 0.00 N ATOM 172 CA THR A 13 4.236 10.061 3.273 1.00 0.00 C ATOM 173 C THR A 13 5.098 10.737 2.163 1.00 0.00 C ATOM 174 O THR A 13 6.127 11.372 2.420 1.00 0.00 O ATOM 175 CB THR A 13 4.146 10.946 4.547 1.00 0.00 C ATOM 176 OG1 THR A 13 5.421 11.054 5.177 1.00 0.00 O ATOM 177 CG2 THR A 13 3.117 10.481 5.593 1.00 0.00 C ATOM 0 H THR A 13 5.404 8.692 4.382 1.00 0.00 H new ATOM 0 HA THR A 13 3.216 9.949 2.907 1.00 0.00 H new ATOM 0 HB THR A 13 3.802 11.913 4.181 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.107 11.228 4.499 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.130 11.162 6.444 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.122 10.475 5.147 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.370 9.476 5.930 1.00 0.00 H new ATOM 185 N ALA A 14 4.639 10.546 0.923 1.00 0.00 N ATOM 186 CA ALA A 14 5.295 11.085 -0.293 1.00 0.00 C ATOM 187 C ALA A 14 4.226 11.475 -1.336 1.00 0.00 C ATOM 188 O ALA A 14 4.026 12.638 -1.683 1.00 0.00 O ATOM 189 CB ALA A 14 6.325 10.078 -0.845 1.00 0.00 C ATOM 190 OXT ALA A 14 3.530 10.396 -1.829 1.00 0.00 O ATOM 0 H ALA A 14 3.795 10.010 0.723 1.00 0.00 H new ATOM 0 HA ALA A 14 5.848 11.989 -0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.796 10.491 -1.737 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.086 9.885 -0.089 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.822 9.145 -1.099 1.00 0.00 H new TER 197 ALA A 14