USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=4 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+ -146:sc= 0.0119 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 35:sc= 0.322 USER MOD Single : A 13 THR OG1 : rot 44:sc= 0.0356 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -3.667 -9.163 -0.890 1.00 0.00 C HETATM 2 O ACE A 1 -4.538 -9.124 -0.018 1.00 0.00 O HETATM 3 CH3 ACE A 1 -3.720 -10.216 -1.992 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.782 -9.724 -2.963 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.820 -10.830 -1.953 1.00 0.00 H new HETATM 0 H3 ACE A 1 -4.596 -10.848 -1.849 1.00 0.00 H new ATOM 7 N ILE A 2 -2.641 -8.305 -0.964 1.00 0.00 N ATOM 8 CA ILE A 2 -2.419 -7.204 0.023 1.00 0.00 C ATOM 9 C ILE A 2 -3.085 -5.878 -0.466 1.00 0.00 C ATOM 10 O ILE A 2 -2.424 -4.963 -0.962 1.00 0.00 O ATOM 11 CB ILE A 2 -0.903 -7.054 0.430 1.00 0.00 C ATOM 12 CG1 ILE A 2 0.203 -7.197 -0.666 1.00 0.00 C ATOM 13 CG2 ILE A 2 -0.549 -8.016 1.591 1.00 0.00 C ATOM 14 CD1 ILE A 2 0.170 -6.192 -1.824 1.00 0.00 C ATOM 0 H ILE A 2 -1.936 -8.342 -1.701 1.00 0.00 H new ATOM 0 HA ILE A 2 -2.921 -7.474 0.952 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.870 -5.999 0.703 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.175 -7.120 -0.178 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.136 -8.200 -1.086 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.502 -7.896 1.856 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.170 -7.786 2.457 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.729 -9.045 1.279 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.989 -6.402 -2.512 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.779 -6.278 -2.353 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.276 -5.181 -1.431 1.00 0.00 H new ATOM 26 N TRP A 3 -4.412 -5.762 -0.268 1.00 0.00 N ATOM 27 CA TRP A 3 -5.202 -4.576 -0.690 1.00 0.00 C ATOM 28 C TRP A 3 -5.145 -3.486 0.418 1.00 0.00 C ATOM 29 O TRP A 3 -5.902 -3.502 1.392 1.00 0.00 O ATOM 30 CB TRP A 3 -6.643 -5.008 -1.082 1.00 0.00 C ATOM 31 CG TRP A 3 -6.786 -5.683 -2.464 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.992 -6.735 -2.986 1.00 0.00 C ATOM 33 CD2 TRP A 3 -7.695 -5.385 -3.469 1.00 0.00 C ATOM 34 NE1 TRP A 3 -6.380 -7.095 -4.287 1.00 0.00 N ATOM 35 CE2 TRP A 3 -7.437 -6.246 -4.567 1.00 0.00 C ATOM 36 CE3 TRP A 3 -8.729 -4.414 -3.548 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -8.208 -6.141 -5.749 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -9.477 -4.331 -4.723 1.00 0.00 C ATOM 39 CH2 TRP A 3 -9.221 -5.182 -5.806 1.00 0.00 C ATOM 0 H TRP A 3 -4.971 -6.483 0.188 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.771 -4.125 -1.584 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.016 -5.695 -0.322 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.285 -4.128 -1.060 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.183 -7.205 -2.446 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.977 -7.815 -4.886 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.932 -3.755 -2.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -8.016 -6.790 -6.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -10.267 -3.598 -4.799 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -9.818 -5.095 -6.702 1.00 0.00 H new ATOM 50 N GLY A 4 -4.209 -2.548 0.224 1.00 0.00 N ATOM 51 CA GLY A 4 -3.954 -1.433 1.160 1.00 0.00 C ATOM 52 C GLY A 4 -2.492 -0.985 0.978 1.00 0.00 C ATOM 53 O GLY A 4 -2.232 0.000 0.280 1.00 0.00 O ATOM 0 H GLY A 4 -3.599 -2.537 -0.593 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.634 -0.605 0.961 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.130 -1.750 2.188 1.00 0.00 H new HETATM 57 N BCX A 5 -1.558 -1.727 1.601 1.00 0.00 N HETATM 58 CC BCX A 5 0.595 -2.628 0.822 1.00 0.00 C HETATM 59 CA BCX A 5 -0.107 -1.446 1.506 1.00 0.00 C HETATM 60 C BCX A 5 2.032 -2.317 0.347 1.00 0.00 C HETATM 61 O BCX A 5 2.282 -1.324 -0.336 1.00 0.00 O HETATM 62 CB BCX A 5 0.463 -1.127 2.905 1.00 0.00 C HETATM 63 SG BCX A 5 -0.425 0.208 3.712 1.00 0.00 S HETATM 0 HC2 BCX A 5 0.000 -2.944 -0.035 1.00 0.00 H new HETATM 0 HC1 BCX A 5 0.626 -3.469 1.515 1.00 0.00 H new HETATM 0 HBA BCX A 5 0.415 -2.021 3.527 1.00 0.00 H new HETATM 0 HB BCX A 5 1.515 -0.858 2.814 1.00 0.00 H new HETATM 0 HA BCX A 5 0.073 -0.564 0.891 1.00 0.00 H new ATOM 70 N SER A 6 2.917 -3.286 0.574 1.00 0.00 N ATOM 71 CA SER A 6 4.108 -3.495 -0.298 1.00 0.00 C ATOM 72 C SER A 6 3.658 -4.216 -1.605 1.00 0.00 C ATOM 73 O SER A 6 3.650 -5.448 -1.700 1.00 0.00 O ATOM 74 CB SER A 6 5.204 -4.230 0.507 1.00 0.00 C ATOM 75 OG SER A 6 6.388 -4.384 -0.269 1.00 0.00 O ATOM 0 H SER A 6 2.846 -3.946 1.349 1.00 0.00 H new ATOM 0 HA SER A 6 4.555 -2.552 -0.614 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.430 -3.671 1.415 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.838 -5.209 0.817 1.00 0.00 H new ATOM 0 HG SER A 6 7.068 -4.850 0.261 1.00 0.00 H new ATOM 81 N GLY A 7 3.271 -3.395 -2.594 1.00 0.00 N ATOM 82 CA GLY A 7 2.742 -3.875 -3.893 1.00 0.00 C ATOM 83 C GLY A 7 1.591 -2.971 -4.393 1.00 0.00 C ATOM 84 O GLY A 7 1.622 -2.525 -5.543 1.00 0.00 O ATOM 0 H GLY A 7 3.314 -2.378 -2.522 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.543 -3.891 -4.632 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.385 -4.899 -3.788 1.00 0.00 H new ATOM 88 N LYS A 8 0.574 -2.720 -3.538 1.00 0.00 N ATOM 89 CA LYS A 8 -0.581 -1.843 -3.859 1.00 0.00 C ATOM 90 C LYS A 8 -0.146 -0.341 -3.882 1.00 0.00 C ATOM 91 O LYS A 8 -0.189 0.297 -4.937 1.00 0.00 O ATOM 92 CB LYS A 8 -1.720 -2.147 -2.835 1.00 0.00 C ATOM 93 CG LYS A 8 -3.134 -1.684 -3.255 1.00 0.00 C ATOM 94 CD LYS A 8 -3.803 -2.589 -4.311 1.00 0.00 C ATOM 95 CE LYS A 8 -5.257 -2.181 -4.607 1.00 0.00 C ATOM 96 NZ LYS A 8 -5.840 -3.037 -5.656 1.00 0.00 N ATOM 0 H LYS A 8 0.529 -3.121 -2.601 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.962 -2.048 -4.860 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.747 -3.222 -2.656 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.468 -1.673 -1.887 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.770 -1.644 -2.370 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.071 -0.669 -3.648 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.224 -2.552 -5.234 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.783 -3.622 -3.963 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.853 -2.257 -3.697 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.289 -1.138 -4.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.500 -2.478 -6.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.081 -3.410 -6.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.351 -3.828 -5.214 1.00 0.00 H new ATOM 109 N LEU A 9 0.288 0.196 -2.723 1.00 0.00 N ATOM 110 CA LEU A 9 0.739 1.592 -2.560 1.00 0.00 C ATOM 111 C LEU A 9 1.644 1.551 -1.299 1.00 0.00 C ATOM 112 O LEU A 9 1.128 1.386 -0.187 1.00 0.00 O ATOM 113 CB LEU A 9 -0.517 2.482 -2.376 1.00 0.00 C ATOM 114 CG LEU A 9 -0.287 4.008 -2.198 1.00 0.00 C ATOM 115 CD1 LEU A 9 0.316 4.676 -3.451 1.00 0.00 C ATOM 116 CD2 LEU A 9 -1.604 4.707 -1.813 1.00 0.00 C ATOM 0 H LEU A 9 0.335 -0.341 -1.857 1.00 0.00 H new ATOM 0 HA LEU A 9 1.289 2.003 -3.407 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.163 2.337 -3.241 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.063 2.119 -1.505 1.00 0.00 H new ATOM 0 HG LEU A 9 0.440 4.121 -1.394 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.453 5.741 -3.265 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.280 4.220 -3.678 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.358 4.539 -4.296 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.427 5.776 -1.692 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.343 4.549 -2.598 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.976 4.292 -0.876 1.00 0.00 H new ATOM 128 N ILE A 10 2.977 1.701 -1.458 1.00 0.00 N ATOM 129 CA ILE A 10 3.957 1.653 -0.318 1.00 0.00 C ATOM 130 C ILE A 10 3.605 2.690 0.805 1.00 0.00 C ATOM 131 O ILE A 10 3.725 3.902 0.597 1.00 0.00 O ATOM 132 CB ILE A 10 5.451 1.678 -0.822 1.00 0.00 C ATOM 133 CG1 ILE A 10 6.510 1.387 0.280 1.00 0.00 C ATOM 134 CG2 ILE A 10 5.849 2.972 -1.577 1.00 0.00 C ATOM 135 CD1 ILE A 10 6.494 -0.044 0.847 1.00 0.00 C ATOM 0 H ILE A 10 3.415 1.858 -2.366 1.00 0.00 H new ATOM 0 HA ILE A 10 3.860 0.686 0.175 1.00 0.00 H new ATOM 0 HB ILE A 10 5.464 0.850 -1.531 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.500 1.587 -0.129 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.357 2.087 1.101 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.892 2.906 -1.888 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.215 3.090 -2.456 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.721 3.831 -0.919 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.269 -0.143 1.607 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.520 -0.248 1.293 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.681 -0.756 0.043 1.00 0.00 H new ATOM 147 N CYS A 11 3.139 2.184 1.968 1.00 0.00 N ATOM 148 CA CYS A 11 2.715 3.034 3.112 1.00 0.00 C ATOM 149 C CYS A 11 3.707 3.043 4.315 1.00 0.00 C ATOM 150 O CYS A 11 3.373 2.617 5.425 1.00 0.00 O ATOM 151 CB CYS A 11 1.227 2.797 3.465 1.00 0.00 C ATOM 152 SG CYS A 11 0.937 1.393 4.551 1.00 0.00 S ATOM 0 H CYS A 11 3.045 1.184 2.144 1.00 0.00 H new ATOM 0 HA CYS A 11 2.773 4.071 2.780 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.831 3.695 3.939 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.666 2.649 2.542 1.00 0.00 H new ATOM 157 N THR A 12 4.928 3.572 4.095 1.00 0.00 N ATOM 158 CA THR A 12 5.981 3.665 5.141 1.00 0.00 C ATOM 159 C THR A 12 5.829 5.018 5.896 1.00 0.00 C ATOM 160 O THR A 12 6.213 6.076 5.385 1.00 0.00 O ATOM 161 CB THR A 12 7.419 3.493 4.570 1.00 0.00 C ATOM 162 OG1 THR A 12 7.661 4.434 3.528 1.00 0.00 O ATOM 163 CG2 THR A 12 7.741 2.079 4.059 1.00 0.00 C ATOM 0 H THR A 12 5.217 3.947 3.192 1.00 0.00 H new ATOM 0 HA THR A 12 5.841 2.838 5.837 1.00 0.00 H new ATOM 0 HB THR A 12 8.081 3.674 5.417 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.203 5.275 3.734 1.00 0.00 H new ATOM 0 HG21 THR A 12 8.763 2.053 3.680 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.639 1.365 4.876 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.050 1.815 3.258 1.00 0.00 H new ATOM 171 N THR A 13 5.254 4.962 7.108 1.00 0.00 N ATOM 172 CA THR A 13 5.018 6.155 7.959 1.00 0.00 C ATOM 173 C THR A 13 5.346 5.746 9.423 1.00 0.00 C ATOM 174 O THR A 13 4.551 5.079 10.096 1.00 0.00 O ATOM 175 CB THR A 13 3.568 6.708 7.807 1.00 0.00 C ATOM 176 OG1 THR A 13 2.600 5.664 7.856 1.00 0.00 O ATOM 177 CG2 THR A 13 3.326 7.515 6.521 1.00 0.00 C ATOM 0 H THR A 13 4.937 4.090 7.532 1.00 0.00 H new ATOM 0 HA THR A 13 5.664 6.976 7.647 1.00 0.00 H new ATOM 0 HB THR A 13 3.456 7.385 8.654 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.820 5.047 8.585 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.293 7.861 6.498 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.997 8.374 6.499 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.517 6.883 5.654 1.00 0.00 H new ATOM 185 N ALA A 14 6.539 6.150 9.894 1.00 0.00 N ATOM 186 CA ALA A 14 7.019 5.851 11.264 1.00 0.00 C ATOM 187 C ALA A 14 7.780 7.077 11.809 1.00 0.00 C ATOM 188 O ALA A 14 8.862 7.471 11.371 1.00 0.00 O ATOM 189 CB ALA A 14 7.904 4.588 11.253 1.00 0.00 C ATOM 190 OXT ALA A 14 7.111 7.687 12.839 1.00 0.00 O ATOM 0 H ALA A 14 7.201 6.693 9.339 1.00 0.00 H new ATOM 0 HA ALA A 14 6.174 5.649 11.922 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.251 4.378 12.265 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.325 3.741 10.885 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.763 4.751 10.602 1.00 0.00 H new TER 197 ALA A 14