USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 GLU CD :(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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 7.830 8.287 3.309 1.00 0.00 C HETATM 2 O ACE A 1 7.155 7.748 2.429 1.00 0.00 O HETATM 3 CH3 ACE A 1 8.401 9.685 3.094 1.00 0.00 C HETATM 0 H1 ACE A 1 8.013 10.358 3.858 1.00 0.00 H new HETATM 0 H2 ACE A 1 9.488 9.648 3.161 1.00 0.00 H new HETATM 0 H3 ACE A 1 8.111 10.049 2.108 1.00 0.00 H new ATOM 7 N ILE A 2 8.118 7.724 4.491 1.00 0.00 N ATOM 8 CA ILE A 2 7.636 6.361 4.876 1.00 0.00 C ATOM 9 C ILE A 2 6.527 6.572 5.953 1.00 0.00 C ATOM 10 O ILE A 2 6.804 6.619 7.156 1.00 0.00 O ATOM 11 CB ILE A 2 8.811 5.398 5.289 1.00 0.00 C ATOM 12 CG1 ILE A 2 9.884 5.159 4.180 1.00 0.00 C ATOM 13 CG2 ILE A 2 8.330 4.023 5.826 1.00 0.00 C ATOM 14 CD1 ILE A 2 9.400 4.562 2.843 1.00 0.00 C ATOM 0 H ILE A 2 8.682 8.181 5.208 1.00 0.00 H new ATOM 0 HA ILE A 2 7.200 5.831 4.029 1.00 0.00 H new ATOM 0 HB ILE A 2 9.288 5.950 6.099 1.00 0.00 H new ATOM 0 HG12 ILE A 2 10.368 6.112 3.968 1.00 0.00 H new ATOM 0 HG13 ILE A 2 10.648 4.497 4.588 1.00 0.00 H new ATOM 0 HG21 ILE A 2 9.194 3.413 6.090 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.709 4.174 6.709 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.749 3.515 5.056 1.00 0.00 H new ATOM 0 HD11 ILE A 2 10.247 4.450 2.167 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.947 3.587 3.023 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.663 5.227 2.393 1.00 0.00 H new ATOM 26 N TRP A 3 5.270 6.701 5.491 1.00 0.00 N ATOM 27 CA TRP A 3 4.084 6.897 6.382 1.00 0.00 C ATOM 28 C TRP A 3 3.542 5.635 7.128 1.00 0.00 C ATOM 29 O TRP A 3 3.043 5.752 8.251 1.00 0.00 O ATOM 30 CB TRP A 3 2.966 7.631 5.585 1.00 0.00 C ATOM 31 CG TRP A 3 3.081 9.158 5.619 1.00 0.00 C ATOM 32 CD1 TRP A 3 3.766 9.987 4.705 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.489 10.017 6.527 1.00 0.00 C ATOM 34 NE1 TRP A 3 3.607 11.352 5.019 1.00 0.00 N ATOM 35 CE2 TRP A 3 2.796 11.345 6.142 1.00 0.00 C ATOM 36 CE3 TRP A 3 1.672 9.765 7.657 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.263 12.435 6.872 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.156 10.854 8.362 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.445 12.169 7.974 1.00 0.00 C ATOM 0 H TRP A 3 5.036 6.674 4.499 1.00 0.00 H new ATOM 0 HA TRP A 3 4.441 7.510 7.209 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.994 7.297 4.548 1.00 0.00 H new ATOM 0 HB3 TRP A 3 1.996 7.340 5.988 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.341 9.621 3.868 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.998 12.158 4.532 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.453 8.753 7.966 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.484 13.452 6.583 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.524 10.680 9.220 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.028 12.992 8.536 1.00 0.00 H new ATOM 50 N GLY A 4 3.624 4.464 6.496 1.00 0.00 N ATOM 51 CA GLY A 4 3.173 3.182 7.061 1.00 0.00 C ATOM 52 C GLY A 4 3.189 2.118 5.954 1.00 0.00 C ATOM 53 O GLY A 4 2.132 1.794 5.408 1.00 0.00 O ATOM 0 H GLY A 4 4.013 4.373 5.557 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.824 2.882 7.882 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.169 3.284 7.472 1.00 0.00 H new HETATM 57 N SET A 5 4.379 1.572 5.638 1.00 0.00 N HETATM 58 CA SET A 5 4.542 0.560 4.561 1.00 0.00 C HETATM 59 CB SET A 5 4.951 -0.807 5.185 1.00 0.00 C HETATM 60 OG SET A 5 6.113 -1.029 5.543 1.00 0.00 O HETATM 61 NT SET A 5 5.304 2.072 2.521 1.00 0.00 N HETATM 62 C SET A 5 5.624 1.018 3.523 1.00 0.00 C HETATM 0 HA SET A 5 3.591 0.453 4.039 1.00 0.00 H new HETATM 0 H SET A 5 6.066 1.766 1.916 1.00 0.00 H new ATOM 68 N SER A 6 3.962 -1.709 5.307 1.00 0.00 N ATOM 69 CA SER A 6 4.139 -3.085 5.866 1.00 0.00 C ATOM 70 C SER A 6 2.777 -3.820 5.704 1.00 0.00 C ATOM 71 O SER A 6 1.833 -3.509 6.441 1.00 0.00 O ATOM 72 CB SER A 6 4.602 -3.100 7.349 1.00 0.00 C ATOM 73 OG SER A 6 4.826 -4.432 7.803 1.00 0.00 O ATOM 0 HA SER A 6 4.937 -3.587 5.319 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.518 -2.518 7.453 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.848 -2.622 7.974 1.00 0.00 H new ATOM 0 HG SER A 6 5.118 -4.414 8.738 1.00 0.00 H new ATOM 79 N GLY A 7 2.656 -4.782 4.758 1.00 0.00 N ATOM 80 CA GLY A 7 1.376 -5.508 4.517 1.00 0.00 C ATOM 81 C GLY A 7 0.393 -4.659 3.680 1.00 0.00 C ATOM 82 O GLY A 7 0.245 -4.853 2.471 1.00 0.00 O ATOM 0 H GLY A 7 3.421 -5.075 4.151 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.580 -6.446 4.000 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.916 -5.764 5.472 1.00 0.00 H new ATOM 86 N LYS A 8 -0.271 -3.719 4.373 1.00 0.00 N ATOM 87 CA LYS A 8 -1.200 -2.738 3.780 1.00 0.00 C ATOM 88 C LYS A 8 -0.297 -1.502 3.499 1.00 0.00 C ATOM 89 O LYS A 8 0.009 -0.702 4.391 1.00 0.00 O ATOM 90 CB LYS A 8 -2.352 -2.476 4.787 1.00 0.00 C ATOM 91 CG LYS A 8 -3.388 -1.389 4.418 1.00 0.00 C ATOM 92 CD LYS A 8 -4.220 -1.644 3.141 1.00 0.00 C ATOM 93 CE LYS A 8 -3.641 -1.001 1.864 1.00 0.00 C ATOM 94 NZ LYS A 8 -4.544 -1.197 0.712 1.00 0.00 N ATOM 0 H LYS A 8 -0.176 -3.616 5.383 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.694 -3.053 2.861 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.887 -3.414 4.938 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.907 -2.206 5.745 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.075 -1.272 5.256 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.863 -0.441 4.301 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.304 -2.720 2.986 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.230 -1.265 3.298 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.484 0.065 2.029 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.666 -1.437 1.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.130 -0.755 -0.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.674 -2.215 0.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.466 -0.760 0.915 1.00 0.00 H new ATOM 108 N LEU A 9 0.140 -1.394 2.235 1.00 0.00 N ATOM 109 CA LEU A 9 1.044 -0.307 1.774 1.00 0.00 C ATOM 110 C LEU A 9 0.306 1.062 1.670 1.00 0.00 C ATOM 111 O LEU A 9 -0.452 1.310 0.727 1.00 0.00 O ATOM 112 CB LEU A 9 1.720 -0.692 0.422 1.00 0.00 C ATOM 113 CG LEU A 9 2.770 -1.847 0.416 1.00 0.00 C ATOM 114 CD1 LEU A 9 3.164 -2.198 -1.031 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.038 -1.516 1.227 1.00 0.00 C ATOM 0 H LEU A 9 -0.117 -2.051 1.499 1.00 0.00 H new ATOM 0 HA LEU A 9 1.825 -0.187 2.525 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.930 -0.959 -0.279 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.207 0.201 0.029 1.00 0.00 H new ATOM 0 HG LEU A 9 2.293 -2.701 0.897 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.897 -3.005 -1.023 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.279 -2.517 -1.582 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.595 -1.321 -1.514 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.728 -2.359 1.183 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.518 -0.632 0.807 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.766 -1.323 2.265 1.00 0.00 H new ATOM 127 N ILE A 10 0.538 1.926 2.674 1.00 0.00 N ATOM 128 CA ILE A 10 -0.050 3.292 2.749 1.00 0.00 C ATOM 129 C ILE A 10 1.139 4.299 2.914 1.00 0.00 C ATOM 130 O ILE A 10 1.391 4.845 3.992 1.00 0.00 O ATOM 131 CB ILE A 10 -1.228 3.355 3.792 1.00 0.00 C ATOM 132 CG1 ILE A 10 -1.996 4.709 3.795 1.00 0.00 C ATOM 133 CG2 ILE A 10 -0.855 2.966 5.247 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.812 4.982 2.522 1.00 0.00 C ATOM 0 H ILE A 10 1.141 1.703 3.465 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.566 3.591 1.836 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.894 2.576 3.419 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.668 4.729 4.653 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.279 5.518 3.932 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.738 3.044 5.882 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.483 1.942 5.266 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.082 3.639 5.617 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.314 5.946 2.611 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.146 4.998 1.659 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.556 4.196 2.391 1.00 0.00 H new ATOM 146 N GLU A 11 1.857 4.539 1.797 1.00 0.00 N ATOM 147 CA GLU A 11 3.031 5.457 1.739 1.00 0.00 C ATOM 148 C GLU A 11 2.606 6.873 1.191 1.00 0.00 C ATOM 149 O GLU A 11 3.164 7.365 0.205 1.00 0.00 O ATOM 150 CB GLU A 11 4.135 4.715 0.900 1.00 0.00 C ATOM 151 CG GLU A 11 5.452 4.396 1.643 1.00 0.00 C ATOM 152 CD GLU A 11 5.372 3.389 2.810 1.00 0.00 C ATOM 153 OE1 GLU A 11 5.406 3.824 3.962 1.00 0.00 O ATOM 0 H GLU A 11 1.643 4.102 0.900 1.00 0.00 H new ATOM 0 HA GLU A 11 3.445 5.678 2.723 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.714 3.780 0.530 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.372 5.325 0.028 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.168 4.015 0.915 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.858 5.331 2.029 1.00 0.00 H new ATOM 160 N THR A 12 1.615 7.537 1.829 1.00 0.00 N ATOM 161 CA THR A 12 1.093 8.876 1.413 1.00 0.00 C ATOM 162 C THR A 12 0.568 9.595 2.694 1.00 0.00 C ATOM 163 O THR A 12 1.175 10.582 3.110 1.00 0.00 O ATOM 164 CB THR A 12 0.059 8.777 0.242 1.00 0.00 C ATOM 165 OG1 THR A 12 0.667 8.192 -0.906 1.00 0.00 O ATOM 166 CG2 THR A 12 -0.522 10.126 -0.221 1.00 0.00 C ATOM 0 H THR A 12 1.146 7.163 2.654 1.00 0.00 H new ATOM 0 HA THR A 12 1.888 9.486 0.983 1.00 0.00 H new ATOM 0 HB THR A 12 -0.751 8.174 0.651 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.010 8.134 -1.631 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.228 9.958 -1.034 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.036 10.606 0.612 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.286 10.770 -0.569 1.00 0.00 H new ATOM 174 N THR A 13 -0.563 9.152 3.289 1.00 0.00 N ATOM 175 CA THR A 13 -1.125 9.752 4.528 1.00 0.00 C ATOM 176 C THR A 13 -1.750 8.562 5.313 1.00 0.00 C ATOM 177 O THR A 13 -2.846 8.094 4.984 1.00 0.00 O ATOM 178 CB THR A 13 -2.128 10.906 4.215 1.00 0.00 C ATOM 179 OG1 THR A 13 -1.469 11.942 3.493 1.00 0.00 O ATOM 180 CG2 THR A 13 -2.735 11.566 5.466 1.00 0.00 C ATOM 0 H THR A 13 -1.112 8.372 2.928 1.00 0.00 H new ATOM 0 HA THR A 13 -0.363 10.242 5.134 1.00 0.00 H new ATOM 0 HB THR A 13 -2.929 10.436 3.644 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.105 12.661 3.299 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.421 12.357 5.163 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.277 10.818 6.045 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.938 11.990 6.076 1.00 0.00 H new ATOM 188 N ALA A 14 -1.035 8.079 6.346 1.00 0.00 N ATOM 189 CA ALA A 14 -1.488 6.950 7.194 1.00 0.00 C ATOM 190 C ALA A 14 -2.218 7.455 8.459 1.00 0.00 C ATOM 191 O ALA A 14 -3.393 7.186 8.706 1.00 0.00 O ATOM 192 CB ALA A 14 -0.281 6.059 7.536 1.00 0.00 C ATOM 193 OXT ALA A 14 -1.424 8.229 9.270 1.00 0.00 O ATOM 0 H ALA A 14 -0.128 8.457 6.620 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.214 6.352 6.643 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.608 5.227 8.160 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.158 5.673 6.616 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.463 6.646 8.075 1.00 0.00 H new TER 200 ALA A 14