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+ 163:sc= 0.0347 (180deg=0.00378) USER MOD Single : A 12 THR OG1 : rot 29:sc= 0.404 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -11.513 -1.432 -4.145 1.00 0.00 C HETATM 2 O ACE A 1 -12.225 -1.772 -3.197 1.00 0.00 O HETATM 3 CH3 ACE A 1 -12.107 -0.674 -5.328 1.00 0.00 C HETATM 0 H1 ACE A 1 -11.613 0.292 -5.426 1.00 0.00 H new HETATM 0 H2 ACE A 1 -11.960 -1.251 -6.241 1.00 0.00 H new HETATM 0 H3 ACE A 1 -13.174 -0.521 -5.163 1.00 0.00 H new ATOM 7 N ILE A 2 -10.204 -1.695 -4.231 1.00 0.00 N ATOM 8 CA ILE A 2 -9.441 -2.421 -3.175 1.00 0.00 C ATOM 9 C ILE A 2 -8.017 -1.804 -3.172 1.00 0.00 C ATOM 10 O ILE A 2 -7.218 -2.014 -4.089 1.00 0.00 O ATOM 11 CB ILE A 2 -9.527 -3.978 -3.317 1.00 0.00 C ATOM 12 CG1 ILE A 2 -9.102 -4.778 -2.049 1.00 0.00 C ATOM 13 CG2 ILE A 2 -8.943 -4.588 -4.617 1.00 0.00 C ATOM 14 CD1 ILE A 2 -7.606 -4.837 -1.695 1.00 0.00 C ATOM 0 H ILE A 2 -9.632 -1.416 -5.028 1.00 0.00 H new ATOM 0 HA ILE A 2 -9.877 -2.284 -2.185 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.604 -4.112 -3.418 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.630 -4.354 -1.195 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.457 -5.802 -2.167 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -9.062 -5.671 -4.596 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -9.472 -4.181 -5.479 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.884 -4.341 -4.691 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.469 -5.428 -0.789 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.056 -5.298 -2.516 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -7.231 -3.827 -1.529 1.00 0.00 H new ATOM 26 N TRP A 3 -7.740 -1.011 -2.125 1.00 0.00 N ATOM 27 CA TRP A 3 -6.450 -0.307 -1.939 1.00 0.00 C ATOM 28 C TRP A 3 -6.012 -0.393 -0.452 1.00 0.00 C ATOM 29 O TRP A 3 -6.780 -0.076 0.463 1.00 0.00 O ATOM 30 CB TRP A 3 -6.539 1.171 -2.421 1.00 0.00 C ATOM 31 CG TRP A 3 -6.538 1.348 -3.948 1.00 0.00 C ATOM 32 CD1 TRP A 3 -7.653 1.210 -4.806 1.00 0.00 C ATOM 33 CD2 TRP A 3 -5.458 1.583 -4.781 1.00 0.00 C ATOM 34 NE1 TRP A 3 -7.291 1.345 -6.159 1.00 0.00 N ATOM 35 CE2 TRP A 3 -5.924 1.571 -6.120 1.00 0.00 C ATOM 36 CE3 TRP A 3 -4.080 1.777 -4.503 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -5.014 1.745 -7.189 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -3.203 1.952 -5.573 1.00 0.00 C ATOM 39 CH2 TRP A 3 -3.662 1.935 -6.896 1.00 0.00 C ATOM 0 H TRP A 3 -8.408 -0.835 -1.374 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.693 -0.797 -2.551 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.448 1.617 -2.017 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.699 1.727 -2.004 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -8.660 1.024 -4.464 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -7.895 1.289 -6.979 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.719 1.789 -3.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.358 1.731 -8.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.152 2.103 -5.378 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.958 2.071 -7.704 1.00 0.00 H new ATOM 50 N GLY A 4 -4.752 -0.808 -0.237 1.00 0.00 N ATOM 51 CA GLY A 4 -4.167 -0.941 1.113 1.00 0.00 C ATOM 52 C GLY A 4 -2.662 -0.632 1.080 1.00 0.00 C ATOM 53 O GLY A 4 -2.281 0.522 0.861 1.00 0.00 O ATOM 0 H GLY A 4 -4.111 -1.060 -0.989 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.669 -0.261 1.802 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.329 -1.952 1.488 1.00 0.00 H new HETATM 57 N BCX A 5 -1.818 -1.655 1.312 1.00 0.00 N HETATM 58 CC BCX A 5 0.376 -2.687 0.701 1.00 0.00 C HETATM 59 CA BCX A 5 -0.344 -1.480 1.319 1.00 0.00 C HETATM 60 C BCX A 5 1.860 -2.404 0.345 1.00 0.00 C HETATM 61 O BCX A 5 2.201 -1.378 -0.248 1.00 0.00 O HETATM 62 CB BCX A 5 0.173 -1.168 2.749 1.00 0.00 C HETATM 63 SG BCX A 5 -0.649 0.245 3.506 1.00 0.00 S HETATM 0 HC2 BCX A 5 -0.154 -2.994 -0.201 1.00 0.00 H new HETATM 0 HC1 BCX A 5 0.331 -3.524 1.398 1.00 0.00 H new HETATM 0 HBA BCX A 5 0.029 -2.045 3.380 1.00 0.00 H new HETATM 0 HB BCX A 5 1.245 -0.977 2.707 1.00 0.00 H new HETATM 0 HA BCX A 5 -0.111 -0.620 0.691 1.00 0.00 H new ATOM 70 N SER A 6 2.690 -3.418 0.576 1.00 0.00 N ATOM 71 CA SER A 6 3.955 -3.608 -0.197 1.00 0.00 C ATOM 72 C SER A 6 3.622 -4.240 -1.580 1.00 0.00 C ATOM 73 O SER A 6 3.640 -5.463 -1.756 1.00 0.00 O ATOM 74 CB SER A 6 4.955 -4.417 0.661 1.00 0.00 C ATOM 75 OG SER A 6 6.191 -4.582 -0.028 1.00 0.00 O ATOM 0 H SER A 6 2.526 -4.130 1.288 1.00 0.00 H new ATOM 0 HA SER A 6 4.444 -2.659 -0.414 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.126 -3.905 1.608 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.532 -5.393 0.898 1.00 0.00 H new ATOM 0 HG SER A 6 6.811 -5.095 0.531 1.00 0.00 H new ATOM 81 N GLY A 7 3.323 -3.359 -2.549 1.00 0.00 N ATOM 82 CA GLY A 7 2.914 -3.762 -3.916 1.00 0.00 C ATOM 83 C GLY A 7 1.764 -2.867 -4.437 1.00 0.00 C ATOM 84 O GLY A 7 1.857 -2.334 -5.545 1.00 0.00 O ATOM 0 H GLY A 7 3.356 -2.349 -2.413 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.768 -3.693 -4.590 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.595 -4.804 -3.912 1.00 0.00 H new ATOM 88 N LYS A 8 0.681 -2.724 -3.642 1.00 0.00 N ATOM 89 CA LYS A 8 -0.490 -1.877 -3.976 1.00 0.00 C ATOM 90 C LYS A 8 -0.132 -0.358 -3.913 1.00 0.00 C ATOM 91 O LYS A 8 -0.160 0.323 -4.940 1.00 0.00 O ATOM 92 CB LYS A 8 -1.649 -2.289 -3.016 1.00 0.00 C ATOM 93 CG LYS A 8 -3.054 -1.736 -3.345 1.00 0.00 C ATOM 94 CD LYS A 8 -3.636 -2.026 -4.750 1.00 0.00 C ATOM 95 CE LYS A 8 -3.780 -3.508 -5.157 1.00 0.00 C ATOM 96 NZ LYS A 8 -4.767 -4.242 -4.341 1.00 0.00 N ATOM 0 H LYS A 8 0.592 -3.196 -2.742 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.812 -2.038 -5.005 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.707 -3.377 -3.000 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.385 -1.969 -2.008 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.751 -2.132 -2.606 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.028 -0.655 -3.211 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.620 -1.561 -4.812 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.003 -1.532 -5.487 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.072 -3.563 -6.206 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.810 -3.998 -5.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.032 -5.123 -4.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.352 -4.468 -3.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.613 -3.653 -4.207 1.00 0.00 H new ATOM 109 N LEU A 9 0.216 0.145 -2.711 1.00 0.00 N ATOM 110 CA LEU A 9 0.576 1.559 -2.476 1.00 0.00 C ATOM 111 C LEU A 9 1.510 1.545 -1.238 1.00 0.00 C ATOM 112 O LEU A 9 1.029 1.385 -0.112 1.00 0.00 O ATOM 113 CB LEU A 9 -0.748 2.327 -2.233 1.00 0.00 C ATOM 114 CG LEU A 9 -0.663 3.864 -2.032 1.00 0.00 C ATOM 115 CD1 LEU A 9 -0.176 4.606 -3.292 1.00 0.00 C ATOM 116 CD2 LEU A 9 -2.033 4.417 -1.596 1.00 0.00 C ATOM 0 H LEU A 9 0.255 -0.425 -1.866 1.00 0.00 H new ATOM 0 HA LEU A 9 1.091 2.048 -3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.407 2.135 -3.079 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.227 1.899 -1.352 1.00 0.00 H new ATOM 0 HG LEU A 9 0.076 4.040 -1.251 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.137 5.677 -3.091 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.818 4.251 -3.562 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.865 4.416 -4.115 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.963 5.496 -1.458 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.775 4.197 -2.364 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.332 3.950 -0.658 1.00 0.00 H new ATOM 128 N ILE A 10 2.835 1.718 -1.435 1.00 0.00 N ATOM 129 CA ILE A 10 3.842 1.699 -0.325 1.00 0.00 C ATOM 130 C ILE A 10 3.511 2.695 0.840 1.00 0.00 C ATOM 131 O ILE A 10 3.507 3.916 0.665 1.00 0.00 O ATOM 132 CB ILE A 10 5.330 1.784 -0.837 1.00 0.00 C ATOM 133 CG1 ILE A 10 5.683 2.802 -1.968 1.00 0.00 C ATOM 134 CG2 ILE A 10 5.836 0.386 -1.282 1.00 0.00 C ATOM 135 CD1 ILE A 10 5.435 4.285 -1.668 1.00 0.00 C ATOM 0 H ILE A 10 3.245 1.874 -2.356 1.00 0.00 H new ATOM 0 HA ILE A 10 3.756 0.712 0.129 1.00 0.00 H new ATOM 0 HB ILE A 10 5.835 2.174 0.046 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.736 2.678 -2.219 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.110 2.535 -2.856 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.865 0.466 -1.632 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.792 -0.302 -0.438 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.206 0.011 -2.089 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.721 4.884 -2.533 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.378 4.441 -1.452 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.030 4.586 -0.806 1.00 0.00 H new ATOM 147 N CYS A 11 3.202 2.134 2.027 1.00 0.00 N ATOM 148 CA CYS A 11 2.824 2.923 3.225 1.00 0.00 C ATOM 149 C CYS A 11 4.066 3.298 4.081 1.00 0.00 C ATOM 150 O CYS A 11 4.376 2.660 5.094 1.00 0.00 O ATOM 151 CB CYS A 11 1.745 2.136 3.994 1.00 0.00 C ATOM 152 SG CYS A 11 0.298 1.904 2.939 1.00 0.00 S ATOM 0 H CYS A 11 3.206 1.126 2.185 1.00 0.00 H new ATOM 0 HA CYS A 11 2.400 3.884 2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.139 1.169 4.306 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.465 2.673 4.900 1.00 0.00 H new ATOM 157 N THR A 12 4.764 4.367 3.655 1.00 0.00 N ATOM 158 CA THR A 12 5.987 4.871 4.330 1.00 0.00 C ATOM 159 C THR A 12 5.604 5.804 5.516 1.00 0.00 C ATOM 160 O THR A 12 5.167 6.943 5.313 1.00 0.00 O ATOM 161 CB THR A 12 6.953 5.581 3.333 1.00 0.00 C ATOM 162 OG1 THR A 12 6.312 6.695 2.716 1.00 0.00 O ATOM 163 CG2 THR A 12 7.532 4.676 2.230 1.00 0.00 C ATOM 0 H THR A 12 4.500 4.910 2.833 1.00 0.00 H new ATOM 0 HA THR A 12 6.527 4.012 4.729 1.00 0.00 H new ATOM 0 HB THR A 12 7.793 5.898 3.951 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.634 7.060 3.323 1.00 0.00 H new ATOM 0 HG21 THR A 12 8.191 5.261 1.588 1.00 0.00 H new ATOM 0 HG22 THR A 12 8.097 3.863 2.686 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.718 4.263 1.634 1.00 0.00 H new ATOM 171 N THR A 13 5.779 5.304 6.751 1.00 0.00 N ATOM 172 CA THR A 13 5.454 6.074 7.994 1.00 0.00 C ATOM 173 C THR A 13 6.589 7.068 8.409 1.00 0.00 C ATOM 174 O THR A 13 6.296 8.252 8.594 1.00 0.00 O ATOM 175 CB THR A 13 4.973 5.118 9.134 1.00 0.00 C ATOM 176 OG1 THR A 13 3.923 4.285 8.651 1.00 0.00 O ATOM 177 CG2 THR A 13 4.421 5.839 10.377 1.00 0.00 C ATOM 0 H THR A 13 6.144 4.368 6.930 1.00 0.00 H new ATOM 0 HA THR A 13 4.609 6.727 7.775 1.00 0.00 H new ATOM 0 HB THR A 13 5.862 4.560 9.428 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.625 3.686 9.367 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.110 5.102 11.117 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.196 6.476 10.802 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.565 6.451 10.093 1.00 0.00 H new ATOM 185 N ALA A 14 7.853 6.613 8.559 1.00 0.00 N ATOM 186 CA ALA A 14 8.987 7.487 8.947 1.00 0.00 C ATOM 187 C ALA A 14 9.675 8.076 7.692 1.00 0.00 C ATOM 188 O ALA A 14 10.256 7.400 6.841 1.00 0.00 O ATOM 189 CB ALA A 14 9.973 6.669 9.801 1.00 0.00 C ATOM 190 OXT ALA A 14 9.556 9.439 7.630 1.00 0.00 O ATOM 0 H ALA A 14 8.116 5.638 8.416 1.00 0.00 H new ATOM 0 HA ALA A 14 8.622 8.329 9.536 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.812 7.300 10.093 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.465 6.304 10.694 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.341 5.822 9.221 1.00 0.00 H new TER 197 ALA A 14