USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 87 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 6 B3S H2 : A 6 B3S N : A 5 CYS C :(H bumps) USER MOD NoAdj-H: A 6 B3S H : A 6 B3S N : A 5 CYS C :(H bumps) USER MOD Single : A 6 B3S OD : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -149:sc= -4.75! (180deg=-6.19!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -27:sc= 0.00994 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.059 13.896 -10.197 1.00 0.00 C HETATM 2 O ACE A 1 3.229 13.801 -9.827 1.00 0.00 O HETATM 3 CH3 ACE A 1 1.704 14.738 -11.374 1.00 0.00 C HETATM 0 H1 ACE A 1 1.235 14.117 -12.137 1.00 0.00 H new HETATM 0 H2 ACE A 1 1.010 15.520 -11.066 1.00 0.00 H new HETATM 0 H3 ACE A 1 2.607 15.194 -11.781 1.00 0.00 H new ATOM 7 N ILE A 2 1.037 13.289 -9.613 1.00 0.00 N ATOM 8 CA ILE A 2 1.236 12.435 -8.453 1.00 0.00 C ATOM 9 C ILE A 2 0.536 11.095 -8.686 1.00 0.00 C ATOM 10 O ILE A 2 -0.234 10.638 -7.844 1.00 0.00 O ATOM 11 CB ILE A 2 0.785 13.150 -7.179 1.00 0.00 C ATOM 12 CG1 ILE A 2 -0.722 13.419 -7.204 1.00 0.00 C ATOM 13 CG2 ILE A 2 1.592 14.431 -6.953 1.00 0.00 C ATOM 14 CD1 ILE A 2 -1.030 14.753 -7.886 1.00 0.00 C ATOM 0 H ILE A 2 0.068 13.371 -9.921 1.00 0.00 H new ATOM 0 HA ILE A 2 2.296 12.222 -8.314 1.00 0.00 H new ATOM 0 HB ILE A 2 0.981 12.492 -6.332 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.230 12.611 -7.731 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.110 13.429 -6.185 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.251 14.920 -6.040 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.649 14.183 -6.858 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.451 15.104 -7.799 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.107 14.919 -7.890 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.540 15.561 -7.343 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.662 14.731 -8.912 1.00 0.00 H new ATOM 25 N TRP A 3 0.831 10.502 -9.834 1.00 0.00 N ATOM 26 CA TRP A 3 0.240 9.222 -10.189 1.00 0.00 C ATOM 27 C TRP A 3 1.170 8.116 -9.685 1.00 0.00 C ATOM 28 O TRP A 3 2.185 7.820 -10.314 1.00 0.00 O ATOM 29 CB TRP A 3 -0.028 9.140 -11.693 1.00 0.00 C ATOM 30 CG TRP A 3 -0.935 10.250 -12.225 1.00 0.00 C ATOM 31 CD1 TRP A 3 -2.032 10.765 -11.652 1.00 0.00 C ATOM 32 CD2 TRP A 3 -0.781 10.964 -13.470 1.00 0.00 C ATOM 33 NE1 TRP A 3 -2.592 11.756 -12.432 1.00 0.00 N ATOM 34 CE2 TRP A 3 -1.808 11.881 -13.573 1.00 0.00 C ATOM 35 CE3 TRP A 3 0.195 10.841 -14.475 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -1.957 12.744 -14.665 1.00 0.00 C ATOM 37 CZ3 TRP A 3 0.031 11.710 -15.559 1.00 0.00 C ATOM 38 CH2 TRP A 3 -0.998 12.639 -15.678 1.00 0.00 C ATOM 0 H TRP A 3 1.471 10.884 -10.530 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.733 9.101 -9.714 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.923 9.177 -12.224 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.482 8.175 -11.919 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.428 10.445 -10.700 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.428 12.297 -12.212 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.007 10.132 -14.415 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.769 13.453 -14.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.754 11.656 -16.360 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.056 13.276 -16.548 1.00 0.00 H new ATOM 48 N GLY A 4 0.789 7.536 -8.556 1.00 0.00 N ATOM 49 CA GLY A 4 1.576 6.470 -7.961 1.00 0.00 C ATOM 50 C GLY A 4 0.746 5.673 -6.953 1.00 0.00 C ATOM 51 O GLY A 4 -0.065 4.831 -7.338 1.00 0.00 O ATOM 0 H GLY A 4 -0.054 7.784 -8.038 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.943 5.804 -8.742 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.450 6.892 -7.465 1.00 0.00 H new ATOM 55 N CYS A 5 0.977 5.965 -5.681 1.00 0.00 N ATOM 56 CA CYS A 5 0.261 5.285 -4.615 1.00 0.00 C ATOM 57 C CYS A 5 -0.648 6.303 -3.924 1.00 0.00 C ATOM 58 O CYS A 5 -0.496 7.517 -4.061 1.00 0.00 O ATOM 59 CB CYS A 5 1.219 4.613 -3.629 1.00 0.00 C ATOM 60 SG CYS A 5 2.468 3.519 -4.398 1.00 0.00 S ATOM 0 H CYS A 5 1.650 6.663 -5.365 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.346 4.482 -5.034 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.735 5.387 -3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.635 4.030 -2.917 1.00 0.00 H new HETATM 64 N B3S A 6 -1.613 5.775 -3.163 1.00 0.00 N HETATM 65 OD B3S A 6 -4.567 5.873 -3.364 1.00 0.00 O HETATM 66 CG B3S A 6 -3.771 6.997 -2.979 1.00 0.00 C HETATM 67 CB B3S A 6 -2.464 6.585 -2.258 1.00 0.00 C HETATM 68 CA B3S A 6 -2.768 5.788 -0.965 1.00 0.00 C HETATM 69 C B3S A 6 -1.649 5.764 0.082 1.00 0.00 C HETATM 70 O B3S A 6 -1.839 6.331 1.156 1.00 0.00 O HETATM 0 HG3 B3S A 6 -4.355 7.643 -2.323 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -3.524 7.582 -3.865 1.00 0.00 H new HETATM 0 HD B3S A 6 -5.380 6.186 -3.813 1.00 0.00 H new HETATM 0 HB B3S A 6 -1.930 7.494 -1.982 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -3.662 6.207 -0.504 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -3.004 4.760 -1.241 1.00 0.00 H new ATOM 77 N GLY A 7 -0.530 5.137 -0.250 1.00 0.00 N ATOM 78 CA GLY A 7 0.593 5.074 0.671 1.00 0.00 C ATOM 79 C GLY A 7 1.908 4.860 -0.083 1.00 0.00 C ATOM 80 O GLY A 7 2.178 3.764 -0.569 1.00 0.00 O ATOM 0 H GLY A 7 -0.377 4.668 -1.143 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.647 5.997 1.249 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.440 4.262 1.381 1.00 0.00 H new ATOM 84 N LYS A 8 2.690 5.928 -0.156 1.00 0.00 N ATOM 85 CA LYS A 8 3.970 5.871 -0.842 1.00 0.00 C ATOM 86 C LYS A 8 4.941 5.013 -0.030 1.00 0.00 C ATOM 87 O LYS A 8 5.984 5.495 0.409 1.00 0.00 O ATOM 88 CB LYS A 8 4.487 7.283 -1.127 1.00 0.00 C ATOM 89 CG LYS A 8 3.476 8.081 -1.953 1.00 0.00 C ATOM 90 CD LYS A 8 4.069 8.486 -3.303 1.00 0.00 C ATOM 91 CE LYS A 8 4.340 7.258 -4.174 1.00 0.00 C ATOM 92 NZ LYS A 8 3.436 7.245 -5.347 1.00 0.00 N ATOM 0 H LYS A 8 2.462 6.836 0.248 1.00 0.00 H new ATOM 0 HA LYS A 8 3.860 5.393 -1.816 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.682 7.799 -0.187 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.435 7.226 -1.662 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.578 7.484 -2.111 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.174 8.972 -1.403 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.383 9.158 -3.819 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.996 9.037 -3.146 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.378 7.263 -4.507 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.198 6.350 -3.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.235 6.262 -5.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.546 7.727 -5.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.891 7.738 -6.142 1.00 0.00 H new ATOM 101 N LEU A 9 4.564 3.755 0.145 1.00 0.00 N ATOM 102 CA LEU A 9 5.390 2.824 0.898 1.00 0.00 C ATOM 103 C LEU A 9 5.561 1.535 0.091 1.00 0.00 C ATOM 104 O LEU A 9 6.666 1.006 -0.013 1.00 0.00 O ATOM 105 CB LEU A 9 4.811 2.603 2.296 1.00 0.00 C ATOM 106 CG LEU A 9 4.528 1.150 2.683 1.00 0.00 C ATOM 107 CD1 LEU A 9 5.824 0.409 3.016 1.00 0.00 C ATOM 108 CD2 LEU A 9 3.513 1.074 3.825 1.00 0.00 C ATOM 0 H LEU A 9 3.699 3.358 -0.221 1.00 0.00 H new ATOM 0 HA LEU A 9 6.386 3.238 1.054 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.503 3.024 3.025 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.882 3.167 2.376 1.00 0.00 H new ATOM 0 HG LEU A 9 4.083 0.648 1.824 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.594 -0.621 3.288 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.481 0.417 2.147 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.321 0.902 3.851 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.330 0.030 4.080 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.906 1.597 4.697 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.579 1.540 3.513 1.00 0.00 H new ATOM 119 N ILE A 10 4.450 1.066 -0.457 1.00 0.00 N ATOM 120 CA ILE A 10 4.463 -0.151 -1.250 1.00 0.00 C ATOM 121 C ILE A 10 3.160 -0.251 -2.046 1.00 0.00 C ATOM 122 O ILE A 10 2.085 -0.402 -1.467 1.00 0.00 O ATOM 123 CB ILE A 10 4.735 -1.367 -0.362 1.00 0.00 C ATOM 124 CG1 ILE A 10 5.644 -2.373 -1.073 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.427 -2.007 0.107 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.962 -1.720 -1.492 1.00 0.00 C ATOM 0 H ILE A 10 3.535 1.507 -0.367 1.00 0.00 H new ATOM 0 HA ILE A 10 5.278 -0.124 -1.973 1.00 0.00 H new ATOM 0 HB ILE A 10 5.265 -1.028 0.528 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.846 -3.216 -0.413 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.136 -2.770 -1.951 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.649 -2.869 0.736 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.850 -1.279 0.678 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.849 -2.329 -0.759 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.589 -2.456 -1.995 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.758 -0.892 -2.171 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.479 -1.345 -0.609 1.00 0.00 H new ATOM 137 N CYS A 11 3.298 -0.160 -3.361 1.00 0.00 N ATOM 138 CA CYS A 11 2.145 -0.239 -4.241 1.00 0.00 C ATOM 139 C CYS A 11 1.977 -1.693 -4.686 1.00 0.00 C ATOM 140 O CYS A 11 1.428 -1.960 -5.753 1.00 0.00 O ATOM 141 CB CYS A 11 2.279 0.711 -5.434 1.00 0.00 C ATOM 142 SG CYS A 11 1.183 2.175 -5.376 1.00 0.00 S ATOM 0 H CYS A 11 4.191 -0.032 -3.838 1.00 0.00 H new ATOM 0 HA CYS A 11 1.252 0.080 -3.703 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.313 1.051 -5.496 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.071 0.155 -6.348 1.00 0.00 H new ATOM 146 N THR A 12 2.461 -2.595 -3.844 1.00 0.00 N ATOM 147 CA THR A 12 2.371 -4.015 -4.138 1.00 0.00 C ATOM 148 C THR A 12 2.368 -4.828 -2.841 1.00 0.00 C ATOM 149 O THR A 12 3.054 -4.477 -1.882 1.00 0.00 O ATOM 150 CB THR A 12 3.522 -4.378 -5.078 1.00 0.00 C ATOM 151 OG1 THR A 12 4.692 -4.007 -4.354 1.00 0.00 O ATOM 152 CG2 THR A 12 3.559 -3.493 -6.326 1.00 0.00 C ATOM 0 H THR A 12 2.916 -2.370 -2.959 1.00 0.00 H new ATOM 0 HA THR A 12 1.434 -4.256 -4.640 1.00 0.00 H new ATOM 0 HB THR A 12 3.432 -5.423 -5.376 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.487 -4.210 -4.890 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.394 -3.792 -6.959 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.626 -3.604 -6.879 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.683 -2.451 -6.030 1.00 0.00 H new ATOM 160 N THR A 13 1.587 -5.898 -2.853 1.00 0.00 N ATOM 161 CA THR A 13 1.485 -6.764 -1.691 1.00 0.00 C ATOM 162 C THR A 13 1.004 -8.156 -2.103 1.00 0.00 C ATOM 163 O THR A 13 -0.197 -8.392 -2.222 1.00 0.00 O ATOM 164 CB THR A 13 0.569 -6.081 -0.673 1.00 0.00 C ATOM 165 OG1 THR A 13 1.231 -4.854 -0.377 1.00 0.00 O ATOM 166 CG2 THR A 13 0.533 -6.817 0.669 1.00 0.00 C ATOM 0 H THR A 13 1.018 -6.185 -3.650 1.00 0.00 H new ATOM 0 HA THR A 13 2.458 -6.917 -1.224 1.00 0.00 H new ATOM 0 HB THR A 13 -0.440 -6.017 -1.080 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.195 -4.960 -0.517 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.131 -6.291 1.355 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.168 -7.833 0.517 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.537 -6.852 1.092 1.00 0.00 H new ATOM 174 N ALA A 14 1.967 -9.042 -2.310 1.00 0.00 N ATOM 175 CA ALA A 14 1.657 -10.406 -2.707 1.00 0.00 C ATOM 176 C ALA A 14 1.771 -11.325 -1.488 1.00 0.00 C ATOM 177 O ALA A 14 2.838 -11.877 -1.221 1.00 0.00 O ATOM 178 CB ALA A 14 2.586 -10.830 -3.846 1.00 0.00 C ATOM 0 H ALA A 14 2.962 -8.843 -2.210 1.00 0.00 H new ATOM 0 HA ALA A 14 0.634 -10.475 -3.078 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.354 -11.853 -4.144 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.446 -10.164 -4.697 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.622 -10.776 -3.510 1.00 0.00 H new TER 184 ALA A 14