USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 87 hydrogens (0 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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 67:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.643 -0.081 -0.858 1.00 25.00 N ATOM 30 CA LEU A 3 -17.417 -1.528 -0.907 1.00 25.00 C ATOM 31 C LEU A 3 -18.217 -2.127 -2.055 1.00 25.00 C ATOM 32 O LEU A 3 -17.702 -2.955 -2.794 1.00 25.00 O ATOM 33 CB LEU A 3 -17.842 -2.207 0.400 1.00 25.00 C ATOM 34 CG LEU A 3 -16.910 -2.028 1.610 1.00 25.00 C ATOM 35 CD1 LEU A 3 -17.585 -2.560 2.872 1.00 25.00 C ATOM 36 CD2 LEU A 3 -15.584 -2.776 1.321 1.00 25.00 C ATOM 0 HA LEU A 3 -16.350 -1.696 -1.054 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -18.828 -1.832 0.673 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -17.949 -3.275 0.209 1.00 25.00 H new ATOM 0 HG LEU A 3 -16.695 -0.972 1.774 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -16.918 -2.429 3.724 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -18.511 -2.012 3.048 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -17.809 -3.619 2.746 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -14.909 -2.661 2.169 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -15.790 -3.835 1.163 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -15.119 -2.360 0.427 1.00 25.00 H new ATOM 48 N LYS A 4 -19.412 -1.630 -2.269 1.00 25.00 N ATOM 49 CA LYS A 4 -20.220 -2.114 -3.396 1.00 25.00 C ATOM 50 C LYS A 4 -19.559 -1.712 -4.741 1.00 25.00 C ATOM 51 O LYS A 4 -19.534 -2.508 -5.692 1.00 25.00 O ATOM 52 CB LYS A 4 -21.621 -1.502 -3.314 1.00 25.00 C ATOM 53 CG LYS A 4 -22.613 -2.062 -4.309 1.00 25.00 C ATOM 54 CD LYS A 4 -23.960 -1.354 -4.208 1.00 25.00 C ATOM 55 CE LYS A 4 -24.993 -2.026 -5.111 1.00 25.00 C ATOM 56 NZ LYS A 4 -26.286 -1.276 -5.040 1.00 25.00 N ATOM 0 H LYS A 4 -19.851 -0.906 -1.700 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.287 -3.201 -3.345 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -22.011 -1.654 -2.308 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -21.542 -0.426 -3.466 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -22.218 -1.954 -5.319 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -22.747 -3.129 -4.131 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -24.308 -1.369 -3.175 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -23.848 -0.307 -4.491 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -24.631 -2.050 -6.139 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -25.143 -3.060 -4.801 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -26.988 -1.735 -5.655 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -26.633 -1.275 -4.060 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -26.137 -0.296 -5.356 1.00 25.00 H new ATOM 70 N TRP A 5 -19.001 -0.507 -4.803 1.00 25.00 N ATOM 71 CA TRP A 5 -18.327 -0.017 -6.013 1.00 25.00 C ATOM 72 C TRP A 5 -17.158 -0.944 -6.353 1.00 25.00 C ATOM 73 O TRP A 5 -16.965 -1.317 -7.521 1.00 25.00 O ATOM 74 CB TRP A 5 -17.833 1.418 -5.792 1.00 25.00 C ATOM 75 CG TRP A 5 -17.116 1.972 -6.934 1.00 25.00 C ATOM 76 CD1 TRP A 5 -17.621 2.595 -8.043 1.00 25.00 C ATOM 77 CD2 TRP A 5 -15.679 1.964 -7.138 1.00 25.00 C ATOM 78 NE1 TRP A 5 -16.638 2.968 -8.910 1.00 25.00 N ATOM 79 CE2 TRP A 5 -15.433 2.617 -8.386 1.00 25.00 C ATOM 80 CE3 TRP A 5 -14.581 1.519 -6.390 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -14.142 2.844 -8.865 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -13.299 1.735 -6.882 1.00 25.00 C ATOM 83 CH2 TRP A 5 -13.082 2.410 -8.106 1.00 25.00 C ATOM 0 H TRP A 5 -19.000 0.156 -4.028 1.00 25.00 H new ATOM 0 HA TRP A 5 -19.029 -0.013 -6.847 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.687 2.056 -5.566 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -17.180 1.438 -4.919 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -18.673 2.770 -8.211 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -16.782 3.434 -9.806 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -14.728 1.016 -5.446 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -13.980 3.347 -9.807 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -12.450 1.380 -6.317 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -12.073 2.586 -8.448 1.00 25.00 H new ATOM 94 N ILE A 6 -16.440 -1.405 -5.317 1.00 25.00 N ATOM 95 CA ILE A 6 -15.314 -2.337 -5.495 1.00 25.00 C ATOM 96 C ILE A 6 -15.820 -3.705 -5.941 1.00 25.00 C ATOM 97 O ILE A 6 -15.327 -4.298 -6.885 1.00 25.00 O ATOM 98 CB ILE A 6 -14.464 -2.485 -4.193 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.797 -1.134 -3.868 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.401 -3.555 -4.357 1.00 25.00 C ATOM 101 CD1 ILE A 6 -13.198 -1.052 -2.487 1.00 25.00 C ATOM 0 H ILE A 6 -16.619 -1.148 -4.346 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.669 -1.918 -6.268 1.00 25.00 H new ATOM 0 HB ILE A 6 -15.122 -2.782 -3.377 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -13.014 -0.943 -4.602 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -14.537 -0.341 -3.978 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -12.823 -3.638 -3.436 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -13.878 -4.511 -4.574 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.737 -3.286 -5.179 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -12.750 -0.069 -2.342 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -13.978 -1.209 -1.742 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -12.432 -1.819 -2.377 1.00 25.00 H new ATOM 113 N LYS A 7 -16.866 -4.194 -5.279 1.00 25.00 N ATOM 114 CA LYS A 7 -17.448 -5.501 -5.612 1.00 25.00 C ATOM 115 C LYS A 7 -18.041 -5.511 -6.995 1.00 25.00 C ATOM 116 O LYS A 7 -18.009 -6.542 -7.655 1.00 25.00 O ATOM 117 CB LYS A 7 -18.507 -5.919 -4.584 1.00 25.00 C ATOM 118 CG LYS A 7 -17.918 -6.265 -3.253 1.00 25.00 C ATOM 119 CD LYS A 7 -19.001 -6.220 -2.210 1.00 25.00 C ATOM 120 CE LYS A 7 -18.412 -6.294 -0.819 1.00 25.00 C ATOM 121 NZ LYS A 7 -19.439 -5.994 0.211 1.00 25.00 N ATOM 0 H LYS A 7 -17.330 -3.710 -4.510 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.633 -6.224 -5.586 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -19.225 -5.109 -4.459 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -19.059 -6.778 -4.966 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -17.469 -7.258 -3.287 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -17.123 -5.564 -3.000 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -19.577 -5.301 -2.317 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -19.692 -7.049 -2.361 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -17.999 -7.288 -0.647 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -17.587 -5.587 -0.732 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -19.010 -6.051 1.156 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -19.814 -5.036 0.059 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -20.214 -6.684 0.140 1.00 25.00 H new ATOM 135 N THR A 8 -18.523 -4.365 -7.464 1.00 25.00 N ATOM 136 CA THR A 8 -19.008 -4.246 -8.825 1.00 25.00 C ATOM 137 C THR A 8 -17.854 -4.492 -9.806 1.00 25.00 C ATOM 138 O THR A 8 -18.004 -5.262 -10.776 1.00 25.00 O ATOM 139 CB THR A 8 -19.645 -2.843 -9.086 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.675 -2.554 -8.141 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.308 -2.750 -10.439 1.00 25.00 C ATOM 0 H THR A 8 -18.586 -3.507 -6.917 1.00 25.00 H new ATOM 0 HA THR A 8 -19.785 -4.996 -8.977 1.00 25.00 H new ATOM 0 HB THR A 8 -18.813 -2.143 -9.012 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.282 -2.453 -7.249 1.00 25.00 H new ATOM 0 HG21 THR A 8 -20.734 -1.755 -10.568 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.569 -2.933 -11.219 1.00 25.00 H new ATOM 0 HG23 THR A 8 -21.100 -3.495 -10.508 1.00 25.00 H new ATOM 149 N LEU A 9 -16.713 -3.864 -9.540 1.00 25.00 N ATOM 150 CA LEU A 9 -15.525 -4.063 -10.398 1.00 25.00 C ATOM 151 C LEU A 9 -14.936 -5.462 -10.274 1.00 25.00 C ATOM 152 O LEU A 9 -14.416 -5.979 -11.246 1.00 25.00 O ATOM 153 CB LEU A 9 -14.413 -3.058 -10.040 1.00 25.00 C ATOM 154 CG LEU A 9 -14.749 -1.594 -10.349 1.00 25.00 C ATOM 155 CD1 LEU A 9 -13.632 -0.708 -9.826 1.00 25.00 C ATOM 156 CD2 LEU A 9 -14.895 -1.362 -11.857 1.00 25.00 C ATOM 0 H LEU A 9 -16.575 -3.224 -8.758 1.00 25.00 H new ATOM 0 HA LEU A 9 -15.874 -3.912 -11.420 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -14.189 -3.149 -8.977 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.507 -3.331 -10.582 1.00 25.00 H new ATOM 0 HG LEU A 9 -15.696 -1.352 -9.866 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -13.864 0.335 -10.042 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -13.535 -0.843 -8.749 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -12.695 -0.980 -10.311 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -15.133 -0.315 -12.043 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -13.960 -1.616 -12.356 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -15.696 -1.991 -12.246 1.00 25.00 H new ATOM 168 N LEU A 10 -15.031 -6.092 -9.115 1.00 25.00 N ATOM 169 CA LEU A 10 -14.501 -7.435 -8.935 1.00 25.00 C ATOM 170 C LEU A 10 -15.372 -8.427 -9.711 1.00 25.00 C ATOM 171 O LEU A 10 -14.900 -9.407 -10.300 1.00 25.00 O ATOM 172 CB LEU A 10 -14.464 -7.830 -7.469 1.00 25.00 C ATOM 173 CG LEU A 10 -13.389 -7.123 -6.619 1.00 25.00 C ATOM 174 CD1 LEU A 10 -13.621 -7.342 -5.122 1.00 25.00 C ATOM 175 CD2 LEU A 10 -12.010 -7.659 -7.005 1.00 25.00 C ATOM 0 H LEU A 10 -15.470 -5.696 -8.284 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.478 -7.452 -9.312 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -15.441 -7.626 -7.031 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -14.304 -8.906 -7.404 1.00 25.00 H new ATOM 0 HG LEU A 10 -13.449 -6.052 -6.815 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -12.844 -6.829 -4.555 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -14.597 -6.944 -4.843 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -13.588 -8.409 -4.901 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -11.246 -7.162 -6.407 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -11.973 -8.733 -6.822 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -11.827 -7.464 -8.062 1.00 25.00 H new