USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 69 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 Set 1.1: A 4 THR OG1 : rot 112:sc= 1.85 USER MOD Set 1.2: A 6 SER OG : rot 110:sc= 0.689 USER MOD Single : A 5 LYS NZ :NH3+ 165:sc= -1.89 (180deg=-2.03!) USER MOD ----------------------------------------------------------------- ATOM 34 N CYS A 3 8.978 -1.624 3.074 1.00 0.00 N ATOM 35 CA CYS A 3 8.928 -0.414 2.248 1.00 0.00 C ATOM 36 C CYS A 3 9.993 0.589 2.687 1.00 0.00 C ATOM 37 O CYS A 3 10.140 0.869 3.878 1.00 0.00 O ATOM 38 CB CYS A 3 7.540 0.232 2.314 1.00 0.00 C ATOM 39 SG CYS A 3 6.177 -0.861 1.785 1.00 0.00 S ATOM 0 HA CYS A 3 9.129 -0.706 1.217 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.352 0.558 3.337 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.538 1.125 1.689 1.00 0.00 H new ATOM 44 N THR A 4 10.734 1.127 1.714 1.00 0.00 N ATOM 45 CA THR A 4 11.789 2.102 1.997 1.00 0.00 C ATOM 46 C THR A 4 11.209 3.408 2.540 1.00 0.00 C ATOM 47 O THR A 4 10.015 3.679 2.391 1.00 0.00 O ATOM 48 CB THR A 4 12.637 2.413 0.744 1.00 0.00 C ATOM 49 OG1 THR A 4 11.808 2.960 -0.289 1.00 0.00 O ATOM 50 CG2 THR A 4 13.332 1.159 0.228 1.00 0.00 C ATOM 0 H THR A 4 10.622 0.904 0.725 1.00 0.00 H new ATOM 0 HA THR A 4 12.430 1.648 2.753 1.00 0.00 H new ATOM 0 HB THR A 4 13.398 3.141 1.025 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.040 3.902 -0.430 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.922 1.407 -0.654 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.988 0.761 1.003 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.584 0.410 -0.034 1.00 0.00 H new ATOM 58 N LYS A 5 12.063 4.215 3.170 1.00 0.00 N ATOM 59 CA LYS A 5 11.638 5.496 3.739 1.00 0.00 C ATOM 60 C LYS A 5 11.602 6.614 2.682 1.00 0.00 C ATOM 61 O LYS A 5 11.741 7.793 3.015 1.00 0.00 O ATOM 62 CB LYS A 5 12.549 5.903 4.915 1.00 0.00 C ATOM 63 CG LYS A 5 13.912 6.479 4.519 1.00 0.00 C ATOM 64 CD LYS A 5 14.850 5.462 3.867 1.00 0.00 C ATOM 65 CE LYS A 5 15.357 4.411 4.855 1.00 0.00 C ATOM 66 NZ LYS A 5 14.454 3.228 4.967 1.00 0.00 N ATOM 0 H LYS A 5 13.053 4.005 3.300 1.00 0.00 H new ATOM 0 HA LYS A 5 10.622 5.359 4.110 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.024 6.641 5.521 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.712 5.029 5.546 1.00 0.00 H new ATOM 0 HG2 LYS A 5 13.758 7.310 3.830 1.00 0.00 H new ATOM 0 HG3 LYS A 5 14.395 6.886 5.407 1.00 0.00 H new ATOM 0 HD2 LYS A 5 14.329 4.965 3.049 1.00 0.00 H new ATOM 0 HD3 LYS A 5 15.701 5.986 3.431 1.00 0.00 H new ATOM 0 HE2 LYS A 5 16.347 4.077 4.544 1.00 0.00 H new ATOM 0 HE3 LYS A 5 15.469 4.869 5.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 14.957 2.451 5.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.613 3.485 5.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.162 2.923 4.017 1.00 0.00 H new ATOM 80 N SER A 6 11.396 6.246 1.413 1.00 0.00 N ATOM 81 CA SER A 6 11.327 7.224 0.330 1.00 0.00 C ATOM 82 C SER A 6 9.883 7.433 -0.122 1.00 0.00 C ATOM 83 O SER A 6 8.957 6.831 0.426 1.00 0.00 O ATOM 84 CB SER A 6 12.188 6.773 -0.853 1.00 0.00 C ATOM 85 OG SER A 6 11.736 5.536 -1.377 1.00 0.00 O ATOM 0 H SER A 6 11.275 5.278 1.114 1.00 0.00 H new ATOM 0 HA SER A 6 11.712 8.172 0.705 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.163 7.532 -1.634 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.226 6.678 -0.535 1.00 0.00 H new ATOM 0 HG SER A 6 11.333 5.682 -2.259 1.00 0.00 H new ATOM 91 N ILE A 7 9.699 8.286 -1.128 1.00 0.00 N ATOM 92 CA ILE A 7 8.369 8.573 -1.659 1.00 0.00 C ATOM 93 C ILE A 7 8.409 8.694 -3.184 1.00 0.00 C ATOM 94 O ILE A 7 9.026 9.616 -3.721 1.00 0.00 O ATOM 95 CB ILE A 7 7.779 9.883 -1.074 1.00 0.00 C ATOM 96 CG1 ILE A 7 7.679 9.819 0.456 1.00 0.00 C ATOM 97 CG2 ILE A 7 6.408 10.165 -1.678 1.00 0.00 C ATOM 98 CD1 ILE A 7 9.006 9.986 1.169 1.00 0.00 C ATOM 0 H ILE A 7 10.455 8.790 -1.592 1.00 0.00 H new ATOM 0 HA ILE A 7 7.731 7.739 -1.366 1.00 0.00 H new ATOM 0 HB ILE A 7 8.457 10.696 -1.333 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.995 10.595 0.798 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.243 8.862 0.741 1.00 0.00 H new ATOM 0 HG21 ILE A 7 6.008 11.087 -1.257 1.00 0.00 H new ATOM 0 HG22 ILE A 7 6.501 10.270 -2.759 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.733 9.340 -1.450 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.850 9.929 2.246 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.688 9.194 0.859 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.436 10.955 0.916 1.00 0.00 H new ATOM 110 N PRO A 8 7.741 7.771 -3.906 1.00 0.00 N ATOM 111 CA PRO A 8 6.993 6.654 -3.310 1.00 0.00 C ATOM 112 C PRO A 8 7.919 5.584 -2.724 1.00 0.00 C ATOM 113 O PRO A 8 8.952 5.265 -3.313 1.00 0.00 O ATOM 114 CB PRO A 8 6.194 6.072 -4.490 1.00 0.00 C ATOM 115 CG PRO A 8 6.371 7.036 -5.619 1.00 0.00 C ATOM 116 CD PRO A 8 7.673 7.737 -5.370 1.00 0.00 C ATOM 0 HA PRO A 8 6.369 6.987 -2.481 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.562 5.082 -4.760 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.141 5.962 -4.232 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.386 6.516 -6.577 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.546 7.748 -5.656 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.514 7.196 -5.803 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.683 8.739 -5.800 1.00 0.00 H new ATOM 124 N PRO A 9 7.562 5.013 -1.553 1.00 0.00 N ATOM 125 CA PRO A 9 8.372 3.974 -0.898 1.00 0.00 C ATOM 126 C PRO A 9 8.494 2.705 -1.736 1.00 0.00 C ATOM 127 O PRO A 9 7.491 2.164 -2.207 1.00 0.00 O ATOM 128 CB PRO A 9 7.602 3.663 0.392 1.00 0.00 C ATOM 129 CG PRO A 9 6.218 4.159 0.151 1.00 0.00 C ATOM 130 CD PRO A 9 6.350 5.332 -0.778 1.00 0.00 C ATOM 0 HA PRO A 9 9.393 4.319 -0.737 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.606 2.594 0.605 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.054 4.160 1.250 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.597 3.380 -0.291 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.742 4.454 1.086 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.476 5.436 -1.422 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.457 6.269 -0.231 1.00 0.00 H new ATOM 138 N ILE A 10 9.724 2.218 -1.892 1.00 0.00 N ATOM 139 CA ILE A 10 9.969 0.992 -2.640 1.00 0.00 C ATOM 140 C ILE A 10 9.686 -0.197 -1.744 1.00 0.00 C ATOM 141 O ILE A 10 10.452 -0.494 -0.825 1.00 0.00 O ATOM 142 CB ILE A 10 11.417 0.913 -3.179 1.00 0.00 C ATOM 143 CG1 ILE A 10 11.614 1.901 -4.331 1.00 0.00 C ATOM 144 CG2 ILE A 10 11.747 -0.502 -3.640 1.00 0.00 C ATOM 145 CD1 ILE A 10 11.111 3.293 -4.031 1.00 0.00 C ATOM 0 H ILE A 10 10.563 2.655 -1.510 1.00 0.00 H new ATOM 0 HA ILE A 10 9.305 0.985 -3.504 1.00 0.00 H new ATOM 0 HB ILE A 10 12.095 1.179 -2.368 1.00 0.00 H new ATOM 0 HG12 ILE A 10 12.675 1.953 -4.576 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.101 1.522 -5.215 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.770 -0.533 -4.015 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.647 -1.191 -2.801 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.060 -0.795 -4.434 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.285 3.936 -4.893 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.043 3.255 -3.816 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.641 3.693 -3.167 1.00 0.00 H new ATOM 157 N CYS A 11 8.565 -0.852 -1.997 1.00 0.00 N ATOM 158 CA CYS A 11 8.164 -1.992 -1.188 1.00 0.00 C ATOM 159 C CYS A 11 8.644 -3.317 -1.783 1.00 0.00 C ATOM 160 O CYS A 11 8.362 -3.635 -2.940 1.00 0.00 O ATOM 161 CB CYS A 11 6.647 -2.009 -0.998 1.00 0.00 C ATOM 162 SG CYS A 11 5.982 -0.505 -0.206 1.00 0.00 S ATOM 0 H CYS A 11 7.920 -0.616 -2.751 1.00 0.00 H new ATOM 0 HA CYS A 11 8.641 -1.881 -0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.171 -2.136 -1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.376 -2.875 -0.394 1.00 0.00 H new