USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 51 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.163) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 17.040 34.234 27.666 1.00 0.00 N ATOM 16 CA PRO A 2 17.420 35.303 28.563 1.00 0.00 C ATOM 17 C PRO A 2 16.866 36.653 28.146 1.00 0.00 C ATOM 18 O PRO A 2 16.183 37.396 28.863 1.00 0.00 O ATOM 19 CB PRO A 2 18.940 35.347 28.488 1.00 0.00 C ATOM 20 CG PRO A 2 19.374 34.603 27.219 1.00 0.00 C ATOM 21 CD PRO A 2 18.166 33.737 26.899 1.00 0.00 C ATOM 0 HA PRO A 2 17.028 35.113 29.562 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.291 36.379 28.463 1.00 0.00 H new ATOM 0 HB3 PRO A 2 19.379 34.882 29.371 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.603 35.292 26.406 1.00 0.00 H new ATOM 0 HG3 PRO A 2 20.267 34.002 27.389 1.00 0.00 H new ATOM 0 HD2 PRO A 2 17.945 33.771 25.832 1.00 0.00 H new ATOM 0 HD3 PRO A 2 18.367 32.695 27.149 1.00 0.00 H new ATOM 29 N TYR A 3 17.227 36.956 26.898 1.00 0.00 N ATOM 30 CA TYR A 3 16.889 38.225 26.284 1.00 0.00 C ATOM 31 C TYR A 3 17.097 37.948 24.797 1.00 0.00 C ATOM 32 O TYR A 3 17.889 37.068 24.462 1.00 0.00 O ATOM 33 CB TYR A 3 17.756 39.359 26.815 1.00 0.00 C ATOM 34 CG TYR A 3 19.036 38.922 27.494 1.00 0.00 C ATOM 35 CD1 TYR A 3 20.033 38.251 26.778 1.00 0.00 C ATOM 36 CD2 TYR A 3 19.242 39.227 28.851 1.00 0.00 C ATOM 37 CE1 TYR A 3 21.204 37.909 27.468 1.00 0.00 C ATOM 38 CE2 TYR A 3 20.393 38.837 29.545 1.00 0.00 C ATOM 39 CZ TYR A 3 21.443 38.250 28.820 1.00 0.00 C ATOM 40 OH TYR A 3 22.720 38.021 29.255 1.00 0.00 O ATOM 0 H TYR A 3 17.758 36.328 26.294 1.00 0.00 H new ATOM 0 HA TYR A 3 15.876 38.562 26.502 1.00 0.00 H new ATOM 0 HB2 TYR A 3 18.010 40.021 25.987 1.00 0.00 H new ATOM 0 HB3 TYR A 3 17.169 39.944 27.522 1.00 0.00 H new ATOM 0 HD1 TYR A 3 19.905 38.006 25.734 1.00 0.00 H new ATOM 0 HD2 TYR A 3 18.482 39.784 29.379 1.00 0.00 H new ATOM 0 HE1 TYR A 3 21.965 37.355 26.939 1.00 0.00 H new ATOM 0 HE2 TYR A 3 20.472 38.984 30.612 1.00 0.00 H new ATOM 0 HH TYR A 3 22.797 38.285 30.196 1.00 0.00 H new ATOM 68 N PRO A 5 15.156 38.072 20.601 1.00 0.00 N ATOM 69 CA PRO A 5 13.932 38.218 19.834 1.00 0.00 C ATOM 70 C PRO A 5 12.716 37.850 20.666 1.00 0.00 C ATOM 71 O PRO A 5 12.854 37.148 21.667 1.00 0.00 O ATOM 72 CB PRO A 5 14.119 37.195 18.715 1.00 0.00 C ATOM 73 CG PRO A 5 15.612 36.948 18.581 1.00 0.00 C ATOM 74 CD PRO A 5 16.123 37.175 19.999 1.00 0.00 C ATOM 0 HA PRO A 5 13.766 39.238 19.488 1.00 0.00 H new ATOM 0 HB2 PRO A 5 13.595 36.268 18.949 1.00 0.00 H new ATOM 0 HB3 PRO A 5 13.705 37.568 17.778 1.00 0.00 H new ATOM 0 HG2 PRO A 5 15.825 35.938 18.232 1.00 0.00 H new ATOM 0 HG3 PRO A 5 16.073 37.634 17.871 1.00 0.00 H new ATOM 0 HD2 PRO A 5 16.190 36.237 20.550 1.00 0.00 H new ATOM 0 HD3 PRO A 5 17.121 37.614 19.995 1.00 0.00 H new ATOM 82 N LYS A 6 11.541 38.308 20.242 1.00 0.00 N ATOM 83 CA LYS A 6 10.283 37.901 20.829 1.00 0.00 C ATOM 84 C LYS A 6 9.738 36.567 20.334 1.00 0.00 C ATOM 85 O LYS A 6 9.087 35.856 21.094 1.00 0.00 O ATOM 86 CB LYS A 6 9.313 39.075 20.679 1.00 0.00 C ATOM 87 CG LYS A 6 7.868 38.940 21.156 1.00 0.00 C ATOM 88 CD LYS A 6 7.293 40.343 21.282 1.00 0.00 C ATOM 89 CE LYS A 6 5.766 40.270 21.292 1.00 0.00 C ATOM 90 NZ LYS A 6 5.375 39.607 22.545 1.00 0.00 N1+ ATOM 0 H LYS A 6 11.442 38.975 19.477 1.00 0.00 H new ATOM 0 HA LYS A 6 10.438 37.680 21.885 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.749 39.925 21.204 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.282 39.336 19.621 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.285 38.349 20.450 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.828 38.422 22.114 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.651 40.813 22.198 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.633 40.962 20.452 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.332 41.268 21.232 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.401 39.711 20.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.364 39.773 22.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.549 38.585 22.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.935 39.993 23.332 1.00 0.00 H new ATOM 104 N ASP A 7 10.014 36.206 19.086 1.00 0.00 N ATOM 105 CA ASP A 7 9.774 34.903 18.494 1.00 0.00 C ATOM 106 C ASP A 7 10.490 33.813 19.278 1.00 0.00 C ATOM 107 O ASP A 7 9.998 32.683 19.227 1.00 0.00 O ATOM 108 CB ASP A 7 9.919 34.905 16.982 1.00 0.00 C ATOM 109 CG ASP A 7 9.097 35.970 16.275 1.00 0.00 C ATOM 110 OD1 ASP A 7 9.703 36.664 15.437 1.00 0.00 O ATOM 111 OD2 ASP A 7 7.886 36.174 16.524 1.00 0.00 O1- ATOM 0 H ASP A 7 10.436 36.857 18.424 1.00 0.00 H new ATOM 0 HA ASP A 7 8.721 34.640 18.598 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.970 35.047 16.730 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.629 33.926 16.600 1.00 0.00 H new ATOM 116 N LEU A 8 11.608 34.102 19.950 1.00 0.00 N ATOM 117 CA LEU A 8 12.432 33.107 20.615 1.00 0.00 C ATOM 118 C LEU A 8 12.213 33.104 22.125 1.00 0.00 C ATOM 119 O LEU A 8 11.904 32.055 22.681 1.00 0.00 O ATOM 120 CB LEU A 8 13.889 33.344 20.257 1.00 0.00 C ATOM 121 CG LEU A 8 14.392 33.132 18.833 1.00 0.00 C ATOM 122 CD1 LEU A 8 15.920 33.135 18.793 1.00 0.00 C ATOM 123 CD2 LEU A 8 14.008 31.806 18.180 1.00 0.00 C ATOM 0 H LEU A 8 11.966 35.052 20.045 1.00 0.00 H new ATOM 0 HA LEU A 8 12.139 32.117 20.265 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.121 34.374 20.528 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.486 32.702 20.905 1.00 0.00 H new ATOM 0 HG LEU A 8 13.920 33.952 18.292 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.257 32.982 17.768 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.292 34.092 19.159 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.302 32.333 19.424 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.419 31.765 17.171 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.409 30.981 18.769 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.922 31.725 18.133 1.00 0.00 H new