USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 16.592 34.084 27.924 1.00 0.00 N ATOM 16 CA PRO A 2 17.125 35.199 28.701 1.00 0.00 C ATOM 17 C PRO A 2 16.946 36.488 27.919 1.00 0.00 C ATOM 18 O PRO A 2 16.623 37.492 28.564 1.00 0.00 O ATOM 19 CB PRO A 2 18.587 34.894 29.019 1.00 0.00 C ATOM 20 CG PRO A 2 18.502 33.377 29.055 1.00 0.00 C ATOM 21 CD PRO A 2 17.553 33.010 27.907 1.00 0.00 C ATOM 0 HA PRO A 2 16.592 35.328 29.643 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.271 35.261 28.254 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.911 35.322 29.968 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.483 32.923 28.918 1.00 0.00 H new ATOM 0 HG3 PRO A 2 18.119 33.025 30.013 1.00 0.00 H new ATOM 0 HD2 PRO A 2 18.077 32.953 26.953 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.079 32.042 28.069 1.00 0.00 H new ATOM 29 N TYR A 3 17.220 36.530 26.614 1.00 0.00 N ATOM 30 CA TYR A 3 17.322 37.754 25.854 1.00 0.00 C ATOM 31 C TYR A 3 17.346 37.473 24.357 1.00 0.00 C ATOM 32 O TYR A 3 18.139 36.650 23.889 1.00 0.00 O ATOM 33 CB TYR A 3 18.649 38.449 26.158 1.00 0.00 C ATOM 34 CG TYR A 3 18.940 39.724 25.406 1.00 0.00 C ATOM 35 CD1 TYR A 3 18.258 40.852 25.882 1.00 0.00 C ATOM 36 CD2 TYR A 3 19.842 39.841 24.343 1.00 0.00 C ATOM 37 CE1 TYR A 3 18.461 42.085 25.260 1.00 0.00 C ATOM 38 CE2 TYR A 3 20.154 41.082 23.770 1.00 0.00 C ATOM 39 CZ TYR A 3 19.342 42.176 24.164 1.00 0.00 C ATOM 40 OH TYR A 3 19.518 43.405 23.618 1.00 0.00 O ATOM 0 H TYR A 3 17.379 35.692 26.055 1.00 0.00 H new ATOM 0 HA TYR A 3 16.461 38.365 26.127 1.00 0.00 H new ATOM 0 HB2 TYR A 3 18.679 38.670 27.225 1.00 0.00 H new ATOM 0 HB3 TYR A 3 19.455 37.744 25.955 1.00 0.00 H new ATOM 0 HD1 TYR A 3 17.583 40.768 26.721 1.00 0.00 H new ATOM 0 HD2 TYR A 3 20.311 38.950 23.953 1.00 0.00 H new ATOM 0 HE1 TYR A 3 17.946 42.964 25.617 1.00 0.00 H new ATOM 0 HE2 TYR A 3 20.967 41.198 23.068 1.00 0.00 H new ATOM 0 HH TYR A 3 20.148 43.343 22.870 1.00 0.00 H new ATOM 68 N PRO A 5 14.755 38.427 20.321 1.00 0.00 N ATOM 69 CA PRO A 5 13.476 38.865 19.795 1.00 0.00 C ATOM 70 C PRO A 5 12.354 37.967 20.315 1.00 0.00 C ATOM 71 O PRO A 5 12.615 36.888 20.825 1.00 0.00 O ATOM 72 CB PRO A 5 13.650 38.789 18.279 1.00 0.00 C ATOM 73 CG PRO A 5 14.659 37.658 18.086 1.00 0.00 C ATOM 74 CD PRO A 5 15.590 37.888 19.269 1.00 0.00 C ATOM 0 HA PRO A 5 13.196 39.872 20.105 1.00 0.00 H new ATOM 0 HB2 PRO A 5 12.706 38.573 17.778 1.00 0.00 H new ATOM 0 HB3 PRO A 5 14.020 39.730 17.871 1.00 0.00 H new ATOM 0 HG2 PRO A 5 14.187 36.676 18.118 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.181 37.730 17.132 1.00 0.00 H new ATOM 0 HD2 PRO A 5 16.063 36.957 19.582 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.390 38.581 19.009 1.00 0.00 H new ATOM 82 N LYS A 6 11.109 38.434 20.319 1.00 0.00 N ATOM 83 CA LYS A 6 10.017 37.774 21.010 1.00 0.00 C ATOM 84 C LYS A 6 9.768 36.330 20.609 1.00 0.00 C ATOM 85 O LYS A 6 9.247 35.563 21.418 1.00 0.00 O ATOM 86 CB LYS A 6 8.696 38.549 21.031 1.00 0.00 C ATOM 87 CG LYS A 6 8.811 40.033 21.369 1.00 0.00 C ATOM 88 CD LYS A 6 8.856 40.357 22.866 1.00 0.00 C ATOM 89 CE LYS A 6 8.796 41.859 23.099 1.00 0.00 C ATOM 90 NZ LYS A 6 8.991 42.177 24.516 1.00 0.00 N1+ ATOM 0 H LYS A 6 10.832 39.289 19.837 1.00 0.00 H new ATOM 0 HA LYS A 6 10.401 37.760 22.030 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.222 38.452 20.054 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.031 38.080 21.756 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.713 40.428 20.900 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.965 40.558 20.925 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.021 39.873 23.372 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.770 39.954 23.302 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.562 42.354 22.502 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.833 42.245 22.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.946 43.207 24.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.245 41.722 25.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.921 41.828 24.825 1.00 0.00 H new ATOM 104 N ASP A 7 10.084 35.886 19.384 1.00 0.00 N ATOM 105 CA ASP A 7 9.959 34.525 18.898 1.00 0.00 C ATOM 106 C ASP A 7 11.168 33.673 19.261 1.00 0.00 C ATOM 107 O ASP A 7 11.136 32.467 19.009 1.00 0.00 O ATOM 108 CB ASP A 7 9.780 34.600 17.386 1.00 0.00 C ATOM 109 CG ASP A 7 10.561 35.666 16.623 1.00 0.00 C ATOM 110 OD1 ASP A 7 10.046 36.247 15.646 1.00 0.00 O ATOM 111 OD2 ASP A 7 11.675 36.015 17.069 1.00 0.00 O1- ATOM 0 H ASP A 7 10.455 36.514 18.671 1.00 0.00 H new ATOM 0 HA ASP A 7 9.102 34.044 19.368 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.047 33.629 16.970 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.720 34.753 17.183 1.00 0.00 H new ATOM 116 N LEU A 8 12.176 34.249 19.903 1.00 0.00 N ATOM 117 CA LEU A 8 13.354 33.584 20.443 1.00 0.00 C ATOM 118 C LEU A 8 13.323 33.525 21.954 1.00 0.00 C ATOM 119 O LEU A 8 13.305 32.429 22.532 1.00 0.00 O ATOM 120 CB LEU A 8 14.595 34.373 20.025 1.00 0.00 C ATOM 121 CG LEU A 8 15.890 33.593 19.844 1.00 0.00 C ATOM 122 CD1 LEU A 8 16.531 33.334 21.207 1.00 0.00 C ATOM 123 CD2 LEU A 8 15.737 32.377 18.925 1.00 0.00 C ATOM 0 H LEU A 8 12.194 35.255 20.071 1.00 0.00 H new ATOM 0 HA LEU A 8 13.373 32.565 20.056 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.372 34.880 19.086 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.769 35.148 20.772 1.00 0.00 H new ATOM 0 HG LEU A 8 16.606 34.201 19.290 1.00 0.00 H new ATOM 0 HD11 LEU A 8 17.457 32.776 21.073 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.748 34.285 21.694 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.846 32.757 21.828 1.00 0.00 H new ATOM 0 HD21 LEU A 8 16.695 31.864 18.837 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.997 31.695 19.344 1.00 0.00 H new ATOM 0 HD23 LEU A 8 15.410 32.705 17.939 1.00 0.00 H new