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 16.922 34.173 27.876 1.00 0.00 N ATOM 16 CA PRO A 2 17.279 35.240 28.794 1.00 0.00 C ATOM 17 C PRO A 2 17.328 36.601 28.124 1.00 0.00 C ATOM 18 O PRO A 2 16.992 37.609 28.738 1.00 0.00 O ATOM 19 CB PRO A 2 18.693 34.909 29.274 1.00 0.00 C ATOM 20 CG PRO A 2 19.232 33.955 28.200 1.00 0.00 C ATOM 21 CD PRO A 2 18.019 33.277 27.566 1.00 0.00 C ATOM 0 HA PRO A 2 16.535 35.297 29.589 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.307 35.806 29.357 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.682 34.439 30.257 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.806 34.500 27.451 1.00 0.00 H new ATOM 0 HG3 PRO A 2 19.902 33.216 28.640 1.00 0.00 H new ATOM 0 HD2 PRO A 2 18.145 33.156 26.490 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.853 32.283 27.981 1.00 0.00 H new ATOM 29 N TYR A 3 17.745 36.677 26.858 1.00 0.00 N ATOM 30 CA TYR A 3 17.586 37.871 26.039 1.00 0.00 C ATOM 31 C TYR A 3 17.370 37.507 24.576 1.00 0.00 C ATOM 32 O TYR A 3 17.908 36.533 24.051 1.00 0.00 O ATOM 33 CB TYR A 3 18.912 38.617 26.182 1.00 0.00 C ATOM 34 CG TYR A 3 18.876 39.999 25.579 1.00 0.00 C ATOM 35 CD1 TYR A 3 17.998 41.012 25.971 1.00 0.00 C ATOM 36 CD2 TYR A 3 19.821 40.327 24.588 1.00 0.00 C ATOM 37 CE1 TYR A 3 18.092 42.325 25.494 1.00 0.00 C ATOM 38 CE2 TYR A 3 19.926 41.621 24.070 1.00 0.00 C ATOM 39 CZ TYR A 3 19.081 42.647 24.543 1.00 0.00 C ATOM 40 OH TYR A 3 19.232 43.897 24.033 1.00 0.00 O ATOM 0 H TYR A 3 18.204 35.906 26.374 1.00 0.00 H new ATOM 0 HA TYR A 3 16.724 38.460 26.353 1.00 0.00 H new ATOM 0 HB2 TYR A 3 19.168 38.694 27.239 1.00 0.00 H new ATOM 0 HB3 TYR A 3 19.702 38.038 25.704 1.00 0.00 H new ATOM 0 HD1 TYR A 3 17.213 40.772 26.672 1.00 0.00 H new ATOM 0 HD2 TYR A 3 20.483 39.558 24.218 1.00 0.00 H new ATOM 0 HE1 TYR A 3 17.413 43.084 25.852 1.00 0.00 H new ATOM 0 HE2 TYR A 3 20.657 41.836 23.305 1.00 0.00 H new ATOM 0 HH TYR A 3 19.974 43.902 23.393 1.00 0.00 H new ATOM 68 N PRO A 5 14.695 38.416 20.507 1.00 0.00 N ATOM 69 CA PRO A 5 13.415 38.672 19.875 1.00 0.00 C ATOM 70 C PRO A 5 12.241 37.920 20.491 1.00 0.00 C ATOM 71 O PRO A 5 12.437 36.897 21.146 1.00 0.00 O ATOM 72 CB PRO A 5 13.537 38.422 18.375 1.00 0.00 C ATOM 73 CG PRO A 5 14.503 37.254 18.363 1.00 0.00 C ATOM 74 CD PRO A 5 15.392 37.563 19.571 1.00 0.00 C ATOM 0 HA PRO A 5 13.173 39.720 20.055 1.00 0.00 H new ATOM 0 HB2 PRO A 5 12.580 38.172 17.918 1.00 0.00 H new ATOM 0 HB3 PRO A 5 13.928 39.288 17.842 1.00 0.00 H new ATOM 0 HG2 PRO A 5 13.989 36.299 18.468 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.075 37.208 17.437 1.00 0.00 H new ATOM 0 HD2 PRO A 5 15.683 36.635 20.063 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.309 38.050 19.240 1.00 0.00 H new ATOM 82 N LYS A 6 11.029 38.436 20.328 1.00 0.00 N ATOM 83 CA LYS A 6 9.782 37.831 20.761 1.00 0.00 C ATOM 84 C LYS A 6 9.564 36.443 20.158 1.00 0.00 C ATOM 85 O LYS A 6 8.774 35.634 20.625 1.00 0.00 O ATOM 86 CB LYS A 6 8.558 38.675 20.440 1.00 0.00 C ATOM 87 CG LYS A 6 8.660 40.134 20.884 1.00 0.00 C ATOM 88 CD LYS A 6 7.323 40.799 20.571 1.00 0.00 C ATOM 89 CE LYS A 6 6.126 40.183 21.271 1.00 0.00 C ATOM 90 NZ LYS A 6 4.873 40.950 21.125 1.00 0.00 N1+ ATOM 0 H LYS A 6 10.885 39.334 19.866 1.00 0.00 H new ATOM 0 HA LYS A 6 9.888 37.755 21.843 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.385 38.647 19.364 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.687 38.224 20.915 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.880 40.197 21.950 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.472 40.639 20.361 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.384 41.852 20.845 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.157 40.759 19.495 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.970 39.177 20.880 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.354 40.081 22.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.106 40.462 21.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.000 41.902 21.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.628 41.027 20.117 1.00 0.00 H new ATOM 104 N ASP A 7 10.261 36.196 19.042 1.00 0.00 N ATOM 105 CA ASP A 7 10.284 34.865 18.471 1.00 0.00 C ATOM 106 C ASP A 7 11.145 33.778 19.114 1.00 0.00 C ATOM 107 O ASP A 7 11.043 32.610 18.751 1.00 0.00 O ATOM 108 CB ASP A 7 10.826 34.906 17.046 1.00 0.00 C ATOM 109 CG ASP A 7 10.348 36.098 16.233 1.00 0.00 C ATOM 110 OD1 ASP A 7 9.168 35.955 15.836 1.00 0.00 O ATOM 111 OD2 ASP A 7 11.201 37.004 16.059 1.00 0.00 O1- ATOM 0 H ASP A 7 10.804 36.893 18.532 1.00 0.00 H new ATOM 0 HA ASP A 7 9.238 34.593 18.609 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.915 34.919 17.084 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.536 33.990 16.532 1.00 0.00 H new ATOM 116 N LEU A 8 12.083 34.044 20.024 1.00 0.00 N ATOM 117 CA LEU A 8 12.936 33.125 20.744 1.00 0.00 C ATOM 118 C LEU A 8 12.838 33.233 22.259 1.00 0.00 C ATOM 119 O LEU A 8 12.886 32.190 22.912 1.00 0.00 O ATOM 120 CB LEU A 8 14.350 33.529 20.353 1.00 0.00 C ATOM 121 CG LEU A 8 14.789 33.113 18.948 1.00 0.00 C ATOM 122 CD1 LEU A 8 16.187 33.682 18.744 1.00 0.00 C ATOM 123 CD2 LEU A 8 14.911 31.610 18.769 1.00 0.00 C ATOM 0 H LEU A 8 12.276 35.008 20.295 1.00 0.00 H new ATOM 0 HA LEU A 8 12.647 32.105 20.492 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.436 34.612 20.436 1.00 0.00 H new ATOM 0 HB3 LEU A 8 15.045 33.099 21.074 1.00 0.00 H new ATOM 0 HG LEU A 8 14.039 33.476 18.245 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.548 33.412 17.752 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.155 34.768 18.836 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.860 33.274 19.498 1.00 0.00 H new ATOM 0 HD21 LEU A 8 15.226 31.389 17.749 1.00 0.00 H new ATOM 0 HD22 LEU A 8 15.649 31.219 19.469 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.946 31.141 18.960 1.00 0.00 H new