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 16.804 34.106 27.865 1.00 0.00 N ATOM 16 CA PRO A 2 17.320 35.187 28.679 1.00 0.00 C ATOM 17 C PRO A 2 17.197 36.546 27.996 1.00 0.00 C ATOM 18 O PRO A 2 16.797 37.551 28.594 1.00 0.00 O ATOM 19 CB PRO A 2 18.795 34.962 28.982 1.00 0.00 C ATOM 20 CG PRO A 2 18.869 33.434 28.906 1.00 0.00 C ATOM 21 CD PRO A 2 17.903 33.162 27.756 1.00 0.00 C ATOM 0 HA PRO A 2 16.722 35.191 29.590 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.446 35.445 28.253 1.00 0.00 H new ATOM 0 HB3 PRO A 2 19.079 35.342 29.963 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.877 33.078 28.693 1.00 0.00 H new ATOM 0 HG3 PRO A 2 18.553 32.958 29.834 1.00 0.00 H new ATOM 0 HD2 PRO A 2 18.409 33.275 26.797 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.533 32.138 27.803 1.00 0.00 H new ATOM 29 N TYR A 3 17.303 36.576 26.668 1.00 0.00 N ATOM 30 CA TYR A 3 17.266 37.821 25.928 1.00 0.00 C ATOM 31 C TYR A 3 17.094 37.622 24.434 1.00 0.00 C ATOM 32 O TYR A 3 17.636 36.706 23.812 1.00 0.00 O ATOM 33 CB TYR A 3 18.668 38.420 26.101 1.00 0.00 C ATOM 34 CG TYR A 3 18.883 39.764 25.450 1.00 0.00 C ATOM 35 CD1 TYR A 3 18.040 40.832 25.801 1.00 0.00 C ATOM 36 CD2 TYR A 3 19.915 39.916 24.526 1.00 0.00 C ATOM 37 CE1 TYR A 3 18.278 42.103 25.260 1.00 0.00 C ATOM 38 CE2 TYR A 3 20.014 41.130 23.827 1.00 0.00 C ATOM 39 CZ TYR A 3 19.257 42.233 24.260 1.00 0.00 C ATOM 40 OH TYR A 3 19.533 43.499 23.827 1.00 0.00 O ATOM 0 H TYR A 3 17.415 35.745 26.088 1.00 0.00 H new ATOM 0 HA TYR A 3 16.435 38.425 26.292 1.00 0.00 H new ATOM 0 HB2 TYR A 3 18.875 38.514 27.167 1.00 0.00 H new ATOM 0 HB3 TYR A 3 19.397 37.718 25.696 1.00 0.00 H new ATOM 0 HD1 TYR A 3 17.216 40.675 26.481 1.00 0.00 H new ATOM 0 HD2 TYR A 3 20.622 39.119 24.351 1.00 0.00 H new ATOM 0 HE1 TYR A 3 17.722 42.963 25.604 1.00 0.00 H new ATOM 0 HE2 TYR A 3 20.663 41.215 22.968 1.00 0.00 H new ATOM 0 HH TYR A 3 20.227 43.464 23.136 1.00 0.00 H new ATOM 68 N PRO A 5 14.857 38.454 20.448 1.00 0.00 N ATOM 69 CA PRO A 5 13.618 38.776 19.774 1.00 0.00 C ATOM 70 C PRO A 5 12.421 38.023 20.335 1.00 0.00 C ATOM 71 O PRO A 5 12.601 37.118 21.150 1.00 0.00 O ATOM 72 CB PRO A 5 13.801 38.455 18.293 1.00 0.00 C ATOM 73 CG PRO A 5 14.835 37.327 18.355 1.00 0.00 C ATOM 74 CD PRO A 5 15.700 37.686 19.558 1.00 0.00 C ATOM 0 HA PRO A 5 13.402 39.833 19.929 1.00 0.00 H new ATOM 0 HB2 PRO A 5 12.871 38.134 17.824 1.00 0.00 H new ATOM 0 HB3 PRO A 5 14.163 39.314 17.728 1.00 0.00 H new ATOM 0 HG2 PRO A 5 14.358 36.355 18.482 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.425 37.276 17.440 1.00 0.00 H new ATOM 0 HD2 PRO A 5 16.071 36.788 20.052 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.571 38.265 19.252 1.00 0.00 H new ATOM 82 N LYS A 6 11.199 38.488 20.072 1.00 0.00 N ATOM 83 CA LYS A 6 9.976 37.968 20.636 1.00 0.00 C ATOM 84 C LYS A 6 9.726 36.485 20.364 1.00 0.00 C ATOM 85 O LYS A 6 9.371 35.779 21.302 1.00 0.00 O ATOM 86 CB LYS A 6 8.715 38.746 20.271 1.00 0.00 C ATOM 87 CG LYS A 6 8.774 40.150 20.867 1.00 0.00 C ATOM 88 CD LYS A 6 7.906 40.240 22.121 1.00 0.00 C ATOM 89 CE LYS A 6 7.895 41.705 22.545 1.00 0.00 C ATOM 90 NZ LYS A 6 6.959 41.897 23.656 1.00 0.00 N1+ ATOM 0 H LYS A 6 11.040 39.268 19.434 1.00 0.00 H new ATOM 0 HA LYS A 6 10.164 38.100 21.701 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.617 38.806 19.187 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.835 38.222 20.642 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.805 40.403 21.113 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.434 40.878 20.130 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.894 39.889 21.917 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.308 39.611 22.915 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.897 42.013 22.845 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.607 42.334 21.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.957 42.898 23.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.002 41.620 23.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.252 41.309 24.462 1.00 0.00 H new ATOM 104 N ASP A 7 10.023 36.005 19.159 1.00 0.00 N ATOM 105 CA ASP A 7 9.891 34.614 18.754 1.00 0.00 C ATOM 106 C ASP A 7 10.904 33.665 19.353 1.00 0.00 C ATOM 107 O ASP A 7 10.750 32.478 19.064 1.00 0.00 O ATOM 108 CB ASP A 7 10.005 34.585 17.228 1.00 0.00 C ATOM 109 CG ASP A 7 9.216 35.418 16.229 1.00 0.00 C ATOM 110 OD1 ASP A 7 8.521 34.868 15.354 1.00 0.00 O ATOM 111 OD2 ASP A 7 9.433 36.651 16.229 1.00 0.00 O1- ATOM 0 H ASP A 7 10.376 36.601 18.410 1.00 0.00 H new ATOM 0 HA ASP A 7 8.930 34.258 19.125 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.053 34.795 17.014 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.823 33.548 16.945 1.00 0.00 H new ATOM 116 N LEU A 8 11.859 34.102 20.182 1.00 0.00 N ATOM 117 CA LEU A 8 12.988 33.282 20.568 1.00 0.00 C ATOM 118 C LEU A 8 12.898 33.120 22.072 1.00 0.00 C ATOM 119 O LEU A 8 13.022 32.056 22.679 1.00 0.00 O ATOM 120 CB LEU A 8 14.366 33.848 20.246 1.00 0.00 C ATOM 121 CG LEU A 8 15.107 33.306 19.028 1.00 0.00 C ATOM 122 CD1 LEU A 8 15.590 31.880 19.267 1.00 0.00 C ATOM 123 CD2 LEU A 8 14.326 33.275 17.724 1.00 0.00 C ATOM 0 H LEU A 8 11.861 35.034 20.597 1.00 0.00 H new ATOM 0 HA LEU A 8 12.916 32.357 19.995 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.261 34.925 20.118 1.00 0.00 H new ATOM 0 HB3 LEU A 8 15.001 33.691 21.118 1.00 0.00 H new ATOM 0 HG LEU A 8 15.921 34.022 18.912 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.114 31.520 18.382 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.267 31.863 20.121 1.00 0.00 H new ATOM 0 HD13 LEU A 8 14.735 31.235 19.469 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.956 32.871 16.932 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.444 32.645 17.843 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.017 34.287 17.461 1.00 0.00 H new