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+ 165:sc= 0 (180deg=-0.18) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 16.618 34.098 27.988 1.00 0.00 N ATOM 16 CA PRO A 2 17.215 35.182 28.741 1.00 0.00 C ATOM 17 C PRO A 2 17.402 36.511 28.015 1.00 0.00 C ATOM 18 O PRO A 2 17.320 37.607 28.579 1.00 0.00 O ATOM 19 CB PRO A 2 18.523 34.625 29.275 1.00 0.00 C ATOM 20 CG PRO A 2 18.534 33.118 29.053 1.00 0.00 C ATOM 21 CD PRO A 2 17.571 33.002 27.868 1.00 0.00 C ATOM 0 HA PRO A 2 16.519 35.479 29.525 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.368 35.089 28.766 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.626 34.852 30.336 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.529 32.741 28.817 1.00 0.00 H new ATOM 0 HG3 PRO A 2 18.184 32.568 29.927 1.00 0.00 H new ATOM 0 HD2 PRO A 2 18.112 33.062 26.924 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.057 32.041 27.880 1.00 0.00 H new ATOM 29 N TYR A 3 17.583 36.562 26.699 1.00 0.00 N ATOM 30 CA TYR A 3 17.605 37.749 25.863 1.00 0.00 C ATOM 31 C TYR A 3 17.534 37.398 24.391 1.00 0.00 C ATOM 32 O TYR A 3 18.164 36.438 23.939 1.00 0.00 O ATOM 33 CB TYR A 3 18.944 38.467 26.058 1.00 0.00 C ATOM 34 CG TYR A 3 19.076 39.772 25.308 1.00 0.00 C ATOM 35 CD1 TYR A 3 18.055 40.719 25.423 1.00 0.00 C ATOM 36 CD2 TYR A 3 20.180 40.045 24.488 1.00 0.00 C ATOM 37 CE1 TYR A 3 18.144 41.895 24.661 1.00 0.00 C ATOM 38 CE2 TYR A 3 20.299 41.229 23.741 1.00 0.00 C ATOM 39 CZ TYR A 3 19.228 42.139 23.803 1.00 0.00 C ATOM 40 OH TYR A 3 19.288 43.260 23.024 1.00 0.00 O ATOM 0 H TYR A 3 17.728 35.712 26.154 1.00 0.00 H new ATOM 0 HA TYR A 3 16.749 38.361 26.146 1.00 0.00 H new ATOM 0 HB2 TYR A 3 19.086 38.659 27.121 1.00 0.00 H new ATOM 0 HB3 TYR A 3 19.747 37.800 25.744 1.00 0.00 H new ATOM 0 HD1 TYR A 3 17.217 40.550 26.083 1.00 0.00 H new ATOM 0 HD2 TYR A 3 20.973 39.314 24.428 1.00 0.00 H new ATOM 0 HE1 TYR A 3 17.358 42.631 24.737 1.00 0.00 H new ATOM 0 HE2 TYR A 3 21.176 41.432 23.144 1.00 0.00 H new ATOM 0 HH TYR A 3 20.116 43.250 22.500 1.00 0.00 H new ATOM 68 N PRO A 5 14.734 38.332 20.487 1.00 0.00 N ATOM 69 CA PRO A 5 13.425 38.801 20.094 1.00 0.00 C ATOM 70 C PRO A 5 12.246 38.005 20.611 1.00 0.00 C ATOM 71 O PRO A 5 12.408 36.899 21.135 1.00 0.00 O ATOM 72 CB PRO A 5 13.422 38.959 18.573 1.00 0.00 C ATOM 73 CG PRO A 5 14.457 37.909 18.157 1.00 0.00 C ATOM 74 CD PRO A 5 15.477 37.987 19.286 1.00 0.00 C ATOM 0 HA PRO A 5 13.264 39.761 20.584 1.00 0.00 H new ATOM 0 HB2 PRO A 5 12.441 38.762 18.142 1.00 0.00 H new ATOM 0 HB3 PRO A 5 13.710 39.964 18.264 1.00 0.00 H new ATOM 0 HG2 PRO A 5 14.017 36.915 18.076 1.00 0.00 H new ATOM 0 HG3 PRO A 5 14.904 38.140 17.190 1.00 0.00 H new ATOM 0 HD2 PRO A 5 15.994 37.035 19.409 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.238 38.737 19.071 1.00 0.00 H new ATOM 82 N LYS A 6 11.020 38.457 20.333 1.00 0.00 N ATOM 83 CA LYS A 6 9.719 37.894 20.618 1.00 0.00 C ATOM 84 C LYS A 6 9.421 36.462 20.195 1.00 0.00 C ATOM 85 O LYS A 6 8.551 35.880 20.849 1.00 0.00 O ATOM 86 CB LYS A 6 8.620 38.795 20.064 1.00 0.00 C ATOM 87 CG LYS A 6 7.572 39.243 21.080 1.00 0.00 C ATOM 88 CD LYS A 6 8.152 40.124 22.174 1.00 0.00 C ATOM 89 CE LYS A 6 7.054 40.923 22.874 1.00 0.00 C ATOM 90 NZ LYS A 6 6.065 40.004 23.457 1.00 0.00 N1+ ATOM 0 H LYS A 6 10.917 39.343 19.838 1.00 0.00 H new ATOM 0 HA LYS A 6 9.740 37.843 21.707 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.083 39.681 19.629 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.115 38.269 19.254 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.781 39.786 20.564 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.112 38.364 21.533 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.678 39.507 22.902 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.886 40.806 21.745 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.488 41.548 23.654 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.568 41.592 22.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.470 40.520 24.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.467 39.612 22.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.557 39.229 23.946 1.00 0.00 H new ATOM 104 N ASP A 7 10.053 35.867 19.183 1.00 0.00 N ATOM 105 CA ASP A 7 10.032 34.429 19.001 1.00 0.00 C ATOM 106 C ASP A 7 11.159 33.652 19.686 1.00 0.00 C ATOM 107 O ASP A 7 10.936 32.552 20.184 1.00 0.00 O ATOM 108 CB ASP A 7 9.983 34.162 17.501 1.00 0.00 C ATOM 109 CG ASP A 7 10.988 34.999 16.727 1.00 0.00 C ATOM 110 OD1 ASP A 7 12.083 35.397 17.169 1.00 0.00 O ATOM 111 OD2 ASP A 7 10.778 35.188 15.512 1.00 0.00 O1- ATOM 0 H ASP A 7 10.588 36.370 18.475 1.00 0.00 H new ATOM 0 HA ASP A 7 9.146 34.048 19.508 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.177 33.105 17.317 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.979 34.371 17.131 1.00 0.00 H new ATOM 116 N LEU A 8 12.311 34.287 19.906 1.00 0.00 N ATOM 117 CA LEU A 8 13.481 33.640 20.451 1.00 0.00 C ATOM 118 C LEU A 8 13.425 33.593 21.973 1.00 0.00 C ATOM 119 O LEU A 8 13.703 32.509 22.490 1.00 0.00 O ATOM 120 CB LEU A 8 14.710 34.294 19.844 1.00 0.00 C ATOM 121 CG LEU A 8 15.993 33.542 20.200 1.00 0.00 C ATOM 122 CD1 LEU A 8 17.008 33.915 19.130 1.00 0.00 C ATOM 123 CD2 LEU A 8 16.697 33.830 21.518 1.00 0.00 C ATOM 0 H LEU A 8 12.448 35.277 19.705 1.00 0.00 H new ATOM 0 HA LEU A 8 13.528 32.586 20.176 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.602 34.334 18.760 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.784 35.323 20.195 1.00 0.00 H new ATOM 0 HG LEU A 8 15.667 32.505 20.278 1.00 0.00 H new ATOM 0 HD11 LEU A 8 17.951 33.406 19.330 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.633 33.613 18.152 1.00 0.00 H new ATOM 0 HD13 LEU A 8 17.168 34.993 19.140 1.00 0.00 H new ATOM 0 HD21 LEU A 8 17.587 33.205 21.599 1.00 0.00 H new ATOM 0 HD22 LEU A 8 16.987 34.880 21.554 1.00 0.00 H new ATOM 0 HD23 LEU A 8 16.023 33.611 22.346 1.00 0.00 H new