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+ 179:sc= 0 (180deg=-0.0018) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 16.648 34.094 27.905 1.00 0.00 N ATOM 16 CA PRO A 2 17.159 35.224 28.661 1.00 0.00 C ATOM 17 C PRO A 2 17.118 36.537 27.907 1.00 0.00 C ATOM 18 O PRO A 2 16.879 37.596 28.494 1.00 0.00 O ATOM 19 CB PRO A 2 18.568 34.830 29.089 1.00 0.00 C ATOM 20 CG PRO A 2 19.017 33.843 28.019 1.00 0.00 C ATOM 21 CD PRO A 2 17.717 33.167 27.606 1.00 0.00 C ATOM 0 HA PRO A 2 16.522 35.422 29.523 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.228 35.696 29.135 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.571 34.374 30.079 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.493 34.348 27.179 1.00 0.00 H new ATOM 0 HG3 PRO A 2 19.738 33.125 28.410 1.00 0.00 H new ATOM 0 HD2 PRO A 2 17.730 32.922 26.544 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.579 32.231 28.148 1.00 0.00 H new ATOM 29 N TYR A 3 17.402 36.501 26.604 1.00 0.00 N ATOM 30 CA TYR A 3 17.552 37.695 25.795 1.00 0.00 C ATOM 31 C TYR A 3 17.244 37.415 24.339 1.00 0.00 C ATOM 32 O TYR A 3 17.800 36.443 23.828 1.00 0.00 O ATOM 33 CB TYR A 3 19.002 38.094 26.018 1.00 0.00 C ATOM 34 CG TYR A 3 19.283 39.442 25.398 1.00 0.00 C ATOM 35 CD1 TYR A 3 18.758 40.563 26.071 1.00 0.00 C ATOM 36 CD2 TYR A 3 20.154 39.592 24.317 1.00 0.00 C ATOM 37 CE1 TYR A 3 19.097 41.837 25.596 1.00 0.00 C ATOM 38 CE2 TYR A 3 20.432 40.873 23.835 1.00 0.00 C ATOM 39 CZ TYR A 3 19.861 42.013 24.428 1.00 0.00 C ATOM 40 OH TYR A 3 20.081 43.245 23.894 1.00 0.00 O ATOM 0 H TYR A 3 17.534 35.633 26.084 1.00 0.00 H new ATOM 0 HA TYR A 3 16.861 38.492 26.069 1.00 0.00 H new ATOM 0 HB2 TYR A 3 19.216 38.127 27.086 1.00 0.00 H new ATOM 0 HB3 TYR A 3 19.662 37.343 25.584 1.00 0.00 H new ATOM 0 HD1 TYR A 3 18.113 40.444 26.929 1.00 0.00 H new ATOM 0 HD2 TYR A 3 20.608 38.726 23.858 1.00 0.00 H new ATOM 0 HE1 TYR A 3 18.763 42.707 26.141 1.00 0.00 H new ATOM 0 HE2 TYR A 3 21.097 40.990 22.992 1.00 0.00 H new ATOM 0 HH TYR A 3 20.633 43.159 23.089 1.00 0.00 H new ATOM 68 N PRO A 5 14.722 38.397 20.303 1.00 0.00 N ATOM 69 CA PRO A 5 13.387 38.735 19.827 1.00 0.00 C ATOM 70 C PRO A 5 12.250 37.992 20.521 1.00 0.00 C ATOM 71 O PRO A 5 12.468 36.970 21.159 1.00 0.00 O ATOM 72 CB PRO A 5 13.321 38.444 18.330 1.00 0.00 C ATOM 73 CG PRO A 5 14.760 38.210 17.863 1.00 0.00 C ATOM 74 CD PRO A 5 15.477 37.902 19.168 1.00 0.00 C ATOM 0 HA PRO A 5 13.239 39.790 20.058 1.00 0.00 H new ATOM 0 HB2 PRO A 5 12.703 37.568 18.133 1.00 0.00 H new ATOM 0 HB3 PRO A 5 12.871 39.279 17.793 1.00 0.00 H new ATOM 0 HG2 PRO A 5 14.829 37.383 17.156 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.175 39.088 17.368 1.00 0.00 H new ATOM 0 HD2 PRO A 5 15.621 36.826 19.263 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.468 38.356 19.159 1.00 0.00 H new ATOM 82 N LYS A 6 10.996 38.329 20.226 1.00 0.00 N ATOM 83 CA LYS A 6 9.872 37.747 20.924 1.00 0.00 C ATOM 84 C LYS A 6 9.707 36.315 20.459 1.00 0.00 C ATOM 85 O LYS A 6 9.342 35.473 21.277 1.00 0.00 O ATOM 86 CB LYS A 6 8.587 38.527 20.666 1.00 0.00 C ATOM 87 CG LYS A 6 7.228 38.200 21.270 1.00 0.00 C ATOM 88 CD LYS A 6 7.223 38.506 22.773 1.00 0.00 C ATOM 89 CE LYS A 6 5.827 38.380 23.356 1.00 0.00 C ATOM 90 NZ LYS A 6 5.206 37.049 23.200 1.00 0.00 N1+ ATOM 0 H LYS A 6 10.742 39.004 19.505 1.00 0.00 H new ATOM 0 HA LYS A 6 10.066 37.782 21.996 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.800 39.557 20.951 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.444 38.518 19.585 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.452 38.781 20.772 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.994 37.148 21.106 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.898 37.822 23.288 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.601 39.514 22.942 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.869 38.623 24.418 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.184 39.123 22.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.264 37.051 23.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.114 36.825 22.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.802 36.332 23.660 1.00 0.00 H new ATOM 104 N ASP A 7 10.015 35.974 19.201 1.00 0.00 N ATOM 105 CA ASP A 7 10.069 34.607 18.706 1.00 0.00 C ATOM 106 C ASP A 7 11.225 33.836 19.331 1.00 0.00 C ATOM 107 O ASP A 7 11.252 32.612 19.194 1.00 0.00 O ATOM 108 CB ASP A 7 10.071 34.660 17.177 1.00 0.00 C ATOM 109 CG ASP A 7 11.053 35.670 16.603 1.00 0.00 C ATOM 110 OD1 ASP A 7 12.253 35.639 16.947 1.00 0.00 O ATOM 111 OD2 ASP A 7 10.668 36.499 15.748 1.00 0.00 O1- ATOM 0 H ASP A 7 10.238 36.666 18.486 1.00 0.00 H new ATOM 0 HA ASP A 7 9.190 34.038 19.009 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.312 33.671 16.788 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.067 34.904 16.829 1.00 0.00 H new ATOM 116 N LEU A 8 12.285 34.401 19.908 1.00 0.00 N ATOM 117 CA LEU A 8 13.323 33.648 20.576 1.00 0.00 C ATOM 118 C LEU A 8 13.028 33.372 22.048 1.00 0.00 C ATOM 119 O LEU A 8 12.908 32.227 22.476 1.00 0.00 O ATOM 120 CB LEU A 8 14.602 34.444 20.335 1.00 0.00 C ATOM 121 CG LEU A 8 15.844 33.669 20.777 1.00 0.00 C ATOM 122 CD1 LEU A 8 16.167 32.408 19.981 1.00 0.00 C ATOM 123 CD2 LEU A 8 17.147 34.461 20.823 1.00 0.00 C ATOM 0 H LEU A 8 12.440 35.409 19.920 1.00 0.00 H new ATOM 0 HA LEU A 8 13.408 32.639 20.173 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.684 34.689 19.276 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.550 35.388 20.877 1.00 0.00 H new ATOM 0 HG LEU A 8 15.517 33.412 21.784 1.00 0.00 H new ATOM 0 HD11 LEU A 8 17.067 31.944 20.385 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.334 31.709 20.053 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.331 32.670 18.936 1.00 0.00 H new ATOM 0 HD21 LEU A 8 17.958 33.809 21.149 1.00 0.00 H new ATOM 0 HD22 LEU A 8 17.372 34.850 19.830 1.00 0.00 H new ATOM 0 HD23 LEU A 8 17.044 35.290 21.523 1.00 0.00 H new