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 16.636 34.213 27.740 1.00 0.00 N ATOM 16 CA PRO A 2 16.912 35.322 28.633 1.00 0.00 C ATOM 17 C PRO A 2 16.923 36.668 27.933 1.00 0.00 C ATOM 18 O PRO A 2 16.775 37.735 28.520 1.00 0.00 O ATOM 19 CB PRO A 2 18.299 35.070 29.219 1.00 0.00 C ATOM 20 CG PRO A 2 18.476 33.573 29.000 1.00 0.00 C ATOM 21 CD PRO A 2 17.726 33.258 27.711 1.00 0.00 C ATOM 0 HA PRO A 2 16.125 35.368 29.385 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.068 35.650 28.708 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.349 35.335 30.275 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.531 33.311 28.914 1.00 0.00 H new ATOM 0 HG3 PRO A 2 18.073 33.004 29.838 1.00 0.00 H new ATOM 0 HD2 PRO A 2 18.357 33.389 26.832 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.364 32.230 27.693 1.00 0.00 H new ATOM 29 N TYR A 3 17.264 36.625 26.644 1.00 0.00 N ATOM 30 CA TYR A 3 17.515 37.873 25.934 1.00 0.00 C ATOM 31 C TYR A 3 17.488 37.638 24.429 1.00 0.00 C ATOM 32 O TYR A 3 18.053 36.677 23.923 1.00 0.00 O ATOM 33 CB TYR A 3 18.941 38.317 26.225 1.00 0.00 C ATOM 34 CG TYR A 3 19.245 39.642 25.556 1.00 0.00 C ATOM 35 CD1 TYR A 3 18.641 40.801 26.065 1.00 0.00 C ATOM 36 CD2 TYR A 3 20.140 39.757 24.486 1.00 0.00 C ATOM 37 CE1 TYR A 3 18.784 42.043 25.451 1.00 0.00 C ATOM 38 CE2 TYR A 3 20.319 41.007 23.875 1.00 0.00 C ATOM 39 CZ TYR A 3 19.639 42.151 24.337 1.00 0.00 C ATOM 40 OH TYR A 3 19.820 43.351 23.712 1.00 0.00 O ATOM 0 H TYR A 3 17.369 35.774 26.091 1.00 0.00 H new ATOM 0 HA TYR A 3 16.762 38.597 26.246 1.00 0.00 H new ATOM 0 HB2 TYR A 3 19.085 38.408 27.302 1.00 0.00 H new ATOM 0 HB3 TYR A 3 19.641 37.559 25.873 1.00 0.00 H new ATOM 0 HD1 TYR A 3 18.045 40.728 26.963 1.00 0.00 H new ATOM 0 HD2 TYR A 3 20.686 38.894 24.135 1.00 0.00 H new ATOM 0 HE1 TYR A 3 18.250 42.906 25.822 1.00 0.00 H new ATOM 0 HE2 TYR A 3 20.991 41.094 23.034 1.00 0.00 H new ATOM 0 HH TYR A 3 20.444 43.240 22.964 1.00 0.00 H new ATOM 68 N PRO A 5 14.878 38.430 20.542 1.00 0.00 N ATOM 69 CA PRO A 5 13.631 38.900 19.990 1.00 0.00 C ATOM 70 C PRO A 5 12.470 38.089 20.550 1.00 0.00 C ATOM 71 O PRO A 5 12.668 36.975 21.018 1.00 0.00 O ATOM 72 CB PRO A 5 13.820 38.836 18.475 1.00 0.00 C ATOM 73 CG PRO A 5 14.722 37.621 18.291 1.00 0.00 C ATOM 74 CD PRO A 5 15.626 37.738 19.510 1.00 0.00 C ATOM 0 HA PRO A 5 13.374 39.923 20.264 1.00 0.00 H new ATOM 0 HB2 PRO A 5 12.870 38.715 17.955 1.00 0.00 H new ATOM 0 HB3 PRO A 5 14.282 39.744 18.088 1.00 0.00 H new ATOM 0 HG2 PRO A 5 14.159 36.688 18.284 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.283 37.662 17.357 1.00 0.00 H new ATOM 0 HD2 PRO A 5 15.933 36.751 19.856 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.535 38.286 19.262 1.00 0.00 H new ATOM 82 N LYS A 6 11.213 38.522 20.412 1.00 0.00 N ATOM 83 CA LYS A 6 10.031 37.741 20.707 1.00 0.00 C ATOM 84 C LYS A 6 9.872 36.427 19.954 1.00 0.00 C ATOM 85 O LYS A 6 9.209 35.519 20.459 1.00 0.00 O ATOM 86 CB LYS A 6 8.772 38.509 20.339 1.00 0.00 C ATOM 87 CG LYS A 6 8.562 39.633 21.345 1.00 0.00 C ATOM 88 CD LYS A 6 7.466 40.584 20.871 1.00 0.00 C ATOM 89 CE LYS A 6 7.558 41.931 21.595 1.00 0.00 C ATOM 90 NZ LYS A 6 6.487 42.844 21.185 1.00 0.00 N1+ ATOM 0 H LYS A 6 10.994 39.461 20.079 1.00 0.00 H new ATOM 0 HA LYS A 6 10.162 37.535 21.769 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.861 38.917 19.332 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.911 37.841 20.337 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.293 39.214 22.315 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.493 40.183 21.483 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.553 40.738 19.796 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.488 40.137 21.050 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.505 41.769 22.672 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.525 42.389 21.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.583 43.744 21.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.552 43.019 20.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.564 42.418 21.405 1.00 0.00 H new ATOM 104 N ASP A 7 10.470 36.350 18.759 1.00 0.00 N ATOM 105 CA ASP A 7 10.583 35.095 18.041 1.00 0.00 C ATOM 106 C ASP A 7 11.358 33.981 18.737 1.00 0.00 C ATOM 107 O ASP A 7 11.197 32.830 18.356 1.00 0.00 O ATOM 108 CB ASP A 7 11.065 35.454 16.633 1.00 0.00 C ATOM 109 CG ASP A 7 10.370 36.631 15.961 1.00 0.00 C ATOM 110 OD1 ASP A 7 9.433 36.523 15.140 1.00 0.00 O ATOM 111 OD2 ASP A 7 10.725 37.774 16.300 1.00 0.00 O1- ATOM 0 H ASP A 7 10.881 37.149 18.276 1.00 0.00 H new ATOM 0 HA ASP A 7 9.607 34.611 17.999 1.00 0.00 H new ATOM 0 HB2 ASP A 7 12.132 35.669 16.681 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.945 34.577 15.997 1.00 0.00 H new ATOM 116 N LEU A 8 12.197 34.311 19.721 1.00 0.00 N ATOM 117 CA LEU A 8 13.101 33.385 20.383 1.00 0.00 C ATOM 118 C LEU A 8 12.870 33.180 21.865 1.00 0.00 C ATOM 119 O LEU A 8 12.868 32.061 22.378 1.00 0.00 O ATOM 120 CB LEU A 8 14.563 33.739 20.098 1.00 0.00 C ATOM 121 CG LEU A 8 14.984 33.583 18.641 1.00 0.00 C ATOM 122 CD1 LEU A 8 16.427 34.062 18.480 1.00 0.00 C ATOM 123 CD2 LEU A 8 14.966 32.132 18.165 1.00 0.00 C ATOM 0 H LEU A 8 12.264 35.261 20.086 1.00 0.00 H new ATOM 0 HA LEU A 8 12.863 32.419 19.938 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.739 34.770 20.405 1.00 0.00 H new ATOM 0 HB3 LEU A 8 15.202 33.109 20.716 1.00 0.00 H new ATOM 0 HG LEU A 8 14.271 34.164 18.056 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.733 33.952 17.440 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.497 35.110 18.770 1.00 0.00 H new ATOM 0 HD13 LEU A 8 17.081 33.465 19.115 1.00 0.00 H new ATOM 0 HD21 LEU A 8 15.275 32.088 17.121 1.00 0.00 H new ATOM 0 HD22 LEU A 8 15.652 31.541 18.772 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.958 31.730 18.262 1.00 0.00 H new