USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 70 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 -0.520 2.004 -2.791 1.00 15.12 N ATOM 9 CA LEU A 2 -0.223 3.150 -3.644 1.00 35.32 C ATOM 10 C LEU A 2 -1.506 3.854 -4.075 1.00 43.15 C ATOM 11 O LEU A 2 -1.468 4.965 -4.606 1.00 60.50 O ATOM 12 CB LEU A 2 0.566 2.702 -4.876 1.00 14.45 C ATOM 13 CG LEU A 2 1.741 1.760 -4.614 1.00 33.41 C ATOM 14 CD1 LEU A 2 1.280 0.311 -4.645 1.00 34.35 C ATOM 15 CD2 LEU A 2 2.847 1.991 -5.633 1.00 21.22 C ATOM 0 HA LEU A 2 0.380 3.853 -3.070 1.00 35.32 H new ATOM 0 HB2 LEU A 2 -0.122 2.210 -5.564 1.00 14.45 H new ATOM 0 HB3 LEU A 2 0.944 3.590 -5.383 1.00 14.45 H new ATOM 0 HG LEU A 2 2.138 1.973 -3.622 1.00 33.41 H new ATOM 0 HD11 LEU A 2 2.130 -0.345 -4.457 1.00 34.35 H new ATOM 0 HD12 LEU A 2 0.523 0.154 -3.877 1.00 34.35 H new ATOM 0 HD13 LEU A 2 0.857 0.085 -5.624 1.00 34.35 H new ATOM 0 HD21 LEU A 2 3.675 1.312 -5.431 1.00 21.22 H new ATOM 0 HD22 LEU A 2 2.462 1.806 -6.636 1.00 21.22 H new ATOM 0 HD23 LEU A 2 3.197 3.021 -5.563 1.00 21.22 H new ATOM 27 N PHE A 3 -2.640 3.202 -3.843 1.00 10.24 N ATOM 28 CA PHE A 3 -3.935 3.766 -4.206 1.00 44.51 C ATOM 29 C PHE A 3 -4.108 5.160 -3.609 1.00 24.12 C ATOM 30 O PHE A 3 -4.831 5.994 -4.151 1.00 12.22 O ATOM 31 CB PHE A 3 -5.065 2.852 -3.731 1.00 32.42 C ATOM 32 CG PHE A 3 -5.573 1.923 -4.796 1.00 61.24 C ATOM 33 CD1 PHE A 3 -4.690 1.228 -5.607 1.00 24.23 C ATOM 34 CD2 PHE A 3 -6.934 1.745 -4.988 1.00 44.33 C ATOM 35 CE1 PHE A 3 -5.153 0.372 -6.588 1.00 55.10 C ATOM 36 CE2 PHE A 3 -7.403 0.891 -5.968 1.00 33.33 C ATOM 37 CZ PHE A 3 -6.512 0.204 -6.769 1.00 53.23 C ATOM 0 H PHE A 3 -2.689 2.282 -3.405 1.00 10.24 H new ATOM 0 HA PHE A 3 -3.976 3.847 -5.292 1.00 44.51 H new ATOM 0 HB2 PHE A 3 -4.713 2.263 -2.884 1.00 32.42 H new ATOM 0 HB3 PHE A 3 -5.891 3.466 -3.371 1.00 32.42 H new ATOM 0 HD1 PHE A 3 -3.626 1.357 -5.471 1.00 24.23 H new ATOM 0 HD2 PHE A 3 -7.636 2.280 -4.365 1.00 44.33 H new ATOM 0 HE1 PHE A 3 -4.454 -0.165 -7.212 1.00 55.10 H new ATOM 0 HE2 PHE A 3 -8.466 0.761 -6.107 1.00 33.33 H new ATOM 0 HZ PHE A 3 -6.877 -0.463 -7.536 1.00 53.23 H new ATOM 47 N GLY A 4 -3.437 5.404 -2.487 1.00 33.24 N ATOM 48 CA GLY A 4 -3.530 6.696 -1.833 1.00 12.20 C ATOM 49 C GLY A 4 -2.418 7.638 -2.250 1.00 54.22 C ATOM 50 O GLY A 4 -2.498 8.845 -2.020 1.00 21.12 O ATOM 0 H GLY A 4 -2.831 4.730 -2.020 1.00 33.24 H new ATOM 0 HA2 GLY A 4 -4.493 7.150 -2.067 1.00 12.20 H new ATOM 0 HA3 GLY A 4 -3.497 6.556 -0.753 1.00 12.20 H new ATOM 54 N VAL A 5 -1.377 7.086 -2.865 1.00 41.40 N ATOM 55 CA VAL A 5 -0.243 7.886 -3.315 1.00 34.51 C ATOM 56 C VAL A 5 -0.435 8.351 -4.754 1.00 35.40 C ATOM 57 O VAL A 5 0.040 9.419 -5.142 1.00 34.14 O ATOM 58 CB VAL A 5 1.075 7.096 -3.214 1.00 23.02 C ATOM 59 CG1 VAL A 5 2.264 8.004 -3.491 1.00 31.31 C ATOM 60 CG2 VAL A 5 1.201 6.442 -1.846 1.00 53.10 C ATOM 0 H VAL A 5 -1.295 6.089 -3.063 1.00 41.40 H new ATOM 0 HA VAL A 5 -0.189 8.755 -2.660 1.00 34.51 H new ATOM 0 HB VAL A 5 1.065 6.309 -3.968 1.00 23.02 H new ATOM 0 HG11 VAL A 5 3.187 7.429 -3.415 1.00 31.31 H new ATOM 0 HG12 VAL A 5 2.178 8.421 -4.495 1.00 31.31 H new ATOM 0 HG13 VAL A 5 2.281 8.814 -2.762 1.00 31.31 H new ATOM 0 HG21 VAL A 5 2.138 5.888 -1.792 1.00 53.10 H new ATOM 0 HG22 VAL A 5 1.189 7.210 -1.073 1.00 53.10 H new ATOM 0 HG23 VAL A 5 0.366 5.758 -1.691 1.00 53.10 H new ATOM 70 N LEU A 6 -1.135 7.542 -5.543 1.00 11.35 N ATOM 71 CA LEU A 6 -1.392 7.871 -6.941 1.00 25.34 C ATOM 72 C LEU A 6 -2.262 9.118 -7.056 1.00 42.12 C ATOM 73 O LEU A 6 -2.145 9.882 -8.014 1.00 73.53 O ATOM 74 CB LEU A 6 -2.070 6.695 -7.645 1.00 70.41 C ATOM 75 CG LEU A 6 -1.172 5.841 -8.541 1.00 75.34 C ATOM 76 CD1 LEU A 6 -0.634 6.666 -9.700 1.00 12.44 C ATOM 77 CD2 LEU A 6 -0.030 5.241 -7.735 1.00 63.33 C ATOM 0 H LEU A 6 -1.534 6.654 -5.238 1.00 11.35 H new ATOM 0 HA LEU A 6 -0.436 8.073 -7.423 1.00 25.34 H new ATOM 0 HB2 LEU A 6 -2.512 6.049 -6.886 1.00 70.41 H new ATOM 0 HB3 LEU A 6 -2.889 7.083 -8.250 1.00 70.41 H new ATOM 0 HG LEU A 6 -1.769 5.026 -8.949 1.00 75.34 H new ATOM 0 HD11 LEU A 6 0.003 6.041 -10.326 1.00 12.44 H new ATOM 0 HD12 LEU A 6 -1.466 7.046 -10.293 1.00 12.44 H new ATOM 0 HD13 LEU A 6 -0.053 7.503 -9.312 1.00 12.44 H new ATOM 0 HD21 LEU A 6 0.599 4.637 -8.389 1.00 63.33 H new ATOM 0 HD22 LEU A 6 0.566 6.042 -7.297 1.00 63.33 H new ATOM 0 HD23 LEU A 6 -0.435 4.614 -6.941 1.00 63.33 H new ATOM 89 N ALA A 7 -3.132 9.319 -6.072 1.00 52.33 N ATOM 90 CA ALA A 7 -4.019 10.476 -6.061 1.00 41.14 C ATOM 91 C ALA A 7 -3.241 11.762 -5.804 1.00 65.05 C ATOM 92 O ALA A 7 -3.559 12.814 -6.358 1.00 54.42 O ATOM 93 CB ALA A 7 -5.107 10.297 -5.013 1.00 51.22 C ATOM 0 H ALA A 7 -3.242 8.696 -5.272 1.00 52.33 H new ATOM 0 HA ALA A 7 -4.485 10.554 -7.043 1.00 41.14 H new ATOM 0 HB1 ALA A 7 -5.762 11.168 -5.016 1.00 51.22 H new ATOM 0 HB2 ALA A 7 -5.689 9.405 -5.242 1.00 51.22 H new ATOM 0 HB3 ALA A 7 -4.650 10.190 -4.029 1.00 51.22 H new ATOM 99 N LYS A 8 -2.218 11.671 -4.961 1.00 33.34 N ATOM 100 CA LYS A 8 -1.393 12.826 -4.630 1.00 11.32 C ATOM 101 C LYS A 8 -0.675 13.354 -5.868 1.00 11.43 C ATOM 102 O LYS A 8 -0.424 14.554 -5.988 1.00 35.30 O ATOM 103 CB LYS A 8 -0.371 12.457 -3.553 1.00 5.13 C ATOM 104 CG LYS A 8 -0.633 13.121 -2.212 1.00 21.21 C ATOM 105 CD LYS A 8 0.046 14.477 -2.119 1.00 14.22 C ATOM 106 CE LYS A 8 -0.831 15.579 -2.693 1.00 40.53 C ATOM 107 NZ LYS A 8 -0.318 16.934 -2.345 1.00 74.35 N ATOM 0 H LYS A 8 -1.940 10.808 -4.494 1.00 33.34 H new ATOM 0 HA LYS A 8 -2.046 13.610 -4.248 1.00 11.32 H new ATOM 0 HB2 LYS A 8 -0.371 11.375 -3.419 1.00 5.13 H new ATOM 0 HB3 LYS A 8 0.625 12.735 -3.898 1.00 5.13 H new ATOM 0 HG2 LYS A 8 -1.707 13.240 -2.068 1.00 21.21 H new ATOM 0 HG3 LYS A 8 -0.273 12.477 -1.410 1.00 21.21 H new ATOM 0 HD2 LYS A 8 0.276 14.699 -1.077 1.00 14.22 H new ATOM 0 HD3 LYS A 8 0.994 14.448 -2.656 1.00 14.22 H new ATOM 0 HE2 LYS A 8 -0.880 15.477 -3.777 1.00 40.53 H new ATOM 0 HE3 LYS A 8 -1.848 15.468 -2.316 1.00 40.53 H new ATOM 0 HZ1 LYS A 8 -0.943 17.658 -2.754 1.00 74.35 H new ATOM 0 HZ2 LYS A 8 -0.295 17.041 -1.311 1.00 74.35 H new ATOM 0 HZ3 LYS A 8 0.642 17.050 -2.727 1.00 74.35 H new ATOM 121 N VAL A 9 -0.348 12.451 -6.787 1.00 4.54 N ATOM 122 CA VAL A 9 0.339 12.827 -8.017 1.00 22.03 C ATOM 123 C VAL A 9 -0.634 13.418 -9.031 1.00 3.12 C ATOM 124 O VAL A 9 -0.262 14.267 -9.841 1.00 32.31 O ATOM 125 CB VAL A 9 1.054 11.619 -8.651 1.00 43.44 C ATOM 126 CG1 VAL A 9 1.844 12.050 -9.878 1.00 52.40 C ATOM 127 CG2 VAL A 9 1.961 10.943 -7.634 1.00 72.33 C ATOM 0 H VAL A 9 -0.548 11.454 -6.703 1.00 4.54 H new ATOM 0 HA VAL A 9 1.081 13.579 -7.749 1.00 22.03 H new ATOM 0 HB VAL A 9 0.300 10.898 -8.968 1.00 43.44 H new ATOM 0 HG11 VAL A 9 2.342 11.184 -10.313 1.00 52.40 H new ATOM 0 HG12 VAL A 9 1.166 12.485 -10.613 1.00 52.40 H new ATOM 0 HG13 VAL A 9 2.590 12.790 -9.589 1.00 52.40 H new ATOM 0 HG21 VAL A 9 2.458 10.092 -8.099 1.00 72.33 H new ATOM 0 HG22 VAL A 9 2.710 11.654 -7.285 1.00 72.33 H new ATOM 0 HG23 VAL A 9 1.366 10.598 -6.788 1.00 72.33 H new