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 0.517 1.155 -1.809 1.00 32.21 N ATOM 9 CA LEU A 2 0.025 2.106 -2.799 1.00 45.45 C ATOM 10 C LEU A 2 -0.408 3.409 -2.135 1.00 34.00 C ATOM 11 O LEU A 2 -0.638 4.415 -2.807 1.00 71.42 O ATOM 12 CB LEU A 2 -1.145 1.503 -3.578 1.00 41.22 C ATOM 13 CG LEU A 2 -0.949 0.074 -4.084 1.00 61.40 C ATOM 14 CD1 LEU A 2 -1.407 -0.930 -3.038 1.00 31.43 C ATOM 15 CD2 LEU A 2 -1.698 -0.137 -5.392 1.00 10.22 C ATOM 0 HA LEU A 2 0.838 2.326 -3.491 1.00 45.45 H new ATOM 0 HB2 LEU A 2 -2.029 1.523 -2.940 1.00 41.22 H new ATOM 0 HB3 LEU A 2 -1.355 2.145 -4.434 1.00 41.22 H new ATOM 0 HG LEU A 2 0.114 -0.083 -4.268 1.00 61.40 H new ATOM 0 HD11 LEU A 2 -1.260 -1.942 -3.416 1.00 31.43 H new ATOM 0 HD12 LEU A 2 -0.826 -0.795 -2.126 1.00 31.43 H new ATOM 0 HD13 LEU A 2 -2.464 -0.774 -2.822 1.00 31.43 H new ATOM 0 HD21 LEU A 2 -1.547 -1.160 -5.737 1.00 10.22 H new ATOM 0 HD22 LEU A 2 -2.762 0.039 -5.234 1.00 10.22 H new ATOM 0 HD23 LEU A 2 -1.322 0.558 -6.143 1.00 10.22 H new ATOM 27 N PHE A 3 -0.517 3.384 -0.811 1.00 2.22 N ATOM 28 CA PHE A 3 -0.922 4.563 -0.055 1.00 3.54 C ATOM 29 C PHE A 3 -0.034 5.757 -0.392 1.00 44.53 C ATOM 30 O PHE A 3 -0.457 6.908 -0.291 1.00 41.23 O ATOM 31 CB PHE A 3 -0.862 4.278 1.447 1.00 31.34 C ATOM 32 CG PHE A 3 -2.187 3.887 2.036 1.00 33.23 C ATOM 33 CD1 PHE A 3 -3.000 2.966 1.396 1.00 75.14 C ATOM 34 CD2 PHE A 3 -2.620 4.440 3.231 1.00 63.21 C ATOM 35 CE1 PHE A 3 -4.221 2.605 1.935 1.00 3.21 C ATOM 36 CE2 PHE A 3 -3.839 4.083 3.775 1.00 21.44 C ATOM 37 CZ PHE A 3 -4.640 3.163 3.127 1.00 1.20 C ATOM 0 H PHE A 3 -0.330 2.560 -0.239 1.00 2.22 H new ATOM 0 HA PHE A 3 -1.948 4.805 -0.332 1.00 3.54 H new ATOM 0 HB2 PHE A 3 -0.143 3.479 1.629 1.00 31.34 H new ATOM 0 HB3 PHE A 3 -0.492 5.164 1.962 1.00 31.34 H new ATOM 0 HD1 PHE A 3 -2.676 2.525 0.465 1.00 75.14 H new ATOM 0 HD2 PHE A 3 -1.997 5.159 3.743 1.00 63.21 H new ATOM 0 HE1 PHE A 3 -4.846 1.888 1.425 1.00 3.21 H new ATOM 0 HE2 PHE A 3 -4.165 4.523 4.706 1.00 21.44 H new ATOM 0 HZ PHE A 3 -5.592 2.881 3.552 1.00 1.20 H new ATOM 47 N GLY A 4 1.202 5.474 -0.794 1.00 31.14 N ATOM 48 CA GLY A 4 2.131 6.534 -1.139 1.00 62.44 C ATOM 49 C GLY A 4 2.131 6.844 -2.623 1.00 75.11 C ATOM 50 O GLY A 4 2.636 7.883 -3.048 1.00 14.23 O ATOM 0 H GLY A 4 1.576 4.530 -0.887 1.00 31.14 H new ATOM 0 HA2 GLY A 4 1.872 7.435 -0.583 1.00 62.44 H new ATOM 0 HA3 GLY A 4 3.136 6.247 -0.831 1.00 62.44 H new ATOM 54 N VAL A 5 1.563 5.940 -3.415 1.00 63.51 N ATOM 55 CA VAL A 5 1.500 6.121 -4.860 1.00 54.44 C ATOM 56 C VAL A 5 0.213 6.830 -5.269 1.00 30.11 C ATOM 57 O VAL A 5 0.241 7.810 -6.015 1.00 33.14 O ATOM 58 CB VAL A 5 1.588 4.773 -5.600 1.00 54.31 C ATOM 59 CG1 VAL A 5 1.724 4.994 -7.099 1.00 3.42 C ATOM 60 CG2 VAL A 5 2.749 3.948 -5.067 1.00 13.05 C ATOM 0 H VAL A 5 1.140 5.075 -3.080 1.00 63.51 H new ATOM 0 HA VAL A 5 2.355 6.736 -5.139 1.00 54.44 H new ATOM 0 HB VAL A 5 0.666 4.219 -5.421 1.00 54.31 H new ATOM 0 HG11 VAL A 5 1.785 4.030 -7.605 1.00 3.42 H new ATOM 0 HG12 VAL A 5 0.857 5.542 -7.466 1.00 3.42 H new ATOM 0 HG13 VAL A 5 2.628 5.568 -7.302 1.00 3.42 H new ATOM 0 HG21 VAL A 5 2.796 2.999 -5.601 1.00 13.05 H new ATOM 0 HG22 VAL A 5 3.681 4.494 -5.214 1.00 13.05 H new ATOM 0 HG23 VAL A 5 2.603 3.759 -4.003 1.00 13.05 H new ATOM 70 N LEU A 6 -0.914 6.329 -4.776 1.00 20.44 N ATOM 71 CA LEU A 6 -2.213 6.914 -5.089 1.00 31.24 C ATOM 72 C LEU A 6 -2.319 8.331 -4.535 1.00 54.22 C ATOM 73 O LEU A 6 -3.068 9.157 -5.056 1.00 74.12 O ATOM 74 CB LEU A 6 -3.336 6.046 -4.518 1.00 72.22 C ATOM 75 CG LEU A 6 -4.691 6.156 -5.218 1.00 51.04 C ATOM 76 CD1 LEU A 6 -4.724 5.277 -6.459 1.00 21.00 C ATOM 77 CD2 LEU A 6 -5.816 5.779 -4.265 1.00 71.05 C ATOM 0 H LEU A 6 -0.955 5.519 -4.158 1.00 20.44 H new ATOM 0 HA LEU A 6 -2.312 6.959 -6.174 1.00 31.24 H new ATOM 0 HB2 LEU A 6 -3.016 5.005 -4.551 1.00 72.22 H new ATOM 0 HB3 LEU A 6 -3.470 6.305 -3.468 1.00 72.22 H new ATOM 0 HG LEU A 6 -4.835 7.191 -5.527 1.00 51.04 H new ATOM 0 HD11 LEU A 6 -5.696 5.368 -6.944 1.00 21.00 H new ATOM 0 HD12 LEU A 6 -3.943 5.594 -7.150 1.00 21.00 H new ATOM 0 HD13 LEU A 6 -4.557 4.238 -6.174 1.00 21.00 H new ATOM 0 HD21 LEU A 6 -6.773 5.863 -4.780 1.00 71.05 H new ATOM 0 HD22 LEU A 6 -5.676 4.753 -3.925 1.00 71.05 H new ATOM 0 HD23 LEU A 6 -5.806 6.451 -3.407 1.00 71.05 H new ATOM 89 N ALA A 7 -1.563 8.606 -3.478 1.00 10.24 N ATOM 90 CA ALA A 7 -1.569 9.925 -2.856 1.00 61.24 C ATOM 91 C ALA A 7 -0.878 10.953 -3.745 1.00 3.41 C ATOM 92 O ALA A 7 -1.171 12.147 -3.675 1.00 2.24 O ATOM 93 CB ALA A 7 -0.899 9.868 -1.492 1.00 2.25 C ATOM 0 H ALA A 7 -0.938 7.933 -3.034 1.00 10.24 H new ATOM 0 HA ALA A 7 -2.606 10.234 -2.726 1.00 61.24 H new ATOM 0 HB1 ALA A 7 -0.911 10.859 -1.039 1.00 2.25 H new ATOM 0 HB2 ALA A 7 -1.438 9.170 -0.851 1.00 2.25 H new ATOM 0 HB3 ALA A 7 0.132 9.534 -1.607 1.00 2.25 H new ATOM 99 N LYS A 8 0.042 10.484 -4.581 1.00 21.54 N ATOM 100 CA LYS A 8 0.776 11.362 -5.484 1.00 73.22 C ATOM 101 C LYS A 8 -0.143 11.916 -6.569 1.00 5.33 C ATOM 102 O LYS A 8 0.063 13.025 -7.063 1.00 61.22 O ATOM 103 CB LYS A 8 1.943 10.608 -6.126 1.00 32.23 C ATOM 104 CG LYS A 8 3.282 10.884 -5.465 1.00 1.30 C ATOM 105 CD LYS A 8 4.425 10.793 -6.462 1.00 2.20 C ATOM 106 CE LYS A 8 5.671 11.498 -5.948 1.00 20.05 C ATOM 107 NZ LYS A 8 6.738 10.531 -5.566 1.00 53.25 N ATOM 0 H LYS A 8 0.297 9.499 -4.652 1.00 21.54 H new ATOM 0 HA LYS A 8 1.167 12.196 -4.902 1.00 73.22 H new ATOM 0 HB2 LYS A 8 1.740 9.538 -6.084 1.00 32.23 H new ATOM 0 HB3 LYS A 8 2.005 10.880 -7.180 1.00 32.23 H new ATOM 0 HG2 LYS A 8 3.269 11.877 -5.015 1.00 1.30 H new ATOM 0 HG3 LYS A 8 3.444 10.170 -4.658 1.00 1.30 H new ATOM 0 HD2 LYS A 8 4.654 9.746 -6.660 1.00 2.20 H new ATOM 0 HD3 LYS A 8 4.119 11.237 -7.409 1.00 2.20 H new ATOM 0 HE2 LYS A 8 6.050 12.172 -6.716 1.00 20.05 H new ATOM 0 HE3 LYS A 8 5.411 12.112 -5.085 1.00 20.05 H new ATOM 0 HZ1 LYS A 8 7.570 11.051 -5.221 1.00 53.25 H new ATOM 0 HZ2 LYS A 8 6.385 9.904 -4.815 1.00 53.25 H new ATOM 0 HZ3 LYS A 8 7.004 9.962 -6.395 1.00 53.25 H new ATOM 121 N VAL A 9 -1.157 11.139 -6.933 1.00 72.23 N ATOM 122 CA VAL A 9 -2.109 11.553 -7.957 1.00 44.53 C ATOM 123 C VAL A 9 -2.986 12.698 -7.462 1.00 24.35 C ATOM 124 O VAL A 9 -3.428 13.538 -8.244 1.00 1.20 O ATOM 125 CB VAL A 9 -3.009 10.383 -8.394 1.00 34.24 C ATOM 126 CG1 VAL A 9 -3.927 10.809 -9.529 1.00 41.34 C ATOM 127 CG2 VAL A 9 -2.165 9.185 -8.801 1.00 31.54 C ATOM 0 H VAL A 9 -1.341 10.219 -6.534 1.00 72.23 H new ATOM 0 HA VAL A 9 -1.525 11.891 -8.813 1.00 44.53 H new ATOM 0 HB VAL A 9 -3.630 10.090 -7.548 1.00 34.24 H new ATOM 0 HG11 VAL A 9 -4.555 9.968 -9.824 1.00 41.34 H new ATOM 0 HG12 VAL A 9 -4.557 11.634 -9.197 1.00 41.34 H new ATOM 0 HG13 VAL A 9 -3.328 11.130 -10.381 1.00 41.34 H new ATOM 0 HG21 VAL A 9 -2.818 8.367 -9.107 1.00 31.54 H new ATOM 0 HG22 VAL A 9 -1.517 9.462 -9.632 1.00 31.54 H new ATOM 0 HG23 VAL A 9 -1.555 8.866 -7.956 1.00 31.54 H new