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 0.393 1.151 -2.556 1.00 22.33 N ATOM 9 CA LEU A 2 -0.123 2.190 -3.440 1.00 13.04 C ATOM 10 C LEU A 2 -0.575 3.409 -2.641 1.00 61.14 C ATOM 11 O LEU A 2 -0.828 4.474 -3.205 1.00 32.13 O ATOM 12 CB LEU A 2 -1.289 1.649 -4.269 1.00 32.31 C ATOM 13 CG LEU A 2 -1.073 0.281 -4.918 1.00 13.12 C ATOM 14 CD1 LEU A 2 -1.555 -0.829 -3.996 1.00 42.14 C ATOM 15 CD2 LEU A 2 -1.786 0.209 -6.260 1.00 53.23 C ATOM 0 HA LEU A 2 0.681 2.495 -4.110 1.00 13.04 H new ATOM 0 HB2 LEU A 2 -2.168 1.590 -3.627 1.00 32.31 H new ATOM 0 HB3 LEU A 2 -1.516 2.370 -5.055 1.00 32.31 H new ATOM 0 HG LEU A 2 -0.005 0.146 -5.089 1.00 13.12 H new ATOM 0 HD11 LEU A 2 -1.393 -1.795 -4.474 1.00 42.14 H new ATOM 0 HD12 LEU A 2 -1.000 -0.791 -3.059 1.00 42.14 H new ATOM 0 HD13 LEU A 2 -2.618 -0.698 -3.793 1.00 42.14 H new ATOM 0 HD21 LEU A 2 -1.621 -0.771 -6.707 1.00 53.23 H new ATOM 0 HD22 LEU A 2 -2.855 0.366 -6.113 1.00 53.23 H new ATOM 0 HD23 LEU A 2 -1.394 0.981 -6.922 1.00 53.23 H new ATOM 27 N PHE A 3 -0.672 3.246 -1.326 1.00 64.31 N ATOM 28 CA PHE A 3 -1.091 4.333 -0.450 1.00 33.03 C ATOM 29 C PHE A 3 -0.228 5.572 -0.668 1.00 63.12 C ATOM 30 O PHE A 3 -0.671 6.698 -0.447 1.00 21.14 O ATOM 31 CB PHE A 3 -1.014 3.895 1.014 1.00 4.14 C ATOM 32 CG PHE A 3 -2.326 3.421 1.569 1.00 75.34 C ATOM 33 CD1 PHE A 3 -3.128 2.556 0.842 1.00 74.32 C ATOM 34 CD2 PHE A 3 -2.759 3.840 2.816 1.00 1.34 C ATOM 35 CE1 PHE A 3 -4.337 2.117 1.349 1.00 30.10 C ATOM 36 CE2 PHE A 3 -3.966 3.404 3.329 1.00 52.51 C ATOM 37 CZ PHE A 3 -4.757 2.543 2.594 1.00 62.21 C ATOM 0 H PHE A 3 -0.466 2.371 -0.844 1.00 64.31 H new ATOM 0 HA PHE A 3 -2.123 4.584 -0.693 1.00 33.03 H new ATOM 0 HB2 PHE A 3 -0.279 3.095 1.107 1.00 4.14 H new ATOM 0 HB3 PHE A 3 -0.655 4.730 1.616 1.00 4.14 H new ATOM 0 HD1 PHE A 3 -2.805 2.221 -0.132 1.00 74.32 H new ATOM 0 HD2 PHE A 3 -2.146 4.515 3.394 1.00 1.34 H new ATOM 0 HE1 PHE A 3 -4.952 1.442 0.772 1.00 30.10 H new ATOM 0 HE2 PHE A 3 -4.290 3.736 4.304 1.00 52.51 H new ATOM 0 HZ PHE A 3 -5.702 2.203 2.992 1.00 62.21 H new ATOM 47 N GLY A 4 1.009 5.354 -1.104 1.00 44.45 N ATOM 48 CA GLY A 4 1.916 6.461 -1.345 1.00 45.32 C ATOM 49 C GLY A 4 1.898 6.922 -2.789 1.00 41.50 C ATOM 50 O GLY A 4 2.381 8.009 -3.108 1.00 12.34 O ATOM 0 H GLY A 4 1.399 4.431 -1.295 1.00 44.45 H new ATOM 0 HA2 GLY A 4 1.646 7.295 -0.697 1.00 45.32 H new ATOM 0 HA3 GLY A 4 2.929 6.162 -1.075 1.00 45.32 H new ATOM 54 N VAL A 5 1.341 6.094 -3.666 1.00 72.34 N ATOM 55 CA VAL A 5 1.262 6.422 -5.085 1.00 20.03 C ATOM 56 C VAL A 5 -0.038 7.149 -5.409 1.00 41.51 C ATOM 57 O VAL A 5 -0.074 8.023 -6.277 1.00 4.24 O ATOM 58 CB VAL A 5 1.362 5.158 -5.960 1.00 4.33 C ATOM 59 CG1 VAL A 5 1.483 5.534 -7.429 1.00 0.03 C ATOM 60 CG2 VAL A 5 2.539 4.300 -5.522 1.00 65.10 C ATOM 0 H VAL A 5 0.937 5.190 -3.419 1.00 72.34 H new ATOM 0 HA VAL A 5 2.106 7.076 -5.306 1.00 20.03 H new ATOM 0 HB VAL A 5 0.450 4.575 -5.833 1.00 4.33 H new ATOM 0 HG11 VAL A 5 1.553 4.629 -8.032 1.00 0.03 H new ATOM 0 HG12 VAL A 5 0.605 6.105 -7.732 1.00 0.03 H new ATOM 0 HG13 VAL A 5 2.378 6.138 -7.577 1.00 0.03 H new ATOM 0 HG21 VAL A 5 2.595 3.411 -6.150 1.00 65.10 H new ATOM 0 HG22 VAL A 5 3.462 4.872 -5.619 1.00 65.10 H new ATOM 0 HG23 VAL A 5 2.405 4.001 -4.482 1.00 65.10 H new ATOM 70 N LEU A 6 -1.105 6.784 -4.707 1.00 3.22 N ATOM 71 CA LEU A 6 -2.409 7.403 -4.919 1.00 62.40 C ATOM 72 C LEU A 6 -2.417 8.843 -4.416 1.00 61.34 C ATOM 73 O LEU A 6 -2.920 9.742 -5.088 1.00 53.35 O ATOM 74 CB LEU A 6 -3.499 6.597 -4.210 1.00 22.10 C ATOM 75 CG LEU A 6 -4.758 6.306 -5.027 1.00 41.35 C ATOM 76 CD1 LEU A 6 -5.102 4.826 -4.969 1.00 53.24 C ATOM 77 CD2 LEU A 6 -5.924 7.147 -4.528 1.00 42.11 C ATOM 0 H LEU A 6 -1.093 6.063 -3.986 1.00 3.22 H new ATOM 0 HA LEU A 6 -2.610 7.411 -5.990 1.00 62.40 H new ATOM 0 HB2 LEU A 6 -3.070 5.647 -3.890 1.00 22.10 H new ATOM 0 HB3 LEU A 6 -3.792 7.135 -3.308 1.00 22.10 H new ATOM 0 HG LEU A 6 -4.563 6.572 -6.066 1.00 41.35 H new ATOM 0 HD11 LEU A 6 -6.001 4.638 -5.556 1.00 53.24 H new ATOM 0 HD12 LEU A 6 -4.275 4.244 -5.375 1.00 53.24 H new ATOM 0 HD13 LEU A 6 -5.277 4.533 -3.934 1.00 53.24 H new ATOM 0 HD21 LEU A 6 -6.812 6.927 -5.121 1.00 42.11 H new ATOM 0 HD22 LEU A 6 -6.120 6.913 -3.482 1.00 42.11 H new ATOM 0 HD23 LEU A 6 -5.677 8.204 -4.623 1.00 42.11 H new ATOM 89 N ALA A 7 -1.854 9.054 -3.231 1.00 62.52 N ATOM 90 CA ALA A 7 -1.792 10.385 -2.641 1.00 33.34 C ATOM 91 C ALA A 7 -1.124 11.375 -3.588 1.00 52.30 C ATOM 92 O ALA A 7 -1.520 12.539 -3.667 1.00 61.51 O ATOM 93 CB ALA A 7 -1.051 10.339 -1.313 1.00 2.23 C ATOM 0 H ALA A 7 -1.434 8.320 -2.661 1.00 62.52 H new ATOM 0 HA ALA A 7 -2.812 10.725 -2.464 1.00 33.34 H new ATOM 0 HB1 ALA A 7 -1.012 11.340 -0.883 1.00 2.23 H new ATOM 0 HB2 ALA A 7 -1.573 9.670 -0.628 1.00 2.23 H new ATOM 0 HB3 ALA A 7 -0.037 9.974 -1.475 1.00 2.23 H new ATOM 99 N LYS A 8 -0.108 10.908 -4.305 1.00 74.45 N ATOM 100 CA LYS A 8 0.615 11.752 -5.249 1.00 24.43 C ATOM 101 C LYS A 8 -0.334 12.355 -6.279 1.00 13.04 C ATOM 102 O LYS A 8 -0.153 13.493 -6.713 1.00 73.53 O ATOM 103 CB LYS A 8 1.705 10.943 -5.956 1.00 60.13 C ATOM 104 CG LYS A 8 3.083 11.107 -5.338 1.00 34.21 C ATOM 105 CD LYS A 8 4.130 11.435 -6.389 1.00 10.45 C ATOM 106 CE LYS A 8 4.605 10.185 -7.113 1.00 34.24 C ATOM 107 NZ LYS A 8 5.839 10.438 -7.907 1.00 14.33 N ATOM 0 H LYS A 8 0.234 9.949 -4.250 1.00 74.45 H new ATOM 0 HA LYS A 8 1.078 12.565 -4.690 1.00 24.43 H new ATOM 0 HB2 LYS A 8 1.432 9.888 -5.938 1.00 60.13 H new ATOM 0 HB3 LYS A 8 1.748 11.244 -7.003 1.00 60.13 H new ATOM 0 HG2 LYS A 8 3.056 11.900 -4.591 1.00 34.21 H new ATOM 0 HG3 LYS A 8 3.362 10.190 -4.819 1.00 34.21 H new ATOM 0 HD2 LYS A 8 3.715 12.139 -7.110 1.00 10.45 H new ATOM 0 HD3 LYS A 8 4.980 11.928 -5.916 1.00 10.45 H new ATOM 0 HE2 LYS A 8 4.796 9.395 -6.386 1.00 34.24 H new ATOM 0 HE3 LYS A 8 3.816 9.826 -7.773 1.00 34.24 H new ATOM 0 HZ1 LYS A 8 6.130 9.561 -8.385 1.00 14.33 H new ATOM 0 HZ2 LYS A 8 5.650 11.173 -8.618 1.00 14.33 H new ATOM 0 HZ3 LYS A 8 6.600 10.756 -7.274 1.00 14.33 H new ATOM 121 N VAL A 9 -1.348 11.586 -6.664 1.00 41.32 N ATOM 122 CA VAL A 9 -2.328 12.046 -7.641 1.00 2.20 C ATOM 123 C VAL A 9 -3.304 13.037 -7.016 1.00 24.21 C ATOM 124 O VAL A 9 -3.815 13.930 -7.691 1.00 4.03 O ATOM 125 CB VAL A 9 -3.121 10.868 -8.238 1.00 3.41 C ATOM 126 CG1 VAL A 9 -4.067 11.357 -9.323 1.00 55.44 C ATOM 127 CG2 VAL A 9 -2.173 9.810 -8.782 1.00 52.34 C ATOM 0 H VAL A 9 -1.512 10.642 -6.314 1.00 41.32 H new ATOM 0 HA VAL A 9 -1.773 12.541 -8.438 1.00 2.20 H new ATOM 0 HB VAL A 9 -3.718 10.415 -7.446 1.00 3.41 H new ATOM 0 HG11 VAL A 9 -4.619 10.511 -9.733 1.00 55.44 H new ATOM 0 HG12 VAL A 9 -4.768 12.076 -8.898 1.00 55.44 H new ATOM 0 HG13 VAL A 9 -3.494 11.836 -10.117 1.00 55.44 H new ATOM 0 HG21 VAL A 9 -2.750 8.985 -9.200 1.00 52.34 H new ATOM 0 HG22 VAL A 9 -1.548 10.247 -9.561 1.00 52.34 H new ATOM 0 HG23 VAL A 9 -1.541 9.439 -7.975 1.00 52.34 H new