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 -2.629 2.616 -6.372 1.00 41.44 N ATOM 9 CA LEU A 2 -2.229 3.896 -6.947 1.00 54.41 C ATOM 10 C LEU A 2 -3.118 5.025 -6.434 1.00 31.11 C ATOM 11 O LEU A 2 -2.811 6.203 -6.617 1.00 54.05 O ATOM 12 CB LEU A 2 -2.295 3.835 -8.474 1.00 64.31 C ATOM 13 CG LEU A 2 -1.667 2.600 -9.123 1.00 55.54 C ATOM 14 CD1 LEU A 2 -2.693 1.484 -9.249 1.00 42.44 C ATOM 15 CD2 LEU A 2 -1.088 2.951 -10.486 1.00 41.11 C ATOM 0 HA LEU A 2 -1.202 4.098 -6.641 1.00 54.41 H new ATOM 0 HB2 LEU A 2 -3.341 3.887 -8.775 1.00 64.31 H new ATOM 0 HB3 LEU A 2 -1.803 4.721 -8.875 1.00 64.31 H new ATOM 0 HG LEU A 2 -0.856 2.250 -8.485 1.00 55.54 H new ATOM 0 HD11 LEU A 2 -2.229 0.614 -9.713 1.00 42.44 H new ATOM 0 HD12 LEU A 2 -3.061 1.215 -8.259 1.00 42.44 H new ATOM 0 HD13 LEU A 2 -3.525 1.823 -9.866 1.00 42.44 H new ATOM 0 HD21 LEU A 2 -0.645 2.061 -10.933 1.00 41.11 H new ATOM 0 HD22 LEU A 2 -1.881 3.326 -11.133 1.00 41.11 H new ATOM 0 HD23 LEU A 2 -0.322 3.718 -10.369 1.00 41.11 H new ATOM 27 N PHE A 3 -4.220 4.657 -5.788 1.00 64.42 N ATOM 28 CA PHE A 3 -5.153 5.638 -5.247 1.00 24.22 C ATOM 29 C PHE A 3 -4.432 6.630 -4.338 1.00 73.41 C ATOM 30 O PHE A 3 -4.862 7.772 -4.184 1.00 1.03 O ATOM 31 CB PHE A 3 -6.270 4.937 -4.471 1.00 60.14 C ATOM 32 CG PHE A 3 -7.519 4.726 -5.279 1.00 1.13 C ATOM 33 CD1 PHE A 3 -7.448 4.245 -6.576 1.00 51.21 C ATOM 34 CD2 PHE A 3 -8.764 5.009 -4.740 1.00 43.51 C ATOM 35 CE1 PHE A 3 -8.596 4.050 -7.322 1.00 25.23 C ATOM 36 CE2 PHE A 3 -9.914 4.816 -5.481 1.00 35.44 C ATOM 37 CZ PHE A 3 -9.830 4.336 -6.773 1.00 52.44 C ATOM 0 H PHE A 3 -4.488 3.686 -5.627 1.00 64.42 H new ATOM 0 HA PHE A 3 -5.589 6.187 -6.082 1.00 24.22 H new ATOM 0 HB2 PHE A 3 -5.907 3.971 -4.119 1.00 60.14 H new ATOM 0 HB3 PHE A 3 -6.514 5.527 -3.587 1.00 60.14 H new ATOM 0 HD1 PHE A 3 -6.485 4.020 -7.010 1.00 51.21 H new ATOM 0 HD2 PHE A 3 -8.836 5.384 -3.730 1.00 43.51 H new ATOM 0 HE1 PHE A 3 -8.527 3.675 -8.332 1.00 25.23 H new ATOM 0 HE2 PHE A 3 -10.878 5.040 -5.050 1.00 35.44 H new ATOM 0 HZ PHE A 3 -10.728 4.185 -7.353 1.00 52.44 H new ATOM 47 N GLY A 4 -3.333 6.183 -3.738 1.00 31.12 N ATOM 48 CA GLY A 4 -2.571 7.042 -2.851 1.00 44.43 C ATOM 49 C GLY A 4 -1.434 7.748 -3.564 1.00 21.12 C ATOM 50 O GLY A 4 -0.870 8.712 -3.046 1.00 25.43 O ATOM 0 H GLY A 4 -2.957 5.242 -3.850 1.00 31.12 H new ATOM 0 HA2 GLY A 4 -3.236 7.784 -2.409 1.00 44.43 H new ATOM 0 HA3 GLY A 4 -2.168 6.447 -2.031 1.00 44.43 H new ATOM 54 N VAL A 5 -1.095 7.267 -4.756 1.00 31.43 N ATOM 55 CA VAL A 5 -0.018 7.857 -5.541 1.00 4.24 C ATOM 56 C VAL A 5 -0.541 8.969 -6.443 1.00 3.11 C ATOM 57 O VAL A 5 0.112 9.998 -6.620 1.00 42.45 O ATOM 58 CB VAL A 5 0.691 6.799 -6.407 1.00 20.23 C ATOM 59 CG1 VAL A 5 1.933 7.387 -7.059 1.00 30.10 C ATOM 60 CG2 VAL A 5 1.045 5.578 -5.572 1.00 32.54 C ATOM 0 H VAL A 5 -1.551 6.470 -5.199 1.00 31.43 H new ATOM 0 HA VAL A 5 0.698 8.274 -4.833 1.00 4.24 H new ATOM 0 HB VAL A 5 0.009 6.485 -7.197 1.00 20.23 H new ATOM 0 HG11 VAL A 5 2.420 6.625 -7.667 1.00 30.10 H new ATOM 0 HG12 VAL A 5 1.648 8.228 -7.691 1.00 30.10 H new ATOM 0 HG13 VAL A 5 2.621 7.730 -6.287 1.00 30.10 H new ATOM 0 HG21 VAL A 5 1.545 4.841 -6.200 1.00 32.54 H new ATOM 0 HG22 VAL A 5 1.709 5.873 -4.759 1.00 32.54 H new ATOM 0 HG23 VAL A 5 0.135 5.144 -5.158 1.00 32.54 H new ATOM 70 N LEU A 6 -1.723 8.756 -7.011 1.00 25.23 N ATOM 71 CA LEU A 6 -2.335 9.741 -7.895 1.00 72.34 C ATOM 72 C LEU A 6 -2.609 11.044 -7.152 1.00 43.54 C ATOM 73 O LEU A 6 -2.637 12.118 -7.753 1.00 4.33 O ATOM 74 CB LEU A 6 -3.638 9.190 -8.479 1.00 45.45 C ATOM 75 CG LEU A 6 -3.558 8.653 -9.909 1.00 23.13 C ATOM 76 CD1 LEU A 6 -4.862 7.974 -10.297 1.00 51.34 C ATOM 77 CD2 LEU A 6 -3.227 9.774 -10.883 1.00 11.44 C ATOM 0 H LEU A 6 -2.276 7.910 -6.875 1.00 25.23 H new ATOM 0 HA LEU A 6 -1.638 9.947 -8.707 1.00 72.34 H new ATOM 0 HB2 LEU A 6 -3.993 8.389 -7.831 1.00 45.45 H new ATOM 0 HB3 LEU A 6 -4.388 9.980 -8.450 1.00 45.45 H new ATOM 0 HG LEU A 6 -2.759 7.913 -9.955 1.00 23.13 H new ATOM 0 HD11 LEU A 6 -4.787 7.598 -11.317 1.00 51.34 H new ATOM 0 HD12 LEU A 6 -5.056 7.144 -9.618 1.00 51.34 H new ATOM 0 HD13 LEU A 6 -5.679 8.693 -10.234 1.00 51.34 H new ATOM 0 HD21 LEU A 6 -3.174 9.373 -11.895 1.00 11.44 H new ATOM 0 HD22 LEU A 6 -4.003 10.538 -10.835 1.00 11.44 H new ATOM 0 HD23 LEU A 6 -2.266 10.215 -10.617 1.00 11.44 H new ATOM 89 N ALA A 7 -2.808 10.942 -5.842 1.00 40.44 N ATOM 90 CA ALA A 7 -3.075 12.114 -5.017 1.00 22.43 C ATOM 91 C ALA A 7 -1.798 12.906 -4.759 1.00 43.11 C ATOM 92 O ALA A 7 -1.836 14.122 -4.570 1.00 54.14 O ATOM 93 CB ALA A 7 -3.714 11.697 -3.701 1.00 32.15 C ATOM 0 H ALA A 7 -2.789 10.060 -5.329 1.00 40.44 H new ATOM 0 HA ALA A 7 -3.768 12.759 -5.558 1.00 22.43 H new ATOM 0 HB1 ALA A 7 -3.908 12.582 -3.094 1.00 32.15 H new ATOM 0 HB2 ALA A 7 -4.653 11.180 -3.900 1.00 32.15 H new ATOM 0 HB3 ALA A 7 -3.039 11.030 -3.164 1.00 32.15 H new ATOM 99 N LYS A 8 -0.666 12.210 -4.752 1.00 31.33 N ATOM 100 CA LYS A 8 0.624 12.848 -4.518 1.00 31.43 C ATOM 101 C LYS A 8 1.000 13.757 -5.683 1.00 3.32 C ATOM 102 O LYS A 8 1.699 14.755 -5.504 1.00 1.01 O ATOM 103 CB LYS A 8 1.710 11.789 -4.312 1.00 73.00 C ATOM 104 CG LYS A 8 1.979 11.470 -2.852 1.00 5.23 C ATOM 105 CD LYS A 8 3.043 12.385 -2.269 1.00 24.15 C ATOM 106 CE LYS A 8 2.436 13.425 -1.340 1.00 1.03 C ATOM 107 NZ LYS A 8 2.325 12.923 0.058 1.00 54.11 N ATOM 0 H LYS A 8 -0.616 11.203 -4.906 1.00 31.33 H new ATOM 0 HA LYS A 8 0.543 13.456 -3.617 1.00 31.43 H new ATOM 0 HB2 LYS A 8 1.416 10.874 -4.827 1.00 73.00 H new ATOM 0 HB3 LYS A 8 2.634 12.133 -4.776 1.00 73.00 H new ATOM 0 HG2 LYS A 8 1.057 11.572 -2.280 1.00 5.23 H new ATOM 0 HG3 LYS A 8 2.299 10.432 -2.758 1.00 5.23 H new ATOM 0 HD2 LYS A 8 3.776 11.791 -1.723 1.00 24.15 H new ATOM 0 HD3 LYS A 8 3.577 12.885 -3.077 1.00 24.15 H new ATOM 0 HE2 LYS A 8 3.049 14.327 -1.355 1.00 1.03 H new ATOM 0 HE3 LYS A 8 1.448 13.705 -1.705 1.00 1.03 H new ATOM 0 HZ1 LYS A 8 1.907 13.661 0.660 1.00 54.11 H new ATOM 0 HZ2 LYS A 8 1.720 12.077 0.076 1.00 54.11 H new ATOM 0 HZ3 LYS A 8 3.271 12.680 0.416 1.00 54.11 H new ATOM 121 N VAL A 9 0.532 13.407 -6.876 1.00 54.45 N ATOM 122 CA VAL A 9 0.817 14.194 -8.070 1.00 71.05 C ATOM 123 C VAL A 9 0.036 15.504 -8.065 1.00 65.44 C ATOM 124 O VAL A 9 0.486 16.508 -8.616 1.00 41.01 O ATOM 125 CB VAL A 9 0.477 13.411 -9.353 1.00 14.33 C ATOM 126 CG1 VAL A 9 0.878 14.206 -10.586 1.00 13.30 C ATOM 127 CG2 VAL A 9 1.156 12.050 -9.342 1.00 13.15 C ATOM 0 H VAL A 9 -0.046 12.583 -7.042 1.00 54.45 H new ATOM 0 HA VAL A 9 1.885 14.411 -8.058 1.00 71.05 H new ATOM 0 HB VAL A 9 -0.601 13.253 -9.387 1.00 14.33 H new ATOM 0 HG11 VAL A 9 0.630 13.637 -11.482 1.00 13.30 H new ATOM 0 HG12 VAL A 9 0.341 15.154 -10.598 1.00 13.30 H new ATOM 0 HG13 VAL A 9 1.951 14.397 -10.563 1.00 13.30 H new ATOM 0 HG21 VAL A 9 0.905 11.511 -10.255 1.00 13.15 H new ATOM 0 HG22 VAL A 9 2.236 12.183 -9.284 1.00 13.15 H new ATOM 0 HG23 VAL A 9 0.814 11.480 -8.478 1.00 13.15 H new