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 0.011 1.680 -1.815 1.00 3.42 N ATOM 9 CA LEU A 2 0.385 2.838 -2.620 1.00 63.23 C ATOM 10 C LEU A 2 -0.832 3.427 -3.325 1.00 74.02 C ATOM 11 O LEU A 2 -0.772 4.526 -3.878 1.00 23.52 O ATOM 12 CB LEU A 2 1.445 2.446 -3.651 1.00 23.40 C ATOM 13 CG LEU A 2 2.720 1.810 -3.094 1.00 40.44 C ATOM 14 CD1 LEU A 2 3.167 2.529 -1.831 1.00 14.03 C ATOM 15 CD2 LEU A 2 2.502 0.330 -2.819 1.00 72.33 C ATOM 0 HA LEU A 2 0.797 3.595 -1.953 1.00 63.23 H new ATOM 0 HB2 LEU A 2 0.995 1.750 -4.359 1.00 23.40 H new ATOM 0 HB3 LEU A 2 1.723 3.337 -4.214 1.00 23.40 H new ATOM 0 HG LEU A 2 3.508 1.907 -3.841 1.00 40.44 H new ATOM 0 HD11 LEU A 2 4.075 2.063 -1.449 1.00 14.03 H new ATOM 0 HD12 LEU A 2 3.365 3.576 -2.059 1.00 14.03 H new ATOM 0 HD13 LEU A 2 2.382 2.464 -1.078 1.00 14.03 H new ATOM 0 HD21 LEU A 2 3.420 -0.106 -2.423 1.00 72.33 H new ATOM 0 HD22 LEU A 2 1.700 0.210 -2.091 1.00 72.33 H new ATOM 0 HD23 LEU A 2 2.230 -0.176 -3.745 1.00 72.33 H new ATOM 27 N PHE A 3 -1.938 2.690 -3.300 1.00 50.23 N ATOM 28 CA PHE A 3 -3.171 3.140 -3.936 1.00 0.11 C ATOM 29 C PHE A 3 -3.573 4.521 -3.426 1.00 34.21 C ATOM 30 O PHE A 3 -4.245 5.280 -4.122 1.00 51.44 O ATOM 31 CB PHE A 3 -4.299 2.139 -3.676 1.00 4.25 C ATOM 32 CG PHE A 3 -4.362 1.031 -4.687 1.00 51.15 C ATOM 33 CD1 PHE A 3 -3.251 0.245 -4.944 1.00 24.53 C ATOM 34 CD2 PHE A 3 -5.533 0.776 -5.382 1.00 74.41 C ATOM 35 CE1 PHE A 3 -3.306 -0.775 -5.875 1.00 33.20 C ATOM 36 CE2 PHE A 3 -5.595 -0.243 -6.314 1.00 72.03 C ATOM 37 CZ PHE A 3 -4.480 -1.020 -6.560 1.00 73.12 C ATOM 0 H PHE A 3 -2.006 1.779 -2.846 1.00 50.23 H new ATOM 0 HA PHE A 3 -2.994 3.206 -5.009 1.00 0.11 H new ATOM 0 HB2 PHE A 3 -4.169 1.707 -2.684 1.00 4.25 H new ATOM 0 HB3 PHE A 3 -5.251 2.670 -3.671 1.00 4.25 H new ATOM 0 HD1 PHE A 3 -2.331 0.431 -4.411 1.00 24.53 H new ATOM 0 HD2 PHE A 3 -6.408 1.381 -5.193 1.00 74.41 H new ATOM 0 HE1 PHE A 3 -2.432 -1.380 -6.067 1.00 33.20 H new ATOM 0 HE2 PHE A 3 -6.514 -0.431 -6.849 1.00 72.03 H new ATOM 0 HZ PHE A 3 -4.526 -1.818 -7.287 1.00 73.12 H new ATOM 47 N GLY A 4 -3.157 4.838 -2.203 1.00 54.14 N ATOM 48 CA GLY A 4 -3.484 6.126 -1.620 1.00 30.03 C ATOM 49 C GLY A 4 -2.396 7.157 -1.844 1.00 24.12 C ATOM 50 O GLY A 4 -2.615 8.353 -1.653 1.00 43.35 O ATOM 0 H GLY A 4 -2.600 4.226 -1.606 1.00 54.14 H new ATOM 0 HA2 GLY A 4 -4.418 6.489 -2.049 1.00 30.03 H new ATOM 0 HA3 GLY A 4 -3.651 6.005 -0.550 1.00 30.03 H new ATOM 54 N VAL A 5 -1.217 6.693 -2.248 1.00 32.11 N ATOM 55 CA VAL A 5 -0.090 7.583 -2.498 1.00 1.15 C ATOM 56 C VAL A 5 -0.071 8.052 -3.948 1.00 3.21 C ATOM 57 O VAL A 5 0.399 9.150 -4.251 1.00 20.11 O ATOM 58 CB VAL A 5 1.250 6.896 -2.174 1.00 1.11 C ATOM 59 CG1 VAL A 5 2.394 7.897 -2.243 1.00 72.53 C ATOM 60 CG2 VAL A 5 1.192 6.234 -0.805 1.00 42.15 C ATOM 0 H VAL A 5 -1.018 5.706 -2.409 1.00 32.11 H new ATOM 0 HA VAL A 5 -0.216 8.445 -1.843 1.00 1.15 H new ATOM 0 HB VAL A 5 1.431 6.122 -2.920 1.00 1.11 H new ATOM 0 HG11 VAL A 5 3.333 7.393 -2.011 1.00 72.53 H new ATOM 0 HG12 VAL A 5 2.447 8.320 -3.246 1.00 72.53 H new ATOM 0 HG13 VAL A 5 2.223 8.696 -1.521 1.00 72.53 H new ATOM 0 HG21 VAL A 5 2.147 5.754 -0.592 1.00 42.15 H new ATOM 0 HG22 VAL A 5 0.988 6.988 -0.045 1.00 42.15 H new ATOM 0 HG23 VAL A 5 0.399 5.486 -0.796 1.00 42.15 H new ATOM 70 N LEU A 6 -0.584 7.214 -4.842 1.00 14.44 N ATOM 71 CA LEU A 6 -0.627 7.543 -6.262 1.00 54.03 C ATOM 72 C LEU A 6 -1.621 8.668 -6.531 1.00 54.31 C ATOM 73 O LEU A 6 -1.377 9.540 -7.365 1.00 22.13 O ATOM 74 CB LEU A 6 -1.005 6.307 -7.081 1.00 13.14 C ATOM 75 CG LEU A 6 -0.778 6.406 -8.590 1.00 31.05 C ATOM 76 CD1 LEU A 6 0.171 5.314 -9.059 1.00 52.31 C ATOM 77 CD2 LEU A 6 -2.102 6.321 -9.335 1.00 11.22 C ATOM 0 H LEU A 6 -0.976 6.302 -4.609 1.00 14.44 H new ATOM 0 HA LEU A 6 0.365 7.881 -6.561 1.00 54.03 H new ATOM 0 HB2 LEU A 6 -0.436 5.458 -6.703 1.00 13.14 H new ATOM 0 HB3 LEU A 6 -2.058 6.088 -6.906 1.00 13.14 H new ATOM 0 HG LEU A 6 -0.323 7.372 -8.808 1.00 31.05 H new ATOM 0 HD11 LEU A 6 0.321 5.400 -10.135 1.00 52.31 H new ATOM 0 HD12 LEU A 6 1.129 5.421 -8.550 1.00 52.31 H new ATOM 0 HD13 LEU A 6 -0.256 4.338 -8.829 1.00 52.31 H new ATOM 0 HD21 LEU A 6 -1.921 6.393 -10.407 1.00 11.22 H new ATOM 0 HD22 LEU A 6 -2.585 5.370 -9.112 1.00 11.22 H new ATOM 0 HD23 LEU A 6 -2.750 7.139 -9.020 1.00 11.22 H new ATOM 89 N ALA A 7 -2.742 8.644 -5.818 1.00 33.44 N ATOM 90 CA ALA A 7 -3.771 9.664 -5.976 1.00 33.10 C ATOM 91 C ALA A 7 -3.230 11.048 -5.634 1.00 25.30 C ATOM 92 O ALA A 7 -3.693 12.056 -6.166 1.00 51.52 O ATOM 93 CB ALA A 7 -4.977 9.337 -5.107 1.00 4.22 C ATOM 0 H ALA A 7 -2.961 7.929 -5.125 1.00 33.44 H new ATOM 0 HA ALA A 7 -4.081 9.672 -7.021 1.00 33.10 H new ATOM 0 HB1 ALA A 7 -5.737 10.107 -5.235 1.00 4.22 H new ATOM 0 HB2 ALA A 7 -5.386 8.371 -5.401 1.00 4.22 H new ATOM 0 HB3 ALA A 7 -4.672 9.299 -4.061 1.00 4.22 H new ATOM 99 N LYS A 8 -2.246 11.089 -4.742 1.00 23.11 N ATOM 100 CA LYS A 8 -1.639 12.349 -4.328 1.00 75.23 C ATOM 101 C LYS A 8 -0.748 12.912 -5.431 1.00 32.51 C ATOM 102 O LYS A 8 -0.721 14.120 -5.665 1.00 73.21 O ATOM 103 CB LYS A 8 -0.823 12.150 -3.049 1.00 42.05 C ATOM 104 CG LYS A 8 -1.536 12.619 -1.793 1.00 51.12 C ATOM 105 CD LYS A 8 -0.567 12.806 -0.638 1.00 64.41 C ATOM 106 CE LYS A 8 -1.185 12.375 0.683 1.00 4.13 C ATOM 107 NZ LYS A 8 -0.176 11.769 1.596 1.00 1.52 N ATOM 0 H LYS A 8 -1.851 10.263 -4.291 1.00 23.11 H new ATOM 0 HA LYS A 8 -2.440 13.062 -4.133 1.00 75.23 H new ATOM 0 HB2 LYS A 8 -0.579 11.093 -2.945 1.00 42.05 H new ATOM 0 HB3 LYS A 8 0.121 12.687 -3.143 1.00 42.05 H new ATOM 0 HG2 LYS A 8 -2.049 13.559 -1.995 1.00 51.12 H new ATOM 0 HG3 LYS A 8 -2.300 11.893 -1.514 1.00 51.12 H new ATOM 0 HD2 LYS A 8 0.338 12.227 -0.824 1.00 64.41 H new ATOM 0 HD3 LYS A 8 -0.269 13.853 -0.577 1.00 64.41 H new ATOM 0 HE2 LYS A 8 -1.642 13.237 1.168 1.00 4.13 H new ATOM 0 HE3 LYS A 8 -1.982 11.656 0.494 1.00 4.13 H new ATOM 0 HZ1 LYS A 8 -0.637 11.488 2.485 1.00 1.52 H new ATOM 0 HZ2 LYS A 8 0.243 10.931 1.144 1.00 1.52 H new ATOM 0 HZ3 LYS A 8 0.571 12.464 1.797 1.00 1.52 H new ATOM 121 N VAL A 9 -0.021 12.028 -6.107 1.00 23.45 N ATOM 122 CA VAL A 9 0.870 12.436 -7.186 1.00 53.14 C ATOM 123 C VAL A 9 0.086 13.045 -8.344 1.00 64.30 C ATOM 124 O VAL A 9 0.587 13.914 -9.057 1.00 1.14 O ATOM 125 CB VAL A 9 1.699 11.248 -7.710 1.00 54.21 C ATOM 126 CG1 VAL A 9 2.689 11.713 -8.767 1.00 24.24 C ATOM 127 CG2 VAL A 9 2.417 10.553 -6.563 1.00 55.30 C ATOM 0 H VAL A 9 -0.032 11.024 -5.926 1.00 23.45 H new ATOM 0 HA VAL A 9 1.545 13.186 -6.773 1.00 53.14 H new ATOM 0 HB VAL A 9 1.022 10.530 -8.172 1.00 54.21 H new ATOM 0 HG11 VAL A 9 3.266 10.860 -9.126 1.00 24.24 H new ATOM 0 HG12 VAL A 9 2.148 12.161 -9.600 1.00 24.24 H new ATOM 0 HG13 VAL A 9 3.364 12.451 -8.334 1.00 24.24 H new ATOM 0 HG21 VAL A 9 2.998 9.716 -6.951 1.00 55.30 H new ATOM 0 HG22 VAL A 9 3.084 11.260 -6.070 1.00 55.30 H new ATOM 0 HG23 VAL A 9 1.684 10.184 -5.845 1.00 55.30 H new