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 0.787 1.561 -4.142 1.00 63.10 N ATOM 9 CA LEU A 2 -0.008 2.695 -4.600 1.00 71.34 C ATOM 10 C LEU A 2 -0.113 3.761 -3.515 1.00 22.23 C ATOM 11 O LEU A 2 -0.544 4.885 -3.773 1.00 33.30 O ATOM 12 CB LEU A 2 -1.406 2.229 -5.011 1.00 13.32 C ATOM 13 CG LEU A 2 -1.466 0.986 -5.899 1.00 12.01 C ATOM 14 CD1 LEU A 2 -1.526 -0.274 -5.050 1.00 23.23 C ATOM 15 CD2 LEU A 2 -2.663 1.057 -6.836 1.00 12.02 C ATOM 0 HA LEU A 2 0.492 3.132 -5.464 1.00 71.34 H new ATOM 0 HB2 LEU A 2 -1.982 2.033 -4.107 1.00 13.32 H new ATOM 0 HB3 LEU A 2 -1.901 3.048 -5.533 1.00 13.32 H new ATOM 0 HG LEU A 2 -0.559 0.950 -6.502 1.00 12.01 H new ATOM 0 HD11 LEU A 2 -1.568 -1.149 -5.699 1.00 23.23 H new ATOM 0 HD12 LEU A 2 -0.638 -0.332 -4.421 1.00 23.23 H new ATOM 0 HD13 LEU A 2 -2.415 -0.246 -4.420 1.00 23.23 H new ATOM 0 HD21 LEU A 2 -2.690 0.164 -7.460 1.00 12.02 H new ATOM 0 HD22 LEU A 2 -3.580 1.118 -6.250 1.00 12.02 H new ATOM 0 HD23 LEU A 2 -2.578 1.940 -7.469 1.00 12.02 H new ATOM 27 N PHE A 3 0.287 3.401 -2.299 1.00 53.53 N ATOM 28 CA PHE A 3 0.239 4.328 -1.174 1.00 21.41 C ATOM 29 C PHE A 3 0.975 5.623 -1.504 1.00 71.00 C ATOM 30 O PHE A 3 0.662 6.683 -0.963 1.00 73.25 O ATOM 31 CB PHE A 3 0.852 3.683 0.071 1.00 30.30 C ATOM 32 CG PHE A 3 -0.165 3.073 0.993 1.00 72.34 C ATOM 33 CD1 PHE A 3 -1.192 2.289 0.491 1.00 24.41 C ATOM 34 CD2 PHE A 3 -0.095 3.283 2.360 1.00 24.12 C ATOM 35 CE1 PHE A 3 -2.129 1.727 1.337 1.00 72.21 C ATOM 36 CE2 PHE A 3 -1.029 2.723 3.211 1.00 12.41 C ATOM 37 CZ PHE A 3 -2.047 1.943 2.699 1.00 53.44 C ATOM 0 H PHE A 3 0.647 2.475 -2.068 1.00 53.53 H new ATOM 0 HA PHE A 3 -0.806 4.566 -0.975 1.00 21.41 H new ATOM 0 HB2 PHE A 3 1.558 2.912 -0.239 1.00 30.30 H new ATOM 0 HB3 PHE A 3 1.421 4.435 0.617 1.00 30.30 H new ATOM 0 HD1 PHE A 3 -1.261 2.116 -0.573 1.00 24.41 H new ATOM 0 HD2 PHE A 3 0.699 3.892 2.766 1.00 24.12 H new ATOM 0 HE1 PHE A 3 -2.925 1.119 0.934 1.00 72.21 H new ATOM 0 HE2 PHE A 3 -0.963 2.895 4.275 1.00 12.41 H new ATOM 0 HZ PHE A 3 -2.777 1.503 3.362 1.00 53.44 H new ATOM 47 N GLY A 4 1.956 5.528 -2.396 1.00 44.41 N ATOM 48 CA GLY A 4 2.722 6.699 -2.783 1.00 25.41 C ATOM 49 C GLY A 4 2.172 7.366 -4.027 1.00 41.54 C ATOM 50 O GLY A 4 2.516 8.509 -4.331 1.00 73.14 O ATOM 0 H GLY A 4 2.234 4.662 -2.857 1.00 44.41 H new ATOM 0 HA2 GLY A 4 2.725 7.415 -1.961 1.00 25.41 H new ATOM 0 HA3 GLY A 4 3.758 6.410 -2.957 1.00 25.41 H new ATOM 54 N VAL A 5 1.316 6.652 -4.751 1.00 40.12 N ATOM 55 CA VAL A 5 0.717 7.182 -5.970 1.00 43.23 C ATOM 56 C VAL A 5 -0.576 7.930 -5.667 1.00 50.22 C ATOM 57 O VAL A 5 -0.851 8.979 -6.251 1.00 40.40 O ATOM 58 CB VAL A 5 0.423 6.061 -6.985 1.00 4.03 C ATOM 59 CG1 VAL A 5 -0.008 6.648 -8.320 1.00 10.31 C ATOM 60 CG2 VAL A 5 1.641 5.165 -7.155 1.00 52.05 C ATOM 0 H VAL A 5 1.022 5.705 -4.514 1.00 40.12 H new ATOM 0 HA VAL A 5 1.440 7.873 -6.403 1.00 43.23 H new ATOM 0 HB VAL A 5 -0.397 5.453 -6.602 1.00 4.03 H new ATOM 0 HG11 VAL A 5 -0.211 5.841 -9.024 1.00 10.31 H new ATOM 0 HG12 VAL A 5 -0.910 7.244 -8.181 1.00 10.31 H new ATOM 0 HG13 VAL A 5 0.788 7.280 -8.713 1.00 10.31 H new ATOM 0 HG21 VAL A 5 1.416 4.378 -7.875 1.00 52.05 H new ATOM 0 HG22 VAL A 5 2.481 5.758 -7.516 1.00 52.05 H new ATOM 0 HG23 VAL A 5 1.899 4.716 -6.196 1.00 52.05 H new ATOM 70 N LEU A 6 -1.367 7.385 -4.750 1.00 74.53 N ATOM 71 CA LEU A 6 -2.633 8.000 -4.368 1.00 13.41 C ATOM 72 C LEU A 6 -2.401 9.351 -3.698 1.00 54.24 C ATOM 73 O LEU A 6 -3.187 10.283 -3.870 1.00 21.14 O ATOM 74 CB LEU A 6 -3.408 7.078 -3.425 1.00 61.44 C ATOM 75 CG LEU A 6 -4.887 6.871 -3.754 1.00 1.02 C ATOM 76 CD1 LEU A 6 -5.111 5.498 -4.368 1.00 23.34 C ATOM 77 CD2 LEU A 6 -5.740 7.045 -2.505 1.00 63.44 C ATOM 0 H LEU A 6 -1.154 6.518 -4.257 1.00 74.53 H new ATOM 0 HA LEU A 6 -3.219 8.159 -5.273 1.00 13.41 H new ATOM 0 HB2 LEU A 6 -2.918 6.104 -3.418 1.00 61.44 H new ATOM 0 HB3 LEU A 6 -3.334 7.480 -2.414 1.00 61.44 H new ATOM 0 HG LEU A 6 -5.186 7.624 -4.483 1.00 1.02 H new ATOM 0 HD11 LEU A 6 -6.169 5.369 -4.595 1.00 23.34 H new ATOM 0 HD12 LEU A 6 -4.530 5.411 -5.286 1.00 23.34 H new ATOM 0 HD13 LEU A 6 -4.795 4.728 -3.664 1.00 23.34 H new ATOM 0 HD21 LEU A 6 -6.790 6.894 -2.757 1.00 63.44 H new ATOM 0 HD22 LEU A 6 -5.439 6.315 -1.754 1.00 63.44 H new ATOM 0 HD23 LEU A 6 -5.603 8.051 -2.108 1.00 63.44 H new ATOM 89 N ALA A 7 -1.317 9.450 -2.937 1.00 45.12 N ATOM 90 CA ALA A 7 -0.979 10.688 -2.246 1.00 22.13 C ATOM 91 C ALA A 7 -0.687 11.809 -3.238 1.00 25.35 C ATOM 92 O ALA A 7 -0.834 12.989 -2.918 1.00 61.34 O ATOM 93 CB ALA A 7 0.214 10.470 -1.326 1.00 14.21 C ATOM 0 H ALA A 7 -0.657 8.687 -2.783 1.00 45.12 H new ATOM 0 HA ALA A 7 -1.838 10.986 -1.645 1.00 22.13 H new ATOM 0 HB1 ALA A 7 0.456 11.403 -0.816 1.00 14.21 H new ATOM 0 HB2 ALA A 7 -0.030 9.706 -0.588 1.00 14.21 H new ATOM 0 HB3 ALA A 7 1.072 10.145 -1.914 1.00 14.21 H new ATOM 99 N LYS A 8 -0.271 11.433 -4.442 1.00 64.22 N ATOM 100 CA LYS A 8 0.042 12.406 -5.482 1.00 63.32 C ATOM 101 C LYS A 8 -1.230 12.912 -6.154 1.00 40.11 C ATOM 102 O LYS A 8 -1.313 14.074 -6.553 1.00 72.30 O ATOM 103 CB LYS A 8 0.971 11.784 -6.528 1.00 3.44 C ATOM 104 CG LYS A 8 2.443 12.068 -6.279 1.00 54.12 C ATOM 105 CD LYS A 8 3.258 11.940 -7.555 1.00 3.52 C ATOM 106 CE LYS A 8 3.587 10.488 -7.863 1.00 63.20 C ATOM 107 NZ LYS A 8 5.039 10.200 -7.695 1.00 13.21 N ATOM 0 H LYS A 8 -0.143 10.461 -4.722 1.00 64.22 H new ATOM 0 HA LYS A 8 0.546 13.252 -5.014 1.00 63.32 H new ATOM 0 HB2 LYS A 8 0.815 10.705 -6.545 1.00 3.44 H new ATOM 0 HB3 LYS A 8 0.698 12.161 -7.514 1.00 3.44 H new ATOM 0 HG2 LYS A 8 2.557 13.073 -5.872 1.00 54.12 H new ATOM 0 HG3 LYS A 8 2.827 11.375 -5.530 1.00 54.12 H new ATOM 0 HD2 LYS A 8 2.703 12.373 -8.387 1.00 3.52 H new ATOM 0 HD3 LYS A 8 4.182 12.510 -7.457 1.00 3.52 H new ATOM 0 HE2 LYS A 8 3.009 9.838 -7.206 1.00 63.20 H new ATOM 0 HE3 LYS A 8 3.287 10.257 -8.885 1.00 63.20 H new ATOM 0 HZ1 LYS A 8 5.222 9.200 -7.914 1.00 13.21 H new ATOM 0 HZ2 LYS A 8 5.589 10.802 -8.340 1.00 13.21 H new ATOM 0 HZ3 LYS A 8 5.321 10.396 -6.713 1.00 13.21 H new ATOM 121 N VAL A 9 -2.220 12.033 -6.275 1.00 50.30 N ATOM 122 CA VAL A 9 -3.489 12.392 -6.896 1.00 53.32 C ATOM 123 C VAL A 9 -4.287 13.340 -6.008 1.00 12.30 C ATOM 124 O VAL A 9 -5.049 14.173 -6.498 1.00 41.13 O ATOM 125 CB VAL A 9 -4.342 11.144 -7.193 1.00 0.44 C ATOM 126 CG1 VAL A 9 -5.616 11.530 -7.928 1.00 50.45 C ATOM 127 CG2 VAL A 9 -3.540 10.130 -7.994 1.00 32.21 C ATOM 0 H VAL A 9 -2.167 11.067 -5.951 1.00 50.30 H new ATOM 0 HA VAL A 9 -3.251 12.892 -7.835 1.00 53.32 H new ATOM 0 HB VAL A 9 -4.624 10.684 -6.246 1.00 0.44 H new ATOM 0 HG11 VAL A 9 -6.205 10.635 -8.129 1.00 50.45 H new ATOM 0 HG12 VAL A 9 -6.197 12.217 -7.313 1.00 50.45 H new ATOM 0 HG13 VAL A 9 -5.360 12.015 -8.870 1.00 50.45 H new ATOM 0 HG21 VAL A 9 -4.158 9.255 -8.195 1.00 32.21 H new ATOM 0 HG22 VAL A 9 -3.227 10.577 -8.937 1.00 32.21 H new ATOM 0 HG23 VAL A 9 -2.660 9.830 -7.425 1.00 32.21 H new