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 0.156 3.183 0.978 1.00 22.24 N ATOM 9 CA LEU A 2 0.545 3.560 -0.376 1.00 40.40 C ATOM 10 C LEU A 2 -0.671 3.983 -1.194 1.00 32.11 C ATOM 11 O LEU A 2 -0.538 4.609 -2.246 1.00 11.25 O ATOM 12 CB LEU A 2 1.259 2.396 -1.066 1.00 54.51 C ATOM 13 CG LEU A 2 2.175 1.551 -0.181 1.00 11.23 C ATOM 14 CD1 LEU A 2 1.424 0.350 0.371 1.00 33.35 C ATOM 15 CD2 LEU A 2 3.403 1.103 -0.959 1.00 63.20 C ATOM 0 HA LEU A 2 1.227 4.407 -0.309 1.00 40.40 H new ATOM 0 HB2 LEU A 2 0.505 1.742 -1.503 1.00 54.51 H new ATOM 0 HB3 LEU A 2 1.851 2.796 -1.890 1.00 54.51 H new ATOM 0 HG LEU A 2 2.505 2.164 0.658 1.00 11.23 H new ATOM 0 HD11 LEU A 2 2.092 -0.240 0.999 1.00 33.35 H new ATOM 0 HD12 LEU A 2 0.576 0.692 0.965 1.00 33.35 H new ATOM 0 HD13 LEU A 2 1.064 -0.265 -0.454 1.00 33.35 H new ATOM 0 HD21 LEU A 2 4.044 0.503 -0.313 1.00 63.20 H new ATOM 0 HD22 LEU A 2 3.093 0.507 -1.817 1.00 63.20 H new ATOM 0 HD23 LEU A 2 3.954 1.978 -1.305 1.00 63.20 H new ATOM 27 N PHE A 3 -1.857 3.638 -0.703 1.00 2.01 N ATOM 28 CA PHE A 3 -3.097 3.983 -1.387 1.00 75.44 C ATOM 29 C PHE A 3 -3.177 5.484 -1.645 1.00 54.52 C ATOM 30 O PHE A 3 -3.854 5.932 -2.571 1.00 23.55 O ATOM 31 CB PHE A 3 -4.303 3.531 -0.561 1.00 73.31 C ATOM 32 CG PHE A 3 -4.195 2.117 -0.066 1.00 61.33 C ATOM 33 CD1 PHE A 3 -3.559 1.149 -0.827 1.00 44.32 C ATOM 34 CD2 PHE A 3 -4.730 1.755 1.160 1.00 60.25 C ATOM 35 CE1 PHE A 3 -3.457 -0.153 -0.375 1.00 2.23 C ATOM 36 CE2 PHE A 3 -4.631 0.455 1.617 1.00 22.54 C ATOM 37 CZ PHE A 3 -3.995 -0.501 0.849 1.00 44.32 C ATOM 0 H PHE A 3 -1.985 3.120 0.166 1.00 2.01 H new ATOM 0 HA PHE A 3 -3.109 3.466 -2.347 1.00 75.44 H new ATOM 0 HB2 PHE A 3 -4.419 4.198 0.293 1.00 73.31 H new ATOM 0 HB3 PHE A 3 -5.204 3.628 -1.166 1.00 73.31 H new ATOM 0 HD1 PHE A 3 -3.138 1.415 -1.785 1.00 44.32 H new ATOM 0 HD2 PHE A 3 -5.230 2.497 1.765 1.00 60.25 H new ATOM 0 HE1 PHE A 3 -2.958 -0.897 -0.978 1.00 2.23 H new ATOM 0 HE2 PHE A 3 -5.051 0.186 2.575 1.00 22.54 H new ATOM 0 HZ PHE A 3 -3.919 -1.518 1.205 1.00 44.32 H new ATOM 47 N GLY A 4 -2.481 6.259 -0.818 1.00 73.22 N ATOM 48 CA GLY A 4 -2.487 7.702 -0.972 1.00 21.11 C ATOM 49 C GLY A 4 -1.321 8.201 -1.802 1.00 1.00 C ATOM 50 O GLY A 4 -1.305 9.354 -2.234 1.00 74.30 O ATOM 0 H GLY A 4 -1.913 5.913 -0.044 1.00 73.22 H new ATOM 0 HA2 GLY A 4 -3.421 8.010 -1.441 1.00 21.11 H new ATOM 0 HA3 GLY A 4 -2.455 8.170 0.012 1.00 21.11 H new ATOM 54 N VAL A 5 -0.340 7.332 -2.025 1.00 30.03 N ATOM 55 CA VAL A 5 0.836 7.691 -2.808 1.00 22.00 C ATOM 56 C VAL A 5 0.647 7.335 -4.278 1.00 61.41 C ATOM 57 O VAL A 5 1.272 7.929 -5.158 1.00 32.12 O ATOM 58 CB VAL A 5 2.099 6.986 -2.279 1.00 4.54 C ATOM 59 CG1 VAL A 5 3.342 7.525 -2.972 1.00 14.12 C ATOM 60 CG2 VAL A 5 2.207 7.150 -0.770 1.00 65.10 C ATOM 0 H VAL A 5 -0.337 6.374 -1.674 1.00 30.03 H new ATOM 0 HA VAL A 5 0.963 8.769 -2.712 1.00 22.00 H new ATOM 0 HB VAL A 5 2.021 5.922 -2.502 1.00 4.54 H new ATOM 0 HG11 VAL A 5 4.224 7.015 -2.585 1.00 14.12 H new ATOM 0 HG12 VAL A 5 3.264 7.352 -4.045 1.00 14.12 H new ATOM 0 HG13 VAL A 5 3.429 8.595 -2.783 1.00 14.12 H new ATOM 0 HG21 VAL A 5 3.105 6.646 -0.413 1.00 65.10 H new ATOM 0 HG22 VAL A 5 2.263 8.210 -0.522 1.00 65.10 H new ATOM 0 HG23 VAL A 5 1.331 6.712 -0.293 1.00 65.10 H new ATOM 70 N LEU A 6 -0.219 6.361 -4.539 1.00 5.25 N ATOM 71 CA LEU A 6 -0.491 5.925 -5.904 1.00 34.25 C ATOM 72 C LEU A 6 -1.634 6.729 -6.514 1.00 52.43 C ATOM 73 O LEU A 6 -1.702 6.906 -7.730 1.00 63.23 O ATOM 74 CB LEU A 6 -0.834 4.434 -5.925 1.00 2.15 C ATOM 75 CG LEU A 6 0.039 3.557 -6.823 1.00 40.42 C ATOM 76 CD1 LEU A 6 -0.011 2.108 -6.366 1.00 71.21 C ATOM 77 CD2 LEU A 6 -0.402 3.676 -8.275 1.00 1.41 C ATOM 0 H LEU A 6 -0.744 5.859 -3.823 1.00 5.25 H new ATOM 0 HA LEU A 6 0.406 6.094 -6.499 1.00 34.25 H new ATOM 0 HB2 LEU A 6 -0.770 4.053 -4.906 1.00 2.15 H new ATOM 0 HB3 LEU A 6 -1.871 4.325 -6.242 1.00 2.15 H new ATOM 0 HG LEU A 6 1.069 3.905 -6.747 1.00 40.42 H new ATOM 0 HD11 LEU A 6 0.616 1.499 -7.017 1.00 71.21 H new ATOM 0 HD12 LEU A 6 0.353 2.037 -5.341 1.00 71.21 H new ATOM 0 HD13 LEU A 6 -1.039 1.747 -6.412 1.00 71.21 H new ATOM 0 HD21 LEU A 6 0.230 3.045 -8.900 1.00 1.41 H new ATOM 0 HD22 LEU A 6 -1.440 3.355 -8.368 1.00 1.41 H new ATOM 0 HD23 LEU A 6 -0.313 4.713 -8.599 1.00 1.41 H new ATOM 89 N ALA A 7 -2.530 7.217 -5.662 1.00 25.13 N ATOM 90 CA ALA A 7 -3.667 8.007 -6.117 1.00 30.41 C ATOM 91 C ALA A 7 -3.274 9.465 -6.328 1.00 22.24 C ATOM 92 O ALA A 7 -3.744 10.117 -7.260 1.00 11.22 O ATOM 93 CB ALA A 7 -4.812 7.905 -5.120 1.00 53.44 C ATOM 0 H ALA A 7 -2.490 7.079 -4.652 1.00 25.13 H new ATOM 0 HA ALA A 7 -3.997 7.606 -7.075 1.00 30.41 H new ATOM 0 HB1 ALA A 7 -5.655 8.500 -5.472 1.00 53.44 H new ATOM 0 HB2 ALA A 7 -5.118 6.863 -5.023 1.00 53.44 H new ATOM 0 HB3 ALA A 7 -4.484 8.279 -4.150 1.00 53.44 H new ATOM 99 N LYS A 8 -2.409 9.971 -5.455 1.00 51.53 N ATOM 100 CA LYS A 8 -1.951 11.353 -5.545 1.00 74.12 C ATOM 101 C LYS A 8 -1.307 11.625 -6.901 1.00 3.35 C ATOM 102 O LYS A 8 -1.285 12.763 -7.372 1.00 21.45 O ATOM 103 CB LYS A 8 -0.954 11.656 -4.424 1.00 75.43 C ATOM 104 CG LYS A 8 0.414 11.035 -4.644 1.00 3.03 C ATOM 105 CD LYS A 8 1.384 11.417 -3.538 1.00 13.42 C ATOM 106 CE LYS A 8 2.372 12.476 -4.004 1.00 34.20 C ATOM 107 NZ LYS A 8 1.833 13.853 -3.828 1.00 2.01 N ATOM 0 H LYS A 8 -2.011 9.445 -4.677 1.00 51.53 H new ATOM 0 HA LYS A 8 -2.818 12.005 -5.437 1.00 74.12 H new ATOM 0 HB2 LYS A 8 -0.843 12.736 -4.330 1.00 75.43 H new ATOM 0 HB3 LYS A 8 -1.361 11.294 -3.480 1.00 75.43 H new ATOM 0 HG2 LYS A 8 0.319 9.950 -4.688 1.00 3.03 H new ATOM 0 HG3 LYS A 8 0.811 11.359 -5.606 1.00 3.03 H new ATOM 0 HD2 LYS A 8 0.828 11.790 -2.678 1.00 13.42 H new ATOM 0 HD3 LYS A 8 1.927 10.532 -3.207 1.00 13.42 H new ATOM 0 HE2 LYS A 8 3.302 12.376 -3.445 1.00 34.20 H new ATOM 0 HE3 LYS A 8 2.612 12.311 -5.054 1.00 34.20 H new ATOM 0 HZ1 LYS A 8 2.536 14.546 -4.157 1.00 2.01 H new ATOM 0 HZ2 LYS A 8 0.959 13.957 -4.382 1.00 2.01 H new ATOM 0 HZ3 LYS A 8 1.628 14.019 -2.822 1.00 2.01 H new ATOM 121 N VAL A 9 -0.784 10.574 -7.524 1.00 5.30 N ATOM 122 CA VAL A 9 -0.141 10.700 -8.827 1.00 3.04 C ATOM 123 C VAL A 9 -1.130 11.179 -9.883 1.00 45.34 C ATOM 124 O VAL A 9 -0.753 11.860 -10.837 1.00 11.43 O ATOM 125 CB VAL A 9 0.472 9.362 -9.282 1.00 11.14 C ATOM 126 CG1 VAL A 9 1.219 9.536 -10.595 1.00 1.00 C ATOM 127 CG2 VAL A 9 1.391 8.804 -8.206 1.00 0.14 C ATOM 0 H VAL A 9 -0.793 9.626 -7.148 1.00 5.30 H new ATOM 0 HA VAL A 9 0.655 11.437 -8.718 1.00 3.04 H new ATOM 0 HB VAL A 9 -0.336 8.648 -9.443 1.00 11.14 H new ATOM 0 HG11 VAL A 9 1.645 8.580 -10.901 1.00 1.00 H new ATOM 0 HG12 VAL A 9 0.529 9.888 -11.362 1.00 1.00 H new ATOM 0 HG13 VAL A 9 2.019 10.265 -10.465 1.00 1.00 H new ATOM 0 HG21 VAL A 9 1.815 7.859 -8.544 1.00 0.14 H new ATOM 0 HG22 VAL A 9 2.195 9.513 -8.011 1.00 0.14 H new ATOM 0 HG23 VAL A 9 0.822 8.640 -7.291 1.00 0.14 H new