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 -2.395 2.608 -6.189 1.00 62.35 N ATOM 9 CA LEU A 2 -1.806 3.808 -6.773 1.00 24.11 C ATOM 10 C LEU A 2 -2.666 5.033 -6.482 1.00 1.40 C ATOM 11 O LEU A 2 -2.237 6.169 -6.688 1.00 11.01 O ATOM 12 CB LEU A 2 -1.638 3.635 -8.284 1.00 12.25 C ATOM 13 CG LEU A 2 -1.023 2.313 -8.744 1.00 1.22 C ATOM 14 CD1 LEU A 2 -2.107 1.271 -8.973 1.00 43.34 C ATOM 15 CD2 LEU A 2 -0.202 2.519 -10.008 1.00 63.23 C ATOM 0 HA LEU A 2 -0.826 3.959 -6.320 1.00 24.11 H new ATOM 0 HB2 LEU A 2 -2.617 3.740 -8.752 1.00 12.25 H new ATOM 0 HB3 LEU A 2 -1.017 4.450 -8.656 1.00 12.25 H new ATOM 0 HG LEU A 2 -0.360 1.950 -7.959 1.00 1.22 H new ATOM 0 HD11 LEU A 2 -1.650 0.337 -9.300 1.00 43.34 H new ATOM 0 HD12 LEU A 2 -2.652 1.103 -8.044 1.00 43.34 H new ATOM 0 HD13 LEU A 2 -2.796 1.626 -9.739 1.00 43.34 H new ATOM 0 HD21 LEU A 2 0.228 1.568 -10.321 1.00 63.23 H new ATOM 0 HD22 LEU A 2 -0.844 2.905 -10.800 1.00 63.23 H new ATOM 0 HD23 LEU A 2 0.599 3.232 -9.810 1.00 63.23 H new ATOM 27 N PHE A 3 -3.881 4.796 -6.000 1.00 74.10 N ATOM 28 CA PHE A 3 -4.802 5.880 -5.679 1.00 40.32 C ATOM 29 C PHE A 3 -4.151 6.884 -4.732 1.00 50.00 C ATOM 30 O PHE A 3 -4.502 8.063 -4.723 1.00 2.22 O ATOM 31 CB PHE A 3 -6.080 5.323 -5.050 1.00 34.03 C ATOM 32 CG PHE A 3 -7.202 5.141 -6.032 1.00 12.12 C ATOM 33 CD1 PHE A 3 -6.971 4.558 -7.267 1.00 73.21 C ATOM 34 CD2 PHE A 3 -8.487 5.554 -5.720 1.00 15.03 C ATOM 35 CE1 PHE A 3 -8.001 4.389 -8.173 1.00 75.41 C ATOM 36 CE2 PHE A 3 -9.522 5.387 -6.621 1.00 45.03 C ATOM 37 CZ PHE A 3 -9.278 4.805 -7.850 1.00 31.20 C ATOM 0 H PHE A 3 -4.251 3.862 -5.823 1.00 74.10 H new ATOM 0 HA PHE A 3 -5.056 6.394 -6.606 1.00 40.32 H new ATOM 0 HB2 PHE A 3 -5.857 4.364 -4.583 1.00 34.03 H new ATOM 0 HB3 PHE A 3 -6.408 5.995 -4.257 1.00 34.03 H new ATOM 0 HD1 PHE A 3 -5.974 4.232 -7.525 1.00 73.21 H new ATOM 0 HD2 PHE A 3 -8.682 6.012 -4.762 1.00 15.03 H new ATOM 0 HE1 PHE A 3 -7.808 3.932 -9.132 1.00 75.41 H new ATOM 0 HE2 PHE A 3 -10.520 5.711 -6.365 1.00 45.03 H new ATOM 0 HZ PHE A 3 -10.084 4.676 -8.557 1.00 31.20 H new ATOM 47 N GLY A 4 -3.200 6.406 -3.935 1.00 11.01 N ATOM 48 CA GLY A 4 -2.515 7.273 -2.994 1.00 54.43 C ATOM 49 C GLY A 4 -1.226 7.837 -3.558 1.00 53.42 C ATOM 50 O GLY A 4 -0.671 8.795 -3.020 1.00 14.40 O ATOM 0 H GLY A 4 -2.892 5.434 -3.924 1.00 11.01 H new ATOM 0 HA2 GLY A 4 -3.175 8.094 -2.714 1.00 54.43 H new ATOM 0 HA3 GLY A 4 -2.296 6.715 -2.084 1.00 54.43 H new ATOM 54 N VAL A 5 -0.747 7.241 -4.645 1.00 41.12 N ATOM 55 CA VAL A 5 0.486 7.689 -5.282 1.00 55.34 C ATOM 56 C VAL A 5 0.206 8.770 -6.321 1.00 12.14 C ATOM 57 O VAL A 5 0.903 9.784 -6.381 1.00 13.13 O ATOM 58 CB VAL A 5 1.224 6.520 -5.961 1.00 1.23 C ATOM 59 CG1 VAL A 5 2.598 6.963 -6.440 1.00 70.25 C ATOM 60 CG2 VAL A 5 1.338 5.339 -5.009 1.00 74.43 C ATOM 0 H VAL A 5 -1.194 6.447 -5.103 1.00 41.12 H new ATOM 0 HA VAL A 5 1.118 8.100 -4.495 1.00 55.34 H new ATOM 0 HB VAL A 5 0.647 6.203 -6.830 1.00 1.23 H new ATOM 0 HG11 VAL A 5 3.105 6.124 -6.917 1.00 70.25 H new ATOM 0 HG12 VAL A 5 2.488 7.776 -7.157 1.00 70.25 H new ATOM 0 HG13 VAL A 5 3.187 7.306 -5.589 1.00 70.25 H new ATOM 0 HG21 VAL A 5 1.862 4.522 -5.504 1.00 74.43 H new ATOM 0 HG22 VAL A 5 1.893 5.640 -4.120 1.00 74.43 H new ATOM 0 HG23 VAL A 5 0.341 5.008 -4.719 1.00 74.43 H new ATOM 70 N LEU A 6 -0.818 8.548 -7.137 1.00 34.43 N ATOM 71 CA LEU A 6 -1.192 9.503 -8.174 1.00 1.22 C ATOM 72 C LEU A 6 -1.796 10.763 -7.562 1.00 32.25 C ATOM 73 O LEU A 6 -1.595 11.867 -8.065 1.00 55.52 O ATOM 74 CB LEU A 6 -2.187 8.867 -9.146 1.00 43.44 C ATOM 75 CG LEU A 6 -1.897 9.074 -10.634 1.00 10.15 C ATOM 76 CD1 LEU A 6 -0.771 8.160 -11.090 1.00 63.11 C ATOM 77 CD2 LEU A 6 -3.152 8.832 -11.460 1.00 65.50 C ATOM 0 H LEU A 6 -1.405 7.714 -7.101 1.00 34.43 H new ATOM 0 HA LEU A 6 -0.290 9.782 -8.718 1.00 1.22 H new ATOM 0 HB2 LEU A 6 -2.223 7.796 -8.949 1.00 43.44 H new ATOM 0 HB3 LEU A 6 -3.179 9.264 -8.931 1.00 43.44 H new ATOM 0 HG LEU A 6 -1.582 10.107 -10.784 1.00 10.15 H new ATOM 0 HD11 LEU A 6 -0.579 8.321 -12.151 1.00 63.11 H new ATOM 0 HD12 LEU A 6 0.131 8.382 -10.520 1.00 63.11 H new ATOM 0 HD13 LEU A 6 -1.057 7.121 -10.927 1.00 63.11 H new ATOM 0 HD21 LEU A 6 -2.928 8.984 -12.516 1.00 65.50 H new ATOM 0 HD22 LEU A 6 -3.498 7.810 -11.306 1.00 65.50 H new ATOM 0 HD23 LEU A 6 -3.931 9.529 -11.151 1.00 65.50 H new ATOM 89 N ALA A 7 -2.535 10.588 -6.471 1.00 14.31 N ATOM 90 CA ALA A 7 -3.165 11.711 -5.787 1.00 52.13 C ATOM 91 C ALA A 7 -2.120 12.637 -5.174 1.00 70.30 C ATOM 92 O ALA A 7 -2.328 13.846 -5.075 1.00 41.34 O ATOM 93 CB ALA A 7 -4.121 11.208 -4.716 1.00 21.33 C ATOM 0 H ALA A 7 -2.712 9.680 -6.042 1.00 14.31 H new ATOM 0 HA ALA A 7 -3.730 12.282 -6.524 1.00 52.13 H new ATOM 0 HB1 ALA A 7 -4.584 12.057 -4.214 1.00 21.33 H new ATOM 0 HB2 ALA A 7 -4.894 10.594 -5.178 1.00 21.33 H new ATOM 0 HB3 ALA A 7 -3.571 10.612 -3.988 1.00 21.33 H new ATOM 99 N LYS A 8 -0.996 12.061 -4.762 1.00 45.12 N ATOM 100 CA LYS A 8 0.084 12.834 -4.159 1.00 34.14 C ATOM 101 C LYS A 8 0.687 13.806 -5.168 1.00 23.45 C ATOM 102 O LYS A 8 0.915 14.975 -4.858 1.00 50.34 O ATOM 103 CB LYS A 8 1.170 11.899 -3.622 1.00 72.11 C ATOM 104 CG LYS A 8 1.055 11.624 -2.133 1.00 11.44 C ATOM 105 CD LYS A 8 2.226 12.214 -1.365 1.00 22.11 C ATOM 106 CE LYS A 8 1.770 12.874 -0.073 1.00 21.24 C ATOM 107 NZ LYS A 8 1.353 14.287 -0.289 1.00 21.15 N ATOM 0 H LYS A 8 -0.809 11.061 -4.835 1.00 45.12 H new ATOM 0 HA LYS A 8 -0.332 13.409 -3.332 1.00 34.14 H new ATOM 0 HB2 LYS A 8 1.123 10.953 -4.162 1.00 72.11 H new ATOM 0 HB3 LYS A 8 2.147 12.335 -3.828 1.00 72.11 H new ATOM 0 HG2 LYS A 8 0.123 12.044 -1.755 1.00 11.44 H new ATOM 0 HG3 LYS A 8 1.012 10.548 -1.963 1.00 11.44 H new ATOM 0 HD2 LYS A 8 2.947 11.428 -1.139 1.00 22.11 H new ATOM 0 HD3 LYS A 8 2.739 12.947 -1.988 1.00 22.11 H new ATOM 0 HE2 LYS A 8 0.938 12.310 0.349 1.00 21.24 H new ATOM 0 HE3 LYS A 8 2.579 12.842 0.657 1.00 21.24 H new ATOM 0 HZ1 LYS A 8 1.049 14.701 0.615 1.00 21.15 H new ATOM 0 HZ2 LYS A 8 2.154 14.831 -0.668 1.00 21.15 H new ATOM 0 HZ3 LYS A 8 0.564 14.316 -0.966 1.00 21.15 H new ATOM 121 N VAL A 9 0.943 13.314 -6.376 1.00 23.02 N ATOM 122 CA VAL A 9 1.518 14.140 -7.431 1.00 60.31 C ATOM 123 C VAL A 9 0.549 15.235 -7.861 1.00 1.54 C ATOM 124 O VAL A 9 0.964 16.314 -8.284 1.00 71.24 O ATOM 125 CB VAL A 9 1.898 13.294 -8.661 1.00 53.23 C ATOM 126 CG1 VAL A 9 2.589 14.154 -9.708 1.00 4.42 C ATOM 127 CG2 VAL A 9 2.781 12.125 -8.252 1.00 12.12 C ATOM 0 H VAL A 9 0.761 12.348 -6.648 1.00 23.02 H new ATOM 0 HA VAL A 9 2.419 14.597 -7.021 1.00 60.31 H new ATOM 0 HB VAL A 9 0.985 12.893 -9.100 1.00 53.23 H new ATOM 0 HG11 VAL A 9 2.850 13.539 -10.569 1.00 4.42 H new ATOM 0 HG12 VAL A 9 1.918 14.953 -10.023 1.00 4.42 H new ATOM 0 HG13 VAL A 9 3.495 14.587 -9.283 1.00 4.42 H new ATOM 0 HG21 VAL A 9 3.040 11.538 -9.134 1.00 12.12 H new ATOM 0 HG22 VAL A 9 3.692 12.502 -7.787 1.00 12.12 H new ATOM 0 HG23 VAL A 9 2.245 11.495 -7.542 1.00 12.12 H new