USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 117 hydrogens (2 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 1 GLY N :NH3+ -119:sc= 0.122 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 162:sc= -0.0292 (180deg=-0.394) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.789 3.597 -0.880 1.00 0.00 N ATOM 2 CA GLY A 1 1.452 3.642 0.557 1.00 0.00 C ATOM 3 C GLY A 1 1.829 2.344 1.250 1.00 0.00 C ATOM 4 O GLY A 1 2.303 1.408 0.604 1.00 0.00 O ATOM 0 H1 GLY A 1 2.477 4.345 -1.099 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.200 2.670 -1.111 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.927 3.744 -1.443 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.973 4.474 1.030 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.384 3.825 0.677 1.00 0.00 H new ATOM 10 N LEU A 2 1.617 2.286 2.569 1.00 0.00 N ATOM 11 CA LEU A 2 1.936 1.108 3.369 1.00 0.00 C ATOM 12 C LEU A 2 0.961 0.961 4.546 1.00 0.00 C ATOM 13 O LEU A 2 0.701 -0.152 4.998 1.00 0.00 O ATOM 14 CB LEU A 2 3.383 1.256 3.862 1.00 0.00 C ATOM 15 CG LEU A 2 4.181 -0.050 3.981 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.525 -1.059 4.917 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.387 -0.695 2.614 1.00 0.00 C ATOM 0 H LEU A 2 1.220 3.056 3.108 1.00 0.00 H new ATOM 0 HA LEU A 2 1.837 0.205 2.766 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.913 1.924 3.182 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.367 1.741 4.838 1.00 0.00 H new ATOM 0 HG LEU A 2 5.146 0.227 4.407 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.133 -1.962 4.962 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.441 -0.628 5.915 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.532 -1.309 4.544 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.955 -1.618 2.729 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.418 -0.919 2.167 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.935 -0.010 1.967 1.00 0.00 H new ATOM 29 N PHE A 3 0.414 2.069 5.050 1.00 0.00 N ATOM 30 CA PHE A 3 -0.510 2.028 6.172 1.00 0.00 C ATOM 31 C PHE A 3 -1.747 1.152 6.023 1.00 0.00 C ATOM 32 O PHE A 3 -2.256 0.638 7.016 1.00 0.00 O ATOM 33 CB PHE A 3 -0.842 3.427 6.692 1.00 0.00 C ATOM 34 CG PHE A 3 0.202 3.974 7.637 1.00 0.00 C ATOM 35 CD1 PHE A 3 0.243 3.497 8.954 1.00 0.00 C ATOM 36 CD2 PHE A 3 1.119 4.944 7.209 1.00 0.00 C ATOM 37 CE1 PHE A 3 1.201 3.989 9.848 1.00 0.00 C ATOM 38 CE2 PHE A 3 2.083 5.434 8.102 1.00 0.00 C ATOM 39 CZ PHE A 3 2.119 4.960 9.421 1.00 0.00 C ATOM 0 H PHE A 3 0.599 3.006 4.693 1.00 0.00 H new ATOM 0 HA PHE A 3 0.058 1.497 6.936 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.949 4.106 5.846 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -1.805 3.399 7.202 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.465 2.749 9.279 1.00 0.00 H new ATOM 0 HD2 PHE A 3 1.083 5.313 6.195 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.233 3.622 10.863 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.797 6.175 7.774 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.856 5.344 10.111 1.00 0.00 H new ATOM 49 N ASP A 4 -2.233 0.971 4.793 1.00 0.00 N ATOM 50 CA ASP A 4 -3.382 0.112 4.573 1.00 0.00 C ATOM 51 C ASP A 4 -3.113 -1.338 4.966 1.00 0.00 C ATOM 52 O ASP A 4 -4.034 -2.073 5.325 1.00 0.00 O ATOM 53 CB ASP A 4 -3.876 0.223 3.131 1.00 0.00 C ATOM 54 CG ASP A 4 -4.491 1.589 2.816 1.00 0.00 C ATOM 55 OD1 ASP A 4 -4.549 2.439 3.732 1.00 0.00 O ATOM 56 OD2 ASP A 4 -4.901 1.773 1.647 1.00 0.00 O ATOM 0 H ASP A 4 -1.851 1.403 3.951 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.176 0.464 5.231 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.043 0.040 2.452 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.616 -0.555 2.945 1.00 0.00 H new ATOM 61 N ILE A 5 -1.845 -1.754 4.897 1.00 0.00 N ATOM 62 CA ILE A 5 -1.419 -3.079 5.316 1.00 0.00 C ATOM 63 C ILE A 5 -1.273 -3.110 6.836 1.00 0.00 C ATOM 64 O ILE A 5 -1.587 -4.116 7.467 1.00 0.00 O ATOM 65 CB ILE A 5 -0.093 -3.417 4.629 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.301 -3.523 3.112 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.496 -4.718 5.187 1.00 0.00 C ATOM 68 CD1 ILE A 5 1.025 -3.669 2.365 1.00 0.00 C ATOM 0 H ILE A 5 -1.085 -1.172 4.545 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.161 -3.824 5.029 1.00 0.00 H new ATOM 0 HB ILE A 5 0.617 -2.615 4.831 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.938 -4.379 2.892 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.824 -2.636 2.754 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.438 -4.937 4.683 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.674 -4.607 6.257 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.204 -5.536 5.018 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.833 -3.741 1.294 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.652 -2.800 2.564 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.536 -4.570 2.703 1.00 0.00 H new ATOM 80 N VAL A 6 -0.796 -2.011 7.430 1.00 0.00 N ATOM 81 CA VAL A 6 -0.579 -1.942 8.869 1.00 0.00 C ATOM 82 C VAL A 6 -1.906 -1.997 9.623 1.00 0.00 C ATOM 83 O VAL A 6 -2.008 -2.682 10.640 1.00 0.00 O ATOM 84 CB VAL A 6 0.189 -0.663 9.219 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.455 -0.584 10.722 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.521 -0.612 8.474 1.00 0.00 C ATOM 0 H VAL A 6 -0.554 -1.156 6.929 1.00 0.00 H new ATOM 0 HA VAL A 6 0.014 -2.804 9.174 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.427 0.184 8.917 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.001 0.332 10.947 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.493 -0.583 11.260 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.047 -1.445 11.033 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.050 0.304 8.737 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.127 -1.474 8.753 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.338 -0.630 7.400 1.00 0.00 H new ATOM 96 N LYS A 7 -2.928 -1.290 9.135 1.00 0.00 N ATOM 97 CA LYS A 7 -4.236 -1.309 9.779 1.00 0.00 C ATOM 98 C LYS A 7 -4.889 -2.684 9.653 1.00 0.00 C ATOM 99 O LYS A 7 -5.700 -3.054 10.499 1.00 0.00 O ATOM 100 CB LYS A 7 -5.133 -0.219 9.187 1.00 0.00 C ATOM 101 CG LYS A 7 -4.575 1.194 9.399 1.00 0.00 C ATOM 102 CD LYS A 7 -4.371 1.519 10.884 1.00 0.00 C ATOM 103 CE LYS A 7 -3.930 2.971 11.074 1.00 0.00 C ATOM 104 NZ LYS A 7 -4.939 3.922 10.579 1.00 0.00 N ATOM 0 H LYS A 7 -2.873 -0.703 8.303 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.100 -1.105 10.841 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.258 -0.398 8.119 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.123 -0.285 9.639 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.625 1.290 8.874 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.257 1.922 8.960 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.299 1.343 11.429 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.621 0.850 11.306 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.743 3.158 12.131 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.988 3.136 10.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.760 4.862 10.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.884 3.978 9.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.887 3.599 10.858 1.00 0.00 H new ATOM 118 N LYS A 8 -4.543 -3.442 8.607 1.00 0.00 N ATOM 119 CA LYS A 8 -5.076 -4.784 8.417 1.00 0.00 C ATOM 120 C LYS A 8 -4.442 -5.757 9.412 1.00 0.00 C ATOM 121 O LYS A 8 -5.094 -6.711 9.836 1.00 0.00 O ATOM 122 CB LYS A 8 -4.823 -5.216 6.969 1.00 0.00 C ATOM 123 CG LYS A 8 -5.340 -6.632 6.704 1.00 0.00 C ATOM 124 CD LYS A 8 -5.111 -7.046 5.248 1.00 0.00 C ATOM 125 CE LYS A 8 -5.877 -6.133 4.292 1.00 0.00 C ATOM 126 NZ LYS A 8 -5.699 -6.561 2.889 1.00 0.00 N ATOM 0 H LYS A 8 -3.894 -3.142 7.880 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.150 -4.788 8.603 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.311 -4.517 6.290 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.755 -5.173 6.757 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.836 -7.335 7.367 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.404 -6.682 6.935 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.046 -7.007 5.018 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.431 -8.078 5.105 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.937 -6.142 4.546 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.530 -5.106 4.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.230 -5.924 2.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.689 -6.529 2.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.052 -7.532 2.775 1.00 0.00 H new ATOM 140 N VAL A 9 -3.183 -5.523 9.791 1.00 0.00 N ATOM 141 CA VAL A 9 -2.493 -6.370 10.761 1.00 0.00 C ATOM 142 C VAL A 9 -3.006 -6.039 12.159 1.00 0.00 C ATOM 143 O VAL A 9 -3.160 -6.937 12.984 1.00 0.00 O ATOM 144 CB VAL A 9 -0.985 -6.111 10.667 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.232 -6.752 11.833 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.442 -6.698 9.362 1.00 0.00 C ATOM 0 H VAL A 9 -2.620 -4.749 9.437 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.684 -7.423 10.553 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.834 -5.032 10.699 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.834 -6.548 11.734 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.595 -6.336 12.773 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.398 -7.829 11.825 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.630 -6.512 9.298 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.626 -7.772 9.342 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.943 -6.228 8.516 1.00 0.00 H new ATOM 156 N VAL A 10 -3.272 -4.761 12.441 1.00 0.00 N ATOM 157 CA VAL A 10 -3.811 -4.342 13.731 1.00 0.00 C ATOM 158 C VAL A 10 -5.254 -4.836 13.851 1.00 0.00 C ATOM 159 O VAL A 10 -5.727 -5.092 14.960 1.00 0.00 O ATOM 160 CB VAL A 10 -3.747 -2.818 13.830 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.501 -2.309 15.058 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.288 -2.371 13.947 1.00 0.00 C ATOM 0 H VAL A 10 -3.120 -3.995 11.785 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.226 -4.768 14.546 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.208 -2.408 12.931 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.437 -1.222 15.100 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.547 -2.608 14.993 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.058 -2.734 15.959 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.245 -1.284 14.017 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.843 -2.810 14.840 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.735 -2.700 13.067 1.00 0.00 H new ATOM 172 N GLY A 11 -5.959 -4.978 12.726 1.00 0.00 N ATOM 173 CA GLY A 11 -7.331 -5.459 12.719 1.00 0.00 C ATOM 174 C GLY A 11 -7.423 -6.894 13.234 1.00 0.00 C ATOM 175 O GLY A 11 -8.444 -7.282 13.802 1.00 0.00 O ATOM 0 H GLY A 11 -5.591 -4.762 11.800 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.949 -4.809 13.338 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.730 -5.408 11.706 1.00 0.00 H new ATOM 179 N ALA A 12 -6.364 -7.687 13.043 1.00 0.00 N ATOM 180 CA ALA A 12 -6.315 -9.059 13.525 1.00 0.00 C ATOM 181 C ALA A 12 -6.208 -9.080 15.051 1.00 0.00 C ATOM 182 O ALA A 12 -6.628 -10.049 15.683 1.00 0.00 O ATOM 183 CB ALA A 12 -5.123 -9.770 12.890 1.00 0.00 C ATOM 0 H ALA A 12 -5.521 -7.391 12.550 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.231 -9.579 13.245 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.081 -10.799 13.247 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.233 -9.767 11.806 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.203 -9.253 13.163 1.00 0.00 H new ATOM 189 N LEU A 13 -5.649 -8.019 15.640 1.00 0.00 N ATOM 190 CA LEU A 13 -5.520 -7.884 17.085 1.00 0.00 C ATOM 191 C LEU A 13 -6.815 -7.358 17.706 1.00 0.00 C ATOM 192 O LEU A 13 -6.862 -7.106 18.910 1.00 0.00 O ATOM 193 CB LEU A 13 -4.350 -6.948 17.412 1.00 0.00 C ATOM 194 CG LEU A 13 -3.050 -7.358 16.710 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.958 -6.346 17.050 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.585 -8.742 17.160 1.00 0.00 C ATOM 0 H LEU A 13 -5.272 -7.227 15.120 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.323 -8.868 17.510 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.611 -5.931 17.119 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.188 -6.938 18.490 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.239 -7.385 15.637 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.030 -6.631 16.554 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.261 -5.356 16.710 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.802 -6.328 18.129 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.661 -9.001 16.643 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.409 -8.735 18.236 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.353 -9.479 16.923 1.00 0.00 H new ATOM 208 N GLY A 14 -7.863 -7.184 16.894 1.00 0.00 N ATOM 209 CA GLY A 14 -9.129 -6.640 17.353 1.00 0.00 C ATOM 210 C GLY A 14 -9.093 -5.113 17.426 1.00 0.00 C ATOM 211 O GLY A 14 -10.039 -4.497 17.917 1.00 0.00 O ATOM 0 H GLY A 14 -7.849 -7.419 15.901 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.926 -6.954 16.679 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.365 -7.046 18.337 1.00 0.00 H new HETATM 215 N NH2 A 15 -8.013 -4.496 16.947 1.00 0.00 N TER 218 NH2 A 15