USER MOD reduce.3.24.130724 H: found=0, std=0, add=45, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 0 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 NoAdj-H: A 7 CGU HN2 : A 7 CGU N : A 6 LEU C :(H bumps) USER MOD NoAdj-H: A 7 CGU H : A 7 CGU N : A 6 LEU C :(H bumps) USER MOD NoAdj-H: A 8 CGU HN2 : A 8 CGU N : A 7 CGU C :(H bumps) USER MOD NoAdj-H: A 8 CGU H : A 8 CGU N : A 7 CGU C :(H bumps) USER MOD NoAdj-H: A 15 CGU H : A 15 CGU N : A 14 LEU C :(H bumps) USER MOD NoAdj-H: A 17 CGU HN2 : A 17 CGU N : A 16 ARG C :(H bumps) USER MOD NoAdj-H: A 17 CGU H : A 17 CGU N : A 16 ARG C :(H bumps) USER MOD NoAdj-H: A 20 CGU H : A 20 CGU N : A 19 MET C :(H bumps) USER MOD NoAdj-H: A 21 CGU HN2 : A 21 CGU N : A 20 CGU C :(H bumps) USER MOD NoAdj-H: A 26 CGU HN2 : A 26 CGU N : A 25 PHE C :(H bumps) USER MOD NoAdj-H: A 26 CGU H : A 26 CGU N : A 25 PHE C :(H bumps) USER MOD NoAdj-H: A 27 CGU HN2 : A 27 CGU N : A 26 CGU C :(H bumps) USER MOD NoAdj-H: A 27 CGU H : A 27 CGU N : A 26 CGU C :(H bumps) USER MOD NoAdj-H: A 30 CGU HN2 : A 30 CGU N : A 29 ARG C :(H bumps) USER MOD NoAdj-H: A 30 CGU H : A 30 CGU N : A 29 ARG C :(H bumps) USER MOD NoAdj-H: A 33 CGU H : A 33 CGU N : A 32 PHE C :(H bumps) USER MOD NoAdj-H: A 36 CGU HN2 : A 36 CGU N : A 35 THR C :(H bumps) USER MOD NoAdj-H: A 36 CGU H : A 36 CGU N : A 35 THR C :(H bumps) USER MOD NoAdj-H: A 40 CGU HN2 : A 40 CGU N : A 39 THR C :(H bumps) USER MOD NoAdj-H: A 40 CGU H : A 40 CGU N : A 39 THR C :(H bumps) USER MOD Single : A 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 8.603 -16.535 -3.911 1.00 0.00 N ATOM 2 CA TYR A 1 8.811 -15.327 -3.116 1.00 0.00 C ATOM 3 C TYR A 1 8.106 -14.145 -3.738 1.00 0.00 C ATOM 4 O TYR A 1 8.715 -13.121 -4.073 1.00 0.00 O ATOM 0 H1 TYR A 1 9.097 -17.334 -3.464 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.586 -16.744 -3.966 1.00 0.00 H new ATOM 0 H3 TYR A 1 8.978 -16.389 -4.870 1.00 0.00 H new ATOM 5 N ASN A 2 6.798 -14.264 -3.887 1.00 0.00 N ATOM 6 CA ASN A 2 5.981 -13.168 -4.406 1.00 0.00 C ATOM 7 C ASN A 2 5.962 -12.012 -3.433 1.00 0.00 C ATOM 8 O ASN A 2 5.912 -10.836 -3.813 1.00 0.00 O ATOM 0 H ASN A 2 6.273 -15.108 -3.657 1.00 0.00 H new ATOM 9 N SER A 3 5.992 -12.336 -2.154 1.00 0.00 N ATOM 10 CA SER A 3 6.093 -11.328 -1.102 1.00 0.00 C ATOM 11 C SER A 3 7.136 -11.719 -0.081 1.00 0.00 C ATOM 12 O SER A 3 8.268 -11.222 -0.079 1.00 0.00 O ATOM 0 H SER A 3 5.948 -13.296 -1.811 1.00 0.00 H new ATOM 13 N GLY A 4 6.763 -12.610 0.821 1.00 0.00 N ATOM 14 CA GLY A 4 7.659 -13.072 1.874 1.00 0.00 C ATOM 15 C GLY A 4 8.332 -11.947 2.623 1.00 0.00 C ATOM 16 O GLY A 4 9.369 -12.137 3.278 1.00 0.00 O ATOM 0 H GLY A 4 5.836 -13.034 0.847 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.095 -13.682 2.579 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.422 -13.715 1.436 1.00 0.00 H new ATOM 17 N LYS A 5 7.754 -10.764 2.569 1.00 0.00 N ATOM 18 CA LYS A 5 8.284 -9.581 3.246 1.00 0.00 C ATOM 19 C LYS A 5 9.778 -9.444 3.077 1.00 0.00 C ATOM 20 O LYS A 5 10.539 -9.388 4.052 1.00 0.00 O ATOM 0 H LYS A 5 6.894 -10.587 2.050 1.00 0.00 H new ATOM 21 N LEU A 6 10.216 -9.415 1.829 1.00 0.00 N ATOM 22 CA LEU A 6 11.617 -9.130 1.521 1.00 0.00 C ATOM 23 C LEU A 6 12.087 -7.934 2.323 1.00 0.00 C ATOM 24 O LEU A 6 13.018 -8.013 3.132 1.00 0.00 O ATOM 0 H LEU A 6 9.628 -9.584 1.013 1.00 0.00 H new HETATM 25 N CGU A 7 11.457 -6.798 2.093 1.00 0.00 N HETATM 26 CA CGU A 7 11.651 -5.568 2.857 1.00 0.00 C HETATM 27 C CGU A 7 12.848 -4.760 2.411 1.00 0.00 C HETATM 28 O CGU A 7 12.919 -3.539 2.665 1.00 0.00 O HETATM 29 N CGU A 8 13.815 -5.378 1.767 1.00 0.00 N HETATM 30 CA CGU A 8 14.906 -4.655 1.121 1.00 0.00 C HETATM 31 C CGU A 8 14.630 -4.521 -0.362 1.00 0.00 C HETATM 32 O CGU A 8 15.532 -4.314 -1.182 1.00 0.00 O ATOM 33 N PHE A 9 13.367 -4.650 -0.735 1.00 0.00 N ATOM 34 CA PHE A 9 12.968 -4.697 -2.142 1.00 0.00 C ATOM 35 C PHE A 9 11.469 -4.636 -2.291 1.00 0.00 C ATOM 36 O PHE A 9 10.898 -5.066 -3.310 1.00 0.00 O ATOM 0 H PHE A 9 12.590 -4.725 -0.079 1.00 0.00 H new ATOM 37 N VAL A 10 10.784 -4.088 -1.307 1.00 0.00 N ATOM 38 CA VAL A 10 9.320 -4.122 -1.259 1.00 0.00 C ATOM 39 C VAL A 10 8.774 -2.719 -1.127 1.00 0.00 C ATOM 40 O VAL A 10 9.428 -1.734 -1.515 1.00 0.00 O ATOM 0 H VAL A 10 11.216 -3.607 -0.518 1.00 0.00 H new ATOM 41 N GLN A 11 7.596 -2.575 -0.553 1.00 0.00 N ATOM 42 CA GLN A 11 6.896 -1.293 -0.468 1.00 0.00 C ATOM 43 C GLN A 11 5.548 -1.466 0.200 1.00 0.00 C ATOM 44 O GLN A 11 4.795 -2.402 -0.128 1.00 0.00 O ATOM 0 H GLN A 11 7.086 -3.348 -0.126 1.00 0.00 H new ATOM 45 N GLY A 12 5.228 -0.609 1.155 1.00 0.00 N ATOM 46 CA GLY A 12 3.920 -0.653 1.800 1.00 0.00 C ATOM 47 C GLY A 12 3.798 0.340 2.929 1.00 0.00 C ATOM 48 O GLY A 12 3.459 -0.001 4.071 1.00 0.00 O ATOM 0 H GLY A 12 5.849 0.122 1.501 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.146 -0.452 1.059 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.741 -1.658 2.183 1.00 0.00 H new ATOM 49 N ASN A 13 4.058 1.597 2.626 1.00 0.00 N ATOM 50 CA ASN A 13 3.865 2.683 3.583 1.00 0.00 C ATOM 51 C ASN A 13 3.169 3.855 2.934 1.00 0.00 C ATOM 52 O ASN A 13 2.816 3.828 1.747 1.00 0.00 O ATOM 0 H ASN A 13 4.407 1.899 1.716 1.00 0.00 H new ATOM 53 N LEU A 14 2.975 4.917 3.700 1.00 0.00 N ATOM 54 CA LEU A 14 2.215 6.072 3.224 1.00 0.00 C ATOM 55 C LEU A 14 2.890 7.362 3.629 1.00 0.00 C ATOM 56 O LEU A 14 3.165 8.241 2.804 1.00 0.00 O ATOM 0 H LEU A 14 3.330 5.007 4.652 1.00 0.00 H new HETATM 57 N CGU A 15 3.150 7.499 4.917 1.00 0.00 N HETATM 58 CA CGU A 15 3.848 8.667 5.444 1.00 0.00 C HETATM 59 C CGU A 15 5.109 8.942 4.658 1.00 0.00 C HETATM 60 O CGU A 15 5.389 10.071 4.238 1.00 0.00 O HETATM 0 HN2 CGU A 15 2.278 7.189 5.347 1.00 0.00 H new ATOM 61 N ARG A 16 5.901 7.905 4.458 1.00 0.00 N ATOM 62 CA ARG A 16 7.153 8.015 3.712 1.00 0.00 C ATOM 63 C ARG A 16 6.952 8.604 2.336 1.00 0.00 C ATOM 64 O ARG A 16 7.504 9.664 1.994 1.00 0.00 O ATOM 0 H ARG A 16 5.702 6.966 4.803 1.00 0.00 H new HETATM 65 N CGU A 17 6.151 7.950 1.516 1.00 0.00 N HETATM 66 CA CGU A 17 6.008 8.325 0.110 1.00 0.00 C HETATM 67 C CGU A 17 4.628 8.830 -0.244 1.00 0.00 C HETATM 68 O CGU A 17 3.955 8.309 -1.153 1.00 0.00 O ATOM 69 N CYS A 18 4.160 9.843 0.465 1.00 0.00 N ATOM 70 CA CYS A 18 2.918 10.524 0.095 1.00 0.00 C ATOM 71 C CYS A 18 2.700 11.780 0.900 1.00 0.00 C ATOM 72 O CYS A 18 2.313 12.834 0.373 1.00 0.00 O ATOM 0 H CYS A 18 4.615 10.216 1.298 1.00 0.00 H new ATOM 73 N MET A 19 2.959 11.700 2.187 1.00 0.00 N ATOM 74 CA MET A 19 2.658 12.806 3.104 1.00 0.00 C ATOM 75 C MET A 19 3.779 13.820 3.016 1.00 0.00 C ATOM 76 O MET A 19 4.536 13.878 2.020 1.00 0.00 O ATOM 0 H MET A 19 3.378 10.884 2.634 1.00 0.00 H new HETATM 77 N CGU A 20 3.959 14.631 4.037 1.00 0.00 N HETATM 78 CA CGU A 20 4.880 15.765 4.024 1.00 0.00 C HETATM 79 C CGU A 20 4.884 16.525 2.717 1.00 0.00 C HETATM 80 O CGU A 20 5.854 17.248 2.411 1.00 0.00 O HETATM 0 HN2 CGU A 20 3.878 14.050 4.871 1.00 0.00 H new HETATM 81 N CGU A 21 3.828 16.417 1.932 1.00 0.00 N HETATM 82 CA CGU A 21 3.813 16.999 0.587 1.00 0.00 C HETATM 83 C CGU A 21 2.452 16.831 -0.041 1.00 0.00 C HETATM 84 O CGU A 21 1.466 17.454 0.410 1.00 0.00 O HETATM 0 H CGU A 21 2.987 15.980 2.308 1.00 0.00 H new ATOM 85 N LYS A 22 2.321 16.007 -1.061 1.00 0.00 N ATOM 86 CA LYS A 22 1.039 15.764 -1.721 1.00 0.00 C ATOM 87 C LYS A 22 1.197 14.848 -2.914 1.00 0.00 C ATOM 88 O LYS A 22 2.151 14.969 -3.698 1.00 0.00 O ATOM 0 H LYS A 22 3.098 15.482 -1.462 1.00 0.00 H new ATOM 89 N CYS A 23 0.263 13.925 -3.084 1.00 0.00 N ATOM 90 CA CYS A 23 0.356 12.935 -4.157 1.00 0.00 C ATOM 91 C CYS A 23 -0.955 12.790 -4.898 1.00 0.00 C ATOM 92 O CYS A 23 -1.300 13.609 -5.764 1.00 0.00 O ATOM 0 H CYS A 23 -0.567 13.837 -2.498 1.00 0.00 H new ATOM 93 N SER A 24 -1.720 11.767 -4.571 1.00 0.00 N ATOM 94 CA SER A 24 -2.939 11.434 -5.304 1.00 0.00 C ATOM 95 C SER A 24 -3.637 10.249 -4.679 1.00 0.00 C ATOM 96 O SER A 24 -2.998 9.353 -4.104 1.00 0.00 O ATOM 0 H SER A 24 -1.520 11.140 -3.792 1.00 0.00 H new ATOM 97 N PHE A 25 -4.955 10.224 -4.765 1.00 0.00 N ATOM 98 CA PHE A 25 -5.729 9.074 -4.299 1.00 0.00 C ATOM 99 C PHE A 25 -5.361 7.832 -5.074 1.00 0.00 C ATOM 100 O PHE A 25 -5.372 6.711 -4.537 1.00 0.00 O ATOM 0 H PHE A 25 -5.516 10.983 -5.152 1.00 0.00 H new HETATM 101 N CGU A 26 -5.048 8.004 -6.344 1.00 0.00 N HETATM 102 CA CGU A 26 -4.516 6.894 -7.142 1.00 0.00 C HETATM 103 C CGU A 26 -3.148 6.522 -6.605 1.00 0.00 C HETATM 104 O CGU A 26 -2.426 7.361 -6.056 1.00 0.00 O HETATM 105 N CGU A 27 -2.790 5.262 -6.739 1.00 0.00 N HETATM 106 CA CGU A 27 -1.602 4.670 -6.135 1.00 0.00 C HETATM 107 C CGU A 27 -1.854 4.232 -4.709 1.00 0.00 C HETATM 108 O CGU A 27 -1.334 3.174 -4.283 1.00 0.00 O ATOM 109 N ALA A 28 -2.595 5.005 -3.936 1.00 0.00 N ATOM 110 CA ALA A 28 -2.995 4.554 -2.596 1.00 0.00 C ATOM 111 C ALA A 28 -3.914 3.364 -2.731 1.00 0.00 C ATOM 112 O ALA A 28 -3.810 2.374 -2.002 1.00 0.00 O ATOM 0 H ALA A 28 -2.932 5.932 -4.197 1.00 0.00 H new ATOM 113 N ARG A 29 -4.855 3.463 -3.647 1.00 0.00 N ATOM 114 CA ARG A 29 -5.699 2.326 -4.006 1.00 0.00 C ATOM 115 C ARG A 29 -4.909 1.067 -4.273 1.00 0.00 C ATOM 116 O ARG A 29 -5.415 -0.055 -4.048 1.00 0.00 O ATOM 0 H ARG A 29 -5.060 4.319 -4.162 1.00 0.00 H new HETATM 117 N CGU A 30 -3.676 1.175 -4.728 1.00 0.00 N HETATM 118 CA CGU A 30 -2.889 0.010 -5.131 1.00 0.00 C HETATM 119 C CGU A 30 -2.201 -0.655 -3.962 1.00 0.00 C HETATM 120 O CGU A 30 -1.968 -1.878 -3.969 1.00 0.00 O ATOM 121 N VAL A 31 -1.863 0.111 -2.943 1.00 0.00 N ATOM 122 CA VAL A 31 -1.170 -0.430 -1.771 1.00 0.00 C ATOM 123 C VAL A 31 -2.153 -1.083 -0.829 1.00 0.00 C ATOM 124 O VAL A 31 -1.903 -2.167 -0.280 1.00 0.00 O ATOM 0 H VAL A 31 -2.054 1.112 -2.895 1.00 0.00 H new ATOM 125 N PHE A 32 -3.284 -0.439 -0.607 1.00 0.00 N ATOM 126 CA PHE A 32 -4.374 -1.033 0.162 1.00 0.00 C ATOM 127 C PHE A 32 -5.040 -2.183 -0.567 1.00 0.00 C ATOM 128 O PHE A 32 -5.785 -2.974 0.042 1.00 0.00 O ATOM 0 H PHE A 32 -3.477 0.502 -0.949 1.00 0.00 H new HETATM 129 N CGU A 33 -4.798 -2.327 -1.855 1.00 0.00 N HETATM 130 CA CGU A 33 -5.368 -3.416 -2.650 1.00 0.00 C HETATM 131 C CGU A 33 -6.854 -3.605 -2.464 1.00 0.00 C HETATM 132 O CGU A 33 -7.379 -4.733 -2.583 1.00 0.00 O HETATM 0 HN2 CGU A 33 -3.801 -2.121 -1.913 1.00 0.00 H new ATOM 133 N ASN A 34 -7.592 -2.546 -2.192 1.00 0.00 N ATOM 134 CA ASN A 34 -9.053 -2.594 -2.116 1.00 0.00 C ATOM 135 C ASN A 34 -9.631 -1.203 -1.997 1.00 0.00 C ATOM 136 O ASN A 34 -9.223 -0.405 -1.140 1.00 0.00 O ATOM 0 H ASN A 34 -7.201 -1.621 -2.016 1.00 0.00 H new ATOM 137 N THR A 35 -10.574 -0.876 -2.860 1.00 0.00 N ATOM 138 CA THR A 35 -11.116 0.479 -2.937 1.00 0.00 C ATOM 139 C THR A 35 -11.592 0.976 -1.591 1.00 0.00 C ATOM 140 O THR A 35 -11.308 2.114 -1.188 1.00 0.00 O ATOM 0 H THR A 35 -10.987 -1.531 -3.524 1.00 0.00 H new HETATM 141 N CGU A 36 -12.334 0.148 -0.882 1.00 0.00 N HETATM 142 CA CGU A 36 -12.925 0.542 0.395 1.00 0.00 C HETATM 143 C CGU A 36 -11.876 1.102 1.325 1.00 0.00 C HETATM 144 O CGU A 36 -12.032 2.180 1.913 1.00 0.00 O ATOM 145 N ARG A 37 -10.780 0.381 1.467 1.00 0.00 N ATOM 146 CA ARG A 37 -9.629 0.868 2.226 1.00 0.00 C ATOM 147 C ARG A 37 -8.747 1.723 1.345 1.00 0.00 C ATOM 148 O ARG A 37 -7.935 1.213 0.568 1.00 0.00 O ATOM 0 H ARG A 37 -10.656 -0.549 1.067 1.00 0.00 H new ATOM 149 N THR A 38 -8.852 3.028 1.495 1.00 0.00 N ATOM 150 CA THR A 38 -8.209 4.027 0.639 1.00 0.00 C ATOM 151 C THR A 38 -9.059 5.268 0.501 1.00 0.00 C ATOM 152 O THR A 38 -8.521 6.405 0.585 1.00 0.00 O ATOM 0 H THR A 38 -9.406 3.446 2.242 1.00 0.00 H new ATOM 153 N THR A 39 -10.347 5.172 0.248 1.00 0.00 N ATOM 154 CA THR A 39 -11.251 6.323 0.274 1.00 0.00 C ATOM 155 C THR A 39 -11.723 6.620 1.677 1.00 0.00 C ATOM 156 O THR A 39 -12.027 7.762 2.039 1.00 0.00 O ATOM 0 H THR A 39 -10.808 4.292 0.016 1.00 0.00 H new HETATM 157 N CGU A 40 -11.809 5.582 2.491 1.00 0.00 N HETATM 158 CA CGU A 40 -12.152 5.724 3.907 1.00 0.00 C HETATM 159 C CGU A 40 -10.955 5.988 4.795 1.00 0.00 C HETATM 160 O CGU A 40 -10.911 5.599 5.973 1.00 0.00 O ATOM 161 N PHE A 41 -9.960 6.668 4.263 1.00 0.00 N ATOM 162 CA PHE A 41 -8.799 7.141 5.017 1.00 0.00 C ATOM 163 C PHE A 41 -8.263 8.401 4.362 1.00 0.00 C ATOM 164 O PHE A 41 -7.923 9.404 4.998 1.00 0.00 O ATOM 0 H PHE A 41 -9.928 6.916 3.274 1.00 0.00 H new ATOM 165 N TRP A 42 -8.170 8.347 3.043 1.00 0.00 N ATOM 166 CA TRP A 42 -7.836 9.507 2.225 1.00 0.00 C ATOM 167 C TRP A 42 -8.843 10.618 2.416 1.00 0.00 C ATOM 168 O TRP A 42 -8.585 11.789 2.095 1.00 0.00 O ATOM 0 H TRP A 42 -8.324 7.494 2.505 1.00 0.00 H new ATOM 169 N LYS A 43 -10.014 10.282 2.922 1.00 0.00 N ATOM 170 CA LYS A 43 -11.029 11.277 3.265 1.00 0.00 C ATOM 171 C LYS A 43 -10.489 12.273 4.263 1.00 0.00 C ATOM 172 O LYS A 43 -10.639 13.492 4.120 1.00 0.00 O ATOM 0 H LYS A 43 -10.294 9.319 3.109 1.00 0.00 H new ATOM 173 N GLN A 44 -9.832 11.765 5.290 1.00 0.00 N ATOM 174 CA GLN A 44 -9.248 12.607 6.328 1.00 0.00 C ATOM 175 C GLN A 44 -8.086 13.407 5.786 1.00 0.00 C ATOM 176 O GLN A 44 -7.906 14.592 6.095 1.00 0.00 O ATOM 0 H GLN A 44 -9.687 10.765 5.431 1.00 0.00 H new ATOM 177 N TYR A 45 -7.280 12.772 4.955 1.00 0.00 N ATOM 178 CA TYR A 45 -6.078 13.399 4.414 1.00 0.00 C ATOM 179 C TYR A 45 -6.412 14.644 3.628 1.00 0.00 C ATOM 180 O TYR A 45 -5.625 15.595 3.540 1.00 0.00 O ATOM 0 H TYR A 45 -7.434 11.816 4.636 1.00 0.00 H new ATOM 181 N VAL A 46 -7.584 14.652 3.025 1.00 0.00 N ATOM 182 CA VAL A 46 -8.072 15.807 2.272 1.00 0.00 C ATOM 183 C VAL A 46 -9.113 16.549 3.084 1.00 0.00 C ATOM 184 O VAL A 46 -9.038 16.614 4.321 1.00 0.00 O ATOM 0 H VAL A 46 -8.230 13.863 3.039 1.00 0.00 H new ATOM 185 N ASP A 47 -10.099 17.117 2.419 1.00 0.00 N ATOM 186 CA ASP A 47 -11.111 17.940 3.074 1.00 0.00 C ATOM 187 C ASP A 47 -12.500 17.534 2.642 1.00 0.00 C ATOM 188 O ASP A 47 -13.103 18.111 1.684 1.00 0.00 O ATOM 189 OXT ASP A 47 -13.028 16.581 3.294 1.00 0.00 O ATOM 0 H ASP A 47 -10.226 17.025 1.411 1.00 0.00 H new TER 190 ASP A 47