USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=1 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 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 20 CGU HN2 : A 20 CGU N : A 19 MET 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 21 CGU H : A 21 CGU N : A 20 CGU 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 H : A 40 CGU N : A 39 THR C :(H bumps) USER MOD Single : A 1 TYR N :NH3+ 169:sc= -0.0318 (180deg=-0.204) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 19.021 -13.075 1.326 1.00 0.00 N ATOM 2 CA TYR A 1 17.732 -12.623 0.808 1.00 0.00 C ATOM 3 C TYR A 1 17.905 -11.580 -0.270 1.00 0.00 C ATOM 4 O TYR A 1 17.019 -10.749 -0.518 1.00 0.00 O ATOM 0 H1 TYR A 1 18.870 -13.645 2.183 1.00 0.00 H new ATOM 0 H2 TYR A 1 19.501 -13.652 0.606 1.00 0.00 H new ATOM 0 H3 TYR A 1 19.610 -12.250 1.558 1.00 0.00 H new ATOM 5 N ASN A 2 19.039 -11.612 -0.944 1.00 0.00 N ATOM 6 CA ASN A 2 19.381 -10.578 -1.921 1.00 0.00 C ATOM 7 C ASN A 2 19.372 -9.209 -1.271 1.00 0.00 C ATOM 8 O ASN A 2 19.088 -9.063 -0.076 1.00 0.00 O ATOM 0 H ASN A 2 19.744 -12.341 -0.838 1.00 0.00 H new ATOM 9 N SER A 3 19.707 -8.190 -2.036 1.00 0.00 N ATOM 10 CA SER A 3 19.849 -6.802 -1.597 1.00 0.00 C ATOM 11 C SER A 3 19.286 -6.533 -0.222 1.00 0.00 C ATOM 12 O SER A 3 20.022 -6.395 0.766 1.00 0.00 O ATOM 0 H SER A 3 19.899 -8.305 -3.031 1.00 0.00 H new ATOM 13 N GLY A 4 17.971 -6.459 -0.129 1.00 0.00 N ATOM 14 CA GLY A 4 17.297 -6.328 1.158 1.00 0.00 C ATOM 15 C GLY A 4 16.167 -5.330 1.156 1.00 0.00 C ATOM 16 O GLY A 4 16.312 -4.178 1.597 1.00 0.00 O ATOM 0 H GLY A 4 17.342 -6.487 -0.932 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.908 -7.302 1.454 1.00 0.00 H new ATOM 0 HA3 GLY A 4 18.028 -6.034 1.912 1.00 0.00 H new ATOM 17 N LYS A 5 15.018 -5.739 0.647 1.00 0.00 N ATOM 18 CA LYS A 5 13.806 -4.924 0.736 1.00 0.00 C ATOM 19 C LYS A 5 12.875 -5.397 1.836 1.00 0.00 C ATOM 20 O LYS A 5 11.678 -5.088 1.874 1.00 0.00 O ATOM 0 H LYS A 5 14.893 -6.630 0.166 1.00 0.00 H new ATOM 21 N LEU A 6 13.419 -6.166 2.759 1.00 0.00 N ATOM 22 CA LEU A 6 12.710 -6.644 3.937 1.00 0.00 C ATOM 23 C LEU A 6 12.186 -5.527 4.801 1.00 0.00 C ATOM 24 O LEU A 6 12.902 -4.829 5.526 1.00 0.00 O ATOM 0 H LEU A 6 14.387 -6.484 2.713 1.00 0.00 H new HETATM 25 N CGU A 7 10.878 -5.328 4.724 1.00 0.00 N HETATM 26 CA CGU A 7 10.115 -4.558 5.696 1.00 0.00 C HETATM 27 C CGU A 7 10.589 -4.937 7.080 1.00 0.00 C HETATM 28 O CGU A 7 11.350 -5.916 7.312 1.00 0.00 O HETATM 0 HN2 CGU A 7 10.700 -5.210 3.727 1.00 0.00 H new HETATM 29 N CGU A 8 10.137 -4.216 8.084 1.00 0.00 N HETATM 30 CA CGU A 8 10.295 -4.616 9.482 1.00 0.00 C HETATM 31 C CGU A 8 9.147 -5.544 9.814 1.00 0.00 C HETATM 32 O CGU A 8 8.651 -5.567 10.947 1.00 0.00 O ATOM 33 N PHE A 9 8.684 -6.289 8.832 1.00 0.00 N ATOM 34 CA PHE A 9 7.369 -6.944 8.914 1.00 0.00 C ATOM 35 C PHE A 9 6.321 -5.842 8.969 1.00 0.00 C ATOM 36 O PHE A 9 5.223 -5.945 9.521 1.00 0.00 O ATOM 0 H PHE A 9 9.189 -6.464 7.963 1.00 0.00 H new ATOM 37 N VAL A 10 6.682 -4.705 8.368 1.00 0.00 N ATOM 38 CA VAL A 10 5.784 -3.568 8.175 1.00 0.00 C ATOM 39 C VAL A 10 4.640 -3.986 7.264 1.00 0.00 C ATOM 40 O VAL A 10 3.706 -4.650 7.726 1.00 0.00 O ATOM 0 H VAL A 10 7.619 -4.548 7.998 1.00 0.00 H new ATOM 41 N GLN A 11 4.717 -3.674 5.987 1.00 0.00 N ATOM 42 CA GLN A 11 3.730 -3.929 4.942 1.00 0.00 C ATOM 43 C GLN A 11 3.444 -2.721 4.049 1.00 0.00 C ATOM 44 O GLN A 11 2.441 -2.749 3.308 1.00 0.00 O ATOM 0 H GLN A 11 5.538 -3.195 5.616 1.00 0.00 H new ATOM 45 N GLY A 12 4.263 -1.689 4.106 1.00 0.00 N ATOM 46 CA GLY A 12 3.950 -0.462 3.371 1.00 0.00 C ATOM 47 C GLY A 12 4.795 0.721 3.765 1.00 0.00 C ATOM 48 O GLY A 12 5.203 0.886 4.921 1.00 0.00 O ATOM 0 H GLY A 12 5.133 -1.666 4.638 1.00 0.00 H new ATOM 0 HA2 GLY A 12 4.077 -0.647 2.304 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.900 -0.214 3.528 1.00 0.00 H new ATOM 49 N ASN A 13 5.065 1.585 2.804 1.00 0.00 N ATOM 50 CA ASN A 13 5.749 2.852 3.050 1.00 0.00 C ATOM 51 C ASN A 13 4.958 3.993 2.450 1.00 0.00 C ATOM 52 O ASN A 13 4.858 4.141 1.226 1.00 0.00 O ATOM 0 H ASN A 13 4.818 1.432 1.826 1.00 0.00 H new ATOM 53 N LEU A 14 4.366 4.802 3.305 1.00 0.00 N ATOM 54 CA LEU A 14 3.442 5.849 2.870 1.00 0.00 C ATOM 55 C LEU A 14 3.750 7.183 3.509 1.00 0.00 C ATOM 56 O LEU A 14 3.888 8.213 2.830 1.00 0.00 O ATOM 0 H LEU A 14 4.505 4.760 4.315 1.00 0.00 H new HETATM 57 N CGU A 15 3.846 7.200 4.826 1.00 0.00 N HETATM 58 CA CGU A 15 4.242 8.404 5.552 1.00 0.00 C HETATM 59 C CGU A 15 5.498 8.998 4.956 1.00 0.00 C HETATM 60 O CGU A 15 5.673 10.218 4.863 1.00 0.00 O HETATM 0 HN2 CGU A 15 3.014 6.683 5.110 1.00 0.00 H new ATOM 61 N ARG A 16 6.395 8.129 4.528 1.00 0.00 N ATOM 62 CA ARG A 16 7.622 8.540 3.852 1.00 0.00 C ATOM 63 C ARG A 16 7.358 9.463 2.686 1.00 0.00 C ATOM 64 O ARG A 16 7.867 10.596 2.627 1.00 0.00 O ATOM 0 H ARG A 16 6.298 7.119 4.637 1.00 0.00 H new HETATM 65 N CGU A 17 6.548 9.019 1.741 1.00 0.00 N HETATM 66 CA CGU A 17 6.352 9.755 0.491 1.00 0.00 C HETATM 67 C CGU A 17 4.898 9.949 0.124 1.00 0.00 C HETATM 68 O CGU A 17 4.446 9.567 -0.966 1.00 0.00 O HETATM 0 H CGU A 17 5.741 8.692 2.272 1.00 0.00 H new ATOM 69 N CYS A 18 4.136 10.560 1.013 1.00 0.00 N ATOM 70 CA CYS A 18 2.763 10.960 0.710 1.00 0.00 C ATOM 71 C CYS A 18 2.191 11.812 1.819 1.00 0.00 C ATOM 72 O CYS A 18 0.975 11.828 2.065 1.00 0.00 O ATOM 0 H CYS A 18 4.442 10.794 1.958 1.00 0.00 H new ATOM 73 N MET A 19 3.050 12.525 2.521 1.00 0.00 N ATOM 74 CA MET A 19 2.636 13.329 3.669 1.00 0.00 C ATOM 75 C MET A 19 3.372 14.648 3.690 1.00 0.00 C ATOM 76 O MET A 19 2.780 15.731 3.630 1.00 0.00 O ATOM 0 H MET A 19 4.049 12.568 2.319 1.00 0.00 H new HETATM 77 N CGU A 20 4.689 14.570 3.769 1.00 0.00 N HETATM 78 CA CGU A 20 5.535 15.757 3.668 1.00 0.00 C HETATM 79 C CGU A 20 5.238 16.520 2.398 1.00 0.00 C HETATM 80 O CGU A 20 5.371 17.749 2.332 1.00 0.00 O HETATM 81 N CGU A 21 4.811 15.811 1.369 1.00 0.00 N HETATM 82 CA CGU A 21 4.368 16.432 0.121 1.00 0.00 C HETATM 83 C CGU A 21 2.918 16.096 -0.145 1.00 0.00 C HETATM 84 O CGU A 21 2.156 15.733 0.761 1.00 0.00 O ATOM 85 N LYS A 22 2.511 16.199 -1.397 1.00 0.00 N ATOM 86 CA LYS A 22 1.169 15.796 -1.814 1.00 0.00 C ATOM 87 C LYS A 22 1.231 14.899 -3.027 1.00 0.00 C ATOM 88 O LYS A 22 2.047 15.098 -3.940 1.00 0.00 O ATOM 0 H LYS A 22 3.092 16.561 -2.153 1.00 0.00 H new ATOM 89 N CYS A 23 0.377 13.889 -3.059 1.00 0.00 N ATOM 90 CA CYS A 23 0.411 12.890 -4.125 1.00 0.00 C ATOM 91 C CYS A 23 -0.941 12.770 -4.790 1.00 0.00 C ATOM 92 O CYS A 23 -1.361 13.659 -5.554 1.00 0.00 O ATOM 0 H CYS A 23 -0.350 13.736 -2.360 1.00 0.00 H new ATOM 93 N SER A 24 -1.665 11.701 -4.521 1.00 0.00 N ATOM 94 CA SER A 24 -2.927 11.421 -5.205 1.00 0.00 C ATOM 95 C SER A 24 -3.595 10.194 -4.631 1.00 0.00 C ATOM 96 O SER A 24 -3.004 9.439 -3.844 1.00 0.00 O ATOM 0 H SER A 24 -1.403 11.001 -3.827 1.00 0.00 H new ATOM 97 N PHE A 25 -4.846 9.980 -5.000 1.00 0.00 N ATOM 98 CA PHE A 25 -5.561 8.766 -4.610 1.00 0.00 C ATOM 99 C PHE A 25 -5.297 7.640 -5.580 1.00 0.00 C ATOM 100 O PHE A 25 -5.503 6.456 -5.276 1.00 0.00 O ATOM 0 H PHE A 25 -5.392 10.627 -5.569 1.00 0.00 H new HETATM 101 N CGU A 26 -4.882 7.985 -6.780 1.00 0.00 N HETATM 102 CA CGU A 26 -4.427 7.037 -7.793 1.00 0.00 C HETATM 103 C CGU A 26 -3.725 5.828 -7.223 1.00 0.00 C HETATM 104 O CGU A 26 -4.261 4.710 -7.198 1.00 0.00 O HETATM 0 HN2 CGU A 26 -5.368 8.837 -7.060 1.00 0.00 H new HETATM 105 N CGU A 27 -2.501 6.018 -6.769 1.00 0.00 N HETATM 106 CA CGU A 27 -1.658 4.923 -6.297 1.00 0.00 C HETATM 107 C CGU A 27 -2.074 4.388 -4.944 1.00 0.00 C HETATM 108 O CGU A 27 -1.489 3.399 -4.457 1.00 0.00 O ATOM 109 N ALA A 28 -3.043 5.008 -4.298 1.00 0.00 N ATOM 110 CA ALA A 28 -3.592 4.470 -3.049 1.00 0.00 C ATOM 111 C ALA A 28 -4.423 3.241 -3.326 1.00 0.00 C ATOM 112 O ALA A 28 -4.660 2.400 -2.451 1.00 0.00 O ATOM 0 H ALA A 28 -3.470 5.881 -4.608 1.00 0.00 H new ATOM 113 N ARG A 29 -4.921 3.128 -4.543 1.00 0.00 N ATOM 114 CA ARG A 29 -5.583 1.909 -4.997 1.00 0.00 C ATOM 115 C ARG A 29 -4.635 0.773 -5.312 1.00 0.00 C ATOM 116 O ARG A 29 -5.031 -0.210 -5.974 1.00 0.00 O ATOM 0 H ARG A 29 -4.881 3.869 -5.243 1.00 0.00 H new HETATM 117 N CGU A 30 -3.389 0.844 -4.891 1.00 0.00 N HETATM 118 CA CGU A 30 -2.441 -0.262 -5.025 1.00 0.00 C HETATM 119 C CGU A 30 -1.996 -0.739 -3.661 1.00 0.00 C HETATM 120 O CGU A 30 -1.927 -1.942 -3.383 1.00 0.00 O ATOM 121 N VAL A 31 -1.672 0.204 -2.790 1.00 0.00 N ATOM 122 CA VAL A 31 -1.364 -0.123 -1.396 1.00 0.00 C ATOM 123 C VAL A 31 -2.529 -0.866 -0.780 1.00 0.00 C ATOM 124 O VAL A 31 -2.376 -1.868 -0.073 1.00 0.00 O ATOM 0 H VAL A 31 -1.614 1.197 -3.016 1.00 0.00 H new ATOM 125 N PHE A 32 -3.728 -0.383 -1.060 1.00 0.00 N ATOM 126 CA PHE A 32 -4.952 -1.089 -0.684 1.00 0.00 C ATOM 127 C PHE A 32 -5.803 -1.333 -1.917 1.00 0.00 C ATOM 128 O PHE A 32 -6.506 -0.436 -2.398 1.00 0.00 O ATOM 0 H PHE A 32 -3.885 0.499 -1.548 1.00 0.00 H new HETATM 129 N CGU A 33 -5.724 -2.542 -2.444 1.00 0.00 N HETATM 130 CA CGU A 33 -6.588 -2.942 -3.554 1.00 0.00 C HETATM 131 C CGU A 33 -8.023 -2.563 -3.263 1.00 0.00 C HETATM 132 O CGU A 33 -8.706 -1.901 -4.052 1.00 0.00 O HETATM 0 HN2 CGU A 33 -4.722 -2.728 -2.485 1.00 0.00 H new ATOM 133 N ASN A 34 -8.498 -2.973 -2.101 1.00 0.00 N ATOM 134 CA ASN A 34 -9.809 -2.563 -1.607 1.00 0.00 C ATOM 135 C ASN A 34 -9.958 -1.061 -1.672 1.00 0.00 C ATOM 136 O ASN A 34 -9.158 -0.309 -1.094 1.00 0.00 O ATOM 0 H ASN A 34 -7.992 -3.597 -1.472 1.00 0.00 H new ATOM 137 N THR A 35 -10.971 -0.598 -2.386 1.00 0.00 N ATOM 138 CA THR A 35 -11.251 0.836 -2.460 1.00 0.00 C ATOM 139 C THR A 35 -12.112 1.273 -1.301 1.00 0.00 C ATOM 140 O THR A 35 -12.111 2.444 -0.898 1.00 0.00 O ATOM 0 H THR A 35 -11.612 -1.185 -2.921 1.00 0.00 H new HETATM 141 N CGU A 36 -12.899 0.356 -0.773 1.00 0.00 N HETATM 142 CA CGU A 36 -13.620 0.581 0.480 1.00 0.00 C HETATM 143 C CGU A 36 -12.697 0.272 1.645 1.00 0.00 C HETATM 144 O CGU A 36 -12.856 -0.696 2.395 1.00 0.00 O ATOM 145 N ARG A 37 -11.713 1.131 1.822 1.00 0.00 N ATOM 146 CA ARG A 37 -10.593 0.929 2.737 1.00 0.00 C ATOM 147 C ARG A 37 -9.528 1.982 2.480 1.00 0.00 C ATOM 148 O ARG A 37 -9.295 2.869 3.308 1.00 0.00 O ATOM 0 H ARG A 37 -11.664 2.018 1.321 1.00 0.00 H new ATOM 149 N THR A 38 -8.861 1.865 1.323 1.00 0.00 N ATOM 150 CA THR A 38 -7.980 2.955 0.898 1.00 0.00 C ATOM 151 C THR A 38 -8.716 4.286 0.979 1.00 0.00 C ATOM 152 O THR A 38 -8.139 5.289 1.419 1.00 0.00 O ATOM 0 H THR A 38 -8.910 1.065 0.692 1.00 0.00 H new ATOM 153 N THR A 39 -9.956 4.339 0.533 1.00 0.00 N ATOM 154 CA THR A 39 -10.723 5.578 0.445 1.00 0.00 C ATOM 155 C THR A 39 -11.054 6.147 1.807 1.00 0.00 C ATOM 156 O THR A 39 -10.740 7.297 2.131 1.00 0.00 O ATOM 0 H THR A 39 -10.470 3.517 0.217 1.00 0.00 H new HETATM 157 N CGU A 40 -11.746 5.360 2.608 1.00 0.00 N HETATM 158 CA CGU A 40 -12.137 5.760 3.958 1.00 0.00 C HETATM 159 C CGU A 40 -11.014 6.395 4.749 1.00 0.00 C HETATM 160 O CGU A 40 -11.260 7.175 5.691 1.00 0.00 O HETATM 0 HN2 CGU A 40 -12.427 4.921 1.989 1.00 0.00 H new ATOM 161 N PHE A 41 -9.775 6.089 4.423 1.00 0.00 N ATOM 162 CA PHE A 41 -8.620 6.695 5.084 1.00 0.00 C ATOM 163 C PHE A 41 -8.220 7.982 4.402 1.00 0.00 C ATOM 164 O PHE A 41 -7.823 8.969 5.030 1.00 0.00 O ATOM 0 H PHE A 41 -9.533 5.416 3.696 1.00 0.00 H new ATOM 165 N TRP A 42 -8.327 7.990 3.084 1.00 0.00 N ATOM 166 CA TRP A 42 -8.084 9.187 2.285 1.00 0.00 C ATOM 167 C TRP A 42 -9.164 10.233 2.438 1.00 0.00 C ATOM 168 O TRP A 42 -9.082 11.320 1.837 1.00 0.00 O ATOM 0 H TRP A 42 -8.584 7.170 2.535 1.00 0.00 H new ATOM 169 N LYS A 43 -10.196 9.955 3.209 1.00 0.00 N ATOM 170 CA LYS A 43 -11.271 10.916 3.451 1.00 0.00 C ATOM 171 C LYS A 43 -10.868 11.964 4.462 1.00 0.00 C ATOM 172 O LYS A 43 -11.393 13.088 4.480 1.00 0.00 O ATOM 0 H LYS A 43 -10.320 9.062 3.687 1.00 0.00 H new ATOM 173 N GLN A 44 -9.947 11.615 5.339 1.00 0.00 N ATOM 174 CA GLN A 44 -9.421 12.550 6.332 1.00 0.00 C ATOM 175 C GLN A 44 -8.231 13.321 5.811 1.00 0.00 C ATOM 176 O GLN A 44 -7.994 14.480 6.181 1.00 0.00 O ATOM 0 H GLN A 44 -9.540 10.681 5.389 1.00 0.00 H new ATOM 177 N TYR A 45 -7.450 12.692 4.954 1.00 0.00 N ATOM 178 CA TYR A 45 -6.197 13.270 4.470 1.00 0.00 C ATOM 179 C TYR A 45 -6.425 14.279 3.367 1.00 0.00 C ATOM 180 O TYR A 45 -5.698 15.268 3.222 1.00 0.00 O ATOM 0 H TYR A 45 -7.659 11.770 4.571 1.00 0.00 H new ATOM 181 N VAL A 46 -7.416 14.020 2.542 1.00 0.00 N ATOM 182 CA VAL A 46 -7.828 14.858 1.429 1.00 0.00 C ATOM 183 C VAL A 46 -7.685 16.353 1.663 1.00 0.00 C ATOM 184 O VAL A 46 -7.700 16.916 2.760 1.00 0.00 O ATOM 0 H VAL A 46 -7.986 13.179 2.631 1.00 0.00 H new ATOM 185 N ASP A 47 -7.578 17.039 0.522 1.00 0.00 N ATOM 186 CA ASP A 47 -7.329 18.475 0.497 1.00 0.00 C ATOM 187 C ASP A 47 -8.518 19.241 1.027 1.00 0.00 C ATOM 188 O ASP A 47 -8.606 20.503 0.929 1.00 0.00 O ATOM 189 OXT ASP A 47 -9.427 18.544 1.575 1.00 0.00 O ATOM 0 H ASP A 47 -7.661 16.615 -0.402 1.00 0.00 H new TER 190 ASP A 47