USER MOD reduce.3.24.130724 H: found=0, std=0, add=45, 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 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 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 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 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+ -106:sc= 0.0924 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 8.886 -15.591 -6.936 1.00 0.00 N ATOM 2 CA TYR A 1 9.421 -14.653 -7.918 1.00 0.00 C ATOM 3 C TYR A 1 8.316 -14.043 -8.746 1.00 0.00 C ATOM 4 O TYR A 1 7.148 -14.449 -8.680 1.00 0.00 O ATOM 0 H1 TYR A 1 8.928 -15.163 -5.989 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.898 -15.815 -7.172 1.00 0.00 H new ATOM 0 H3 TYR A 1 9.451 -16.464 -6.947 1.00 0.00 H new ATOM 5 N ASN A 2 8.661 -13.035 -9.527 1.00 0.00 N ATOM 6 CA ASN A 2 7.736 -12.434 -10.483 1.00 0.00 C ATOM 7 C ASN A 2 7.091 -13.493 -11.346 1.00 0.00 C ATOM 8 O ASN A 2 7.463 -14.674 -11.329 1.00 0.00 O ATOM 0 H ASN A 2 9.587 -12.608 -9.520 1.00 0.00 H new ATOM 9 N SER A 3 6.112 -13.086 -12.135 1.00 0.00 N ATOM 10 CA SER A 3 5.468 -13.965 -13.106 1.00 0.00 C ATOM 11 C SER A 3 4.505 -14.932 -12.462 1.00 0.00 C ATOM 12 O SER A 3 4.264 -16.039 -12.981 1.00 0.00 O ATOM 0 H SER A 3 5.738 -12.137 -12.124 1.00 0.00 H new ATOM 13 N GLY A 4 3.944 -14.567 -11.326 1.00 0.00 N ATOM 14 CA GLY A 4 2.907 -15.371 -10.682 1.00 0.00 C ATOM 15 C GLY A 4 2.509 -14.797 -9.344 1.00 0.00 C ATOM 16 O GLY A 4 2.907 -15.289 -8.280 1.00 0.00 O ATOM 0 H GLY A 4 4.187 -13.714 -10.822 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.032 -15.424 -11.330 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.267 -16.391 -10.548 1.00 0.00 H new ATOM 17 N LYS A 5 1.700 -13.755 -9.371 1.00 0.00 N ATOM 18 CA LYS A 5 1.186 -13.133 -8.152 1.00 0.00 C ATOM 19 C LYS A 5 2.316 -12.806 -7.201 1.00 0.00 C ATOM 20 O LYS A 5 2.412 -13.318 -6.079 1.00 0.00 O ATOM 0 H LYS A 5 1.378 -13.313 -10.232 1.00 0.00 H new ATOM 21 N LEU A 6 3.206 -11.940 -7.646 1.00 0.00 N ATOM 22 CA LEU A 6 4.423 -11.598 -6.914 1.00 0.00 C ATOM 23 C LEU A 6 4.235 -10.374 -6.050 1.00 0.00 C ATOM 24 O LEU A 6 5.088 -9.478 -5.998 1.00 0.00 O ATOM 0 H LEU A 6 3.109 -11.446 -8.533 1.00 0.00 H new HETATM 25 N CGU A 7 3.109 -10.305 -5.365 1.00 0.00 N HETATM 26 CA CGU A 7 2.832 -9.228 -4.418 1.00 0.00 C HETATM 27 C CGU A 7 3.471 -9.488 -3.073 1.00 0.00 C HETATM 28 O CGU A 7 2.869 -10.040 -2.143 1.00 0.00 O HETATM 29 N CGU A 8 4.726 -9.101 -2.952 1.00 0.00 N HETATM 30 CA CGU A 8 5.463 -9.157 -1.688 1.00 0.00 C HETATM 31 C CGU A 8 6.639 -8.204 -1.738 1.00 0.00 C HETATM 32 O CGU A 8 6.950 -7.468 -0.795 1.00 0.00 O HETATM 0 H CGU A 8 5.038 -8.479 -3.697 1.00 0.00 H new ATOM 33 N PHE A 9 7.314 -8.198 -2.876 1.00 0.00 N ATOM 34 CA PHE A 9 8.375 -7.238 -3.161 1.00 0.00 C ATOM 35 C PHE A 9 7.842 -5.904 -3.634 1.00 0.00 C ATOM 36 O PHE A 9 8.620 -4.982 -3.941 1.00 0.00 O ATOM 0 H PHE A 9 7.143 -8.860 -3.633 1.00 0.00 H new ATOM 37 N VAL A 10 6.534 -5.759 -3.724 1.00 0.00 N ATOM 38 CA VAL A 10 5.923 -4.565 -4.303 1.00 0.00 C ATOM 39 C VAL A 10 4.946 -3.897 -3.367 1.00 0.00 C ATOM 40 O VAL A 10 4.017 -3.191 -3.801 1.00 0.00 O ATOM 0 H VAL A 10 5.864 -6.457 -3.402 1.00 0.00 H new ATOM 41 N GLN A 11 5.122 -4.084 -2.073 1.00 0.00 N ATOM 42 CA GLN A 11 4.321 -3.381 -1.072 1.00 0.00 C ATOM 43 C GLN A 11 4.701 -1.917 -1.027 1.00 0.00 C ATOM 44 O GLN A 11 5.352 -1.396 -1.950 1.00 0.00 O ATOM 0 H GLN A 11 5.816 -4.720 -1.682 1.00 0.00 H new ATOM 45 N GLY A 12 4.296 -1.221 0.024 1.00 0.00 N ATOM 46 CA GLY A 12 4.546 0.212 0.127 1.00 0.00 C ATOM 47 C GLY A 12 4.074 0.786 1.439 1.00 0.00 C ATOM 48 O GLY A 12 2.996 0.462 1.954 1.00 0.00 O ATOM 0 H GLY A 12 3.794 -1.622 0.816 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.614 0.401 0.014 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.043 0.725 -0.693 1.00 0.00 H new ATOM 49 N ASN A 13 4.881 1.663 2.010 1.00 0.00 N ATOM 50 CA ASN A 13 4.518 2.390 3.223 1.00 0.00 C ATOM 51 C ASN A 13 3.481 3.449 2.930 1.00 0.00 C ATOM 52 O ASN A 13 2.407 3.491 3.541 1.00 0.00 O ATOM 0 H ASN A 13 5.807 1.894 1.649 1.00 0.00 H new ATOM 53 N LEU A 14 3.783 4.314 1.984 1.00 0.00 N ATOM 54 CA LEU A 14 2.951 5.455 1.599 1.00 0.00 C ATOM 55 C LEU A 14 3.297 6.678 2.418 1.00 0.00 C ATOM 56 O LEU A 14 3.562 7.763 1.875 1.00 0.00 O ATOM 0 H LEU A 14 4.642 4.247 1.438 1.00 0.00 H new HETATM 57 N CGU A 15 3.319 6.537 3.730 1.00 0.00 N HETATM 58 CA CGU A 15 3.691 7.633 4.624 1.00 0.00 C HETATM 59 C CGU A 15 4.965 8.299 4.154 1.00 0.00 C HETATM 60 O CGU A 15 5.218 9.485 4.392 1.00 0.00 O HETATM 0 HN2 CGU A 15 2.479 5.990 3.916 1.00 0.00 H new ATOM 61 N ARG A 16 5.801 7.527 3.483 1.00 0.00 N ATOM 62 CA ARG A 16 7.024 8.046 2.876 1.00 0.00 C ATOM 63 C ARG A 16 6.738 9.114 1.848 1.00 0.00 C ATOM 64 O ARG A 16 7.037 10.302 2.045 1.00 0.00 O ATOM 0 H ARG A 16 5.657 6.527 3.341 1.00 0.00 H new HETATM 65 N CGU A 17 6.142 8.725 0.737 1.00 0.00 N HETATM 66 CA CGU A 17 5.940 9.635 -0.391 1.00 0.00 C HETATM 67 C CGU A 17 4.498 10.064 -0.538 1.00 0.00 C HETATM 68 O CGU A 17 3.917 10.020 -1.633 1.00 0.00 O ATOM 69 N CYS A 18 3.895 10.511 0.556 1.00 0.00 N ATOM 70 CA CYS A 18 2.542 11.074 0.502 1.00 0.00 C ATOM 71 C CYS A 18 2.274 12.040 1.639 1.00 0.00 C ATOM 72 O CYS A 18 1.656 13.099 1.451 1.00 0.00 O ATOM 0 H CYS A 18 4.313 10.497 1.486 1.00 0.00 H new ATOM 73 N MET A 19 2.701 11.687 2.836 1.00 0.00 N ATOM 74 CA MET A 19 2.441 12.502 4.020 1.00 0.00 C ATOM 75 C MET A 19 3.204 13.806 3.998 1.00 0.00 C ATOM 76 O MET A 19 2.849 14.768 4.706 1.00 0.00 O ATOM 0 H MET A 19 3.233 10.837 3.021 1.00 0.00 H new HETATM 77 N CGU A 20 4.254 13.884 3.205 1.00 0.00 N HETATM 78 CA CGU A 20 5.028 15.116 3.063 1.00 0.00 C HETATM 79 C CGU A 20 5.108 15.579 1.626 1.00 0.00 C HETATM 80 O CGU A 20 6.061 16.266 1.223 1.00 0.00 O HETATM 81 N CGU A 21 4.122 15.228 0.822 1.00 0.00 N HETATM 82 CA CGU A 21 4.034 15.709 -0.555 1.00 0.00 C HETATM 83 C CGU A 21 2.712 15.327 -1.176 1.00 0.00 C HETATM 84 O CGU A 21 2.146 14.260 -0.907 1.00 0.00 O HETATM 0 H CGU A 21 3.345 14.710 1.232 1.00 0.00 H new ATOM 85 N LYS A 22 2.204 16.189 -2.038 1.00 0.00 N ATOM 86 CA LYS A 22 0.973 15.912 -2.773 1.00 0.00 C ATOM 87 C LYS A 22 1.153 14.740 -3.709 1.00 0.00 C ATOM 88 O LYS A 22 2.111 14.670 -4.490 1.00 0.00 O ATOM 0 H LYS A 22 2.625 17.094 -2.250 1.00 0.00 H new ATOM 89 N CYS A 23 0.226 13.803 -3.656 1.00 0.00 N ATOM 90 CA CYS A 23 0.335 12.566 -4.427 1.00 0.00 C ATOM 91 C CYS A 23 -1.003 12.054 -4.904 1.00 0.00 C ATOM 92 O CYS A 23 -1.126 10.898 -5.348 1.00 0.00 O ATOM 0 H CYS A 23 -0.617 13.870 -3.086 1.00 0.00 H new ATOM 93 N SER A 24 -2.025 12.886 -4.849 1.00 0.00 N ATOM 94 CA SER A 24 -3.384 12.461 -5.174 1.00 0.00 C ATOM 95 C SER A 24 -3.750 11.196 -4.434 1.00 0.00 C ATOM 96 O SER A 24 -3.080 10.768 -3.486 1.00 0.00 O ATOM 0 H SER A 24 -1.945 13.867 -4.581 1.00 0.00 H new ATOM 97 N PHE A 25 -4.824 10.563 -4.868 1.00 0.00 N ATOM 98 CA PHE A 25 -5.306 9.322 -4.265 1.00 0.00 C ATOM 99 C PHE A 25 -4.549 8.122 -4.783 1.00 0.00 C ATOM 100 O PHE A 25 -4.480 7.075 -4.115 1.00 0.00 O ATOM 0 H PHE A 25 -5.392 10.891 -5.650 1.00 0.00 H new HETATM 101 N CGU A 26 -3.988 8.241 -5.972 1.00 0.00 N HETATM 102 CA CGU A 26 -3.103 7.194 -6.488 1.00 0.00 C HETATM 103 C CGU A 26 -2.007 6.920 -5.479 1.00 0.00 C HETATM 104 O CGU A 26 -1.639 7.788 -4.679 1.00 0.00 O HETATM 105 N CGU A 27 -1.491 5.707 -5.492 1.00 0.00 N HETATM 106 CA CGU A 27 -0.523 5.217 -4.516 1.00 0.00 C HETATM 107 C CGU A 27 -1.161 4.724 -3.239 1.00 0.00 C HETATM 108 O CGU A 27 -0.627 3.768 -2.617 1.00 0.00 O ATOM 109 N ALA A 28 -2.244 5.329 -2.785 1.00 0.00 N ATOM 110 CA ALA A 28 -2.980 4.764 -1.641 1.00 0.00 C ATOM 111 C ALA A 28 -3.577 3.437 -2.043 1.00 0.00 C ATOM 112 O ALA A 28 -3.540 2.459 -1.290 1.00 0.00 O ATOM 0 H ALA A 28 -2.635 6.189 -3.170 1.00 0.00 H new ATOM 113 N ARG A 29 -4.183 3.399 -3.214 1.00 0.00 N ATOM 114 CA ARG A 29 -4.635 2.136 -3.792 1.00 0.00 C ATOM 115 C ARG A 29 -3.565 1.072 -3.750 1.00 0.00 C ATOM 116 O ARG A 29 -3.881 -0.137 -3.669 1.00 0.00 O ATOM 0 H ARG A 29 -4.376 4.221 -3.786 1.00 0.00 H new HETATM 117 N CGU A 30 -2.299 1.437 -3.782 1.00 0.00 N HETATM 118 CA CGU A 30 -1.208 0.466 -3.881 1.00 0.00 C HETATM 119 C CGU A 30 -0.921 -0.214 -2.561 1.00 0.00 C HETATM 120 O CGU A 30 -0.435 -1.363 -2.533 1.00 0.00 O ATOM 121 N VAL A 31 -1.189 0.456 -1.455 1.00 0.00 N ATOM 122 CA VAL A 31 -1.069 -0.176 -0.137 1.00 0.00 C ATOM 123 C VAL A 31 -2.289 -1.027 0.134 1.00 0.00 C ATOM 124 O VAL A 31 -2.191 -2.189 0.556 1.00 0.00 O ATOM 0 H VAL A 31 -1.490 1.430 -1.434 1.00 0.00 H new ATOM 125 N PHE A 32 -3.462 -0.464 -0.085 1.00 0.00 N ATOM 126 CA PHE A 32 -4.705 -1.233 -0.040 1.00 0.00 C ATOM 127 C PHE A 32 -5.367 -1.235 -1.400 1.00 0.00 C ATOM 128 O PHE A 32 -6.048 -0.280 -1.791 1.00 0.00 O ATOM 0 H PHE A 32 -3.587 0.526 -0.297 1.00 0.00 H new HETATM 129 N CGU A 33 -5.149 -2.298 -2.157 1.00 0.00 N HETATM 130 CA CGU A 33 -5.836 -2.475 -3.437 1.00 0.00 C HETATM 131 C CGU A 33 -7.326 -2.292 -3.259 1.00 0.00 C HETATM 132 O CGU A 33 -7.953 -1.421 -3.871 1.00 0.00 O HETATM 0 HN2 CGU A 33 -4.134 -2.390 -2.106 1.00 0.00 H new ATOM 133 N ASN A 34 -7.918 -3.139 -2.439 1.00 0.00 N ATOM 134 CA ASN A 34 -9.307 -3.032 -2.009 1.00 0.00 C ATOM 135 C ASN A 34 -9.788 -1.599 -1.916 1.00 0.00 C ATOM 136 O ASN A 34 -9.598 -0.929 -0.894 1.00 0.00 O ATOM 0 H ASN A 34 -7.436 -3.945 -2.040 1.00 0.00 H new ATOM 137 N THR A 35 -10.434 -1.124 -2.963 1.00 0.00 N ATOM 138 CA THR A 35 -10.918 0.252 -3.020 1.00 0.00 C ATOM 139 C THR A 35 -11.689 0.608 -1.772 1.00 0.00 C ATOM 140 O THR A 35 -11.504 1.690 -1.196 1.00 0.00 O ATOM 0 H THR A 35 -10.640 -1.674 -3.797 1.00 0.00 H new HETATM 141 N CGU A 36 -12.586 -0.258 -1.341 1.00 0.00 N HETATM 142 CA CGU A 36 -13.249 -0.083 -0.050 1.00 0.00 C HETATM 143 C CGU A 36 -12.242 -0.190 1.074 1.00 0.00 C HETATM 144 O CGU A 36 -11.372 -1.065 1.098 1.00 0.00 O ATOM 145 N ARG A 37 -12.367 0.702 2.035 1.00 0.00 N ATOM 146 CA ARG A 37 -11.375 0.956 3.085 1.00 0.00 C ATOM 147 C ARG A 37 -10.380 1.970 2.543 1.00 0.00 C ATOM 148 O ARG A 37 -10.005 2.927 3.233 1.00 0.00 O ATOM 0 H ARG A 37 -13.190 1.298 2.118 1.00 0.00 H new ATOM 149 N THR A 38 -9.969 1.779 1.305 1.00 0.00 N ATOM 150 CA THR A 38 -9.296 2.860 0.576 1.00 0.00 C ATOM 151 C THR A 38 -10.337 3.939 0.312 1.00 0.00 C ATOM 152 O THR A 38 -11.548 3.682 0.253 1.00 0.00 O ATOM 0 H THR A 38 -10.081 0.910 0.784 1.00 0.00 H new ATOM 153 N THR A 39 -9.885 5.154 0.091 1.00 0.00 N ATOM 154 CA THR A 39 -10.728 6.344 0.071 1.00 0.00 C ATOM 155 C THR A 39 -11.162 6.755 1.462 1.00 0.00 C ATOM 156 O THR A 39 -10.868 7.889 1.920 1.00 0.00 O ATOM 0 H THR A 39 -8.900 5.354 -0.084 1.00 0.00 H new HETATM 157 N CGU A 40 -11.881 5.919 2.185 1.00 0.00 N HETATM 158 CA CGU A 40 -12.415 6.274 3.505 1.00 0.00 C HETATM 159 C CGU A 40 -11.366 6.796 4.458 1.00 0.00 C HETATM 160 O CGU A 40 -11.682 7.619 5.352 1.00 0.00 O ATOM 161 N PHE A 41 -10.119 6.393 4.335 1.00 0.00 N ATOM 162 CA PHE A 41 -9.021 6.949 5.126 1.00 0.00 C ATOM 163 C PHE A 41 -8.490 8.205 4.472 1.00 0.00 C ATOM 164 O PHE A 41 -8.061 9.167 5.119 1.00 0.00 O ATOM 0 H PHE A 41 -9.828 5.666 3.681 1.00 0.00 H new ATOM 165 N TRP A 42 -8.515 8.212 3.149 1.00 0.00 N ATOM 166 CA TRP A 42 -8.144 9.384 2.360 1.00 0.00 C ATOM 167 C TRP A 42 -9.073 10.558 2.569 1.00 0.00 C ATOM 168 O TRP A 42 -8.767 11.691 2.153 1.00 0.00 O ATOM 0 H TRP A 42 -8.793 7.407 2.588 1.00 0.00 H new ATOM 169 N LYS A 43 -10.217 10.340 3.186 1.00 0.00 N ATOM 170 CA LYS A 43 -11.234 11.378 3.334 1.00 0.00 C ATOM 171 C LYS A 43 -10.793 12.434 4.319 1.00 0.00 C ATOM 172 O LYS A 43 -11.038 13.636 4.145 1.00 0.00 O ATOM 0 H LYS A 43 -10.473 9.444 3.600 1.00 0.00 H new ATOM 173 N GLN A 44 -10.118 12.006 5.369 1.00 0.00 N ATOM 174 CA GLN A 44 -9.547 12.928 6.351 1.00 0.00 C ATOM 175 C GLN A 44 -8.259 13.529 5.836 1.00 0.00 C ATOM 176 O GLN A 44 -7.912 14.679 6.131 1.00 0.00 O ATOM 0 H GLN A 44 -9.947 11.021 5.570 1.00 0.00 H new ATOM 177 N TYR A 45 -7.520 12.751 5.067 1.00 0.00 N ATOM 178 CA TYR A 45 -6.298 13.230 4.428 1.00 0.00 C ATOM 179 C TYR A 45 -6.546 14.512 3.669 1.00 0.00 C ATOM 180 O TYR A 45 -5.679 15.389 3.554 1.00 0.00 O ATOM 0 H TYR A 45 -7.743 11.776 4.866 1.00 0.00 H new ATOM 181 N VAL A 46 -7.748 14.650 3.143 1.00 0.00 N ATOM 182 CA VAL A 46 -8.179 15.876 2.473 1.00 0.00 C ATOM 183 C VAL A 46 -8.956 16.747 3.436 1.00 0.00 C ATOM 184 O VAL A 46 -8.661 16.796 4.641 1.00 0.00 O ATOM 0 H VAL A 46 -8.458 13.918 3.165 1.00 0.00 H new ATOM 185 N ASP A 47 -9.950 17.454 2.937 1.00 0.00 N ATOM 186 CA ASP A 47 -10.708 18.416 3.733 1.00 0.00 C ATOM 187 C ASP A 47 -12.191 18.157 3.623 1.00 0.00 C ATOM 188 O ASP A 47 -12.655 17.014 3.325 1.00 0.00 O ATOM 189 OXT ASP A 47 -12.947 19.153 3.848 1.00 0.00 O ATOM 0 H ASP A 47 -10.260 17.382 1.968 1.00 0.00 H new TER 190 ASP A 47