USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, 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 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 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 4.558 -15.056 13.278 1.00 0.00 N ATOM 2 CA TYR A 1 3.939 -14.283 14.352 1.00 0.00 C ATOM 3 C TYR A 1 4.367 -14.800 15.705 1.00 0.00 C ATOM 4 O TYR A 1 3.894 -15.835 16.189 1.00 0.00 O ATOM 0 H1 TYR A 1 4.249 -14.682 12.358 1.00 0.00 H new ATOM 0 H2 TYR A 1 5.593 -14.984 13.351 1.00 0.00 H new ATOM 0 H3 TYR A 1 4.274 -16.053 13.359 1.00 0.00 H new ATOM 5 N ASN A 2 5.279 -14.084 16.335 1.00 0.00 N ATOM 6 CA ASN A 2 5.780 -14.457 17.655 1.00 0.00 C ATOM 7 C ASN A 2 5.442 -13.400 18.679 1.00 0.00 C ATOM 8 O ASN A 2 6.227 -13.096 19.587 1.00 0.00 O ATOM 0 H ASN A 2 5.694 -13.233 15.955 1.00 0.00 H new ATOM 9 N SER A 3 4.257 -12.828 18.556 1.00 0.00 N ATOM 10 CA SER A 3 3.766 -11.857 19.529 1.00 0.00 C ATOM 11 C SER A 3 4.746 -10.728 19.739 1.00 0.00 C ATOM 12 O SER A 3 4.707 -10.027 20.767 1.00 0.00 O ATOM 0 H SER A 3 3.611 -13.018 17.789 1.00 0.00 H new ATOM 13 N GLY A 4 5.630 -10.503 18.787 1.00 0.00 N ATOM 14 CA GLY A 4 6.701 -9.521 18.941 1.00 0.00 C ATOM 15 C GLY A 4 6.338 -8.172 18.372 1.00 0.00 C ATOM 16 O GLY A 4 7.196 -7.419 17.888 1.00 0.00 O ATOM 0 H GLY A 4 5.632 -10.988 17.890 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.940 -9.412 19.999 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.600 -9.889 18.447 1.00 0.00 H new ATOM 17 N LYS A 5 5.067 -7.829 18.437 1.00 0.00 N ATOM 18 CA LYS A 5 4.593 -6.504 18.035 1.00 0.00 C ATOM 19 C LYS A 5 5.080 -6.164 16.648 1.00 0.00 C ATOM 20 O LYS A 5 5.872 -5.242 16.419 1.00 0.00 O ATOM 0 H LYS A 5 4.330 -8.452 18.767 1.00 0.00 H new ATOM 21 N LEU A 6 4.586 -6.915 15.674 1.00 0.00 N ATOM 22 CA LEU A 6 5.006 -6.774 14.282 1.00 0.00 C ATOM 23 C LEU A 6 4.201 -5.743 13.523 1.00 0.00 C ATOM 24 O LEU A 6 3.995 -5.860 12.303 1.00 0.00 O ATOM 0 H LEU A 6 3.883 -7.639 15.823 1.00 0.00 H new HETATM 25 N CGU A 7 3.726 -4.723 14.208 1.00 0.00 N HETATM 26 CA CGU A 7 3.040 -3.604 13.565 1.00 0.00 C HETATM 27 C CGU A 7 3.990 -2.450 13.342 1.00 0.00 C HETATM 28 O CGU A 7 3.693 -1.286 13.639 1.00 0.00 O HETATM 29 N CGU A 8 5.163 -2.762 12.823 1.00 0.00 N HETATM 30 CA CGU A 8 6.200 -1.763 12.576 1.00 0.00 C HETATM 31 C CGU A 8 6.884 -2.018 11.253 1.00 0.00 C HETATM 32 O CGU A 8 7.107 -1.113 10.441 1.00 0.00 O HETATM 0 H CGU A 8 4.991 -3.499 12.139 1.00 0.00 H new ATOM 33 N PHE A 9 7.224 -3.271 11.013 1.00 0.00 N ATOM 34 CA PHE A 9 7.780 -3.699 9.734 1.00 0.00 C ATOM 35 C PHE A 9 6.845 -4.652 9.028 1.00 0.00 C ATOM 36 O PHE A 9 7.281 -5.550 8.286 1.00 0.00 O ATOM 0 H PHE A 9 7.124 -4.023 11.695 1.00 0.00 H new ATOM 37 N VAL A 10 5.551 -4.505 9.241 1.00 0.00 N ATOM 38 CA VAL A 10 4.550 -5.306 8.538 1.00 0.00 C ATOM 39 C VAL A 10 4.390 -4.920 7.084 1.00 0.00 C ATOM 40 O VAL A 10 3.524 -5.466 6.377 1.00 0.00 O ATOM 0 H VAL A 10 5.159 -3.833 9.901 1.00 0.00 H new ATOM 41 N GLN A 11 5.173 -3.976 6.602 1.00 0.00 N ATOM 42 CA GLN A 11 5.218 -3.619 5.185 1.00 0.00 C ATOM 43 C GLN A 11 4.026 -2.779 4.780 1.00 0.00 C ATOM 44 O GLN A 11 2.920 -3.276 4.543 1.00 0.00 O ATOM 0 H GLN A 11 5.805 -3.425 7.183 1.00 0.00 H new ATOM 45 N GLY A 12 4.240 -1.477 4.713 1.00 0.00 N ATOM 46 CA GLY A 12 3.225 -0.554 4.214 1.00 0.00 C ATOM 47 C GLY A 12 3.727 0.871 4.286 1.00 0.00 C ATOM 48 O GLY A 12 3.625 1.554 5.312 1.00 0.00 O ATOM 0 H GLY A 12 5.111 -1.029 4.998 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.971 -0.805 3.184 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.312 -0.655 4.801 1.00 0.00 H new ATOM 49 N ASN A 13 4.293 1.337 3.189 1.00 0.00 N ATOM 50 CA ASN A 13 4.952 2.644 3.144 1.00 0.00 C ATOM 51 C ASN A 13 3.945 3.742 2.888 1.00 0.00 C ATOM 52 O ASN A 13 2.847 3.738 3.475 1.00 0.00 O ATOM 0 H ASN A 13 4.313 0.829 2.304 1.00 0.00 H new ATOM 53 N LEU A 14 4.271 4.715 2.064 1.00 0.00 N ATOM 54 CA LEU A 14 3.470 5.915 1.803 1.00 0.00 C ATOM 55 C LEU A 14 3.876 7.030 2.737 1.00 0.00 C ATOM 56 O LEU A 14 3.635 8.220 2.438 1.00 0.00 O ATOM 0 H LEU A 14 5.139 4.700 1.529 1.00 0.00 H new HETATM 57 N CGU A 15 4.460 6.696 3.872 1.00 0.00 N HETATM 58 CA CGU A 15 5.125 7.722 4.687 1.00 0.00 C HETATM 59 C CGU A 15 6.067 8.488 3.769 1.00 0.00 C HETATM 60 O CGU A 15 6.330 9.690 3.882 1.00 0.00 O HETATM 0 HN2 CGU A 15 3.781 6.066 4.299 1.00 0.00 H new ATOM 61 N ARG A 16 6.589 7.757 2.796 1.00 0.00 N ATOM 62 CA ARG A 16 7.340 8.306 1.672 1.00 0.00 C ATOM 63 C ARG A 16 6.443 8.405 0.452 1.00 0.00 C ATOM 64 O ARG A 16 5.752 7.451 0.081 1.00 0.00 O ATOM 0 H ARG A 16 6.501 6.741 2.763 1.00 0.00 H new HETATM 65 N CGU A 17 6.417 9.568 -0.164 1.00 0.00 N HETATM 66 CA CGU A 17 5.719 9.845 -1.416 1.00 0.00 C HETATM 67 C CGU A 17 4.324 10.384 -1.183 1.00 0.00 C HETATM 68 O CGU A 17 3.857 11.267 -1.932 1.00 0.00 O ATOM 69 N CYS A 18 3.640 9.904 -0.158 1.00 0.00 N ATOM 70 CA CYS A 18 2.273 10.355 0.119 1.00 0.00 C ATOM 71 C CYS A 18 2.010 10.452 1.606 1.00 0.00 C ATOM 72 O CYS A 18 1.158 9.756 2.170 1.00 0.00 O ATOM 0 H CYS A 18 3.999 9.208 0.495 1.00 0.00 H new ATOM 73 N MET A 19 2.732 11.340 2.266 1.00 0.00 N ATOM 74 CA MET A 19 2.489 11.650 3.672 1.00 0.00 C ATOM 75 C MET A 19 3.066 12.995 4.047 1.00 0.00 C ATOM 76 O MET A 19 2.456 13.782 4.783 1.00 0.00 O ATOM 0 H MET A 19 3.500 11.866 1.849 1.00 0.00 H new HETATM 77 N CGU A 20 4.260 13.275 3.560 1.00 0.00 N HETATM 78 CA CGU A 20 4.907 14.564 3.800 1.00 0.00 C HETATM 79 C CGU A 20 4.682 15.555 2.681 1.00 0.00 C HETATM 80 O CGU A 20 5.411 16.558 2.564 1.00 0.00 O HETATM 81 N CGU A 21 3.696 15.315 1.839 1.00 0.00 N HETATM 82 CA CGU A 21 3.326 16.265 0.791 1.00 0.00 C HETATM 83 C CGU A 21 2.045 15.848 0.112 1.00 0.00 C HETATM 84 O CGU A 21 1.650 14.675 0.122 1.00 0.00 O HETATM 0 H CGU A 21 3.107 14.502 2.021 1.00 0.00 H new ATOM 85 N LYS A 22 1.379 16.804 -0.508 1.00 0.00 N ATOM 86 CA LYS A 22 0.084 16.567 -1.139 1.00 0.00 C ATOM 87 C LYS A 22 0.247 15.870 -2.469 1.00 0.00 C ATOM 88 O LYS A 22 0.920 16.359 -3.385 1.00 0.00 O ATOM 0 H LYS A 22 1.714 17.764 -0.591 1.00 0.00 H new ATOM 89 N CYS A 23 -0.382 14.717 -2.600 1.00 0.00 N ATOM 90 CA CYS A 23 -0.239 13.889 -3.798 1.00 0.00 C ATOM 91 C CYS A 23 -1.593 13.454 -4.304 1.00 0.00 C ATOM 92 O CYS A 23 -2.605 14.153 -4.107 1.00 0.00 O ATOM 0 H CYS A 23 -1.002 14.325 -1.891 1.00 0.00 H new ATOM 93 N SER A 24 -1.667 12.303 -4.944 1.00 0.00 N ATOM 94 CA SER A 24 -2.902 11.840 -5.574 1.00 0.00 C ATOM 95 C SER A 24 -3.384 10.545 -4.962 1.00 0.00 C ATOM 96 O SER A 24 -2.603 9.685 -4.539 1.00 0.00 O ATOM 0 H SER A 24 -0.881 11.661 -5.045 1.00 0.00 H new ATOM 97 N PHE A 25 -4.694 10.393 -4.889 1.00 0.00 N ATOM 98 CA PHE A 25 -5.314 9.152 -4.431 1.00 0.00 C ATOM 99 C PHE A 25 -4.779 7.948 -5.170 1.00 0.00 C ATOM 100 O PHE A 25 -4.754 6.827 -4.635 1.00 0.00 O ATOM 0 H PHE A 25 -5.361 11.121 -5.144 1.00 0.00 H new HETATM 101 N CGU A 26 -4.361 8.148 -6.406 1.00 0.00 N HETATM 102 CA CGU A 26 -3.708 7.078 -7.164 1.00 0.00 C HETATM 103 C CGU A 26 -2.452 6.636 -6.446 1.00 0.00 C HETATM 104 O CGU A 26 -1.806 7.407 -5.728 1.00 0.00 O HETATM 105 N CGU A 27 -2.104 5.375 -6.605 1.00 0.00 N HETATM 106 CA CGU A 27 -1.030 4.711 -5.874 1.00 0.00 C HETATM 107 C CGU A 27 -1.451 4.253 -4.493 1.00 0.00 C HETATM 108 O CGU A 27 -0.841 3.295 -3.957 1.00 0.00 O ATOM 109 N ALA A 28 -2.414 4.902 -3.866 1.00 0.00 N ATOM 110 CA ALA A 28 -2.961 4.380 -2.604 1.00 0.00 C ATOM 111 C ALA A 28 -3.690 3.087 -2.882 1.00 0.00 C ATOM 112 O ALA A 28 -3.625 2.127 -2.112 1.00 0.00 O ATOM 0 H ALA A 28 -2.834 5.773 -4.191 1.00 0.00 H new ATOM 113 N ARG A 29 -4.420 3.060 -3.981 1.00 0.00 N ATOM 114 CA ARG A 29 -5.035 1.830 -4.466 1.00 0.00 C ATOM 115 C ARG A 29 -4.091 0.655 -4.389 1.00 0.00 C ATOM 116 O ARG A 29 -4.533 -0.505 -4.252 1.00 0.00 O ATOM 0 H ARG A 29 -4.605 3.879 -4.561 1.00 0.00 H new HETATM 117 N CGU A 30 -2.795 0.890 -4.458 1.00 0.00 N HETATM 118 CA CGU A 30 -1.809 -0.192 -4.443 1.00 0.00 C HETATM 119 C CGU A 30 -1.580 -0.732 -3.051 1.00 0.00 C HETATM 120 O CGU A 30 -1.553 -1.958 -2.836 1.00 0.00 O ATOM 121 N VAL A 31 -1.423 0.153 -2.079 1.00 0.00 N ATOM 122 CA VAL A 31 -1.187 -0.277 -0.697 1.00 0.00 C ATOM 123 C VAL A 31 -2.363 -1.095 -0.211 1.00 0.00 C ATOM 124 O VAL A 31 -2.217 -2.169 0.385 1.00 0.00 O ATOM 0 H VAL A 31 -1.453 1.164 -2.212 1.00 0.00 H new ATOM 125 N PHE A 32 -3.559 -0.604 -0.478 1.00 0.00 N ATOM 126 CA PHE A 32 -4.789 -1.353 -0.241 1.00 0.00 C ATOM 127 C PHE A 32 -5.538 -1.561 -1.540 1.00 0.00 C ATOM 128 O PHE A 32 -6.237 -0.659 -2.027 1.00 0.00 O ATOM 0 H PHE A 32 -3.710 0.327 -0.866 1.00 0.00 H new HETATM 129 N CGU A 33 -5.383 -2.736 -2.129 1.00 0.00 N HETATM 130 CA CGU A 33 -6.158 -3.086 -3.324 1.00 0.00 C HETATM 131 C CGU A 33 -7.625 -2.797 -3.081 1.00 0.00 C HETATM 132 O CGU A 33 -8.236 -1.966 -3.765 1.00 0.00 O HETATM 0 HN2 CGU A 33 -4.372 -2.868 -2.120 1.00 0.00 H new ATOM 133 N ASN A 34 -8.220 -3.520 -2.134 1.00 0.00 N ATOM 134 CA ASN A 34 -9.566 -3.186 -1.669 1.00 0.00 C ATOM 135 C ASN A 34 -9.738 -1.679 -1.602 1.00 0.00 C ATOM 136 O ASN A 34 -9.223 -1.000 -0.706 1.00 0.00 O ATOM 0 H ASN A 34 -7.799 -4.330 -1.679 1.00 0.00 H new ATOM 137 N THR A 35 -10.480 -1.143 -2.553 1.00 0.00 N ATOM 138 CA THR A 35 -10.625 0.302 -2.699 1.00 0.00 C ATOM 139 C THR A 35 -11.150 0.944 -1.436 1.00 0.00 C ATOM 140 O THR A 35 -10.767 2.067 -1.079 1.00 0.00 O ATOM 0 H THR A 35 -10.997 -1.688 -3.243 1.00 0.00 H new HETATM 141 N CGU A 36 -12.043 0.257 -0.752 1.00 0.00 N HETATM 142 CA CGU A 36 -12.733 0.794 0.420 1.00 0.00 C HETATM 143 C CGU A 36 -11.802 1.519 1.363 1.00 0.00 C HETATM 144 O CGU A 36 -12.081 2.648 1.802 1.00 0.00 O HETATM 0 HN2 CGU A 36 -12.567 -0.254 -1.462 1.00 0.00 H new ATOM 145 N ARG A 37 -10.672 0.897 1.674 1.00 0.00 N ATOM 146 CA ARG A 37 -9.746 1.484 2.649 1.00 0.00 C ATOM 147 C ARG A 37 -9.110 2.724 2.055 1.00 0.00 C ATOM 148 O ARG A 37 -9.060 3.792 2.673 1.00 0.00 O ATOM 0 H ARG A 37 -10.374 0.005 1.278 1.00 0.00 H new ATOM 149 N THR A 38 -8.602 2.584 0.846 1.00 0.00 N ATOM 150 CA THR A 38 -8.073 3.712 0.086 1.00 0.00 C ATOM 151 C THR A 38 -8.938 4.949 0.180 1.00 0.00 C ATOM 152 O THR A 38 -8.440 6.085 0.091 1.00 0.00 O ATOM 0 H THR A 38 -8.542 1.690 0.359 1.00 0.00 H new ATOM 153 N THR A 39 -10.233 4.773 0.358 1.00 0.00 N ATOM 154 CA THR A 39 -11.174 5.890 0.326 1.00 0.00 C ATOM 155 C THR A 39 -11.364 6.502 1.695 1.00 0.00 C ATOM 156 O THR A 39 -10.865 7.599 1.983 1.00 0.00 O ATOM 0 H THR A 39 -10.665 3.865 0.527 1.00 0.00 H new HETATM 157 N CGU A 40 -12.116 5.819 2.547 1.00 0.00 N HETATM 158 CA CGU A 40 -12.468 6.376 3.858 1.00 0.00 C HETATM 159 C CGU A 40 -11.268 6.924 4.610 1.00 0.00 C HETATM 160 O CGU A 40 -11.400 7.909 5.365 1.00 0.00 O HETATM 0 HN2 CGU A 40 -12.841 5.421 1.950 1.00 0.00 H new ATOM 161 N PHE A 41 -10.104 6.328 4.456 1.00 0.00 N ATOM 162 CA PHE A 41 -8.886 6.823 5.098 1.00 0.00 C ATOM 163 C PHE A 41 -8.393 8.078 4.417 1.00 0.00 C ATOM 164 O PHE A 41 -7.965 9.046 5.056 1.00 0.00 O ATOM 0 H PHE A 41 -9.967 5.492 3.888 1.00 0.00 H new ATOM 165 N TRP A 42 -8.443 8.075 3.098 1.00 0.00 N ATOM 166 CA TRP A 42 -8.070 9.245 2.309 1.00 0.00 C ATOM 167 C TRP A 42 -9.103 10.347 2.362 1.00 0.00 C ATOM 168 O TRP A 42 -8.933 11.403 1.726 1.00 0.00 O ATOM 0 H TRP A 42 -8.740 7.272 2.543 1.00 0.00 H new ATOM 169 N LYS A 43 -10.173 10.163 3.107 1.00 0.00 N ATOM 170 CA LYS A 43 -11.170 11.211 3.313 1.00 0.00 C ATOM 171 C LYS A 43 -10.717 12.189 4.371 1.00 0.00 C ATOM 172 O LYS A 43 -11.054 13.379 4.353 1.00 0.00 O ATOM 0 H LYS A 43 -10.382 9.288 3.588 1.00 0.00 H new ATOM 173 N GLN A 44 -9.952 11.694 5.326 1.00 0.00 N ATOM 174 CA GLN A 44 -9.344 12.539 6.352 1.00 0.00 C ATOM 175 C GLN A 44 -7.947 12.975 5.980 1.00 0.00 C ATOM 176 O GLN A 44 -7.096 13.235 6.847 1.00 0.00 O ATOM 0 H GLN A 44 -9.732 10.702 5.418 1.00 0.00 H new ATOM 177 N TYR A 45 -7.667 13.055 4.694 1.00 0.00 N ATOM 178 CA TYR A 45 -6.391 13.571 4.198 1.00 0.00 C ATOM 179 C TYR A 45 -6.585 14.454 2.988 1.00 0.00 C ATOM 180 O TYR A 45 -5.725 14.590 2.102 1.00 0.00 O ATOM 0 H TYR A 45 -8.312 12.766 3.958 1.00 0.00 H new ATOM 181 N VAL A 46 -7.745 15.077 2.905 1.00 0.00 N ATOM 182 CA VAL A 46 -8.052 16.061 1.859 1.00 0.00 C ATOM 183 C VAL A 46 -8.812 17.216 2.480 1.00 0.00 C ATOM 184 O VAL A 46 -8.569 17.577 3.647 1.00 0.00 O ATOM 0 H VAL A 46 -8.511 14.921 3.560 1.00 0.00 H new ATOM 185 N ASP A 47 -9.738 17.807 1.753 1.00 0.00 N ATOM 186 CA ASP A 47 -10.454 18.990 2.222 1.00 0.00 C ATOM 187 C ASP A 47 -11.418 18.635 3.329 1.00 0.00 C ATOM 188 O ASP A 47 -12.625 18.317 3.094 1.00 0.00 O ATOM 189 OXT ASP A 47 -10.949 18.674 4.509 1.00 0.00 O ATOM 0 H ASP A 47 -10.019 17.488 0.826 1.00 0.00 H new TER 190 ASP A 47