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 15 CGU HN2 : A 15 CGU N : A 14 LEU 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 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+ -174:sc= -0.123 (180deg=-0.134) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 6.600 -17.486 10.391 1.00 0.00 N ATOM 2 CA TYR A 1 5.914 -16.419 9.664 1.00 0.00 C ATOM 3 C TYR A 1 4.473 -16.255 10.092 1.00 0.00 C ATOM 4 O TYR A 1 3.792 -15.296 9.699 1.00 0.00 O ATOM 0 H1 TYR A 1 7.608 -17.489 10.134 1.00 0.00 H new ATOM 0 H2 TYR A 1 6.504 -17.326 11.414 1.00 0.00 H new ATOM 0 H3 TYR A 1 6.176 -18.403 10.143 1.00 0.00 H new ATOM 5 N ASN A 2 3.974 -17.183 10.883 1.00 0.00 N ATOM 6 CA ASN A 2 2.645 -17.066 11.482 1.00 0.00 C ATOM 7 C ASN A 2 1.568 -17.368 10.467 1.00 0.00 C ATOM 8 O ASN A 2 1.679 -17.054 9.277 1.00 0.00 O ATOM 0 H ASN A 2 4.470 -18.039 11.133 1.00 0.00 H new ATOM 9 N SER A 3 0.491 -17.976 10.930 1.00 0.00 N ATOM 10 CA SER A 3 -0.579 -18.439 10.050 1.00 0.00 C ATOM 11 C SER A 3 -1.782 -17.527 10.073 1.00 0.00 C ATOM 12 O SER A 3 -2.920 -17.961 9.816 1.00 0.00 O ATOM 0 H SER A 3 0.329 -18.164 11.919 1.00 0.00 H new ATOM 13 N GLY A 4 -1.580 -16.263 10.391 1.00 0.00 N ATOM 14 CA GLY A 4 -2.650 -15.272 10.331 1.00 0.00 C ATOM 15 C GLY A 4 -2.480 -14.153 11.327 1.00 0.00 C ATOM 16 O GLY A 4 -2.939 -13.018 11.113 1.00 0.00 O ATOM 0 H GLY A 4 -0.680 -15.891 10.696 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.691 -14.852 9.326 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.605 -15.767 10.509 1.00 0.00 H new ATOM 17 N LYS A 5 -1.808 -14.429 12.429 1.00 0.00 N ATOM 18 CA LYS A 5 -1.680 -13.468 13.521 1.00 0.00 C ATOM 19 C LYS A 5 -0.384 -12.696 13.432 1.00 0.00 C ATOM 20 O LYS A 5 0.287 -12.429 14.438 1.00 0.00 O ATOM 0 H LYS A 5 -1.337 -15.318 12.597 1.00 0.00 H new ATOM 21 N LEU A 6 -0.013 -12.321 12.223 1.00 0.00 N ATOM 22 CA LEU A 6 1.154 -11.471 12.001 1.00 0.00 C ATOM 23 C LEU A 6 0.844 -10.033 12.348 1.00 0.00 C ATOM 24 O LEU A 6 1.471 -9.422 13.221 1.00 0.00 O ATOM 0 H LEU A 6 -0.503 -12.591 11.370 1.00 0.00 H new HETATM 25 N CGU A 7 -0.148 -9.477 11.680 1.00 0.00 N HETATM 26 CA CGU A 7 -0.617 -8.113 11.921 1.00 0.00 C HETATM 27 C CGU A 7 0.515 -7.130 12.112 1.00 0.00 C HETATM 28 O CGU A 7 0.463 -6.237 12.969 1.00 0.00 O HETATM 0 HN2 CGU A 7 -0.821 -10.230 11.536 1.00 0.00 H new HETATM 29 N CGU A 8 1.553 -7.263 11.307 1.00 0.00 N HETATM 30 CA CGU A 8 2.723 -6.393 11.401 1.00 0.00 C HETATM 31 C CGU A 8 3.201 -5.943 10.041 1.00 0.00 C HETATM 32 O CGU A 8 3.591 -4.783 9.840 1.00 0.00 O HETATM 0 H CGU A 8 1.162 -7.494 10.394 1.00 0.00 H new ATOM 33 N PHE A 9 3.171 -6.841 9.075 1.00 0.00 N ATOM 34 CA PHE A 9 3.516 -6.513 7.693 1.00 0.00 C ATOM 35 C PHE A 9 2.315 -6.101 6.876 1.00 0.00 C ATOM 36 O PHE A 9 2.314 -6.204 5.636 1.00 0.00 O ATOM 0 H PHE A 9 2.909 -7.816 9.219 1.00 0.00 H new ATOM 37 N VAL A 10 1.274 -5.615 7.525 1.00 0.00 N ATOM 38 CA VAL A 10 0.038 -5.237 6.844 1.00 0.00 C ATOM 39 C VAL A 10 0.038 -3.787 6.413 1.00 0.00 C ATOM 40 O VAL A 10 -0.759 -3.369 5.557 1.00 0.00 O ATOM 0 H VAL A 10 1.255 -5.469 8.534 1.00 0.00 H new ATOM 41 N GLN A 11 0.902 -2.985 7.005 1.00 0.00 N ATOM 42 CA GLN A 11 1.077 -1.591 6.604 1.00 0.00 C ATOM 43 C GLN A 11 1.544 -1.480 5.168 1.00 0.00 C ATOM 44 O GLN A 11 1.438 -2.429 4.378 1.00 0.00 O ATOM 0 H GLN A 11 1.504 -3.275 7.776 1.00 0.00 H new ATOM 45 N GLY A 12 2.088 -0.331 4.811 1.00 0.00 N ATOM 46 CA GLY A 12 2.464 -0.064 3.423 1.00 0.00 C ATOM 47 C GLY A 12 3.247 1.221 3.323 1.00 0.00 C ATOM 48 O GLY A 12 3.313 2.020 4.269 1.00 0.00 O ATOM 0 H GLY A 12 2.281 0.435 5.457 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.060 -0.891 3.037 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.569 -0.000 2.804 1.00 0.00 H new ATOM 49 N ASN A 13 3.849 1.456 2.172 1.00 0.00 N ATOM 50 CA ASN A 13 4.750 2.592 1.991 1.00 0.00 C ATOM 51 C ASN A 13 4.046 3.783 1.383 1.00 0.00 C ATOM 52 O ASN A 13 3.945 3.937 0.160 1.00 0.00 O ATOM 0 H ASN A 13 3.733 0.875 1.341 1.00 0.00 H new ATOM 53 N LEU A 14 3.557 4.659 2.240 1.00 0.00 N ATOM 54 CA LEU A 14 2.975 5.929 1.817 1.00 0.00 C ATOM 55 C LEU A 14 3.151 7.010 2.858 1.00 0.00 C ATOM 56 O LEU A 14 2.454 8.040 2.840 1.00 0.00 O ATOM 0 H LEU A 14 3.550 4.515 3.250 1.00 0.00 H new HETATM 57 N CGU A 15 4.077 6.822 3.777 1.00 0.00 N HETATM 58 CA CGU A 15 4.427 7.854 4.752 1.00 0.00 C HETATM 59 C CGU A 15 5.648 8.617 4.280 1.00 0.00 C HETATM 60 O CGU A 15 5.802 9.827 4.478 1.00 0.00 O ATOM 61 N ARG A 16 6.544 7.899 3.622 1.00 0.00 N ATOM 62 CA ARG A 16 7.727 8.488 3.004 1.00 0.00 C ATOM 63 C ARG A 16 7.394 9.630 2.073 1.00 0.00 C ATOM 64 O ARG A 16 7.849 10.772 2.252 1.00 0.00 O ATOM 0 H ARG A 16 6.474 6.889 3.500 1.00 0.00 H new HETATM 65 N CGU A 17 6.581 9.363 1.069 1.00 0.00 N HETATM 66 CA CGU A 17 6.330 10.324 -0.005 1.00 0.00 C HETATM 67 C CGU A 17 4.871 10.675 -0.182 1.00 0.00 C HETATM 68 O CGU A 17 4.343 10.685 -1.309 1.00 0.00 O ATOM 69 N CYS A 18 4.192 11.001 0.911 1.00 0.00 N ATOM 70 CA CYS A 18 2.803 11.467 0.825 1.00 0.00 C ATOM 71 C CYS A 18 2.382 12.296 2.019 1.00 0.00 C ATOM 72 O CYS A 18 1.633 13.278 1.885 1.00 0.00 O ATOM 0 H CYS A 18 4.569 10.954 1.858 1.00 0.00 H new ATOM 73 N MET A 19 2.824 11.918 3.203 1.00 0.00 N ATOM 74 CA MET A 19 2.503 12.662 4.420 1.00 0.00 C ATOM 75 C MET A 19 3.187 14.008 4.442 1.00 0.00 C ATOM 76 O MET A 19 2.677 14.984 5.013 1.00 0.00 O ATOM 0 H MET A 19 3.410 11.097 3.355 1.00 0.00 H new HETATM 77 N CGU A 20 4.342 14.098 3.812 1.00 0.00 N HETATM 78 CA CGU A 20 5.158 15.308 3.861 1.00 0.00 C HETATM 79 C CGU A 20 4.727 16.325 2.829 1.00 0.00 C HETATM 80 O CGU A 20 4.833 17.543 3.042 1.00 0.00 O HETATM 81 N CGU A 21 4.228 15.858 1.700 1.00 0.00 N HETATM 82 CA CGU A 21 3.899 16.739 0.581 1.00 0.00 C HETATM 83 C CGU A 21 2.714 16.231 -0.206 1.00 0.00 C HETATM 84 O CGU A 21 2.103 15.203 0.108 1.00 0.00 O HETATM 0 H CGU A 21 3.676 15.017 1.866 1.00 0.00 H new ATOM 85 N LYS A 22 2.376 16.945 -1.264 1.00 0.00 N ATOM 86 CA LYS A 22 1.187 16.647 -2.059 1.00 0.00 C ATOM 87 C LYS A 22 1.456 15.541 -3.054 1.00 0.00 C ATOM 88 O LYS A 22 2.388 15.596 -3.864 1.00 0.00 O ATOM 0 H LYS A 22 2.912 17.745 -1.600 1.00 0.00 H new ATOM 89 N CYS A 23 0.622 14.519 -3.017 1.00 0.00 N ATOM 90 CA CYS A 23 0.710 13.402 -3.960 1.00 0.00 C ATOM 91 C CYS A 23 -0.658 13.080 -4.513 1.00 0.00 C ATOM 92 O CYS A 23 -1.464 13.996 -4.781 1.00 0.00 O ATOM 0 H CYS A 23 -0.135 14.432 -2.339 1.00 0.00 H new ATOM 93 N SER A 24 -0.980 11.815 -4.692 1.00 0.00 N ATOM 94 CA SER A 24 -2.227 11.413 -5.335 1.00 0.00 C ATOM 95 C SER A 24 -2.829 10.198 -4.667 1.00 0.00 C ATOM 96 O SER A 24 -2.168 9.450 -3.936 1.00 0.00 O ATOM 0 H SER A 24 -0.391 11.035 -4.399 1.00 0.00 H new ATOM 97 N PHE A 25 -4.106 9.980 -4.913 1.00 0.00 N ATOM 98 CA PHE A 25 -4.821 8.810 -4.408 1.00 0.00 C ATOM 99 C PHE A 25 -4.630 7.586 -5.275 1.00 0.00 C ATOM 100 O PHE A 25 -4.943 6.457 -4.860 1.00 0.00 O ATOM 0 H PHE A 25 -4.685 10.608 -5.470 1.00 0.00 H new HETATM 101 N CGU A 26 -4.145 7.765 -6.488 1.00 0.00 N HETATM 102 CA CGU A 26 -4.019 6.675 -7.454 1.00 0.00 C HETATM 103 C CGU A 26 -3.340 5.459 -6.866 1.00 0.00 C HETATM 104 O CGU A 26 -3.878 4.343 -6.867 1.00 0.00 O HETATM 0 HN2 CGU A 26 -4.587 8.642 -6.764 1.00 0.00 H new HETATM 105 N CGU A 27 -2.135 5.648 -6.360 1.00 0.00 N HETATM 106 CA CGU A 27 -1.303 4.543 -5.894 1.00 0.00 C HETATM 107 C CGU A 27 -1.794 3.919 -4.606 1.00 0.00 C HETATM 108 O CGU A 27 -1.362 2.805 -4.245 1.00 0.00 O ATOM 109 N ALA A 28 -2.661 4.600 -3.881 1.00 0.00 N ATOM 110 CA ALA A 28 -3.260 4.022 -2.675 1.00 0.00 C ATOM 111 C ALA A 28 -4.220 2.916 -3.038 1.00 0.00 C ATOM 112 O ALA A 28 -4.511 2.022 -2.235 1.00 0.00 O ATOM 0 H ALA A 28 -2.970 5.548 -4.097 1.00 0.00 H new ATOM 113 N ARG A 29 -4.775 2.979 -4.233 1.00 0.00 N ATOM 114 CA ARG A 29 -5.591 1.884 -4.757 1.00 0.00 C ATOM 115 C ARG A 29 -4.885 0.546 -4.784 1.00 0.00 C ATOM 116 O ARG A 29 -5.553 -0.513 -4.707 1.00 0.00 O ATOM 0 H ARG A 29 -4.680 3.774 -4.865 1.00 0.00 H new HETATM 117 N CGU A 30 -3.571 0.506 -4.878 1.00 0.00 N HETATM 118 CA CGU A 30 -2.833 -0.748 -5.038 1.00 0.00 C HETATM 119 C CGU A 30 -2.370 -1.304 -3.712 1.00 0.00 C HETATM 120 O CGU A 30 -2.447 -2.521 -3.466 1.00 0.00 O ATOM 121 N VAL A 31 -1.869 -0.445 -2.843 1.00 0.00 N ATOM 122 CA VAL A 31 -1.507 -0.862 -1.485 1.00 0.00 C ATOM 123 C VAL A 31 -2.718 -1.466 -0.805 1.00 0.00 C ATOM 124 O VAL A 31 -2.646 -2.458 -0.070 1.00 0.00 O ATOM 0 H VAL A 31 -1.701 0.541 -3.044 1.00 0.00 H new ATOM 125 N PHE A 32 -3.869 -0.869 -1.059 1.00 0.00 N ATOM 126 CA PHE A 32 -5.150 -1.426 -0.638 1.00 0.00 C ATOM 127 C PHE A 32 -5.958 -1.838 -1.856 1.00 0.00 C ATOM 128 O PHE A 32 -6.776 -1.058 -2.364 1.00 0.00 O ATOM 0 H PHE A 32 -3.946 0.015 -1.562 1.00 0.00 H new HETATM 129 N CGU A 33 -5.706 -3.037 -2.352 1.00 0.00 N HETATM 130 CA CGU A 33 -6.535 -3.594 -3.427 1.00 0.00 C HETATM 131 C CGU A 33 -7.994 -3.313 -3.139 1.00 0.00 C HETATM 132 O CGU A 33 -8.778 -2.914 -4.008 1.00 0.00 O HETATM 0 HN2 CGU A 33 -4.691 -3.137 -2.387 1.00 0.00 H new ATOM 133 N ASN A 34 -8.383 -3.541 -1.897 1.00 0.00 N ATOM 134 CA ASN A 34 -9.692 -3.124 -1.404 1.00 0.00 C ATOM 135 C ASN A 34 -9.807 -1.614 -1.435 1.00 0.00 C ATOM 136 O ASN A 34 -9.492 -0.919 -0.461 1.00 0.00 O ATOM 0 H ASN A 34 -7.807 -4.017 -1.202 1.00 0.00 H new ATOM 137 N THR A 35 -10.253 -1.083 -2.557 1.00 0.00 N ATOM 138 CA THR A 35 -10.287 0.362 -2.769 1.00 0.00 C ATOM 139 C THR A 35 -11.068 1.093 -1.700 1.00 0.00 C ATOM 140 O THR A 35 -10.913 2.314 -1.524 1.00 0.00 O ATOM 0 H THR A 35 -10.600 -1.630 -3.345 1.00 0.00 H new HETATM 141 N CGU A 36 -11.931 0.398 -0.985 1.00 0.00 N HETATM 142 CA CGU A 36 -12.805 1.030 0.002 1.00 0.00 C HETATM 143 C CGU A 36 -12.003 1.589 1.156 1.00 0.00 C HETATM 144 O CGU A 36 -12.131 2.765 1.524 1.00 0.00 O ATOM 145 N ARG A 37 -11.174 0.742 1.761 1.00 0.00 N ATOM 146 CA ARG A 37 -10.297 1.201 2.840 1.00 0.00 C ATOM 147 C ARG A 37 -9.490 2.411 2.414 1.00 0.00 C ATOM 148 O ARG A 37 -9.550 3.471 3.055 1.00 0.00 O ATOM 0 H ARG A 37 -11.089 -0.248 1.530 1.00 0.00 H new ATOM 149 N THR A 38 -8.697 2.264 1.361 1.00 0.00 N ATOM 150 CA THR A 38 -7.828 3.357 0.912 1.00 0.00 C ATOM 151 C THR A 38 -8.539 4.700 0.862 1.00 0.00 C ATOM 152 O THR A 38 -7.887 5.753 0.933 1.00 0.00 O ATOM 0 H THR A 38 -8.633 1.412 0.804 1.00 0.00 H new ATOM 153 N THR A 39 -9.845 4.703 0.692 1.00 0.00 N ATOM 154 CA THR A 39 -10.625 5.932 0.587 1.00 0.00 C ATOM 155 C THR A 39 -10.883 6.555 1.936 1.00 0.00 C ATOM 156 O THR A 39 -10.461 7.681 2.232 1.00 0.00 O ATOM 0 H THR A 39 -10.403 3.852 0.622 1.00 0.00 H new HETATM 157 N CGU A 40 -11.614 5.848 2.777 1.00 0.00 N HETATM 158 CA CGU A 40 -11.848 6.255 4.161 1.00 0.00 C HETATM 159 C CGU A 40 -10.605 6.762 4.855 1.00 0.00 C HETATM 160 O CGU A 40 -10.681 7.586 5.786 1.00 0.00 O HETATM 0 HN2 CGU A 40 -12.385 5.489 2.214 1.00 0.00 H new ATOM 161 N PHE A 41 -9.440 6.305 4.441 1.00 0.00 N ATOM 162 CA PHE A 41 -8.174 6.736 5.029 1.00 0.00 C ATOM 163 C PHE A 41 -7.681 7.995 4.352 1.00 0.00 C ATOM 164 O PHE A 41 -7.103 8.896 4.971 1.00 0.00 O ATOM 0 H PHE A 41 -9.337 5.624 3.688 1.00 0.00 H new ATOM 165 N TRP A 42 -7.899 8.063 3.051 1.00 0.00 N ATOM 166 CA TRP A 42 -7.595 9.266 2.280 1.00 0.00 C ATOM 167 C TRP A 42 -8.680 10.313 2.380 1.00 0.00 C ATOM 168 O TRP A 42 -8.609 11.370 1.726 1.00 0.00 O ATOM 0 H TRP A 42 -8.287 7.298 2.499 1.00 0.00 H new ATOM 169 N LYS A 43 -9.691 10.081 3.194 1.00 0.00 N ATOM 170 CA LYS A 43 -10.806 11.014 3.346 1.00 0.00 C ATOM 171 C LYS A 43 -10.528 12.015 4.441 1.00 0.00 C ATOM 172 O LYS A 43 -10.987 13.163 4.413 1.00 0.00 O ATOM 0 H LYS A 43 -9.769 9.243 3.771 1.00 0.00 H new ATOM 173 N GLN A 44 -9.780 11.587 5.441 1.00 0.00 N ATOM 174 CA GLN A 44 -9.328 12.478 6.506 1.00 0.00 C ATOM 175 C GLN A 44 -8.190 13.351 6.027 1.00 0.00 C ATOM 176 O GLN A 44 -8.024 14.502 6.444 1.00 0.00 O ATOM 0 H GLN A 44 -9.468 10.621 5.543 1.00 0.00 H new ATOM 177 N TYR A 45 -7.387 12.808 5.130 1.00 0.00 N ATOM 178 CA TYR A 45 -6.311 13.560 4.492 1.00 0.00 C ATOM 179 C TYR A 45 -6.859 14.635 3.584 1.00 0.00 C ATOM 180 O TYR A 45 -6.297 15.728 3.439 1.00 0.00 O ATOM 0 H TYR A 45 -7.458 11.838 4.821 1.00 0.00 H new ATOM 181 N VAL A 46 -7.969 14.334 2.939 1.00 0.00 N ATOM 182 CA VAL A 46 -8.573 15.222 1.946 1.00 0.00 C ATOM 183 C VAL A 46 -10.041 15.423 2.261 1.00 0.00 C ATOM 184 O VAL A 46 -10.423 15.598 3.429 1.00 0.00 O ATOM 0 H VAL A 46 -8.484 13.466 3.084 1.00 0.00 H new ATOM 185 N ASP A 47 -10.884 15.421 1.249 1.00 0.00 N ATOM 186 CA ASP A 47 -12.331 15.490 1.433 1.00 0.00 C ATOM 187 C ASP A 47 -13.018 14.317 0.775 1.00 0.00 C ATOM 188 O ASP A 47 -13.939 13.665 1.356 1.00 0.00 O ATOM 189 OXT ASP A 47 -12.618 14.023 -0.394 1.00 0.00 O ATOM 0 H ASP A 47 -10.592 15.372 0.273 1.00 0.00 H new TER 190 ASP A 47