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 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 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 11.393 -17.346 7.101 1.00 0.00 N ATOM 2 CA TYR A 1 10.144 -17.863 6.552 1.00 0.00 C ATOM 3 C TYR A 1 9.130 -18.107 7.645 1.00 0.00 C ATOM 4 O TYR A 1 9.348 -18.895 8.573 1.00 0.00 O ATOM 0 H1 TYR A 1 12.072 -17.187 6.329 1.00 0.00 H new ATOM 0 H2 TYR A 1 11.211 -16.448 7.592 1.00 0.00 H new ATOM 0 H3 TYR A 1 11.788 -18.034 7.773 1.00 0.00 H new ATOM 5 N ASN A 2 7.995 -17.438 7.546 1.00 0.00 N ATOM 6 CA ASN A 2 6.895 -17.643 8.486 1.00 0.00 C ATOM 7 C ASN A 2 5.549 -17.745 7.807 1.00 0.00 C ATOM 8 O ASN A 2 4.501 -17.733 8.477 1.00 0.00 O ATOM 0 H ASN A 2 7.806 -16.744 6.823 1.00 0.00 H new ATOM 9 N SER A 3 5.527 -17.866 6.495 1.00 0.00 N ATOM 10 CA SER A 3 4.280 -18.025 5.749 1.00 0.00 C ATOM 11 C SER A 3 3.263 -16.971 6.114 1.00 0.00 C ATOM 12 O SER A 3 2.055 -17.127 5.866 1.00 0.00 O ATOM 0 H SER A 3 6.364 -17.858 5.912 1.00 0.00 H new ATOM 13 N GLY A 4 3.710 -15.874 6.695 1.00 0.00 N ATOM 14 CA GLY A 4 2.809 -14.839 7.204 1.00 0.00 C ATOM 15 C GLY A 4 3.149 -13.498 6.596 1.00 0.00 C ATOM 16 O GLY A 4 3.376 -12.503 7.293 1.00 0.00 O ATOM 0 H GLY A 4 4.700 -15.669 6.830 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.777 -15.100 6.971 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.886 -14.783 8.290 1.00 0.00 H new ATOM 17 N LYS A 5 3.206 -13.461 5.277 1.00 0.00 N ATOM 18 CA LYS A 5 3.554 -12.246 4.546 1.00 0.00 C ATOM 19 C LYS A 5 5.021 -11.926 4.710 1.00 0.00 C ATOM 20 O LYS A 5 5.427 -11.047 5.480 1.00 0.00 O ATOM 0 H LYS A 5 3.014 -14.266 4.680 1.00 0.00 H new ATOM 21 N LEU A 6 5.849 -12.634 3.964 1.00 0.00 N ATOM 22 CA LEU A 6 7.298 -12.459 4.008 1.00 0.00 C ATOM 23 C LEU A 6 7.765 -11.502 2.934 1.00 0.00 C ATOM 24 O LEU A 6 8.726 -11.760 2.201 1.00 0.00 O ATOM 0 H LEU A 6 5.539 -13.350 3.307 1.00 0.00 H new HETATM 25 N CGU A 7 7.068 -10.389 2.807 1.00 0.00 N HETATM 26 CA CGU A 7 7.362 -9.358 1.810 1.00 0.00 C HETATM 27 C CGU A 7 6.778 -9.746 0.471 1.00 0.00 C HETATM 28 O CGU A 7 6.478 -10.920 0.210 1.00 0.00 O HETATM 29 N CGU A 8 6.621 -8.773 -0.406 1.00 0.00 N HETATM 30 CA CGU A 8 5.920 -8.985 -1.669 1.00 0.00 C HETATM 31 C CGU A 8 4.513 -9.481 -1.422 1.00 0.00 C HETATM 32 O CGU A 8 3.899 -10.155 -2.264 1.00 0.00 O ATOM 33 N PHE A 9 3.972 -9.183 -0.256 1.00 0.00 N ATOM 34 CA PHE A 9 2.586 -9.493 0.084 1.00 0.00 C ATOM 35 C PHE A 9 2.085 -8.578 1.175 1.00 0.00 C ATOM 36 O PHE A 9 1.120 -8.882 1.893 1.00 0.00 O ATOM 0 H PHE A 9 4.483 -8.715 0.493 1.00 0.00 H new ATOM 37 N VAL A 10 2.729 -7.439 1.331 1.00 0.00 N ATOM 38 CA VAL A 10 2.460 -6.524 2.448 1.00 0.00 C ATOM 39 C VAL A 10 1.931 -5.213 1.917 1.00 0.00 C ATOM 40 O VAL A 10 1.176 -5.180 0.927 1.00 0.00 O ATOM 0 H VAL A 10 3.455 -7.112 0.694 1.00 0.00 H new ATOM 41 N GLN A 11 2.299 -4.106 2.529 1.00 0.00 N ATOM 42 CA GLN A 11 1.873 -2.773 2.101 1.00 0.00 C ATOM 43 C GLN A 11 2.835 -2.224 1.067 1.00 0.00 C ATOM 44 O GLN A 11 3.263 -2.964 0.160 1.00 0.00 O ATOM 0 H GLN A 11 2.908 -4.098 3.347 1.00 0.00 H new ATOM 45 N GLY A 12 3.175 -0.952 1.161 1.00 0.00 N ATOM 46 CA GLY A 12 4.201 -0.385 0.281 1.00 0.00 C ATOM 47 C GLY A 12 4.664 0.966 0.761 1.00 0.00 C ATOM 48 O GLY A 12 4.771 1.228 1.968 1.00 0.00 O ATOM 0 H GLY A 12 2.768 -0.293 1.825 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.052 -1.064 0.230 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.804 -0.295 -0.730 1.00 0.00 H new ATOM 49 N ASN A 13 4.973 1.849 -0.171 1.00 0.00 N ATOM 50 CA ASN A 13 5.543 3.160 0.153 1.00 0.00 C ATOM 51 C ASN A 13 4.473 4.061 0.725 1.00 0.00 C ATOM 52 O ASN A 13 3.684 3.631 1.585 1.00 0.00 O ATOM 0 H ASN A 13 4.840 1.687 -1.169 1.00 0.00 H new ATOM 53 N LEU A 14 4.430 5.311 0.316 1.00 0.00 N ATOM 54 CA LEU A 14 3.367 6.260 0.651 1.00 0.00 C ATOM 55 C LEU A 14 3.762 7.128 1.823 1.00 0.00 C ATOM 56 O LEU A 14 3.871 8.358 1.714 1.00 0.00 O ATOM 0 H LEU A 14 5.153 5.717 -0.278 1.00 0.00 H new HETATM 57 N CGU A 15 3.965 6.510 2.972 1.00 0.00 N HETATM 58 CA CGU A 15 4.373 7.227 4.177 1.00 0.00 C HETATM 59 C CGU A 15 5.532 8.157 3.905 1.00 0.00 C HETATM 60 O CGU A 15 5.727 9.174 4.586 1.00 0.00 O HETATM 0 HN2 CGU A 15 3.191 5.846 3.011 1.00 0.00 H new ATOM 61 N ARG A 16 6.334 7.821 2.912 1.00 0.00 N ATOM 62 CA ARG A 16 7.506 8.620 2.565 1.00 0.00 C ATOM 63 C ARG A 16 7.103 9.943 1.958 1.00 0.00 C ATOM 64 O ARG A 16 7.041 10.978 2.641 1.00 0.00 O ATOM 0 H ARG A 16 6.199 6.997 2.326 1.00 0.00 H new HETATM 65 N CGU A 17 6.835 9.949 0.667 1.00 0.00 N HETATM 66 CA CGU A 17 6.585 11.183 -0.074 1.00 0.00 C HETATM 67 C CGU A 17 5.186 11.751 0.030 1.00 0.00 C HETATM 68 O CGU A 17 4.903 12.773 -0.644 1.00 0.00 O ATOM 69 N CYS A 18 4.301 11.199 0.843 1.00 0.00 N ATOM 70 CA CYS A 18 2.894 11.612 0.822 1.00 0.00 C ATOM 71 C CYS A 18 2.274 11.840 2.183 1.00 0.00 C ATOM 72 O CYS A 18 1.337 12.662 2.310 1.00 0.00 O ATOM 0 H CYS A 18 4.521 10.470 1.522 1.00 0.00 H new ATOM 73 N MET A 19 2.723 11.140 3.206 1.00 0.00 N ATOM 74 CA MET A 19 2.222 11.369 4.563 1.00 0.00 C ATOM 75 C MET A 19 2.685 12.710 5.082 1.00 0.00 C ATOM 76 O MET A 19 2.042 13.331 5.942 1.00 0.00 O ATOM 0 H MET A 19 3.431 10.409 3.133 1.00 0.00 H new HETATM 77 N CGU A 20 3.796 13.193 4.560 1.00 0.00 N HETATM 78 CA CGU A 20 4.293 14.526 4.894 1.00 0.00 C HETATM 79 C CGU A 20 4.226 15.482 3.725 1.00 0.00 C HETATM 80 O CGU A 20 5.001 16.454 3.652 1.00 0.00 O HETATM 81 N CGU A 21 3.332 15.240 2.784 1.00 0.00 N HETATM 82 CA CGU A 21 3.194 16.104 1.610 1.00 0.00 C HETATM 83 C CGU A 21 1.951 15.758 0.824 1.00 0.00 C HETATM 84 O CGU A 21 1.013 15.130 1.336 1.00 0.00 O HETATM 0 H CGU A 21 2.633 14.521 2.973 1.00 0.00 H new ATOM 85 N LYS A 22 1.900 16.180 -0.428 1.00 0.00 N ATOM 86 CA LYS A 22 0.752 15.917 -1.292 1.00 0.00 C ATOM 87 C LYS A 22 1.123 15.057 -2.480 1.00 0.00 C ATOM 88 O LYS A 22 2.154 15.247 -3.136 1.00 0.00 O ATOM 0 H LYS A 22 2.646 16.712 -0.876 1.00 0.00 H new ATOM 89 N CYS A 23 0.270 14.096 -2.783 1.00 0.00 N ATOM 90 CA CYS A 23 0.420 13.264 -3.979 1.00 0.00 C ATOM 91 C CYS A 23 -0.918 13.059 -4.648 1.00 0.00 C ATOM 92 O CYS A 23 -1.769 13.963 -4.681 1.00 0.00 O ATOM 0 H CYS A 23 -0.545 13.865 -2.215 1.00 0.00 H new ATOM 93 N SER A 24 -1.139 11.887 -5.209 1.00 0.00 N ATOM 94 CA SER A 24 -2.440 11.517 -5.766 1.00 0.00 C ATOM 95 C SER A 24 -2.956 10.257 -5.112 1.00 0.00 C ATOM 96 O SER A 24 -2.208 9.506 -4.469 1.00 0.00 O ATOM 0 H SER A 24 -0.428 11.160 -5.295 1.00 0.00 H new ATOM 97 N PHE A 25 -4.239 9.996 -5.267 1.00 0.00 N ATOM 98 CA PHE A 25 -4.888 8.875 -4.590 1.00 0.00 C ATOM 99 C PHE A 25 -4.517 7.544 -5.200 1.00 0.00 C ATOM 100 O PHE A 25 -4.676 6.486 -4.561 1.00 0.00 O ATOM 0 H PHE A 25 -4.862 10.546 -5.859 1.00 0.00 H new HETATM 101 N CGU A 26 -4.042 7.556 -6.432 1.00 0.00 N HETATM 102 CA CGU A 26 -3.519 6.335 -7.048 1.00 0.00 C HETATM 103 C CGU A 26 -2.363 5.807 -6.227 1.00 0.00 C HETATM 104 O CGU A 26 -1.648 6.558 -5.555 1.00 0.00 O HETATM 105 N CGU A 27 -2.183 4.501 -6.248 1.00 0.00 N HETATM 106 CA CGU A 27 -1.222 3.789 -5.412 1.00 0.00 C HETATM 107 C CGU A 27 -1.777 3.477 -4.040 1.00 0.00 C HETATM 108 O CGU A 27 -1.364 2.475 -3.415 1.00 0.00 O ATOM 109 N ALA A 28 -2.659 4.308 -3.518 1.00 0.00 N ATOM 110 CA ALA A 28 -3.351 3.981 -2.265 1.00 0.00 C ATOM 111 C ALA A 28 -4.343 2.870 -2.508 1.00 0.00 C ATOM 112 O ALA A 28 -4.581 2.010 -1.653 1.00 0.00 O ATOM 0 H ALA A 28 -2.918 5.205 -3.928 1.00 0.00 H new ATOM 113 N ARG A 29 -4.984 2.899 -3.660 1.00 0.00 N ATOM 114 CA ARG A 29 -5.812 1.781 -4.103 1.00 0.00 C ATOM 115 C ARG A 29 -5.054 0.484 -4.279 1.00 0.00 C ATOM 116 O ARG A 29 -5.683 -0.593 -4.388 1.00 0.00 O ATOM 0 H ARG A 29 -4.951 3.683 -4.311 1.00 0.00 H new HETATM 117 N CGU A 30 -3.738 0.500 -4.299 1.00 0.00 N HETATM 118 CA CGU A 30 -2.939 -0.697 -4.561 1.00 0.00 C HETATM 119 C CGU A 30 -2.232 -1.192 -3.321 1.00 0.00 C HETATM 120 O CGU A 30 -1.792 -2.352 -3.249 1.00 0.00 O ATOM 121 N VAL A 31 -2.085 -0.336 -2.329 1.00 0.00 N ATOM 122 CA VAL A 31 -1.457 -0.710 -1.063 1.00 0.00 C ATOM 123 C VAL A 31 -2.483 -1.228 -0.084 1.00 0.00 C ATOM 124 O VAL A 31 -2.203 -2.115 0.738 1.00 0.00 O ATOM 0 H VAL A 31 -2.394 0.635 -2.370 1.00 0.00 H new ATOM 125 N PHE A 32 -3.684 -0.674 -0.132 1.00 0.00 N ATOM 126 CA PHE A 32 -4.792 -1.185 0.675 1.00 0.00 C ATOM 127 C PHE A 32 -5.536 -2.300 -0.026 1.00 0.00 C ATOM 128 O PHE A 32 -6.221 -3.115 0.619 1.00 0.00 O ATOM 0 H PHE A 32 -3.921 0.127 -0.718 1.00 0.00 H new HETATM 129 N CGU A 33 -5.420 -2.389 -1.336 1.00 0.00 N HETATM 130 CA CGU A 33 -5.995 -3.490 -2.108 1.00 0.00 C HETATM 131 C CGU A 33 -7.442 -3.786 -1.782 1.00 0.00 C HETATM 132 O CGU A 33 -7.878 -4.955 -1.850 1.00 0.00 O HETATM 0 HN2 CGU A 33 -4.449 -2.114 -1.485 1.00 0.00 H new ATOM 133 N ASN A 34 -8.216 -2.787 -1.409 1.00 0.00 N ATOM 134 CA ASN A 34 -9.654 -2.958 -1.201 1.00 0.00 C ATOM 135 C ASN A 34 -10.472 -1.772 -1.665 1.00 0.00 C ATOM 136 O ASN A 34 -11.710 -1.788 -1.567 1.00 0.00 O ATOM 0 H ASN A 34 -7.878 -1.839 -1.241 1.00 0.00 H new ATOM 137 N THR A 35 -9.842 -0.748 -2.206 1.00 0.00 N ATOM 138 CA THR A 35 -10.484 0.514 -2.577 1.00 0.00 C ATOM 139 C THR A 35 -11.285 1.111 -1.446 1.00 0.00 C ATOM 140 O THR A 35 -10.827 2.059 -0.772 1.00 0.00 O ATOM 0 H THR A 35 -8.842 -0.763 -2.408 1.00 0.00 H new HETATM 141 N CGU A 36 -12.506 0.661 -1.230 1.00 0.00 N HETATM 142 CA CGU A 36 -13.266 1.026 -0.029 1.00 0.00 C HETATM 143 C CGU A 36 -12.466 0.616 1.191 1.00 0.00 C HETATM 144 O CGU A 36 -12.658 -0.445 1.794 1.00 0.00 O ATOM 145 N ARG A 37 -11.556 1.474 1.588 1.00 0.00 N ATOM 146 CA ARG A 37 -10.434 1.261 2.493 1.00 0.00 C ATOM 147 C ARG A 37 -9.174 1.746 1.788 1.00 0.00 C ATOM 148 O ARG A 37 -8.465 0.977 1.135 1.00 0.00 O ATOM 0 H ARG A 37 -11.579 2.438 1.256 1.00 0.00 H new ATOM 149 N THR A 38 -8.900 3.024 1.902 1.00 0.00 N ATOM 150 CA THR A 38 -7.921 3.813 1.164 1.00 0.00 C ATOM 151 C THR A 38 -8.555 5.135 0.756 1.00 0.00 C ATOM 152 O THR A 38 -7.949 6.203 0.899 1.00 0.00 O ATOM 0 H THR A 38 -9.402 3.600 2.578 1.00 0.00 H new ATOM 153 N THR A 39 -9.755 5.078 0.211 1.00 0.00 N ATOM 154 CA THR A 39 -10.542 6.274 -0.070 1.00 0.00 C ATOM 155 C THR A 39 -11.026 6.914 1.212 1.00 0.00 C ATOM 156 O THR A 39 -10.789 8.095 1.490 1.00 0.00 O ATOM 0 H THR A 39 -10.215 4.206 -0.051 1.00 0.00 H new HETATM 157 N CGU A 40 -11.745 6.140 2.004 1.00 0.00 N HETATM 158 CA CGU A 40 -12.270 6.599 3.289 1.00 0.00 C HETATM 159 C CGU A 40 -11.235 7.283 4.152 1.00 0.00 C HETATM 160 O CGU A 40 -11.548 8.254 4.871 1.00 0.00 O HETATM 0 HN2 CGU A 40 -12.359 5.664 1.343 1.00 0.00 H new ATOM 161 N PHE A 41 -9.998 6.828 4.125 1.00 0.00 N ATOM 162 CA PHE A 41 -8.913 7.459 4.874 1.00 0.00 C ATOM 163 C PHE A 41 -8.387 8.666 4.132 1.00 0.00 C ATOM 164 O PHE A 41 -7.977 9.676 4.715 1.00 0.00 O ATOM 0 H PHE A 41 -9.710 6.012 3.586 1.00 0.00 H new ATOM 165 N TRP A 42 -8.405 8.582 2.813 1.00 0.00 N ATOM 166 CA TRP A 42 -8.041 9.702 1.949 1.00 0.00 C ATOM 167 C TRP A 42 -9.022 10.846 2.047 1.00 0.00 C ATOM 168 O TRP A 42 -8.734 11.979 1.619 1.00 0.00 O ATOM 0 H TRP A 42 -8.672 7.738 2.307 1.00 0.00 H new ATOM 169 N LYS A 43 -10.187 10.605 2.616 1.00 0.00 N ATOM 170 CA LYS A 43 -11.253 11.603 2.673 1.00 0.00 C ATOM 171 C LYS A 43 -10.969 12.626 3.748 1.00 0.00 C ATOM 172 O LYS A 43 -11.208 13.829 3.596 1.00 0.00 O ATOM 0 H LYS A 43 -10.427 9.715 3.053 1.00 0.00 H new ATOM 173 N GLN A 44 -10.433 12.155 4.860 1.00 0.00 N ATOM 174 CA GLN A 44 -9.998 13.029 5.946 1.00 0.00 C ATOM 175 C GLN A 44 -8.673 13.683 5.634 1.00 0.00 C ATOM 176 O GLN A 44 -8.388 14.811 6.062 1.00 0.00 O ATOM 0 H GLN A 44 -10.286 11.162 5.040 1.00 0.00 H new ATOM 177 N TYR A 45 -7.829 12.984 4.898 1.00 0.00 N ATOM 178 CA TYR A 45 -6.476 13.454 4.616 1.00 0.00 C ATOM 179 C TYR A 45 -6.496 14.764 3.865 1.00 0.00 C ATOM 180 O TYR A 45 -5.766 15.711 4.185 1.00 0.00 O ATOM 0 H TYR A 45 -8.055 12.081 4.480 1.00 0.00 H new ATOM 181 N VAL A 46 -7.345 14.844 2.859 1.00 0.00 N ATOM 182 CA VAL A 46 -7.441 16.052 2.024 1.00 0.00 C ATOM 183 C VAL A 46 -8.133 17.229 2.705 1.00 0.00 C ATOM 184 O VAL A 46 -8.126 18.365 2.226 1.00 0.00 O ATOM 0 H VAL A 46 -7.983 14.094 2.591 1.00 0.00 H new ATOM 185 N ASP A 47 -8.716 16.931 3.848 1.00 0.00 N ATOM 186 CA ASP A 47 -9.331 17.952 4.691 1.00 0.00 C ATOM 187 C ASP A 47 -8.304 18.605 5.586 1.00 0.00 C ATOM 188 O ASP A 47 -7.698 17.961 6.498 1.00 0.00 O ATOM 189 OXT ASP A 47 -8.083 19.837 5.372 1.00 0.00 O ATOM 0 H ASP A 47 -8.780 15.984 4.222 1.00 0.00 H new TER 190 ASP A 47