USER MOD reduce.3.24.130724 H: found=0, std=0, add=48, 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 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 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+ 172:sc= -0.0557 (180deg=-0.139) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 9.926 -15.318 -6.378 1.00 0.00 N ATOM 2 CA TYR A 1 10.981 -14.828 -5.495 1.00 0.00 C ATOM 3 C TYR A 1 11.405 -15.856 -4.471 1.00 0.00 C ATOM 4 O TYR A 1 12.018 -15.521 -3.443 1.00 0.00 O ATOM 0 H1 TYR A 1 9.578 -14.537 -6.970 1.00 0.00 H new ATOM 0 H2 TYR A 1 10.305 -16.071 -6.987 1.00 0.00 H new ATOM 0 H3 TYR A 1 9.143 -15.696 -5.807 1.00 0.00 H new ATOM 5 N ASN A 2 11.111 -17.117 -4.722 1.00 0.00 N ATOM 6 CA ASN A 2 11.449 -18.197 -3.797 1.00 0.00 C ATOM 7 C ASN A 2 10.617 -18.125 -2.536 1.00 0.00 C ATOM 8 O ASN A 2 10.628 -17.125 -1.811 1.00 0.00 O ATOM 0 H ASN A 2 10.633 -17.428 -5.568 1.00 0.00 H new ATOM 9 N SER A 3 9.899 -19.192 -2.243 1.00 0.00 N ATOM 10 CA SER A 3 9.111 -19.363 -1.023 1.00 0.00 C ATOM 11 C SER A 3 8.352 -18.116 -0.631 1.00 0.00 C ATOM 12 O SER A 3 7.209 -17.884 -1.042 1.00 0.00 O ATOM 0 H SER A 3 9.842 -19.997 -2.867 1.00 0.00 H new ATOM 13 N GLY A 4 8.983 -17.291 0.184 1.00 0.00 N ATOM 14 CA GLY A 4 8.338 -16.112 0.753 1.00 0.00 C ATOM 15 C GLY A 4 8.835 -15.844 2.155 1.00 0.00 C ATOM 16 O GLY A 4 8.180 -16.160 3.154 1.00 0.00 O ATOM 0 H GLY A 4 9.954 -17.415 0.472 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.535 -15.245 0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.258 -16.256 0.768 1.00 0.00 H new ATOM 17 N LYS A 5 10.016 -15.260 2.247 1.00 0.00 N ATOM 18 CA LYS A 5 10.660 -15.007 3.532 1.00 0.00 C ATOM 19 C LYS A 5 11.384 -13.681 3.520 1.00 0.00 C ATOM 20 O LYS A 5 12.516 -13.549 4.001 1.00 0.00 O ATOM 0 H LYS A 5 10.557 -14.948 1.441 1.00 0.00 H new ATOM 21 N LEU A 6 10.734 -12.670 2.971 1.00 0.00 N ATOM 22 CA LEU A 6 11.360 -11.363 2.786 1.00 0.00 C ATOM 23 C LEU A 6 11.159 -10.487 4.000 1.00 0.00 C ATOM 24 O LEU A 6 12.049 -10.344 4.851 1.00 0.00 O ATOM 0 H LEU A 6 9.770 -12.725 2.643 1.00 0.00 H new HETATM 25 N CGU A 7 9.980 -9.906 4.121 1.00 0.00 N HETATM 26 CA CGU A 7 9.692 -8.935 5.173 1.00 0.00 C HETATM 27 C CGU A 7 10.664 -7.779 5.135 1.00 0.00 C HETATM 28 O CGU A 7 11.637 -7.756 4.373 1.00 0.00 O HETATM 29 N CGU A 8 10.400 -6.777 5.955 1.00 0.00 N HETATM 30 CA CGU A 8 11.174 -5.539 5.966 1.00 0.00 C HETATM 31 C CGU A 8 11.438 -5.009 4.578 1.00 0.00 C HETATM 32 O CGU A 8 12.400 -4.250 4.351 1.00 0.00 O HETATM 0 HN2 CGU A 8 10.157 -7.234 6.834 1.00 0.00 H new ATOM 33 N PHE A 9 10.608 -5.371 3.617 1.00 0.00 N ATOM 34 CA PHE A 9 10.841 -5.021 2.219 1.00 0.00 C ATOM 35 C PHE A 9 9.620 -5.274 1.368 1.00 0.00 C ATOM 36 O PHE A 9 9.707 -5.441 0.141 1.00 0.00 O ATOM 0 H PHE A 9 9.758 -5.912 3.777 1.00 0.00 H new ATOM 37 N VAL A 10 8.457 -5.296 1.987 1.00 0.00 N ATOM 38 CA VAL A 10 7.208 -5.652 1.301 1.00 0.00 C ATOM 39 C VAL A 10 6.492 -4.390 0.876 1.00 0.00 C ATOM 40 O VAL A 10 7.134 -3.397 0.483 1.00 0.00 O ATOM 0 H VAL A 10 8.339 -5.071 2.975 1.00 0.00 H new ATOM 41 N GLN A 11 5.176 -4.369 0.949 1.00 0.00 N ATOM 42 CA GLN A 11 4.390 -3.188 0.603 1.00 0.00 C ATOM 43 C GLN A 11 3.616 -2.673 1.796 1.00 0.00 C ATOM 44 O GLN A 11 2.695 -3.323 2.304 1.00 0.00 O ATOM 0 H GLN A 11 4.616 -5.167 1.249 1.00 0.00 H new ATOM 45 N GLY A 12 3.991 -1.497 2.274 1.00 0.00 N ATOM 46 CA GLY A 12 3.255 -0.839 3.350 1.00 0.00 C ATOM 47 C GLY A 12 3.911 0.470 3.728 1.00 0.00 C ATOM 48 O GLY A 12 4.186 0.760 4.897 1.00 0.00 O ATOM 0 H GLY A 12 4.800 -0.976 1.936 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.227 -0.658 3.036 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.212 -1.494 4.220 1.00 0.00 H new ATOM 49 N ASN A 13 4.183 1.285 2.727 1.00 0.00 N ATOM 50 CA ASN A 13 4.916 2.536 2.907 1.00 0.00 C ATOM 51 C ASN A 13 4.060 3.717 2.513 1.00 0.00 C ATOM 52 O ASN A 13 3.729 3.930 1.341 1.00 0.00 O ATOM 0 H ASN A 13 3.904 1.104 1.763 1.00 0.00 H new ATOM 53 N LEU A 14 3.674 4.504 3.502 1.00 0.00 N ATOM 54 CA LEU A 14 2.751 5.620 3.298 1.00 0.00 C ATOM 55 C LEU A 14 3.398 6.921 3.714 1.00 0.00 C ATOM 56 O LEU A 14 3.490 7.881 2.938 1.00 0.00 O ATOM 0 H LEU A 14 3.987 4.393 4.467 1.00 0.00 H new HETATM 57 N CGU A 15 3.840 6.979 4.958 1.00 0.00 N HETATM 58 CA CGU A 15 4.621 8.119 5.435 1.00 0.00 C HETATM 59 C CGU A 15 5.748 8.420 4.472 1.00 0.00 C HETATM 60 O CGU A 15 6.231 9.551 4.347 1.00 0.00 O HETATM 0 HN2 CGU A 15 3.040 6.648 5.497 1.00 0.00 H new ATOM 61 N ARG A 16 6.196 7.389 3.780 1.00 0.00 N ATOM 62 CA ARG A 16 7.194 7.530 2.722 1.00 0.00 C ATOM 63 C ARG A 16 6.594 7.230 1.365 1.00 0.00 C ATOM 64 O ARG A 16 6.663 6.105 0.861 1.00 0.00 O ATOM 0 H ARG A 16 5.883 6.430 3.931 1.00 0.00 H new HETATM 65 N CGU A 17 6.014 8.239 0.742 1.00 0.00 N HETATM 66 CA CGU A 17 5.403 8.177 -0.590 1.00 0.00 C HETATM 67 C CGU A 17 4.325 9.219 -0.764 1.00 0.00 C HETATM 68 O CGU A 17 4.482 10.194 -1.524 1.00 0.00 O HETATM 0 H CGU A 17 5.694 8.933 1.418 1.00 0.00 H new ATOM 69 N CYS A 18 3.203 9.074 -0.057 1.00 0.00 N ATOM 70 CA CYS A 18 2.047 9.957 -0.271 1.00 0.00 C ATOM 71 C CYS A 18 1.839 10.852 0.933 1.00 0.00 C ATOM 72 O CYS A 18 0.716 11.084 1.402 1.00 0.00 O ATOM 0 H CYS A 18 3.067 8.363 0.662 1.00 0.00 H new ATOM 73 N MET A 19 2.927 11.388 1.447 1.00 0.00 N ATOM 74 CA MET A 19 2.876 12.399 2.506 1.00 0.00 C ATOM 75 C MET A 19 3.979 13.406 2.281 1.00 0.00 C ATOM 76 O MET A 19 4.468 13.591 1.152 1.00 0.00 O ATOM 0 H MET A 19 3.872 11.143 1.150 1.00 0.00 H new HETATM 77 N CGU A 20 4.428 14.069 3.325 1.00 0.00 N HETATM 78 CA CGU A 20 5.380 15.179 3.246 1.00 0.00 C HETATM 79 C CGU A 20 5.116 16.171 2.130 1.00 0.00 C HETATM 80 O CGU A 20 6.028 16.935 1.751 1.00 0.00 O HETATM 0 HN2 CGU A 20 4.534 13.357 4.048 1.00 0.00 H new HETATM 81 N CGU A 21 3.921 16.194 1.577 1.00 0.00 N HETATM 82 CA CGU A 21 3.602 17.109 0.478 1.00 0.00 C HETATM 83 C CGU A 21 2.172 16.912 0.033 1.00 0.00 C HETATM 84 O CGU A 21 1.367 16.227 0.683 1.00 0.00 O HETATM 0 H CGU A 21 3.212 15.550 1.926 1.00 0.00 H new ATOM 85 N LYS A 22 1.812 17.524 -1.081 1.00 0.00 N ATOM 86 CA LYS A 22 0.501 17.322 -1.692 1.00 0.00 C ATOM 87 C LYS A 22 0.564 16.296 -2.798 1.00 0.00 C ATOM 88 O LYS A 22 1.015 16.575 -3.919 1.00 0.00 O ATOM 0 H LYS A 22 2.413 18.173 -1.589 1.00 0.00 H new ATOM 89 N CYS A 23 0.100 15.089 -2.515 1.00 0.00 N ATOM 90 CA CYS A 23 0.061 14.022 -3.515 1.00 0.00 C ATOM 91 C CYS A 23 -1.363 13.708 -3.904 1.00 0.00 C ATOM 92 O CYS A 23 -2.257 14.573 -3.821 1.00 0.00 O ATOM 0 H CYS A 23 -0.257 14.819 -1.599 1.00 0.00 H new ATOM 93 N SER A 24 -1.629 12.486 -4.319 1.00 0.00 N ATOM 94 CA SER A 24 -2.937 12.116 -4.859 1.00 0.00 C ATOM 95 C SER A 24 -3.396 10.768 -4.354 1.00 0.00 C ATOM 96 O SER A 24 -2.612 9.935 -3.884 1.00 0.00 O ATOM 0 H SER A 24 -0.955 11.721 -4.295 1.00 0.00 H new ATOM 97 N PHE A 25 -4.692 10.523 -4.458 1.00 0.00 N ATOM 98 CA PHE A 25 -5.286 9.247 -4.065 1.00 0.00 C ATOM 99 C PHE A 25 -4.867 8.101 -4.959 1.00 0.00 C ATOM 100 O PHE A 25 -4.991 6.921 -4.589 1.00 0.00 O ATOM 0 H PHE A 25 -5.365 11.200 -4.817 1.00 0.00 H new HETATM 101 N CGU A 26 -4.388 8.404 -6.149 1.00 0.00 N HETATM 102 CA CGU A 26 -4.075 7.390 -7.154 1.00 0.00 C HETATM 103 C CGU A 26 -3.224 6.265 -6.614 1.00 0.00 C HETATM 104 O CGU A 26 -3.637 5.098 -6.560 1.00 0.00 O HETATM 105 N CGU A 27 -2.016 6.592 -6.189 1.00 0.00 N HETATM 106 CA CGU A 27 -1.033 5.582 -5.806 1.00 0.00 C HETATM 107 C CGU A 27 -1.390 4.816 -4.551 1.00 0.00 C HETATM 108 O CGU A 27 -0.725 3.804 -4.237 1.00 0.00 O ATOM 109 N ALA A 28 -2.384 5.259 -3.804 1.00 0.00 N ATOM 110 CA ALA A 28 -2.755 4.580 -2.560 1.00 0.00 C ATOM 111 C ALA A 28 -3.430 3.261 -2.853 1.00 0.00 C ATOM 112 O ALA A 28 -3.424 2.331 -2.039 1.00 0.00 O ATOM 0 H ALA A 28 -2.949 6.078 -4.027 1.00 0.00 H new ATOM 113 N ARG A 29 -4.056 3.173 -4.008 1.00 0.00 N ATOM 114 CA ARG A 29 -4.612 1.911 -4.488 1.00 0.00 C ATOM 115 C ARG A 29 -3.649 0.757 -4.349 1.00 0.00 C ATOM 116 O ARG A 29 -4.070 -0.400 -4.132 1.00 0.00 O ATOM 0 H ARG A 29 -4.196 3.961 -4.640 1.00 0.00 H new HETATM 117 N CGU A 30 -2.359 0.994 -4.477 1.00 0.00 N HETATM 118 CA CGU A 30 -1.364 -0.080 -4.518 1.00 0.00 C HETATM 119 C CGU A 30 -1.018 -0.619 -3.150 1.00 0.00 C HETATM 120 O CGU A 30 -0.585 -1.780 -3.015 1.00 0.00 O ATOM 121 N VAL A 31 -1.178 0.188 -2.117 1.00 0.00 N ATOM 122 CA VAL A 31 -0.982 -0.283 -0.743 1.00 0.00 C ATOM 123 C VAL A 31 -2.183 -1.078 -0.288 1.00 0.00 C ATOM 124 O VAL A 31 -2.069 -2.201 0.219 1.00 0.00 O ATOM 0 H VAL A 31 -1.442 1.170 -2.194 1.00 0.00 H new ATOM 125 N PHE A 32 -3.360 -0.508 -0.467 1.00 0.00 N ATOM 126 CA PHE A 32 -4.609 -1.213 -0.194 1.00 0.00 C ATOM 127 C PHE A 32 -5.395 -1.442 -1.464 1.00 0.00 C ATOM 128 O PHE A 32 -6.159 -0.580 -1.920 1.00 0.00 O ATOM 0 H PHE A 32 -3.483 0.447 -0.802 1.00 0.00 H new HETATM 129 N CGU A 33 -5.195 -2.598 -2.075 1.00 0.00 N HETATM 130 CA CGU A 33 -6.006 -3.001 -3.224 1.00 0.00 C HETATM 131 C CGU A 33 -7.474 -2.775 -2.938 1.00 0.00 C HETATM 132 O CGU A 33 -8.216 -2.201 -3.743 1.00 0.00 O HETATM 0 HN2 CGU A 33 -4.180 -2.689 -2.110 1.00 0.00 H new ATOM 133 N ASN A 34 -7.917 -3.248 -1.787 1.00 0.00 N ATOM 134 CA ASN A 34 -9.266 -2.976 -1.300 1.00 0.00 C ATOM 135 C ASN A 34 -9.616 -1.516 -1.467 1.00 0.00 C ATOM 136 O ASN A 34 -9.149 -0.644 -0.722 1.00 0.00 O ATOM 0 H ASN A 34 -7.358 -3.829 -1.163 1.00 0.00 H new ATOM 137 N THR A 35 -10.460 -1.229 -2.443 1.00 0.00 N ATOM 138 CA THR A 35 -10.784 0.153 -2.789 1.00 0.00 C ATOM 139 C THR A 35 -11.622 0.801 -1.714 1.00 0.00 C ATOM 140 O THR A 35 -11.489 1.997 -1.416 1.00 0.00 O ATOM 0 H THR A 35 -10.935 -1.930 -3.012 1.00 0.00 H new HETATM 141 N CGU A 36 -12.488 0.021 -1.101 1.00 0.00 N HETATM 142 CA CGU A 36 -13.252 0.485 0.062 1.00 0.00 C HETATM 143 C CGU A 36 -12.358 0.323 1.286 1.00 0.00 C HETATM 144 O CGU A 36 -12.294 -0.717 1.950 1.00 0.00 O ATOM 145 N ARG A 37 -11.610 1.370 1.569 1.00 0.00 N ATOM 146 CA ARG A 37 -10.526 1.394 2.549 1.00 0.00 C ATOM 147 C ARG A 37 -9.575 2.525 2.201 1.00 0.00 C ATOM 148 O ARG A 37 -9.391 3.497 2.939 1.00 0.00 O ATOM 0 H ARG A 37 -11.741 2.269 1.106 1.00 0.00 H new ATOM 149 N THR A 38 -8.947 2.392 1.049 1.00 0.00 N ATOM 150 CA THR A 38 -8.203 3.480 0.428 1.00 0.00 C ATOM 151 C THR A 38 -8.959 4.787 0.504 1.00 0.00 C ATOM 152 O THR A 38 -8.359 5.873 0.600 1.00 0.00 O ATOM 0 H THR A 38 -8.936 1.525 0.512 1.00 0.00 H new ATOM 153 N THR A 39 -10.277 4.733 0.483 1.00 0.00 N ATOM 154 CA THR A 39 -11.115 5.929 0.430 1.00 0.00 C ATOM 155 C THR A 39 -11.361 6.481 1.815 1.00 0.00 C ATOM 156 O THR A 39 -10.824 7.528 2.196 1.00 0.00 O ATOM 0 H THR A 39 -10.804 3.860 0.502 1.00 0.00 H new HETATM 157 N CGU A 40 -12.205 5.807 2.577 1.00 0.00 N HETATM 158 CA CGU A 40 -12.599 6.289 3.901 1.00 0.00 C HETATM 159 C CGU A 40 -11.430 6.700 4.774 1.00 0.00 C HETATM 160 O CGU A 40 -11.607 7.476 5.736 1.00 0.00 O HETATM 0 HN2 CGU A 40 -12.917 5.505 1.911 1.00 0.00 H new ATOM 161 N PHE A 41 -10.231 6.235 4.484 1.00 0.00 N ATOM 162 CA PHE A 41 -9.031 6.675 5.192 1.00 0.00 C ATOM 163 C PHE A 41 -8.495 7.956 4.590 1.00 0.00 C ATOM 164 O PHE A 41 -8.164 8.927 5.281 1.00 0.00 O ATOM 0 H PHE A 41 -10.055 5.544 3.755 1.00 0.00 H new ATOM 165 N TRP A 42 -8.417 7.981 3.270 1.00 0.00 N ATOM 166 CA TRP A 42 -7.976 9.161 2.532 1.00 0.00 C ATOM 167 C TRP A 42 -8.943 10.318 2.628 1.00 0.00 C ATOM 168 O TRP A 42 -8.630 11.448 2.213 1.00 0.00 O ATOM 0 H TRP A 42 -8.657 7.187 2.677 1.00 0.00 H new ATOM 169 N LYS A 43 -10.121 10.091 3.173 1.00 0.00 N ATOM 170 CA LYS A 43 -11.177 11.102 3.211 1.00 0.00 C ATOM 171 C LYS A 43 -10.869 12.153 4.253 1.00 0.00 C ATOM 172 O LYS A 43 -11.278 13.315 4.151 1.00 0.00 O ATOM 0 H LYS A 43 -10.381 9.204 3.604 1.00 0.00 H new ATOM 173 N GLN A 44 -10.125 11.759 5.271 1.00 0.00 N ATOM 174 CA GLN A 44 -9.632 12.692 6.279 1.00 0.00 C ATOM 175 C GLN A 44 -8.457 13.485 5.752 1.00 0.00 C ATOM 176 O GLN A 44 -8.276 14.670 6.057 1.00 0.00 O ATOM 0 H GLN A 44 -9.845 10.791 5.426 1.00 0.00 H new ATOM 177 N TYR A 45 -7.626 12.832 4.961 1.00 0.00 N ATOM 178 CA TYR A 45 -6.409 13.445 4.435 1.00 0.00 C ATOM 179 C TYR A 45 -6.735 14.613 3.534 1.00 0.00 C ATOM 180 O TYR A 45 -6.026 15.626 3.497 1.00 0.00 O ATOM 0 H TYR A 45 -7.769 11.867 4.663 1.00 0.00 H new ATOM 181 N VAL A 46 -7.826 14.493 2.799 1.00 0.00 N ATOM 182 CA VAL A 46 -8.198 15.514 1.807 1.00 0.00 C ATOM 183 C VAL A 46 -8.613 16.852 2.413 1.00 0.00 C ATOM 184 O VAL A 46 -8.769 17.866 1.729 1.00 0.00 O ATOM 0 H VAL A 46 -8.474 13.707 2.861 1.00 0.00 H new ATOM 185 N ASP A 47 -8.769 16.835 3.720 1.00 0.00 N ATOM 186 CA ASP A 47 -9.054 18.045 4.483 1.00 0.00 C ATOM 187 C ASP A 47 -10.434 18.572 4.170 1.00 0.00 C ATOM 188 O ASP A 47 -11.106 19.246 5.012 1.00 0.00 O ATOM 189 OXT ASP A 47 -10.885 18.305 3.012 1.00 0.00 O ATOM 0 H ASP A 47 -8.703 15.989 4.287 1.00 0.00 H new TER 190 ASP A 47