USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 95 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 Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 14.170 0.223 10.584 1.00 0.00 N ATOM 23 CA LEU A 2 15.085 -0.770 11.128 1.00 0.00 C ATOM 24 C LEU A 2 16.256 -0.973 10.191 1.00 0.00 C ATOM 25 O LEU A 2 17.413 -1.065 10.623 1.00 0.00 O ATOM 26 CB LEU A 2 14.366 -2.113 11.392 1.00 0.00 C ATOM 27 CG LEU A 2 13.435 -2.093 12.633 1.00 0.00 C ATOM 28 CD1 LEU A 2 12.042 -1.521 12.352 1.00 0.00 C ATOM 29 CD2 LEU A 2 13.284 -3.506 13.223 1.00 0.00 C ATOM 0 HA LEU A 2 15.456 -0.398 12.083 1.00 0.00 H new ATOM 0 HB2 LEU A 2 13.778 -2.378 10.513 1.00 0.00 H new ATOM 0 HB3 LEU A 2 15.114 -2.895 11.523 1.00 0.00 H new ATOM 0 HG LEU A 2 13.920 -1.428 13.348 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.450 -1.540 13.267 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.135 -0.493 12.001 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.549 -2.122 11.588 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.627 -3.469 14.092 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.855 -4.170 12.472 1.00 0.00 H new ATOM 0 HD23 LEU A 2 14.262 -3.881 13.523 1.00 0.00 H new ATOM 41 N GLY A 3 16.018 -0.966 8.859 1.00 0.00 N ATOM 42 CA GLY A 3 17.059 -1.191 7.861 1.00 0.00 C ATOM 43 C GLY A 3 18.109 -0.101 7.784 1.00 0.00 C ATOM 44 O GLY A 3 19.235 -0.337 7.358 1.00 0.00 O ATOM 0 H GLY A 3 15.094 -0.803 8.458 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.553 -2.138 8.078 1.00 0.00 H new ATOM 0 HA3 GLY A 3 16.589 -1.294 6.883 1.00 0.00 H new ATOM 48 N THR A 4 17.772 1.122 8.223 1.00 0.00 N ATOM 49 CA THR A 4 18.701 2.252 8.234 1.00 0.00 C ATOM 50 C THR A 4 19.844 2.088 9.207 1.00 0.00 C ATOM 51 O THR A 4 21.016 2.234 8.845 1.00 0.00 O ATOM 52 CB THR A 4 18.005 3.551 8.598 1.00 0.00 C ATOM 53 OG1 THR A 4 16.760 3.658 7.925 1.00 0.00 O ATOM 54 CG2 THR A 4 18.846 4.773 8.206 1.00 0.00 C ATOM 0 H THR A 4 16.844 1.351 8.580 1.00 0.00 H new ATOM 0 HA THR A 4 19.092 2.281 7.217 1.00 0.00 H new ATOM 0 HB THR A 4 17.861 3.533 9.678 1.00 0.00 H new ATOM 0 HG1 THR A 4 16.325 4.500 8.173 1.00 0.00 H new ATOM 0 HG21 THR A 4 18.315 5.684 8.482 1.00 0.00 H new ATOM 0 HG22 THR A 4 19.803 4.738 8.727 1.00 0.00 H new ATOM 0 HG23 THR A 4 19.018 4.766 7.130 1.00 0.00 H new ATOM 62 N ILE A 5 19.546 1.745 10.480 1.00 0.00 N ATOM 63 CA ILE A 5 20.528 1.621 11.541 1.00 0.00 C ATOM 64 C ILE A 5 21.313 0.325 11.357 1.00 0.00 C ATOM 65 O ILE A 5 22.522 0.270 11.559 1.00 0.00 O ATOM 66 CB ILE A 5 19.875 1.726 12.923 1.00 0.00 C ATOM 67 CG1 ILE A 5 18.961 2.979 13.046 1.00 0.00 C ATOM 68 CG2 ILE A 5 20.964 1.783 14.022 1.00 0.00 C ATOM 69 CD1 ILE A 5 17.824 2.783 14.059 1.00 0.00 C ATOM 0 H ILE A 5 18.594 1.546 10.788 1.00 0.00 H new ATOM 0 HA ILE A 5 21.231 2.452 11.481 1.00 0.00 H new ATOM 0 HB ILE A 5 19.254 0.840 13.053 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.564 3.836 13.344 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.537 3.212 12.069 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.490 1.858 15.001 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.570 0.878 13.981 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.600 2.653 13.860 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.218 3.688 14.105 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.201 1.944 13.749 1.00 0.00 H new ATOM 0 HD13 ILE A 5 18.245 2.578 15.043 1.00 0.00 H new ATOM 81 N LEU A 6 20.638 -0.739 10.878 1.00 0.00 N ATOM 82 CA LEU A 6 21.254 -1.980 10.452 1.00 0.00 C ATOM 83 C LEU A 6 22.233 -1.838 9.289 1.00 0.00 C ATOM 84 O LEU A 6 23.270 -2.498 9.278 1.00 0.00 O ATOM 85 CB LEU A 6 20.167 -3.026 10.108 1.00 0.00 C ATOM 86 CG LEU A 6 19.877 -4.001 11.271 1.00 0.00 C ATOM 87 CD1 LEU A 6 18.442 -4.526 11.216 1.00 0.00 C ATOM 88 CD2 LEU A 6 20.878 -5.161 11.287 1.00 0.00 C ATOM 0 H LEU A 6 19.623 -0.744 10.780 1.00 0.00 H new ATOM 0 HA LEU A 6 21.851 -2.316 11.300 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.246 -2.509 9.836 1.00 0.00 H new ATOM 0 HB3 LEU A 6 20.483 -3.596 9.234 1.00 0.00 H new ATOM 0 HG LEU A 6 19.993 -3.441 12.199 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.272 -5.209 12.048 1.00 0.00 H new ATOM 0 HD12 LEU A 6 17.746 -3.690 11.285 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.283 -5.054 10.276 1.00 0.00 H new ATOM 0 HD21 LEU A 6 20.647 -5.829 12.117 1.00 0.00 H new ATOM 0 HD22 LEU A 6 20.812 -5.711 10.349 1.00 0.00 H new ATOM 0 HD23 LEU A 6 21.888 -4.769 11.407 1.00 0.00 H new ATOM 100 N GLY A 7 21.934 -1.016 8.263 1.00 0.00 N ATOM 101 CA GLY A 7 22.823 -0.845 7.118 1.00 0.00 C ATOM 102 C GLY A 7 24.072 -0.058 7.408 1.00 0.00 C ATOM 103 O GLY A 7 25.150 -0.385 6.933 1.00 0.00 O ATOM 0 H GLY A 7 21.079 -0.463 8.213 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.107 -1.829 6.745 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.273 -0.348 6.319 1.00 0.00 H new ATOM 107 N LEU A 8 23.954 0.984 8.251 1.00 0.00 N ATOM 108 CA LEU A 8 25.062 1.841 8.648 1.00 0.00 C ATOM 109 C LEU A 8 26.163 1.123 9.389 1.00 0.00 C ATOM 110 O LEU A 8 27.342 1.402 9.205 1.00 0.00 O ATOM 111 CB LEU A 8 24.533 2.990 9.536 1.00 0.00 C ATOM 112 CG LEU A 8 23.710 4.009 8.732 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.803 4.805 9.692 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.628 4.906 7.887 1.00 0.00 C ATOM 0 H LEU A 8 23.066 1.250 8.677 1.00 0.00 H new ATOM 0 HA LEU A 8 25.498 2.216 7.722 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.917 2.576 10.335 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.373 3.497 10.011 1.00 0.00 H new ATOM 0 HG LEU A 8 23.063 3.490 8.025 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.218 5.529 9.124 1.00 0.00 H new ATOM 0 HD12 LEU A 8 22.130 4.120 10.209 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.418 5.330 10.423 1.00 0.00 H new ATOM 0 HD21 LEU A 8 24.024 5.619 7.326 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.312 5.446 8.542 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.200 4.290 7.193 1.00 0.00 H new ATOM 126 N LEU A 9 25.795 0.152 10.231 1.00 0.00 N ATOM 127 CA LEU A 9 26.735 -0.576 11.061 1.00 0.00 C ATOM 128 C LEU A 9 27.572 -1.599 10.294 1.00 0.00 C ATOM 129 O LEU A 9 28.583 -2.092 10.770 1.00 0.00 O ATOM 130 CB LEU A 9 25.922 -1.277 12.164 1.00 0.00 C ATOM 131 CG LEU A 9 26.692 -1.439 13.484 1.00 0.00 C ATOM 132 CD1 LEU A 9 26.732 -0.107 14.244 1.00 0.00 C ATOM 133 CD2 LEU A 9 26.075 -2.542 14.345 1.00 0.00 C ATOM 0 H LEU A 9 24.827 -0.146 10.350 1.00 0.00 H new ATOM 0 HA LEU A 9 27.453 0.135 11.469 1.00 0.00 H new ATOM 0 HB2 LEU A 9 25.012 -0.707 12.351 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.615 -2.261 11.809 1.00 0.00 H new ATOM 0 HG LEU A 9 27.716 -1.733 13.252 1.00 0.00 H new ATOM 0 HD11 LEU A 9 27.281 -0.237 15.177 1.00 0.00 H new ATOM 0 HD12 LEU A 9 27.229 0.646 13.632 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.715 0.217 14.463 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.638 -2.637 15.273 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.039 -2.289 14.573 1.00 0.00 H new ATOM 0 HD23 LEU A 9 26.107 -3.487 13.803 1.00 0.00 H new ATOM 145 N LYS A 10 27.146 -1.933 9.065 1.00 0.00 N ATOM 146 CA LYS A 10 27.774 -2.969 8.256 1.00 0.00 C ATOM 147 C LYS A 10 28.688 -2.406 7.186 1.00 0.00 C ATOM 148 O LYS A 10 29.253 -3.163 6.402 1.00 0.00 O ATOM 149 CB LYS A 10 26.658 -3.761 7.528 1.00 0.00 C ATOM 150 CG LYS A 10 25.738 -4.536 8.472 1.00 0.00 C ATOM 151 CD LYS A 10 24.540 -5.100 7.689 1.00 0.00 C ATOM 152 CE LYS A 10 23.468 -5.677 8.598 1.00 0.00 C ATOM 153 NZ LYS A 10 22.401 -6.260 7.768 1.00 0.00 N ATOM 0 H LYS A 10 26.351 -1.484 8.610 1.00 0.00 H new ATOM 0 HA LYS A 10 28.368 -3.588 8.928 1.00 0.00 H new ATOM 0 HB2 LYS A 10 26.058 -3.068 6.939 1.00 0.00 H new ATOM 0 HB3 LYS A 10 27.118 -4.459 6.828 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.289 -5.348 8.945 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.387 -3.882 9.270 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.106 -4.309 7.077 1.00 0.00 H new ATOM 0 HD3 LYS A 10 24.889 -5.875 7.007 1.00 0.00 H new ATOM 0 HE2 LYS A 10 23.897 -6.438 9.250 1.00 0.00 H new ATOM 0 HE3 LYS A 10 23.061 -4.898 9.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 21.662 -6.658 8.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 21.988 -5.521 7.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 22.798 -7.014 7.171 1.00 0.00 H new ATOM 167 N GLY A 11 28.845 -1.066 7.107 1.00 0.00 N ATOM 168 CA GLY A 11 29.678 -0.403 6.114 1.00 0.00 C ATOM 169 C GLY A 11 30.865 0.308 6.704 1.00 0.00 C ATOM 170 O GLY A 11 31.432 1.184 6.066 1.00 0.00 O ATOM 0 H GLY A 11 28.385 -0.418 7.746 1.00 0.00 H new ATOM 0 HA2 GLY A 11 30.029 -1.142 5.394 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.071 0.316 5.564 1.00 0.00 H new ATOM 174 N LEU A 12 31.197 0.001 7.962 1.00 0.00 N ATOM 175 CA LEU A 12 32.143 0.752 8.749 1.00 0.00 C ATOM 176 C LEU A 12 33.438 -0.020 9.093 1.00 0.00 C ATOM 177 O LEU A 12 33.794 -1.046 8.461 1.00 0.00 O ATOM 178 CB LEU A 12 31.446 1.226 10.056 1.00 0.00 C ATOM 179 CG LEU A 12 30.495 2.444 9.888 1.00 0.00 C ATOM 180 CD1 LEU A 12 29.801 2.738 11.218 1.00 0.00 C ATOM 181 CD2 LEU A 12 31.207 3.703 9.375 1.00 0.00 C ATOM 0 H LEU A 12 30.800 -0.796 8.460 1.00 0.00 H new ATOM 0 HA LEU A 12 32.459 1.598 8.138 1.00 0.00 H new ATOM 0 HB2 LEU A 12 30.876 0.393 10.469 1.00 0.00 H new ATOM 0 HB3 LEU A 12 32.213 1.481 10.787 1.00 0.00 H new ATOM 0 HG LEU A 12 29.761 2.174 9.128 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.134 3.592 11.100 1.00 0.00 H new ATOM 0 HD12 LEU A 12 29.223 1.867 11.527 1.00 0.00 H new ATOM 0 HD13 LEU A 12 30.550 2.965 11.977 1.00 0.00 H new ATOM 0 HD21 LEU A 12 30.486 4.515 9.280 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.988 3.991 10.078 1.00 0.00 H new ATOM 0 HD23 LEU A 12 31.653 3.498 8.402 1.00 0.00 H new