USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 85 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 Set 1.1: A 3 ASN : amide:sc= 1.05 X(o=2,f=1.6) USER MOD Set 1.2: A 5 SER OG : rot 107:sc= 0.26 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.704 USER MOD Single : A 7 CYS SG : rot 68:sc= 0.39 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 68:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.541 25.301 27.020 1.00 0.00 N ATOM 23 CA ASN A 3 47.248 24.151 26.447 1.00 0.00 C ATOM 24 C ASN A 3 46.420 23.559 25.301 1.00 0.00 C ATOM 25 O ASN A 3 45.362 22.981 25.546 1.00 0.00 O ATOM 26 CB ASN A 3 47.573 23.093 27.526 1.00 0.00 C ATOM 27 CG ASN A 3 48.256 21.907 26.859 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.125 22.064 26.018 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.828 20.698 27.122 1.00 0.00 N ATOM 0 HA ASN A 3 48.204 24.488 26.046 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.221 23.521 28.291 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.660 22.771 28.026 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.221 19.899 26.625 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.101 20.556 27.824 1.00 0.00 H new ATOM 36 N LEU A 4 46.895 23.709 24.061 1.00 0.00 N ATOM 37 CA LEU A 4 46.221 23.267 22.829 1.00 0.00 C ATOM 38 C LEU A 4 45.663 21.830 22.873 1.00 0.00 C ATOM 39 O LEU A 4 44.486 21.653 22.575 1.00 0.00 O ATOM 40 CB LEU A 4 47.141 23.485 21.616 1.00 0.00 C ATOM 41 CG LEU A 4 47.626 24.932 21.403 1.00 0.00 C ATOM 42 CD1 LEU A 4 48.522 24.995 20.165 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.478 25.928 21.208 1.00 0.00 C ATOM 0 H LEU A 4 47.792 24.158 23.877 1.00 0.00 H new ATOM 0 HA LEU A 4 45.334 23.893 22.731 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.013 22.840 21.723 1.00 0.00 H new ATOM 0 HB3 LEU A 4 46.613 23.161 20.719 1.00 0.00 H new ATOM 0 HG LEU A 4 48.167 25.213 22.307 1.00 0.00 H new ATOM 0 HD11 LEU A 4 48.864 26.019 20.015 1.00 0.00 H new ATOM 0 HD12 LEU A 4 49.383 24.341 20.305 1.00 0.00 H new ATOM 0 HD13 LEU A 4 47.958 24.670 19.291 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.885 26.929 21.063 1.00 0.00 H new ATOM 0 HD22 LEU A 4 45.894 25.643 20.333 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.837 25.921 22.089 1.00 0.00 H new ATOM 55 N SER A 5 46.450 20.820 23.262 1.00 0.00 N ATOM 56 CA SER A 5 45.969 19.427 23.355 1.00 0.00 C ATOM 57 C SER A 5 44.777 19.312 24.321 1.00 0.00 C ATOM 58 O SER A 5 43.749 18.737 23.962 1.00 0.00 O ATOM 59 CB SER A 5 47.112 18.459 23.689 1.00 0.00 C ATOM 60 OG SER A 5 47.874 18.895 24.802 1.00 0.00 O ATOM 0 H SER A 5 47.430 20.938 23.520 1.00 0.00 H new ATOM 0 HA SER A 5 45.598 19.129 22.374 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.700 17.471 23.897 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.764 18.356 22.822 1.00 0.00 H new ATOM 0 HG SER A 5 47.670 18.333 25.578 1.00 0.00 H new ATOM 66 N THR A 6 44.871 19.914 25.513 1.00 0.00 N ATOM 67 CA THR A 6 43.770 19.920 26.496 1.00 0.00 C ATOM 68 C THR A 6 42.553 20.664 25.916 1.00 0.00 C ATOM 69 O THR A 6 41.432 20.181 26.066 1.00 0.00 O ATOM 70 CB THR A 6 44.199 20.566 27.827 1.00 0.00 C ATOM 71 OG1 THR A 6 45.363 19.949 28.329 1.00 0.00 O ATOM 72 CG2 THR A 6 43.146 20.429 28.926 1.00 0.00 C ATOM 0 H THR A 6 45.706 20.409 25.826 1.00 0.00 H new ATOM 0 HA THR A 6 43.500 18.884 26.702 1.00 0.00 H new ATOM 0 HB THR A 6 44.357 21.619 27.592 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.620 20.374 29.174 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.508 20.904 29.838 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.222 20.912 28.607 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.956 19.373 29.118 1.00 0.00 H new ATOM 80 N CYS A 7 42.751 21.795 25.223 1.00 0.00 N ATOM 81 CA CYS A 7 41.673 22.555 24.582 1.00 0.00 C ATOM 82 C CYS A 7 40.954 21.732 23.506 1.00 0.00 C ATOM 83 O CYS A 7 39.728 21.790 23.435 1.00 0.00 O ATOM 84 CB CYS A 7 42.210 23.885 24.031 1.00 0.00 C ATOM 85 SG CYS A 7 42.895 25.007 25.285 1.00 0.00 S ATOM 0 H CYS A 7 43.673 22.210 25.092 1.00 0.00 H new ATOM 0 HA CYS A 7 40.924 22.785 25.340 1.00 0.00 H new ATOM 0 HB2 CYS A 7 42.984 23.671 23.294 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.403 24.397 23.507 1.00 0.00 H new ATOM 0 HG CYS A 7 43.990 24.500 25.769 1.00 0.00 H new ATOM 90 N VAL A 8 41.661 20.920 22.703 1.00 0.00 N ATOM 91 CA VAL A 8 41.053 20.050 21.667 1.00 0.00 C ATOM 92 C VAL A 8 40.181 19.001 22.362 1.00 0.00 C ATOM 93 O VAL A 8 39.033 18.799 21.972 1.00 0.00 O ATOM 94 CB VAL A 8 42.110 19.407 20.749 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.517 18.326 19.834 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.728 20.473 19.841 1.00 0.00 C ATOM 0 H VAL A 8 42.677 20.844 22.750 1.00 0.00 H new ATOM 0 HA VAL A 8 40.432 20.659 21.010 1.00 0.00 H new ATOM 0 HB VAL A 8 42.851 18.953 21.407 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.305 17.906 19.209 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.077 17.536 20.442 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.748 18.767 19.201 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.475 20.012 19.194 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.948 20.926 19.229 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.202 21.241 20.452 1.00 0.00 H new ATOM 106 N LEU A 9 40.693 18.320 23.402 1.00 0.00 N ATOM 107 CA LEU A 9 39.911 17.327 24.167 1.00 0.00 C ATOM 108 C LEU A 9 38.684 18.019 24.805 1.00 0.00 C ATOM 109 O LEU A 9 37.579 17.469 24.795 1.00 0.00 O ATOM 110 CB LEU A 9 40.793 16.629 25.218 1.00 0.00 C ATOM 111 CG LEU A 9 41.928 15.775 24.633 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.746 15.173 25.776 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.418 14.629 23.756 1.00 0.00 C ATOM 0 H LEU A 9 41.650 18.439 23.735 1.00 0.00 H new ATOM 0 HA LEU A 9 39.551 16.550 23.493 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.225 17.387 25.872 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.162 15.994 25.840 1.00 0.00 H new ATOM 0 HG LEU A 9 42.532 16.434 24.009 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.553 14.566 25.366 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.167 15.974 26.383 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.102 14.549 26.395 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.265 14.061 23.371 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.780 13.973 24.349 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.845 15.036 22.923 1.00 0.00 H new ATOM 125 N GLY A 10 38.842 19.267 25.275 1.00 0.00 N ATOM 126 CA GLY A 10 37.795 20.084 25.869 1.00 0.00 C ATOM 127 C GLY A 10 36.723 20.397 24.813 1.00 0.00 C ATOM 128 O GLY A 10 35.534 20.305 25.109 1.00 0.00 O ATOM 0 H GLY A 10 39.743 19.745 25.246 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.346 19.560 26.713 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.219 21.010 26.257 1.00 0.00 H new ATOM 132 N LYS A 11 37.113 20.703 23.564 1.00 0.00 N ATOM 133 CA LYS A 11 36.186 20.965 22.459 1.00 0.00 C ATOM 134 C LYS A 11 35.423 19.684 22.139 1.00 0.00 C ATOM 135 O LYS A 11 34.208 19.746 22.022 1.00 0.00 O ATOM 136 CB LYS A 11 36.916 21.541 21.221 1.00 0.00 C ATOM 137 CG LYS A 11 37.150 23.056 21.347 1.00 0.00 C ATOM 138 CD LYS A 11 35.850 23.847 21.118 1.00 0.00 C ATOM 139 CE LYS A 11 35.996 25.311 21.555 1.00 0.00 C ATOM 140 NZ LYS A 11 34.665 25.922 21.789 1.00 0.00 N ATOM 0 H LYS A 11 38.094 20.775 23.294 1.00 0.00 H new ATOM 0 HA LYS A 11 35.472 21.731 22.762 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.873 21.035 21.096 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.328 21.338 20.326 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.546 23.283 22.337 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.901 23.371 20.623 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.580 23.807 20.063 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.037 23.380 21.673 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.593 25.366 22.466 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.530 25.873 20.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.785 26.912 22.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 34.108 25.887 20.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 34.168 25.396 22.536 1.00 0.00 H new ATOM 154 N LEU A 12 36.080 18.531 21.982 1.00 0.00 N ATOM 155 CA LEU A 12 35.389 17.257 21.731 1.00 0.00 C ATOM 156 C LEU A 12 34.406 16.984 22.883 1.00 0.00 C ATOM 157 O LEU A 12 33.301 16.500 22.637 1.00 0.00 O ATOM 158 CB LEU A 12 36.418 16.133 21.475 1.00 0.00 C ATOM 159 CG LEU A 12 37.176 16.292 20.146 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.283 15.240 20.062 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.264 16.118 18.924 1.00 0.00 C ATOM 0 H LEU A 12 37.096 18.451 22.024 1.00 0.00 H new ATOM 0 HA LEU A 12 34.790 17.304 20.822 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.136 16.114 22.295 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.904 15.172 21.479 1.00 0.00 H new ATOM 0 HG LEU A 12 37.582 17.303 20.132 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.821 15.352 19.120 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.975 15.373 20.893 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.843 14.244 20.112 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.849 16.240 18.013 1.00 0.00 H new ATOM 0 HD22 LEU A 12 35.821 15.122 18.940 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.473 16.868 18.950 1.00 0.00 H new ATOM 173 N SER A 13 34.784 17.323 24.128 1.00 0.00 N ATOM 174 CA SER A 13 33.932 17.130 25.309 1.00 0.00 C ATOM 175 C SER A 13 32.721 18.078 25.220 1.00 0.00 C ATOM 176 O SER A 13 31.607 17.670 25.557 1.00 0.00 O ATOM 177 CB SER A 13 34.711 17.376 26.612 1.00 0.00 C ATOM 178 OG SER A 13 35.829 16.515 26.700 1.00 0.00 O ATOM 0 H SER A 13 35.691 17.739 24.341 1.00 0.00 H new ATOM 0 HA SER A 13 33.589 16.095 25.326 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.042 18.414 26.653 1.00 0.00 H new ATOM 0 HB3 SER A 13 34.056 17.217 27.468 1.00 0.00 H new ATOM 0 HG SER A 13 36.485 16.759 26.014 1.00 0.00 H new