USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 80 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 11 SER OG : rot 99:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 48 N PRO A 4 0.325 9.352 -6.528 1.00 0.00 N ATOM 49 CA PRO A 4 1.467 8.830 -5.800 1.00 0.00 C ATOM 50 C PRO A 4 1.069 8.323 -4.418 1.00 0.00 C ATOM 51 O PRO A 4 1.845 7.641 -3.749 1.00 0.00 O ATOM 52 CB PRO A 4 2.408 10.040 -5.681 1.00 0.00 C ATOM 53 CG PRO A 4 1.658 11.214 -6.240 1.00 0.00 C ATOM 54 CD PRO A 4 0.217 10.799 -6.354 1.00 0.00 C ATOM 0 HA PRO A 4 1.923 7.978 -6.304 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.686 10.215 -4.642 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.332 9.870 -6.234 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.759 12.082 -5.589 1.00 0.00 H new ATOM 0 HG3 PRO A 4 2.056 11.498 -7.214 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.354 11.060 -5.463 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.278 11.275 -7.200 1.00 0.00 H new ATOM 62 N VAL A 5 -0.157 8.644 -4.004 1.00 0.00 N ATOM 63 CA VAL A 5 -0.666 8.203 -2.712 1.00 0.00 C ATOM 64 C VAL A 5 -1.247 6.810 -2.850 1.00 0.00 C ATOM 65 O VAL A 5 -1.084 5.953 -1.982 1.00 0.00 O ATOM 66 CB VAL A 5 -1.749 9.155 -2.171 1.00 0.00 C ATOM 67 CG1 VAL A 5 -2.160 8.753 -0.763 1.00 0.00 C ATOM 68 CG2 VAL A 5 -1.258 10.594 -2.202 1.00 0.00 C ATOM 0 H VAL A 5 -0.813 9.207 -4.546 1.00 0.00 H new ATOM 0 HA VAL A 5 0.165 8.201 -2.006 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.626 9.081 -2.814 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.926 9.437 -0.398 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.557 7.738 -0.776 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.292 8.795 -0.105 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.036 11.252 -1.816 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.365 10.687 -1.584 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.020 10.875 -3.228 1.00 0.00 H new ATOM 78 N LEU A 6 -1.916 6.605 -3.973 1.00 0.00 N ATOM 79 CA LEU A 6 -2.533 5.332 -4.292 1.00 0.00 C ATOM 80 C LEU A 6 -1.477 4.233 -4.358 1.00 0.00 C ATOM 81 O LEU A 6 -1.625 3.175 -3.747 1.00 0.00 O ATOM 82 CB LEU A 6 -3.264 5.463 -5.629 1.00 0.00 C ATOM 83 CG LEU A 6 -3.578 4.146 -6.348 1.00 0.00 C ATOM 84 CD1 LEU A 6 -5.046 4.088 -6.743 1.00 0.00 C ATOM 85 CD2 LEU A 6 -2.689 3.979 -7.571 1.00 0.00 C ATOM 0 H LEU A 6 -2.046 7.320 -4.689 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.247 5.061 -3.514 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.200 5.995 -5.459 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.661 6.083 -6.292 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.375 3.324 -5.661 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.249 3.146 -7.252 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.666 4.159 -5.849 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.276 4.918 -7.411 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.927 3.038 -8.068 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.859 4.806 -8.260 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.644 3.972 -7.263 1.00 0.00 H new ATOM 97 N GLY A 7 -0.403 4.501 -5.095 1.00 0.00 N ATOM 98 CA GLY A 7 0.671 3.536 -5.221 1.00 0.00 C ATOM 99 C GLY A 7 1.434 3.357 -3.923 1.00 0.00 C ATOM 100 O GLY A 7 2.044 2.316 -3.693 1.00 0.00 O ATOM 0 H GLY A 7 -0.259 5.371 -5.607 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.260 2.576 -5.534 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.358 3.859 -6.003 1.00 0.00 H new ATOM 104 N LEU A 8 1.387 4.378 -3.074 1.00 0.00 N ATOM 105 CA LEU A 8 2.056 4.356 -1.786 1.00 0.00 C ATOM 106 C LEU A 8 1.261 3.511 -0.802 1.00 0.00 C ATOM 107 O LEU A 8 1.812 2.763 0.006 1.00 0.00 O ATOM 108 CB LEU A 8 2.165 5.794 -1.277 1.00 0.00 C ATOM 109 CG LEU A 8 1.706 6.017 0.156 1.00 0.00 C ATOM 110 CD1 LEU A 8 2.624 5.303 1.138 1.00 0.00 C ATOM 111 CD2 LEU A 8 1.627 7.504 0.470 1.00 0.00 C ATOM 0 H LEU A 8 0.882 5.244 -3.263 1.00 0.00 H new ATOM 0 HA LEU A 8 3.050 3.920 -1.887 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.204 6.113 -1.361 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.579 6.439 -1.932 1.00 0.00 H new ATOM 0 HG LEU A 8 0.707 5.594 0.262 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.275 5.478 2.156 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.617 4.233 0.931 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.639 5.686 1.032 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.297 7.641 1.500 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.610 7.956 0.341 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.917 7.981 -0.205 1.00 0.00 H new ATOM 123 N VAL A 9 -0.047 3.660 -0.896 1.00 0.00 N ATOM 124 CA VAL A 9 -0.987 2.960 -0.049 1.00 0.00 C ATOM 125 C VAL A 9 -1.129 1.529 -0.529 1.00 0.00 C ATOM 126 O VAL A 9 -0.998 0.582 0.243 1.00 0.00 O ATOM 127 CB VAL A 9 -2.340 3.709 -0.052 1.00 0.00 C ATOM 128 CG1 VAL A 9 -3.405 2.987 -0.873 1.00 0.00 C ATOM 129 CG2 VAL A 9 -2.825 3.942 1.371 1.00 0.00 C ATOM 0 H VAL A 9 -0.490 4.280 -1.574 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.625 2.932 0.979 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.170 4.673 -0.531 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.335 3.555 -0.842 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.069 2.897 -1.906 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.573 1.993 -0.458 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.778 4.470 1.349 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.953 2.983 1.873 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.092 4.540 1.912 1.00 0.00 H new ATOM 139 N GLY A 10 -1.340 1.387 -1.830 1.00 0.00 N ATOM 140 CA GLY A 10 -1.434 0.075 -2.419 1.00 0.00 C ATOM 141 C GLY A 10 -0.110 -0.638 -2.296 1.00 0.00 C ATOM 142 O GLY A 10 -0.043 -1.866 -2.351 1.00 0.00 O ATOM 0 H GLY A 10 -1.447 2.161 -2.486 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.215 -0.501 -1.923 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.717 0.157 -3.468 1.00 0.00 H new ATOM 146 N SER A 11 0.954 0.149 -2.101 1.00 0.00 N ATOM 147 CA SER A 11 2.288 -0.415 -1.939 1.00 0.00 C ATOM 148 C SER A 11 2.375 -1.135 -0.602 1.00 0.00 C ATOM 149 O SER A 11 2.826 -2.278 -0.523 1.00 0.00 O ATOM 150 CB SER A 11 3.354 0.680 -2.012 1.00 0.00 C ATOM 151 OG SER A 11 3.921 0.755 -3.309 1.00 0.00 O ATOM 0 H SER A 11 0.913 1.167 -2.053 1.00 0.00 H new ATOM 0 HA SER A 11 2.469 -1.122 -2.748 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.911 1.641 -1.749 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.137 0.479 -1.281 1.00 0.00 H new ATOM 0 HG SER A 11 3.493 1.479 -3.812 1.00 0.00 H new ATOM 157 N ALA A 12 1.921 -0.455 0.444 1.00 0.00 N ATOM 158 CA ALA A 12 1.924 -1.016 1.784 1.00 0.00 C ATOM 159 C ALA A 12 0.712 -1.916 1.998 1.00 0.00 C ATOM 160 O ALA A 12 0.742 -2.824 2.828 1.00 0.00 O ATOM 161 CB ALA A 12 1.949 0.096 2.822 1.00 0.00 C ATOM 0 H ALA A 12 1.545 0.491 0.386 1.00 0.00 H new ATOM 0 HA ALA A 12 2.822 -1.622 1.899 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.951 -0.339 3.821 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.847 0.699 2.687 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.067 0.726 2.702 1.00 0.00 H new ATOM 167 N LEU A 13 -0.358 -1.660 1.244 1.00 0.00 N ATOM 168 CA LEU A 13 -1.577 -2.456 1.360 1.00 0.00 C ATOM 169 C LEU A 13 -1.277 -3.927 1.128 1.00 0.00 C ATOM 170 O LEU A 13 -1.608 -4.782 1.949 1.00 0.00 O ATOM 171 CB LEU A 13 -2.598 -1.988 0.336 1.00 0.00 C ATOM 172 CG LEU A 13 -4.014 -2.535 0.530 1.00 0.00 C ATOM 173 CD1 LEU A 13 -4.686 -1.866 1.719 1.00 0.00 C ATOM 174 CD2 LEU A 13 -4.838 -2.335 -0.733 1.00 0.00 C ATOM 0 H LEU A 13 -0.404 -0.913 0.551 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.977 -2.328 2.366 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.640 -0.899 0.360 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.249 -2.272 -0.657 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.947 -3.604 0.732 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.692 -2.267 1.842 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.106 -2.059 2.621 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.743 -0.791 1.548 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.842 -2.729 -0.578 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.897 -1.271 -0.964 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.366 -2.861 -1.563 1.00 0.00 H new ATOM 186 N GLY A 14 -0.612 -4.203 0.016 1.00 0.00 N ATOM 187 CA GLY A 14 -0.233 -5.562 -0.302 1.00 0.00 C ATOM 188 C GLY A 14 0.940 -5.995 0.545 1.00 0.00 C ATOM 189 O GLY A 14 1.201 -7.186 0.712 1.00 0.00 O ATOM 0 H GLY A 14 -0.328 -3.507 -0.673 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.077 -6.230 -0.133 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.026 -5.636 -1.358 1.00 0.00 H new ATOM 193 N GLY A 15 1.649 -5.004 1.078 1.00 0.00 N ATOM 194 CA GLY A 15 2.805 -5.274 1.913 1.00 0.00 C ATOM 195 C GLY A 15 2.425 -5.747 3.303 1.00 0.00 C ATOM 196 O GLY A 15 3.241 -6.348 4.003 1.00 0.00 O ATOM 0 H GLY A 15 1.442 -4.014 0.945 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.426 -6.031 1.433 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.409 -4.370 1.994 1.00 0.00 H new