USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 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 3 THR OG1 : rot 42:sc= 0.476 USER MOD Single : A 6 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.0485) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 88:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -9.148 -0.471 3.554 1.00 0.00 N ATOM 31 CA THR A 3 -7.673 -0.494 3.779 1.00 0.00 C ATOM 32 C THR A 3 -6.941 -0.745 2.460 1.00 0.00 C ATOM 33 O THR A 3 -6.016 -1.531 2.391 1.00 0.00 O ATOM 34 CB THR A 3 -7.440 -1.650 4.753 1.00 0.00 C ATOM 35 OG1 THR A 3 -8.362 -1.553 5.829 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.011 -1.585 5.294 1.00 0.00 C ATOM 0 HA THR A 3 -7.299 0.451 4.172 1.00 0.00 H new ATOM 0 HB THR A 3 -7.585 -2.598 4.234 1.00 0.00 H new ATOM 0 HG1 THR A 3 -9.244 -1.303 5.483 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.847 -2.409 5.988 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.305 -1.661 4.467 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.861 -0.638 5.813 1.00 0.00 H new ATOM 44 N LEU A 4 -7.350 -0.082 1.413 1.00 0.00 N ATOM 45 CA LEU A 4 -6.681 -0.276 0.099 1.00 0.00 C ATOM 46 C LEU A 4 -5.403 0.557 0.031 1.00 0.00 C ATOM 47 O LEU A 4 -4.334 0.043 -0.233 1.00 0.00 O ATOM 48 CB LEU A 4 -7.697 0.196 -0.945 1.00 0.00 C ATOM 49 CG LEU A 4 -8.121 -0.985 -1.823 1.00 0.00 C ATOM 50 CD1 LEU A 4 -9.602 -0.851 -2.181 1.00 0.00 C ATOM 51 CD2 LEU A 4 -7.288 -0.990 -3.107 1.00 0.00 C ATOM 0 H LEU A 4 -8.120 0.587 1.413 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.390 -1.313 -0.067 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.568 0.625 -0.450 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.261 0.982 -1.562 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.961 -1.916 -1.279 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.903 -1.692 -2.806 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.198 -0.846 -1.268 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.762 0.080 -2.724 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.589 -1.830 -3.733 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.449 -0.058 -3.649 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.232 -1.085 -2.855 1.00 0.00 H new ATOM 63 N GLU A 5 -5.494 1.839 0.273 1.00 0.00 N ATOM 64 CA GLU A 5 -4.267 2.686 0.227 1.00 0.00 C ATOM 65 C GLU A 5 -3.232 2.132 1.199 1.00 0.00 C ATOM 66 O GLU A 5 -2.048 2.128 0.925 1.00 0.00 O ATOM 67 CB GLU A 5 -4.719 4.087 0.645 1.00 0.00 C ATOM 68 CG GLU A 5 -4.898 4.959 -0.599 1.00 0.00 C ATOM 69 CD GLU A 5 -6.348 4.871 -1.080 1.00 0.00 C ATOM 70 OE1 GLU A 5 -6.902 3.785 -1.033 1.00 0.00 O ATOM 71 OE2 GLU A 5 -6.879 5.891 -1.489 1.00 0.00 O ATOM 0 H GLU A 5 -6.358 2.332 0.499 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.807 2.703 -0.761 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.656 4.028 1.198 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.982 4.534 1.312 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.642 5.994 -0.371 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.221 4.629 -1.388 1.00 0.00 H new ATOM 78 N LYS A 6 -3.676 1.632 2.317 1.00 0.00 N ATOM 79 CA LYS A 6 -2.723 1.042 3.289 1.00 0.00 C ATOM 80 C LYS A 6 -2.070 -0.193 2.661 1.00 0.00 C ATOM 81 O LYS A 6 -1.089 -0.711 3.158 1.00 0.00 O ATOM 82 CB LYS A 6 -3.572 0.648 4.499 1.00 0.00 C ATOM 83 CG LYS A 6 -3.425 1.706 5.594 1.00 0.00 C ATOM 84 CD LYS A 6 -3.825 1.106 6.942 1.00 0.00 C ATOM 85 CE LYS A 6 -4.388 2.207 7.845 1.00 0.00 C ATOM 86 NZ LYS A 6 -3.196 2.976 8.301 1.00 0.00 N ATOM 0 H LYS A 6 -4.656 1.607 2.597 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.927 1.730 3.572 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.618 0.555 4.207 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.258 -0.326 4.875 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.396 2.062 5.634 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.052 2.568 5.368 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.570 0.324 6.797 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.961 0.640 7.415 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.086 2.845 7.302 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.933 1.785 8.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.135 2.939 9.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.336 2.561 7.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.283 3.966 7.994 1.00 0.00 H new ATOM 100 N LEU A 7 -2.614 -0.670 1.564 1.00 0.00 N ATOM 101 CA LEU A 7 -2.036 -1.862 0.900 1.00 0.00 C ATOM 102 C LEU A 7 -1.167 -1.425 -0.290 1.00 0.00 C ATOM 103 O LEU A 7 -0.238 -2.108 -0.677 1.00 0.00 O ATOM 104 CB LEU A 7 -3.261 -2.690 0.462 1.00 0.00 C ATOM 105 CG LEU A 7 -3.521 -2.546 -1.043 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.638 -3.532 -1.813 1.00 0.00 C ATOM 107 CD2 LEU A 7 -4.996 -2.845 -1.337 1.00 0.00 C ATOM 0 H LEU A 7 -3.436 -0.277 1.106 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.381 -2.446 1.546 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.099 -3.740 0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.140 -2.365 1.018 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.286 -1.529 -1.355 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.824 -3.429 -2.882 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.589 -3.320 -1.605 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.872 -4.550 -1.501 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.182 -2.743 -2.406 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.231 -3.862 -1.023 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.626 -2.143 -0.791 1.00 0.00 H new ATOM 119 N MET A 8 -1.467 -0.291 -0.867 1.00 0.00 N ATOM 120 CA MET A 8 -0.673 0.200 -2.025 1.00 0.00 C ATOM 121 C MET A 8 0.576 0.935 -1.535 1.00 0.00 C ATOM 122 O MET A 8 1.686 0.608 -1.907 1.00 0.00 O ATOM 123 CB MET A 8 -1.605 1.161 -2.768 1.00 0.00 C ATOM 124 CG MET A 8 -0.984 1.541 -4.118 1.00 0.00 C ATOM 125 SD MET A 8 -2.114 1.088 -5.459 1.00 0.00 S ATOM 126 CE MET A 8 -1.515 -0.602 -5.698 1.00 0.00 C ATOM 0 H MET A 8 -2.234 0.318 -0.582 1.00 0.00 H new ATOM 0 HA MET A 8 -0.332 -0.613 -2.666 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.577 0.693 -2.923 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.773 2.056 -2.169 1.00 0.00 H new ATOM 0 HG2 MET A 8 -0.780 2.611 -4.147 1.00 0.00 H new ATOM 0 HG3 MET A 8 -0.029 1.031 -4.246 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.083 -1.080 -6.496 1.00 0.00 H new ATOM 0 HE2 MET A 8 -0.459 -0.579 -5.968 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.641 -1.167 -4.774 1.00 0.00 H new ATOM 136 N LYS A 9 0.402 1.925 -0.697 1.00 0.00 N ATOM 137 CA LYS A 9 1.578 2.685 -0.176 1.00 0.00 C ATOM 138 C LYS A 9 2.584 1.729 0.468 1.00 0.00 C ATOM 139 O LYS A 9 3.750 2.039 0.592 1.00 0.00 O ATOM 140 CB LYS A 9 1.001 3.640 0.870 1.00 0.00 C ATOM 141 CG LYS A 9 0.768 5.017 0.236 1.00 0.00 C ATOM 142 CD LYS A 9 -0.735 5.306 0.176 1.00 0.00 C ATOM 143 CE LYS A 9 -1.054 6.084 -1.102 1.00 0.00 C ATOM 144 NZ LYS A 9 -1.283 5.041 -2.141 1.00 0.00 N ATOM 0 H LYS A 9 -0.504 2.240 -0.351 1.00 0.00 H new ATOM 0 HA LYS A 9 2.108 3.217 -0.966 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.063 3.245 1.260 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.685 3.728 1.714 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.274 5.787 0.818 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.194 5.044 -0.767 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.297 4.372 0.196 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.041 5.881 1.050 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.935 6.712 -0.972 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.231 6.743 -1.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.508 5.498 -3.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.425 4.463 -2.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.076 4.433 -1.854 1.00 0.00 H new ATOM 158 N ALA A 10 2.145 0.570 0.876 1.00 0.00 N ATOM 159 CA ALA A 10 3.078 -0.401 1.505 1.00 0.00 C ATOM 160 C ALA A 10 4.047 -0.952 0.458 1.00 0.00 C ATOM 161 O ALA A 10 5.247 -0.913 0.628 1.00 0.00 O ATOM 162 CB ALA A 10 2.187 -1.518 2.049 1.00 0.00 C ATOM 0 H ALA A 10 1.178 0.255 0.800 1.00 0.00 H new ATOM 0 HA ALA A 10 3.680 0.056 2.290 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.806 -2.276 2.530 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.489 -1.105 2.777 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.630 -1.971 1.229 1.00 0.00 H new ATOM 168 N PHE A 11 3.535 -1.467 -0.626 1.00 0.00 N ATOM 169 CA PHE A 11 4.426 -2.027 -1.682 1.00 0.00 C ATOM 170 C PHE A 11 5.421 -0.969 -2.164 1.00 0.00 C ATOM 171 O PHE A 11 6.458 -1.286 -2.714 1.00 0.00 O ATOM 172 CB PHE A 11 3.482 -2.433 -2.817 1.00 0.00 C ATOM 173 CG PHE A 11 2.384 -3.348 -2.305 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.550 -4.071 -1.113 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.192 -3.465 -3.029 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.526 -4.906 -0.652 1.00 0.00 C ATOM 177 CE2 PHE A 11 0.169 -4.301 -2.567 1.00 0.00 C ATOM 178 CZ PHE A 11 0.335 -5.021 -1.379 1.00 0.00 C ATOM 0 H PHE A 11 2.537 -1.524 -0.827 1.00 0.00 H new ATOM 0 HA PHE A 11 5.017 -2.867 -1.317 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.040 -1.543 -3.264 1.00 0.00 H new ATOM 0 HB3 PHE A 11 4.046 -2.938 -3.602 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.468 -3.983 -0.552 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.061 -2.909 -3.946 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.654 -5.462 0.265 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.749 -4.390 -3.128 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.455 -5.665 -1.023 1.00 0.00 H new ATOM 188 N GLU A 12 5.115 0.282 -1.964 1.00 0.00 N ATOM 189 CA GLU A 12 6.041 1.360 -2.411 1.00 0.00 C ATOM 190 C GLU A 12 6.829 1.908 -1.221 1.00 0.00 C ATOM 191 O GLU A 12 8.028 2.090 -1.288 1.00 0.00 O ATOM 192 CB GLU A 12 5.127 2.443 -2.984 1.00 0.00 C ATOM 193 CG GLU A 12 5.338 2.554 -4.497 1.00 0.00 C ATOM 194 CD GLU A 12 6.203 3.778 -4.806 1.00 0.00 C ATOM 195 OE1 GLU A 12 5.717 4.882 -4.627 1.00 0.00 O ATOM 196 OE2 GLU A 12 7.337 3.591 -5.217 1.00 0.00 O ATOM 0 H GLU A 12 4.261 0.606 -1.509 1.00 0.00 H new ATOM 0 HA GLU A 12 6.770 1.005 -3.139 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.085 2.203 -2.770 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.339 3.400 -2.507 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.819 1.652 -4.875 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.376 2.638 -5.003 1.00 0.00 H new ATOM 203 N SER A 13 6.159 2.187 -0.139 1.00 0.00 N ATOM 204 CA SER A 13 6.861 2.740 1.051 1.00 0.00 C ATOM 205 C SER A 13 7.655 1.650 1.769 1.00 0.00 C ATOM 206 O SER A 13 8.717 1.896 2.307 1.00 0.00 O ATOM 207 CB SER A 13 5.754 3.283 1.955 1.00 0.00 C ATOM 208 OG SER A 13 4.925 4.162 1.206 1.00 0.00 O ATOM 0 H SER A 13 5.154 2.056 -0.027 1.00 0.00 H new ATOM 0 HA SER A 13 7.577 3.513 0.774 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.162 2.461 2.358 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.188 3.810 2.805 1.00 0.00 H new ATOM 0 HG SER A 13 4.213 3.648 0.770 1.00 0.00 H new