USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=4 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 32:sc= 0.679 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl -156:sc= 0 (180deg=-0.828) USER MOD Single : A 9 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.263) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -9.340 0.129 3.199 1.00 0.00 N ATOM 31 CA THR A 3 -7.922 -0.192 3.534 1.00 0.00 C ATOM 32 C THR A 3 -7.140 -0.511 2.262 1.00 0.00 C ATOM 33 O THR A 3 -6.336 -1.421 2.224 1.00 0.00 O ATOM 34 CB THR A 3 -7.995 -1.418 4.446 1.00 0.00 C ATOM 35 OG1 THR A 3 -9.041 -1.240 5.391 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.665 -1.592 5.180 1.00 0.00 C ATOM 0 HA THR A 3 -7.413 0.641 4.018 1.00 0.00 H new ATOM 0 HB THR A 3 -8.193 -2.306 3.846 1.00 0.00 H new ATOM 0 HG1 THR A 3 -9.756 -0.703 4.990 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.719 -2.466 5.829 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.864 -1.729 4.454 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.463 -0.706 5.781 1.00 0.00 H new ATOM 44 N LEU A 4 -7.369 0.239 1.220 1.00 0.00 N ATOM 45 CA LEU A 4 -6.642 -0.006 -0.051 1.00 0.00 C ATOM 46 C LEU A 4 -5.330 0.773 -0.058 1.00 0.00 C ATOM 47 O LEU A 4 -4.281 0.232 -0.347 1.00 0.00 O ATOM 48 CB LEU A 4 -7.578 0.494 -1.155 1.00 0.00 C ATOM 49 CG LEU A 4 -8.226 -0.700 -1.861 1.00 0.00 C ATOM 50 CD1 LEU A 4 -9.658 -0.880 -1.353 1.00 0.00 C ATOM 51 CD2 LEU A 4 -8.253 -0.449 -3.371 1.00 0.00 C ATOM 0 H LEU A 4 -8.032 1.014 1.197 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.389 -1.057 -0.188 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.347 1.138 -0.729 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.021 1.095 -1.873 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.648 -1.600 -1.651 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.118 -1.730 -1.856 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.643 -1.059 -0.278 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.234 0.021 -1.562 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.714 -1.299 -3.873 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.830 0.452 -3.580 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.234 -0.321 -3.737 1.00 0.00 H new ATOM 63 N GLU A 5 -5.371 2.039 0.264 1.00 0.00 N ATOM 64 CA GLU A 5 -4.113 2.837 0.281 1.00 0.00 C ATOM 65 C GLU A 5 -3.120 2.196 1.242 1.00 0.00 C ATOM 66 O GLU A 5 -1.936 2.126 0.976 1.00 0.00 O ATOM 67 CB GLU A 5 -4.517 4.233 0.756 1.00 0.00 C ATOM 68 CG GLU A 5 -3.784 5.289 -0.074 1.00 0.00 C ATOM 69 CD GLU A 5 -4.362 5.316 -1.490 1.00 0.00 C ATOM 70 OE1 GLU A 5 -5.477 5.787 -1.645 1.00 0.00 O ATOM 71 OE2 GLU A 5 -3.680 4.866 -2.395 1.00 0.00 O ATOM 0 H GLU A 5 -6.217 2.551 0.514 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.633 2.883 -0.697 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.595 4.363 0.659 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.275 4.353 1.812 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.888 6.269 0.391 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.718 5.064 -0.109 1.00 0.00 H new ATOM 78 N LYS A 6 -3.600 1.699 2.347 1.00 0.00 N ATOM 79 CA LYS A 6 -2.693 1.028 3.311 1.00 0.00 C ATOM 80 C LYS A 6 -2.091 -0.217 2.652 1.00 0.00 C ATOM 81 O LYS A 6 -1.141 -0.793 3.143 1.00 0.00 O ATOM 82 CB LYS A 6 -3.581 0.633 4.489 1.00 0.00 C ATOM 83 CG LYS A 6 -2.759 0.641 5.781 1.00 0.00 C ATOM 84 CD LYS A 6 -3.519 1.399 6.871 1.00 0.00 C ATOM 85 CE LYS A 6 -4.546 0.468 7.521 1.00 0.00 C ATOM 86 NZ LYS A 6 -4.791 1.050 8.870 1.00 0.00 N ATOM 0 H LYS A 6 -4.582 1.730 2.622 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.869 1.666 3.629 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.418 1.326 4.575 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.004 -0.358 4.322 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.563 -0.381 6.105 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.791 1.111 5.605 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.823 1.771 7.623 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.020 2.267 6.443 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.465 0.424 6.937 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.166 -0.551 7.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.486 0.467 9.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.900 1.073 9.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.159 2.017 8.769 1.00 0.00 H new ATOM 100 N LEU A 7 -2.646 -0.637 1.539 1.00 0.00 N ATOM 101 CA LEU A 7 -2.117 -1.837 0.848 1.00 0.00 C ATOM 102 C LEU A 7 -1.235 -1.414 -0.336 1.00 0.00 C ATOM 103 O LEU A 7 -0.329 -2.120 -0.733 1.00 0.00 O ATOM 104 CB LEU A 7 -3.374 -2.611 0.403 1.00 0.00 C ATOM 105 CG LEU A 7 -3.621 -2.451 -1.102 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.754 -3.450 -1.874 1.00 0.00 C ATOM 107 CD2 LEU A 7 -5.100 -2.716 -1.408 1.00 0.00 C ATOM 0 H LEU A 7 -3.444 -0.193 1.085 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.481 -2.457 1.479 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.258 -3.668 0.645 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.241 -2.251 0.957 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.362 -1.437 -1.405 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.931 -3.335 -2.943 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.702 -3.262 -1.658 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.011 -4.465 -1.571 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.276 -2.602 -2.478 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.359 -3.730 -1.103 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.718 -2.004 -0.861 1.00 0.00 H new ATOM 119 N MET A 8 -1.499 -0.262 -0.901 1.00 0.00 N ATOM 120 CA MET A 8 -0.688 0.215 -2.053 1.00 0.00 C ATOM 121 C MET A 8 0.608 0.860 -1.557 1.00 0.00 C ATOM 122 O MET A 8 1.693 0.407 -1.864 1.00 0.00 O ATOM 123 CB MET A 8 -1.568 1.248 -2.758 1.00 0.00 C ATOM 124 CG MET A 8 -0.930 1.639 -4.091 1.00 0.00 C ATOM 125 SD MET A 8 -2.225 2.101 -5.268 1.00 0.00 S ATOM 126 CE MET A 8 -2.082 3.894 -5.071 1.00 0.00 C ATOM 0 H MET A 8 -2.246 0.368 -0.609 1.00 0.00 H new ATOM 0 HA MET A 8 -0.401 -0.598 -2.720 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.564 0.838 -2.926 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.688 2.129 -2.128 1.00 0.00 H new ATOM 0 HG2 MET A 8 -0.241 2.472 -3.946 1.00 0.00 H new ATOM 0 HG3 MET A 8 -0.346 0.807 -4.485 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.023 4.367 -5.352 1.00 0.00 H new ATOM 0 HE2 MET A 8 -1.854 4.129 -4.031 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.282 4.268 -5.711 1.00 0.00 H new ATOM 136 N LYS A 9 0.501 1.914 -0.790 1.00 0.00 N ATOM 137 CA LYS A 9 1.725 2.590 -0.266 1.00 0.00 C ATOM 138 C LYS A 9 2.634 1.571 0.426 1.00 0.00 C ATOM 139 O LYS A 9 3.833 1.747 0.505 1.00 0.00 O ATOM 140 CB LYS A 9 1.213 3.623 0.740 1.00 0.00 C ATOM 141 CG LYS A 9 1.259 5.017 0.112 1.00 0.00 C ATOM 142 CD LYS A 9 0.225 5.107 -1.013 1.00 0.00 C ATOM 143 CE LYS A 9 0.720 6.079 -2.085 1.00 0.00 C ATOM 144 NZ LYS A 9 0.705 7.414 -1.429 1.00 0.00 N ATOM 0 H LYS A 9 -0.382 2.336 -0.504 1.00 0.00 H new ATOM 0 HA LYS A 9 2.311 3.054 -1.059 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.193 3.381 1.038 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.823 3.600 1.643 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.055 5.775 0.869 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.256 5.218 -0.280 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.060 4.122 -1.449 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.732 5.444 -0.615 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.722 5.817 -2.423 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.073 6.063 -2.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.731 8.158 -2.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.162 7.513 -0.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.535 7.506 -0.809 1.00 0.00 H new ATOM 158 N ALA A 10 2.069 0.503 0.920 1.00 0.00 N ATOM 159 CA ALA A 10 2.896 -0.532 1.599 1.00 0.00 C ATOM 160 C ALA A 10 3.882 -1.146 0.603 1.00 0.00 C ATOM 161 O ALA A 10 5.028 -1.393 0.919 1.00 0.00 O ATOM 162 CB ALA A 10 1.902 -1.585 2.083 1.00 0.00 C ATOM 0 H ALA A 10 1.069 0.303 0.882 1.00 0.00 H new ATOM 0 HA ALA A 10 3.481 -0.120 2.421 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.439 -2.384 2.595 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.192 -1.126 2.770 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.365 -1.998 1.229 1.00 0.00 H new ATOM 168 N PHE A 11 3.442 -1.390 -0.602 1.00 0.00 N ATOM 169 CA PHE A 11 4.345 -1.987 -1.623 1.00 0.00 C ATOM 170 C PHE A 11 5.311 -0.924 -2.161 1.00 0.00 C ATOM 171 O PHE A 11 6.297 -1.237 -2.799 1.00 0.00 O ATOM 172 CB PHE A 11 3.416 -2.465 -2.742 1.00 0.00 C ATOM 173 CG PHE A 11 2.304 -3.341 -2.193 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.446 -3.993 -0.958 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.125 -3.496 -2.931 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.408 -4.796 -0.469 1.00 0.00 C ATOM 177 CE2 PHE A 11 0.089 -4.299 -2.441 1.00 0.00 C ATOM 178 CZ PHE A 11 0.230 -4.949 -1.210 1.00 0.00 C ATOM 0 H PHE A 11 2.492 -1.200 -0.923 1.00 0.00 H new ATOM 0 HA PHE A 11 4.949 -2.796 -1.214 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.986 -1.604 -3.254 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.990 -3.022 -3.482 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.354 -3.876 -0.386 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.014 -2.995 -3.881 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.516 -5.298 0.481 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.819 -4.417 -3.013 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.570 -5.569 -0.832 1.00 0.00 H new ATOM 188 N GLU A 12 5.027 0.329 -1.920 1.00 0.00 N ATOM 189 CA GLU A 12 5.922 1.410 -2.431 1.00 0.00 C ATOM 190 C GLU A 12 6.832 1.938 -1.318 1.00 0.00 C ATOM 191 O GLU A 12 8.012 2.141 -1.519 1.00 0.00 O ATOM 192 CB GLU A 12 4.973 2.510 -2.915 1.00 0.00 C ATOM 193 CG GLU A 12 5.026 2.601 -4.441 1.00 0.00 C ATOM 194 CD GLU A 12 4.019 3.646 -4.926 1.00 0.00 C ATOM 195 OE1 GLU A 12 2.951 3.725 -4.343 1.00 0.00 O ATOM 196 OE2 GLU A 12 4.333 4.349 -5.872 1.00 0.00 O ATOM 0 H GLU A 12 4.215 0.651 -1.392 1.00 0.00 H new ATOM 0 HA GLU A 12 6.580 1.053 -3.223 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.955 2.295 -2.589 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.254 3.466 -2.474 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.031 2.871 -4.765 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.799 1.630 -4.882 1.00 0.00 H new ATOM 203 N SER A 13 6.293 2.177 -0.153 1.00 0.00 N ATOM 204 CA SER A 13 7.129 2.708 0.959 1.00 0.00 C ATOM 205 C SER A 13 7.590 1.579 1.883 1.00 0.00 C ATOM 206 O SER A 13 8.635 1.658 2.498 1.00 0.00 O ATOM 207 CB SER A 13 6.221 3.679 1.710 1.00 0.00 C ATOM 208 OG SER A 13 6.986 4.795 2.147 1.00 0.00 O ATOM 0 H SER A 13 5.310 2.027 0.076 1.00 0.00 H new ATOM 0 HA SER A 13 8.033 3.193 0.590 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.410 4.011 1.062 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.763 3.180 2.564 1.00 0.00 H new ATOM 0 HG SER A 13 6.406 5.421 2.628 1.00 0.00 H new