USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 113 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -177:sc= -0.755 (180deg=-0.763) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 8.348 0.882 -0.603 1.00 0.00 N ATOM 23 CA LEU A 2 7.267 1.892 -0.785 1.00 0.00 C ATOM 24 C LEU A 2 6.052 1.245 -1.452 1.00 0.00 C ATOM 25 O LEU A 2 4.928 1.421 -1.025 1.00 0.00 O ATOM 26 CB LEU A 2 7.877 2.959 -1.693 1.00 0.00 C ATOM 27 CG LEU A 2 8.959 3.723 -0.929 1.00 0.00 C ATOM 28 CD1 LEU A 2 9.984 4.283 -1.917 1.00 0.00 C ATOM 29 CD2 LEU A 2 8.316 4.874 -0.154 1.00 0.00 C ATOM 0 HA LEU A 2 6.923 2.311 0.161 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.304 2.494 -2.582 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.103 3.647 -2.034 1.00 0.00 H new ATOM 0 HG LEU A 2 9.458 3.049 -0.233 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.755 4.828 -1.372 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.441 3.463 -2.471 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.487 4.958 -2.614 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.086 5.420 0.391 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.818 5.548 -0.851 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.586 4.475 0.550 1.00 0.00 H new ATOM 41 N GLY A 3 6.270 0.496 -2.496 1.00 0.00 N ATOM 42 CA GLY A 3 5.131 -0.165 -3.190 1.00 0.00 C ATOM 43 C GLY A 3 4.280 -0.918 -2.168 1.00 0.00 C ATOM 44 O GLY A 3 3.067 -0.907 -2.226 1.00 0.00 O ATOM 0 H GLY A 3 7.189 0.313 -2.899 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.525 0.579 -3.707 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.503 -0.854 -3.948 1.00 0.00 H new ATOM 48 N LYS A 4 4.907 -1.571 -1.226 1.00 0.00 N ATOM 49 CA LYS A 4 4.131 -2.321 -0.197 1.00 0.00 C ATOM 50 C LYS A 4 3.202 -1.368 0.557 1.00 0.00 C ATOM 51 O LYS A 4 2.134 -1.745 0.998 1.00 0.00 O ATOM 52 CB LYS A 4 5.183 -2.904 0.747 1.00 0.00 C ATOM 53 CG LYS A 4 5.774 -4.174 0.130 1.00 0.00 C ATOM 54 CD LYS A 4 4.750 -5.307 0.215 1.00 0.00 C ATOM 55 CE LYS A 4 5.103 -6.392 -0.807 1.00 0.00 C ATOM 56 NZ LYS A 4 4.099 -7.470 -0.585 1.00 0.00 N ATOM 0 H LYS A 4 5.921 -1.617 -1.125 1.00 0.00 H new ATOM 0 HA LYS A 4 3.504 -3.098 -0.635 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.971 -2.173 0.926 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.734 -3.132 1.714 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.046 -3.993 -0.910 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.687 -4.455 0.655 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.741 -5.728 1.220 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.749 -4.922 0.021 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.051 -6.007 -1.825 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.118 -6.761 -0.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.275 -8.251 -1.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.177 -7.821 0.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.143 -7.092 -0.741 1.00 0.00 H new ATOM 70 N ILE A 5 3.601 -0.135 0.705 1.00 0.00 N ATOM 71 CA ILE A 5 2.741 0.845 1.427 1.00 0.00 C ATOM 72 C ILE A 5 1.540 1.228 0.563 1.00 0.00 C ATOM 73 O ILE A 5 0.401 1.121 0.975 1.00 0.00 O ATOM 74 CB ILE A 5 3.639 2.058 1.668 1.00 0.00 C ATOM 75 CG1 ILE A 5 4.654 1.730 2.765 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.785 3.248 2.107 1.00 0.00 C ATOM 77 CD1 ILE A 5 5.830 2.705 2.682 1.00 0.00 C ATOM 0 H ILE A 5 4.485 0.236 0.357 1.00 0.00 H new ATOM 0 HA ILE A 5 2.345 0.441 2.359 1.00 0.00 H new ATOM 0 HB ILE A 5 4.165 2.308 0.746 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.181 1.797 3.745 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.009 0.706 2.652 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.426 4.112 2.279 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.060 3.483 1.328 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.259 2.998 3.028 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.553 2.471 3.464 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.309 2.616 1.707 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.468 3.724 2.816 1.00 0.00 H new ATOM 89 N TRP A 6 1.788 1.674 -0.635 1.00 0.00 N ATOM 90 CA TRP A 6 0.673 2.068 -1.540 1.00 0.00 C ATOM 91 C TRP A 6 -0.257 0.878 -1.786 1.00 0.00 C ATOM 92 O TRP A 6 -1.452 1.032 -1.952 1.00 0.00 O ATOM 93 CB TRP A 6 1.368 2.484 -2.831 1.00 0.00 C ATOM 94 CG TRP A 6 2.473 3.430 -2.504 1.00 0.00 C ATOM 95 CD1 TRP A 6 3.771 3.245 -2.832 1.00 0.00 C ATOM 96 CD2 TRP A 6 2.408 4.688 -1.777 1.00 0.00 C ATOM 97 NE1 TRP A 6 4.506 4.310 -2.352 1.00 0.00 N ATOM 98 CE2 TRP A 6 3.711 5.229 -1.698 1.00 0.00 C ATOM 99 CE3 TRP A 6 1.354 5.406 -1.187 1.00 0.00 C ATOM 100 CZ2 TRP A 6 3.962 6.441 -1.054 1.00 0.00 C ATOM 101 CZ3 TRP A 6 1.601 6.627 -0.538 1.00 0.00 C ATOM 102 CH2 TRP A 6 2.903 7.144 -0.473 1.00 0.00 C ATOM 0 H TRP A 6 2.722 1.784 -1.030 1.00 0.00 H new ATOM 0 HA TRP A 6 0.055 2.865 -1.126 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.762 1.608 -3.346 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.655 2.957 -3.507 1.00 0.00 H new ATOM 0 HD1 TRP A 6 4.168 2.403 -3.379 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.515 4.406 -2.467 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.348 5.017 -1.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.967 6.833 -1.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.784 7.170 -0.087 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.087 8.084 0.025 1.00 0.00 H new ATOM 113 N LYS A 7 0.282 -0.308 -1.813 1.00 0.00 N ATOM 114 CA LYS A 7 -0.567 -1.510 -2.049 1.00 0.00 C ATOM 115 C LYS A 7 -1.375 -1.846 -0.792 1.00 0.00 C ATOM 116 O LYS A 7 -2.381 -2.524 -0.851 1.00 0.00 O ATOM 117 CB LYS A 7 0.418 -2.634 -2.369 1.00 0.00 C ATOM 118 CG LYS A 7 -0.274 -3.687 -3.237 1.00 0.00 C ATOM 119 CD LYS A 7 -0.315 -5.021 -2.489 1.00 0.00 C ATOM 120 CE LYS A 7 -1.034 -6.065 -3.347 1.00 0.00 C ATOM 121 NZ LYS A 7 -1.195 -7.247 -2.456 1.00 0.00 N ATOM 0 H LYS A 7 1.275 -0.498 -1.682 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.285 -1.355 -2.854 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.288 -2.233 -2.889 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.780 -3.088 -1.447 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.286 -3.364 -3.481 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.260 -3.803 -4.180 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.698 -5.355 -2.263 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.830 -4.900 -1.536 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.000 -5.696 -3.692 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.453 -6.315 -4.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.681 -8.008 -2.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.259 -7.580 -2.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.758 -6.980 -1.623 1.00 0.00 H new ATOM 135 N GLY A 8 -0.943 -1.376 0.346 1.00 0.00 N ATOM 136 CA GLY A 8 -1.686 -1.670 1.604 1.00 0.00 C ATOM 137 C GLY A 8 -2.866 -0.706 1.741 1.00 0.00 C ATOM 138 O GLY A 8 -3.882 -1.032 2.323 1.00 0.00 O ATOM 0 H GLY A 8 -0.108 -0.801 0.459 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.044 -2.700 1.595 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.021 -1.571 2.462 1.00 0.00 H new ATOM 142 N ILE A 9 -2.741 0.479 1.210 1.00 0.00 N ATOM 143 CA ILE A 9 -3.856 1.464 1.312 1.00 0.00 C ATOM 144 C ILE A 9 -5.009 1.059 0.391 1.00 0.00 C ATOM 145 O ILE A 9 -6.166 1.267 0.700 1.00 0.00 O ATOM 146 CB ILE A 9 -3.252 2.793 0.859 1.00 0.00 C ATOM 147 CG1 ILE A 9 -2.055 3.138 1.749 1.00 0.00 C ATOM 148 CG2 ILE A 9 -4.303 3.897 0.972 1.00 0.00 C ATOM 149 CD1 ILE A 9 -1.523 4.523 1.377 1.00 0.00 C ATOM 0 H ILE A 9 -1.915 0.808 0.710 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.263 1.522 2.322 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.924 2.708 -0.177 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.351 3.121 2.798 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.271 2.391 1.627 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.872 4.844 0.649 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.157 3.653 0.340 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.631 3.982 2.008 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.671 4.768 2.011 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.211 4.524 0.333 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.308 5.265 1.522 1.00 0.00 H new ATOM 161 N LYS A 10 -4.702 0.483 -0.737 1.00 0.00 N ATOM 162 CA LYS A 10 -5.780 0.066 -1.679 1.00 0.00 C ATOM 163 C LYS A 10 -6.454 -1.216 -1.183 1.00 0.00 C ATOM 164 O LYS A 10 -7.588 -1.500 -1.513 1.00 0.00 O ATOM 165 CB LYS A 10 -5.068 -0.181 -3.009 1.00 0.00 C ATOM 166 CG LYS A 10 -4.201 -1.436 -2.896 1.00 0.00 C ATOM 167 CD LYS A 10 -4.871 -2.589 -3.645 1.00 0.00 C ATOM 168 CE LYS A 10 -3.895 -3.762 -3.758 1.00 0.00 C ATOM 169 NZ LYS A 10 -3.155 -3.525 -5.028 1.00 0.00 N ATOM 0 H LYS A 10 -3.752 0.282 -1.048 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.563 0.819 -1.769 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.799 -0.301 -3.809 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.450 0.679 -3.269 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.211 -1.245 -3.311 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.062 -1.701 -1.848 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.773 -2.902 -3.119 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.178 -2.261 -4.638 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.216 -3.795 -2.906 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.424 -4.715 -3.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.501 -4.315 -5.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.831 -3.455 -5.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.615 -2.639 -4.955 1.00 0.00 H new ATOM 183 N SER A 11 -5.764 -1.993 -0.393 1.00 0.00 N ATOM 184 CA SER A 11 -6.368 -3.256 0.122 1.00 0.00 C ATOM 185 C SER A 11 -7.362 -2.952 1.245 1.00 0.00 C ATOM 186 O SER A 11 -8.263 -3.722 1.517 1.00 0.00 O ATOM 187 CB SER A 11 -5.189 -4.069 0.656 1.00 0.00 C ATOM 188 OG SER A 11 -4.802 -5.031 -0.317 1.00 0.00 O ATOM 0 H SER A 11 -4.810 -1.809 -0.082 1.00 0.00 H new ATOM 0 HA SER A 11 -6.919 -3.793 -0.650 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.352 -3.410 0.885 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.467 -4.566 1.585 1.00 0.00 H new ATOM 0 HG SER A 11 -4.045 -5.553 0.022 1.00 0.00 H new ATOM 194 N LEU A 12 -7.208 -1.833 1.900 1.00 0.00 N ATOM 195 CA LEU A 12 -8.145 -1.480 3.004 1.00 0.00 C ATOM 196 C LEU A 12 -9.404 -0.821 2.436 1.00 0.00 C ATOM 197 O LEU A 12 -10.466 -0.876 3.025 1.00 0.00 O ATOM 198 CB LEU A 12 -7.370 -0.495 3.881 1.00 0.00 C ATOM 199 CG LEU A 12 -8.155 -0.220 5.164 1.00 0.00 C ATOM 200 CD1 LEU A 12 -9.370 0.654 4.845 1.00 0.00 C ATOM 201 CD2 LEU A 12 -8.629 -1.545 5.767 1.00 0.00 C ATOM 0 H LEU A 12 -6.474 -1.148 1.718 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.471 -2.355 3.566 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.389 -0.903 4.124 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.203 0.436 3.339 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.512 0.297 5.876 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.928 0.849 5.761 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.036 1.599 4.415 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.012 0.138 4.131 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.189 -1.349 6.682 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.271 -2.061 5.053 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.766 -2.170 5.997 1.00 0.00 H new ATOM 213 N PHE A 13 -9.296 -0.197 1.295 1.00 0.00 N ATOM 214 CA PHE A 13 -10.488 0.464 0.691 1.00 0.00 C ATOM 215 C PHE A 13 -11.368 -0.575 -0.010 1.00 0.00 C ATOM 216 O PHE A 13 -10.957 -1.698 -0.226 1.00 0.00 O ATOM 217 CB PHE A 13 -9.918 1.457 -0.323 1.00 0.00 C ATOM 218 CG PHE A 13 -9.435 2.692 0.399 1.00 0.00 C ATOM 219 CD1 PHE A 13 -10.236 3.290 1.379 1.00 0.00 C ATOM 220 CD2 PHE A 13 -8.186 3.241 0.086 1.00 0.00 C ATOM 221 CE1 PHE A 13 -9.788 4.435 2.047 1.00 0.00 C ATOM 222 CE2 PHE A 13 -7.737 4.387 0.755 1.00 0.00 C ATOM 223 CZ PHE A 13 -8.538 4.984 1.735 1.00 0.00 C ATOM 0 H PHE A 13 -8.434 -0.116 0.755 1.00 0.00 H new ATOM 0 HA PHE A 13 -11.111 0.957 1.437 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -9.096 1.000 -0.873 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.681 1.725 -1.054 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -11.200 2.867 1.620 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.568 2.781 -0.671 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.406 4.895 2.803 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.773 4.810 0.514 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.192 5.868 2.251 1.00 0.00 H new