USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 128 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 7 -5.722 1.531 -1.087 1.00 0.00 N ATOM 105 CA PRO A 7 -4.733 0.729 -1.829 1.00 0.00 C ATOM 106 C PRO A 7 -3.517 1.569 -2.274 1.00 0.00 C ATOM 107 O PRO A 7 -2.413 1.059 -2.376 1.00 0.00 O ATOM 108 CB PRO A 7 -5.514 0.231 -3.037 1.00 0.00 C ATOM 109 CG PRO A 7 -6.925 0.164 -2.564 1.00 0.00 C ATOM 110 CD PRO A 7 -7.095 1.284 -1.576 1.00 0.00 C ATOM 0 HA PRO A 7 -4.316 -0.073 -1.220 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.411 0.909 -3.884 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.158 -0.746 -3.365 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.619 0.272 -3.397 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.133 -0.799 -2.099 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.519 2.172 -2.046 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.765 1.003 -0.763 1.00 0.00 H new ATOM 118 N LYS A 8 -3.748 2.863 -2.524 1.00 0.00 N ATOM 119 CA LYS A 8 -2.672 3.825 -2.815 1.00 0.00 C ATOM 120 C LYS A 8 -1.643 3.810 -1.697 1.00 0.00 C ATOM 121 O LYS A 8 -0.468 3.521 -1.910 1.00 0.00 O ATOM 122 CB LYS A 8 -3.245 5.245 -2.902 1.00 0.00 C ATOM 123 CG LYS A 8 -4.099 5.525 -4.109 1.00 0.00 C ATOM 124 CD LYS A 8 -3.266 5.554 -5.365 1.00 0.00 C ATOM 125 CE LYS A 8 -4.105 5.889 -6.564 1.00 0.00 C ATOM 126 NZ LYS A 8 -3.287 6.057 -7.775 1.00 0.00 N1+ ATOM 0 H LYS A 8 -4.681 3.274 -2.531 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.211 3.542 -3.761 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.838 5.435 -2.007 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.417 5.954 -2.892 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.871 4.761 -4.198 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.609 6.480 -3.984 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.468 6.289 -5.259 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.789 4.585 -5.511 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.837 5.098 -6.727 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.663 6.806 -6.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.903 6.287 -8.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.605 6.828 -7.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.774 5.174 -7.973 1.00 0.00 H new ATOM 140 N ILE A 9 -2.132 4.057 -0.501 1.00 0.00 N ATOM 141 CA ILE A 9 -1.319 4.155 0.698 1.00 0.00 C ATOM 142 C ILE A 9 -0.687 2.802 0.993 1.00 0.00 C ATOM 143 O ILE A 9 0.487 2.716 1.368 1.00 0.00 O ATOM 144 CB ILE A 9 -2.198 4.593 1.901 1.00 0.00 C ATOM 145 CG1 ILE A 9 -2.961 5.883 1.553 1.00 0.00 C ATOM 146 CG2 ILE A 9 -1.338 4.806 3.142 1.00 0.00 C ATOM 147 CD1 ILE A 9 -3.944 6.331 2.616 1.00 0.00 C ATOM 0 H ILE A 9 -3.127 4.199 -0.328 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.536 4.897 0.541 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.918 3.803 2.113 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.240 6.682 1.381 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.499 5.732 0.617 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.971 5.113 3.975 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.829 3.876 3.396 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.599 5.582 2.943 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.439 7.247 2.292 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.690 5.552 2.773 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.412 6.517 3.549 1.00 0.00 H new ATOM 159 N LEU A 10 -1.472 1.753 0.766 1.00 0.00 N ATOM 160 CA LEU A 10 -1.050 0.380 0.943 1.00 0.00 C ATOM 161 C LEU A 10 0.175 0.090 0.074 1.00 0.00 C ATOM 162 O LEU A 10 1.178 -0.411 0.559 1.00 0.00 O ATOM 163 CB LEU A 10 -2.200 -0.561 0.562 1.00 0.00 C ATOM 164 CG LEU A 10 -1.972 -2.059 0.775 1.00 0.00 C ATOM 165 CD1 LEU A 10 -1.799 -2.384 2.255 1.00 0.00 C ATOM 166 CD2 LEU A 10 -3.119 -2.856 0.183 1.00 0.00 C ATOM 0 H LEU A 10 -2.437 1.842 0.448 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.783 0.218 1.987 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.081 -0.268 1.133 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.435 -0.400 -0.490 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.052 -2.339 0.262 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.639 -3.455 2.376 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.939 -1.842 2.649 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.695 -2.088 2.800 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.943 -3.920 0.342 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.052 -2.566 0.667 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.188 -2.655 -0.886 1.00 0.00 H new ATOM 178 N LYS A 11 0.097 0.449 -1.198 1.00 0.00 N ATOM 179 CA LYS A 11 1.203 0.225 -2.112 1.00 0.00 C ATOM 180 C LYS A 11 2.421 1.045 -1.723 1.00 0.00 C ATOM 181 O LYS A 11 3.538 0.567 -1.830 1.00 0.00 O ATOM 182 CB LYS A 11 0.810 0.486 -3.561 1.00 0.00 C ATOM 183 CG LYS A 11 -0.236 -0.470 -4.093 1.00 0.00 C ATOM 184 CD LYS A 11 -0.558 -0.192 -5.547 1.00 0.00 C ATOM 185 CE LYS A 11 -1.622 -1.144 -6.052 1.00 0.00 C ATOM 186 NZ LYS A 11 -1.952 -0.911 -7.470 1.00 0.00 N1+ ATOM 0 H LYS A 11 -0.718 0.895 -1.619 1.00 0.00 H new ATOM 0 HA LYS A 11 1.468 -0.829 -2.032 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.434 1.506 -3.648 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.700 0.420 -4.186 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.120 -1.495 -3.988 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.144 -0.385 -3.496 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.901 0.837 -5.658 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.344 -0.294 -6.150 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.278 -2.171 -5.925 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.523 -1.032 -5.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.684 -1.585 -7.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.305 0.060 -7.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.100 -1.043 -8.051 1.00 0.00 H new ATOM 200 N ARG A 12 2.200 2.269 -1.258 1.00 0.00 N ATOM 201 CA ARG A 12 3.301 3.104 -0.785 1.00 0.00 C ATOM 202 C ARG A 12 4.022 2.439 0.383 1.00 0.00 C ATOM 203 O ARG A 12 5.212 2.123 0.279 1.00 0.00 O ATOM 204 CB ARG A 12 2.852 4.521 -0.387 1.00 0.00 C ATOM 205 CG ARG A 12 2.886 5.614 -1.475 1.00 0.00 C ATOM 206 CD ARG A 12 1.938 5.391 -2.642 1.00 0.00 C ATOM 207 NE ARG A 12 2.352 4.302 -3.536 1.00 0.00 N ATOM 208 CZ ARG A 12 1.711 3.975 -4.670 1.00 0.00 C ATOM 209 NH1 ARG A 12 0.652 4.673 -5.057 1.00 0.00 N1+ ATOM 210 NH2 ARG A 12 2.147 2.974 -5.423 1.00 0.00 N ATOM 0 H ARG A 12 1.279 2.703 -1.198 1.00 0.00 H new ATOM 0 HA ARG A 12 3.988 3.208 -1.625 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.832 4.456 -0.008 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.479 4.852 0.441 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.650 6.572 -1.013 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.902 5.689 -1.862 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.943 5.173 -2.254 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.861 6.313 -3.218 1.00 0.00 H new ATOM 0 HE ARG A 12 3.178 3.760 -3.280 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.325 5.458 -4.494 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.165 4.425 -5.918 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.974 2.447 -5.142 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.655 2.731 -6.283 1.00 0.00 H new ATOM 224 N ILE A 13 3.289 2.161 1.466 1.00 0.00 N ATOM 225 CA ILE A 13 3.890 1.551 2.654 1.00 0.00 C ATOM 226 C ILE A 13 4.534 0.195 2.315 1.00 0.00 C ATOM 227 O ILE A 13 5.622 -0.119 2.794 1.00 0.00 O ATOM 228 CB ILE A 13 2.900 1.440 3.878 1.00 0.00 C ATOM 229 CG1 ILE A 13 3.602 0.811 5.099 1.00 0.00 C ATOM 230 CG2 ILE A 13 1.635 0.670 3.525 1.00 0.00 C ATOM 231 CD1 ILE A 13 2.725 0.671 6.330 1.00 0.00 C ATOM 0 H ILE A 13 2.289 2.347 1.544 1.00 0.00 H new ATOM 0 HA ILE A 13 4.677 2.231 2.979 1.00 0.00 H new ATOM 0 HB ILE A 13 2.597 2.454 4.138 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.974 -0.175 4.820 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.470 1.418 5.355 1.00 0.00 H new ATOM 0 HG21 ILE A 13 0.984 0.619 4.398 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.114 1.178 2.713 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.899 -0.340 3.211 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.301 0.220 7.138 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.374 1.655 6.640 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.869 0.037 6.097 1.00 0.00 H new ATOM 243 N LEU A 14 3.900 -0.562 1.434 1.00 0.00 N ATOM 244 CA LEU A 14 4.445 -1.832 0.994 1.00 0.00 C ATOM 245 C LEU A 14 5.630 -1.666 0.059 1.00 0.00 C ATOM 246 O LEU A 14 6.424 -2.576 -0.077 1.00 0.00 O ATOM 247 CB LEU A 14 3.380 -2.768 0.385 1.00 0.00 C ATOM 248 CG LEU A 14 2.625 -3.709 1.358 1.00 0.00 C ATOM 249 CD1 LEU A 14 3.579 -4.713 1.982 1.00 0.00 C ATOM 250 CD2 LEU A 14 1.897 -2.940 2.447 1.00 0.00 C ATOM 0 H LEU A 14 3.005 -0.316 1.010 1.00 0.00 H new ATOM 0 HA LEU A 14 4.811 -2.317 1.899 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.643 -2.152 -0.129 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.865 -3.384 -0.373 1.00 0.00 H new ATOM 0 HG LEU A 14 1.877 -4.241 0.770 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.029 -5.364 2.662 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.039 -5.314 1.198 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.354 -4.183 2.535 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.382 -3.640 3.105 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.616 -2.360 3.026 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.170 -2.267 1.993 1.00 0.00 H new ATOM 262 N ALA A 15 5.769 -0.516 -0.578 1.00 0.00 N ATOM 263 CA ALA A 15 6.929 -0.268 -1.439 1.00 0.00 C ATOM 264 C ALA A 15 8.110 0.133 -0.591 1.00 0.00 C ATOM 265 O ALA A 15 9.267 -0.037 -0.966 1.00 0.00 O ATOM 266 CB ALA A 15 6.630 0.811 -2.448 1.00 0.00 C ATOM 0 H ALA A 15 5.106 0.257 -0.522 1.00 0.00 H new ATOM 0 HA ALA A 15 7.162 -1.185 -1.981 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.506 0.976 -3.075 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.791 0.503 -3.072 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.376 1.735 -1.928 1.00 0.00 H new ATOM 272 N LYS A 16 7.802 0.689 0.551 1.00 0.00 N ATOM 273 CA LYS A 16 8.795 1.077 1.514 1.00 0.00 C ATOM 274 C LYS A 16 9.316 -0.169 2.233 1.00 0.00 C ATOM 275 O LYS A 16 10.467 -0.225 2.658 1.00 0.00 O ATOM 276 CB LYS A 16 8.176 2.102 2.471 1.00 0.00 C ATOM 277 CG LYS A 16 9.086 2.637 3.567 1.00 0.00 C ATOM 278 CD LYS A 16 8.447 3.838 4.274 1.00 0.00 C ATOM 279 CE LYS A 16 7.061 3.517 4.829 1.00 0.00 C ATOM 280 NZ LYS A 16 6.429 4.695 5.457 1.00 0.00 N1+ ATOM 0 H LYS A 16 6.844 0.887 0.840 1.00 0.00 H new ATOM 0 HA LYS A 16 9.652 1.549 1.033 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.817 2.946 1.882 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.304 1.648 2.942 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.289 1.849 4.292 1.00 0.00 H new ATOM 0 HG3 LYS A 16 10.044 2.930 3.138 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.095 4.164 5.088 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.371 4.670 3.574 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.424 3.150 4.024 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.141 2.715 5.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.490 4.433 5.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.023 5.030 6.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.328 5.452 4.751 1.00 0.00 H new ATOM 294 N ILE A 17 8.467 -1.178 2.323 1.00 0.00 N ATOM 295 CA ILE A 17 8.852 -2.446 2.916 1.00 0.00 C ATOM 296 C ILE A 17 9.528 -3.321 1.861 1.00 0.00 C ATOM 297 O ILE A 17 10.653 -3.787 2.050 1.00 0.00 O ATOM 298 CB ILE A 17 7.598 -3.204 3.448 1.00 0.00 C ATOM 299 CG1 ILE A 17 6.887 -2.380 4.519 1.00 0.00 C ATOM 300 CG2 ILE A 17 7.982 -4.581 3.995 1.00 0.00 C ATOM 301 CD1 ILE A 17 5.563 -2.961 4.976 1.00 0.00 C ATOM 0 H ILE A 17 7.503 -1.143 1.991 1.00 0.00 H new ATOM 0 HA ILE A 17 9.535 -2.244 3.741 1.00 0.00 H new ATOM 0 HB ILE A 17 6.912 -3.351 2.614 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.545 -2.283 5.382 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.716 -1.375 4.134 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.090 -5.089 4.360 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.438 -5.173 3.202 1.00 0.00 H new ATOM 0 HG23 ILE A 17 8.692 -4.462 4.813 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.125 -2.315 5.737 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.884 -3.033 4.126 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.727 -3.954 5.394 1.00 0.00 H new ATOM 313 N PHE A 18 8.877 -3.445 0.728 1.00 0.00 N ATOM 314 CA PHE A 18 9.319 -4.302 -0.335 1.00 0.00 C ATOM 315 C PHE A 18 9.734 -3.464 -1.524 1.00 0.00 C ATOM 316 O PHE A 18 8.892 -2.951 -2.276 1.00 0.00 O ATOM 317 CB PHE A 18 8.186 -5.287 -0.715 1.00 0.00 C ATOM 318 CG PHE A 18 8.517 -6.297 -1.797 1.00 0.00 C ATOM 319 CD1 PHE A 18 8.298 -6.004 -3.137 1.00 0.00 C ATOM 320 CD2 PHE A 18 9.024 -7.540 -1.467 1.00 0.00 C ATOM 321 CE1 PHE A 18 8.581 -6.929 -4.120 1.00 0.00 C ATOM 322 CE2 PHE A 18 9.312 -8.471 -2.450 1.00 0.00 C ATOM 323 CZ PHE A 18 9.089 -8.163 -3.777 1.00 0.00 C ATOM 0 H PHE A 18 8.013 -2.944 0.521 1.00 0.00 H new ATOM 0 HA PHE A 18 10.181 -4.882 -0.007 1.00 0.00 H new ATOM 0 HB2 PHE A 18 7.888 -5.830 0.182 1.00 0.00 H new ATOM 0 HB3 PHE A 18 7.322 -4.708 -1.039 1.00 0.00 H new ATOM 0 HD1 PHE A 18 7.901 -5.038 -3.413 1.00 0.00 H new ATOM 0 HD2 PHE A 18 9.197 -7.788 -0.430 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.405 -6.686 -5.158 1.00 0.00 H new ATOM 0 HE2 PHE A 18 9.711 -9.437 -2.179 1.00 0.00 H new ATOM 0 HZ PHE A 18 9.312 -8.888 -4.545 1.00 0.00 H new