USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 118 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 6 LYS NZ :NH3+ -171:sc= -0.382 (180deg=-0.692) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 -5.488 -0.422 -0.327 1.00 0.00 N ATOM 72 CA LEU A 4 -4.341 0.078 -1.031 1.00 0.00 C ATOM 73 C LEU A 4 -3.350 0.598 -0.014 1.00 0.00 C ATOM 74 O LEU A 4 -2.146 0.572 -0.241 1.00 0.00 O ATOM 75 CB LEU A 4 -4.714 1.167 -1.990 1.00 0.00 C ATOM 76 CG LEU A 4 -4.703 0.778 -3.469 1.00 0.00 C ATOM 77 CD1 LEU A 4 -5.965 0.006 -3.825 1.00 0.00 C ATOM 78 CD2 LEU A 4 -4.569 2.015 -4.345 1.00 0.00 C ATOM 0 HA LEU A 4 -3.902 -0.730 -1.616 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.711 1.526 -1.735 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.029 2.002 -1.847 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.842 0.134 -3.650 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.941 -0.263 -4.881 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.020 -0.900 -3.221 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.839 0.627 -3.629 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.563 1.719 -5.394 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.410 2.684 -4.161 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.638 2.530 -4.108 1.00 0.00 H new ATOM 90 N PHE A 5 -3.864 1.002 1.153 1.00 0.00 N ATOM 91 CA PHE A 5 -3.001 1.452 2.227 1.00 0.00 C ATOM 92 C PHE A 5 -2.112 0.299 2.592 1.00 0.00 C ATOM 93 O PHE A 5 -0.991 0.455 3.075 1.00 0.00 O ATOM 94 CB PHE A 5 -3.833 1.866 3.424 1.00 0.00 C ATOM 95 CG PHE A 5 -3.032 2.028 4.682 1.00 0.00 C ATOM 96 CD1 PHE A 5 -2.839 0.960 5.541 1.00 0.00 C ATOM 97 CD2 PHE A 5 -2.456 3.246 4.990 1.00 0.00 C ATOM 98 CE1 PHE A 5 -2.082 1.106 6.689 1.00 0.00 C ATOM 99 CE2 PHE A 5 -1.701 3.401 6.136 1.00 0.00 C ATOM 100 CZ PHE A 5 -1.513 2.330 6.987 1.00 0.00 C ATOM 0 H PHE A 5 -4.861 1.023 1.367 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.411 2.313 1.915 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.336 2.807 3.199 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.611 1.121 3.591 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.284 0.003 5.312 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.598 4.086 4.327 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.936 0.266 7.351 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.258 4.359 6.366 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.923 2.448 7.884 1.00 0.00 H new ATOM 110 N LYS A 6 -2.647 -0.867 2.303 1.00 0.00 N ATOM 111 CA LYS A 6 -1.968 -2.098 2.533 1.00 0.00 C ATOM 112 C LYS A 6 -1.051 -2.375 1.356 1.00 0.00 C ATOM 113 O LYS A 6 0.001 -2.995 1.508 1.00 0.00 O ATOM 114 CB LYS A 6 -2.981 -3.223 2.752 1.00 0.00 C ATOM 115 CG LYS A 6 -3.638 -3.731 1.482 1.00 0.00 C ATOM 116 CD LYS A 6 -3.680 -5.251 1.445 1.00 0.00 C ATOM 117 CE LYS A 6 -4.946 -5.790 2.092 1.00 0.00 C ATOM 118 NZ LYS A 6 -5.277 -5.074 3.355 1.00 0.00 N ATOM 0 H LYS A 6 -3.577 -0.975 1.898 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.360 -2.037 3.436 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.480 -4.056 3.245 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.757 -2.870 3.432 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.652 -3.336 1.413 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.091 -3.360 0.615 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.625 -5.592 0.411 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.808 -5.653 1.960 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.778 -5.696 1.394 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.822 -6.853 2.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.053 -5.567 3.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.440 -5.054 3.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.569 -4.100 3.136 1.00 0.00 H new ATOM 132 N LYS A 7 -1.436 -1.869 0.176 1.00 0.00 N ATOM 133 CA LYS A 7 -0.608 -2.038 -0.999 1.00 0.00 C ATOM 134 C LYS A 7 0.416 -0.932 -1.064 1.00 0.00 C ATOM 135 O LYS A 7 1.388 -1.013 -1.816 1.00 0.00 O ATOM 136 CB LYS A 7 -1.465 -2.102 -2.278 1.00 0.00 C ATOM 137 CG LYS A 7 -1.395 -0.862 -3.164 1.00 0.00 C ATOM 138 CD LYS A 7 -1.715 -1.194 -4.612 1.00 0.00 C ATOM 139 CE LYS A 7 -0.915 -0.322 -5.568 1.00 0.00 C ATOM 140 NZ LYS A 7 -1.727 0.806 -6.105 1.00 0.00 N ATOM 0 H LYS A 7 -2.301 -1.351 0.023 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.079 -2.989 -0.927 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.153 -2.967 -2.864 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.504 -2.268 -1.993 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.096 -0.112 -2.798 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.399 -0.424 -3.101 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.495 -2.244 -4.804 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.781 -1.053 -4.793 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.040 0.074 -5.052 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.549 -0.931 -6.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.145 1.376 -6.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.548 0.428 -6.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.055 1.402 -5.319 1.00 0.00 H new ATOM 154 N ILE A 8 0.210 0.098 -0.261 1.00 0.00 N ATOM 155 CA ILE A 8 1.138 1.202 -0.243 1.00 0.00 C ATOM 156 C ILE A 8 2.168 1.024 0.855 1.00 0.00 C ATOM 157 O ILE A 8 3.319 1.441 0.725 1.00 0.00 O ATOM 158 CB ILE A 8 0.410 2.557 -0.086 1.00 0.00 C ATOM 159 CG1 ILE A 8 -0.296 2.932 -1.389 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.380 3.656 0.331 1.00 0.00 C ATOM 161 CD1 ILE A 8 -1.578 3.708 -1.179 1.00 0.00 C ATOM 0 H ILE A 8 -0.581 0.188 0.376 1.00 0.00 H new ATOM 0 HA ILE A 8 1.652 1.210 -1.204 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.337 2.453 0.701 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.382 3.525 -2.003 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.518 2.023 -1.947 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.841 4.598 0.434 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.838 3.394 1.285 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.156 3.763 -0.427 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.025 3.940 -2.146 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.274 3.109 -0.592 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.360 4.635 -0.648 1.00 0.00 H new ATOM 173 N GLY A 9 1.745 0.384 1.922 1.00 0.00 N ATOM 174 CA GLY A 9 2.636 0.130 3.032 1.00 0.00 C ATOM 175 C GLY A 9 3.763 -0.794 2.631 1.00 0.00 C ATOM 176 O GLY A 9 4.909 -0.633 3.055 1.00 0.00 O ATOM 0 H GLY A 9 0.796 0.032 2.045 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.047 1.072 3.394 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.077 -0.312 3.857 1.00 0.00 H new ATOM 180 N ALA A 10 3.454 -1.767 1.790 1.00 0.00 N ATOM 181 CA ALA A 10 4.478 -2.683 1.351 1.00 0.00 C ATOM 182 C ALA A 10 5.367 -2.021 0.331 1.00 0.00 C ATOM 183 O ALA A 10 6.566 -2.275 0.295 1.00 0.00 O ATOM 184 CB ALA A 10 3.890 -3.974 0.811 1.00 0.00 C ATOM 0 H ALA A 10 2.523 -1.936 1.408 1.00 0.00 H new ATOM 0 HA ALA A 10 5.082 -2.950 2.218 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.696 -4.635 0.492 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.307 -4.463 1.592 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.244 -3.752 -0.039 1.00 0.00 H new ATOM 190 N VAL A 11 4.807 -1.127 -0.473 1.00 0.00 N ATOM 191 CA VAL A 11 5.631 -0.417 -1.428 1.00 0.00 C ATOM 192 C VAL A 11 6.740 0.271 -0.654 1.00 0.00 C ATOM 193 O VAL A 11 7.868 0.401 -1.125 1.00 0.00 O ATOM 194 CB VAL A 11 4.838 0.617 -2.239 1.00 0.00 C ATOM 195 CG1 VAL A 11 5.754 1.339 -3.215 1.00 0.00 C ATOM 196 CG2 VAL A 11 3.688 -0.056 -2.966 1.00 0.00 C ATOM 0 H VAL A 11 3.816 -0.885 -0.482 1.00 0.00 H new ATOM 0 HA VAL A 11 6.030 -1.132 -2.148 1.00 0.00 H new ATOM 0 HB VAL A 11 4.421 1.357 -1.556 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.177 2.069 -3.783 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.543 1.850 -2.663 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.199 0.616 -3.899 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.133 0.688 -3.537 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.080 -0.815 -3.643 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.024 -0.525 -2.240 1.00 0.00 H new ATOM 206 N LEU A 12 6.406 0.646 0.579 1.00 0.00 N ATOM 207 CA LEU A 12 7.356 1.250 1.492 1.00 0.00 C ATOM 208 C LEU A 12 8.573 0.350 1.581 1.00 0.00 C ATOM 209 O LEU A 12 9.711 0.805 1.703 1.00 0.00 O ATOM 210 CB LEU A 12 6.722 1.355 2.874 1.00 0.00 C ATOM 211 CG LEU A 12 5.626 2.414 3.016 1.00 0.00 C ATOM 212 CD1 LEU A 12 5.190 2.540 4.468 1.00 0.00 C ATOM 213 CD2 LEU A 12 6.107 3.756 2.485 1.00 0.00 C ATOM 0 H LEU A 12 5.469 0.537 0.967 1.00 0.00 H new ATOM 0 HA LEU A 12 7.639 2.241 1.139 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.302 0.384 3.137 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.507 1.569 3.600 1.00 0.00 H new ATOM 0 HG LEU A 12 4.766 2.099 2.425 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.410 3.297 4.549 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.803 1.582 4.816 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.044 2.831 5.080 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.314 4.496 2.594 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.983 4.077 3.048 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.369 3.658 1.431 1.00 0.00 H new ATOM 225 N LYS A 13 8.292 -0.944 1.508 1.00 0.00 N ATOM 226 CA LYS A 13 9.314 -1.970 1.569 1.00 0.00 C ATOM 227 C LYS A 13 10.031 -2.073 0.236 1.00 0.00 C ATOM 228 O LYS A 13 11.249 -2.241 0.172 1.00 0.00 O ATOM 229 CB LYS A 13 8.673 -3.315 1.901 1.00 0.00 C ATOM 230 CG LYS A 13 8.101 -3.389 3.309 1.00 0.00 C ATOM 231 CD LYS A 13 7.879 -4.830 3.745 1.00 0.00 C ATOM 232 CE LYS A 13 8.541 -5.117 5.083 1.00 0.00 C ATOM 233 NZ LYS A 13 7.612 -4.883 6.224 1.00 0.00 N ATOM 0 H LYS A 13 7.345 -1.309 1.405 1.00 0.00 H new ATOM 0 HA LYS A 13 10.033 -1.704 2.344 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.877 -3.515 1.184 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.417 -4.102 1.779 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.780 -2.898 4.005 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.157 -2.846 3.348 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.810 -5.028 3.817 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.278 -5.505 2.988 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.887 -6.150 5.103 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.421 -4.484 5.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.101 -5.090 7.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.301 -3.890 6.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.784 -5.505 6.131 1.00 0.00 H new ATOM 247 N VAL A 14 9.248 -1.969 -0.824 1.00 0.00 N ATOM 248 CA VAL A 14 9.751 -2.045 -2.176 1.00 0.00 C ATOM 249 C VAL A 14 10.455 -0.748 -2.568 1.00 0.00 C ATOM 250 O VAL A 14 11.104 -0.662 -3.610 1.00 0.00 O ATOM 251 CB VAL A 14 8.584 -2.346 -3.140 1.00 0.00 C ATOM 252 CG1 VAL A 14 8.783 -1.690 -4.503 1.00 0.00 C ATOM 253 CG2 VAL A 14 8.397 -3.848 -3.291 1.00 0.00 C ATOM 0 H VAL A 14 8.239 -1.829 -0.765 1.00 0.00 H new ATOM 0 HA VAL A 14 10.483 -2.850 -2.238 1.00 0.00 H new ATOM 0 HB VAL A 14 7.681 -1.918 -2.705 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.938 -1.929 -5.149 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.852 -0.609 -4.380 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.702 -2.063 -4.956 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.570 -4.045 -3.974 1.00 0.00 H new ATOM 0 HG22 VAL A 14 9.310 -4.290 -3.690 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.176 -4.287 -2.318 1.00 0.00 H new ATOM 263 N LEU A 15 10.310 0.254 -1.716 1.00 0.00 N ATOM 264 CA LEU A 15 10.907 1.559 -1.941 1.00 0.00 C ATOM 265 C LEU A 15 12.375 1.572 -1.523 1.00 0.00 C ATOM 266 O LEU A 15 13.242 1.682 -2.416 1.00 0.00 O ATOM 267 CB LEU A 15 10.121 2.606 -1.155 1.00 0.00 C ATOM 268 CG LEU A 15 9.727 3.853 -1.949 1.00 0.00 C ATOM 269 CD1 LEU A 15 8.392 3.641 -2.647 1.00 0.00 C ATOM 270 CD2 LEU A 15 9.666 5.067 -1.034 1.00 0.00 C ATOM 271 OXT LEU A 15 12.645 1.471 -0.308 1.00 0.00 O ATOM 0 H LEU A 15 9.776 0.185 -0.850 1.00 0.00 H new ATOM 0 HA LEU A 15 10.866 1.789 -3.006 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.215 2.141 -0.766 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.716 2.915 -0.295 1.00 0.00 H new ATOM 0 HG LEU A 15 10.486 4.033 -2.710 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.128 4.538 -3.207 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.469 2.796 -3.331 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.621 3.437 -1.904 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.384 5.946 -1.614 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.926 4.896 -0.252 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.643 5.230 -0.580 1.00 0.00 H new