USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 9 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00741) USER MOD Single : A 10 LYS NZ :NH3+ -170:sc= -0.0039 (180deg=-0.123) USER MOD Single : A 12 THR OG1 : rot -42:sc= 0.188 USER MOD Single : A 13 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0922) USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 8 -6.351 -13.468 -1.759 1.00 0.00 N ATOM 112 CA VAL A 8 -5.261 -13.662 -2.710 1.00 0.00 C ATOM 113 C VAL A 8 -3.917 -13.228 -2.119 1.00 0.00 C ATOM 114 O VAL A 8 -2.869 -13.554 -2.672 1.00 0.00 O ATOM 115 CB VAL A 8 -5.584 -12.952 -4.031 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.542 -13.270 -5.099 1.00 0.00 C ATOM 117 CG2 VAL A 8 -6.949 -13.403 -4.557 1.00 0.00 C ATOM 0 HA VAL A 8 -5.165 -14.726 -2.924 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.586 -11.881 -3.829 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.799 -12.752 -6.023 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.560 -12.940 -4.759 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.522 -14.345 -5.279 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.165 -12.891 -5.495 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.936 -14.480 -4.726 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.719 -13.160 -3.825 1.00 0.00 H new ATOM 127 N LYS A 9 -3.928 -12.501 -0.992 1.00 0.00 N ATOM 128 CA LYS A 9 -2.693 -12.102 -0.321 1.00 0.00 C ATOM 129 C LYS A 9 -1.908 -13.329 0.141 1.00 0.00 C ATOM 130 O LYS A 9 -0.723 -13.224 0.447 1.00 0.00 O ATOM 131 CB LYS A 9 -3.005 -11.198 0.869 1.00 0.00 C ATOM 132 CG LYS A 9 -3.742 -9.927 0.458 1.00 0.00 C ATOM 133 CD LYS A 9 -4.063 -9.132 1.722 1.00 0.00 C ATOM 134 CE LYS A 9 -4.979 -7.954 1.398 1.00 0.00 C ATOM 135 NZ LYS A 9 -4.304 -6.948 0.556 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.779 -12.180 -0.531 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.080 -11.549 -1.033 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.609 -11.748 1.590 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.075 -10.929 1.371 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.128 -9.333 -0.219 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.658 -10.175 -0.078 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.542 -9.781 2.455 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.140 -8.768 2.174 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.870 -8.317 0.886 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.312 -7.487 2.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.948 -6.149 0.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.449 -6.607 1.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.039 -7.378 -0.353 1.00 0.00 H new ATOM 149 N LYS A 10 -2.560 -14.495 0.191 1.00 0.00 N ATOM 150 CA LYS A 10 -1.901 -15.752 0.534 1.00 0.00 C ATOM 151 C LYS A 10 -0.907 -16.147 -0.558 1.00 0.00 C ATOM 152 O LYS A 10 0.082 -16.819 -0.275 1.00 0.00 O ATOM 153 CB LYS A 10 -2.999 -16.800 0.773 1.00 0.00 C ATOM 154 CG LYS A 10 -2.481 -18.239 0.874 1.00 0.00 C ATOM 155 CD LYS A 10 -2.432 -18.948 -0.489 1.00 0.00 C ATOM 156 CE LYS A 10 -3.821 -19.071 -1.127 1.00 0.00 C ATOM 157 NZ LYS A 10 -4.726 -19.893 -0.301 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.556 -14.590 -0.005 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.309 -15.661 1.445 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.530 -16.551 1.692 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.724 -16.743 -0.039 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.483 -18.232 1.311 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.121 -18.805 1.551 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.773 -18.397 -1.160 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.002 -19.942 -0.365 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.250 -18.078 -1.260 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.729 -19.514 -2.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.595 -20.097 -0.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.254 -20.786 -0.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.968 -19.376 0.569 1.00 0.00 H new ATOM 171 N LEU A 11 -1.159 -15.735 -1.804 1.00 0.00 N ATOM 172 CA LEU A 11 -0.233 -15.984 -2.896 1.00 0.00 C ATOM 173 C LEU A 11 0.866 -14.924 -2.892 1.00 0.00 C ATOM 174 O LEU A 11 2.025 -15.228 -3.162 1.00 0.00 O ATOM 175 CB LEU A 11 -1.003 -15.976 -4.220 1.00 0.00 C ATOM 176 CG LEU A 11 -0.078 -16.174 -5.426 1.00 0.00 C ATOM 177 CD1 LEU A 11 0.608 -17.536 -5.366 1.00 0.00 C ATOM 178 CD2 LEU A 11 -0.906 -16.092 -6.707 1.00 0.00 C ATOM 0 H LEU A 11 -2.001 -15.227 -2.075 1.00 0.00 H new ATOM 0 HA LEU A 11 0.238 -16.959 -2.772 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.755 -16.765 -4.207 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.536 -15.031 -4.323 1.00 0.00 H new ATOM 0 HG LEU A 11 0.685 -15.396 -5.412 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.259 -17.654 -6.232 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.201 -17.605 -4.454 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.146 -18.323 -5.369 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.255 -16.232 -7.570 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.669 -16.870 -6.698 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.385 -15.115 -6.768 1.00 0.00 H new ATOM 190 N THR A 12 0.513 -13.673 -2.577 1.00 0.00 N ATOM 191 CA THR A 12 1.493 -12.599 -2.514 1.00 0.00 C ATOM 192 C THR A 12 2.525 -12.761 -1.410 1.00 0.00 C ATOM 193 O THR A 12 3.653 -12.302 -1.553 1.00 0.00 O ATOM 194 CB THR A 12 0.845 -11.210 -2.501 1.00 0.00 C ATOM 195 OG1 THR A 12 0.519 -10.841 -1.178 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.408 -11.142 -3.367 1.00 0.00 C ATOM 0 H THR A 12 -0.442 -13.386 -2.363 1.00 0.00 H new ATOM 0 HA THR A 12 2.054 -12.682 -3.445 1.00 0.00 H new ATOM 0 HB THR A 12 1.574 -10.515 -2.918 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.135 -11.611 -0.709 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.827 -10.137 -3.322 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.151 -11.382 -4.399 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.143 -11.858 -3.000 1.00 0.00 H new ATOM 204 N LYS A 13 2.157 -13.415 -0.303 1.00 0.00 N ATOM 205 CA LYS A 13 3.094 -13.654 0.788 1.00 0.00 C ATOM 206 C LYS A 13 4.252 -14.525 0.310 1.00 0.00 C ATOM 207 O LYS A 13 5.358 -14.423 0.839 1.00 0.00 O ATOM 208 CB LYS A 13 2.335 -14.299 1.953 1.00 0.00 C ATOM 209 CG LYS A 13 3.268 -14.616 3.128 1.00 0.00 C ATOM 210 CD LYS A 13 2.497 -15.226 4.302 1.00 0.00 C ATOM 211 CE LYS A 13 1.441 -14.270 4.866 1.00 0.00 C ATOM 212 NZ LYS A 13 2.046 -13.041 5.413 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.220 -13.785 -0.144 1.00 0.00 H new ATOM 0 HA LYS A 13 3.525 -12.713 1.131 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.543 -13.629 2.287 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.854 -15.216 1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.045 -15.307 2.802 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.769 -13.704 3.454 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.013 -16.147 3.976 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.198 -15.496 5.092 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.733 -14.007 4.080 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.875 -14.775 5.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.321 -12.493 5.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.811 -13.294 6.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.433 -12.469 4.636 1.00 0.00 H new ATOM 226 N ALA A 14 4.009 -15.380 -0.691 1.00 0.00 N ATOM 227 CA ALA A 14 5.050 -16.208 -1.280 1.00 0.00 C ATOM 228 C ALA A 14 5.783 -15.475 -2.403 1.00 0.00 C ATOM 229 O ALA A 14 6.963 -15.730 -2.634 1.00 0.00 O ATOM 230 CB ALA A 14 4.419 -17.494 -1.812 1.00 0.00 C ATOM 0 H ALA A 14 3.088 -15.512 -1.109 1.00 0.00 H new ATOM 0 HA ALA A 14 5.786 -16.443 -0.511 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.192 -18.122 -2.256 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.941 -18.031 -0.992 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.673 -17.248 -2.568 1.00 0.00 H new ATOM 236 N ILE A 15 5.102 -14.564 -3.108 1.00 0.00 N ATOM 237 CA ILE A 15 5.708 -13.833 -4.214 1.00 0.00 C ATOM 238 C ILE A 15 6.627 -12.722 -3.709 1.00 0.00 C ATOM 239 O ILE A 15 7.685 -12.490 -4.289 1.00 0.00 O ATOM 240 CB ILE A 15 4.609 -13.278 -5.128 1.00 0.00 C ATOM 241 CG1 ILE A 15 3.932 -14.453 -5.846 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.191 -12.290 -6.147 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.704 -14.007 -6.641 1.00 0.00 C ATOM 0 H ILE A 15 4.129 -14.319 -2.927 1.00 0.00 H new ATOM 0 HA ILE A 15 6.328 -14.520 -4.790 1.00 0.00 H new ATOM 0 HB ILE A 15 3.877 -12.737 -4.529 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.647 -14.927 -6.518 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.637 -15.204 -5.113 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.392 -11.911 -6.783 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.661 -11.459 -5.621 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.934 -12.797 -6.762 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.256 -14.870 -7.133 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.977 -13.557 -5.965 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.003 -13.276 -7.392 1.00 0.00 H new ATOM 255 N LEU A 16 6.244 -12.031 -2.633 1.00 0.00 N ATOM 256 CA LEU A 16 7.063 -10.960 -2.084 1.00 0.00 C ATOM 257 C LEU A 16 8.348 -11.545 -1.492 1.00 0.00 C ATOM 258 O LEU A 16 9.327 -10.821 -1.320 1.00 0.00 O ATOM 259 CB LEU A 16 6.263 -10.194 -1.026 1.00 0.00 C ATOM 260 CG LEU A 16 5.498 -9.003 -1.623 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.512 -9.414 -2.717 1.00 0.00 C ATOM 262 CD2 LEU A 16 4.711 -8.316 -0.509 1.00 0.00 C ATOM 0 H LEU A 16 5.373 -12.197 -2.129 1.00 0.00 H new ATOM 0 HA LEU A 16 7.340 -10.263 -2.875 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.558 -10.872 -0.546 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.940 -9.836 -0.250 1.00 0.00 H new ATOM 0 HG LEU A 16 6.237 -8.340 -2.072 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.003 -8.529 -3.099 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.052 -9.901 -3.529 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.777 -10.105 -2.304 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.163 -7.468 -0.920 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.008 -9.024 -0.070 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.399 -7.965 0.260 1.00 0.00 H new ATOM 274 N ALA A 17 8.355 -12.843 -1.179 1.00 0.00 N ATOM 275 CA ALA A 17 9.552 -13.523 -0.711 1.00 0.00 C ATOM 276 C ALA A 17 10.494 -13.825 -1.877 1.00 0.00 C ATOM 277 O ALA A 17 11.690 -14.024 -1.668 1.00 0.00 O ATOM 278 CB ALA A 17 9.149 -14.820 -0.018 1.00 0.00 C ATOM 0 H ALA A 17 7.533 -13.444 -1.244 1.00 0.00 H new ATOM 0 HA ALA A 17 10.078 -12.876 -0.009 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.042 -15.336 0.336 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.501 -14.594 0.829 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.616 -15.459 -0.723 1.00 0.00 H new ATOM 284 N VAL A 18 9.961 -13.860 -3.106 1.00 0.00 N ATOM 285 CA VAL A 18 10.754 -14.113 -4.298 1.00 0.00 C ATOM 286 C VAL A 18 11.229 -12.782 -4.882 1.00 0.00 C ATOM 287 O VAL A 18 12.316 -12.717 -5.456 1.00 0.00 O ATOM 288 CB VAL A 18 9.886 -14.874 -5.309 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.565 -14.974 -6.674 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.623 -16.288 -4.792 1.00 0.00 C ATOM 0 H VAL A 18 8.969 -13.713 -3.293 1.00 0.00 H new ATOM 0 HA VAL A 18 11.631 -14.714 -4.056 1.00 0.00 H new ATOM 0 HB VAL A 18 8.953 -14.323 -5.424 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.919 -15.519 -7.362 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.747 -13.973 -7.064 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.513 -15.501 -6.571 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.006 -16.829 -5.510 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.571 -16.810 -4.662 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.104 -16.235 -3.835 1.00 0.00 H new