USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 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+ 172:sc= 0 (180deg=-0.109) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -38:sc= 0.0545 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 8 -6.484 -13.473 -1.568 1.00 0.00 N ATOM 112 CA VAL A 8 -5.467 -13.647 -2.603 1.00 0.00 C ATOM 113 C VAL A 8 -4.081 -13.290 -2.063 1.00 0.00 C ATOM 114 O VAL A 8 -3.073 -13.659 -2.664 1.00 0.00 O ATOM 115 CB VAL A 8 -5.836 -12.791 -3.824 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.771 -12.854 -4.915 1.00 0.00 C ATOM 117 CG2 VAL A 8 -7.155 -13.289 -4.417 1.00 0.00 C ATOM 0 HA VAL A 8 -5.432 -14.693 -2.909 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.921 -11.760 -3.481 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.076 -12.233 -5.758 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.823 -12.489 -4.520 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.652 -13.885 -5.248 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.417 -12.682 -5.283 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.047 -14.330 -4.723 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.943 -13.211 -3.668 1.00 0.00 H new ATOM 127 N LYS A 9 -4.009 -12.577 -0.931 1.00 0.00 N ATOM 128 CA LYS A 9 -2.735 -12.201 -0.331 1.00 0.00 C ATOM 129 C LYS A 9 -1.933 -13.428 0.093 1.00 0.00 C ATOM 130 O LYS A 9 -0.745 -13.304 0.383 1.00 0.00 O ATOM 131 CB LYS A 9 -2.970 -11.283 0.870 1.00 0.00 C ATOM 132 CG LYS A 9 -3.752 -10.025 0.468 1.00 0.00 C ATOM 133 CD LYS A 9 -4.009 -9.118 1.675 1.00 0.00 C ATOM 134 CE LYS A 9 -2.711 -8.618 2.311 1.00 0.00 C ATOM 135 NZ LYS A 9 -1.916 -7.799 1.375 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.826 -12.251 -0.415 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.155 -11.667 -1.084 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.519 -11.824 1.641 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.012 -10.995 1.303 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.195 -9.475 -0.290 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.702 -10.313 0.019 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.611 -8.264 1.364 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.590 -9.663 2.419 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.945 -8.030 3.198 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.117 -9.470 2.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.116 -7.370 1.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.556 -8.401 0.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.515 -7.049 0.975 1.00 0.00 H new ATOM 149 N LYS A 10 -2.555 -14.616 0.135 1.00 0.00 N ATOM 150 CA LYS A 10 -1.855 -15.842 0.495 1.00 0.00 C ATOM 151 C LYS A 10 -0.844 -16.216 -0.589 1.00 0.00 C ATOM 152 O LYS A 10 0.156 -16.867 -0.296 1.00 0.00 O ATOM 153 CB LYS A 10 -2.868 -16.972 0.706 1.00 0.00 C ATOM 154 CG LYS A 10 -3.545 -17.397 -0.591 1.00 0.00 C ATOM 155 CD LYS A 10 -4.649 -18.398 -0.255 1.00 0.00 C ATOM 156 CE LYS A 10 -5.559 -18.527 -1.468 1.00 0.00 C ATOM 157 NZ LYS A 10 -6.643 -19.496 -1.233 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.544 -14.746 -0.078 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.309 -15.682 1.425 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.363 -17.831 1.147 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.626 -16.648 1.419 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.963 -16.530 -1.102 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.819 -17.847 -1.268 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.219 -19.366 0.002 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.217 -18.061 0.612 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.986 -17.553 -1.708 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.972 -18.839 -2.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.243 -19.558 -2.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.235 -20.431 -1.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.218 -19.185 -0.424 1.00 0.00 H new ATOM 171 N LEU A 11 -1.100 -15.804 -1.834 1.00 0.00 N ATOM 172 CA LEU A 11 -0.172 -16.037 -2.930 1.00 0.00 C ATOM 173 C LEU A 11 0.889 -14.941 -2.940 1.00 0.00 C ATOM 174 O LEU A 11 2.064 -15.209 -3.189 1.00 0.00 O ATOM 175 CB LEU A 11 -0.951 -16.066 -4.248 1.00 0.00 C ATOM 176 CG LEU A 11 -0.030 -16.210 -5.463 1.00 0.00 C ATOM 177 CD1 LEU A 11 0.747 -17.526 -5.419 1.00 0.00 C ATOM 178 CD2 LEU A 11 -0.874 -16.185 -6.734 1.00 0.00 C ATOM 0 H LEU A 11 -1.948 -15.305 -2.103 1.00 0.00 H new ATOM 0 HA LEU A 11 0.331 -16.996 -2.803 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.659 -16.895 -4.231 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.534 -15.150 -4.343 1.00 0.00 H new ATOM 0 HG LEU A 11 0.681 -15.384 -5.451 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.391 -17.598 -6.295 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.357 -17.558 -4.516 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.047 -18.362 -5.414 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.225 -16.287 -7.604 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.586 -17.010 -6.714 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.414 -15.240 -6.793 1.00 0.00 H new ATOM 190 N THR A 12 0.482 -13.702 -2.665 1.00 0.00 N ATOM 191 CA THR A 12 1.420 -12.587 -2.642 1.00 0.00 C ATOM 192 C THR A 12 2.443 -12.660 -1.515 1.00 0.00 C ATOM 193 O THR A 12 3.544 -12.133 -1.649 1.00 0.00 O ATOM 194 CB THR A 12 0.711 -11.226 -2.699 1.00 0.00 C ATOM 195 OG1 THR A 12 0.346 -10.816 -1.399 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.542 -11.283 -3.571 1.00 0.00 C ATOM 0 H THR A 12 -0.484 -13.449 -2.457 1.00 0.00 H new ATOM 0 HA THR A 12 2.000 -12.685 -3.560 1.00 0.00 H new ATOM 0 HB THR A 12 1.408 -10.511 -3.137 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.051 -11.594 -0.881 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.018 -10.303 -3.588 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.266 -11.571 -4.586 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.237 -12.017 -3.162 1.00 0.00 H new ATOM 204 N LYS A 13 2.089 -13.316 -0.402 1.00 0.00 N ATOM 205 CA LYS A 13 3.016 -13.495 0.708 1.00 0.00 C ATOM 206 C LYS A 13 4.217 -14.335 0.276 1.00 0.00 C ATOM 207 O LYS A 13 5.312 -14.175 0.809 1.00 0.00 O ATOM 208 CB LYS A 13 2.269 -14.147 1.876 1.00 0.00 C ATOM 209 CG LYS A 13 3.199 -14.394 3.063 1.00 0.00 C ATOM 210 CD LYS A 13 2.401 -14.959 4.238 1.00 0.00 C ATOM 211 CE LYS A 13 3.329 -15.164 5.434 1.00 0.00 C ATOM 212 NZ LYS A 13 2.597 -15.722 6.585 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.168 -13.728 -0.253 1.00 0.00 H new ATOM 0 HA LYS A 13 3.400 -12.526 1.029 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.444 -13.506 2.186 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.834 -15.092 1.550 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.988 -15.090 2.779 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.685 -13.463 3.356 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.593 -14.277 4.504 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.939 -15.905 3.956 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.142 -15.835 5.156 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.782 -14.213 5.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.251 -15.851 7.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.837 -15.069 6.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.186 -16.640 6.323 1.00 0.00 H new ATOM 226 N ALA A 14 4.012 -15.231 -0.695 1.00 0.00 N ATOM 227 CA ALA A 14 5.084 -16.051 -1.237 1.00 0.00 C ATOM 228 C ALA A 14 5.823 -15.315 -2.358 1.00 0.00 C ATOM 229 O ALA A 14 7.010 -15.554 -2.567 1.00 0.00 O ATOM 230 CB ALA A 14 4.491 -17.357 -1.762 1.00 0.00 C ATOM 0 H ALA A 14 3.101 -15.403 -1.121 1.00 0.00 H new ATOM 0 HA ALA A 14 5.805 -16.264 -0.448 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.287 -17.980 -2.171 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.999 -17.887 -0.947 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.764 -17.138 -2.544 1.00 0.00 H new ATOM 236 N ILE A 15 5.139 -14.420 -3.077 1.00 0.00 N ATOM 237 CA ILE A 15 5.756 -13.688 -4.174 1.00 0.00 C ATOM 238 C ILE A 15 6.691 -12.605 -3.643 1.00 0.00 C ATOM 239 O ILE A 15 7.737 -12.348 -4.239 1.00 0.00 O ATOM 240 CB ILE A 15 4.663 -13.100 -5.073 1.00 0.00 C ATOM 241 CG1 ILE A 15 3.970 -14.248 -5.813 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.248 -12.099 -6.076 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.690 -13.789 -6.514 1.00 0.00 C ATOM 0 H ILE A 15 4.159 -14.189 -2.915 1.00 0.00 H new ATOM 0 HA ILE A 15 6.362 -14.371 -4.769 1.00 0.00 H new ATOM 0 HB ILE A 15 3.943 -12.562 -4.456 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.654 -14.671 -6.549 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.731 -15.043 -5.106 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.448 -11.699 -6.700 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.730 -11.283 -5.537 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.982 -12.602 -6.706 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.232 -14.635 -7.026 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.994 -13.391 -5.776 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.931 -13.013 -7.240 1.00 0.00 H new ATOM 255 N LEU A 16 6.336 -11.962 -2.528 1.00 0.00 N ATOM 256 CA LEU A 16 7.194 -10.937 -1.942 1.00 0.00 C ATOM 257 C LEU A 16 8.474 -11.577 -1.408 1.00 0.00 C ATOM 258 O LEU A 16 9.474 -10.883 -1.229 1.00 0.00 O ATOM 259 CB LEU A 16 6.444 -10.204 -0.827 1.00 0.00 C ATOM 260 CG LEU A 16 5.773 -8.925 -1.341 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.705 -9.201 -2.397 1.00 0.00 C ATOM 262 CD2 LEU A 16 5.115 -8.205 -0.168 1.00 0.00 C ATOM 0 H LEU A 16 5.469 -12.133 -2.019 1.00 0.00 H new ATOM 0 HA LEU A 16 7.465 -10.210 -2.708 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.689 -10.865 -0.401 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.138 -9.954 -0.025 1.00 0.00 H new ATOM 0 HG LEU A 16 6.550 -8.316 -1.804 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.265 -8.259 -2.724 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.159 -9.705 -3.250 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.928 -9.836 -1.972 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.635 -7.293 -0.524 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.367 -8.856 0.285 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.872 -7.951 0.574 1.00 0.00 H new ATOM 274 N ALA A 17 8.460 -12.890 -1.151 1.00 0.00 N ATOM 275 CA ALA A 17 9.655 -13.599 -0.725 1.00 0.00 C ATOM 276 C ALA A 17 10.557 -13.893 -1.920 1.00 0.00 C ATOM 277 O ALA A 17 11.777 -13.957 -1.768 1.00 0.00 O ATOM 278 CB ALA A 17 9.247 -14.904 -0.040 1.00 0.00 C ATOM 0 H ALA A 17 7.630 -13.477 -1.233 1.00 0.00 H new ATOM 0 HA ALA A 17 10.211 -12.976 -0.024 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.140 -15.440 0.282 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.625 -14.681 0.827 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.685 -15.522 -0.740 1.00 0.00 H new ATOM 284 N VAL A 18 9.967 -14.070 -3.108 1.00 0.00 N ATOM 285 CA VAL A 18 10.729 -14.308 -4.329 1.00 0.00 C ATOM 286 C VAL A 18 11.337 -12.984 -4.793 1.00 0.00 C ATOM 287 O VAL A 18 12.421 -12.968 -5.370 1.00 0.00 O ATOM 288 CB VAL A 18 9.799 -14.883 -5.404 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.489 -14.933 -6.768 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.369 -16.298 -5.015 1.00 0.00 C ATOM 0 H VAL A 18 8.956 -14.052 -3.245 1.00 0.00 H new ATOM 0 HA VAL A 18 11.530 -15.024 -4.145 1.00 0.00 H new ATOM 0 HB VAL A 18 8.929 -14.230 -5.475 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.803 -15.345 -7.508 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.781 -13.926 -7.065 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.376 -15.564 -6.704 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.708 -16.701 -5.782 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.250 -16.934 -4.924 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.842 -16.269 -4.061 1.00 0.00 H new