USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 121 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -149:sc= -0.0891 (180deg=-0.58) USER MOD Single : A 15 LYS NZ :NH3+ -151:sc= -0.359 (180deg=-2.24!) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 8 12.878 -2.148 1.270 1.00 0.00 N ATOM 127 CA LEU A 8 14.049 -2.664 0.564 1.00 0.00 C ATOM 128 C LEU A 8 15.162 -1.619 0.537 1.00 0.00 C ATOM 129 O LEU A 8 16.348 -1.951 0.624 1.00 0.00 O ATOM 130 CB LEU A 8 13.678 -3.037 -0.874 1.00 0.00 C ATOM 131 CG LEU A 8 12.561 -4.087 -0.866 1.00 0.00 C ATOM 132 CD1 LEU A 8 11.436 -3.648 -1.803 1.00 0.00 C ATOM 133 CD2 LEU A 8 13.121 -5.428 -1.344 1.00 0.00 C ATOM 0 HA LEU A 8 14.400 -3.550 1.093 1.00 0.00 H new ATOM 0 HB2 LEU A 8 13.352 -2.150 -1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.552 -3.427 -1.396 1.00 0.00 H new ATOM 0 HG LEU A 8 12.171 -4.191 0.146 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.643 -4.396 -1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.035 -2.691 -1.467 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.826 -3.543 -2.815 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.328 -6.176 -1.339 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.511 -5.319 -2.356 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.923 -5.745 -0.678 1.00 0.00 H new ATOM 145 N LEU A 9 14.774 -0.355 0.411 1.00 0.00 N ATOM 146 CA LEU A 9 15.740 0.734 0.359 1.00 0.00 C ATOM 147 C LEU A 9 16.640 0.720 1.588 1.00 0.00 C ATOM 148 O LEU A 9 17.858 0.862 1.474 1.00 0.00 O ATOM 149 CB LEU A 9 15.005 2.080 0.277 1.00 0.00 C ATOM 150 CG LEU A 9 15.987 3.192 -0.121 1.00 0.00 C ATOM 151 CD1 LEU A 9 16.547 2.913 -1.521 1.00 0.00 C ATOM 152 CD2 LEU A 9 15.260 4.543 -0.124 1.00 0.00 C ATOM 0 H LEU A 9 13.800 -0.060 0.343 1.00 0.00 H new ATOM 0 HA LEU A 9 16.359 0.600 -0.528 1.00 0.00 H new ATOM 0 HB2 LEU A 9 14.197 2.019 -0.452 1.00 0.00 H new ATOM 0 HB3 LEU A 9 14.549 2.314 1.239 1.00 0.00 H new ATOM 0 HG LEU A 9 16.806 3.220 0.597 1.00 0.00 H new ATOM 0 HD11 LEU A 9 17.243 3.704 -1.799 1.00 0.00 H new ATOM 0 HD12 LEU A 9 17.068 1.955 -1.520 1.00 0.00 H new ATOM 0 HD13 LEU A 9 15.729 2.880 -2.240 1.00 0.00 H new ATOM 0 HD21 LEU A 9 15.958 5.331 -0.407 1.00 0.00 H new ATOM 0 HD22 LEU A 9 14.438 4.512 -0.839 1.00 0.00 H new ATOM 0 HD23 LEU A 9 14.867 4.747 0.872 1.00 0.00 H new ATOM 164 N LYS A 10 16.043 0.541 2.764 1.00 0.00 N ATOM 165 CA LYS A 10 16.810 0.512 4.001 1.00 0.00 C ATOM 166 C LYS A 10 17.849 -0.595 3.955 1.00 0.00 C ATOM 167 O LYS A 10 18.892 -0.510 4.601 1.00 0.00 O ATOM 168 CB LYS A 10 15.869 0.264 5.175 1.00 0.00 C ATOM 169 CG LYS A 10 14.962 1.481 5.379 1.00 0.00 C ATOM 170 CD LYS A 10 15.510 2.335 6.520 1.00 0.00 C ATOM 171 CE LYS A 10 15.500 1.518 7.809 1.00 0.00 C ATOM 172 NZ LYS A 10 15.327 2.434 8.971 1.00 0.00 N1+ ATOM 0 H LYS A 10 15.038 0.415 2.884 1.00 0.00 H new ATOM 0 HA LYS A 10 17.316 1.470 4.122 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.265 -0.624 4.988 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.445 0.072 6.080 1.00 0.00 H new ATOM 0 HG2 LYS A 10 14.911 2.068 4.462 1.00 0.00 H new ATOM 0 HG3 LYS A 10 13.946 1.158 5.607 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.524 2.662 6.291 1.00 0.00 H new ATOM 0 HD3 LYS A 10 14.905 3.234 6.640 1.00 0.00 H new ATOM 0 HE2 LYS A 10 14.692 0.787 7.784 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.431 0.960 7.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 15.320 1.880 9.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 16.113 3.115 8.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.427 2.947 8.877 1.00 0.00 H new ATOM 186 N LYS A 11 17.548 -1.635 3.190 1.00 0.00 N ATOM 187 CA LYS A 11 18.444 -2.760 3.058 1.00 0.00 C ATOM 188 C LYS A 11 19.411 -2.519 1.900 1.00 0.00 C ATOM 189 O LYS A 11 20.607 -2.791 2.001 1.00 0.00 O ATOM 190 CB LYS A 11 17.634 -4.041 2.810 1.00 0.00 C ATOM 191 CG LYS A 11 17.026 -4.560 4.129 1.00 0.00 C ATOM 192 CD LYS A 11 16.338 -3.421 4.900 1.00 0.00 C ATOM 193 CE LYS A 11 15.149 -3.982 5.687 1.00 0.00 C ATOM 194 NZ LYS A 11 14.076 -4.382 4.734 1.00 0.00 N1+ ATOM 0 H LYS A 11 16.685 -1.717 2.652 1.00 0.00 H new ATOM 0 HA LYS A 11 19.016 -2.874 3.979 1.00 0.00 H new ATOM 0 HB2 LYS A 11 16.840 -3.842 2.090 1.00 0.00 H new ATOM 0 HB3 LYS A 11 18.276 -4.806 2.373 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.304 -5.349 3.916 1.00 0.00 H new ATOM 0 HG3 LYS A 11 17.808 -5.002 4.746 1.00 0.00 H new ATOM 0 HD2 LYS A 11 17.047 -2.948 5.580 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.998 -2.651 4.207 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.463 -4.840 6.281 1.00 0.00 H new ATOM 0 HE3 LYS A 11 14.773 -3.233 6.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.147 -4.259 5.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.128 -3.787 3.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.202 -5.379 4.468 1.00 0.00 H new ATOM 208 N LEU A 12 18.882 -2.002 0.799 1.00 0.00 N ATOM 209 CA LEU A 12 19.702 -1.728 -0.381 1.00 0.00 C ATOM 210 C LEU A 12 20.628 -0.540 -0.149 1.00 0.00 C ATOM 211 O LEU A 12 21.668 -0.422 -0.797 1.00 0.00 O ATOM 212 CB LEU A 12 18.805 -1.447 -1.589 1.00 0.00 C ATOM 213 CG LEU A 12 18.148 -2.752 -2.053 1.00 0.00 C ATOM 214 CD1 LEU A 12 16.917 -2.430 -2.901 1.00 0.00 C ATOM 215 CD2 LEU A 12 19.140 -3.564 -2.888 1.00 0.00 C ATOM 0 H LEU A 12 17.896 -1.764 0.695 1.00 0.00 H new ATOM 0 HA LEU A 12 20.314 -2.609 -0.574 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.040 -0.716 -1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.393 -1.015 -2.399 1.00 0.00 H new ATOM 0 HG LEU A 12 17.850 -3.333 -1.180 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.450 -3.358 -3.231 1.00 0.00 H new ATOM 0 HD12 LEU A 12 16.206 -1.857 -2.307 1.00 0.00 H new ATOM 0 HD13 LEU A 12 17.217 -1.846 -3.771 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.668 -4.490 -3.215 1.00 0.00 H new ATOM 0 HD22 LEU A 12 19.443 -2.984 -3.760 1.00 0.00 H new ATOM 0 HD23 LEU A 12 20.018 -3.797 -2.285 1.00 0.00 H new ATOM 227 N ARG A 13 20.255 0.345 0.764 1.00 0.00 N ATOM 228 CA ARG A 13 21.084 1.512 1.024 1.00 0.00 C ATOM 229 C ARG A 13 22.460 1.095 1.539 1.00 0.00 C ATOM 230 O ARG A 13 23.468 1.705 1.178 1.00 0.00 O ATOM 231 CB ARG A 13 20.400 2.457 2.022 1.00 0.00 C ATOM 232 CG ARG A 13 20.263 1.788 3.397 1.00 0.00 C ATOM 233 CD ARG A 13 21.273 2.404 4.374 1.00 0.00 C ATOM 234 NE ARG A 13 20.595 3.188 5.405 1.00 0.00 N ATOM 235 CZ ARG A 13 19.943 2.602 6.409 1.00 0.00 C ATOM 236 NH1 ARG A 13 19.424 3.331 7.360 1.00 0.00 N1+ ATOM 237 NH2 ARG A 13 19.799 1.303 6.424 1.00 0.00 N ATOM 0 H ARG A 13 19.405 0.281 1.325 1.00 0.00 H new ATOM 0 HA ARG A 13 21.217 2.047 0.083 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.979 3.376 2.115 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.415 2.737 1.649 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.249 1.918 3.776 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.435 0.715 3.309 1.00 0.00 H new ATOM 0 HD2 ARG A 13 21.861 1.614 4.841 1.00 0.00 H new ATOM 0 HD3 ARG A 13 21.970 3.040 3.829 1.00 0.00 H new ATOM 0 HE ARG A 13 20.622 4.206 5.355 1.00 0.00 H new ATOM 0 HH11 ARG A 13 19.518 4.346 7.333 1.00 0.00 H new ATOM 0 HH12 ARG A 13 18.925 2.885 8.129 1.00 0.00 H new ATOM 0 HH21 ARG A 13 20.186 0.738 5.668 1.00 0.00 H new ATOM 0 HH22 ARG A 13 19.300 0.854 7.192 1.00 0.00 H new ATOM 251 N LEU A 14 22.520 0.054 2.370 1.00 0.00 N ATOM 252 CA LEU A 14 23.804 -0.404 2.893 1.00 0.00 C ATOM 253 C LEU A 14 24.723 -0.856 1.766 1.00 0.00 C ATOM 254 O LEU A 14 25.916 -1.059 1.978 1.00 0.00 O ATOM 255 CB LEU A 14 23.606 -1.570 3.860 1.00 0.00 C ATOM 256 CG LEU A 14 22.673 -1.142 4.998 1.00 0.00 C ATOM 257 CD1 LEU A 14 21.321 -1.843 4.865 1.00 0.00 C ATOM 258 CD2 LEU A 14 23.303 -1.523 6.335 1.00 0.00 C ATOM 0 H LEU A 14 21.711 -0.478 2.690 1.00 0.00 H new ATOM 0 HA LEU A 14 24.260 0.436 3.417 1.00 0.00 H new ATOM 0 HB2 LEU A 14 23.184 -2.425 3.332 1.00 0.00 H new ATOM 0 HB3 LEU A 14 24.567 -1.887 4.264 1.00 0.00 H new ATOM 0 HG LEU A 14 22.523 -0.064 4.947 1.00 0.00 H new ATOM 0 HD11 LEU A 14 20.667 -1.530 5.679 1.00 0.00 H new ATOM 0 HD12 LEU A 14 20.865 -1.577 3.911 1.00 0.00 H new ATOM 0 HD13 LEU A 14 21.465 -2.923 4.909 1.00 0.00 H new ATOM 0 HD21 LEU A 14 22.643 -1.220 7.148 1.00 0.00 H new ATOM 0 HD22 LEU A 14 23.453 -2.602 6.372 1.00 0.00 H new ATOM 0 HD23 LEU A 14 24.264 -1.019 6.441 1.00 0.00 H new ATOM 270 N LYS A 15 24.172 -1.025 0.570 1.00 0.00 N ATOM 271 CA LYS A 15 24.980 -1.459 -0.561 1.00 0.00 C ATOM 272 C LYS A 15 25.623 -0.261 -1.241 1.00 0.00 C ATOM 273 O LYS A 15 26.768 -0.336 -1.694 1.00 0.00 O ATOM 274 CB LYS A 15 24.128 -2.231 -1.572 1.00 0.00 C ATOM 275 CG LYS A 15 23.948 -3.677 -1.095 1.00 0.00 C ATOM 276 CD LYS A 15 22.835 -3.746 -0.034 1.00 0.00 C ATOM 277 CE LYS A 15 23.379 -4.342 1.276 1.00 0.00 C ATOM 278 NZ LYS A 15 24.254 -5.513 0.976 1.00 0.00 N1+ ATOM 0 H LYS A 15 23.186 -0.871 0.361 1.00 0.00 H new ATOM 0 HA LYS A 15 25.761 -2.120 -0.185 1.00 0.00 H new ATOM 0 HB2 LYS A 15 23.156 -1.751 -1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 15 24.606 -2.217 -2.551 1.00 0.00 H new ATOM 0 HG2 LYS A 15 23.697 -4.319 -1.940 1.00 0.00 H new ATOM 0 HG3 LYS A 15 24.883 -4.050 -0.678 1.00 0.00 H new ATOM 0 HD2 LYS A 15 22.437 -2.748 0.151 1.00 0.00 H new ATOM 0 HD3 LYS A 15 22.009 -4.355 -0.403 1.00 0.00 H new ATOM 0 HE2 LYS A 15 23.943 -3.586 1.823 1.00 0.00 H new ATOM 0 HE3 LYS A 15 22.553 -4.649 1.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 24.221 -6.184 1.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 23.919 -5.984 0.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 25.232 -5.189 0.837 1.00 0.00 H new ATOM 292 N ILE A 16 24.872 0.834 -1.333 1.00 0.00 N ATOM 293 CA ILE A 16 25.365 2.038 -1.984 1.00 0.00 C ATOM 294 C ILE A 16 25.837 3.083 -0.970 1.00 0.00 C ATOM 295 O ILE A 16 26.709 3.897 -1.274 1.00 0.00 O ATOM 296 CB ILE A 16 24.263 2.612 -2.902 1.00 0.00 C ATOM 297 CG1 ILE A 16 23.839 4.023 -2.464 1.00 0.00 C ATOM 298 CG2 ILE A 16 23.035 1.698 -2.879 1.00 0.00 C ATOM 299 CD1 ILE A 16 22.865 3.929 -1.287 1.00 0.00 C ATOM 0 H ILE A 16 23.924 0.909 -0.965 1.00 0.00 H new ATOM 0 HA ILE A 16 26.234 1.773 -2.586 1.00 0.00 H new ATOM 0 HB ILE A 16 24.674 2.669 -3.910 1.00 0.00 H new ATOM 0 HG12 ILE A 16 24.716 4.604 -2.177 1.00 0.00 H new ATOM 0 HG13 ILE A 16 23.369 4.546 -3.296 1.00 0.00 H new ATOM 0 HG21 ILE A 16 22.263 2.110 -3.529 1.00 0.00 H new ATOM 0 HG22 ILE A 16 23.314 0.705 -3.231 1.00 0.00 H new ATOM 0 HG23 ILE A 16 22.653 1.628 -1.861 1.00 0.00 H new ATOM 0 HD11 ILE A 16 22.567 4.932 -0.980 1.00 0.00 H new ATOM 0 HD12 ILE A 16 21.983 3.365 -1.589 1.00 0.00 H new ATOM 0 HD13 ILE A 16 23.351 3.423 -0.452 1.00 0.00 H new ATOM 311 N ALA A 17 25.250 3.071 0.211 1.00 0.00 N ATOM 312 CA ALA A 17 25.604 4.046 1.249 1.00 0.00 C ATOM 313 C ALA A 17 26.823 3.606 2.056 1.00 0.00 C ATOM 314 O ALA A 17 27.142 4.216 3.079 1.00 0.00 O ATOM 315 CB ALA A 17 24.425 4.253 2.202 1.00 0.00 C ATOM 0 H ALA A 17 24.528 2.404 0.484 1.00 0.00 H new ATOM 0 HA ALA A 17 25.848 4.980 0.742 1.00 0.00 H new ATOM 0 HB1 ALA A 17 24.699 4.978 2.968 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.566 4.623 1.643 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.169 3.305 2.675 1.00 0.00 H new ATOM 321 N PHE A 18 27.504 2.563 1.599 1.00 0.00 N ATOM 322 CA PHE A 18 28.694 2.072 2.293 1.00 0.00 C ATOM 323 C PHE A 18 29.905 2.276 1.403 1.00 0.00 C ATOM 324 O PHE A 18 31.032 1.916 1.755 1.00 0.00 O ATOM 325 CB PHE A 18 28.547 0.578 2.620 1.00 0.00 C ATOM 326 CG PHE A 18 28.692 0.352 4.103 1.00 0.00 C ATOM 327 CD1 PHE A 18 27.695 -0.345 4.794 1.00 0.00 C ATOM 328 CD2 PHE A 18 29.824 0.819 4.785 1.00 0.00 C ATOM 329 CE1 PHE A 18 27.824 -0.572 6.166 1.00 0.00 C ATOM 330 CE2 PHE A 18 29.950 0.594 6.162 1.00 0.00 C ATOM 331 CZ PHE A 18 28.954 -0.103 6.849 1.00 0.00 C ATOM 0 H PHE A 18 27.258 2.042 0.757 1.00 0.00 H new ATOM 0 HA PHE A 18 28.816 2.624 3.225 1.00 0.00 H new ATOM 0 HB2 PHE A 18 27.574 0.219 2.284 1.00 0.00 H new ATOM 0 HB3 PHE A 18 29.302 0.005 2.082 1.00 0.00 H new ATOM 0 HD1 PHE A 18 26.825 -0.708 4.266 1.00 0.00 H new ATOM 0 HD2 PHE A 18 30.597 1.351 4.250 1.00 0.00 H new ATOM 0 HE1 PHE A 18 27.054 -1.108 6.700 1.00 0.00 H new ATOM 0 HE2 PHE A 18 30.817 0.959 6.692 1.00 0.00 H new ATOM 0 HZ PHE A 18 29.055 -0.281 7.909 1.00 0.00 H new