USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 123 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 11 HIS : no HD1:sc= -0.394 X(o=-0.39,f=-0.037) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS :FLIP no HE2:sc= 0.0316 F(o=-0.47,f=0.032) USER MOD Single : A 21 THR OG1 : rot 69:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 140 N GLY A 8 1.307 5.122 3.621 1.00 0.00 N ATOM 141 CA GLY A 8 1.154 4.420 4.924 1.00 0.00 C ATOM 142 C GLY A 8 0.011 3.406 4.817 1.00 0.00 C ATOM 143 O GLY A 8 0.051 2.349 5.414 1.00 0.00 O ATOM 0 HA2 GLY A 8 2.082 3.914 5.189 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.946 5.139 5.716 1.00 0.00 H new ATOM 147 N ILE A 9 -1.007 3.718 4.056 1.00 0.00 N ATOM 148 CA ILE A 9 -2.150 2.771 3.908 1.00 0.00 C ATOM 149 C ILE A 9 -1.852 1.757 2.800 1.00 0.00 C ATOM 150 O ILE A 9 -2.114 0.579 2.936 1.00 0.00 O ATOM 151 CB ILE A 9 -3.345 3.643 3.525 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.692 4.572 4.691 1.00 0.00 C ATOM 153 CG2 ILE A 9 -4.548 2.752 3.209 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.345 5.844 4.149 1.00 0.00 C ATOM 0 H ILE A 9 -1.095 4.588 3.531 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.336 2.205 4.820 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.093 4.238 2.647 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.368 4.069 5.382 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.791 4.823 5.251 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.400 3.374 2.936 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.302 2.089 2.379 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.800 2.157 4.086 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.593 6.507 4.978 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.653 6.349 3.475 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.255 5.584 3.608 1.00 0.00 H new ATOM 166 N VAL A 10 -1.309 2.205 1.706 1.00 0.00 N ATOM 167 CA VAL A 10 -0.995 1.255 0.600 1.00 0.00 C ATOM 168 C VAL A 10 0.023 0.215 1.078 1.00 0.00 C ATOM 169 O VAL A 10 0.016 -0.919 0.644 1.00 0.00 O ATOM 170 CB VAL A 10 -0.405 2.112 -0.520 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.302 1.212 -1.534 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.530 2.878 -1.220 1.00 0.00 C ATOM 0 H VAL A 10 -1.069 3.180 1.527 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.877 0.710 0.263 1.00 0.00 H new ATOM 0 HB VAL A 10 0.311 2.817 -0.098 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.722 1.824 -2.332 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.102 0.663 -1.038 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.414 0.507 -1.956 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.111 3.490 -2.019 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.245 2.171 -1.641 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.037 3.520 -0.499 1.00 0.00 H new ATOM 182 N HIS A 11 0.894 0.593 1.973 1.00 0.00 N ATOM 183 CA HIS A 11 1.908 -0.375 2.483 1.00 0.00 C ATOM 184 C HIS A 11 1.271 -1.301 3.520 1.00 0.00 C ATOM 185 O HIS A 11 1.334 -2.510 3.411 1.00 0.00 O ATOM 186 CB HIS A 11 2.994 0.488 3.125 1.00 0.00 C ATOM 187 CG HIS A 11 3.818 1.138 2.049 1.00 0.00 C ATOM 188 ND1 HIS A 11 5.203 1.178 2.099 1.00 0.00 N ATOM 189 CD2 HIS A 11 3.467 1.778 0.886 1.00 0.00 C ATOM 190 CE1 HIS A 11 5.631 1.821 0.997 1.00 0.00 C ATOM 191 NE2 HIS A 11 4.614 2.208 0.223 1.00 0.00 N ATOM 0 H HIS A 11 0.948 1.530 2.373 1.00 0.00 H new ATOM 0 HA HIS A 11 2.311 -1.010 1.694 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.541 1.249 3.760 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.629 -0.124 3.765 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.455 1.926 0.538 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.671 2.002 0.767 1.00 0.00 H new ATOM 0 HE2 HIS A 11 4.666 2.710 -0.663 1.00 0.00 H new ATOM 199 N VAL A 12 0.652 -0.742 4.518 1.00 0.00 N ATOM 200 CA VAL A 12 0.000 -1.585 5.560 1.00 0.00 C ATOM 201 C VAL A 12 -0.878 -2.643 4.888 1.00 0.00 C ATOM 202 O VAL A 12 -0.933 -3.784 5.309 1.00 0.00 O ATOM 203 CB VAL A 12 -0.848 -0.613 6.380 1.00 0.00 C ATOM 204 CG1 VAL A 12 0.064 0.357 7.132 1.00 0.00 C ATOM 205 CG2 VAL A 12 -1.761 0.172 5.448 1.00 0.00 C ATOM 0 H VAL A 12 0.568 0.265 4.660 1.00 0.00 H new ATOM 0 HA VAL A 12 0.718 -2.115 6.185 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.449 -1.173 7.096 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.543 1.049 7.716 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.719 -0.203 7.799 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.667 0.917 6.418 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.367 0.866 6.031 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.157 0.730 4.732 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.414 -0.517 4.912 1.00 0.00 H new ATOM 215 N GLY A 13 -1.555 -2.275 3.832 1.00 0.00 N ATOM 216 CA GLY A 13 -2.417 -3.258 3.121 1.00 0.00 C ATOM 217 C GLY A 13 -1.527 -4.335 2.505 1.00 0.00 C ATOM 218 O GLY A 13 -1.940 -5.461 2.306 1.00 0.00 O ATOM 0 H GLY A 13 -1.547 -1.336 3.433 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.129 -3.707 3.814 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.998 -2.759 2.345 1.00 0.00 H new ATOM 222 N LYS A 14 -0.301 -3.997 2.210 1.00 0.00 N ATOM 223 CA LYS A 14 0.626 -4.999 1.616 1.00 0.00 C ATOM 224 C LYS A 14 1.171 -5.900 2.718 1.00 0.00 C ATOM 225 O LYS A 14 1.272 -7.100 2.559 1.00 0.00 O ATOM 226 CB LYS A 14 1.742 -4.174 0.972 1.00 0.00 C ATOM 227 CG LYS A 14 2.916 -5.084 0.594 1.00 0.00 C ATOM 228 CD LYS A 14 4.228 -4.425 1.027 1.00 0.00 C ATOM 229 CE LYS A 14 4.269 -4.316 2.550 1.00 0.00 C ATOM 230 NZ LYS A 14 5.211 -3.195 2.831 1.00 0.00 N ATOM 0 H LYS A 14 0.098 -3.069 2.355 1.00 0.00 H new ATOM 0 HA LYS A 14 0.142 -5.647 0.885 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.364 -3.666 0.084 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.078 -3.401 1.662 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.808 -6.056 1.076 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.922 -5.261 -0.482 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.076 -5.011 0.671 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.315 -3.435 0.579 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.279 -4.111 2.958 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.615 -5.245 3.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.292 -3.059 3.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.147 -3.421 2.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.853 -2.322 2.393 1.00 0.00 H new ATOM 244 N THR A 15 1.507 -5.336 3.841 1.00 0.00 N ATOM 245 CA THR A 15 2.021 -6.175 4.953 1.00 0.00 C ATOM 246 C THR A 15 1.078 -7.360 5.152 1.00 0.00 C ATOM 247 O THR A 15 1.461 -8.401 5.647 1.00 0.00 O ATOM 248 CB THR A 15 2.012 -5.264 6.181 1.00 0.00 C ATOM 249 OG1 THR A 15 3.064 -4.316 6.072 1.00 0.00 O ATOM 250 CG2 THR A 15 2.206 -6.105 7.444 1.00 0.00 C ATOM 0 H THR A 15 1.448 -4.337 4.036 1.00 0.00 H new ATOM 0 HA THR A 15 3.019 -6.571 4.763 1.00 0.00 H new ATOM 0 HB THR A 15 1.057 -4.741 6.240 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.059 -3.730 6.857 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.199 -5.455 8.319 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.397 -6.831 7.526 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.160 -6.629 7.389 1.00 0.00 H new ATOM 258 N ILE A 16 -0.157 -7.207 4.751 1.00 0.00 N ATOM 259 CA ILE A 16 -1.133 -8.323 4.897 1.00 0.00 C ATOM 260 C ILE A 16 -1.043 -9.248 3.695 1.00 0.00 C ATOM 261 O ILE A 16 -0.794 -10.415 3.840 1.00 0.00 O ATOM 262 CB ILE A 16 -2.507 -7.656 4.976 1.00 0.00 C ATOM 263 CG1 ILE A 16 -2.599 -6.835 6.265 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.597 -8.729 4.978 1.00 0.00 C ATOM 265 CD1 ILE A 16 -3.423 -5.571 6.008 1.00 0.00 C ATOM 0 H ILE A 16 -0.530 -6.357 4.329 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.939 -8.931 5.781 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.644 -7.002 4.115 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.060 -7.428 7.054 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.600 -6.567 6.610 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.576 -8.253 5.034 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.531 -9.316 4.062 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.462 -9.383 5.839 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.489 -4.987 6.926 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.943 -4.975 5.232 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -4.425 -5.850 5.683 1.00 0.00 H new ATOM 277 N HIS A 17 -1.230 -8.746 2.511 1.00 0.00 N ATOM 278 CA HIS A 17 -1.132 -9.637 1.324 1.00 0.00 C ATOM 279 C HIS A 17 0.088 -10.541 1.463 1.00 0.00 C ATOM 280 O HIS A 17 0.047 -11.709 1.144 1.00 0.00 O ATOM 281 CB HIS A 17 -0.947 -8.704 0.146 1.00 0.00 C ATOM 282 CG HIS A 17 -2.270 -8.100 -0.237 1.00 0.00 C ATOM 283 ND1 HIS A 17 -2.738 -6.810 -0.185 1.00 0.00 N flip ATOM 284 CD2 HIS A 17 -3.309 -8.859 -0.752 1.00 0.00 C flip ATOM 285 CE1 HIS A 17 -4.046 -6.768 -0.659 1.00 0.00 C flip ATOM 286 NE2 HIS A 17 -4.341 -8.029 -0.988 1.00 0.00 N flip ATOM 0 H HIS A 17 -1.444 -7.769 2.313 1.00 0.00 H new ATOM 0 HA HIS A 17 -2.009 -10.274 1.210 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.238 -7.917 0.402 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.527 -9.249 -0.699 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -2.208 -6.005 0.150 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -3.293 -9.924 -0.931 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.685 -5.902 -0.743 1.00 0.00 H new ATOM 294 N ARG A 18 1.174 -10.009 1.950 1.00 0.00 N ATOM 295 CA ARG A 18 2.384 -10.850 2.122 1.00 0.00 C ATOM 296 C ARG A 18 2.183 -11.755 3.327 1.00 0.00 C ATOM 297 O ARG A 18 2.342 -12.957 3.250 1.00 0.00 O ATOM 298 CB ARG A 18 3.535 -9.869 2.354 1.00 0.00 C ATOM 299 CG ARG A 18 4.858 -10.527 1.960 1.00 0.00 C ATOM 300 CD ARG A 18 5.910 -9.446 1.701 1.00 0.00 C ATOM 301 NE ARG A 18 7.058 -9.810 2.576 1.00 0.00 N ATOM 302 CZ ARG A 18 7.673 -10.949 2.404 1.00 0.00 C ATOM 303 NH1 ARG A 18 8.333 -11.173 1.302 1.00 0.00 N ATOM 304 NH2 ARG A 18 7.624 -11.864 3.335 1.00 0.00 N ATOM 0 H ARG A 18 1.273 -9.034 2.234 1.00 0.00 H new ATOM 0 HA ARG A 18 2.587 -11.487 1.261 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.379 -8.964 1.767 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.564 -9.569 3.401 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.195 -11.194 2.753 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.721 -11.137 1.067 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.204 -9.425 0.652 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.526 -8.455 1.945 1.00 0.00 H new ATOM 0 HE ARG A 18 7.364 -9.170 3.309 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.369 -10.459 0.575 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.814 -12.063 1.167 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.106 -11.689 4.196 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.104 -12.754 3.201 1.00 0.00 H new ATOM 318 N LEU A 19 1.798 -11.194 4.436 1.00 0.00 N ATOM 319 CA LEU A 19 1.551 -12.039 5.627 1.00 0.00 C ATOM 320 C LEU A 19 0.392 -12.982 5.315 1.00 0.00 C ATOM 321 O LEU A 19 0.160 -13.950 6.012 1.00 0.00 O ATOM 322 CB LEU A 19 1.174 -11.066 6.744 1.00 0.00 C ATOM 323 CG LEU A 19 0.548 -11.841 7.905 1.00 0.00 C ATOM 324 CD1 LEU A 19 1.135 -11.348 9.229 1.00 0.00 C ATOM 325 CD2 LEU A 19 -0.966 -11.620 7.906 1.00 0.00 C ATOM 0 H LEU A 19 1.645 -10.194 4.567 1.00 0.00 H new ATOM 0 HA LEU A 19 2.412 -12.644 5.912 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.058 -10.528 7.086 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.472 -10.320 6.370 1.00 0.00 H new ATOM 0 HG LEU A 19 0.763 -12.903 7.788 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.687 -11.902 10.054 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.214 -11.505 9.230 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.923 -10.285 9.348 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.414 -12.172 8.733 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.178 -10.557 8.022 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.386 -11.974 6.964 1.00 0.00 H new ATOM 337 N VAL A 20 -0.348 -12.704 4.267 1.00 0.00 N ATOM 338 CA VAL A 20 -1.498 -13.595 3.924 1.00 0.00 C ATOM 339 C VAL A 20 -1.141 -14.514 2.750 1.00 0.00 C ATOM 340 O VAL A 20 -1.531 -15.663 2.709 1.00 0.00 O ATOM 341 CB VAL A 20 -2.658 -12.645 3.587 1.00 0.00 C ATOM 342 CG1 VAL A 20 -2.829 -12.520 2.075 1.00 0.00 C ATOM 343 CG2 VAL A 20 -3.950 -13.200 4.188 1.00 0.00 C ATOM 0 H VAL A 20 -0.207 -11.909 3.643 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.766 -14.262 4.743 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.437 -11.661 4.001 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.655 -11.843 1.857 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.912 -12.126 1.636 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.042 -13.501 1.651 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.778 -12.531 3.953 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.151 -14.187 3.770 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.843 -13.279 5.270 1.00 0.00 H new ATOM 353 N THR A 21 -0.405 -14.016 1.801 1.00 0.00 N ATOM 354 CA THR A 21 -0.027 -14.859 0.633 1.00 0.00 C ATOM 355 C THR A 21 1.026 -15.893 1.046 1.00 0.00 C ATOM 356 O THR A 21 1.467 -16.695 0.247 1.00 0.00 O ATOM 357 CB THR A 21 0.552 -13.880 -0.389 1.00 0.00 C ATOM 358 OG1 THR A 21 -0.462 -12.975 -0.801 1.00 0.00 O ATOM 359 CG2 THR A 21 1.072 -14.653 -1.602 1.00 0.00 C ATOM 0 H THR A 21 -0.047 -13.061 1.782 1.00 0.00 H new ATOM 0 HA THR A 21 -0.875 -15.414 0.231 1.00 0.00 H new ATOM 0 HB THR A 21 1.374 -13.325 0.064 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.688 -12.377 -0.058 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.484 -13.954 -2.330 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.850 -15.347 -1.285 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.253 -15.209 -2.057 1.00 0.00 H new ATOM 367 N GLY A 22 1.432 -15.880 2.287 1.00 0.00 N ATOM 368 CA GLY A 22 2.454 -16.862 2.746 1.00 0.00 C ATOM 369 C GLY A 22 1.759 -18.138 3.221 1.00 0.00 C ATOM 370 O GLY A 22 2.122 -18.630 4.277 1.00 0.00 O ATOM 371 OXT GLY A 22 0.874 -18.603 2.521 1.00 0.00 O ATOM 0 H GLY A 22 1.100 -15.232 3.002 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.143 -17.092 1.934 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.046 -16.435 3.555 1.00 0.00 H new