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= -0.35 X(o=-0.35,f=-0.0079) USER MOD Single : A 14 LYS NZ :NH3+ -141:sc= -0.316 (180deg=-1.95!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.032 X(o=-0.032,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 140 N GLY A 8 1.279 5.450 3.496 1.00 0.00 N ATOM 141 CA GLY A 8 1.327 4.745 4.805 1.00 0.00 C ATOM 142 C GLY A 8 0.335 3.577 4.787 1.00 0.00 C ATOM 143 O GLY A 8 0.584 2.532 5.351 1.00 0.00 O ATOM 0 HA2 GLY A 8 2.335 4.378 4.997 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.080 5.435 5.612 1.00 0.00 H new ATOM 147 N ILE A 9 -0.790 3.752 4.143 1.00 0.00 N ATOM 148 CA ILE A 9 -1.803 2.658 4.088 1.00 0.00 C ATOM 149 C ILE A 9 -1.496 1.705 2.930 1.00 0.00 C ATOM 150 O ILE A 9 -1.623 0.504 3.051 1.00 0.00 O ATOM 151 CB ILE A 9 -3.139 3.372 3.867 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.631 3.958 5.193 1.00 0.00 C ATOM 153 CG2 ILE A 9 -4.177 2.377 3.339 1.00 0.00 C ATOM 154 CD1 ILE A 9 -2.561 4.881 5.781 1.00 0.00 C ATOM 0 H ILE A 9 -1.051 4.607 3.652 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.810 2.053 4.994 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.001 4.172 3.140 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.556 4.513 5.035 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.857 3.155 5.894 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.126 2.890 3.183 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.832 1.958 2.394 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.313 1.574 4.064 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.916 5.295 6.724 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.647 4.314 5.955 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.357 5.692 5.083 1.00 0.00 H new ATOM 166 N VAL A 10 -1.095 2.228 1.808 1.00 0.00 N ATOM 167 CA VAL A 10 -0.781 1.339 0.652 1.00 0.00 C ATOM 168 C VAL A 10 0.354 0.383 1.021 1.00 0.00 C ATOM 169 O VAL A 10 0.225 -0.820 0.913 1.00 0.00 O ATOM 170 CB VAL A 10 -0.354 2.274 -0.481 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.373 1.473 -1.564 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.594 2.935 -1.090 1.00 0.00 C ATOM 0 H VAL A 10 -0.971 3.226 1.639 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.635 0.726 0.362 1.00 0.00 H new ATOM 0 HB VAL A 10 0.314 3.039 -0.084 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.676 2.142 -2.370 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.256 0.999 -1.135 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.294 0.707 -1.960 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.291 3.602 -1.898 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.259 2.167 -1.484 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.115 3.508 -0.323 1.00 0.00 H new ATOM 182 N HIS A 11 1.465 0.906 1.463 1.00 0.00 N ATOM 183 CA HIS A 11 2.601 0.020 1.843 1.00 0.00 C ATOM 184 C HIS A 11 2.144 -0.998 2.886 1.00 0.00 C ATOM 185 O HIS A 11 2.194 -2.191 2.670 1.00 0.00 O ATOM 186 CB HIS A 11 3.653 0.952 2.436 1.00 0.00 C ATOM 187 CG HIS A 11 4.327 1.715 1.329 1.00 0.00 C ATOM 188 ND1 HIS A 11 5.701 1.691 1.146 1.00 0.00 N ATOM 189 CD2 HIS A 11 3.830 2.525 0.339 1.00 0.00 C ATOM 190 CE1 HIS A 11 5.981 2.466 0.081 1.00 0.00 C ATOM 191 NE2 HIS A 11 4.876 2.998 -0.448 1.00 0.00 N ATOM 0 H HIS A 11 1.635 1.905 1.577 1.00 0.00 H new ATOM 0 HA HIS A 11 2.988 -0.541 0.993 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.187 1.644 3.138 1.00 0.00 H new ATOM 0 HB3 HIS A 11 4.390 0.377 2.997 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.786 2.760 0.193 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.977 2.637 -0.299 1.00 0.00 H new ATOM 0 HE2 HIS A 11 4.812 3.618 -1.255 1.00 0.00 H new ATOM 199 N VAL A 12 1.693 -0.533 4.016 1.00 0.00 N ATOM 200 CA VAL A 12 1.229 -1.477 5.070 1.00 0.00 C ATOM 201 C VAL A 12 0.298 -2.516 4.444 1.00 0.00 C ATOM 202 O VAL A 12 0.332 -3.686 4.781 1.00 0.00 O ATOM 203 CB VAL A 12 0.482 -0.606 6.082 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.470 0.327 6.783 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.575 0.220 5.365 1.00 0.00 C ATOM 0 H VAL A 12 1.625 0.456 4.256 1.00 0.00 H new ATOM 0 HA VAL A 12 2.046 -2.022 5.544 1.00 0.00 H new ATOM 0 HB VAL A 12 0.000 -1.246 6.821 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.936 0.947 7.504 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.224 -0.265 7.302 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.955 0.965 6.044 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.105 0.839 6.088 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.096 0.859 4.623 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.282 -0.445 4.869 1.00 0.00 H new ATOM 215 N GLY A 13 -0.523 -2.099 3.519 1.00 0.00 N ATOM 216 CA GLY A 13 -1.440 -3.061 2.854 1.00 0.00 C ATOM 217 C GLY A 13 -0.610 -4.192 2.249 1.00 0.00 C ATOM 218 O GLY A 13 -1.072 -5.306 2.106 1.00 0.00 O ATOM 0 H GLY A 13 -0.597 -1.134 3.197 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.155 -3.460 3.573 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.016 -2.558 2.077 1.00 0.00 H new ATOM 222 N LYS A 14 0.619 -3.915 1.901 1.00 0.00 N ATOM 223 CA LYS A 14 1.479 -4.982 1.315 1.00 0.00 C ATOM 224 C LYS A 14 1.822 -6.008 2.391 1.00 0.00 C ATOM 225 O LYS A 14 1.881 -7.194 2.137 1.00 0.00 O ATOM 226 CB LYS A 14 2.740 -4.265 0.831 1.00 0.00 C ATOM 227 CG LYS A 14 3.738 -5.294 0.297 1.00 0.00 C ATOM 228 CD LYS A 14 4.882 -5.460 1.299 1.00 0.00 C ATOM 229 CE LYS A 14 5.918 -4.356 1.077 1.00 0.00 C ATOM 230 NZ LYS A 14 6.441 -4.590 -0.297 1.00 0.00 N ATOM 0 H LYS A 14 1.062 -3.001 1.997 1.00 0.00 H new ATOM 0 HA LYS A 14 0.987 -5.515 0.501 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.487 -3.549 0.050 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.187 -3.700 1.649 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.240 -6.250 0.135 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.129 -4.971 -0.668 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.497 -5.413 2.318 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.346 -6.439 1.178 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.467 -3.368 1.165 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.716 -4.409 1.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.465 -4.410 -0.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.258 -5.575 -0.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.966 -3.948 -0.963 1.00 0.00 H new ATOM 244 N THR A 15 2.033 -5.560 3.594 1.00 0.00 N ATOM 245 CA THR A 15 2.356 -6.510 4.692 1.00 0.00 C ATOM 246 C THR A 15 1.205 -7.504 4.856 1.00 0.00 C ATOM 247 O THR A 15 1.344 -8.534 5.485 1.00 0.00 O ATOM 248 CB THR A 15 2.498 -5.640 5.942 1.00 0.00 C ATOM 249 OG1 THR A 15 3.581 -4.736 5.767 1.00 0.00 O ATOM 250 CG2 THR A 15 2.766 -6.531 7.156 1.00 0.00 C ATOM 0 H THR A 15 1.996 -4.577 3.865 1.00 0.00 H new ATOM 0 HA THR A 15 3.261 -7.086 4.500 1.00 0.00 H new ATOM 0 HB THR A 15 1.578 -5.078 6.102 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.672 -4.176 6.566 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.867 -5.911 8.047 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.936 -7.224 7.289 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.686 -7.093 6.999 1.00 0.00 H new ATOM 258 N ILE A 16 0.068 -7.200 4.287 1.00 0.00 N ATOM 259 CA ILE A 16 -1.096 -8.127 4.404 1.00 0.00 C ATOM 260 C ILE A 16 -1.042 -9.190 3.320 1.00 0.00 C ATOM 261 O ILE A 16 -1.054 -10.355 3.610 1.00 0.00 O ATOM 262 CB ILE A 16 -2.334 -7.247 4.232 1.00 0.00 C ATOM 263 CG1 ILE A 16 -2.398 -6.228 5.372 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.587 -8.123 4.262 1.00 0.00 C ATOM 265 CD1 ILE A 16 -3.547 -5.250 5.115 1.00 0.00 C ATOM 0 H ILE A 16 -0.105 -6.352 3.747 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.102 -8.652 5.359 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.278 -6.722 3.278 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.546 -6.739 6.323 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.455 -5.687 5.444 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.471 -7.498 4.140 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.542 -8.850 3.451 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.642 -8.646 5.217 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.594 -4.523 5.926 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.379 -4.731 4.172 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -4.487 -5.799 5.064 1.00 0.00 H new ATOM 277 N HIS A 17 -0.985 -8.813 2.078 1.00 0.00 N ATOM 278 CA HIS A 17 -0.930 -9.847 1.008 1.00 0.00 C ATOM 279 C HIS A 17 0.034 -10.960 1.409 1.00 0.00 C ATOM 280 O HIS A 17 -0.280 -12.128 1.326 1.00 0.00 O ATOM 281 CB HIS A 17 -0.404 -9.121 -0.214 1.00 0.00 C ATOM 282 CG HIS A 17 -1.516 -8.340 -0.861 1.00 0.00 C ATOM 283 ND1 HIS A 17 -1.409 -7.830 -2.146 1.00 0.00 N ATOM 284 CD2 HIS A 17 -2.761 -7.974 -0.414 1.00 0.00 C ATOM 285 CE1 HIS A 17 -2.560 -7.191 -2.424 1.00 0.00 C ATOM 286 NE2 HIS A 17 -3.419 -7.247 -1.402 1.00 0.00 N ATOM 0 H HIS A 17 -0.974 -7.845 1.757 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.902 -10.305 0.827 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.406 -8.450 0.071 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.010 -9.837 -0.924 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -3.168 -8.214 0.557 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.765 -6.693 -3.360 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -4.355 -6.844 -1.356 1.00 0.00 H new ATOM 294 N ARG A 18 1.203 -10.607 1.858 1.00 0.00 N ATOM 295 CA ARG A 18 2.165 -11.657 2.274 1.00 0.00 C ATOM 296 C ARG A 18 1.667 -12.301 3.558 1.00 0.00 C ATOM 297 O ARG A 18 1.577 -13.508 3.668 1.00 0.00 O ATOM 298 CB ARG A 18 3.492 -10.931 2.496 1.00 0.00 C ATOM 299 CG ARG A 18 4.644 -11.933 2.413 1.00 0.00 C ATOM 300 CD ARG A 18 5.468 -11.873 3.701 1.00 0.00 C ATOM 301 NE ARG A 18 6.807 -12.407 3.328 1.00 0.00 N ATOM 302 CZ ARG A 18 7.771 -12.424 4.208 1.00 0.00 C ATOM 303 NH1 ARG A 18 7.513 -12.189 5.466 1.00 0.00 N ATOM 304 NH2 ARG A 18 8.995 -12.676 3.831 1.00 0.00 N ATOM 0 H ARG A 18 1.531 -9.646 1.954 1.00 0.00 H new ATOM 0 HA ARG A 18 2.278 -12.449 1.534 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.621 -10.150 1.746 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.492 -10.441 3.470 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.254 -12.940 2.265 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.276 -11.706 1.554 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.541 -10.852 4.076 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.011 -12.470 4.490 1.00 0.00 H new ATOM 0 HE ARG A 18 6.971 -12.759 2.385 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.557 -11.992 5.762 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.267 -12.203 6.152 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.198 -12.860 2.849 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.748 -12.689 4.519 1.00 0.00 H new ATOM 318 N LEU A 19 1.315 -11.506 4.523 1.00 0.00 N ATOM 319 CA LEU A 19 0.792 -12.080 5.783 1.00 0.00 C ATOM 320 C LEU A 19 -0.494 -12.845 5.479 1.00 0.00 C ATOM 321 O LEU A 19 -0.957 -13.642 6.271 1.00 0.00 O ATOM 322 CB LEU A 19 0.509 -10.880 6.687 1.00 0.00 C ATOM 323 CG LEU A 19 0.188 -11.369 8.100 1.00 0.00 C ATOM 324 CD1 LEU A 19 0.680 -10.340 9.120 1.00 0.00 C ATOM 325 CD2 LEU A 19 -1.325 -11.546 8.246 1.00 0.00 C ATOM 0 H LEU A 19 1.367 -10.488 4.493 1.00 0.00 H new ATOM 0 HA LEU A 19 1.487 -12.773 6.257 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.373 -10.216 6.708 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.327 -10.303 6.292 1.00 0.00 H new ATOM 0 HG LEU A 19 0.685 -12.323 8.276 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.451 -10.688 10.127 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.757 -10.211 9.016 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.182 -9.386 8.944 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.555 -11.895 9.253 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.822 -10.592 8.070 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.678 -12.278 7.519 1.00 0.00 H new ATOM 337 N VAL A 20 -1.082 -12.605 4.330 1.00 0.00 N ATOM 338 CA VAL A 20 -2.347 -13.325 3.993 1.00 0.00 C ATOM 339 C VAL A 20 -2.064 -14.507 3.066 1.00 0.00 C ATOM 340 O VAL A 20 -2.566 -15.596 3.267 1.00 0.00 O ATOM 341 CB VAL A 20 -3.265 -12.276 3.341 1.00 0.00 C ATOM 342 CG1 VAL A 20 -3.292 -12.442 1.823 1.00 0.00 C ATOM 343 CG2 VAL A 20 -4.681 -12.456 3.881 1.00 0.00 C ATOM 0 H VAL A 20 -0.745 -11.952 3.623 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.824 -13.753 4.875 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.883 -11.283 3.578 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.948 -11.689 1.386 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.284 -12.320 1.426 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.663 -13.436 1.572 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.341 -11.717 3.426 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.037 -13.458 3.641 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.678 -12.322 4.963 1.00 0.00 H new ATOM 353 N THR A 21 -1.267 -14.310 2.060 1.00 0.00 N ATOM 354 CA THR A 21 -0.961 -15.436 1.138 1.00 0.00 C ATOM 355 C THR A 21 -0.647 -16.690 1.961 1.00 0.00 C ATOM 356 O THR A 21 -0.811 -17.806 1.509 1.00 0.00 O ATOM 357 CB THR A 21 0.257 -14.962 0.328 1.00 0.00 C ATOM 358 OG1 THR A 21 0.113 -15.374 -1.023 1.00 0.00 O ATOM 359 CG2 THR A 21 1.561 -15.539 0.899 1.00 0.00 C ATOM 0 H THR A 21 -0.815 -13.424 1.835 1.00 0.00 H new ATOM 0 HA THR A 21 -1.789 -15.695 0.478 1.00 0.00 H new ATOM 0 HB THR A 21 0.307 -13.875 0.387 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.888 -15.071 -1.542 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.405 -15.187 0.306 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.682 -15.213 1.932 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.523 -16.628 0.865 1.00 0.00 H new ATOM 367 N GLY A 22 -0.196 -16.502 3.170 1.00 0.00 N ATOM 368 CA GLY A 22 0.133 -17.668 4.038 1.00 0.00 C ATOM 369 C GLY A 22 -1.135 -18.481 4.307 1.00 0.00 C ATOM 370 O GLY A 22 -1.453 -19.332 3.494 1.00 0.00 O ATOM 371 OXT GLY A 22 -1.765 -18.236 5.323 1.00 0.00 O ATOM 0 H GLY A 22 -0.041 -15.588 3.596 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.883 -18.294 3.555 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.563 -17.324 4.979 1.00 0.00 H new