USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 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 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -149:sc= -0.0226 (180deg=-0.551) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS :FLIP no HD1:sc= -0.0075 F(o=-0.58,f=-0.0075) USER MOD Single : A 21 THR OG1 : rot 76:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 140 N GLY A 8 0.859 5.461 3.489 1.00 0.00 N ATOM 141 CA GLY A 8 0.860 4.806 4.827 1.00 0.00 C ATOM 142 C GLY A 8 -0.248 3.749 4.871 1.00 0.00 C ATOM 143 O GLY A 8 -0.103 2.706 5.477 1.00 0.00 O ATOM 0 HA2 GLY A 8 1.828 4.343 5.018 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.702 5.549 5.609 1.00 0.00 H new ATOM 147 N ILE A 9 -1.355 4.012 4.227 1.00 0.00 N ATOM 148 CA ILE A 9 -2.475 3.029 4.223 1.00 0.00 C ATOM 149 C ILE A 9 -2.274 2.002 3.107 1.00 0.00 C ATOM 150 O ILE A 9 -2.515 0.824 3.281 1.00 0.00 O ATOM 151 CB ILE A 9 -3.727 3.865 3.960 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.984 4.788 5.151 1.00 0.00 C ATOM 153 CG2 ILE A 9 -4.930 2.940 3.764 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.746 6.026 4.678 1.00 0.00 C ATOM 0 H ILE A 9 -1.531 4.869 3.702 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.541 2.472 5.158 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.579 4.463 3.061 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.558 4.263 5.915 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.039 5.082 5.608 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.822 3.538 3.577 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.749 2.282 2.914 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.078 2.340 4.662 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.930 6.686 5.526 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.154 6.553 3.930 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.697 5.723 4.241 1.00 0.00 H new ATOM 166 N VAL A 10 -1.833 2.438 1.962 1.00 0.00 N ATOM 167 CA VAL A 10 -1.617 1.478 0.842 1.00 0.00 C ATOM 168 C VAL A 10 -0.544 0.457 1.228 1.00 0.00 C ATOM 169 O VAL A 10 -0.614 -0.700 0.863 1.00 0.00 O ATOM 170 CB VAL A 10 -1.147 2.329 -0.339 1.00 0.00 C ATOM 171 CG1 VAL A 10 -0.547 1.422 -1.414 1.00 0.00 C ATOM 172 CG2 VAL A 10 -2.339 3.089 -0.925 1.00 0.00 C ATOM 0 H VAL A 10 -1.613 3.412 1.752 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.521 0.920 0.600 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.393 3.038 0.002 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.212 2.028 -2.256 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.301 0.877 -0.999 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.302 0.713 -1.755 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.005 3.696 -1.767 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.092 2.378 -1.266 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.770 3.735 -0.160 1.00 0.00 H new ATOM 182 N HIS A 11 0.447 0.874 1.970 1.00 0.00 N ATOM 183 CA HIS A 11 1.518 -0.077 2.383 1.00 0.00 C ATOM 184 C HIS A 11 0.997 -1.007 3.479 1.00 0.00 C ATOM 185 O HIS A 11 1.048 -2.215 3.362 1.00 0.00 O ATOM 186 CB HIS A 11 2.650 0.801 2.917 1.00 0.00 C ATOM 187 CG HIS A 11 3.574 1.171 1.790 1.00 0.00 C ATOM 188 ND1 HIS A 11 4.948 1.020 1.882 1.00 0.00 N ATOM 189 CD2 HIS A 11 3.336 1.688 0.540 1.00 0.00 C ATOM 190 CE1 HIS A 11 5.481 1.438 0.719 1.00 0.00 C ATOM 191 NE2 HIS A 11 4.543 1.856 -0.134 1.00 0.00 N ATOM 0 H HIS A 11 0.561 1.830 2.307 1.00 0.00 H new ATOM 0 HA HIS A 11 1.851 -0.708 1.559 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.241 1.701 3.376 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.201 0.270 3.693 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.362 1.928 0.141 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.539 1.436 0.502 1.00 0.00 H new ATOM 0 HE2 HIS A 11 4.681 2.220 -1.077 1.00 0.00 H new ATOM 199 N VAL A 12 0.491 -0.449 4.541 1.00 0.00 N ATOM 200 CA VAL A 12 -0.042 -1.295 5.644 1.00 0.00 C ATOM 201 C VAL A 12 -0.970 -2.364 5.064 1.00 0.00 C ATOM 202 O VAL A 12 -0.953 -3.510 5.474 1.00 0.00 O ATOM 203 CB VAL A 12 -0.812 -0.330 6.547 1.00 0.00 C ATOM 204 CG1 VAL A 12 0.165 0.633 7.220 1.00 0.00 C ATOM 205 CG2 VAL A 12 -1.811 0.461 5.713 1.00 0.00 C ATOM 0 H VAL A 12 0.423 0.557 4.694 1.00 0.00 H new ATOM 0 HA VAL A 12 0.741 -1.816 6.195 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.345 -0.897 7.310 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.386 1.320 7.863 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.878 0.068 7.820 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.700 1.200 6.458 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.359 1.148 6.357 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.279 1.027 4.948 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.511 -0.225 5.236 1.00 0.00 H new ATOM 215 N GLY A 13 -1.770 -2.001 4.097 1.00 0.00 N ATOM 216 CA GLY A 13 -2.685 -2.995 3.476 1.00 0.00 C ATOM 217 C GLY A 13 -1.846 -4.054 2.769 1.00 0.00 C ATOM 218 O GLY A 13 -2.238 -5.198 2.650 1.00 0.00 O ATOM 0 H GLY A 13 -1.827 -1.058 3.712 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.314 -3.457 4.237 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.351 -2.504 2.766 1.00 0.00 H new ATOM 222 N LYS A 14 -0.683 -3.682 2.308 1.00 0.00 N ATOM 223 CA LYS A 14 0.192 -4.668 1.618 1.00 0.00 C ATOM 224 C LYS A 14 0.915 -5.517 2.656 1.00 0.00 C ATOM 225 O LYS A 14 1.072 -6.711 2.498 1.00 0.00 O ATOM 226 CB LYS A 14 1.184 -3.831 0.810 1.00 0.00 C ATOM 227 CG LYS A 14 1.701 -4.652 -0.373 1.00 0.00 C ATOM 228 CD LYS A 14 2.779 -5.624 0.112 1.00 0.00 C ATOM 229 CE LYS A 14 4.081 -5.361 -0.646 1.00 0.00 C ATOM 230 NZ LYS A 14 3.779 -5.714 -2.062 1.00 0.00 N ATOM 0 H LYS A 14 -0.302 -2.738 2.380 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.366 -5.349 0.975 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.701 -2.922 0.452 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.016 -3.522 1.443 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.881 -5.202 -0.833 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.110 -3.991 -1.137 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.938 -5.502 1.183 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.455 -6.652 -0.047 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.387 -4.319 -0.555 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.896 -5.968 -0.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.641 -6.069 -2.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.045 -6.450 -2.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.440 -4.870 -2.566 1.00 0.00 H new ATOM 244 N THR A 15 1.342 -4.913 3.727 1.00 0.00 N ATOM 245 CA THR A 15 2.034 -5.696 4.785 1.00 0.00 C ATOM 246 C THR A 15 1.213 -6.947 5.090 1.00 0.00 C ATOM 247 O THR A 15 1.730 -7.954 5.532 1.00 0.00 O ATOM 248 CB THR A 15 2.084 -4.769 6.001 1.00 0.00 C ATOM 249 OG1 THR A 15 2.868 -3.625 5.689 1.00 0.00 O ATOM 250 CG2 THR A 15 2.704 -5.509 7.185 1.00 0.00 C ATOM 0 H THR A 15 1.243 -3.915 3.915 1.00 0.00 H new ATOM 0 HA THR A 15 3.033 -6.019 4.493 1.00 0.00 H new ATOM 0 HB THR A 15 1.073 -4.457 6.263 1.00 0.00 H new ATOM 0 HG1 THR A 15 2.900 -3.029 6.466 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.739 -4.847 8.050 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.101 -6.385 7.423 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.716 -5.824 6.928 1.00 0.00 H new ATOM 258 N ILE A 16 -0.067 -6.892 4.837 1.00 0.00 N ATOM 259 CA ILE A 16 -0.931 -8.080 5.091 1.00 0.00 C ATOM 260 C ILE A 16 -0.912 -8.999 3.881 1.00 0.00 C ATOM 261 O ILE A 16 -0.727 -10.181 4.006 1.00 0.00 O ATOM 262 CB ILE A 16 -2.333 -7.520 5.332 1.00 0.00 C ATOM 263 CG1 ILE A 16 -2.324 -6.651 6.592 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.321 -8.674 5.517 1.00 0.00 C ATOM 265 CD1 ILE A 16 -3.348 -5.524 6.445 1.00 0.00 C ATOM 0 H ILE A 16 -0.552 -6.075 4.465 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.589 -8.668 5.943 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.635 -6.918 4.475 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.559 -7.258 7.466 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.330 -6.234 6.751 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.320 -8.274 5.689 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.328 -9.294 4.621 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.020 -9.277 6.373 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.340 -4.906 7.343 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.093 -4.911 5.581 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -4.341 -5.951 6.307 1.00 0.00 H new ATOM 277 N HIS A 17 -1.085 -8.476 2.706 1.00 0.00 N ATOM 278 CA HIS A 17 -1.051 -9.362 1.515 1.00 0.00 C ATOM 279 C HIS A 17 0.171 -10.268 1.598 1.00 0.00 C ATOM 280 O HIS A 17 0.093 -11.454 1.366 1.00 0.00 O ATOM 281 CB HIS A 17 -0.923 -8.429 0.330 1.00 0.00 C ATOM 282 CG HIS A 17 -2.253 -7.791 0.038 1.00 0.00 C ATOM 283 ND1 HIS A 17 -3.242 -7.313 0.863 1.00 0.00 N flip ATOM 284 CD2 HIS A 17 -2.703 -7.576 -1.256 1.00 0.00 C flip ATOM 285 CE1 HIS A 17 -4.289 -6.811 0.096 1.00 0.00 C flip ATOM 286 NE2 HIS A 17 -3.913 -6.993 -1.173 1.00 0.00 N flip ATOM 0 H HIS A 17 -1.247 -7.487 2.518 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.935 -9.995 1.440 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.179 -7.661 0.539 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.575 -8.981 -0.543 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.178 -7.830 -2.165 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -5.208 -6.369 0.451 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -4.475 -6.723 -1.981 1.00 0.00 H new ATOM 294 N ARG A 18 1.301 -9.719 1.939 1.00 0.00 N ATOM 295 CA ARG A 18 2.517 -10.563 2.051 1.00 0.00 C ATOM 296 C ARG A 18 2.416 -11.390 3.322 1.00 0.00 C ATOM 297 O ARG A 18 2.646 -12.582 3.323 1.00 0.00 O ATOM 298 CB ARG A 18 3.690 -9.586 2.120 1.00 0.00 C ATOM 299 CG ARG A 18 4.970 -10.290 1.667 1.00 0.00 C ATOM 300 CD ARG A 18 5.673 -9.439 0.606 1.00 0.00 C ATOM 301 NE ARG A 18 7.052 -9.235 1.128 1.00 0.00 N ATOM 302 CZ ARG A 18 7.390 -8.086 1.647 1.00 0.00 C ATOM 303 NH1 ARG A 18 6.735 -7.617 2.674 1.00 0.00 N ATOM 304 NH2 ARG A 18 8.381 -7.406 1.140 1.00 0.00 N ATOM 0 H ARG A 18 1.434 -8.729 2.144 1.00 0.00 H new ATOM 0 HA ARG A 18 2.639 -11.251 1.215 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.494 -8.721 1.486 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.808 -9.214 3.138 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.632 -10.448 2.519 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.733 -11.273 1.261 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.687 -9.944 -0.360 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.161 -8.488 0.460 1.00 0.00 H new ATOM 0 HE ARG A 18 7.733 -9.993 1.080 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.960 -8.148 3.070 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.998 -6.719 3.080 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.893 -7.772 0.337 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.644 -6.508 1.546 1.00 0.00 H new ATOM 318 N LEU A 19 2.039 -10.770 4.401 1.00 0.00 N ATOM 319 CA LEU A 19 1.887 -11.533 5.661 1.00 0.00 C ATOM 320 C LEU A 19 0.791 -12.579 5.460 1.00 0.00 C ATOM 321 O LEU A 19 0.679 -13.528 6.209 1.00 0.00 O ATOM 322 CB LEU A 19 1.473 -10.498 6.711 1.00 0.00 C ATOM 323 CG LEU A 19 1.500 -11.132 8.106 1.00 0.00 C ATOM 324 CD1 LEU A 19 0.292 -12.055 8.273 1.00 0.00 C ATOM 325 CD2 LEU A 19 2.788 -11.942 8.278 1.00 0.00 C ATOM 0 H LEU A 19 1.831 -9.773 4.463 1.00 0.00 H new ATOM 0 HA LEU A 19 2.795 -12.053 5.966 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.148 -9.643 6.677 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.473 -10.124 6.491 1.00 0.00 H new ATOM 0 HG LEU A 19 1.463 -10.345 8.860 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.313 -12.505 9.265 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.625 -11.478 8.155 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.327 -12.840 7.518 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.805 -12.392 9.271 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.828 -12.727 7.523 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.650 -11.284 8.163 1.00 0.00 H new ATOM 337 N VAL A 20 -0.024 -12.408 4.446 1.00 0.00 N ATOM 338 CA VAL A 20 -1.114 -13.403 4.210 1.00 0.00 C ATOM 339 C VAL A 20 -0.764 -14.319 3.031 1.00 0.00 C ATOM 340 O VAL A 20 -1.028 -15.504 3.054 1.00 0.00 O ATOM 341 CB VAL A 20 -2.376 -12.566 3.944 1.00 0.00 C ATOM 342 CG1 VAL A 20 -2.650 -12.469 2.446 1.00 0.00 C ATOM 343 CG2 VAL A 20 -3.572 -13.228 4.631 1.00 0.00 C ATOM 0 H VAL A 20 0.018 -11.635 3.782 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.262 -14.068 5.061 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.222 -11.562 4.339 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.547 -11.873 2.278 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.802 -11.996 1.951 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.797 -13.469 2.038 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.470 -12.639 4.446 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.709 -14.233 4.233 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.390 -13.284 5.704 1.00 0.00 H new ATOM 353 N THR A 21 -0.174 -13.777 2.008 1.00 0.00 N ATOM 354 CA THR A 21 0.194 -14.613 0.831 1.00 0.00 C ATOM 355 C THR A 21 1.342 -15.560 1.194 1.00 0.00 C ATOM 356 O THR A 21 1.761 -16.376 0.396 1.00 0.00 O ATOM 357 CB THR A 21 0.641 -13.615 -0.239 1.00 0.00 C ATOM 358 OG1 THR A 21 -0.456 -12.787 -0.601 1.00 0.00 O ATOM 359 CG2 THR A 21 1.140 -14.371 -1.471 1.00 0.00 C ATOM 0 H THR A 21 0.071 -12.790 1.933 1.00 0.00 H new ATOM 0 HA THR A 21 -0.634 -15.234 0.489 1.00 0.00 H new ATOM 0 HB THR A 21 1.448 -12.998 0.156 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.615 -12.127 0.106 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.458 -13.658 -2.232 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.982 -15.004 -1.193 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.336 -14.991 -1.868 1.00 0.00 H new ATOM 367 N GLY A 22 1.854 -15.458 2.391 1.00 0.00 N ATOM 368 CA GLY A 22 2.973 -16.352 2.801 1.00 0.00 C ATOM 369 C GLY A 22 4.092 -16.281 1.761 1.00 0.00 C ATOM 370 O GLY A 22 4.512 -17.329 1.299 1.00 0.00 O ATOM 371 OXT GLY A 22 4.511 -15.180 1.444 1.00 0.00 O ATOM 0 H GLY A 22 1.545 -14.794 3.102 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.351 -16.053 3.779 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.616 -17.378 2.897 1.00 0.00 H new