USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 40.644 33.762 8.835 1.00 0.00 N ATOM 125 CA GLY A 9 41.762 33.946 7.871 1.00 0.00 C ATOM 126 C GLY A 9 42.633 35.179 8.169 1.00 0.00 C ATOM 127 O GLY A 9 43.605 35.088 8.922 1.00 0.00 O ATOM 0 HA2 GLY A 9 42.391 33.056 7.882 1.00 0.00 H new ATOM 0 HA3 GLY A 9 41.353 34.035 6.865 1.00 0.00 H new ATOM 131 N TYR A 10 42.283 36.321 7.562 1.00 0.00 N ATOM 132 CA TYR A 10 42.955 37.620 7.839 1.00 0.00 C ATOM 133 C TYR A 10 42.257 38.384 9.015 1.00 0.00 C ATOM 134 O TYR A 10 41.119 38.842 8.885 1.00 0.00 O ATOM 135 CB TYR A 10 43.104 38.433 6.515 1.00 0.00 C ATOM 136 CG TYR A 10 41.830 38.922 5.792 1.00 0.00 C ATOM 137 CD1 TYR A 10 41.277 40.167 6.109 1.00 0.00 C ATOM 138 CD2 TYR A 10 41.208 38.126 4.824 1.00 0.00 C ATOM 139 CE1 TYR A 10 40.118 40.608 5.475 1.00 0.00 C ATOM 140 CE2 TYR A 10 40.045 38.564 4.193 1.00 0.00 C ATOM 141 CZ TYR A 10 39.504 39.806 4.518 1.00 0.00 C ATOM 142 OH TYR A 10 38.354 40.234 3.913 1.00 0.00 O ATOM 0 H TYR A 10 41.536 36.382 6.871 1.00 0.00 H new ATOM 0 HA TYR A 10 43.970 37.448 8.198 1.00 0.00 H new ATOM 0 HB2 TYR A 10 43.716 39.308 6.733 1.00 0.00 H new ATOM 0 HB3 TYR A 10 43.666 37.818 5.812 1.00 0.00 H new ATOM 0 HD1 TYR A 10 41.752 40.791 6.851 1.00 0.00 H new ATOM 0 HD2 TYR A 10 41.631 37.167 4.564 1.00 0.00 H new ATOM 0 HE1 TYR A 10 39.697 41.570 5.726 1.00 0.00 H new ATOM 0 HE2 TYR A 10 39.564 37.941 3.453 1.00 0.00 H new ATOM 0 HH TYR A 10 38.053 39.560 3.269 1.00 0.00 H new ATOM 152 N GLU A 11 42.952 38.528 10.157 1.00 0.00 N ATOM 153 CA GLU A 11 42.442 39.301 11.327 1.00 0.00 C ATOM 154 C GLU A 11 43.564 40.246 11.869 1.00 0.00 C ATOM 155 O GLU A 11 44.312 39.916 12.793 1.00 0.00 O ATOM 156 CB GLU A 11 41.744 38.377 12.370 1.00 0.00 C ATOM 157 CG GLU A 11 42.577 37.301 13.115 1.00 0.00 C ATOM 158 CD GLU A 11 41.780 36.485 14.124 1.00 0.00 C ATOM 159 OE1 GLU A 11 41.609 36.952 15.270 1.00 0.00 O ATOM 160 OE2 GLU A 11 41.358 35.358 13.791 1.00 0.00 O ATOM 0 H GLU A 11 43.875 38.120 10.305 1.00 0.00 H new ATOM 0 HA GLU A 11 41.636 39.969 11.022 1.00 0.00 H new ATOM 0 HB2 GLU A 11 41.291 39.020 13.125 1.00 0.00 H new ATOM 0 HB3 GLU A 11 40.930 37.864 11.858 1.00 0.00 H new ATOM 0 HG2 GLU A 11 43.015 36.624 12.382 1.00 0.00 H new ATOM 0 HG3 GLU A 11 43.403 37.790 13.631 1.00 0.00 H new ATOM 167 N VAL A 12 43.694 41.435 11.252 1.00 0.00 N ATOM 168 CA VAL A 12 44.672 42.485 11.670 1.00 0.00 C ATOM 169 C VAL A 12 44.020 43.878 11.388 1.00 0.00 C ATOM 170 O VAL A 12 43.759 44.232 10.234 1.00 0.00 O ATOM 171 CB VAL A 12 46.116 42.365 11.052 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.941 41.196 11.635 1.00 0.00 C ATOM 173 CG2 VAL A 12 46.204 42.296 9.510 1.00 0.00 C ATOM 0 H VAL A 12 43.128 41.706 10.448 1.00 0.00 H new ATOM 0 HA VAL A 12 44.865 42.345 12.734 1.00 0.00 H new ATOM 0 HB VAL A 12 46.545 43.321 11.352 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.924 41.174 11.164 1.00 0.00 H new ATOM 0 HG12 VAL A 12 47.057 41.333 12.710 1.00 0.00 H new ATOM 0 HG13 VAL A 12 46.425 40.255 11.443 1.00 0.00 H new ATOM 0 HG21 VAL A 12 47.248 42.215 9.208 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.655 41.425 9.153 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.771 43.199 9.080 1.00 0.00 H new ATOM 183 N HIS A 13 43.748 44.672 12.441 1.00 0.00 N ATOM 184 CA HIS A 13 43.115 46.016 12.292 1.00 0.00 C ATOM 185 C HIS A 13 44.143 47.144 11.934 1.00 0.00 C ATOM 186 O HIS A 13 44.014 47.762 10.874 1.00 0.00 O ATOM 187 CB HIS A 13 42.245 46.275 13.555 1.00 0.00 C ATOM 188 CG HIS A 13 41.299 47.472 13.447 1.00 0.00 C ATOM 189 ND1 HIS A 13 41.619 48.746 13.897 1.00 0.00 N ATOM 190 CD2 HIS A 13 40.006 47.447 12.894 1.00 0.00 C ATOM 191 CE1 HIS A 13 40.459 49.395 13.555 1.00 0.00 C ATOM 192 NE2 HIS A 13 39.436 48.706 12.959 1.00 0.00 N ATOM 0 H HIS A 13 43.953 44.415 13.407 1.00 0.00 H new ATOM 0 HA HIS A 13 42.455 46.034 11.425 1.00 0.00 H new ATOM 0 HB2 HIS A 13 41.656 45.382 13.763 1.00 0.00 H new ATOM 0 HB3 HIS A 13 42.905 46.427 14.409 1.00 0.00 H new ATOM 0 HD2 HIS A 13 39.528 46.572 12.479 1.00 0.00 H new ATOM 0 HE1 HIS A 13 40.353 50.451 13.756 1.00 0.00 H new ATOM 0 HE2 HIS A 13 38.518 49.028 12.652 1.00 0.00 H new ATOM 200 N HIS A 14 45.156 47.407 12.785 1.00 0.00 N ATOM 201 CA HIS A 14 46.236 48.385 12.479 1.00 0.00 C ATOM 202 C HIS A 14 47.393 47.735 11.649 1.00 0.00 C ATOM 203 O HIS A 14 48.037 46.775 12.084 1.00 0.00 O ATOM 204 CB HIS A 14 46.710 49.098 13.778 1.00 0.00 C ATOM 205 CG HIS A 14 47.396 48.261 14.866 1.00 0.00 C ATOM 206 ND1 HIS A 14 46.725 47.698 15.943 1.00 0.00 N ATOM 207 CD2 HIS A 14 48.771 47.977 14.933 1.00 0.00 C ATOM 208 CE1 HIS A 14 47.789 47.105 16.576 1.00 0.00 C ATOM 209 NE2 HIS A 14 49.051 47.217 16.052 1.00 0.00 N ATOM 0 H HIS A 14 45.254 46.957 13.695 1.00 0.00 H new ATOM 0 HA HIS A 14 45.832 49.164 11.832 1.00 0.00 H new ATOM 0 HB2 HIS A 14 47.398 49.892 13.488 1.00 0.00 H new ATOM 0 HB3 HIS A 14 45.841 49.578 14.228 1.00 0.00 H new ATOM 0 HD2 HIS A 14 49.504 48.306 14.212 1.00 0.00 H new ATOM 0 HE1 HIS A 14 47.632 46.549 17.489 1.00 0.00 H new ATOM 0 HE2 HIS A 14 49.939 46.847 16.390 1.00 0.00 H new ATOM 217 N GLN A 15 47.673 48.285 10.457 1.00 0.00 N ATOM 218 CA GLN A 15 48.777 47.802 9.584 1.00 0.00 C ATOM 219 C GLN A 15 50.080 48.611 9.892 1.00 0.00 C ATOM 220 O GLN A 15 50.336 49.665 9.301 1.00 0.00 O ATOM 221 CB GLN A 15 48.253 47.888 8.124 1.00 0.00 C ATOM 222 CG GLN A 15 49.159 47.252 7.038 1.00 0.00 C ATOM 223 CD GLN A 15 48.585 47.399 5.623 1.00 0.00 C ATOM 224 OE1 GLN A 15 48.710 48.427 4.968 1.00 0.00 O ATOM 225 NE2 GLN A 15 47.929 46.393 5.102 1.00 0.00 N ATOM 0 H GLN A 15 47.152 49.070 10.066 1.00 0.00 H new ATOM 0 HA GLN A 15 49.062 46.765 9.764 1.00 0.00 H new ATOM 0 HB2 GLN A 15 47.276 47.407 8.081 1.00 0.00 H new ATOM 0 HB3 GLN A 15 48.103 48.938 7.874 1.00 0.00 H new ATOM 0 HG2 GLN A 15 50.144 47.717 7.075 1.00 0.00 H new ATOM 0 HG3 GLN A 15 49.297 46.194 7.261 1.00 0.00 H new ATOM 0 HE21 GLN A 15 47.815 45.529 5.632 1.00 0.00 H new ATOM 0 HE22 GLN A 15 47.532 46.473 4.166 1.00 0.00 H new ATOM 234 N LYS A 16 50.903 48.111 10.835 1.00 0.00 N ATOM 235 CA LYS A 16 52.220 48.730 11.178 1.00 0.00 C ATOM 236 C LYS A 16 53.373 47.971 10.427 1.00 0.00 C ATOM 237 O LYS A 16 54.152 47.215 11.012 1.00 0.00 O ATOM 238 CB LYS A 16 52.306 48.766 12.734 1.00 0.00 C ATOM 239 CG LYS A 16 53.480 49.548 13.380 1.00 0.00 C ATOM 240 CD LYS A 16 53.287 51.082 13.458 1.00 0.00 C ATOM 241 CE LYS A 16 54.468 51.783 14.163 1.00 0.00 C ATOM 242 NZ LYS A 16 54.242 53.255 14.227 1.00 0.00 N ATOM 0 H LYS A 16 50.687 47.277 11.381 1.00 0.00 H new ATOM 0 HA LYS A 16 52.328 49.759 10.835 1.00 0.00 H new ATOM 0 HB2 LYS A 16 51.375 49.190 13.110 1.00 0.00 H new ATOM 0 HB3 LYS A 16 52.354 47.737 13.090 1.00 0.00 H new ATOM 0 HG2 LYS A 16 53.638 49.166 14.389 1.00 0.00 H new ATOM 0 HG3 LYS A 16 54.388 49.341 12.814 1.00 0.00 H new ATOM 0 HD2 LYS A 16 53.177 51.484 12.451 1.00 0.00 H new ATOM 0 HD3 LYS A 16 52.363 51.304 13.993 1.00 0.00 H new ATOM 0 HE2 LYS A 16 54.586 51.384 15.170 1.00 0.00 H new ATOM 0 HE3 LYS A 16 55.394 51.575 13.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 55.047 53.709 14.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 54.152 53.635 13.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 53.369 53.449 14.758 1.00 0.00 H new ATOM 256 N LEU A 17 53.435 48.182 9.101 1.00 0.00 N ATOM 257 CA LEU A 17 54.392 47.520 8.167 1.00 0.00 C ATOM 258 C LEU A 17 54.378 48.396 6.876 1.00 0.00 C ATOM 259 O LEU A 17 53.306 48.658 6.314 1.00 0.00 O ATOM 260 CB LEU A 17 54.002 46.029 7.886 1.00 0.00 C ATOM 261 CG LEU A 17 55.057 45.125 7.174 1.00 0.00 C ATOM 262 CD1 LEU A 17 54.796 43.634 7.462 1.00 0.00 C ATOM 263 CD2 LEU A 17 55.101 45.291 5.643 1.00 0.00 C ATOM 0 H LEU A 17 52.809 48.833 8.626 1.00 0.00 H new ATOM 0 HA LEU A 17 55.394 47.461 8.591 1.00 0.00 H new ATOM 0 HB2 LEU A 17 53.749 45.563 8.839 1.00 0.00 H new ATOM 0 HB3 LEU A 17 53.096 46.028 7.280 1.00 0.00 H new ATOM 0 HG LEU A 17 56.012 45.453 7.584 1.00 0.00 H new ATOM 0 HD11 LEU A 17 55.546 43.028 6.953 1.00 0.00 H new ATOM 0 HD12 LEU A 17 54.853 43.455 8.536 1.00 0.00 H new ATOM 0 HD13 LEU A 17 53.804 43.362 7.101 1.00 0.00 H new ATOM 0 HD21 LEU A 17 55.860 44.628 5.227 1.00 0.00 H new ATOM 0 HD22 LEU A 17 54.128 45.039 5.222 1.00 0.00 H new ATOM 0 HD23 LEU A 17 55.347 46.324 5.396 1.00 0.00 H new ATOM 275 N VAL A 18 55.550 48.843 6.381 1.00 0.00 N ATOM 276 CA VAL A 18 55.634 49.626 5.104 1.00 0.00 C ATOM 277 C VAL A 18 55.230 48.764 3.854 1.00 0.00 C ATOM 278 O VAL A 18 55.974 47.884 3.410 1.00 0.00 O ATOM 279 CB VAL A 18 57.000 50.376 4.910 1.00 0.00 C ATOM 280 CG1 VAL A 18 57.193 51.559 5.887 1.00 0.00 C ATOM 281 CG2 VAL A 18 58.279 49.505 4.932 1.00 0.00 C ATOM 0 H VAL A 18 56.451 48.684 6.832 1.00 0.00 H new ATOM 0 HA VAL A 18 54.890 50.418 5.195 1.00 0.00 H new ATOM 0 HB VAL A 18 56.892 50.741 3.889 1.00 0.00 H new ATOM 0 HG11 VAL A 18 58.156 52.033 5.699 1.00 0.00 H new ATOM 0 HG12 VAL A 18 56.395 52.287 5.739 1.00 0.00 H new ATOM 0 HG13 VAL A 18 57.163 51.192 6.913 1.00 0.00 H new ATOM 0 HG21 VAL A 18 59.154 50.139 4.788 1.00 0.00 H new ATOM 0 HG22 VAL A 18 58.355 48.995 5.892 1.00 0.00 H new ATOM 0 HG23 VAL A 18 58.230 48.767 4.132 1.00 0.00 H new ATOM 291 N PHE A 19 54.020 49.004 3.310 1.00 0.00 N ATOM 292 CA PHE A 19 53.464 48.201 2.188 1.00 0.00 C ATOM 293 C PHE A 19 54.166 48.530 0.829 1.00 0.00 C ATOM 294 O PHE A 19 54.357 49.697 0.470 1.00 0.00 O ATOM 295 CB PHE A 19 51.926 48.445 2.136 1.00 0.00 C ATOM 296 CG PHE A 19 51.127 47.442 1.279 1.00 0.00 C ATOM 297 CD1 PHE A 19 50.911 47.684 -0.083 1.00 0.00 C ATOM 298 CD2 PHE A 19 50.609 46.276 1.856 1.00 0.00 C ATOM 299 CE1 PHE A 19 50.200 46.769 -0.857 1.00 0.00 C ATOM 300 CE2 PHE A 19 49.890 45.366 1.082 1.00 0.00 C ATOM 301 CZ PHE A 19 49.689 45.613 -0.274 1.00 0.00 C ATOM 0 H PHE A 19 53.402 49.750 3.628 1.00 0.00 H new ATOM 0 HA PHE A 19 53.656 47.142 2.361 1.00 0.00 H new ATOM 0 HB2 PHE A 19 51.536 48.419 3.154 1.00 0.00 H new ATOM 0 HB3 PHE A 19 51.747 49.449 1.752 1.00 0.00 H new ATOM 0 HD1 PHE A 19 51.298 48.585 -0.536 1.00 0.00 H new ATOM 0 HD2 PHE A 19 50.767 46.080 2.906 1.00 0.00 H new ATOM 0 HE1 PHE A 19 50.045 46.957 -1.909 1.00 0.00 H new ATOM 0 HE2 PHE A 19 49.489 44.470 1.533 1.00 0.00 H new ATOM 0 HZ PHE A 19 49.136 44.906 -0.874 1.00 0.00 H new ATOM 311 N PHE A 20 54.511 47.485 0.062 1.00 0.00 N ATOM 312 CA PHE A 20 55.115 47.648 -1.287 1.00 0.00 C ATOM 313 C PHE A 20 53.992 47.735 -2.367 1.00 0.00 C ATOM 314 O PHE A 20 53.232 46.784 -2.578 1.00 0.00 O ATOM 315 CB PHE A 20 56.102 46.482 -1.576 1.00 0.00 C ATOM 316 CG PHE A 20 57.416 46.514 -0.772 1.00 0.00 C ATOM 317 CD1 PHE A 20 58.529 47.205 -1.263 1.00 0.00 C ATOM 318 CD2 PHE A 20 57.507 45.853 0.459 1.00 0.00 C ATOM 319 CE1 PHE A 20 59.716 47.233 -0.533 1.00 0.00 C ATOM 320 CE2 PHE A 20 58.693 45.886 1.188 1.00 0.00 C ATOM 321 CZ PHE A 20 59.797 46.574 0.691 1.00 0.00 C ATOM 0 H PHE A 20 54.385 46.513 0.345 1.00 0.00 H new ATOM 0 HA PHE A 20 55.683 48.578 -1.321 1.00 0.00 H new ATOM 0 HB2 PHE A 20 55.594 45.539 -1.372 1.00 0.00 H new ATOM 0 HB3 PHE A 20 56.346 46.490 -2.638 1.00 0.00 H new ATOM 0 HD1 PHE A 20 58.468 47.719 -2.211 1.00 0.00 H new ATOM 0 HD2 PHE A 20 56.654 45.315 0.845 1.00 0.00 H new ATOM 0 HE1 PHE A 20 60.573 47.766 -0.917 1.00 0.00 H new ATOM 0 HE2 PHE A 20 58.757 45.378 2.139 1.00 0.00 H new ATOM 0 HZ PHE A 20 60.717 46.597 1.256 1.00 0.00 H new ATOM 331 N ALA A 21 53.903 48.882 -3.058 1.00 0.00 N ATOM 332 CA ALA A 21 52.964 49.071 -4.194 1.00 0.00 C ATOM 333 C ALA A 21 53.384 48.323 -5.504 1.00 0.00 C ATOM 334 O ALA A 21 54.568 48.022 -5.707 1.00 0.00 O ATOM 335 CB ALA A 21 52.890 50.600 -4.391 1.00 0.00 C ATOM 0 H ALA A 21 54.472 49.704 -2.854 1.00 0.00 H new ATOM 0 HA ALA A 21 51.993 48.631 -3.966 1.00 0.00 H new ATOM 0 HB1 ALA A 21 52.214 50.828 -5.215 1.00 0.00 H new ATOM 0 HB2 ALA A 21 52.520 51.067 -3.478 1.00 0.00 H new ATOM 0 HB3 ALA A 21 53.884 50.986 -4.619 1.00 0.00 H new ATOM 341 N GLU A 22 52.422 48.037 -6.410 1.00 0.00 N ATOM 342 CA GLU A 22 52.711 47.330 -7.701 1.00 0.00 C ATOM 343 C GLU A 22 53.398 48.213 -8.815 1.00 0.00 C ATOM 344 O GLU A 22 52.883 48.435 -9.914 1.00 0.00 O ATOM 345 CB GLU A 22 51.464 46.502 -8.131 1.00 0.00 C ATOM 346 CG GLU A 22 50.193 47.246 -8.625 1.00 0.00 C ATOM 347 CD GLU A 22 49.054 46.310 -9.016 1.00 0.00 C ATOM 348 OE1 GLU A 22 49.024 45.854 -10.179 1.00 0.00 O ATOM 349 OE2 GLU A 22 48.181 46.040 -8.165 1.00 0.00 O ATOM 0 H GLU A 22 51.440 48.279 -6.282 1.00 0.00 H new ATOM 0 HA GLU A 22 53.513 46.613 -7.527 1.00 0.00 H new ATOM 0 HB2 GLU A 22 51.778 45.826 -8.926 1.00 0.00 H new ATOM 0 HB3 GLU A 22 51.173 45.883 -7.282 1.00 0.00 H new ATOM 0 HG2 GLU A 22 49.847 47.918 -7.840 1.00 0.00 H new ATOM 0 HG3 GLU A 22 50.455 47.865 -9.483 1.00 0.00 H new