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= -0.0273 K(o=-0.027,f=-1.3!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 41.059 33.693 9.710 1.00 0.00 N ATOM 125 CA GLY A 9 41.964 33.769 8.537 1.00 0.00 C ATOM 126 C GLY A 9 42.656 35.134 8.439 1.00 0.00 C ATOM 127 O GLY A 9 43.729 35.330 9.015 1.00 0.00 O ATOM 0 HA2 GLY A 9 42.717 32.984 8.607 1.00 0.00 H new ATOM 0 HA3 GLY A 9 41.395 33.584 7.626 1.00 0.00 H new ATOM 131 N TYR A 10 42.030 36.078 7.723 1.00 0.00 N ATOM 132 CA TYR A 10 42.522 37.480 7.633 1.00 0.00 C ATOM 133 C TYR A 10 41.915 38.368 8.772 1.00 0.00 C ATOM 134 O TYR A 10 40.829 38.937 8.643 1.00 0.00 O ATOM 135 CB TYR A 10 42.348 38.009 6.176 1.00 0.00 C ATOM 136 CG TYR A 10 40.922 38.208 5.622 1.00 0.00 C ATOM 137 CD1 TYR A 10 40.217 37.133 5.068 1.00 0.00 C ATOM 138 CD2 TYR A 10 40.310 39.464 5.690 1.00 0.00 C ATOM 139 CE1 TYR A 10 38.914 37.310 4.605 1.00 0.00 C ATOM 140 CE2 TYR A 10 39.004 39.633 5.242 1.00 0.00 C ATOM 141 CZ TYR A 10 38.310 38.561 4.691 1.00 0.00 C ATOM 142 OH TYR A 10 37.029 38.742 4.245 1.00 0.00 O ATOM 0 H TYR A 10 41.177 35.905 7.191 1.00 0.00 H new ATOM 0 HA TYR A 10 43.594 37.526 7.823 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.865 38.966 6.109 1.00 0.00 H new ATOM 0 HB3 TYR A 10 42.867 37.319 5.510 1.00 0.00 H new ATOM 0 HD1 TYR A 10 40.685 36.162 4.999 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.854 40.306 6.092 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.374 36.477 4.180 1.00 0.00 H new ATOM 0 HE2 TYR A 10 38.528 40.599 5.322 1.00 0.00 H new ATOM 0 HH TYR A 10 36.764 39.675 4.382 1.00 0.00 H new ATOM 152 N GLU A 11 42.636 38.464 9.899 1.00 0.00 N ATOM 153 CA GLU A 11 42.218 39.280 11.071 1.00 0.00 C ATOM 154 C GLU A 11 43.408 40.227 11.423 1.00 0.00 C ATOM 155 O GLU A 11 44.336 39.854 12.149 1.00 0.00 O ATOM 156 CB GLU A 11 41.790 38.309 12.209 1.00 0.00 C ATOM 157 CG GLU A 11 41.105 38.957 13.442 1.00 0.00 C ATOM 158 CD GLU A 11 39.656 39.387 13.255 1.00 0.00 C ATOM 159 OE1 GLU A 11 38.782 38.503 13.127 1.00 0.00 O ATOM 160 OE2 GLU A 11 39.384 40.605 13.279 1.00 0.00 O ATOM 0 H GLU A 11 43.525 37.983 10.033 1.00 0.00 H new ATOM 0 HA GLU A 11 41.354 39.916 10.881 1.00 0.00 H new ATOM 0 HB2 GLU A 11 41.110 37.568 11.789 1.00 0.00 H new ATOM 0 HB3 GLU A 11 42.674 37.772 12.551 1.00 0.00 H new ATOM 0 HG2 GLU A 11 41.149 38.249 14.270 1.00 0.00 H new ATOM 0 HG3 GLU A 11 41.686 39.830 13.738 1.00 0.00 H new ATOM 167 N VAL A 12 43.398 41.444 10.853 1.00 0.00 N ATOM 168 CA VAL A 12 44.445 42.478 11.105 1.00 0.00 C ATOM 169 C VAL A 12 43.728 43.863 11.188 1.00 0.00 C ATOM 170 O VAL A 12 43.171 44.353 10.200 1.00 0.00 O ATOM 171 CB VAL A 12 45.655 42.480 10.099 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.603 41.273 10.273 1.00 0.00 C ATOM 173 CG2 VAL A 12 45.298 42.610 8.602 1.00 0.00 C ATOM 0 H VAL A 12 42.671 41.749 10.205 1.00 0.00 H new ATOM 0 HA VAL A 12 44.934 42.234 12.048 1.00 0.00 H new ATOM 0 HB VAL A 12 46.164 43.400 10.385 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.414 41.339 9.547 1.00 0.00 H new ATOM 0 HG12 VAL A 12 47.017 41.278 11.281 1.00 0.00 H new ATOM 0 HG13 VAL A 12 46.048 40.349 10.113 1.00 0.00 H new ATOM 0 HG21 VAL A 12 46.212 42.599 8.008 1.00 0.00 H new ATOM 0 HG22 VAL A 12 44.663 41.775 8.306 1.00 0.00 H new ATOM 0 HG23 VAL A 12 44.767 43.547 8.435 1.00 0.00 H new ATOM 183 N HIS A 13 43.737 44.500 12.371 1.00 0.00 N ATOM 184 CA HIS A 13 43.069 45.824 12.576 1.00 0.00 C ATOM 185 C HIS A 13 43.910 47.044 12.068 1.00 0.00 C ATOM 186 O HIS A 13 43.379 47.877 11.329 1.00 0.00 O ATOM 187 CB HIS A 13 42.634 45.973 14.062 1.00 0.00 C ATOM 188 CG HIS A 13 41.457 45.093 14.497 1.00 0.00 C ATOM 189 ND1 HIS A 13 40.127 45.459 14.336 1.00 0.00 N ATOM 190 CD2 HIS A 13 41.554 43.828 15.107 1.00 0.00 C ATOM 191 CE1 HIS A 13 39.528 44.344 14.871 1.00 0.00 C ATOM 192 NE2 HIS A 13 40.293 43.328 15.376 1.00 0.00 N ATOM 0 H HIS A 13 44.194 44.132 13.205 1.00 0.00 H new ATOM 0 HA HIS A 13 42.177 45.836 11.950 1.00 0.00 H new ATOM 0 HB2 HIS A 13 43.490 45.745 14.697 1.00 0.00 H new ATOM 0 HB3 HIS A 13 42.372 47.015 14.243 1.00 0.00 H new ATOM 0 HD2 HIS A 13 42.480 43.321 15.333 1.00 0.00 H new ATOM 0 HE1 HIS A 13 38.451 44.269 14.893 1.00 0.00 H new ATOM 0 HE2 HIS A 13 40.014 42.454 15.822 1.00 0.00 H new ATOM 200 N HIS A 14 45.196 47.159 12.458 1.00 0.00 N ATOM 201 CA HIS A 14 46.097 48.257 12.006 1.00 0.00 C ATOM 202 C HIS A 14 47.480 47.652 11.603 1.00 0.00 C ATOM 203 O HIS A 14 48.122 46.951 12.393 1.00 0.00 O ATOM 204 CB HIS A 14 46.262 49.328 13.124 1.00 0.00 C ATOM 205 CG HIS A 14 45.034 50.204 13.383 1.00 0.00 C ATOM 206 ND1 HIS A 14 44.079 49.927 14.354 1.00 0.00 N ATOM 207 CD2 HIS A 14 44.707 51.379 12.683 1.00 0.00 C ATOM 208 CE1 HIS A 14 43.232 50.983 14.133 1.00 0.00 C ATOM 209 NE2 HIS A 14 43.524 51.908 13.165 1.00 0.00 N ATOM 0 H HIS A 14 45.645 46.499 13.093 1.00 0.00 H new ATOM 0 HA HIS A 14 45.658 48.752 11.140 1.00 0.00 H new ATOM 0 HB2 HIS A 14 46.528 48.822 14.052 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.100 49.975 12.863 1.00 0.00 H new ATOM 0 HD2 HIS A 14 45.295 51.806 11.884 1.00 0.00 H new ATOM 0 HE1 HIS A 14 42.333 51.086 14.723 1.00 0.00 H new ATOM 0 HE2 HIS A 14 43.015 52.745 12.882 1.00 0.00 H new ATOM 217 N GLN A 15 47.959 47.950 10.381 1.00 0.00 N ATOM 218 CA GLN A 15 49.313 47.524 9.922 1.00 0.00 C ATOM 219 C GLN A 15 50.428 48.476 10.459 1.00 0.00 C ATOM 220 O GLN A 15 50.362 49.694 10.257 1.00 0.00 O ATOM 221 CB GLN A 15 49.370 47.511 8.369 1.00 0.00 C ATOM 222 CG GLN A 15 48.564 46.395 7.657 1.00 0.00 C ATOM 223 CD GLN A 15 48.662 46.503 6.136 1.00 0.00 C ATOM 224 OE1 GLN A 15 47.994 47.319 5.513 1.00 0.00 O ATOM 225 NE2 GLN A 15 49.498 45.719 5.495 1.00 0.00 N ATOM 0 H GLN A 15 47.436 48.484 9.687 1.00 0.00 H new ATOM 0 HA GLN A 15 49.490 46.523 10.315 1.00 0.00 H new ATOM 0 HB2 GLN A 15 49.012 48.475 8.006 1.00 0.00 H new ATOM 0 HB3 GLN A 15 50.414 47.424 8.067 1.00 0.00 H new ATOM 0 HG2 GLN A 15 48.933 45.420 7.976 1.00 0.00 H new ATOM 0 HG3 GLN A 15 47.518 46.454 7.958 1.00 0.00 H new ATOM 0 HE21 GLN A 15 50.056 45.038 6.010 1.00 0.00 H new ATOM 0 HE22 GLN A 15 49.589 45.791 4.482 1.00 0.00 H new ATOM 234 N LYS A 16 51.505 47.922 11.055 1.00 0.00 N ATOM 235 CA LYS A 16 52.741 48.717 11.360 1.00 0.00 C ATOM 236 C LYS A 16 53.763 48.771 10.159 1.00 0.00 C ATOM 237 O LYS A 16 54.926 48.375 10.257 1.00 0.00 O ATOM 238 CB LYS A 16 53.281 48.306 12.762 1.00 0.00 C ATOM 239 CG LYS A 16 53.930 46.908 12.931 1.00 0.00 C ATOM 240 CD LYS A 16 54.386 46.653 14.389 1.00 0.00 C ATOM 241 CE LYS A 16 55.030 45.274 14.646 1.00 0.00 C ATOM 242 NZ LYS A 16 56.445 45.226 14.179 1.00 0.00 N ATOM 0 H LYS A 16 51.557 46.943 11.336 1.00 0.00 H new ATOM 0 HA LYS A 16 52.502 49.777 11.450 1.00 0.00 H new ATOM 0 HB2 LYS A 16 54.018 49.051 13.063 1.00 0.00 H new ATOM 0 HB3 LYS A 16 52.453 48.373 13.468 1.00 0.00 H new ATOM 0 HG2 LYS A 16 53.217 46.139 12.634 1.00 0.00 H new ATOM 0 HG3 LYS A 16 54.787 46.823 12.263 1.00 0.00 H new ATOM 0 HD2 LYS A 16 55.100 47.427 14.670 1.00 0.00 H new ATOM 0 HD3 LYS A 16 53.523 46.761 15.046 1.00 0.00 H new ATOM 0 HE2 LYS A 16 54.991 45.048 15.712 1.00 0.00 H new ATOM 0 HE3 LYS A 16 54.453 44.503 14.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 56.842 44.284 14.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 56.480 45.416 13.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 57.002 45.945 14.684 1.00 0.00 H new ATOM 256 N LEU A 17 53.267 49.301 9.028 1.00 0.00 N ATOM 257 CA LEU A 17 53.966 49.443 7.718 1.00 0.00 C ATOM 258 C LEU A 17 52.949 50.125 6.739 1.00 0.00 C ATOM 259 O LEU A 17 51.737 49.872 6.799 1.00 0.00 O ATOM 260 CB LEU A 17 54.631 48.150 7.127 1.00 0.00 C ATOM 261 CG LEU A 17 53.803 46.851 6.893 1.00 0.00 C ATOM 262 CD1 LEU A 17 52.906 46.896 5.640 1.00 0.00 C ATOM 263 CD2 LEU A 17 54.743 45.637 6.740 1.00 0.00 C ATOM 0 H LEU A 17 52.315 49.665 8.990 1.00 0.00 H new ATOM 0 HA LEU A 17 54.851 50.060 7.875 1.00 0.00 H new ATOM 0 HB2 LEU A 17 55.067 48.427 6.167 1.00 0.00 H new ATOM 0 HB3 LEU A 17 55.457 47.886 7.788 1.00 0.00 H new ATOM 0 HG LEU A 17 53.160 46.763 7.769 1.00 0.00 H new ATOM 0 HD11 LEU A 17 52.363 45.955 5.547 1.00 0.00 H new ATOM 0 HD12 LEU A 17 52.196 47.718 5.730 1.00 0.00 H new ATOM 0 HD13 LEU A 17 53.524 47.047 4.755 1.00 0.00 H new ATOM 0 HD21 LEU A 17 54.151 44.737 6.577 1.00 0.00 H new ATOM 0 HD22 LEU A 17 55.405 45.795 5.889 1.00 0.00 H new ATOM 0 HD23 LEU A 17 55.338 45.521 7.646 1.00 0.00 H new ATOM 275 N VAL A 18 53.415 50.985 5.811 1.00 0.00 N ATOM 276 CA VAL A 18 52.522 51.576 4.760 1.00 0.00 C ATOM 277 C VAL A 18 52.065 50.492 3.720 1.00 0.00 C ATOM 278 O VAL A 18 52.896 49.786 3.138 1.00 0.00 O ATOM 279 CB VAL A 18 53.107 52.861 4.071 1.00 0.00 C ATOM 280 CG1 VAL A 18 53.148 54.093 5.003 1.00 0.00 C ATOM 281 CG2 VAL A 18 54.486 52.705 3.389 1.00 0.00 C ATOM 0 H VAL A 18 54.387 51.290 5.756 1.00 0.00 H new ATOM 0 HA VAL A 18 51.634 51.926 5.286 1.00 0.00 H new ATOM 0 HB VAL A 18 52.382 53.022 3.273 1.00 0.00 H new ATOM 0 HG11 VAL A 18 53.563 54.944 4.463 1.00 0.00 H new ATOM 0 HG12 VAL A 18 52.138 54.332 5.335 1.00 0.00 H new ATOM 0 HG13 VAL A 18 53.772 53.873 5.869 1.00 0.00 H new ATOM 0 HG21 VAL A 18 54.784 53.657 2.950 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.225 52.399 4.129 1.00 0.00 H new ATOM 0 HG23 VAL A 18 54.422 51.949 2.607 1.00 0.00 H new ATOM 291 N PHE A 19 50.740 50.356 3.492 1.00 0.00 N ATOM 292 CA PHE A 19 50.182 49.374 2.518 1.00 0.00 C ATOM 293 C PHE A 19 50.568 49.742 1.048 1.00 0.00 C ATOM 294 O PHE A 19 50.174 50.794 0.534 1.00 0.00 O ATOM 295 CB PHE A 19 48.640 49.288 2.721 1.00 0.00 C ATOM 296 CG PHE A 19 47.892 48.231 1.872 1.00 0.00 C ATOM 297 CD1 PHE A 19 47.817 46.898 2.288 1.00 0.00 C ATOM 298 CD2 PHE A 19 47.262 48.604 0.678 1.00 0.00 C ATOM 299 CE1 PHE A 19 47.117 45.957 1.536 1.00 0.00 C ATOM 300 CE2 PHE A 19 46.567 47.661 -0.079 1.00 0.00 C ATOM 301 CZ PHE A 19 46.492 46.340 0.354 1.00 0.00 C ATOM 0 H PHE A 19 50.030 50.913 3.968 1.00 0.00 H new ATOM 0 HA PHE A 19 50.615 48.391 2.702 1.00 0.00 H new ATOM 0 HB2 PHE A 19 48.445 49.081 3.773 1.00 0.00 H new ATOM 0 HB3 PHE A 19 48.212 50.266 2.504 1.00 0.00 H new ATOM 0 HD1 PHE A 19 48.307 46.595 3.202 1.00 0.00 H new ATOM 0 HD2 PHE A 19 47.315 49.629 0.341 1.00 0.00 H new ATOM 0 HE1 PHE A 19 47.060 44.932 1.870 1.00 0.00 H new ATOM 0 HE2 PHE A 19 46.087 47.955 -1.001 1.00 0.00 H new ATOM 0 HZ PHE A 19 45.948 45.612 -0.229 1.00 0.00 H new ATOM 311 N PHE A 20 51.328 48.857 0.384 1.00 0.00 N ATOM 312 CA PHE A 20 51.696 49.039 -1.040 1.00 0.00 C ATOM 313 C PHE A 20 50.650 48.305 -1.932 1.00 0.00 C ATOM 314 O PHE A 20 50.568 47.072 -1.937 1.00 0.00 O ATOM 315 CB PHE A 20 53.153 48.541 -1.249 1.00 0.00 C ATOM 316 CG PHE A 20 53.796 48.999 -2.572 1.00 0.00 C ATOM 317 CD1 PHE A 20 54.504 50.206 -2.629 1.00 0.00 C ATOM 318 CD2 PHE A 20 53.684 48.217 -3.727 1.00 0.00 C ATOM 319 CE1 PHE A 20 55.092 50.621 -3.822 1.00 0.00 C ATOM 320 CE2 PHE A 20 54.271 48.634 -4.919 1.00 0.00 C ATOM 321 CZ PHE A 20 54.975 49.835 -4.966 1.00 0.00 C ATOM 0 H PHE A 20 51.702 48.007 0.805 1.00 0.00 H new ATOM 0 HA PHE A 20 51.675 50.089 -1.332 1.00 0.00 H new ATOM 0 HB2 PHE A 20 53.767 48.892 -0.420 1.00 0.00 H new ATOM 0 HB3 PHE A 20 53.161 47.452 -1.213 1.00 0.00 H new ATOM 0 HD1 PHE A 20 54.595 50.818 -1.744 1.00 0.00 H new ATOM 0 HD2 PHE A 20 53.139 47.285 -3.694 1.00 0.00 H new ATOM 0 HE1 PHE A 20 55.638 51.552 -3.860 1.00 0.00 H new ATOM 0 HE2 PHE A 20 54.180 48.026 -5.807 1.00 0.00 H new ATOM 0 HZ PHE A 20 55.431 50.157 -5.891 1.00 0.00 H new ATOM 331 N ALA A 21 49.865 49.076 -2.700 1.00 0.00 N ATOM 332 CA ALA A 21 48.988 48.511 -3.753 1.00 0.00 C ATOM 333 C ALA A 21 49.820 48.139 -5.021 1.00 0.00 C ATOM 334 O ALA A 21 50.456 49.012 -5.624 1.00 0.00 O ATOM 335 CB ALA A 21 47.900 49.567 -4.027 1.00 0.00 C ATOM 0 H ALA A 21 49.815 50.091 -2.617 1.00 0.00 H new ATOM 0 HA ALA A 21 48.518 47.579 -3.439 1.00 0.00 H new ATOM 0 HB1 ALA A 21 47.223 49.200 -4.799 1.00 0.00 H new ATOM 0 HB2 ALA A 21 47.338 49.757 -3.112 1.00 0.00 H new ATOM 0 HB3 ALA A 21 48.368 50.492 -4.364 1.00 0.00 H new ATOM 341 N GLU A 22 49.848 46.843 -5.392 1.00 0.00 N ATOM 342 CA GLU A 22 50.680 46.341 -6.527 1.00 0.00 C ATOM 343 C GLU A 22 50.124 46.763 -7.928 1.00 0.00 C ATOM 344 O GLU A 22 49.363 46.042 -8.581 1.00 0.00 O ATOM 345 CB GLU A 22 50.858 44.799 -6.409 1.00 0.00 C ATOM 346 CG GLU A 22 51.926 44.310 -5.397 1.00 0.00 C ATOM 347 CD GLU A 22 53.370 44.442 -5.870 1.00 0.00 C ATOM 348 OE1 GLU A 22 53.769 43.721 -6.809 1.00 0.00 O ATOM 349 OE2 GLU A 22 54.114 45.253 -5.282 1.00 0.00 O ATOM 0 H GLU A 22 49.305 46.116 -4.926 1.00 0.00 H new ATOM 0 HA GLU A 22 51.659 46.814 -6.454 1.00 0.00 H new ATOM 0 HB2 GLU A 22 49.898 44.363 -6.132 1.00 0.00 H new ATOM 0 HB3 GLU A 22 51.114 44.407 -7.393 1.00 0.00 H new ATOM 0 HG2 GLU A 22 51.810 44.871 -4.470 1.00 0.00 H new ATOM 0 HG3 GLU A 22 51.730 43.264 -5.162 1.00 0.00 H new