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 Set 1.1: A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 15 GLN : amide:sc= 0.0665 X(o=0.066,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 40.274 33.879 8.294 1.00 0.00 N ATOM 125 CA GLY A 9 41.747 33.690 8.176 1.00 0.00 C ATOM 126 C GLY A 9 42.591 34.890 8.647 1.00 0.00 C ATOM 127 O GLY A 9 43.147 34.870 9.746 1.00 0.00 O ATOM 0 HA2 GLY A 9 42.034 32.812 8.755 1.00 0.00 H new ATOM 0 HA3 GLY A 9 41.990 33.479 7.135 1.00 0.00 H new ATOM 131 N TYR A 10 42.696 35.924 7.800 1.00 0.00 N ATOM 132 CA TYR A 10 43.437 37.170 8.140 1.00 0.00 C ATOM 133 C TYR A 10 42.487 38.200 8.828 1.00 0.00 C ATOM 134 O TYR A 10 41.530 38.691 8.220 1.00 0.00 O ATOM 135 CB TYR A 10 44.084 37.775 6.863 1.00 0.00 C ATOM 136 CG TYR A 10 45.265 36.985 6.271 1.00 0.00 C ATOM 137 CD1 TYR A 10 46.572 37.235 6.703 1.00 0.00 C ATOM 138 CD2 TYR A 10 45.040 36.002 5.300 1.00 0.00 C ATOM 139 CE1 TYR A 10 47.637 36.506 6.176 1.00 0.00 C ATOM 140 CE2 TYR A 10 46.105 35.273 4.777 1.00 0.00 C ATOM 141 CZ TYR A 10 47.402 35.526 5.216 1.00 0.00 C ATOM 142 OH TYR A 10 48.451 34.806 4.710 1.00 0.00 O ATOM 0 H TYR A 10 42.279 35.932 6.869 1.00 0.00 H new ATOM 0 HA TYR A 10 44.233 36.925 8.843 1.00 0.00 H new ATOM 0 HB2 TYR A 10 43.314 37.868 6.098 1.00 0.00 H new ATOM 0 HB3 TYR A 10 44.426 38.784 7.095 1.00 0.00 H new ATOM 0 HD1 TYR A 10 46.757 37.995 7.447 1.00 0.00 H new ATOM 0 HD2 TYR A 10 44.035 35.808 4.955 1.00 0.00 H new ATOM 0 HE1 TYR A 10 48.644 36.702 6.513 1.00 0.00 H new ATOM 0 HE2 TYR A 10 45.925 34.512 4.032 1.00 0.00 H new ATOM 0 HH TYR A 10 48.118 34.162 4.051 1.00 0.00 H new ATOM 152 N GLU A 11 42.790 38.528 10.091 1.00 0.00 N ATOM 153 CA GLU A 11 42.061 39.567 10.868 1.00 0.00 C ATOM 154 C GLU A 11 43.135 40.444 11.581 1.00 0.00 C ATOM 155 O GLU A 11 43.621 40.115 12.669 1.00 0.00 O ATOM 156 CB GLU A 11 41.070 38.922 11.875 1.00 0.00 C ATOM 157 CG GLU A 11 39.775 38.331 11.269 1.00 0.00 C ATOM 158 CD GLU A 11 38.857 37.730 12.321 1.00 0.00 C ATOM 159 OE1 GLU A 11 39.193 36.659 12.869 1.00 0.00 O ATOM 160 OE2 GLU A 11 37.795 38.325 12.598 1.00 0.00 O ATOM 0 H GLU A 11 43.547 38.086 10.613 1.00 0.00 H new ATOM 0 HA GLU A 11 41.452 40.188 10.211 1.00 0.00 H new ATOM 0 HB2 GLU A 11 41.592 38.129 12.410 1.00 0.00 H new ATOM 0 HB3 GLU A 11 40.792 39.675 12.613 1.00 0.00 H new ATOM 0 HG2 GLU A 11 39.241 39.114 10.730 1.00 0.00 H new ATOM 0 HG3 GLU A 11 40.037 37.564 10.540 1.00 0.00 H new ATOM 167 N VAL A 12 43.523 41.559 10.942 1.00 0.00 N ATOM 168 CA VAL A 12 44.502 42.532 11.513 1.00 0.00 C ATOM 169 C VAL A 12 43.971 43.969 11.211 1.00 0.00 C ATOM 170 O VAL A 12 43.905 44.391 10.052 1.00 0.00 O ATOM 171 CB VAL A 12 45.993 42.315 11.061 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.645 41.065 11.694 1.00 0.00 C ATOM 173 CG2 VAL A 12 46.251 42.275 9.536 1.00 0.00 C ATOM 0 H VAL A 12 43.176 41.822 10.019 1.00 0.00 H new ATOM 0 HA VAL A 12 44.561 42.369 12.589 1.00 0.00 H new ATOM 0 HB VAL A 12 46.462 43.224 11.438 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.672 40.973 11.342 1.00 0.00 H new ATOM 0 HG12 VAL A 12 46.641 41.163 12.780 1.00 0.00 H new ATOM 0 HG13 VAL A 12 46.082 40.177 11.408 1.00 0.00 H new ATOM 0 HG21 VAL A 12 47.314 42.121 9.351 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.683 41.458 9.092 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.938 43.219 9.089 1.00 0.00 H new ATOM 183 N HIS A 13 43.575 44.721 12.255 1.00 0.00 N ATOM 184 CA HIS A 13 43.021 46.098 12.089 1.00 0.00 C ATOM 185 C HIS A 13 44.126 47.199 11.922 1.00 0.00 C ATOM 186 O HIS A 13 44.123 47.909 10.913 1.00 0.00 O ATOM 187 CB HIS A 13 42.007 46.339 13.244 1.00 0.00 C ATOM 188 CG HIS A 13 41.112 47.565 13.061 1.00 0.00 C ATOM 189 ND1 HIS A 13 41.400 48.813 13.595 1.00 0.00 N ATOM 190 CD2 HIS A 13 39.902 47.594 12.344 1.00 0.00 C ATOM 191 CE1 HIS A 13 40.309 49.504 13.131 1.00 0.00 C ATOM 192 NE2 HIS A 13 39.358 48.865 12.380 1.00 0.00 N ATOM 0 H HIS A 13 43.624 44.408 13.225 1.00 0.00 H new ATOM 0 HA HIS A 13 42.485 46.181 11.143 1.00 0.00 H new ATOM 0 HB2 HIS A 13 41.375 45.456 13.345 1.00 0.00 H new ATOM 0 HB3 HIS A 13 42.559 46.445 14.178 1.00 0.00 H new ATOM 0 HD2 HIS A 13 39.462 46.747 11.839 1.00 0.00 H new ATOM 0 HE1 HIS A 13 40.200 50.554 13.358 1.00 0.00 H new ATOM 0 HE2 HIS A 13 38.497 49.223 11.967 1.00 0.00 H new ATOM 200 N HIS A 14 45.063 47.336 12.882 1.00 0.00 N ATOM 201 CA HIS A 14 46.201 48.287 12.771 1.00 0.00 C ATOM 202 C HIS A 14 47.409 47.620 12.031 1.00 0.00 C ATOM 203 O HIS A 14 48.008 46.661 12.531 1.00 0.00 O ATOM 204 CB HIS A 14 46.549 48.777 14.205 1.00 0.00 C ATOM 205 CG HIS A 14 47.465 50.002 14.261 1.00 0.00 C ATOM 206 ND1 HIS A 14 48.851 49.945 14.398 1.00 0.00 N ATOM 207 CD2 HIS A 14 47.024 51.337 14.191 1.00 0.00 C ATOM 208 CE1 HIS A 14 49.120 51.294 14.370 1.00 0.00 C ATOM 209 NE2 HIS A 14 48.100 52.200 14.264 1.00 0.00 N ATOM 0 H HIS A 14 45.058 46.799 13.749 1.00 0.00 H new ATOM 0 HA HIS A 14 45.935 49.154 12.165 1.00 0.00 H new ATOM 0 HB2 HIS A 14 45.622 49.010 14.729 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.025 47.960 14.747 1.00 0.00 H new ATOM 0 HD2 HIS A 14 45.993 51.643 14.094 1.00 0.00 H new ATOM 0 HE1 HIS A 14 50.141 51.640 14.432 1.00 0.00 H new ATOM 0 HE2 HIS A 14 48.127 53.219 14.245 1.00 0.00 H new ATOM 217 N GLN A 15 47.770 48.145 10.848 1.00 0.00 N ATOM 218 CA GLN A 15 48.969 47.683 10.094 1.00 0.00 C ATOM 219 C GLN A 15 50.252 48.447 10.561 1.00 0.00 C ATOM 220 O GLN A 15 50.250 49.680 10.658 1.00 0.00 O ATOM 221 CB GLN A 15 48.756 47.888 8.566 1.00 0.00 C ATOM 222 CG GLN A 15 47.658 47.028 7.885 1.00 0.00 C ATOM 223 CD GLN A 15 47.712 47.061 6.349 1.00 0.00 C ATOM 224 OE1 GLN A 15 48.680 46.649 5.721 1.00 0.00 O ATOM 225 NE2 GLN A 15 46.693 47.536 5.680 1.00 0.00 N ATOM 0 H GLN A 15 47.253 48.892 10.384 1.00 0.00 H new ATOM 0 HA GLN A 15 49.108 46.621 10.296 1.00 0.00 H new ATOM 0 HB2 GLN A 15 48.518 48.938 8.395 1.00 0.00 H new ATOM 0 HB3 GLN A 15 49.702 47.690 8.063 1.00 0.00 H new ATOM 0 HG2 GLN A 15 47.757 45.996 8.221 1.00 0.00 H new ATOM 0 HG3 GLN A 15 46.679 47.378 8.213 1.00 0.00 H new ATOM 0 HE21 GLN A 15 45.874 47.885 6.178 1.00 0.00 H new ATOM 0 HE22 GLN A 15 46.717 47.557 4.661 1.00 0.00 H new ATOM 234 N LYS A 16 51.379 47.736 10.781 1.00 0.00 N ATOM 235 CA LYS A 16 52.705 48.393 11.026 1.00 0.00 C ATOM 236 C LYS A 16 53.389 48.842 9.676 1.00 0.00 C ATOM 237 O LYS A 16 54.371 48.271 9.199 1.00 0.00 O ATOM 238 CB LYS A 16 53.586 47.467 11.918 1.00 0.00 C ATOM 239 CG LYS A 16 53.150 47.259 13.398 1.00 0.00 C ATOM 240 CD LYS A 16 53.540 48.408 14.364 1.00 0.00 C ATOM 241 CE LYS A 16 53.188 48.163 15.850 1.00 0.00 C ATOM 242 NZ LYS A 16 51.742 48.404 16.132 1.00 0.00 N ATOM 0 H LYS A 16 51.410 46.717 10.796 1.00 0.00 H new ATOM 0 HA LYS A 16 52.563 49.321 11.580 1.00 0.00 H new ATOM 0 HB2 LYS A 16 53.632 46.488 11.441 1.00 0.00 H new ATOM 0 HB3 LYS A 16 54.599 47.869 11.920 1.00 0.00 H new ATOM 0 HG2 LYS A 16 52.068 47.131 13.428 1.00 0.00 H new ATOM 0 HG3 LYS A 16 53.591 46.332 13.764 1.00 0.00 H new ATOM 0 HD2 LYS A 16 54.613 48.580 14.284 1.00 0.00 H new ATOM 0 HD3 LYS A 16 53.045 49.322 14.035 1.00 0.00 H new ATOM 0 HE2 LYS A 16 53.443 47.138 16.118 1.00 0.00 H new ATOM 0 HE3 LYS A 16 53.793 48.817 16.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 51.551 48.228 17.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 51.503 49.389 15.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 51.164 47.763 15.553 1.00 0.00 H new ATOM 256 N LEU A 17 52.806 49.899 9.095 1.00 0.00 N ATOM 257 CA LEU A 17 53.157 50.531 7.789 1.00 0.00 C ATOM 258 C LEU A 17 52.172 51.740 7.619 1.00 0.00 C ATOM 259 O LEU A 17 51.047 51.718 8.140 1.00 0.00 O ATOM 260 CB LEU A 17 53.220 49.585 6.537 1.00 0.00 C ATOM 261 CG LEU A 17 52.013 48.684 6.143 1.00 0.00 C ATOM 262 CD1 LEU A 17 50.841 49.444 5.491 1.00 0.00 C ATOM 263 CD2 LEU A 17 52.458 47.581 5.161 1.00 0.00 C ATOM 0 H LEU A 17 52.024 50.376 9.543 1.00 0.00 H new ATOM 0 HA LEU A 17 54.197 50.853 7.828 1.00 0.00 H new ATOM 0 HB2 LEU A 17 53.442 50.213 5.675 1.00 0.00 H new ATOM 0 HB3 LEU A 17 54.076 48.925 6.680 1.00 0.00 H new ATOM 0 HG LEU A 17 51.658 48.267 7.086 1.00 0.00 H new ATOM 0 HD11 LEU A 17 50.043 48.743 5.248 1.00 0.00 H new ATOM 0 HD12 LEU A 17 50.464 50.196 6.184 1.00 0.00 H new ATOM 0 HD13 LEU A 17 51.186 49.931 4.579 1.00 0.00 H new ATOM 0 HD21 LEU A 17 51.601 46.961 4.897 1.00 0.00 H new ATOM 0 HD22 LEU A 17 52.866 48.039 4.260 1.00 0.00 H new ATOM 0 HD23 LEU A 17 53.222 46.962 5.631 1.00 0.00 H new ATOM 275 N VAL A 18 52.552 52.809 6.885 1.00 0.00 N ATOM 276 CA VAL A 18 51.640 53.980 6.643 1.00 0.00 C ATOM 277 C VAL A 18 50.308 53.574 5.908 1.00 0.00 C ATOM 278 O VAL A 18 50.289 53.287 4.707 1.00 0.00 O ATOM 279 CB VAL A 18 52.345 55.214 5.973 1.00 0.00 C ATOM 280 CG1 VAL A 18 53.308 55.967 6.919 1.00 0.00 C ATOM 281 CG2 VAL A 18 53.071 54.939 4.636 1.00 0.00 C ATOM 0 H VAL A 18 53.470 52.898 6.449 1.00 0.00 H new ATOM 0 HA VAL A 18 51.356 54.321 7.638 1.00 0.00 H new ATOM 0 HB VAL A 18 51.488 55.847 5.742 1.00 0.00 H new ATOM 0 HG11 VAL A 18 53.758 56.806 6.388 1.00 0.00 H new ATOM 0 HG12 VAL A 18 52.754 56.338 7.782 1.00 0.00 H new ATOM 0 HG13 VAL A 18 54.092 55.289 7.256 1.00 0.00 H new ATOM 0 HG21 VAL A 18 53.519 55.862 4.269 1.00 0.00 H new ATOM 0 HG22 VAL A 18 53.851 54.194 4.792 1.00 0.00 H new ATOM 0 HG23 VAL A 18 52.355 54.566 3.903 1.00 0.00 H new ATOM 291 N PHE A 19 49.199 53.513 6.672 1.00 0.00 N ATOM 292 CA PHE A 19 47.886 53.031 6.169 1.00 0.00 C ATOM 293 C PHE A 19 47.194 54.120 5.293 1.00 0.00 C ATOM 294 O PHE A 19 46.991 55.258 5.731 1.00 0.00 O ATOM 295 CB PHE A 19 47.028 52.625 7.405 1.00 0.00 C ATOM 296 CG PHE A 19 45.702 51.898 7.096 1.00 0.00 C ATOM 297 CD1 PHE A 19 44.530 52.626 6.851 1.00 0.00 C ATOM 298 CD2 PHE A 19 45.650 50.501 7.079 1.00 0.00 C ATOM 299 CE1 PHE A 19 43.334 51.967 6.574 1.00 0.00 C ATOM 300 CE2 PHE A 19 44.449 49.843 6.816 1.00 0.00 C ATOM 301 CZ PHE A 19 43.296 50.576 6.555 1.00 0.00 C ATOM 0 H PHE A 19 49.182 53.794 7.652 1.00 0.00 H new ATOM 0 HA PHE A 19 48.012 52.164 5.521 1.00 0.00 H new ATOM 0 HB2 PHE A 19 47.631 51.982 8.046 1.00 0.00 H new ATOM 0 HB3 PHE A 19 46.802 53.525 7.977 1.00 0.00 H new ATOM 0 HD1 PHE A 19 44.554 53.705 6.877 1.00 0.00 H new ATOM 0 HD2 PHE A 19 46.545 49.928 7.271 1.00 0.00 H new ATOM 0 HE1 PHE A 19 42.437 52.535 6.374 1.00 0.00 H new ATOM 0 HE2 PHE A 19 44.414 48.764 6.815 1.00 0.00 H new ATOM 0 HZ PHE A 19 42.370 50.065 6.337 1.00 0.00 H new ATOM 311 N PHE A 20 46.797 53.745 4.069 1.00 0.00 N ATOM 312 CA PHE A 20 46.041 54.651 3.165 1.00 0.00 C ATOM 313 C PHE A 20 44.513 54.406 3.353 1.00 0.00 C ATOM 314 O PHE A 20 43.996 53.327 3.042 1.00 0.00 O ATOM 315 CB PHE A 20 46.496 54.446 1.693 1.00 0.00 C ATOM 316 CG PHE A 20 47.900 54.986 1.356 1.00 0.00 C ATOM 317 CD1 PHE A 20 48.067 56.308 0.928 1.00 0.00 C ATOM 318 CD2 PHE A 20 49.023 54.159 1.478 1.00 0.00 C ATOM 319 CE1 PHE A 20 49.337 56.793 0.622 1.00 0.00 C ATOM 320 CE2 PHE A 20 50.292 54.647 1.175 1.00 0.00 C ATOM 321 CZ PHE A 20 50.448 55.962 0.745 1.00 0.00 C ATOM 0 H PHE A 20 46.982 52.823 3.674 1.00 0.00 H new ATOM 0 HA PHE A 20 46.248 55.691 3.418 1.00 0.00 H new ATOM 0 HB2 PHE A 20 46.471 53.380 1.468 1.00 0.00 H new ATOM 0 HB3 PHE A 20 45.772 54.928 1.036 1.00 0.00 H new ATOM 0 HD1 PHE A 20 47.208 56.955 0.834 1.00 0.00 H new ATOM 0 HD2 PHE A 20 48.905 53.138 1.809 1.00 0.00 H new ATOM 0 HE1 PHE A 20 49.460 57.813 0.289 1.00 0.00 H new ATOM 0 HE2 PHE A 20 51.155 54.005 1.274 1.00 0.00 H new ATOM 0 HZ PHE A 20 51.432 56.338 0.506 1.00 0.00 H new ATOM 331 N ALA A 21 43.798 55.419 3.866 1.00 0.00 N ATOM 332 CA ALA A 21 42.318 55.379 3.992 1.00 0.00 C ATOM 333 C ALA A 21 41.566 55.596 2.636 1.00 0.00 C ATOM 334 O ALA A 21 42.094 56.234 1.716 1.00 0.00 O ATOM 335 CB ALA A 21 41.976 56.466 5.031 1.00 0.00 C ATOM 0 H ALA A 21 44.217 56.285 4.205 1.00 0.00 H new ATOM 0 HA ALA A 21 41.984 54.390 4.307 1.00 0.00 H new ATOM 0 HB1 ALA A 21 40.897 56.500 5.181 1.00 0.00 H new ATOM 0 HB2 ALA A 21 42.466 56.233 5.976 1.00 0.00 H new ATOM 0 HB3 ALA A 21 42.323 57.435 4.672 1.00 0.00 H new ATOM 341 N GLU A 22 40.325 55.078 2.510 1.00 0.00 N ATOM 342 CA GLU A 22 39.503 55.242 1.267 1.00 0.00 C ATOM 343 C GLU A 22 38.854 56.666 1.071 1.00 0.00 C ATOM 344 O GLU A 22 37.637 56.865 1.038 1.00 0.00 O ATOM 345 CB GLU A 22 38.565 54.014 1.095 1.00 0.00 C ATOM 346 CG GLU A 22 37.370 53.841 2.069 1.00 0.00 C ATOM 347 CD GLU A 22 36.530 52.605 1.775 1.00 0.00 C ATOM 348 OE1 GLU A 22 35.721 52.638 0.824 1.00 0.00 O ATOM 349 OE2 GLU A 22 36.673 51.599 2.501 1.00 0.00 O ATOM 0 H GLU A 22 39.862 54.543 3.245 1.00 0.00 H new ATOM 0 HA GLU A 22 40.176 55.237 0.410 1.00 0.00 H new ATOM 0 HB2 GLU A 22 38.163 54.046 0.082 1.00 0.00 H new ATOM 0 HB3 GLU A 22 39.180 53.117 1.166 1.00 0.00 H new ATOM 0 HG2 GLU A 22 37.747 53.781 3.090 1.00 0.00 H new ATOM 0 HG3 GLU A 22 36.735 54.725 2.015 1.00 0.00 H new