USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, 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 Set 1.1: A 11 HIS : no HD1:sc= -0.738 K(o=-0.86,f=-2.3) USER MOD Set 1.2: A 15 HIS : no HE2:sc= -0.123 K(o=-0.86,f=-1.5) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= -1.95 K(o=-1.9,f=-3.5!) USER MOD Single : A 22 ASN : amide:sc= -0.0142 X(o=-0.014,f=-0.44) USER MOD Single : A 23 HIS : no HD1:sc= -2.25 K(o=-2.3,f=-3.2!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.253 14.203 0.199 1.00 0.00 N ATOM 138 CA ARG A 10 50.919 14.372 -0.383 1.00 0.00 C ATOM 139 C ARG A 10 50.514 13.113 -1.139 1.00 0.00 C ATOM 140 O ARG A 10 49.519 13.107 -1.864 1.00 0.00 O ATOM 141 CB ARG A 10 50.907 15.567 -1.339 1.00 0.00 C ATOM 142 CG ARG A 10 51.465 16.802 -0.628 1.00 0.00 C ATOM 143 CD ARG A 10 51.268 18.034 -1.514 1.00 0.00 C ATOM 144 NE ARG A 10 49.812 18.304 -1.675 1.00 0.00 N ATOM 145 CZ ARG A 10 49.409 19.235 -2.497 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.165 19.628 -2.480 1.00 0.00 N ATOM 147 NH2 ARG A 10 50.252 19.772 -3.336 1.00 0.00 N ATOM 0 HA ARG A 10 50.209 14.552 0.424 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.504 15.344 -2.223 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.891 15.761 -1.681 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.960 16.944 0.328 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.524 16.662 -0.411 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.762 18.898 -1.069 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.728 17.871 -2.489 1.00 0.00 H new ATOM 0 HE ARG A 10 49.130 17.762 -1.144 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.506 19.208 -1.824 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.851 20.355 -3.123 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.224 19.464 -3.349 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.938 20.499 -3.979 1.00 0.00 H new ATOM 161 N HIS A 11 51.285 12.047 -0.956 1.00 0.00 N ATOM 162 CA HIS A 11 50.994 10.780 -1.617 1.00 0.00 C ATOM 163 C HIS A 11 51.594 9.637 -0.855 1.00 0.00 C ATOM 164 O HIS A 11 52.652 9.769 -0.244 1.00 0.00 O ATOM 165 CB HIS A 11 51.500 10.788 -3.061 1.00 0.00 C ATOM 166 CG HIS A 11 51.144 9.487 -3.726 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.929 8.353 -3.601 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.089 9.125 -4.527 1.00 0.00 C ATOM 169 CE1 HIS A 11 51.342 7.372 -4.309 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.216 7.788 -4.894 1.00 0.00 N ATOM 0 H HIS A 11 52.112 12.034 -0.359 1.00 0.00 H new ATOM 0 HA HIS A 11 49.912 10.650 -1.638 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.058 11.621 -3.608 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.580 10.933 -3.078 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.283 9.778 -4.827 1.00 0.00 H new ATOM 0 HE1 HIS A 11 51.734 6.369 -4.394 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.585 7.244 -5.483 1.00 0.00 H new ATOM 178 N ALA A 12 50.848 8.531 -0.892 1.00 0.00 N ATOM 179 CA ALA A 12 51.174 7.286 -0.201 1.00 0.00 C ATOM 180 C ALA A 12 51.000 7.465 1.277 1.00 0.00 C ATOM 181 O ALA A 12 50.450 6.612 1.967 1.00 0.00 O ATOM 182 CB ALA A 12 52.528 6.972 -0.389 1.00 0.00 C ATOM 0 H ALA A 12 49.976 8.477 -1.419 1.00 0.00 H new ATOM 0 HA ALA A 12 50.522 6.507 -0.596 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.761 6.042 0.130 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.730 6.854 -1.454 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.147 7.776 0.010 1.00 0.00 H new ATOM 188 N ALA A 13 51.245 8.719 1.710 1.00 0.00 N ATOM 189 CA ALA A 13 50.791 9.048 3.004 1.00 0.00 C ATOM 190 C ALA A 13 49.308 8.841 2.690 1.00 0.00 C ATOM 191 O ALA A 13 48.402 8.984 3.512 1.00 0.00 O ATOM 192 CB ALA A 13 51.108 10.490 3.376 1.00 0.00 C ATOM 0 H ALA A 13 51.727 9.454 1.193 1.00 0.00 H new ATOM 0 HA ALA A 13 51.211 8.495 3.844 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.739 10.696 4.381 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.187 10.645 3.347 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.626 11.163 2.667 1.00 0.00 H new ATOM 198 N LYS A 14 49.168 8.407 1.372 1.00 0.00 N ATOM 199 CA LYS A 14 47.891 8.053 0.757 1.00 0.00 C ATOM 200 C LYS A 14 47.846 6.579 0.367 1.00 0.00 C ATOM 201 O LYS A 14 48.719 5.816 0.719 1.00 0.00 O ATOM 202 CB LYS A 14 47.814 8.837 -0.537 1.00 0.00 C ATOM 203 CG LYS A 14 46.371 8.879 -1.131 1.00 0.00 C ATOM 204 CD LYS A 14 46.034 10.278 -1.685 1.00 0.00 C ATOM 205 CE LYS A 14 46.822 10.529 -2.971 1.00 0.00 C ATOM 206 NZ LYS A 14 46.560 11.915 -3.451 1.00 0.00 N ATOM 0 H LYS A 14 49.961 8.306 0.739 1.00 0.00 H new ATOM 0 HA LYS A 14 47.083 8.263 1.458 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.160 9.856 -0.361 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.490 8.392 -1.267 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.281 8.139 -1.926 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.650 8.607 -0.360 1.00 0.00 H new ATOM 0 HD2 LYS A 14 44.965 10.353 -1.882 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.276 11.040 -0.945 1.00 0.00 H new ATOM 0 HE2 LYS A 14 47.888 10.391 -2.790 1.00 0.00 H new ATOM 0 HE3 LYS A 14 46.532 9.807 -3.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 47.096 12.087 -4.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.544 12.031 -3.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 46.857 12.596 -2.724 1.00 0.00 H new ATOM 220 N HIS A 15 46.815 6.220 -0.415 1.00 0.00 N ATOM 221 CA HIS A 15 46.628 4.855 -0.923 1.00 0.00 C ATOM 222 C HIS A 15 47.101 3.812 0.073 1.00 0.00 C ATOM 223 O HIS A 15 47.347 2.666 -0.296 1.00 0.00 O ATOM 224 CB HIS A 15 47.400 4.682 -2.236 1.00 0.00 C ATOM 225 CG HIS A 15 46.770 5.519 -3.316 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.367 6.673 -3.798 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.602 5.374 -4.023 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.566 7.174 -4.756 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.476 6.421 -4.933 1.00 0.00 N ATOM 0 H HIS A 15 46.088 6.870 -0.712 1.00 0.00 H new ATOM 0 HA HIS A 15 45.561 4.708 -1.088 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.441 4.975 -2.097 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.401 3.633 -2.531 1.00 0.00 H new ATOM 0 HD1 HIS A 15 48.252 7.070 -3.484 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.891 4.572 -3.894 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.778 8.074 -5.314 1.00 0.00 H new ATOM 237 N ILE A 16 47.223 4.221 1.325 1.00 0.00 N ATOM 238 CA ILE A 16 47.668 3.348 2.376 1.00 0.00 C ATOM 239 C ILE A 16 47.832 4.127 3.626 1.00 0.00 C ATOM 240 O ILE A 16 47.318 3.778 4.689 1.00 0.00 O ATOM 241 CB ILE A 16 48.971 2.564 2.008 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.611 1.941 3.286 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.008 3.499 1.319 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.374 0.654 2.935 1.00 0.00 C ATOM 0 H ILE A 16 47.014 5.171 1.632 1.00 0.00 H new ATOM 0 HA ILE A 16 46.903 2.585 2.525 1.00 0.00 H new ATOM 0 HB ILE A 16 48.695 1.769 1.315 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.290 2.659 3.746 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.834 1.722 4.019 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.904 2.930 1.073 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.577 3.910 0.406 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.269 4.313 1.995 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.814 0.234 3.839 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.686 -0.069 2.496 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.164 0.883 2.220 1.00 0.00 H new ATOM 256 N GLY A 17 48.454 5.224 3.454 1.00 0.00 N ATOM 257 CA GLY A 17 48.599 6.148 4.533 1.00 0.00 C ATOM 258 C GLY A 17 47.244 6.780 4.707 1.00 0.00 C ATOM 259 O GLY A 17 46.953 7.411 5.724 1.00 0.00 O ATOM 0 H GLY A 17 48.879 5.518 2.574 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.915 5.640 5.444 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.356 6.899 4.307 1.00 0.00 H new ATOM 263 N HIS A 18 46.385 6.561 3.684 1.00 0.00 N ATOM 264 CA HIS A 18 45.015 7.075 3.718 1.00 0.00 C ATOM 265 C HIS A 18 44.085 6.020 4.326 1.00 0.00 C ATOM 266 O HIS A 18 43.224 6.353 5.140 1.00 0.00 O ATOM 267 CB HIS A 18 44.534 7.443 2.285 1.00 0.00 C ATOM 268 CG HIS A 18 44.627 8.934 2.055 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.567 9.724 2.700 1.00 0.00 N ATOM 270 CD2 HIS A 18 43.903 9.787 1.258 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.384 10.991 2.283 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.383 11.085 1.404 1.00 0.00 N ATOM 0 H HIS A 18 46.621 6.038 2.841 1.00 0.00 H new ATOM 0 HA HIS A 18 44.993 7.975 4.332 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.140 6.918 1.547 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.505 7.112 2.146 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.268 9.404 3.368 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.085 9.495 0.616 1.00 0.00 H new ATOM 0 HE1 HIS A 18 45.975 11.830 2.619 1.00 0.00 H new ATOM 280 N ALA A 19 44.246 4.752 3.924 1.00 0.00 N ATOM 281 CA ALA A 19 43.370 3.703 4.459 1.00 0.00 C ATOM 282 C ALA A 19 43.829 2.308 4.057 1.00 0.00 C ATOM 283 O ALA A 19 43.006 1.473 3.684 1.00 0.00 O ATOM 284 CB ALA A 19 41.958 3.913 3.936 1.00 0.00 C ATOM 0 H ALA A 19 44.948 4.436 3.255 1.00 0.00 H new ATOM 0 HA ALA A 19 43.404 3.774 5.546 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.304 3.136 4.331 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.594 4.890 4.254 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.962 3.864 2.847 1.00 0.00 H new ATOM 290 N ALA A 20 45.125 2.052 4.115 1.00 0.00 N ATOM 291 CA ALA A 20 45.642 0.742 3.734 1.00 0.00 C ATOM 292 C ALA A 20 45.432 0.492 2.237 1.00 0.00 C ATOM 293 O ALA A 20 46.050 -0.403 1.663 1.00 0.00 O ATOM 294 CB ALA A 20 44.963 -0.352 4.560 1.00 0.00 C ATOM 0 H ALA A 20 45.833 2.721 4.417 1.00 0.00 H new ATOM 0 HA ALA A 20 46.713 0.720 3.935 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.356 -1.326 4.268 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.160 -0.184 5.619 1.00 0.00 H new ATOM 0 HB3 ALA A 20 43.888 -0.327 4.383 1.00 0.00 H new ATOM 300 N VAL A 21 44.557 1.289 1.604 1.00 0.00 N ATOM 301 CA VAL A 21 44.284 1.135 0.172 1.00 0.00 C ATOM 302 C VAL A 21 43.933 2.484 -0.452 1.00 0.00 C ATOM 303 O VAL A 21 44.284 2.743 -1.601 1.00 0.00 O ATOM 304 CB VAL A 21 43.105 0.172 -0.067 1.00 0.00 C ATOM 305 CG1 VAL A 21 42.986 -0.127 -1.562 1.00 0.00 C ATOM 306 CG2 VAL A 21 43.343 -1.136 0.694 1.00 0.00 C ATOM 0 H VAL A 21 44.033 2.038 2.057 1.00 0.00 H new ATOM 0 HA VAL A 21 45.185 0.730 -0.288 1.00 0.00 H new ATOM 0 HB VAL A 21 42.185 0.635 0.289 1.00 0.00 H new ATOM 0 HG11 VAL A 21 42.152 -0.808 -1.732 1.00 0.00 H new ATOM 0 HG12 VAL A 21 42.813 0.801 -2.106 1.00 0.00 H new ATOM 0 HG13 VAL A 21 43.908 -0.588 -1.915 1.00 0.00 H new ATOM 0 HG21 VAL A 21 42.507 -1.814 0.522 1.00 0.00 H new ATOM 0 HG22 VAL A 21 44.264 -1.599 0.342 1.00 0.00 H new ATOM 0 HG23 VAL A 21 43.427 -0.926 1.760 1.00 0.00 H new ATOM 316 N ASN A 22 43.240 3.328 0.323 1.00 0.00 N ATOM 317 CA ASN A 22 42.820 4.667 -0.123 1.00 0.00 C ATOM 318 C ASN A 22 41.602 5.112 0.694 1.00 0.00 C ATOM 319 O ASN A 22 41.526 6.259 1.136 1.00 0.00 O ATOM 320 CB ASN A 22 42.486 4.679 -1.638 1.00 0.00 C ATOM 321 CG ASN A 22 41.576 5.866 -1.995 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.825 6.982 -1.585 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.528 5.665 -2.746 1.00 0.00 N ATOM 0 H ASN A 22 42.954 3.104 1.276 1.00 0.00 H new ATOM 0 HA ASN A 22 43.644 5.362 0.037 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.408 4.737 -2.216 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.995 3.745 -1.913 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.918 6.445 -2.989 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.319 4.728 -3.090 1.00 0.00 H new ATOM 330 N HIS A 23 40.652 4.201 0.884 1.00 0.00 N ATOM 331 CA HIS A 23 39.443 4.516 1.642 1.00 0.00 C ATOM 332 C HIS A 23 38.737 3.238 2.087 1.00 0.00 C ATOM 333 O HIS A 23 37.515 3.212 2.233 1.00 0.00 O ATOM 334 CB HIS A 23 38.492 5.352 0.784 1.00 0.00 C ATOM 335 CG HIS A 23 37.336 5.818 1.625 1.00 0.00 C ATOM 336 ND1 HIS A 23 36.043 5.363 1.420 1.00 0.00 N ATOM 337 CD2 HIS A 23 37.261 6.699 2.675 1.00 0.00 C ATOM 338 CE1 HIS A 23 35.252 5.966 2.326 1.00 0.00 C ATOM 339 NE2 HIS A 23 35.944 6.792 3.116 1.00 0.00 N ATOM 0 H HIS A 23 40.694 3.246 0.527 1.00 0.00 H new ATOM 0 HA HIS A 23 39.731 5.084 2.526 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.020 6.209 0.366 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.129 4.761 -0.057 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.097 7.238 3.095 1.00 0.00 H new ATOM 0 HE1 HIS A 23 34.187 5.802 2.405 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.585 7.367 3.878 1.00 0.00 H new ATOM 347 N TYR A 24 39.514 2.181 2.304 1.00 0.00 N ATOM 348 CA TYR A 24 38.951 0.903 2.734 1.00 0.00 C ATOM 349 C TYR A 24 38.599 0.947 4.218 1.00 0.00 C ATOM 350 O TYR A 24 37.996 0.014 4.749 1.00 0.00 O ATOM 351 CB TYR A 24 39.955 -0.222 2.480 1.00 0.00 C ATOM 352 CG TYR A 24 39.307 -1.551 2.789 1.00 0.00 C ATOM 353 CD1 TYR A 24 38.547 -2.211 1.800 1.00 0.00 C ATOM 354 CD2 TYR A 24 39.461 -2.134 4.067 1.00 0.00 C ATOM 355 CE1 TYR A 24 37.939 -3.453 2.087 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.853 -3.376 4.355 1.00 0.00 C ATOM 357 CZ TYR A 24 38.092 -4.036 3.364 1.00 0.00 C ATOM 358 OH TYR A 24 37.403 -5.189 3.681 1.00 0.00 O ATOM 0 H TYR A 24 40.528 2.182 2.191 1.00 0.00 H new ATOM 0 HA TYR A 24 38.043 0.715 2.161 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.288 -0.200 1.442 1.00 0.00 H new ATOM 0 HB3 TYR A 24 40.839 -0.083 3.102 1.00 0.00 H new ATOM 0 HD1 TYR A 24 38.430 -1.766 0.823 1.00 0.00 H new ATOM 0 HD2 TYR A 24 40.044 -1.630 4.824 1.00 0.00 H new ATOM 0 HE1 TYR A 24 37.357 -3.957 1.330 1.00 0.00 H new ATOM 0 HE2 TYR A 24 38.970 -3.821 5.332 1.00 0.00 H new ATOM 0 HH TYR A 24 37.621 -5.459 4.597 1.00 0.00 H new ATOM 368 N LEU A 25 38.981 2.033 4.882 1.00 0.00 N ATOM 369 CA LEU A 25 38.702 2.185 6.305 1.00 0.00 C ATOM 370 C LEU A 25 39.271 1.005 7.090 1.00 0.00 C ATOM 371 O LEU A 25 38.525 0.223 7.680 1.00 0.00 O ATOM 372 CB LEU A 25 37.189 2.283 6.536 1.00 0.00 C ATOM 373 CG LEU A 25 36.558 3.201 5.483 1.00 0.00 C ATOM 374 CD1 LEU A 25 35.066 3.362 5.785 1.00 0.00 C ATOM 375 CD2 LEU A 25 37.241 4.578 5.513 1.00 0.00 C ATOM 0 H LEU A 25 39.481 2.816 4.461 1.00 0.00 H new ATOM 0 HA LEU A 25 39.178 3.101 6.656 1.00 0.00 H new ATOM 0 HB2 LEU A 25 36.739 1.291 6.483 1.00 0.00 H new ATOM 0 HB3 LEU A 25 36.989 2.670 7.535 1.00 0.00 H new ATOM 0 HG LEU A 25 36.688 2.761 4.494 1.00 0.00 H new ATOM 0 HD11 LEU A 25 34.612 4.014 5.039 1.00 0.00 H new ATOM 0 HD12 LEU A 25 34.582 2.386 5.757 1.00 0.00 H new ATOM 0 HD13 LEU A 25 34.940 3.801 6.775 1.00 0.00 H new ATOM 0 HD21 LEU A 25 36.788 5.225 4.762 1.00 0.00 H new ATOM 0 HD22 LEU A 25 37.117 5.024 6.500 1.00 0.00 H new ATOM 0 HD23 LEU A 25 38.303 4.462 5.298 1.00 0.00 H new