USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 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 15 HIS : no HD1:sc= -0.278 K(o=-3.8,f=-3.3) USER MOD Set 1.2: A 22 ASN : amide:sc= -3.52! C(o=-3.8!,f=-4.2!) USER MOD Set 2.1: A 14 LYS NZ :NH3+ -124:sc= 0.285 (180deg=-0.326) USER MOD Set 2.2: A 18 HIS : no HD1:sc= -1.27 K(o=-0.99,f=-8.9!) USER MOD Single : A 11 HIS : no HD1:sc= -0.775 K(o=-0.77,f=-0.19) USER MOD Single : A 23 HIS : no HD1:sc= -3.35 K(o=-3.3,f=-4.4!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.364 14.466 0.058 1.00 0.00 N ATOM 138 CA ARG A 10 50.909 14.357 0.111 1.00 0.00 C ATOM 139 C ARG A 10 50.437 13.097 -0.609 1.00 0.00 C ATOM 140 O ARG A 10 49.261 12.970 -0.949 1.00 0.00 O ATOM 141 CB ARG A 10 50.265 15.586 -0.533 1.00 0.00 C ATOM 142 CG ARG A 10 50.793 15.757 -1.959 1.00 0.00 C ATOM 143 CD ARG A 10 50.171 17.006 -2.587 1.00 0.00 C ATOM 144 NE ARG A 10 48.686 16.915 -2.505 1.00 0.00 N ATOM 145 CZ ARG A 10 47.951 17.956 -2.790 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.499 19.016 -3.319 1.00 0.00 N ATOM 147 NH2 ARG A 10 46.669 17.936 -2.546 1.00 0.00 N ATOM 0 HA ARG A 10 50.609 14.298 1.157 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.181 15.475 -0.547 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.487 16.476 0.056 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.879 15.845 -1.948 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.551 14.878 -2.556 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.521 17.899 -2.069 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.484 17.098 -3.627 1.00 0.00 H new ATOM 0 HE ARG A 10 48.243 16.039 -2.226 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.501 19.031 -3.510 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.925 19.829 -3.542 1.00 0.00 H new ATOM 0 HH21 ARG A 10 46.241 17.107 -2.133 1.00 0.00 H new ATOM 0 HH22 ARG A 10 46.095 18.749 -2.769 1.00 0.00 H new ATOM 161 N HIS A 11 51.363 12.162 -0.834 1.00 0.00 N ATOM 162 CA HIS A 11 51.034 10.902 -1.511 1.00 0.00 C ATOM 163 C HIS A 11 51.662 9.742 -0.797 1.00 0.00 C ATOM 164 O HIS A 11 52.736 9.866 -0.214 1.00 0.00 O ATOM 165 CB HIS A 11 51.494 10.935 -2.970 1.00 0.00 C ATOM 166 CG HIS A 11 50.769 12.026 -3.706 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.438 13.001 -4.430 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.431 12.307 -3.846 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.511 13.814 -4.968 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.272 13.436 -4.644 1.00 0.00 N ATOM 0 H HIS A 11 52.341 12.251 -0.560 1.00 0.00 H new ATOM 0 HA HIS A 11 49.951 10.780 -1.492 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.570 11.104 -3.018 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.301 9.973 -3.444 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.626 11.739 -3.404 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.741 14.669 -5.587 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.397 13.880 -4.922 1.00 0.00 H new ATOM 178 N ALA A 12 50.923 8.629 -0.842 1.00 0.00 N ATOM 179 CA ALA A 12 51.280 7.368 -0.193 1.00 0.00 C ATOM 180 C ALA A 12 51.152 7.509 1.292 1.00 0.00 C ATOM 181 O ALA A 12 50.628 6.637 1.978 1.00 0.00 O ATOM 182 CB ALA A 12 52.631 7.074 -0.430 1.00 0.00 C ATOM 0 H ALA A 12 50.037 8.581 -1.345 1.00 0.00 H new ATOM 0 HA ALA A 12 50.622 6.593 -0.587 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.889 6.133 0.056 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.801 6.986 -1.503 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.253 7.873 -0.028 1.00 0.00 H new ATOM 188 N ALA A 13 51.406 8.753 1.748 1.00 0.00 N ATOM 189 CA ALA A 13 50.994 9.049 3.065 1.00 0.00 C ATOM 190 C ALA A 13 49.503 8.845 2.798 1.00 0.00 C ATOM 191 O ALA A 13 48.626 8.963 3.653 1.00 0.00 O ATOM 192 CB ALA A 13 51.320 10.484 3.460 1.00 0.00 C ATOM 0 H ALA A 13 51.868 9.503 1.234 1.00 0.00 H new ATOM 0 HA ALA A 13 51.443 8.477 3.877 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.985 10.665 4.481 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.397 10.643 3.398 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.812 11.172 2.784 1.00 0.00 H new ATOM 198 N LYS A 14 49.318 8.444 1.476 1.00 0.00 N ATOM 199 CA LYS A 14 48.023 8.098 0.896 1.00 0.00 C ATOM 200 C LYS A 14 47.971 6.638 0.471 1.00 0.00 C ATOM 201 O LYS A 14 48.862 5.870 0.765 1.00 0.00 O ATOM 202 CB LYS A 14 47.906 8.908 -0.377 1.00 0.00 C ATOM 203 CG LYS A 14 46.451 8.965 -0.930 1.00 0.00 C ATOM 204 CD LYS A 14 46.140 10.371 -1.470 1.00 0.00 C ATOM 205 CE LYS A 14 44.836 10.339 -2.271 1.00 0.00 C ATOM 206 NZ LYS A 14 43.736 9.819 -1.410 1.00 0.00 N ATOM 0 H LYS A 14 50.089 8.364 0.813 1.00 0.00 H new ATOM 0 HA LYS A 14 47.238 8.288 1.628 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.258 9.923 -0.189 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.561 8.479 -1.136 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.327 8.228 -1.723 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.745 8.706 -0.141 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.054 11.077 -0.644 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.958 10.718 -2.102 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.591 11.340 -2.627 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.953 9.707 -3.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.295 8.996 -1.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.122 9.535 -0.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.022 10.562 -1.273 1.00 0.00 H new ATOM 220 N HIS A 15 46.910 6.300 -0.276 1.00 0.00 N ATOM 221 CA HIS A 15 46.703 4.953 -0.816 1.00 0.00 C ATOM 222 C HIS A 15 47.212 3.880 0.127 1.00 0.00 C ATOM 223 O HIS A 15 47.428 2.742 -0.284 1.00 0.00 O ATOM 224 CB HIS A 15 47.416 4.822 -2.163 1.00 0.00 C ATOM 225 CG HIS A 15 46.824 5.798 -3.141 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.609 6.659 -3.892 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.526 6.060 -3.505 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.784 7.393 -4.661 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.504 7.068 -4.465 1.00 0.00 N ATOM 0 H HIS A 15 46.170 6.957 -0.522 1.00 0.00 H new ATOM 0 HA HIS A 15 45.630 4.810 -0.941 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.482 5.014 -2.042 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.316 3.805 -2.542 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.655 5.560 -3.107 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.117 8.153 -5.353 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.686 7.472 -4.921 1.00 0.00 H new ATOM 237 N ILE A 16 47.391 4.259 1.383 1.00 0.00 N ATOM 238 CA ILE A 16 47.867 3.359 2.399 1.00 0.00 C ATOM 239 C ILE A 16 48.080 4.104 3.665 1.00 0.00 C ATOM 240 O ILE A 16 47.653 3.695 4.744 1.00 0.00 O ATOM 241 CB ILE A 16 49.146 2.582 1.965 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.791 1.887 3.197 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.171 3.547 1.303 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.619 0.663 2.767 1.00 0.00 C ATOM 0 H ILE A 16 47.207 5.205 1.718 1.00 0.00 H new ATOM 0 HA ILE A 16 47.102 2.599 2.558 1.00 0.00 H new ATOM 0 HB ILE A 16 48.860 1.823 1.236 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.429 2.595 3.726 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.012 1.577 3.894 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.058 2.988 1.006 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.721 4.008 0.423 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.453 4.323 2.015 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.060 0.194 3.647 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.973 -0.053 2.260 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.412 0.980 2.089 1.00 0.00 H new ATOM 256 N GLY A 17 48.638 5.238 3.498 1.00 0.00 N ATOM 257 CA GLY A 17 48.808 6.132 4.599 1.00 0.00 C ATOM 258 C GLY A 17 47.456 6.757 4.824 1.00 0.00 C ATOM 259 O GLY A 17 47.192 7.369 5.859 1.00 0.00 O ATOM 0 H GLY A 17 48.992 5.582 2.605 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.147 5.600 5.488 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.559 6.890 4.376 1.00 0.00 H new ATOM 263 N HIS A 18 46.566 6.548 3.823 1.00 0.00 N ATOM 264 CA HIS A 18 45.192 7.053 3.909 1.00 0.00 C ATOM 265 C HIS A 18 44.286 5.958 4.482 1.00 0.00 C ATOM 266 O HIS A 18 43.457 6.235 5.345 1.00 0.00 O ATOM 267 CB HIS A 18 44.684 7.484 2.504 1.00 0.00 C ATOM 268 CG HIS A 18 44.807 8.981 2.321 1.00 0.00 C ATOM 269 ND1 HIS A 18 44.036 9.676 1.403 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.604 9.922 2.928 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.379 10.973 1.482 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.332 11.178 2.396 1.00 0.00 N ATOM 0 H HIS A 18 46.779 6.041 2.964 1.00 0.00 H new ATOM 0 HA HIS A 18 45.171 7.924 4.564 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.258 6.971 1.732 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.644 7.183 2.381 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.331 9.717 3.700 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.938 11.754 0.880 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.767 12.065 2.649 1.00 0.00 H new ATOM 280 N ALA A 19 44.451 4.718 3.996 1.00 0.00 N ATOM 281 CA ALA A 19 43.631 3.596 4.475 1.00 0.00 C ATOM 282 C ALA A 19 43.773 2.401 3.536 1.00 0.00 C ATOM 283 O ALA A 19 43.018 1.434 3.637 1.00 0.00 O ATOM 284 CB ALA A 19 42.150 4.012 4.561 1.00 0.00 C ATOM 0 H ALA A 19 45.135 4.469 3.281 1.00 0.00 H new ATOM 0 HA ALA A 19 43.979 3.315 5.469 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.556 3.170 4.917 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.046 4.848 5.253 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.799 4.312 3.574 1.00 0.00 H new ATOM 290 N ALA A 20 44.722 2.478 2.611 1.00 0.00 N ATOM 291 CA ALA A 20 44.919 1.399 1.652 1.00 0.00 C ATOM 292 C ALA A 20 43.626 1.188 0.880 1.00 0.00 C ATOM 293 O ALA A 20 43.463 0.210 0.150 1.00 0.00 O ATOM 294 CB ALA A 20 45.323 0.120 2.374 1.00 0.00 C ATOM 0 H ALA A 20 45.360 3.267 2.505 1.00 0.00 H new ATOM 0 HA ALA A 20 45.718 1.663 0.959 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.467 -0.679 1.646 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.253 0.287 2.918 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.539 -0.165 3.075 1.00 0.00 H new ATOM 300 N VAL A 21 42.707 2.131 1.068 1.00 0.00 N ATOM 301 CA VAL A 21 41.401 2.099 0.422 1.00 0.00 C ATOM 302 C VAL A 21 40.941 3.527 0.160 1.00 0.00 C ATOM 303 O VAL A 21 39.932 3.744 -0.505 1.00 0.00 O ATOM 304 CB VAL A 21 40.364 1.408 1.332 1.00 0.00 C ATOM 305 CG1 VAL A 21 38.979 1.411 0.655 1.00 0.00 C ATOM 306 CG2 VAL A 21 40.813 -0.036 1.605 1.00 0.00 C ATOM 0 H VAL A 21 42.848 2.939 1.674 1.00 0.00 H new ATOM 0 HA VAL A 21 41.486 1.544 -0.512 1.00 0.00 H new ATOM 0 HB VAL A 21 40.291 1.951 2.275 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.255 0.921 1.306 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.666 2.439 0.472 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.036 0.875 -0.293 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.083 -0.529 2.248 1.00 0.00 H new ATOM 0 HG22 VAL A 21 40.890 -0.577 0.662 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.785 -0.028 2.099 1.00 0.00 H new ATOM 316 N ASN A 22 41.709 4.481 0.715 1.00 0.00 N ATOM 317 CA ASN A 22 41.443 5.929 0.598 1.00 0.00 C ATOM 318 C ASN A 22 40.725 6.434 1.843 1.00 0.00 C ATOM 319 O ASN A 22 40.958 7.552 2.301 1.00 0.00 O ATOM 320 CB ASN A 22 40.606 6.285 -0.637 1.00 0.00 C ATOM 321 CG ASN A 22 41.176 5.587 -1.876 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.476 4.867 -2.559 1.00 0.00 O ATOM 323 ND2 ASN A 22 42.428 5.773 -2.194 1.00 0.00 N ATOM 0 H ASN A 22 42.542 4.268 1.264 1.00 0.00 H new ATOM 0 HA ASN A 22 42.414 6.413 0.492 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.570 5.983 -0.484 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.604 7.365 -0.786 1.00 0.00 H new ATOM 0 HD21 ASN A 22 42.819 5.314 -3.016 1.00 0.00 H new ATOM 0 HD22 ASN A 22 43.016 6.378 -1.620 1.00 0.00 H new ATOM 330 N HIS A 23 39.849 5.597 2.382 1.00 0.00 N ATOM 331 CA HIS A 23 39.086 5.951 3.579 1.00 0.00 C ATOM 332 C HIS A 23 38.596 4.694 4.289 1.00 0.00 C ATOM 333 O HIS A 23 37.685 4.014 3.814 1.00 0.00 O ATOM 334 CB HIS A 23 37.886 6.821 3.195 1.00 0.00 C ATOM 335 CG HIS A 23 38.371 8.156 2.697 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.186 8.977 3.460 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.162 8.826 1.517 1.00 0.00 C ATOM 338 CE1 HIS A 23 39.436 10.084 2.738 1.00 0.00 C ATOM 339 NE2 HIS A 23 38.836 10.044 1.546 1.00 0.00 N ATOM 0 H HIS A 23 39.647 4.668 2.012 1.00 0.00 H new ATOM 0 HA HIS A 23 39.738 6.507 4.253 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.297 6.326 2.423 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.232 6.958 4.057 1.00 0.00 H new ATOM 0 HD2 HIS A 23 37.566 8.464 0.692 1.00 0.00 H new ATOM 0 HE1 HIS A 23 40.048 10.905 3.081 1.00 0.00 H new ATOM 0 HE2 HIS A 23 38.865 10.753 0.814 1.00 0.00 H new ATOM 347 N TYR A 24 39.205 4.392 5.431 1.00 0.00 N ATOM 348 CA TYR A 24 38.825 3.214 6.202 1.00 0.00 C ATOM 349 C TYR A 24 37.368 3.310 6.644 1.00 0.00 C ATOM 350 O TYR A 24 36.777 2.324 7.085 1.00 0.00 O ATOM 351 CB TYR A 24 39.727 3.084 7.432 1.00 0.00 C ATOM 352 CG TYR A 24 39.375 1.823 8.184 1.00 0.00 C ATOM 353 CD1 TYR A 24 39.972 0.596 7.822 1.00 0.00 C ATOM 354 CD2 TYR A 24 38.450 1.870 9.251 1.00 0.00 C ATOM 355 CE1 TYR A 24 39.644 -0.583 8.525 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.122 0.690 9.954 1.00 0.00 C ATOM 357 CZ TYR A 24 38.719 -0.537 9.591 1.00 0.00 C ATOM 358 OH TYR A 24 38.317 -1.705 10.205 1.00 0.00 O ATOM 0 H TYR A 24 39.959 4.943 5.841 1.00 0.00 H new ATOM 0 HA TYR A 24 38.943 2.334 5.570 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.773 3.058 7.128 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.604 3.952 8.079 1.00 0.00 H new ATOM 0 HD1 TYR A 24 40.680 0.560 7.007 1.00 0.00 H new ATOM 0 HD2 TYR A 24 37.994 2.809 9.529 1.00 0.00 H new ATOM 0 HE1 TYR A 24 40.101 -1.521 8.247 1.00 0.00 H new ATOM 0 HE2 TYR A 24 37.415 0.726 10.769 1.00 0.00 H new ATOM 0 HH TYR A 24 37.679 -1.496 10.919 1.00 0.00 H new ATOM 368 N LEU A 25 36.795 4.503 6.522 1.00 0.00 N ATOM 369 CA LEU A 25 35.406 4.716 6.913 1.00 0.00 C ATOM 370 C LEU A 25 34.915 6.064 6.385 1.00 0.00 C ATOM 371 O LEU A 25 34.145 6.123 5.425 1.00 0.00 O ATOM 372 CB LEU A 25 35.291 4.661 8.451 1.00 0.00 C ATOM 373 CG LEU A 25 33.868 4.258 8.910 1.00 0.00 C ATOM 374 CD1 LEU A 25 32.813 5.123 8.206 1.00 0.00 C ATOM 375 CD2 LEU A 25 33.595 2.759 8.635 1.00 0.00 C ATOM 0 H LEU A 25 37.266 5.331 6.158 1.00 0.00 H new ATOM 0 HA LEU A 25 34.783 3.932 6.484 1.00 0.00 H new ATOM 0 HB2 LEU A 25 36.015 3.947 8.844 1.00 0.00 H new ATOM 0 HB3 LEU A 25 35.545 5.635 8.869 1.00 0.00 H new ATOM 0 HG LEU A 25 33.804 4.425 9.985 1.00 0.00 H new ATOM 0 HD11 LEU A 25 31.818 4.827 8.540 1.00 0.00 H new ATOM 0 HD12 LEU A 25 32.981 6.172 8.450 1.00 0.00 H new ATOM 0 HD13 LEU A 25 32.890 4.985 7.128 1.00 0.00 H new ATOM 0 HD21 LEU A 25 32.588 2.505 8.968 1.00 0.00 H new ATOM 0 HD22 LEU A 25 33.684 2.563 7.566 1.00 0.00 H new ATOM 0 HD23 LEU A 25 34.320 2.152 9.177 1.00 0.00 H new