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 22 ASN : amide:sc= -1.02 K(o=-2.6,f=-1.5) USER MOD Set 1.2: A 23 HIS : no HD1:sc= -1.56 K(o=-2.6,f=-4.6) USER MOD Set 2.1: A 14 LYS NZ :NH3+ -122:sc= -2.23 (180deg=-0.981) USER MOD Set 2.2: A 15 HIS : no HD1:sc= -1.27 K(o=-3.5,f=-8.1!) USER MOD Single : A 11 HIS : no HD1:sc= -3.13! C(o=-3.1!,f=-3.8!) USER MOD Single : A 18 HIS : no HD1:sc= -1.3 X(o=-1.3,f=-1.5) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.246 14.661 -0.179 1.00 0.00 N ATOM 138 CA ARG A 10 50.790 14.586 -0.230 1.00 0.00 C ATOM 139 C ARG A 10 50.340 13.358 -1.013 1.00 0.00 C ATOM 140 O ARG A 10 49.292 13.371 -1.661 1.00 0.00 O ATOM 141 CB ARG A 10 50.217 15.850 -0.874 1.00 0.00 C ATOM 142 CG ARG A 10 50.896 16.098 -2.224 1.00 0.00 C ATOM 143 CD ARG A 10 50.402 17.423 -2.806 1.00 0.00 C ATOM 144 NE ARG A 10 48.913 17.460 -2.768 1.00 0.00 N ATOM 145 CZ ARG A 10 48.273 18.498 -3.230 1.00 0.00 C ATOM 146 NH1 ARG A 10 47.299 18.340 -4.083 1.00 0.00 N ATOM 147 NH2 ARG A 10 48.609 19.698 -2.839 1.00 0.00 N ATOM 0 HA ARG A 10 50.417 14.504 0.791 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.141 15.743 -1.012 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.371 16.706 -0.217 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.979 16.124 -2.100 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.674 15.281 -2.911 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.811 18.257 -2.236 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.753 17.535 -3.832 1.00 0.00 H new ATOM 0 HE ARG A 10 48.394 16.672 -2.380 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.037 17.403 -4.390 1.00 0.00 H new ATOM 0 HH12 ARG A 10 46.800 19.153 -4.443 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.371 19.823 -2.173 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.109 20.511 -3.200 1.00 0.00 H new ATOM 161 N HIS A 11 51.131 12.293 -0.938 1.00 0.00 N ATOM 162 CA HIS A 11 50.801 11.051 -1.634 1.00 0.00 C ATOM 163 C HIS A 11 51.515 9.890 -1.003 1.00 0.00 C ATOM 164 O HIS A 11 52.628 10.028 -0.498 1.00 0.00 O ATOM 165 CB HIS A 11 51.142 11.152 -3.126 1.00 0.00 C ATOM 166 CG HIS A 11 50.147 12.049 -3.814 1.00 0.00 C ATOM 167 ND1 HIS A 11 50.508 13.269 -4.363 1.00 0.00 N ATOM 168 CD2 HIS A 11 48.802 11.914 -4.051 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.401 13.816 -4.899 1.00 0.00 C ATOM 170 NE2 HIS A 11 48.333 13.030 -4.738 1.00 0.00 N ATOM 0 H HIS A 11 52.001 12.263 -0.406 1.00 0.00 H new ATOM 0 HA HIS A 11 49.727 10.885 -1.545 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.150 11.546 -3.253 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.128 10.161 -3.580 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.199 11.070 -3.750 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.379 14.773 -5.398 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.379 13.209 -5.051 1.00 0.00 H new ATOM 178 N ALA A 12 50.802 8.762 -1.020 1.00 0.00 N ATOM 179 CA ALA A 12 51.235 7.496 -0.433 1.00 0.00 C ATOM 180 C ALA A 12 51.198 7.598 1.061 1.00 0.00 C ATOM 181 O ALA A 12 50.743 6.694 1.756 1.00 0.00 O ATOM 182 CB ALA A 12 52.575 7.241 -0.765 1.00 0.00 C ATOM 0 H ALA A 12 49.881 8.704 -1.455 1.00 0.00 H new ATOM 0 HA ALA A 12 50.576 6.712 -0.807 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.886 6.295 -0.322 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.677 7.185 -1.849 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.204 8.045 -0.383 1.00 0.00 H new ATOM 188 N ALA A 13 51.443 8.841 1.527 1.00 0.00 N ATOM 189 CA ALA A 13 51.107 9.098 2.873 1.00 0.00 C ATOM 190 C ALA A 13 49.608 8.857 2.692 1.00 0.00 C ATOM 191 O ALA A 13 48.780 8.954 3.598 1.00 0.00 O ATOM 192 CB ALA A 13 51.418 10.533 3.280 1.00 0.00 C ATOM 0 H ALA A 13 51.848 9.615 1.001 1.00 0.00 H new ATOM 0 HA ALA A 13 51.621 8.523 3.643 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.142 10.683 4.324 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.484 10.724 3.155 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.850 11.220 2.653 1.00 0.00 H new ATOM 198 N LYS A 14 49.354 8.462 1.380 1.00 0.00 N ATOM 199 CA LYS A 14 48.033 8.092 0.877 1.00 0.00 C ATOM 200 C LYS A 14 47.994 6.644 0.411 1.00 0.00 C ATOM 201 O LYS A 14 48.921 5.894 0.627 1.00 0.00 O ATOM 202 CB LYS A 14 47.811 8.937 -0.359 1.00 0.00 C ATOM 203 CG LYS A 14 46.325 8.963 -0.820 1.00 0.00 C ATOM 204 CD LYS A 14 45.944 10.363 -1.324 1.00 0.00 C ATOM 205 CE LYS A 14 44.487 10.357 -1.791 1.00 0.00 C ATOM 206 NZ LYS A 14 44.292 9.272 -2.795 1.00 0.00 N ATOM 0 H LYS A 14 50.085 8.404 0.671 1.00 0.00 H new ATOM 0 HA LYS A 14 47.293 8.234 1.665 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.141 9.956 -0.159 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.430 8.554 -1.170 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.171 8.230 -1.612 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.676 8.679 0.008 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.080 11.097 -0.529 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.599 10.657 -2.144 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.822 10.204 -0.941 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.230 11.322 -2.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.940 9.681 -3.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.199 8.793 -2.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.602 8.584 -2.433 1.00 0.00 H new ATOM 220 N HIS A 15 46.899 6.300 -0.281 1.00 0.00 N ATOM 221 CA HIS A 15 46.693 4.964 -0.850 1.00 0.00 C ATOM 222 C HIS A 15 47.295 3.879 0.021 1.00 0.00 C ATOM 223 O HIS A 15 47.536 2.768 -0.444 1.00 0.00 O ATOM 224 CB HIS A 15 47.315 4.897 -2.246 1.00 0.00 C ATOM 225 CG HIS A 15 46.671 5.927 -3.132 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.404 6.916 -3.770 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.363 6.135 -3.496 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.540 7.669 -4.477 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.283 7.236 -4.345 1.00 0.00 N ATOM 0 H HIS A 15 46.129 6.944 -0.462 1.00 0.00 H new ATOM 0 HA HIS A 15 45.618 4.792 -0.907 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.389 5.074 -2.186 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.179 3.902 -2.669 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.524 5.536 -3.173 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.828 8.519 -5.077 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.445 7.628 -4.774 1.00 0.00 H new ATOM 237 N ILE A 16 47.516 4.218 1.281 1.00 0.00 N ATOM 238 CA ILE A 16 48.076 3.302 2.235 1.00 0.00 C ATOM 239 C ILE A 16 48.322 4.027 3.509 1.00 0.00 C ATOM 240 O ILE A 16 47.968 3.580 4.600 1.00 0.00 O ATOM 241 CB ILE A 16 49.366 2.588 1.699 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.101 1.851 2.837 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.332 3.612 1.051 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.167 0.818 3.476 1.00 0.00 C ATOM 0 H ILE A 16 47.308 5.141 1.662 1.00 0.00 H new ATOM 0 HA ILE A 16 47.360 2.499 2.413 1.00 0.00 H new ATOM 0 HB ILE A 16 49.051 1.864 0.948 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.991 1.358 2.447 1.00 0.00 H new ATOM 0 HG13 ILE A 16 50.436 2.566 3.589 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.219 3.095 0.686 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.832 4.107 0.218 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.624 4.356 1.792 1.00 0.00 H new ATOM 0 HD11 ILE A 16 49.692 0.301 4.279 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.290 1.322 3.881 1.00 0.00 H new ATOM 0 HD13 ILE A 16 48.854 0.095 2.723 1.00 0.00 H new ATOM 256 N GLY A 17 48.823 5.190 3.341 1.00 0.00 N ATOM 257 CA GLY A 17 49.012 6.070 4.452 1.00 0.00 C ATOM 258 C GLY A 17 47.648 6.630 4.765 1.00 0.00 C ATOM 259 O GLY A 17 47.411 7.190 5.835 1.00 0.00 O ATOM 0 H GLY A 17 49.116 5.568 2.440 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.422 5.536 5.309 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.715 6.866 4.206 1.00 0.00 H new ATOM 263 N HIS A 18 46.716 6.408 3.808 1.00 0.00 N ATOM 264 CA HIS A 18 45.327 6.825 3.975 1.00 0.00 C ATOM 265 C HIS A 18 44.517 5.583 4.319 1.00 0.00 C ATOM 266 O HIS A 18 43.340 5.667 4.632 1.00 0.00 O ATOM 267 CB HIS A 18 44.786 7.461 2.670 1.00 0.00 C ATOM 268 CG HIS A 18 44.999 8.957 2.678 1.00 0.00 C ATOM 269 ND1 HIS A 18 44.270 9.809 1.864 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.854 9.763 3.392 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.693 11.063 2.105 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.658 11.092 3.028 1.00 0.00 N ATOM 0 H HIS A 18 46.912 5.944 2.921 1.00 0.00 H new ATOM 0 HA HIS A 18 45.251 7.572 4.765 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.290 7.021 1.809 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.724 7.240 2.565 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.569 9.417 4.124 1.00 0.00 H new ATOM 0 HE1 HIS A 18 44.300 11.940 1.612 1.00 0.00 H new ATOM 0 HE2 HIS A 18 46.146 11.912 3.389 1.00 0.00 H new ATOM 280 N ALA A 19 45.176 4.427 4.234 1.00 0.00 N ATOM 281 CA ALA A 19 44.529 3.145 4.515 1.00 0.00 C ATOM 282 C ALA A 19 43.773 2.682 3.276 1.00 0.00 C ATOM 283 O ALA A 19 42.837 1.888 3.365 1.00 0.00 O ATOM 284 CB ALA A 19 43.577 3.258 5.719 1.00 0.00 C ATOM 0 H ALA A 19 46.159 4.352 3.972 1.00 0.00 H new ATOM 0 HA ALA A 19 45.294 2.411 4.769 1.00 0.00 H new ATOM 0 HB1 ALA A 19 43.110 2.291 5.905 1.00 0.00 H new ATOM 0 HB2 ALA A 19 44.140 3.565 6.600 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.806 3.998 5.505 1.00 0.00 H new ATOM 290 N ALA A 20 44.181 3.203 2.118 1.00 0.00 N ATOM 291 CA ALA A 20 43.528 2.856 0.862 1.00 0.00 C ATOM 292 C ALA A 20 42.021 3.032 0.996 1.00 0.00 C ATOM 293 O ALA A 20 41.249 2.547 0.170 1.00 0.00 O ATOM 294 CB ALA A 20 43.853 1.416 0.489 1.00 0.00 C ATOM 0 H ALA A 20 44.955 3.861 2.027 1.00 0.00 H new ATOM 0 HA ALA A 20 43.894 3.517 0.076 1.00 0.00 H new ATOM 0 HB1 ALA A 20 43.362 1.164 -0.451 1.00 0.00 H new ATOM 0 HB2 ALA A 20 44.931 1.304 0.376 1.00 0.00 H new ATOM 0 HB3 ALA A 20 43.499 0.748 1.274 1.00 0.00 H new ATOM 300 N VAL A 21 41.613 3.722 2.062 1.00 0.00 N ATOM 301 CA VAL A 21 40.197 3.956 2.334 1.00 0.00 C ATOM 302 C VAL A 21 40.006 5.259 3.110 1.00 0.00 C ATOM 303 O VAL A 21 38.876 5.717 3.252 1.00 0.00 O ATOM 304 CB VAL A 21 39.608 2.798 3.171 1.00 0.00 C ATOM 305 CG1 VAL A 21 38.125 3.075 3.484 1.00 0.00 C ATOM 306 CG2 VAL A 21 39.747 1.482 2.387 1.00 0.00 C ATOM 0 H VAL A 21 42.245 4.129 2.751 1.00 0.00 H new ATOM 0 HA VAL A 21 39.682 4.019 1.375 1.00 0.00 H new ATOM 0 HB VAL A 21 40.153 2.716 4.112 1.00 0.00 H new ATOM 0 HG11 VAL A 21 37.718 2.254 4.074 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.039 4.004 4.048 1.00 0.00 H new ATOM 0 HG13 VAL A 21 37.567 3.163 2.552 1.00 0.00 H new ATOM 0 HG21 VAL A 21 39.332 0.663 2.975 1.00 0.00 H new ATOM 0 HG22 VAL A 21 39.207 1.562 1.444 1.00 0.00 H new ATOM 0 HG23 VAL A 21 40.801 1.288 2.186 1.00 0.00 H new ATOM 316 N ASN A 22 41.126 5.830 3.604 1.00 0.00 N ATOM 317 CA ASN A 22 41.129 7.093 4.389 1.00 0.00 C ATOM 318 C ASN A 22 41.348 6.800 5.871 1.00 0.00 C ATOM 319 O ASN A 22 42.002 7.567 6.576 1.00 0.00 O ATOM 320 CB ASN A 22 39.827 7.895 4.240 1.00 0.00 C ATOM 321 CG ASN A 22 40.028 9.312 4.788 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.119 10.260 4.033 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.101 9.495 6.077 1.00 0.00 N ATOM 0 H ASN A 22 42.056 5.432 3.472 1.00 0.00 H new ATOM 0 HA ASN A 22 41.946 7.694 3.989 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.533 7.939 3.191 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.019 7.398 4.777 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.235 10.434 6.452 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.025 8.699 6.710 1.00 0.00 H new ATOM 330 N HIS A 23 40.795 5.688 6.330 1.00 0.00 N ATOM 331 CA HIS A 23 40.933 5.300 7.730 1.00 0.00 C ATOM 332 C HIS A 23 40.431 3.878 7.951 1.00 0.00 C ATOM 333 O HIS A 23 39.252 3.587 7.749 1.00 0.00 O ATOM 334 CB HIS A 23 40.147 6.265 8.619 1.00 0.00 C ATOM 335 CG HIS A 23 38.719 6.330 8.152 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.301 7.218 7.173 1.00 0.00 N ATOM 337 CD2 HIS A 23 37.601 5.623 8.520 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.982 7.025 6.988 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.505 6.065 7.783 1.00 0.00 N ATOM 0 H HIS A 23 40.250 5.041 5.761 1.00 0.00 H new ATOM 0 HA HIS A 23 41.990 5.341 7.993 1.00 0.00 H new ATOM 0 HB2 HIS A 23 40.186 5.934 9.657 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.597 7.257 8.584 1.00 0.00 H new ATOM 0 HD2 HIS A 23 37.575 4.843 9.267 1.00 0.00 H new ATOM 0 HE1 HIS A 23 36.382 7.580 6.282 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.544 5.727 7.839 1.00 0.00 H new ATOM 347 N TYR A 24 41.334 2.999 8.372 1.00 0.00 N ATOM 348 CA TYR A 24 40.972 1.610 8.626 1.00 0.00 C ATOM 349 C TYR A 24 40.038 1.520 9.828 1.00 0.00 C ATOM 350 O TYR A 24 39.596 0.435 10.204 1.00 0.00 O ATOM 351 CB TYR A 24 42.230 0.779 8.885 1.00 0.00 C ATOM 352 CG TYR A 24 42.931 1.297 10.121 1.00 0.00 C ATOM 353 CD1 TYR A 24 43.817 2.392 10.022 1.00 0.00 C ATOM 354 CD2 TYR A 24 42.699 0.687 11.374 1.00 0.00 C ATOM 355 CE1 TYR A 24 44.472 2.876 11.174 1.00 0.00 C ATOM 356 CE2 TYR A 24 43.356 1.172 12.526 1.00 0.00 C ATOM 357 CZ TYR A 24 44.242 2.267 12.427 1.00 0.00 C ATOM 358 OH TYR A 24 44.836 2.778 13.563 1.00 0.00 O ATOM 0 H TYR A 24 42.315 3.221 8.543 1.00 0.00 H new ATOM 0 HA TYR A 24 40.459 1.217 7.748 1.00 0.00 H new ATOM 0 HB2 TYR A 24 41.965 -0.270 9.017 1.00 0.00 H new ATOM 0 HB3 TYR A 24 42.898 0.833 8.025 1.00 0.00 H new ATOM 0 HD1 TYR A 24 43.993 2.859 9.064 1.00 0.00 H new ATOM 0 HD2 TYR A 24 42.020 -0.149 11.451 1.00 0.00 H new ATOM 0 HE1 TYR A 24 45.150 3.713 11.097 1.00 0.00 H new ATOM 0 HE2 TYR A 24 43.181 0.705 13.484 1.00 0.00 H new ATOM 0 HH TYR A 24 44.572 2.242 14.340 1.00 0.00 H new ATOM 368 N LEU A 25 39.744 2.671 10.425 1.00 0.00 N ATOM 369 CA LEU A 25 38.859 2.715 11.584 1.00 0.00 C ATOM 370 C LEU A 25 37.435 2.349 11.179 1.00 0.00 C ATOM 371 O LEU A 25 37.221 1.439 10.377 1.00 0.00 O ATOM 372 CB LEU A 25 38.868 4.117 12.204 1.00 0.00 C ATOM 373 CG LEU A 25 40.310 4.588 12.452 1.00 0.00 C ATOM 374 CD1 LEU A 25 40.289 6.061 12.872 1.00 0.00 C ATOM 375 CD2 LEU A 25 40.964 3.748 13.562 1.00 0.00 C ATOM 0 H LEU A 25 40.102 3.579 10.128 1.00 0.00 H new ATOM 0 HA LEU A 25 39.219 1.994 12.318 1.00 0.00 H new ATOM 0 HB2 LEU A 25 38.360 4.817 11.541 1.00 0.00 H new ATOM 0 HB3 LEU A 25 38.315 4.109 13.143 1.00 0.00 H new ATOM 0 HG LEU A 25 40.888 4.468 11.536 1.00 0.00 H new ATOM 0 HD11 LEU A 25 41.308 6.403 13.050 1.00 0.00 H new ATOM 0 HD12 LEU A 25 39.839 6.659 12.080 1.00 0.00 H new ATOM 0 HD13 LEU A 25 39.705 6.171 13.786 1.00 0.00 H new ATOM 0 HD21 LEU A 25 41.985 4.093 13.726 1.00 0.00 H new ATOM 0 HD22 LEU A 25 40.392 3.855 14.484 1.00 0.00 H new ATOM 0 HD23 LEU A 25 40.979 2.700 13.264 1.00 0.00 H new