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 Single : A 11 HIS : no HD1:sc= -1.7 K(o=-1.7,f=-4.1!) USER MOD Single : A 14 LYS NZ :NH3+ -150:sc= 0.037 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -1.16 K(o=-1.2,f=-2.3) USER MOD Single : A 18 HIS : no HE2:sc= -1.79 K(o=-1.8,f=-3.6!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 23 HIS : no HD1:sc= -0.633! C(o=-0.63!,f=-3.5!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 53.071 14.324 0.293 1.00 0.00 N ATOM 138 CA ARG A 10 51.632 14.388 0.070 1.00 0.00 C ATOM 139 C ARG A 10 51.174 13.179 -0.741 1.00 0.00 C ATOM 140 O ARG A 10 50.250 13.268 -1.548 1.00 0.00 O ATOM 141 CB ARG A 10 51.275 15.694 -0.664 1.00 0.00 C ATOM 142 CG ARG A 10 49.800 16.049 -0.436 1.00 0.00 C ATOM 143 CD ARG A 10 49.434 17.274 -1.276 1.00 0.00 C ATOM 144 NE ARG A 10 48.095 17.781 -0.861 1.00 0.00 N ATOM 145 CZ ARG A 10 47.031 17.055 -1.063 1.00 0.00 C ATOM 146 NH1 ARG A 10 46.402 16.521 -0.051 1.00 0.00 N ATOM 147 NH2 ARG A 10 46.594 16.861 -2.277 1.00 0.00 N ATOM 0 HA ARG A 10 51.120 14.375 1.032 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.910 16.505 -0.307 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.468 15.584 -1.731 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.166 15.205 -0.708 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.623 16.253 0.620 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.185 18.053 -1.148 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.423 17.012 -2.334 1.00 0.00 H new ATOM 0 HE ARG A 10 48.011 18.696 -0.419 1.00 0.00 H new ATOM 0 HH11 ARG A 10 46.743 16.672 0.898 1.00 0.00 H new ATOM 0 HH12 ARG A 10 45.570 15.953 -0.210 1.00 0.00 H new ATOM 0 HH21 ARG A 10 47.085 17.277 -3.068 1.00 0.00 H new ATOM 0 HH22 ARG A 10 45.762 16.293 -2.435 1.00 0.00 H new ATOM 161 N HIS A 11 51.831 12.045 -0.513 1.00 0.00 N ATOM 162 CA HIS A 11 51.487 10.815 -1.221 1.00 0.00 C ATOM 163 C HIS A 11 51.926 9.613 -0.439 1.00 0.00 C ATOM 164 O HIS A 11 52.935 9.650 0.261 1.00 0.00 O ATOM 165 CB HIS A 11 52.106 10.801 -2.619 1.00 0.00 C ATOM 166 CG HIS A 11 51.620 9.594 -3.373 1.00 0.00 C ATOM 167 ND1 HIS A 11 52.107 8.322 -3.123 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.691 9.451 -4.375 1.00 0.00 C ATOM 169 CE1 HIS A 11 51.476 7.475 -3.956 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.602 8.111 -4.741 1.00 0.00 N ATOM 0 H HIS A 11 52.599 11.952 0.151 1.00 0.00 H new ATOM 0 HA HIS A 11 50.403 10.778 -1.328 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.837 11.711 -3.156 1.00 0.00 H new ATOM 0 HB3 HIS A 11 53.193 10.784 -2.546 1.00 0.00 H new ATOM 0 HD2 HIS A 11 50.118 10.255 -4.812 1.00 0.00 H new ATOM 0 HE1 HIS A 11 51.654 6.410 -3.986 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.999 7.702 -5.455 1.00 0.00 H new ATOM 178 N ALA A 12 51.098 8.573 -0.562 1.00 0.00 N ATOM 179 CA ALA A 12 51.265 7.293 0.125 1.00 0.00 C ATOM 180 C ALA A 12 50.971 7.463 1.585 1.00 0.00 C ATOM 181 O ALA A 12 50.293 6.647 2.202 1.00 0.00 O ATOM 182 CB ALA A 12 52.605 6.880 0.055 1.00 0.00 C ATOM 0 H ALA A 12 50.271 8.600 -1.159 1.00 0.00 H new ATOM 0 HA ALA A 12 50.597 6.572 -0.346 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.719 5.926 0.570 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.897 6.766 -0.989 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.241 7.627 0.530 1.00 0.00 H new ATOM 188 N ALA A 13 51.280 8.685 2.067 1.00 0.00 N ATOM 189 CA ALA A 13 50.741 9.032 3.324 1.00 0.00 C ATOM 190 C ALA A 13 49.280 8.956 2.879 1.00 0.00 C ATOM 191 O ALA A 13 48.320 9.163 3.621 1.00 0.00 O ATOM 192 CB ALA A 13 51.143 10.437 3.755 1.00 0.00 C ATOM 0 H ALA A 13 51.866 9.385 1.612 1.00 0.00 H new ATOM 0 HA ALA A 13 51.037 8.432 4.185 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.704 10.659 4.728 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.229 10.500 3.824 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.784 11.159 3.022 1.00 0.00 H new ATOM 198 N LYS A 14 49.222 8.556 1.546 1.00 0.00 N ATOM 199 CA LYS A 14 47.980 8.317 0.815 1.00 0.00 C ATOM 200 C LYS A 14 47.849 6.863 0.387 1.00 0.00 C ATOM 201 O LYS A 14 48.629 6.022 0.780 1.00 0.00 O ATOM 202 CB LYS A 14 48.087 9.119 -0.464 1.00 0.00 C ATOM 203 CG LYS A 14 46.715 9.295 -1.185 1.00 0.00 C ATOM 204 CD LYS A 14 46.594 10.697 -1.809 1.00 0.00 C ATOM 205 CE LYS A 14 47.554 10.820 -2.995 1.00 0.00 C ATOM 206 NZ LYS A 14 47.677 12.252 -3.386 1.00 0.00 N ATOM 0 H LYS A 14 50.057 8.401 0.981 1.00 0.00 H new ATOM 0 HA LYS A 14 47.134 8.583 1.449 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.502 10.101 -0.238 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.786 8.626 -1.139 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.609 8.537 -1.961 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.904 9.139 -0.474 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.570 10.871 -2.139 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.823 11.458 -1.063 1.00 0.00 H new ATOM 0 HE2 LYS A 14 48.532 10.419 -2.728 1.00 0.00 H new ATOM 0 HE3 LYS A 14 47.187 10.232 -3.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 47.869 12.318 -4.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 46.790 12.749 -3.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 48.458 12.690 -2.857 1.00 0.00 H new ATOM 220 N HIS A 15 46.855 6.615 -0.474 1.00 0.00 N ATOM 221 CA HIS A 15 46.589 5.290 -1.039 1.00 0.00 C ATOM 222 C HIS A 15 46.899 4.183 -0.049 1.00 0.00 C ATOM 223 O HIS A 15 47.079 3.032 -0.437 1.00 0.00 O ATOM 224 CB HIS A 15 47.430 5.089 -2.302 1.00 0.00 C ATOM 225 CG HIS A 15 46.997 3.830 -3.003 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.756 3.254 -2.788 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.631 3.026 -3.918 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.681 2.152 -3.557 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.797 1.967 -4.267 1.00 0.00 N ATOM 0 H HIS A 15 46.209 7.334 -0.799 1.00 0.00 H new ATOM 0 HA HIS A 15 45.527 5.241 -1.281 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.316 5.945 -2.967 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.487 5.027 -2.041 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.625 3.190 -4.308 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.823 1.497 -3.595 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.996 1.212 -4.924 1.00 0.00 H new ATOM 237 N ILE A 16 46.950 4.554 1.221 1.00 0.00 N ATOM 238 CA ILE A 16 47.229 3.626 2.284 1.00 0.00 C ATOM 239 C ILE A 16 47.364 4.364 3.566 1.00 0.00 C ATOM 240 O ILE A 16 46.781 4.007 4.590 1.00 0.00 O ATOM 241 CB ILE A 16 48.474 2.733 1.997 1.00 0.00 C ATOM 242 CG1 ILE A 16 48.902 2.002 3.292 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.654 3.592 1.467 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.862 0.832 2.985 1.00 0.00 C ATOM 0 H ILE A 16 46.797 5.512 1.535 1.00 0.00 H new ATOM 0 HA ILE A 16 46.387 2.937 2.357 1.00 0.00 H new ATOM 0 HB ILE A 16 48.207 2.000 1.235 1.00 0.00 H new ATOM 0 HG12 ILE A 16 49.388 2.707 3.966 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.019 1.625 3.808 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.513 2.950 1.273 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.356 4.089 0.544 1.00 0.00 H new ATOM 0 HG23 ILE A 16 49.922 4.341 2.212 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.144 0.339 3.915 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.365 0.116 2.331 1.00 0.00 H new ATOM 0 HD13 ILE A 16 50.756 1.214 2.492 1.00 0.00 H new ATOM 256 N GLY A 17 48.040 5.439 3.464 1.00 0.00 N ATOM 257 CA GLY A 17 48.167 6.325 4.577 1.00 0.00 C ATOM 258 C GLY A 17 46.860 7.069 4.653 1.00 0.00 C ATOM 259 O GLY A 17 46.539 7.709 5.655 1.00 0.00 O ATOM 0 H GLY A 17 48.523 5.740 2.618 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.358 5.773 5.497 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.002 7.012 4.438 1.00 0.00 H new ATOM 263 N HIS A 18 46.073 6.932 3.561 1.00 0.00 N ATOM 264 CA HIS A 18 44.746 7.556 3.494 1.00 0.00 C ATOM 265 C HIS A 18 43.694 6.545 3.956 1.00 0.00 C ATOM 266 O HIS A 18 42.802 6.890 4.729 1.00 0.00 O ATOM 267 CB HIS A 18 44.436 8.027 2.046 1.00 0.00 C ATOM 268 CG HIS A 18 44.725 9.503 1.892 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.696 10.149 2.642 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.174 10.466 1.082 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.702 11.441 2.271 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.794 11.689 1.324 1.00 0.00 N ATOM 0 H HIS A 18 46.335 6.402 2.730 1.00 0.00 H new ATOM 0 HA HIS A 18 44.727 8.429 4.146 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.036 7.458 1.336 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.390 7.829 1.810 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.297 9.722 3.347 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.382 10.300 0.367 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.361 12.188 2.688 1.00 0.00 H new ATOM 280 N ALA A 19 43.807 5.296 3.478 1.00 0.00 N ATOM 281 CA ALA A 19 42.855 4.240 3.850 1.00 0.00 C ATOM 282 C ALA A 19 42.943 3.080 2.858 1.00 0.00 C ATOM 283 O ALA A 19 42.065 2.218 2.824 1.00 0.00 O ATOM 284 CB ALA A 19 41.417 4.791 3.879 1.00 0.00 C ATOM 0 H ALA A 19 44.542 4.995 2.838 1.00 0.00 H new ATOM 0 HA ALA A 19 43.113 3.882 4.847 1.00 0.00 H new ATOM 0 HB1 ALA A 19 40.727 3.994 4.156 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.351 5.598 4.609 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.153 5.172 2.892 1.00 0.00 H new ATOM 290 N ALA A 20 43.990 3.073 2.042 1.00 0.00 N ATOM 291 CA ALA A 20 44.154 2.021 1.047 1.00 0.00 C ATOM 292 C ALA A 20 42.938 2.003 0.129 1.00 0.00 C ATOM 293 O ALA A 20 42.766 1.096 -0.685 1.00 0.00 O ATOM 294 CB ALA A 20 44.319 0.672 1.732 1.00 0.00 C ATOM 0 H ALA A 20 44.730 3.775 2.049 1.00 0.00 H new ATOM 0 HA ALA A 20 45.048 2.218 0.456 1.00 0.00 H new ATOM 0 HB1 ALA A 20 44.441 -0.106 0.979 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.199 0.696 2.375 1.00 0.00 H new ATOM 0 HB3 ALA A 20 43.436 0.459 2.334 1.00 0.00 H new ATOM 300 N VAL A 21 42.097 3.025 0.280 1.00 0.00 N ATOM 301 CA VAL A 21 40.880 3.163 -0.516 1.00 0.00 C ATOM 302 C VAL A 21 40.625 4.640 -0.796 1.00 0.00 C ATOM 303 O VAL A 21 39.751 4.981 -1.590 1.00 0.00 O ATOM 304 CB VAL A 21 39.664 2.586 0.241 1.00 0.00 C ATOM 305 CG1 VAL A 21 38.392 2.733 -0.613 1.00 0.00 C ATOM 306 CG2 VAL A 21 39.918 1.104 0.548 1.00 0.00 C ATOM 0 H VAL A 21 42.240 3.777 0.954 1.00 0.00 H new ATOM 0 HA VAL A 21 41.013 2.615 -1.449 1.00 0.00 H new ATOM 0 HB VAL A 21 39.524 3.134 1.173 1.00 0.00 H new ATOM 0 HG11 VAL A 21 37.540 2.323 -0.070 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.215 3.788 -0.823 1.00 0.00 H new ATOM 0 HG13 VAL A 21 38.519 2.192 -1.551 1.00 0.00 H new ATOM 0 HG21 VAL A 21 39.062 0.691 1.083 1.00 0.00 H new ATOM 0 HG22 VAL A 21 40.061 0.558 -0.385 1.00 0.00 H new ATOM 0 HG23 VAL A 21 40.812 1.008 1.165 1.00 0.00 H new ATOM 316 N ASN A 22 41.417 5.491 -0.119 1.00 0.00 N ATOM 317 CA ASN A 22 41.344 6.964 -0.234 1.00 0.00 C ATOM 318 C ASN A 22 40.661 7.555 0.994 1.00 0.00 C ATOM 319 O ASN A 22 41.034 8.626 1.470 1.00 0.00 O ATOM 320 CB ASN A 22 40.598 7.427 -1.498 1.00 0.00 C ATOM 321 CG ASN A 22 40.871 8.915 -1.741 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.993 9.305 -2.000 1.00 0.00 O ATOM 323 ND2 ASN A 22 39.885 9.768 -1.669 1.00 0.00 N ATOM 0 H ASN A 22 42.135 5.174 0.532 1.00 0.00 H new ATOM 0 HA ASN A 22 42.371 7.321 -0.306 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.923 6.842 -2.359 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.527 7.258 -1.383 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.056 10.761 -1.830 1.00 0.00 H new ATOM 0 HD22 ASN A 22 38.943 9.442 -1.452 1.00 0.00 H new ATOM 330 N HIS A 23 39.659 6.846 1.500 1.00 0.00 N ATOM 331 CA HIS A 23 38.927 7.308 2.674 1.00 0.00 C ATOM 332 C HIS A 23 37.995 6.208 3.188 1.00 0.00 C ATOM 333 O HIS A 23 38.431 5.083 3.435 1.00 0.00 O ATOM 334 CB HIS A 23 38.120 8.564 2.324 1.00 0.00 C ATOM 335 CG HIS A 23 37.570 9.178 3.583 1.00 0.00 C ATOM 336 ND1 HIS A 23 36.209 9.328 3.798 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.185 9.685 4.700 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.050 9.904 5.003 1.00 0.00 C ATOM 339 NE2 HIS A 23 37.224 10.143 5.596 1.00 0.00 N ATOM 0 H HIS A 23 39.336 5.956 1.120 1.00 0.00 H new ATOM 0 HA HIS A 23 39.641 7.552 3.460 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.754 9.282 1.804 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.306 8.308 1.646 1.00 0.00 H new ATOM 0 HD2 HIS A 23 39.252 9.723 4.859 1.00 0.00 H new ATOM 0 HE1 HIS A 23 35.091 10.144 5.438 1.00 0.00 H new ATOM 0 HE2 HIS A 23 37.381 10.569 6.509 1.00 0.00 H new ATOM 347 N TYR A 24 36.715 6.535 3.345 1.00 0.00 N ATOM 348 CA TYR A 24 35.741 5.563 3.829 1.00 0.00 C ATOM 349 C TYR A 24 36.211 4.941 5.140 1.00 0.00 C ATOM 350 O TYR A 24 35.652 3.947 5.603 1.00 0.00 O ATOM 351 CB TYR A 24 35.537 4.464 2.784 1.00 0.00 C ATOM 352 CG TYR A 24 34.971 5.069 1.522 1.00 0.00 C ATOM 353 CD1 TYR A 24 33.574 5.125 1.329 1.00 0.00 C ATOM 354 CD2 TYR A 24 35.841 5.580 0.534 1.00 0.00 C ATOM 355 CE1 TYR A 24 33.046 5.691 0.147 1.00 0.00 C ATOM 356 CE2 TYR A 24 35.313 6.147 -0.648 1.00 0.00 C ATOM 357 CZ TYR A 24 33.916 6.202 -0.840 1.00 0.00 C ATOM 358 OH TYR A 24 33.402 6.729 -2.008 1.00 0.00 O ATOM 0 H TYR A 24 36.331 7.459 3.146 1.00 0.00 H new ATOM 0 HA TYR A 24 34.796 6.078 4.003 1.00 0.00 H new ATOM 0 HB2 TYR A 24 36.485 3.970 2.570 1.00 0.00 H new ATOM 0 HB3 TYR A 24 34.860 3.701 3.170 1.00 0.00 H new ATOM 0 HD1 TYR A 24 32.908 4.735 2.085 1.00 0.00 H new ATOM 0 HD2 TYR A 24 36.910 5.538 0.682 1.00 0.00 H new ATOM 0 HE1 TYR A 24 31.977 5.733 -0.001 1.00 0.00 H new ATOM 0 HE2 TYR A 24 35.978 6.538 -1.404 1.00 0.00 H new ATOM 0 HH TYR A 24 34.137 7.037 -2.579 1.00 0.00 H new ATOM 368 N LEU A 25 37.243 5.532 5.734 1.00 0.00 N ATOM 369 CA LEU A 25 37.781 5.030 6.993 1.00 0.00 C ATOM 370 C LEU A 25 38.361 3.628 6.795 1.00 0.00 C ATOM 371 O LEU A 25 37.621 2.658 6.627 1.00 0.00 O ATOM 372 CB LEU A 25 36.665 5.005 8.057 1.00 0.00 C ATOM 373 CG LEU A 25 37.260 5.100 9.471 1.00 0.00 C ATOM 374 CD1 LEU A 25 36.122 5.083 10.496 1.00 0.00 C ATOM 375 CD2 LEU A 25 38.207 3.916 9.729 1.00 0.00 C ATOM 0 H LEU A 25 37.721 6.355 5.366 1.00 0.00 H new ATOM 0 HA LEU A 25 38.580 5.689 7.332 1.00 0.00 H new ATOM 0 HB2 LEU A 25 35.978 5.834 7.890 1.00 0.00 H new ATOM 0 HB3 LEU A 25 36.086 4.087 7.962 1.00 0.00 H new ATOM 0 HG LEU A 25 37.826 6.027 9.562 1.00 0.00 H new ATOM 0 HD11 LEU A 25 36.537 5.150 11.502 1.00 0.00 H new ATOM 0 HD12 LEU A 25 35.460 5.931 10.319 1.00 0.00 H new ATOM 0 HD13 LEU A 25 35.558 4.156 10.398 1.00 0.00 H new ATOM 0 HD21 LEU A 25 38.622 3.994 10.734 1.00 0.00 H new ATOM 0 HD22 LEU A 25 37.654 2.981 9.637 1.00 0.00 H new ATOM 0 HD23 LEU A 25 39.017 3.932 9.000 1.00 0.00 H new