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= -2.01 K(o=-2.3,f=-1.8!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ 174:sc= -0.293 (180deg=-0.0647) USER MOD Single : A 15 HIS : no HD1:sc= -0.752 X(o=-0.75,f=-0.88) USER MOD Single : A 18 HIS : no HE2:sc= -1.62 K(o=-1.6,f=-2.9!) USER MOD Single : A 22 ASN : amide:sc= -2.89! C(o=-2.9!,f=-4.5!) USER MOD Single : A 23 HIS : no HD1:sc= -2.02 X(o=-2,f=-2.2) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.658 14.977 -1.331 1.00 0.00 N ATOM 138 CA ARG A 10 51.288 14.905 -0.840 1.00 0.00 C ATOM 139 C ARG A 10 50.554 13.749 -1.498 1.00 0.00 C ATOM 140 O ARG A 10 49.392 13.873 -1.884 1.00 0.00 O ATOM 141 CB ARG A 10 50.551 16.223 -1.119 1.00 0.00 C ATOM 142 CG ARG A 10 51.051 17.315 -0.163 1.00 0.00 C ATOM 143 CD ARG A 10 52.546 17.584 -0.391 1.00 0.00 C ATOM 144 NE ARG A 10 52.886 18.942 0.123 1.00 0.00 N ATOM 145 CZ ARG A 10 52.546 20.003 -0.557 1.00 0.00 C ATOM 146 NH1 ARG A 10 51.553 20.747 -0.152 1.00 0.00 N ATOM 147 NH2 ARG A 10 53.198 20.320 -1.643 1.00 0.00 N ATOM 0 HA ARG A 10 51.314 14.739 0.237 1.00 0.00 H new ATOM 0 HB2 ARG A 10 50.715 16.529 -2.152 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.477 16.083 -0.995 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.482 18.232 -0.319 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.884 17.008 0.869 1.00 0.00 H new ATOM 0 HD2 ARG A 10 53.145 16.829 0.118 1.00 0.00 H new ATOM 0 HD3 ARG A 10 52.782 17.515 -1.453 1.00 0.00 H new ATOM 0 HE ARG A 10 53.385 19.042 1.007 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.043 20.499 0.696 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.287 21.576 -0.683 1.00 0.00 H new ATOM 0 HH21 ARG A 10 53.973 19.738 -1.960 1.00 0.00 H new ATOM 0 HH22 ARG A 10 52.932 21.149 -2.174 1.00 0.00 H new ATOM 161 N HIS A 11 51.237 12.614 -1.599 1.00 0.00 N ATOM 162 CA HIS A 11 50.638 11.422 -2.186 1.00 0.00 C ATOM 163 C HIS A 11 51.316 10.198 -1.659 1.00 0.00 C ATOM 164 O HIS A 11 52.065 9.511 -2.353 1.00 0.00 O ATOM 165 CB HIS A 11 50.700 11.470 -3.714 1.00 0.00 C ATOM 166 CG HIS A 11 50.052 10.238 -4.284 1.00 0.00 C ATOM 167 ND1 HIS A 11 48.703 10.193 -4.599 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.555 9.002 -4.606 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.441 8.967 -5.086 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.535 8.201 -5.112 1.00 0.00 N ATOM 0 H HIS A 11 52.200 12.495 -1.284 1.00 0.00 H new ATOM 0 HA HIS A 11 49.586 11.386 -1.903 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.193 12.363 -4.081 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.737 11.534 -4.044 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.584 8.698 -4.485 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.465 8.642 -5.416 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.608 7.236 -5.434 1.00 0.00 H new ATOM 178 N ALA A 12 51.003 9.957 -0.402 1.00 0.00 N ATOM 179 CA ALA A 12 51.519 8.835 0.352 1.00 0.00 C ATOM 180 C ALA A 12 51.028 9.003 1.752 1.00 0.00 C ATOM 181 O ALA A 12 50.566 8.076 2.410 1.00 0.00 O ATOM 182 CB ALA A 12 52.922 8.984 0.416 1.00 0.00 C ATOM 0 H ALA A 12 50.369 10.549 0.134 1.00 0.00 H new ATOM 0 HA ALA A 12 51.224 7.883 -0.090 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.351 8.155 0.979 1.00 0.00 H new ATOM 0 HB2 ALA A 12 53.334 8.989 -0.593 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.166 9.923 0.912 1.00 0.00 H new ATOM 188 N ALA A 13 50.890 10.306 2.080 1.00 0.00 N ATOM 189 CA ALA A 13 50.131 10.610 3.236 1.00 0.00 C ATOM 190 C ALA A 13 48.825 10.011 2.715 1.00 0.00 C ATOM 191 O ALA A 13 47.790 9.923 3.374 1.00 0.00 O ATOM 192 CB ALA A 13 50.021 12.110 3.474 1.00 0.00 C ATOM 0 H ALA A 13 51.282 11.099 1.572 1.00 0.00 H new ATOM 0 HA ALA A 13 50.505 10.248 4.194 1.00 0.00 H new ATOM 0 HB1 ALA A 13 49.430 12.294 4.371 1.00 0.00 H new ATOM 0 HB2 ALA A 13 51.018 12.532 3.603 1.00 0.00 H new ATOM 0 HB3 ALA A 13 49.536 12.580 2.618 1.00 0.00 H new ATOM 198 N LYS A 14 49.027 9.532 1.428 1.00 0.00 N ATOM 199 CA LYS A 14 48.022 8.834 0.640 1.00 0.00 C ATOM 200 C LYS A 14 48.429 7.391 0.364 1.00 0.00 C ATOM 201 O LYS A 14 49.372 6.891 0.932 1.00 0.00 O ATOM 202 CB LYS A 14 48.028 9.533 -0.694 1.00 0.00 C ATOM 203 CG LYS A 14 46.787 9.190 -1.569 1.00 0.00 C ATOM 204 CD LYS A 14 46.261 10.451 -2.274 1.00 0.00 C ATOM 205 CE LYS A 14 45.006 10.109 -3.082 1.00 0.00 C ATOM 206 NZ LYS A 14 45.391 9.341 -4.298 1.00 0.00 N ATOM 0 H LYS A 14 49.915 9.640 0.937 1.00 0.00 H new ATOM 0 HA LYS A 14 47.065 8.837 1.163 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.065 10.610 -0.533 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.934 9.261 -1.236 1.00 0.00 H new ATOM 0 HG2 LYS A 14 47.054 8.436 -2.310 1.00 0.00 H new ATOM 0 HG3 LYS A 14 46.003 8.760 -0.946 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.032 11.221 -1.538 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.029 10.858 -2.932 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.317 9.524 -2.473 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.484 11.022 -3.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 44.534 9.022 -4.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.949 9.949 -4.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.959 8.515 -4.021 1.00 0.00 H new ATOM 220 N HIS A 15 47.708 6.760 -0.574 1.00 0.00 N ATOM 221 CA HIS A 15 47.980 5.385 -1.009 1.00 0.00 C ATOM 222 C HIS A 15 48.483 4.514 0.128 1.00 0.00 C ATOM 223 O HIS A 15 49.057 3.453 -0.106 1.00 0.00 O ATOM 224 CB HIS A 15 49.017 5.398 -2.136 1.00 0.00 C ATOM 225 CG HIS A 15 49.113 4.029 -2.752 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.991 3.277 -3.059 1.00 0.00 N ATOM 227 CD2 HIS A 15 50.192 3.264 -3.127 1.00 0.00 C ATOM 228 CE1 HIS A 15 48.413 2.117 -3.594 1.00 0.00 C ATOM 229 NE2 HIS A 15 49.745 2.057 -3.659 1.00 0.00 N ATOM 0 H HIS A 15 46.918 7.192 -1.053 1.00 0.00 H new ATOM 0 HA HIS A 15 47.040 4.961 -1.362 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.736 6.129 -2.894 1.00 0.00 H new ATOM 0 HB3 HIS A 15 49.989 5.701 -1.746 1.00 0.00 H new ATOM 0 HD2 HIS A 15 51.227 3.554 -3.025 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.754 1.330 -3.930 1.00 0.00 H new ATOM 0 HE2 HIS A 15 50.314 1.291 -4.021 1.00 0.00 H new ATOM 237 N ILE A 16 48.250 4.972 1.348 1.00 0.00 N ATOM 238 CA ILE A 16 48.659 4.263 2.532 1.00 0.00 C ATOM 239 C ILE A 16 48.377 5.094 3.729 1.00 0.00 C ATOM 240 O ILE A 16 47.783 4.648 4.711 1.00 0.00 O ATOM 241 CB ILE A 16 50.148 3.805 2.487 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.591 3.336 3.894 1.00 0.00 C ATOM 243 CG2 ILE A 16 51.065 4.963 2.011 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.898 2.520 3.826 1.00 0.00 C ATOM 0 H ILE A 16 47.769 5.851 1.537 1.00 0.00 H new ATOM 0 HA ILE A 16 48.076 3.344 2.586 1.00 0.00 H new ATOM 0 HB ILE A 16 50.236 2.980 1.780 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.733 4.202 4.540 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.804 2.730 4.342 1.00 0.00 H new ATOM 0 HG21 ILE A 16 52.100 4.621 1.987 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.764 5.279 1.012 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.976 5.804 2.699 1.00 0.00 H new ATOM 0 HD11 ILE A 16 52.183 2.205 4.830 1.00 0.00 H new ATOM 0 HD12 ILE A 16 51.746 1.641 3.199 1.00 0.00 H new ATOM 0 HD13 ILE A 16 52.690 3.136 3.401 1.00 0.00 H new ATOM 256 N GLY A 17 48.710 6.315 3.585 1.00 0.00 N ATOM 257 CA GLY A 17 48.404 7.273 4.599 1.00 0.00 C ATOM 258 C GLY A 17 46.926 7.538 4.476 1.00 0.00 C ATOM 259 O GLY A 17 46.293 8.092 5.375 1.00 0.00 O ATOM 0 H GLY A 17 49.199 6.689 2.772 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.652 6.889 5.588 1.00 0.00 H new ATOM 0 HA3 GLY A 17 48.979 8.188 4.459 1.00 0.00 H new ATOM 263 N HIS A 18 46.364 7.080 3.331 1.00 0.00 N ATOM 264 CA HIS A 18 44.927 7.218 3.079 1.00 0.00 C ATOM 265 C HIS A 18 44.210 5.953 3.565 1.00 0.00 C ATOM 266 O HIS A 18 43.173 6.043 4.219 1.00 0.00 O ATOM 267 CB HIS A 18 44.658 7.436 1.564 1.00 0.00 C ATOM 268 CG HIS A 18 44.449 8.905 1.266 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.037 9.902 2.027 1.00 0.00 N ATOM 270 CD2 HIS A 18 43.720 9.550 0.299 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.656 11.084 1.511 1.00 0.00 C ATOM 272 NE2 HIS A 18 43.853 10.928 0.456 1.00 0.00 N ATOM 0 H HIS A 18 46.883 6.620 2.583 1.00 0.00 H new ATOM 0 HA HIS A 18 44.549 8.085 3.620 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.498 7.057 0.982 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.778 6.869 1.260 1.00 0.00 H new ATOM 0 HD1 HIS A 18 45.648 9.765 2.832 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.133 9.064 -0.466 1.00 0.00 H new ATOM 0 HE1 HIS A 18 44.962 12.043 1.902 1.00 0.00 H new ATOM 280 N ALA A 19 44.776 4.781 3.243 1.00 0.00 N ATOM 281 CA ALA A 19 44.183 3.500 3.653 1.00 0.00 C ATOM 282 C ALA A 19 44.775 2.358 2.827 1.00 0.00 C ATOM 283 O ALA A 19 44.262 1.239 2.848 1.00 0.00 O ATOM 284 CB ALA A 19 42.653 3.530 3.473 1.00 0.00 C ATOM 0 H ALA A 19 45.637 4.693 2.704 1.00 0.00 H new ATOM 0 HA ALA A 19 44.411 3.338 4.707 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.232 2.573 3.782 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.230 4.327 4.085 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.413 3.711 2.425 1.00 0.00 H new ATOM 290 N ALA A 20 45.841 2.648 2.087 1.00 0.00 N ATOM 291 CA ALA A 20 46.464 1.633 1.246 1.00 0.00 C ATOM 292 C ALA A 20 45.425 1.091 0.276 1.00 0.00 C ATOM 293 O ALA A 20 45.638 0.085 -0.402 1.00 0.00 O ATOM 294 CB ALA A 20 47.024 0.509 2.106 1.00 0.00 C ATOM 0 H ALA A 20 46.286 3.565 2.052 1.00 0.00 H new ATOM 0 HA ALA A 20 47.288 2.075 0.686 1.00 0.00 H new ATOM 0 HB1 ALA A 20 47.487 -0.243 1.466 1.00 0.00 H new ATOM 0 HB2 ALA A 20 47.770 0.912 2.791 1.00 0.00 H new ATOM 0 HB3 ALA A 20 46.217 0.052 2.678 1.00 0.00 H new ATOM 300 N VAL A 21 44.289 1.782 0.234 1.00 0.00 N ATOM 301 CA VAL A 21 43.171 1.417 -0.627 1.00 0.00 C ATOM 302 C VAL A 21 42.488 2.689 -1.111 1.00 0.00 C ATOM 303 O VAL A 21 41.599 2.637 -1.956 1.00 0.00 O ATOM 304 CB VAL A 21 42.146 0.571 0.154 1.00 0.00 C ATOM 305 CG1 VAL A 21 40.919 0.270 -0.727 1.00 0.00 C ATOM 306 CG2 VAL A 21 42.808 -0.741 0.597 1.00 0.00 C ATOM 0 H VAL A 21 44.119 2.614 0.799 1.00 0.00 H new ATOM 0 HA VAL A 21 43.546 0.836 -1.470 1.00 0.00 H new ATOM 0 HB VAL A 21 41.814 1.127 1.030 1.00 0.00 H new ATOM 0 HG11 VAL A 21 40.204 -0.328 -0.162 1.00 0.00 H new ATOM 0 HG12 VAL A 21 40.450 1.206 -1.030 1.00 0.00 H new ATOM 0 HG13 VAL A 21 41.234 -0.281 -1.613 1.00 0.00 H new ATOM 0 HG21 VAL A 21 42.087 -1.344 1.150 1.00 0.00 H new ATOM 0 HG22 VAL A 21 43.145 -1.293 -0.280 1.00 0.00 H new ATOM 0 HG23 VAL A 21 43.662 -0.520 1.237 1.00 0.00 H new ATOM 316 N ASN A 22 42.933 3.818 -0.535 1.00 0.00 N ATOM 317 CA ASN A 22 42.414 5.167 -0.839 1.00 0.00 C ATOM 318 C ASN A 22 41.417 5.600 0.227 1.00 0.00 C ATOM 319 O ASN A 22 41.363 6.772 0.603 1.00 0.00 O ATOM 320 CB ASN A 22 41.743 5.255 -2.216 1.00 0.00 C ATOM 321 CG ASN A 22 42.646 4.621 -3.280 1.00 0.00 C ATOM 322 OD1 ASN A 22 43.838 4.494 -3.085 1.00 0.00 O ATOM 323 ND2 ASN A 22 42.123 4.216 -4.404 1.00 0.00 N ATOM 0 H ASN A 22 43.674 3.822 0.166 1.00 0.00 H new ATOM 0 HA ASN A 22 43.277 5.833 -0.849 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.780 4.745 -2.194 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.546 6.297 -2.468 1.00 0.00 H new ATOM 0 HD21 ASN A 22 42.715 3.793 -5.119 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.122 4.322 -4.568 1.00 0.00 H new ATOM 330 N HIS A 23 40.631 4.647 0.712 1.00 0.00 N ATOM 331 CA HIS A 23 39.635 4.936 1.738 1.00 0.00 C ATOM 332 C HIS A 23 39.172 3.650 2.415 1.00 0.00 C ATOM 333 O HIS A 23 38.522 2.807 1.795 1.00 0.00 O ATOM 334 CB HIS A 23 38.433 5.647 1.115 1.00 0.00 C ATOM 335 CG HIS A 23 37.937 4.856 -0.063 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.415 5.064 -1.348 1.00 0.00 N ATOM 337 CD2 HIS A 23 37.003 3.854 -0.168 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.774 4.206 -2.163 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.902 3.446 -1.495 1.00 0.00 N ATOM 0 H HIS A 23 40.663 3.672 0.414 1.00 0.00 H new ATOM 0 HA HIS A 23 40.092 5.583 2.487 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.639 5.756 1.854 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.715 6.651 0.799 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.434 3.445 0.654 1.00 0.00 H new ATOM 0 HE1 HIS A 23 37.944 4.140 -3.227 1.00 0.00 H new ATOM 0 HE2 HIS A 23 36.293 2.722 -1.876 1.00 0.00 H new ATOM 347 N TYR A 24 39.512 3.505 3.692 1.00 0.00 N ATOM 348 CA TYR A 24 39.127 2.318 4.447 1.00 0.00 C ATOM 349 C TYR A 24 37.622 2.310 4.695 1.00 0.00 C ATOM 350 O TYR A 24 37.082 1.363 5.267 1.00 0.00 O ATOM 351 CB TYR A 24 39.869 2.289 5.785 1.00 0.00 C ATOM 352 CG TYR A 24 39.475 1.048 6.556 1.00 0.00 C ATOM 353 CD1 TYR A 24 40.008 -0.207 6.189 1.00 0.00 C ATOM 354 CD2 TYR A 24 38.575 1.140 7.643 1.00 0.00 C ATOM 355 CE1 TYR A 24 39.642 -1.368 6.906 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.210 -0.020 8.359 1.00 0.00 C ATOM 357 CZ TYR A 24 38.744 -1.274 7.991 1.00 0.00 C ATOM 358 OH TYR A 24 38.351 -2.414 8.661 1.00 0.00 O ATOM 0 H TYR A 24 40.050 4.190 4.223 1.00 0.00 H new ATOM 0 HA TYR A 24 39.393 1.435 3.866 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.946 2.298 5.616 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.630 3.181 6.364 1.00 0.00 H new ATOM 0 HD1 TYR A 24 40.696 -0.279 5.360 1.00 0.00 H new ATOM 0 HD2 TYR A 24 38.167 2.099 7.925 1.00 0.00 H new ATOM 0 HE1 TYR A 24 40.049 -2.328 6.624 1.00 0.00 H new ATOM 0 HE2 TYR A 24 37.522 0.052 9.189 1.00 0.00 H new ATOM 0 HH TYR A 24 37.732 -2.173 9.382 1.00 0.00 H new ATOM 368 N LEU A 25 36.952 3.372 4.259 1.00 0.00 N ATOM 369 CA LEU A 25 35.507 3.481 4.437 1.00 0.00 C ATOM 370 C LEU A 25 34.777 2.566 3.456 1.00 0.00 C ATOM 371 O LEU A 25 35.332 2.171 2.430 1.00 0.00 O ATOM 372 CB LEU A 25 35.062 4.936 4.225 1.00 0.00 C ATOM 373 CG LEU A 25 36.067 5.890 4.883 1.00 0.00 C ATOM 374 CD1 LEU A 25 35.551 7.327 4.763 1.00 0.00 C ATOM 375 CD2 LEU A 25 36.236 5.529 6.365 1.00 0.00 C ATOM 0 H LEU A 25 37.382 4.165 3.783 1.00 0.00 H new ATOM 0 HA LEU A 25 35.257 3.173 5.452 1.00 0.00 H new ATOM 0 HB2 LEU A 25 34.987 5.151 3.159 1.00 0.00 H new ATOM 0 HB3 LEU A 25 34.070 5.088 4.651 1.00 0.00 H new ATOM 0 HG LEU A 25 37.031 5.801 4.382 1.00 0.00 H new ATOM 0 HD11 LEU A 25 36.262 8.009 5.229 1.00 0.00 H new ATOM 0 HD12 LEU A 25 35.437 7.586 3.710 1.00 0.00 H new ATOM 0 HD13 LEU A 25 34.586 7.410 5.264 1.00 0.00 H new ATOM 0 HD21 LEU A 25 36.951 6.210 6.826 1.00 0.00 H new ATOM 0 HD22 LEU A 25 35.275 5.614 6.872 1.00 0.00 H new ATOM 0 HD23 LEU A 25 36.602 4.506 6.451 1.00 0.00 H new