USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 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 14 HIS : no HD1:sc= 0 K(o=-0.38,f=-0.9) USER MOD Set 1.2: A 15 MET CE :methyl -166:sc= -0.376 (180deg=-0.947) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.0065 X(o=-0.0065,f=0) USER MOD ----------------------------------------------------------------- ATOM 181 N TRP A 11 6.466 -1.322 -0.447 1.00 0.00 N ATOM 182 CA TRP A 11 5.696 -2.592 -0.258 1.00 0.00 C ATOM 183 C TRP A 11 4.412 -2.380 0.548 1.00 0.00 C ATOM 184 O TRP A 11 3.369 -2.875 0.161 1.00 0.00 O ATOM 185 CB TRP A 11 6.612 -3.558 0.506 1.00 0.00 C ATOM 186 CG TRP A 11 6.631 -4.887 -0.170 1.00 0.00 C ATOM 187 CD1 TRP A 11 7.047 -5.096 -1.436 1.00 0.00 C ATOM 188 CD2 TRP A 11 6.227 -6.185 0.352 1.00 0.00 C ATOM 189 NE1 TRP A 11 6.930 -6.441 -1.733 1.00 0.00 N ATOM 190 CE2 TRP A 11 6.428 -7.155 -0.662 1.00 0.00 C ATOM 191 CE3 TRP A 11 5.713 -6.606 1.590 1.00 0.00 C ATOM 192 CZ2 TRP A 11 6.127 -8.503 -0.447 1.00 0.00 C ATOM 193 CZ3 TRP A 11 5.410 -7.958 1.806 1.00 0.00 C ATOM 194 CH2 TRP A 11 5.616 -8.904 0.793 1.00 0.00 C ATOM 0 HA TRP A 11 5.400 -2.980 -1.233 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.622 -3.152 0.555 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.262 -3.668 1.533 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.413 -4.335 -2.109 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.183 -6.855 -2.631 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.551 -5.886 2.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.287 -9.229 -1.231 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.015 -8.273 2.761 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.380 -9.943 0.969 1.00 0.00 H new ATOM 205 N ALA A 12 4.491 -1.662 1.646 1.00 0.00 N ATOM 206 CA ALA A 12 3.273 -1.422 2.477 1.00 0.00 C ATOM 207 C ALA A 12 2.256 -0.587 1.688 1.00 0.00 C ATOM 208 O ALA A 12 1.075 -0.871 1.751 1.00 0.00 O ATOM 209 CB ALA A 12 3.711 -0.692 3.749 1.00 0.00 C ATOM 0 H ALA A 12 5.347 -1.234 1.999 1.00 0.00 H new ATOM 0 HA ALA A 12 2.793 -2.365 2.739 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.841 -0.502 4.378 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.425 -1.308 4.295 1.00 0.00 H new ATOM 0 HB3 ALA A 12 4.179 0.255 3.482 1.00 0.00 H new ATOM 215 N LYS A 13 2.699 0.411 0.952 1.00 0.00 N ATOM 216 CA LYS A 13 1.758 1.255 0.149 1.00 0.00 C ATOM 217 C LYS A 13 1.068 0.361 -0.894 1.00 0.00 C ATOM 218 O LYS A 13 -0.103 0.537 -1.154 1.00 0.00 O ATOM 219 CB LYS A 13 2.600 2.350 -0.523 1.00 0.00 C ATOM 220 CG LYS A 13 1.714 3.240 -1.407 1.00 0.00 C ATOM 221 CD LYS A 13 1.881 4.717 -1.035 1.00 0.00 C ATOM 222 CE LYS A 13 2.882 5.390 -1.982 1.00 0.00 C ATOM 223 NZ LYS A 13 3.578 6.441 -1.181 1.00 0.00 N ATOM 0 H LYS A 13 3.681 0.676 0.875 1.00 0.00 H new ATOM 0 HA LYS A 13 0.985 1.714 0.765 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.092 2.957 0.237 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.386 1.895 -1.126 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.974 3.093 -2.455 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.670 2.948 -1.294 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.918 5.225 -1.091 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.228 4.804 -0.005 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.595 4.664 -2.373 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.371 5.829 -2.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.273 6.931 -1.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.881 7.127 -0.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.066 5.998 -0.377 1.00 0.00 H new ATOM 237 N HIS A 14 1.778 -0.583 -1.474 1.00 0.00 N ATOM 238 CA HIS A 14 1.181 -1.504 -2.493 1.00 0.00 C ATOM 239 C HIS A 14 0.138 -2.403 -1.807 1.00 0.00 C ATOM 240 O HIS A 14 -0.970 -2.539 -2.294 1.00 0.00 O ATOM 241 CB HIS A 14 2.365 -2.306 -3.058 1.00 0.00 C ATOM 242 CG HIS A 14 1.892 -3.455 -3.912 1.00 0.00 C ATOM 243 ND1 HIS A 14 1.086 -3.271 -5.023 1.00 0.00 N ATOM 244 CD2 HIS A 14 2.106 -4.810 -3.825 1.00 0.00 C ATOM 245 CE1 HIS A 14 0.845 -4.481 -5.556 1.00 0.00 C ATOM 246 NE2 HIS A 14 1.442 -5.455 -4.866 1.00 0.00 N ATOM 0 H HIS A 14 2.764 -0.755 -1.278 1.00 0.00 H new ATOM 0 HA HIS A 14 0.661 -0.984 -3.297 1.00 0.00 H new ATOM 0 HB2 HIS A 14 3.002 -1.649 -3.650 1.00 0.00 H new ATOM 0 HB3 HIS A 14 2.974 -2.687 -2.238 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.698 -5.300 -3.066 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.241 -4.645 -6.436 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.417 -6.456 -5.059 1.00 0.00 H new ATOM 254 N MET A 15 0.488 -3.001 -0.688 1.00 0.00 N ATOM 255 CA MET A 15 -0.465 -3.889 0.054 1.00 0.00 C ATOM 256 C MET A 15 -1.638 -3.039 0.555 1.00 0.00 C ATOM 257 O MET A 15 -2.781 -3.411 0.367 1.00 0.00 O ATOM 258 CB MET A 15 0.323 -4.511 1.216 1.00 0.00 C ATOM 259 CG MET A 15 -0.157 -5.945 1.463 1.00 0.00 C ATOM 260 SD MET A 15 1.024 -7.118 0.746 1.00 0.00 S ATOM 261 CE MET A 15 0.575 -6.897 -0.994 1.00 0.00 C ATOM 0 H MET A 15 1.406 -2.909 -0.254 1.00 0.00 H new ATOM 0 HA MET A 15 -0.874 -4.680 -0.574 1.00 0.00 H new ATOM 0 HB2 MET A 15 1.389 -4.509 0.986 1.00 0.00 H new ATOM 0 HB3 MET A 15 0.190 -3.913 2.118 1.00 0.00 H new ATOM 0 HG2 MET A 15 -0.259 -6.125 2.533 1.00 0.00 H new ATOM 0 HG3 MET A 15 -1.142 -6.090 1.020 1.00 0.00 H new ATOM 0 HE1 MET A 15 1.007 -7.703 -1.587 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.510 -6.914 -1.095 1.00 0.00 H new ATOM 0 HE3 MET A 15 0.957 -5.940 -1.350 1.00 0.00 H new ATOM 271 N TRP A 16 -1.368 -1.908 1.170 1.00 0.00 N ATOM 272 CA TRP A 16 -2.473 -1.033 1.665 1.00 0.00 C ATOM 273 C TRP A 16 -3.300 -0.556 0.464 1.00 0.00 C ATOM 274 O TRP A 16 -4.500 -0.408 0.586 1.00 0.00 O ATOM 275 CB TRP A 16 -1.849 0.148 2.414 1.00 0.00 C ATOM 276 CG TRP A 16 -2.938 0.826 3.179 1.00 0.00 C ATOM 277 CD1 TRP A 16 -3.300 2.119 3.047 1.00 0.00 C ATOM 278 CD2 TRP A 16 -3.817 0.255 4.191 1.00 0.00 C ATOM 279 NE1 TRP A 16 -4.346 2.379 3.911 1.00 0.00 N ATOM 280 CE2 TRP A 16 -4.702 1.263 4.642 1.00 0.00 C ATOM 281 CE3 TRP A 16 -3.924 -1.027 4.749 1.00 0.00 C ATOM 282 CZ2 TRP A 16 -5.665 0.999 5.621 1.00 0.00 C ATOM 283 CZ3 TRP A 16 -4.885 -1.297 5.730 1.00 0.00 C ATOM 284 CH2 TRP A 16 -5.754 -0.288 6.166 1.00 0.00 C ATOM 0 H TRP A 16 -0.427 -1.557 1.349 1.00 0.00 H new ATOM 0 HA TRP A 16 -3.134 -1.572 2.344 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -1.066 -0.198 3.089 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -1.384 0.842 1.714 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.846 2.833 2.376 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -4.801 3.288 3.999 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -3.260 -1.812 4.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -6.333 1.780 5.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -4.957 -2.288 6.153 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -6.493 -0.503 6.923 1.00 0.00 H new ATOM 295 N ASN A 17 -2.677 -0.336 -0.676 1.00 0.00 N ATOM 296 CA ASN A 17 -3.420 0.111 -1.896 1.00 0.00 C ATOM 297 C ASN A 17 -4.451 -0.978 -2.238 1.00 0.00 C ATOM 298 O ASN A 17 -5.556 -0.661 -2.638 1.00 0.00 O ATOM 299 CB ASN A 17 -2.373 0.276 -3.003 1.00 0.00 C ATOM 300 CG ASN A 17 -3.031 0.709 -4.313 1.00 0.00 C ATOM 301 OD1 ASN A 17 -3.246 -0.100 -5.191 1.00 0.00 O ATOM 302 ND2 ASN A 17 -3.364 1.957 -4.495 1.00 0.00 N ATOM 0 H ASN A 17 -1.672 -0.450 -0.810 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.953 1.052 -1.760 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.632 1.016 -2.701 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.842 -0.665 -3.151 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.801 2.246 -5.370 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.187 2.644 -3.762 1.00 0.00 H new ATOM 309 N PHE A 18 -4.094 -2.236 -2.064 1.00 0.00 N ATOM 310 CA PHE A 18 -5.027 -3.374 -2.344 1.00 0.00 C ATOM 311 C PHE A 18 -6.228 -3.220 -1.393 1.00 0.00 C ATOM 312 O PHE A 18 -7.364 -3.422 -1.781 1.00 0.00 O ATOM 313 CB PHE A 18 -4.232 -4.651 -2.030 1.00 0.00 C ATOM 314 CG PHE A 18 -5.067 -5.875 -2.325 1.00 0.00 C ATOM 315 CD1 PHE A 18 -5.191 -6.344 -3.637 1.00 0.00 C ATOM 316 CD2 PHE A 18 -5.720 -6.540 -1.278 1.00 0.00 C ATOM 317 CE1 PHE A 18 -5.967 -7.478 -3.904 1.00 0.00 C ATOM 318 CE2 PHE A 18 -6.496 -7.673 -1.545 1.00 0.00 C ATOM 319 CZ PHE A 18 -6.620 -8.142 -2.858 1.00 0.00 C ATOM 0 H PHE A 18 -3.173 -2.522 -1.732 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.393 -3.403 -3.370 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.318 -4.674 -2.624 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.931 -4.652 -0.982 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.688 -5.831 -4.444 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.624 -6.178 -0.265 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.062 -7.841 -4.917 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.999 -8.186 -0.738 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.219 -9.016 -3.065 1.00 0.00 H new ATOM 329 N ILE A 19 -5.964 -2.849 -0.158 1.00 0.00 N ATOM 330 CA ILE A 19 -7.046 -2.649 0.855 1.00 0.00 C ATOM 331 C ILE A 19 -7.814 -1.366 0.491 1.00 0.00 C ATOM 332 O ILE A 19 -9.022 -1.341 0.613 1.00 0.00 O ATOM 333 CB ILE A 19 -6.329 -2.576 2.218 1.00 0.00 C ATOM 334 CG1 ILE A 19 -6.108 -4.000 2.746 1.00 0.00 C ATOM 335 CG2 ILE A 19 -7.139 -1.785 3.251 1.00 0.00 C ATOM 336 CD1 ILE A 19 -4.646 -4.413 2.576 1.00 0.00 C ATOM 0 H ILE A 19 -5.023 -2.674 0.193 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.785 -3.450 0.887 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.379 -2.063 2.068 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -6.386 -4.051 3.799 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.753 -4.697 2.211 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.597 -1.759 4.196 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -7.291 -0.767 2.892 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -8.106 -2.266 3.401 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.507 -5.425 2.956 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.380 -4.382 1.519 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.007 -3.727 3.132 1.00 0.00 H new ATOM 348 N SER A 20 -7.132 -0.329 0.049 1.00 0.00 N ATOM 349 CA SER A 20 -7.793 0.962 -0.337 1.00 0.00 C ATOM 350 C SER A 20 -8.848 0.725 -1.426 1.00 0.00 C ATOM 351 O SER A 20 -9.940 1.250 -1.326 1.00 0.00 O ATOM 352 CB SER A 20 -6.693 1.884 -0.870 1.00 0.00 C ATOM 353 OG SER A 20 -6.014 2.486 0.224 1.00 0.00 O ATOM 0 H SER A 20 -6.118 -0.327 -0.062 1.00 0.00 H new ATOM 0 HA SER A 20 -8.299 1.404 0.521 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.991 1.316 -1.481 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.125 2.652 -1.512 1.00 0.00 H new ATOM 0 HG SER A 20 -5.308 3.076 -0.114 1.00 0.00 H new ATOM 359 N GLY A 21 -8.541 -0.052 -2.443 1.00 0.00 N ATOM 360 CA GLY A 21 -9.520 -0.337 -3.539 1.00 0.00 C ATOM 361 C GLY A 21 -10.722 -1.092 -2.958 1.00 0.00 C ATOM 362 O GLY A 21 -11.855 -0.752 -3.246 1.00 0.00 O ATOM 0 H GLY A 21 -7.636 -0.507 -2.558 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.849 0.594 -4.000 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.046 -0.930 -4.321 1.00 0.00 H new ATOM 366 N ILE A 22 -10.471 -2.094 -2.144 1.00 0.00 N ATOM 367 CA ILE A 22 -11.572 -2.893 -1.512 1.00 0.00 C ATOM 368 C ILE A 22 -12.387 -1.954 -0.605 1.00 0.00 C ATOM 369 O ILE A 22 -13.599 -1.929 -0.693 1.00 0.00 O ATOM 370 CB ILE A 22 -10.889 -4.020 -0.713 1.00 0.00 C ATOM 371 CG1 ILE A 22 -10.155 -4.991 -1.653 1.00 0.00 C ATOM 372 CG2 ILE A 22 -11.906 -4.808 0.123 1.00 0.00 C ATOM 373 CD1 ILE A 22 -11.121 -5.728 -2.588 1.00 0.00 C ATOM 0 H ILE A 22 -9.531 -2.396 -1.887 1.00 0.00 H new ATOM 0 HA ILE A 22 -12.258 -3.329 -2.239 1.00 0.00 H new ATOM 0 HB ILE A 22 -10.170 -3.547 -0.044 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -9.426 -4.439 -2.247 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -9.599 -5.718 -1.061 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -11.392 -5.595 0.674 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -12.399 -4.136 0.825 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -12.651 -5.254 -0.536 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -10.559 -6.403 -3.234 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -11.834 -6.302 -1.996 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -11.658 -5.004 -3.200 1.00 0.00 H new ATOM 385 N GLN A 23 -11.716 -1.194 0.238 1.00 0.00 N ATOM 386 CA GLN A 23 -12.379 -0.225 1.174 1.00 0.00 C ATOM 387 C GLN A 23 -13.200 0.808 0.383 1.00 0.00 C ATOM 388 O GLN A 23 -14.305 1.161 0.751 1.00 0.00 O ATOM 389 CB GLN A 23 -11.230 0.442 1.945 1.00 0.00 C ATOM 390 CG GLN A 23 -11.700 0.937 3.316 1.00 0.00 C ATOM 391 CD GLN A 23 -11.167 0.031 4.432 1.00 0.00 C ATOM 392 OE1 GLN A 23 -11.928 -0.641 5.096 1.00 0.00 O ATOM 393 NE2 GLN A 23 -9.886 -0.030 4.681 1.00 0.00 N ATOM 0 H GLN A 23 -10.699 -1.209 0.316 1.00 0.00 H new ATOM 0 HA GLN A 23 -13.078 -0.716 1.851 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -10.413 -0.268 2.072 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.838 1.279 1.367 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -11.357 1.959 3.476 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -12.789 0.958 3.347 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.233 0.529 4.132 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.539 -0.636 5.424 1.00 0.00 H new