USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 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 10 ASN :FLIP amide:sc= -0.254 F(o=-1.2,f=-0.25) USER MOD Single : A 12 THR OG1 : rot 54:sc= 0.34 USER MOD Single : A 13 ASN : amide:sc= -0.399 X(o=-0.4,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 -3.069 0.935 1.725 1.00 0.00 N ATOM 128 CA TRP A 8 -1.853 0.145 1.870 1.00 0.00 C ATOM 129 C TRP A 8 -1.358 -0.339 0.511 1.00 0.00 C ATOM 130 O TRP A 8 -0.183 -0.671 0.351 1.00 0.00 O ATOM 131 CB TRP A 8 -2.101 -1.035 2.817 1.00 0.00 C ATOM 132 CG TRP A 8 -2.356 -2.335 2.120 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.563 -2.837 1.733 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.376 -3.298 1.730 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.393 -4.059 1.128 1.00 0.00 N ATOM 136 CE2 TRP A 8 -2.056 -4.363 1.113 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.013 -3.358 1.844 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.390 -5.479 0.612 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.673 -4.461 1.348 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.027 -5.511 0.738 1.00 0.00 C ATOM 0 HA TRP A 8 -1.076 0.776 2.302 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.237 -1.149 3.472 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.955 -0.803 3.454 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.514 -2.346 1.880 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.139 -4.644 0.752 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.561 -2.554 2.313 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.928 -6.289 0.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.748 -4.518 1.431 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.520 -6.362 0.360 1.00 0.00 H new ATOM 151 N PHE A 9 -2.258 -0.365 -0.466 1.00 0.00 N ATOM 152 CA PHE A 9 -1.908 -0.797 -1.812 1.00 0.00 C ATOM 153 C PHE A 9 -0.928 0.183 -2.444 1.00 0.00 C ATOM 154 O PHE A 9 -0.176 -0.171 -3.353 1.00 0.00 O ATOM 155 CB PHE A 9 -3.163 -0.917 -2.675 1.00 0.00 C ATOM 156 CG PHE A 9 -3.063 -1.969 -3.742 1.00 0.00 C ATOM 157 CD1 PHE A 9 -3.287 -3.304 -3.441 1.00 0.00 C ATOM 158 CD2 PHE A 9 -2.745 -1.624 -5.045 1.00 0.00 C ATOM 159 CE1 PHE A 9 -3.196 -4.274 -4.421 1.00 0.00 C ATOM 160 CE2 PHE A 9 -2.652 -2.589 -6.029 1.00 0.00 C ATOM 161 CZ PHE A 9 -2.878 -3.916 -5.717 1.00 0.00 C ATOM 0 H PHE A 9 -3.234 -0.092 -0.350 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.433 -1.776 -1.749 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.014 -1.143 -2.033 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.364 0.046 -3.144 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.535 -3.589 -2.429 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.568 -0.588 -5.295 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.373 -5.310 -4.174 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.403 -2.307 -7.041 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.806 -4.672 -6.485 1.00 0.00 H new ATOM 171 N ASN A 10 -0.938 1.415 -1.946 1.00 0.00 N ATOM 172 CA ASN A 10 -0.045 2.450 -2.450 1.00 0.00 C ATOM 173 C ASN A 10 1.262 2.446 -1.670 1.00 0.00 C ATOM 174 O ASN A 10 2.236 3.090 -2.061 1.00 0.00 O ATOM 175 CB ASN A 10 -0.710 3.825 -2.350 1.00 0.00 C ATOM 176 CG ASN A 10 -1.014 4.220 -0.916 1.00 0.00 C ATOM 177 OD1 ASN A 10 0.014 4.631 -0.183 1.00 0.00 O flip ATOM 178 ND2 ASN A 10 -2.161 4.159 -0.474 1.00 0.00 N flip ATOM 0 H ASN A 10 -1.555 1.720 -1.194 1.00 0.00 H new ATOM 0 HA ASN A 10 0.169 2.240 -3.498 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.058 4.574 -2.800 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.635 3.821 -2.926 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.922 3.837 -1.072 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.351 4.430 0.491 1.00 0.00 H new ATOM 185 N ILE A 11 1.270 1.714 -0.562 1.00 0.00 N ATOM 186 CA ILE A 11 2.450 1.616 0.288 1.00 0.00 C ATOM 187 C ILE A 11 3.430 0.577 -0.247 1.00 0.00 C ATOM 188 O ILE A 11 4.635 0.685 -0.036 1.00 0.00 O ATOM 189 CB ILE A 11 2.072 1.255 1.738 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.942 2.166 2.233 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.292 1.361 2.644 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.578 1.956 3.689 1.00 0.00 C ATOM 0 H ILE A 11 0.468 1.177 -0.230 1.00 0.00 H new ATOM 0 HA ILE A 11 2.926 2.596 0.280 1.00 0.00 H new ATOM 0 HB ILE A 11 1.717 0.225 1.765 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.237 3.205 2.088 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.057 1.997 1.619 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.010 1.103 3.665 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.064 0.675 2.296 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.676 2.381 2.620 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.228 2.636 3.964 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.251 0.927 3.838 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.449 2.154 4.314 1.00 0.00 H new ATOM 204 N THR A 12 2.906 -0.425 -0.944 1.00 0.00 N ATOM 205 CA THR A 12 3.741 -1.480 -1.511 1.00 0.00 C ATOM 206 C THR A 12 4.675 -0.927 -2.585 1.00 0.00 C ATOM 207 O THR A 12 5.471 -1.663 -3.168 1.00 0.00 O ATOM 208 CB THR A 12 2.885 -2.601 -2.128 1.00 0.00 C ATOM 209 OG1 THR A 12 1.546 -2.135 -2.341 1.00 0.00 O ATOM 210 CG2 THR A 12 2.862 -3.824 -1.226 1.00 0.00 C ATOM 0 H THR A 12 1.909 -0.530 -1.130 1.00 0.00 H new ATOM 0 HA THR A 12 4.332 -1.888 -0.691 1.00 0.00 H new ATOM 0 HB THR A 12 3.329 -2.882 -3.083 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.567 -1.314 -2.875 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.251 -4.602 -1.683 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.878 -4.194 -1.089 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.441 -3.554 -0.258 1.00 0.00 H new ATOM 218 N ASN A 13 4.567 0.373 -2.846 1.00 0.00 N ATOM 219 CA ASN A 13 5.397 1.026 -3.852 1.00 0.00 C ATOM 220 C ASN A 13 6.677 1.584 -3.236 1.00 0.00 C ATOM 221 O ASN A 13 7.767 1.400 -3.779 1.00 0.00 O ATOM 222 CB ASN A 13 4.612 2.149 -4.532 1.00 0.00 C ATOM 223 CG ASN A 13 3.484 1.622 -5.398 1.00 0.00 C ATOM 224 OD1 ASN A 13 3.646 1.437 -6.604 1.00 0.00 O ATOM 225 ND2 ASN A 13 2.333 1.375 -4.783 1.00 0.00 N ATOM 0 H ASN A 13 3.911 0.995 -2.373 1.00 0.00 H new ATOM 0 HA ASN A 13 5.676 0.279 -4.595 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.203 2.815 -3.772 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.290 2.743 -5.145 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.538 1.017 -5.313 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.244 1.543 -3.781 1.00 0.00 H new ATOM 232 N TRP A 14 6.542 2.267 -2.102 1.00 0.00 N ATOM 233 CA TRP A 14 7.696 2.849 -1.421 1.00 0.00 C ATOM 234 C TRP A 14 8.209 1.921 -0.327 1.00 0.00 C ATOM 235 O TRP A 14 9.417 1.755 -0.163 1.00 0.00 O ATOM 236 CB TRP A 14 7.360 4.223 -0.829 1.00 0.00 C ATOM 237 CG TRP A 14 5.967 4.340 -0.287 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.808 4.370 -1.005 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.590 4.461 1.089 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.732 4.493 -0.162 1.00 0.00 N ATOM 241 CE2 TRP A 14 4.186 4.554 1.130 1.00 0.00 C ATOM 242 CE3 TRP A 14 6.302 4.496 2.292 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.483 4.682 2.324 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.603 4.623 3.477 1.00 0.00 C ATOM 245 CH2 TRP A 14 4.205 4.715 3.485 1.00 0.00 C ATOM 0 H TRP A 14 5.649 2.431 -1.637 1.00 0.00 H new ATOM 0 HA TRP A 14 8.481 2.979 -2.166 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.068 4.444 -0.030 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.502 4.981 -1.599 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.746 4.306 -2.081 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.754 4.533 -0.450 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.380 4.425 2.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.405 4.753 2.334 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.143 4.652 4.412 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.687 4.814 4.427 1.00 0.00 H new ATOM 256 N LEU A 15 7.289 1.311 0.414 1.00 0.00 N ATOM 257 CA LEU A 15 7.666 0.392 1.480 1.00 0.00 C ATOM 258 C LEU A 15 8.515 -0.738 0.906 1.00 0.00 C ATOM 259 O LEU A 15 9.457 -1.207 1.544 1.00 0.00 O ATOM 260 CB LEU A 15 6.419 -0.161 2.186 1.00 0.00 C ATOM 261 CG LEU A 15 5.995 -1.572 1.775 1.00 0.00 C ATOM 262 CD1 LEU A 15 6.739 -2.613 2.592 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.493 -1.749 1.933 1.00 0.00 C ATOM 0 H LEU A 15 6.284 1.436 0.296 1.00 0.00 H new ATOM 0 HA LEU A 15 8.255 0.930 2.223 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.600 -0.154 3.261 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.587 0.518 1.998 1.00 0.00 H new ATOM 0 HG LEU A 15 6.249 -1.711 0.724 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.424 -3.610 2.285 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.811 -2.505 2.429 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.517 -2.472 3.650 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.212 -2.759 1.635 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.215 -1.587 2.974 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.973 -1.028 1.303 1.00 0.00 H new ATOM 275 N TRP A 16 8.183 -1.154 -0.315 1.00 0.00 N ATOM 276 CA TRP A 16 8.923 -2.211 -0.991 1.00 0.00 C ATOM 277 C TRP A 16 10.357 -1.759 -1.220 1.00 0.00 C ATOM 278 O TRP A 16 11.286 -2.567 -1.242 1.00 0.00 O ATOM 279 CB TRP A 16 8.264 -2.551 -2.331 1.00 0.00 C ATOM 280 CG TRP A 16 7.836 -3.984 -2.447 1.00 0.00 C ATOM 281 CD1 TRP A 16 8.180 -4.863 -3.435 1.00 0.00 C ATOM 282 CD2 TRP A 16 6.982 -4.704 -1.550 1.00 0.00 C ATOM 283 NE1 TRP A 16 7.594 -6.084 -3.205 1.00 0.00 N ATOM 284 CE2 TRP A 16 6.854 -6.013 -2.054 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.315 -4.371 -0.368 1.00 0.00 C ATOM 286 CZ2 TRP A 16 6.087 -6.985 -1.418 1.00 0.00 C ATOM 287 CZ3 TRP A 16 5.554 -5.337 0.263 1.00 0.00 C ATOM 288 CH2 TRP A 16 5.445 -6.631 -0.263 1.00 0.00 C ATOM 0 H TRP A 16 7.405 -0.773 -0.854 1.00 0.00 H new ATOM 0 HA TRP A 16 8.918 -3.103 -0.365 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.394 -1.909 -2.471 1.00 0.00 H new ATOM 0 HB3 TRP A 16 8.962 -2.323 -3.137 1.00 0.00 H new ATOM 0 HD1 TRP A 16 8.819 -4.632 -4.274 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.694 -6.910 -3.795 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.393 -3.376 0.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.002 -7.983 -1.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.035 -5.090 1.177 1.00 0.00 H new ATOM 0 HH2 TRP A 16 4.842 -7.363 0.254 1.00 0.00 H new ATOM 299 N TYR A 17 10.520 -0.450 -1.378 1.00 0.00 N ATOM 300 CA TYR A 17 11.828 0.147 -1.594 1.00 0.00 C ATOM 301 C TYR A 17 12.598 0.225 -0.277 1.00 0.00 C ATOM 302 O TYR A 17 13.820 0.075 -0.248 1.00 0.00 O ATOM 303 CB TYR A 17 11.664 1.544 -2.213 1.00 0.00 C ATOM 304 CG TYR A 17 12.708 2.548 -1.770 1.00 0.00 C ATOM 305 CD1 TYR A 17 13.948 2.608 -2.392 1.00 0.00 C ATOM 306 CD2 TYR A 17 12.450 3.434 -0.731 1.00 0.00 C ATOM 307 CE1 TYR A 17 14.904 3.522 -1.991 1.00 0.00 C ATOM 308 CE2 TYR A 17 13.400 4.351 -0.325 1.00 0.00 C ATOM 309 CZ TYR A 17 14.625 4.391 -0.957 1.00 0.00 C ATOM 310 OH TYR A 17 15.574 5.303 -0.554 1.00 0.00 O ATOM 0 H TYR A 17 9.753 0.222 -1.360 1.00 0.00 H new ATOM 0 HA TYR A 17 12.398 -0.476 -2.283 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.701 1.454 -3.299 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.676 1.928 -1.958 1.00 0.00 H new ATOM 0 HD1 TYR A 17 14.169 1.929 -3.202 1.00 0.00 H new ATOM 0 HD2 TYR A 17 11.492 3.405 -0.233 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.864 3.556 -2.485 1.00 0.00 H new ATOM 0 HE2 TYR A 17 13.184 5.034 0.484 1.00 0.00 H new ATOM 0 HH TYR A 17 15.218 5.841 0.184 1.00 0.00 H new ATOM 320 N ILE A 18 11.867 0.459 0.810 1.00 0.00 N ATOM 321 CA ILE A 18 12.466 0.557 2.136 1.00 0.00 C ATOM 322 C ILE A 18 12.964 -0.804 2.616 1.00 0.00 C ATOM 323 O ILE A 18 14.016 -0.905 3.247 1.00 0.00 O ATOM 324 CB ILE A 18 11.460 1.118 3.162 1.00 0.00 C ATOM 325 CG1 ILE A 18 10.926 2.473 2.696 1.00 0.00 C ATOM 326 CG2 ILE A 18 12.109 1.243 4.534 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.608 2.857 3.334 1.00 0.00 C ATOM 0 H ILE A 18 10.855 0.585 0.797 1.00 0.00 H new ATOM 0 HA ILE A 18 13.312 1.240 2.055 1.00 0.00 H new ATOM 0 HB ILE A 18 10.623 0.424 3.241 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.666 3.242 2.919 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.804 2.453 1.613 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.384 1.640 5.245 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.445 0.261 4.869 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.963 1.917 4.472 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.291 3.829 2.956 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.854 2.109 3.090 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.729 2.910 4.416 1.00 0.00 H new