USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 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 : amide:sc= -0.37 X(o=-0.37,f=-0.034) USER MOD Single : A 12 THR OG1 : rot 39:sc= 0.134 USER MOD Single : A 13 ASN : amide:sc=-0.00498 X(o=-0.005,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 -3.170 0.368 1.646 1.00 0.00 N ATOM 128 CA TRP A 8 -1.966 -0.422 1.864 1.00 0.00 C ATOM 129 C TRP A 8 -1.352 -0.857 0.536 1.00 0.00 C ATOM 130 O TRP A 8 -0.141 -1.056 0.439 1.00 0.00 O ATOM 131 CB TRP A 8 -2.287 -1.639 2.739 1.00 0.00 C ATOM 132 CG TRP A 8 -2.493 -2.904 1.964 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.671 -3.386 1.476 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.485 -3.843 1.585 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.457 -4.573 0.817 1.00 0.00 N ATOM 136 CE2 TRP A 8 -2.120 -4.874 0.869 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.106 -3.907 1.782 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.419 -5.959 0.350 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.590 -4.981 1.268 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.066 -5.996 0.557 1.00 0.00 C ATOM 0 HA TRP A 8 -1.234 0.197 2.382 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.474 -1.788 3.450 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.185 -1.430 3.320 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.632 -2.906 1.590 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.175 -5.138 0.363 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.408 -3.129 2.327 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.924 -6.743 -0.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.658 -5.041 1.416 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.507 -6.823 0.165 1.00 0.00 H new ATOM 151 N PHE A 9 -2.193 -1.001 -0.486 1.00 0.00 N ATOM 152 CA PHE A 9 -1.721 -1.410 -1.804 1.00 0.00 C ATOM 153 C PHE A 9 -0.804 -0.347 -2.394 1.00 0.00 C ATOM 154 O PHE A 9 0.043 -0.640 -3.237 1.00 0.00 O ATOM 155 CB PHE A 9 -2.901 -1.666 -2.746 1.00 0.00 C ATOM 156 CG PHE A 9 -3.081 -3.114 -3.120 1.00 0.00 C ATOM 157 CD1 PHE A 9 -1.990 -3.964 -3.223 1.00 0.00 C ATOM 158 CD2 PHE A 9 -4.346 -3.623 -3.369 1.00 0.00 C ATOM 159 CE1 PHE A 9 -2.157 -5.292 -3.567 1.00 0.00 C ATOM 160 CE2 PHE A 9 -4.519 -4.950 -3.713 1.00 0.00 C ATOM 161 CZ PHE A 9 -3.423 -5.785 -3.812 1.00 0.00 C ATOM 0 H PHE A 9 -3.199 -0.841 -0.426 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.159 -2.337 -1.691 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.815 -1.307 -2.273 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.761 -1.081 -3.655 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.998 -3.583 -3.032 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.207 -2.975 -3.293 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.299 -5.943 -3.644 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.510 -5.334 -3.904 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.556 -6.822 -4.081 1.00 0.00 H new ATOM 171 N ASN A 10 -0.973 0.888 -1.934 1.00 0.00 N ATOM 172 CA ASN A 10 -0.153 1.994 -2.405 1.00 0.00 C ATOM 173 C ASN A 10 1.125 2.084 -1.582 1.00 0.00 C ATOM 174 O ASN A 10 2.060 2.799 -1.940 1.00 0.00 O ATOM 175 CB ASN A 10 -0.937 3.310 -2.330 1.00 0.00 C ATOM 176 CG ASN A 10 -0.497 4.195 -1.179 1.00 0.00 C ATOM 177 OD1 ASN A 10 0.017 5.294 -1.389 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.695 3.720 0.045 1.00 0.00 N ATOM 0 H ASN A 10 -1.670 1.146 -1.236 1.00 0.00 H new ATOM 0 HA ASN A 10 0.115 1.815 -3.446 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.815 3.854 -3.267 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.999 3.089 -2.226 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.418 4.271 0.857 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.125 2.804 0.173 1.00 0.00 H new ATOM 185 N ILE A 11 1.150 1.344 -0.479 1.00 0.00 N ATOM 186 CA ILE A 11 2.306 1.324 0.407 1.00 0.00 C ATOM 187 C ILE A 11 3.396 0.409 -0.141 1.00 0.00 C ATOM 188 O ILE A 11 4.582 0.643 0.079 1.00 0.00 O ATOM 189 CB ILE A 11 1.922 0.862 1.829 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.737 1.682 2.349 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.117 0.982 2.766 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.371 1.385 3.789 1.00 0.00 C ATOM 0 H ILE A 11 0.379 0.748 -0.177 1.00 0.00 H new ATOM 0 HA ILE A 11 2.684 2.345 0.461 1.00 0.00 H new ATOM 0 HB ILE A 11 1.624 -0.186 1.791 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.972 2.742 2.255 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.130 1.491 1.717 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.831 0.653 3.765 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.932 0.359 2.398 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.445 2.021 2.807 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.476 2.004 4.084 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.103 0.333 3.887 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.222 1.604 4.433 1.00 0.00 H new ATOM 204 N THR A 12 2.986 -0.629 -0.862 1.00 0.00 N ATOM 205 CA THR A 12 3.931 -1.575 -1.448 1.00 0.00 C ATOM 206 C THR A 12 4.786 -0.907 -2.521 1.00 0.00 C ATOM 207 O THR A 12 5.659 -1.540 -3.114 1.00 0.00 O ATOM 208 CB THR A 12 3.204 -2.780 -2.073 1.00 0.00 C ATOM 209 OG1 THR A 12 1.912 -2.381 -2.547 1.00 0.00 O ATOM 210 CG2 THR A 12 3.053 -3.907 -1.063 1.00 0.00 C ATOM 0 H THR A 12 2.006 -0.837 -1.055 1.00 0.00 H new ATOM 0 HA THR A 12 4.572 -1.922 -0.637 1.00 0.00 H new ATOM 0 HB THR A 12 3.802 -3.142 -2.909 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.971 -1.487 -2.943 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.537 -4.746 -1.529 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.039 -4.229 -0.727 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.475 -3.555 -0.208 1.00 0.00 H new ATOM 218 N ASN A 13 4.525 0.373 -2.770 1.00 0.00 N ATOM 219 CA ASN A 13 5.267 1.123 -3.775 1.00 0.00 C ATOM 220 C ASN A 13 6.489 1.805 -3.165 1.00 0.00 C ATOM 221 O ASN A 13 7.583 1.754 -3.729 1.00 0.00 O ATOM 222 CB ASN A 13 4.360 2.165 -4.433 1.00 0.00 C ATOM 223 CG ASN A 13 3.377 1.543 -5.406 1.00 0.00 C ATOM 224 OD1 ASN A 13 3.550 1.630 -6.621 1.00 0.00 O ATOM 225 ND2 ASN A 13 2.337 0.911 -4.874 1.00 0.00 N ATOM 0 H ASN A 13 3.805 0.912 -2.289 1.00 0.00 H new ATOM 0 HA ASN A 13 5.613 0.419 -4.532 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.811 2.704 -3.661 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.973 2.897 -4.958 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.642 0.473 -5.479 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.233 0.863 -3.860 1.00 0.00 H new ATOM 232 N TRP A 14 6.301 2.441 -2.010 1.00 0.00 N ATOM 233 CA TRP A 14 7.399 3.128 -1.334 1.00 0.00 C ATOM 234 C TRP A 14 8.031 2.236 -0.274 1.00 0.00 C ATOM 235 O TRP A 14 9.253 2.208 -0.127 1.00 0.00 O ATOM 236 CB TRP A 14 6.930 4.444 -0.701 1.00 0.00 C ATOM 237 CG TRP A 14 5.545 4.397 -0.125 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.371 4.349 -0.818 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.190 4.415 1.264 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.310 4.325 0.051 1.00 0.00 N ATOM 241 CE2 TRP A 14 3.785 4.367 1.335 1.00 0.00 C ATOM 242 CE3 TRP A 14 5.923 4.462 2.453 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.100 4.367 2.547 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.241 4.461 3.656 1.00 0.00 C ATOM 245 CH2 TRP A 14 3.843 4.414 3.695 1.00 0.00 C ATOM 0 H TRP A 14 5.405 2.495 -1.526 1.00 0.00 H new ATOM 0 HA TRP A 14 8.150 3.359 -2.089 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.629 4.723 0.088 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.970 5.230 -1.455 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.289 4.332 -1.895 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.326 4.283 -0.216 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.002 4.498 2.433 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.021 4.331 2.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.797 4.497 4.581 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.340 4.415 4.651 1.00 0.00 H new ATOM 256 N LEU A 15 7.200 1.500 0.457 1.00 0.00 N ATOM 257 CA LEU A 15 7.699 0.603 1.490 1.00 0.00 C ATOM 258 C LEU A 15 8.659 -0.412 0.876 1.00 0.00 C ATOM 259 O LEU A 15 9.658 -0.786 1.489 1.00 0.00 O ATOM 260 CB LEU A 15 6.537 -0.099 2.208 1.00 0.00 C ATOM 261 CG LEU A 15 6.244 -1.531 1.759 1.00 0.00 C ATOM 262 CD1 LEU A 15 7.106 -2.520 2.526 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.771 -1.858 1.944 1.00 0.00 C ATOM 0 H LEU A 15 6.185 1.507 0.354 1.00 0.00 H new ATOM 0 HA LEU A 15 8.242 1.187 2.233 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.749 -0.110 3.277 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.635 0.497 2.068 1.00 0.00 H new ATOM 0 HG LEU A 15 6.486 -1.612 0.699 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.882 -3.533 2.192 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.159 -2.302 2.345 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.896 -2.435 3.592 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.582 -2.881 1.619 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.505 -1.756 2.996 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.168 -1.171 1.350 1.00 0.00 H new ATOM 275 N TRP A 16 8.358 -0.838 -0.349 1.00 0.00 N ATOM 276 CA TRP A 16 9.209 -1.788 -1.055 1.00 0.00 C ATOM 277 C TRP A 16 10.569 -1.156 -1.310 1.00 0.00 C ATOM 278 O TRP A 16 11.591 -1.839 -1.365 1.00 0.00 O ATOM 279 CB TRP A 16 8.567 -2.198 -2.382 1.00 0.00 C ATOM 280 CG TRP A 16 8.323 -3.672 -2.505 1.00 0.00 C ATOM 281 CD1 TRP A 16 8.814 -4.505 -3.469 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.524 -4.488 -1.640 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.372 -5.788 -3.255 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.578 -5.803 -2.139 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.769 -4.235 -0.491 1.00 0.00 C ATOM 286 CZ2 TRP A 16 6.905 -6.860 -1.529 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.103 -5.284 0.113 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.175 -6.582 -0.406 1.00 0.00 C ATOM 0 H TRP A 16 7.533 -0.540 -0.870 1.00 0.00 H new ATOM 0 HA TRP A 16 9.331 -2.680 -0.440 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.619 -1.671 -2.495 1.00 0.00 H new ATOM 0 HB3 TRP A 16 9.210 -1.876 -3.201 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.456 -4.200 -4.282 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.598 -6.597 -3.833 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.707 -3.237 -0.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.958 -7.862 -1.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.517 -5.099 1.001 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.643 -7.380 0.090 1.00 0.00 H new ATOM 299 N TYR A 17 10.561 0.166 -1.452 1.00 0.00 N ATOM 300 CA TYR A 17 11.778 0.927 -1.688 1.00 0.00 C ATOM 301 C TYR A 17 12.573 1.059 -0.390 1.00 0.00 C ATOM 302 O TYR A 17 13.798 1.183 -0.406 1.00 0.00 O ATOM 303 CB TYR A 17 11.422 2.309 -2.257 1.00 0.00 C ATOM 304 CG TYR A 17 12.281 3.443 -1.734 1.00 0.00 C ATOM 305 CD1 TYR A 17 13.542 3.686 -2.263 1.00 0.00 C ATOM 306 CD2 TYR A 17 11.828 4.269 -0.713 1.00 0.00 C ATOM 307 CE1 TYR A 17 14.328 4.719 -1.788 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.607 5.304 -0.233 1.00 0.00 C ATOM 309 CZ TYR A 17 13.856 5.525 -0.774 1.00 0.00 C ATOM 310 OH TYR A 17 14.635 6.554 -0.297 1.00 0.00 O ATOM 0 H TYR A 17 9.715 0.735 -1.407 1.00 0.00 H new ATOM 0 HA TYR A 17 12.399 0.403 -2.415 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.509 2.275 -3.343 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.378 2.525 -2.028 1.00 0.00 H new ATOM 0 HD1 TYR A 17 13.914 3.058 -3.058 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.850 4.099 -0.287 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.307 4.894 -2.209 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.240 5.937 0.562 1.00 0.00 H new ATOM 0 HH TYR A 17 14.154 7.025 0.415 1.00 0.00 H new ATOM 320 N ILE A 18 11.859 1.025 0.731 1.00 0.00 N ATOM 321 CA ILE A 18 12.481 1.135 2.045 1.00 0.00 C ATOM 322 C ILE A 18 13.046 -0.208 2.495 1.00 0.00 C ATOM 323 O ILE A 18 14.261 -0.385 2.581 1.00 0.00 O ATOM 324 CB ILE A 18 11.474 1.636 3.099 1.00 0.00 C ATOM 325 CG1 ILE A 18 10.741 2.878 2.587 1.00 0.00 C ATOM 326 CG2 ILE A 18 12.182 1.937 4.413 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.434 3.146 3.301 1.00 0.00 C ATOM 0 H ILE A 18 10.845 0.922 0.755 1.00 0.00 H new ATOM 0 HA ILE A 18 13.293 1.857 1.956 1.00 0.00 H new ATOM 0 HB ILE A 18 10.740 0.850 3.277 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.391 3.746 2.699 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.546 2.761 1.521 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.456 2.290 5.145 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.661 1.031 4.784 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.937 2.706 4.252 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.970 4.041 2.886 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.766 2.295 3.168 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.624 3.295 4.364 1.00 0.00 H new