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= -0.475 X(o=-0.48,f=-0.16) USER MOD Single : A 12 THR OG1 : rot 63:sc= 0.228 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 -3.085 0.654 1.208 1.00 0.00 N ATOM 128 CA TRP A 8 -1.846 -0.096 1.376 1.00 0.00 C ATOM 129 C TRP A 8 -1.290 -0.538 0.025 1.00 0.00 C ATOM 130 O TRP A 8 -0.093 -0.787 -0.113 1.00 0.00 O ATOM 131 CB TRP A 8 -2.081 -1.303 2.291 1.00 0.00 C ATOM 132 CG TRP A 8 -2.268 -2.596 1.558 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.446 -3.137 1.140 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.242 -3.505 1.159 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.214 -4.335 0.505 1.00 0.00 N ATOM 136 CE2 TRP A 8 -1.867 -4.582 0.505 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.145 -3.511 1.293 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.147 -5.655 -0.014 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.859 -4.572 0.779 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.213 -5.633 0.131 1.00 0.00 C ATOM 0 HA TRP A 8 -1.107 0.555 1.843 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.234 -1.401 2.970 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.962 -1.115 2.905 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.419 -2.691 1.286 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.928 -4.940 0.100 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.652 -2.698 1.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.644 -6.474 -0.512 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.934 -4.586 0.877 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.800 -6.450 -0.262 1.00 0.00 H new ATOM 151 N PHE A 9 -2.168 -0.627 -0.968 1.00 0.00 N ATOM 152 CA PHE A 9 -1.767 -1.033 -2.309 1.00 0.00 C ATOM 153 C PHE A 9 -0.759 -0.047 -2.887 1.00 0.00 C ATOM 154 O PHE A 9 0.044 -0.399 -3.751 1.00 0.00 O ATOM 155 CB PHE A 9 -2.991 -1.124 -3.218 1.00 0.00 C ATOM 156 CG PHE A 9 -3.031 -2.366 -4.061 1.00 0.00 C ATOM 157 CD1 PHE A 9 -3.518 -3.554 -3.542 1.00 0.00 C ATOM 158 CD2 PHE A 9 -2.585 -2.343 -5.373 1.00 0.00 C ATOM 159 CE1 PHE A 9 -3.559 -4.698 -4.316 1.00 0.00 C ATOM 160 CE2 PHE A 9 -2.624 -3.484 -6.152 1.00 0.00 C ATOM 161 CZ PHE A 9 -3.112 -4.663 -5.622 1.00 0.00 C ATOM 0 H PHE A 9 -3.163 -0.423 -0.869 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.297 -2.014 -2.247 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.891 -1.084 -2.604 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.012 -0.252 -3.872 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.870 -3.587 -2.521 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.203 -1.424 -5.791 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.940 -5.619 -3.900 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.274 -3.454 -7.173 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.144 -5.556 -6.228 1.00 0.00 H new ATOM 171 N ASN A 10 -0.807 1.188 -2.399 1.00 0.00 N ATOM 172 CA ASN A 10 0.104 2.227 -2.860 1.00 0.00 C ATOM 173 C ASN A 10 1.336 2.296 -1.966 1.00 0.00 C ATOM 174 O ASN A 10 2.309 2.980 -2.283 1.00 0.00 O ATOM 175 CB ASN A 10 -0.601 3.584 -2.883 1.00 0.00 C ATOM 176 CG ASN A 10 -1.163 3.968 -1.528 1.00 0.00 C ATOM 177 OD1 ASN A 10 -2.353 3.795 -1.266 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.308 4.493 -0.658 1.00 0.00 N ATOM 0 H ASN A 10 -1.468 1.493 -1.684 1.00 0.00 H new ATOM 0 HA ASN A 10 0.421 1.977 -3.873 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.102 4.350 -3.212 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.409 3.558 -3.614 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.630 4.770 0.269 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.671 4.619 -0.917 1.00 0.00 H new ATOM 185 N ILE A 11 1.286 1.578 -0.849 1.00 0.00 N ATOM 186 CA ILE A 11 2.397 1.551 0.093 1.00 0.00 C ATOM 187 C ILE A 11 3.466 0.562 -0.353 1.00 0.00 C ATOM 188 O ILE A 11 4.646 0.742 -0.066 1.00 0.00 O ATOM 189 CB ILE A 11 1.928 1.183 1.516 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.755 2.073 1.934 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.080 1.314 2.504 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.292 1.844 3.358 1.00 0.00 C ATOM 0 H ILE A 11 0.487 1.007 -0.574 1.00 0.00 H new ATOM 0 HA ILE A 11 2.819 2.556 0.113 1.00 0.00 H new ATOM 0 HB ILE A 11 1.592 0.146 1.517 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.045 3.118 1.819 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.081 1.898 1.257 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.734 1.051 3.504 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.888 0.643 2.212 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.444 2.342 2.505 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.541 2.510 3.581 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.030 0.809 3.474 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.113 2.048 4.045 1.00 0.00 H new ATOM 204 N THR A 12 3.048 -0.481 -1.062 1.00 0.00 N ATOM 205 CA THR A 12 3.977 -1.494 -1.551 1.00 0.00 C ATOM 206 C THR A 12 4.961 -0.903 -2.557 1.00 0.00 C ATOM 207 O THR A 12 5.882 -1.582 -3.010 1.00 0.00 O ATOM 208 CB THR A 12 3.231 -2.669 -2.211 1.00 0.00 C ATOM 209 OG1 THR A 12 1.847 -2.340 -2.379 1.00 0.00 O ATOM 210 CG2 THR A 12 3.358 -3.931 -1.371 1.00 0.00 C ATOM 0 H THR A 12 2.073 -0.647 -1.311 1.00 0.00 H new ATOM 0 HA THR A 12 4.526 -1.861 -0.684 1.00 0.00 H new ATOM 0 HB THR A 12 3.681 -2.853 -3.186 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.763 -1.580 -2.992 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.823 -4.747 -1.857 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.410 -4.196 -1.270 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.931 -3.755 -0.383 1.00 0.00 H new ATOM 218 N ASN A 13 4.757 0.364 -2.904 1.00 0.00 N ATOM 219 CA ASN A 13 5.624 1.046 -3.860 1.00 0.00 C ATOM 220 C ASN A 13 6.841 1.660 -3.171 1.00 0.00 C ATOM 221 O ASN A 13 7.966 1.532 -3.654 1.00 0.00 O ATOM 222 CB ASN A 13 4.844 2.135 -4.599 1.00 0.00 C ATOM 223 CG ASN A 13 4.118 1.603 -5.819 1.00 0.00 C ATOM 224 OD1 ASN A 13 4.600 1.726 -6.945 1.00 0.00 O ATOM 225 ND2 ASN A 13 2.950 1.009 -5.601 1.00 0.00 N ATOM 0 H ASN A 13 3.999 0.940 -2.538 1.00 0.00 H new ATOM 0 HA ASN A 13 5.977 0.303 -4.576 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.122 2.585 -3.918 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.530 2.925 -4.904 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.415 0.633 -6.384 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.588 0.929 -4.651 1.00 0.00 H new ATOM 232 N TRP A 14 6.613 2.330 -2.043 1.00 0.00 N ATOM 233 CA TRP A 14 7.701 2.963 -1.302 1.00 0.00 C ATOM 234 C TRP A 14 8.171 2.081 -0.153 1.00 0.00 C ATOM 235 O TRP A 14 9.370 1.981 0.107 1.00 0.00 O ATOM 236 CB TRP A 14 7.287 4.339 -0.769 1.00 0.00 C ATOM 237 CG TRP A 14 5.866 4.412 -0.300 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.746 4.404 -1.079 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.412 4.520 1.053 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.625 4.494 -0.295 1.00 0.00 N ATOM 241 CE2 TRP A 14 4.007 4.569 1.019 1.00 0.00 C ATOM 242 CE3 TRP A 14 6.058 4.578 2.291 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.237 4.675 2.174 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.293 4.683 3.438 1.00 0.00 C ATOM 245 CH2 TRP A 14 3.895 4.730 3.372 1.00 0.00 C ATOM 0 H TRP A 14 5.690 2.448 -1.624 1.00 0.00 H new ATOM 0 HA TRP A 14 8.528 3.097 -1.999 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.945 4.610 0.057 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.438 5.081 -1.553 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.743 4.337 -2.157 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.663 4.504 -0.634 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.136 4.541 2.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.159 4.712 2.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.781 4.730 4.400 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.325 4.811 4.286 1.00 0.00 H new ATOM 256 N LEU A 15 7.229 1.435 0.527 1.00 0.00 N ATOM 257 CA LEU A 15 7.572 0.556 1.636 1.00 0.00 C ATOM 258 C LEU A 15 8.553 -0.508 1.158 1.00 0.00 C ATOM 259 O LEU A 15 9.431 -0.938 1.905 1.00 0.00 O ATOM 260 CB LEU A 15 6.311 -0.083 2.238 1.00 0.00 C ATOM 261 CG LEU A 15 6.004 -1.511 1.787 1.00 0.00 C ATOM 262 CD1 LEU A 15 6.768 -2.517 2.634 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.508 -1.782 1.861 1.00 0.00 C ATOM 0 H LEU A 15 6.230 1.503 0.331 1.00 0.00 H new ATOM 0 HA LEU A 15 8.047 1.143 2.422 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.408 -0.079 3.324 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.456 0.547 1.992 1.00 0.00 H new ATOM 0 HG LEU A 15 6.326 -1.620 0.751 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.536 -3.527 2.297 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.839 -2.338 2.534 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.478 -2.407 3.679 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.307 -2.803 1.537 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.165 -1.653 2.888 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.979 -1.084 1.212 1.00 0.00 H new ATOM 275 N TRP A 16 8.410 -0.906 -0.105 1.00 0.00 N ATOM 276 CA TRP A 16 9.298 -1.895 -0.700 1.00 0.00 C ATOM 277 C TRP A 16 10.709 -1.330 -0.766 1.00 0.00 C ATOM 278 O TRP A 16 11.693 -2.041 -0.560 1.00 0.00 O ATOM 279 CB TRP A 16 8.815 -2.267 -2.104 1.00 0.00 C ATOM 280 CG TRP A 16 8.662 -3.743 -2.314 1.00 0.00 C ATOM 281 CD1 TRP A 16 9.297 -4.504 -3.252 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.818 -4.634 -1.576 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.902 -5.815 -3.141 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.994 -5.921 -2.119 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.931 -4.469 -0.508 1.00 0.00 C ATOM 286 CZ2 TRP A 16 7.317 -7.035 -1.630 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.259 -5.576 -0.024 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.456 -6.844 -0.584 1.00 0.00 C ATOM 0 H TRP A 16 7.687 -0.557 -0.734 1.00 0.00 H new ATOM 0 HA TRP A 16 9.296 -2.795 -0.085 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.858 -1.781 -2.291 1.00 0.00 H new ATOM 0 HB3 TRP A 16 9.520 -1.875 -2.837 1.00 0.00 H new ATOM 0 HD1 TRP A 16 10.006 -4.130 -3.976 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.231 -6.585 -3.724 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.774 -3.495 -0.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.466 -8.014 -2.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.570 -5.461 0.800 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.917 -7.689 -0.182 1.00 0.00 H new ATOM 299 N TYR A 17 10.788 -0.032 -1.039 1.00 0.00 N ATOM 300 CA TYR A 17 12.060 0.667 -1.118 1.00 0.00 C ATOM 301 C TYR A 17 12.715 0.713 0.262 1.00 0.00 C ATOM 302 O TYR A 17 13.937 0.797 0.384 1.00 0.00 O ATOM 303 CB TYR A 17 11.836 2.087 -1.663 1.00 0.00 C ATOM 304 CG TYR A 17 12.759 3.136 -1.078 1.00 0.00 C ATOM 305 CD1 TYR A 17 14.042 3.317 -1.578 1.00 0.00 C ATOM 306 CD2 TYR A 17 12.344 3.943 -0.025 1.00 0.00 C ATOM 307 CE1 TYR A 17 14.886 4.272 -1.045 1.00 0.00 C ATOM 308 CE2 TYR A 17 13.184 4.901 0.513 1.00 0.00 C ATOM 309 CZ TYR A 17 14.453 5.061 -0.001 1.00 0.00 C ATOM 310 OH TYR A 17 15.292 6.013 0.531 1.00 0.00 O ATOM 0 H TYR A 17 9.975 0.560 -1.210 1.00 0.00 H new ATOM 0 HA TYR A 17 12.727 0.135 -1.797 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.964 2.072 -2.745 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.804 2.379 -1.468 1.00 0.00 H new ATOM 0 HD1 TYR A 17 14.385 2.701 -2.396 1.00 0.00 H new ATOM 0 HD2 TYR A 17 11.350 3.820 0.379 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.881 4.400 -1.445 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.848 5.520 1.331 1.00 0.00 H new ATOM 0 HH TYR A 17 14.834 6.483 1.259 1.00 0.00 H new ATOM 320 N ILE A 18 11.881 0.654 1.297 1.00 0.00 N ATOM 321 CA ILE A 18 12.355 0.686 2.675 1.00 0.00 C ATOM 322 C ILE A 18 12.638 -0.721 3.193 1.00 0.00 C ATOM 323 O ILE A 18 13.454 -0.908 4.096 1.00 0.00 O ATOM 324 CB ILE A 18 11.325 1.365 3.601 1.00 0.00 C ATOM 325 CG1 ILE A 18 10.860 2.691 2.995 1.00 0.00 C ATOM 326 CG2 ILE A 18 11.917 1.590 4.984 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.421 3.035 3.316 1.00 0.00 C ATOM 0 H ILE A 18 10.868 0.583 1.205 1.00 0.00 H new ATOM 0 HA ILE A 18 13.280 1.263 2.681 1.00 0.00 H new ATOM 0 HB ILE A 18 10.462 0.707 3.701 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.505 3.492 3.357 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.981 2.648 1.913 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.176 2.070 5.623 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.204 0.632 5.417 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.796 2.230 4.904 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.163 3.987 2.853 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.765 2.254 2.930 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.297 3.111 4.396 1.00 0.00 H new