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= -0.063 X(o=-0.063,f=-0.27) USER MOD Single : A 12 THR OG1 : rot 54:sc= 0.265 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 3.157 -0.669 1.687 1.00 0.00 N ATOM 128 CA TRP A 8 1.978 0.157 1.916 1.00 0.00 C ATOM 129 C TRP A 8 1.425 0.682 0.594 1.00 0.00 C ATOM 130 O TRP A 8 0.235 0.971 0.477 1.00 0.00 O ATOM 131 CB TRP A 8 2.320 1.319 2.859 1.00 0.00 C ATOM 132 CG TRP A 8 2.517 2.631 2.162 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.691 3.144 1.698 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.506 3.594 1.850 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.473 4.372 1.119 1.00 0.00 N ATOM 136 CE2 TRP A 8 2.138 4.669 1.200 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.128 3.648 2.058 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.435 5.787 0.757 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.569 4.755 1.619 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.085 5.813 0.975 1.00 0.00 C ATOM 0 HA TRP A 8 1.209 -0.457 2.386 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.521 1.425 3.593 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.228 1.072 3.410 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.652 2.657 1.774 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.188 4.965 0.698 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.385 2.837 2.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.938 6.603 0.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.636 4.807 1.775 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.488 6.666 0.644 1.00 0.00 H new ATOM 151 N PHE A 9 2.303 0.801 -0.396 1.00 0.00 N ATOM 152 CA PHE A 9 1.913 1.290 -1.712 1.00 0.00 C ATOM 153 C PHE A 9 0.872 0.374 -2.343 1.00 0.00 C ATOM 154 O PHE A 9 0.054 0.812 -3.152 1.00 0.00 O ATOM 155 CB PHE A 9 3.141 1.390 -2.616 1.00 0.00 C ATOM 156 CG PHE A 9 3.143 2.603 -3.501 1.00 0.00 C ATOM 157 CD1 PHE A 9 3.679 3.800 -3.055 1.00 0.00 C ATOM 158 CD2 PHE A 9 2.611 2.545 -4.779 1.00 0.00 C ATOM 159 CE1 PHE A 9 3.685 4.918 -3.867 1.00 0.00 C ATOM 160 CE2 PHE A 9 2.614 3.660 -5.596 1.00 0.00 C ATOM 161 CZ PHE A 9 3.152 4.848 -5.140 1.00 0.00 C ATOM 0 H PHE A 9 3.292 0.565 -0.311 1.00 0.00 H new ATOM 0 HA PHE A 9 1.472 2.280 -1.595 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.037 1.402 -1.996 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.196 0.497 -3.239 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.097 3.860 -2.061 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.189 1.619 -5.141 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.106 5.845 -3.507 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.196 3.603 -6.590 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.156 5.720 -5.777 1.00 0.00 H new ATOM 171 N ASN A 10 0.908 -0.899 -1.965 1.00 0.00 N ATOM 172 CA ASN A 10 -0.033 -1.878 -2.491 1.00 0.00 C ATOM 173 C ASN A 10 -1.290 -1.936 -1.632 1.00 0.00 C ATOM 174 O ASN A 10 -2.299 -2.516 -2.029 1.00 0.00 O ATOM 175 CB ASN A 10 0.618 -3.261 -2.561 1.00 0.00 C ATOM 176 CG ASN A 10 0.889 -3.843 -1.187 1.00 0.00 C ATOM 177 OD1 ASN A 10 1.892 -3.521 -0.551 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.007 -4.704 -0.721 1.00 0.00 N ATOM 0 H ASN A 10 1.579 -1.276 -1.296 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.315 -1.569 -3.498 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.031 -3.937 -3.117 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.555 -3.191 -3.114 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.122 -5.127 0.198 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.825 -4.943 -1.282 1.00 0.00 H new ATOM 185 N ILE A 11 -1.219 -1.326 -0.454 1.00 0.00 N ATOM 186 CA ILE A 11 -2.352 -1.303 0.464 1.00 0.00 C ATOM 187 C ILE A 11 -3.402 -0.299 0.009 1.00 0.00 C ATOM 188 O ILE A 11 -4.598 -0.506 0.204 1.00 0.00 O ATOM 189 CB ILE A 11 -1.914 -0.961 1.903 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.764 -1.875 2.336 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.094 -1.089 2.858 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.343 -1.687 3.779 1.00 0.00 C ATOM 0 H ILE A 11 -0.389 -0.841 -0.112 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.782 -2.305 0.459 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.562 0.070 1.930 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.061 -2.913 2.186 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.095 -1.693 1.690 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.771 -0.845 3.870 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.884 -0.403 2.554 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.472 -2.111 2.834 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.475 -2.369 4.011 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.013 -0.659 3.931 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.188 -1.898 4.435 1.00 0.00 H new ATOM 204 N THR A 12 -2.948 0.788 -0.607 1.00 0.00 N ATOM 205 CA THR A 12 -3.852 1.823 -1.097 1.00 0.00 C ATOM 206 C THR A 12 -4.747 1.290 -2.212 1.00 0.00 C ATOM 207 O THR A 12 -5.607 2.006 -2.723 1.00 0.00 O ATOM 208 CB THR A 12 -3.073 3.043 -1.621 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.714 2.679 -1.892 1.00 0.00 O ATOM 210 CG2 THR A 12 -3.107 4.180 -0.611 1.00 0.00 C ATOM 0 H THR A 12 -1.960 0.975 -0.779 1.00 0.00 H new ATOM 0 HA THR A 12 -4.471 2.129 -0.253 1.00 0.00 H new ATOM 0 HB THR A 12 -3.548 3.381 -2.542 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.696 1.904 -2.491 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.550 5.031 -1.003 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.141 4.475 -0.430 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.655 3.850 0.324 1.00 0.00 H new ATOM 218 N ASN A 13 -4.536 0.032 -2.587 1.00 0.00 N ATOM 219 CA ASN A 13 -5.323 -0.593 -3.643 1.00 0.00 C ATOM 220 C ASN A 13 -6.556 -1.292 -3.075 1.00 0.00 C ATOM 221 O ASN A 13 -7.671 -1.076 -3.551 1.00 0.00 O ATOM 222 CB ASN A 13 -4.466 -1.593 -4.422 1.00 0.00 C ATOM 223 CG ASN A 13 -3.972 -1.027 -5.739 1.00 0.00 C ATOM 224 OD1 ASN A 13 -4.237 -1.582 -6.805 1.00 0.00 O ATOM 225 ND2 ASN A 13 -3.248 0.084 -5.670 1.00 0.00 N ATOM 0 H ASN A 13 -3.827 -0.574 -2.175 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.660 0.193 -4.319 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.611 -1.887 -3.813 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.048 -2.495 -4.612 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -2.887 0.511 -6.523 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.053 0.510 -4.764 1.00 0.00 H new ATOM 232 N TRP A 14 -6.357 -2.130 -2.058 1.00 0.00 N ATOM 233 CA TRP A 14 -7.471 -2.848 -1.442 1.00 0.00 C ATOM 234 C TRP A 14 -8.086 -2.036 -0.309 1.00 0.00 C ATOM 235 O TRP A 14 -9.308 -1.990 -0.167 1.00 0.00 O ATOM 236 CB TRP A 14 -7.041 -4.227 -0.928 1.00 0.00 C ATOM 237 CG TRP A 14 -5.666 -4.268 -0.334 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.483 -4.249 -1.009 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.334 -4.358 1.057 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.434 -4.310 -0.127 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.929 -4.380 1.148 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.086 -4.417 2.233 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.264 -4.460 2.369 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.424 -4.497 3.444 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.025 -4.518 3.504 1.00 0.00 C ATOM 0 H TRP A 14 -5.444 -2.327 -1.647 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.224 -2.995 -2.216 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.757 -4.560 -0.177 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.088 -4.939 -1.752 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.385 -4.194 -2.083 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.446 -4.304 -0.380 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.165 -4.400 2.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.185 -4.476 2.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.995 -4.544 4.359 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.537 -4.581 4.466 1.00 0.00 H new ATOM 256 N LEU A 15 -7.242 -1.390 0.492 1.00 0.00 N ATOM 257 CA LEU A 15 -7.730 -0.576 1.600 1.00 0.00 C ATOM 258 C LEU A 15 -8.690 0.487 1.075 1.00 0.00 C ATOM 259 O LEU A 15 -9.692 0.806 1.714 1.00 0.00 O ATOM 260 CB LEU A 15 -6.560 0.066 2.363 1.00 0.00 C ATOM 261 CG LEU A 15 -6.254 1.524 2.015 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.122 2.466 2.835 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.782 1.831 2.242 1.00 0.00 C ATOM 0 H LEU A 15 -6.227 -1.414 0.396 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.267 -1.217 2.299 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.771 0.004 3.431 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.664 -0.527 2.180 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.481 1.676 0.960 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.888 3.498 2.572 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.173 2.267 2.626 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.928 2.309 3.896 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.584 2.873 1.989 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.531 1.658 3.289 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.174 1.183 1.611 1.00 0.00 H new ATOM 275 N TRP A 16 -8.379 1.019 -0.106 1.00 0.00 N ATOM 276 CA TRP A 16 -9.218 2.031 -0.734 1.00 0.00 C ATOM 277 C TRP A 16 -10.570 1.432 -1.096 1.00 0.00 C ATOM 278 O TRP A 16 -11.599 2.105 -1.047 1.00 0.00 O ATOM 279 CB TRP A 16 -8.538 2.578 -1.991 1.00 0.00 C ATOM 280 CG TRP A 16 -8.435 4.072 -2.014 1.00 0.00 C ATOM 281 CD1 TRP A 16 -9.051 4.921 -2.886 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.665 4.893 -1.128 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.715 6.222 -2.595 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.865 6.230 -1.520 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.828 4.627 -0.041 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -7.258 7.297 -0.863 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.225 5.687 0.610 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.443 7.008 0.198 1.00 0.00 C ATOM 0 H TRP A 16 -7.551 0.764 -0.645 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.366 2.850 -0.030 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.538 2.152 -2.068 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -9.094 2.247 -2.868 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.707 4.616 -3.688 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -9.044 7.046 -3.097 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.655 3.612 0.285 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.424 8.316 -1.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.575 5.493 1.450 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.958 7.815 0.728 1.00 0.00 H new ATOM 299 N TYR A 17 -10.550 0.152 -1.451 1.00 0.00 N ATOM 300 CA TYR A 17 -11.762 -0.567 -1.815 1.00 0.00 C ATOM 301 C TYR A 17 -12.599 -0.852 -0.569 1.00 0.00 C ATOM 302 O TYR A 17 -13.817 -1.019 -0.647 1.00 0.00 O ATOM 303 CB TYR A 17 -11.392 -1.868 -2.548 1.00 0.00 C ATOM 304 CG TYR A 17 -12.145 -3.096 -2.082 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.367 -3.442 -2.646 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.629 -3.912 -1.082 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.054 -4.565 -2.225 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.310 -5.036 -0.657 1.00 0.00 C ATOM 309 CZ TYR A 17 -13.521 -5.358 -1.232 1.00 0.00 C ATOM 310 OH TYR A 17 -14.201 -6.478 -0.812 1.00 0.00 O ATOM 0 H TYR A 17 -9.700 -0.411 -1.494 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.361 0.047 -2.487 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.572 -1.731 -3.614 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.324 -2.046 -2.426 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.787 -2.824 -3.426 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.680 -3.663 -0.630 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.004 -4.820 -2.672 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -11.896 -5.659 0.122 1.00 0.00 H new ATOM 0 HH TYR A 17 -13.689 -6.927 -0.107 1.00 0.00 H new ATOM 320 N ILE A 18 -11.931 -0.896 0.581 1.00 0.00 N ATOM 321 CA ILE A 18 -12.599 -1.151 1.852 1.00 0.00 C ATOM 322 C ILE A 18 -13.333 0.093 2.343 1.00 0.00 C ATOM 323 O ILE A 18 -14.416 0.001 2.922 1.00 0.00 O ATOM 324 CB ILE A 18 -11.594 -1.600 2.932 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.829 -2.840 2.463 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.311 -1.879 4.246 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.563 -3.102 3.249 1.00 0.00 C ATOM 0 H ILE A 18 -10.923 -0.758 0.657 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.319 -1.951 1.680 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.879 -0.794 3.097 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.481 -3.710 2.540 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.575 -2.724 1.409 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.586 -2.195 4.996 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.814 -0.973 4.586 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.047 -2.669 4.098 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.073 -3.995 2.862 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.891 -2.249 3.152 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.811 -3.251 4.300 1.00 0.00 H new