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= -0.273 X(o=-0.27,f=-0.043) USER MOD Single : A 12 THR OG1 : rot 55:sc= 0.571 USER MOD Single : A 13 ASN : amide:sc= -2.2 X(o=-2.2,f=-2.4!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 3.161 -0.630 2.426 1.00 0.00 N ATOM 128 CA TRP A 8 1.938 0.133 2.629 1.00 0.00 C ATOM 129 C TRP A 8 1.422 0.685 1.303 1.00 0.00 C ATOM 130 O TRP A 8 0.225 0.927 1.145 1.00 0.00 O ATOM 131 CB TRP A 8 2.183 1.266 3.634 1.00 0.00 C ATOM 132 CG TRP A 8 2.365 2.611 3.002 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.540 3.180 2.611 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.337 3.552 2.689 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.305 4.424 2.074 1.00 0.00 N ATOM 136 CE2 TRP A 8 1.957 4.674 2.111 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.050 3.551 2.842 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.233 5.786 1.686 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.768 4.652 2.422 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.126 5.758 1.849 1.00 0.00 C ATOM 0 HA TRP A 8 1.175 -0.531 3.036 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.342 1.312 4.326 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.069 1.030 4.223 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.513 2.721 2.709 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.016 5.057 1.708 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.553 2.703 3.282 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.726 6.639 1.244 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.842 4.661 2.537 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.715 6.605 1.530 1.00 0.00 H new ATOM 151 N PHE A 9 2.333 0.878 0.354 1.00 0.00 N ATOM 152 CA PHE A 9 1.970 1.396 -0.959 1.00 0.00 C ATOM 153 C PHE A 9 0.983 0.464 -1.649 1.00 0.00 C ATOM 154 O PHE A 9 0.174 0.896 -2.471 1.00 0.00 O ATOM 155 CB PHE A 9 3.218 1.568 -1.825 1.00 0.00 C ATOM 156 CG PHE A 9 3.089 2.645 -2.866 1.00 0.00 C ATOM 157 CD1 PHE A 9 3.150 3.982 -2.507 1.00 0.00 C ATOM 158 CD2 PHE A 9 2.909 2.320 -4.201 1.00 0.00 C ATOM 159 CE1 PHE A 9 3.034 4.975 -3.461 1.00 0.00 C ATOM 160 CE2 PHE A 9 2.793 3.309 -5.159 1.00 0.00 C ATOM 161 CZ PHE A 9 2.855 4.638 -4.789 1.00 0.00 C ATOM 0 H PHE A 9 3.327 0.683 0.471 1.00 0.00 H new ATOM 0 HA PHE A 9 1.496 2.368 -0.824 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.067 1.797 -1.181 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.439 0.622 -2.319 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.290 4.251 -1.470 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.859 1.282 -4.496 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.083 6.014 -3.169 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.654 3.043 -6.196 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.764 5.412 -5.536 1.00 0.00 H new ATOM 171 N ASN A 10 1.051 -0.818 -1.303 1.00 0.00 N ATOM 172 CA ASN A 10 0.158 -1.811 -1.885 1.00 0.00 C ATOM 173 C ASN A 10 -1.153 -1.866 -1.114 1.00 0.00 C ATOM 174 O ASN A 10 -2.150 -2.400 -1.600 1.00 0.00 O ATOM 175 CB ASN A 10 0.827 -3.190 -1.903 1.00 0.00 C ATOM 176 CG ASN A 10 0.352 -4.087 -0.776 1.00 0.00 C ATOM 177 OD1 ASN A 10 -0.267 -5.125 -1.012 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.640 -3.690 0.457 1.00 0.00 N ATOM 0 H ASN A 10 1.714 -1.192 -0.624 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.058 -1.519 -2.913 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.624 -3.675 -2.858 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.908 -3.066 -1.832 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.346 -4.252 1.256 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.155 -2.822 0.606 1.00 0.00 H new ATOM 185 N ILE A 11 -1.142 -1.302 0.087 1.00 0.00 N ATOM 186 CA ILE A 11 -2.329 -1.274 0.933 1.00 0.00 C ATOM 187 C ILE A 11 -3.354 -0.286 0.392 1.00 0.00 C ATOM 188 O ILE A 11 -4.559 -0.484 0.538 1.00 0.00 O ATOM 189 CB ILE A 11 -1.984 -0.898 2.387 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.894 -1.829 2.930 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.232 -0.957 3.260 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.557 -1.591 4.388 1.00 0.00 C ATOM 0 H ILE A 11 -0.322 -0.856 0.498 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.749 -2.280 0.924 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.604 0.123 2.406 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.217 -2.863 2.805 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.009 -1.703 2.333 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.973 -0.689 4.284 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.976 -0.257 2.879 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.641 -1.967 3.242 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.222 -2.287 4.700 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.203 -0.568 4.517 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.447 -1.746 4.997 1.00 0.00 H new ATOM 204 N THR A 12 -2.866 0.775 -0.243 1.00 0.00 N ATOM 205 CA THR A 12 -3.738 1.792 -0.816 1.00 0.00 C ATOM 206 C THR A 12 -4.459 1.256 -2.048 1.00 0.00 C ATOM 207 O THR A 12 -5.210 1.977 -2.705 1.00 0.00 O ATOM 208 CB THR A 12 -2.946 3.053 -1.210 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.553 2.739 -1.333 1.00 0.00 O ATOM 210 CG2 THR A 12 -3.133 4.154 -0.176 1.00 0.00 C ATOM 0 H THR A 12 -1.870 0.952 -0.373 1.00 0.00 H new ATOM 0 HA THR A 12 -4.468 2.055 -0.051 1.00 0.00 H new ATOM 0 HB THR A 12 -3.324 3.408 -2.169 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.439 1.997 -1.963 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.565 5.035 -0.475 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.190 4.411 -0.105 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.779 3.806 0.794 1.00 0.00 H new ATOM 218 N ASN A 13 -4.221 -0.017 -2.356 1.00 0.00 N ATOM 219 CA ASN A 13 -4.841 -0.657 -3.509 1.00 0.00 C ATOM 220 C ASN A 13 -6.133 -1.370 -3.117 1.00 0.00 C ATOM 221 O ASN A 13 -7.155 -1.227 -3.788 1.00 0.00 O ATOM 222 CB ASN A 13 -3.867 -1.650 -4.146 1.00 0.00 C ATOM 223 CG ASN A 13 -2.562 -0.998 -4.566 1.00 0.00 C ATOM 224 OD1 ASN A 13 -1.506 -1.629 -4.548 1.00 0.00 O ATOM 225 ND2 ASN A 13 -2.628 0.273 -4.949 1.00 0.00 N ATOM 0 H ASN A 13 -3.601 -0.625 -1.820 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.089 0.119 -4.233 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.657 -2.452 -3.439 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.337 -2.107 -5.016 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.782 0.762 -5.243 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.524 0.760 -4.949 1.00 0.00 H new ATOM 232 N TRP A 14 -6.085 -2.137 -2.029 1.00 0.00 N ATOM 233 CA TRP A 14 -7.264 -2.863 -1.565 1.00 0.00 C ATOM 234 C TRP A 14 -8.050 -2.043 -0.549 1.00 0.00 C ATOM 235 O TRP A 14 -9.280 -2.056 -0.554 1.00 0.00 O ATOM 236 CB TRP A 14 -6.888 -4.226 -0.967 1.00 0.00 C ATOM 237 CG TRP A 14 -5.572 -4.248 -0.248 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.330 -4.249 -0.812 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.368 -4.294 1.169 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.368 -4.283 0.163 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.978 -4.313 1.389 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.223 -4.318 2.273 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.426 -4.356 2.667 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.675 -4.361 3.541 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.288 -4.379 3.729 1.00 0.00 C ATOM 0 H TRP A 14 -5.251 -2.271 -1.458 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.897 -3.037 -2.436 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.671 -4.533 -0.274 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.863 -4.965 -1.768 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.133 -4.226 -1.874 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.361 -4.286 0.002 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.294 -4.303 2.138 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.356 -4.371 2.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.328 -4.381 4.401 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.890 -4.412 4.733 1.00 0.00 H new ATOM 256 N LEU A 15 -7.341 -1.321 0.317 1.00 0.00 N ATOM 257 CA LEU A 15 -8.000 -0.493 1.319 1.00 0.00 C ATOM 258 C LEU A 15 -8.869 0.556 0.635 1.00 0.00 C ATOM 259 O LEU A 15 -9.944 0.905 1.125 1.00 0.00 O ATOM 260 CB LEU A 15 -6.969 0.164 2.250 1.00 0.00 C ATOM 261 CG LEU A 15 -6.579 1.603 1.907 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.559 2.586 2.529 1.00 0.00 C ATOM 263 CD2 LEU A 15 -5.162 1.896 2.377 1.00 0.00 C ATOM 0 H LEU A 15 -6.322 -1.294 0.344 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.640 -1.127 1.933 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.363 0.148 3.266 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.066 -0.447 2.249 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.616 1.720 0.824 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.265 3.604 2.274 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.561 2.391 2.147 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.554 2.468 3.613 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.900 2.924 2.125 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.101 1.760 3.457 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.468 1.214 1.886 1.00 0.00 H new ATOM 275 N TRP A 16 -8.403 1.040 -0.514 1.00 0.00 N ATOM 276 CA TRP A 16 -9.145 2.031 -1.283 1.00 0.00 C ATOM 277 C TRP A 16 -10.423 1.405 -1.820 1.00 0.00 C ATOM 278 O TRP A 16 -11.421 2.089 -2.052 1.00 0.00 O ATOM 279 CB TRP A 16 -8.292 2.555 -2.440 1.00 0.00 C ATOM 280 CG TRP A 16 -8.168 4.048 -2.466 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.610 4.889 -3.445 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.558 4.876 -1.469 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.313 6.190 -3.119 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.668 6.208 -1.911 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.932 4.621 -0.246 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -7.173 7.280 -1.173 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.441 5.686 0.485 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.564 7.001 0.020 1.00 0.00 C ATOM 0 H TRP A 16 -7.515 0.761 -0.931 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.398 2.868 -0.633 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.296 2.117 -2.373 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -8.726 2.218 -3.382 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.119 4.577 -4.345 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.536 7.009 -3.684 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.834 3.610 0.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.266 8.295 -1.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.954 5.501 1.431 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -6.170 7.812 0.615 1.00 0.00 H new ATOM 299 N TYR A 17 -10.378 0.090 -2.001 1.00 0.00 N ATOM 300 CA TYR A 17 -11.518 -0.665 -2.496 1.00 0.00 C ATOM 301 C TYR A 17 -12.481 -0.968 -1.350 1.00 0.00 C ATOM 302 O TYR A 17 -13.679 -1.162 -1.562 1.00 0.00 O ATOM 303 CB TYR A 17 -11.029 -1.962 -3.161 1.00 0.00 C ATOM 304 CG TYR A 17 -11.837 -3.195 -2.813 1.00 0.00 C ATOM 305 CD1 TYR A 17 -12.990 -3.514 -3.519 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.443 -4.040 -1.783 1.00 0.00 C ATOM 307 CE1 TYR A 17 -13.729 -4.638 -3.206 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.176 -5.167 -1.465 1.00 0.00 C ATOM 309 CZ TYR A 17 -13.318 -5.462 -2.179 1.00 0.00 C ATOM 310 OH TYR A 17 -14.052 -6.583 -1.866 1.00 0.00 O ATOM 0 H TYR A 17 -9.553 -0.479 -1.809 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.051 -0.074 -3.240 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.044 -1.828 -4.243 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -9.991 -2.132 -2.875 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.314 -2.873 -4.326 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.549 -3.812 -1.222 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -14.625 -4.871 -3.763 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -11.856 -5.814 -0.661 1.00 0.00 H new ATOM 0 HH TYR A 17 -13.626 -7.055 -1.120 1.00 0.00 H new ATOM 320 N ILE A 18 -11.942 -1.000 -0.134 1.00 0.00 N ATOM 321 CA ILE A 18 -12.740 -1.273 1.055 1.00 0.00 C ATOM 322 C ILE A 18 -13.616 -0.077 1.412 1.00 0.00 C ATOM 323 O ILE A 18 -14.841 -0.185 1.467 1.00 0.00 O ATOM 324 CB ILE A 18 -11.847 -1.620 2.264 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.960 -2.826 1.946 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.703 -1.897 3.492 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.811 -3.007 2.915 1.00 0.00 C ATOM 0 H ILE A 18 -10.952 -0.839 0.053 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.373 -2.129 0.823 1.00 0.00 H new ATOM 0 HB ILE A 18 -11.203 -0.766 2.476 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.572 -3.728 1.950 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.560 -2.716 0.938 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -12.059 -2.140 4.337 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -13.295 -1.013 3.730 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.369 -2.736 3.290 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.226 -3.881 2.627 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.175 -2.122 2.895 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -10.203 -3.149 3.922 1.00 0.00 H new