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 : amide:sc= -0.122 X(o=-0.12,f=0) USER MOD Single : A 12 THR OG1 : rot 45:sc= 0.534 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.223 F(o=-1,f=-0.22) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 3.320 0.703 -2.184 1.00 0.00 N ATOM 128 CA TRP A 8 2.095 -0.031 -2.477 1.00 0.00 C ATOM 129 C TRP A 8 1.503 -0.617 -1.199 1.00 0.00 C ATOM 130 O TRP A 8 0.295 -0.837 -1.108 1.00 0.00 O ATOM 131 CB TRP A 8 2.371 -1.136 -3.504 1.00 0.00 C ATOM 132 CG TRP A 8 2.522 -2.498 -2.901 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.676 -3.077 -2.470 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.479 -3.445 -2.658 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.417 -4.334 -1.976 1.00 0.00 N ATOM 136 CE2 TRP A 8 2.073 -4.582 -2.081 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.101 -3.439 -2.875 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.331 -5.704 -1.719 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.633 -4.549 -2.516 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.019 -5.670 -1.942 1.00 0.00 C ATOM 0 HA TRP A 8 1.368 0.661 -2.902 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.556 -1.158 -4.228 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.279 -0.890 -4.054 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.652 -2.617 -2.510 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.111 -4.976 -1.594 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.382 -2.580 -3.316 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.804 -6.569 -1.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.700 -4.555 -2.680 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.622 -6.524 -1.670 1.00 0.00 H new ATOM 151 N PHE A 9 2.360 -0.861 -0.212 1.00 0.00 N ATOM 152 CA PHE A 9 1.913 -1.412 1.059 1.00 0.00 C ATOM 153 C PHE A 9 0.969 -0.437 1.750 1.00 0.00 C ATOM 154 O PHE A 9 0.130 -0.832 2.560 1.00 0.00 O ATOM 155 CB PHE A 9 3.108 -1.720 1.961 1.00 0.00 C ATOM 156 CG PHE A 9 2.979 -3.024 2.695 1.00 0.00 C ATOM 157 CD1 PHE A 9 2.303 -3.091 3.903 1.00 0.00 C ATOM 158 CD2 PHE A 9 3.531 -4.183 2.174 1.00 0.00 C ATOM 159 CE1 PHE A 9 2.180 -4.292 4.578 1.00 0.00 C ATOM 160 CE2 PHE A 9 3.411 -5.385 2.844 1.00 0.00 C ATOM 161 CZ PHE A 9 2.735 -5.440 4.047 1.00 0.00 C ATOM 0 H PHE A 9 3.363 -0.686 -0.269 1.00 0.00 H new ATOM 0 HA PHE A 9 1.379 -2.342 0.865 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.015 -1.740 1.357 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.225 -0.914 2.685 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.868 -2.196 4.322 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.061 -4.146 1.234 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.651 -4.332 5.519 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.846 -6.281 2.427 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.640 -6.379 4.572 1.00 0.00 H new ATOM 171 N ASN A 10 1.106 0.842 1.409 1.00 0.00 N ATOM 172 CA ASN A 10 0.260 1.882 1.978 1.00 0.00 C ATOM 173 C ASN A 10 -1.034 1.993 1.184 1.00 0.00 C ATOM 174 O ASN A 10 -2.005 2.602 1.632 1.00 0.00 O ATOM 175 CB ASN A 10 0.995 3.227 1.985 1.00 0.00 C ATOM 176 CG ASN A 10 0.616 4.106 0.808 1.00 0.00 C ATOM 177 OD1 ASN A 10 0.014 5.166 0.979 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.965 3.667 -0.396 1.00 0.00 N ATOM 0 H ASN A 10 1.797 1.181 0.740 1.00 0.00 H new ATOM 0 HA ASN A 10 0.021 1.614 3.007 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.772 3.753 2.913 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.070 3.049 1.969 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.735 4.215 -1.225 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.463 2.782 -0.492 1.00 0.00 H new ATOM 185 N ILE A 11 -1.034 1.390 0.002 1.00 0.00 N ATOM 186 CA ILE A 11 -2.200 1.403 -0.870 1.00 0.00 C ATOM 187 C ILE A 11 -3.268 0.446 -0.358 1.00 0.00 C ATOM 188 O ILE A 11 -4.462 0.684 -0.529 1.00 0.00 O ATOM 189 CB ILE A 11 -1.825 1.024 -2.317 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.736 1.967 -2.842 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.057 1.066 -3.213 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.389 1.757 -4.303 1.00 0.00 C ATOM 0 H ILE A 11 -0.234 0.883 -0.376 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.594 2.419 -0.866 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.434 0.007 -2.326 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.063 2.997 -2.702 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.165 1.834 -2.243 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.776 0.796 -4.231 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.800 0.360 -2.843 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.477 2.072 -3.207 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.388 2.462 -4.597 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.029 0.738 -4.449 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.276 1.919 -4.915 1.00 0.00 H new ATOM 204 N THR A 12 -2.829 -0.632 0.284 1.00 0.00 N ATOM 205 CA THR A 12 -3.748 -1.620 0.835 1.00 0.00 C ATOM 206 C THR A 12 -4.484 -1.058 2.046 1.00 0.00 C ATOM 207 O THR A 12 -5.280 -1.751 2.680 1.00 0.00 O ATOM 208 CB THR A 12 -3.006 -2.903 1.252 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.634 -2.605 1.538 1.00 0.00 O ATOM 210 CG2 THR A 12 -3.083 -3.956 0.156 1.00 0.00 C ATOM 0 H THR A 12 -1.843 -0.843 0.435 1.00 0.00 H new ATOM 0 HA THR A 12 -4.466 -1.863 0.052 1.00 0.00 H new ATOM 0 HB THR A 12 -3.487 -3.298 2.147 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.583 -1.793 2.084 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.551 -4.853 0.475 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.127 -4.203 -0.039 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.626 -3.568 -0.754 1.00 0.00 H new ATOM 218 N ASN A 13 -4.208 0.204 2.363 1.00 0.00 N ATOM 219 CA ASN A 13 -4.836 0.870 3.497 1.00 0.00 C ATOM 220 C ASN A 13 -6.127 1.567 3.075 1.00 0.00 C ATOM 221 O ASN A 13 -7.148 1.464 3.756 1.00 0.00 O ATOM 222 CB ASN A 13 -3.873 1.885 4.114 1.00 0.00 C ATOM 223 CG ASN A 13 -2.783 1.222 4.934 1.00 0.00 C ATOM 224 OD1 ASN A 13 -1.801 0.641 4.255 1.00 0.00 O flip ATOM 225 ND2 ASN A 13 -2.824 1.231 6.164 1.00 0.00 N flip ATOM 0 H ASN A 13 -3.550 0.787 1.847 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.082 0.112 4.241 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.418 2.478 3.321 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.432 2.574 4.747 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.598 1.689 6.645 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.084 0.780 6.702 1.00 0.00 H new ATOM 232 N TRP A 14 -6.077 2.273 1.948 1.00 0.00 N ATOM 233 CA TRP A 14 -7.248 2.982 1.441 1.00 0.00 C ATOM 234 C TRP A 14 -7.974 2.151 0.392 1.00 0.00 C ATOM 235 O TRP A 14 -9.204 2.128 0.353 1.00 0.00 O ATOM 236 CB TRP A 14 -6.863 4.344 0.856 1.00 0.00 C ATOM 237 CG TRP A 14 -5.532 4.362 0.169 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.305 4.382 0.763 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.295 4.375 -1.244 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.319 4.401 -0.190 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.901 4.399 -1.431 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.125 4.367 -2.368 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.321 4.415 -2.696 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.548 4.383 -3.623 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.157 4.407 -3.778 1.00 0.00 C ATOM 0 H TRP A 14 -5.242 2.369 1.371 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.919 3.148 2.284 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.630 4.652 0.146 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.856 5.083 1.658 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.134 4.383 1.829 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.316 4.414 -0.005 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.199 4.349 -2.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.248 4.433 -2.819 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.180 4.377 -4.499 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.736 4.419 -4.772 1.00 0.00 H new ATOM 256 N LEU A 15 -7.212 1.459 -0.453 1.00 0.00 N ATOM 257 CA LEU A 15 -7.807 0.621 -1.485 1.00 0.00 C ATOM 258 C LEU A 15 -8.692 -0.436 -0.836 1.00 0.00 C ATOM 259 O LEU A 15 -9.740 -0.800 -1.371 1.00 0.00 O ATOM 260 CB LEU A 15 -6.720 -0.023 -2.359 1.00 0.00 C ATOM 261 CG LEU A 15 -6.370 -1.475 -2.030 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.326 -2.430 -2.728 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.934 -1.776 -2.430 1.00 0.00 C ATOM 0 H LEU A 15 -6.192 1.463 -0.442 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.424 1.240 -2.137 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.042 0.026 -3.399 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.813 0.576 -2.277 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.470 -1.617 -0.954 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.059 -3.457 -2.480 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.345 -2.230 -2.398 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.259 -2.288 -3.807 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.699 -2.813 -2.190 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.813 -1.615 -3.501 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.259 -1.116 -1.886 1.00 0.00 H new ATOM 275 N TRP A 16 -8.272 -0.904 0.337 1.00 0.00 N ATOM 276 CA TRP A 16 -9.035 -1.896 1.080 1.00 0.00 C ATOM 277 C TRP A 16 -10.363 -1.289 1.508 1.00 0.00 C ATOM 278 O TRP A 16 -11.397 -1.957 1.512 1.00 0.00 O ATOM 279 CB TRP A 16 -8.250 -2.364 2.306 1.00 0.00 C ATOM 280 CG TRP A 16 -8.088 -3.851 2.384 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.524 -4.669 3.386 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.441 -4.698 1.426 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.189 -5.973 3.110 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.525 -6.017 1.912 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.801 -4.470 0.204 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.992 -7.102 1.220 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.273 -5.548 -0.482 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.371 -6.849 0.027 1.00 0.00 C ATOM 0 H TRP A 16 -7.407 -0.610 0.791 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.219 -2.760 0.441 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.264 -1.900 2.294 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -8.756 -2.015 3.206 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.055 -4.340 4.267 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.400 -6.777 3.701 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.721 -3.470 -0.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.066 -8.106 1.611 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.776 -5.384 -1.427 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.948 -7.669 -0.533 1.00 0.00 H new ATOM 299 N TYR A 17 -10.319 -0.003 1.845 1.00 0.00 N ATOM 300 CA TYR A 17 -11.509 0.727 2.253 1.00 0.00 C ATOM 301 C TYR A 17 -12.442 0.886 1.057 1.00 0.00 C ATOM 302 O TYR A 17 -13.665 0.910 1.201 1.00 0.00 O ATOM 303 CB TYR A 17 -11.113 2.098 2.828 1.00 0.00 C ATOM 304 CG TYR A 17 -11.934 3.260 2.305 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.202 3.523 2.808 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.439 4.092 1.308 1.00 0.00 C ATOM 307 CE1 TYR A 17 -13.954 4.581 2.332 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.184 5.152 0.827 1.00 0.00 C ATOM 309 CZ TYR A 17 -13.441 5.392 1.342 1.00 0.00 C ATOM 310 OH TYR A 17 -14.187 6.445 0.865 1.00 0.00 O ATOM 0 H TYR A 17 -9.465 0.555 1.842 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.032 0.171 3.031 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.206 2.063 3.913 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.062 2.282 2.604 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.607 2.890 3.584 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.455 3.907 0.902 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -14.938 4.771 2.734 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -11.784 5.789 0.052 1.00 0.00 H new ATOM 0 HH TYR A 17 -13.681 6.917 0.171 1.00 0.00 H new ATOM 320 N ILE A 18 -11.844 0.984 -0.127 1.00 0.00 N ATOM 321 CA ILE A 18 -12.598 1.132 -1.364 1.00 0.00 C ATOM 322 C ILE A 18 -13.273 -0.181 -1.749 1.00 0.00 C ATOM 323 O ILE A 18 -14.352 -0.186 -2.343 1.00 0.00 O ATOM 324 CB ILE A 18 -11.687 1.593 -2.520 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.968 2.892 -2.145 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.497 1.781 -3.795 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.722 3.157 -2.965 1.00 0.00 C ATOM 0 H ILE A 18 -10.832 0.963 -0.254 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.360 1.891 -1.190 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.938 0.822 -2.700 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.658 3.727 -2.268 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.697 2.855 -1.090 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.838 2.106 -4.600 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.967 0.837 -4.070 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.267 2.535 -3.629 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.267 4.094 -2.643 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.013 2.341 -2.823 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.989 3.227 -4.020 1.00 0.00 H new