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= -0.158 X(o=-0.16,f=-0.0058) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.108 USER MOD Single : A 13 ASN : amide:sc= -1.74 K(o=-1.7,f=-0.83) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 -3.094 -0.143 -2.146 1.00 0.00 N ATOM 128 CA TRP A 8 -1.875 0.652 -2.243 1.00 0.00 C ATOM 129 C TRP A 8 -1.362 1.033 -0.857 1.00 0.00 C ATOM 130 O TRP A 8 -0.167 1.258 -0.666 1.00 0.00 O ATOM 131 CB TRP A 8 -2.126 1.905 -3.090 1.00 0.00 C ATOM 132 CG TRP A 8 -2.320 3.153 -2.284 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.498 3.648 -1.811 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.301 4.060 -1.857 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.274 4.813 -1.116 1.00 0.00 N ATOM 136 CE2 TRP A 8 -1.931 5.087 -1.131 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.083 4.100 -2.020 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.220 6.145 -0.570 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.789 5.146 -1.463 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.137 6.158 -0.745 1.00 0.00 C ATOM 0 HA TRP A 8 -1.109 0.049 -2.731 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.284 2.049 -3.767 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.009 1.743 -3.709 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.466 3.192 -1.960 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.990 5.381 -0.663 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.594 3.325 -2.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.721 6.926 -0.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.862 5.186 -1.582 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.717 6.964 -0.321 1.00 0.00 H new ATOM 151 N PHE A 9 -2.276 1.105 0.105 1.00 0.00 N ATOM 152 CA PHE A 9 -1.923 1.459 1.474 1.00 0.00 C ATOM 153 C PHE A 9 -0.929 0.459 2.051 1.00 0.00 C ATOM 154 O PHE A 9 -0.128 0.798 2.923 1.00 0.00 O ATOM 155 CB PHE A 9 -3.180 1.513 2.341 1.00 0.00 C ATOM 156 CG PHE A 9 -3.074 2.448 3.512 1.00 0.00 C ATOM 157 CD1 PHE A 9 -3.443 3.778 3.388 1.00 0.00 C ATOM 158 CD2 PHE A 9 -2.614 1.996 4.738 1.00 0.00 C ATOM 159 CE1 PHE A 9 -3.356 4.639 4.464 1.00 0.00 C ATOM 160 CE2 PHE A 9 -2.522 2.853 5.818 1.00 0.00 C ATOM 161 CZ PHE A 9 -2.894 4.176 5.681 1.00 0.00 C ATOM 0 H PHE A 9 -3.269 0.922 -0.039 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.453 2.443 1.466 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.024 1.817 1.721 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.399 0.510 2.708 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.803 4.146 2.438 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.324 0.962 4.851 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.649 5.673 4.354 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.160 2.489 6.768 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.824 4.848 6.524 1.00 0.00 H new ATOM 171 N ASN A 10 -0.981 -0.773 1.555 1.00 0.00 N ATOM 172 CA ASN A 10 -0.080 -1.819 2.018 1.00 0.00 C ATOM 173 C ASN A 10 1.190 -1.843 1.176 1.00 0.00 C ATOM 174 O ASN A 10 2.177 -2.482 1.539 1.00 0.00 O ATOM 175 CB ASN A 10 -0.779 -3.183 1.976 1.00 0.00 C ATOM 176 CG ASN A 10 -0.250 -4.084 0.874 1.00 0.00 C ATOM 177 OD1 ASN A 10 0.420 -5.082 1.140 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.551 -3.734 -0.371 1.00 0.00 N ATOM 0 H ASN A 10 -1.637 -1.070 0.833 1.00 0.00 H new ATOM 0 HA ASN A 10 0.197 -1.604 3.050 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.652 -3.680 2.938 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.849 -3.033 1.834 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.224 -4.301 -1.153 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.109 -2.898 -0.545 1.00 0.00 H new ATOM 185 N ILE A 11 1.155 -1.135 0.053 1.00 0.00 N ATOM 186 CA ILE A 11 2.300 -1.066 -0.847 1.00 0.00 C ATOM 187 C ILE A 11 3.404 -0.193 -0.260 1.00 0.00 C ATOM 188 O ILE A 11 4.588 -0.471 -0.442 1.00 0.00 O ATOM 189 CB ILE A 11 1.898 -0.517 -2.231 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.811 -1.400 -2.852 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.115 -0.435 -3.144 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.446 -1.017 -4.272 1.00 0.00 C ATOM 0 H ILE A 11 0.344 -0.599 -0.256 1.00 0.00 H new ATOM 0 HA ILE A 11 2.672 -2.083 -0.968 1.00 0.00 H new ATOM 0 HB ILE A 11 1.497 0.489 -2.108 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.148 -2.436 -2.841 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.083 -1.349 -2.231 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.815 -0.046 -4.117 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.858 0.229 -2.701 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.545 -1.429 -3.268 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.329 -1.688 -4.642 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.077 0.008 -4.289 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.328 -1.096 -4.908 1.00 0.00 H new ATOM 204 N THR A 12 3.009 0.857 0.453 1.00 0.00 N ATOM 205 CA THR A 12 3.968 1.764 1.073 1.00 0.00 C ATOM 206 C THR A 12 4.722 1.071 2.204 1.00 0.00 C ATOM 207 O THR A 12 5.576 1.674 2.855 1.00 0.00 O ATOM 208 CB THR A 12 3.274 3.020 1.632 1.00 0.00 C ATOM 209 OG1 THR A 12 1.903 2.732 1.931 1.00 0.00 O ATOM 210 CG2 THR A 12 3.350 4.170 0.639 1.00 0.00 C ATOM 0 H THR A 12 2.032 1.101 0.616 1.00 0.00 H new ATOM 0 HA THR A 12 4.671 2.062 0.295 1.00 0.00 H new ATOM 0 HB THR A 12 3.791 3.315 2.545 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.470 3.536 2.287 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.853 5.045 1.057 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.394 4.408 0.437 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.857 3.882 -0.290 1.00 0.00 H new ATOM 218 N ASN A 13 4.399 -0.199 2.433 1.00 0.00 N ATOM 219 CA ASN A 13 5.044 -0.976 3.485 1.00 0.00 C ATOM 220 C ASN A 13 6.283 -1.694 2.956 1.00 0.00 C ATOM 221 O ASN A 13 7.365 -1.584 3.533 1.00 0.00 O ATOM 222 CB ASN A 13 4.061 -1.988 4.074 1.00 0.00 C ATOM 223 CG ASN A 13 3.024 -1.333 4.966 1.00 0.00 C ATOM 224 OD1 ASN A 13 3.356 -0.516 5.825 1.00 0.00 O ATOM 225 ND2 ASN A 13 1.760 -1.687 4.765 1.00 0.00 N ATOM 0 H ASN A 13 3.694 -0.711 1.903 1.00 0.00 H new ATOM 0 HA ASN A 13 5.358 -0.287 4.269 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.558 -2.516 3.264 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.611 -2.734 4.648 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.019 -1.278 5.334 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.530 -2.368 4.042 1.00 0.00 H new ATOM 232 N TRP A 14 6.124 -2.429 1.856 1.00 0.00 N ATOM 233 CA TRP A 14 7.244 -3.156 1.263 1.00 0.00 C ATOM 234 C TRP A 14 8.007 -2.278 0.281 1.00 0.00 C ATOM 235 O TRP A 14 9.236 -2.308 0.240 1.00 0.00 O ATOM 236 CB TRP A 14 6.774 -4.433 0.560 1.00 0.00 C ATOM 237 CG TRP A 14 5.470 -4.293 -0.162 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.224 -4.348 0.386 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.283 -4.088 -1.566 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.272 -4.187 -0.587 1.00 0.00 N ATOM 241 CE2 TRP A 14 3.897 -4.026 -1.797 1.00 0.00 C ATOM 242 CE3 TRP A 14 6.153 -3.949 -2.652 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.361 -3.831 -3.067 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.620 -3.756 -3.912 1.00 0.00 C ATOM 245 CH2 TRP A 14 4.235 -3.698 -4.111 1.00 0.00 C ATOM 0 H TRP A 14 5.238 -2.536 1.361 1.00 0.00 H new ATOM 0 HA TRP A 14 7.912 -3.437 2.078 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.539 -4.745 -0.152 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.683 -5.229 1.299 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.016 -4.497 1.435 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.263 -4.187 -0.436 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.223 -3.992 -2.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.293 -3.786 -3.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.283 -3.648 -4.758 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.849 -3.545 -5.108 1.00 0.00 H new ATOM 256 N LEU A 15 7.278 -1.488 -0.505 1.00 0.00 N ATOM 257 CA LEU A 15 7.912 -0.601 -1.470 1.00 0.00 C ATOM 258 C LEU A 15 8.882 0.331 -0.751 1.00 0.00 C ATOM 259 O LEU A 15 9.971 0.613 -1.247 1.00 0.00 O ATOM 260 CB LEU A 15 6.858 0.200 -2.252 1.00 0.00 C ATOM 261 CG LEU A 15 6.651 1.646 -1.800 1.00 0.00 C ATOM 262 CD1 LEU A 15 7.688 2.561 -2.433 1.00 0.00 C ATOM 263 CD2 LEU A 15 5.248 2.120 -2.144 1.00 0.00 C ATOM 0 H LEU A 15 6.259 -1.446 -0.491 1.00 0.00 H new ATOM 0 HA LEU A 15 8.469 -1.202 -2.189 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.140 0.205 -3.305 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.905 -0.323 -2.180 1.00 0.00 H new ATOM 0 HG LEU A 15 6.773 1.683 -0.717 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.523 3.585 -2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.686 2.239 -2.137 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.599 2.515 -3.518 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.121 3.151 -1.814 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.099 2.063 -3.222 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.517 1.486 -1.643 1.00 0.00 H new ATOM 275 N TRP A 16 8.482 0.792 0.431 1.00 0.00 N ATOM 276 CA TRP A 16 9.323 1.675 1.228 1.00 0.00 C ATOM 277 C TRP A 16 10.598 0.943 1.622 1.00 0.00 C ATOM 278 O TRP A 16 11.659 1.547 1.775 1.00 0.00 O ATOM 279 CB TRP A 16 8.575 2.139 2.479 1.00 0.00 C ATOM 280 CG TRP A 16 8.495 3.629 2.611 1.00 0.00 C ATOM 281 CD1 TRP A 16 9.010 4.389 3.620 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.860 4.540 1.706 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.736 5.717 3.399 1.00 0.00 N ATOM 284 CE2 TRP A 16 8.031 5.835 2.230 1.00 0.00 C ATOM 285 CE3 TRP A 16 7.165 4.387 0.503 1.00 0.00 C ATOM 286 CZ2 TRP A 16 7.532 6.969 1.594 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.670 5.513 -0.128 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.855 6.789 0.418 1.00 0.00 C ATOM 0 H TRP A 16 7.582 0.568 0.856 1.00 0.00 H new ATOM 0 HA TRP A 16 9.579 2.553 0.635 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.565 1.729 2.461 1.00 0.00 H new ATOM 0 HB3 TRP A 16 9.069 1.730 3.360 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.554 4.003 4.469 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.012 6.489 4.006 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.017 3.407 0.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.674 7.954 2.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 6.131 5.407 -1.058 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.455 7.649 -0.099 1.00 0.00 H new ATOM 299 N TYR A 17 10.475 -0.372 1.766 1.00 0.00 N ATOM 300 CA TYR A 17 11.602 -1.221 2.122 1.00 0.00 C ATOM 301 C TYR A 17 12.518 -1.395 0.913 1.00 0.00 C ATOM 302 O TYR A 17 13.698 -1.723 1.048 1.00 0.00 O ATOM 303 CB TYR A 17 11.082 -2.576 2.631 1.00 0.00 C ATOM 304 CG TYR A 17 11.902 -3.774 2.200 1.00 0.00 C ATOM 305 CD1 TYR A 17 13.041 -4.150 2.901 1.00 0.00 C ATOM 306 CD2 TYR A 17 11.531 -4.532 1.096 1.00 0.00 C ATOM 307 CE1 TYR A 17 13.788 -5.246 2.514 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.272 -5.631 0.704 1.00 0.00 C ATOM 309 CZ TYR A 17 13.399 -5.983 1.415 1.00 0.00 C ATOM 310 OH TYR A 17 14.139 -7.076 1.028 1.00 0.00 O ATOM 0 H TYR A 17 9.597 -0.875 1.640 1.00 0.00 H new ATOM 0 HA TYR A 17 12.181 -0.756 2.920 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.047 -2.550 3.720 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.058 -2.710 2.283 1.00 0.00 H new ATOM 0 HD1 TYR A 17 13.348 -3.576 3.763 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.650 -4.258 0.535 1.00 0.00 H new ATOM 0 HE1 TYR A 17 14.672 -5.524 3.069 1.00 0.00 H new ATOM 0 HE2 TYR A 17 11.969 -6.211 -0.155 1.00 0.00 H new ATOM 0 HH TYR A 17 13.729 -7.485 0.237 1.00 0.00 H new ATOM 320 N ILE A 18 11.958 -1.159 -0.271 1.00 0.00 N ATOM 321 CA ILE A 18 12.705 -1.275 -1.517 1.00 0.00 C ATOM 322 C ILE A 18 13.233 0.086 -1.964 1.00 0.00 C ATOM 323 O ILE A 18 14.424 0.373 -1.843 1.00 0.00 O ATOM 324 CB ILE A 18 11.830 -1.863 -2.642 1.00 0.00 C ATOM 325 CG1 ILE A 18 11.199 -3.184 -2.192 1.00 0.00 C ATOM 326 CG2 ILE A 18 12.655 -2.064 -3.905 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.810 -3.413 -2.751 1.00 0.00 C ATOM 0 H ILE A 18 10.983 -0.885 -0.392 1.00 0.00 H new ATOM 0 HA ILE A 18 13.542 -1.947 -1.326 1.00 0.00 H new ATOM 0 HB ILE A 18 11.029 -1.159 -2.864 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.845 -4.008 -2.496 1.00 0.00 H new ATOM 0 HG13 ILE A 18 11.151 -3.202 -1.103 1.00 0.00 H new ATOM 0 HG21 ILE A 18 12.023 -2.480 -4.690 1.00 0.00 H new ATOM 0 HG22 ILE A 18 13.058 -1.106 -4.233 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.476 -2.751 -3.698 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.425 -4.367 -2.391 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.150 -2.609 -2.425 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.854 -3.428 -3.840 1.00 0.00 H new