USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=4 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 :FLIP amide:sc= -0.0598 F(o=-0.82,f=-0.06) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0237 USER MOD Single : A 13 ASN :FLIP amide:sc=-0.00986 F(o=-0.87,f=-0.0099) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 3.294 -0.640 2.252 1.00 0.00 N ATOM 128 CA TRP A 8 2.044 0.083 2.452 1.00 0.00 C ATOM 129 C TRP A 8 1.521 0.638 1.131 1.00 0.00 C ATOM 130 O TRP A 8 0.325 0.888 0.981 1.00 0.00 O ATOM 131 CB TRP A 8 2.237 1.205 3.481 1.00 0.00 C ATOM 132 CG TRP A 8 2.391 2.571 2.881 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.557 3.191 2.548 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.341 3.484 2.551 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.298 4.439 2.032 1.00 0.00 N ATOM 136 CE2 TRP A 8 1.942 4.641 2.023 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.050 3.433 2.651 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.197 5.738 1.598 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.789 4.519 2.229 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.165 5.660 1.708 1.00 0.00 C ATOM 0 HA TRP A 8 1.300 -0.613 2.839 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.383 1.212 4.158 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.119 0.983 4.082 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.542 2.765 2.671 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.000 5.105 1.709 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.540 2.558 3.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.677 6.618 1.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.866 4.489 2.301 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.771 6.495 1.387 1.00 0.00 H new ATOM 151 N PHE A 9 2.423 0.820 0.173 1.00 0.00 N ATOM 152 CA PHE A 9 2.048 1.336 -1.137 1.00 0.00 C ATOM 153 C PHE A 9 1.126 0.356 -1.850 1.00 0.00 C ATOM 154 O PHE A 9 0.331 0.744 -2.706 1.00 0.00 O ATOM 155 CB PHE A 9 3.293 1.603 -1.982 1.00 0.00 C ATOM 156 CG PHE A 9 3.221 2.877 -2.776 1.00 0.00 C ATOM 157 CD1 PHE A 9 3.371 4.106 -2.153 1.00 0.00 C ATOM 158 CD2 PHE A 9 3.003 2.845 -4.143 1.00 0.00 C ATOM 159 CE1 PHE A 9 3.305 5.280 -2.881 1.00 0.00 C ATOM 160 CE2 PHE A 9 2.935 4.014 -4.876 1.00 0.00 C ATOM 161 CZ PHE A 9 3.086 5.233 -4.245 1.00 0.00 C ATOM 0 H PHE A 9 3.417 0.618 0.279 1.00 0.00 H new ATOM 0 HA PHE A 9 1.515 2.276 -0.997 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.164 1.641 -1.328 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.444 0.767 -2.665 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.541 4.147 -1.087 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.885 1.895 -4.642 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.424 6.232 -2.385 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.764 3.975 -5.942 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.033 6.148 -4.816 1.00 0.00 H new ATOM 171 N ASN A 10 1.231 -0.918 -1.481 1.00 0.00 N ATOM 172 CA ASN A 10 0.397 -1.954 -2.075 1.00 0.00 C ATOM 173 C ASN A 10 -0.933 -2.048 -1.339 1.00 0.00 C ATOM 174 O ASN A 10 -1.853 -2.740 -1.775 1.00 0.00 O ATOM 175 CB ASN A 10 1.114 -3.307 -2.039 1.00 0.00 C ATOM 176 CG ASN A 10 1.306 -3.825 -0.627 1.00 0.00 C ATOM 177 OD1 ASN A 10 0.277 -4.465 -0.086 1.00 0.00 O flip ATOM 178 ND2 ASN A 10 2.368 -3.656 -0.030 1.00 0.00 N flip ATOM 0 H ASN A 10 1.885 -1.255 -0.775 1.00 0.00 H new ATOM 0 HA ASN A 10 0.207 -1.688 -3.115 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.541 -4.034 -2.614 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.086 -3.212 -2.523 1.00 0.00 H new ATOM 0 HD21 ASN A 10 3.134 -3.158 -0.483 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.483 -4.014 0.918 1.00 0.00 H new ATOM 185 N ILE A 11 -1.023 -1.342 -0.216 1.00 0.00 N ATOM 186 CA ILE A 11 -2.233 -1.334 0.597 1.00 0.00 C ATOM 187 C ILE A 11 -3.263 -0.354 0.044 1.00 0.00 C ATOM 188 O ILE A 11 -4.467 -0.560 0.188 1.00 0.00 O ATOM 189 CB ILE A 11 -1.924 -0.963 2.061 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.809 -1.860 2.611 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.182 -1.076 2.914 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.527 -1.650 4.086 1.00 0.00 C ATOM 0 H ILE A 11 -0.267 -0.765 0.153 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.642 -2.344 0.563 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.581 0.071 2.097 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.080 -2.903 2.447 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.105 -1.676 2.046 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.948 -0.811 3.945 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.944 -0.398 2.529 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.555 -2.100 2.878 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.273 -2.319 4.402 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.224 -0.617 4.255 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.427 -1.863 4.662 1.00 0.00 H new ATOM 204 N THR A 12 -2.783 0.712 -0.589 1.00 0.00 N ATOM 205 CA THR A 12 -3.666 1.723 -1.161 1.00 0.00 C ATOM 206 C THR A 12 -4.482 1.158 -2.322 1.00 0.00 C ATOM 207 O THR A 12 -5.268 1.873 -2.944 1.00 0.00 O ATOM 208 CB THR A 12 -2.873 2.948 -1.652 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.503 2.589 -1.872 1.00 0.00 O ATOM 210 CG2 THR A 12 -2.948 4.080 -0.638 1.00 0.00 C ATOM 0 H THR A 12 -1.789 0.898 -0.719 1.00 0.00 H new ATOM 0 HA THR A 12 -4.344 2.032 -0.366 1.00 0.00 H new ATOM 0 HB THR A 12 -3.314 3.288 -2.589 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.006 3.373 -2.186 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.381 4.935 -1.005 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.989 4.370 -0.493 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.528 3.747 0.311 1.00 0.00 H new ATOM 218 N ASN A 13 -4.291 -0.126 -2.609 1.00 0.00 N ATOM 219 CA ASN A 13 -5.010 -0.782 -3.695 1.00 0.00 C ATOM 220 C ASN A 13 -6.282 -1.457 -3.187 1.00 0.00 C ATOM 221 O ASN A 13 -7.354 -1.295 -3.771 1.00 0.00 O ATOM 222 CB ASN A 13 -4.113 -1.815 -4.381 1.00 0.00 C ATOM 223 CG ASN A 13 -3.061 -1.172 -5.263 1.00 0.00 C ATOM 224 OD1 ASN A 13 -2.230 -0.323 -4.669 1.00 0.00 O flip ATOM 225 ND2 ASN A 13 -2.996 -1.436 -6.463 1.00 0.00 N flip ATOM 0 H ASN A 13 -3.644 -0.732 -2.105 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.293 -0.016 -4.417 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.623 -2.427 -3.624 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.728 -2.484 -4.983 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.656 -2.095 -6.877 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.282 -0.996 -7.044 1.00 0.00 H new ATOM 232 N TRP A 14 -6.161 -2.214 -2.098 1.00 0.00 N ATOM 233 CA TRP A 14 -7.312 -2.907 -1.525 1.00 0.00 C ATOM 234 C TRP A 14 -7.994 -2.054 -0.463 1.00 0.00 C ATOM 235 O TRP A 14 -9.221 -2.042 -0.365 1.00 0.00 O ATOM 236 CB TRP A 14 -6.913 -4.266 -0.935 1.00 0.00 C ATOM 237 CG TRP A 14 -5.564 -4.288 -0.279 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.347 -4.271 -0.899 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.295 -4.353 1.126 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.341 -4.312 0.032 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.896 -4.365 1.284 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.101 -4.398 2.267 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.288 -4.423 2.535 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.496 -4.455 3.509 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.101 -4.467 3.634 1.00 0.00 C ATOM 0 H TRP A 14 -5.284 -2.362 -1.598 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.019 -3.082 -2.336 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.664 -4.565 -0.203 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.929 -5.012 -1.730 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.199 -4.231 -1.968 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.342 -4.304 -0.174 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.177 -4.388 2.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.213 -4.433 2.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.109 -4.491 4.397 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.658 -4.512 4.618 1.00 0.00 H new ATOM 256 N LEU A 15 -7.201 -1.332 0.325 1.00 0.00 N ATOM 257 CA LEU A 15 -7.754 -0.473 1.363 1.00 0.00 C ATOM 258 C LEU A 15 -8.664 0.575 0.732 1.00 0.00 C ATOM 259 O LEU A 15 -9.689 0.950 1.302 1.00 0.00 O ATOM 260 CB LEU A 15 -6.633 0.188 2.181 1.00 0.00 C ATOM 261 CG LEU A 15 -6.256 1.614 1.776 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.163 2.626 2.461 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.799 1.894 2.116 1.00 0.00 C ATOM 0 H LEU A 15 -6.183 -1.326 0.264 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.344 -1.081 2.048 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.932 0.197 3.229 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.742 -0.436 2.109 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.388 1.710 0.698 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.877 3.634 2.159 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.198 2.441 2.173 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.064 2.530 3.542 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.546 2.913 1.822 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.647 1.778 3.189 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.159 1.192 1.581 1.00 0.00 H new ATOM 275 N TRP A 16 -8.288 1.024 -0.462 1.00 0.00 N ATOM 276 CA TRP A 16 -9.073 2.009 -1.193 1.00 0.00 C ATOM 277 C TRP A 16 -10.403 1.395 -1.610 1.00 0.00 C ATOM 278 O TRP A 16 -11.396 2.096 -1.806 1.00 0.00 O ATOM 279 CB TRP A 16 -8.307 2.487 -2.428 1.00 0.00 C ATOM 280 CG TRP A 16 -8.152 3.975 -2.497 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.675 4.809 -3.442 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.419 4.805 -1.590 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.317 6.108 -3.175 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.545 6.132 -2.043 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.671 4.555 -0.436 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.951 7.204 -1.382 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.081 5.620 0.218 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.224 6.930 -0.256 1.00 0.00 C ATOM 0 H TRP A 16 -7.442 0.719 -0.943 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.259 2.866 -0.546 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.319 2.026 -2.434 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -8.825 2.142 -3.323 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.282 4.494 -4.278 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.583 6.922 -3.729 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.556 3.548 -0.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.060 8.215 -1.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.500 5.439 1.110 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.751 7.740 0.278 1.00 0.00 H new ATOM 299 N TYR A 17 -10.405 0.072 -1.733 1.00 0.00 N ATOM 300 CA TYR A 17 -11.598 -0.670 -2.116 1.00 0.00 C ATOM 301 C TYR A 17 -12.470 -0.936 -0.890 1.00 0.00 C ATOM 302 O TYR A 17 -13.678 -1.146 -1.004 1.00 0.00 O ATOM 303 CB TYR A 17 -11.190 -1.985 -2.803 1.00 0.00 C ATOM 304 CG TYR A 17 -12.007 -3.193 -2.395 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.235 -3.461 -2.988 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.546 -4.067 -1.417 1.00 0.00 C ATOM 307 CE1 TYR A 17 -13.980 -4.565 -2.618 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.286 -5.172 -1.042 1.00 0.00 C ATOM 309 CZ TYR A 17 -13.501 -5.417 -1.645 1.00 0.00 C ATOM 310 OH TYR A 17 -14.240 -6.517 -1.275 1.00 0.00 O ATOM 0 H TYR A 17 -9.585 -0.512 -1.571 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.183 -0.079 -2.821 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.272 -1.856 -3.882 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.141 -2.183 -2.585 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.613 -2.796 -3.750 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.594 -3.879 -0.943 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -14.932 -4.759 -3.089 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -11.914 -5.841 -0.280 1.00 0.00 H new ATOM 0 HH TYR A 17 -13.761 -7.014 -0.579 1.00 0.00 H new ATOM 320 N ILE A 18 -11.844 -0.917 0.284 1.00 0.00 N ATOM 321 CA ILE A 18 -12.552 -1.149 1.537 1.00 0.00 C ATOM 322 C ILE A 18 -13.364 0.078 1.943 1.00 0.00 C ATOM 323 O ILE A 18 -14.534 -0.033 2.309 1.00 0.00 O ATOM 324 CB ILE A 18 -11.572 -1.509 2.673 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.763 -2.752 2.297 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.325 -1.734 3.977 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.521 -2.946 3.140 1.00 0.00 C ATOM 0 H ILE A 18 -10.845 -0.743 0.392 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.229 -1.988 1.373 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.884 -0.676 2.817 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.399 -3.632 2.394 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.473 -2.683 1.249 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.618 -1.987 4.767 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.862 -0.825 4.248 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.035 -2.551 3.851 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.999 -3.846 2.816 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.864 -2.084 3.024 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.805 -3.048 4.188 1.00 0.00 H new