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= -0.292 X(o=-0.29,f=-0.027) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.111 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.145 F(o=-1.4!,f=-0.14) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 -3.086 0.640 2.182 1.00 0.00 N ATOM 128 CA TRP A 8 -1.928 -0.226 2.375 1.00 0.00 C ATOM 129 C TRP A 8 -1.429 -0.766 1.037 1.00 0.00 C ATOM 130 O TRP A 8 -0.238 -1.030 0.869 1.00 0.00 O ATOM 131 CB TRP A 8 -2.275 -1.377 3.331 1.00 0.00 C ATOM 132 CG TRP A 8 -2.483 -2.695 2.647 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.658 -3.193 2.169 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.485 -3.679 2.365 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.452 -4.429 1.605 1.00 0.00 N ATOM 136 CE2 TRP A 8 -2.124 -4.750 1.713 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.111 -3.755 2.600 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.433 -5.885 1.295 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.574 -4.880 2.185 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.087 -5.932 1.538 1.00 0.00 C ATOM 0 HA TRP A 8 -1.127 0.363 2.822 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.474 -1.481 4.063 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.179 -1.118 3.882 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.612 -2.690 2.225 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.170 -5.012 1.176 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.407 -2.948 3.097 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.941 -6.698 0.797 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.637 -4.950 2.362 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.477 -6.798 1.224 1.00 0.00 H new ATOM 151 N PHE A 9 -2.347 -0.922 0.089 1.00 0.00 N ATOM 152 CA PHE A 9 -1.999 -1.425 -1.234 1.00 0.00 C ATOM 153 C PHE A 9 -1.064 -0.455 -1.941 1.00 0.00 C ATOM 154 O PHE A 9 -0.336 -0.833 -2.860 1.00 0.00 O ATOM 155 CB PHE A 9 -3.261 -1.643 -2.069 1.00 0.00 C ATOM 156 CG PHE A 9 -3.127 -2.735 -3.092 1.00 0.00 C ATOM 157 CD1 PHE A 9 -2.958 -4.053 -2.700 1.00 0.00 C ATOM 158 CD2 PHE A 9 -3.171 -2.443 -4.446 1.00 0.00 C ATOM 159 CE1 PHE A 9 -2.835 -5.059 -3.638 1.00 0.00 C ATOM 160 CE2 PHE A 9 -3.049 -3.445 -5.389 1.00 0.00 C ATOM 161 CZ PHE A 9 -2.880 -4.755 -4.985 1.00 0.00 C ATOM 0 H PHE A 9 -3.337 -0.707 0.212 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.488 -2.380 -1.117 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.090 -1.881 -1.403 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.516 -0.712 -2.575 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.922 -4.297 -1.648 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.302 -1.420 -4.768 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.704 -6.082 -3.319 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.086 -3.204 -6.441 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.783 -5.540 -5.720 1.00 0.00 H new ATOM 171 N ASN A 10 -1.083 0.797 -1.498 1.00 0.00 N ATOM 172 CA ASN A 10 -0.230 1.824 -2.078 1.00 0.00 C ATOM 173 C ASN A 10 1.087 1.905 -1.318 1.00 0.00 C ATOM 174 O ASN A 10 2.056 2.502 -1.789 1.00 0.00 O ATOM 175 CB ASN A 10 -0.943 3.181 -2.067 1.00 0.00 C ATOM 176 CG ASN A 10 -0.339 4.157 -1.073 1.00 0.00 C ATOM 177 OD1 ASN A 10 0.271 5.154 -1.458 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.505 3.872 0.213 1.00 0.00 N ATOM 0 H ASN A 10 -1.680 1.124 -0.739 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.017 1.558 -3.113 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.902 3.615 -3.066 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.996 3.031 -1.827 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.120 4.491 0.926 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.018 3.034 0.488 1.00 0.00 H new ATOM 185 N ILE A 11 1.111 1.291 -0.142 1.00 0.00 N ATOM 186 CA ILE A 11 2.304 1.277 0.694 1.00 0.00 C ATOM 187 C ILE A 11 3.346 0.320 0.128 1.00 0.00 C ATOM 188 O ILE A 11 4.547 0.539 0.273 1.00 0.00 O ATOM 189 CB ILE A 11 1.975 0.869 2.144 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.881 1.777 2.714 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.229 0.926 3.007 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.580 1.528 4.178 1.00 0.00 C ATOM 0 H ILE A 11 0.314 0.794 0.256 1.00 0.00 H new ATOM 0 HA ILE A 11 2.704 2.291 0.700 1.00 0.00 H new ATOM 0 HB ILE A 11 1.606 -0.156 2.146 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.182 2.817 2.586 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.032 1.636 2.136 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.982 0.635 4.028 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.978 0.242 2.607 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.626 1.941 3.005 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.204 2.209 4.509 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.247 0.499 4.311 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.480 1.697 4.769 1.00 0.00 H new ATOM 204 N THR A 12 2.877 -0.738 -0.525 1.00 0.00 N ATOM 205 CA THR A 12 3.768 -1.725 -1.122 1.00 0.00 C ATOM 206 C THR A 12 4.532 -1.131 -2.301 1.00 0.00 C ATOM 207 O THR A 12 5.325 -1.814 -2.948 1.00 0.00 O ATOM 208 CB THR A 12 2.990 -2.966 -1.600 1.00 0.00 C ATOM 209 OG1 THR A 12 1.627 -2.616 -1.870 1.00 0.00 O ATOM 210 CG2 THR A 12 3.036 -4.069 -0.554 1.00 0.00 C ATOM 0 H THR A 12 1.884 -0.934 -0.654 1.00 0.00 H new ATOM 0 HA THR A 12 4.475 -2.025 -0.348 1.00 0.00 H new ATOM 0 HB THR A 12 3.459 -3.332 -2.513 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.140 -3.410 -2.175 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.480 -4.935 -0.914 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.072 -4.354 -0.371 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.589 -3.710 0.373 1.00 0.00 H new ATOM 218 N ASN A 13 4.284 0.147 -2.576 1.00 0.00 N ATOM 219 CA ASN A 13 4.945 0.839 -3.676 1.00 0.00 C ATOM 220 C ASN A 13 6.235 1.507 -3.208 1.00 0.00 C ATOM 221 O ASN A 13 7.265 1.422 -3.878 1.00 0.00 O ATOM 222 CB ASN A 13 4.008 1.884 -4.285 1.00 0.00 C ATOM 223 CG ASN A 13 2.977 1.266 -5.210 1.00 0.00 C ATOM 224 OD1 ASN A 13 1.706 1.388 -4.845 1.00 0.00 O flip ATOM 225 ND2 ASN A 13 3.319 0.687 -6.240 1.00 0.00 N flip ATOM 0 H ASN A 13 3.628 0.725 -2.050 1.00 0.00 H new ATOM 0 HA ASN A 13 5.198 0.099 -4.435 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.499 2.422 -3.485 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.596 2.617 -4.838 1.00 0.00 H new ATOM 0 HD21 ASN A 13 4.308 0.617 -6.481 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.614 0.277 -6.853 1.00 0.00 H new ATOM 232 N TRP A 14 6.175 2.171 -2.056 1.00 0.00 N ATOM 233 CA TRP A 14 7.347 2.849 -1.507 1.00 0.00 C ATOM 234 C TRP A 14 8.045 1.977 -0.472 1.00 0.00 C ATOM 235 O TRP A 14 9.273 1.934 -0.415 1.00 0.00 O ATOM 236 CB TRP A 14 6.970 4.200 -0.887 1.00 0.00 C ATOM 237 CG TRP A 14 5.633 4.217 -0.210 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.409 4.210 -0.813 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.384 4.264 1.200 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.416 4.240 0.132 1.00 0.00 N ATOM 241 CE2 TRP A 14 3.988 4.275 1.377 1.00 0.00 C ATOM 242 CE3 TRP A 14 6.206 4.293 2.329 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.398 4.316 2.638 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.620 4.334 3.580 1.00 0.00 C ATOM 245 CH2 TRP A 14 4.227 4.345 3.726 1.00 0.00 C ATOM 0 H TRP A 14 5.332 2.254 -1.487 1.00 0.00 H new ATOM 0 HA TRP A 14 8.035 3.031 -2.333 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.735 4.480 -0.162 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.978 4.960 -1.668 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.246 4.185 -1.880 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.414 4.237 -0.060 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.281 4.284 2.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.324 4.325 2.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.246 4.358 4.459 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.799 4.377 4.717 1.00 0.00 H new ATOM 256 N LEU A 15 7.259 1.276 0.340 1.00 0.00 N ATOM 257 CA LEU A 15 7.820 0.399 1.360 1.00 0.00 C ATOM 258 C LEU A 15 8.699 -0.661 0.705 1.00 0.00 C ATOM 259 O LEU A 15 9.735 -1.046 1.247 1.00 0.00 O ATOM 260 CB LEU A 15 6.703 -0.244 2.197 1.00 0.00 C ATOM 261 CG LEU A 15 6.326 -1.679 1.822 1.00 0.00 C ATOM 262 CD1 LEU A 15 7.241 -2.674 2.519 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.873 -1.957 2.175 1.00 0.00 C ATOM 0 H LEU A 15 6.240 1.298 0.312 1.00 0.00 H new ATOM 0 HA LEU A 15 8.438 0.990 2.035 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.007 -0.231 3.244 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.811 0.378 2.116 1.00 0.00 H new ATOM 0 HG LEU A 15 6.450 -1.795 0.745 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.956 -3.688 2.239 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.273 -2.491 2.219 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.151 -2.557 3.599 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.622 -2.982 1.902 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.726 -1.821 3.247 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.228 -1.268 1.630 1.00 0.00 H new ATOM 275 N TRP A 16 8.287 -1.112 -0.479 1.00 0.00 N ATOM 276 CA TRP A 16 9.048 -2.107 -1.223 1.00 0.00 C ATOM 277 C TRP A 16 10.393 -1.519 -1.625 1.00 0.00 C ATOM 278 O TRP A 16 11.390 -2.231 -1.749 1.00 0.00 O ATOM 279 CB TRP A 16 8.275 -2.552 -2.466 1.00 0.00 C ATOM 280 CG TRP A 16 8.016 -4.027 -2.516 1.00 0.00 C ATOM 281 CD1 TRP A 16 8.385 -4.889 -3.508 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.328 -4.814 -1.536 1.00 0.00 C ATOM 283 NE1 TRP A 16 7.971 -6.164 -3.205 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.321 -6.144 -1.999 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.720 -4.525 -0.311 1.00 0.00 C ATOM 286 CZ2 TRP A 16 6.729 -7.179 -1.280 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.133 -5.554 0.401 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.142 -6.867 -0.085 1.00 0.00 C ATOM 0 H TRP A 16 7.432 -0.803 -0.941 1.00 0.00 H new ATOM 0 HA TRP A 16 9.209 -2.979 -0.589 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.323 -2.023 -2.500 1.00 0.00 H new ATOM 0 HB3 TRP A 16 8.834 -2.259 -3.355 1.00 0.00 H new ATOM 0 HD1 TRP A 16 8.924 -4.610 -4.401 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.123 -6.990 -3.783 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.709 -3.515 0.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.733 -8.193 -1.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.659 -5.342 1.348 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.676 -7.649 0.496 1.00 0.00 H new ATOM 299 N TYR A 17 10.404 -0.202 -1.811 1.00 0.00 N ATOM 300 CA TYR A 17 11.614 0.517 -2.182 1.00 0.00 C ATOM 301 C TYR A 17 12.509 0.690 -0.957 1.00 0.00 C ATOM 302 O TYR A 17 13.727 0.825 -1.073 1.00 0.00 O ATOM 303 CB TYR A 17 11.241 1.880 -2.791 1.00 0.00 C ATOM 304 CG TYR A 17 12.105 3.036 -2.329 1.00 0.00 C ATOM 305 CD1 TYR A 17 13.316 3.316 -2.950 1.00 0.00 C ATOM 306 CD2 TYR A 17 11.707 3.847 -1.273 1.00 0.00 C ATOM 307 CE1 TYR A 17 14.106 4.371 -2.532 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.491 4.904 -0.850 1.00 0.00 C ATOM 309 CZ TYR A 17 13.689 5.161 -1.482 1.00 0.00 C ATOM 310 OH TYR A 17 14.472 6.211 -1.063 1.00 0.00 O ATOM 0 H TYR A 17 9.580 0.391 -1.709 1.00 0.00 H new ATOM 0 HA TYR A 17 12.165 -0.054 -2.929 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.305 1.807 -3.877 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.202 2.100 -2.547 1.00 0.00 H new ATOM 0 HD1 TYR A 17 13.646 2.699 -3.773 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.770 3.648 -0.775 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.045 4.575 -3.025 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.167 5.525 -0.028 1.00 0.00 H new ATOM 0 HH TYR A 17 14.034 6.667 -0.314 1.00 0.00 H new ATOM 320 N ILE A 18 11.886 0.676 0.218 1.00 0.00 N ATOM 321 CA ILE A 18 12.606 0.823 1.476 1.00 0.00 C ATOM 322 C ILE A 18 13.330 -0.468 1.848 1.00 0.00 C ATOM 323 O ILE A 18 14.559 -0.533 1.815 1.00 0.00 O ATOM 324 CB ILE A 18 11.651 1.217 2.623 1.00 0.00 C ATOM 325 CG1 ILE A 18 10.997 2.568 2.327 1.00 0.00 C ATOM 326 CG2 ILE A 18 12.398 1.264 3.949 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.693 2.786 3.065 1.00 0.00 C ATOM 0 H ILE A 18 10.878 0.564 0.323 1.00 0.00 H new ATOM 0 HA ILE A 18 13.339 1.617 1.334 1.00 0.00 H new ATOM 0 HB ILE A 18 10.869 0.461 2.698 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.692 3.364 2.592 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.816 2.647 1.255 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.708 1.543 4.745 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.821 0.283 4.163 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.200 2.000 3.889 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.288 3.764 2.806 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.981 2.011 2.782 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.871 2.740 4.139 1.00 0.00 H new