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= -0.587 K(o=-0.59,f=-0.085) USER MOD Single : A 12 THR OG1 : rot 52:sc= 0.128 USER MOD Single : A 13 ASN : amide:sc= -0.423 X(o=-0.42,f=-0.00096) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 3.067 -0.326 2.134 1.00 0.00 N ATOM 128 CA TRP A 8 1.851 0.473 2.226 1.00 0.00 C ATOM 129 C TRP A 8 1.367 0.879 0.837 1.00 0.00 C ATOM 130 O TRP A 8 0.179 1.124 0.629 1.00 0.00 O ATOM 131 CB TRP A 8 2.100 1.707 3.101 1.00 0.00 C ATOM 132 CG TRP A 8 2.364 2.958 2.322 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.572 3.417 1.890 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.391 3.904 1.881 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.408 4.600 1.208 1.00 0.00 N ATOM 136 CE2 TRP A 8 2.076 4.919 1.189 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.006 3.989 2.006 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.417 6.008 0.624 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.648 5.065 1.447 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.057 6.065 0.762 1.00 0.00 C ATOM 0 HA TRP A 8 1.069 -0.129 2.689 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.234 1.866 3.743 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.950 1.511 3.755 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.518 2.925 2.058 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.156 5.150 0.785 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.546 3.224 2.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.959 6.779 0.097 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.722 5.140 1.538 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.484 6.896 0.335 1.00 0.00 H new ATOM 151 N PHE A 9 2.297 0.943 -0.110 1.00 0.00 N ATOM 152 CA PHE A 9 1.970 1.313 -1.482 1.00 0.00 C ATOM 153 C PHE A 9 1.006 0.306 -2.096 1.00 0.00 C ATOM 154 O PHE A 9 0.291 0.616 -3.050 1.00 0.00 O ATOM 155 CB PHE A 9 3.243 1.395 -2.324 1.00 0.00 C ATOM 156 CG PHE A 9 3.218 2.484 -3.360 1.00 0.00 C ATOM 157 CD1 PHE A 9 3.596 3.776 -3.034 1.00 0.00 C ATOM 158 CD2 PHE A 9 2.822 2.213 -4.660 1.00 0.00 C ATOM 159 CE1 PHE A 9 3.578 4.779 -3.985 1.00 0.00 C ATOM 160 CE2 PHE A 9 2.801 3.211 -5.615 1.00 0.00 C ATOM 161 CZ PHE A 9 3.180 4.496 -5.277 1.00 0.00 C ATOM 0 H PHE A 9 3.285 0.743 0.048 1.00 0.00 H new ATOM 0 HA PHE A 9 1.488 2.291 -1.467 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.095 1.555 -1.663 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.401 0.438 -2.821 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.908 4.002 -2.025 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.526 1.210 -4.930 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.875 5.783 -3.718 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.489 2.987 -6.624 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.165 5.278 -6.022 1.00 0.00 H new ATOM 171 N ASN A 10 0.990 -0.903 -1.542 1.00 0.00 N ATOM 172 CA ASN A 10 0.110 -1.954 -2.035 1.00 0.00 C ATOM 173 C ASN A 10 -1.204 -1.959 -1.267 1.00 0.00 C ATOM 174 O ASN A 10 -2.207 -2.499 -1.730 1.00 0.00 O ATOM 175 CB ASN A 10 0.797 -3.321 -1.929 1.00 0.00 C ATOM 176 CG ASN A 10 0.142 -4.235 -0.909 1.00 0.00 C ATOM 177 OD1 ASN A 10 -0.462 -5.248 -1.265 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.258 -3.882 0.366 1.00 0.00 N ATOM 0 H ASN A 10 1.576 -1.177 -0.753 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.107 -1.755 -3.084 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.783 -3.806 -2.905 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.843 -3.176 -1.660 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.162 -4.458 1.095 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.767 -3.034 0.616 1.00 0.00 H new ATOM 185 N ILE A 11 -1.184 -1.350 -0.090 1.00 0.00 N ATOM 186 CA ILE A 11 -2.368 -1.275 0.756 1.00 0.00 C ATOM 187 C ILE A 11 -3.409 -0.337 0.159 1.00 0.00 C ATOM 188 O ILE A 11 -4.610 -0.560 0.296 1.00 0.00 O ATOM 189 CB ILE A 11 -2.019 -0.802 2.181 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.867 -1.637 2.750 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.245 -0.888 3.081 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.528 -1.311 4.190 1.00 0.00 C ATOM 0 H ILE A 11 -0.358 -0.899 0.303 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.779 -2.283 0.812 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.699 0.239 2.138 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.126 -2.693 2.678 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.019 -1.483 2.134 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.984 -0.551 4.084 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.036 -0.255 2.680 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.593 -1.920 3.124 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.296 -1.942 4.522 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.236 -0.264 4.267 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.400 -1.492 4.819 1.00 0.00 H new ATOM 204 N THR A 12 -2.940 0.710 -0.510 1.00 0.00 N ATOM 205 CA THR A 12 -3.830 1.682 -1.134 1.00 0.00 C ATOM 206 C THR A 12 -4.618 1.052 -2.280 1.00 0.00 C ATOM 207 O THR A 12 -5.435 1.715 -2.919 1.00 0.00 O ATOM 208 CB THR A 12 -3.045 2.891 -1.676 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.667 2.542 -1.851 1.00 0.00 O ATOM 210 CG2 THR A 12 -3.154 4.077 -0.731 1.00 0.00 C ATOM 0 H THR A 12 -1.947 0.908 -0.634 1.00 0.00 H new ATOM 0 HA THR A 12 -4.521 2.019 -0.362 1.00 0.00 H new ATOM 0 HB THR A 12 -3.475 3.172 -2.637 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.602 1.725 -2.389 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.591 4.918 -1.136 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.201 4.360 -0.622 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.748 3.804 0.243 1.00 0.00 H new ATOM 218 N ASN A 13 -4.366 -0.229 -2.538 1.00 0.00 N ATOM 219 CA ASN A 13 -5.052 -0.943 -3.610 1.00 0.00 C ATOM 220 C ASN A 13 -6.316 -1.629 -3.095 1.00 0.00 C ATOM 221 O ASN A 13 -7.373 -1.546 -3.720 1.00 0.00 O ATOM 222 CB ASN A 13 -4.120 -1.979 -4.242 1.00 0.00 C ATOM 223 CG ASN A 13 -3.025 -1.341 -5.075 1.00 0.00 C ATOM 224 OD1 ASN A 13 -3.056 -1.388 -6.305 1.00 0.00 O ATOM 225 ND2 ASN A 13 -2.047 -0.743 -4.406 1.00 0.00 N ATOM 0 H ASN A 13 -3.692 -0.793 -2.020 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.341 -0.212 -4.366 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.669 -2.585 -3.456 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.703 -2.654 -4.869 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.281 -0.298 -4.912 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.062 -0.728 -3.386 1.00 0.00 H new ATOM 232 N TRP A 14 -6.203 -2.308 -1.954 1.00 0.00 N ATOM 233 CA TRP A 14 -7.346 -3.004 -1.370 1.00 0.00 C ATOM 234 C TRP A 14 -8.052 -2.131 -0.340 1.00 0.00 C ATOM 235 O TRP A 14 -9.281 -2.104 -0.279 1.00 0.00 O ATOM 236 CB TRP A 14 -6.925 -4.335 -0.733 1.00 0.00 C ATOM 237 CG TRP A 14 -5.577 -4.310 -0.079 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.362 -4.300 -0.701 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.307 -4.311 1.328 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.355 -4.287 0.230 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.909 -4.296 1.484 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.113 -4.321 2.470 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.300 -4.291 2.737 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.508 -4.316 3.712 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.113 -4.301 3.837 1.00 0.00 C ATOM 0 H TRP A 14 -5.338 -2.390 -1.420 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.043 -3.218 -2.181 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.670 -4.620 0.010 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.928 -5.108 -1.501 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.215 -4.302 -1.771 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.356 -4.273 0.023 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.189 -4.332 2.383 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.225 -4.280 2.836 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.121 -4.324 4.601 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.670 -4.297 4.822 1.00 0.00 H new ATOM 256 N LEU A 15 -7.274 -1.411 0.463 1.00 0.00 N ATOM 257 CA LEU A 15 -7.845 -0.533 1.477 1.00 0.00 C ATOM 258 C LEU A 15 -8.753 0.499 0.815 1.00 0.00 C ATOM 259 O LEU A 15 -9.809 0.845 1.346 1.00 0.00 O ATOM 260 CB LEU A 15 -6.735 0.151 2.291 1.00 0.00 C ATOM 261 CG LEU A 15 -6.401 1.588 1.887 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.316 2.571 2.597 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.945 1.905 2.190 1.00 0.00 C ATOM 0 H LEU A 15 -6.255 -1.418 0.432 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.441 -1.130 2.167 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.026 0.148 3.341 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.829 -0.449 2.210 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.559 1.685 0.813 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.062 3.587 2.296 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.352 2.362 2.330 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.192 2.470 3.675 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.727 2.932 1.895 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.762 1.787 3.258 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.301 1.224 1.634 1.00 0.00 H new ATOM 275 N TRP A 16 -8.340 0.971 -0.360 1.00 0.00 N ATOM 276 CA TRP A 16 -9.122 1.945 -1.111 1.00 0.00 C ATOM 277 C TRP A 16 -10.449 1.325 -1.525 1.00 0.00 C ATOM 278 O TRP A 16 -11.456 2.016 -1.677 1.00 0.00 O ATOM 279 CB TRP A 16 -8.351 2.404 -2.351 1.00 0.00 C ATOM 280 CG TRP A 16 -8.128 3.885 -2.408 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.565 4.741 -3.377 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.409 4.683 -1.461 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.165 6.023 -3.089 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.454 6.014 -1.918 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.734 4.402 -0.271 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.849 7.060 -1.225 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.133 5.440 0.416 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.195 6.755 -0.062 1.00 0.00 C ATOM 0 H TRP A 16 -7.468 0.693 -0.811 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.310 2.812 -0.478 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.385 1.899 -2.375 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -8.896 2.093 -3.242 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.141 4.452 -4.244 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.365 6.848 -3.655 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.683 3.391 0.106 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -6.894 8.075 -1.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.607 5.234 1.336 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.717 7.545 0.499 1.00 0.00 H new ATOM 299 N TYR A 17 -10.432 0.007 -1.696 1.00 0.00 N ATOM 300 CA TYR A 17 -11.620 -0.741 -2.081 1.00 0.00 C ATOM 301 C TYR A 17 -12.512 -0.973 -0.864 1.00 0.00 C ATOM 302 O TYR A 17 -13.729 -1.114 -0.987 1.00 0.00 O ATOM 303 CB TYR A 17 -11.207 -2.076 -2.721 1.00 0.00 C ATOM 304 CG TYR A 17 -12.056 -3.262 -2.307 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.271 -3.523 -2.929 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.639 -4.120 -1.296 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.046 -4.604 -2.555 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.409 -5.203 -0.917 1.00 0.00 C ATOM 309 CZ TYR A 17 -13.611 -5.441 -1.549 1.00 0.00 C ATOM 310 OH TYR A 17 -14.379 -6.519 -1.174 1.00 0.00 O ATOM 0 H TYR A 17 -9.599 -0.568 -1.572 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.188 -0.166 -2.813 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.252 -1.974 -3.805 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.168 -2.282 -2.463 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.615 -2.870 -3.718 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.698 -3.937 -0.799 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -14.988 -4.793 -3.048 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.071 -5.860 -0.129 1.00 0.00 H new ATOM 0 HH TYR A 17 -13.929 -7.007 -0.453 1.00 0.00 H new ATOM 320 N ILE A 18 -11.891 -1.009 0.310 1.00 0.00 N ATOM 321 CA ILE A 18 -12.614 -1.223 1.557 1.00 0.00 C ATOM 322 C ILE A 18 -13.357 0.039 1.987 1.00 0.00 C ATOM 323 O ILE A 18 -14.460 -0.032 2.528 1.00 0.00 O ATOM 324 CB ILE A 18 -11.658 -1.657 2.687 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.911 -2.932 2.287 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.429 -1.873 3.982 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.677 -3.200 3.121 1.00 0.00 C ATOM 0 H ILE A 18 -10.884 -0.892 0.423 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.337 -2.018 1.375 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.928 -0.864 2.851 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.588 -3.782 2.373 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.622 -2.859 1.239 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.740 -2.179 4.769 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.921 -0.945 4.271 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.179 -2.650 3.834 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.200 -4.119 2.780 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.980 -2.369 3.016 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.961 -3.305 4.168 1.00 0.00 H new