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= -0.336 X(o=-0.34,f=-0.016) USER MOD Single : A 12 THR OG1 : rot 43:sc= 0.344 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.196 F(o=-1.2,f=-0.2) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 3.153 0.282 -2.456 1.00 0.00 N ATOM 128 CA TRP A 8 1.896 -0.437 -2.616 1.00 0.00 C ATOM 129 C TRP A 8 1.369 -0.899 -1.261 1.00 0.00 C ATOM 130 O TRP A 8 0.168 -1.113 -1.091 1.00 0.00 O ATOM 131 CB TRP A 8 2.085 -1.625 -3.567 1.00 0.00 C ATOM 132 CG TRP A 8 2.270 -2.939 -2.871 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.449 -3.508 -2.492 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.239 -3.844 -2.474 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.213 -4.717 -1.882 1.00 0.00 N ATOM 136 CE2 TRP A 8 1.861 -4.945 -1.859 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.152 -3.827 -2.580 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.136 -6.021 -1.351 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.871 -4.891 -2.077 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.227 -5.977 -1.468 1.00 0.00 C ATOM 0 HA TRP A 8 1.158 0.236 -3.052 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.218 -1.693 -4.224 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.952 -1.436 -4.201 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.425 -3.073 -2.648 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.927 -5.342 -1.508 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.657 -2.995 -3.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.631 -6.859 -0.882 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.948 -4.887 -2.154 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.818 -6.795 -1.084 1.00 0.00 H new ATOM 151 N PHE A 9 2.274 -1.041 -0.297 1.00 0.00 N ATOM 152 CA PHE A 9 1.897 -1.466 1.045 1.00 0.00 C ATOM 153 C PHE A 9 1.008 -0.420 1.703 1.00 0.00 C ATOM 154 O PHE A 9 0.256 -0.722 2.629 1.00 0.00 O ATOM 155 CB PHE A 9 3.140 -1.705 1.901 1.00 0.00 C ATOM 156 CG PHE A 9 2.980 -2.820 2.896 1.00 0.00 C ATOM 157 CD1 PHE A 9 2.433 -2.577 4.145 1.00 0.00 C ATOM 158 CD2 PHE A 9 3.379 -4.109 2.581 1.00 0.00 C ATOM 159 CE1 PHE A 9 2.286 -3.599 5.063 1.00 0.00 C ATOM 160 CE2 PHE A 9 3.234 -5.135 3.495 1.00 0.00 C ATOM 161 CZ PHE A 9 2.687 -4.880 4.737 1.00 0.00 C ATOM 0 H PHE A 9 3.272 -0.868 -0.421 1.00 0.00 H new ATOM 0 HA PHE A 9 1.342 -2.401 0.964 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.983 -1.930 1.248 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.386 -0.786 2.434 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.118 -1.577 4.404 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.808 -4.314 1.611 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.858 -3.397 6.034 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.548 -6.136 3.238 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.573 -5.681 5.452 1.00 0.00 H new ATOM 171 N ASN A 10 1.095 0.812 1.210 1.00 0.00 N ATOM 172 CA ASN A 10 0.292 1.904 1.743 1.00 0.00 C ATOM 173 C ASN A 10 -1.069 1.937 1.063 1.00 0.00 C ATOM 174 O ASN A 10 -2.014 2.546 1.562 1.00 0.00 O ATOM 175 CB ASN A 10 1.018 3.243 1.557 1.00 0.00 C ATOM 176 CG ASN A 10 0.241 4.219 0.691 1.00 0.00 C ATOM 177 OD1 ASN A 10 -0.319 5.197 1.187 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.205 3.958 -0.610 1.00 0.00 N ATOM 0 H ASN A 10 1.713 1.077 0.443 1.00 0.00 H new ATOM 0 HA ASN A 10 0.143 1.739 2.810 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.196 3.693 2.534 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.994 3.062 1.107 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.301 4.579 -1.241 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.683 3.136 -0.979 1.00 0.00 H new ATOM 185 N ILE A 11 -1.151 1.271 -0.081 1.00 0.00 N ATOM 186 CA ILE A 11 -2.386 1.209 -0.851 1.00 0.00 C ATOM 187 C ILE A 11 -3.397 0.275 -0.196 1.00 0.00 C ATOM 188 O ILE A 11 -4.603 0.489 -0.294 1.00 0.00 O ATOM 189 CB ILE A 11 -2.123 0.739 -2.295 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.963 1.533 -2.905 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.383 0.883 -3.138 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.681 1.190 -4.353 1.00 0.00 C ATOM 0 H ILE A 11 -0.371 0.763 -0.498 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.796 2.219 -0.876 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.846 -0.315 -2.278 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.185 2.598 -2.830 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.063 1.353 -2.317 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.181 0.547 -4.155 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.180 0.277 -2.707 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.691 1.928 -3.156 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.153 1.793 -4.714 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.427 0.133 -4.434 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.566 1.397 -4.955 1.00 0.00 H new ATOM 204 N THR A 12 -2.899 -0.757 0.477 1.00 0.00 N ATOM 205 CA THR A 12 -3.766 -1.720 1.150 1.00 0.00 C ATOM 206 C THR A 12 -4.496 -1.079 2.328 1.00 0.00 C ATOM 207 O THR A 12 -5.248 -1.745 3.040 1.00 0.00 O ATOM 208 CB THR A 12 -2.968 -2.933 1.660 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.603 -2.563 1.890 1.00 0.00 O ATOM 210 CG2 THR A 12 -3.025 -4.078 0.659 1.00 0.00 C ATOM 0 H THR A 12 -1.902 -0.949 0.571 1.00 0.00 H new ATOM 0 HA THR A 12 -4.495 -2.055 0.412 1.00 0.00 H new ATOM 0 HB THR A 12 -3.416 -3.265 2.596 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.571 -1.692 2.337 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.454 -4.924 1.041 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.062 -4.378 0.508 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.600 -3.753 -0.291 1.00 0.00 H new ATOM 218 N ASN A 13 -4.269 0.216 2.528 1.00 0.00 N ATOM 219 CA ASN A 13 -4.904 0.947 3.620 1.00 0.00 C ATOM 220 C ASN A 13 -6.183 1.632 3.148 1.00 0.00 C ATOM 221 O ASN A 13 -7.216 1.564 3.815 1.00 0.00 O ATOM 222 CB ASN A 13 -3.940 1.987 4.193 1.00 0.00 C ATOM 223 CG ASN A 13 -2.803 1.355 4.972 1.00 0.00 C ATOM 224 OD1 ASN A 13 -1.578 1.574 4.510 1.00 0.00 O flip ATOM 225 ND2 ASN A 13 -3.023 0.680 5.977 1.00 0.00 N flip ATOM 0 H ASN A 13 -3.649 0.781 1.947 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.163 0.230 4.399 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.530 2.586 3.379 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.489 2.667 4.844 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.981 0.538 6.296 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.247 0.263 6.491 1.00 0.00 H new ATOM 232 N TRP A 14 -6.110 2.292 1.993 1.00 0.00 N ATOM 233 CA TRP A 14 -7.268 2.986 1.438 1.00 0.00 C ATOM 234 C TRP A 14 -8.010 2.096 0.449 1.00 0.00 C ATOM 235 O TRP A 14 -9.240 2.064 0.437 1.00 0.00 O ATOM 236 CB TRP A 14 -6.863 4.303 0.761 1.00 0.00 C ATOM 237 CG TRP A 14 -5.532 4.265 0.069 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.303 4.215 0.660 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.295 4.300 -1.344 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.319 4.204 -0.295 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.901 4.258 -1.534 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.126 4.357 -2.468 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.321 4.274 -2.800 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.548 4.373 -3.723 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.158 4.332 -3.880 1.00 0.00 C ATOM 0 H TRP A 14 -5.265 2.360 1.427 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.934 3.222 2.268 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.629 4.573 0.034 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.845 5.092 1.513 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.130 4.188 1.726 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.316 4.162 -0.112 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.200 4.388 -2.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.249 4.242 -2.924 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.180 4.418 -4.598 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.738 4.346 -4.875 1.00 0.00 H new ATOM 256 N LEU A 15 -7.260 1.366 -0.371 1.00 0.00 N ATOM 257 CA LEU A 15 -7.864 0.469 -1.349 1.00 0.00 C ATOM 258 C LEU A 15 -8.748 -0.550 -0.640 1.00 0.00 C ATOM 259 O LEU A 15 -9.806 -0.926 -1.143 1.00 0.00 O ATOM 260 CB LEU A 15 -6.781 -0.228 -2.187 1.00 0.00 C ATOM 261 CG LEU A 15 -6.428 -1.657 -1.768 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.373 -2.654 -2.417 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.986 -1.978 -2.131 1.00 0.00 C ATOM 0 H LEU A 15 -6.240 1.378 -0.378 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.485 1.053 -2.029 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.108 -0.245 -3.227 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.874 0.376 -2.148 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.538 -1.734 -0.686 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.105 -3.664 -2.107 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.396 -2.439 -2.109 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.296 -2.575 -3.501 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.752 -2.998 -1.826 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.852 -1.882 -3.208 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.319 -1.284 -1.619 1.00 0.00 H new ATOM 275 N TRP A 16 -8.313 -0.977 0.543 1.00 0.00 N ATOM 276 CA TRP A 16 -9.073 -1.935 1.334 1.00 0.00 C ATOM 277 C TRP A 16 -10.395 -1.313 1.759 1.00 0.00 C ATOM 278 O TRP A 16 -11.402 -2.002 1.920 1.00 0.00 O ATOM 279 CB TRP A 16 -8.274 -2.361 2.567 1.00 0.00 C ATOM 280 CG TRP A 16 -8.069 -3.842 2.664 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.504 -4.665 3.662 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.373 -4.676 1.730 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.122 -5.960 3.406 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.427 -5.992 2.225 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.712 -4.437 0.521 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.843 -7.064 1.554 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.134 -5.501 -0.143 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.202 -6.801 0.374 1.00 0.00 C ATOM 0 H TRP A 16 -7.439 -0.674 0.973 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.269 -2.818 0.726 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.302 -1.868 2.548 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -8.790 -2.014 3.462 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.066 -4.345 4.527 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.323 -6.766 3.998 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.655 -3.438 0.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -6.894 -8.067 1.951 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.621 -5.328 -1.077 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.739 -7.612 -0.169 1.00 0.00 H new ATOM 299 N TYR A 17 -10.377 0.006 1.925 1.00 0.00 N ATOM 300 CA TYR A 17 -11.563 0.752 2.317 1.00 0.00 C ATOM 301 C TYR A 17 -12.477 0.956 1.110 1.00 0.00 C ATOM 302 O TYR A 17 -13.697 1.057 1.248 1.00 0.00 O ATOM 303 CB TYR A 17 -11.149 2.102 2.924 1.00 0.00 C ATOM 304 CG TYR A 17 -12.022 3.270 2.513 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.213 3.539 3.176 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.652 4.101 1.463 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.011 4.605 2.804 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.444 5.169 1.086 1.00 0.00 C ATOM 309 CZ TYR A 17 -13.623 5.416 1.759 1.00 0.00 C ATOM 310 OH TYR A 17 -14.415 6.478 1.386 1.00 0.00 O ATOM 0 H TYR A 17 -9.546 0.582 1.792 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.113 0.187 3.069 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.165 2.018 4.011 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.120 2.315 2.636 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.520 2.905 3.995 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.731 3.909 0.933 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -14.934 4.801 3.330 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.142 5.807 0.269 1.00 0.00 H new ATOM 0 HH TYR A 17 -13.998 6.949 0.634 1.00 0.00 H new ATOM 320 N ILE A 18 -11.871 1.011 -0.072 1.00 0.00 N ATOM 321 CA ILE A 18 -12.615 1.199 -1.311 1.00 0.00 C ATOM 322 C ILE A 18 -13.370 -0.070 -1.694 1.00 0.00 C ATOM 323 O ILE A 18 -14.601 -0.081 -1.734 1.00 0.00 O ATOM 324 CB ILE A 18 -11.676 1.602 -2.467 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.919 2.883 -2.110 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.465 1.790 -3.756 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.654 3.084 -2.915 1.00 0.00 C ATOM 0 H ILE A 18 -10.862 0.928 -0.197 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.331 2.002 -1.139 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.953 0.802 -2.623 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.577 3.738 -2.263 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.666 2.862 -1.050 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.786 2.074 -4.560 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.965 0.857 -4.016 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.209 2.574 -3.616 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.171 4.011 -2.608 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.977 2.248 -2.743 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.902 3.138 -3.975 1.00 0.00 H new