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= -0.256 X(o=-0.26,f=-0.022) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0538 USER MOD Single : A 13 ASN : amide:sc= -0.57 X(o=-0.57,f=-0.18) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 2.958 0.296 -1.787 1.00 0.00 N ATOM 128 CA TRP A 8 1.713 -0.458 -1.869 1.00 0.00 C ATOM 129 C TRP A 8 1.207 -0.850 -0.483 1.00 0.00 C ATOM 130 O TRP A 8 0.012 -1.079 -0.294 1.00 0.00 O ATOM 131 CB TRP A 8 1.916 -1.694 -2.748 1.00 0.00 C ATOM 132 CG TRP A 8 2.293 -2.918 -1.980 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.549 -3.328 -1.650 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.396 -3.883 -1.440 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.485 -4.501 -0.933 1.00 0.00 N ATOM 136 CE2 TRP A 8 2.169 -4.862 -0.794 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.010 -4.010 -1.446 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.595 -5.957 -0.154 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.559 -5.090 -0.815 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.230 -6.056 -0.174 1.00 0.00 C ATOM 0 HA TRP A 8 0.952 0.178 -2.322 1.00 0.00 H new ATOM 0 HB2 TRP A 8 0.998 -1.891 -3.301 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.692 -1.483 -3.483 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.460 -2.810 -1.912 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.284 -5.017 -0.566 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.607 -3.273 -1.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.204 -6.700 0.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.634 -5.197 -0.813 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.248 -6.893 0.313 1.00 0.00 H new ATOM 151 N PHE A 9 2.115 -0.918 0.487 1.00 0.00 N ATOM 152 CA PHE A 9 1.739 -1.274 1.850 1.00 0.00 C ATOM 153 C PHE A 9 0.835 -0.201 2.445 1.00 0.00 C ATOM 154 O PHE A 9 0.053 -0.467 3.358 1.00 0.00 O ATOM 155 CB PHE A 9 2.982 -1.455 2.725 1.00 0.00 C ATOM 156 CG PHE A 9 3.324 -2.893 3.014 1.00 0.00 C ATOM 157 CD1 PHE A 9 2.331 -3.820 3.299 1.00 0.00 C ATOM 158 CD2 PHE A 9 4.644 -3.316 3.004 1.00 0.00 C ATOM 159 CE1 PHE A 9 2.650 -5.138 3.567 1.00 0.00 C ATOM 160 CE2 PHE A 9 4.968 -4.632 3.272 1.00 0.00 C ATOM 161 CZ PHE A 9 3.970 -5.544 3.554 1.00 0.00 C ATOM 0 H PHE A 9 3.109 -0.733 0.355 1.00 0.00 H new ATOM 0 HA PHE A 9 1.196 -2.219 1.819 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.832 -0.982 2.233 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.828 -0.932 3.669 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.297 -3.508 3.312 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.429 -2.608 2.784 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.868 -5.850 3.786 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.001 -4.947 3.261 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.221 -6.573 3.764 1.00 0.00 H new ATOM 171 N ASN A 10 0.942 1.013 1.912 1.00 0.00 N ATOM 172 CA ASN A 10 0.129 2.128 2.379 1.00 0.00 C ATOM 173 C ASN A 10 -1.170 2.207 1.586 1.00 0.00 C ATOM 174 O ASN A 10 -2.082 2.954 1.939 1.00 0.00 O ATOM 175 CB ASN A 10 0.901 3.443 2.254 1.00 0.00 C ATOM 176 CG ASN A 10 1.065 3.883 0.813 1.00 0.00 C ATOM 177 OD1 ASN A 10 2.051 3.547 0.157 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.096 4.642 0.311 1.00 0.00 N ATOM 0 H ASN A 10 1.585 1.248 1.156 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.110 1.962 3.429 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.380 4.221 2.811 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.884 3.328 2.710 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.152 4.969 -0.653 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.704 4.897 0.890 1.00 0.00 H new ATOM 185 N ILE A 11 -1.242 1.426 0.512 1.00 0.00 N ATOM 186 CA ILE A 11 -2.426 1.396 -0.340 1.00 0.00 C ATOM 187 C ILE A 11 -3.481 0.457 0.230 1.00 0.00 C ATOM 188 O ILE A 11 -4.676 0.646 0.015 1.00 0.00 O ATOM 189 CB ILE A 11 -2.082 0.953 -1.777 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.904 1.768 -2.319 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.299 1.099 -2.680 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.553 1.455 -3.759 1.00 0.00 C ATOM 0 H ILE A 11 -0.492 0.804 0.211 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.819 2.412 -0.371 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.791 -0.097 -1.759 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.139 2.829 -2.235 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.030 1.585 -1.694 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.042 0.783 -3.691 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.110 0.478 -2.301 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.617 2.141 -2.696 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.290 2.072 -4.070 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.285 0.402 -3.848 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.411 1.666 -4.397 1.00 0.00 H new ATOM 204 N THR A 12 -3.030 -0.554 0.965 1.00 0.00 N ATOM 205 CA THR A 12 -3.934 -1.524 1.573 1.00 0.00 C ATOM 206 C THR A 12 -4.811 -0.872 2.638 1.00 0.00 C ATOM 207 O THR A 12 -5.647 -1.532 3.256 1.00 0.00 O ATOM 208 CB THR A 12 -3.152 -2.686 2.213 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.878 -2.222 2.675 1.00 0.00 O ATOM 210 CG2 THR A 12 -2.952 -3.820 1.219 1.00 0.00 C ATOM 0 H THR A 12 -2.042 -0.723 1.154 1.00 0.00 H new ATOM 0 HA THR A 12 -4.567 -1.911 0.775 1.00 0.00 H new ATOM 0 HB THR A 12 -3.731 -3.062 3.056 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.387 -2.966 3.082 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.397 -4.628 1.696 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.923 -4.191 0.890 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.393 -3.455 0.358 1.00 0.00 H new ATOM 218 N ASN A 13 -4.611 0.424 2.851 1.00 0.00 N ATOM 219 CA ASN A 13 -5.379 1.165 3.844 1.00 0.00 C ATOM 220 C ASN A 13 -6.609 1.818 3.218 1.00 0.00 C ATOM 221 O ASN A 13 -7.710 1.736 3.765 1.00 0.00 O ATOM 222 CB ASN A 13 -4.501 2.232 4.501 1.00 0.00 C ATOM 223 CG ASN A 13 -3.187 1.668 5.008 1.00 0.00 C ATOM 224 OD1 ASN A 13 -3.140 0.566 5.553 1.00 0.00 O ATOM 225 ND2 ASN A 13 -2.111 2.426 4.830 1.00 0.00 N ATOM 0 H ASN A 13 -3.922 0.984 2.348 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.717 0.459 4.602 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.299 3.026 3.782 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.044 2.684 5.331 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.199 2.100 5.151 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.197 3.334 4.373 1.00 0.00 H new ATOM 232 N TRP A 14 -6.420 2.468 2.071 1.00 0.00 N ATOM 233 CA TRP A 14 -7.526 3.131 1.383 1.00 0.00 C ATOM 234 C TRP A 14 -8.134 2.226 0.320 1.00 0.00 C ATOM 235 O TRP A 14 -9.352 2.200 0.145 1.00 0.00 O ATOM 236 CB TRP A 14 -7.079 4.455 0.754 1.00 0.00 C ATOM 237 CG TRP A 14 -5.697 4.432 0.174 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.520 4.403 0.862 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.349 4.457 -1.215 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.462 4.399 -0.010 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.944 4.434 -1.292 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.088 4.492 -2.401 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.265 4.448 -2.507 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.412 4.506 -3.606 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.013 4.483 -3.651 1.00 0.00 C ATOM 0 H TRP A 14 -5.518 2.550 1.601 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.288 3.347 2.132 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.785 4.726 -0.031 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.129 5.238 1.511 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.434 4.386 1.938 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.477 4.374 0.253 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.168 4.508 -2.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.186 4.432 -2.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.972 4.535 -4.529 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.514 4.493 -4.609 1.00 0.00 H new ATOM 256 N LEU A 15 -7.289 1.480 -0.384 1.00 0.00 N ATOM 257 CA LEU A 15 -7.770 0.571 -1.416 1.00 0.00 C ATOM 258 C LEU A 15 -8.706 -0.461 -0.796 1.00 0.00 C ATOM 259 O LEU A 15 -9.688 -0.875 -1.410 1.00 0.00 O ATOM 260 CB LEU A 15 -6.594 -0.108 -2.137 1.00 0.00 C ATOM 261 CG LEU A 15 -6.251 -1.524 -1.671 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.126 -2.547 -2.377 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.780 -1.824 -1.917 1.00 0.00 C ATOM 0 H LEU A 15 -6.277 1.487 -0.260 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.325 1.141 -2.161 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.818 -0.142 -3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.709 0.517 -2.016 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.443 -1.588 -0.600 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.866 -3.548 -2.032 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.174 -2.346 -2.153 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.966 -2.482 -3.453 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.554 -2.835 -1.580 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.565 -1.740 -2.982 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.166 -1.112 -1.366 1.00 0.00 H new ATOM 275 N TRP A 16 -8.401 -0.857 0.438 1.00 0.00 N ATOM 276 CA TRP A 16 -9.223 -1.821 1.157 1.00 0.00 C ATOM 277 C TRP A 16 -10.588 -1.212 1.449 1.00 0.00 C ATOM 278 O TRP A 16 -11.578 -1.921 1.633 1.00 0.00 O ATOM 279 CB TRP A 16 -8.542 -2.232 2.464 1.00 0.00 C ATOM 280 CG TRP A 16 -8.321 -3.708 2.584 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.844 -4.539 3.531 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.514 -4.529 1.732 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.418 -5.827 3.318 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.599 -5.847 2.219 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.730 -4.277 0.604 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.929 -6.908 1.616 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.065 -5.331 0.006 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.169 -6.632 0.512 1.00 0.00 C ATOM 0 H TRP A 16 -7.590 -0.524 0.959 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.350 -2.709 0.538 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.582 -1.722 2.540 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -9.150 -1.894 3.303 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.498 -4.229 4.332 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.670 -6.637 3.885 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.645 -3.277 0.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.006 -7.912 2.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.455 -5.148 -0.866 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.639 -7.434 0.021 1.00 0.00 H new ATOM 299 N TYR A 17 -10.623 0.117 1.480 1.00 0.00 N ATOM 300 CA TYR A 17 -11.852 0.856 1.736 1.00 0.00 C ATOM 301 C TYR A 17 -12.662 0.990 0.448 1.00 0.00 C ATOM 302 O TYR A 17 -13.885 1.126 0.480 1.00 0.00 O ATOM 303 CB TYR A 17 -11.512 2.238 2.318 1.00 0.00 C ATOM 304 CG TYR A 17 -12.403 3.365 1.836 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.636 3.604 2.429 1.00 0.00 C ATOM 306 CD2 TYR A 17 -12.007 4.192 0.791 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.450 4.634 1.995 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.815 5.224 0.352 1.00 0.00 C ATOM 309 CZ TYR A 17 -14.034 5.440 0.956 1.00 0.00 C ATOM 310 OH TYR A 17 -14.841 6.467 0.523 1.00 0.00 O ATOM 0 H TYR A 17 -9.805 0.708 1.329 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.458 0.313 2.462 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.573 2.184 3.405 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.478 2.478 2.068 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.965 2.975 3.243 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.052 4.025 0.314 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.406 4.806 2.467 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.492 5.858 -0.461 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.402 6.940 -0.215 1.00 0.00 H new ATOM 320 N ILE A 18 -11.964 0.942 -0.683 1.00 0.00 N ATOM 321 CA ILE A 18 -12.606 1.052 -1.987 1.00 0.00 C ATOM 322 C ILE A 18 -13.250 -0.270 -2.394 1.00 0.00 C ATOM 323 O ILE A 18 -14.457 -0.338 -2.626 1.00 0.00 O ATOM 324 CB ILE A 18 -11.598 1.478 -3.073 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.828 2.723 -2.624 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.317 1.741 -4.388 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.525 2.933 -3.367 1.00 0.00 C ATOM 0 H ILE A 18 -10.951 0.827 -0.721 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.378 1.816 -1.899 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.886 0.667 -3.225 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.460 3.600 -2.762 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.619 2.645 -1.557 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.593 2.041 -5.145 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.826 0.833 -4.712 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.048 2.537 -4.250 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.035 3.833 -2.996 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.873 2.074 -3.209 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.727 3.043 -4.432 1.00 0.00 H new