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= -0.368 X(o=-0.37,f=-0.14) USER MOD Single : A 12 THR OG1 : rot 53:sc= 0.429 USER MOD Single : A 13 ASN : amide:sc= -0.48 X(o=-0.48,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 3.136 -0.650 2.091 1.00 0.00 N ATOM 128 CA TRP A 8 1.931 0.147 2.267 1.00 0.00 C ATOM 129 C TRP A 8 1.426 0.667 0.923 1.00 0.00 C ATOM 130 O TRP A 8 0.231 0.909 0.750 1.00 0.00 O ATOM 131 CB TRP A 8 2.196 1.307 3.237 1.00 0.00 C ATOM 132 CG TRP A 8 2.382 2.635 2.566 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.559 3.192 2.163 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.356 3.571 2.224 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.328 4.421 1.591 1.00 0.00 N ATOM 136 CE2 TRP A 8 1.981 4.675 1.616 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.032 3.580 2.372 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.264 5.778 1.158 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.744 4.673 1.918 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.096 5.759 1.317 1.00 0.00 C ATOM 0 HA TRP A 8 1.155 -0.488 2.695 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.363 1.379 3.937 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.086 1.080 3.823 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.531 2.735 2.276 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.042 5.042 1.210 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.540 2.747 2.834 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.762 6.617 0.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.818 4.690 2.028 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.681 6.599 0.972 1.00 0.00 H new ATOM 151 N PHE A 9 2.343 0.835 -0.026 1.00 0.00 N ATOM 152 CA PHE A 9 1.988 1.322 -1.353 1.00 0.00 C ATOM 153 C PHE A 9 1.055 0.342 -2.053 1.00 0.00 C ATOM 154 O PHE A 9 0.273 0.725 -2.923 1.00 0.00 O ATOM 155 CB PHE A 9 3.246 1.544 -2.194 1.00 0.00 C ATOM 156 CG PHE A 9 3.179 2.766 -3.064 1.00 0.00 C ATOM 157 CD1 PHE A 9 2.628 2.701 -4.334 1.00 0.00 C ATOM 158 CD2 PHE A 9 3.667 3.981 -2.612 1.00 0.00 C ATOM 159 CE1 PHE A 9 2.565 3.825 -5.136 1.00 0.00 C ATOM 160 CE2 PHE A 9 3.608 5.108 -3.409 1.00 0.00 C ATOM 161 CZ PHE A 9 3.055 5.030 -4.673 1.00 0.00 C ATOM 0 H PHE A 9 3.336 0.641 0.100 1.00 0.00 H new ATOM 0 HA PHE A 9 1.469 2.274 -1.240 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.107 1.627 -1.530 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.412 0.669 -2.823 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.243 1.761 -4.701 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.099 4.048 -1.624 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.133 3.761 -6.124 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.994 6.049 -3.045 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.006 5.910 -5.297 1.00 0.00 H new ATOM 171 N ASN A 10 1.137 -0.925 -1.659 1.00 0.00 N ATOM 172 CA ASN A 10 0.293 -1.959 -2.241 1.00 0.00 C ATOM 173 C ASN A 10 -1.031 -2.042 -1.490 1.00 0.00 C ATOM 174 O ASN A 10 -1.995 -2.643 -1.966 1.00 0.00 O ATOM 175 CB ASN A 10 1.018 -3.311 -2.218 1.00 0.00 C ATOM 176 CG ASN A 10 0.162 -4.434 -1.663 1.00 0.00 C ATOM 177 OD1 ASN A 10 -0.467 -5.179 -2.414 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.135 -4.560 -0.341 1.00 0.00 N ATOM 0 H ASN A 10 1.779 -1.259 -0.940 1.00 0.00 H new ATOM 0 HA ASN A 10 0.083 -1.701 -3.279 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.331 -3.566 -3.230 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.923 -3.221 -1.618 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.423 -5.297 0.090 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.672 -3.920 0.243 1.00 0.00 H new ATOM 185 N ILE A 11 -1.068 -1.423 -0.316 1.00 0.00 N ATOM 186 CA ILE A 11 -2.268 -1.413 0.511 1.00 0.00 C ATOM 187 C ILE A 11 -3.310 -0.448 -0.044 1.00 0.00 C ATOM 188 O ILE A 11 -4.508 -0.651 0.130 1.00 0.00 O ATOM 189 CB ILE A 11 -1.949 -1.028 1.971 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.815 -1.904 2.515 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.196 -1.156 2.837 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.515 -1.675 3.984 1.00 0.00 C ATOM 0 H ILE A 11 -0.277 -0.920 0.086 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.669 -2.426 0.494 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.621 0.011 1.997 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.075 -2.952 2.366 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.088 -1.714 1.935 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.956 -0.881 3.864 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.973 -0.493 2.456 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.553 -2.186 2.811 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.298 -2.330 4.296 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.223 -0.636 4.138 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.404 -1.894 4.575 1.00 0.00 H new ATOM 204 N THR A 12 -2.847 0.602 -0.716 1.00 0.00 N ATOM 205 CA THR A 12 -3.748 1.594 -1.296 1.00 0.00 C ATOM 206 C THR A 12 -4.607 0.985 -2.401 1.00 0.00 C ATOM 207 O THR A 12 -5.481 1.651 -2.957 1.00 0.00 O ATOM 208 CB THR A 12 -2.969 2.793 -1.870 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.598 2.433 -2.081 1.00 0.00 O ATOM 210 CG2 THR A 12 -3.045 3.986 -0.930 1.00 0.00 C ATOM 0 H THR A 12 -1.856 0.788 -0.872 1.00 0.00 H new ATOM 0 HA THR A 12 -4.394 1.940 -0.489 1.00 0.00 H new ATOM 0 HB THR A 12 -3.422 3.069 -2.822 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.553 1.620 -2.627 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.488 4.821 -1.356 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.087 4.277 -0.794 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.615 3.717 0.035 1.00 0.00 H new ATOM 218 N ASN A 13 -4.351 -0.281 -2.717 1.00 0.00 N ATOM 219 CA ASN A 13 -5.098 -0.978 -3.758 1.00 0.00 C ATOM 220 C ASN A 13 -6.364 -1.621 -3.195 1.00 0.00 C ATOM 221 O ASN A 13 -7.439 -1.514 -3.787 1.00 0.00 O ATOM 222 CB ASN A 13 -4.222 -2.047 -4.412 1.00 0.00 C ATOM 223 CG ASN A 13 -3.182 -1.455 -5.343 1.00 0.00 C ATOM 224 OD1 ASN A 13 -3.484 -1.089 -6.479 1.00 0.00 O ATOM 225 ND2 ASN A 13 -1.947 -1.360 -4.865 1.00 0.00 N ATOM 0 H ASN A 13 -3.631 -0.845 -2.266 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.391 -0.243 -4.507 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.722 -2.627 -3.636 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.853 -2.738 -4.970 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.204 -0.971 -5.446 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.741 -1.676 -3.917 1.00 0.00 H new ATOM 232 N TRP A 14 -6.231 -2.293 -2.055 1.00 0.00 N ATOM 233 CA TRP A 14 -7.369 -2.956 -1.423 1.00 0.00 C ATOM 234 C TRP A 14 -7.982 -2.082 -0.336 1.00 0.00 C ATOM 235 O TRP A 14 -9.203 -2.024 -0.197 1.00 0.00 O ATOM 236 CB TRP A 14 -6.966 -4.314 -0.840 1.00 0.00 C ATOM 237 CG TRP A 14 -5.590 -4.345 -0.243 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.403 -4.316 -0.916 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.259 -4.430 1.148 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.356 -4.368 -0.032 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.855 -4.441 1.243 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.014 -4.494 2.323 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.191 -4.516 2.464 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.353 -4.569 3.535 1.00 0.00 C ATOM 245 CH2 TRP A 14 -3.954 -4.579 3.598 1.00 0.00 C ATOM 0 H TRP A 14 -5.350 -2.393 -1.551 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.118 -3.121 -2.197 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.688 -4.596 -0.074 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.025 -5.066 -1.627 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.303 -4.260 -1.990 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.367 -4.355 -0.282 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.093 -4.485 2.285 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.112 -4.524 2.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.926 -4.621 4.449 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.468 -4.638 4.561 1.00 0.00 H new ATOM 256 N LEU A 15 -7.136 -1.397 0.428 1.00 0.00 N ATOM 257 CA LEU A 15 -7.620 -0.522 1.488 1.00 0.00 C ATOM 258 C LEU A 15 -8.584 0.504 0.901 1.00 0.00 C ATOM 259 O LEU A 15 -9.576 0.873 1.530 1.00 0.00 O ATOM 260 CB LEU A 15 -6.449 0.164 2.208 1.00 0.00 C ATOM 261 CG LEU A 15 -6.133 1.594 1.766 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.019 2.590 2.497 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.666 1.913 2.009 1.00 0.00 C ATOM 0 H LEU A 15 -6.121 -1.431 0.334 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.152 -1.119 2.229 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.662 0.174 3.277 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.556 -0.444 2.067 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.334 1.674 0.698 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.778 3.601 2.168 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.065 2.376 2.277 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.850 2.508 3.571 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.458 2.934 1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.443 1.813 3.071 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.044 1.221 1.441 1.00 0.00 H new ATOM 275 N TRP A 16 -8.294 0.938 -0.325 1.00 0.00 N ATOM 276 CA TRP A 16 -9.144 1.895 -1.018 1.00 0.00 C ATOM 277 C TRP A 16 -10.521 1.283 -1.227 1.00 0.00 C ATOM 278 O TRP A 16 -11.543 1.967 -1.160 1.00 0.00 O ATOM 279 CB TRP A 16 -8.526 2.277 -2.366 1.00 0.00 C ATOM 280 CG TRP A 16 -8.308 3.750 -2.530 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.806 4.545 -3.523 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.532 4.605 -1.682 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.389 5.842 -3.342 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.606 5.904 -2.219 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.783 4.399 -0.520 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.960 6.990 -1.634 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.143 5.477 0.060 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.235 6.759 -0.497 1.00 0.00 C ATOM 0 H TRP A 16 -7.476 0.640 -0.856 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.236 2.798 -0.414 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.572 1.762 -2.478 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -9.175 1.923 -3.167 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.435 4.204 -4.332 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.624 6.630 -3.945 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.706 3.414 -0.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.029 7.979 -2.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.562 5.329 0.958 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.723 7.581 -0.019 1.00 0.00 H new ATOM 299 N TYR A 17 -10.528 -0.026 -1.462 1.00 0.00 N ATOM 300 CA TYR A 17 -11.762 -0.771 -1.662 1.00 0.00 C ATOM 301 C TYR A 17 -12.526 -0.869 -0.344 1.00 0.00 C ATOM 302 O TYR A 17 -13.755 -0.953 -0.326 1.00 0.00 O ATOM 303 CB TYR A 17 -11.439 -2.171 -2.209 1.00 0.00 C ATOM 304 CG TYR A 17 -12.371 -3.262 -1.723 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.580 -3.506 -2.363 1.00 0.00 C ATOM 306 CD2 TYR A 17 -12.040 -4.047 -0.625 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.433 -4.500 -1.921 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.888 -5.042 -0.178 1.00 0.00 C ATOM 309 CZ TYR A 17 -14.083 -5.264 -0.829 1.00 0.00 C ATOM 310 OH TYR A 17 -14.929 -6.254 -0.387 1.00 0.00 O ATOM 0 H TYR A 17 -9.683 -0.595 -1.518 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.388 -0.251 -2.387 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.473 -2.139 -3.298 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.418 -2.431 -1.929 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.858 -2.910 -3.219 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.105 -3.876 -0.113 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.369 -4.677 -2.429 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.616 -5.643 0.677 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.533 -6.699 0.391 1.00 0.00 H new ATOM 320 N ILE A 18 -11.780 -0.854 0.756 1.00 0.00 N ATOM 321 CA ILE A 18 -12.365 -0.938 2.088 1.00 0.00 C ATOM 322 C ILE A 18 -12.905 0.417 2.534 1.00 0.00 C ATOM 323 O ILE A 18 -13.770 0.496 3.406 1.00 0.00 O ATOM 324 CB ILE A 18 -11.332 -1.435 3.119 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.593 -2.664 2.581 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.012 -1.756 4.443 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.357 -3.026 3.377 1.00 0.00 C ATOM 0 H ILE A 18 -10.762 -0.784 0.750 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.187 -1.652 2.034 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.604 -0.642 3.292 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.275 -3.515 2.578 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.307 -2.481 1.545 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.268 -2.105 5.159 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.495 -0.859 4.831 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -12.760 -2.534 4.289 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.886 -3.905 2.938 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.656 -2.192 3.359 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.638 -3.242 4.408 1.00 0.00 H new