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= -0.118 X(o=-0.12,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0147 USER MOD Single : A 13 ASN : amide:sc= -0.415 X(o=-0.42,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 3.128 0.442 -2.543 1.00 0.00 N ATOM 128 CA TRP A 8 1.922 -0.358 -2.711 1.00 0.00 C ATOM 129 C TRP A 8 1.446 -0.889 -1.360 1.00 0.00 C ATOM 130 O TRP A 8 0.255 -1.134 -1.163 1.00 0.00 O ATOM 131 CB TRP A 8 2.175 -1.507 -3.696 1.00 0.00 C ATOM 132 CG TRP A 8 2.418 -2.829 -3.037 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.623 -3.358 -2.683 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.428 -3.787 -2.653 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.444 -4.591 -2.100 1.00 0.00 N ATOM 136 CE2 TRP A 8 2.103 -4.875 -2.071 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.036 -3.827 -2.745 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.429 -5.992 -1.582 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.632 -4.933 -2.261 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.064 -6.004 -1.685 1.00 0.00 C ATOM 0 HA TRP A 8 1.136 0.274 -3.124 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.317 -1.597 -4.362 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.036 -1.258 -4.316 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.579 -2.879 -2.838 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.187 -5.195 -1.747 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.509 -3.006 -3.187 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.964 -6.818 -1.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.709 -4.974 -2.327 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.487 -6.856 -1.315 1.00 0.00 H new ATOM 151 N PHE A 9 2.385 -1.053 -0.431 1.00 0.00 N ATOM 152 CA PHE A 9 2.064 -1.542 0.906 1.00 0.00 C ATOM 153 C PHE A 9 1.175 -0.542 1.634 1.00 0.00 C ATOM 154 O PHE A 9 0.449 -0.899 2.562 1.00 0.00 O ATOM 155 CB PHE A 9 3.344 -1.783 1.709 1.00 0.00 C ATOM 156 CG PHE A 9 3.358 -3.092 2.447 1.00 0.00 C ATOM 157 CD1 PHE A 9 3.238 -4.291 1.763 1.00 0.00 C ATOM 158 CD2 PHE A 9 3.495 -3.123 3.826 1.00 0.00 C ATOM 159 CE1 PHE A 9 3.253 -5.496 2.439 1.00 0.00 C ATOM 160 CE2 PHE A 9 3.510 -4.325 4.508 1.00 0.00 C ATOM 161 CZ PHE A 9 3.390 -5.513 3.814 1.00 0.00 C ATOM 0 H PHE A 9 3.374 -0.854 -0.580 1.00 0.00 H new ATOM 0 HA PHE A 9 1.529 -2.486 0.808 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.198 -1.748 1.033 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.471 -0.971 2.425 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.131 -4.284 0.688 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.591 -2.197 4.374 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.158 -6.423 1.894 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.615 -4.335 5.583 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.403 -6.453 4.345 1.00 0.00 H new ATOM 171 N ASN A 10 1.235 0.711 1.197 1.00 0.00 N ATOM 172 CA ASN A 10 0.432 1.769 1.793 1.00 0.00 C ATOM 173 C ASN A 10 -0.917 1.864 1.096 1.00 0.00 C ATOM 174 O ASN A 10 -1.845 2.501 1.593 1.00 0.00 O ATOM 175 CB ASN A 10 1.167 3.110 1.708 1.00 0.00 C ATOM 176 CG ASN A 10 0.770 3.914 0.485 1.00 0.00 C ATOM 177 OD1 ASN A 10 0.187 4.992 0.598 1.00 0.00 O ATOM 178 ND2 ASN A 10 1.083 3.389 -0.695 1.00 0.00 N ATOM 0 H ASN A 10 1.833 1.018 0.430 1.00 0.00 H new ATOM 0 HA ASN A 10 0.267 1.529 2.843 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.958 3.693 2.605 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.242 2.931 1.688 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.839 3.883 -1.554 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.567 2.492 -0.742 1.00 0.00 H new ATOM 185 N ILE A 11 -1.013 1.218 -0.061 1.00 0.00 N ATOM 186 CA ILE A 11 -2.244 1.216 -0.839 1.00 0.00 C ATOM 187 C ILE A 11 -3.272 0.279 -0.221 1.00 0.00 C ATOM 188 O ILE A 11 -4.476 0.501 -0.334 1.00 0.00 O ATOM 189 CB ILE A 11 -1.990 0.797 -2.301 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.881 1.659 -2.913 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.273 0.909 -3.113 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.626 1.379 -4.380 1.00 0.00 C ATOM 0 H ILE A 11 -0.250 0.688 -0.481 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.629 2.236 -0.830 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.665 -0.243 -2.319 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.144 2.710 -2.794 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.042 1.496 -2.356 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.079 0.610 -4.143 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.034 0.257 -2.683 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.626 1.940 -3.095 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.172 2.028 -4.741 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.331 0.337 -4.506 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.535 1.570 -4.950 1.00 0.00 H new ATOM 204 N THR A 12 -2.789 -0.767 0.440 1.00 0.00 N ATOM 205 CA THR A 12 -3.666 -1.738 1.083 1.00 0.00 C ATOM 206 C THR A 12 -4.383 -1.120 2.280 1.00 0.00 C ATOM 207 O THR A 12 -5.159 -1.787 2.963 1.00 0.00 O ATOM 208 CB THR A 12 -2.880 -2.976 1.553 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.517 -2.620 1.816 1.00 0.00 O ATOM 210 CG2 THR A 12 -2.926 -4.078 0.505 1.00 0.00 C ATOM 0 H THR A 12 -1.794 -0.964 0.545 1.00 0.00 H new ATOM 0 HA THR A 12 -4.402 -2.044 0.340 1.00 0.00 H new ATOM 0 HB THR A 12 -3.343 -3.346 2.468 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.024 -3.412 2.116 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.364 -4.942 0.860 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.962 -4.368 0.327 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.486 -3.715 -0.424 1.00 0.00 H new ATOM 218 N ASN A 13 -4.113 0.158 2.528 1.00 0.00 N ATOM 219 CA ASN A 13 -4.729 0.869 3.642 1.00 0.00 C ATOM 220 C ASN A 13 -6.021 1.558 3.211 1.00 0.00 C ATOM 221 O ASN A 13 -7.034 1.485 3.907 1.00 0.00 O ATOM 222 CB ASN A 13 -3.755 1.902 4.212 1.00 0.00 C ATOM 223 CG ASN A 13 -2.879 1.326 5.308 1.00 0.00 C ATOM 224 OD1 ASN A 13 -2.660 1.960 6.341 1.00 0.00 O ATOM 225 ND2 ASN A 13 -2.372 0.119 5.087 1.00 0.00 N ATOM 0 H ASN A 13 -3.471 0.722 1.972 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.972 0.138 4.413 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.124 2.284 3.410 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.317 2.748 4.607 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.774 -0.319 5.788 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.580 -0.370 4.216 1.00 0.00 H new ATOM 232 N TRP A 14 -5.981 2.227 2.061 1.00 0.00 N ATOM 233 CA TRP A 14 -7.155 2.927 1.547 1.00 0.00 C ATOM 234 C TRP A 14 -7.905 2.068 0.537 1.00 0.00 C ATOM 235 O TRP A 14 -9.135 2.075 0.501 1.00 0.00 O ATOM 236 CB TRP A 14 -6.770 4.269 0.911 1.00 0.00 C ATOM 237 CG TRP A 14 -5.454 4.256 0.192 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.212 4.211 0.754 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.251 4.306 -1.225 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.250 4.218 -0.225 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.863 4.280 -1.449 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.109 4.366 -2.326 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.314 4.314 -2.729 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.564 4.400 -3.595 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.178 4.374 -3.788 1.00 0.00 C ATOM 0 H TRP A 14 -5.153 2.299 1.470 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.812 3.124 2.394 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.551 4.563 0.210 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.738 5.031 1.690 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.014 4.175 1.815 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.243 4.183 -0.067 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.180 4.385 -2.187 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.245 4.294 -2.880 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.219 4.447 -4.453 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.783 4.402 -4.793 1.00 0.00 H new ATOM 256 N LEU A 15 -7.164 1.322 -0.277 1.00 0.00 N ATOM 257 CA LEU A 15 -7.782 0.454 -1.270 1.00 0.00 C ATOM 258 C LEU A 15 -8.665 -0.573 -0.572 1.00 0.00 C ATOM 259 O LEU A 15 -9.735 -0.928 -1.067 1.00 0.00 O ATOM 260 CB LEU A 15 -6.714 -0.233 -2.137 1.00 0.00 C ATOM 261 CG LEU A 15 -6.353 -1.666 -1.741 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.313 -2.658 -2.379 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.920 -1.985 -2.141 1.00 0.00 C ATOM 0 H LEU A 15 -6.144 1.302 -0.268 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.402 1.058 -1.932 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.061 -0.239 -3.170 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.807 0.371 -2.109 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.439 -1.752 -0.658 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.038 -3.671 -2.084 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.329 -2.446 -2.046 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.260 -2.569 -3.464 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.681 -3.008 -1.852 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.811 -1.878 -3.220 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.240 -1.297 -1.638 1.00 0.00 H new ATOM 275 N TRP A 16 -8.216 -1.026 0.596 1.00 0.00 N ATOM 276 CA TRP A 16 -8.971 -1.990 1.383 1.00 0.00 C ATOM 277 C TRP A 16 -10.291 -1.369 1.815 1.00 0.00 C ATOM 278 O TRP A 16 -11.284 -2.064 2.032 1.00 0.00 O ATOM 279 CB TRP A 16 -8.164 -2.420 2.610 1.00 0.00 C ATOM 280 CG TRP A 16 -7.947 -3.900 2.702 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.341 -4.722 3.717 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.277 -4.733 1.748 1.00 0.00 C ATOM 283 NE1 TRP A 16 -7.963 -6.016 3.452 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.308 -6.048 2.249 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.657 -4.496 0.517 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.742 -7.120 1.563 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.096 -5.561 -0.162 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.142 -6.858 0.362 1.00 0.00 C ATOM 0 H TRP A 16 -7.332 -0.739 1.016 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.170 -2.872 0.774 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.195 -1.921 2.590 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -8.679 -2.081 3.509 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -8.873 -4.402 4.601 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.141 -6.821 4.053 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.617 -3.499 0.104 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -6.776 -8.122 1.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.614 -5.390 -1.113 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.694 -7.669 -0.193 1.00 0.00 H new ATOM 299 N TYR A 17 -10.287 -0.044 1.925 1.00 0.00 N ATOM 300 CA TYR A 17 -11.472 0.705 2.316 1.00 0.00 C ATOM 301 C TYR A 17 -12.417 0.855 1.125 1.00 0.00 C ATOM 302 O TYR A 17 -13.638 0.868 1.284 1.00 0.00 O ATOM 303 CB TYR A 17 -11.061 2.082 2.861 1.00 0.00 C ATOM 304 CG TYR A 17 -11.994 3.211 2.475 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.174 3.433 3.173 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.691 4.054 1.412 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.027 4.463 2.823 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.538 5.087 1.057 1.00 0.00 C ATOM 309 CZ TYR A 17 -13.704 5.287 1.765 1.00 0.00 C ATOM 310 OH TYR A 17 -14.551 6.314 1.415 1.00 0.00 O ATOM 0 H TYR A 17 -9.467 0.536 1.746 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.997 0.162 3.102 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.006 2.027 3.948 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.059 2.317 2.503 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.429 2.791 4.003 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.779 3.899 0.855 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -14.942 4.622 3.375 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.288 5.734 0.229 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.177 6.800 0.651 1.00 0.00 H new ATOM 320 N ILE A 18 -11.838 0.963 -0.068 1.00 0.00 N ATOM 321 CA ILE A 18 -12.618 1.109 -1.293 1.00 0.00 C ATOM 322 C ILE A 18 -13.391 -0.169 -1.607 1.00 0.00 C ATOM 323 O ILE A 18 -14.621 -0.185 -1.575 1.00 0.00 O ATOM 324 CB ILE A 18 -11.713 1.467 -2.491 1.00 0.00 C ATOM 325 CG1 ILE A 18 -11.022 2.812 -2.250 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.521 1.508 -3.782 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.673 2.931 -2.928 1.00 0.00 C ATOM 0 H ILE A 18 -10.828 0.952 -0.212 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.326 1.922 -1.129 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.950 0.695 -2.590 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.670 3.613 -2.606 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.894 2.958 -1.177 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.865 1.762 -4.614 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.972 0.532 -3.960 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.306 2.260 -3.696 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.243 3.909 -2.713 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.008 2.152 -2.554 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.796 2.817 -4.005 1.00 0.00 H new