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= -0.148 X(o=-0.15,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.145 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 -3.169 0.439 1.788 1.00 0.00 N ATOM 128 CA TRP A 8 -1.967 -0.368 1.960 1.00 0.00 C ATOM 129 C TRP A 8 -1.388 -0.775 0.608 1.00 0.00 C ATOM 130 O TRP A 8 -0.177 -0.953 0.470 1.00 0.00 O ATOM 131 CB TRP A 8 -2.284 -1.610 2.801 1.00 0.00 C ATOM 132 CG TRP A 8 -2.481 -2.850 1.984 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.653 -3.311 1.464 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.469 -3.777 1.584 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.431 -4.475 0.765 1.00 0.00 N ATOM 136 CE2 TRP A 8 -2.097 -4.780 0.825 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.093 -3.852 1.797 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.392 -5.848 0.276 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.606 -4.909 1.254 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.042 -5.896 0.500 1.00 0.00 C ATOM 0 HA TRP A 8 -1.221 0.231 2.481 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.472 -1.776 3.509 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.184 -1.423 3.386 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.614 -2.833 1.583 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.143 -5.022 0.281 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.416 -3.096 2.377 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.891 -6.610 -0.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.672 -4.977 1.413 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.535 -6.711 0.087 1.00 0.00 H new ATOM 151 N PHE A 9 -2.260 -0.930 -0.385 1.00 0.00 N ATOM 152 CA PHE A 9 -1.830 -1.323 -1.721 1.00 0.00 C ATOM 153 C PHE A 9 -0.901 -0.274 -2.317 1.00 0.00 C ATOM 154 O PHE A 9 -0.111 -0.566 -3.214 1.00 0.00 O ATOM 155 CB PHE A 9 -3.041 -1.535 -2.633 1.00 0.00 C ATOM 156 CG PHE A 9 -3.168 -2.937 -3.171 1.00 0.00 C ATOM 157 CD1 PHE A 9 -2.044 -3.721 -3.396 1.00 0.00 C ATOM 158 CD2 PHE A 9 -4.415 -3.469 -3.454 1.00 0.00 C ATOM 159 CE1 PHE A 9 -2.165 -5.004 -3.893 1.00 0.00 C ATOM 160 CE2 PHE A 9 -4.541 -4.753 -3.951 1.00 0.00 C ATOM 161 CZ PHE A 9 -3.415 -5.521 -4.170 1.00 0.00 C ATOM 0 H PHE A 9 -3.266 -0.790 -0.289 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.284 -2.263 -1.640 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.947 -1.286 -2.080 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.978 -0.840 -3.471 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.064 -3.323 -3.180 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.300 -2.874 -3.284 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.283 -5.602 -4.065 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.520 -5.155 -4.168 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.512 -6.525 -4.557 1.00 0.00 H new ATOM 171 N ASN A 10 -0.995 0.948 -1.803 1.00 0.00 N ATOM 172 CA ASN A 10 -0.155 2.039 -2.275 1.00 0.00 C ATOM 173 C ASN A 10 1.132 2.102 -1.462 1.00 0.00 C ATOM 174 O ASN A 10 2.085 2.785 -1.834 1.00 0.00 O ATOM 175 CB ASN A 10 -0.909 3.370 -2.187 1.00 0.00 C ATOM 176 CG ASN A 10 -0.545 4.170 -0.951 1.00 0.00 C ATOM 177 OD1 ASN A 10 0.021 5.259 -1.047 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.867 3.632 0.219 1.00 0.00 N ATOM 0 H ASN A 10 -1.645 1.206 -1.060 1.00 0.00 H new ATOM 0 HA ASN A 10 0.101 1.856 -3.319 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.694 3.964 -3.075 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.982 3.176 -2.186 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.646 4.124 1.085 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.336 2.727 0.252 1.00 0.00 H new ATOM 185 N ILE A 11 1.144 1.375 -0.349 1.00 0.00 N ATOM 186 CA ILE A 11 2.305 1.332 0.532 1.00 0.00 C ATOM 187 C ILE A 11 3.375 0.394 -0.013 1.00 0.00 C ATOM 188 O ILE A 11 4.566 0.606 0.205 1.00 0.00 O ATOM 189 CB ILE A 11 1.918 0.881 1.955 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.761 1.734 2.485 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.124 0.967 2.883 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.402 1.453 3.931 1.00 0.00 C ATOM 0 H ILE A 11 0.358 0.805 -0.035 1.00 0.00 H new ATOM 0 HA ILE A 11 2.703 2.346 0.577 1.00 0.00 H new ATOM 0 HB ILE A 11 1.589 -0.157 1.918 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.023 2.787 2.384 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.118 1.563 1.863 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.836 0.646 3.884 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.918 0.321 2.509 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.481 1.996 2.921 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.425 2.096 4.232 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.107 0.409 4.036 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.266 1.652 4.566 1.00 0.00 H new ATOM 204 N THR A 12 2.944 -0.642 -0.725 1.00 0.00 N ATOM 205 CA THR A 12 3.870 -1.612 -1.303 1.00 0.00 C ATOM 206 C THR A 12 4.721 -0.980 -2.401 1.00 0.00 C ATOM 207 O THR A 12 5.533 -1.655 -3.034 1.00 0.00 O ATOM 208 CB THR A 12 3.120 -2.825 -1.886 1.00 0.00 C ATOM 209 OG1 THR A 12 1.759 -2.474 -2.163 1.00 0.00 O ATOM 210 CG2 THR A 12 3.160 -4.001 -0.922 1.00 0.00 C ATOM 0 H THR A 12 1.960 -0.832 -0.916 1.00 0.00 H new ATOM 0 HA THR A 12 4.519 -1.947 -0.494 1.00 0.00 H new ATOM 0 HB THR A 12 3.614 -3.118 -2.812 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.290 -3.250 -2.535 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.624 -4.845 -1.356 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.196 -4.285 -0.737 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.689 -3.717 0.019 1.00 0.00 H new ATOM 218 N ASN A 13 4.530 0.318 -2.624 1.00 0.00 N ATOM 219 CA ASN A 13 5.281 1.038 -3.647 1.00 0.00 C ATOM 220 C ASN A 13 6.514 1.715 -3.052 1.00 0.00 C ATOM 221 O ASN A 13 7.605 1.640 -3.618 1.00 0.00 O ATOM 222 CB ASN A 13 4.390 2.083 -4.322 1.00 0.00 C ATOM 223 CG ASN A 13 4.087 1.738 -5.767 1.00 0.00 C ATOM 224 OD1 ASN A 13 4.693 2.287 -6.688 1.00 0.00 O ATOM 225 ND2 ASN A 13 3.145 0.826 -5.972 1.00 0.00 N ATOM 0 H ASN A 13 3.862 0.892 -2.110 1.00 0.00 H new ATOM 0 HA ASN A 13 5.613 0.314 -4.391 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.455 2.171 -3.769 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.879 3.056 -4.279 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.897 0.554 -6.923 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.669 0.397 -5.178 1.00 0.00 H new ATOM 232 N TRP A 14 6.336 2.376 -1.910 1.00 0.00 N ATOM 233 CA TRP A 14 7.443 3.064 -1.250 1.00 0.00 C ATOM 234 C TRP A 14 8.083 2.176 -0.191 1.00 0.00 C ATOM 235 O TRP A 14 9.304 2.176 -0.029 1.00 0.00 O ATOM 236 CB TRP A 14 6.984 4.386 -0.621 1.00 0.00 C ATOM 237 CG TRP A 14 5.606 4.350 -0.030 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.423 4.314 -0.709 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.267 4.370 1.363 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.372 4.300 0.172 1.00 0.00 N ATOM 241 CE2 TRP A 14 3.863 4.335 1.450 1.00 0.00 C ATOM 242 CE3 TRP A 14 6.014 4.409 2.544 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.192 4.340 2.671 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.347 4.413 3.754 1.00 0.00 C ATOM 245 CH2 TRP A 14 3.949 4.378 3.810 1.00 0.00 C ATOM 0 H TRP A 14 5.442 2.450 -1.425 1.00 0.00 H new ATOM 0 HA TRP A 14 8.187 3.289 -2.014 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.692 4.668 0.158 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.019 5.166 -1.381 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.328 4.299 -1.785 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.385 4.269 -0.083 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.093 4.436 2.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.113 4.315 2.717 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.914 4.444 4.673 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.458 4.381 4.772 1.00 0.00 H new ATOM 256 N LEU A 15 7.260 1.414 0.520 1.00 0.00 N ATOM 257 CA LEU A 15 7.764 0.516 1.551 1.00 0.00 C ATOM 258 C LEU A 15 8.695 -0.517 0.925 1.00 0.00 C ATOM 259 O LEU A 15 9.725 -0.871 1.501 1.00 0.00 O ATOM 260 CB LEU A 15 6.603 -0.165 2.292 1.00 0.00 C ATOM 261 CG LEU A 15 6.265 -1.587 1.837 1.00 0.00 C ATOM 262 CD1 LEU A 15 7.152 -2.603 2.540 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.798 -1.895 2.095 1.00 0.00 C ATOM 0 H LEU A 15 6.247 1.400 0.402 1.00 0.00 H new ATOM 0 HA LEU A 15 8.328 1.096 2.282 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.841 -0.191 3.355 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.713 0.454 2.180 1.00 0.00 H new ATOM 0 HG LEU A 15 6.450 -1.654 0.765 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.894 -3.607 2.202 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.197 -2.398 2.306 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.002 -2.534 3.617 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.576 -2.910 1.765 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.590 -1.806 3.161 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.176 -1.190 1.544 1.00 0.00 H new ATOM 275 N TRP A 16 8.330 -0.983 -0.267 1.00 0.00 N ATOM 276 CA TRP A 16 9.135 -1.960 -0.986 1.00 0.00 C ATOM 277 C TRP A 16 10.490 -1.356 -1.327 1.00 0.00 C ATOM 278 O TRP A 16 11.484 -2.066 -1.487 1.00 0.00 O ATOM 279 CB TRP A 16 8.419 -2.396 -2.266 1.00 0.00 C ATOM 280 CG TRP A 16 8.287 -3.882 -2.402 1.00 0.00 C ATOM 281 CD1 TRP A 16 8.852 -4.668 -3.363 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.539 -4.759 -1.552 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.505 -5.982 -3.162 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.699 -6.064 -2.057 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.750 -4.570 -0.414 1.00 0.00 C ATOM 286 CZ2 TRP A 16 7.099 -7.171 -1.461 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.156 -5.669 0.176 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.334 -6.956 -0.348 1.00 0.00 C ATOM 0 H TRP A 16 7.480 -0.698 -0.754 1.00 0.00 H new ATOM 0 HA TRP A 16 9.281 -2.835 -0.353 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.426 -1.948 -2.288 1.00 0.00 H new ATOM 0 HB3 TRP A 16 8.963 -2.007 -3.127 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.480 -4.310 -4.165 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.799 -6.768 -3.741 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.607 -3.582 -0.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.233 -8.164 -1.864 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.544 -5.534 1.056 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.857 -7.795 0.137 1.00 0.00 H new ATOM 299 N TYR A 17 10.510 -0.032 -1.427 1.00 0.00 N ATOM 300 CA TYR A 17 11.726 0.704 -1.739 1.00 0.00 C ATOM 301 C TYR A 17 12.572 0.887 -0.480 1.00 0.00 C ATOM 302 O TYR A 17 13.801 0.911 -0.542 1.00 0.00 O ATOM 303 CB TYR A 17 11.360 2.063 -2.351 1.00 0.00 C ATOM 304 CG TYR A 17 12.282 3.197 -1.957 1.00 0.00 C ATOM 305 CD1 TYR A 17 13.475 3.416 -2.634 1.00 0.00 C ATOM 306 CD2 TYR A 17 11.955 4.051 -0.910 1.00 0.00 C ATOM 307 CE1 TYR A 17 14.317 4.453 -2.279 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.791 5.090 -0.549 1.00 0.00 C ATOM 309 CZ TYR A 17 13.971 5.287 -1.236 1.00 0.00 C ATOM 310 OH TYR A 17 14.806 6.321 -0.881 1.00 0.00 O ATOM 0 H TYR A 17 9.688 0.557 -1.295 1.00 0.00 H new ATOM 0 HA TYR A 17 12.314 0.139 -2.462 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.362 1.971 -3.437 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.343 2.319 -2.055 1.00 0.00 H new ATOM 0 HD1 TYR A 17 13.749 2.765 -3.451 1.00 0.00 H new ATOM 0 HD2 TYR A 17 11.032 3.900 -0.370 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.241 4.610 -2.815 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.522 5.745 0.267 1.00 0.00 H new ATOM 0 HH TYR A 17 14.416 6.813 -0.129 1.00 0.00 H new ATOM 320 N ILE A 18 11.898 1.014 0.660 1.00 0.00 N ATOM 321 CA ILE A 18 12.577 1.194 1.938 1.00 0.00 C ATOM 322 C ILE A 18 13.390 -0.043 2.304 1.00 0.00 C ATOM 323 O ILE A 18 14.610 0.027 2.456 1.00 0.00 O ATOM 324 CB ILE A 18 11.572 1.490 3.070 1.00 0.00 C ATOM 325 CG1 ILE A 18 10.759 2.746 2.745 1.00 0.00 C ATOM 326 CG2 ILE A 18 12.297 1.651 4.399 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.478 2.863 3.542 1.00 0.00 C ATOM 0 H ILE A 18 10.880 0.995 0.724 1.00 0.00 H new ATOM 0 HA ILE A 18 13.247 2.046 1.826 1.00 0.00 H new ATOM 0 HB ILE A 18 10.887 0.647 3.154 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.375 3.626 2.932 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.517 2.747 1.682 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.572 1.859 5.186 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.834 0.732 4.634 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.005 2.477 4.330 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.955 3.777 3.259 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.842 2.002 3.336 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.713 2.895 4.606 1.00 0.00 H new