USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=4 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 :FLIP amide:sc= -0.347 F(o=-1.6,f=-0.35) USER MOD Single : A 12 THR OG1 : rot 48:sc= 0.5 USER MOD Single : A 13 ASN :FLIP amide:sc= 0 F(o=-0.88,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 -3.121 0.995 1.700 1.00 0.00 N ATOM 128 CA TRP A 8 -1.930 0.192 1.947 1.00 0.00 C ATOM 129 C TRP A 8 -1.392 -0.385 0.640 1.00 0.00 C ATOM 130 O TRP A 8 -0.208 -0.705 0.533 1.00 0.00 O ATOM 131 CB TRP A 8 -2.242 -0.923 2.953 1.00 0.00 C ATOM 132 CG TRP A 8 -2.513 -2.252 2.322 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.721 -2.741 1.926 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.550 -3.261 2.016 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.568 -3.998 1.389 1.00 0.00 N ATOM 136 CE2 TRP A 8 -2.241 -4.338 1.433 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.167 -3.354 2.179 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.593 -5.496 1.012 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.475 -4.500 1.762 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.236 -5.559 1.183 1.00 0.00 C ATOM 0 HA TRP A 8 -1.158 0.832 2.374 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.403 -1.023 3.641 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.108 -0.631 3.547 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.661 -2.218 2.020 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.319 -4.581 1.019 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.390 -2.543 2.624 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.140 -6.314 0.567 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.545 -4.583 1.884 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.297 -6.443 0.865 1.00 0.00 H new ATOM 151 N PHE A 9 -2.268 -0.505 -0.354 1.00 0.00 N ATOM 152 CA PHE A 9 -1.876 -1.033 -1.655 1.00 0.00 C ATOM 153 C PHE A 9 -0.864 -0.110 -2.321 1.00 0.00 C ATOM 154 O PHE A 9 -0.030 -0.551 -3.112 1.00 0.00 O ATOM 155 CB PHE A 9 -3.100 -1.201 -2.557 1.00 0.00 C ATOM 156 CG PHE A 9 -2.978 -2.345 -3.521 1.00 0.00 C ATOM 157 CD1 PHE A 9 -2.286 -2.193 -4.712 1.00 0.00 C ATOM 158 CD2 PHE A 9 -3.553 -3.574 -3.237 1.00 0.00 C ATOM 159 CE1 PHE A 9 -2.171 -3.243 -5.602 1.00 0.00 C ATOM 160 CE2 PHE A 9 -3.441 -4.628 -4.123 1.00 0.00 C ATOM 161 CZ PHE A 9 -2.749 -4.463 -5.307 1.00 0.00 C ATOM 0 H PHE A 9 -3.251 -0.244 -0.283 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.416 -2.009 -1.502 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.982 -1.352 -1.935 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.259 -0.279 -3.117 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.831 -1.242 -4.947 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.095 -3.709 -2.313 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.630 -3.111 -6.527 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.894 -5.580 -3.890 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.660 -5.286 -6.001 1.00 0.00 H new ATOM 171 N ASN A 10 -0.940 1.173 -1.987 1.00 0.00 N ATOM 172 CA ASN A 10 -0.027 2.163 -2.541 1.00 0.00 C ATOM 173 C ASN A 10 1.253 2.219 -1.720 1.00 0.00 C ATOM 174 O ASN A 10 2.236 2.842 -2.120 1.00 0.00 O ATOM 175 CB ASN A 10 -0.690 3.542 -2.573 1.00 0.00 C ATOM 176 CG ASN A 10 -1.043 4.046 -1.186 1.00 0.00 C ATOM 177 OD1 ASN A 10 -0.035 4.481 -0.439 1.00 0.00 O flip ATOM 178 ND2 ASN A 10 -2.209 4.045 -0.791 1.00 0.00 N flip ATOM 0 H ASN A 10 -1.626 1.552 -1.334 1.00 0.00 H new ATOM 0 HA ASN A 10 0.222 1.870 -3.561 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.020 4.253 -3.055 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.594 3.494 -3.180 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.953 3.702 -1.398 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.431 4.388 0.144 1.00 0.00 H new ATOM 185 N ILE A 11 1.229 1.560 -0.567 1.00 0.00 N ATOM 186 CA ILE A 11 2.381 1.525 0.323 1.00 0.00 C ATOM 187 C ILE A 11 3.398 0.488 -0.137 1.00 0.00 C ATOM 188 O ILE A 11 4.596 0.636 0.094 1.00 0.00 O ATOM 189 CB ILE A 11 1.960 1.219 1.776 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.865 2.196 2.223 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.167 1.288 2.704 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.490 2.073 3.687 1.00 0.00 C ATOM 0 H ILE A 11 0.420 1.041 -0.227 1.00 0.00 H new ATOM 0 HA ILE A 11 2.839 2.513 0.290 1.00 0.00 H new ATOM 0 HB ILE A 11 1.557 0.207 1.823 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.200 3.215 2.029 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.025 2.031 1.615 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.854 1.070 3.725 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.911 0.556 2.388 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.601 2.287 2.663 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.290 2.797 3.925 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.123 1.066 3.885 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.367 2.268 4.305 1.00 0.00 H new ATOM 204 N THR A 12 2.915 -0.559 -0.799 1.00 0.00 N ATOM 205 CA THR A 12 3.787 -1.618 -1.298 1.00 0.00 C ATOM 206 C THR A 12 4.688 -1.107 -2.419 1.00 0.00 C ATOM 207 O THR A 12 5.485 -1.859 -2.979 1.00 0.00 O ATOM 208 CB THR A 12 2.973 -2.818 -1.817 1.00 0.00 C ATOM 209 OG1 THR A 12 1.648 -2.400 -2.165 1.00 0.00 O ATOM 210 CG2 THR A 12 2.901 -3.917 -0.767 1.00 0.00 C ATOM 0 H THR A 12 1.925 -0.697 -1.002 1.00 0.00 H new ATOM 0 HA THR A 12 4.403 -1.941 -0.459 1.00 0.00 H new ATOM 0 HB THR A 12 3.474 -3.211 -2.702 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.694 -1.587 -2.710 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.321 -4.754 -1.156 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.908 -4.255 -0.524 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.422 -3.530 0.132 1.00 0.00 H new ATOM 218 N ASN A 13 4.552 0.176 -2.744 1.00 0.00 N ATOM 219 CA ASN A 13 5.350 0.788 -3.800 1.00 0.00 C ATOM 220 C ASN A 13 6.618 1.431 -3.240 1.00 0.00 C ATOM 221 O ASN A 13 7.699 1.281 -3.810 1.00 0.00 O ATOM 222 CB ASN A 13 4.523 1.835 -4.548 1.00 0.00 C ATOM 223 CG ASN A 13 3.659 1.223 -5.635 1.00 0.00 C ATOM 224 OD1 ASN A 13 3.016 0.104 -5.321 1.00 0.00 O flip ATOM 225 ND2 ASN A 13 3.570 1.750 -6.743 1.00 0.00 N flip ATOM 0 H ASN A 13 3.896 0.812 -2.290 1.00 0.00 H new ATOM 0 HA ASN A 13 5.647 -0.000 -4.492 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.888 2.366 -3.839 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.192 2.573 -4.992 1.00 0.00 H new ATOM 0 HD21 ASN A 13 4.082 2.610 -6.941 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.985 1.327 -7.463 1.00 0.00 H new ATOM 232 N TRP A 14 6.485 2.146 -2.124 1.00 0.00 N ATOM 233 CA TRP A 14 7.633 2.804 -1.505 1.00 0.00 C ATOM 234 C TRP A 14 8.207 1.958 -0.377 1.00 0.00 C ATOM 235 O TRP A 14 9.421 1.923 -0.175 1.00 0.00 O ATOM 236 CB TRP A 14 7.267 4.196 -0.979 1.00 0.00 C ATOM 237 CG TRP A 14 5.886 4.299 -0.406 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.712 4.304 -1.098 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.538 4.433 0.977 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.654 4.425 -0.233 1.00 0.00 N ATOM 241 CE2 TRP A 14 4.135 4.509 1.047 1.00 0.00 C ATOM 242 CE3 TRP A 14 6.277 4.493 2.162 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.456 4.644 2.255 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.602 4.627 3.361 1.00 0.00 C ATOM 245 CH2 TRP A 14 4.204 4.702 3.400 1.00 0.00 C ATOM 0 H TRP A 14 5.601 2.284 -1.634 1.00 0.00 H new ATOM 0 HA TRP A 14 8.392 2.919 -2.279 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.987 4.482 -0.213 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.364 4.915 -1.792 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.627 4.224 -2.172 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.670 4.449 -0.499 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.355 4.436 2.141 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.378 4.701 2.288 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.162 4.675 4.283 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.706 4.808 4.353 1.00 0.00 H new ATOM 256 N LEU A 15 7.335 1.270 0.352 1.00 0.00 N ATOM 257 CA LEU A 15 7.776 0.418 1.447 1.00 0.00 C ATOM 258 C LEU A 15 8.670 -0.692 0.905 1.00 0.00 C ATOM 259 O LEU A 15 9.620 -1.117 1.562 1.00 0.00 O ATOM 260 CB LEU A 15 6.572 -0.158 2.207 1.00 0.00 C ATOM 261 CG LEU A 15 6.164 -1.581 1.827 1.00 0.00 C ATOM 262 CD1 LEU A 15 6.964 -2.596 2.625 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.673 -1.787 2.050 1.00 0.00 C ATOM 0 H LEU A 15 6.326 1.286 0.205 1.00 0.00 H new ATOM 0 HA LEU A 15 8.353 1.015 2.153 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.796 -0.137 3.274 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.717 0.500 2.048 1.00 0.00 H new ATOM 0 HG LEU A 15 6.378 -1.728 0.768 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.660 -3.603 2.341 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.026 -2.466 2.418 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.781 -2.448 3.689 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.401 -2.806 1.774 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.436 -1.620 3.101 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.112 -1.083 1.435 1.00 0.00 H new ATOM 275 N TRP A 16 8.369 -1.138 -0.313 1.00 0.00 N ATOM 276 CA TRP A 16 9.156 -2.177 -0.964 1.00 0.00 C ATOM 277 C TRP A 16 10.550 -1.643 -1.261 1.00 0.00 C ATOM 278 O TRP A 16 11.508 -2.402 -1.406 1.00 0.00 O ATOM 279 CB TRP A 16 8.478 -2.626 -2.260 1.00 0.00 C ATOM 280 CG TRP A 16 8.162 -4.090 -2.296 1.00 0.00 C ATOM 281 CD1 TRP A 16 8.610 -5.002 -3.206 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.325 -4.810 -1.384 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.106 -6.247 -2.915 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.314 -6.155 -1.800 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.585 -4.450 -0.254 1.00 0.00 C ATOM 286 CZ2 TRP A 16 6.593 -7.138 -1.127 1.00 0.00 C ATOM 287 CZ3 TRP A 16 5.870 -5.426 0.413 1.00 0.00 C ATOM 288 CH2 TRP A 16 5.879 -6.756 -0.024 1.00 0.00 C ATOM 0 H TRP A 16 7.585 -0.794 -0.867 1.00 0.00 H new ATOM 0 HA TRP A 16 9.231 -3.037 -0.299 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.556 -2.060 -2.392 1.00 0.00 H new ATOM 0 HB3 TRP A 16 9.125 -2.382 -3.102 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.265 -4.778 -4.035 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.291 -7.100 -3.443 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.572 -3.427 0.092 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.597 -8.164 -1.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.294 -5.158 1.287 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.311 -7.496 0.521 1.00 0.00 H new ATOM 299 N TYR A 17 10.643 -0.320 -1.338 1.00 0.00 N ATOM 300 CA TYR A 17 11.904 0.356 -1.603 1.00 0.00 C ATOM 301 C TYR A 17 12.678 0.548 -0.301 1.00 0.00 C ATOM 302 O TYR A 17 13.910 0.567 -0.293 1.00 0.00 O ATOM 303 CB TYR A 17 11.635 1.707 -2.284 1.00 0.00 C ATOM 304 CG TYR A 17 12.554 2.827 -1.841 1.00 0.00 C ATOM 305 CD1 TYR A 17 13.819 2.975 -2.394 1.00 0.00 C ATOM 306 CD2 TYR A 17 12.151 3.739 -0.872 1.00 0.00 C ATOM 307 CE1 TYR A 17 14.658 3.998 -1.994 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.984 4.764 -0.466 1.00 0.00 C ATOM 309 CZ TYR A 17 14.236 4.889 -1.031 1.00 0.00 C ATOM 310 OH TYR A 17 15.068 5.910 -0.632 1.00 0.00 O ATOM 0 H TYR A 17 9.850 0.310 -1.219 1.00 0.00 H new ATOM 0 HA TYR A 17 12.509 -0.255 -2.273 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.730 1.581 -3.363 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.604 2.000 -2.087 1.00 0.00 H new ATOM 0 HD1 TYR A 17 14.153 2.279 -3.149 1.00 0.00 H new ATOM 0 HD2 TYR A 17 11.170 3.645 -0.429 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.639 4.099 -2.434 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.657 5.463 0.289 1.00 0.00 H new ATOM 0 HH TYR A 17 14.619 6.449 0.052 1.00 0.00 H new ATOM 320 N ILE A 18 11.940 0.686 0.796 1.00 0.00 N ATOM 321 CA ILE A 18 12.543 0.876 2.110 1.00 0.00 C ATOM 322 C ILE A 18 13.191 -0.412 2.610 1.00 0.00 C ATOM 323 O ILE A 18 14.364 -0.423 2.984 1.00 0.00 O ATOM 324 CB ILE A 18 11.498 1.348 3.141 1.00 0.00 C ATOM 325 CG1 ILE A 18 10.816 2.629 2.657 1.00 0.00 C ATOM 326 CG2 ILE A 18 12.150 1.568 4.498 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.483 2.894 3.322 1.00 0.00 C ATOM 0 H ILE A 18 10.920 0.670 0.800 1.00 0.00 H new ATOM 0 HA ILE A 18 13.309 1.644 2.001 1.00 0.00 H new ATOM 0 HB ILE A 18 10.740 0.572 3.248 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.479 3.475 2.840 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.669 2.567 1.579 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.398 1.901 5.213 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.592 0.634 4.845 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.927 2.327 4.409 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.058 3.818 2.930 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.803 2.067 3.117 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.626 2.989 4.398 1.00 0.00 H new