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= -0.379 X(o=-0.38,f=0) USER MOD Single : A 12 THR OG1 : rot 50:sc= 0.2 USER MOD Single : A 13 ASN : amide:sc= -0.0375 X(o=-0.037,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 -3.126 -0.147 -2.325 1.00 0.00 N ATOM 128 CA TRP A 8 -1.899 0.631 -2.429 1.00 0.00 C ATOM 129 C TRP A 8 -1.440 1.099 -1.050 1.00 0.00 C ATOM 130 O TRP A 8 -0.255 1.355 -0.833 1.00 0.00 O ATOM 131 CB TRP A 8 -2.108 1.825 -3.371 1.00 0.00 C ATOM 132 CG TRP A 8 -2.316 3.128 -2.662 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.507 3.677 -2.290 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.300 4.042 -2.238 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.295 4.880 -1.659 1.00 0.00 N ATOM 136 CE2 TRP A 8 -1.947 5.125 -1.615 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.094 4.046 -2.324 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.244 6.203 -1.081 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.790 5.114 -1.795 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.121 6.180 -1.179 1.00 0.00 C ATOM 0 HA TRP A 8 -1.117 -0.004 -2.845 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.242 1.914 -4.027 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.971 1.627 -4.007 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.475 3.232 -2.465 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.022 5.490 -1.285 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.618 3.228 -2.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.757 7.027 -0.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.868 5.128 -1.857 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.694 7.000 -0.773 1.00 0.00 H new ATOM 151 N PHE A 9 -2.386 1.204 -0.123 1.00 0.00 N ATOM 152 CA PHE A 9 -2.083 1.634 1.236 1.00 0.00 C ATOM 153 C PHE A 9 -1.192 0.614 1.929 1.00 0.00 C ATOM 154 O PHE A 9 -0.492 0.935 2.890 1.00 0.00 O ATOM 155 CB PHE A 9 -3.378 1.828 2.031 1.00 0.00 C ATOM 156 CG PHE A 9 -3.280 2.846 3.137 1.00 0.00 C ATOM 157 CD1 PHE A 9 -2.491 3.979 2.999 1.00 0.00 C ATOM 158 CD2 PHE A 9 -3.986 2.668 4.316 1.00 0.00 C ATOM 159 CE1 PHE A 9 -2.409 4.912 4.015 1.00 0.00 C ATOM 160 CE2 PHE A 9 -3.908 3.597 5.335 1.00 0.00 C ATOM 161 CZ PHE A 9 -3.119 4.721 5.185 1.00 0.00 C ATOM 0 H PHE A 9 -3.371 0.997 -0.289 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.553 2.585 1.188 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.170 2.129 1.345 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.674 0.871 2.460 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.934 4.134 2.087 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.605 1.792 4.440 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.791 5.789 3.895 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.464 3.445 6.249 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.057 5.449 5.980 1.00 0.00 H new ATOM 171 N ASN A 10 -1.220 -0.616 1.429 1.00 0.00 N ATOM 172 CA ASN A 10 -0.410 -1.686 1.993 1.00 0.00 C ATOM 173 C ASN A 10 0.924 -1.790 1.266 1.00 0.00 C ATOM 174 O ASN A 10 1.841 -2.472 1.723 1.00 0.00 O ATOM 175 CB ASN A 10 -1.160 -3.019 1.917 1.00 0.00 C ATOM 176 CG ASN A 10 -0.775 -3.838 0.699 1.00 0.00 C ATOM 177 OD1 ASN A 10 -0.304 -4.968 0.821 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.971 -3.267 -0.484 1.00 0.00 N ATOM 0 H ASN A 10 -1.795 -0.896 0.634 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.215 -1.453 3.040 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.957 -3.598 2.818 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.233 -2.827 1.897 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.728 -3.768 -1.339 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.364 -2.327 -0.538 1.00 0.00 H new ATOM 185 N ILE A 11 1.024 -1.105 0.132 1.00 0.00 N ATOM 186 CA ILE A 11 2.246 -1.114 -0.660 1.00 0.00 C ATOM 187 C ILE A 11 3.294 -0.186 -0.057 1.00 0.00 C ATOM 188 O ILE A 11 4.492 -0.429 -0.178 1.00 0.00 O ATOM 189 CB ILE A 11 1.981 -0.700 -2.122 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.821 -1.517 -2.702 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.243 -0.879 -2.957 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.561 -1.260 -4.173 1.00 0.00 C ATOM 0 H ILE A 11 0.272 -0.537 -0.259 1.00 0.00 H new ATOM 0 HA ILE A 11 2.621 -2.138 -0.650 1.00 0.00 H new ATOM 0 HB ILE A 11 1.702 0.353 -2.147 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.030 -2.577 -2.560 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.085 -1.293 -2.139 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.043 -0.583 -3.987 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.040 -0.257 -2.549 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.550 -1.925 -2.933 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.274 -1.875 -4.508 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.319 -0.208 -4.321 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.451 -1.512 -4.749 1.00 0.00 H new ATOM 204 N THR A 12 2.835 0.874 0.601 1.00 0.00 N ATOM 205 CA THR A 12 3.739 1.833 1.229 1.00 0.00 C ATOM 206 C THR A 12 4.510 1.191 2.379 1.00 0.00 C ATOM 207 O THR A 12 5.347 1.833 3.012 1.00 0.00 O ATOM 208 CB THR A 12 2.973 3.058 1.765 1.00 0.00 C ATOM 209 OG1 THR A 12 1.587 2.734 1.935 1.00 0.00 O ATOM 210 CG2 THR A 12 3.107 4.241 0.817 1.00 0.00 C ATOM 0 H THR A 12 1.845 1.091 0.713 1.00 0.00 H new ATOM 0 HA THR A 12 4.440 2.157 0.459 1.00 0.00 H new ATOM 0 HB THR A 12 3.404 3.333 2.728 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.506 1.895 2.435 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.558 5.093 1.218 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.159 4.505 0.711 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.700 3.974 -0.158 1.00 0.00 H new ATOM 218 N ASN A 13 4.217 -0.078 2.645 1.00 0.00 N ATOM 219 CA ASN A 13 4.878 -0.808 3.721 1.00 0.00 C ATOM 220 C ASN A 13 6.128 -1.529 3.218 1.00 0.00 C ATOM 221 O ASN A 13 7.191 -1.440 3.833 1.00 0.00 O ATOM 222 CB ASN A 13 3.911 -1.816 4.347 1.00 0.00 C ATOM 223 CG ASN A 13 2.914 -1.159 5.282 1.00 0.00 C ATOM 224 OD1 ASN A 13 3.139 -1.074 6.489 1.00 0.00 O ATOM 225 ND2 ASN A 13 1.802 -0.691 4.726 1.00 0.00 N ATOM 0 H ASN A 13 3.525 -0.623 2.130 1.00 0.00 H new ATOM 0 HA ASN A 13 5.185 -0.085 4.477 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.373 -2.338 3.556 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.479 -2.567 4.896 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.093 -0.240 5.304 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.657 -0.783 3.721 1.00 0.00 H new ATOM 232 N TRP A 14 5.999 -2.247 2.102 1.00 0.00 N ATOM 233 CA TRP A 14 7.130 -2.980 1.536 1.00 0.00 C ATOM 234 C TRP A 14 7.855 -2.151 0.483 1.00 0.00 C ATOM 235 O TRP A 14 9.081 -2.200 0.384 1.00 0.00 O ATOM 236 CB TRP A 14 6.684 -4.318 0.932 1.00 0.00 C ATOM 237 CG TRP A 14 5.355 -4.274 0.241 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.127 -4.205 0.831 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.119 -4.318 -1.172 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.143 -4.192 -0.125 1.00 0.00 N ATOM 241 CE2 TRP A 14 3.726 -4.262 -1.363 1.00 0.00 C ATOM 242 CE3 TRP A 14 5.949 -4.394 -2.293 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.147 -4.282 -2.630 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.374 -4.414 -3.549 1.00 0.00 C ATOM 245 CH2 TRP A 14 3.984 -4.358 -3.709 1.00 0.00 C ATOM 0 H TRP A 14 5.130 -2.336 1.576 1.00 0.00 H new ATOM 0 HA TRP A 14 7.821 -3.183 2.354 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.439 -4.651 0.220 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.643 -5.065 1.725 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.954 -4.166 1.896 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.141 -4.139 0.056 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.022 -4.436 -2.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.075 -4.239 -2.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.007 -4.474 -4.422 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.565 -4.375 -4.704 1.00 0.00 H new ATOM 256 N LEU A 15 7.101 -1.384 -0.296 1.00 0.00 N ATOM 257 CA LEU A 15 7.696 -0.543 -1.326 1.00 0.00 C ATOM 258 C LEU A 15 8.654 0.455 -0.686 1.00 0.00 C ATOM 259 O LEU A 15 9.694 0.788 -1.253 1.00 0.00 O ATOM 260 CB LEU A 15 6.607 0.177 -2.134 1.00 0.00 C ATOM 261 CG LEU A 15 6.332 1.627 -1.735 1.00 0.00 C ATOM 262 CD1 LEU A 15 7.283 2.569 -2.454 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.888 2.000 -2.035 1.00 0.00 C ATOM 0 H LEU A 15 6.084 -1.327 -0.235 1.00 0.00 H new ATOM 0 HA LEU A 15 8.259 -1.171 -2.017 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.889 0.157 -3.187 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.679 -0.388 -2.042 1.00 0.00 H new ATOM 0 HG LEU A 15 6.497 1.723 -0.662 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.071 3.596 -2.157 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.311 2.319 -2.191 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.150 2.468 -3.531 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.712 3.036 -1.744 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.697 1.885 -3.102 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.219 1.347 -1.474 1.00 0.00 H new ATOM 275 N TRP A 16 8.299 0.913 0.512 1.00 0.00 N ATOM 276 CA TRP A 16 9.129 1.855 1.249 1.00 0.00 C ATOM 277 C TRP A 16 10.435 1.182 1.648 1.00 0.00 C ATOM 278 O TRP A 16 11.452 1.839 1.866 1.00 0.00 O ATOM 279 CB TRP A 16 8.391 2.349 2.495 1.00 0.00 C ATOM 280 CG TRP A 16 8.260 3.840 2.560 1.00 0.00 C ATOM 281 CD1 TRP A 16 8.739 4.660 3.539 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.604 4.688 1.611 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.425 5.968 3.255 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.728 6.010 2.076 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.926 4.457 0.411 1.00 0.00 C ATOM 286 CZ2 TRP A 16 7.199 7.096 1.382 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.401 5.534 -0.276 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.540 6.840 0.211 1.00 0.00 C ATOM 0 H TRP A 16 7.440 0.645 0.992 1.00 0.00 H new ATOM 0 HA TRP A 16 9.347 2.712 0.611 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.397 1.903 2.519 1.00 0.00 H new ATOM 0 HB3 TRP A 16 8.918 1.999 3.383 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.285 4.330 4.410 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.671 6.775 3.828 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.814 3.454 0.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.305 8.104 1.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.875 5.366 -1.204 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.118 7.661 -0.349 1.00 0.00 H new ATOM 299 N TYR A 17 10.388 -0.143 1.729 1.00 0.00 N ATOM 300 CA TYR A 17 11.551 -0.941 2.087 1.00 0.00 C ATOM 301 C TYR A 17 12.459 -1.123 0.871 1.00 0.00 C ATOM 302 O TYR A 17 13.678 -1.239 1.003 1.00 0.00 O ATOM 303 CB TYR A 17 11.094 -2.300 2.637 1.00 0.00 C ATOM 304 CG TYR A 17 12.012 -3.455 2.297 1.00 0.00 C ATOM 305 CD1 TYR A 17 13.142 -3.716 3.061 1.00 0.00 C ATOM 306 CD2 TYR A 17 11.745 -4.284 1.214 1.00 0.00 C ATOM 307 CE1 TYR A 17 13.982 -4.770 2.755 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.580 -5.340 0.902 1.00 0.00 C ATOM 309 CZ TYR A 17 13.696 -5.579 1.676 1.00 0.00 C ATOM 310 OH TYR A 17 14.529 -6.630 1.369 1.00 0.00 O ATOM 0 H TYR A 17 9.546 -0.690 1.549 1.00 0.00 H new ATOM 0 HA TYR A 17 12.120 -0.425 2.861 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.007 -2.228 3.721 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.098 -2.518 2.251 1.00 0.00 H new ATOM 0 HD1 TYR A 17 13.368 -3.085 3.908 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.871 -4.100 0.607 1.00 0.00 H new ATOM 0 HE1 TYR A 17 14.858 -4.959 3.358 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.360 -5.975 0.056 1.00 0.00 H new ATOM 0 HH TYR A 17 14.185 -7.101 0.581 1.00 0.00 H new ATOM 320 N ILE A 18 11.850 -1.140 -0.312 1.00 0.00 N ATOM 321 CA ILE A 18 12.590 -1.302 -1.558 1.00 0.00 C ATOM 322 C ILE A 18 13.388 -0.045 -1.890 1.00 0.00 C ATOM 323 O ILE A 18 14.610 -0.092 -2.028 1.00 0.00 O ATOM 324 CB ILE A 18 11.643 -1.625 -2.732 1.00 0.00 C ATOM 325 CG1 ILE A 18 10.856 -2.906 -2.441 1.00 0.00 C ATOM 326 CG2 ILE A 18 12.429 -1.764 -4.028 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.506 -2.956 -3.122 1.00 0.00 C ATOM 0 H ILE A 18 10.842 -1.043 -0.433 1.00 0.00 H new ATOM 0 HA ILE A 18 13.277 -2.136 -1.415 1.00 0.00 H new ATOM 0 HB ILE A 18 10.937 -0.802 -2.846 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.446 -3.765 -2.760 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.714 -2.998 -1.364 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.745 -1.992 -4.846 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.949 -0.830 -4.240 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.156 -2.570 -3.928 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.006 -3.891 -2.870 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.897 -2.117 -2.785 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.641 -2.896 -4.202 1.00 0.00 H new