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= -0.845 K(o=-0.85,f=-0.12) USER MOD Single : A 12 THR OG1 : rot 50:sc= 0.565 USER MOD Single : A 13 ASN : amide:sc= -0.594 K(o=-0.59,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 3.154 -0.613 2.017 1.00 0.00 N ATOM 128 CA TRP A 8 1.896 0.089 2.241 1.00 0.00 C ATOM 129 C TRP A 8 1.320 0.607 0.925 1.00 0.00 C ATOM 130 O TRP A 8 0.113 0.816 0.805 1.00 0.00 O ATOM 131 CB TRP A 8 2.103 1.236 3.237 1.00 0.00 C ATOM 132 CG TRP A 8 2.290 2.572 2.589 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.470 3.152 2.231 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.260 3.489 2.219 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.236 4.382 1.663 1.00 0.00 N ATOM 136 CE2 TRP A 8 1.884 4.610 1.644 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.130 3.465 2.321 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.159 5.701 1.171 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.849 4.544 1.852 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.205 5.651 1.282 1.00 0.00 C ATOM 0 HA TRP A 8 1.177 -0.613 2.665 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.243 1.284 3.905 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.975 1.016 3.854 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.445 2.710 2.373 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.951 5.020 1.313 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.635 2.617 2.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.654 6.555 0.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.927 4.536 1.925 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.796 6.481 0.923 1.00 0.00 H new ATOM 151 N PHE A 9 2.191 0.807 -0.058 1.00 0.00 N ATOM 152 CA PHE A 9 1.767 1.293 -1.365 1.00 0.00 C ATOM 153 C PHE A 9 0.849 0.279 -2.035 1.00 0.00 C ATOM 154 O PHE A 9 0.033 0.631 -2.887 1.00 0.00 O ATOM 155 CB PHE A 9 2.985 1.560 -2.251 1.00 0.00 C ATOM 156 CG PHE A 9 3.141 2.994 -2.682 1.00 0.00 C ATOM 157 CD1 PHE A 9 2.532 4.025 -1.980 1.00 0.00 C ATOM 158 CD2 PHE A 9 3.906 3.308 -3.792 1.00 0.00 C ATOM 159 CE1 PHE A 9 2.683 5.339 -2.380 1.00 0.00 C ATOM 160 CE2 PHE A 9 4.062 4.620 -4.197 1.00 0.00 C ATOM 161 CZ PHE A 9 3.450 5.637 -3.490 1.00 0.00 C ATOM 0 H PHE A 9 3.194 0.640 0.026 1.00 0.00 H new ATOM 0 HA PHE A 9 1.219 2.225 -1.227 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.883 1.256 -1.714 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.917 0.932 -3.139 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.933 3.797 -1.111 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.387 2.517 -4.349 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.202 6.132 -1.826 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.662 4.850 -5.065 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.571 6.663 -3.804 1.00 0.00 H new ATOM 171 N ASN A 10 0.985 -0.982 -1.635 1.00 0.00 N ATOM 172 CA ASN A 10 0.163 -2.050 -2.187 1.00 0.00 C ATOM 173 C ASN A 10 -1.149 -2.153 -1.424 1.00 0.00 C ATOM 174 O ASN A 10 -2.073 -2.849 -1.843 1.00 0.00 O ATOM 175 CB ASN A 10 0.910 -3.385 -2.133 1.00 0.00 C ATOM 176 CG ASN A 10 1.156 -3.858 -0.713 1.00 0.00 C ATOM 177 OD1 ASN A 10 2.242 -3.672 -0.165 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.147 -4.476 -0.111 1.00 0.00 N ATOM 0 H ASN A 10 1.657 -1.287 -0.931 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.053 -1.815 -3.229 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.336 -4.140 -2.669 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.865 -3.284 -2.649 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.255 -4.818 0.844 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.736 -4.609 -0.603 1.00 0.00 H new ATOM 185 N ILE A 11 -1.219 -1.447 -0.300 1.00 0.00 N ATOM 186 CA ILE A 11 -2.413 -1.444 0.535 1.00 0.00 C ATOM 187 C ILE A 11 -3.453 -0.471 -0.007 1.00 0.00 C ATOM 188 O ILE A 11 -4.653 -0.669 0.169 1.00 0.00 O ATOM 189 CB ILE A 11 -2.081 -1.064 1.992 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.921 -1.920 2.512 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.314 -1.220 2.875 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.599 -1.689 3.974 1.00 0.00 C ATOM 0 H ILE A 11 -0.458 -0.867 0.054 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.817 -2.456 0.516 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.773 -0.019 2.022 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.164 -2.972 2.365 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.032 -1.712 1.916 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.064 -0.948 3.900 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.108 -0.568 2.510 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.653 -2.255 2.847 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.232 -2.330 4.269 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.324 -0.645 4.125 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.473 -1.926 4.581 1.00 0.00 H new ATOM 204 N THR A 12 -2.983 0.581 -0.671 1.00 0.00 N ATOM 205 CA THR A 12 -3.872 1.587 -1.241 1.00 0.00 C ATOM 206 C THR A 12 -4.699 1.012 -2.389 1.00 0.00 C ATOM 207 O THR A 12 -5.484 1.722 -3.016 1.00 0.00 O ATOM 208 CB THR A 12 -3.084 2.806 -1.754 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.710 2.453 -1.956 1.00 0.00 O ATOM 210 CG2 THR A 12 -3.174 3.963 -0.770 1.00 0.00 C ATOM 0 H THR A 12 -1.991 0.759 -0.827 1.00 0.00 H new ATOM 0 HA THR A 12 -4.541 1.903 -0.441 1.00 0.00 H new ATOM 0 HB THR A 12 -3.522 3.120 -2.702 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.658 1.630 -2.485 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.609 4.812 -1.155 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.218 4.250 -0.640 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.760 3.657 0.191 1.00 0.00 H new ATOM 218 N ASN A 13 -4.517 -0.278 -2.657 1.00 0.00 N ATOM 219 CA ASN A 13 -5.246 -0.947 -3.727 1.00 0.00 C ATOM 220 C ASN A 13 -6.504 -1.624 -3.189 1.00 0.00 C ATOM 221 O ASN A 13 -7.582 -1.495 -3.770 1.00 0.00 O ATOM 222 CB ASN A 13 -4.349 -1.976 -4.415 1.00 0.00 C ATOM 223 CG ASN A 13 -3.286 -1.329 -5.280 1.00 0.00 C ATOM 224 OD1 ASN A 13 -3.581 -0.783 -6.344 1.00 0.00 O ATOM 225 ND2 ASN A 13 -2.038 -1.387 -4.827 1.00 0.00 N ATOM 0 H ASN A 13 -3.870 -0.880 -2.147 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.547 -0.194 -4.456 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.870 -2.599 -3.660 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.962 -2.635 -5.030 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.280 -0.969 -5.366 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.838 -1.849 -3.940 1.00 0.00 H new ATOM 232 N TRP A 14 -6.364 -2.342 -2.076 1.00 0.00 N ATOM 233 CA TRP A 14 -7.500 -3.030 -1.468 1.00 0.00 C ATOM 234 C TRP A 14 -8.153 -2.163 -0.399 1.00 0.00 C ATOM 235 O TRP A 14 -9.379 -2.122 -0.289 1.00 0.00 O ATOM 236 CB TRP A 14 -7.086 -4.379 -0.870 1.00 0.00 C ATOM 237 CG TRP A 14 -5.722 -4.392 -0.246 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.524 -4.358 -0.897 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.417 -4.466 1.152 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.494 -4.395 0.008 1.00 0.00 N ATOM 241 CE2 TRP A 14 -4.015 -4.464 1.273 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.191 -4.530 2.314 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.374 -4.526 2.507 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.553 -4.591 3.538 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.157 -4.588 3.627 1.00 0.00 C ATOM 0 H TRP A 14 -5.481 -2.462 -1.580 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.226 -3.217 -2.260 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.819 -4.668 -0.117 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.120 -5.135 -1.654 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.404 -4.309 -1.969 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.501 -4.374 -0.223 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.269 -4.532 2.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.296 -4.525 2.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.142 -4.642 4.442 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.688 -4.636 4.599 1.00 0.00 H new ATOM 256 N LEU A 15 -7.333 -1.464 0.382 1.00 0.00 N ATOM 257 CA LEU A 15 -7.851 -0.593 1.429 1.00 0.00 C ATOM 258 C LEU A 15 -8.764 0.463 0.815 1.00 0.00 C ATOM 259 O LEU A 15 -9.789 0.825 1.393 1.00 0.00 O ATOM 260 CB LEU A 15 -6.699 0.060 2.211 1.00 0.00 C ATOM 261 CG LEU A 15 -6.345 1.492 1.808 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.224 2.489 2.547 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.875 1.775 2.076 1.00 0.00 C ATOM 0 H LEU A 15 -6.316 -1.484 0.310 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.432 -1.189 2.133 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.956 0.054 3.270 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.810 -0.560 2.095 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.526 1.601 0.739 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.957 3.502 2.247 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.270 2.302 2.304 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.076 2.378 3.621 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.642 2.799 1.783 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.667 1.646 3.138 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.260 1.084 1.499 1.00 0.00 H new ATOM 275 N TRP A 16 -8.390 0.936 -0.371 1.00 0.00 N ATOM 276 CA TRP A 16 -9.182 1.933 -1.079 1.00 0.00 C ATOM 277 C TRP A 16 -10.541 1.350 -1.439 1.00 0.00 C ATOM 278 O TRP A 16 -11.532 2.070 -1.562 1.00 0.00 O ATOM 279 CB TRP A 16 -8.457 2.386 -2.348 1.00 0.00 C ATOM 280 CG TRP A 16 -8.293 3.871 -2.443 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.812 4.693 -3.401 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.557 4.710 -1.547 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.443 5.994 -3.155 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.673 6.030 -2.022 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.812 4.474 -0.388 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -7.073 7.108 -1.377 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.216 5.545 0.251 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.350 6.848 -0.245 1.00 0.00 C ATOM 0 H TRP A 16 -7.544 0.644 -0.860 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.321 2.797 -0.429 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.474 1.917 -2.383 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -9.010 2.033 -3.219 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.423 4.369 -4.231 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.700 6.801 -3.723 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.704 3.472 0.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.175 8.114 -1.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.638 5.374 1.147 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.873 7.664 0.277 1.00 0.00 H new ATOM 299 N TYR A 17 -10.572 0.031 -1.595 1.00 0.00 N ATOM 300 CA TYR A 17 -11.798 -0.678 -1.930 1.00 0.00 C ATOM 301 C TYR A 17 -12.661 -0.856 -0.683 1.00 0.00 C ATOM 302 O TYR A 17 -13.888 -0.937 -0.767 1.00 0.00 O ATOM 303 CB TYR A 17 -11.455 -2.038 -2.558 1.00 0.00 C ATOM 304 CG TYR A 17 -12.409 -3.155 -2.191 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.608 -3.322 -2.872 1.00 0.00 C ATOM 306 CD2 TYR A 17 -12.107 -4.040 -1.165 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.481 -4.340 -2.540 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.974 -5.062 -0.826 1.00 0.00 C ATOM 309 CZ TYR A 17 -14.159 -5.208 -1.517 1.00 0.00 C ATOM 310 OH TYR A 17 -15.026 -6.223 -1.183 1.00 0.00 O ATOM 0 H TYR A 17 -9.755 -0.571 -1.494 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.366 -0.094 -2.654 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.441 -1.930 -3.643 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.448 -2.322 -2.253 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.862 -2.645 -3.674 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.180 -3.928 -0.623 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.410 -4.456 -3.078 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.725 -5.742 -0.025 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.650 -6.744 -0.443 1.00 0.00 H new ATOM 320 N ILE A 18 -12.008 -0.912 0.475 1.00 0.00 N ATOM 321 CA ILE A 18 -12.705 -1.077 1.745 1.00 0.00 C ATOM 322 C ILE A 18 -13.412 0.211 2.155 1.00 0.00 C ATOM 323 O ILE A 18 -14.553 0.184 2.616 1.00 0.00 O ATOM 324 CB ILE A 18 -11.734 -1.499 2.867 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.961 -2.755 2.457 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.493 -1.739 4.164 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.682 -2.962 3.241 1.00 0.00 C ATOM 0 H ILE A 18 -10.994 -0.845 0.559 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.446 -1.864 1.601 1.00 0.00 H new ATOM 0 HB ILE A 18 -11.020 -0.692 3.031 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.603 -3.626 2.589 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.721 -2.694 1.396 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.793 -2.036 4.945 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -13.003 -0.823 4.462 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.227 -2.530 4.015 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.187 -3.870 2.897 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.020 -2.109 3.090 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.916 -3.056 4.301 1.00 0.00 H new