USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 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= -0.139 X(o=-0.14,f=0) USER MOD Single : A 12 THR OG1 : rot 50:sc= 0.832 USER MOD Single : A 13 ASN :FLIP amide:sc=-0.00338 F(o=-1.5!,f=-0.0034) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 3.167 -0.833 2.381 1.00 0.00 N ATOM 128 CA TRP A 8 1.977 -0.019 2.586 1.00 0.00 C ATOM 129 C TRP A 8 1.453 0.512 1.253 1.00 0.00 C ATOM 130 O TRP A 8 0.256 0.760 1.103 1.00 0.00 O ATOM 131 CB TRP A 8 2.284 1.132 3.553 1.00 0.00 C ATOM 132 CG TRP A 8 2.522 2.446 2.875 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.718 2.946 2.457 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.535 3.421 2.534 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.536 4.178 1.875 1.00 0.00 N ATOM 136 CE2 TRP A 8 2.202 4.491 1.910 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.151 3.490 2.696 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.527 5.619 1.447 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.518 4.607 2.238 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.170 5.659 1.618 1.00 0.00 C ATOM 0 HA TRP A 8 1.199 -0.641 3.028 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.453 1.239 4.250 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.164 0.874 4.142 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.670 2.448 2.567 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.273 4.763 1.482 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.387 2.684 3.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.056 6.432 0.971 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.589 4.671 2.359 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.382 6.519 1.268 1.00 0.00 H new ATOM 151 N PHE A 9 2.353 0.676 0.285 1.00 0.00 N ATOM 152 CA PHE A 9 1.968 1.168 -1.033 1.00 0.00 C ATOM 153 C PHE A 9 1.032 0.176 -1.710 1.00 0.00 C ATOM 154 O PHE A 9 0.224 0.548 -2.562 1.00 0.00 O ATOM 155 CB PHE A 9 3.202 1.404 -1.905 1.00 0.00 C ATOM 156 CG PHE A 9 3.140 2.682 -2.696 1.00 0.00 C ATOM 157 CD1 PHE A 9 3.548 3.881 -2.132 1.00 0.00 C ATOM 158 CD2 PHE A 9 2.674 2.683 -4.001 1.00 0.00 C ATOM 159 CE1 PHE A 9 3.491 5.057 -2.856 1.00 0.00 C ATOM 160 CE2 PHE A 9 2.615 3.857 -4.729 1.00 0.00 C ATOM 161 CZ PHE A 9 3.024 5.045 -4.155 1.00 0.00 C ATOM 0 H PHE A 9 3.348 0.476 0.389 1.00 0.00 H new ATOM 0 HA PHE A 9 1.449 2.118 -0.906 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.088 1.421 -1.270 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.318 0.566 -2.592 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.914 3.896 -1.116 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.353 1.757 -4.454 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.812 5.985 -2.406 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.250 3.845 -5.745 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.978 5.963 -4.722 1.00 0.00 H new ATOM 171 N ASN A 10 1.137 -1.087 -1.312 1.00 0.00 N ATOM 172 CA ASN A 10 0.290 -2.133 -1.864 1.00 0.00 C ATOM 173 C ASN A 10 -1.043 -2.158 -1.132 1.00 0.00 C ATOM 174 O ASN A 10 -2.025 -2.720 -1.616 1.00 0.00 O ATOM 175 CB ASN A 10 0.982 -3.497 -1.760 1.00 0.00 C ATOM 176 CG ASN A 10 0.369 -4.385 -0.693 1.00 0.00 C ATOM 177 OD1 ASN A 10 -0.305 -5.369 -0.999 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.599 -4.040 0.569 1.00 0.00 N ATOM 0 H ASN A 10 1.801 -1.410 -0.608 1.00 0.00 H new ATOM 0 HA ASN A 10 0.112 -1.921 -2.918 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.926 -4.003 -2.724 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.039 -3.348 -1.539 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.211 -4.599 1.329 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.163 -3.216 0.778 1.00 0.00 H new ATOM 185 N ILE A 11 -1.062 -1.532 0.039 1.00 0.00 N ATOM 186 CA ILE A 11 -2.265 -1.463 0.855 1.00 0.00 C ATOM 187 C ILE A 11 -3.260 -0.473 0.265 1.00 0.00 C ATOM 188 O ILE A 11 -4.471 -0.659 0.370 1.00 0.00 O ATOM 189 CB ILE A 11 -1.943 -1.052 2.307 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.856 -1.963 2.888 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.202 -1.101 3.162 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.535 -1.683 4.342 1.00 0.00 C ATOM 0 H ILE A 11 -0.252 -1.063 0.445 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.703 -2.461 0.863 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.569 -0.028 2.307 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.174 -3.001 2.789 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.053 -1.851 2.297 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.960 -0.809 4.184 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.945 -0.415 2.755 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.604 -2.114 3.160 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.243 -2.367 4.681 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.185 -0.656 4.446 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.431 -1.824 4.946 1.00 0.00 H new ATOM 204 N THR A 12 -2.741 0.575 -0.366 1.00 0.00 N ATOM 205 CA THR A 12 -3.584 1.593 -0.982 1.00 0.00 C ATOM 206 C THR A 12 -4.321 1.032 -2.195 1.00 0.00 C ATOM 207 O THR A 12 -5.032 1.757 -2.891 1.00 0.00 O ATOM 208 CB THR A 12 -2.757 2.817 -1.419 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.379 2.454 -1.562 1.00 0.00 O ATOM 210 CG2 THR A 12 -2.885 3.947 -0.409 1.00 0.00 C ATOM 0 H THR A 12 -1.740 0.742 -0.464 1.00 0.00 H new ATOM 0 HA THR A 12 -4.309 1.904 -0.230 1.00 0.00 H new ATOM 0 HB THR A 12 -3.143 3.162 -2.378 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.308 1.651 -2.119 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.292 4.800 -0.740 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.931 4.243 -0.325 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.524 3.609 0.562 1.00 0.00 H new ATOM 218 N ASN A 13 -4.147 -0.264 -2.441 1.00 0.00 N ATOM 219 CA ASN A 13 -4.796 -0.927 -3.565 1.00 0.00 C ATOM 220 C ASN A 13 -6.109 -1.572 -3.129 1.00 0.00 C ATOM 221 O ASN A 13 -7.130 -1.436 -3.803 1.00 0.00 O ATOM 222 CB ASN A 13 -3.868 -1.984 -4.166 1.00 0.00 C ATOM 223 CG ASN A 13 -2.866 -1.388 -5.135 1.00 0.00 C ATOM 224 OD1 ASN A 13 -1.600 -1.362 -4.735 1.00 0.00 O flip ATOM 225 ND2 ASN A 13 -3.224 -0.956 -6.230 1.00 0.00 N flip ATOM 0 H ASN A 13 -3.560 -0.876 -1.874 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.015 -0.175 -4.323 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.335 -2.494 -3.364 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.464 -2.737 -4.681 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.208 -0.996 -6.497 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.537 -0.558 -6.871 1.00 0.00 H new ATOM 232 N TRP A 14 -6.077 -2.270 -1.995 1.00 0.00 N ATOM 233 CA TRP A 14 -7.271 -2.927 -1.472 1.00 0.00 C ATOM 234 C TRP A 14 -7.967 -2.044 -0.446 1.00 0.00 C ATOM 235 O TRP A 14 -9.194 -1.942 -0.435 1.00 0.00 O ATOM 236 CB TRP A 14 -6.933 -4.288 -0.849 1.00 0.00 C ATOM 237 CG TRP A 14 -5.616 -4.330 -0.135 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.377 -4.369 -0.703 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.408 -4.355 1.283 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.411 -4.410 0.270 1.00 0.00 N ATOM 241 CE2 TRP A 14 -4.018 -4.404 1.499 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.260 -4.338 2.391 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.464 -4.438 2.775 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.708 -4.372 3.657 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.321 -4.420 3.840 1.00 0.00 C ATOM 0 H TRP A 14 -5.241 -2.394 -1.424 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.946 -3.094 -2.311 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.722 -4.559 -0.148 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.931 -5.044 -1.635 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.184 -4.368 -1.766 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.405 -4.440 0.106 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.331 -4.299 2.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.394 -4.477 2.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.357 -4.361 4.520 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.920 -4.443 4.842 1.00 0.00 H new ATOM 256 N LEU A 15 -7.180 -1.397 0.409 1.00 0.00 N ATOM 257 CA LEU A 15 -7.733 -0.513 1.426 1.00 0.00 C ATOM 258 C LEU A 15 -8.559 0.584 0.762 1.00 0.00 C ATOM 259 O LEU A 15 -9.609 0.978 1.270 1.00 0.00 O ATOM 260 CB LEU A 15 -6.613 0.087 2.289 1.00 0.00 C ATOM 261 CG LEU A 15 -6.211 1.524 1.954 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.084 2.512 2.707 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.745 1.758 2.281 1.00 0.00 C ATOM 0 H LEU A 15 -6.163 -1.469 0.417 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.384 -1.090 2.082 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.926 0.051 3.333 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.731 -0.547 2.199 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.356 1.679 0.885 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.783 3.529 2.456 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.127 2.363 2.427 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.970 2.354 3.780 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.477 2.786 2.036 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.577 1.583 3.344 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.128 1.074 1.698 1.00 0.00 H new ATOM 275 N TRP A 16 -8.083 1.058 -0.387 1.00 0.00 N ATOM 276 CA TRP A 16 -8.784 2.092 -1.135 1.00 0.00 C ATOM 277 C TRP A 16 -10.124 1.554 -1.618 1.00 0.00 C ATOM 278 O TRP A 16 -11.094 2.299 -1.764 1.00 0.00 O ATOM 279 CB TRP A 16 -7.939 2.552 -2.326 1.00 0.00 C ATOM 280 CG TRP A 16 -7.655 4.024 -2.325 1.00 0.00 C ATOM 281 CD1 TRP A 16 -7.993 4.923 -3.296 1.00 0.00 C ATOM 282 CD2 TRP A 16 -6.971 4.768 -1.309 1.00 0.00 C ATOM 283 NE1 TRP A 16 -7.565 6.180 -2.945 1.00 0.00 N ATOM 284 CE2 TRP A 16 -6.935 6.112 -1.729 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.389 4.430 -0.084 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.338 7.114 -0.967 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -5.797 5.426 0.670 1.00 0.00 C ATOM 288 CH2 TRP A 16 -5.776 6.754 0.227 1.00 0.00 C ATOM 0 H TRP A 16 -7.215 0.741 -0.818 1.00 0.00 H new ATOM 0 HA TRP A 16 -8.956 2.948 -0.483 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -6.995 2.008 -2.323 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -8.455 2.290 -3.250 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -8.520 4.681 -4.207 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -7.695 7.027 -3.499 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.402 3.409 0.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -6.320 8.139 -1.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.343 5.175 1.617 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.307 7.509 0.840 1.00 0.00 H new ATOM 299 N TYR A 17 -10.164 0.246 -1.849 1.00 0.00 N ATOM 300 CA TYR A 17 -11.376 -0.422 -2.301 1.00 0.00 C ATOM 301 C TYR A 17 -12.351 -0.583 -1.136 1.00 0.00 C ATOM 302 O TYR A 17 -13.568 -0.584 -1.324 1.00 0.00 O ATOM 303 CB TYR A 17 -11.022 -1.786 -2.913 1.00 0.00 C ATOM 304 CG TYR A 17 -11.960 -2.912 -2.529 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.154 -3.112 -3.211 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.649 -3.774 -1.485 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.011 -4.139 -2.862 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.500 -4.804 -1.131 1.00 0.00 C ATOM 309 CZ TYR A 17 -13.679 -4.981 -1.822 1.00 0.00 C ATOM 310 OH TYR A 17 -14.530 -6.005 -1.472 1.00 0.00 O ATOM 0 H TYR A 17 -9.364 -0.375 -1.729 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.858 0.185 -3.067 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.014 -1.691 -3.999 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.010 -2.054 -2.609 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.417 -2.455 -4.027 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.726 -3.637 -0.941 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -14.936 -4.281 -3.401 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.242 -5.466 -0.318 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.148 -6.506 -0.721 1.00 0.00 H new ATOM 320 N ILE A 18 -11.800 -0.711 0.068 1.00 0.00 N ATOM 321 CA ILE A 18 -12.609 -0.865 1.271 1.00 0.00 C ATOM 322 C ILE A 18 -13.315 0.440 1.624 1.00 0.00 C ATOM 323 O ILE A 18 -14.532 0.470 1.804 1.00 0.00 O ATOM 324 CB ILE A 18 -11.749 -1.315 2.471 1.00 0.00 C ATOM 325 CG1 ILE A 18 -11.008 -2.612 2.141 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.614 -1.495 3.710 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.789 -2.850 3.007 1.00 0.00 C ATOM 0 H ILE A 18 -10.794 -0.711 0.235 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.353 -1.633 1.060 1.00 0.00 H new ATOM 0 HB ILE A 18 -11.012 -0.539 2.677 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.694 -3.452 2.255 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.702 -2.590 1.095 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.991 -1.812 4.546 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -13.098 -0.550 3.956 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.374 -2.252 3.516 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.314 -3.787 2.717 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.083 -2.030 2.875 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -10.091 -2.905 4.053 1.00 0.00 H new