USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 104 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 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N TRP A 9 -8.670 2.733 -2.326 1.00 0.00 N ATOM 125 CA TRP A 9 -8.188 2.751 -3.698 1.00 0.00 C ATOM 126 C TRP A 9 -7.064 3.785 -3.789 1.00 0.00 C ATOM 127 O TRP A 9 -5.968 3.476 -4.254 1.00 0.00 O ATOM 128 CB TRP A 9 -9.332 3.022 -4.677 1.00 0.00 C ATOM 129 CG TRP A 9 -8.887 3.671 -5.989 1.00 0.00 C ATOM 130 CD1 TRP A 9 -9.011 4.952 -6.360 1.00 0.00 C ATOM 131 CD2 TRP A 9 -8.237 3.011 -7.096 1.00 0.00 C ATOM 132 NE1 TRP A 9 -8.490 5.167 -7.621 1.00 0.00 N ATOM 133 CE2 TRP A 9 -8.005 3.948 -8.082 1.00 0.00 C ATOM 134 CE3 TRP A 9 -7.857 1.668 -7.260 1.00 0.00 C ATOM 135 CZ2 TRP A 9 -7.386 3.643 -9.300 1.00 0.00 C ATOM 136 CZ3 TRP A 9 -7.240 1.378 -8.482 1.00 0.00 C ATOM 137 CH2 TRP A 9 -6.999 2.310 -9.485 1.00 0.00 C ATOM 0 HA TRP A 9 -7.789 1.777 -3.981 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -9.835 2.082 -4.901 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -10.065 3.668 -4.194 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -9.462 5.720 -5.750 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -8.466 6.055 -8.121 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -8.028 0.918 -6.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -7.216 4.395 -10.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -6.929 0.359 -8.658 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -6.516 2.007 -10.402 1.00 0.00 H new ATOM 148 N ILE A 10 -7.375 4.992 -3.339 1.00 0.00 N ATOM 149 CA ILE A 10 -6.404 6.073 -3.363 1.00 0.00 C ATOM 150 C ILE A 10 -5.139 5.634 -2.624 1.00 0.00 C ATOM 151 O ILE A 10 -4.050 6.138 -2.897 1.00 0.00 O ATOM 152 CB ILE A 10 -7.023 7.360 -2.815 1.00 0.00 C ATOM 153 CG1 ILE A 10 -6.276 8.592 -3.334 1.00 0.00 C ATOM 154 CG2 ILE A 10 -7.087 7.331 -1.287 1.00 0.00 C ATOM 155 CD1 ILE A 10 -4.894 8.707 -2.686 1.00 0.00 C ATOM 0 H ILE A 10 -8.286 5.245 -2.956 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.110 6.299 -4.388 1.00 0.00 H new ATOM 0 HB ILE A 10 -8.048 7.427 -3.179 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.170 8.528 -4.417 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.857 9.490 -3.123 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.531 8.258 -0.924 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.695 6.486 -0.964 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.080 7.228 -0.883 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.384 9.590 -3.071 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.005 8.795 -1.605 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.308 7.818 -2.919 1.00 0.00 H new ATOM 167 N LEU A 11 -5.324 4.700 -1.702 1.00 0.00 N ATOM 168 CA LEU A 11 -4.212 4.189 -0.922 1.00 0.00 C ATOM 169 C LEU A 11 -3.447 3.152 -1.749 1.00 0.00 C ATOM 170 O LEU A 11 -2.218 3.172 -1.793 1.00 0.00 O ATOM 171 CB LEU A 11 -4.702 3.658 0.428 1.00 0.00 C ATOM 172 CG LEU A 11 -4.127 4.346 1.667 1.00 0.00 C ATOM 173 CD1 LEU A 11 -2.612 4.154 1.747 1.00 0.00 C ATOM 174 CD2 LEU A 11 -4.520 5.824 1.707 1.00 0.00 C ATOM 0 H LEU A 11 -6.228 4.284 -1.479 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.512 4.991 -0.688 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.788 3.747 0.459 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.467 2.595 0.485 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.559 3.875 2.550 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.229 4.653 2.637 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.382 3.090 1.800 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.144 4.582 0.861 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.098 6.289 2.598 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.136 6.327 0.819 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.606 5.911 1.732 1.00 0.00 H new ATOM 186 N VAL A 12 -4.207 2.272 -2.384 1.00 0.00 N ATOM 187 CA VAL A 12 -3.618 1.231 -3.207 1.00 0.00 C ATOM 188 C VAL A 12 -2.874 1.873 -4.380 1.00 0.00 C ATOM 189 O VAL A 12 -2.075 1.217 -5.046 1.00 0.00 O ATOM 190 CB VAL A 12 -4.697 0.243 -3.653 1.00 0.00 C ATOM 191 CG1 VAL A 12 -4.280 -0.484 -4.933 1.00 0.00 C ATOM 192 CG2 VAL A 12 -5.022 -0.755 -2.539 1.00 0.00 C ATOM 0 H VAL A 12 -5.226 2.259 -2.345 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.889 0.659 -2.634 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.602 0.812 -3.869 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.065 -1.180 -5.228 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.122 0.243 -5.729 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.356 -1.034 -4.755 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.792 -1.446 -2.883 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.123 -1.314 -2.278 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.382 -0.217 -1.662 1.00 0.00 H new ATOM 202 N LEU A 13 -3.163 3.148 -4.595 1.00 0.00 N ATOM 203 CA LEU A 13 -2.531 3.886 -5.676 1.00 0.00 C ATOM 204 C LEU A 13 -1.114 4.281 -5.257 1.00 0.00 C ATOM 205 O LEU A 13 -0.146 3.945 -5.937 1.00 0.00 O ATOM 206 CB LEU A 13 -3.401 5.073 -6.094 1.00 0.00 C ATOM 207 CG LEU A 13 -4.722 4.725 -6.786 1.00 0.00 C ATOM 208 CD1 LEU A 13 -4.960 5.626 -7.998 1.00 0.00 C ATOM 209 CD2 LEU A 13 -4.773 3.241 -7.155 1.00 0.00 C ATOM 0 H LEU A 13 -3.826 3.689 -4.040 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.439 3.259 -6.563 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.623 5.666 -5.207 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.819 5.707 -6.763 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.535 4.910 -6.084 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.905 5.358 -8.471 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.998 6.667 -7.676 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.147 5.497 -8.713 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.721 3.020 -7.645 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.952 3.006 -7.832 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.683 2.638 -6.251 1.00 0.00 H new ATOM 221 N PHE A 14 -1.036 4.989 -4.140 1.00 0.00 N ATOM 222 CA PHE A 14 0.247 5.434 -3.623 1.00 0.00 C ATOM 223 C PHE A 14 1.228 4.264 -3.512 1.00 0.00 C ATOM 224 O PHE A 14 2.418 4.420 -3.784 1.00 0.00 O ATOM 225 CB PHE A 14 -0.007 6.003 -2.226 1.00 0.00 C ATOM 226 CG PHE A 14 -0.838 7.289 -2.220 1.00 0.00 C ATOM 227 CD1 PHE A 14 -0.636 8.233 -3.179 1.00 0.00 C ATOM 228 CD2 PHE A 14 -1.778 7.487 -1.257 1.00 0.00 C ATOM 229 CE1 PHE A 14 -1.408 9.425 -3.174 1.00 0.00 C ATOM 230 CE2 PHE A 14 -2.548 8.680 -1.252 1.00 0.00 C ATOM 231 CZ PHE A 14 -2.347 9.623 -2.211 1.00 0.00 C ATOM 0 H PHE A 14 -1.841 5.266 -3.578 1.00 0.00 H new ATOM 0 HA PHE A 14 0.681 6.177 -4.293 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.517 5.250 -1.625 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.951 6.199 -1.745 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.111 8.076 -3.943 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.939 6.737 -0.497 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.249 10.174 -3.935 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.293 8.838 -0.487 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.934 10.530 -2.208 1.00 0.00 H new ATOM 241 N VAL A 15 0.693 3.120 -3.112 1.00 0.00 N ATOM 242 CA VAL A 15 1.507 1.925 -2.963 1.00 0.00 C ATOM 243 C VAL A 15 1.736 1.294 -4.337 1.00 0.00 C ATOM 244 O VAL A 15 2.723 0.590 -4.544 1.00 0.00 O ATOM 245 CB VAL A 15 0.851 0.967 -1.966 1.00 0.00 C ATOM 246 CG1 VAL A 15 0.676 1.632 -0.600 1.00 0.00 C ATOM 247 CG2 VAL A 15 -0.487 0.451 -2.501 1.00 0.00 C ATOM 0 H VAL A 15 -0.294 2.995 -2.886 1.00 0.00 H new ATOM 0 HA VAL A 15 2.486 2.178 -2.555 1.00 0.00 H new ATOM 0 HB VAL A 15 1.513 0.111 -1.838 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.208 0.929 0.089 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.651 1.927 -0.211 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.045 2.515 -0.703 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.932 -0.228 -1.774 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.159 1.292 -2.672 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.324 -0.079 -3.439 1.00 0.00 H new ATOM 257 N ALA A 16 0.806 1.568 -5.242 1.00 0.00 N ATOM 258 CA ALA A 16 0.894 1.036 -6.591 1.00 0.00 C ATOM 259 C ALA A 16 2.016 1.753 -7.345 1.00 0.00 C ATOM 260 O ALA A 16 2.751 1.129 -8.111 1.00 0.00 O ATOM 261 CB ALA A 16 -0.461 1.181 -7.286 1.00 0.00 C ATOM 0 H ALA A 16 -0.012 2.152 -5.066 1.00 0.00 H new ATOM 0 HA ALA A 16 1.138 -0.026 -6.570 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.395 0.782 -8.298 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.217 0.630 -6.727 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.737 2.235 -7.329 1.00 0.00 H new ATOM 267 N MET A 17 2.115 3.051 -7.101 1.00 0.00 N ATOM 268 CA MET A 17 3.135 3.858 -7.748 1.00 0.00 C ATOM 269 C MET A 17 4.533 3.467 -7.264 1.00 0.00 C ATOM 270 O MET A 17 5.403 3.138 -8.069 1.00 0.00 O ATOM 271 CB MET A 17 2.885 5.336 -7.444 1.00 0.00 C ATOM 272 CG MET A 17 3.513 6.230 -8.515 1.00 0.00 C ATOM 273 SD MET A 17 2.351 6.504 -9.842 1.00 0.00 S ATOM 274 CE MET A 17 3.419 6.245 -11.248 1.00 0.00 C ATOM 0 H MET A 17 1.506 3.564 -6.464 1.00 0.00 H new ATOM 0 HA MET A 17 3.081 3.684 -8.823 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.813 5.524 -7.392 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.300 5.585 -6.468 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.808 7.183 -8.077 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.418 5.764 -8.904 1.00 0.00 H new ATOM 0 HE1 MET A 17 2.849 6.379 -12.167 1.00 0.00 H new ATOM 0 HE2 MET A 17 4.237 6.964 -11.221 1.00 0.00 H new ATOM 0 HE3 MET A 17 3.824 5.233 -11.216 1.00 0.00 H new ATOM 284 N TRP A 18 4.704 3.514 -5.951 1.00 0.00 N ATOM 285 CA TRP A 18 5.981 3.169 -5.351 1.00 0.00 C ATOM 286 C TRP A 18 6.334 1.743 -5.778 1.00 0.00 C ATOM 287 O TRP A 18 7.501 1.353 -5.750 1.00 0.00 O ATOM 288 CB TRP A 18 5.938 3.343 -3.832 1.00 0.00 C ATOM 289 CG TRP A 18 6.723 2.281 -3.059 1.00 0.00 C ATOM 290 CD1 TRP A 18 7.975 1.858 -3.280 1.00 0.00 C ATOM 291 CD2 TRP A 18 6.255 1.520 -1.926 1.00 0.00 C ATOM 292 NE1 TRP A 18 8.346 0.884 -2.377 1.00 0.00 N ATOM 293 CE2 TRP A 18 7.267 0.671 -1.527 1.00 0.00 C ATOM 294 CE3 TRP A 18 5.017 1.548 -1.260 1.00 0.00 C ATOM 295 CZ2 TRP A 18 7.146 -0.212 -0.449 1.00 0.00 C ATOM 296 CZ3 TRP A 18 4.911 0.658 -0.185 1.00 0.00 C ATOM 297 CH2 TRP A 18 5.921 -0.203 0.230 1.00 0.00 C ATOM 0 H TRP A 18 3.980 3.786 -5.286 1.00 0.00 H new ATOM 0 HA TRP A 18 6.765 3.842 -5.700 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.332 4.327 -3.578 1.00 0.00 H new ATOM 0 HB3 TRP A 18 4.899 3.322 -3.504 1.00 0.00 H new ATOM 0 HD1 TRP A 18 8.613 2.233 -4.066 1.00 0.00 H new ATOM 0 HE1 TRP A 18 9.247 0.407 -2.340 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.212 2.204 -1.555 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 7.954 -0.866 -0.156 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 3.979 0.639 0.361 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.762 -0.861 1.071 1.00 0.00 H new ATOM 308 N SER A 19 5.304 1.002 -6.164 1.00 0.00 N ATOM 309 CA SER A 19 5.492 -0.372 -6.596 1.00 0.00 C ATOM 310 C SER A 19 5.702 -0.419 -8.111 1.00 0.00 C ATOM 311 O SER A 19 6.327 -1.345 -8.626 1.00 0.00 O ATOM 312 CB SER A 19 4.298 -1.241 -6.199 1.00 0.00 C ATOM 313 OG SER A 19 4.521 -2.619 -6.488 1.00 0.00 O ATOM 0 H SER A 19 4.338 1.328 -6.186 1.00 0.00 H new ATOM 0 HA SER A 19 6.377 -0.769 -6.100 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.101 -1.121 -5.134 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.409 -0.899 -6.728 1.00 0.00 H new ATOM 0 HG SER A 19 3.736 -3.141 -6.219 1.00 0.00 H new ATOM 319 N ASP A 20 5.169 0.591 -8.783 1.00 0.00 N ATOM 320 CA ASP A 20 5.290 0.675 -10.228 1.00 0.00 C ATOM 321 C ASP A 20 6.693 1.167 -10.589 1.00 0.00 C ATOM 322 O ASP A 20 7.330 0.628 -11.494 1.00 0.00 O ATOM 323 CB ASP A 20 4.278 1.665 -10.808 1.00 0.00 C ATOM 324 CG ASP A 20 3.435 1.124 -11.965 1.00 0.00 C ATOM 325 OD1 ASP A 20 3.578 -0.040 -12.369 1.00 0.00 O ATOM 326 OD2 ASP A 20 2.591 1.963 -12.464 1.00 0.00 O ATOM 0 H ASP A 20 4.652 1.358 -8.353 1.00 0.00 H new ATOM 0 HA ASP A 20 5.103 -0.316 -10.641 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.609 1.987 -10.010 1.00 0.00 H new ATOM 0 HB3 ASP A 20 4.814 2.550 -11.151 1.00 0.00 H new