USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 96 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 9 MET CE :methyl -130:sc= -0.13 (180deg=-1.02) USER MOD Single : A 12 CYS SG : rot 126:sc= 0.0972 USER MOD Single : A 19 CYS SG : rot -94:sc= -4.15! USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 13.722 4.827 4.506 1.00 0.00 N ATOM 39 CA ILE A 5 15.025 5.014 5.134 1.00 0.00 C ATOM 40 C ILE A 5 15.645 3.663 5.492 1.00 0.00 C ATOM 41 O ILE A 5 16.774 3.365 5.103 1.00 0.00 O ATOM 42 CB ILE A 5 14.877 5.882 6.395 1.00 0.00 C ATOM 43 CG1 ILE A 5 15.284 7.323 6.066 1.00 0.00 C ATOM 44 CG2 ILE A 5 15.776 5.344 7.515 1.00 0.00 C ATOM 45 CD1 ILE A 5 15.529 8.101 7.362 1.00 0.00 C ATOM 0 HA ILE A 5 15.685 5.520 4.429 1.00 0.00 H new ATOM 0 HB ILE A 5 13.839 5.855 6.728 1.00 0.00 H new ATOM 0 HG12 ILE A 5 16.186 7.325 5.454 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.501 7.808 5.482 1.00 0.00 H new ATOM 0 HG21 ILE A 5 15.663 5.966 8.403 1.00 0.00 H new ATOM 0 HG22 ILE A 5 15.489 4.319 7.751 1.00 0.00 H new ATOM 0 HG23 ILE A 5 16.816 5.364 7.188 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.818 9.124 7.123 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.617 8.111 7.958 1.00 0.00 H new ATOM 0 HD13 ILE A 5 16.327 7.622 7.929 1.00 0.00 H new ATOM 57 N PRO A 6 14.927 2.855 6.225 1.00 0.00 N ATOM 58 CA PRO A 6 15.406 1.507 6.654 1.00 0.00 C ATOM 59 C PRO A 6 15.897 0.661 5.481 1.00 0.00 C ATOM 60 O PRO A 6 16.900 -0.044 5.592 1.00 0.00 O ATOM 61 CB PRO A 6 14.174 0.867 7.299 1.00 0.00 C ATOM 62 CG PRO A 6 13.302 2.006 7.711 1.00 0.00 C ATOM 63 CD PRO A 6 13.576 3.142 6.729 1.00 0.00 C ATOM 0 HA PRO A 6 16.260 1.581 7.327 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.659 0.212 6.596 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.453 0.256 8.157 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.251 1.718 7.687 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.524 2.315 8.732 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.843 3.158 5.922 1.00 0.00 H new ATOM 0 HD3 PRO A 6 13.531 4.114 7.220 1.00 0.00 H new ATOM 80 N LEU A 8 14.206 1.589 2.021 1.00 0.00 N ATOM 81 CA LEU A 8 13.398 2.093 0.925 1.00 0.00 C ATOM 82 C LEU A 8 14.251 2.936 -0.011 1.00 0.00 C ATOM 83 O LEU A 8 14.272 2.716 -1.222 1.00 0.00 O ATOM 84 CB LEU A 8 12.244 2.926 1.484 1.00 0.00 C ATOM 85 CG LEU A 8 11.230 2.004 2.174 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.377 1.307 1.114 1.00 0.00 C ATOM 87 CD2 LEU A 8 11.965 0.946 3.010 1.00 0.00 C ATOM 0 HA LEU A 8 12.993 1.253 0.361 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.623 3.661 2.193 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.759 3.479 0.680 1.00 0.00 H new ATOM 0 HG LEU A 8 10.594 2.599 2.829 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.655 0.651 1.601 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.847 2.055 0.524 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.019 0.717 0.460 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.237 0.296 3.496 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.607 0.350 2.361 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.574 1.439 3.768 1.00 0.00 H new ATOM 99 N MET A 9 14.964 3.895 0.564 1.00 0.00 N ATOM 100 CA MET A 9 15.829 4.758 -0.225 1.00 0.00 C ATOM 101 C MET A 9 16.931 3.932 -0.864 1.00 0.00 C ATOM 102 O MET A 9 17.281 4.129 -2.029 1.00 0.00 O ATOM 103 CB MET A 9 16.467 5.838 0.651 1.00 0.00 C ATOM 104 CG MET A 9 16.462 5.396 2.117 1.00 0.00 C ATOM 105 SD MET A 9 17.365 6.607 3.116 1.00 0.00 S ATOM 106 CE MET A 9 19.024 6.176 2.540 1.00 0.00 C ATOM 0 H MET A 9 14.961 4.093 1.565 1.00 0.00 H new ATOM 0 HA MET A 9 15.222 5.236 -0.994 1.00 0.00 H new ATOM 0 HB2 MET A 9 17.489 6.026 0.323 1.00 0.00 H new ATOM 0 HB3 MET A 9 15.920 6.775 0.543 1.00 0.00 H new ATOM 0 HG2 MET A 9 15.437 5.304 2.477 1.00 0.00 H new ATOM 0 HG3 MET A 9 16.923 4.413 2.213 1.00 0.00 H new ATOM 0 HE1 MET A 9 19.680 6.026 3.398 1.00 0.00 H new ATOM 0 HE2 MET A 9 18.979 5.258 1.953 1.00 0.00 H new ATOM 0 HE3 MET A 9 19.415 6.983 1.921 1.00 0.00 H new ATOM 128 N GLY A 11 20.584 1.236 0.372 1.00 0.00 N ATOM 129 CA GLY A 11 21.804 1.265 1.170 1.00 0.00 C ATOM 130 C GLY A 11 21.581 0.627 2.537 1.00 0.00 C ATOM 131 O GLY A 11 22.100 1.102 3.546 1.00 0.00 O ATOM 0 HA2 GLY A 11 22.599 0.737 0.644 1.00 0.00 H new ATOM 0 HA3 GLY A 11 22.135 2.296 1.296 1.00 0.00 H new ATOM 135 N CYS A 12 20.803 -0.449 2.562 1.00 0.00 N ATOM 136 CA CYS A 12 20.515 -1.145 3.812 1.00 0.00 C ATOM 137 C CYS A 12 20.572 -2.653 3.611 1.00 0.00 C ATOM 138 O CYS A 12 20.609 -3.417 4.575 1.00 0.00 O ATOM 139 CB CYS A 12 19.118 -0.772 4.300 1.00 0.00 C ATOM 140 SG CYS A 12 17.906 -1.401 3.124 1.00 0.00 S ATOM 0 H CYS A 12 20.363 -0.857 1.737 1.00 0.00 H new ATOM 0 HA CYS A 12 21.263 -0.849 4.547 1.00 0.00 H new ATOM 0 HB2 CYS A 12 18.938 -1.194 5.289 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.027 0.310 4.393 1.00 0.00 H new ATOM 0 HG CYS A 12 17.029 -2.127 3.751 1.00 0.00 H new ATOM 145 N GLY A 13 20.557 -3.077 2.354 1.00 0.00 N ATOM 146 CA GLY A 13 20.583 -4.499 2.038 1.00 0.00 C ATOM 147 C GLY A 13 19.187 -5.074 2.087 1.00 0.00 C ATOM 148 O GLY A 13 18.974 -6.217 2.497 1.00 0.00 O ATOM 0 H GLY A 13 20.527 -2.461 1.541 1.00 0.00 H new ATOM 0 HA2 GLY A 13 21.011 -4.650 1.047 1.00 0.00 H new ATOM 0 HA3 GLY A 13 21.225 -5.024 2.746 1.00 0.00 H new ATOM 152 N TRP A 14 18.237 -4.267 1.653 1.00 0.00 N ATOM 153 CA TRP A 14 16.855 -4.684 1.632 1.00 0.00 C ATOM 154 C TRP A 14 16.684 -5.891 0.745 1.00 0.00 C ATOM 155 O TRP A 14 17.530 -6.194 -0.098 1.00 0.00 O ATOM 156 CB TRP A 14 15.980 -3.543 1.117 1.00 0.00 C ATOM 157 CG TRP A 14 14.961 -3.205 2.145 1.00 0.00 C ATOM 158 CD1 TRP A 14 15.115 -3.390 3.471 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.645 -2.628 1.953 1.00 0.00 C ATOM 160 NE1 TRP A 14 13.963 -2.968 4.115 1.00 0.00 N ATOM 161 CE2 TRP A 14 13.026 -2.486 3.217 1.00 0.00 C ATOM 162 CE3 TRP A 14 12.934 -2.219 0.812 1.00 0.00 C ATOM 163 CZ2 TRP A 14 11.743 -1.955 3.343 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.645 -1.684 0.934 1.00 0.00 C ATOM 165 CH2 TRP A 14 11.052 -1.552 2.194 1.00 0.00 C ATOM 0 H TRP A 14 18.401 -3.320 1.311 1.00 0.00 H new ATOM 0 HA TRP A 14 16.553 -4.946 2.646 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.594 -2.670 0.895 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.492 -3.834 0.187 1.00 0.00 H new ATOM 0 HD1 TRP A 14 15.991 -3.799 3.952 1.00 0.00 H new ATOM 0 HE1 TRP A 14 13.823 -3.008 5.125 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.384 -2.318 -0.165 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 11.287 -1.856 4.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.107 -1.372 0.051 1.00 0.00 H new ATOM 0 HH2 TRP A 14 10.058 -1.138 2.281 1.00 0.00 H new ATOM 176 N LEU A 15 15.574 -6.570 0.936 1.00 0.00 N ATOM 177 CA LEU A 15 15.267 -7.739 0.149 1.00 0.00 C ATOM 178 C LEU A 15 15.426 -7.427 -1.336 1.00 0.00 C ATOM 179 O LEU A 15 15.379 -8.325 -2.176 1.00 0.00 O ATOM 180 CB LEU A 15 13.836 -8.180 0.443 1.00 0.00 C ATOM 181 CG LEU A 15 12.854 -7.175 -0.158 1.00 0.00 C ATOM 182 CD1 LEU A 15 11.429 -7.581 0.214 1.00 0.00 C ATOM 183 CD2 LEU A 15 13.145 -5.775 0.394 1.00 0.00 C ATOM 0 H LEU A 15 14.868 -6.330 1.632 1.00 0.00 H new ATOM 0 HA LEU A 15 15.955 -8.544 0.409 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.658 -9.171 0.026 1.00 0.00 H new ATOM 0 HB3 LEU A 15 13.682 -8.255 1.519 1.00 0.00 H new ATOM 0 HG LEU A 15 12.963 -7.164 -1.242 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.724 -6.867 -0.212 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.220 -8.576 -0.179 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.325 -7.590 1.299 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.443 -5.061 -0.037 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.036 -5.782 1.479 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.163 -5.485 0.133 1.00 0.00 H new ATOM 206 N GLY A 17 17.404 -5.865 -4.775 1.00 0.00 N ATOM 207 CA GLY A 17 18.695 -6.178 -5.374 1.00 0.00 C ATOM 208 C GLY A 17 19.789 -5.328 -4.739 1.00 0.00 C ATOM 209 O GLY A 17 20.138 -4.263 -5.249 1.00 0.00 O ATOM 0 HA2 GLY A 17 18.921 -7.236 -5.238 1.00 0.00 H new ATOM 0 HA3 GLY A 17 18.660 -5.996 -6.448 1.00 0.00 H new ATOM 213 N LEU A 18 20.318 -5.801 -3.616 1.00 0.00 N ATOM 214 CA LEU A 18 21.363 -5.071 -2.908 1.00 0.00 C ATOM 215 C LEU A 18 20.753 -3.928 -2.097 1.00 0.00 C ATOM 216 O LEU A 18 21.459 -3.199 -1.399 1.00 0.00 O ATOM 217 CB LEU A 18 22.377 -4.514 -3.907 1.00 0.00 C ATOM 218 CG LEU A 18 23.616 -4.022 -3.159 1.00 0.00 C ATOM 219 CD1 LEU A 18 24.847 -4.179 -4.053 1.00 0.00 C ATOM 220 CD2 LEU A 18 23.439 -2.547 -2.795 1.00 0.00 C ATOM 0 H LEU A 18 20.043 -6.680 -3.179 1.00 0.00 H new ATOM 0 HA LEU A 18 21.869 -5.755 -2.227 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.656 -5.285 -4.626 1.00 0.00 H new ATOM 0 HB3 LEU A 18 21.933 -3.696 -4.473 1.00 0.00 H new ATOM 0 HG LEU A 18 23.748 -4.609 -2.250 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.731 -3.828 -3.520 1.00 0.00 H new ATOM 0 HD12 LEU A 18 24.974 -5.229 -4.315 1.00 0.00 H new ATOM 0 HD13 LEU A 18 24.714 -3.592 -4.961 1.00 0.00 H new ATOM 0 HD21 LEU A 18 24.322 -2.195 -2.262 1.00 0.00 H new ATOM 0 HD22 LEU A 18 23.307 -1.961 -3.705 1.00 0.00 H new ATOM 0 HD23 LEU A 18 22.561 -2.432 -2.159 1.00 0.00 H new ATOM 232 N CYS A 19 19.433 -3.785 -2.192 1.00 0.00 N ATOM 233 CA CYS A 19 18.728 -2.735 -1.462 1.00 0.00 C ATOM 234 C CYS A 19 17.347 -2.505 -2.065 1.00 0.00 C ATOM 235 O CYS A 19 16.331 -2.601 -1.376 1.00 0.00 O ATOM 236 CB CYS A 19 19.540 -1.435 -1.496 1.00 0.00 C ATOM 237 SG CYS A 19 18.528 -0.081 -2.154 1.00 0.00 S ATOM 0 H CYS A 19 18.833 -4.379 -2.764 1.00 0.00 H new ATOM 0 HA CYS A 19 18.608 -3.051 -0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.884 -1.187 -0.492 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.428 -1.568 -2.114 1.00 0.00 H new ATOM 0 HG CYS A 19 18.733 0.032 -3.433 1.00 0.00 H new ATOM 242 N VAL A 20 17.318 -2.195 -3.357 1.00 0.00 N ATOM 243 CA VAL A 20 16.058 -1.948 -4.043 1.00 0.00 C ATOM 244 C VAL A 20 16.303 -1.563 -5.499 1.00 0.00 C ATOM 245 O VAL A 20 15.394 -1.614 -6.328 1.00 0.00 O ATOM 246 CB VAL A 20 15.293 -0.832 -3.333 1.00 0.00 C ATOM 247 CG1 VAL A 20 15.755 0.527 -3.863 1.00 0.00 C ATOM 248 CG2 VAL A 20 13.795 -1.000 -3.594 1.00 0.00 C ATOM 0 H VAL A 20 18.147 -2.110 -3.945 1.00 0.00 H new ATOM 0 HA VAL A 20 15.466 -2.863 -4.022 1.00 0.00 H new ATOM 0 HB VAL A 20 15.486 -0.884 -2.261 1.00 0.00 H new ATOM 0 HG11 VAL A 20 15.208 1.321 -3.355 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.822 0.646 -3.678 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.564 0.583 -4.935 1.00 0.00 H new ATOM 0 HG21 VAL A 20 13.246 -0.205 -3.089 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.604 -0.948 -4.666 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.466 -1.967 -3.214 1.00 0.00 H new