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 158:sc= -0.0991 (180deg=-0.774) USER MOD Single : A 12 CYS SG : rot 180:sc= -0.339! USER MOD Single : A 19 CYS SG : rot -173:sc= -1.32! USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 14.818 4.993 5.740 1.00 0.00 N ATOM 39 CA ILE A 5 15.970 4.719 6.593 1.00 0.00 C ATOM 40 C ILE A 5 16.122 3.215 6.800 1.00 0.00 C ATOM 41 O ILE A 5 17.206 2.657 6.627 1.00 0.00 O ATOM 42 CB ILE A 5 15.810 5.441 7.943 1.00 0.00 C ATOM 43 CG1 ILE A 5 16.745 6.654 7.973 1.00 0.00 C ATOM 44 CG2 ILE A 5 16.164 4.501 9.102 1.00 0.00 C ATOM 45 CD1 ILE A 5 16.866 7.175 9.408 1.00 0.00 C ATOM 0 HA ILE A 5 16.871 5.092 6.107 1.00 0.00 H new ATOM 0 HB ILE A 5 14.773 5.759 8.055 1.00 0.00 H new ATOM 0 HG12 ILE A 5 17.728 6.377 7.592 1.00 0.00 H new ATOM 0 HG13 ILE A 5 16.360 7.439 7.322 1.00 0.00 H new ATOM 0 HG21 ILE A 5 16.045 5.029 10.048 1.00 0.00 H new ATOM 0 HG22 ILE A 5 15.502 3.635 9.084 1.00 0.00 H new ATOM 0 HG23 ILE A 5 17.197 4.170 8.999 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.532 8.038 9.427 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.882 7.468 9.773 1.00 0.00 H new ATOM 0 HD13 ILE A 5 17.271 6.390 10.047 1.00 0.00 H new ATOM 57 N PRO A 6 15.056 2.559 7.167 1.00 0.00 N ATOM 58 CA PRO A 6 15.056 1.086 7.407 1.00 0.00 C ATOM 59 C PRO A 6 15.608 0.312 6.211 1.00 0.00 C ATOM 60 O PRO A 6 16.303 -0.691 6.376 1.00 0.00 O ATOM 61 CB PRO A 6 13.579 0.752 7.635 1.00 0.00 C ATOM 62 CG PRO A 6 12.946 2.029 8.074 1.00 0.00 C ATOM 63 CD PRO A 6 13.732 3.153 7.401 1.00 0.00 C ATOM 0 HA PRO A 6 15.693 0.809 8.247 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.116 0.378 6.722 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.464 -0.024 8.392 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.896 2.062 7.784 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.980 2.127 9.159 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.263 3.467 6.468 1.00 0.00 H new ATOM 0 HD3 PRO A 6 13.796 4.035 8.038 1.00 0.00 H new ATOM 80 N LEU A 8 14.378 1.680 2.571 1.00 0.00 N ATOM 81 CA LEU A 8 13.493 2.082 1.493 1.00 0.00 C ATOM 82 C LEU A 8 14.196 3.086 0.592 1.00 0.00 C ATOM 83 O LEU A 8 14.008 3.082 -0.625 1.00 0.00 O ATOM 84 CB LEU A 8 12.213 2.684 2.075 1.00 0.00 C ATOM 85 CG LEU A 8 11.891 2.026 3.429 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.404 2.201 3.738 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.230 0.528 3.393 1.00 0.00 C ATOM 0 HA LEU A 8 13.229 1.209 0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.333 3.760 2.203 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.384 2.536 1.383 1.00 0.00 H new ATOM 0 HG LEU A 8 12.491 2.505 4.203 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.174 1.736 4.696 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.164 3.263 3.784 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.812 1.729 2.954 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.996 0.079 4.358 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.643 0.041 2.614 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.292 0.400 3.181 1.00 0.00 H new ATOM 99 N MET A 9 15.026 3.930 1.195 1.00 0.00 N ATOM 100 CA MET A 9 15.775 4.922 0.431 1.00 0.00 C ATOM 101 C MET A 9 16.771 4.221 -0.478 1.00 0.00 C ATOM 102 O MET A 9 16.963 4.606 -1.630 1.00 0.00 O ATOM 103 CB MET A 9 16.542 5.868 1.361 1.00 0.00 C ATOM 104 CG MET A 9 16.711 5.229 2.742 1.00 0.00 C ATOM 105 SD MET A 9 17.794 6.264 3.759 1.00 0.00 S ATOM 106 CE MET A 9 16.654 7.654 3.963 1.00 0.00 C ATOM 0 H MET A 9 15.197 3.948 2.200 1.00 0.00 H new ATOM 0 HA MET A 9 15.064 5.501 -0.158 1.00 0.00 H new ATOM 0 HB2 MET A 9 17.519 6.095 0.935 1.00 0.00 H new ATOM 0 HB3 MET A 9 16.007 6.813 1.452 1.00 0.00 H new ATOM 0 HG2 MET A 9 15.740 5.117 3.224 1.00 0.00 H new ATOM 0 HG3 MET A 9 17.134 4.229 2.642 1.00 0.00 H new ATOM 0 HE1 MET A 9 16.933 8.226 4.848 1.00 0.00 H new ATOM 0 HE2 MET A 9 16.704 8.297 3.084 1.00 0.00 H new ATOM 0 HE3 MET A 9 15.638 7.277 4.080 1.00 0.00 H new ATOM 128 N GLY A 11 20.533 1.455 -0.069 1.00 0.00 N ATOM 129 CA GLY A 11 21.863 1.442 0.539 1.00 0.00 C ATOM 130 C GLY A 11 21.943 0.433 1.683 1.00 0.00 C ATOM 131 O GLY A 11 23.003 -0.132 1.946 1.00 0.00 O ATOM 0 HA2 GLY A 11 22.608 1.196 -0.218 1.00 0.00 H new ATOM 0 HA3 GLY A 11 22.104 2.437 0.912 1.00 0.00 H new ATOM 135 N CYS A 12 20.818 0.208 2.353 1.00 0.00 N ATOM 136 CA CYS A 12 20.780 -0.745 3.460 1.00 0.00 C ATOM 137 C CYS A 12 21.011 -2.159 2.941 1.00 0.00 C ATOM 138 O CYS A 12 22.048 -2.456 2.347 1.00 0.00 O ATOM 139 CB CYS A 12 19.417 -0.683 4.150 1.00 0.00 C ATOM 140 SG CYS A 12 18.128 -0.839 2.901 1.00 0.00 S ATOM 0 H CYS A 12 19.929 0.666 2.153 1.00 0.00 H new ATOM 0 HA CYS A 12 21.565 -0.487 4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.329 -1.483 4.885 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.309 0.258 4.689 1.00 0.00 H new ATOM 0 HG CYS A 12 16.962 -0.790 3.473 1.00 0.00 H new ATOM 145 N GLY A 13 20.025 -3.022 3.157 1.00 0.00 N ATOM 146 CA GLY A 13 20.102 -4.399 2.702 1.00 0.00 C ATOM 147 C GLY A 13 18.711 -4.944 2.512 1.00 0.00 C ATOM 148 O GLY A 13 18.399 -6.066 2.912 1.00 0.00 O ATOM 0 H GLY A 13 19.161 -2.788 3.646 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.656 -4.453 1.765 1.00 0.00 H new ATOM 0 HA3 GLY A 13 20.645 -5.003 3.429 1.00 0.00 H new ATOM 152 N TRP A 14 17.880 -4.130 1.887 1.00 0.00 N ATOM 153 CA TRP A 14 16.516 -4.515 1.624 1.00 0.00 C ATOM 154 C TRP A 14 16.481 -5.797 0.830 1.00 0.00 C ATOM 155 O TRP A 14 17.414 -6.122 0.095 1.00 0.00 O ATOM 156 CB TRP A 14 15.797 -3.411 0.849 1.00 0.00 C ATOM 157 CG TRP A 14 14.593 -2.983 1.615 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.491 -3.015 2.959 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.328 -2.461 1.116 1.00 0.00 C ATOM 160 NE1 TRP A 14 13.238 -2.555 3.323 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.486 -2.199 2.221 1.00 0.00 C ATOM 162 CE3 TRP A 14 12.836 -2.193 -0.174 1.00 0.00 C ATOM 163 CZ2 TRP A 14 11.198 -1.690 2.050 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.543 -1.679 -0.347 1.00 0.00 C ATOM 165 CH2 TRP A 14 10.726 -1.429 0.761 1.00 0.00 C ATOM 0 H TRP A 14 18.131 -3.199 1.554 1.00 0.00 H new ATOM 0 HA TRP A 14 16.009 -4.671 2.576 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.465 -2.564 0.694 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.506 -3.772 -0.138 1.00 0.00 H new ATOM 0 HD1 TRP A 14 15.261 -3.346 3.640 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.910 -2.487 4.287 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.458 -2.384 -1.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.570 -1.499 2.908 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.175 -1.475 -1.342 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.731 -1.034 0.620 1.00 0.00 H new ATOM 176 N LEU A 15 15.389 -6.513 0.982 1.00 0.00 N ATOM 177 CA LEU A 15 15.204 -7.759 0.277 1.00 0.00 C ATOM 178 C LEU A 15 15.604 -7.601 -1.189 1.00 0.00 C ATOM 179 O LEU A 15 15.721 -8.586 -1.918 1.00 0.00 O ATOM 180 CB LEU A 15 13.738 -8.170 0.375 1.00 0.00 C ATOM 181 CG LEU A 15 12.865 -7.161 -0.378 1.00 0.00 C ATOM 182 CD1 LEU A 15 11.406 -7.609 -0.319 1.00 0.00 C ATOM 183 CD2 LEU A 15 12.995 -5.775 0.266 1.00 0.00 C ATOM 0 H LEU A 15 14.613 -6.251 1.591 1.00 0.00 H new ATOM 0 HA LEU A 15 15.833 -8.528 0.726 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.601 -9.167 -0.044 1.00 0.00 H new ATOM 0 HB3 LEU A 15 13.434 -8.219 1.420 1.00 0.00 H new ATOM 0 HG LEU A 15 13.194 -7.108 -1.416 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.783 -6.892 -0.854 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.308 -8.591 -0.781 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.084 -7.664 0.721 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.372 -5.063 -0.275 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.671 -5.825 1.306 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.035 -5.451 0.225 1.00 0.00 H new ATOM 206 N GLY A 17 18.011 -7.016 -4.232 1.00 0.00 N ATOM 207 CA GLY A 17 19.407 -7.330 -4.507 1.00 0.00 C ATOM 208 C GLY A 17 20.254 -6.064 -4.469 1.00 0.00 C ATOM 209 O GLY A 17 20.404 -5.375 -5.478 1.00 0.00 O ATOM 0 HA2 GLY A 17 19.777 -8.045 -3.772 1.00 0.00 H new ATOM 0 HA3 GLY A 17 19.494 -7.804 -5.485 1.00 0.00 H new ATOM 213 N LEU A 18 20.798 -5.759 -3.295 1.00 0.00 N ATOM 214 CA LEU A 18 21.621 -4.566 -3.133 1.00 0.00 C ATOM 215 C LEU A 18 20.748 -3.316 -3.117 1.00 0.00 C ATOM 216 O LEU A 18 21.224 -2.210 -3.368 1.00 0.00 O ATOM 217 CB LEU A 18 22.632 -4.470 -4.278 1.00 0.00 C ATOM 218 CG LEU A 18 24.046 -4.675 -3.730 1.00 0.00 C ATOM 219 CD1 LEU A 18 24.177 -6.094 -3.170 1.00 0.00 C ATOM 220 CD2 LEU A 18 25.062 -4.477 -4.858 1.00 0.00 C ATOM 0 H LEU A 18 20.685 -6.316 -2.448 1.00 0.00 H new ATOM 0 HA LEU A 18 22.153 -4.638 -2.185 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.412 -5.222 -5.036 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.556 -3.497 -4.763 1.00 0.00 H new ATOM 0 HG LEU A 18 24.236 -3.953 -2.936 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.184 -6.240 -2.780 1.00 0.00 H new ATOM 0 HD12 LEU A 18 23.453 -6.237 -2.368 1.00 0.00 H new ATOM 0 HD13 LEU A 18 23.987 -6.817 -3.963 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.070 -4.623 -4.470 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.871 -5.200 -5.651 1.00 0.00 H new ATOM 0 HD23 LEU A 18 24.970 -3.467 -5.258 1.00 0.00 H new ATOM 232 N CYS A 19 19.465 -3.502 -2.818 1.00 0.00 N ATOM 233 CA CYS A 19 18.527 -2.385 -2.771 1.00 0.00 C ATOM 234 C CYS A 19 18.295 -1.827 -4.174 1.00 0.00 C ATOM 235 O CYS A 19 19.062 -2.101 -5.096 1.00 0.00 O ATOM 236 CB CYS A 19 19.071 -1.284 -1.856 1.00 0.00 C ATOM 237 SG CYS A 19 18.465 0.326 -2.416 1.00 0.00 S ATOM 0 H CYS A 19 19.053 -4.411 -2.606 1.00 0.00 H new ATOM 0 HA CYS A 19 17.577 -2.743 -2.374 1.00 0.00 H new ATOM 0 HB2 CYS A 19 18.758 -1.464 -0.828 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.161 -1.296 -1.864 1.00 0.00 H new ATOM 0 HG CYS A 19 19.035 1.268 -1.725 1.00 0.00 H new ATOM 242 N VAL A 20 17.233 -1.044 -4.327 1.00 0.00 N ATOM 243 CA VAL A 20 16.912 -0.456 -5.620 1.00 0.00 C ATOM 244 C VAL A 20 16.882 1.067 -5.522 1.00 0.00 C ATOM 245 O VAL A 20 16.255 1.629 -4.623 1.00 0.00 O ATOM 246 CB VAL A 20 15.553 -0.965 -6.102 1.00 0.00 C ATOM 247 CG1 VAL A 20 15.096 -0.145 -7.310 1.00 0.00 C ATOM 248 CG2 VAL A 20 15.675 -2.437 -6.502 1.00 0.00 C ATOM 0 H VAL A 20 16.585 -0.804 -3.577 1.00 0.00 H new ATOM 0 HA VAL A 20 17.683 -0.748 -6.333 1.00 0.00 H new ATOM 0 HB VAL A 20 14.822 -0.863 -5.299 1.00 0.00 H new ATOM 0 HG11 VAL A 20 14.127 -0.510 -7.652 1.00 0.00 H new ATOM 0 HG12 VAL A 20 15.009 0.904 -7.026 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.825 -0.244 -8.114 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.707 -2.802 -6.846 1.00 0.00 H new ATOM 0 HG22 VAL A 20 16.406 -2.537 -7.304 1.00 0.00 H new ATOM 0 HG23 VAL A 20 15.998 -3.022 -5.641 1.00 0.00 H new