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 -137:sc= -0.304 (180deg=-1.28!) USER MOD Single : A 12 CYS SG : rot -16:sc= -3.98! USER MOD Single : A 19 CYS SG : rot -179:sc= -1.43! USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 14.380 5.315 5.323 1.00 0.00 N ATOM 39 CA ILE A 5 15.585 5.582 6.104 1.00 0.00 C ATOM 40 C ILE A 5 16.277 4.277 6.483 1.00 0.00 C ATOM 41 O ILE A 5 17.460 4.085 6.199 1.00 0.00 O ATOM 42 CB ILE A 5 15.228 6.358 7.377 1.00 0.00 C ATOM 43 CG1 ILE A 5 13.755 6.776 7.331 1.00 0.00 C ATOM 44 CG2 ILE A 5 16.105 7.606 7.480 1.00 0.00 C ATOM 45 CD1 ILE A 5 13.319 7.283 8.703 1.00 0.00 C ATOM 0 HA ILE A 5 16.263 6.179 5.494 1.00 0.00 H new ATOM 0 HB ILE A 5 15.398 5.720 8.245 1.00 0.00 H new ATOM 0 HG12 ILE A 5 13.612 7.555 6.583 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.136 5.930 7.032 1.00 0.00 H new ATOM 0 HG21 ILE A 5 15.850 8.156 8.386 1.00 0.00 H new ATOM 0 HG22 ILE A 5 17.154 7.312 7.518 1.00 0.00 H new ATOM 0 HG23 ILE A 5 15.938 8.241 6.610 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.271 7.579 8.665 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.446 6.491 9.441 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.929 8.142 8.984 1.00 0.00 H new ATOM 57 N PRO A 6 15.559 3.383 7.106 1.00 0.00 N ATOM 58 CA PRO A 6 16.103 2.059 7.528 1.00 0.00 C ATOM 59 C PRO A 6 16.731 1.303 6.360 1.00 0.00 C ATOM 60 O PRO A 6 17.666 0.527 6.542 1.00 0.00 O ATOM 61 CB PRO A 6 14.876 1.313 8.062 1.00 0.00 C ATOM 62 CG PRO A 6 13.903 2.379 8.443 1.00 0.00 C ATOM 63 CD PRO A 6 14.148 3.542 7.488 1.00 0.00 C ATOM 0 HA PRO A 6 16.899 2.159 8.266 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.457 0.651 7.304 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.135 0.692 8.920 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.878 2.017 8.361 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.050 2.688 9.478 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.490 3.494 6.621 1.00 0.00 H new ATOM 0 HD3 PRO A 6 13.969 4.502 7.971 1.00 0.00 H new ATOM 80 N LEU A 8 14.585 1.566 3.027 1.00 0.00 N ATOM 81 CA LEU A 8 13.559 1.645 1.995 1.00 0.00 C ATOM 82 C LEU A 8 14.025 2.542 0.859 1.00 0.00 C ATOM 83 O LEU A 8 13.826 2.233 -0.313 1.00 0.00 O ATOM 84 CB LEU A 8 12.266 2.192 2.599 1.00 0.00 C ATOM 85 CG LEU A 8 12.024 1.552 3.972 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.540 1.637 4.326 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.462 0.086 3.953 1.00 0.00 C ATOM 0 HA LEU A 8 13.375 0.647 1.597 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.330 3.276 2.699 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.427 1.982 1.936 1.00 0.00 H new ATOM 0 HG LEU A 8 12.607 2.089 4.720 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.372 1.181 5.302 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.232 2.682 4.356 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.955 1.108 3.573 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.286 -0.359 4.932 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.889 -0.455 3.200 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.524 0.027 3.713 1.00 0.00 H new ATOM 99 N MET A 9 14.646 3.653 1.221 1.00 0.00 N ATOM 100 CA MET A 9 15.146 4.603 0.230 1.00 0.00 C ATOM 101 C MET A 9 16.287 3.980 -0.571 1.00 0.00 C ATOM 102 O MET A 9 16.370 4.147 -1.788 1.00 0.00 O ATOM 103 CB MET A 9 15.645 5.874 0.916 1.00 0.00 C ATOM 104 CG MET A 9 15.908 5.604 2.394 1.00 0.00 C ATOM 105 SD MET A 9 16.731 7.032 3.142 1.00 0.00 S ATOM 106 CE MET A 9 18.321 6.831 2.303 1.00 0.00 C ATOM 0 H MET A 9 14.817 3.922 2.190 1.00 0.00 H new ATOM 0 HA MET A 9 14.328 4.856 -0.444 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.559 6.222 0.434 1.00 0.00 H new ATOM 0 HB3 MET A 9 14.906 6.668 0.809 1.00 0.00 H new ATOM 0 HG2 MET A 9 14.969 5.403 2.909 1.00 0.00 H new ATOM 0 HG3 MET A 9 16.529 4.715 2.506 1.00 0.00 H new ATOM 0 HE1 MET A 9 19.131 6.993 3.014 1.00 0.00 H new ATOM 0 HE2 MET A 9 18.392 5.823 1.895 1.00 0.00 H new ATOM 0 HE3 MET A 9 18.399 7.556 1.493 1.00 0.00 H new ATOM 128 N GLY A 11 20.367 1.746 0.373 1.00 0.00 N ATOM 129 CA GLY A 11 21.619 1.821 1.113 1.00 0.00 C ATOM 130 C GLY A 11 21.517 1.078 2.441 1.00 0.00 C ATOM 131 O GLY A 11 21.963 1.571 3.476 1.00 0.00 O ATOM 0 HA2 GLY A 11 22.425 1.395 0.515 1.00 0.00 H new ATOM 0 HA3 GLY A 11 21.875 2.865 1.295 1.00 0.00 H new ATOM 135 N CYS A 12 20.925 -0.113 2.404 1.00 0.00 N ATOM 136 CA CYS A 12 20.768 -0.917 3.613 1.00 0.00 C ATOM 137 C CYS A 12 20.808 -2.405 3.280 1.00 0.00 C ATOM 138 O CYS A 12 21.710 -2.873 2.584 1.00 0.00 O ATOM 139 CB CYS A 12 19.440 -0.582 4.293 1.00 0.00 C ATOM 140 SG CYS A 12 19.364 1.193 4.631 1.00 0.00 S ATOM 0 H CYS A 12 20.549 -0.540 1.558 1.00 0.00 H new ATOM 0 HA CYS A 12 21.592 -0.686 4.288 1.00 0.00 H new ATOM 0 HB2 CYS A 12 18.608 -0.877 3.654 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.343 -1.144 5.222 1.00 0.00 H new ATOM 0 HG CYS A 12 20.556 1.704 4.538 1.00 0.00 H new ATOM 145 N GLY A 13 19.817 -3.142 3.782 1.00 0.00 N ATOM 146 CA GLY A 13 19.738 -4.574 3.537 1.00 0.00 C ATOM 147 C GLY A 13 18.320 -4.992 3.193 1.00 0.00 C ATOM 148 O GLY A 13 17.806 -5.971 3.725 1.00 0.00 O ATOM 0 H GLY A 13 19.063 -2.769 4.358 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.408 -4.844 2.721 1.00 0.00 H new ATOM 0 HA3 GLY A 13 20.076 -5.116 4.420 1.00 0.00 H new ATOM 152 N TRP A 14 17.697 -4.246 2.289 1.00 0.00 N ATOM 153 CA TRP A 14 16.335 -4.552 1.870 1.00 0.00 C ATOM 154 C TRP A 14 16.300 -5.832 1.050 1.00 0.00 C ATOM 155 O TRP A 14 17.325 -6.288 0.547 1.00 0.00 O ATOM 156 CB TRP A 14 15.772 -3.390 1.045 1.00 0.00 C ATOM 157 CG TRP A 14 14.462 -2.964 1.618 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.164 -2.956 2.934 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.273 -2.481 0.921 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.859 -2.503 3.093 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.272 -2.199 1.878 1.00 0.00 C ATOM 162 CE3 TRP A 14 12.973 -2.266 -0.436 1.00 0.00 C ATOM 163 CZ2 TRP A 14 11.017 -1.716 1.502 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.712 -1.780 -0.818 1.00 0.00 C ATOM 165 CH2 TRP A 14 10.737 -1.507 0.149 1.00 0.00 C ATOM 0 H TRP A 14 18.109 -3.431 1.835 1.00 0.00 H new ATOM 0 HA TRP A 14 15.722 -4.694 2.760 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.472 -2.554 1.049 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.645 -3.695 0.006 1.00 0.00 H new ATOM 0 HD1 TRP A 14 14.829 -3.252 3.732 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.392 -2.407 3.995 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.718 -2.476 -1.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.268 -1.506 2.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.493 -1.616 -1.863 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.768 -1.135 -0.151 1.00 0.00 H new ATOM 176 N LEU A 15 15.107 -6.400 0.906 1.00 0.00 N ATOM 177 CA LEU A 15 14.945 -7.622 0.132 1.00 0.00 C ATOM 178 C LEU A 15 15.333 -7.395 -1.326 1.00 0.00 C ATOM 179 O LEU A 15 15.118 -8.258 -2.180 1.00 0.00 O ATOM 180 CB LEU A 15 13.492 -8.094 0.209 1.00 0.00 C ATOM 181 CG LEU A 15 12.668 -7.410 -0.885 1.00 0.00 C ATOM 182 CD1 LEU A 15 11.186 -7.729 -0.688 1.00 0.00 C ATOM 183 CD2 LEU A 15 12.881 -5.896 -0.800 1.00 0.00 C ATOM 0 H LEU A 15 14.245 -6.036 1.312 1.00 0.00 H new ATOM 0 HA LEU A 15 15.601 -8.385 0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.444 -9.176 0.090 1.00 0.00 H new ATOM 0 HB3 LEU A 15 13.076 -7.862 1.189 1.00 0.00 H new ATOM 0 HG LEU A 15 12.986 -7.772 -1.863 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.602 -7.241 -1.468 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.035 -8.807 -0.743 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.862 -7.367 0.288 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.297 -5.402 -1.577 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.560 -5.538 0.178 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.938 -5.669 -0.941 1.00 0.00 H new ATOM 206 N GLY A 17 18.122 -6.820 -4.187 1.00 0.00 N ATOM 207 CA GLY A 17 19.522 -7.101 -4.483 1.00 0.00 C ATOM 208 C GLY A 17 20.345 -5.820 -4.440 1.00 0.00 C ATOM 209 O GLY A 17 20.425 -5.092 -5.427 1.00 0.00 O ATOM 0 HA2 GLY A 17 19.915 -7.817 -3.762 1.00 0.00 H new ATOM 0 HA3 GLY A 17 19.606 -7.561 -5.467 1.00 0.00 H new ATOM 213 N LEU A 18 20.948 -5.547 -3.284 1.00 0.00 N ATOM 214 CA LEU A 18 21.759 -4.345 -3.118 1.00 0.00 C ATOM 215 C LEU A 18 20.868 -3.107 -3.048 1.00 0.00 C ATOM 216 O LEU A 18 21.317 -1.993 -3.311 1.00 0.00 O ATOM 217 CB LEU A 18 22.736 -4.205 -4.287 1.00 0.00 C ATOM 218 CG LEU A 18 23.638 -5.438 -4.346 1.00 0.00 C ATOM 219 CD1 LEU A 18 24.574 -5.329 -5.551 1.00 0.00 C ATOM 220 CD2 LEU A 18 24.468 -5.522 -3.063 1.00 0.00 C ATOM 0 H LEU A 18 20.890 -6.138 -2.455 1.00 0.00 H new ATOM 0 HA LEU A 18 22.319 -4.433 -2.187 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.187 -4.097 -5.223 1.00 0.00 H new ATOM 0 HB3 LEU A 18 23.339 -3.305 -4.165 1.00 0.00 H new ATOM 0 HG LEU A 18 23.024 -6.333 -4.443 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.217 -6.208 -5.593 1.00 0.00 H new ATOM 0 HD12 LEU A 18 23.984 -5.267 -6.465 1.00 0.00 H new ATOM 0 HD13 LEU A 18 25.189 -4.434 -5.454 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.112 -6.401 -3.103 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.082 -4.626 -2.967 1.00 0.00 H new ATOM 0 HD23 LEU A 18 23.802 -5.599 -2.203 1.00 0.00 H new ATOM 232 N CYS A 19 19.605 -3.312 -2.689 1.00 0.00 N ATOM 233 CA CYS A 19 18.658 -2.207 -2.585 1.00 0.00 C ATOM 234 C CYS A 19 18.381 -1.608 -3.960 1.00 0.00 C ATOM 235 O CYS A 19 19.153 -1.805 -4.900 1.00 0.00 O ATOM 236 CB CYS A 19 19.215 -1.127 -1.657 1.00 0.00 C ATOM 237 SG CYS A 19 18.700 0.508 -2.242 1.00 0.00 S ATOM 0 H CYS A 19 19.215 -4.228 -2.466 1.00 0.00 H new ATOM 0 HA CYS A 19 17.724 -2.591 -2.174 1.00 0.00 H new ATOM 0 HB2 CYS A 19 18.858 -1.289 -0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.303 -1.187 -1.626 1.00 0.00 H new ATOM 0 HG CYS A 19 19.184 1.423 -1.455 1.00 0.00 H new ATOM 242 N VAL A 20 17.281 -0.872 -4.068 1.00 0.00 N ATOM 243 CA VAL A 20 16.915 -0.243 -5.330 1.00 0.00 C ATOM 244 C VAL A 20 16.724 1.260 -5.147 1.00 0.00 C ATOM 245 O VAL A 20 16.037 1.698 -4.224 1.00 0.00 O ATOM 246 CB VAL A 20 15.625 -0.862 -5.866 1.00 0.00 C ATOM 247 CG1 VAL A 20 15.087 -0.010 -7.017 1.00 0.00 C ATOM 248 CG2 VAL A 20 15.913 -2.277 -6.375 1.00 0.00 C ATOM 0 H VAL A 20 16.631 -0.697 -3.302 1.00 0.00 H new ATOM 0 HA VAL A 20 17.722 -0.409 -6.044 1.00 0.00 H new ATOM 0 HB VAL A 20 14.884 -0.903 -5.067 1.00 0.00 H new ATOM 0 HG11 VAL A 20 14.167 -0.453 -7.398 1.00 0.00 H new ATOM 0 HG12 VAL A 20 14.883 0.999 -6.658 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.828 0.032 -7.816 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.994 -2.720 -6.758 1.00 0.00 H new ATOM 0 HG22 VAL A 20 16.654 -2.233 -7.173 1.00 0.00 H new ATOM 0 HG23 VAL A 20 16.297 -2.887 -5.557 1.00 0.00 H new