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 -153:sc= -0.167 (180deg=-0.897) USER MOD Single : A 12 CYS SG : rot 130:sc= -0.894 USER MOD Single : A 19 CYS SG : rot 153:sc= -0.974! USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 14.537 5.488 5.884 1.00 0.00 N ATOM 39 CA ILE A 5 15.858 5.440 6.502 1.00 0.00 C ATOM 40 C ILE A 5 16.268 4.003 6.813 1.00 0.00 C ATOM 41 O ILE A 5 17.424 3.626 6.616 1.00 0.00 O ATOM 42 CB ILE A 5 15.863 6.262 7.793 1.00 0.00 C ATOM 43 CG1 ILE A 5 15.380 7.683 7.494 1.00 0.00 C ATOM 44 CG2 ILE A 5 17.284 6.317 8.358 1.00 0.00 C ATOM 45 CD1 ILE A 5 16.374 8.378 6.563 1.00 0.00 C ATOM 0 HA ILE A 5 16.575 5.860 5.796 1.00 0.00 H new ATOM 0 HB ILE A 5 15.199 5.797 8.522 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.393 7.653 7.032 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.280 8.247 8.422 1.00 0.00 H new ATOM 0 HG21 ILE A 5 17.288 6.902 9.277 1.00 0.00 H new ATOM 0 HG22 ILE A 5 17.630 5.306 8.570 1.00 0.00 H new ATOM 0 HG23 ILE A 5 17.948 6.782 7.629 1.00 0.00 H new ATOM 0 HD11 ILE A 5 16.028 9.390 6.351 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.352 8.422 7.042 1.00 0.00 H new ATOM 0 HD13 ILE A 5 16.452 7.819 5.631 1.00 0.00 H new ATOM 57 N PRO A 6 15.353 3.198 7.284 1.00 0.00 N ATOM 58 CA PRO A 6 15.639 1.773 7.617 1.00 0.00 C ATOM 59 C PRO A 6 16.315 1.049 6.456 1.00 0.00 C ATOM 60 O PRO A 6 17.139 0.158 6.665 1.00 0.00 O ATOM 61 CB PRO A 6 14.256 1.182 7.903 1.00 0.00 C ATOM 62 CG PRO A 6 13.412 2.341 8.317 1.00 0.00 C ATOM 63 CD PRO A 6 13.953 3.555 7.564 1.00 0.00 C ATOM 0 HA PRO A 6 16.326 1.673 8.457 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.847 0.693 7.019 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.305 0.429 8.690 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.364 2.166 8.072 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.466 2.496 9.395 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.395 3.737 6.646 1.00 0.00 H new ATOM 0 HD3 PRO A 6 13.884 4.462 8.165 1.00 0.00 H new ATOM 80 N LEU A 8 14.481 1.508 3.009 1.00 0.00 N ATOM 81 CA LEU A 8 13.497 1.551 1.941 1.00 0.00 C ATOM 82 C LEU A 8 14.011 2.416 0.800 1.00 0.00 C ATOM 83 O LEU A 8 13.848 2.086 -0.376 1.00 0.00 O ATOM 84 CB LEU A 8 12.181 2.114 2.482 1.00 0.00 C ATOM 85 CG LEU A 8 11.880 1.510 3.864 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.376 1.567 4.130 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.354 0.052 3.928 1.00 0.00 C ATOM 0 HA LEU A 8 13.325 0.543 1.565 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.243 3.200 2.556 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.368 1.888 1.792 1.00 0.00 H new ATOM 0 HG LEU A 8 12.411 2.087 4.621 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.163 1.139 5.110 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.041 2.604 4.107 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.849 0.999 3.363 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.133 -0.360 4.913 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.838 -0.532 3.166 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.429 0.011 3.750 1.00 0.00 H new ATOM 99 N MET A 9 14.634 3.532 1.167 1.00 0.00 N ATOM 100 CA MET A 9 15.181 4.456 0.179 1.00 0.00 C ATOM 101 C MET A 9 16.278 3.777 -0.624 1.00 0.00 C ATOM 102 O MET A 9 16.295 3.837 -1.854 1.00 0.00 O ATOM 103 CB MET A 9 15.771 5.696 0.863 1.00 0.00 C ATOM 104 CG MET A 9 16.019 5.421 2.348 1.00 0.00 C ATOM 105 SD MET A 9 16.807 6.865 3.103 1.00 0.00 S ATOM 106 CE MET A 9 18.440 6.650 2.350 1.00 0.00 C ATOM 0 H MET A 9 14.772 3.817 2.136 1.00 0.00 H new ATOM 0 HA MET A 9 14.368 4.758 -0.482 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.706 5.976 0.378 1.00 0.00 H new ATOM 0 HB3 MET A 9 15.089 6.539 0.752 1.00 0.00 H new ATOM 0 HG2 MET A 9 15.077 5.202 2.851 1.00 0.00 H new ATOM 0 HG3 MET A 9 16.654 4.543 2.466 1.00 0.00 H new ATOM 0 HE1 MET A 9 19.199 7.095 2.994 1.00 0.00 H new ATOM 0 HE2 MET A 9 18.646 5.587 2.226 1.00 0.00 H new ATOM 0 HE3 MET A 9 18.459 7.139 1.376 1.00 0.00 H new ATOM 128 N GLY A 11 20.434 1.624 0.232 1.00 0.00 N ATOM 129 CA GLY A 11 21.717 1.721 0.923 1.00 0.00 C ATOM 130 C GLY A 11 21.742 0.845 2.174 1.00 0.00 C ATOM 131 O GLY A 11 22.699 0.882 2.947 1.00 0.00 O ATOM 0 HA2 GLY A 11 22.519 1.419 0.249 1.00 0.00 H new ATOM 0 HA3 GLY A 11 21.906 2.758 1.199 1.00 0.00 H new ATOM 135 N CYS A 12 20.687 0.062 2.367 1.00 0.00 N ATOM 136 CA CYS A 12 20.604 -0.815 3.531 1.00 0.00 C ATOM 137 C CYS A 12 20.704 -2.278 3.111 1.00 0.00 C ATOM 138 O CYS A 12 21.670 -2.683 2.464 1.00 0.00 O ATOM 139 CB CYS A 12 19.280 -0.577 4.257 1.00 0.00 C ATOM 140 SG CYS A 12 19.177 1.158 4.750 1.00 0.00 S ATOM 0 H CYS A 12 19.884 0.015 1.740 1.00 0.00 H new ATOM 0 HA CYS A 12 21.435 -0.589 4.199 1.00 0.00 H new ATOM 0 HB2 CYS A 12 18.444 -0.833 3.607 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.211 -1.221 5.133 1.00 0.00 H new ATOM 0 HG CYS A 12 18.035 1.650 4.370 1.00 0.00 H new ATOM 145 N GLY A 13 19.696 -3.066 3.473 1.00 0.00 N ATOM 146 CA GLY A 13 19.677 -4.478 3.120 1.00 0.00 C ATOM 147 C GLY A 13 18.264 -4.932 2.847 1.00 0.00 C ATOM 148 O GLY A 13 17.791 -5.926 3.395 1.00 0.00 O ATOM 0 H GLY A 13 18.887 -2.751 4.008 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.297 -4.648 2.240 1.00 0.00 H new ATOM 0 HA3 GLY A 13 20.105 -5.068 3.930 1.00 0.00 H new ATOM 152 N TRP A 14 17.604 -4.188 1.980 1.00 0.00 N ATOM 153 CA TRP A 14 16.247 -4.500 1.607 1.00 0.00 C ATOM 154 C TRP A 14 16.189 -5.822 0.878 1.00 0.00 C ATOM 155 O TRP A 14 17.182 -6.282 0.311 1.00 0.00 O ATOM 156 CB TRP A 14 15.688 -3.385 0.723 1.00 0.00 C ATOM 157 CG TRP A 14 14.392 -2.923 1.295 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.097 -2.920 2.610 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.225 -2.399 0.605 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.807 -2.448 2.775 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.230 -2.110 1.566 1.00 0.00 C ATOM 162 CE3 TRP A 14 12.934 -2.155 -0.747 1.00 0.00 C ATOM 163 CZ2 TRP A 14 10.986 -1.595 1.198 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.685 -1.634 -1.122 1.00 0.00 C ATOM 165 CH2 TRP A 14 10.712 -1.356 -0.151 1.00 0.00 C ATOM 0 H TRP A 14 17.991 -3.362 1.523 1.00 0.00 H new ATOM 0 HA TRP A 14 15.642 -4.580 2.510 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.394 -2.556 0.670 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.544 -3.747 -0.295 1.00 0.00 H new ATOM 0 HD1 TRP A 14 14.758 -3.234 3.404 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.340 -2.360 3.677 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.675 -2.369 -1.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.241 -1.383 1.950 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.473 -1.446 -2.164 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.752 -0.958 -0.446 1.00 0.00 H new ATOM 176 N LEU A 15 15.018 -6.431 0.899 1.00 0.00 N ATOM 177 CA LEU A 15 14.826 -7.704 0.239 1.00 0.00 C ATOM 178 C LEU A 15 15.429 -7.682 -1.164 1.00 0.00 C ATOM 179 O LEU A 15 15.522 -8.719 -1.821 1.00 0.00 O ATOM 180 CB LEU A 15 13.332 -8.035 0.163 1.00 0.00 C ATOM 181 CG LEU A 15 12.504 -6.810 -0.262 1.00 0.00 C ATOM 182 CD1 LEU A 15 12.142 -5.980 0.970 1.00 0.00 C ATOM 183 CD2 LEU A 15 13.288 -5.940 -1.252 1.00 0.00 C ATOM 0 H LEU A 15 14.189 -6.064 1.365 1.00 0.00 H new ATOM 0 HA LEU A 15 15.334 -8.474 0.820 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.174 -8.847 -0.547 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.987 -8.390 1.134 1.00 0.00 H new ATOM 0 HG LEU A 15 11.595 -7.161 -0.750 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.556 -5.113 0.665 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.558 -6.589 1.660 1.00 0.00 H new ATOM 0 HD13 LEU A 15 13.054 -5.645 1.464 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.683 -5.080 -1.539 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.210 -5.595 -0.783 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.529 -6.526 -2.139 1.00 0.00 H new ATOM 206 N GLY A 17 18.426 -7.083 -4.056 1.00 0.00 N ATOM 207 CA GLY A 17 19.774 -7.632 -4.151 1.00 0.00 C ATOM 208 C GLY A 17 20.776 -6.760 -3.402 1.00 0.00 C ATOM 209 O GLY A 17 21.554 -7.255 -2.587 1.00 0.00 O ATOM 0 HA2 GLY A 17 19.788 -8.642 -3.741 1.00 0.00 H new ATOM 0 HA3 GLY A 17 20.066 -7.709 -5.198 1.00 0.00 H new ATOM 213 N LEU A 18 20.753 -5.461 -3.681 1.00 0.00 N ATOM 214 CA LEU A 18 21.668 -4.534 -3.024 1.00 0.00 C ATOM 215 C LEU A 18 20.900 -3.502 -2.201 1.00 0.00 C ATOM 216 O LEU A 18 21.471 -2.834 -1.342 1.00 0.00 O ATOM 217 CB LEU A 18 22.527 -3.820 -4.069 1.00 0.00 C ATOM 218 CG LEU A 18 23.445 -4.833 -4.755 1.00 0.00 C ATOM 219 CD1 LEU A 18 24.154 -4.166 -5.935 1.00 0.00 C ATOM 220 CD2 LEU A 18 24.487 -5.334 -3.752 1.00 0.00 C ATOM 0 H LEU A 18 20.117 -5.029 -4.351 1.00 0.00 H new ATOM 0 HA LEU A 18 22.309 -5.106 -2.353 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.890 -3.333 -4.807 1.00 0.00 H new ATOM 0 HB3 LEU A 18 23.121 -3.039 -3.595 1.00 0.00 H new ATOM 0 HG LEU A 18 22.852 -5.673 -5.117 1.00 0.00 H new ATOM 0 HD11 LEU A 18 24.808 -4.889 -6.423 1.00 0.00 H new ATOM 0 HD12 LEU A 18 23.413 -3.807 -6.649 1.00 0.00 H new ATOM 0 HD13 LEU A 18 24.747 -3.326 -5.575 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.143 -6.056 -4.239 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.079 -4.493 -3.391 1.00 0.00 H new ATOM 0 HD23 LEU A 18 23.983 -5.810 -2.911 1.00 0.00 H new ATOM 232 N CYS A 19 19.604 -3.380 -2.473 1.00 0.00 N ATOM 233 CA CYS A 19 18.766 -2.423 -1.756 1.00 0.00 C ATOM 234 C CYS A 19 17.485 -2.143 -2.538 1.00 0.00 C ATOM 235 O CYS A 19 16.381 -2.283 -2.011 1.00 0.00 O ATOM 236 CB CYS A 19 19.542 -1.116 -1.535 1.00 0.00 C ATOM 237 SG CYS A 19 18.611 0.282 -2.214 1.00 0.00 S ATOM 0 H CYS A 19 19.113 -3.928 -3.180 1.00 0.00 H new ATOM 0 HA CYS A 19 18.496 -2.849 -0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.717 -0.964 -0.470 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.519 -1.179 -2.013 1.00 0.00 H new ATOM 0 HG CYS A 19 18.918 1.365 -1.564 1.00 0.00 H new ATOM 242 N VAL A 20 17.643 -1.740 -3.794 1.00 0.00 N ATOM 243 CA VAL A 20 16.496 -1.433 -4.641 1.00 0.00 C ATOM 244 C VAL A 20 15.621 -0.363 -3.998 1.00 0.00 C ATOM 245 O VAL A 20 15.270 -0.457 -2.823 1.00 0.00 O ATOM 246 CB VAL A 20 15.666 -2.696 -4.870 1.00 0.00 C ATOM 247 CG1 VAL A 20 14.283 -2.308 -5.395 1.00 0.00 C ATOM 248 CG2 VAL A 20 16.369 -3.588 -5.896 1.00 0.00 C ATOM 0 H VAL A 20 18.549 -1.619 -4.246 1.00 0.00 H new ATOM 0 HA VAL A 20 16.866 -1.058 -5.595 1.00 0.00 H new ATOM 0 HB VAL A 20 15.559 -3.237 -3.930 1.00 0.00 H new ATOM 0 HG11 VAL A 20 13.690 -3.208 -5.559 1.00 0.00 H new ATOM 0 HG12 VAL A 20 13.782 -1.671 -4.665 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.389 -1.768 -6.336 1.00 0.00 H new ATOM 0 HG21 VAL A 20 15.778 -4.489 -6.060 1.00 0.00 H new ATOM 0 HG22 VAL A 20 16.475 -3.047 -6.836 1.00 0.00 H new ATOM 0 HG23 VAL A 20 17.355 -3.864 -5.523 1.00 0.00 H new