USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 Set 1.1: A 7 SER OG : rot -166:sc= 1.71 USER MOD Set 1.2: A 9 TYR OH : rot 15:sc= -0.281 USER MOD Single : A 1 CYS N :NH3+ -158:sc= -7.69! (180deg=-8.52!) USER MOD Single : A 3 THR OG1 : rot 163:sc= -0.704! USER MOD Single : A 10 HIS : no HD1:sc= -9.06! C(o=-9.1!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.670 -2.926 -3.703 1.00 0.00 N ATOM 2 CA CYS A 1 1.802 -3.029 -2.221 1.00 0.00 C ATOM 3 C CYS A 1 3.207 -3.506 -1.871 1.00 0.00 C ATOM 4 O CYS A 1 3.521 -4.689 -2.000 1.00 0.00 O ATOM 5 CB CYS A 1 0.770 -4.019 -1.681 1.00 0.00 C ATOM 6 SG CYS A 1 0.031 -4.939 -3.055 1.00 0.00 S ATOM 0 H1 CYS A 1 0.895 -2.274 -3.938 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.559 -2.567 -4.107 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.465 -3.865 -4.099 1.00 0.00 H new ATOM 0 HA CYS A 1 1.629 -2.052 -1.771 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.244 -4.708 -0.982 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.004 -3.487 -1.128 1.00 0.00 H new ATOM 13 N CYS A 2 4.045 -2.579 -1.422 1.00 0.00 N ATOM 14 CA CYS A 2 5.414 -2.914 -1.051 1.00 0.00 C ATOM 15 C CYS A 2 5.443 -4.176 -0.195 1.00 0.00 C ATOM 16 O CYS A 2 6.428 -4.915 -0.193 1.00 0.00 O ATOM 17 CB CYS A 2 6.033 -1.754 -0.271 1.00 0.00 C ATOM 18 SG CYS A 2 5.522 -0.184 -1.012 1.00 0.00 S ATOM 0 H CYS A 2 3.802 -1.595 -1.307 1.00 0.00 H new ATOM 0 HA CYS A 2 5.988 -3.093 -1.960 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.719 -1.795 0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.120 -1.835 -0.280 1.00 0.00 H new ATOM 23 N THR A 3 4.358 -4.413 0.533 1.00 0.00 N ATOM 24 CA THR A 3 4.263 -5.584 1.398 1.00 0.00 C ATOM 25 C THR A 3 2.835 -6.099 1.441 1.00 0.00 C ATOM 26 O THR A 3 2.538 -7.201 0.981 1.00 0.00 O ATOM 27 CB THR A 3 4.685 -5.215 2.818 1.00 0.00 C ATOM 28 OG1 THR A 3 3.624 -4.502 3.447 1.00 0.00 O ATOM 29 CG2 THR A 3 5.939 -4.341 2.774 1.00 0.00 C ATOM 0 H THR A 3 3.534 -3.812 0.542 1.00 0.00 H new ATOM 0 HA THR A 3 4.919 -6.357 0.997 1.00 0.00 H new ATOM 0 HB THR A 3 4.904 -6.121 3.383 1.00 0.00 H new ATOM 0 HG1 THR A 3 3.762 -4.499 4.417 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.236 -4.080 3.790 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.747 -4.888 2.288 1.00 0.00 H new ATOM 0 HG23 THR A 3 5.729 -3.431 2.212 1.00 0.00 H new ATOM 37 N ALA A 4 1.960 -5.282 2.009 1.00 0.00 N ATOM 38 CA ALA A 4 0.555 -5.627 2.136 1.00 0.00 C ATOM 39 C ALA A 4 -0.226 -4.388 2.522 1.00 0.00 C ATOM 40 O ALA A 4 -1.304 -4.128 1.982 1.00 0.00 O ATOM 41 CB ALA A 4 0.368 -6.710 3.201 1.00 0.00 C ATOM 0 H ALA A 4 2.203 -4.368 2.392 1.00 0.00 H new ATOM 0 HA ALA A 4 0.191 -6.011 1.183 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.690 -6.959 3.285 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.928 -7.601 2.917 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.732 -6.343 4.161 1.00 0.00 H new ATOM 47 N LEU A 5 0.344 -3.623 3.453 1.00 0.00 N ATOM 48 CA LEU A 5 -0.285 -2.394 3.918 1.00 0.00 C ATOM 49 C LEU A 5 -0.903 -1.638 2.751 1.00 0.00 C ATOM 50 O LEU A 5 -0.250 -0.809 2.118 1.00 0.00 O ATOM 51 CB LEU A 5 0.750 -1.503 4.610 1.00 0.00 C ATOM 52 CG LEU A 5 1.761 -2.373 5.361 1.00 0.00 C ATOM 53 CD1 LEU A 5 2.560 -1.503 6.333 1.00 0.00 C ATOM 54 CD2 LEU A 5 1.021 -3.458 6.148 1.00 0.00 C ATOM 0 H LEU A 5 1.238 -3.835 3.897 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.070 -2.657 4.627 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.264 -0.886 3.873 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.254 -0.824 5.304 1.00 0.00 H new ATOM 0 HG LEU A 5 2.437 -2.839 4.644 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.280 -2.122 6.868 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.089 -0.729 5.778 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.881 -1.037 7.047 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.743 -4.076 6.682 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.344 -2.991 6.863 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.449 -4.080 5.460 1.00 0.00 H new ATOM 66 N CYS A 6 -2.165 -1.932 2.475 1.00 0.00 N ATOM 67 CA CYS A 6 -2.870 -1.279 1.383 1.00 0.00 C ATOM 68 C CYS A 6 -3.124 0.187 1.715 1.00 0.00 C ATOM 69 O CYS A 6 -4.225 0.699 1.516 1.00 0.00 O ATOM 70 CB CYS A 6 -4.194 -1.997 1.131 1.00 0.00 C ATOM 71 SG CYS A 6 -3.909 -3.785 1.179 1.00 0.00 S ATOM 0 H CYS A 6 -2.720 -2.616 2.990 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.256 -1.327 0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.927 -1.712 1.885 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.603 -1.706 0.163 1.00 0.00 H new ATOM 76 N SER A 7 -2.093 0.855 2.222 1.00 0.00 N ATOM 77 CA SER A 7 -2.206 2.263 2.580 1.00 0.00 C ATOM 78 C SER A 7 -1.868 3.146 1.387 1.00 0.00 C ATOM 79 O SER A 7 -1.741 2.665 0.261 1.00 0.00 O ATOM 80 CB SER A 7 -1.262 2.586 3.737 1.00 0.00 C ATOM 81 OG SER A 7 -0.259 1.583 3.818 1.00 0.00 O ATOM 0 H SER A 7 -1.174 0.446 2.393 1.00 0.00 H new ATOM 0 HA SER A 7 -3.234 2.459 2.885 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.804 3.563 3.586 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.819 2.636 4.673 1.00 0.00 H new ATOM 0 HG SER A 7 0.212 1.660 4.674 1.00 0.00 H new ATOM 87 N ARG A 8 -1.723 4.441 1.641 1.00 0.00 N ATOM 88 CA ARG A 8 -1.398 5.383 0.579 1.00 0.00 C ATOM 89 C ARG A 8 0.083 5.741 0.614 1.00 0.00 C ATOM 90 O ARG A 8 0.494 6.768 0.076 1.00 0.00 O ATOM 91 CB ARG A 8 -2.235 6.656 0.734 1.00 0.00 C ATOM 92 CG ARG A 8 -3.697 6.348 0.405 1.00 0.00 C ATOM 93 CD ARG A 8 -3.907 6.425 -1.108 1.00 0.00 C ATOM 94 NE ARG A 8 -4.848 5.398 -1.538 1.00 0.00 N ATOM 95 CZ ARG A 8 -5.529 5.519 -2.672 1.00 0.00 C ATOM 96 NH1 ARG A 8 -6.367 4.587 -3.033 1.00 0.00 N ATOM 97 NH2 ARG A 8 -5.359 6.570 -3.427 1.00 0.00 N ATOM 0 H ARG A 8 -1.824 4.860 2.566 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.625 4.913 -0.378 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.153 7.037 1.752 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.858 7.435 0.071 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.961 5.355 0.769 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.352 7.058 0.910 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.284 7.411 -1.381 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.955 6.294 -1.622 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.986 4.571 -0.957 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.500 3.765 -2.444 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.890 4.681 -3.904 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.703 7.299 -3.146 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.882 6.662 -4.298 1.00 0.00 H new ATOM 111 N TYR A 9 0.885 4.888 1.249 1.00 0.00 N ATOM 112 CA TYR A 9 2.318 5.140 1.337 1.00 0.00 C ATOM 113 C TYR A 9 3.117 3.906 0.929 1.00 0.00 C ATOM 114 O TYR A 9 4.239 4.027 0.436 1.00 0.00 O ATOM 115 CB TYR A 9 2.701 5.561 2.757 1.00 0.00 C ATOM 116 CG TYR A 9 2.426 4.436 3.722 1.00 0.00 C ATOM 117 CD1 TYR A 9 1.270 4.458 4.511 1.00 0.00 C ATOM 118 CD2 TYR A 9 3.331 3.374 3.836 1.00 0.00 C ATOM 119 CE1 TYR A 9 1.018 3.419 5.413 1.00 0.00 C ATOM 120 CE2 TYR A 9 3.079 2.334 4.737 1.00 0.00 C ATOM 121 CZ TYR A 9 1.923 2.356 5.527 1.00 0.00 C ATOM 122 OH TYR A 9 1.675 1.331 6.416 1.00 0.00 O ATOM 0 H TYR A 9 0.572 4.030 1.703 1.00 0.00 H new ATOM 0 HA TYR A 9 2.558 5.950 0.648 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.756 5.831 2.792 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.135 6.446 3.047 1.00 0.00 H new ATOM 0 HD1 TYR A 9 0.572 5.278 4.423 1.00 0.00 H new ATOM 0 HD2 TYR A 9 4.224 3.358 3.228 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.126 3.436 6.021 1.00 0.00 H new ATOM 0 HE2 TYR A 9 3.776 1.514 4.823 1.00 0.00 H new ATOM 0 HH TYR A 9 0.740 1.369 6.706 1.00 0.00 H new ATOM 132 N HIS A 10 2.543 2.722 1.124 1.00 0.00 N ATOM 133 CA HIS A 10 3.240 1.496 0.749 1.00 0.00 C ATOM 134 C HIS A 10 2.933 1.142 -0.701 1.00 0.00 C ATOM 135 O HIS A 10 2.017 0.370 -0.975 1.00 0.00 O ATOM 136 CB HIS A 10 2.829 0.332 1.660 1.00 0.00 C ATOM 137 CG HIS A 10 3.973 -0.037 2.568 1.00 0.00 C ATOM 138 ND1 HIS A 10 3.768 -0.516 3.852 1.00 0.00 N ATOM 139 CD2 HIS A 10 5.338 -0.009 2.395 1.00 0.00 C ATOM 140 CE1 HIS A 10 4.976 -0.752 4.397 1.00 0.00 C ATOM 141 NE2 HIS A 10 5.966 -0.458 3.551 1.00 0.00 N ATOM 0 H HIS A 10 1.617 2.586 1.530 1.00 0.00 H new ATOM 0 HA HIS A 10 4.311 1.667 0.863 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.959 0.613 2.253 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.540 -0.529 1.057 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.845 0.313 1.497 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.126 -1.133 5.397 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.969 -0.544 3.717 1.00 0.00 H new ATOM 149 N CYS A 11 3.704 1.721 -1.619 1.00 0.00 N ATOM 150 CA CYS A 11 3.513 1.476 -3.048 1.00 0.00 C ATOM 151 C CYS A 11 2.172 2.042 -3.513 1.00 0.00 C ATOM 152 O CYS A 11 2.130 2.853 -4.435 1.00 0.00 O ATOM 153 CB CYS A 11 3.599 -0.025 -3.344 1.00 0.00 C ATOM 154 SG CYS A 11 5.270 -0.614 -2.970 1.00 0.00 S ATOM 0 H CYS A 11 4.466 2.362 -1.400 1.00 0.00 H new ATOM 0 HA CYS A 11 4.306 1.983 -3.598 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.867 -0.568 -2.746 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.360 -0.215 -4.390 1.00 0.00 H new ATOM 159 N LEU A 12 1.094 1.621 -2.845 1.00 0.00 N ATOM 160 CA LEU A 12 -0.268 2.091 -3.146 1.00 0.00 C ATOM 161 C LEU A 12 -1.231 0.922 -3.386 1.00 0.00 C ATOM 162 O LEU A 12 -2.344 0.927 -2.862 1.00 0.00 O ATOM 163 CB LEU A 12 -0.289 3.063 -4.337 1.00 0.00 C ATOM 164 CG LEU A 12 -1.726 3.501 -4.630 1.00 0.00 C ATOM 165 CD1 LEU A 12 -2.500 2.353 -5.291 1.00 0.00 C ATOM 166 CD2 LEU A 12 -2.419 3.921 -3.329 1.00 0.00 C ATOM 0 H LEU A 12 1.137 0.946 -2.081 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.611 2.635 -2.266 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.328 3.934 -4.117 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.140 2.583 -5.216 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.706 4.351 -5.312 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.521 2.673 -5.496 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.012 2.076 -6.226 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.517 1.493 -4.622 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.441 4.232 -3.545 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.434 3.079 -2.637 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.875 4.751 -2.879 1.00 0.00 H new ATOM 178 N PRO A 13 -0.851 -0.076 -4.150 1.00 0.00 N ATOM 179 CA PRO A 13 -1.747 -1.239 -4.429 1.00 0.00 C ATOM 180 C PRO A 13 -2.326 -1.849 -3.151 1.00 0.00 C ATOM 181 O PRO A 13 -2.873 -1.133 -2.304 1.00 0.00 O ATOM 182 CB PRO A 13 -0.847 -2.237 -5.159 1.00 0.00 C ATOM 183 CG PRO A 13 0.261 -1.428 -5.739 1.00 0.00 C ATOM 184 CD PRO A 13 0.453 -0.225 -4.816 1.00 0.00 C ATOM 0 HA PRO A 13 -2.618 -0.945 -5.015 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.463 -2.993 -4.474 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.397 -2.764 -5.939 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.177 -2.016 -5.805 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.016 -1.105 -6.751 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.252 -0.398 -4.095 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.719 0.671 -5.377 1.00 0.00 H new ATOM 192 N CYS A 14 -2.219 -3.175 -3.025 1.00 0.00 N ATOM 193 CA CYS A 14 -2.756 -3.860 -1.850 1.00 0.00 C ATOM 194 C CYS A 14 -2.414 -5.353 -1.870 1.00 0.00 C ATOM 195 O CYS A 14 -3.043 -6.126 -2.593 1.00 0.00 O ATOM 196 CB CYS A 14 -4.277 -3.688 -1.829 1.00 0.00 C ATOM 197 SG CYS A 14 -4.978 -4.509 -0.374 1.00 0.00 S ATOM 0 H CYS A 14 -1.773 -3.785 -3.710 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.308 -3.422 -0.958 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.530 -2.628 -1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.711 -4.108 -2.737 1.00 0.00 H new ATOM 202 N CYS A 15 -1.423 -5.760 -1.069 1.00 0.00 N ATOM 203 CA CYS A 15 -1.039 -7.176 -1.020 1.00 0.00 C ATOM 204 C CYS A 15 -1.383 -7.775 0.339 1.00 0.00 C ATOM 205 O CYS A 15 -2.399 -7.389 0.895 1.00 0.00 O ATOM 206 CB CYS A 15 0.464 -7.357 -1.287 1.00 0.00 C ATOM 207 SG CYS A 15 0.873 -6.771 -2.950 1.00 0.00 S ATOM 208 OXT CYS A 15 -0.629 -8.613 0.805 1.00 0.00 O ATOM 0 H CYS A 15 -0.883 -5.146 -0.459 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.598 -7.693 -1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.042 -6.805 -0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.736 -8.408 -1.186 1.00 0.00 H new