USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 56 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 45:sc= 0.423 USER MOD Single : A 11 SER OG : rot -25:sc= 0.288 USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 2 1.662 -7.415 4.061 1.00 0.00 N ATOM 24 CA CYS A 2 0.912 -6.263 3.587 1.00 0.00 C ATOM 25 C CYS A 2 1.740 -5.561 2.511 1.00 0.00 C ATOM 26 O CYS A 2 2.948 -5.770 2.417 1.00 0.00 O ATOM 27 CB CYS A 2 0.541 -5.318 4.731 1.00 0.00 C ATOM 28 SG CYS A 2 -0.876 -5.865 5.752 1.00 0.00 S ATOM 0 HA CYS A 2 -0.034 -6.594 3.158 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.410 -5.195 5.377 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.312 -4.337 4.314 1.00 0.00 H new ATOM 33 N LYS A 3 1.057 -4.740 1.726 1.00 0.00 N ATOM 34 CA LYS A 3 1.716 -4.004 0.660 1.00 0.00 C ATOM 35 C LYS A 3 1.093 -2.611 0.550 1.00 0.00 C ATOM 36 O LYS A 3 -0.103 -2.441 0.780 1.00 0.00 O ATOM 37 CB LYS A 3 1.675 -4.800 -0.647 1.00 0.00 C ATOM 38 CG LYS A 3 2.944 -5.638 -0.818 1.00 0.00 C ATOM 39 CD LYS A 3 2.789 -6.638 -1.966 1.00 0.00 C ATOM 40 CE LYS A 3 2.291 -7.990 -1.451 1.00 0.00 C ATOM 41 NZ LYS A 3 3.291 -9.046 -1.722 1.00 0.00 N ATOM 0 H LYS A 3 0.055 -4.568 1.807 1.00 0.00 H new ATOM 0 HA LYS A 3 2.773 -3.866 0.889 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.801 -5.451 -0.653 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.569 -4.117 -1.490 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.793 -4.983 -1.013 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.159 -6.172 0.108 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.089 -6.245 -2.703 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.746 -6.767 -2.472 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.098 -7.929 -0.380 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.346 -8.243 -1.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.938 -9.958 -1.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.455 -9.114 -2.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.184 -8.810 -1.243 1.00 0.00 H new ATOM 54 N PHE A 4 1.934 -1.650 0.196 1.00 0.00 N ATOM 55 CA PHE A 4 1.482 -0.275 0.053 1.00 0.00 C ATOM 56 C PHE A 4 1.536 0.169 -1.410 1.00 0.00 C ATOM 57 O PHE A 4 2.070 -0.542 -2.260 1.00 0.00 O ATOM 58 CB PHE A 4 2.434 0.597 0.873 1.00 0.00 C ATOM 59 CG PHE A 4 3.915 0.292 0.640 1.00 0.00 C ATOM 60 CD1 PHE A 4 4.469 0.504 -0.584 1.00 0.00 C ATOM 61 CD2 PHE A 4 4.678 -0.190 1.658 1.00 0.00 C ATOM 62 CE1 PHE A 4 5.844 0.221 -0.799 1.00 0.00 C ATOM 63 CE2 PHE A 4 6.053 -0.472 1.443 1.00 0.00 C ATOM 64 CZ PHE A 4 6.606 -0.260 0.219 1.00 0.00 C ATOM 0 H PHE A 4 2.925 -1.796 0.004 1.00 0.00 H new ATOM 0 HA PHE A 4 0.451 -0.185 0.396 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.247 1.644 0.634 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.209 0.466 1.931 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.864 0.887 -1.392 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.238 -0.358 2.630 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.284 0.388 -1.771 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.659 -0.855 2.251 1.00 0.00 H new ATOM 0 HZ PHE A 4 7.652 -0.474 0.055 1.00 0.00 H new ATOM 74 N GLU A 5 0.973 1.341 -1.660 1.00 0.00 N ATOM 75 CA GLU A 5 0.949 1.889 -3.006 1.00 0.00 C ATOM 76 C GLU A 5 0.734 3.404 -2.959 1.00 0.00 C ATOM 77 O GLU A 5 0.203 3.989 -3.903 1.00 0.00 O ATOM 78 CB GLU A 5 -0.140 1.191 -3.868 1.00 0.00 C ATOM 79 CG GLU A 5 0.256 0.768 -5.321 1.00 0.00 C ATOM 80 CD GLU A 5 -0.600 -0.282 -6.032 1.00 0.00 C ATOM 81 OE1 GLU A 5 -0.386 -0.652 -7.179 1.00 0.00 O ATOM 0 H GLU A 5 0.529 1.927 -0.953 1.00 0.00 H new ATOM 0 HA GLU A 5 1.913 1.698 -3.476 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.471 0.299 -3.336 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.998 1.860 -3.934 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.261 1.666 -5.939 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.280 0.396 -5.291 1.00 0.00 H new ATOM 146 N THR A 8 -2.825 4.699 -2.927 1.00 0.00 N ATOM 147 CA THR A 8 -3.594 3.628 -3.538 1.00 0.00 C ATOM 148 C THR A 8 -3.440 2.338 -2.733 1.00 0.00 C ATOM 149 O THR A 8 -3.976 1.297 -3.113 1.00 0.00 O ATOM 150 CB THR A 8 -3.140 3.493 -4.994 1.00 0.00 C ATOM 151 OG1 THR A 8 -3.286 4.806 -5.527 1.00 0.00 O ATOM 152 CG2 THR A 8 -4.100 2.642 -5.829 1.00 0.00 C ATOM 0 HA THR A 8 -4.661 3.853 -3.534 1.00 0.00 H new ATOM 0 HB THR A 8 -2.144 3.052 -5.024 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.927 5.459 -4.891 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.732 2.578 -6.853 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.163 1.641 -5.403 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.089 3.101 -5.827 1.00 0.00 H new ATOM 160 N PHE A 9 -2.707 2.445 -1.635 1.00 0.00 N ATOM 161 CA PHE A 9 -2.478 1.299 -0.772 1.00 0.00 C ATOM 162 C PHE A 9 -3.735 0.435 -0.663 1.00 0.00 C ATOM 163 O PHE A 9 -4.732 0.852 -0.075 1.00 0.00 O ATOM 164 CB PHE A 9 -2.127 1.844 0.614 1.00 0.00 C ATOM 165 CG PHE A 9 -2.146 0.790 1.722 1.00 0.00 C ATOM 166 CD1 PHE A 9 -1.986 -0.524 1.411 1.00 0.00 C ATOM 167 CD2 PHE A 9 -2.324 1.166 3.017 1.00 0.00 C ATOM 168 CE1 PHE A 9 -2.003 -1.504 2.440 1.00 0.00 C ATOM 169 CE2 PHE A 9 -2.341 0.187 4.045 1.00 0.00 C ATOM 170 CZ PHE A 9 -2.181 -1.127 3.735 1.00 0.00 C ATOM 0 H PHE A 9 -2.263 3.309 -1.323 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.678 0.681 -1.180 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.136 2.296 0.575 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.830 2.637 0.870 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.846 -0.823 0.383 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.452 2.210 3.263 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.875 -2.548 2.194 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.481 0.486 5.073 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.195 -1.872 4.517 1.00 0.00 H new ATOM 204 N SER A 11 -5.334 -3.854 -0.332 1.00 0.00 N ATOM 205 CA SER A 11 -5.080 -5.148 0.277 1.00 0.00 C ATOM 206 C SER A 11 -4.182 -4.983 1.504 1.00 0.00 C ATOM 207 O SER A 11 -3.858 -3.862 1.895 1.00 0.00 O ATOM 208 CB SER A 11 -4.459 -6.120 -0.759 1.00 0.00 C ATOM 209 OG SER A 11 -3.517 -5.479 -1.626 1.00 0.00 O ATOM 0 HA SER A 11 -6.024 -5.580 0.608 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.965 -6.937 -0.233 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.255 -6.562 -1.358 1.00 0.00 H new ATOM 0 HG SER A 11 -3.725 -4.523 -1.686 1.00 0.00 H new ATOM 215 N CYS A 12 -3.803 -6.116 2.077 1.00 0.00 N ATOM 216 CA CYS A 12 -2.949 -6.111 3.252 1.00 0.00 C ATOM 217 C CYS A 12 -1.863 -5.054 3.050 1.00 0.00 C ATOM 218 O CYS A 12 -0.978 -5.199 2.082 1.00 0.00 O ATOM 219 CB CYS A 12 -2.354 -7.495 3.526 1.00 0.00 C ATOM 220 SG CYS A 12 -1.476 -7.652 5.123 1.00 0.00 S ATOM 0 H CYS A 12 -4.072 -7.044 1.749 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.540 -5.861 4.133 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.156 -8.232 3.495 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.662 -7.743 2.721 1.00 0.00 H new