USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 47 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+ -154:sc= -0.103 (180deg=-0.552) USER MOD Single : A 8 THR OG1 : rot -42:sc= -1.59 USER MOD Single : A 11 SER OG : rot 33:sc= 0.61 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 4.216 -7.021 1.117 1.00 0.00 N ATOM 22 CA CYS A 2 2.900 -6.424 1.260 1.00 0.00 C ATOM 23 C CYS A 2 2.952 -5.003 0.696 1.00 0.00 C ATOM 24 O CYS A 2 2.614 -4.779 -0.465 1.00 0.00 O ATOM 25 CB CYS A 2 2.423 -6.445 2.713 1.00 0.00 C ATOM 26 SG CYS A 2 1.223 -7.768 3.110 1.00 0.00 S ATOM 0 HA CYS A 2 2.171 -7.009 0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.291 -6.554 3.364 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.970 -5.481 2.945 1.00 0.00 H new ATOM 30 N LYS A 3 3.380 -4.080 1.545 1.00 0.00 N ATOM 31 CA LYS A 3 3.481 -2.686 1.146 1.00 0.00 C ATOM 32 C LYS A 3 2.077 -2.105 0.978 1.00 0.00 C ATOM 33 O LYS A 3 1.341 -2.498 0.073 1.00 0.00 O ATOM 34 CB LYS A 3 4.358 -2.548 -0.100 1.00 0.00 C ATOM 35 CG LYS A 3 5.770 -2.093 0.270 1.00 0.00 C ATOM 36 CD LYS A 3 5.847 -0.570 0.371 1.00 0.00 C ATOM 37 CE LYS A 3 6.789 -0.141 1.499 1.00 0.00 C ATOM 38 NZ LYS A 3 6.237 -0.536 2.813 1.00 0.00 N ATOM 0 H LYS A 3 3.661 -4.270 2.507 1.00 0.00 H new ATOM 0 HA LYS A 3 3.976 -2.102 1.922 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.405 -3.503 -0.623 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.909 -1.830 -0.787 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.062 -2.539 1.221 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.478 -2.447 -0.479 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.195 -0.157 -0.575 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.852 -0.163 0.549 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.768 -0.598 1.357 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.934 0.939 1.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.605 0.100 3.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.199 -0.472 2.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.518 -1.514 3.028 1.00 0.00 H new ATOM 47 N PHE A 4 1.745 -1.176 1.865 1.00 0.00 N ATOM 48 CA PHE A 4 0.441 -0.536 1.827 1.00 0.00 C ATOM 49 C PHE A 4 0.286 0.316 0.565 1.00 0.00 C ATOM 50 O PHE A 4 -0.216 -0.158 -0.451 1.00 0.00 O ATOM 51 CB PHE A 4 0.351 0.369 3.055 1.00 0.00 C ATOM 52 CG PHE A 4 0.082 -0.378 4.363 1.00 0.00 C ATOM 53 CD1 PHE A 4 -0.964 -1.244 4.447 1.00 0.00 C ATOM 54 CD2 PHE A 4 0.888 -0.178 5.439 1.00 0.00 C ATOM 55 CE1 PHE A 4 -1.214 -1.938 5.661 1.00 0.00 C ATOM 56 CE2 PHE A 4 0.638 -0.872 6.653 1.00 0.00 C ATOM 57 CZ PHE A 4 -0.408 -1.738 6.737 1.00 0.00 C ATOM 0 H PHE A 4 2.357 -0.852 2.614 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.345 -1.291 1.821 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.283 0.926 3.152 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.442 1.100 2.897 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.604 -1.404 3.592 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.719 0.509 5.371 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.045 -2.625 5.729 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.278 -0.712 7.508 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.598 -2.267 7.659 1.00 0.00 H new ATOM 66 N GLU A 5 0.727 1.561 0.674 1.00 0.00 N ATOM 67 CA GLU A 5 0.645 2.484 -0.444 1.00 0.00 C ATOM 68 C GLU A 5 0.815 3.925 0.042 1.00 0.00 C ATOM 69 O GLU A 5 1.159 4.156 1.200 1.00 0.00 O ATOM 70 CB GLU A 5 -0.677 2.313 -1.200 1.00 0.00 C ATOM 71 CG GLU A 5 -0.447 1.656 -2.561 1.00 0.00 C ATOM 72 CD GLU A 5 -1.349 2.280 -3.629 1.00 0.00 C ATOM 73 OE1 GLU A 5 -0.975 3.289 -4.244 1.00 0.00 O ATOM 0 H GLU A 5 1.142 1.951 1.520 1.00 0.00 H new ATOM 0 HA GLU A 5 1.455 2.257 -1.137 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.362 1.705 -0.609 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.151 3.285 -1.337 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.598 1.768 -2.851 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.646 0.587 -2.491 1.00 0.00 H new ATOM 138 N THR A 8 -3.530 4.429 0.410 1.00 0.00 N ATOM 139 CA THR A 8 -4.202 3.156 0.614 1.00 0.00 C ATOM 140 C THR A 8 -3.396 2.277 1.572 1.00 0.00 C ATOM 141 O THR A 8 -2.256 2.594 1.902 1.00 0.00 O ATOM 142 CB THR A 8 -4.427 2.516 -0.757 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.315 2.955 -1.532 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.642 3.098 -1.484 1.00 0.00 C ATOM 0 HA THR A 8 -5.174 3.292 1.088 1.00 0.00 H new ATOM 0 HB THR A 8 -4.557 1.440 -0.638 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.147 3.904 -1.354 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.756 2.609 -2.451 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.538 2.932 -0.886 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.498 4.168 -1.633 1.00 0.00 H new ATOM 152 N PHE A 9 -4.023 1.187 1.991 1.00 0.00 N ATOM 153 CA PHE A 9 -3.379 0.259 2.905 1.00 0.00 C ATOM 154 C PHE A 9 -3.785 -1.185 2.597 1.00 0.00 C ATOM 155 O PHE A 9 -3.866 -2.016 3.499 1.00 0.00 O ATOM 156 CB PHE A 9 -3.849 0.618 4.315 1.00 0.00 C ATOM 157 CG PHE A 9 -2.736 1.129 5.231 1.00 0.00 C ATOM 158 CD1 PHE A 9 -2.110 2.304 4.951 1.00 0.00 C ATOM 159 CD2 PHE A 9 -2.372 0.409 6.327 1.00 0.00 C ATOM 160 CE1 PHE A 9 -1.076 2.777 5.801 1.00 0.00 C ATOM 161 CE2 PHE A 9 -1.339 0.883 7.176 1.00 0.00 C ATOM 162 CZ PHE A 9 -0.713 2.057 6.897 1.00 0.00 C ATOM 0 H PHE A 9 -4.970 0.926 1.714 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.296 0.333 2.807 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.626 1.379 4.245 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.305 -0.262 4.770 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.400 2.877 4.082 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.870 -0.523 6.550 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.577 3.709 5.578 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.050 0.311 8.045 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.072 2.418 7.545 1.00 0.00 H new ATOM 197 N SER A 11 -2.242 -3.740 1.174 1.00 0.00 N ATOM 198 CA SER A 11 -1.262 -4.668 1.717 1.00 0.00 C ATOM 199 C SER A 11 -1.630 -6.102 1.332 1.00 0.00 C ATOM 200 O SER A 11 -2.805 -6.466 1.329 1.00 0.00 O ATOM 201 CB SER A 11 -1.160 -4.535 3.238 1.00 0.00 C ATOM 202 OG SER A 11 -0.614 -5.705 3.840 1.00 0.00 O ATOM 0 HA SER A 11 -0.288 -4.424 1.293 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.537 -3.675 3.486 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.150 -4.342 3.652 1.00 0.00 H new ATOM 0 HG SER A 11 0.037 -6.112 3.232 1.00 0.00 H new ATOM 207 N CYS A 12 -0.605 -6.878 1.017 1.00 0.00 N ATOM 208 CA CYS A 12 -0.806 -8.265 0.633 1.00 0.00 C ATOM 209 C CYS A 12 -1.615 -8.956 1.732 1.00 0.00 C ATOM 210 O CYS A 12 -2.838 -8.831 1.779 1.00 0.00 O ATOM 211 CB CYS A 12 0.522 -8.977 0.367 1.00 0.00 C ATOM 212 SG CYS A 12 1.535 -9.291 1.859 1.00 0.00 S ATOM 0 H CYS A 12 0.368 -6.573 1.020 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.360 -8.308 -0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.316 -9.929 -0.123 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.106 -8.378 -0.332 1.00 0.00 H new