USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 48 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= -0.0017 (180deg=-0.0814) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N ASP A 5 35.060 28.513 6.717 1.00 0.00 N ATOM 56 CA ASP A 5 34.838 29.149 5.429 1.00 0.00 C ATOM 57 C ASP A 5 35.207 28.216 4.286 1.00 0.00 C ATOM 58 O ASP A 5 36.191 28.507 3.631 1.00 0.00 O ATOM 59 CB ASP A 5 35.502 30.516 5.340 1.00 0.00 C ATOM 60 CG ASP A 5 35.036 31.520 6.387 1.00 0.00 C ATOM 61 OD1 ASP A 5 34.088 32.250 5.993 1.00 0.00 O ATOM 62 OD2 ASP A 5 35.652 31.678 7.456 1.00 0.00 O ATOM 0 HA ASP A 5 33.770 29.346 5.331 1.00 0.00 H new ATOM 0 HB2 ASP A 5 36.580 30.388 5.434 1.00 0.00 H new ATOM 0 HB3 ASP A 5 35.316 30.932 4.350 1.00 0.00 H new ATOM 67 N VAL A 6 34.549 27.065 4.084 1.00 0.00 N ATOM 68 CA VAL A 6 34.765 26.021 3.105 1.00 0.00 C ATOM 69 C VAL A 6 33.559 25.312 2.512 1.00 0.00 C ATOM 70 O VAL A 6 32.468 25.387 3.080 1.00 0.00 O ATOM 71 CB VAL A 6 35.842 25.049 3.562 1.00 0.00 C ATOM 72 CG1 VAL A 6 37.180 25.153 2.829 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.212 25.006 5.046 1.00 0.00 C ATOM 0 H VAL A 6 33.759 26.828 4.684 1.00 0.00 H new ATOM 0 HA VAL A 6 35.111 26.587 2.241 1.00 0.00 H new ATOM 0 HB VAL A 6 35.295 24.141 3.308 1.00 0.00 H new ATOM 0 HG11 VAL A 6 37.874 24.416 3.233 1.00 0.00 H new ATOM 0 HG12 VAL A 6 37.028 24.964 1.766 1.00 0.00 H new ATOM 0 HG13 VAL A 6 37.592 26.153 2.965 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.993 24.263 5.205 1.00 0.00 H new ATOM 0 HG22 VAL A 6 36.574 25.985 5.359 1.00 0.00 H new ATOM 0 HG23 VAL A 6 35.333 24.739 5.633 1.00 0.00 H new ATOM 83 N TYR A 7 33.737 24.458 1.509 1.00 0.00 N ATOM 84 CA TYR A 7 32.699 23.592 0.991 1.00 0.00 C ATOM 85 C TYR A 7 32.360 22.434 1.919 1.00 0.00 C ATOM 86 O TYR A 7 33.159 21.828 2.635 1.00 0.00 O ATOM 87 CB TYR A 7 33.166 23.170 -0.398 1.00 0.00 C ATOM 88 CG TYR A 7 34.570 22.611 -0.420 1.00 0.00 C ATOM 89 CD1 TYR A 7 35.657 23.471 -0.611 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.778 21.238 -0.291 1.00 0.00 C ATOM 91 CE1 TYR A 7 36.932 22.895 -0.721 1.00 0.00 C ATOM 92 CE2 TYR A 7 36.028 20.643 -0.506 1.00 0.00 C ATOM 93 CZ TYR A 7 37.116 21.496 -0.743 1.00 0.00 C ATOM 94 OH TYR A 7 38.363 20.994 -0.965 1.00 0.00 O ATOM 0 H TYR A 7 34.630 24.351 1.027 1.00 0.00 H new ATOM 0 HA TYR A 7 31.745 24.115 0.924 1.00 0.00 H new ATOM 0 HB2 TYR A 7 32.479 22.420 -0.791 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.116 24.030 -1.066 1.00 0.00 H new ATOM 0 HD1 TYR A 7 35.520 24.541 -0.672 1.00 0.00 H new ATOM 0 HD2 TYR A 7 33.944 20.610 -0.015 1.00 0.00 H new ATOM 0 HE1 TYR A 7 37.796 23.540 -0.791 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.149 19.570 -0.490 1.00 0.00 H new ATOM 0 HH TYR A 7 38.329 20.015 -0.950 1.00 0.00 H new ATOM 104 N CYS A 8 31.109 21.977 1.852 1.00 0.00 N ATOM 105 CA CYS A 8 30.624 20.680 2.268 1.00 0.00 C ATOM 106 C CYS A 8 29.602 20.120 1.289 1.00 0.00 C ATOM 107 O CYS A 8 28.660 20.805 0.899 1.00 0.00 O ATOM 108 CB CYS A 8 30.142 20.847 3.696 1.00 0.00 C ATOM 109 SG CYS A 8 29.836 19.301 4.581 1.00 0.00 S ATOM 0 H CYS A 8 30.359 22.556 1.475 1.00 0.00 H new ATOM 0 HA CYS A 8 31.403 19.918 2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.883 21.425 4.249 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.222 21.432 3.688 1.00 0.00 H new ATOM 0 HG CYS A 8 29.432 19.565 5.788 1.00 0.00 H new ATOM 142 N LYS A 11 28.613 22.329 -2.065 1.00 0.00 N ATOM 143 CA LYS A 11 28.393 23.739 -1.836 1.00 0.00 C ATOM 144 C LYS A 11 28.921 24.290 -0.520 1.00 0.00 C ATOM 145 O LYS A 11 29.281 23.538 0.375 1.00 0.00 O ATOM 146 CB LYS A 11 26.892 24.037 -1.899 1.00 0.00 C ATOM 147 CG LYS A 11 26.123 23.414 -0.729 1.00 0.00 C ATOM 148 CD LYS A 11 24.727 23.048 -1.230 1.00 0.00 C ATOM 149 CE LYS A 11 23.705 22.837 -0.115 1.00 0.00 C ATOM 150 NZ LYS A 11 23.409 24.040 0.675 1.00 0.00 N ATOM 0 HA LYS A 11 28.962 24.234 -2.623 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.738 25.116 -1.898 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.488 23.659 -2.838 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.641 22.529 -0.360 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.059 24.116 0.103 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.371 23.838 -1.892 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.793 22.138 -1.826 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.778 22.469 -0.554 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.072 22.059 0.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.592 23.858 1.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 24.235 24.285 1.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.190 24.830 0.035 1.00 0.00 H new ATOM 164 N TYR A 12 29.119 25.605 -0.533 1.00 0.00 N ATOM 165 CA TYR A 12 29.667 26.346 0.578 1.00 0.00 C ATOM 166 C TYR A 12 28.801 26.529 1.812 1.00 0.00 C ATOM 167 O TYR A 12 27.725 27.121 1.723 1.00 0.00 O ATOM 168 CB TYR A 12 30.324 27.647 0.119 1.00 0.00 C ATOM 169 CG TYR A 12 31.832 27.608 -0.038 1.00 0.00 C ATOM 170 CD1 TYR A 12 32.411 26.762 -0.986 1.00 0.00 C ATOM 171 CD2 TYR A 12 32.637 28.400 0.794 1.00 0.00 C ATOM 172 CE1 TYR A 12 33.791 26.806 -1.214 1.00 0.00 C ATOM 173 CE2 TYR A 12 34.027 28.365 0.665 1.00 0.00 C ATOM 174 CZ TYR A 12 34.601 27.558 -0.332 1.00 0.00 C ATOM 175 OH TYR A 12 35.953 27.604 -0.539 1.00 0.00 O ATOM 0 H TYR A 12 28.895 26.190 -1.338 1.00 0.00 H new ATOM 0 HA TYR A 12 30.433 25.670 0.957 1.00 0.00 H new ATOM 0 HB2 TYR A 12 29.886 27.935 -0.837 1.00 0.00 H new ATOM 0 HB3 TYR A 12 30.073 28.430 0.834 1.00 0.00 H new ATOM 0 HD1 TYR A 12 31.794 26.073 -1.544 1.00 0.00 H new ATOM 0 HD2 TYR A 12 32.181 29.038 1.536 1.00 0.00 H new ATOM 0 HE1 TYR A 12 34.229 26.276 -2.047 1.00 0.00 H new ATOM 0 HE2 TYR A 12 34.653 28.950 1.323 1.00 0.00 H new ATOM 0 HH TYR A 12 36.371 28.162 0.150 1.00 0.00 H new