USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N ASP A 5 34.431 28.226 6.631 1.00 0.00 N ATOM 56 CA ASP A 5 33.863 29.011 5.539 1.00 0.00 C ATOM 57 C ASP A 5 34.065 28.456 4.137 1.00 0.00 C ATOM 58 O ASP A 5 33.891 29.187 3.168 1.00 0.00 O ATOM 59 CB ASP A 5 34.335 30.452 5.639 1.00 0.00 C ATOM 60 CG ASP A 5 35.823 30.778 5.573 1.00 0.00 C ATOM 61 OD1 ASP A 5 36.249 31.894 5.952 1.00 0.00 O ATOM 62 OD2 ASP A 5 36.597 29.970 5.024 1.00 0.00 O ATOM 0 HA ASP A 5 32.784 28.952 5.679 1.00 0.00 H new ATOM 0 HB2 ASP A 5 33.846 31.008 4.839 1.00 0.00 H new ATOM 0 HB3 ASP A 5 33.958 30.851 6.581 1.00 0.00 H new ATOM 67 N VAL A 6 34.468 27.188 3.970 1.00 0.00 N ATOM 68 CA VAL A 6 34.778 26.583 2.694 1.00 0.00 C ATOM 69 C VAL A 6 33.723 25.562 2.263 1.00 0.00 C ATOM 70 O VAL A 6 32.606 25.592 2.781 1.00 0.00 O ATOM 71 CB VAL A 6 36.158 25.945 2.792 1.00 0.00 C ATOM 72 CG1 VAL A 6 37.295 26.955 2.707 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.314 24.876 3.874 1.00 0.00 C ATOM 0 H VAL A 6 34.587 26.546 4.753 1.00 0.00 H new ATOM 0 HA VAL A 6 34.776 27.355 1.925 1.00 0.00 H new ATOM 0 HB VAL A 6 36.247 25.352 1.882 1.00 0.00 H new ATOM 0 HG11 VAL A 6 38.250 26.435 2.783 1.00 0.00 H new ATOM 0 HG12 VAL A 6 37.244 27.481 1.754 1.00 0.00 H new ATOM 0 HG13 VAL A 6 37.206 27.672 3.523 1.00 0.00 H new ATOM 0 HG21 VAL A 6 37.332 24.488 3.858 1.00 0.00 H new ATOM 0 HG22 VAL A 6 36.108 25.314 4.851 1.00 0.00 H new ATOM 0 HG23 VAL A 6 35.613 24.063 3.686 1.00 0.00 H new ATOM 83 N TYR A 7 33.968 24.719 1.260 1.00 0.00 N ATOM 84 CA TYR A 7 33.051 23.740 0.721 1.00 0.00 C ATOM 85 C TYR A 7 32.803 22.576 1.664 1.00 0.00 C ATOM 86 O TYR A 7 33.709 21.982 2.234 1.00 0.00 O ATOM 87 CB TYR A 7 33.351 23.259 -0.698 1.00 0.00 C ATOM 88 CG TYR A 7 34.526 22.318 -0.855 1.00 0.00 C ATOM 89 CD1 TYR A 7 35.796 22.844 -1.088 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.335 20.945 -0.626 1.00 0.00 C ATOM 91 CE1 TYR A 7 36.851 21.952 -1.317 1.00 0.00 C ATOM 92 CE2 TYR A 7 35.413 20.063 -0.710 1.00 0.00 C ATOM 93 CZ TYR A 7 36.679 20.576 -1.047 1.00 0.00 C ATOM 94 OH TYR A 7 37.780 19.767 -1.027 1.00 0.00 O ATOM 0 H TYR A 7 34.868 24.708 0.780 1.00 0.00 H new ATOM 0 HA TYR A 7 32.122 24.303 0.630 1.00 0.00 H new ATOM 0 HB2 TYR A 7 32.461 22.763 -1.086 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.527 24.133 -1.325 1.00 0.00 H new ATOM 0 HD1 TYR A 7 35.962 23.911 -1.092 1.00 0.00 H new ATOM 0 HD2 TYR A 7 33.351 20.571 -0.384 1.00 0.00 H new ATOM 0 HE1 TYR A 7 37.794 22.315 -1.699 1.00 0.00 H new ATOM 0 HE2 TYR A 7 35.278 19.008 -0.520 1.00 0.00 H new ATOM 0 HH TYR A 7 37.507 18.847 -0.827 1.00 0.00 H new ATOM 104 N CYS A 8 31.538 22.188 1.835 1.00 0.00 N ATOM 105 CA CYS A 8 31.170 20.849 2.259 1.00 0.00 C ATOM 106 C CYS A 8 29.907 20.288 1.625 1.00 0.00 C ATOM 107 O CYS A 8 28.895 20.994 1.688 1.00 0.00 O ATOM 108 CB CYS A 8 30.968 20.927 3.769 1.00 0.00 C ATOM 109 SG CYS A 8 30.581 19.286 4.406 1.00 0.00 S ATOM 0 H CYS A 8 30.739 22.803 1.680 1.00 0.00 H new ATOM 0 HA CYS A 8 31.965 20.172 1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 8 31.868 21.312 4.248 1.00 0.00 H new ATOM 0 HB3 CYS A 8 30.160 21.620 4.004 1.00 0.00 H new ATOM 0 HG CYS A 8 30.410 19.349 5.693 1.00 0.00 H new ATOM 142 N LYS A 11 28.633 22.297 -1.789 1.00 0.00 N ATOM 143 CA LYS A 11 28.494 23.733 -1.674 1.00 0.00 C ATOM 144 C LYS A 11 29.329 24.360 -0.572 1.00 0.00 C ATOM 145 O LYS A 11 29.792 23.629 0.309 1.00 0.00 O ATOM 146 CB LYS A 11 27.010 24.097 -1.619 1.00 0.00 C ATOM 147 CG LYS A 11 26.187 23.429 -0.524 1.00 0.00 C ATOM 148 CD LYS A 11 24.735 23.871 -0.374 1.00 0.00 C ATOM 149 CE LYS A 11 24.033 23.015 0.683 1.00 0.00 C ATOM 150 NZ LYS A 11 24.392 23.479 2.033 1.00 0.00 N ATOM 0 HA LYS A 11 28.921 24.181 -2.571 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.928 25.177 -1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.562 23.850 -2.581 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.196 22.354 -0.703 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.691 23.597 0.428 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.694 24.922 -0.088 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.218 23.780 -1.329 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.953 23.070 0.547 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.317 21.970 0.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 23.910 22.891 2.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 25.421 23.405 2.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 24.099 24.470 2.149 1.00 0.00 H new ATOM 164 N TYR A 12 29.548 25.669 -0.633 1.00 0.00 N ATOM 165 CA TYR A 12 30.197 26.416 0.429 1.00 0.00 C ATOM 166 C TYR A 12 29.269 26.712 1.598 1.00 0.00 C ATOM 167 O TYR A 12 28.248 27.362 1.391 1.00 0.00 O ATOM 168 CB TYR A 12 30.818 27.758 0.049 1.00 0.00 C ATOM 169 CG TYR A 12 32.173 27.686 -0.615 1.00 0.00 C ATOM 170 CD1 TYR A 12 32.429 26.800 -1.668 1.00 0.00 C ATOM 171 CD2 TYR A 12 33.244 28.406 -0.091 1.00 0.00 C ATOM 172 CE1 TYR A 12 33.706 26.638 -2.236 1.00 0.00 C ATOM 173 CE2 TYR A 12 34.537 28.261 -0.610 1.00 0.00 C ATOM 174 CZ TYR A 12 34.740 27.453 -1.748 1.00 0.00 C ATOM 175 OH TYR A 12 36.025 27.281 -2.180 1.00 0.00 O ATOM 0 H TYR A 12 29.276 26.244 -1.431 1.00 0.00 H new ATOM 0 HA TYR A 12 30.999 25.726 0.691 1.00 0.00 H new ATOM 0 HB2 TYR A 12 30.133 28.279 -0.620 1.00 0.00 H new ATOM 0 HB3 TYR A 12 30.907 28.365 0.950 1.00 0.00 H new ATOM 0 HD1 TYR A 12 31.611 26.215 -2.062 1.00 0.00 H new ATOM 0 HD2 TYR A 12 33.075 29.088 0.729 1.00 0.00 H new ATOM 0 HE1 TYR A 12 33.884 25.914 -3.018 1.00 0.00 H new ATOM 0 HE2 TYR A 12 35.371 28.763 -0.143 1.00 0.00 H new ATOM 0 HH TYR A 12 36.609 27.932 -1.738 1.00 0.00 H new