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 35.912 26.596 7.201 1.00 0.00 N ATOM 56 CA ASP A 5 35.733 26.092 5.863 1.00 0.00 C ATOM 57 C ASP A 5 35.159 27.014 4.793 1.00 0.00 C ATOM 58 O ASP A 5 34.895 28.195 5.000 1.00 0.00 O ATOM 59 CB ASP A 5 35.094 24.708 5.962 1.00 0.00 C ATOM 60 CG ASP A 5 35.698 23.728 4.962 1.00 0.00 C ATOM 61 OD1 ASP A 5 36.368 22.813 5.487 1.00 0.00 O ATOM 62 OD2 ASP A 5 35.579 23.891 3.726 1.00 0.00 O ATOM 0 HA ASP A 5 36.730 26.020 5.429 1.00 0.00 H new ATOM 0 HB2 ASP A 5 35.223 24.320 6.973 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.021 24.790 5.787 1.00 0.00 H new ATOM 67 N VAL A 6 34.929 26.470 3.596 1.00 0.00 N ATOM 68 CA VAL A 6 34.222 27.053 2.470 1.00 0.00 C ATOM 69 C VAL A 6 33.238 26.111 1.815 1.00 0.00 C ATOM 70 O VAL A 6 32.246 26.568 1.260 1.00 0.00 O ATOM 71 CB VAL A 6 35.138 27.723 1.446 1.00 0.00 C ATOM 72 CG1 VAL A 6 35.548 29.131 1.856 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.408 26.965 1.109 1.00 0.00 C ATOM 0 H VAL A 6 35.264 25.531 3.379 1.00 0.00 H new ATOM 0 HA VAL A 6 33.629 27.852 2.916 1.00 0.00 H new ATOM 0 HB VAL A 6 34.509 27.740 0.556 1.00 0.00 H new ATOM 0 HG11 VAL A 6 36.198 29.558 1.092 1.00 0.00 H new ATOM 0 HG12 VAL A 6 34.659 29.752 1.964 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.082 29.093 2.806 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.984 27.528 0.374 1.00 0.00 H new ATOM 0 HG22 VAL A 6 37.003 26.833 2.012 1.00 0.00 H new ATOM 0 HG23 VAL A 6 36.151 25.989 0.698 1.00 0.00 H new ATOM 83 N TYR A 7 33.397 24.790 1.927 1.00 0.00 N ATOM 84 CA TYR A 7 32.697 23.830 1.091 1.00 0.00 C ATOM 85 C TYR A 7 32.436 22.630 1.990 1.00 0.00 C ATOM 86 O TYR A 7 33.279 22.116 2.733 1.00 0.00 O ATOM 87 CB TYR A 7 33.497 23.445 -0.149 1.00 0.00 C ATOM 88 CG TYR A 7 33.142 24.245 -1.377 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.144 23.774 -2.246 1.00 0.00 C ATOM 90 CD2 TYR A 7 33.830 25.404 -1.728 1.00 0.00 C ATOM 91 CE1 TYR A 7 31.876 24.388 -3.476 1.00 0.00 C ATOM 92 CE2 TYR A 7 33.680 25.935 -3.019 1.00 0.00 C ATOM 93 CZ TYR A 7 32.580 25.561 -3.815 1.00 0.00 C ATOM 94 OH TYR A 7 32.309 26.156 -5.016 1.00 0.00 O ATOM 0 H TYR A 7 34.022 24.360 2.608 1.00 0.00 H new ATOM 0 HA TYR A 7 31.771 24.251 0.699 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.559 23.573 0.061 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.338 22.387 -0.358 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.564 22.910 -1.956 1.00 0.00 H new ATOM 0 HD2 TYR A 7 34.475 25.891 -1.012 1.00 0.00 H new ATOM 0 HE1 TYR A 7 31.144 23.971 -4.152 1.00 0.00 H new ATOM 0 HE2 TYR A 7 34.410 26.632 -3.403 1.00 0.00 H new ATOM 0 HH TYR A 7 32.866 26.956 -5.118 1.00 0.00 H new ATOM 104 N CYS A 8 31.198 22.150 1.877 1.00 0.00 N ATOM 105 CA CYS A 8 30.701 20.876 2.340 1.00 0.00 C ATOM 106 C CYS A 8 29.728 20.296 1.327 1.00 0.00 C ATOM 107 O CYS A 8 28.970 21.054 0.732 1.00 0.00 O ATOM 108 CB CYS A 8 30.162 20.982 3.768 1.00 0.00 C ATOM 109 SG CYS A 8 29.759 19.406 4.564 1.00 0.00 S ATOM 0 H CYS A 8 30.466 22.694 1.421 1.00 0.00 H new ATOM 0 HA CYS A 8 31.518 20.158 2.408 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.900 21.500 4.380 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.266 21.603 3.755 1.00 0.00 H new ATOM 0 HG CYS A 8 29.316 19.628 5.766 1.00 0.00 H new ATOM 142 N LYS A 11 28.865 22.048 -2.169 1.00 0.00 N ATOM 143 CA LYS A 11 28.461 23.439 -2.181 1.00 0.00 C ATOM 144 C LYS A 11 28.925 24.178 -0.934 1.00 0.00 C ATOM 145 O LYS A 11 29.593 23.662 -0.032 1.00 0.00 O ATOM 146 CB LYS A 11 26.939 23.588 -2.269 1.00 0.00 C ATOM 147 CG LYS A 11 26.407 23.024 -3.582 1.00 0.00 C ATOM 148 CD LYS A 11 24.892 23.088 -3.739 1.00 0.00 C ATOM 149 CE LYS A 11 24.199 22.164 -2.744 1.00 0.00 C ATOM 150 NZ LYS A 11 22.932 21.701 -3.334 1.00 0.00 N ATOM 0 HA LYS A 11 28.931 23.872 -3.064 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.471 23.071 -1.431 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.668 24.640 -2.185 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.867 23.568 -4.407 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.723 21.985 -3.669 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.550 24.112 -3.588 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.616 22.806 -4.755 1.00 0.00 H new ATOM 0 HE2 LYS A 11 24.839 21.314 -2.509 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.010 22.690 -1.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.448 21.069 -2.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 22.324 22.520 -3.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.127 21.187 -4.217 1.00 0.00 H new ATOM 164 N TYR A 12 28.666 25.471 -0.751 1.00 0.00 N ATOM 165 CA TYR A 12 29.298 26.413 0.162 1.00 0.00 C ATOM 166 C TYR A 12 28.847 26.365 1.617 1.00 0.00 C ATOM 167 O TYR A 12 27.639 26.254 1.810 1.00 0.00 O ATOM 168 CB TYR A 12 29.199 27.810 -0.419 1.00 0.00 C ATOM 169 CG TYR A 12 30.517 28.540 -0.460 1.00 0.00 C ATOM 170 CD1 TYR A 12 31.490 28.224 -1.415 1.00 0.00 C ATOM 171 CD2 TYR A 12 30.727 29.645 0.381 1.00 0.00 C ATOM 172 CE1 TYR A 12 32.674 28.962 -1.520 1.00 0.00 C ATOM 173 CE2 TYR A 12 31.917 30.373 0.262 1.00 0.00 C ATOM 174 CZ TYR A 12 32.949 30.013 -0.624 1.00 0.00 C ATOM 175 OH TYR A 12 34.151 30.655 -0.686 1.00 0.00 O ATOM 0 H TYR A 12 27.934 25.928 -1.295 1.00 0.00 H new ATOM 0 HA TYR A 12 30.338 26.095 0.235 1.00 0.00 H new ATOM 0 HB2 TYR A 12 28.796 27.747 -1.430 1.00 0.00 H new ATOM 0 HB3 TYR A 12 28.490 28.391 0.171 1.00 0.00 H new ATOM 0 HD1 TYR A 12 31.323 27.393 -2.085 1.00 0.00 H new ATOM 0 HD2 TYR A 12 29.981 29.929 1.109 1.00 0.00 H new ATOM 0 HE1 TYR A 12 33.385 28.723 -2.297 1.00 0.00 H new ATOM 0 HE2 TYR A 12 32.049 31.250 0.878 1.00 0.00 H new ATOM 0 HH TYR A 12 34.183 31.356 -0.001 1.00 0.00 H new