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 36.342 27.618 6.807 1.00 0.00 N ATOM 56 CA ASP A 5 36.260 27.529 5.364 1.00 0.00 C ATOM 57 C ASP A 5 34.940 27.973 4.766 1.00 0.00 C ATOM 58 O ASP A 5 34.220 28.814 5.313 1.00 0.00 O ATOM 59 CB ASP A 5 36.558 26.080 5.023 1.00 0.00 C ATOM 60 CG ASP A 5 37.116 25.870 3.619 1.00 0.00 C ATOM 61 OD1 ASP A 5 36.292 25.558 2.726 1.00 0.00 O ATOM 62 OD2 ASP A 5 38.267 26.317 3.398 1.00 0.00 O ATOM 0 HA ASP A 5 36.976 28.225 4.927 1.00 0.00 H new ATOM 0 HB2 ASP A 5 37.271 25.687 5.748 1.00 0.00 H new ATOM 0 HB3 ASP A 5 35.643 25.498 5.129 1.00 0.00 H new ATOM 67 N VAL A 6 34.467 27.366 3.672 1.00 0.00 N ATOM 68 CA VAL A 6 33.173 27.603 3.065 1.00 0.00 C ATOM 69 C VAL A 6 32.662 26.366 2.339 1.00 0.00 C ATOM 70 O VAL A 6 31.488 26.406 1.966 1.00 0.00 O ATOM 71 CB VAL A 6 33.165 28.725 2.035 1.00 0.00 C ATOM 72 CG1 VAL A 6 33.152 30.112 2.682 1.00 0.00 C ATOM 73 CG2 VAL A 6 34.310 28.774 1.024 1.00 0.00 C ATOM 0 H VAL A 6 35.010 26.664 3.169 1.00 0.00 H new ATOM 0 HA VAL A 6 32.539 27.878 3.908 1.00 0.00 H new ATOM 0 HB VAL A 6 32.249 28.477 1.498 1.00 0.00 H new ATOM 0 HG11 VAL A 6 33.147 30.876 1.905 1.00 0.00 H new ATOM 0 HG12 VAL A 6 32.260 30.217 3.300 1.00 0.00 H new ATOM 0 HG13 VAL A 6 34.040 30.232 3.303 1.00 0.00 H new ATOM 0 HG21 VAL A 6 34.170 29.624 0.357 1.00 0.00 H new ATOM 0 HG22 VAL A 6 35.258 28.880 1.552 1.00 0.00 H new ATOM 0 HG23 VAL A 6 34.320 27.853 0.441 1.00 0.00 H new ATOM 83 N TYR A 7 33.418 25.298 2.075 1.00 0.00 N ATOM 84 CA TYR A 7 33.034 24.199 1.204 1.00 0.00 C ATOM 85 C TYR A 7 32.613 22.937 1.943 1.00 0.00 C ATOM 86 O TYR A 7 33.384 22.364 2.710 1.00 0.00 O ATOM 87 CB TYR A 7 34.148 23.988 0.177 1.00 0.00 C ATOM 88 CG TYR A 7 34.077 24.751 -1.128 1.00 0.00 C ATOM 89 CD1 TYR A 7 33.180 25.817 -1.256 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.828 24.372 -2.245 1.00 0.00 C ATOM 91 CE1 TYR A 7 33.123 26.580 -2.426 1.00 0.00 C ATOM 92 CE2 TYR A 7 34.745 25.102 -3.434 1.00 0.00 C ATOM 93 CZ TYR A 7 33.917 26.234 -3.541 1.00 0.00 C ATOM 94 OH TYR A 7 33.911 27.019 -4.662 1.00 0.00 O ATOM 0 H TYR A 7 34.347 25.176 2.479 1.00 0.00 H new ATOM 0 HA TYR A 7 32.120 24.469 0.676 1.00 0.00 H new ATOM 0 HB2 TYR A 7 35.094 24.238 0.657 1.00 0.00 H new ATOM 0 HB3 TYR A 7 34.183 22.925 -0.061 1.00 0.00 H new ATOM 0 HD1 TYR A 7 32.519 26.055 -0.436 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.476 23.510 -2.189 1.00 0.00 H new ATOM 0 HE1 TYR A 7 32.469 27.438 -2.477 1.00 0.00 H new ATOM 0 HE2 TYR A 7 35.328 24.791 -4.288 1.00 0.00 H new ATOM 0 HH TYR A 7 34.514 26.636 -5.333 1.00 0.00 H new ATOM 104 N CYS A 8 31.390 22.464 1.722 1.00 0.00 N ATOM 105 CA CYS A 8 30.924 21.244 2.362 1.00 0.00 C ATOM 106 C CYS A 8 30.004 20.421 1.465 1.00 0.00 C ATOM 107 O CYS A 8 29.049 20.936 0.893 1.00 0.00 O ATOM 108 CB CYS A 8 30.214 21.519 3.689 1.00 0.00 C ATOM 109 SG CYS A 8 29.696 20.017 4.546 1.00 0.00 S ATOM 0 H CYS A 8 30.708 22.907 1.106 1.00 0.00 H new ATOM 0 HA CYS A 8 31.827 20.665 2.556 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.879 22.088 4.338 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.340 22.143 3.503 1.00 0.00 H new ATOM 0 HG CYS A 8 29.106 20.335 5.660 1.00 0.00 H new ATOM 142 N LYS A 11 28.857 21.944 -1.973 1.00 0.00 N ATOM 143 CA LYS A 11 28.055 23.142 -1.845 1.00 0.00 C ATOM 144 C LYS A 11 28.783 24.135 -0.948 1.00 0.00 C ATOM 145 O LYS A 11 29.816 23.833 -0.355 1.00 0.00 O ATOM 146 CB LYS A 11 26.696 22.807 -1.236 1.00 0.00 C ATOM 147 CG LYS A 11 25.904 21.838 -2.099 1.00 0.00 C ATOM 148 CD LYS A 11 24.454 21.751 -1.639 1.00 0.00 C ATOM 149 CE LYS A 11 23.886 20.501 -2.284 1.00 0.00 C ATOM 150 NZ LYS A 11 23.159 19.711 -1.272 1.00 0.00 N ATOM 0 HA LYS A 11 27.899 23.576 -2.833 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.840 22.375 -0.246 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.123 23.725 -1.103 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.940 22.161 -3.140 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.362 20.850 -2.056 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.392 21.692 -0.552 1.00 0.00 H new ATOM 0 HD3 LYS A 11 23.894 22.636 -1.943 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.215 20.772 -3.099 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.690 19.905 -2.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.770 18.854 -1.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 23.811 19.441 -0.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.383 20.281 -0.879 1.00 0.00 H new ATOM 164 N TYR A 12 28.281 25.364 -0.921 1.00 0.00 N ATOM 165 CA TYR A 12 28.546 26.322 0.135 1.00 0.00 C ATOM 166 C TYR A 12 27.956 25.912 1.482 1.00 0.00 C ATOM 167 O TYR A 12 26.973 25.194 1.609 1.00 0.00 O ATOM 168 CB TYR A 12 28.033 27.660 -0.391 1.00 0.00 C ATOM 169 CG TYR A 12 28.983 28.577 -1.119 1.00 0.00 C ATOM 170 CD1 TYR A 12 29.550 28.181 -2.341 1.00 0.00 C ATOM 171 CD2 TYR A 12 29.423 29.761 -0.534 1.00 0.00 C ATOM 172 CE1 TYR A 12 30.573 28.964 -2.895 1.00 0.00 C ATOM 173 CE2 TYR A 12 30.484 30.526 -1.038 1.00 0.00 C ATOM 174 CZ TYR A 12 31.041 30.138 -2.265 1.00 0.00 C ATOM 175 OH TYR A 12 32.140 30.765 -2.791 1.00 0.00 O ATOM 0 H TYR A 12 27.666 25.726 -1.650 1.00 0.00 H new ATOM 0 HA TYR A 12 29.611 26.384 0.359 1.00 0.00 H new ATOM 0 HB2 TYR A 12 27.200 27.451 -1.062 1.00 0.00 H new ATOM 0 HB3 TYR A 12 27.629 28.213 0.457 1.00 0.00 H new ATOM 0 HD1 TYR A 12 29.205 27.290 -2.845 1.00 0.00 H new ATOM 0 HD2 TYR A 12 28.920 30.109 0.356 1.00 0.00 H new ATOM 0 HE1 TYR A 12 31.016 28.660 -3.832 1.00 0.00 H new ATOM 0 HE2 TYR A 12 30.859 31.384 -0.500 1.00 0.00 H new ATOM 0 HH TYR A 12 32.350 31.560 -2.258 1.00 0.00 H new