USER MOD reduce.3.24.130724 H: found=0, std=0, add=42, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 44 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 1.244 -1.734 2.328 1.00 0.48 N ATOM 22 CA CYS A 3 -0.006 -1.106 1.913 1.00 0.35 C ATOM 23 C CYS A 3 -0.126 0.309 2.484 1.00 0.36 C ATOM 24 O CYS A 3 -1.023 0.620 3.267 1.00 0.54 O ATOM 25 CB CYS A 3 -1.199 -1.991 2.286 1.00 0.54 C ATOM 26 SG CYS A 3 -2.610 -1.849 1.154 1.00 1.78 S ATOM 0 HA CYS A 3 -0.005 -1.005 0.828 1.00 0.35 H new ATOM 0 HB2 CYS A 3 -0.872 -3.030 2.313 1.00 0.54 H new ATOM 0 HB3 CYS A 3 -1.528 -1.734 3.293 1.00 0.54 H new ATOM 31 N TYR A 4 0.767 1.200 2.063 1.00 0.36 N ATOM 32 CA TYR A 4 0.914 2.509 2.660 1.00 0.41 C ATOM 33 C TYR A 4 0.190 3.512 1.774 1.00 0.36 C ATOM 34 O TYR A 4 0.777 4.178 0.928 1.00 0.62 O ATOM 35 CB TYR A 4 2.398 2.819 2.865 1.00 0.52 C ATOM 36 CG TYR A 4 2.592 3.936 3.861 1.00 0.59 C ATOM 37 CD1 TYR A 4 2.518 3.652 5.236 1.00 2.08 C ATOM 38 CD2 TYR A 4 2.774 5.257 3.421 1.00 1.82 C ATOM 39 CE1 TYR A 4 2.624 4.689 6.176 1.00 2.19 C ATOM 40 CE2 TYR A 4 2.885 6.301 4.356 1.00 1.77 C ATOM 41 CZ TYR A 4 2.806 6.021 5.741 1.00 0.76 C ATOM 42 OH TYR A 4 2.882 7.021 6.662 1.00 0.88 O ATOM 0 H TYR A 4 1.411 1.025 1.291 1.00 0.36 H new ATOM 0 HA TYR A 4 0.462 2.559 3.651 1.00 0.41 H new ATOM 0 HB2 TYR A 4 2.914 1.924 3.214 1.00 0.52 H new ATOM 0 HB3 TYR A 4 2.849 3.096 1.912 1.00 0.52 H new ATOM 0 HD1 TYR A 4 2.379 2.634 5.570 1.00 2.08 H new ATOM 0 HD2 TYR A 4 2.829 5.471 2.364 1.00 1.82 H new ATOM 0 HE1 TYR A 4 2.566 4.469 7.232 1.00 2.19 H new ATOM 0 HE2 TYR A 4 3.030 7.316 4.017 1.00 1.77 H new ATOM 0 HH TYR A 4 3.009 7.878 6.204 1.00 0.88 H new ATOM 76 N LYS A 6 -3.271 2.342 0.731 1.00 0.17 N ATOM 77 CA LYS A 6 -3.966 1.330 -0.060 1.00 0.26 C ATOM 78 C LYS A 6 -3.212 0.977 -1.341 1.00 0.26 C ATOM 79 O LYS A 6 -3.772 0.352 -2.232 1.00 0.35 O ATOM 80 CB LYS A 6 -5.420 1.718 -0.367 1.00 0.37 C ATOM 81 CG LYS A 6 -6.206 2.203 0.853 1.00 0.44 C ATOM 82 CD LYS A 6 -5.921 1.373 2.110 1.00 0.60 C ATOM 83 CE LYS A 6 -7.006 1.654 3.151 1.00 0.71 C ATOM 84 NZ LYS A 6 -8.064 0.622 3.147 1.00 0.89 N ATOM 0 HA LYS A 6 -3.994 0.435 0.562 1.00 0.26 H new ATOM 0 HB2 LYS A 6 -5.424 2.502 -1.124 1.00 0.37 H new ATOM 0 HB3 LYS A 6 -5.932 0.857 -0.797 1.00 0.37 H new ATOM 0 HG2 LYS A 6 -5.958 3.246 1.048 1.00 0.44 H new ATOM 0 HG3 LYS A 6 -7.273 2.164 0.631 1.00 0.44 H new ATOM 0 HD2 LYS A 6 -5.902 0.311 1.864 1.00 0.60 H new ATOM 0 HD3 LYS A 6 -4.940 1.624 2.512 1.00 0.60 H new ATOM 0 HE2 LYS A 6 -6.553 1.704 4.141 1.00 0.71 H new ATOM 0 HE3 LYS A 6 -7.451 2.629 2.955 1.00 0.71 H new ATOM 0 HZ1 LYS A 6 -8.777 0.853 3.868 1.00 0.89 H new ATOM 0 HZ2 LYS A 6 -8.515 0.591 2.211 1.00 0.89 H new ATOM 0 HZ3 LYS A 6 -7.645 -0.306 3.360 1.00 0.89 H new ATOM 98 N THR A 7 -1.929 1.329 -1.416 1.00 0.19 N ATOM 99 CA THR A 7 -1.087 1.009 -2.552 1.00 0.24 C ATOM 100 C THR A 7 -0.921 -0.504 -2.688 1.00 0.28 C ATOM 101 O THR A 7 -0.864 -0.999 -3.806 1.00 0.35 O ATOM 102 CB THR A 7 0.230 1.786 -2.421 1.00 0.23 C ATOM 103 OG1 THR A 7 1.028 1.691 -3.576 1.00 0.27 O ATOM 104 CG2 THR A 7 1.005 1.287 -1.221 1.00 0.24 C ATOM 0 H THR A 7 -1.448 1.848 -0.681 1.00 0.19 H new ATOM 0 HA THR A 7 -1.550 1.324 -3.487 1.00 0.24 H new ATOM 0 HB THR A 7 -0.027 2.837 -2.289 1.00 0.23 H new ATOM 0 HG1 THR A 7 1.854 2.202 -3.446 1.00 0.27 H new ATOM 0 HG21 THR A 7 1.939 1.843 -1.134 1.00 0.24 H new ATOM 0 HG22 THR A 7 0.411 1.432 -0.319 1.00 0.24 H new ATOM 0 HG23 THR A 7 1.224 0.226 -1.345 1.00 0.24 H new ATOM 112 N CYS A 8 -0.856 -1.207 -1.546 1.00 0.31 N ATOM 113 CA CYS A 8 -0.513 -2.620 -1.407 1.00 0.24 C ATOM 114 C CYS A 8 0.473 -3.045 -2.488 1.00 0.22 C ATOM 115 O CYS A 8 0.104 -3.737 -3.436 1.00 0.31 O ATOM 116 CB CYS A 8 -1.782 -3.469 -1.411 1.00 0.31 C ATOM 117 SG CYS A 8 -2.662 -3.646 0.177 1.00 0.62 S ATOM 0 H CYS A 8 -1.054 -0.773 -0.645 1.00 0.31 H new ATOM 0 HA CYS A 8 -0.016 -2.777 -0.450 1.00 0.24 H new ATOM 0 HB2 CYS A 8 -2.474 -3.041 -2.136 1.00 0.31 H new ATOM 0 HB3 CYS A 8 -1.522 -4.466 -1.768 1.00 0.31 H new ATOM 122 N THR A 9 1.711 -2.571 -2.337 1.00 0.25 N ATOM 123 CA THR A 9 2.777 -2.861 -3.278 1.00 0.22 C ATOM 124 C THR A 9 3.248 -4.312 -3.168 1.00 0.61 C ATOM 125 O THR A 9 4.424 -4.530 -3.534 1.00 1.24 O ATOM 126 CB THR A 9 3.948 -1.896 -3.045 1.00 0.68 C ATOM 127 OG1 THR A 9 4.680 -2.261 -1.892 1.00 1.58 O ATOM 128 CG2 THR A 9 3.525 -0.438 -2.911 1.00 0.37 C ATOM 129 OXT THR A 9 2.510 -5.149 -2.606 1.00 1.50 O ATOM 0 H THR A 9 1.995 -1.977 -1.558 1.00 0.25 H new ATOM 0 HA THR A 9 2.388 -2.722 -4.287 1.00 0.22 H new ATOM 0 HB THR A 9 4.568 -1.979 -3.937 1.00 0.68 H new ATOM 0 HG1 THR A 9 5.422 -1.634 -1.764 1.00 1.58 H new ATOM 0 HG21 THR A 9 4.406 0.183 -2.748 1.00 0.37 H new ATOM 0 HG22 THR A 9 3.020 -0.120 -3.823 1.00 0.37 H new ATOM 0 HG23 THR A 9 2.846 -0.333 -2.065 1.00 0.37 H new