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= -0.0225 USER MOD Single : A 9 THR OG1 : rot 39:sc= 0.751 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 1.534 -1.297 2.466 1.00 0.41 N ATOM 22 CA CYS A 3 0.216 -0.756 2.161 1.00 0.33 C ATOM 23 C CYS A 3 -0.031 0.543 2.917 1.00 0.36 C ATOM 24 O CYS A 3 -0.835 0.621 3.841 1.00 0.67 O ATOM 25 CB CYS A 3 -0.874 -1.813 2.351 1.00 0.45 C ATOM 26 SG CYS A 3 -2.332 -1.546 1.303 1.00 1.81 S ATOM 0 HA CYS A 3 0.178 -0.490 1.105 1.00 0.33 H new ATOM 0 HB2 CYS A 3 -0.457 -2.797 2.135 1.00 0.45 H new ATOM 0 HB3 CYS A 3 -1.184 -1.820 3.396 1.00 0.45 H new ATOM 31 N TYR A 4 0.647 1.595 2.464 1.00 0.32 N ATOM 32 CA TYR A 4 0.628 2.911 3.061 1.00 0.40 C ATOM 33 C TYR A 4 -0.077 3.841 2.086 1.00 0.37 C ATOM 34 O TYR A 4 0.512 4.715 1.459 1.00 0.71 O ATOM 35 CB TYR A 4 2.058 3.346 3.362 1.00 0.55 C ATOM 36 CG TYR A 4 2.100 4.568 4.252 1.00 0.63 C ATOM 37 CD1 TYR A 4 1.721 4.451 5.602 1.00 1.83 C ATOM 38 CD2 TYR A 4 2.454 5.821 3.726 1.00 1.75 C ATOM 39 CE1 TYR A 4 1.692 5.586 6.429 1.00 1.86 C ATOM 40 CE2 TYR A 4 2.436 6.960 4.549 1.00 1.84 C ATOM 41 CZ TYR A 4 2.052 6.849 5.904 1.00 0.90 C ATOM 42 OH TYR A 4 2.023 7.963 6.688 1.00 1.07 O ATOM 0 H TYR A 4 1.245 1.543 1.639 1.00 0.32 H new ATOM 0 HA TYR A 4 0.089 2.926 4.008 1.00 0.40 H new ATOM 0 HB2 TYR A 4 2.593 2.527 3.844 1.00 0.55 H new ATOM 0 HB3 TYR A 4 2.577 3.559 2.428 1.00 0.55 H new ATOM 0 HD1 TYR A 4 1.452 3.485 6.004 1.00 1.83 H new ATOM 0 HD2 TYR A 4 2.740 5.909 2.688 1.00 1.75 H new ATOM 0 HE1 TYR A 4 1.395 5.494 7.463 1.00 1.86 H new ATOM 0 HE2 TYR A 4 2.716 7.922 4.145 1.00 1.84 H new ATOM 0 HH TYR A 4 2.302 8.741 6.161 1.00 1.07 H new ATOM 76 N LYS A 6 -3.377 2.279 0.550 1.00 0.24 N ATOM 77 CA LYS A 6 -3.931 1.247 -0.316 1.00 0.31 C ATOM 78 C LYS A 6 -3.018 0.910 -1.493 1.00 0.23 C ATOM 79 O LYS A 6 -3.454 0.248 -2.427 1.00 0.32 O ATOM 80 CB LYS A 6 -5.354 1.601 -0.776 1.00 0.45 C ATOM 81 CG LYS A 6 -6.281 1.963 0.386 1.00 0.51 C ATOM 82 CD LYS A 6 -6.111 1.006 1.571 1.00 0.59 C ATOM 83 CE LYS A 6 -7.243 1.260 2.565 1.00 0.74 C ATOM 84 NZ LYS A 6 -6.946 0.697 3.897 1.00 1.40 N ATOM 0 HA LYS A 6 -3.997 0.340 0.285 1.00 0.31 H new ATOM 0 HB2 LYS A 6 -5.308 2.438 -1.472 1.00 0.45 H new ATOM 0 HB3 LYS A 6 -5.775 0.756 -1.321 1.00 0.45 H new ATOM 0 HG2 LYS A 6 -6.075 2.983 0.711 1.00 0.51 H new ATOM 0 HG3 LYS A 6 -7.316 1.939 0.046 1.00 0.51 H new ATOM 0 HD2 LYS A 6 -6.133 -0.029 1.229 1.00 0.59 H new ATOM 0 HD3 LYS A 6 -5.144 1.163 2.049 1.00 0.59 H new ATOM 0 HE2 LYS A 6 -7.413 2.333 2.655 1.00 0.74 H new ATOM 0 HE3 LYS A 6 -8.165 0.822 2.184 1.00 0.74 H new ATOM 0 HZ1 LYS A 6 -7.739 0.891 4.541 1.00 1.40 H new ATOM 0 HZ2 LYS A 6 -6.809 -0.331 3.817 1.00 1.40 H new ATOM 0 HZ3 LYS A 6 -6.080 1.133 4.273 1.00 1.40 H new ATOM 98 N THR A 7 -1.742 1.298 -1.428 1.00 0.12 N ATOM 99 CA THR A 7 -0.780 0.957 -2.463 1.00 0.16 C ATOM 100 C THR A 7 -0.581 -0.564 -2.551 1.00 0.18 C ATOM 101 O THR A 7 -0.526 -1.094 -3.654 1.00 0.30 O ATOM 102 CB THR A 7 0.480 1.795 -2.235 1.00 0.19 C ATOM 103 OG1 THR A 7 1.350 1.744 -3.336 1.00 0.29 O ATOM 104 CG2 THR A 7 1.177 1.320 -0.973 1.00 0.23 C ATOM 0 H THR A 7 -1.356 1.851 -0.663 1.00 0.12 H new ATOM 0 HA THR A 7 -1.141 1.214 -3.459 1.00 0.16 H new ATOM 0 HB THR A 7 0.183 2.837 -2.117 1.00 0.19 H new ATOM 0 HG1 THR A 7 2.141 2.292 -3.153 1.00 0.29 H new ATOM 0 HG21 THR A 7 2.075 1.915 -0.808 1.00 0.23 H new ATOM 0 HG22 THR A 7 0.505 1.433 -0.122 1.00 0.23 H new ATOM 0 HG23 THR A 7 1.452 0.271 -1.082 1.00 0.23 H new ATOM 112 N CYS A 8 -0.535 -1.253 -1.398 1.00 0.16 N ATOM 113 CA CYS A 8 -0.400 -2.702 -1.244 1.00 0.14 C ATOM 114 C CYS A 8 0.493 -3.300 -2.334 1.00 0.17 C ATOM 115 O CYS A 8 0.013 -4.048 -3.180 1.00 0.23 O ATOM 116 CB CYS A 8 -1.796 -3.325 -1.223 1.00 0.21 C ATOM 117 SG CYS A 8 -2.651 -3.349 0.388 1.00 0.37 S ATOM 0 H CYS A 8 -0.595 -0.779 -0.497 1.00 0.16 H new ATOM 0 HA CYS A 8 0.096 -2.928 -0.300 1.00 0.14 H new ATOM 0 HB2 CYS A 8 -2.422 -2.785 -1.933 1.00 0.21 H new ATOM 0 HB3 CYS A 8 -1.718 -4.351 -1.583 1.00 0.21 H new ATOM 122 N THR A 9 1.768 -2.907 -2.303 1.00 0.22 N ATOM 123 CA THR A 9 2.648 -2.890 -3.459 1.00 0.19 C ATOM 124 C THR A 9 3.028 -4.277 -3.994 1.00 0.71 C ATOM 125 O THR A 9 3.987 -4.857 -3.435 1.00 1.21 O ATOM 126 CB THR A 9 3.888 -2.053 -3.126 1.00 0.65 C ATOM 127 OG1 THR A 9 4.646 -2.612 -2.080 1.00 1.51 O ATOM 128 CG2 THR A 9 3.572 -0.628 -2.703 1.00 0.33 C ATOM 129 OXT THR A 9 2.447 -4.678 -5.024 1.00 2.33 O ATOM 0 H THR A 9 2.223 -2.585 -1.449 1.00 0.22 H new ATOM 0 HA THR A 9 2.092 -2.434 -4.278 1.00 0.19 H new ATOM 0 HB THR A 9 4.445 -2.047 -4.063 1.00 0.65 H new ATOM 0 HG1 THR A 9 4.667 -3.587 -2.176 1.00 1.51 H new ATOM 0 HG21 THR A 9 4.500 -0.099 -2.484 1.00 0.33 H new ATOM 0 HG22 THR A 9 3.045 -0.118 -3.509 1.00 0.33 H new ATOM 0 HG23 THR A 9 2.944 -0.644 -1.812 1.00 0.33 H new