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 1.451 -1.557 2.195 1.00 0.37 N ATOM 22 CA CYS A 3 0.136 -0.989 1.995 1.00 0.28 C ATOM 23 C CYS A 3 -0.027 0.278 2.830 1.00 0.37 C ATOM 24 O CYS A 3 -0.677 0.296 3.871 1.00 0.87 O ATOM 25 CB CYS A 3 -0.934 -2.047 2.255 1.00 0.52 C ATOM 26 SG CYS A 3 -2.430 -1.829 1.253 1.00 1.68 S ATOM 0 HA CYS A 3 0.013 -0.679 0.957 1.00 0.28 H new ATOM 0 HB2 CYS A 3 -0.514 -3.033 2.056 1.00 0.52 H new ATOM 0 HB3 CYS A 3 -1.207 -2.024 3.310 1.00 0.52 H new ATOM 31 N TYR A 4 0.557 1.364 2.334 1.00 0.23 N ATOM 32 CA TYR A 4 0.759 2.614 3.029 1.00 0.33 C ATOM 33 C TYR A 4 0.131 3.702 2.170 1.00 0.38 C ATOM 34 O TYR A 4 0.738 4.692 1.780 1.00 0.91 O ATOM 35 CB TYR A 4 2.255 2.808 3.250 1.00 0.50 C ATOM 36 CG TYR A 4 2.553 3.961 4.182 1.00 0.59 C ATOM 37 CD1 TYR A 4 2.226 3.855 5.546 1.00 2.17 C ATOM 38 CD2 TYR A 4 3.089 5.158 3.678 1.00 1.76 C ATOM 39 CE1 TYR A 4 2.426 4.947 6.408 1.00 2.20 C ATOM 40 CE2 TYR A 4 3.294 6.253 4.532 1.00 1.82 C ATOM 41 CZ TYR A 4 2.963 6.154 5.902 1.00 0.77 C ATOM 42 OH TYR A 4 3.153 7.229 6.718 1.00 0.87 O ATOM 0 H TYR A 4 0.920 1.388 1.381 1.00 0.23 H new ATOM 0 HA TYR A 4 0.291 2.639 4.013 1.00 0.33 H new ATOM 0 HB2 TYR A 4 2.681 1.893 3.661 1.00 0.50 H new ATOM 0 HB3 TYR A 4 2.742 2.984 2.291 1.00 0.50 H new ATOM 0 HD1 TYR A 4 1.820 2.932 5.932 1.00 2.17 H new ATOM 0 HD2 TYR A 4 3.344 5.236 2.631 1.00 1.76 H new ATOM 0 HE1 TYR A 4 2.170 4.865 7.454 1.00 2.20 H new ATOM 0 HE2 TYR A 4 3.705 7.172 4.141 1.00 1.82 H new ATOM 0 HH TYR A 4 3.531 7.970 6.200 1.00 0.87 H new ATOM 76 N LYS A 6 -3.371 2.385 0.596 1.00 0.24 N ATOM 77 CA LYS A 6 -4.005 1.362 -0.238 1.00 0.33 C ATOM 78 C LYS A 6 -3.184 0.965 -1.464 1.00 0.26 C ATOM 79 O LYS A 6 -3.714 0.336 -2.372 1.00 0.33 O ATOM 80 CB LYS A 6 -5.432 1.776 -0.623 1.00 0.44 C ATOM 81 CG LYS A 6 -6.289 2.162 0.587 1.00 0.46 C ATOM 82 CD LYS A 6 -6.081 1.206 1.767 1.00 0.53 C ATOM 83 CE LYS A 6 -7.171 1.419 2.819 1.00 0.63 C ATOM 84 NZ LYS A 6 -8.405 0.669 2.501 1.00 1.29 N ATOM 0 HA LYS A 6 -4.057 0.463 0.376 1.00 0.33 H new ATOM 0 HB2 LYS A 6 -5.387 2.619 -1.313 1.00 0.44 H new ATOM 0 HB3 LYS A 6 -5.912 0.954 -1.154 1.00 0.44 H new ATOM 0 HG2 LYS A 6 -6.043 3.178 0.896 1.00 0.46 H new ATOM 0 HG3 LYS A 6 -7.341 2.161 0.301 1.00 0.46 H new ATOM 0 HD2 LYS A 6 -6.101 0.174 1.416 1.00 0.53 H new ATOM 0 HD3 LYS A 6 -5.100 1.373 2.211 1.00 0.53 H new ATOM 0 HE2 LYS A 6 -6.799 1.107 3.795 1.00 0.63 H new ATOM 0 HE3 LYS A 6 -7.402 2.482 2.891 1.00 0.63 H new ATOM 0 HZ1 LYS A 6 -9.116 0.842 3.240 1.00 1.29 H new ATOM 0 HZ2 LYS A 6 -8.776 0.985 1.582 1.00 1.29 H new ATOM 0 HZ3 LYS A 6 -8.192 -0.348 2.457 1.00 1.29 H new ATOM 98 N THR A 7 -1.885 1.256 -1.467 1.00 0.17 N ATOM 99 CA THR A 7 -1.003 0.862 -2.552 1.00 0.20 C ATOM 100 C THR A 7 -0.832 -0.660 -2.611 1.00 0.22 C ATOM 101 O THR A 7 -0.791 -1.214 -3.703 1.00 0.32 O ATOM 102 CB THR A 7 0.291 1.667 -2.422 1.00 0.22 C ATOM 103 OG1 THR A 7 1.099 1.544 -3.565 1.00 0.28 O ATOM 104 CG2 THR A 7 1.038 1.219 -1.185 1.00 0.21 C ATOM 0 H THR A 7 -1.420 1.770 -0.718 1.00 0.17 H new ATOM 0 HA THR A 7 -1.433 1.102 -3.525 1.00 0.20 H new ATOM 0 HB THR A 7 0.033 2.722 -2.328 1.00 0.22 H new ATOM 0 HG1 THR A 7 1.916 2.073 -3.447 1.00 0.28 H new ATOM 0 HG21 THR A 7 1.961 1.791 -1.090 1.00 0.21 H new ATOM 0 HG22 THR A 7 0.416 1.384 -0.305 1.00 0.21 H new ATOM 0 HG23 THR A 7 1.276 0.158 -1.268 1.00 0.21 H new ATOM 112 N CYS A 8 -0.754 -1.318 -1.443 1.00 0.23 N ATOM 113 CA CYS A 8 -0.403 -2.728 -1.249 1.00 0.15 C ATOM 114 C CYS A 8 0.578 -3.197 -2.322 1.00 0.13 C ATOM 115 O CYS A 8 0.199 -3.917 -3.244 1.00 0.20 O ATOM 116 CB CYS A 8 -1.670 -3.583 -1.234 1.00 0.27 C ATOM 117 SG CYS A 8 -2.635 -3.634 0.314 1.00 0.58 S ATOM 0 H CYS A 8 -0.946 -0.849 -0.558 1.00 0.23 H new ATOM 0 HA CYS A 8 0.095 -2.840 -0.286 1.00 0.15 H new ATOM 0 HB2 CYS A 8 -2.326 -3.226 -2.028 1.00 0.27 H new ATOM 0 HB3 CYS A 8 -1.389 -4.605 -1.489 1.00 0.27 H new ATOM 122 N THR A 9 1.814 -2.707 -2.214 1.00 0.20 N ATOM 123 CA THR A 9 2.782 -2.812 -3.296 1.00 0.22 C ATOM 124 C THR A 9 3.212 -4.242 -3.612 1.00 0.48 C ATOM 125 O THR A 9 3.958 -4.397 -4.604 1.00 1.29 O ATOM 126 CB THR A 9 4.007 -1.950 -2.985 1.00 0.72 C ATOM 127 OG1 THR A 9 4.684 -2.367 -1.816 1.00 1.61 O ATOM 128 CG2 THR A 9 3.648 -0.487 -2.783 1.00 0.32 C ATOM 129 OXT THR A 9 2.962 -5.143 -2.789 1.00 1.33 O ATOM 0 H THR A 9 2.165 -2.232 -1.382 1.00 0.20 H new ATOM 0 HA THR A 9 2.277 -2.448 -4.191 1.00 0.22 H new ATOM 0 HB THR A 9 4.650 -2.070 -3.857 1.00 0.72 H new ATOM 0 HG1 THR A 9 5.459 -1.787 -1.662 1.00 1.61 H new ATOM 0 HG21 THR A 9 4.551 0.083 -2.565 1.00 0.32 H new ATOM 0 HG22 THR A 9 3.184 -0.098 -3.689 1.00 0.32 H new ATOM 0 HG23 THR A 9 2.951 -0.395 -1.950 1.00 0.32 H new