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 36.425 26.633 7.042 1.00 0.00 N ATOM 56 CA ASP A 5 36.436 26.104 5.689 1.00 0.00 C ATOM 57 C ASP A 5 35.783 27.011 4.650 1.00 0.00 C ATOM 58 O ASP A 5 35.824 28.241 4.717 1.00 0.00 O ATOM 59 CB ASP A 5 35.844 24.700 5.733 1.00 0.00 C ATOM 60 CG ASP A 5 36.591 23.805 4.763 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.634 23.218 5.138 1.00 0.00 O ATOM 62 OD2 ASP A 5 36.238 23.761 3.561 1.00 0.00 O ATOM 0 HA ASP A 5 37.467 26.057 5.339 1.00 0.00 H new ATOM 0 HB2 ASP A 5 35.913 24.296 6.743 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.786 24.732 5.474 1.00 0.00 H new ATOM 67 N VAL A 6 35.375 26.424 3.524 1.00 0.00 N ATOM 68 CA VAL A 6 34.639 27.003 2.423 1.00 0.00 C ATOM 69 C VAL A 6 33.517 26.126 1.895 1.00 0.00 C ATOM 70 O VAL A 6 32.421 26.589 1.600 1.00 0.00 O ATOM 71 CB VAL A 6 35.540 27.489 1.289 1.00 0.00 C ATOM 72 CG1 VAL A 6 36.004 28.939 1.440 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.752 26.591 1.055 1.00 0.00 C ATOM 0 H VAL A 6 35.576 25.438 3.354 1.00 0.00 H new ATOM 0 HA VAL A 6 34.160 27.880 2.859 1.00 0.00 H new ATOM 0 HB VAL A 6 34.894 27.436 0.413 1.00 0.00 H new ATOM 0 HG11 VAL A 6 36.639 29.208 0.596 1.00 0.00 H new ATOM 0 HG12 VAL A 6 35.136 29.598 1.466 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.568 29.046 2.367 1.00 0.00 H new ATOM 0 HG21 VAL A 6 37.350 26.993 0.237 1.00 0.00 H new ATOM 0 HG22 VAL A 6 37.357 26.552 1.961 1.00 0.00 H new ATOM 0 HG23 VAL A 6 36.416 25.586 0.800 1.00 0.00 H new ATOM 83 N TYR A 7 33.731 24.809 1.829 1.00 0.00 N ATOM 84 CA TYR A 7 32.707 23.985 1.204 1.00 0.00 C ATOM 85 C TYR A 7 32.584 22.565 1.734 1.00 0.00 C ATOM 86 O TYR A 7 33.565 22.067 2.280 1.00 0.00 O ATOM 87 CB TYR A 7 32.844 24.038 -0.317 1.00 0.00 C ATOM 88 CG TYR A 7 34.253 24.005 -0.842 1.00 0.00 C ATOM 89 CD1 TYR A 7 34.774 25.169 -1.418 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.948 22.797 -0.991 1.00 0.00 C ATOM 91 CE1 TYR A 7 36.008 25.177 -2.076 1.00 0.00 C ATOM 92 CE2 TYR A 7 36.221 22.779 -1.572 1.00 0.00 C ATOM 93 CZ TYR A 7 36.765 23.984 -2.060 1.00 0.00 C ATOM 94 OH TYR A 7 38.005 24.015 -2.646 1.00 0.00 O ATOM 0 H TYR A 7 34.554 24.318 2.179 1.00 0.00 H new ATOM 0 HA TYR A 7 31.755 24.430 1.494 1.00 0.00 H new ATOM 0 HB2 TYR A 7 32.296 23.197 -0.743 1.00 0.00 H new ATOM 0 HB3 TYR A 7 32.362 24.947 -0.676 1.00 0.00 H new ATOM 0 HD1 TYR A 7 34.208 26.086 -1.353 1.00 0.00 H new ATOM 0 HD2 TYR A 7 34.498 21.874 -0.655 1.00 0.00 H new ATOM 0 HE1 TYR A 7 36.369 26.062 -2.578 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.778 21.856 -1.645 1.00 0.00 H new ATOM 0 HH TYR A 7 38.426 23.133 -2.568 1.00 0.00 H new ATOM 104 N CYS A 8 31.440 21.892 1.629 1.00 0.00 N ATOM 105 CA CYS A 8 31.175 20.577 2.200 1.00 0.00 C ATOM 106 C CYS A 8 30.045 19.948 1.407 1.00 0.00 C ATOM 107 O CYS A 8 28.964 20.523 1.398 1.00 0.00 O ATOM 108 CB CYS A 8 30.869 20.599 3.690 1.00 0.00 C ATOM 109 SG CYS A 8 29.751 19.331 4.355 1.00 0.00 S ATOM 0 H CYS A 8 30.639 22.266 1.121 1.00 0.00 H new ATOM 0 HA CYS A 8 32.084 19.980 2.123 1.00 0.00 H new ATOM 0 HB2 CYS A 8 31.815 20.523 4.225 1.00 0.00 H new ATOM 0 HB3 CYS A 8 30.446 21.575 3.929 1.00 0.00 H new ATOM 0 HG CYS A 8 29.610 19.505 5.636 1.00 0.00 H new ATOM 142 N LYS A 11 28.498 21.988 -1.693 1.00 0.00 N ATOM 143 CA LYS A 11 27.898 23.274 -1.437 1.00 0.00 C ATOM 144 C LYS A 11 28.639 24.027 -0.334 1.00 0.00 C ATOM 145 O LYS A 11 29.498 23.425 0.310 1.00 0.00 O ATOM 146 CB LYS A 11 26.458 23.044 -0.979 1.00 0.00 C ATOM 147 CG LYS A 11 25.362 22.473 -1.876 1.00 0.00 C ATOM 148 CD LYS A 11 24.020 22.300 -1.161 1.00 0.00 C ATOM 149 CE LYS A 11 22.843 21.889 -2.025 1.00 0.00 C ATOM 150 NZ LYS A 11 21.629 21.671 -1.235 1.00 0.00 N ATOM 0 HA LYS A 11 27.942 23.868 -2.350 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.515 22.387 -0.111 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.092 24.008 -0.626 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.226 23.131 -2.734 1.00 0.00 H new ATOM 0 HG3 LYS A 11 25.686 21.507 -2.263 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.145 21.554 -0.376 1.00 0.00 H new ATOM 0 HD3 LYS A 11 23.771 23.241 -0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.655 22.660 -2.772 1.00 0.00 H new ATOM 0 HE3 LYS A 11 23.092 20.976 -2.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 20.850 21.392 -1.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.798 20.917 -0.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 21.375 22.549 -0.739 1.00 0.00 H new ATOM 164 N TYR A 12 28.434 25.346 -0.317 1.00 0.00 N ATOM 165 CA TYR A 12 29.276 26.317 0.347 1.00 0.00 C ATOM 166 C TYR A 12 28.735 26.604 1.736 1.00 0.00 C ATOM 167 O TYR A 12 27.541 26.808 1.932 1.00 0.00 O ATOM 168 CB TYR A 12 29.490 27.573 -0.505 1.00 0.00 C ATOM 169 CG TYR A 12 30.857 27.758 -1.123 1.00 0.00 C ATOM 170 CD1 TYR A 12 31.091 27.224 -2.390 1.00 0.00 C ATOM 171 CD2 TYR A 12 31.828 28.582 -0.525 1.00 0.00 C ATOM 172 CE1 TYR A 12 32.264 27.460 -3.129 1.00 0.00 C ATOM 173 CE2 TYR A 12 32.955 28.935 -1.279 1.00 0.00 C ATOM 174 CZ TYR A 12 33.215 28.299 -2.508 1.00 0.00 C ATOM 175 OH TYR A 12 34.287 28.645 -3.273 1.00 0.00 O ATOM 0 H TYR A 12 27.639 25.775 -0.790 1.00 0.00 H new ATOM 0 HA TYR A 12 30.274 25.896 0.472 1.00 0.00 H new ATOM 0 HB2 TYR A 12 28.753 27.567 -1.308 1.00 0.00 H new ATOM 0 HB3 TYR A 12 29.278 28.444 0.116 1.00 0.00 H new ATOM 0 HD1 TYR A 12 30.330 26.595 -2.827 1.00 0.00 H new ATOM 0 HD2 TYR A 12 31.708 28.933 0.489 1.00 0.00 H new ATOM 0 HE1 TYR A 12 32.427 27.029 -4.106 1.00 0.00 H new ATOM 0 HE2 TYR A 12 33.627 29.698 -0.916 1.00 0.00 H new ATOM 0 HH TYR A 12 34.884 29.225 -2.756 1.00 0.00 H new