USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 54 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 2 CYS SG : rot -51:sc= -0.0131 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 11.032 11.921 2.066 1.00 0.00 N ATOM 19 CA CYS A 2 12.263 11.728 2.876 1.00 0.00 C ATOM 20 C CYS A 2 12.828 10.268 2.895 1.00 0.00 C ATOM 21 O CYS A 2 12.776 9.569 3.914 1.00 0.00 O ATOM 22 CB CYS A 2 11.892 12.318 4.253 1.00 0.00 C ATOM 23 SG CYS A 2 13.337 12.257 5.331 1.00 0.00 S ATOM 0 HA CYS A 2 13.122 12.238 2.440 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.550 13.347 4.141 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.070 11.755 4.694 1.00 0.00 H new ATOM 0 HG CYS A 2 13.833 11.055 5.325 1.00 0.00 H new ATOM 28 N CYS A 3 13.431 9.828 1.779 1.00 0.00 N ATOM 29 CA CYS A 3 13.974 8.449 1.647 1.00 0.00 C ATOM 30 C CYS A 3 15.430 8.221 2.179 1.00 0.00 C ATOM 31 O CYS A 3 15.633 7.343 3.023 1.00 0.00 O ATOM 32 CB CYS A 3 13.698 7.963 0.207 1.00 0.00 C ATOM 33 SG CYS A 3 14.818 8.618 -1.049 1.00 0.00 S ATOM 0 H CYS A 3 13.559 10.404 0.947 1.00 0.00 H new ATOM 0 HA CYS A 3 13.440 7.803 2.344 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.754 6.875 0.190 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.677 8.233 -0.062 1.00 0.00 H new ATOM 38 N GLY A 4 16.431 8.985 1.713 1.00 0.00 N ATOM 39 CA GLY A 4 17.854 8.805 2.134 1.00 0.00 C ATOM 40 C GLY A 4 18.899 8.921 1.008 1.00 0.00 C ATOM 41 O GLY A 4 19.802 9.753 1.090 1.00 0.00 O ATOM 0 H GLY A 4 16.293 9.740 1.041 1.00 0.00 H new ATOM 0 HA2 GLY A 4 18.085 9.547 2.898 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.955 7.825 2.600 1.00 0.00 H new ATOM 45 N TYR A 5 18.790 8.085 -0.032 1.00 0.00 N ATOM 46 CA TYR A 5 19.575 8.228 -1.295 1.00 0.00 C ATOM 47 C TYR A 5 19.398 9.599 -2.043 1.00 0.00 C ATOM 48 O TYR A 5 18.325 10.205 -2.002 1.00 0.00 O ATOM 49 CB TYR A 5 19.291 6.995 -2.206 1.00 0.00 C ATOM 50 CG TYR A 5 17.852 6.788 -2.731 1.00 0.00 C ATOM 51 CD1 TYR A 5 17.418 7.413 -3.905 1.00 0.00 C ATOM 52 CD2 TYR A 5 16.965 5.965 -2.027 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.114 7.224 -4.361 1.00 0.00 C ATOM 54 CE2 TYR A 5 15.662 5.780 -2.484 1.00 0.00 C ATOM 55 CZ TYR A 5 15.238 6.414 -3.648 1.00 0.00 C ATOM 56 OH TYR A 5 13.961 6.231 -4.104 1.00 0.00 O ATOM 0 H TYR A 5 18.158 7.285 -0.036 1.00 0.00 H new ATOM 0 HA TYR A 5 20.629 8.246 -1.019 1.00 0.00 H new ATOM 0 HB2 TYR A 5 19.954 7.060 -3.069 1.00 0.00 H new ATOM 0 HB3 TYR A 5 19.575 6.100 -1.652 1.00 0.00 H new ATOM 0 HD1 TYR A 5 18.096 8.044 -4.460 1.00 0.00 H new ATOM 0 HD2 TYR A 5 17.293 5.471 -1.124 1.00 0.00 H new ATOM 0 HE1 TYR A 5 15.784 7.707 -5.269 1.00 0.00 H new ATOM 0 HE2 TYR A 5 14.982 5.145 -1.936 1.00 0.00 H new ATOM 0 HH TYR A 5 13.477 5.637 -3.493 1.00 0.00 H new ATOM 66 N LYS A 6 20.438 10.082 -2.745 1.00 0.00 N ATOM 67 CA LYS A 6 20.493 11.491 -3.268 1.00 0.00 C ATOM 68 C LYS A 6 19.661 11.852 -4.556 1.00 0.00 C ATOM 69 O LYS A 6 19.999 12.755 -5.327 1.00 0.00 O ATOM 70 CB LYS A 6 21.993 11.894 -3.374 1.00 0.00 C ATOM 71 CG LYS A 6 22.861 11.874 -2.089 1.00 0.00 C ATOM 72 CD LYS A 6 22.437 12.858 -0.979 1.00 0.00 C ATOM 73 CE LYS A 6 21.408 12.302 0.024 1.00 0.00 C ATOM 74 NZ LYS A 6 21.205 13.280 1.104 1.00 0.00 N ATOM 0 H LYS A 6 21.263 9.528 -2.973 1.00 0.00 H new ATOM 0 HA LYS A 6 19.954 12.098 -2.541 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.463 11.231 -4.101 1.00 0.00 H new ATOM 0 HB3 LYS A 6 22.036 12.902 -3.787 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.846 10.864 -1.679 1.00 0.00 H new ATOM 0 HG3 LYS A 6 23.893 12.091 -2.366 1.00 0.00 H new ATOM 0 HD2 LYS A 6 23.326 13.169 -0.430 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.022 13.752 -1.445 1.00 0.00 H new ATOM 0 HE2 LYS A 6 20.464 12.099 -0.481 1.00 0.00 H new ATOM 0 HE3 LYS A 6 21.759 11.356 0.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 20.511 12.908 1.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 22.108 13.452 1.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 20.853 14.172 0.703 1.00 0.00 H new ATOM 87 N LEU A 7 18.488 11.241 -4.724 1.00 0.00 N ATOM 88 CA LEU A 7 17.274 11.941 -5.243 1.00 0.00 C ATOM 89 C LEU A 7 16.424 12.670 -4.128 1.00 0.00 C ATOM 90 O LEU A 7 15.818 13.708 -4.412 1.00 0.00 O ATOM 91 CB LEU A 7 16.464 10.882 -6.045 1.00 0.00 C ATOM 92 CG LEU A 7 17.086 10.473 -7.411 1.00 0.00 C ATOM 93 CD1 LEU A 7 16.622 9.080 -7.852 1.00 0.00 C ATOM 94 CD2 LEU A 7 16.735 11.495 -8.500 1.00 0.00 C ATOM 0 H LEU A 7 18.335 10.255 -4.511 1.00 0.00 H new ATOM 0 HA LEU A 7 17.570 12.768 -5.889 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.355 9.988 -5.430 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.461 11.271 -6.222 1.00 0.00 H new ATOM 0 HG LEU A 7 18.167 10.449 -7.272 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.078 8.831 -8.810 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.921 8.344 -7.106 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.537 9.073 -7.954 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.181 11.187 -9.446 1.00 0.00 H new ATOM 0 HD22 LEU A 7 15.652 11.551 -8.611 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.122 12.474 -8.218 1.00 0.00 H new ATOM 106 N CYS A 8 16.383 12.161 -2.881 1.00 0.00 N ATOM 107 CA CYS A 8 15.723 12.817 -1.728 1.00 0.00 C ATOM 108 C CYS A 8 16.673 13.811 -0.969 1.00 0.00 C ATOM 109 O CYS A 8 17.473 13.404 -0.117 1.00 0.00 O ATOM 110 CB CYS A 8 15.273 11.656 -0.813 1.00 0.00 C ATOM 111 SG CYS A 8 14.270 10.434 -1.676 1.00 0.00 S ATOM 0 H CYS A 8 16.814 11.268 -2.640 1.00 0.00 H new ATOM 0 HA CYS A 8 14.887 13.435 -2.055 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.153 11.167 -0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.704 12.059 0.025 1.00 0.00 H new ATOM 116 N HIS A 9 16.573 15.120 -1.254 1.00 0.00 N ATOM 117 CA HIS A 9 17.428 16.157 -0.598 1.00 0.00 C ATOM 118 C HIS A 9 16.724 16.818 0.653 1.00 0.00 C ATOM 119 O HIS A 9 17.104 16.428 1.764 1.00 0.00 O ATOM 120 CB HIS A 9 18.046 17.093 -1.678 1.00 0.00 C ATOM 121 CG HIS A 9 19.139 16.464 -2.547 1.00 0.00 C ATOM 122 ND1 HIS A 9 18.962 16.116 -3.881 1.00 0.00 N ATOM 123 CD2 HIS A 9 20.463 16.227 -2.145 1.00 0.00 C ATOM 124 CE1 HIS A 9 20.234 15.685 -4.168 1.00 0.00 C ATOM 125 NE2 HIS A 9 21.196 15.719 -3.200 1.00 0.00 N ATOM 0 H HIS A 9 15.912 15.498 -1.933 1.00 0.00 H new ATOM 0 HA HIS A 9 18.296 15.701 -0.121 1.00 0.00 H new ATOM 0 HB2 HIS A 9 17.246 17.445 -2.329 1.00 0.00 H new ATOM 0 HB3 HIS A 9 18.461 17.969 -1.180 1.00 0.00 H new ATOM 0 HD2 HIS A 9 20.852 16.415 -1.155 1.00 0.00 H new ATOM 0 HE1 HIS A 9 20.472 15.320 -5.156 1.00 0.00 H new ATOM 0 HE2 HIS A 9 22.178 15.446 -3.243 1.00 0.00 H new