USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=3 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 180:sc= 0 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 HE2:sc= 0 X(o=0,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 11.310 11.182 1.727 1.00 0.00 N ATOM 19 CA CYS A 2 12.576 11.317 2.485 1.00 0.00 C ATOM 20 C CYS A 2 13.337 9.967 2.683 1.00 0.00 C ATOM 21 O CYS A 2 13.362 9.389 3.774 1.00 0.00 O ATOM 22 CB CYS A 2 12.115 12.037 3.767 1.00 0.00 C ATOM 23 SG CYS A 2 13.541 12.492 4.758 1.00 0.00 S ATOM 0 HA CYS A 2 13.349 11.883 1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.542 12.927 3.508 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.454 11.388 4.341 1.00 0.00 H new ATOM 0 HG CYS A 2 13.144 13.100 5.836 1.00 0.00 H new ATOM 28 N CYS A 3 13.942 9.454 1.603 1.00 0.00 N ATOM 29 CA CYS A 3 14.497 8.077 1.567 1.00 0.00 C ATOM 30 C CYS A 3 15.879 7.866 2.276 1.00 0.00 C ATOM 31 O CYS A 3 15.951 7.161 3.287 1.00 0.00 O ATOM 32 CB CYS A 3 14.416 7.617 0.093 1.00 0.00 C ATOM 33 SG CYS A 3 15.516 8.516 -1.028 1.00 0.00 S ATOM 0 H CYS A 3 14.064 9.970 0.732 1.00 0.00 H new ATOM 0 HA CYS A 3 13.895 7.423 2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.654 6.554 0.042 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.389 7.731 -0.255 1.00 0.00 H new ATOM 38 N GLY A 4 16.965 8.466 1.774 1.00 0.00 N ATOM 39 CA GLY A 4 18.346 8.178 2.260 1.00 0.00 C ATOM 40 C GLY A 4 19.442 8.584 1.258 1.00 0.00 C ATOM 41 O GLY A 4 20.188 9.534 1.501 1.00 0.00 O ATOM 0 H GLY A 4 16.927 9.160 1.027 1.00 0.00 H new ATOM 0 HA2 GLY A 4 18.510 8.705 3.200 1.00 0.00 H new ATOM 0 HA3 GLY A 4 18.434 7.112 2.472 1.00 0.00 H new ATOM 45 N TYR A 5 19.493 7.896 0.113 1.00 0.00 N ATOM 46 CA TYR A 5 20.257 8.343 -1.090 1.00 0.00 C ATOM 47 C TYR A 5 19.889 9.771 -1.640 1.00 0.00 C ATOM 48 O TYR A 5 18.736 10.213 -1.570 1.00 0.00 O ATOM 49 CB TYR A 5 20.130 7.232 -2.178 1.00 0.00 C ATOM 50 CG TYR A 5 18.716 6.917 -2.711 1.00 0.00 C ATOM 51 CD1 TYR A 5 18.169 7.655 -3.766 1.00 0.00 C ATOM 52 CD2 TYR A 5 17.949 5.920 -2.099 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.865 7.407 -4.189 1.00 0.00 C ATOM 54 CE2 TYR A 5 16.648 5.674 -2.528 1.00 0.00 C ATOM 55 CZ TYR A 5 16.108 6.415 -3.573 1.00 0.00 C ATOM 56 OH TYR A 5 14.866 6.118 -4.062 1.00 0.00 O ATOM 0 H TYR A 5 19.009 7.008 -0.021 1.00 0.00 H new ATOM 0 HA TYR A 5 21.296 8.474 -0.787 1.00 0.00 H new ATOM 0 HB2 TYR A 5 20.753 7.518 -3.025 1.00 0.00 H new ATOM 0 HB3 TYR A 5 20.549 6.312 -1.770 1.00 0.00 H new ATOM 0 HD1 TYR A 5 18.758 8.418 -4.253 1.00 0.00 H new ATOM 0 HD2 TYR A 5 18.368 5.339 -1.291 1.00 0.00 H new ATOM 0 HE1 TYR A 5 16.441 7.986 -4.996 1.00 0.00 H new ATOM 0 HE2 TYR A 5 16.058 4.907 -2.049 1.00 0.00 H new ATOM 0 HH TYR A 5 14.465 5.403 -3.524 1.00 0.00 H new ATOM 66 N LYS A 6 20.868 10.486 -2.216 1.00 0.00 N ATOM 67 CA LYS A 6 20.716 11.933 -2.569 1.00 0.00 C ATOM 68 C LYS A 6 20.024 12.270 -3.944 1.00 0.00 C ATOM 69 O LYS A 6 20.362 13.240 -4.630 1.00 0.00 O ATOM 70 CB LYS A 6 22.108 12.602 -2.389 1.00 0.00 C ATOM 71 CG LYS A 6 22.787 12.565 -0.994 1.00 0.00 C ATOM 72 CD LYS A 6 22.164 13.454 0.104 1.00 0.00 C ATOM 73 CE LYS A 6 21.043 12.785 0.912 1.00 0.00 C ATOM 74 NZ LYS A 6 20.630 13.676 2.014 1.00 0.00 N ATOM 0 H LYS A 6 21.781 10.097 -2.453 1.00 0.00 H new ATOM 0 HA LYS A 6 19.982 12.357 -1.883 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.791 12.136 -3.100 1.00 0.00 H new ATOM 0 HB3 LYS A 6 22.010 13.648 -2.679 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.782 11.534 -0.640 1.00 0.00 H new ATOM 0 HG3 LYS A 6 23.831 12.855 -1.116 1.00 0.00 H new ATOM 0 HD2 LYS A 6 22.951 13.766 0.790 1.00 0.00 H new ATOM 0 HD3 LYS A 6 21.769 14.358 -0.360 1.00 0.00 H new ATOM 0 HE2 LYS A 6 20.192 12.571 0.265 1.00 0.00 H new ATOM 0 HE3 LYS A 6 21.388 11.831 1.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 19.871 13.222 2.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 21.443 13.859 2.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 20.285 14.575 1.622 1.00 0.00 H new ATOM 87 N LEU A 7 18.948 11.556 -4.298 1.00 0.00 N ATOM 88 CA LEU A 7 17.732 12.198 -4.889 1.00 0.00 C ATOM 89 C LEU A 7 16.757 12.831 -3.829 1.00 0.00 C ATOM 90 O LEU A 7 16.076 13.814 -4.133 1.00 0.00 O ATOM 91 CB LEU A 7 16.980 11.176 -5.790 1.00 0.00 C ATOM 92 CG LEU A 7 17.731 10.576 -7.007 1.00 0.00 C ATOM 93 CD1 LEU A 7 16.794 9.643 -7.791 1.00 0.00 C ATOM 94 CD2 LEU A 7 18.280 11.655 -7.952 1.00 0.00 C ATOM 0 H LEU A 7 18.879 10.544 -4.193 1.00 0.00 H new ATOM 0 HA LEU A 7 18.088 13.035 -5.489 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.658 10.349 -5.157 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.078 11.662 -6.163 1.00 0.00 H new ATOM 0 HG LEU A 7 18.581 10.019 -6.614 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.328 9.225 -8.645 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.458 8.835 -7.141 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.931 10.207 -8.144 1.00 0.00 H new ATOM 0 HD21 LEU A 7 18.796 11.180 -8.786 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.456 12.259 -8.332 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.978 12.293 -7.410 1.00 0.00 H new ATOM 106 N CYS A 8 16.659 12.283 -2.604 1.00 0.00 N ATOM 107 CA CYS A 8 15.804 12.825 -1.526 1.00 0.00 C ATOM 108 C CYS A 8 16.478 14.029 -0.781 1.00 0.00 C ATOM 109 O CYS A 8 17.246 13.849 0.170 1.00 0.00 O ATOM 110 CB CYS A 8 15.507 11.611 -0.623 1.00 0.00 C ATOM 111 SG CYS A 8 14.738 10.278 -1.574 1.00 0.00 S ATOM 0 H CYS A 8 17.173 11.446 -2.330 1.00 0.00 H new ATOM 0 HA CYS A 8 14.879 13.263 -1.902 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.432 11.254 -0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.847 11.910 0.192 1.00 0.00 H new ATOM 116 N HIS A 9 16.181 15.262 -1.222 1.00 0.00 N ATOM 117 CA HIS A 9 16.689 16.508 -0.576 1.00 0.00 C ATOM 118 C HIS A 9 15.626 17.147 0.396 1.00 0.00 C ATOM 119 O HIS A 9 15.811 16.956 1.602 1.00 0.00 O ATOM 120 CB HIS A 9 17.334 17.431 -1.651 1.00 0.00 C ATOM 121 CG HIS A 9 18.781 17.161 -2.085 1.00 0.00 C ATOM 122 ND1 HIS A 9 19.489 18.121 -2.795 1.00 0.00 N ATOM 123 CD2 HIS A 9 19.611 16.054 -1.801 1.00 0.00 C ATOM 124 CE1 HIS A 9 20.711 17.502 -2.871 1.00 0.00 C ATOM 125 NE2 HIS A 9 20.881 16.268 -2.313 1.00 0.00 N ATOM 0 H HIS A 9 15.586 15.435 -2.032 1.00 0.00 H new ATOM 0 HA HIS A 9 17.505 16.286 0.112 1.00 0.00 H new ATOM 0 HB2 HIS A 9 16.708 17.387 -2.542 1.00 0.00 H new ATOM 0 HB3 HIS A 9 17.287 18.454 -1.279 1.00 0.00 H new ATOM 0 HD1 HIS A 9 19.188 19.026 -3.156 1.00 0.00 H new ATOM 0 HD2 HIS A 9 19.301 15.170 -1.263 1.00 0.00 H new ATOM 0 HE1 HIS A 9 21.535 17.989 -3.370 1.00 0.00 H new