USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 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 CYS SG : rot -18:sc= 1.24 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 166:sc= 0.518 (180deg=0.39) USER MOD Single : A 11 HIS : no HD1:sc= -0.0171 X(o=-0.017,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 22 N VAL A 3 2.092 -2.701 -6.020 1.00 0.00 N ATOM 23 CA VAL A 3 1.132 -2.037 -5.153 1.00 0.00 C ATOM 24 C VAL A 3 0.746 -2.969 -4.011 1.00 0.00 C ATOM 25 O VAL A 3 0.527 -4.161 -4.219 1.00 0.00 O ATOM 26 CB VAL A 3 -0.140 -1.614 -5.916 1.00 0.00 C ATOM 27 CG1 VAL A 3 -1.028 -0.735 -5.046 1.00 0.00 C ATOM 28 CG2 VAL A 3 0.218 -0.903 -7.211 1.00 0.00 C ATOM 0 HA VAL A 3 1.606 -1.135 -4.765 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.698 -2.516 -6.167 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.918 -0.450 -5.606 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.322 -1.286 -4.153 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.480 0.161 -4.755 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.695 -0.614 -7.732 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.805 -0.012 -6.987 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.801 -1.572 -7.844 1.00 0.00 H new ATOM 38 N CYS A 4 0.674 -2.429 -2.811 1.00 0.00 N ATOM 39 CA CYS A 4 0.322 -3.213 -1.643 1.00 0.00 C ATOM 40 C CYS A 4 -0.710 -2.473 -0.803 1.00 0.00 C ATOM 41 O CYS A 4 -0.478 -1.353 -0.357 1.00 0.00 O ATOM 42 CB CYS A 4 1.582 -3.525 -0.821 1.00 0.00 C ATOM 43 SG CYS A 4 2.690 -2.093 -0.572 1.00 0.00 S ATOM 0 H CYS A 4 0.856 -1.444 -2.618 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.119 -4.156 -1.965 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.280 -3.910 0.153 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.139 -4.319 -1.319 1.00 0.00 H new ATOM 0 HG CYS A 4 2.413 -1.173 -1.447 1.00 0.00 H new ATOM 48 N CYS A 5 -1.858 -3.094 -0.604 1.00 0.00 N ATOM 49 CA CYS A 5 -2.925 -2.486 0.169 1.00 0.00 C ATOM 50 C CYS A 5 -2.988 -3.128 1.546 1.00 0.00 C ATOM 51 O CYS A 5 -3.096 -4.346 1.668 1.00 0.00 O ATOM 52 CB CYS A 5 -4.259 -2.642 -0.565 1.00 0.00 C ATOM 53 SG CYS A 5 -4.186 -2.195 -2.335 1.00 0.00 S ATOM 0 H CYS A 5 -2.076 -4.022 -0.968 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.724 -1.421 0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.594 -3.675 -0.475 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.008 -2.020 -0.074 1.00 0.00 H new ATOM 58 N GLY A 6 -2.891 -2.303 2.573 1.00 0.00 N ATOM 59 CA GLY A 6 -2.913 -2.811 3.934 1.00 0.00 C ATOM 60 C GLY A 6 -4.117 -2.342 4.727 1.00 0.00 C ATOM 61 O GLY A 6 -5.206 -2.900 4.603 1.00 0.00 O ATOM 0 H GLY A 6 -2.797 -1.290 2.494 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.905 -3.901 3.908 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.004 -2.497 4.447 1.00 0.00 H new ATOM 65 N TYR A 7 -3.905 -1.317 5.546 1.00 0.00 N ATOM 66 CA TYR A 7 -4.948 -0.735 6.391 1.00 0.00 C ATOM 67 C TYR A 7 -5.974 0.033 5.561 1.00 0.00 C ATOM 68 O TYR A 7 -6.077 1.253 5.652 1.00 0.00 O ATOM 69 CB TYR A 7 -4.319 0.172 7.461 1.00 0.00 C ATOM 70 CG TYR A 7 -3.080 0.923 7.002 1.00 0.00 C ATOM 71 CD1 TYR A 7 -3.108 1.755 5.887 1.00 0.00 C ATOM 72 CD2 TYR A 7 -1.880 0.800 7.692 1.00 0.00 C ATOM 73 CE1 TYR A 7 -1.979 2.436 5.474 1.00 0.00 C ATOM 74 CE2 TYR A 7 -0.746 1.479 7.285 1.00 0.00 C ATOM 75 CZ TYR A 7 -0.801 2.295 6.175 1.00 0.00 C ATOM 76 OH TYR A 7 0.324 2.973 5.764 1.00 0.00 O ATOM 0 H TYR A 7 -2.998 -0.861 5.645 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.475 -1.549 6.889 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.065 0.895 7.791 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.060 -0.436 8.328 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -4.029 1.871 5.335 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.832 0.162 8.562 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.020 3.076 4.605 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.178 1.371 7.834 1.00 0.00 H new ATOM 0 HH TYR A 7 1.069 2.766 6.366 1.00 0.00 H new ATOM 86 N LYS A 8 -6.695 -0.718 4.729 1.00 0.00 N ATOM 87 CA LYS A 8 -7.721 -0.197 3.810 1.00 0.00 C ATOM 88 C LYS A 8 -7.191 0.986 3.007 1.00 0.00 C ATOM 89 O LYS A 8 -7.930 1.919 2.673 1.00 0.00 O ATOM 90 CB LYS A 8 -9.044 0.166 4.524 1.00 0.00 C ATOM 91 CG LYS A 8 -8.935 1.235 5.606 1.00 0.00 C ATOM 92 CD LYS A 8 -10.270 1.920 5.859 1.00 0.00 C ATOM 93 CE LYS A 8 -10.433 3.171 5.001 1.00 0.00 C ATOM 94 NZ LYS A 8 -10.342 2.881 3.544 1.00 0.00 N ATOM 0 H LYS A 8 -6.583 -1.730 4.670 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.954 -1.008 3.120 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -9.760 0.504 3.775 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.455 -0.739 4.972 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.578 0.781 6.531 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.195 1.979 5.309 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.082 1.225 5.647 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.348 2.188 6.913 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.397 3.632 5.217 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.665 3.896 5.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.689 3.700 3.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.351 2.693 3.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.921 2.047 3.319 1.00 0.00 H new ATOM 108 N LEU A 9 -5.910 0.917 2.694 1.00 0.00 N ATOM 109 CA LEU A 9 -5.230 1.938 1.923 1.00 0.00 C ATOM 110 C LEU A 9 -4.083 1.290 1.168 1.00 0.00 C ATOM 111 O LEU A 9 -3.313 0.516 1.745 1.00 0.00 O ATOM 112 CB LEU A 9 -4.706 3.050 2.839 1.00 0.00 C ATOM 113 CG LEU A 9 -4.001 4.208 2.128 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.968 4.947 1.216 1.00 0.00 C ATOM 115 CD2 LEU A 9 -3.388 5.161 3.143 1.00 0.00 C ATOM 0 H LEU A 9 -5.308 0.142 2.971 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.929 2.390 1.219 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.543 3.452 3.410 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.013 2.610 3.556 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.200 3.797 1.514 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.447 5.766 0.720 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.359 4.259 0.466 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.792 5.346 1.807 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.891 5.978 2.621 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.172 5.564 3.784 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.661 4.625 3.753 1.00 0.00 H new ATOM 127 N CYS A 10 -3.980 1.579 -0.114 1.00 0.00 N ATOM 128 CA CYS A 10 -2.930 1.001 -0.927 1.00 0.00 C ATOM 129 C CYS A 10 -1.697 1.892 -0.930 1.00 0.00 C ATOM 130 O CYS A 10 -1.787 3.111 -1.074 1.00 0.00 O ATOM 131 CB CYS A 10 -3.432 0.753 -2.347 1.00 0.00 C ATOM 132 SG CYS A 10 -4.919 -0.300 -2.419 1.00 0.00 S ATOM 0 H CYS A 10 -4.608 2.208 -0.613 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.646 0.042 -0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.651 1.711 -2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.637 0.286 -2.929 1.00 0.00 H new ATOM 137 N HIS A 11 -0.551 1.269 -0.759 1.00 0.00 N ATOM 138 CA HIS A 11 0.723 1.959 -0.726 1.00 0.00 C ATOM 139 C HIS A 11 1.669 1.280 -1.708 1.00 0.00 C ATOM 140 O HIS A 11 1.506 0.100 -1.999 1.00 0.00 O ATOM 141 CB HIS A 11 1.286 1.910 0.706 1.00 0.00 C ATOM 142 CG HIS A 11 2.512 2.745 0.941 1.00 0.00 C ATOM 143 ND1 HIS A 11 3.758 2.437 0.431 1.00 0.00 N ATOM 144 CD2 HIS A 11 2.674 3.888 1.648 1.00 0.00 C ATOM 145 CE1 HIS A 11 4.629 3.350 0.814 1.00 0.00 C ATOM 146 NE2 HIS A 11 3.997 4.242 1.553 1.00 0.00 N ATOM 0 H HIS A 11 -0.475 0.259 -0.638 1.00 0.00 H new ATOM 0 HA HIS A 11 0.605 3.004 -1.014 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.507 2.234 1.396 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.519 0.874 0.952 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.905 4.422 2.187 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.680 3.365 0.565 1.00 0.00 H new ATOM 0 HE2 HIS A 11 4.423 5.062 1.984 1.00 0.00 H new