USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 55 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 3 CYS SG : rot 180:sc= -0.0159 USER MOD Single : A 10 HIS : no HD1:sc= -0.429 X(o=-0.43,f=-0.17) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -0.219 5.228 0.293 1.00 0.00 N ATOM 18 CA CYS A 2 0.619 4.061 0.075 1.00 0.00 C ATOM 19 C CYS A 2 1.353 4.239 -1.255 1.00 0.00 C ATOM 20 O CYS A 2 0.769 4.050 -2.321 1.00 0.00 O ATOM 21 CB CYS A 2 -0.195 2.766 0.109 1.00 0.00 C ATOM 22 SG CYS A 2 0.042 1.750 1.612 1.00 0.00 S ATOM 0 HA CYS A 2 1.347 3.976 0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.252 3.016 0.019 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.066 2.166 -0.763 1.00 0.00 H new ATOM 27 N CYS A 3 2.623 4.601 -1.149 1.00 0.00 N ATOM 28 CA CYS A 3 3.444 4.807 -2.331 1.00 0.00 C ATOM 29 C CYS A 3 4.739 4.011 -2.161 1.00 0.00 C ATOM 30 O CYS A 3 5.821 4.590 -2.073 1.00 0.00 O ATOM 31 CB CYS A 3 3.715 6.292 -2.580 1.00 0.00 C ATOM 32 SG CYS A 3 2.295 7.398 -2.247 1.00 0.00 S ATOM 0 H CYS A 3 3.104 4.757 -0.263 1.00 0.00 H new ATOM 0 HA CYS A 3 2.912 4.450 -3.213 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.554 6.603 -1.957 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.023 6.422 -3.618 1.00 0.00 H new ATOM 0 HG CYS A 3 2.637 8.629 -2.489 1.00 0.00 H new ATOM 69 N PRO A 5 6.314 -0.523 -3.157 1.00 0.00 N ATOM 70 CA PRO A 5 6.064 -1.916 -3.485 1.00 0.00 C ATOM 71 C PRO A 5 6.110 -2.791 -2.230 1.00 0.00 C ATOM 72 O PRO A 5 5.932 -4.005 -2.309 1.00 0.00 O ATOM 73 CB PRO A 5 7.133 -2.280 -4.502 1.00 0.00 C ATOM 74 CG PRO A 5 8.219 -1.226 -4.360 1.00 0.00 C ATOM 75 CD PRO A 5 7.651 -0.078 -3.542 1.00 0.00 C ATOM 0 HA PRO A 5 5.069 -2.078 -3.899 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.529 -3.277 -4.312 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.725 -2.286 -5.513 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.097 -1.646 -3.869 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.540 -0.874 -5.340 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.267 0.127 -2.667 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.610 0.842 -4.126 1.00 0.00 H new ATOM 83 N ALA A 6 6.351 -2.139 -1.102 1.00 0.00 N ATOM 84 CA ALA A 6 6.423 -2.843 0.168 1.00 0.00 C ATOM 85 C ALA A 6 5.084 -2.712 0.895 1.00 0.00 C ATOM 86 O ALA A 6 4.948 -3.150 2.036 1.00 0.00 O ATOM 87 CB ALA A 6 7.590 -2.292 0.991 1.00 0.00 C ATOM 0 H ALA A 6 6.499 -1.132 -1.041 1.00 0.00 H new ATOM 0 HA ALA A 6 6.609 -3.905 0.009 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.645 -2.819 1.943 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.521 -2.435 0.443 1.00 0.00 H new ATOM 0 HB3 ALA A 6 7.436 -1.228 1.174 1.00 0.00 H new ATOM 93 N CYS A 7 4.128 -2.108 0.204 1.00 0.00 N ATOM 94 CA CYS A 7 2.804 -1.915 0.770 1.00 0.00 C ATOM 95 C CYS A 7 1.955 -3.144 0.438 1.00 0.00 C ATOM 96 O CYS A 7 0.945 -3.400 1.092 1.00 0.00 O ATOM 97 CB CYS A 7 2.157 -0.622 0.267 1.00 0.00 C ATOM 98 SG CYS A 7 1.926 0.667 1.545 1.00 0.00 S ATOM 0 H CYS A 7 4.244 -1.746 -0.742 1.00 0.00 H new ATOM 0 HA CYS A 7 2.881 -1.809 1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.771 -0.213 -0.535 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.186 -0.863 -0.166 1.00 0.00 H new ATOM 103 N GLY A 8 2.396 -3.871 -0.578 1.00 0.00 N ATOM 104 CA GLY A 8 1.690 -5.067 -1.005 1.00 0.00 C ATOM 105 C GLY A 8 1.066 -4.871 -2.388 1.00 0.00 C ATOM 106 O GLY A 8 1.777 -4.644 -3.366 1.00 0.00 O ATOM 0 H GLY A 8 3.234 -3.655 -1.118 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.379 -5.911 -1.029 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.912 -5.312 -0.282 1.00 0.00 H new ATOM 110 N ARG A 9 -0.254 -4.968 -2.426 1.00 0.00 N ATOM 111 CA ARG A 9 -0.981 -4.804 -3.673 1.00 0.00 C ATOM 112 C ARG A 9 -1.894 -3.579 -3.599 1.00 0.00 C ATOM 113 O ARG A 9 -2.693 -3.340 -4.503 1.00 0.00 O ATOM 114 CB ARG A 9 -1.825 -6.042 -3.986 1.00 0.00 C ATOM 115 CG ARG A 9 -2.933 -6.226 -2.947 1.00 0.00 C ATOM 116 CD ARG A 9 -3.516 -7.640 -3.012 1.00 0.00 C ATOM 117 NE ARG A 9 -4.694 -7.661 -3.907 1.00 0.00 N ATOM 118 CZ ARG A 9 -5.820 -6.946 -3.694 1.00 0.00 C ATOM 119 NH1 ARG A 9 -5.929 -6.147 -2.611 1.00 0.00 N ATOM 120 NH2 ARG A 9 -6.812 -7.041 -4.559 1.00 0.00 N ATOM 0 H ARG A 9 -0.840 -5.158 -1.613 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.248 -4.667 -4.468 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.265 -5.946 -4.979 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.188 -6.926 -4.004 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.536 -6.038 -1.949 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.723 -5.495 -3.119 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.761 -8.337 -3.375 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.802 -7.971 -2.013 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.653 -8.253 -4.737 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.158 -6.080 -1.947 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.783 -5.610 -2.457 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.722 -7.648 -5.374 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.669 -6.508 -4.413 1.00 0.00 H new ATOM 133 N HIS A 10 -1.745 -2.834 -2.513 1.00 0.00 N ATOM 134 CA HIS A 10 -2.547 -1.640 -2.309 1.00 0.00 C ATOM 135 C HIS A 10 -1.676 -0.398 -2.510 1.00 0.00 C ATOM 136 O HIS A 10 -1.990 0.675 -1.995 1.00 0.00 O ATOM 137 CB HIS A 10 -3.229 -1.670 -0.940 1.00 0.00 C ATOM 138 CG HIS A 10 -4.713 -1.942 -0.999 1.00 0.00 C ATOM 139 ND1 HIS A 10 -5.407 -2.543 0.036 1.00 0.00 N ATOM 140 CD2 HIS A 10 -5.627 -1.687 -1.979 1.00 0.00 C ATOM 141 CE1 HIS A 10 -6.681 -2.642 -0.316 1.00 0.00 C ATOM 142 NE2 HIS A 10 -6.815 -2.111 -1.565 1.00 0.00 N ATOM 0 H HIS A 10 -1.081 -3.035 -1.765 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.348 -1.605 -3.048 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.754 -2.435 -0.326 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.065 -0.714 -0.443 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.419 -1.220 -2.930 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.474 -3.068 0.281 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.685 -2.050 -2.094 1.00 0.00 H new ATOM 150 N TYR A 11 -0.600 -0.584 -3.260 1.00 0.00 N ATOM 151 CA TYR A 11 0.318 0.509 -3.535 1.00 0.00 C ATOM 152 C TYR A 11 -0.336 1.561 -4.433 1.00 0.00 C ATOM 153 O TYR A 11 -0.116 1.573 -5.643 1.00 0.00 O ATOM 154 CB TYR A 11 1.502 -0.113 -4.278 1.00 0.00 C ATOM 155 CG TYR A 11 2.332 0.892 -5.078 1.00 0.00 C ATOM 156 CD1 TYR A 11 2.362 2.219 -4.699 1.00 0.00 C ATOM 157 CD2 TYR A 11 3.050 0.473 -6.180 1.00 0.00 C ATOM 158 CE1 TYR A 11 3.143 3.165 -5.453 1.00 0.00 C ATOM 159 CE2 TYR A 11 3.831 1.419 -6.934 1.00 0.00 C ATOM 160 CZ TYR A 11 3.839 2.719 -6.533 1.00 0.00 C ATOM 161 OH TYR A 11 4.577 3.613 -7.245 1.00 0.00 O ATOM 0 H TYR A 11 -0.343 -1.475 -3.686 1.00 0.00 H new ATOM 0 HA TYR A 11 0.617 1.002 -2.610 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.150 -0.611 -3.556 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.130 -0.882 -4.955 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.800 2.548 -3.837 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.026 -0.565 -6.477 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.175 4.206 -5.167 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.397 1.104 -7.798 1.00 0.00 H new ATOM 0 HH TYR A 11 5.021 3.153 -7.988 1.00 0.00 H new