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 USER MOD Single : A 10 HIS : no HD1:sc= -0.316 X(o=-0.32,f=-0.56) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 0.313 5.826 0.540 1.00 0.00 N ATOM 18 CA CYS A 2 1.053 4.609 0.254 1.00 0.00 C ATOM 19 C CYS A 2 1.726 4.765 -1.111 1.00 0.00 C ATOM 20 O CYS A 2 1.080 4.617 -2.147 1.00 0.00 O ATOM 21 CB CYS A 2 0.152 3.374 0.308 1.00 0.00 C ATOM 22 SG CYS A 2 0.561 2.183 1.637 1.00 0.00 S ATOM 0 HA CYS A 2 1.815 4.456 1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.880 3.700 0.436 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.207 2.859 -0.651 1.00 0.00 H new ATOM 27 N CYS A 3 3.017 5.062 -1.068 1.00 0.00 N ATOM 28 CA CYS A 3 3.785 5.240 -2.288 1.00 0.00 C ATOM 29 C CYS A 3 5.034 4.361 -2.202 1.00 0.00 C ATOM 30 O CYS A 3 6.146 4.868 -2.064 1.00 0.00 O ATOM 31 CB CYS A 3 4.137 6.710 -2.527 1.00 0.00 C ATOM 32 SG CYS A 3 2.698 7.813 -2.775 1.00 0.00 S ATOM 0 H CYS A 3 3.550 5.184 -0.207 1.00 0.00 H new ATOM 0 HA CYS A 3 3.185 4.935 -3.145 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.714 7.074 -1.677 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.783 6.777 -3.402 1.00 0.00 H new ATOM 0 HG CYS A 3 3.112 9.030 -2.966 1.00 0.00 H new ATOM 69 N PRO A 5 6.333 -0.198 -3.511 1.00 0.00 N ATOM 70 CA PRO A 5 6.006 -1.571 -3.855 1.00 0.00 C ATOM 71 C PRO A 5 6.098 -2.480 -2.628 1.00 0.00 C ATOM 72 O PRO A 5 5.866 -3.684 -2.724 1.00 0.00 O ATOM 73 CB PRO A 5 6.991 -1.948 -4.949 1.00 0.00 C ATOM 74 CG PRO A 5 8.126 -0.942 -4.853 1.00 0.00 C ATOM 75 CD PRO A 5 7.659 0.205 -3.972 1.00 0.00 C ATOM 0 HA PRO A 5 4.980 -1.684 -4.206 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.358 -2.965 -4.811 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.518 -1.911 -5.930 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.016 -1.409 -4.431 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.397 -0.577 -5.844 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.338 0.363 -3.134 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.617 1.141 -4.529 1.00 0.00 H new ATOM 83 N ALA A 6 6.437 -1.869 -1.502 1.00 0.00 N ATOM 84 CA ALA A 6 6.562 -2.608 -0.257 1.00 0.00 C ATOM 85 C ALA A 6 5.269 -2.465 0.548 1.00 0.00 C ATOM 86 O ALA A 6 5.186 -2.933 1.683 1.00 0.00 O ATOM 87 CB ALA A 6 7.787 -2.108 0.512 1.00 0.00 C ATOM 0 H ALA A 6 6.629 -0.870 -1.426 1.00 0.00 H new ATOM 0 HA ALA A 6 6.711 -3.670 -0.454 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.881 -2.662 1.446 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.682 -2.259 -0.091 1.00 0.00 H new ATOM 0 HB3 ALA A 6 7.671 -1.046 0.730 1.00 0.00 H new ATOM 93 N CYS A 7 4.293 -1.817 -0.070 1.00 0.00 N ATOM 94 CA CYS A 7 3.008 -1.607 0.575 1.00 0.00 C ATOM 95 C CYS A 7 2.148 -2.852 0.349 1.00 0.00 C ATOM 96 O CYS A 7 1.154 -3.059 1.044 1.00 0.00 O ATOM 97 CB CYS A 7 2.321 -0.338 0.068 1.00 0.00 C ATOM 98 SG CYS A 7 2.368 1.077 1.228 1.00 0.00 S ATOM 0 H CYS A 7 4.366 -1.430 -1.011 1.00 0.00 H new ATOM 0 HA CYS A 7 3.155 -1.458 1.645 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.790 -0.037 -0.869 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.280 -0.571 -0.157 1.00 0.00 H new ATOM 103 N GLY A 8 2.561 -3.648 -0.626 1.00 0.00 N ATOM 104 CA GLY A 8 1.840 -4.866 -0.953 1.00 0.00 C ATOM 105 C GLY A 8 1.238 -4.787 -2.358 1.00 0.00 C ATOM 106 O GLY A 8 1.957 -4.586 -3.335 1.00 0.00 O ATOM 0 H GLY A 8 3.386 -3.473 -1.200 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.514 -5.720 -0.890 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.048 -5.031 -0.223 1.00 0.00 H new ATOM 110 N ARG A 9 -0.076 -4.950 -2.413 1.00 0.00 N ATOM 111 CA ARG A 9 -0.783 -4.899 -3.682 1.00 0.00 C ATOM 112 C ARG A 9 -1.816 -3.770 -3.669 1.00 0.00 C ATOM 113 O ARG A 9 -2.606 -3.637 -4.603 1.00 0.00 O ATOM 114 CB ARG A 9 -1.490 -6.225 -3.971 1.00 0.00 C ATOM 115 CG ARG A 9 -2.561 -6.517 -2.918 1.00 0.00 C ATOM 116 CD ARG A 9 -3.089 -7.946 -3.055 1.00 0.00 C ATOM 117 NE ARG A 9 -4.457 -8.035 -2.498 1.00 0.00 N ATOM 118 CZ ARG A 9 -5.523 -7.374 -2.998 1.00 0.00 C ATOM 119 NH1 ARG A 9 -5.386 -6.568 -4.073 1.00 0.00 N ATOM 120 NH2 ARG A 9 -6.700 -7.528 -2.421 1.00 0.00 N ATOM 0 H ARG A 9 -0.669 -5.117 -1.600 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.048 -4.714 -4.465 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.947 -6.189 -4.960 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.760 -7.034 -3.987 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.145 -6.373 -1.921 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.383 -5.810 -3.025 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.095 -8.241 -4.104 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.429 -8.638 -2.532 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.604 -8.633 -1.685 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.473 -6.455 -4.513 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.196 -6.072 -4.445 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.794 -8.139 -1.610 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.515 -7.036 -2.786 1.00 0.00 H new ATOM 133 N HIS A 10 -1.776 -2.987 -2.602 1.00 0.00 N ATOM 134 CA HIS A 10 -2.698 -1.874 -2.456 1.00 0.00 C ATOM 135 C HIS A 10 -1.946 -0.555 -2.648 1.00 0.00 C ATOM 136 O HIS A 10 -2.353 0.478 -2.119 1.00 0.00 O ATOM 137 CB HIS A 10 -3.431 -1.948 -1.115 1.00 0.00 C ATOM 138 CG HIS A 10 -4.909 -1.650 -1.205 1.00 0.00 C ATOM 139 ND1 HIS A 10 -5.698 -2.083 -2.257 1.00 0.00 N ATOM 140 CD2 HIS A 10 -5.732 -0.959 -0.365 1.00 0.00 C ATOM 141 CE1 HIS A 10 -6.938 -1.665 -2.048 1.00 0.00 C ATOM 142 NE2 HIS A 10 -6.957 -0.968 -0.876 1.00 0.00 N ATOM 0 H HIS A 10 -1.119 -3.101 -1.830 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.466 -1.930 -3.228 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.297 -2.944 -0.694 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.971 -1.244 -0.422 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.437 -0.485 0.559 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.785 -1.845 -2.693 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.777 -0.526 -0.461 1.00 0.00 H new ATOM 150 N TYR A 11 -0.863 -0.634 -3.407 1.00 0.00 N ATOM 151 CA TYR A 11 -0.050 0.540 -3.675 1.00 0.00 C ATOM 152 C TYR A 11 -0.881 1.643 -4.333 1.00 0.00 C ATOM 153 O TYR A 11 -1.135 1.601 -5.536 1.00 0.00 O ATOM 154 CB TYR A 11 1.037 0.086 -4.652 1.00 0.00 C ATOM 155 CG TYR A 11 1.741 1.234 -5.376 1.00 0.00 C ATOM 156 CD1 TYR A 11 2.842 1.839 -4.805 1.00 0.00 C ATOM 157 CD2 TYR A 11 1.276 1.666 -6.602 1.00 0.00 C ATOM 158 CE1 TYR A 11 3.505 2.920 -5.487 1.00 0.00 C ATOM 159 CE2 TYR A 11 1.939 2.747 -7.284 1.00 0.00 C ATOM 160 CZ TYR A 11 3.021 3.321 -6.693 1.00 0.00 C ATOM 161 OH TYR A 11 3.647 4.342 -7.337 1.00 0.00 O ATOM 0 H TYR A 11 -0.530 -1.493 -3.845 1.00 0.00 H new ATOM 0 HA TYR A 11 0.361 0.942 -2.749 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.780 -0.497 -4.108 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.591 -0.578 -5.393 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.207 1.501 -3.846 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.415 1.193 -7.050 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.367 3.402 -5.051 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.585 3.094 -8.243 1.00 0.00 H new ATOM 0 HH TYR A 11 3.193 4.520 -8.187 1.00 0.00 H new