USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 62 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 103 N VAL A 6 -2.262 0.729 1.721 1.00 0.00 N ATOM 104 CA VAL A 6 -3.069 1.942 1.665 1.00 0.00 C ATOM 105 C VAL A 6 -2.209 3.193 1.812 1.00 0.00 C ATOM 106 O VAL A 6 -1.085 3.136 2.315 1.00 0.00 O ATOM 107 CB VAL A 6 -4.148 1.942 2.766 1.00 0.00 C ATOM 108 CG1 VAL A 6 -5.093 3.121 2.594 1.00 0.00 C ATOM 109 CG2 VAL A 6 -4.917 0.628 2.760 1.00 0.00 C ATOM 0 HA VAL A 6 -3.550 1.956 0.687 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.653 2.044 3.732 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.846 3.101 3.382 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.529 4.052 2.655 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.582 3.056 1.622 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.674 0.646 3.544 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.400 0.493 1.792 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.228 -0.197 2.940 1.00 0.00 H new ATOM 119 N CYS A 7 -2.750 4.324 1.371 1.00 0.00 N ATOM 120 CA CYS A 7 -2.042 5.593 1.453 1.00 0.00 C ATOM 121 C CYS A 7 -2.879 6.630 2.189 1.00 0.00 C ATOM 122 O CYS A 7 -4.058 6.821 1.887 1.00 0.00 O ATOM 123 CB CYS A 7 -1.695 6.104 0.053 1.00 0.00 C ATOM 124 SG CYS A 7 -0.846 7.718 0.041 1.00 0.00 S ATOM 0 H CYS A 7 -3.678 4.386 0.953 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.119 5.430 2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.062 5.369 -0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.612 6.183 -0.531 1.00 0.00 H new ATOM 129 N TYR A 8 -2.264 7.300 3.156 1.00 0.00 N ATOM 130 CA TYR A 8 -2.953 8.320 3.932 1.00 0.00 C ATOM 131 C TYR A 8 -2.354 9.697 3.674 1.00 0.00 C ATOM 132 O TYR A 8 -1.421 9.841 2.883 1.00 0.00 O ATOM 133 CB TYR A 8 -2.891 7.986 5.424 1.00 0.00 C ATOM 134 CG TYR A 8 -3.923 6.968 5.855 1.00 0.00 C ATOM 135 CD1 TYR A 8 -5.271 7.301 5.913 1.00 0.00 C ATOM 136 CD2 TYR A 8 -3.550 5.676 6.201 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.218 6.374 6.304 1.00 0.00 C ATOM 138 CE2 TYR A 8 -4.492 4.743 6.592 1.00 0.00 C ATOM 139 CZ TYR A 8 -5.823 5.097 6.643 1.00 0.00 C ATOM 140 OH TYR A 8 -6.763 4.170 7.032 1.00 0.00 O ATOM 0 H TYR A 8 -1.290 7.154 3.420 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.997 8.338 3.619 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.897 7.608 5.663 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.031 8.901 6.000 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.583 8.300 5.648 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.508 5.396 6.164 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.262 6.648 6.344 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.186 3.741 6.856 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.320 3.320 7.235 1.00 0.00 H new ATOM 150 N ARG A 9 -2.896 10.706 4.345 1.00 0.00 N ATOM 151 CA ARG A 9 -2.422 12.078 4.187 1.00 0.00 C ATOM 152 C ARG A 9 -0.958 12.227 4.606 1.00 0.00 C ATOM 153 O ARG A 9 -0.345 13.266 4.360 1.00 0.00 O ATOM 154 CB ARG A 9 -3.298 13.034 5.004 1.00 0.00 C ATOM 155 CG ARG A 9 -4.221 13.889 4.153 1.00 0.00 C ATOM 156 CD ARG A 9 -5.433 13.102 3.677 1.00 0.00 C ATOM 157 NE ARG A 9 -6.423 12.922 4.737 1.00 0.00 N ATOM 158 CZ ARG A 9 -7.151 13.911 5.250 1.00 0.00 C ATOM 159 NH1 ARG A 9 -6.995 15.156 4.815 1.00 0.00 N ATOM 160 NH2 ARG A 9 -8.036 13.656 6.204 1.00 0.00 N ATOM 0 H ARG A 9 -3.666 10.601 5.006 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.492 12.331 3.129 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.898 12.454 5.706 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.656 13.686 5.596 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.551 14.753 4.729 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.673 14.271 3.292 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.893 13.620 2.836 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.111 12.126 3.313 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.565 11.982 5.106 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.314 15.359 4.083 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.556 15.909 5.213 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.159 12.702 6.544 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.594 14.414 6.598 1.00 0.00 H new ATOM 174 N GLY A 10 -0.401 11.199 5.246 1.00 0.00 N ATOM 175 CA GLY A 10 0.980 11.269 5.681 1.00 0.00 C ATOM 176 C GLY A 10 1.945 10.633 4.700 1.00 0.00 C ATOM 177 O GLY A 10 3.067 11.110 4.536 1.00 0.00 O ATOM 0 H GLY A 10 -0.880 10.326 5.468 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.256 12.313 5.828 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.076 10.775 6.648 1.00 0.00 H new ATOM 181 N ILE A 11 1.514 9.551 4.050 1.00 0.00 N ATOM 182 CA ILE A 11 2.354 8.845 3.089 1.00 0.00 C ATOM 183 C ILE A 11 1.694 7.543 2.634 1.00 0.00 C ATOM 184 O ILE A 11 0.801 7.023 3.304 1.00 0.00 O ATOM 185 CB ILE A 11 3.736 8.521 3.704 1.00 0.00 C ATOM 186 CG1 ILE A 11 4.663 7.899 2.659 1.00 0.00 C ATOM 187 CG2 ILE A 11 3.575 7.598 4.902 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.845 8.765 1.432 1.00 0.00 C ATOM 0 H ILE A 11 0.586 9.146 4.174 1.00 0.00 H new ATOM 0 HA ILE A 11 2.484 9.500 2.227 1.00 0.00 H new ATOM 0 HB ILE A 11 4.191 9.452 4.043 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.637 7.713 3.112 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.262 6.932 2.357 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.555 7.378 5.326 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.955 8.084 5.655 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.100 6.670 4.585 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.514 8.266 0.730 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.878 8.930 0.957 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.275 9.723 1.724 1.00 0.00 H new ATOM 200 N CYS A 12 2.149 7.008 1.502 1.00 0.00 N ATOM 201 CA CYS A 12 1.619 5.759 0.971 1.00 0.00 C ATOM 202 C CYS A 12 2.554 4.617 1.336 1.00 0.00 C ATOM 203 O CYS A 12 3.636 4.488 0.765 1.00 0.00 O ATOM 204 CB CYS A 12 1.465 5.840 -0.549 1.00 0.00 C ATOM 205 SG CYS A 12 0.767 7.413 -1.151 1.00 0.00 S ATOM 0 H CYS A 12 2.887 7.425 0.935 1.00 0.00 H new ATOM 0 HA CYS A 12 0.636 5.581 1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.441 5.690 -1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.826 5.022 -0.882 1.00 0.00 H new ATOM 210 N TYR A 13 2.148 3.800 2.298 1.00 0.00 N ATOM 211 CA TYR A 13 2.984 2.690 2.734 1.00 0.00 C ATOM 212 C TYR A 13 2.195 1.387 2.833 1.00 0.00 C ATOM 213 O TYR A 13 0.973 1.368 2.674 1.00 0.00 O ATOM 214 CB TYR A 13 3.622 3.013 4.087 1.00 0.00 C ATOM 215 CG TYR A 13 5.072 3.435 3.993 1.00 0.00 C ATOM 216 CD1 TYR A 13 5.451 4.513 3.203 1.00 0.00 C ATOM 217 CD2 TYR A 13 6.059 2.758 4.697 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.773 4.904 3.117 1.00 0.00 C ATOM 219 CE2 TYR A 13 7.385 3.142 4.616 1.00 0.00 C ATOM 220 CZ TYR A 13 7.735 4.216 3.824 1.00 0.00 C ATOM 221 OH TYR A 13 9.054 4.602 3.741 1.00 0.00 O ATOM 0 H TYR A 13 1.256 3.883 2.786 1.00 0.00 H new ATOM 0 HA TYR A 13 3.762 2.552 1.984 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.052 3.809 4.566 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.549 2.137 4.731 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.700 5.054 2.647 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.787 1.918 5.318 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.051 5.745 2.499 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.141 2.605 5.169 1.00 0.00 H new ATOM 0 HH TYR A 13 9.603 4.014 4.301 1.00 0.00 H new