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 -2.207 1.172 1.392 1.00 0.00 N ATOM 104 CA VAL A 6 -2.408 2.258 0.437 1.00 0.00 C ATOM 105 C VAL A 6 -1.812 3.565 0.965 1.00 0.00 C ATOM 106 O VAL A 6 -1.064 3.563 1.943 1.00 0.00 O ATOM 107 CB VAL A 6 -3.914 2.449 0.115 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.570 3.448 1.062 1.00 0.00 C ATOM 109 CG2 VAL A 6 -4.103 2.872 -1.336 1.00 0.00 C ATOM 0 HA VAL A 6 -1.892 1.987 -0.484 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.408 1.488 0.262 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.624 3.555 0.805 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.481 3.090 2.088 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.075 4.415 0.971 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.166 3.001 -1.542 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -3.583 3.814 -1.511 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.696 2.105 -1.995 1.00 0.00 H new ATOM 119 N CYS A 7 -2.144 4.678 0.315 1.00 0.00 N ATOM 120 CA CYS A 7 -1.637 5.980 0.728 1.00 0.00 C ATOM 121 C CYS A 7 -2.605 6.667 1.686 1.00 0.00 C ATOM 122 O CYS A 7 -3.738 6.982 1.322 1.00 0.00 O ATOM 123 CB CYS A 7 -1.385 6.867 -0.493 1.00 0.00 C ATOM 124 SG CYS A 7 -0.472 6.048 -1.844 1.00 0.00 S ATOM 0 H CYS A 7 -2.760 4.702 -0.497 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.694 5.823 1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.343 7.216 -0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.828 7.749 -0.177 1.00 0.00 H new ATOM 129 N TYR A 8 -2.147 6.895 2.913 1.00 0.00 N ATOM 130 CA TYR A 8 -2.965 7.543 3.932 1.00 0.00 C ATOM 131 C TYR A 8 -2.300 8.825 4.427 1.00 0.00 C ATOM 132 O TYR A 8 -1.191 9.155 4.010 1.00 0.00 O ATOM 133 CB TYR A 8 -3.195 6.591 5.108 1.00 0.00 C ATOM 134 CG TYR A 8 -4.489 5.813 5.021 1.00 0.00 C ATOM 135 CD1 TYR A 8 -4.876 5.202 3.835 1.00 0.00 C ATOM 136 CD2 TYR A 8 -5.323 5.690 6.125 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.057 4.490 3.752 1.00 0.00 C ATOM 138 CE2 TYR A 8 -6.505 4.979 6.050 1.00 0.00 C ATOM 139 CZ TYR A 8 -6.868 4.381 4.862 1.00 0.00 C ATOM 140 OH TYR A 8 -8.044 3.671 4.782 1.00 0.00 O ATOM 0 H TYR A 8 -1.211 6.640 3.226 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.925 7.800 3.485 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.363 5.889 5.163 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.189 7.165 6.034 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.243 5.285 2.964 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.043 6.158 7.057 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.344 4.021 2.822 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.142 4.892 6.918 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.497 3.690 5.651 1.00 0.00 H new ATOM 150 N ARG A 9 -2.990 9.533 5.324 1.00 0.00 N ATOM 151 CA ARG A 9 -2.491 10.785 5.906 1.00 0.00 C ATOM 152 C ARG A 9 -1.643 11.588 4.911 1.00 0.00 C ATOM 153 O ARG A 9 -2.170 12.425 4.177 1.00 0.00 O ATOM 154 CB ARG A 9 -1.691 10.495 7.185 1.00 0.00 C ATOM 155 CG ARG A 9 -1.321 9.030 7.356 1.00 0.00 C ATOM 156 CD ARG A 9 -0.346 8.827 8.501 1.00 0.00 C ATOM 157 NE ARG A 9 -0.721 9.592 9.688 1.00 0.00 N ATOM 158 CZ ARG A 9 -1.633 9.192 10.572 1.00 0.00 C ATOM 159 NH1 ARG A 9 -2.271 8.041 10.404 1.00 0.00 N ATOM 160 NH2 ARG A 9 -1.908 9.947 11.627 1.00 0.00 N ATOM 0 H ARG A 9 -3.909 9.257 5.668 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.357 11.397 6.157 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.779 11.092 7.176 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.274 10.816 8.048 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.223 8.446 7.538 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.880 8.656 6.432 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.300 7.768 8.753 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.653 9.122 8.181 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.257 10.486 9.849 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.064 7.457 9.594 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.968 7.740 11.085 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.421 10.833 11.761 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.606 9.641 12.305 1.00 0.00 H new ATOM 174 N GLY A 10 -0.338 11.328 4.889 1.00 0.00 N ATOM 175 CA GLY A 10 0.542 12.038 3.979 1.00 0.00 C ATOM 176 C GLY A 10 1.674 11.166 3.465 1.00 0.00 C ATOM 177 O GLY A 10 2.674 11.673 2.958 1.00 0.00 O ATOM 0 H GLY A 10 0.124 10.640 5.484 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.038 12.410 3.134 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.959 12.907 4.487 1.00 0.00 H new ATOM 181 N ILE A 11 1.516 9.852 3.599 1.00 0.00 N ATOM 182 CA ILE A 11 2.528 8.909 3.148 1.00 0.00 C ATOM 183 C ILE A 11 1.878 7.586 2.742 1.00 0.00 C ATOM 184 O ILE A 11 0.821 7.223 3.260 1.00 0.00 O ATOM 185 CB ILE A 11 3.586 8.668 4.246 1.00 0.00 C ATOM 186 CG1 ILE A 11 4.832 7.993 3.658 1.00 0.00 C ATOM 187 CG2 ILE A 11 3.005 7.848 5.394 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.684 6.501 3.447 1.00 0.00 C ATOM 0 H ILE A 11 0.693 9.418 4.018 1.00 0.00 H new ATOM 0 HA ILE A 11 3.028 9.338 2.280 1.00 0.00 H new ATOM 0 HB ILE A 11 3.885 9.636 4.649 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.070 8.462 2.704 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.677 8.173 4.322 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.771 7.692 6.154 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.162 8.382 5.832 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.667 6.883 5.017 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.607 6.099 3.029 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.477 6.017 4.402 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.861 6.311 2.758 1.00 0.00 H new ATOM 200 N CYS A 12 2.507 6.871 1.816 1.00 0.00 N ATOM 201 CA CYS A 12 1.974 5.598 1.350 1.00 0.00 C ATOM 202 C CYS A 12 2.741 4.433 1.954 1.00 0.00 C ATOM 203 O CYS A 12 3.943 4.282 1.733 1.00 0.00 O ATOM 204 CB CYS A 12 2.017 5.527 -0.177 1.00 0.00 C ATOM 205 SG CYS A 12 0.625 4.611 -0.916 1.00 0.00 S ATOM 0 H CYS A 12 3.383 7.151 1.375 1.00 0.00 H new ATOM 0 HA CYS A 12 0.936 5.527 1.675 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.025 6.541 -0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.951 5.056 -0.482 1.00 0.00 H new ATOM 210 N TYR A 13 2.035 3.608 2.719 1.00 0.00 N ATOM 211 CA TYR A 13 2.646 2.454 3.359 1.00 0.00 C ATOM 212 C TYR A 13 1.981 1.157 2.902 1.00 0.00 C ATOM 213 O TYR A 13 0.795 1.139 2.564 1.00 0.00 O ATOM 214 CB TYR A 13 2.555 2.586 4.883 1.00 0.00 C ATOM 215 CG TYR A 13 3.864 2.957 5.544 1.00 0.00 C ATOM 216 CD1 TYR A 13 4.814 3.718 4.875 1.00 0.00 C ATOM 217 CD2 TYR A 13 4.149 2.546 6.841 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.011 4.057 5.478 1.00 0.00 C ATOM 219 CE2 TYR A 13 5.342 2.882 7.450 1.00 0.00 C ATOM 220 CZ TYR A 13 6.269 3.637 6.765 1.00 0.00 C ATOM 221 OH TYR A 13 7.459 3.974 7.368 1.00 0.00 O ATOM 0 H TYR A 13 1.039 3.719 2.910 1.00 0.00 H new ATOM 0 HA TYR A 13 3.695 2.419 3.066 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.808 3.341 5.129 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.203 1.642 5.300 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.614 4.050 3.867 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.425 1.954 7.381 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.740 4.648 4.943 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.547 2.555 8.458 1.00 0.00 H new ATOM 0 HH TYR A 13 7.484 3.601 8.274 1.00 0.00 H new