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 30:sc= -0.803 USER MOD ----------------------------------------------------------------- ATOM 103 N VAL A 6 -1.915 1.046 2.190 1.00 0.00 N ATOM 104 CA VAL A 6 -2.955 2.001 1.817 1.00 0.00 C ATOM 105 C VAL A 6 -2.361 3.403 1.678 1.00 0.00 C ATOM 106 O VAL A 6 -1.306 3.696 2.238 1.00 0.00 O ATOM 107 CB VAL A 6 -4.110 2.007 2.856 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.624 3.418 3.128 1.00 0.00 C ATOM 109 CG2 VAL A 6 -5.246 1.109 2.390 1.00 0.00 C ATOM 0 HA VAL A 6 -3.367 1.693 0.856 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.710 1.619 3.793 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.431 3.377 3.860 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.812 4.032 3.517 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.997 3.854 2.201 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.048 1.124 3.128 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.626 1.470 1.434 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.879 0.089 2.273 1.00 0.00 H new ATOM 119 N CYS A 7 -3.041 4.262 0.927 1.00 0.00 N ATOM 120 CA CYS A 7 -2.572 5.627 0.718 1.00 0.00 C ATOM 121 C CYS A 7 -3.112 6.564 1.794 1.00 0.00 C ATOM 122 O CYS A 7 -4.323 6.661 1.997 1.00 0.00 O ATOM 123 CB CYS A 7 -2.985 6.126 -0.667 1.00 0.00 C ATOM 124 SG CYS A 7 -1.713 7.131 -1.502 1.00 0.00 S ATOM 0 H CYS A 7 -3.917 4.038 0.454 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.484 5.622 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.225 5.268 -1.295 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.896 6.717 -0.572 1.00 0.00 H new ATOM 129 N TYR A 8 -2.206 7.253 2.483 1.00 0.00 N ATOM 130 CA TYR A 8 -2.588 8.183 3.537 1.00 0.00 C ATOM 131 C TYR A 8 -1.935 9.547 3.325 1.00 0.00 C ATOM 132 O TYR A 8 -0.902 9.654 2.665 1.00 0.00 O ATOM 133 CB TYR A 8 -2.195 7.626 4.907 1.00 0.00 C ATOM 134 CG TYR A 8 -3.082 6.498 5.381 1.00 0.00 C ATOM 135 CD1 TYR A 8 -4.466 6.620 5.355 1.00 0.00 C ATOM 136 CD2 TYR A 8 -2.537 5.311 5.854 1.00 0.00 C ATOM 137 CE1 TYR A 8 -5.280 5.591 5.788 1.00 0.00 C ATOM 138 CE2 TYR A 8 -3.345 4.277 6.288 1.00 0.00 C ATOM 139 CZ TYR A 8 -4.716 4.423 6.254 1.00 0.00 C ATOM 140 OH TYR A 8 -5.524 3.396 6.685 1.00 0.00 O ATOM 0 H TYR A 8 -1.200 7.183 2.328 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.670 8.308 3.499 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.165 7.273 4.864 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.225 8.433 5.640 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.912 7.533 4.991 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.464 5.194 5.883 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.354 5.701 5.761 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.905 3.360 6.652 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.968 2.645 6.980 1.00 0.00 H new ATOM 150 N ARG A 9 -2.546 10.585 3.888 1.00 0.00 N ATOM 151 CA ARG A 9 -2.023 11.944 3.755 1.00 0.00 C ATOM 152 C ARG A 9 -0.658 12.084 4.428 1.00 0.00 C ATOM 153 O ARG A 9 0.083 13.029 4.152 1.00 0.00 O ATOM 154 CB ARG A 9 -3.002 12.974 4.338 1.00 0.00 C ATOM 155 CG ARG A 9 -3.729 12.521 5.600 1.00 0.00 C ATOM 156 CD ARG A 9 -2.767 12.255 6.749 1.00 0.00 C ATOM 157 NE ARG A 9 -2.643 10.829 7.039 1.00 0.00 N ATOM 158 CZ ARG A 9 -1.782 10.323 7.921 1.00 0.00 C ATOM 159 NH1 ARG A 9 -0.968 11.125 8.597 1.00 0.00 N ATOM 160 NH2 ARG A 9 -1.737 9.015 8.128 1.00 0.00 N ATOM 0 H ARG A 9 -3.401 10.513 4.439 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.904 12.140 2.689 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.455 13.890 4.560 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.743 13.222 3.578 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.447 13.285 5.898 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.297 11.616 5.386 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.786 12.662 6.502 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.114 12.778 7.641 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.251 10.182 6.537 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.000 12.133 8.442 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.310 10.733 9.271 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.362 8.395 7.612 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.078 8.628 8.803 1.00 0.00 H new ATOM 174 N GLY A 10 -0.331 11.146 5.311 1.00 0.00 N ATOM 175 CA GLY A 10 0.945 11.197 6.003 1.00 0.00 C ATOM 176 C GLY A 10 1.967 10.241 5.417 1.00 0.00 C ATOM 177 O GLY A 10 3.171 10.436 5.574 1.00 0.00 O ATOM 0 H GLY A 10 -0.924 10.354 5.560 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.337 12.213 5.959 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.793 10.959 7.056 1.00 0.00 H new ATOM 181 N ILE A 11 1.485 9.202 4.742 1.00 0.00 N ATOM 182 CA ILE A 11 2.364 8.211 4.132 1.00 0.00 C ATOM 183 C ILE A 11 1.563 7.226 3.287 1.00 0.00 C ATOM 184 O ILE A 11 0.656 6.559 3.785 1.00 0.00 O ATOM 185 CB ILE A 11 3.166 7.442 5.204 1.00 0.00 C ATOM 186 CG1 ILE A 11 3.975 6.303 4.571 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.232 6.900 6.275 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.858 6.750 3.424 1.00 0.00 C ATOM 0 H ILE A 11 0.490 9.025 4.604 1.00 0.00 H new ATOM 0 HA ILE A 11 3.064 8.745 3.490 1.00 0.00 H new ATOM 0 HB ILE A 11 3.866 8.136 5.669 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.596 5.840 5.338 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.288 5.537 4.212 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.812 6.360 7.024 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.705 7.727 6.751 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.509 6.224 5.819 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.400 5.892 3.026 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.241 7.186 2.638 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.570 7.494 3.781 1.00 0.00 H new ATOM 200 N CYS A 12 1.902 7.141 2.006 1.00 0.00 N ATOM 201 CA CYS A 12 1.210 6.238 1.095 1.00 0.00 C ATOM 202 C CYS A 12 1.951 4.913 0.969 1.00 0.00 C ATOM 203 O CYS A 12 2.849 4.767 0.140 1.00 0.00 O ATOM 204 CB CYS A 12 1.057 6.885 -0.283 1.00 0.00 C ATOM 205 SG CYS A 12 -0.046 5.976 -1.415 1.00 0.00 S ATOM 0 H CYS A 12 2.650 7.685 1.576 1.00 0.00 H new ATOM 0 HA CYS A 12 0.220 6.040 1.507 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.675 7.898 -0.156 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.041 6.971 -0.743 1.00 0.00 H new ATOM 210 N TYR A 13 1.566 3.949 1.798 1.00 0.00 N ATOM 211 CA TYR A 13 2.186 2.632 1.781 1.00 0.00 C ATOM 212 C TYR A 13 1.667 1.806 0.611 1.00 0.00 C ATOM 213 O TYR A 13 0.477 1.840 0.297 1.00 0.00 O ATOM 214 CB TYR A 13 1.913 1.907 3.097 1.00 0.00 C ATOM 215 CG TYR A 13 2.485 2.621 4.297 1.00 0.00 C ATOM 216 CD1 TYR A 13 3.856 2.684 4.498 1.00 0.00 C ATOM 217 CD2 TYR A 13 1.655 3.235 5.226 1.00 0.00 C ATOM 218 CE1 TYR A 13 4.387 3.337 5.592 1.00 0.00 C ATOM 219 CE2 TYR A 13 2.177 3.892 6.324 1.00 0.00 C ATOM 220 CZ TYR A 13 3.543 3.940 6.502 1.00 0.00 C ATOM 221 OH TYR A 13 4.069 4.593 7.594 1.00 0.00 O ATOM 0 H TYR A 13 0.826 4.057 2.491 1.00 0.00 H new ATOM 0 HA TYR A 13 3.262 2.760 1.661 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.836 1.796 3.227 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.333 0.903 3.045 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.519 2.214 3.787 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.584 3.198 5.088 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.457 3.376 5.735 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.519 4.365 7.038 1.00 0.00 H new ATOM 0 HH TYR A 13 4.951 4.954 7.366 1.00 0.00 H new