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 -1.921 0.995 1.514 1.00 0.00 N ATOM 104 CA VAL A 6 -2.866 2.056 1.844 1.00 0.00 C ATOM 105 C VAL A 6 -2.175 3.415 1.921 1.00 0.00 C ATOM 106 O VAL A 6 -0.961 3.497 2.106 1.00 0.00 O ATOM 107 CB VAL A 6 -3.578 1.775 3.183 1.00 0.00 C ATOM 108 CG1 VAL A 6 -2.580 1.754 4.331 1.00 0.00 C ATOM 109 CG2 VAL A 6 -4.671 2.803 3.434 1.00 0.00 C ATOM 0 HA VAL A 6 -3.605 2.078 1.043 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.043 0.791 3.123 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.104 1.554 5.265 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.840 0.973 4.156 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.079 2.720 4.395 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.162 2.588 4.383 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.232 3.800 3.470 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.404 2.759 2.628 1.00 0.00 H new ATOM 119 N CYS A 7 -2.960 4.478 1.779 1.00 0.00 N ATOM 120 CA CYS A 7 -2.431 5.837 1.837 1.00 0.00 C ATOM 121 C CYS A 7 -3.060 6.612 2.990 1.00 0.00 C ATOM 122 O CYS A 7 -4.280 6.627 3.146 1.00 0.00 O ATOM 123 CB CYS A 7 -2.693 6.565 0.516 1.00 0.00 C ATOM 124 SG CYS A 7 -1.559 6.095 -0.831 1.00 0.00 S ATOM 0 H CYS A 7 -3.967 4.425 1.623 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.355 5.777 2.004 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.717 6.365 0.201 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.615 7.639 0.684 1.00 0.00 H new ATOM 129 N TYR A 8 -2.218 7.251 3.798 1.00 0.00 N ATOM 130 CA TYR A 8 -2.700 8.023 4.937 1.00 0.00 C ATOM 131 C TYR A 8 -2.012 9.384 5.008 1.00 0.00 C ATOM 132 O TYR A 8 -0.784 9.472 5.026 1.00 0.00 O ATOM 133 CB TYR A 8 -2.468 7.251 6.237 1.00 0.00 C ATOM 134 CG TYR A 8 -3.492 6.165 6.485 1.00 0.00 C ATOM 135 CD1 TYR A 8 -4.847 6.402 6.290 1.00 0.00 C ATOM 136 CD2 TYR A 8 -3.102 4.902 6.913 1.00 0.00 C ATOM 137 CE1 TYR A 8 -5.783 5.412 6.516 1.00 0.00 C ATOM 138 CE2 TYR A 8 -4.033 3.907 7.139 1.00 0.00 C ATOM 139 CZ TYR A 8 -5.372 4.166 6.939 1.00 0.00 C ATOM 140 OH TYR A 8 -6.303 3.177 7.165 1.00 0.00 O ATOM 0 H TYR A 8 -1.204 7.249 3.685 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.770 8.187 4.805 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.474 6.804 6.212 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.482 7.950 7.073 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.174 7.376 5.956 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.054 4.695 7.072 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.833 5.613 6.362 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.713 2.930 7.471 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.848 2.360 7.457 1.00 0.00 H new ATOM 150 N ARG A 9 -2.817 10.443 5.050 1.00 0.00 N ATOM 151 CA ARG A 9 -2.296 11.803 5.120 1.00 0.00 C ATOM 152 C ARG A 9 -1.436 12.125 3.899 1.00 0.00 C ATOM 153 O ARG A 9 -1.915 12.716 2.931 1.00 0.00 O ATOM 154 CB ARG A 9 -1.487 11.995 6.406 1.00 0.00 C ATOM 155 CG ARG A 9 -2.212 12.808 7.465 1.00 0.00 C ATOM 156 CD ARG A 9 -3.138 11.939 8.301 1.00 0.00 C ATOM 157 NE ARG A 9 -3.076 12.282 9.719 1.00 0.00 N ATOM 158 CZ ARG A 9 -2.107 11.879 10.538 1.00 0.00 C ATOM 159 NH1 ARG A 9 -1.118 11.119 10.085 1.00 0.00 N ATOM 160 NH2 ARG A 9 -2.127 12.238 11.815 1.00 0.00 N ATOM 0 H ARG A 9 -3.835 10.383 5.037 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.142 12.491 5.129 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.238 11.017 6.818 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.546 12.488 6.163 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.483 13.293 8.114 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.789 13.599 6.986 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.162 12.053 7.945 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.869 10.891 8.169 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.819 12.865 10.105 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.097 10.840 9.104 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.379 10.814 10.718 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.885 12.822 12.169 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.385 11.930 12.443 1.00 0.00 H new ATOM 174 N GLY A 10 -0.167 11.732 3.950 1.00 0.00 N ATOM 175 CA GLY A 10 0.734 11.992 2.841 1.00 0.00 C ATOM 176 C GLY A 10 1.545 10.773 2.442 1.00 0.00 C ATOM 177 O GLY A 10 1.894 10.608 1.272 1.00 0.00 O ATOM 0 H GLY A 10 0.253 11.239 4.738 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.156 12.335 1.983 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.412 12.801 3.112 1.00 0.00 H new ATOM 181 N ILE A 11 1.849 9.917 3.415 1.00 0.00 N ATOM 182 CA ILE A 11 2.627 8.711 3.154 1.00 0.00 C ATOM 183 C ILE A 11 1.718 7.500 2.975 1.00 0.00 C ATOM 184 O ILE A 11 0.616 7.452 3.520 1.00 0.00 O ATOM 185 CB ILE A 11 3.628 8.432 4.294 1.00 0.00 C ATOM 186 CG1 ILE A 11 4.512 7.232 3.951 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.890 8.197 5.605 1.00 0.00 C ATOM 188 CD1 ILE A 11 5.338 7.429 2.699 1.00 0.00 C ATOM 0 H ILE A 11 1.569 10.037 4.388 1.00 0.00 H new ATOM 0 HA ILE A 11 3.181 8.882 2.231 1.00 0.00 H new ATOM 0 HB ILE A 11 4.269 9.306 4.412 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.179 7.031 4.789 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.883 6.351 3.826 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.611 8.002 6.399 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.304 9.081 5.856 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.225 7.340 5.500 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.940 6.539 2.517 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.676 7.600 1.850 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.993 8.290 2.827 1.00 0.00 H new ATOM 200 N CYS A 12 2.188 6.520 2.209 1.00 0.00 N ATOM 201 CA CYS A 12 1.419 5.308 1.957 1.00 0.00 C ATOM 202 C CYS A 12 2.209 4.068 2.362 1.00 0.00 C ATOM 203 O CYS A 12 3.305 3.826 1.857 1.00 0.00 O ATOM 204 CB CYS A 12 1.033 5.221 0.480 1.00 0.00 C ATOM 205 SG CYS A 12 0.255 6.731 -0.178 1.00 0.00 S ATOM 0 H CYS A 12 3.099 6.543 1.752 1.00 0.00 H new ATOM 0 HA CYS A 12 0.512 5.352 2.560 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.926 5.001 -0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.348 4.384 0.344 1.00 0.00 H new ATOM 210 N TYR A 13 1.643 3.284 3.275 1.00 0.00 N ATOM 211 CA TYR A 13 2.295 2.067 3.747 1.00 0.00 C ATOM 212 C TYR A 13 1.543 0.830 3.266 1.00 0.00 C ATOM 213 O TYR A 13 0.452 0.933 2.705 1.00 0.00 O ATOM 214 CB TYR A 13 2.380 2.069 5.275 1.00 0.00 C ATOM 215 CG TYR A 13 3.735 2.479 5.806 1.00 0.00 C ATOM 216 CD1 TYR A 13 4.308 3.691 5.439 1.00 0.00 C ATOM 217 CD2 TYR A 13 4.441 1.657 6.675 1.00 0.00 C ATOM 218 CE1 TYR A 13 5.546 4.070 5.922 1.00 0.00 C ATOM 219 CE2 TYR A 13 5.679 2.029 7.162 1.00 0.00 C ATOM 220 CZ TYR A 13 6.228 3.236 6.783 1.00 0.00 C ATOM 221 OH TYR A 13 7.461 3.611 7.266 1.00 0.00 O ATOM 0 H TYR A 13 0.736 3.469 3.702 1.00 0.00 H new ATOM 0 HA TYR A 13 3.304 2.039 3.336 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.624 2.746 5.672 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.141 1.072 5.645 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.777 4.347 4.765 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.015 0.711 6.975 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.977 5.015 5.627 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.215 1.377 7.837 1.00 0.00 H new ATOM 0 HH TYR A 13 7.806 2.912 7.861 1.00 0.00 H new