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= -0.907! USER MOD ----------------------------------------------------------------- ATOM 103 N VAL A 6 -2.305 0.859 2.142 1.00 0.00 N ATOM 104 CA VAL A 6 -3.166 2.048 2.095 1.00 0.00 C ATOM 105 C VAL A 6 -2.330 3.315 1.958 1.00 0.00 C ATOM 106 O VAL A 6 -1.351 3.507 2.680 1.00 0.00 O ATOM 107 CB VAL A 6 -4.087 2.181 3.330 1.00 0.00 C ATOM 108 CG1 VAL A 6 -5.044 3.352 3.158 1.00 0.00 C ATOM 109 CG2 VAL A 6 -4.856 0.890 3.570 1.00 0.00 C ATOM 0 HA VAL A 6 -3.803 1.921 1.220 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.463 2.372 4.203 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.684 3.431 4.036 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.474 4.274 3.041 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.660 3.192 2.273 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.498 1.006 4.443 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.468 0.664 2.697 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.153 0.074 3.741 1.00 0.00 H new ATOM 119 N CYS A 7 -2.722 4.176 1.023 1.00 0.00 N ATOM 120 CA CYS A 7 -2.006 5.423 0.789 1.00 0.00 C ATOM 121 C CYS A 7 -2.885 6.627 1.102 1.00 0.00 C ATOM 122 O CYS A 7 -3.785 6.970 0.335 1.00 0.00 O ATOM 123 CB CYS A 7 -1.517 5.493 -0.658 1.00 0.00 C ATOM 124 SG CYS A 7 -0.049 4.467 -0.992 1.00 0.00 S ATOM 0 H CYS A 7 -3.530 4.032 0.417 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.145 5.446 1.457 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.325 5.180 -1.320 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.287 6.530 -0.904 1.00 0.00 H new ATOM 129 N TYR A 8 -2.611 7.265 2.232 1.00 0.00 N ATOM 130 CA TYR A 8 -3.367 8.436 2.657 1.00 0.00 C ATOM 131 C TYR A 8 -2.590 9.212 3.713 1.00 0.00 C ATOM 132 O TYR A 8 -1.628 8.702 4.287 1.00 0.00 O ATOM 133 CB TYR A 8 -4.731 8.015 3.206 1.00 0.00 C ATOM 134 CG TYR A 8 -5.736 7.675 2.129 1.00 0.00 C ATOM 135 CD1 TYR A 8 -6.024 8.575 1.111 1.00 0.00 C ATOM 136 CD2 TYR A 8 -6.397 6.453 2.130 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.940 8.269 0.123 1.00 0.00 C ATOM 138 CE2 TYR A 8 -7.316 6.139 1.144 1.00 0.00 C ATOM 139 CZ TYR A 8 -7.583 7.049 0.145 1.00 0.00 C ATOM 140 OH TYR A 8 -8.497 6.740 -0.837 1.00 0.00 O ATOM 0 H TYR A 8 -1.867 6.990 2.874 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.523 9.083 1.793 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.601 7.150 3.856 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.130 8.820 3.823 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.523 9.531 1.091 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.191 5.737 2.912 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.151 8.981 -0.662 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.822 5.185 1.158 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.859 5.843 -0.677 1.00 0.00 H new ATOM 150 N ARG A 9 -3.002 10.449 3.963 1.00 0.00 N ATOM 151 CA ARG A 9 -2.331 11.288 4.949 1.00 0.00 C ATOM 152 C ARG A 9 -0.890 11.576 4.510 1.00 0.00 C ATOM 153 O ARG A 9 -0.620 11.704 3.314 1.00 0.00 O ATOM 154 CB ARG A 9 -2.361 10.610 6.324 1.00 0.00 C ATOM 155 CG ARG A 9 -3.760 10.221 6.776 1.00 0.00 C ATOM 156 CD ARG A 9 -3.810 8.788 7.281 1.00 0.00 C ATOM 157 NE ARG A 9 -4.611 7.931 6.413 1.00 0.00 N ATOM 158 CZ ARG A 9 -5.935 7.804 6.506 1.00 0.00 C ATOM 159 NH1 ARG A 9 -6.612 8.489 7.421 1.00 0.00 N ATOM 160 NH2 ARG A 9 -6.584 6.996 5.678 1.00 0.00 N ATOM 0 H ARG A 9 -3.795 10.892 3.499 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.858 12.239 5.024 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.736 9.718 6.294 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.923 11.282 7.062 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.088 10.897 7.566 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.456 10.339 5.946 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.797 8.391 7.348 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.225 8.773 8.289 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.128 7.396 5.691 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.119 9.116 8.057 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.625 8.388 7.488 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.070 6.472 4.970 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.597 6.899 5.749 1.00 0.00 H new ATOM 174 N GLY A 10 0.033 11.686 5.466 1.00 0.00 N ATOM 175 CA GLY A 10 1.418 11.964 5.129 1.00 0.00 C ATOM 176 C GLY A 10 2.243 10.707 4.915 1.00 0.00 C ATOM 177 O GLY A 10 3.471 10.743 5.003 1.00 0.00 O ATOM 0 H GLY A 10 -0.155 11.588 6.464 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.451 12.571 4.224 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.868 12.555 5.926 1.00 0.00 H new ATOM 181 N ILE A 11 1.574 9.592 4.631 1.00 0.00 N ATOM 182 CA ILE A 11 2.260 8.327 4.403 1.00 0.00 C ATOM 183 C ILE A 11 1.511 7.473 3.380 1.00 0.00 C ATOM 184 O ILE A 11 0.284 7.381 3.415 1.00 0.00 O ATOM 185 CB ILE A 11 2.427 7.534 5.718 1.00 0.00 C ATOM 186 CG1 ILE A 11 3.460 6.423 5.538 1.00 0.00 C ATOM 187 CG2 ILE A 11 1.096 6.959 6.182 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.799 6.927 5.049 1.00 0.00 C ATOM 0 H ILE A 11 0.558 9.541 4.554 1.00 0.00 H new ATOM 0 HA ILE A 11 3.249 8.563 4.010 1.00 0.00 H new ATOM 0 HB ILE A 11 2.782 8.219 6.488 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.598 5.907 6.488 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.075 5.689 4.830 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.242 6.406 7.110 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.388 7.771 6.351 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.703 6.289 5.418 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.487 6.088 4.942 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.673 7.418 4.084 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.204 7.639 5.768 1.00 0.00 H new ATOM 200 N CYS A 12 2.255 6.860 2.464 1.00 0.00 N ATOM 201 CA CYS A 12 1.652 6.026 1.429 1.00 0.00 C ATOM 202 C CYS A 12 2.460 4.748 1.213 1.00 0.00 C ATOM 203 O CYS A 12 3.675 4.792 1.017 1.00 0.00 O ATOM 204 CB CYS A 12 1.533 6.823 0.122 1.00 0.00 C ATOM 205 SG CYS A 12 1.411 5.818 -1.399 1.00 0.00 S ATOM 0 H CYS A 12 3.272 6.924 2.417 1.00 0.00 H new ATOM 0 HA CYS A 12 0.654 5.733 1.756 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.653 7.464 0.186 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.399 7.479 0.036 1.00 0.00 H new ATOM 210 N TYR A 13 1.770 3.612 1.245 1.00 0.00 N ATOM 211 CA TYR A 13 2.409 2.316 1.047 1.00 0.00 C ATOM 212 C TYR A 13 1.460 1.343 0.357 1.00 0.00 C ATOM 213 O TYR A 13 0.236 1.479 0.450 1.00 0.00 O ATOM 214 CB TYR A 13 2.866 1.741 2.388 1.00 0.00 C ATOM 215 CG TYR A 13 3.989 2.521 3.030 1.00 0.00 C ATOM 216 CD1 TYR A 13 5.219 2.656 2.397 1.00 0.00 C ATOM 217 CD2 TYR A 13 3.818 3.124 4.271 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.247 3.369 2.984 1.00 0.00 C ATOM 219 CE2 TYR A 13 4.842 3.838 4.862 1.00 0.00 C ATOM 220 CZ TYR A 13 6.054 3.957 4.216 1.00 0.00 C ATOM 221 OH TYR A 13 7.076 4.667 4.803 1.00 0.00 O ATOM 0 H TYR A 13 0.764 3.563 1.407 1.00 0.00 H new ATOM 0 HA TYR A 13 3.280 2.460 0.407 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.017 1.715 3.071 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.189 0.710 2.241 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.374 2.197 1.432 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.870 3.033 4.781 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.197 3.465 2.480 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.694 4.301 5.826 1.00 0.00 H new ATOM 0 HH TYR A 13 7.641 5.063 4.107 1.00 0.00 H new