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 -2.365 0.779 1.169 1.00 0.00 N ATOM 104 CA VAL A 6 -3.195 1.965 1.380 1.00 0.00 C ATOM 105 C VAL A 6 -2.353 3.145 1.854 1.00 0.00 C ATOM 106 O VAL A 6 -1.316 2.962 2.494 1.00 0.00 O ATOM 107 CB VAL A 6 -4.321 1.708 2.405 1.00 0.00 C ATOM 108 CG1 VAL A 6 -5.354 2.824 2.353 1.00 0.00 C ATOM 109 CG2 VAL A 6 -4.973 0.356 2.158 1.00 0.00 C ATOM 0 HA VAL A 6 -3.648 2.201 0.417 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.882 1.695 3.403 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.140 2.626 3.082 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.874 3.775 2.585 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.789 2.871 1.355 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.764 0.194 2.891 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.398 0.335 1.155 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.225 -0.431 2.252 1.00 0.00 H new ATOM 119 N CYS A 7 -2.802 4.355 1.535 1.00 0.00 N ATOM 120 CA CYS A 7 -2.083 5.563 1.927 1.00 0.00 C ATOM 121 C CYS A 7 -2.950 6.452 2.815 1.00 0.00 C ATOM 122 O CYS A 7 -4.178 6.397 2.758 1.00 0.00 O ATOM 123 CB CYS A 7 -1.632 6.343 0.686 1.00 0.00 C ATOM 124 SG CYS A 7 -0.900 7.974 1.051 1.00 0.00 S ATOM 0 H CYS A 7 -3.658 4.525 1.007 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.204 5.261 2.496 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.903 5.744 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.489 6.481 0.027 1.00 0.00 H new ATOM 129 N TYR A 8 -2.296 7.271 3.629 1.00 0.00 N ATOM 130 CA TYR A 8 -2.995 8.180 4.527 1.00 0.00 C ATOM 131 C TYR A 8 -2.407 9.589 4.433 1.00 0.00 C ATOM 132 O TYR A 8 -1.923 10.140 5.420 1.00 0.00 O ATOM 133 CB TYR A 8 -2.922 7.665 5.968 1.00 0.00 C ATOM 134 CG TYR A 8 -4.198 7.000 6.434 1.00 0.00 C ATOM 135 CD1 TYR A 8 -5.318 7.756 6.760 1.00 0.00 C ATOM 136 CD2 TYR A 8 -4.284 5.619 6.546 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.487 7.152 7.185 1.00 0.00 C ATOM 138 CE2 TYR A 8 -5.449 5.007 6.970 1.00 0.00 C ATOM 139 CZ TYR A 8 -6.547 5.779 7.288 1.00 0.00 C ATOM 140 OH TYR A 8 -7.708 5.173 7.711 1.00 0.00 O ATOM 0 H TYR A 8 -1.279 7.324 3.685 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.042 8.225 4.226 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.100 6.954 6.051 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.692 8.498 6.632 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.274 8.832 6.680 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.426 5.012 6.298 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.349 7.753 7.435 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.499 3.931 7.052 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.583 4.201 7.727 1.00 0.00 H new ATOM 150 N ARG A 9 -2.464 10.159 3.232 1.00 0.00 N ATOM 151 CA ARG A 9 -1.954 11.506 2.985 1.00 0.00 C ATOM 152 C ARG A 9 -0.493 11.654 3.416 1.00 0.00 C ATOM 153 O ARG A 9 0.415 11.596 2.588 1.00 0.00 O ATOM 154 CB ARG A 9 -2.823 12.542 3.706 1.00 0.00 C ATOM 155 CG ARG A 9 -3.600 13.447 2.763 1.00 0.00 C ATOM 156 CD ARG A 9 -2.685 14.436 2.060 1.00 0.00 C ATOM 157 NE ARG A 9 -1.752 15.075 2.985 1.00 0.00 N ATOM 158 CZ ARG A 9 -2.082 16.083 3.791 1.00 0.00 C ATOM 159 NH1 ARG A 9 -3.316 16.570 3.785 1.00 0.00 N ATOM 160 NH2 ARG A 9 -1.173 16.604 4.603 1.00 0.00 N ATOM 0 H ARG A 9 -2.861 9.706 2.409 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.999 11.680 1.910 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.525 12.024 4.359 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.188 13.156 4.344 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.120 12.841 2.022 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.362 13.989 3.323 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.125 13.920 1.280 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.287 15.200 1.568 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.793 14.729 3.015 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.018 16.173 3.161 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.563 17.342 4.404 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.223 16.233 4.610 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.424 17.376 5.221 1.00 0.00 H new ATOM 174 N GLY A 10 -0.279 11.862 4.712 1.00 0.00 N ATOM 175 CA GLY A 10 1.067 12.034 5.227 1.00 0.00 C ATOM 176 C GLY A 10 1.993 10.884 4.884 1.00 0.00 C ATOM 177 O GLY A 10 3.211 11.057 4.835 1.00 0.00 O ATOM 0 H GLY A 10 -1.016 11.914 5.416 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.485 12.959 4.829 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.022 12.144 6.310 1.00 0.00 H new ATOM 181 N ILE A 11 1.426 9.704 4.657 1.00 0.00 N ATOM 182 CA ILE A 11 2.226 8.534 4.332 1.00 0.00 C ATOM 183 C ILE A 11 1.457 7.549 3.456 1.00 0.00 C ATOM 184 O ILE A 11 0.270 7.312 3.666 1.00 0.00 O ATOM 185 CB ILE A 11 2.691 7.815 5.614 1.00 0.00 C ATOM 186 CG1 ILE A 11 3.641 6.670 5.268 1.00 0.00 C ATOM 187 CG2 ILE A 11 1.493 7.304 6.401 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.785 7.096 4.377 1.00 0.00 C ATOM 0 H ILE A 11 0.421 9.535 4.692 1.00 0.00 H new ATOM 0 HA ILE A 11 3.094 8.889 3.777 1.00 0.00 H new ATOM 0 HB ILE A 11 3.229 8.529 6.238 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.044 6.249 6.189 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.080 5.877 4.774 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.839 6.799 7.303 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.854 8.143 6.677 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.927 6.603 5.787 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.423 6.237 4.168 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.390 7.490 3.441 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.369 7.868 4.878 1.00 0.00 H new ATOM 200 N CYS A 12 2.149 6.970 2.478 1.00 0.00 N ATOM 201 CA CYS A 12 1.536 6.003 1.575 1.00 0.00 C ATOM 202 C CYS A 12 2.227 4.648 1.684 1.00 0.00 C ATOM 203 O CYS A 12 3.392 4.564 2.070 1.00 0.00 O ATOM 204 CB CYS A 12 1.599 6.501 0.129 1.00 0.00 C ATOM 205 SG CYS A 12 0.724 8.073 -0.165 1.00 0.00 S ATOM 0 H CYS A 12 3.135 7.155 2.292 1.00 0.00 H new ATOM 0 HA CYS A 12 0.491 5.889 1.865 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.644 6.622 -0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.178 5.737 -0.524 1.00 0.00 H new ATOM 210 N TYR A 13 1.499 3.589 1.343 1.00 0.00 N ATOM 211 CA TYR A 13 2.042 2.238 1.403 1.00 0.00 C ATOM 212 C TYR A 13 1.450 1.365 0.302 1.00 0.00 C ATOM 213 O TYR A 13 0.238 1.360 0.085 1.00 0.00 O ATOM 214 CB TYR A 13 1.763 1.616 2.772 1.00 0.00 C ATOM 215 CG TYR A 13 2.920 1.739 3.735 1.00 0.00 C ATOM 216 CD1 TYR A 13 3.203 2.947 4.359 1.00 0.00 C ATOM 217 CD2 TYR A 13 3.730 0.648 4.020 1.00 0.00 C ATOM 218 CE1 TYR A 13 4.261 3.063 5.239 1.00 0.00 C ATOM 219 CE2 TYR A 13 4.790 0.756 4.900 1.00 0.00 C ATOM 220 CZ TYR A 13 5.051 1.966 5.506 1.00 0.00 C ATOM 221 OH TYR A 13 6.107 2.079 6.383 1.00 0.00 O ATOM 0 H TYR A 13 0.532 3.641 1.023 1.00 0.00 H new ATOM 0 HA TYR A 13 3.120 2.298 1.252 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.885 2.094 3.208 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.520 0.562 2.641 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.586 3.809 4.153 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.528 -0.301 3.546 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.468 4.010 5.716 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.410 -0.103 5.112 1.00 0.00 H new ATOM 0 HH TYR A 13 6.561 1.214 6.461 1.00 0.00 H new