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 -2.251 0.854 1.575 1.00 0.00 N ATOM 104 CA VAL A 6 -3.134 2.014 1.594 1.00 0.00 C ATOM 105 C VAL A 6 -2.332 3.310 1.677 1.00 0.00 C ATOM 106 O VAL A 6 -1.354 3.400 2.421 1.00 0.00 O ATOM 107 CB VAL A 6 -4.122 1.949 2.777 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.373 1.950 4.101 1.00 0.00 C ATOM 109 CG2 VAL A 6 -5.112 3.104 2.714 1.00 0.00 C ATOM 0 HA VAL A 6 -3.700 2.001 0.662 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.683 1.017 2.705 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.087 1.904 4.923 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.712 1.085 4.146 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.783 2.862 4.184 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.800 3.040 3.557 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.571 4.049 2.758 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.674 3.051 1.782 1.00 0.00 H new ATOM 119 N CYS A 7 -2.752 4.312 0.912 1.00 0.00 N ATOM 120 CA CYS A 7 -2.070 5.600 0.903 1.00 0.00 C ATOM 121 C CYS A 7 -2.658 6.535 1.955 1.00 0.00 C ATOM 122 O CYS A 7 -3.800 6.979 1.837 1.00 0.00 O ATOM 123 CB CYS A 7 -2.165 6.243 -0.483 1.00 0.00 C ATOM 124 SG CYS A 7 -0.723 7.264 -0.934 1.00 0.00 S ATOM 0 H CYS A 7 -3.560 4.257 0.292 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.021 5.429 1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.287 5.457 -1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.061 6.862 -0.523 1.00 0.00 H new ATOM 129 N TYR A 8 -1.871 6.828 2.987 1.00 0.00 N ATOM 130 CA TYR A 8 -2.316 7.707 4.063 1.00 0.00 C ATOM 131 C TYR A 8 -1.925 9.155 3.789 1.00 0.00 C ATOM 132 O TYR A 8 -0.921 9.426 3.130 1.00 0.00 O ATOM 133 CB TYR A 8 -1.728 7.250 5.400 1.00 0.00 C ATOM 134 CG TYR A 8 -2.572 6.215 6.107 1.00 0.00 C ATOM 135 CD1 TYR A 8 -3.948 6.371 6.216 1.00 0.00 C ATOM 136 CD2 TYR A 8 -1.993 5.082 6.665 1.00 0.00 C ATOM 137 CE1 TYR A 8 -4.723 5.427 6.862 1.00 0.00 C ATOM 138 CE2 TYR A 8 -2.763 4.133 7.311 1.00 0.00 C ATOM 139 CZ TYR A 8 -4.126 4.310 7.407 1.00 0.00 C ATOM 140 OH TYR A 8 -4.896 3.367 8.049 1.00 0.00 O ATOM 0 H TYR A 8 -0.923 6.470 3.100 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.403 7.651 4.113 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -0.732 6.840 5.229 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.609 8.116 6.051 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.419 7.244 5.789 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -0.925 4.941 6.593 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.792 5.563 6.940 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.298 3.257 7.739 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.322 2.642 8.374 1.00 0.00 H new ATOM 150 N ARG A 9 -2.729 10.083 4.302 1.00 0.00 N ATOM 151 CA ARG A 9 -2.485 11.513 4.119 1.00 0.00 C ATOM 152 C ARG A 9 -1.021 11.869 4.372 1.00 0.00 C ATOM 153 O ARG A 9 -0.471 12.761 3.726 1.00 0.00 O ATOM 154 CB ARG A 9 -3.385 12.326 5.051 1.00 0.00 C ATOM 155 CG ARG A 9 -3.450 11.778 6.466 1.00 0.00 C ATOM 156 CD ARG A 9 -3.516 12.895 7.494 1.00 0.00 C ATOM 157 NE ARG A 9 -2.192 13.423 7.816 1.00 0.00 N ATOM 158 CZ ARG A 9 -1.356 12.852 8.681 1.00 0.00 C ATOM 159 NH1 ARG A 9 -1.699 11.735 9.310 1.00 0.00 N ATOM 160 NH2 ARG A 9 -0.171 13.399 8.916 1.00 0.00 N ATOM 0 H ARG A 9 -3.561 9.869 4.852 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.719 11.759 3.083 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.024 13.354 5.085 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.392 12.355 4.635 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.325 11.136 6.569 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.575 11.157 6.657 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.145 13.700 7.114 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.989 12.523 8.403 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.891 14.279 7.351 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.608 11.308 9.132 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.053 11.303 9.971 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.099 14.256 8.434 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.470 12.962 9.578 1.00 0.00 H new ATOM 174 N GLY A 10 -0.396 11.168 5.312 1.00 0.00 N ATOM 175 CA GLY A 10 0.994 11.431 5.626 1.00 0.00 C ATOM 176 C GLY A 10 1.937 10.840 4.598 1.00 0.00 C ATOM 177 O GLY A 10 2.833 11.523 4.101 1.00 0.00 O ATOM 0 H GLY A 10 -0.827 10.424 5.861 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.153 12.508 5.686 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.227 11.020 6.608 1.00 0.00 H new ATOM 181 N ILE A 11 1.734 9.567 4.279 1.00 0.00 N ATOM 182 CA ILE A 11 2.571 8.876 3.305 1.00 0.00 C ATOM 183 C ILE A 11 1.781 7.765 2.618 1.00 0.00 C ATOM 184 O ILE A 11 0.640 7.488 2.985 1.00 0.00 O ATOM 185 CB ILE A 11 3.853 8.293 3.963 1.00 0.00 C ATOM 186 CG1 ILE A 11 3.730 6.776 4.172 1.00 0.00 C ATOM 187 CG2 ILE A 11 4.135 8.990 5.289 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.758 6.198 5.122 1.00 0.00 C ATOM 0 H ILE A 11 0.995 8.991 4.682 1.00 0.00 H new ATOM 0 HA ILE A 11 2.881 9.608 2.559 1.00 0.00 H new ATOM 0 HB ILE A 11 4.689 8.473 3.287 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.733 6.552 4.552 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.823 6.278 3.207 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.036 8.570 5.736 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.279 10.056 5.116 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.292 8.843 5.964 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.603 5.123 5.215 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.759 6.388 4.735 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.653 6.666 6.101 1.00 0.00 H new ATOM 200 N CYS A 12 2.393 7.127 1.627 1.00 0.00 N ATOM 201 CA CYS A 12 1.735 6.044 0.907 1.00 0.00 C ATOM 202 C CYS A 12 2.138 4.690 1.480 1.00 0.00 C ATOM 203 O CYS A 12 3.080 4.056 1.002 1.00 0.00 O ATOM 204 CB CYS A 12 2.066 6.111 -0.584 1.00 0.00 C ATOM 205 SG CYS A 12 0.615 5.925 -1.672 1.00 0.00 S ATOM 0 H CYS A 12 3.337 7.339 1.306 1.00 0.00 H new ATOM 0 HA CYS A 12 0.658 6.161 1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.547 7.066 -0.797 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.788 5.330 -0.821 1.00 0.00 H new ATOM 210 N TYR A 13 1.420 4.255 2.510 1.00 0.00 N ATOM 211 CA TYR A 13 1.696 2.978 3.156 1.00 0.00 C ATOM 212 C TYR A 13 1.370 1.814 2.223 1.00 0.00 C ATOM 213 O TYR A 13 0.203 1.510 1.985 1.00 0.00 O ATOM 214 CB TYR A 13 0.886 2.853 4.447 1.00 0.00 C ATOM 215 CG TYR A 13 1.624 3.345 5.671 1.00 0.00 C ATOM 216 CD1 TYR A 13 1.795 4.702 5.903 1.00 0.00 C ATOM 217 CD2 TYR A 13 2.156 2.450 6.588 1.00 0.00 C ATOM 218 CE1 TYR A 13 2.476 5.155 7.016 1.00 0.00 C ATOM 219 CE2 TYR A 13 2.839 2.894 7.704 1.00 0.00 C ATOM 220 CZ TYR A 13 2.995 4.248 7.914 1.00 0.00 C ATOM 221 OH TYR A 13 3.673 4.695 9.024 1.00 0.00 O ATOM 0 H TYR A 13 0.640 4.771 2.916 1.00 0.00 H new ATOM 0 HA TYR A 13 2.759 2.941 3.395 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.041 3.416 4.341 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.610 1.809 4.594 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.389 5.416 5.202 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.034 1.389 6.427 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.601 6.215 7.182 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.248 2.185 8.408 1.00 0.00 H new ATOM 0 HH TYR A 13 3.973 3.928 9.555 1.00 0.00 H new