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 -1.914 0.966 1.463 1.00 0.00 N ATOM 104 CA VAL A 6 -2.816 1.802 0.663 1.00 0.00 C ATOM 105 C VAL A 6 -2.223 3.197 0.435 1.00 0.00 C ATOM 106 O VAL A 6 -1.264 3.344 -0.324 1.00 0.00 O ATOM 107 CB VAL A 6 -4.233 1.911 1.282 1.00 0.00 C ATOM 108 CG1 VAL A 6 -5.157 2.707 0.373 1.00 0.00 C ATOM 109 CG2 VAL A 6 -4.801 0.525 1.551 1.00 0.00 C ATOM 0 HA VAL A 6 -2.922 1.305 -0.301 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.156 2.441 2.231 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.146 2.771 0.826 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.755 3.711 0.235 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.233 2.210 -0.594 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.796 0.618 1.986 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.864 -0.030 0.615 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.150 -0.007 2.245 1.00 0.00 H new ATOM 119 N CYS A 7 -2.784 4.218 1.080 1.00 0.00 N ATOM 120 CA CYS A 7 -2.292 5.580 0.921 1.00 0.00 C ATOM 121 C CYS A 7 -3.043 6.535 1.843 1.00 0.00 C ATOM 122 O CYS A 7 -4.244 6.755 1.679 1.00 0.00 O ATOM 123 CB CYS A 7 -2.443 6.033 -0.533 1.00 0.00 C ATOM 124 SG CYS A 7 -0.895 5.988 -1.492 1.00 0.00 S ATOM 0 H CYS A 7 -3.577 4.126 1.715 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.236 5.594 1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.181 5.399 -1.025 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.836 7.049 -0.546 1.00 0.00 H new ATOM 129 N TYR A 8 -2.332 7.097 2.812 1.00 0.00 N ATOM 130 CA TYR A 8 -2.933 8.026 3.759 1.00 0.00 C ATOM 131 C TYR A 8 -2.317 9.415 3.627 1.00 0.00 C ATOM 132 O TYR A 8 -1.232 9.573 3.067 1.00 0.00 O ATOM 133 CB TYR A 8 -2.764 7.511 5.189 1.00 0.00 C ATOM 134 CG TYR A 8 -3.135 6.054 5.357 1.00 0.00 C ATOM 135 CD1 TYR A 8 -4.100 5.461 4.553 1.00 0.00 C ATOM 136 CD2 TYR A 8 -2.517 5.274 6.323 1.00 0.00 C ATOM 137 CE1 TYR A 8 -4.438 4.132 4.708 1.00 0.00 C ATOM 138 CE2 TYR A 8 -2.850 3.942 6.486 1.00 0.00 C ATOM 139 CZ TYR A 8 -3.810 3.375 5.675 1.00 0.00 C ATOM 140 OH TYR A 8 -4.145 2.051 5.833 1.00 0.00 O ATOM 0 H TYR A 8 -1.338 6.925 2.963 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.996 8.099 3.532 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.728 7.651 5.496 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.379 8.113 5.858 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.594 6.050 3.794 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.763 5.714 6.959 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.191 3.687 4.075 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.361 3.349 7.244 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.610 1.662 6.556 1.00 0.00 H new ATOM 150 N ARG A 9 -3.016 10.419 4.146 1.00 0.00 N ATOM 151 CA ARG A 9 -2.538 11.796 4.083 1.00 0.00 C ATOM 152 C ARG A 9 -1.329 11.998 4.994 1.00 0.00 C ATOM 153 O ARG A 9 -1.389 12.746 5.970 1.00 0.00 O ATOM 154 CB ARG A 9 -3.659 12.767 4.469 1.00 0.00 C ATOM 155 CG ARG A 9 -4.193 12.565 5.882 1.00 0.00 C ATOM 156 CD ARG A 9 -5.468 11.728 5.904 1.00 0.00 C ATOM 157 NE ARG A 9 -6.332 11.989 4.755 1.00 0.00 N ATOM 158 CZ ARG A 9 -7.007 13.122 4.575 1.00 0.00 C ATOM 159 NH1 ARG A 9 -6.923 14.103 5.465 1.00 0.00 N ATOM 160 NH2 ARG A 9 -7.770 13.274 3.500 1.00 0.00 N ATOM 0 H ARG A 9 -3.915 10.305 4.615 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.230 12.001 3.058 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.290 13.788 4.373 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.481 12.657 3.762 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.431 12.078 6.490 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.390 13.536 6.336 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.204 10.671 5.922 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.018 11.935 6.822 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.423 11.259 4.048 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.338 13.991 6.293 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.443 14.969 5.321 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.839 12.523 2.813 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.288 14.142 3.361 1.00 0.00 H new ATOM 174 N GLY A 10 -0.230 11.325 4.664 1.00 0.00 N ATOM 175 CA GLY A 10 0.980 11.441 5.457 1.00 0.00 C ATOM 176 C GLY A 10 2.007 10.388 5.086 1.00 0.00 C ATOM 177 O GLY A 10 3.211 10.611 5.212 1.00 0.00 O ATOM 0 H GLY A 10 -0.157 10.701 3.861 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.411 12.432 5.318 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.731 11.348 6.514 1.00 0.00 H new ATOM 181 N ILE A 11 1.526 9.237 4.627 1.00 0.00 N ATOM 182 CA ILE A 11 2.399 8.141 4.237 1.00 0.00 C ATOM 183 C ILE A 11 1.659 7.174 3.312 1.00 0.00 C ATOM 184 O ILE A 11 0.498 6.840 3.554 1.00 0.00 O ATOM 185 CB ILE A 11 2.924 7.385 5.479 1.00 0.00 C ATOM 186 CG1 ILE A 11 4.139 6.526 5.115 1.00 0.00 C ATOM 187 CG2 ILE A 11 1.820 6.539 6.099 1.00 0.00 C ATOM 188 CD1 ILE A 11 3.814 5.355 4.214 1.00 0.00 C ATOM 0 H ILE A 11 0.531 9.041 4.517 1.00 0.00 H new ATOM 0 HA ILE A 11 3.251 8.562 3.703 1.00 0.00 H new ATOM 0 HB ILE A 11 3.241 8.118 6.220 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.882 7.154 4.624 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.594 6.151 6.032 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.210 6.015 6.972 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.994 7.183 6.401 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.465 5.812 5.368 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.725 4.796 4.001 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.095 4.703 4.710 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.387 5.722 3.280 1.00 0.00 H new ATOM 200 N CYS A 12 2.330 6.734 2.254 1.00 0.00 N ATOM 201 CA CYS A 12 1.722 5.813 1.300 1.00 0.00 C ATOM 202 C CYS A 12 2.419 4.460 1.321 1.00 0.00 C ATOM 203 O CYS A 12 3.646 4.379 1.403 1.00 0.00 O ATOM 204 CB CYS A 12 1.772 6.403 -0.111 1.00 0.00 C ATOM 205 SG CYS A 12 0.288 7.356 -0.571 1.00 0.00 S ATOM 0 H CYS A 12 3.291 6.998 2.035 1.00 0.00 H new ATOM 0 HA CYS A 12 0.682 5.666 1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.646 7.050 -0.192 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.907 5.593 -0.828 1.00 0.00 H new ATOM 210 N TYR A 13 1.628 3.396 1.248 1.00 0.00 N ATOM 211 CA TYR A 13 2.163 2.042 1.258 1.00 0.00 C ATOM 212 C TYR A 13 1.570 1.214 0.120 1.00 0.00 C ATOM 213 O TYR A 13 0.552 1.584 -0.464 1.00 0.00 O ATOM 214 CB TYR A 13 1.874 1.372 2.600 1.00 0.00 C ATOM 215 CG TYR A 13 3.052 1.374 3.550 1.00 0.00 C ATOM 216 CD1 TYR A 13 4.128 0.518 3.355 1.00 0.00 C ATOM 217 CD2 TYR A 13 3.083 2.231 4.643 1.00 0.00 C ATOM 218 CE1 TYR A 13 5.204 0.515 4.224 1.00 0.00 C ATOM 219 CE2 TYR A 13 4.155 2.234 5.515 1.00 0.00 C ATOM 220 CZ TYR A 13 5.213 1.376 5.303 1.00 0.00 C ATOM 221 OH TYR A 13 6.282 1.376 6.169 1.00 0.00 O ATOM 0 H TYR A 13 0.611 3.446 1.181 1.00 0.00 H new ATOM 0 HA TYR A 13 3.242 2.100 1.114 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.035 1.880 3.076 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.564 0.342 2.422 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.125 -0.156 2.511 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.257 2.905 4.814 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.033 -0.157 4.059 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.164 2.906 6.360 1.00 0.00 H new ATOM 0 HH TYR A 13 6.132 2.041 6.873 1.00 0.00 H new