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 -2.235 0.879 1.602 1.00 0.00 N ATOM 104 CA VAL A 6 -3.054 2.057 1.339 1.00 0.00 C ATOM 105 C VAL A 6 -2.283 3.341 1.637 1.00 0.00 C ATOM 106 O VAL A 6 -1.352 3.349 2.441 1.00 0.00 O ATOM 107 CB VAL A 6 -4.348 2.037 2.178 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.025 2.047 3.665 1.00 0.00 C ATOM 109 CG2 VAL A 6 -5.243 3.211 1.810 1.00 0.00 C ATOM 0 HA VAL A 6 -3.316 2.034 0.281 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.887 1.116 1.955 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.952 2.033 4.239 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.430 1.168 3.914 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.461 2.947 3.909 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.151 3.179 2.413 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.714 4.145 1.999 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.506 3.151 0.754 1.00 0.00 H new ATOM 119 N CYS A 7 -2.679 4.427 0.981 1.00 0.00 N ATOM 120 CA CYS A 7 -2.028 5.717 1.176 1.00 0.00 C ATOM 121 C CYS A 7 -3.008 6.736 1.746 1.00 0.00 C ATOM 122 O CYS A 7 -4.157 6.814 1.313 1.00 0.00 O ATOM 123 CB CYS A 7 -1.457 6.228 -0.147 1.00 0.00 C ATOM 124 SG CYS A 7 -0.191 5.141 -0.880 1.00 0.00 S ATOM 0 H CYS A 7 -3.447 4.439 0.310 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.213 5.583 1.887 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.273 6.350 -0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.024 7.215 0.014 1.00 0.00 H new ATOM 129 N TYR A 8 -2.549 7.517 2.721 1.00 0.00 N ATOM 130 CA TYR A 8 -3.395 8.527 3.343 1.00 0.00 C ATOM 131 C TYR A 8 -2.555 9.604 4.040 1.00 0.00 C ATOM 132 O TYR A 8 -2.017 10.488 3.380 1.00 0.00 O ATOM 133 CB TYR A 8 -4.373 7.868 4.322 1.00 0.00 C ATOM 134 CG TYR A 8 -5.594 7.277 3.652 1.00 0.00 C ATOM 135 CD1 TYR A 8 -6.409 8.058 2.841 1.00 0.00 C ATOM 136 CD2 TYR A 8 -5.932 5.941 3.829 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.526 7.525 2.227 1.00 0.00 C ATOM 138 CE2 TYR A 8 -7.047 5.400 3.216 1.00 0.00 C ATOM 139 CZ TYR A 8 -7.840 6.196 2.416 1.00 0.00 C ATOM 140 OH TYR A 8 -8.950 5.661 1.804 1.00 0.00 O ATOM 0 H TYR A 8 -1.601 7.469 3.094 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.971 9.021 2.561 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.852 7.082 4.869 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.694 8.608 5.056 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.165 9.099 2.688 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.314 5.315 4.455 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.150 8.146 1.602 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.296 4.359 3.363 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.028 4.713 2.039 1.00 0.00 H new ATOM 150 N ARG A 9 -2.466 9.530 5.372 1.00 0.00 N ATOM 151 CA ARG A 9 -1.709 10.508 6.168 1.00 0.00 C ATOM 152 C ARG A 9 -0.392 10.911 5.498 1.00 0.00 C ATOM 153 O ARG A 9 0.667 10.394 5.838 1.00 0.00 O ATOM 154 CB ARG A 9 -1.424 9.991 7.595 1.00 0.00 C ATOM 155 CG ARG A 9 -1.812 8.537 7.856 1.00 0.00 C ATOM 156 CD ARG A 9 -0.742 7.574 7.367 1.00 0.00 C ATOM 157 NE ARG A 9 -1.160 6.846 6.169 1.00 0.00 N ATOM 158 CZ ARG A 9 -0.747 5.618 5.858 1.00 0.00 C ATOM 159 NH1 ARG A 9 0.091 4.966 6.655 1.00 0.00 N ATOM 160 NH2 ARG A 9 -1.177 5.039 4.745 1.00 0.00 N ATOM 0 H ARG A 9 -2.911 8.799 5.927 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.344 11.391 6.233 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.360 10.107 7.799 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.956 10.624 8.305 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.974 8.389 8.924 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.756 8.317 7.357 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.172 8.127 7.153 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.506 6.863 8.159 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.809 7.308 5.531 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.424 5.405 7.513 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.402 4.026 6.409 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.822 5.534 4.129 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.862 4.099 4.505 1.00 0.00 H new ATOM 174 N GLY A 10 -0.487 11.855 4.560 1.00 0.00 N ATOM 175 CA GLY A 10 0.668 12.368 3.832 1.00 0.00 C ATOM 176 C GLY A 10 1.760 11.346 3.594 1.00 0.00 C ATOM 177 O GLY A 10 2.941 11.693 3.583 1.00 0.00 O ATOM 0 H GLY A 10 -1.371 12.284 4.285 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.333 12.755 2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.087 13.208 4.385 1.00 0.00 H new ATOM 181 N ILE A 11 1.382 10.084 3.413 1.00 0.00 N ATOM 182 CA ILE A 11 2.370 9.034 3.189 1.00 0.00 C ATOM 183 C ILE A 11 1.781 7.850 2.426 1.00 0.00 C ATOM 184 O ILE A 11 0.574 7.781 2.191 1.00 0.00 O ATOM 185 CB ILE A 11 2.965 8.536 4.525 1.00 0.00 C ATOM 186 CG1 ILE A 11 1.951 7.670 5.281 1.00 0.00 C ATOM 187 CG2 ILE A 11 3.400 9.714 5.384 1.00 0.00 C ATOM 188 CD1 ILE A 11 2.439 7.217 6.641 1.00 0.00 C ATOM 0 H ILE A 11 0.413 9.766 3.417 1.00 0.00 H new ATOM 0 HA ILE A 11 3.161 9.476 2.584 1.00 0.00 H new ATOM 0 HB ILE A 11 3.840 7.925 4.303 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.026 8.232 5.405 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.713 6.793 4.679 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.817 9.346 6.322 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.156 10.292 4.853 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.539 10.349 5.594 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.671 6.609 7.119 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.348 6.627 6.523 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.650 8.089 7.261 1.00 0.00 H new ATOM 200 N CYS A 12 2.651 6.916 2.052 1.00 0.00 N ATOM 201 CA CYS A 12 2.239 5.723 1.323 1.00 0.00 C ATOM 202 C CYS A 12 2.843 4.475 1.962 1.00 0.00 C ATOM 203 O CYS A 12 4.037 4.212 1.822 1.00 0.00 O ATOM 204 CB CYS A 12 2.670 5.821 -0.142 1.00 0.00 C ATOM 205 SG CYS A 12 1.357 6.395 -1.267 1.00 0.00 S ATOM 0 H CYS A 12 3.652 6.964 2.244 1.00 0.00 H new ATOM 0 HA CYS A 12 1.152 5.649 1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.519 6.501 -0.215 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.016 4.842 -0.474 1.00 0.00 H new ATOM 210 N TYR A 13 2.013 3.713 2.666 1.00 0.00 N ATOM 211 CA TYR A 13 2.474 2.500 3.329 1.00 0.00 C ATOM 212 C TYR A 13 1.347 1.476 3.435 1.00 0.00 C ATOM 213 O TYR A 13 0.301 1.629 2.806 1.00 0.00 O ATOM 214 CB TYR A 13 3.022 2.841 4.717 1.00 0.00 C ATOM 215 CG TYR A 13 4.328 3.601 4.675 1.00 0.00 C ATOM 216 CD1 TYR A 13 5.512 2.963 4.332 1.00 0.00 C ATOM 217 CD2 TYR A 13 4.377 4.957 4.976 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.709 3.651 4.290 1.00 0.00 C ATOM 219 CE2 TYR A 13 5.570 5.653 4.936 1.00 0.00 C ATOM 220 CZ TYR A 13 6.733 4.996 4.593 1.00 0.00 C ATOM 221 OH TYR A 13 7.922 5.685 4.555 1.00 0.00 O ATOM 0 H TYR A 13 1.021 3.913 2.792 1.00 0.00 H new ATOM 0 HA TYR A 13 3.272 2.060 2.732 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.283 3.433 5.256 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.164 1.919 5.280 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.497 1.910 4.094 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.468 5.475 5.245 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.621 3.138 4.021 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.592 6.707 5.172 1.00 0.00 H new ATOM 0 HH TYR A 13 7.765 6.622 4.794 1.00 0.00 H new