USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 102 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 7 TYR OH : rot 59:sc= -1.1 USER MOD ----------------------------------------------------------------- ATOM 65 N LEU A 5 13.566 -2.881 2.836 1.00 0.00 N ATOM 66 CA LEU A 5 12.160 -2.734 3.196 1.00 0.00 C ATOM 67 C LEU A 5 11.395 -4.011 2.878 1.00 0.00 C ATOM 68 O LEU A 5 11.780 -4.770 1.989 1.00 0.00 O ATOM 69 CB LEU A 5 11.544 -1.555 2.434 1.00 0.00 C ATOM 70 CG LEU A 5 11.401 -1.899 0.947 1.00 0.00 C ATOM 71 CD1 LEU A 5 10.856 -0.682 0.196 1.00 0.00 C ATOM 72 CD2 LEU A 5 12.769 -2.280 0.367 1.00 0.00 C ATOM 0 HA LEU A 5 12.093 -2.542 4.267 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.568 -1.312 2.854 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.170 -0.671 2.551 1.00 0.00 H new ATOM 0 HG LEU A 5 10.716 -2.739 0.837 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.753 -0.923 -0.862 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.882 -0.410 0.602 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.544 0.155 0.312 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.661 -2.523 -0.690 1.00 0.00 H new ATOM 0 HD22 LEU A 5 13.457 -1.442 0.478 1.00 0.00 H new ATOM 0 HD23 LEU A 5 13.162 -3.146 0.900 1.00 0.00 H new ATOM 84 N CYS A 6 10.312 -4.246 3.615 1.00 0.00 N ATOM 85 CA CYS A 6 9.502 -5.442 3.400 1.00 0.00 C ATOM 86 C CYS A 6 8.113 -5.078 2.897 1.00 0.00 C ATOM 87 O CYS A 6 7.329 -4.439 3.600 1.00 0.00 O ATOM 88 CB CYS A 6 9.395 -6.244 4.704 1.00 0.00 C ATOM 89 SG CYS A 6 9.990 -7.935 4.430 1.00 0.00 S ATOM 0 H CYS A 6 9.978 -3.632 4.358 1.00 0.00 H new ATOM 0 HA CYS A 6 9.990 -6.053 2.640 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.982 -5.764 5.487 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.361 -6.263 5.047 1.00 0.00 H new ATOM 94 N TYR A 7 7.818 -5.501 1.675 1.00 0.00 N ATOM 95 CA TYR A 7 6.520 -5.232 1.071 1.00 0.00 C ATOM 96 C TYR A 7 5.483 -6.216 1.596 1.00 0.00 C ATOM 97 O TYR A 7 5.792 -7.388 1.830 1.00 0.00 O ATOM 98 CB TYR A 7 6.617 -5.354 -0.448 1.00 0.00 C ATOM 99 CG TYR A 7 7.327 -4.144 -0.990 1.00 0.00 C ATOM 100 CD1 TYR A 7 6.600 -2.988 -1.293 1.00 0.00 C ATOM 101 CD2 TYR A 7 8.711 -4.176 -1.182 1.00 0.00 C ATOM 102 CE1 TYR A 7 7.259 -1.861 -1.789 1.00 0.00 C ATOM 103 CE2 TYR A 7 9.371 -3.049 -1.679 1.00 0.00 C ATOM 104 CZ TYR A 7 8.646 -1.889 -1.984 1.00 0.00 C ATOM 105 OH TYR A 7 9.297 -0.777 -2.475 1.00 0.00 O ATOM 0 H TYR A 7 8.458 -6.031 1.084 1.00 0.00 H new ATOM 0 HA TYR A 7 6.216 -4.219 1.333 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.157 -6.261 -0.719 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.621 -5.433 -0.884 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.531 -2.967 -1.144 1.00 0.00 H new ATOM 0 HD2 TYR A 7 9.269 -5.070 -0.947 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.699 -0.967 -2.022 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.440 -3.072 -1.828 1.00 0.00 H new ATOM 0 HH TYR A 7 9.146 -0.018 -1.874 1.00 0.00 H new ATOM 115 N CYS A 8 4.254 -5.739 1.779 1.00 0.00 N ATOM 116 CA CYS A 8 3.175 -6.589 2.278 1.00 0.00 C ATOM 117 C CYS A 8 2.003 -6.597 1.304 1.00 0.00 C ATOM 118 O CYS A 8 1.334 -5.584 1.108 1.00 0.00 O ATOM 119 CB CYS A 8 2.706 -6.090 3.648 1.00 0.00 C ATOM 120 SG CYS A 8 3.796 -6.751 4.934 1.00 0.00 S ATOM 0 H CYS A 8 3.981 -4.774 1.591 1.00 0.00 H new ATOM 0 HA CYS A 8 3.555 -7.606 2.375 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.715 -5.000 3.673 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.678 -6.405 3.830 1.00 0.00 H new ATOM 125 N ARG A 9 1.764 -7.758 0.695 1.00 0.00 N ATOM 126 CA ARG A 9 0.672 -7.908 -0.261 1.00 0.00 C ATOM 127 C ARG A 9 -0.274 -9.017 0.194 1.00 0.00 C ATOM 128 O ARG A 9 0.163 -10.119 0.527 1.00 0.00 O ATOM 129 CB ARG A 9 1.237 -8.244 -1.650 1.00 0.00 C ATOM 130 CG ARG A 9 0.348 -7.636 -2.747 1.00 0.00 C ATOM 131 CD ARG A 9 0.866 -6.241 -3.125 1.00 0.00 C ATOM 132 NE ARG A 9 1.483 -5.597 -1.971 1.00 0.00 N ATOM 133 CZ ARG A 9 2.414 -4.660 -2.123 1.00 0.00 C ATOM 134 NH1 ARG A 9 2.792 -4.300 -3.318 1.00 0.00 N ATOM 135 NH2 ARG A 9 2.951 -4.100 -1.073 1.00 0.00 N ATOM 0 H ARG A 9 2.311 -8.605 0.847 1.00 0.00 H new ATOM 0 HA ARG A 9 0.119 -6.970 -0.316 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.253 -7.859 -1.740 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.294 -9.325 -1.776 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.345 -8.282 -3.625 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.682 -7.569 -2.397 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.591 -6.323 -3.935 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.043 -5.629 -3.494 1.00 0.00 H new ATOM 0 HE ARG A 9 1.195 -5.870 -1.031 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.373 -4.737 -4.139 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.506 -3.581 -3.432 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.656 -4.381 -0.138 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.665 -3.381 -1.188 1.00 0.00 H new ATOM 149 N ARG A 10 -1.569 -8.717 0.207 1.00 0.00 N ATOM 150 CA ARG A 10 -2.568 -9.696 0.626 1.00 0.00 C ATOM 151 C ARG A 10 -2.288 -10.181 2.046 1.00 0.00 C ATOM 152 O ARG A 10 -2.380 -9.413 3.003 1.00 0.00 O ATOM 153 CB ARG A 10 -2.577 -10.886 -0.336 1.00 0.00 C ATOM 154 CG ARG A 10 -2.927 -10.403 -1.746 1.00 0.00 C ATOM 155 CD ARG A 10 -3.331 -11.596 -2.615 1.00 0.00 C ATOM 156 NE ARG A 10 -4.711 -11.984 -2.332 1.00 0.00 N ATOM 157 CZ ARG A 10 -4.999 -12.996 -1.514 1.00 0.00 C ATOM 158 NH1 ARG A 10 -4.043 -13.674 -0.941 1.00 0.00 N ATOM 159 NH2 ARG A 10 -6.246 -13.311 -1.285 1.00 0.00 N ATOM 0 H ARG A 10 -1.950 -7.811 -0.065 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.546 -9.214 0.609 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.601 -11.372 -0.339 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.302 -11.629 -0.005 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.742 -9.681 -1.701 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.072 -9.892 -2.188 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.227 -11.339 -3.669 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.663 -12.436 -2.425 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.473 -11.467 -2.771 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.068 -13.431 -1.118 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.270 -14.447 -0.316 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.996 -12.783 -1.732 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.470 -14.085 -0.660 1.00 0.00 H new ATOM 173 N ARG A 11 -1.955 -11.465 2.178 1.00 0.00 N ATOM 174 CA ARG A 11 -1.672 -12.048 3.490 1.00 0.00 C ATOM 175 C ARG A 11 -0.231 -12.558 3.556 1.00 0.00 C ATOM 176 O ARG A 11 0.077 -13.479 4.315 1.00 0.00 O ATOM 177 CB ARG A 11 -2.652 -13.206 3.761 1.00 0.00 C ATOM 178 CG ARG A 11 -3.705 -12.781 4.792 1.00 0.00 C ATOM 179 CD ARG A 11 -4.636 -11.738 4.174 1.00 0.00 C ATOM 180 NE ARG A 11 -5.416 -12.332 3.093 1.00 0.00 N ATOM 181 CZ ARG A 11 -6.551 -12.978 3.340 1.00 0.00 C ATOM 182 NH1 ARG A 11 -6.983 -13.095 4.566 1.00 0.00 N ATOM 183 NH2 ARG A 11 -7.234 -13.496 2.355 1.00 0.00 N ATOM 0 H ARG A 11 -1.875 -12.118 1.398 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.798 -11.278 4.251 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.141 -13.503 2.833 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.106 -14.076 4.126 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.279 -13.648 5.119 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.218 -12.370 5.676 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.304 -11.340 4.937 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.052 -10.900 3.793 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.085 -12.250 2.132 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.449 -12.690 5.336 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.854 -13.591 4.755 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.896 -13.405 1.397 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.105 -13.992 2.544 1.00 0.00 H new ATOM 197 N PHE A 12 0.651 -11.953 2.765 1.00 0.00 N ATOM 198 CA PHE A 12 2.054 -12.361 2.754 1.00 0.00 C ATOM 199 C PHE A 12 2.958 -11.170 2.447 1.00 0.00 C ATOM 200 O PHE A 12 2.585 -10.278 1.686 1.00 0.00 O ATOM 201 CB PHE A 12 2.274 -13.458 1.710 1.00 0.00 C ATOM 202 CG PHE A 12 2.120 -12.882 0.323 1.00 0.00 C ATOM 203 CD1 PHE A 12 3.218 -12.293 -0.316 1.00 0.00 C ATOM 204 CD2 PHE A 12 0.880 -12.939 -0.324 1.00 0.00 C ATOM 205 CE1 PHE A 12 3.075 -11.760 -1.603 1.00 0.00 C ATOM 206 CE2 PHE A 12 0.737 -12.406 -1.611 1.00 0.00 C ATOM 207 CZ PHE A 12 1.835 -11.817 -2.250 1.00 0.00 C ATOM 0 H PHE A 12 0.424 -11.188 2.130 1.00 0.00 H new ATOM 0 HA PHE A 12 2.307 -12.747 3.741 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.268 -13.889 1.826 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.557 -14.265 1.860 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.175 -12.250 0.183 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.034 -13.394 0.169 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.921 -11.305 -2.096 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.220 -12.449 -2.110 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.725 -11.406 -3.243 1.00 0.00 H new ATOM 217 N CYS A 13 4.148 -11.164 3.046 1.00 0.00 N ATOM 218 CA CYS A 13 5.102 -10.077 2.834 1.00 0.00 C ATOM 219 C CYS A 13 6.455 -10.625 2.395 1.00 0.00 C ATOM 220 O CYS A 13 6.701 -11.828 2.470 1.00 0.00 O ATOM 221 CB CYS A 13 5.270 -9.271 4.125 1.00 0.00 C ATOM 222 SG CYS A 13 3.644 -8.759 4.740 1.00 0.00 S ATOM 0 H CYS A 13 4.473 -11.895 3.678 1.00 0.00 H new ATOM 0 HA CYS A 13 4.715 -9.429 2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.781 -9.872 4.877 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.892 -8.395 3.940 1.00 0.00 H new ATOM 227 N VAL A 14 7.329 -9.733 1.932 1.00 0.00 N ATOM 228 CA VAL A 14 8.656 -10.146 1.479 1.00 0.00 C ATOM 229 C VAL A 14 9.662 -9.007 1.620 1.00 0.00 C ATOM 230 O VAL A 14 9.330 -7.840 1.408 1.00 0.00 O ATOM 231 CB VAL A 14 8.592 -10.593 0.018 1.00 0.00 C ATOM 232 CG1 VAL A 14 8.153 -9.416 -0.856 1.00 0.00 C ATOM 233 CG2 VAL A 14 9.977 -11.069 -0.428 1.00 0.00 C ATOM 0 H VAL A 14 7.146 -8.732 1.861 1.00 0.00 H new ATOM 0 HA VAL A 14 8.984 -10.977 2.103 1.00 0.00 H new ATOM 0 HB VAL A 14 7.875 -11.408 -0.083 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.107 -9.734 -1.898 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.169 -9.073 -0.537 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.870 -8.601 -0.756 1.00 0.00 H new ATOM 0 HG21 VAL A 14 9.934 -11.388 -1.469 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.692 -10.252 -0.328 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.292 -11.906 0.195 1.00 0.00 H new ATOM 243 N CYS A 15 10.899 -9.360 1.979 1.00 0.00 N ATOM 244 CA CYS A 15 11.961 -8.370 2.147 1.00 0.00 C ATOM 245 C CYS A 15 12.900 -8.376 0.945 1.00 0.00 C ATOM 246 O CYS A 15 13.106 -9.411 0.309 1.00 0.00 O ATOM 247 CB CYS A 15 12.752 -8.670 3.426 1.00 0.00 C ATOM 248 SG CYS A 15 11.968 -7.840 4.831 1.00 0.00 S ATOM 0 H CYS A 15 11.187 -10.322 2.158 1.00 0.00 H new ATOM 0 HA CYS A 15 11.505 -7.383 2.225 1.00 0.00 H new ATOM 0 HB2 CYS A 15 12.788 -9.745 3.600 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.782 -8.330 3.317 1.00 0.00 H new ATOM 253 N VAL A 16 13.468 -7.212 0.640 1.00 0.00 N ATOM 254 CA VAL A 16 14.386 -7.094 -0.489 1.00 0.00 C ATOM 255 C VAL A 16 13.852 -7.856 -1.698 1.00 0.00 C ATOM 256 O VAL A 16 13.161 -7.248 -2.498 1.00 0.00 O ATOM 257 CB VAL A 16 15.760 -7.643 -0.105 1.00 0.00 C ATOM 258 CG1 VAL A 16 16.773 -7.297 -1.198 1.00 0.00 C ATOM 259 CG2 VAL A 16 16.205 -7.018 1.219 1.00 0.00 C ATOM 260 OXT VAL A 16 14.142 -9.036 -1.805 1.00 0.00 O ATOM 0 H VAL A 16 13.311 -6.345 1.153 1.00 0.00 H new ATOM 0 HA VAL A 16 14.476 -6.039 -0.750 1.00 0.00 H new ATOM 0 HB VAL A 16 15.701 -8.726 0.004 1.00 0.00 H new ATOM 0 HG11 VAL A 16 17.752 -7.689 -0.924 1.00 0.00 H new ATOM 0 HG12 VAL A 16 16.456 -7.741 -2.142 1.00 0.00 H new ATOM 0 HG13 VAL A 16 16.833 -6.214 -1.309 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.185 -7.408 1.495 1.00 0.00 H new ATOM 0 HG22 VAL A 16 16.264 -5.935 1.109 1.00 0.00 H new ATOM 0 HG23 VAL A 16 15.484 -7.265 1.998 1.00 0.00 H new