USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N PHE A 4 4.471 1.726 -2.168 1.00 0.00 N ATOM 62 CA PHE A 4 3.262 2.044 -2.836 1.00 0.00 C ATOM 63 C PHE A 4 2.106 2.039 -1.859 1.00 0.00 C ATOM 64 O PHE A 4 2.210 1.482 -0.772 1.00 0.00 O ATOM 65 CB PHE A 4 3.052 1.107 -4.029 1.00 0.00 C ATOM 66 CG PHE A 4 3.042 -0.367 -3.715 1.00 0.00 C ATOM 67 CD1 PHE A 4 1.873 -1.002 -3.373 1.00 0.00 C ATOM 68 CD2 PHE A 4 4.209 -1.115 -3.787 1.00 0.00 C ATOM 69 CE1 PHE A 4 1.854 -2.351 -3.104 1.00 0.00 C ATOM 70 CE2 PHE A 4 4.198 -2.465 -3.517 1.00 0.00 C ATOM 71 CZ PHE A 4 3.018 -3.087 -3.174 1.00 0.00 C ATOM 0 HA PHE A 4 3.320 3.054 -3.242 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.106 1.364 -4.506 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.839 1.298 -4.759 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.956 -0.434 -3.314 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.136 -0.632 -4.058 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.926 -2.834 -2.838 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.113 -3.035 -3.574 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.004 -4.146 -2.961 1.00 0.00 H new ATOM 81 N ARG A 5 1.039 2.678 -2.208 1.00 0.00 N ATOM 82 CA ARG A 5 -0.075 2.781 -1.312 1.00 0.00 C ATOM 83 C ARG A 5 -1.254 2.055 -1.924 1.00 0.00 C ATOM 84 O ARG A 5 -1.671 2.363 -3.044 1.00 0.00 O ATOM 85 CB ARG A 5 -0.392 4.254 -1.059 1.00 0.00 C ATOM 86 CG ARG A 5 -1.238 4.524 0.172 1.00 0.00 C ATOM 87 CD ARG A 5 -1.490 6.014 0.337 1.00 0.00 C ATOM 88 NE ARG A 5 -2.107 6.337 1.635 1.00 0.00 N ATOM 89 CZ ARG A 5 -3.164 7.145 1.815 1.00 0.00 C ATOM 90 NH1 ARG A 5 -3.750 7.732 0.774 1.00 0.00 N ATOM 91 NH2 ARG A 5 -3.619 7.371 3.043 1.00 0.00 N ATOM 0 H ARG A 5 0.910 3.139 -3.109 1.00 0.00 H new ATOM 0 HA ARG A 5 0.158 2.322 -0.351 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.546 4.801 -0.964 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.908 4.654 -1.932 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.188 3.997 0.089 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.735 4.135 1.057 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.547 6.552 0.242 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.138 6.362 -0.467 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.697 5.911 2.466 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.396 7.569 -0.169 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.553 8.344 0.919 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.165 6.931 3.844 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.422 7.984 3.185 1.00 0.00 H new ATOM 105 N VAL A 6 -1.753 1.081 -1.225 1.00 0.00 N ATOM 106 CA VAL A 6 -2.850 0.275 -1.718 1.00 0.00 C ATOM 107 C VAL A 6 -4.111 0.668 -0.984 1.00 0.00 C ATOM 108 O VAL A 6 -4.063 0.944 0.216 1.00 0.00 O ATOM 109 CB VAL A 6 -2.581 -1.242 -1.524 1.00 0.00 C ATOM 110 CG1 VAL A 6 -3.692 -2.084 -2.119 1.00 0.00 C ATOM 111 CG2 VAL A 6 -1.270 -1.626 -2.138 1.00 0.00 C ATOM 0 H VAL A 6 -1.419 0.816 -0.298 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.958 0.455 -2.788 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.545 -1.433 -0.451 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.471 -3.140 -1.965 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.636 -1.837 -1.633 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.770 -1.882 -3.187 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.098 -2.692 -1.992 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.289 -1.404 -3.205 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.467 -1.061 -1.664 1.00 0.00 H new ATOM 121 N CYS A 7 -5.210 0.716 -1.683 1.00 0.00 N ATOM 122 CA CYS A 7 -6.451 1.117 -1.093 1.00 0.00 C ATOM 123 C CYS A 7 -7.489 0.019 -1.156 1.00 0.00 C ATOM 124 O CYS A 7 -7.668 -0.636 -2.187 1.00 0.00 O ATOM 125 CB CYS A 7 -6.968 2.379 -1.752 1.00 0.00 C ATOM 126 SG CYS A 7 -5.885 3.827 -1.551 1.00 0.00 S ATOM 0 H CYS A 7 -5.269 0.479 -2.673 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.261 1.322 -0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.106 2.189 -2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.949 2.614 -1.340 1.00 0.00 H new ATOM 131 N TYR A 8 -8.132 -0.200 -0.045 1.00 0.00 N ATOM 132 CA TYR A 8 -9.199 -1.152 0.081 1.00 0.00 C ATOM 133 C TYR A 8 -10.381 -0.485 0.757 1.00 0.00 C ATOM 134 O TYR A 8 -10.333 -0.222 1.947 1.00 0.00 O ATOM 135 CB TYR A 8 -8.726 -2.355 0.903 1.00 0.00 C ATOM 136 CG TYR A 8 -9.826 -3.344 1.246 1.00 0.00 C ATOM 137 CD1 TYR A 8 -10.242 -3.506 2.559 1.00 0.00 C ATOM 138 CD2 TYR A 8 -10.460 -4.096 0.263 1.00 0.00 C ATOM 139 CE1 TYR A 8 -11.248 -4.379 2.885 1.00 0.00 C ATOM 140 CE2 TYR A 8 -11.470 -4.978 0.584 1.00 0.00 C ATOM 141 CZ TYR A 8 -11.859 -5.112 1.898 1.00 0.00 C ATOM 142 OH TYR A 8 -12.869 -5.974 2.226 1.00 0.00 O ATOM 0 H TYR A 8 -7.923 0.293 0.823 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.500 -1.503 -0.906 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.945 -2.875 0.349 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.275 -1.995 1.828 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.764 -2.933 3.340 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.157 -3.987 -0.768 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.558 -4.489 3.914 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -11.952 -5.559 -0.189 1.00 0.00 H new ATOM 0 HH TYR A 8 -13.198 -6.416 1.416 1.00 0.00 H new ATOM 152 N ARG A 9 -11.398 -0.134 -0.028 1.00 0.00 N ATOM 153 CA ARG A 9 -12.651 0.489 0.462 1.00 0.00 C ATOM 154 C ARG A 9 -12.395 1.801 1.210 1.00 0.00 C ATOM 155 O ARG A 9 -13.211 2.240 2.033 1.00 0.00 O ATOM 156 CB ARG A 9 -13.436 -0.468 1.365 1.00 0.00 C ATOM 157 CG ARG A 9 -13.878 -1.753 0.694 1.00 0.00 C ATOM 158 CD ARG A 9 -14.801 -2.535 1.606 1.00 0.00 C ATOM 159 NE ARG A 9 -15.995 -1.750 1.974 1.00 0.00 N ATOM 160 CZ ARG A 9 -16.940 -2.132 2.841 1.00 0.00 C ATOM 161 NH1 ARG A 9 -16.832 -3.294 3.480 1.00 0.00 N ATOM 162 NH2 ARG A 9 -17.978 -1.334 3.083 1.00 0.00 N ATOM 0 H ARG A 9 -11.386 -0.272 -1.039 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.244 0.712 -0.425 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.820 -0.718 2.229 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.317 0.051 1.742 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.388 -1.525 -0.242 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.007 -2.358 0.443 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.109 -3.456 1.110 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.262 -2.824 2.509 1.00 0.00 H new ATOM 0 HE ARG A 9 -16.110 -0.839 1.530 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.027 -3.897 3.310 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.554 -3.582 4.140 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -18.051 -0.434 2.608 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -18.700 -1.622 3.743 1.00 0.00 H new ATOM 176 N GLY A 10 -11.298 2.438 0.909 1.00 0.00 N ATOM 177 CA GLY A 10 -10.960 3.660 1.575 1.00 0.00 C ATOM 178 C GLY A 10 -9.790 3.494 2.501 1.00 0.00 C ATOM 179 O GLY A 10 -9.151 4.468 2.874 1.00 0.00 O ATOM 0 H GLY A 10 -10.625 2.130 0.207 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.729 4.425 0.833 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.822 4.014 2.140 1.00 0.00 H new ATOM 183 N ILE A 11 -9.512 2.265 2.897 1.00 0.00 N ATOM 184 CA ILE A 11 -8.367 1.985 3.729 1.00 0.00 C ATOM 185 C ILE A 11 -7.145 1.973 2.841 1.00 0.00 C ATOM 186 O ILE A 11 -6.932 1.030 2.081 1.00 0.00 O ATOM 187 CB ILE A 11 -8.450 0.604 4.495 1.00 0.00 C ATOM 188 CG1 ILE A 11 -9.614 0.539 5.508 1.00 0.00 C ATOM 189 CG2 ILE A 11 -7.133 0.285 5.208 1.00 0.00 C ATOM 190 CD1 ILE A 11 -10.994 0.407 4.910 1.00 0.00 C ATOM 0 H ILE A 11 -10.068 1.446 2.652 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.325 2.759 4.495 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.641 -0.146 3.728 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.444 -0.306 6.175 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.588 1.439 6.122 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.221 -0.670 5.725 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.327 0.228 4.476 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.911 1.070 5.931 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.735 0.370 5.709 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -11.196 1.264 4.267 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.049 -0.509 4.321 1.00 0.00 H new ATOM 202 N CYS A 12 -6.400 3.022 2.874 1.00 0.00 N ATOM 203 CA CYS A 12 -5.212 3.099 2.094 1.00 0.00 C ATOM 204 C CYS A 12 -4.018 2.924 2.998 1.00 0.00 C ATOM 205 O CYS A 12 -3.873 3.634 3.996 1.00 0.00 O ATOM 206 CB CYS A 12 -5.147 4.413 1.329 1.00 0.00 C ATOM 207 SG CYS A 12 -6.535 4.677 0.172 1.00 0.00 S ATOM 0 H CYS A 12 -6.594 3.848 3.439 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.212 2.301 1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.123 5.236 2.044 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.212 4.449 0.771 1.00 0.00 H new ATOM 212 N TYR A 13 -3.198 1.964 2.681 1.00 0.00 N ATOM 213 CA TYR A 13 -2.052 1.643 3.491 1.00 0.00 C ATOM 214 C TYR A 13 -0.775 1.657 2.674 1.00 0.00 C ATOM 215 O TYR A 13 -0.784 1.354 1.470 1.00 0.00 O ATOM 216 CB TYR A 13 -2.247 0.284 4.196 1.00 0.00 C ATOM 217 CG TYR A 13 -2.588 -0.882 3.274 1.00 0.00 C ATOM 218 CD1 TYR A 13 -3.911 -1.239 3.042 1.00 0.00 C ATOM 219 CD2 TYR A 13 -1.593 -1.626 2.653 1.00 0.00 C ATOM 220 CE1 TYR A 13 -4.235 -2.298 2.224 1.00 0.00 C ATOM 221 CE2 TYR A 13 -1.909 -2.687 1.826 1.00 0.00 C ATOM 222 CZ TYR A 13 -3.231 -3.020 1.618 1.00 0.00 C ATOM 223 OH TYR A 13 -3.545 -4.086 0.803 1.00 0.00 O ATOM 0 H TYR A 13 -3.303 1.379 1.852 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.957 2.413 4.257 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.335 0.041 4.741 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.042 0.387 4.935 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.702 -0.674 3.513 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.557 -1.371 2.819 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.269 -2.561 2.059 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.125 -3.253 1.345 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.721 -4.485 0.455 1.00 0.00 H new ATOM 233 N ARG A 14 0.298 2.030 3.316 1.00 0.00 N ATOM 234 CA ARG A 14 1.598 2.068 2.703 1.00 0.00 C ATOM 235 C ARG A 14 2.213 0.678 2.710 1.00 0.00 C ATOM 236 O ARG A 14 2.566 0.146 3.768 1.00 0.00 O ATOM 237 CB ARG A 14 2.507 3.040 3.463 1.00 0.00 C ATOM 238 CG ARG A 14 3.924 3.133 2.921 1.00 0.00 C ATOM 239 CD ARG A 14 4.797 3.987 3.822 1.00 0.00 C ATOM 240 NE ARG A 14 6.163 4.119 3.300 1.00 0.00 N ATOM 241 CZ ARG A 14 7.281 4.153 4.038 1.00 0.00 C ATOM 242 NH1 ARG A 14 7.222 4.043 5.363 1.00 0.00 N ATOM 243 NH2 ARG A 14 8.460 4.304 3.441 1.00 0.00 N ATOM 0 H ARG A 14 0.294 2.320 4.294 1.00 0.00 H new ATOM 0 HA ARG A 14 1.494 2.409 1.673 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.057 4.032 3.439 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.551 2.735 4.508 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.351 2.134 2.836 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.906 3.558 1.917 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.352 4.976 3.926 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.831 3.546 4.818 1.00 0.00 H new ATOM 0 HE ARG A 14 6.270 4.191 2.288 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.320 3.932 5.826 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.079 4.070 5.916 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.510 4.393 2.426 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.314 4.331 3.998 1.00 0.00 H new ATOM 257 N LYS A 15 2.323 0.096 1.565 1.00 0.00 N ATOM 258 CA LYS A 15 2.920 -1.193 1.432 1.00 0.00 C ATOM 259 C LYS A 15 4.231 -1.008 0.706 1.00 0.00 C ATOM 260 O LYS A 15 4.266 -0.486 -0.404 1.00 0.00 O ATOM 261 CB LYS A 15 1.984 -2.134 0.676 1.00 0.00 C ATOM 262 CG LYS A 15 2.481 -3.563 0.586 1.00 0.00 C ATOM 263 CD LYS A 15 1.450 -4.451 -0.075 1.00 0.00 C ATOM 264 CE LYS A 15 1.917 -5.889 -0.154 1.00 0.00 C ATOM 265 NZ LYS A 15 0.886 -6.751 -0.751 1.00 0.00 N ATOM 0 H LYS A 15 2.000 0.502 0.687 1.00 0.00 H new ATOM 0 HA LYS A 15 3.100 -1.646 2.407 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.010 -2.130 1.165 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.836 -1.748 -0.333 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.411 -3.594 0.019 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.704 -3.939 1.585 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.516 -4.402 0.484 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.241 -4.081 -1.079 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.830 -5.946 -0.747 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.163 -6.250 0.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.234 -7.730 -0.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.024 -6.714 -0.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.670 -6.419 -1.713 1.00 0.00 H new