USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 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 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot -23:sc= 0.126 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 120 N VAL A 8 1.546 2.212 -1.498 1.00 0.00 N ATOM 121 CA VAL A 8 2.464 3.262 -1.896 1.00 0.00 C ATOM 122 C VAL A 8 3.515 3.482 -0.817 1.00 0.00 C ATOM 123 O VAL A 8 4.706 3.598 -1.107 1.00 0.00 O ATOM 124 CB VAL A 8 1.729 4.589 -2.169 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.685 5.620 -2.748 1.00 0.00 C ATOM 126 CG2 VAL A 8 0.549 4.363 -3.102 1.00 0.00 C ATOM 0 HA VAL A 8 2.945 2.939 -2.820 1.00 0.00 H new ATOM 0 HB VAL A 8 1.347 4.973 -1.223 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.148 6.550 -2.934 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.494 5.803 -2.041 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.099 5.247 -3.685 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.042 5.311 -3.284 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.906 3.955 -4.048 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.148 3.661 -2.644 1.00 0.00 H new ATOM 136 N CYS A 9 3.066 3.524 0.434 1.00 0.00 N ATOM 137 CA CYS A 9 3.968 3.714 1.561 1.00 0.00 C ATOM 138 C CYS A 9 4.830 2.478 1.762 1.00 0.00 C ATOM 139 O CYS A 9 5.949 2.575 2.250 1.00 0.00 O ATOM 140 CB CYS A 9 3.182 4.025 2.835 1.00 0.00 C ATOM 141 SG CYS A 9 2.626 5.741 2.961 1.00 0.00 S ATOM 0 H CYS A 9 2.083 3.429 0.691 1.00 0.00 H new ATOM 0 HA CYS A 9 4.617 4.562 1.342 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.313 3.369 2.882 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.805 3.792 3.699 1.00 0.00 H new ATOM 0 HG CYS A 9 1.969 5.904 4.071 1.00 0.00 H new ATOM 147 N ARG A 10 4.315 1.320 1.358 1.00 0.00 N ATOM 148 CA ARG A 10 5.071 0.079 1.472 1.00 0.00 C ATOM 149 C ARG A 10 6.237 0.127 0.515 1.00 0.00 C ATOM 150 O ARG A 10 7.324 -0.345 0.825 1.00 0.00 O ATOM 151 CB ARG A 10 4.181 -1.132 1.180 1.00 0.00 C ATOM 152 CG ARG A 10 4.756 -2.446 1.685 1.00 0.00 C ATOM 153 CD ARG A 10 5.406 -3.238 0.562 1.00 0.00 C ATOM 154 NE ARG A 10 4.446 -3.611 -0.474 1.00 0.00 N ATOM 155 CZ ARG A 10 4.652 -4.584 -1.359 1.00 0.00 C ATOM 156 NH1 ARG A 10 5.779 -5.283 -1.337 1.00 0.00 N ATOM 157 NH2 ARG A 10 3.726 -4.859 -2.268 1.00 0.00 N ATOM 0 H ARG A 10 3.385 1.216 0.952 1.00 0.00 H new ATOM 0 HA ARG A 10 5.441 -0.025 2.492 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.204 -0.973 1.637 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.022 -1.204 0.104 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.492 -2.247 2.464 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.963 -3.040 2.139 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.206 -2.646 0.118 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.865 -4.138 0.972 1.00 0.00 H new ATOM 0 HE ARG A 10 3.567 -3.096 -0.522 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.494 -5.076 -0.639 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.931 -6.027 -2.018 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.857 -4.325 -2.289 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.883 -5.604 -2.947 1.00 0.00 H new ATOM 171 N LEU A 11 6.019 0.747 -0.634 1.00 0.00 N ATOM 172 CA LEU A 11 7.080 0.902 -1.605 1.00 0.00 C ATOM 173 C LEU A 11 8.158 1.790 -0.995 1.00 0.00 C ATOM 174 O LEU A 11 9.349 1.587 -1.216 1.00 0.00 O ATOM 175 CB LEU A 11 6.534 1.518 -2.900 1.00 0.00 C ATOM 176 CG LEU A 11 7.576 2.176 -3.811 1.00 0.00 C ATOM 177 CD1 LEU A 11 8.767 1.253 -4.026 1.00 0.00 C ATOM 178 CD2 LEU A 11 6.949 2.562 -5.143 1.00 0.00 C ATOM 0 H LEU A 11 5.123 1.147 -0.912 1.00 0.00 H new ATOM 0 HA LEU A 11 7.503 -0.070 -1.857 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.024 0.738 -3.465 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.784 2.264 -2.638 1.00 0.00 H new ATOM 0 HG LEU A 11 7.934 3.082 -3.322 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.493 1.741 -4.676 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.232 1.029 -3.066 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.430 0.326 -4.491 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.702 3.028 -5.778 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.561 1.670 -5.635 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.134 3.265 -4.971 1.00 0.00 H new ATOM 190 N VAL A 12 7.715 2.768 -0.204 1.00 0.00 N ATOM 191 CA VAL A 12 8.621 3.693 0.463 1.00 0.00 C ATOM 192 C VAL A 12 9.192 3.095 1.747 1.00 0.00 C ATOM 193 O VAL A 12 10.320 3.394 2.135 1.00 0.00 O ATOM 194 CB VAL A 12 7.917 5.021 0.798 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.918 6.043 1.314 1.00 0.00 C ATOM 196 CG2 VAL A 12 7.177 5.555 -0.419 1.00 0.00 C ATOM 0 H VAL A 12 6.728 2.937 -0.011 1.00 0.00 H new ATOM 0 HA VAL A 12 9.438 3.883 -0.233 1.00 0.00 H new ATOM 0 HB VAL A 12 7.187 4.834 1.586 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.401 6.974 1.545 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.397 5.660 2.215 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.675 6.228 0.552 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.686 6.494 -0.163 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.885 5.725 -1.230 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.429 4.829 -0.737 1.00 0.00 H new ATOM 206 N LEU A 13 8.405 2.246 2.400 1.00 0.00 N ATOM 207 CA LEU A 13 8.827 1.602 3.638 1.00 0.00 C ATOM 208 C LEU A 13 9.724 0.413 3.335 1.00 0.00 C ATOM 209 O LEU A 13 10.859 0.340 3.807 1.00 0.00 O ATOM 210 CB LEU A 13 7.609 1.147 4.446 1.00 0.00 C ATOM 211 CG LEU A 13 7.778 1.211 5.965 1.00 0.00 C ATOM 212 CD1 LEU A 13 9.020 0.448 6.397 1.00 0.00 C ATOM 213 CD2 LEU A 13 7.847 2.657 6.433 1.00 0.00 C ATOM 0 H LEU A 13 7.468 1.988 2.091 1.00 0.00 H new ATOM 0 HA LEU A 13 9.389 2.326 4.229 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.755 1.763 4.165 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.369 0.122 4.165 1.00 0.00 H new ATOM 0 HG LEU A 13 6.910 0.742 6.428 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.123 0.505 7.481 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.929 -0.596 6.095 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.899 0.887 5.925 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.967 2.684 7.516 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.696 3.152 5.961 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.927 3.173 6.157 1.00 0.00 H new ATOM 225 N ARG A 14 9.216 -0.511 2.524 1.00 0.00 N ATOM 226 CA ARG A 14 9.983 -1.685 2.139 1.00 0.00 C ATOM 227 C ARG A 14 11.270 -1.248 1.457 1.00 0.00 C ATOM 228 O ARG A 14 12.312 -1.889 1.596 1.00 0.00 O ATOM 229 CB ARG A 14 9.168 -2.591 1.206 1.00 0.00 C ATOM 230 CG ARG A 14 9.055 -2.071 -0.220 1.00 0.00 C ATOM 231 CD ARG A 14 10.176 -2.597 -1.101 1.00 0.00 C ATOM 232 NE ARG A 14 10.541 -1.637 -2.140 1.00 0.00 N ATOM 233 CZ ARG A 14 11.228 -1.954 -3.235 1.00 0.00 C ATOM 234 NH1 ARG A 14 11.628 -3.203 -3.437 1.00 0.00 N ATOM 235 NH2 ARG A 14 11.514 -1.019 -4.131 1.00 0.00 N ATOM 0 H ARG A 14 8.279 -0.467 2.123 1.00 0.00 H new ATOM 0 HA ARG A 14 10.223 -2.256 3.036 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.626 -3.580 1.186 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.166 -2.712 1.618 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.093 -2.366 -0.640 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.079 -0.981 -0.213 1.00 0.00 H new ATOM 0 HD2 ARG A 14 11.049 -2.818 -0.487 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.866 -3.534 -1.564 1.00 0.00 H new ATOM 0 HE ARG A 14 10.252 -0.666 -2.019 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.409 -3.926 -2.751 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.154 -3.440 -4.278 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.208 -0.058 -3.981 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.040 -1.261 -4.970 1.00 0.00 H new ATOM 249 N CYS A 15 11.190 -0.135 0.732 1.00 0.00 N ATOM 250 CA CYS A 15 12.361 0.399 0.041 1.00 0.00 C ATOM 251 C CYS A 15 13.300 1.078 1.035 1.00 0.00 C ATOM 252 O CYS A 15 14.508 1.156 0.810 1.00 0.00 O ATOM 253 CB CYS A 15 11.952 1.393 -1.046 1.00 0.00 C ATOM 254 SG CYS A 15 13.341 2.142 -1.929 1.00 0.00 S ATOM 0 H CYS A 15 10.337 0.410 0.608 1.00 0.00 H new ATOM 0 HA CYS A 15 12.880 -0.435 -0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.311 0.883 -1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.355 2.185 -0.593 1.00 0.00 H new ATOM 0 HG CYS A 15 14.408 2.085 -1.188 1.00 0.00 H new ATOM 260 N SER A 16 12.734 1.570 2.133 1.00 0.00 N ATOM 261 CA SER A 16 13.518 2.244 3.161 1.00 0.00 C ATOM 262 C SER A 16 14.609 1.327 3.704 1.00 0.00 C ATOM 263 O SER A 16 14.269 0.236 4.208 1.00 0.00 O ATOM 264 CB SER A 16 12.609 2.706 4.301 1.00 0.00 C ATOM 265 OG SER A 16 13.219 3.741 5.053 1.00 0.00 O ATOM 266 OXT SER A 16 15.796 1.708 3.621 1.00 0.00 O ATOM 0 H SER A 16 11.735 1.514 2.333 1.00 0.00 H new ATOM 0 HA SER A 16 13.994 3.114 2.708 1.00 0.00 H new ATOM 0 HB2 SER A 16 11.661 3.058 3.894 1.00 0.00 H new ATOM 0 HB3 SER A 16 12.382 1.863 4.954 1.00 0.00 H new ATOM 0 HG SER A 16 12.617 4.020 5.774 1.00 0.00 H new