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 -21:sc= 0.102 USER MOD Single : A 16 SER OG : rot 7:sc= 0.147 USER MOD ----------------------------------------------------------------- ATOM 120 N VAL A 8 1.611 2.201 -1.380 1.00 0.00 N ATOM 121 CA VAL A 8 2.453 3.320 -1.758 1.00 0.00 C ATOM 122 C VAL A 8 3.529 3.552 -0.707 1.00 0.00 C ATOM 123 O VAL A 8 4.714 3.656 -1.024 1.00 0.00 O ATOM 124 CB VAL A 8 1.635 4.612 -1.941 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.507 5.724 -2.502 1.00 0.00 C ATOM 126 CG2 VAL A 8 0.436 4.358 -2.843 1.00 0.00 C ATOM 0 HA VAL A 8 2.917 3.068 -2.712 1.00 0.00 H new ATOM 0 HB VAL A 8 1.268 4.930 -0.965 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.910 6.628 -2.624 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.330 5.922 -1.816 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.907 5.420 -3.469 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.132 5.281 -2.962 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.781 4.015 -3.819 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.201 3.595 -2.395 1.00 0.00 H new ATOM 136 N CYS A 9 3.108 3.619 0.553 1.00 0.00 N ATOM 137 CA CYS A 9 4.037 3.822 1.655 1.00 0.00 C ATOM 138 C CYS A 9 4.884 2.578 1.865 1.00 0.00 C ATOM 139 O CYS A 9 6.023 2.671 2.310 1.00 0.00 O ATOM 140 CB CYS A 9 3.285 4.175 2.939 1.00 0.00 C ATOM 141 SG CYS A 9 3.067 5.950 3.202 1.00 0.00 S ATOM 0 H CYS A 9 2.131 3.536 0.834 1.00 0.00 H new ATOM 0 HA CYS A 9 4.693 4.655 1.402 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.305 3.699 2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.823 3.756 3.789 1.00 0.00 H new ATOM 0 HG CYS A 9 2.419 6.148 4.311 1.00 0.00 H new ATOM 147 N ARG A 10 4.337 1.417 1.517 1.00 0.00 N ATOM 148 CA ARG A 10 5.079 0.168 1.644 1.00 0.00 C ATOM 149 C ARG A 10 6.207 0.168 0.640 1.00 0.00 C ATOM 150 O ARG A 10 7.293 -0.320 0.922 1.00 0.00 O ATOM 151 CB ARG A 10 4.165 -1.040 1.430 1.00 0.00 C ATOM 152 CG ARG A 10 4.838 -2.371 1.726 1.00 0.00 C ATOM 153 CD ARG A 10 4.102 -3.528 1.069 1.00 0.00 C ATOM 154 NE ARG A 10 4.783 -3.998 -0.136 1.00 0.00 N ATOM 155 CZ ARG A 10 5.940 -4.657 -0.125 1.00 0.00 C ATOM 156 NH1 ARG A 10 6.546 -4.928 1.024 1.00 0.00 N ATOM 157 NH2 ARG A 10 6.491 -5.047 -1.266 1.00 0.00 N ATOM 0 H ARG A 10 3.391 1.315 1.148 1.00 0.00 H new ATOM 0 HA ARG A 10 5.485 0.092 2.653 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.286 -0.937 2.066 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.814 -1.041 0.398 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.868 -2.346 1.371 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.876 -2.528 2.804 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.013 -4.350 1.779 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.089 -3.215 0.814 1.00 0.00 H new ATOM 0 HE ARG A 10 4.346 -3.810 -1.038 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.126 -4.631 1.905 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.432 -5.433 1.026 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.029 -4.842 -2.152 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.377 -5.552 -1.258 1.00 0.00 H new ATOM 171 N LEU A 11 5.961 0.767 -0.514 1.00 0.00 N ATOM 172 CA LEU A 11 6.991 0.876 -1.524 1.00 0.00 C ATOM 173 C LEU A 11 8.109 1.748 -0.967 1.00 0.00 C ATOM 174 O LEU A 11 9.287 1.509 -1.219 1.00 0.00 O ATOM 175 CB LEU A 11 6.418 1.481 -2.812 1.00 0.00 C ATOM 176 CG LEU A 11 7.449 2.052 -3.789 1.00 0.00 C ATOM 177 CD1 LEU A 11 8.562 1.047 -4.044 1.00 0.00 C ATOM 178 CD2 LEU A 11 6.777 2.451 -5.094 1.00 0.00 C ATOM 0 H LEU A 11 5.064 1.181 -0.770 1.00 0.00 H new ATOM 0 HA LEU A 11 7.380 -0.111 -1.772 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.841 0.713 -3.328 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.722 2.275 -2.541 1.00 0.00 H new ATOM 0 HG LEU A 11 7.892 2.942 -3.342 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.284 1.473 -4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.061 0.810 -3.104 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.140 0.137 -4.470 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.523 2.855 -5.779 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.308 1.576 -5.544 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.018 3.208 -4.896 1.00 0.00 H new ATOM 190 N VAL A 12 7.715 2.751 -0.184 1.00 0.00 N ATOM 191 CA VAL A 12 8.661 3.665 0.438 1.00 0.00 C ATOM 192 C VAL A 12 9.263 3.066 1.708 1.00 0.00 C ATOM 193 O VAL A 12 10.418 3.330 2.043 1.00 0.00 O ATOM 194 CB VAL A 12 7.996 5.010 0.786 1.00 0.00 C ATOM 195 CG1 VAL A 12 9.036 6.017 1.252 1.00 0.00 C ATOM 196 CG2 VAL A 12 7.220 5.547 -0.408 1.00 0.00 C ATOM 0 H VAL A 12 6.738 2.949 0.034 1.00 0.00 H new ATOM 0 HA VAL A 12 9.455 3.835 -0.289 1.00 0.00 H new ATOM 0 HB VAL A 12 7.293 4.846 1.603 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.546 6.961 1.493 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.542 5.634 2.138 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.766 6.179 0.459 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.757 6.498 -0.143 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.900 5.696 -1.247 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.446 4.833 -0.690 1.00 0.00 H new ATOM 206 N LEU A 13 8.474 2.260 2.408 1.00 0.00 N ATOM 207 CA LEU A 13 8.921 1.622 3.639 1.00 0.00 C ATOM 208 C LEU A 13 9.792 0.416 3.322 1.00 0.00 C ATOM 209 O LEU A 13 10.939 0.331 3.758 1.00 0.00 O ATOM 210 CB LEU A 13 7.720 1.196 4.485 1.00 0.00 C ATOM 211 CG LEU A 13 7.927 1.292 5.998 1.00 0.00 C ATOM 212 CD1 LEU A 13 9.164 0.515 6.420 1.00 0.00 C ATOM 213 CD2 LEU A 13 8.036 2.748 6.425 1.00 0.00 C ATOM 0 H LEU A 13 7.516 2.032 2.142 1.00 0.00 H new ATOM 0 HA LEU A 13 9.511 2.341 4.207 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.864 1.813 4.211 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.464 0.167 4.233 1.00 0.00 H new ATOM 0 HG LEU A 13 7.063 0.850 6.494 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.294 0.596 7.499 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.046 -0.533 6.146 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.040 0.925 5.918 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.183 2.801 7.504 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.883 3.213 5.920 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.120 3.275 6.157 1.00 0.00 H new ATOM 225 N ARG A 14 9.242 -0.508 2.543 1.00 0.00 N ATOM 226 CA ARG A 14 9.974 -1.702 2.147 1.00 0.00 C ATOM 227 C ARG A 14 11.241 -1.306 1.406 1.00 0.00 C ATOM 228 O ARG A 14 12.261 -1.990 1.485 1.00 0.00 O ATOM 229 CB ARG A 14 9.105 -2.605 1.262 1.00 0.00 C ATOM 230 CG ARG A 14 8.925 -2.088 -0.158 1.00 0.00 C ATOM 231 CD ARG A 14 9.956 -2.676 -1.107 1.00 0.00 C ATOM 232 NE ARG A 14 10.283 -1.752 -2.191 1.00 0.00 N ATOM 233 CZ ARG A 14 10.840 -2.124 -3.341 1.00 0.00 C ATOM 234 NH1 ARG A 14 11.138 -3.398 -3.563 1.00 0.00 N ATOM 235 NH2 ARG A 14 11.099 -1.217 -4.274 1.00 0.00 N ATOM 0 H ARG A 14 8.293 -0.452 2.174 1.00 0.00 H new ATOM 0 HA ARG A 14 10.241 -2.260 3.045 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.553 -3.598 1.223 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.124 -2.716 1.725 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.924 -2.335 -0.511 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.005 -1.001 -0.162 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.862 -2.922 -0.553 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.576 -3.608 -1.526 1.00 0.00 H new ATOM 0 HE ARG A 14 10.072 -0.763 -2.058 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.940 -4.100 -2.850 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.565 -3.675 -4.447 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.871 -0.236 -4.109 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.526 -1.500 -5.156 1.00 0.00 H new ATOM 249 N CYS A 15 11.169 -0.185 0.693 1.00 0.00 N ATOM 250 CA CYS A 15 12.327 0.306 -0.052 1.00 0.00 C ATOM 251 C CYS A 15 13.297 1.029 0.876 1.00 0.00 C ATOM 252 O CYS A 15 14.500 1.077 0.617 1.00 0.00 O ATOM 253 CB CYS A 15 11.898 1.243 -1.181 1.00 0.00 C ATOM 254 SG CYS A 15 13.268 1.891 -2.167 1.00 0.00 S ATOM 0 H CYS A 15 10.333 0.395 0.615 1.00 0.00 H new ATOM 0 HA CYS A 15 12.829 -0.558 -0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.212 0.710 -1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.345 2.080 -0.754 1.00 0.00 H new ATOM 0 HG CYS A 15 14.371 1.807 -1.485 1.00 0.00 H new ATOM 260 N SER A 16 12.766 1.591 1.958 1.00 0.00 N ATOM 261 CA SER A 16 13.588 2.311 2.920 1.00 0.00 C ATOM 262 C SER A 16 14.309 1.345 3.854 1.00 0.00 C ATOM 263 O SER A 16 13.655 0.404 4.349 1.00 0.00 O ATOM 264 CB SER A 16 12.731 3.283 3.733 1.00 0.00 C ATOM 265 OG SER A 16 11.711 2.597 4.436 1.00 0.00 O ATOM 266 OXT SER A 16 15.521 1.538 4.083 1.00 0.00 O ATOM 0 H SER A 16 11.773 1.561 2.189 1.00 0.00 H new ATOM 0 HA SER A 16 14.337 2.877 2.365 1.00 0.00 H new ATOM 0 HB2 SER A 16 13.361 3.826 4.438 1.00 0.00 H new ATOM 0 HB3 SER A 16 12.285 4.023 3.068 1.00 0.00 H new ATOM 0 HG SER A 16 11.842 1.630 4.342 1.00 0.00 H new