USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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 19 LYS NZ :NH3+ 168:sc= -0.443! (180deg=-0.816!) USER MOD Single : A 21 CYS SG : rot -17:sc= -1.72! USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 8 10.336 2.906 5.121 1.00 0.00 N ATOM 92 CA ILE A 8 11.365 3.799 5.648 1.00 0.00 C ATOM 93 C ILE A 8 12.631 3.030 6.022 1.00 0.00 C ATOM 94 O ILE A 8 13.743 3.471 5.728 1.00 0.00 O ATOM 95 CB ILE A 8 10.838 4.538 6.879 1.00 0.00 C ATOM 96 CG1 ILE A 8 9.732 5.511 6.460 1.00 0.00 C ATOM 97 CG2 ILE A 8 11.979 5.319 7.533 1.00 0.00 C ATOM 98 CD1 ILE A 8 10.310 6.567 5.518 1.00 0.00 C ATOM 0 HA ILE A 8 11.615 4.516 4.866 1.00 0.00 H new ATOM 0 HB ILE A 8 10.436 3.815 7.589 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.925 4.970 5.965 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.302 5.990 7.340 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.603 5.846 8.410 1.00 0.00 H new ATOM 0 HG22 ILE A 8 12.767 4.629 7.834 1.00 0.00 H new ATOM 0 HG23 ILE A 8 12.381 6.040 6.821 1.00 0.00 H new ATOM 0 HD11 ILE A 8 9.522 7.259 5.220 1.00 0.00 H new ATOM 0 HD12 ILE A 8 11.101 7.116 6.028 1.00 0.00 H new ATOM 0 HD13 ILE A 8 10.719 6.080 4.633 1.00 0.00 H new ATOM 110 N GLY A 9 12.461 1.889 6.680 1.00 0.00 N ATOM 111 CA GLY A 9 13.605 1.083 7.099 1.00 0.00 C ATOM 112 C GLY A 9 14.091 0.168 5.979 1.00 0.00 C ATOM 113 O GLY A 9 15.261 0.208 5.596 1.00 0.00 O ATOM 0 H GLY A 9 11.552 1.503 6.934 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.417 1.739 7.411 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.329 0.482 7.966 1.00 0.00 H new ATOM 117 N LEU A 10 13.190 -0.661 5.465 1.00 0.00 N ATOM 118 CA LEU A 10 13.537 -1.593 4.398 1.00 0.00 C ATOM 119 C LEU A 10 13.953 -0.849 3.132 1.00 0.00 C ATOM 120 O LEU A 10 14.800 -1.321 2.375 1.00 0.00 O ATOM 121 CB LEU A 10 12.346 -2.503 4.090 1.00 0.00 C ATOM 122 CG LEU A 10 11.140 -1.655 3.684 1.00 0.00 C ATOM 123 CD1 LEU A 10 11.122 -1.480 2.164 1.00 0.00 C ATOM 124 CD2 LEU A 10 9.855 -2.356 4.128 1.00 0.00 C ATOM 0 H LEU A 10 12.217 -0.707 5.768 1.00 0.00 H new ATOM 0 HA LEU A 10 14.380 -2.196 4.737 1.00 0.00 H new ATOM 0 HB2 LEU A 10 12.603 -3.195 3.288 1.00 0.00 H new ATOM 0 HB3 LEU A 10 12.101 -3.106 4.965 1.00 0.00 H new ATOM 0 HG LEU A 10 11.209 -0.677 4.160 1.00 0.00 H new ATOM 0 HD11 LEU A 10 10.262 -0.875 1.878 1.00 0.00 H new ATOM 0 HD12 LEU A 10 12.038 -0.983 1.844 1.00 0.00 H new ATOM 0 HD13 LEU A 10 11.054 -2.457 1.686 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.994 -1.753 3.840 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.790 -3.334 3.650 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.864 -2.481 5.211 1.00 0.00 H new ATOM 136 N GLY A 11 13.339 0.303 2.899 1.00 0.00 N ATOM 137 CA GLY A 11 13.642 1.089 1.712 1.00 0.00 C ATOM 138 C GLY A 11 15.119 1.442 1.631 1.00 0.00 C ATOM 139 O GLY A 11 15.725 1.359 0.564 1.00 0.00 O ATOM 0 H GLY A 11 12.633 0.711 3.512 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.352 0.530 0.822 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.049 2.004 1.721 1.00 0.00 H new ATOM 143 N VAL A 12 15.698 1.838 2.756 1.00 0.00 N ATOM 144 CA VAL A 12 17.106 2.197 2.769 1.00 0.00 C ATOM 145 C VAL A 12 17.955 0.978 2.429 1.00 0.00 C ATOM 146 O VAL A 12 18.932 1.075 1.692 1.00 0.00 O ATOM 147 CB VAL A 12 17.497 2.759 4.139 1.00 0.00 C ATOM 148 CG1 VAL A 12 18.064 1.644 5.023 1.00 0.00 C ATOM 149 CG2 VAL A 12 18.547 3.851 3.946 1.00 0.00 C ATOM 0 H VAL A 12 15.224 1.918 3.655 1.00 0.00 H new ATOM 0 HA VAL A 12 17.283 2.967 2.019 1.00 0.00 H new ATOM 0 HB VAL A 12 16.616 3.176 4.626 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.339 2.054 5.995 1.00 0.00 H new ATOM 0 HG12 VAL A 12 17.311 0.867 5.157 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.946 1.216 4.547 1.00 0.00 H new ATOM 0 HG21 VAL A 12 18.832 4.257 4.916 1.00 0.00 H new ATOM 0 HG22 VAL A 12 19.425 3.429 3.457 1.00 0.00 H new ATOM 0 HG23 VAL A 12 18.134 4.647 3.326 1.00 0.00 H new ATOM 159 N GLY A 13 17.568 -0.173 2.964 1.00 0.00 N ATOM 160 CA GLY A 13 18.297 -1.405 2.698 1.00 0.00 C ATOM 161 C GLY A 13 18.205 -1.775 1.220 1.00 0.00 C ATOM 162 O GLY A 13 19.166 -2.260 0.627 1.00 0.00 O ATOM 0 H GLY A 13 16.761 -0.279 3.579 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.342 -1.285 2.984 1.00 0.00 H new ATOM 0 HA3 GLY A 13 17.891 -2.213 3.307 1.00 0.00 H new ATOM 166 N ALA A 14 17.042 -1.536 0.629 1.00 0.00 N ATOM 167 CA ALA A 14 16.838 -1.838 -0.779 1.00 0.00 C ATOM 168 C ALA A 14 17.647 -0.886 -1.649 1.00 0.00 C ATOM 169 O ALA A 14 18.196 -1.276 -2.680 1.00 0.00 O ATOM 170 CB ALA A 14 15.355 -1.713 -1.127 1.00 0.00 C ATOM 0 H ALA A 14 16.231 -1.136 1.100 1.00 0.00 H new ATOM 0 HA ALA A 14 17.171 -2.859 -0.967 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.209 -1.940 -2.183 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.779 -2.413 -0.522 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.018 -0.696 -0.925 1.00 0.00 H new ATOM 176 N LEU A 15 17.695 0.371 -1.228 1.00 0.00 N ATOM 177 CA LEU A 15 18.413 1.399 -1.970 1.00 0.00 C ATOM 178 C LEU A 15 19.853 1.518 -1.494 1.00 0.00 C ATOM 179 O LEU A 15 20.797 1.317 -2.260 1.00 0.00 O ATOM 180 CB LEU A 15 17.719 2.734 -1.751 1.00 0.00 C ATOM 181 CG LEU A 15 16.231 2.582 -2.039 1.00 0.00 C ATOM 182 CD1 LEU A 15 15.519 3.880 -1.679 1.00 0.00 C ATOM 183 CD2 LEU A 15 16.017 2.276 -3.523 1.00 0.00 C ATOM 0 H LEU A 15 17.245 0.704 -0.375 1.00 0.00 H new ATOM 0 HA LEU A 15 18.416 1.125 -3.025 1.00 0.00 H new ATOM 0 HB2 LEU A 15 17.870 3.071 -0.726 1.00 0.00 H new ATOM 0 HB3 LEU A 15 18.152 3.493 -2.403 1.00 0.00 H new ATOM 0 HG LEU A 15 15.828 1.762 -1.445 1.00 0.00 H new ATOM 0 HD11 LEU A 15 14.453 3.779 -1.883 1.00 0.00 H new ATOM 0 HD12 LEU A 15 15.668 4.095 -0.621 1.00 0.00 H new ATOM 0 HD13 LEU A 15 15.926 4.696 -2.276 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.951 2.168 -3.722 1.00 0.00 H new ATOM 0 HD22 LEU A 15 16.418 3.092 -4.124 1.00 0.00 H new ATOM 0 HD23 LEU A 15 16.530 1.349 -3.781 1.00 0.00 H new ATOM 195 N PHE A 16 20.005 1.858 -0.222 1.00 0.00 N ATOM 196 CA PHE A 16 21.323 2.021 0.368 1.00 0.00 C ATOM 197 C PHE A 16 21.975 0.667 0.594 1.00 0.00 C ATOM 198 O PHE A 16 23.194 0.534 0.512 1.00 0.00 O ATOM 199 CB PHE A 16 21.190 2.748 1.703 1.00 0.00 C ATOM 200 CG PHE A 16 22.537 2.802 2.373 1.00 0.00 C ATOM 201 CD1 PHE A 16 23.442 3.821 2.056 1.00 0.00 C ATOM 202 CD2 PHE A 16 22.884 1.821 3.308 1.00 0.00 C ATOM 203 CE1 PHE A 16 24.697 3.859 2.677 1.00 0.00 C ATOM 204 CE2 PHE A 16 24.137 1.859 3.930 1.00 0.00 C ATOM 205 CZ PHE A 16 25.044 2.879 3.615 1.00 0.00 C ATOM 0 H PHE A 16 19.231 2.026 0.420 1.00 0.00 H new ATOM 0 HA PHE A 16 21.946 2.601 -0.313 1.00 0.00 H new ATOM 0 HB2 PHE A 16 20.808 3.757 1.545 1.00 0.00 H new ATOM 0 HB3 PHE A 16 20.473 2.232 2.342 1.00 0.00 H new ATOM 0 HD1 PHE A 16 23.173 4.577 1.333 1.00 0.00 H new ATOM 0 HD2 PHE A 16 22.185 1.034 3.550 1.00 0.00 H new ATOM 0 HE1 PHE A 16 25.397 4.644 2.432 1.00 0.00 H new ATOM 0 HE2 PHE A 16 24.405 1.102 4.653 1.00 0.00 H new ATOM 0 HZ PHE A 16 26.011 2.910 4.096 1.00 0.00 H new ATOM 224 N ALA A 18 21.310 -1.837 -1.318 1.00 0.00 N ATOM 225 CA ALA A 18 21.449 -2.436 -2.648 1.00 0.00 C ATOM 226 C ALA A 18 22.881 -2.374 -3.196 1.00 0.00 C ATOM 227 O ALA A 18 23.363 -3.350 -3.770 1.00 0.00 O ATOM 228 CB ALA A 18 20.513 -1.726 -3.627 1.00 0.00 C ATOM 0 HA ALA A 18 21.188 -3.489 -2.545 1.00 0.00 H new ATOM 0 HB1 ALA A 18 20.616 -2.171 -4.617 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.483 -1.832 -3.287 1.00 0.00 H new ATOM 0 HB3 ALA A 18 20.772 -0.668 -3.676 1.00 0.00 H new ATOM 234 N LYS A 19 23.566 -1.244 -3.020 1.00 0.00 N ATOM 235 CA LYS A 19 24.937 -1.130 -3.514 1.00 0.00 C ATOM 236 C LYS A 19 25.903 -1.263 -2.358 1.00 0.00 C ATOM 237 O LYS A 19 26.984 -1.841 -2.484 1.00 0.00 O ATOM 238 CB LYS A 19 25.154 0.209 -4.227 1.00 0.00 C ATOM 239 CG LYS A 19 24.628 1.355 -3.362 1.00 0.00 C ATOM 240 CD LYS A 19 23.214 1.726 -3.812 1.00 0.00 C ATOM 241 CE LYS A 19 22.721 2.924 -3.000 1.00 0.00 C ATOM 242 NZ LYS A 19 21.351 3.301 -3.448 1.00 0.00 N1+ ATOM 0 H LYS A 19 23.205 -0.413 -2.551 1.00 0.00 H new ATOM 0 HA LYS A 19 25.115 -1.929 -4.233 1.00 0.00 H new ATOM 0 HB2 LYS A 19 26.215 0.354 -4.431 1.00 0.00 H new ATOM 0 HB3 LYS A 19 24.642 0.205 -5.189 1.00 0.00 H new ATOM 0 HG2 LYS A 19 24.621 1.060 -2.313 1.00 0.00 H new ATOM 0 HG3 LYS A 19 25.286 2.220 -3.446 1.00 0.00 H new ATOM 0 HD2 LYS A 19 23.210 1.967 -4.875 1.00 0.00 H new ATOM 0 HD3 LYS A 19 22.543 0.878 -3.675 1.00 0.00 H new ATOM 0 HE2 LYS A 19 22.713 2.678 -1.938 1.00 0.00 H new ATOM 0 HE3 LYS A 19 23.401 3.767 -3.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 20.937 3.973 -2.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 21.403 3.743 -4.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 20.756 2.450 -3.498 1.00 0.00 H new ATOM 256 N PHE A 20 25.482 -0.738 -1.223 1.00 0.00 N ATOM 257 CA PHE A 20 26.276 -0.802 -0.016 1.00 0.00 C ATOM 258 C PHE A 20 25.777 -1.955 0.835 1.00 0.00 C ATOM 259 O PHE A 20 24.799 -2.612 0.484 1.00 0.00 O ATOM 260 CB PHE A 20 26.173 0.511 0.764 1.00 0.00 C ATOM 261 CG PHE A 20 26.650 1.652 -0.104 1.00 0.00 C ATOM 262 CD1 PHE A 20 25.722 2.437 -0.800 1.00 0.00 C ATOM 263 CD2 PHE A 20 28.019 1.925 -0.214 1.00 0.00 C ATOM 264 CE1 PHE A 20 26.164 3.495 -1.604 1.00 0.00 C ATOM 265 CE2 PHE A 20 28.461 2.983 -1.018 1.00 0.00 C ATOM 266 CZ PHE A 20 27.533 3.768 -1.714 1.00 0.00 C ATOM 0 H PHE A 20 24.588 -0.260 -1.114 1.00 0.00 H new ATOM 0 HA PHE A 20 27.323 -0.959 -0.277 1.00 0.00 H new ATOM 0 HB2 PHE A 20 25.142 0.682 1.074 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.774 0.455 1.672 1.00 0.00 H new ATOM 0 HD1 PHE A 20 24.666 2.226 -0.717 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.735 1.319 0.322 1.00 0.00 H new ATOM 0 HE1 PHE A 20 25.448 4.101 -2.140 1.00 0.00 H new ATOM 0 HE2 PHE A 20 29.517 3.194 -1.101 1.00 0.00 H new ATOM 0 HZ PHE A 20 27.873 4.583 -2.335 1.00 0.00 H new ATOM 276 N CYS A 21 26.455 -2.201 1.937 1.00 0.00 N ATOM 277 CA CYS A 21 26.072 -3.281 2.838 1.00 0.00 C ATOM 278 C CYS A 21 25.957 -4.606 2.087 1.00 0.00 C ATOM 279 O CYS A 21 25.144 -4.688 1.181 1.00 0.00 O ATOM 280 CB CYS A 21 24.735 -2.942 3.514 1.00 0.00 C ATOM 281 SG CYS A 21 23.359 -3.351 2.410 1.00 0.00 S ATOM 282 OXT CYS A 21 26.687 -5.522 2.429 1.00 0.00 O ATOM 0 H CYS A 21 27.274 -1.671 2.235 1.00 0.00 H new ATOM 0 HA CYS A 21 26.847 -3.388 3.597 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.640 -3.496 4.448 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.705 -1.882 3.768 1.00 0.00 H new ATOM 0 HG CYS A 21 23.803 -3.488 1.196 1.00 0.00 H new