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+ -138:sc= 0 (180deg=-0.512) USER MOD Single : A 21 CYS SG : rot -37:sc= -1.87! USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 8 10.271 2.619 5.352 1.00 0.00 N ATOM 92 CA ILE A 8 11.198 3.711 5.638 1.00 0.00 C ATOM 93 C ILE A 8 12.602 3.182 5.928 1.00 0.00 C ATOM 94 O ILE A 8 13.592 3.730 5.444 1.00 0.00 O ATOM 95 CB ILE A 8 10.699 4.519 6.838 1.00 0.00 C ATOM 96 CG1 ILE A 8 9.412 5.258 6.461 1.00 0.00 C ATOM 97 CG2 ILE A 8 11.766 5.536 7.249 1.00 0.00 C ATOM 98 CD1 ILE A 8 9.705 6.254 5.336 1.00 0.00 C ATOM 0 HA ILE A 8 11.245 4.351 4.757 1.00 0.00 H new ATOM 0 HB ILE A 8 10.499 3.843 7.670 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.652 4.546 6.141 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.013 5.782 7.330 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.410 6.111 8.104 1.00 0.00 H new ATOM 0 HG22 ILE A 8 12.683 5.012 7.520 1.00 0.00 H new ATOM 0 HG23 ILE A 8 11.966 6.210 6.416 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.789 6.780 5.068 1.00 0.00 H new ATOM 0 HD12 ILE A 8 10.451 6.974 5.672 1.00 0.00 H new ATOM 0 HD13 ILE A 8 10.084 5.719 4.466 1.00 0.00 H new ATOM 110 N GLY A 9 12.683 2.122 6.725 1.00 0.00 N ATOM 111 CA GLY A 9 13.977 1.540 7.073 1.00 0.00 C ATOM 112 C GLY A 9 14.401 0.490 6.052 1.00 0.00 C ATOM 113 O GLY A 9 15.527 0.513 5.554 1.00 0.00 O ATOM 0 H GLY A 9 11.878 1.651 7.139 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.730 2.326 7.125 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.921 1.087 8.063 1.00 0.00 H new ATOM 117 N LEU A 10 13.493 -0.430 5.746 1.00 0.00 N ATOM 118 CA LEU A 10 13.781 -1.488 4.783 1.00 0.00 C ATOM 119 C LEU A 10 14.018 -0.903 3.393 1.00 0.00 C ATOM 120 O LEU A 10 14.831 -1.416 2.623 1.00 0.00 O ATOM 121 CB LEU A 10 12.619 -2.490 4.745 1.00 0.00 C ATOM 122 CG LEU A 10 11.637 -2.113 3.633 1.00 0.00 C ATOM 123 CD1 LEU A 10 12.194 -2.565 2.281 1.00 0.00 C ATOM 124 CD2 LEU A 10 10.293 -2.797 3.882 1.00 0.00 C ATOM 0 H LEU A 10 12.556 -0.465 6.148 1.00 0.00 H new ATOM 0 HA LEU A 10 14.688 -2.005 5.096 1.00 0.00 H new ATOM 0 HB2 LEU A 10 13.002 -3.497 4.577 1.00 0.00 H new ATOM 0 HB3 LEU A 10 12.106 -2.500 5.706 1.00 0.00 H new ATOM 0 HG LEU A 10 11.499 -1.032 3.626 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.493 -2.296 1.491 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.151 -2.076 2.100 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.335 -3.646 2.288 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.595 -2.527 3.089 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.431 -3.878 3.892 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.893 -2.474 4.843 1.00 0.00 H new ATOM 136 N GLY A 11 13.293 0.163 3.074 1.00 0.00 N ATOM 137 CA GLY A 11 13.423 0.800 1.767 1.00 0.00 C ATOM 138 C GLY A 11 14.851 1.251 1.510 1.00 0.00 C ATOM 139 O GLY A 11 15.401 1.012 0.438 1.00 0.00 O ATOM 0 H GLY A 11 12.614 0.602 3.696 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.114 0.103 0.988 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.753 1.658 1.710 1.00 0.00 H new ATOM 143 N VAL A 12 15.452 1.899 2.494 1.00 0.00 N ATOM 144 CA VAL A 12 16.819 2.367 2.342 1.00 0.00 C ATOM 145 C VAL A 12 17.764 1.178 2.193 1.00 0.00 C ATOM 146 O VAL A 12 18.705 1.210 1.407 1.00 0.00 O ATOM 147 CB VAL A 12 17.214 3.220 3.547 1.00 0.00 C ATOM 148 CG1 VAL A 12 17.885 2.348 4.612 1.00 0.00 C ATOM 149 CG2 VAL A 12 18.175 4.316 3.088 1.00 0.00 C ATOM 0 H VAL A 12 15.022 2.111 3.394 1.00 0.00 H new ATOM 0 HA VAL A 12 16.890 2.980 1.444 1.00 0.00 H new ATOM 0 HB VAL A 12 16.322 3.673 3.981 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.162 2.966 5.466 1.00 0.00 H new ATOM 0 HG12 VAL A 12 17.192 1.571 4.936 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.779 1.885 4.193 1.00 0.00 H new ATOM 0 HG21 VAL A 12 18.462 4.929 3.942 1.00 0.00 H new ATOM 0 HG22 VAL A 12 19.065 3.861 2.653 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.685 4.940 2.341 1.00 0.00 H new ATOM 159 N GLY A 13 17.499 0.123 2.955 1.00 0.00 N ATOM 160 CA GLY A 13 18.326 -1.076 2.895 1.00 0.00 C ATOM 161 C GLY A 13 18.234 -1.732 1.518 1.00 0.00 C ATOM 162 O GLY A 13 19.227 -2.204 0.975 1.00 0.00 O ATOM 0 H GLY A 13 16.724 0.073 3.617 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.363 -0.819 3.111 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.006 -1.782 3.661 1.00 0.00 H new ATOM 166 N ALA A 14 17.032 -1.759 0.955 1.00 0.00 N ATOM 167 CA ALA A 14 16.836 -2.360 -0.357 1.00 0.00 C ATOM 168 C ALA A 14 17.491 -1.511 -1.437 1.00 0.00 C ATOM 169 O ALA A 14 18.048 -2.032 -2.402 1.00 0.00 O ATOM 170 CB ALA A 14 15.344 -2.499 -0.650 1.00 0.00 C ATOM 0 H ALA A 14 16.188 -1.376 1.381 1.00 0.00 H new ATOM 0 HA ALA A 14 17.299 -3.347 -0.356 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.207 -2.949 -1.633 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.882 -3.133 0.107 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.877 -1.514 -0.633 1.00 0.00 H new ATOM 176 N LEU A 15 17.398 -0.198 -1.270 1.00 0.00 N ATOM 177 CA LEU A 15 17.960 0.739 -2.233 1.00 0.00 C ATOM 178 C LEU A 15 19.405 1.068 -1.890 1.00 0.00 C ATOM 179 O LEU A 15 20.321 0.808 -2.673 1.00 0.00 O ATOM 180 CB LEU A 15 17.139 2.022 -2.206 1.00 0.00 C ATOM 181 CG LEU A 15 15.656 1.669 -2.168 1.00 0.00 C ATOM 182 CD1 LEU A 15 14.877 2.840 -1.575 1.00 0.00 C ATOM 183 CD2 LEU A 15 15.154 1.383 -3.585 1.00 0.00 C ATOM 0 H LEU A 15 16.937 0.243 -0.474 1.00 0.00 H new ATOM 0 HA LEU A 15 17.932 0.284 -3.223 1.00 0.00 H new ATOM 0 HB2 LEU A 15 17.405 2.620 -1.334 1.00 0.00 H new ATOM 0 HB3 LEU A 15 17.358 2.627 -3.086 1.00 0.00 H new ATOM 0 HG LEU A 15 15.509 0.781 -1.553 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.816 2.593 -1.545 1.00 0.00 H new ATOM 0 HD12 LEU A 15 15.232 3.038 -0.564 1.00 0.00 H new ATOM 0 HD13 LEU A 15 15.026 3.726 -2.192 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.094 1.131 -3.552 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.298 2.266 -4.207 1.00 0.00 H new ATOM 0 HD23 LEU A 15 15.712 0.547 -4.007 1.00 0.00 H new ATOM 195 N PHE A 16 19.598 1.644 -0.710 1.00 0.00 N ATOM 196 CA PHE A 16 20.929 2.014 -0.257 1.00 0.00 C ATOM 197 C PHE A 16 21.712 0.783 0.169 1.00 0.00 C ATOM 198 O PHE A 16 22.927 0.731 0.007 1.00 0.00 O ATOM 199 CB PHE A 16 20.823 2.971 0.930 1.00 0.00 C ATOM 200 CG PHE A 16 22.206 3.257 1.463 1.00 0.00 C ATOM 201 CD1 PHE A 16 22.957 4.317 0.943 1.00 0.00 C ATOM 202 CD2 PHE A 16 22.738 2.452 2.477 1.00 0.00 C ATOM 203 CE1 PHE A 16 24.242 4.574 1.440 1.00 0.00 C ATOM 204 CE2 PHE A 16 24.021 2.708 2.974 1.00 0.00 C ATOM 205 CZ PHE A 16 24.774 3.770 2.456 1.00 0.00 C ATOM 0 H PHE A 16 18.850 1.864 -0.052 1.00 0.00 H new ATOM 0 HA PHE A 16 21.449 2.500 -1.083 1.00 0.00 H new ATOM 0 HB2 PHE A 16 20.340 3.898 0.623 1.00 0.00 H new ATOM 0 HB3 PHE A 16 20.203 2.532 1.712 1.00 0.00 H new ATOM 0 HD1 PHE A 16 22.547 4.937 0.159 1.00 0.00 H new ATOM 0 HD2 PHE A 16 22.158 1.633 2.876 1.00 0.00 H new ATOM 0 HE1 PHE A 16 24.822 5.392 1.039 1.00 0.00 H new ATOM 0 HE2 PHE A 16 24.431 2.087 3.757 1.00 0.00 H new ATOM 0 HZ PHE A 16 25.764 3.968 2.840 1.00 0.00 H new ATOM 224 N ALA A 18 21.222 -2.085 -1.165 1.00 0.00 N ATOM 225 CA ALA A 18 21.371 -2.890 -2.377 1.00 0.00 C ATOM 226 C ALA A 18 22.754 -2.735 -3.018 1.00 0.00 C ATOM 227 O ALA A 18 23.335 -3.710 -3.489 1.00 0.00 O ATOM 228 CB ALA A 18 20.301 -2.486 -3.396 1.00 0.00 C ATOM 0 HA ALA A 18 21.254 -3.934 -2.086 1.00 0.00 H new ATOM 0 HB1 ALA A 18 20.413 -3.087 -4.299 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.312 -2.652 -2.970 1.00 0.00 H new ATOM 0 HB3 ALA A 18 20.416 -1.431 -3.645 1.00 0.00 H new ATOM 234 N LYS A 19 23.275 -1.511 -3.044 1.00 0.00 N ATOM 235 CA LYS A 19 24.585 -1.268 -3.644 1.00 0.00 C ATOM 236 C LYS A 19 25.631 -1.085 -2.560 1.00 0.00 C ATOM 237 O LYS A 19 26.788 -1.481 -2.706 1.00 0.00 O ATOM 238 CB LYS A 19 24.524 -0.027 -4.541 1.00 0.00 C ATOM 239 CG LYS A 19 23.737 1.084 -3.841 1.00 0.00 C ATOM 240 CD LYS A 19 22.377 1.251 -4.524 1.00 0.00 C ATOM 241 CE LYS A 19 21.706 2.535 -4.028 1.00 0.00 C ATOM 242 NZ LYS A 19 22.314 3.711 -4.713 1.00 0.00 N1+ ATOM 0 H LYS A 19 22.818 -0.682 -2.663 1.00 0.00 H new ATOM 0 HA LYS A 19 24.863 -2.129 -4.252 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.533 0.318 -4.768 1.00 0.00 H new ATOM 0 HB3 LYS A 19 24.051 -0.277 -5.491 1.00 0.00 H new ATOM 0 HG2 LYS A 19 23.600 0.840 -2.788 1.00 0.00 H new ATOM 0 HG3 LYS A 19 24.294 2.020 -3.881 1.00 0.00 H new ATOM 0 HD2 LYS A 19 22.505 1.290 -5.606 1.00 0.00 H new ATOM 0 HD3 LYS A 19 21.743 0.391 -4.309 1.00 0.00 H new ATOM 0 HE2 LYS A 19 20.635 2.498 -4.227 1.00 0.00 H new ATOM 0 HE3 LYS A 19 21.826 2.627 -2.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 22.458 4.477 -4.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 23.230 3.438 -5.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 21.679 4.039 -5.469 1.00 0.00 H new ATOM 256 N PHE A 20 25.196 -0.480 -1.471 1.00 0.00 N ATOM 257 CA PHE A 20 26.052 -0.225 -0.332 1.00 0.00 C ATOM 258 C PHE A 20 25.767 -1.254 0.743 1.00 0.00 C ATOM 259 O PHE A 20 24.916 -2.121 0.563 1.00 0.00 O ATOM 260 CB PHE A 20 25.801 1.174 0.226 1.00 0.00 C ATOM 261 CG PHE A 20 26.034 2.198 -0.857 1.00 0.00 C ATOM 262 CD1 PHE A 20 24.946 2.729 -1.559 1.00 0.00 C ATOM 263 CD2 PHE A 20 27.335 2.615 -1.159 1.00 0.00 C ATOM 264 CE1 PHE A 20 25.160 3.681 -2.563 1.00 0.00 C ATOM 265 CE2 PHE A 20 27.549 3.567 -2.165 1.00 0.00 C ATOM 266 CZ PHE A 20 26.461 4.100 -2.865 1.00 0.00 C ATOM 0 H PHE A 20 24.238 -0.152 -1.353 1.00 0.00 H new ATOM 0 HA PHE A 20 27.093 -0.292 -0.650 1.00 0.00 H new ATOM 0 HB2 PHE A 20 24.780 1.250 0.599 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.464 1.365 1.070 1.00 0.00 H new ATOM 0 HD1 PHE A 20 23.942 2.405 -1.327 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.174 2.204 -0.617 1.00 0.00 H new ATOM 0 HE1 PHE A 20 24.321 4.092 -3.105 1.00 0.00 H new ATOM 0 HE2 PHE A 20 28.553 3.889 -2.400 1.00 0.00 H new ATOM 0 HZ PHE A 20 26.625 4.835 -3.639 1.00 0.00 H new ATOM 276 N CYS A 21 26.486 -1.156 1.845 1.00 0.00 N ATOM 277 CA CYS A 21 26.301 -2.081 2.959 1.00 0.00 C ATOM 278 C CYS A 21 26.406 -3.525 2.484 1.00 0.00 C ATOM 279 O CYS A 21 27.177 -3.771 1.571 1.00 0.00 O ATOM 280 CB CYS A 21 24.930 -1.839 3.617 1.00 0.00 C ATOM 281 SG CYS A 21 23.617 -2.619 2.638 1.00 0.00 S ATOM 282 OXT CYS A 21 25.728 -4.367 3.048 1.00 0.00 O ATOM 0 H CYS A 21 27.204 -0.448 1.998 1.00 0.00 H new ATOM 0 HA CYS A 21 27.088 -1.903 3.692 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.928 -2.244 4.629 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.743 -0.768 3.701 1.00 0.00 H new ATOM 0 HG CYS A 21 23.897 -2.511 1.373 1.00 0.00 H new