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+ -170:sc= 0.374 (180deg=0.255!) USER MOD Single : A 21 CYS SG : rot -37:sc= -1.16! USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 8 10.605 2.984 5.017 1.00 0.00 N ATOM 92 CA ILE A 8 11.668 3.970 5.185 1.00 0.00 C ATOM 93 C ILE A 8 13.010 3.286 5.431 1.00 0.00 C ATOM 94 O ILE A 8 14.028 3.673 4.858 1.00 0.00 O ATOM 95 CB ILE A 8 11.341 4.899 6.355 1.00 0.00 C ATOM 96 CG1 ILE A 8 10.135 5.767 5.992 1.00 0.00 C ATOM 97 CG2 ILE A 8 12.545 5.795 6.649 1.00 0.00 C ATOM 98 CD1 ILE A 8 9.639 6.499 7.240 1.00 0.00 C ATOM 0 HA ILE A 8 11.739 4.554 4.267 1.00 0.00 H new ATOM 0 HB ILE A 8 11.109 4.304 7.238 1.00 0.00 H new ATOM 0 HG12 ILE A 8 10.410 6.486 5.221 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.338 5.147 5.580 1.00 0.00 H new ATOM 0 HG21 ILE A 8 12.311 6.457 7.483 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.405 5.176 6.907 1.00 0.00 H new ATOM 0 HG23 ILE A 8 12.779 6.391 5.767 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.780 7.118 6.982 1.00 0.00 H new ATOM 0 HD12 ILE A 8 9.347 5.771 7.997 1.00 0.00 H new ATOM 0 HD13 ILE A 8 10.436 7.131 7.632 1.00 0.00 H new ATOM 110 N GLY A 9 13.006 2.269 6.287 1.00 0.00 N ATOM 111 CA GLY A 9 14.234 1.544 6.598 1.00 0.00 C ATOM 112 C GLY A 9 14.414 0.343 5.676 1.00 0.00 C ATOM 113 O GLY A 9 15.515 0.075 5.197 1.00 0.00 O ATOM 0 H GLY A 9 12.176 1.930 6.773 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.089 2.213 6.499 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.209 1.209 7.635 1.00 0.00 H new ATOM 117 N LEU A 10 13.326 -0.379 5.434 1.00 0.00 N ATOM 118 CA LEU A 10 13.369 -1.549 4.573 1.00 0.00 C ATOM 119 C LEU A 10 13.769 -1.161 3.154 1.00 0.00 C ATOM 120 O LEU A 10 14.603 -1.819 2.531 1.00 0.00 O ATOM 121 CB LEU A 10 11.992 -2.210 4.558 1.00 0.00 C ATOM 122 CG LEU A 10 12.001 -3.409 3.612 1.00 0.00 C ATOM 123 CD1 LEU A 10 11.965 -2.921 2.162 1.00 0.00 C ATOM 124 CD2 LEU A 10 13.266 -4.239 3.844 1.00 0.00 C ATOM 0 H LEU A 10 12.406 -0.173 5.823 1.00 0.00 H new ATOM 0 HA LEU A 10 14.112 -2.246 4.960 1.00 0.00 H new ATOM 0 HB2 LEU A 10 11.722 -2.532 5.564 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.237 -1.491 4.240 1.00 0.00 H new ATOM 0 HG LEU A 10 11.124 -4.027 3.806 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.972 -3.779 1.489 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.059 -2.337 1.997 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.838 -2.299 1.966 1.00 0.00 H new ATOM 0 HD21 LEU A 10 13.269 -5.094 3.168 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.145 -3.623 3.655 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.285 -4.592 4.875 1.00 0.00 H new ATOM 136 N GLY A 11 13.172 -0.087 2.652 1.00 0.00 N ATOM 137 CA GLY A 11 13.476 0.385 1.306 1.00 0.00 C ATOM 138 C GLY A 11 14.916 0.859 1.226 1.00 0.00 C ATOM 139 O GLY A 11 15.590 0.676 0.214 1.00 0.00 O ATOM 0 H GLY A 11 12.479 0.470 3.152 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.309 -0.416 0.586 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.803 1.199 1.038 1.00 0.00 H new ATOM 143 N VAL A 12 15.383 1.465 2.308 1.00 0.00 N ATOM 144 CA VAL A 12 16.748 1.961 2.360 1.00 0.00 C ATOM 145 C VAL A 12 17.730 0.808 2.188 1.00 0.00 C ATOM 146 O VAL A 12 18.673 0.898 1.407 1.00 0.00 O ATOM 147 CB VAL A 12 16.985 2.655 3.701 1.00 0.00 C ATOM 148 CG1 VAL A 12 18.477 2.898 3.898 1.00 0.00 C ATOM 149 CG2 VAL A 12 16.247 3.996 3.717 1.00 0.00 C ATOM 0 H VAL A 12 14.840 1.624 3.156 1.00 0.00 H new ATOM 0 HA VAL A 12 16.903 2.675 1.551 1.00 0.00 H new ATOM 0 HB VAL A 12 16.613 2.021 4.506 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.642 3.393 4.855 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.006 1.945 3.887 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.852 3.530 3.093 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.415 4.492 4.673 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.620 4.627 2.910 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.179 3.825 3.579 1.00 0.00 H new ATOM 159 N GLY A 13 17.495 -0.279 2.910 1.00 0.00 N ATOM 160 CA GLY A 13 18.365 -1.443 2.810 1.00 0.00 C ATOM 161 C GLY A 13 18.270 -2.070 1.422 1.00 0.00 C ATOM 162 O GLY A 13 19.269 -2.508 0.854 1.00 0.00 O ATOM 0 H GLY A 13 16.719 -0.380 3.564 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.395 -1.151 3.013 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.087 -2.177 3.566 1.00 0.00 H new ATOM 166 N ALA A 14 17.057 -2.107 0.881 1.00 0.00 N ATOM 167 CA ALA A 14 16.835 -2.676 -0.441 1.00 0.00 C ATOM 168 C ALA A 14 17.445 -1.787 -1.515 1.00 0.00 C ATOM 169 O ALA A 14 17.999 -2.269 -2.503 1.00 0.00 O ATOM 170 CB ALA A 14 15.333 -2.825 -0.692 1.00 0.00 C ATOM 0 H ALA A 14 16.216 -1.751 1.336 1.00 0.00 H new ATOM 0 HA ALA A 14 17.313 -3.655 -0.483 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.170 -3.251 -1.682 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.902 -3.484 0.062 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.856 -1.847 -0.635 1.00 0.00 H new ATOM 176 N LEU A 15 17.318 -0.484 -1.314 1.00 0.00 N ATOM 177 CA LEU A 15 17.833 0.491 -2.264 1.00 0.00 C ATOM 178 C LEU A 15 19.237 0.927 -1.894 1.00 0.00 C ATOM 179 O LEU A 15 20.194 0.705 -2.636 1.00 0.00 O ATOM 180 CB LEU A 15 16.931 1.714 -2.245 1.00 0.00 C ATOM 181 CG LEU A 15 15.494 1.288 -2.500 1.00 0.00 C ATOM 182 CD1 LEU A 15 14.584 2.503 -2.372 1.00 0.00 C ATOM 183 CD2 LEU A 15 15.368 0.701 -3.909 1.00 0.00 C ATOM 0 H LEU A 15 16.861 -0.076 -0.498 1.00 0.00 H new ATOM 0 HA LEU A 15 17.856 0.032 -3.252 1.00 0.00 H new ATOM 0 HB2 LEU A 15 17.006 2.220 -1.282 1.00 0.00 H new ATOM 0 HB3 LEU A 15 17.251 2.427 -3.005 1.00 0.00 H new ATOM 0 HG LEU A 15 15.204 0.531 -1.771 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.551 2.205 -2.554 1.00 0.00 H new ATOM 0 HD12 LEU A 15 14.671 2.918 -1.368 1.00 0.00 H new ATOM 0 HD13 LEU A 15 14.878 3.256 -3.103 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.336 0.398 -4.086 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.656 1.453 -4.644 1.00 0.00 H new ATOM 0 HD23 LEU A 15 16.022 -0.166 -4.002 1.00 0.00 H new ATOM 195 N PHE A 16 19.341 1.563 -0.738 1.00 0.00 N ATOM 196 CA PHE A 16 20.617 2.053 -0.255 1.00 0.00 C ATOM 197 C PHE A 16 21.475 0.901 0.243 1.00 0.00 C ATOM 198 O PHE A 16 22.700 0.946 0.155 1.00 0.00 O ATOM 199 CB PHE A 16 20.377 3.043 0.879 1.00 0.00 C ATOM 200 CG PHE A 16 21.702 3.455 1.469 1.00 0.00 C ATOM 201 CD1 PHE A 16 22.454 4.470 0.869 1.00 0.00 C ATOM 202 CD2 PHE A 16 22.179 2.812 2.617 1.00 0.00 C ATOM 203 CE1 PHE A 16 23.686 4.844 1.418 1.00 0.00 C ATOM 204 CE2 PHE A 16 23.411 3.186 3.167 1.00 0.00 C ATOM 205 CZ PHE A 16 24.164 4.202 2.567 1.00 0.00 C ATOM 0 H PHE A 16 18.554 1.751 -0.117 1.00 0.00 H new ATOM 0 HA PHE A 16 21.141 2.547 -1.073 1.00 0.00 H new ATOM 0 HB2 PHE A 16 19.844 3.918 0.507 1.00 0.00 H new ATOM 0 HB3 PHE A 16 19.749 2.590 1.646 1.00 0.00 H new ATOM 0 HD1 PHE A 16 22.085 4.965 -0.017 1.00 0.00 H new ATOM 0 HD2 PHE A 16 21.597 2.028 3.078 1.00 0.00 H new ATOM 0 HE1 PHE A 16 24.268 5.628 0.956 1.00 0.00 H new ATOM 0 HE2 PHE A 16 23.780 2.691 4.053 1.00 0.00 H new ATOM 0 HZ PHE A 16 25.114 4.491 2.991 1.00 0.00 H new ATOM 224 N ALA A 18 21.235 -2.022 -1.056 1.00 0.00 N ATOM 225 CA ALA A 18 21.475 -2.860 -2.235 1.00 0.00 C ATOM 226 C ALA A 18 22.874 -2.674 -2.834 1.00 0.00 C ATOM 227 O ALA A 18 23.516 -3.653 -3.212 1.00 0.00 O ATOM 228 CB ALA A 18 20.429 -2.543 -3.303 1.00 0.00 C ATOM 0 HA ALA A 18 21.401 -3.897 -1.906 1.00 0.00 H new ATOM 0 HB1 ALA A 18 20.605 -3.165 -4.181 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.433 -2.746 -2.909 1.00 0.00 H new ATOM 0 HB3 ALA A 18 20.501 -1.492 -3.582 1.00 0.00 H new ATOM 234 N LYS A 19 23.355 -1.434 -2.922 1.00 0.00 N ATOM 235 CA LYS A 19 24.684 -1.194 -3.480 1.00 0.00 C ATOM 236 C LYS A 19 25.663 -0.928 -2.358 1.00 0.00 C ATOM 237 O LYS A 19 26.826 -1.328 -2.410 1.00 0.00 O ATOM 238 CB LYS A 19 24.665 -0.009 -4.449 1.00 0.00 C ATOM 239 CG LYS A 19 23.864 1.146 -3.847 1.00 0.00 C ATOM 240 CD LYS A 19 22.450 1.143 -4.430 1.00 0.00 C ATOM 241 CE LYS A 19 21.678 2.351 -3.899 1.00 0.00 C ATOM 242 NZ LYS A 19 20.320 2.380 -4.513 1.00 0.00 N1+ ATOM 0 H LYS A 19 22.856 -0.597 -2.621 1.00 0.00 H new ATOM 0 HA LYS A 19 24.994 -2.080 -4.034 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.684 0.315 -4.660 1.00 0.00 H new ATOM 0 HB3 LYS A 19 24.224 -0.312 -5.399 1.00 0.00 H new ATOM 0 HG2 LYS A 19 23.822 1.047 -2.762 1.00 0.00 H new ATOM 0 HG3 LYS A 19 24.356 2.095 -4.062 1.00 0.00 H new ATOM 0 HD2 LYS A 19 22.494 1.176 -5.519 1.00 0.00 H new ATOM 0 HD3 LYS A 19 21.935 0.221 -4.159 1.00 0.00 H new ATOM 0 HE2 LYS A 19 21.597 2.296 -2.813 1.00 0.00 H new ATOM 0 HE3 LYS A 19 22.214 3.271 -4.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 19.857 3.284 -4.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 20.403 2.281 -5.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 19.751 1.596 -4.135 1.00 0.00 H new ATOM 256 N PHE A 20 25.161 -0.265 -1.334 1.00 0.00 N ATOM 257 CA PHE A 20 25.957 0.051 -0.170 1.00 0.00 C ATOM 258 C PHE A 20 25.647 -0.959 0.920 1.00 0.00 C ATOM 259 O PHE A 20 24.784 -1.820 0.750 1.00 0.00 O ATOM 260 CB PHE A 20 25.651 1.468 0.321 1.00 0.00 C ATOM 261 CG PHE A 20 26.031 2.462 -0.751 1.00 0.00 C ATOM 262 CD1 PHE A 20 25.075 2.886 -1.681 1.00 0.00 C ATOM 263 CD2 PHE A 20 27.339 2.958 -0.816 1.00 0.00 C ATOM 264 CE1 PHE A 20 25.426 3.806 -2.677 1.00 0.00 C ATOM 265 CE2 PHE A 20 27.690 3.878 -1.811 1.00 0.00 C ATOM 266 CZ PHE A 20 26.734 4.302 -2.742 1.00 0.00 C ATOM 0 H PHE A 20 24.197 0.066 -1.288 1.00 0.00 H new ATOM 0 HA PHE A 20 27.015 0.005 -0.429 1.00 0.00 H new ATOM 0 HB2 PHE A 20 24.592 1.561 0.560 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.204 1.675 1.237 1.00 0.00 H new ATOM 0 HD1 PHE A 20 24.066 2.504 -1.631 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.077 2.631 -0.099 1.00 0.00 H new ATOM 0 HE1 PHE A 20 24.688 4.133 -3.395 1.00 0.00 H new ATOM 0 HE2 PHE A 20 28.699 4.261 -1.861 1.00 0.00 H new ATOM 0 HZ PHE A 20 27.005 5.011 -3.510 1.00 0.00 H new ATOM 276 N CYS A 21 26.358 -0.862 2.023 1.00 0.00 N ATOM 277 CA CYS A 21 26.144 -1.780 3.135 1.00 0.00 C ATOM 278 C CYS A 21 26.184 -3.225 2.649 1.00 0.00 C ATOM 279 O CYS A 21 26.677 -3.448 1.557 1.00 0.00 O ATOM 280 CB CYS A 21 24.786 -1.495 3.783 1.00 0.00 C ATOM 281 SG CYS A 21 23.479 -2.343 2.857 1.00 0.00 S ATOM 282 OXT CYS A 21 25.722 -4.086 3.379 1.00 0.00 O ATOM 0 H CYS A 21 27.085 -0.164 2.179 1.00 0.00 H new ATOM 0 HA CYS A 21 26.938 -1.634 3.867 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.789 -1.832 4.819 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.597 -0.422 3.798 1.00 0.00 H new ATOM 0 HG CYS A 21 23.759 -2.316 1.588 1.00 0.00 H new