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= -2.78! (180deg=-3.24!) USER MOD Single : A 21 CYS SG : rot -10:sc= -2.1! USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 8 10.100 2.371 4.872 1.00 0.00 N ATOM 92 CA ILE A 8 10.489 3.712 5.302 1.00 0.00 C ATOM 93 C ILE A 8 11.854 3.706 5.989 1.00 0.00 C ATOM 94 O ILE A 8 12.687 4.575 5.735 1.00 0.00 O ATOM 95 CB ILE A 8 9.435 4.277 6.255 1.00 0.00 C ATOM 96 CG1 ILE A 8 8.136 4.526 5.484 1.00 0.00 C ATOM 97 CG2 ILE A 8 9.934 5.595 6.849 1.00 0.00 C ATOM 98 CD1 ILE A 8 7.005 4.825 6.470 1.00 0.00 C ATOM 0 HA ILE A 8 10.560 4.341 4.415 1.00 0.00 H new ATOM 0 HB ILE A 8 9.253 3.564 7.059 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.264 5.362 4.796 1.00 0.00 H new ATOM 0 HG13 ILE A 8 7.886 3.653 4.881 1.00 0.00 H new ATOM 0 HG21 ILE A 8 9.181 5.996 7.528 1.00 0.00 H new ATOM 0 HG22 ILE A 8 10.860 5.420 7.396 1.00 0.00 H new ATOM 0 HG23 ILE A 8 10.117 6.310 6.047 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.081 5.002 5.920 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.872 3.975 7.140 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.256 5.711 7.053 1.00 0.00 H new ATOM 110 N GLY A 9 12.077 2.731 6.865 1.00 0.00 N ATOM 111 CA GLY A 9 13.346 2.640 7.584 1.00 0.00 C ATOM 112 C GLY A 9 14.247 1.568 6.981 1.00 0.00 C ATOM 113 O GLY A 9 15.273 1.873 6.375 1.00 0.00 O ATOM 0 H GLY A 9 11.404 1.999 7.093 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.854 3.604 7.554 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.157 2.412 8.633 1.00 0.00 H new ATOM 117 N LEU A 10 13.852 0.311 7.149 1.00 0.00 N ATOM 118 CA LEU A 10 14.625 -0.802 6.613 1.00 0.00 C ATOM 119 C LEU A 10 14.682 -0.728 5.093 1.00 0.00 C ATOM 120 O LEU A 10 15.672 -1.123 4.476 1.00 0.00 O ATOM 121 CB LEU A 10 13.998 -2.132 7.055 1.00 0.00 C ATOM 122 CG LEU A 10 12.999 -2.624 6.000 1.00 0.00 C ATOM 123 CD1 LEU A 10 13.749 -3.224 4.807 1.00 0.00 C ATOM 124 CD2 LEU A 10 12.097 -3.694 6.620 1.00 0.00 C ATOM 0 H LEU A 10 13.006 0.039 7.649 1.00 0.00 H new ATOM 0 HA LEU A 10 15.642 -0.741 6.999 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.778 -2.879 7.203 1.00 0.00 H new ATOM 0 HB3 LEU A 10 13.493 -2.004 8.012 1.00 0.00 H new ATOM 0 HG LEU A 10 12.396 -1.783 5.657 1.00 0.00 H new ATOM 0 HD11 LEU A 10 13.032 -3.571 4.063 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.394 -2.465 4.363 1.00 0.00 H new ATOM 0 HD13 LEU A 10 14.356 -4.064 5.144 1.00 0.00 H new ATOM 0 HD21 LEU A 10 11.385 -4.047 5.874 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.707 -4.530 6.963 1.00 0.00 H new ATOM 0 HD23 LEU A 10 11.556 -3.269 7.465 1.00 0.00 H new ATOM 136 N GLY A 11 13.607 -0.231 4.499 1.00 0.00 N ATOM 137 CA GLY A 11 13.529 -0.120 3.051 1.00 0.00 C ATOM 138 C GLY A 11 14.837 0.384 2.462 1.00 0.00 C ATOM 139 O GLY A 11 15.211 0.011 1.353 1.00 0.00 O ATOM 0 H GLY A 11 12.780 0.100 4.996 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.286 -1.092 2.623 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.721 0.559 2.780 1.00 0.00 H new ATOM 143 N VAL A 12 15.531 1.227 3.211 1.00 0.00 N ATOM 144 CA VAL A 12 16.800 1.765 2.747 1.00 0.00 C ATOM 145 C VAL A 12 17.796 0.634 2.527 1.00 0.00 C ATOM 146 O VAL A 12 18.566 0.657 1.573 1.00 0.00 O ATOM 147 CB VAL A 12 17.351 2.754 3.775 1.00 0.00 C ATOM 148 CG1 VAL A 12 17.513 2.048 5.120 1.00 0.00 C ATOM 149 CG2 VAL A 12 18.713 3.273 3.308 1.00 0.00 C ATOM 0 H VAL A 12 15.241 1.551 4.134 1.00 0.00 H new ATOM 0 HA VAL A 12 16.642 2.285 1.802 1.00 0.00 H new ATOM 0 HB VAL A 12 16.660 3.591 3.880 1.00 0.00 H new ATOM 0 HG11 VAL A 12 17.906 2.751 5.855 1.00 0.00 H new ATOM 0 HG12 VAL A 12 16.545 1.676 5.455 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.204 1.212 5.011 1.00 0.00 H new ATOM 0 HG21 VAL A 12 19.105 3.978 4.041 1.00 0.00 H new ATOM 0 HG22 VAL A 12 19.404 2.437 3.203 1.00 0.00 H new ATOM 0 HG23 VAL A 12 18.601 3.774 2.347 1.00 0.00 H new ATOM 159 N GLY A 13 17.769 -0.361 3.410 1.00 0.00 N ATOM 160 CA GLY A 13 18.673 -1.501 3.283 1.00 0.00 C ATOM 161 C GLY A 13 18.331 -2.324 2.042 1.00 0.00 C ATOM 162 O GLY A 13 19.209 -2.683 1.257 1.00 0.00 O ATOM 0 H GLY A 13 17.140 -0.402 4.212 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.703 -1.150 3.220 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.603 -2.128 4.172 1.00 0.00 H new ATOM 166 N ALA A 14 17.049 -2.612 1.862 1.00 0.00 N ATOM 167 CA ALA A 14 16.610 -3.381 0.703 1.00 0.00 C ATOM 168 C ALA A 14 16.797 -2.562 -0.565 1.00 0.00 C ATOM 169 O ALA A 14 17.182 -3.082 -1.612 1.00 0.00 O ATOM 170 CB ALA A 14 15.136 -3.761 0.854 1.00 0.00 C ATOM 0 H ALA A 14 16.301 -2.329 2.495 1.00 0.00 H new ATOM 0 HA ALA A 14 17.210 -4.289 0.637 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.817 -4.335 -0.016 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.006 -4.363 1.753 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.533 -2.856 0.933 1.00 0.00 H new ATOM 176 N LEU A 15 16.514 -1.272 -0.450 1.00 0.00 N ATOM 177 CA LEU A 15 16.636 -0.352 -1.571 1.00 0.00 C ATOM 178 C LEU A 15 18.061 0.175 -1.690 1.00 0.00 C ATOM 179 O LEU A 15 18.783 -0.149 -2.633 1.00 0.00 O ATOM 180 CB LEU A 15 15.671 0.817 -1.361 1.00 0.00 C ATOM 181 CG LEU A 15 16.106 2.020 -2.195 1.00 0.00 C ATOM 182 CD1 LEU A 15 14.960 2.439 -3.112 1.00 0.00 C ATOM 183 CD2 LEU A 15 16.462 3.179 -1.261 1.00 0.00 C ATOM 0 H LEU A 15 16.196 -0.837 0.416 1.00 0.00 H new ATOM 0 HA LEU A 15 16.391 -0.882 -2.491 1.00 0.00 H new ATOM 0 HB2 LEU A 15 14.661 0.518 -1.641 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.642 1.089 -0.306 1.00 0.00 H new ATOM 0 HG LEU A 15 16.976 1.756 -2.797 1.00 0.00 H new ATOM 0 HD11 LEU A 15 15.267 3.298 -3.709 1.00 0.00 H new ATOM 0 HD12 LEU A 15 14.702 1.612 -3.773 1.00 0.00 H new ATOM 0 HD13 LEU A 15 14.092 2.707 -2.510 1.00 0.00 H new ATOM 0 HD21 LEU A 15 16.773 4.040 -1.852 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.590 3.445 -0.663 1.00 0.00 H new ATOM 0 HD23 LEU A 15 17.276 2.878 -0.602 1.00 0.00 H new ATOM 195 N PHE A 16 18.449 1.004 -0.731 1.00 0.00 N ATOM 196 CA PHE A 16 19.781 1.596 -0.727 1.00 0.00 C ATOM 197 C PHE A 16 20.842 0.583 -0.304 1.00 0.00 C ATOM 198 O PHE A 16 21.995 0.672 -0.727 1.00 0.00 O ATOM 199 CB PHE A 16 19.809 2.785 0.231 1.00 0.00 C ATOM 200 CG PHE A 16 21.240 3.158 0.527 1.00 0.00 C ATOM 201 CD1 PHE A 16 21.921 4.050 -0.308 1.00 0.00 C ATOM 202 CD2 PHE A 16 21.887 2.602 1.636 1.00 0.00 C ATOM 203 CE1 PHE A 16 23.250 4.390 -0.031 1.00 0.00 C ATOM 204 CE2 PHE A 16 23.216 2.942 1.913 1.00 0.00 C ATOM 205 CZ PHE A 16 23.898 3.835 1.079 1.00 0.00 C ATOM 0 H PHE A 16 17.861 1.282 0.055 1.00 0.00 H new ATOM 0 HA PHE A 16 20.007 1.924 -1.742 1.00 0.00 H new ATOM 0 HB2 PHE A 16 19.284 3.633 -0.209 1.00 0.00 H new ATOM 0 HB3 PHE A 16 19.289 2.533 1.155 1.00 0.00 H new ATOM 0 HD1 PHE A 16 21.422 4.476 -1.166 1.00 0.00 H new ATOM 0 HD2 PHE A 16 21.361 1.911 2.278 1.00 0.00 H new ATOM 0 HE1 PHE A 16 23.776 5.081 -0.674 1.00 0.00 H new ATOM 0 HE2 PHE A 16 23.715 2.515 2.770 1.00 0.00 H new ATOM 0 HZ PHE A 16 24.924 4.096 1.292 1.00 0.00 H new ATOM 224 N ALA A 18 20.866 -2.358 -1.165 1.00 0.00 N ATOM 225 CA ALA A 18 21.029 -3.273 -2.297 1.00 0.00 C ATOM 226 C ALA A 18 22.271 -2.963 -3.135 1.00 0.00 C ATOM 227 O ALA A 18 22.987 -3.878 -3.541 1.00 0.00 O ATOM 228 CB ALA A 18 19.789 -3.192 -3.190 1.00 0.00 C ATOM 0 HA ALA A 18 21.154 -4.276 -1.889 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.904 -3.871 -4.035 1.00 0.00 H new ATOM 0 HB2 ALA A 18 18.907 -3.475 -2.615 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.671 -2.173 -3.557 1.00 0.00 H new ATOM 234 N LYS A 19 22.536 -1.685 -3.392 1.00 0.00 N ATOM 235 CA LYS A 19 23.708 -1.314 -4.179 1.00 0.00 C ATOM 236 C LYS A 19 24.788 -0.791 -3.257 1.00 0.00 C ATOM 237 O LYS A 19 25.982 -1.004 -3.470 1.00 0.00 O ATOM 238 CB LYS A 19 23.349 -0.238 -5.208 1.00 0.00 C ATOM 239 CG LYS A 19 22.104 0.526 -4.752 1.00 0.00 C ATOM 240 CD LYS A 19 20.848 -0.235 -5.178 1.00 0.00 C ATOM 241 CE LYS A 19 19.660 0.729 -5.217 1.00 0.00 C ATOM 242 NZ LYS A 19 19.666 1.576 -3.990 1.00 0.00 N1+ ATOM 0 H LYS A 19 21.966 -0.901 -3.073 1.00 0.00 H new ATOM 0 HA LYS A 19 24.068 -2.196 -4.709 1.00 0.00 H new ATOM 0 HB2 LYS A 19 24.184 0.452 -5.332 1.00 0.00 H new ATOM 0 HB3 LYS A 19 23.168 -0.698 -6.180 1.00 0.00 H new ATOM 0 HG2 LYS A 19 22.117 0.648 -3.669 1.00 0.00 H new ATOM 0 HG3 LYS A 19 22.100 1.526 -5.186 1.00 0.00 H new ATOM 0 HD2 LYS A 19 20.997 -0.686 -6.159 1.00 0.00 H new ATOM 0 HD3 LYS A 19 20.648 -1.049 -4.481 1.00 0.00 H new ATOM 0 HE2 LYS A 19 19.717 1.357 -6.106 1.00 0.00 H new ATOM 0 HE3 LYS A 19 18.726 0.170 -5.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 18.775 2.109 -3.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 19.763 0.970 -3.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 20.465 2.241 -4.031 1.00 0.00 H new ATOM 256 N PHE A 20 24.335 -0.106 -2.225 1.00 0.00 N ATOM 257 CA PHE A 20 25.216 0.468 -1.231 1.00 0.00 C ATOM 258 C PHE A 20 25.280 -0.448 -0.023 1.00 0.00 C ATOM 259 O PHE A 20 24.613 -1.479 0.015 1.00 0.00 O ATOM 260 CB PHE A 20 24.706 1.848 -0.814 1.00 0.00 C ATOM 261 CG PHE A 20 24.659 2.749 -2.023 1.00 0.00 C ATOM 262 CD1 PHE A 20 23.469 2.884 -2.746 1.00 0.00 C ATOM 263 CD2 PHE A 20 25.805 3.449 -2.420 1.00 0.00 C ATOM 264 CE1 PHE A 20 23.424 3.720 -3.869 1.00 0.00 C ATOM 265 CE2 PHE A 20 25.759 4.285 -3.543 1.00 0.00 C ATOM 266 CZ PHE A 20 24.568 4.421 -4.267 1.00 0.00 C ATOM 0 H PHE A 20 23.345 0.067 -2.053 1.00 0.00 H new ATOM 0 HA PHE A 20 26.214 0.577 -1.655 1.00 0.00 H new ATOM 0 HB2 PHE A 20 23.714 1.763 -0.371 1.00 0.00 H new ATOM 0 HB3 PHE A 20 25.359 2.275 -0.053 1.00 0.00 H new ATOM 0 HD1 PHE A 20 22.586 2.344 -2.439 1.00 0.00 H new ATOM 0 HD2 PHE A 20 26.723 3.344 -1.861 1.00 0.00 H new ATOM 0 HE1 PHE A 20 22.506 3.824 -4.428 1.00 0.00 H new ATOM 0 HE2 PHE A 20 26.642 4.825 -3.851 1.00 0.00 H new ATOM 0 HZ PHE A 20 24.532 5.067 -5.132 1.00 0.00 H new ATOM 276 N CYS A 21 26.091 -0.068 0.948 1.00 0.00 N ATOM 277 CA CYS A 21 26.243 -0.854 2.168 1.00 0.00 C ATOM 278 C CYS A 21 26.588 -2.305 1.844 1.00 0.00 C ATOM 279 O CYS A 21 25.792 -2.953 1.186 1.00 0.00 O ATOM 280 CB CYS A 21 24.949 -0.796 2.991 1.00 0.00 C ATOM 281 SG CYS A 21 23.728 -1.944 2.302 1.00 0.00 S ATOM 282 OXT CYS A 21 27.645 -2.748 2.262 1.00 0.00 O ATOM 0 H CYS A 21 26.657 0.780 0.919 1.00 0.00 H new ATOM 0 HA CYS A 21 27.062 -0.429 2.749 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.157 -1.053 4.030 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.550 0.218 2.987 1.00 0.00 H new ATOM 0 HG CYS A 21 24.149 -2.388 1.155 1.00 0.00 H new