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+ 150:sc= 0.44 (180deg=-0.557) USER MOD Single : A 21 CYS SG : rot -29:sc= -2.82! USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 8 10.241 2.595 5.085 1.00 0.00 N ATOM 92 CA ILE A 8 10.818 3.888 5.449 1.00 0.00 C ATOM 93 C ILE A 8 12.013 3.710 6.380 1.00 0.00 C ATOM 94 O ILE A 8 13.049 4.350 6.205 1.00 0.00 O ATOM 95 CB ILE A 8 9.760 4.751 6.138 1.00 0.00 C ATOM 96 CG1 ILE A 8 8.669 5.126 5.132 1.00 0.00 C ATOM 97 CG2 ILE A 8 10.412 6.024 6.678 1.00 0.00 C ATOM 98 CD1 ILE A 8 9.275 5.981 4.018 1.00 0.00 C ATOM 0 HA ILE A 8 11.158 4.379 4.537 1.00 0.00 H new ATOM 0 HB ILE A 8 9.317 4.191 6.962 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.222 4.225 4.711 1.00 0.00 H new ATOM 0 HG13 ILE A 8 7.871 5.674 5.632 1.00 0.00 H new ATOM 0 HG21 ILE A 8 9.658 6.639 7.169 1.00 0.00 H new ATOM 0 HG22 ILE A 8 11.188 5.759 7.396 1.00 0.00 H new ATOM 0 HG23 ILE A 8 10.856 6.583 5.854 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.499 6.248 3.301 1.00 0.00 H new ATOM 0 HD12 ILE A 8 9.701 6.888 4.447 1.00 0.00 H new ATOM 0 HD13 ILE A 8 10.058 5.417 3.511 1.00 0.00 H new ATOM 110 N GLY A 9 11.861 2.836 7.369 1.00 0.00 N ATOM 111 CA GLY A 9 12.935 2.584 8.321 1.00 0.00 C ATOM 112 C GLY A 9 14.037 1.745 7.689 1.00 0.00 C ATOM 113 O GLY A 9 14.805 2.232 6.860 1.00 0.00 O ATOM 0 H GLY A 9 11.012 2.295 7.531 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.348 3.531 8.668 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.537 2.070 9.196 1.00 0.00 H new ATOM 117 N LEU A 10 14.104 0.480 8.086 1.00 0.00 N ATOM 118 CA LEU A 10 15.116 -0.423 7.554 1.00 0.00 C ATOM 119 C LEU A 10 14.959 -0.558 6.046 1.00 0.00 C ATOM 120 O LEU A 10 15.929 -0.799 5.332 1.00 0.00 O ATOM 121 CB LEU A 10 14.993 -1.801 8.215 1.00 0.00 C ATOM 122 CG LEU A 10 14.111 -2.714 7.356 1.00 0.00 C ATOM 123 CD1 LEU A 10 14.919 -3.233 6.161 1.00 0.00 C ATOM 124 CD2 LEU A 10 13.625 -3.895 8.198 1.00 0.00 C ATOM 0 H LEU A 10 13.475 0.059 8.769 1.00 0.00 H new ATOM 0 HA LEU A 10 16.101 -0.011 7.772 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.981 -2.245 8.337 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.564 -1.699 9.212 1.00 0.00 H new ATOM 0 HG LEU A 10 13.252 -2.150 6.993 1.00 0.00 H new ATOM 0 HD11 LEU A 10 14.291 -3.882 5.551 1.00 0.00 H new ATOM 0 HD12 LEU A 10 15.262 -2.391 5.560 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.780 -3.796 6.521 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.998 -4.544 7.587 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.483 -4.459 8.563 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.047 -3.525 9.045 1.00 0.00 H new ATOM 136 N GLY A 11 13.729 -0.416 5.575 1.00 0.00 N ATOM 137 CA GLY A 11 13.447 -0.533 4.153 1.00 0.00 C ATOM 138 C GLY A 11 14.555 0.101 3.316 1.00 0.00 C ATOM 139 O GLY A 11 14.706 -0.206 2.134 1.00 0.00 O ATOM 0 H GLY A 11 12.913 -0.220 6.155 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.342 -1.585 3.886 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.496 -0.051 3.927 1.00 0.00 H new ATOM 143 N VAL A 12 15.329 0.980 3.941 1.00 0.00 N ATOM 144 CA VAL A 12 16.424 1.650 3.251 1.00 0.00 C ATOM 145 C VAL A 12 17.427 0.623 2.735 1.00 0.00 C ATOM 146 O VAL A 12 17.978 0.775 1.644 1.00 0.00 O ATOM 147 CB VAL A 12 17.123 2.618 4.209 1.00 0.00 C ATOM 148 CG1 VAL A 12 17.786 1.828 5.340 1.00 0.00 C ATOM 149 CG2 VAL A 12 18.187 3.408 3.448 1.00 0.00 C ATOM 0 H VAL A 12 15.219 1.245 4.920 1.00 0.00 H new ATOM 0 HA VAL A 12 16.021 2.207 2.405 1.00 0.00 H new ATOM 0 HB VAL A 12 16.390 3.306 4.629 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.284 2.517 6.022 1.00 0.00 H new ATOM 0 HG12 VAL A 12 17.028 1.264 5.883 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.520 1.139 4.921 1.00 0.00 H new ATOM 0 HG21 VAL A 12 18.685 4.098 4.130 1.00 0.00 H new ATOM 0 HG22 VAL A 12 18.920 2.720 3.028 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.715 3.971 2.643 1.00 0.00 H new ATOM 159 N GLY A 13 17.663 -0.422 3.521 1.00 0.00 N ATOM 160 CA GLY A 13 18.602 -1.462 3.121 1.00 0.00 C ATOM 161 C GLY A 13 18.194 -2.068 1.781 1.00 0.00 C ATOM 162 O GLY A 13 19.018 -2.257 0.890 1.00 0.00 O ATOM 0 H GLY A 13 17.222 -0.570 4.429 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.606 -1.044 3.047 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.637 -2.241 3.883 1.00 0.00 H new ATOM 166 N ALA A 14 16.909 -2.365 1.639 1.00 0.00 N ATOM 167 CA ALA A 14 16.408 -2.936 0.395 1.00 0.00 C ATOM 168 C ALA A 14 16.448 -1.894 -0.718 1.00 0.00 C ATOM 169 O ALA A 14 16.714 -2.215 -1.877 1.00 0.00 O ATOM 170 CB ALA A 14 14.974 -3.444 0.583 1.00 0.00 C ATOM 0 H ALA A 14 16.202 -2.222 2.360 1.00 0.00 H new ATOM 0 HA ALA A 14 17.046 -3.775 0.117 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.612 -3.868 -0.354 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.958 -4.210 1.358 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.330 -2.616 0.879 1.00 0.00 H new ATOM 176 N LEU A 15 16.175 -0.645 -0.355 1.00 0.00 N ATOM 177 CA LEU A 15 16.174 0.444 -1.328 1.00 0.00 C ATOM 178 C LEU A 15 17.593 0.824 -1.731 1.00 0.00 C ATOM 179 O LEU A 15 17.992 0.645 -2.881 1.00 0.00 O ATOM 180 CB LEU A 15 15.474 1.667 -0.732 1.00 0.00 C ATOM 181 CG LEU A 15 15.712 2.882 -1.627 1.00 0.00 C ATOM 182 CD1 LEU A 15 14.843 2.763 -2.873 1.00 0.00 C ATOM 183 CD2 LEU A 15 15.342 4.159 -0.870 1.00 0.00 C ATOM 0 H LEU A 15 15.953 -0.362 0.599 1.00 0.00 H new ATOM 0 HA LEU A 15 15.641 0.104 -2.216 1.00 0.00 H new ATOM 0 HB2 LEU A 15 14.405 1.476 -0.638 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.853 1.862 0.271 1.00 0.00 H new ATOM 0 HG LEU A 15 16.763 2.924 -1.913 1.00 0.00 H new ATOM 0 HD11 LEU A 15 15.008 3.628 -3.516 1.00 0.00 H new ATOM 0 HD12 LEU A 15 15.105 1.853 -3.414 1.00 0.00 H new ATOM 0 HD13 LEU A 15 13.793 2.723 -2.582 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.513 5.024 -1.511 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.291 4.121 -0.584 1.00 0.00 H new ATOM 0 HD23 LEU A 15 15.959 4.243 0.025 1.00 0.00 H new ATOM 195 N PHE A 16 18.347 1.357 -0.776 1.00 0.00 N ATOM 196 CA PHE A 16 19.722 1.769 -1.041 1.00 0.00 C ATOM 197 C PHE A 16 20.709 0.679 -0.637 1.00 0.00 C ATOM 198 O PHE A 16 21.779 0.547 -1.228 1.00 0.00 O ATOM 199 CB PHE A 16 20.040 3.054 -0.275 1.00 0.00 C ATOM 200 CG PHE A 16 19.819 4.247 -1.172 1.00 0.00 C ATOM 201 CD1 PHE A 16 18.570 4.878 -1.207 1.00 0.00 C ATOM 202 CD2 PHE A 16 20.866 4.720 -1.968 1.00 0.00 C ATOM 203 CE1 PHE A 16 18.370 5.987 -2.040 1.00 0.00 C ATOM 204 CE2 PHE A 16 20.668 5.830 -2.801 1.00 0.00 C ATOM 205 CZ PHE A 16 19.418 6.463 -2.837 1.00 0.00 C ATOM 0 H PHE A 16 18.033 1.513 0.182 1.00 0.00 H new ATOM 0 HA PHE A 16 19.820 1.946 -2.112 1.00 0.00 H new ATOM 0 HB2 PHE A 16 19.406 3.129 0.609 1.00 0.00 H new ATOM 0 HB3 PHE A 16 21.072 3.035 0.074 1.00 0.00 H new ATOM 0 HD1 PHE A 16 17.761 4.511 -0.593 1.00 0.00 H new ATOM 0 HD2 PHE A 16 21.828 4.230 -1.941 1.00 0.00 H new ATOM 0 HE1 PHE A 16 17.407 6.475 -2.067 1.00 0.00 H new ATOM 0 HE2 PHE A 16 21.478 6.197 -3.414 1.00 0.00 H new ATOM 0 HZ PHE A 16 19.263 7.317 -3.479 1.00 0.00 H new ATOM 224 N ALA A 18 20.321 -2.346 -1.075 1.00 0.00 N ATOM 225 CA ALA A 18 20.304 -3.369 -2.115 1.00 0.00 C ATOM 226 C ALA A 18 21.412 -3.142 -3.141 1.00 0.00 C ATOM 227 O ALA A 18 22.051 -4.093 -3.592 1.00 0.00 O ATOM 228 CB ALA A 18 18.946 -3.362 -2.828 1.00 0.00 C ATOM 0 HA ALA A 18 20.471 -4.334 -1.636 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.938 -4.128 -3.604 1.00 0.00 H new ATOM 0 HB2 ALA A 18 18.155 -3.568 -2.107 1.00 0.00 H new ATOM 0 HB3 ALA A 18 18.778 -2.385 -3.281 1.00 0.00 H new ATOM 234 N LYS A 19 21.631 -1.886 -3.513 1.00 0.00 N ATOM 235 CA LYS A 19 22.657 -1.560 -4.493 1.00 0.00 C ATOM 236 C LYS A 19 23.904 -1.036 -3.792 1.00 0.00 C ATOM 237 O LYS A 19 25.010 -1.103 -4.325 1.00 0.00 O ATOM 238 CB LYS A 19 22.124 -0.508 -5.475 1.00 0.00 C ATOM 239 CG LYS A 19 22.032 0.854 -4.786 1.00 0.00 C ATOM 240 CD LYS A 19 20.565 1.194 -4.515 1.00 0.00 C ATOM 241 CE LYS A 19 20.432 2.696 -4.260 1.00 0.00 C ATOM 242 NZ LYS A 19 20.710 3.436 -5.523 1.00 0.00 N1+ ATOM 0 H LYS A 19 21.115 -1.083 -3.153 1.00 0.00 H new ATOM 0 HA LYS A 19 22.919 -2.462 -5.046 1.00 0.00 H new ATOM 0 HB2 LYS A 19 22.781 -0.442 -6.342 1.00 0.00 H new ATOM 0 HB3 LYS A 19 21.142 -0.806 -5.842 1.00 0.00 H new ATOM 0 HG2 LYS A 19 22.591 0.838 -3.850 1.00 0.00 H new ATOM 0 HG3 LYS A 19 22.484 1.622 -5.414 1.00 0.00 H new ATOM 0 HD2 LYS A 19 19.949 0.902 -5.366 1.00 0.00 H new ATOM 0 HD3 LYS A 19 20.203 0.634 -3.653 1.00 0.00 H new ATOM 0 HE2 LYS A 19 19.429 2.928 -3.902 1.00 0.00 H new ATOM 0 HE3 LYS A 19 21.128 3.008 -3.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 20.166 4.322 -5.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 21.725 3.653 -5.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 20.433 2.850 -6.337 1.00 0.00 H new ATOM 256 N PHE A 20 23.701 -0.514 -2.591 1.00 0.00 N ATOM 257 CA PHE A 20 24.788 0.035 -1.794 1.00 0.00 C ATOM 258 C PHE A 20 24.944 -0.770 -0.521 1.00 0.00 C ATOM 259 O PHE A 20 24.238 -1.756 -0.315 1.00 0.00 O ATOM 260 CB PHE A 20 24.528 1.505 -1.448 1.00 0.00 C ATOM 261 CG PHE A 20 24.357 2.301 -2.721 1.00 0.00 C ATOM 262 CD1 PHE A 20 23.785 3.576 -2.673 1.00 0.00 C ATOM 263 CD2 PHE A 20 24.766 1.762 -3.948 1.00 0.00 C ATOM 264 CE1 PHE A 20 23.621 4.312 -3.851 1.00 0.00 C ATOM 265 CE2 PHE A 20 24.602 2.499 -5.125 1.00 0.00 C ATOM 266 CZ PHE A 20 24.028 3.774 -5.077 1.00 0.00 C ATOM 0 H PHE A 20 22.786 -0.459 -2.144 1.00 0.00 H new ATOM 0 HA PHE A 20 25.706 -0.022 -2.379 1.00 0.00 H new ATOM 0 HB2 PHE A 20 23.634 1.591 -0.830 1.00 0.00 H new ATOM 0 HB3 PHE A 20 25.358 1.905 -0.866 1.00 0.00 H new ATOM 0 HD1 PHE A 20 23.470 3.992 -1.727 1.00 0.00 H new ATOM 0 HD2 PHE A 20 25.208 0.777 -3.985 1.00 0.00 H new ATOM 0 HE1 PHE A 20 23.180 5.297 -3.814 1.00 0.00 H new ATOM 0 HE2 PHE A 20 24.918 2.084 -6.071 1.00 0.00 H new ATOM 0 HZ PHE A 20 23.899 4.343 -5.986 1.00 0.00 H new ATOM 276 N CYS A 21 25.883 -0.355 0.310 1.00 0.00 N ATOM 277 CA CYS A 21 26.136 -1.035 1.578 1.00 0.00 C ATOM 278 C CYS A 21 26.363 -2.528 1.360 1.00 0.00 C ATOM 279 O CYS A 21 25.784 -3.308 2.099 1.00 0.00 O ATOM 280 CB CYS A 21 24.949 -0.824 2.532 1.00 0.00 C ATOM 281 SG CYS A 21 23.562 -1.881 2.035 1.00 0.00 S ATOM 282 OXT CYS A 21 27.116 -2.866 0.465 1.00 0.00 O ATOM 0 H CYS A 21 26.486 0.449 0.134 1.00 0.00 H new ATOM 0 HA CYS A 21 27.037 -0.610 2.020 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.247 -1.057 3.554 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.643 0.222 2.520 1.00 0.00 H new ATOM 0 HG CYS A 21 23.613 -2.089 0.753 1.00 0.00 H new