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+ -166:sc= 0.336 (180deg=0.128) USER MOD Single : A 21 CYS SG : rot -36:sc= -2.18! USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 8 10.732 2.931 5.166 1.00 0.00 N ATOM 92 CA ILE A 8 11.805 3.898 5.378 1.00 0.00 C ATOM 93 C ILE A 8 13.140 3.189 5.587 1.00 0.00 C ATOM 94 O ILE A 8 14.168 3.616 5.062 1.00 0.00 O ATOM 95 CB ILE A 8 11.493 4.768 6.597 1.00 0.00 C ATOM 96 CG1 ILE A 8 12.624 5.777 6.804 1.00 0.00 C ATOM 97 CG2 ILE A 8 11.369 3.881 7.838 1.00 0.00 C ATOM 98 CD1 ILE A 8 12.189 6.830 7.824 1.00 0.00 C ATOM 0 HA ILE A 8 11.877 4.526 4.490 1.00 0.00 H new ATOM 0 HB ILE A 8 10.555 5.299 6.435 1.00 0.00 H new ATOM 0 HG12 ILE A 8 13.522 5.266 7.153 1.00 0.00 H new ATOM 0 HG13 ILE A 8 12.877 6.255 5.858 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.147 4.500 8.707 1.00 0.00 H new ATOM 0 HG22 ILE A 8 10.565 3.160 7.691 1.00 0.00 H new ATOM 0 HG23 ILE A 8 12.307 3.350 8.001 1.00 0.00 H new ATOM 0 HD11 ILE A 8 12.995 7.549 7.971 1.00 0.00 H new ATOM 0 HD12 ILE A 8 11.303 7.348 7.457 1.00 0.00 H new ATOM 0 HD13 ILE A 8 11.958 6.345 8.772 1.00 0.00 H new ATOM 110 N GLY A 9 13.119 2.106 6.357 1.00 0.00 N ATOM 111 CA GLY A 9 14.337 1.350 6.628 1.00 0.00 C ATOM 112 C GLY A 9 14.482 0.177 5.665 1.00 0.00 C ATOM 113 O GLY A 9 15.576 -0.102 5.172 1.00 0.00 O ATOM 0 H GLY A 9 12.280 1.734 6.801 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.203 2.006 6.539 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.319 0.982 7.654 1.00 0.00 H new ATOM 117 N LEU A 10 13.375 -0.511 5.406 1.00 0.00 N ATOM 118 CA LEU A 10 13.387 -1.656 4.508 1.00 0.00 C ATOM 119 C LEU A 10 13.793 -1.232 3.099 1.00 0.00 C ATOM 120 O LEU A 10 14.609 -1.889 2.454 1.00 0.00 O ATOM 121 CB LEU A 10 11.996 -2.284 4.478 1.00 0.00 C ATOM 122 CG LEU A 10 11.992 -3.496 3.551 1.00 0.00 C ATOM 123 CD1 LEU A 10 12.018 -3.030 2.094 1.00 0.00 C ATOM 124 CD2 LEU A 10 13.221 -4.362 3.832 1.00 0.00 C ATOM 0 H LEU A 10 12.461 -0.295 5.805 1.00 0.00 H new ATOM 0 HA LEU A 10 14.114 -2.383 4.870 1.00 0.00 H new ATOM 0 HB2 LEU A 10 11.701 -2.584 5.484 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.264 -1.552 4.136 1.00 0.00 H new ATOM 0 HG LEU A 10 11.089 -4.080 3.728 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.015 -3.898 1.434 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.139 -2.418 1.892 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.918 -2.442 1.916 1.00 0.00 H new ATOM 0 HD21 LEU A 10 13.216 -5.227 3.169 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.125 -3.778 3.660 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.199 -4.699 4.868 1.00 0.00 H new ATOM 136 N GLY A 11 13.221 -0.128 2.633 1.00 0.00 N ATOM 137 CA GLY A 11 13.536 0.380 1.304 1.00 0.00 C ATOM 138 C GLY A 11 14.983 0.834 1.236 1.00 0.00 C ATOM 139 O GLY A 11 15.660 0.649 0.227 1.00 0.00 O ATOM 0 H GLY A 11 12.542 0.429 3.151 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.357 -0.396 0.560 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.876 1.213 1.061 1.00 0.00 H new ATOM 143 N VAL A 12 15.450 1.429 2.323 1.00 0.00 N ATOM 144 CA VAL A 12 16.818 1.908 2.387 1.00 0.00 C ATOM 145 C VAL A 12 17.789 0.747 2.212 1.00 0.00 C ATOM 146 O VAL A 12 18.741 0.836 1.443 1.00 0.00 O ATOM 147 CB VAL A 12 17.058 2.592 3.733 1.00 0.00 C ATOM 148 CG1 VAL A 12 18.556 2.786 3.953 1.00 0.00 C ATOM 149 CG2 VAL A 12 16.364 3.956 3.741 1.00 0.00 C ATOM 0 H VAL A 12 14.903 1.590 3.169 1.00 0.00 H new ATOM 0 HA VAL A 12 16.983 2.626 1.584 1.00 0.00 H new ATOM 0 HB VAL A 12 16.653 1.969 4.531 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.723 3.274 4.913 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.053 1.816 3.948 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.964 3.407 3.155 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.534 4.445 4.700 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.769 4.575 2.941 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.293 3.820 3.588 1.00 0.00 H new ATOM 159 N GLY A 13 17.536 -0.348 2.917 1.00 0.00 N ATOM 160 CA GLY A 13 18.395 -1.521 2.813 1.00 0.00 C ATOM 161 C GLY A 13 18.315 -2.129 1.416 1.00 0.00 C ATOM 162 O GLY A 13 19.320 -2.560 0.854 1.00 0.00 O ATOM 0 H GLY A 13 16.751 -0.449 3.561 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.425 -1.244 3.035 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.097 -2.262 3.555 1.00 0.00 H new ATOM 166 N ALA A 14 17.109 -2.158 0.861 1.00 0.00 N ATOM 167 CA ALA A 14 16.904 -2.710 -0.471 1.00 0.00 C ATOM 168 C ALA A 14 17.523 -1.804 -1.527 1.00 0.00 C ATOM 169 O ALA A 14 18.101 -2.271 -2.508 1.00 0.00 O ATOM 170 CB ALA A 14 15.408 -2.860 -0.744 1.00 0.00 C ATOM 0 H ALA A 14 16.263 -1.808 1.310 1.00 0.00 H new ATOM 0 HA ALA A 14 17.386 -3.687 -0.518 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.260 -3.273 -1.742 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.969 -3.530 -0.005 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.927 -1.884 -0.681 1.00 0.00 H new ATOM 176 N LEU A 15 17.375 -0.503 -1.317 1.00 0.00 N ATOM 177 CA LEU A 15 17.896 0.484 -2.252 1.00 0.00 C ATOM 178 C LEU A 15 19.292 0.930 -1.860 1.00 0.00 C ATOM 179 O LEU A 15 20.259 0.726 -2.595 1.00 0.00 O ATOM 180 CB LEU A 15 16.982 1.699 -2.240 1.00 0.00 C ATOM 181 CG LEU A 15 15.554 1.256 -2.518 1.00 0.00 C ATOM 182 CD1 LEU A 15 14.638 2.473 -2.473 1.00 0.00 C ATOM 183 CD2 LEU A 15 15.477 0.602 -3.899 1.00 0.00 C ATOM 0 H LEU A 15 16.898 -0.107 -0.507 1.00 0.00 H new ATOM 0 HA LEU A 15 17.938 0.031 -3.243 1.00 0.00 H new ATOM 0 HB2 LEU A 15 17.038 2.201 -1.274 1.00 0.00 H new ATOM 0 HB3 LEU A 15 17.305 2.419 -2.992 1.00 0.00 H new ATOM 0 HG LEU A 15 15.240 0.533 -1.765 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.612 2.164 -2.671 1.00 0.00 H new ATOM 0 HD12 LEU A 15 14.694 2.934 -1.487 1.00 0.00 H new ATOM 0 HD13 LEU A 15 14.952 3.193 -3.228 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.453 0.286 -4.095 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.787 1.319 -4.659 1.00 0.00 H new ATOM 0 HD23 LEU A 15 16.136 -0.265 -3.928 1.00 0.00 H new ATOM 195 N PHE A 16 19.380 1.550 -0.694 1.00 0.00 N ATOM 196 CA PHE A 16 20.649 2.044 -0.194 1.00 0.00 C ATOM 197 C PHE A 16 21.511 0.892 0.294 1.00 0.00 C ATOM 198 O PHE A 16 22.735 0.945 0.212 1.00 0.00 O ATOM 199 CB PHE A 16 20.395 3.017 0.952 1.00 0.00 C ATOM 200 CG PHE A 16 21.714 3.411 1.565 1.00 0.00 C ATOM 201 CD1 PHE A 16 22.496 4.406 0.971 1.00 0.00 C ATOM 202 CD2 PHE A 16 22.155 2.768 2.725 1.00 0.00 C ATOM 203 CE1 PHE A 16 23.726 4.760 1.541 1.00 0.00 C ATOM 204 CE2 PHE A 16 23.383 3.121 3.296 1.00 0.00 C ATOM 205 CZ PHE A 16 24.169 4.118 2.703 1.00 0.00 C ATOM 0 H PHE A 16 18.586 1.722 -0.077 1.00 0.00 H new ATOM 0 HA PHE A 16 21.174 2.555 -1.001 1.00 0.00 H new ATOM 0 HB2 PHE A 16 19.871 3.900 0.586 1.00 0.00 H new ATOM 0 HB3 PHE A 16 19.754 2.555 1.703 1.00 0.00 H new ATOM 0 HD1 PHE A 16 22.153 4.901 0.075 1.00 0.00 H new ATOM 0 HD2 PHE A 16 21.548 1.999 3.180 1.00 0.00 H new ATOM 0 HE1 PHE A 16 24.332 5.528 1.084 1.00 0.00 H new ATOM 0 HE2 PHE A 16 23.724 2.625 4.193 1.00 0.00 H new ATOM 0 HZ PHE A 16 25.117 4.391 3.143 1.00 0.00 H new ATOM 224 N ALA A 18 21.296 -2.007 -1.050 1.00 0.00 N ATOM 225 CA ALA A 18 21.550 -2.820 -2.243 1.00 0.00 C ATOM 226 C ALA A 18 22.955 -2.615 -2.822 1.00 0.00 C ATOM 227 O ALA A 18 23.607 -3.583 -3.212 1.00 0.00 O ATOM 228 CB ALA A 18 20.513 -2.488 -3.316 1.00 0.00 C ATOM 0 HA ALA A 18 21.476 -3.863 -1.937 1.00 0.00 H new ATOM 0 HB1 ALA A 18 20.701 -3.092 -4.203 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.514 -2.703 -2.936 1.00 0.00 H new ATOM 0 HB3 ALA A 18 20.583 -1.432 -3.575 1.00 0.00 H new ATOM 234 N LYS A 19 23.427 -1.370 -2.877 1.00 0.00 N ATOM 235 CA LYS A 19 24.762 -1.107 -3.415 1.00 0.00 C ATOM 236 C LYS A 19 25.729 -0.852 -2.278 1.00 0.00 C ATOM 237 O LYS A 19 26.897 -1.235 -2.327 1.00 0.00 O ATOM 238 CB LYS A 19 24.744 0.096 -4.361 1.00 0.00 C ATOM 239 CG LYS A 19 23.928 1.233 -3.745 1.00 0.00 C ATOM 240 CD LYS A 19 22.534 1.262 -4.375 1.00 0.00 C ATOM 241 CE LYS A 19 21.757 2.466 -3.841 1.00 0.00 C ATOM 242 NZ LYS A 19 20.432 2.545 -4.518 1.00 0.00 N1+ ATOM 0 H LYS A 19 22.918 -0.544 -2.563 1.00 0.00 H new ATOM 0 HA LYS A 19 25.084 -1.982 -3.980 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.763 0.432 -4.555 1.00 0.00 H new ATOM 0 HB3 LYS A 19 24.315 -0.192 -5.321 1.00 0.00 H new ATOM 0 HG2 LYS A 19 23.848 1.095 -2.667 1.00 0.00 H new ATOM 0 HG3 LYS A 19 24.432 2.186 -3.908 1.00 0.00 H new ATOM 0 HD2 LYS A 19 22.615 1.321 -5.460 1.00 0.00 H new ATOM 0 HD3 LYS A 19 22.000 0.340 -4.145 1.00 0.00 H new ATOM 0 HE2 LYS A 19 21.621 2.375 -2.763 1.00 0.00 H new ATOM 0 HE3 LYS A 19 22.321 3.382 -4.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 20.006 3.477 -4.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 20.557 2.412 -5.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 19.807 1.801 -4.146 1.00 0.00 H new ATOM 256 N PHE A 20 25.209 -0.211 -1.249 1.00 0.00 N ATOM 257 CA PHE A 20 25.988 0.101 -0.072 1.00 0.00 C ATOM 258 C PHE A 20 25.685 -0.928 1.002 1.00 0.00 C ATOM 259 O PHE A 20 24.849 -1.809 0.807 1.00 0.00 O ATOM 260 CB PHE A 20 25.653 1.506 0.436 1.00 0.00 C ATOM 261 CG PHE A 20 25.968 2.517 -0.640 1.00 0.00 C ATOM 262 CD1 PHE A 20 24.958 2.965 -1.500 1.00 0.00 C ATOM 263 CD2 PHE A 20 27.273 3.006 -0.780 1.00 0.00 C ATOM 264 CE1 PHE A 20 25.251 3.901 -2.499 1.00 0.00 C ATOM 265 CE2 PHE A 20 27.566 3.942 -1.779 1.00 0.00 C ATOM 266 CZ PHE A 20 26.556 4.389 -2.639 1.00 0.00 C ATOM 0 H PHE A 20 24.240 0.105 -1.207 1.00 0.00 H new ATOM 0 HA PHE A 20 27.049 0.075 -0.321 1.00 0.00 H new ATOM 0 HB2 PHE A 20 24.599 1.565 0.708 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.227 1.726 1.336 1.00 0.00 H new ATOM 0 HD1 PHE A 20 23.952 2.588 -1.393 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.053 2.661 -0.117 1.00 0.00 H new ATOM 0 HE1 PHE A 20 24.471 4.246 -3.161 1.00 0.00 H new ATOM 0 HE2 PHE A 20 28.572 4.320 -1.886 1.00 0.00 H new ATOM 0 HZ PHE A 20 26.783 5.110 -3.410 1.00 0.00 H new ATOM 276 N CYS A 21 26.374 -0.824 2.118 1.00 0.00 N ATOM 277 CA CYS A 21 26.168 -1.757 3.218 1.00 0.00 C ATOM 278 C CYS A 21 26.260 -3.199 2.724 1.00 0.00 C ATOM 279 O CYS A 21 25.510 -4.023 3.220 1.00 0.00 O ATOM 280 CB CYS A 21 24.790 -1.515 3.843 1.00 0.00 C ATOM 281 SG CYS A 21 23.520 -2.374 2.874 1.00 0.00 S ATOM 282 OXT CYS A 21 27.080 -3.456 1.858 1.00 0.00 O ATOM 0 H CYS A 21 27.080 -0.108 2.293 1.00 0.00 H new ATOM 0 HA CYS A 21 26.945 -1.594 3.965 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.779 -1.872 4.873 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.577 -0.447 3.874 1.00 0.00 H new ATOM 0 HG CYS A 21 23.830 -2.325 1.612 1.00 0.00 H new