USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 115 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 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0299) USER MOD Single : A 19 SER OG : rot -38:sc= 0.884 USER MOD Single : A 27 GLN :FLIP amide:sc= 1.12 F(o=-0.37,f=1.1) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 8.564 1.969 -6.274 1.00 71.21 N ATOM 226 CA LYS A 15 9.582 2.825 -6.871 1.00 54.32 C ATOM 227 C LYS A 15 9.490 4.245 -6.320 1.00 23.55 C ATOM 228 O LYS A 15 10.462 4.999 -6.355 1.00 42.53 O ATOM 229 CB LYS A 15 9.429 2.848 -8.394 1.00 24.22 C ATOM 230 CG LYS A 15 8.281 3.717 -8.878 1.00 25.15 C ATOM 231 CD LYS A 15 6.960 2.969 -8.835 1.00 75.23 C ATOM 232 CE LYS A 15 6.018 3.559 -7.796 1.00 63.52 C ATOM 233 NZ LYS A 15 4.591 3.425 -8.201 1.00 45.41 N ATOM 0 HA LYS A 15 10.560 2.417 -6.616 1.00 54.32 H new ATOM 0 HB2 LYS A 15 10.357 3.207 -8.838 1.00 24.22 H new ATOM 0 HB3 LYS A 15 9.278 1.829 -8.751 1.00 24.22 H new ATOM 0 HG2 LYS A 15 8.214 4.611 -8.259 1.00 25.15 H new ATOM 0 HG3 LYS A 15 8.479 4.049 -9.897 1.00 25.15 H new ATOM 0 HD2 LYS A 15 6.488 3.005 -9.817 1.00 75.23 H new ATOM 0 HD3 LYS A 15 7.143 1.919 -8.607 1.00 75.23 H new ATOM 0 HE2 LYS A 15 6.173 3.059 -6.840 1.00 63.52 H new ATOM 0 HE3 LYS A 15 6.256 4.612 -7.647 1.00 63.52 H new ATOM 0 HZ1 LYS A 15 3.981 3.839 -7.467 1.00 45.41 H new ATOM 0 HZ2 LYS A 15 4.437 3.924 -9.101 1.00 45.41 H new ATOM 0 HZ3 LYS A 15 4.357 2.419 -8.319 1.00 45.41 H new ATOM 247 N LYS A 16 8.317 4.601 -5.808 1.00 51.33 N ATOM 248 CA LYS A 16 8.099 5.929 -5.246 1.00 74.20 C ATOM 249 C LYS A 16 8.555 5.986 -3.792 1.00 24.42 C ATOM 250 O LYS A 16 8.988 7.032 -3.308 1.00 22.41 O ATOM 251 CB LYS A 16 6.619 6.309 -5.342 1.00 63.13 C ATOM 252 CG LYS A 16 6.369 7.582 -6.132 1.00 14.02 C ATOM 253 CD LYS A 16 6.806 7.435 -7.580 1.00 13.53 C ATOM 254 CE LYS A 16 7.685 8.597 -8.017 1.00 23.13 C ATOM 255 NZ LYS A 16 6.964 9.898 -7.942 1.00 70.42 N ATOM 0 H LYS A 16 7.502 3.988 -5.771 1.00 51.33 H new ATOM 0 HA LYS A 16 8.690 6.641 -5.822 1.00 74.20 H new ATOM 0 HB2 LYS A 16 6.071 5.489 -5.807 1.00 63.13 H new ATOM 0 HB3 LYS A 16 6.218 6.431 -4.336 1.00 63.13 H new ATOM 0 HG2 LYS A 16 5.309 7.832 -6.095 1.00 14.02 H new ATOM 0 HG3 LYS A 16 6.908 8.409 -5.671 1.00 14.02 H new ATOM 0 HD2 LYS A 16 7.350 6.499 -7.704 1.00 13.53 H new ATOM 0 HD3 LYS A 16 5.927 7.380 -8.223 1.00 13.53 H new ATOM 0 HE2 LYS A 16 8.573 8.637 -7.386 1.00 23.13 H new ATOM 0 HE3 LYS A 16 8.027 8.430 -9.038 1.00 23.13 H new ATOM 0 HZ1 LYS A 16 7.532 10.637 -8.404 1.00 70.42 H new ATOM 0 HZ2 LYS A 16 6.046 9.815 -8.424 1.00 70.42 H new ATOM 0 HZ3 LYS A 16 6.809 10.152 -6.945 1.00 70.42 H new ATOM 269 N ARG A 17 8.457 4.855 -3.101 1.00 23.41 N ATOM 270 CA ARG A 17 8.861 4.776 -1.702 1.00 52.41 C ATOM 271 C ARG A 17 10.381 4.727 -1.577 1.00 33.13 C ATOM 272 O ARG A 17 10.945 5.168 -0.575 1.00 63.11 O ATOM 273 CB ARG A 17 8.243 3.544 -1.039 1.00 63.32 C ATOM 274 CG ARG A 17 8.950 2.245 -1.391 1.00 73.32 C ATOM 275 CD ARG A 17 8.099 1.035 -1.037 1.00 63.35 C ATOM 276 NE ARG A 17 7.839 0.949 0.397 1.00 0.10 N ATOM 277 CZ ARG A 17 7.092 0.002 0.953 1.00 24.42 C ATOM 278 NH1 ARG A 17 6.536 -0.936 0.199 1.00 34.33 N ATOM 279 NH2 ARG A 17 6.902 -0.009 2.266 1.00 32.33 N ATOM 0 H ARG A 17 8.101 3.980 -3.487 1.00 23.41 H new ATOM 0 HA ARG A 17 8.501 5.671 -1.195 1.00 52.41 H new ATOM 0 HB2 ARG A 17 8.261 3.676 0.043 1.00 63.32 H new ATOM 0 HB3 ARG A 17 7.196 3.470 -1.334 1.00 63.32 H new ATOM 0 HG2 ARG A 17 9.179 2.231 -2.457 1.00 73.32 H new ATOM 0 HG3 ARG A 17 9.900 2.191 -0.860 1.00 73.32 H new ATOM 0 HD2 ARG A 17 7.152 1.088 -1.574 1.00 63.35 H new ATOM 0 HD3 ARG A 17 8.603 0.128 -1.369 1.00 63.35 H new ATOM 0 HE ARG A 17 8.254 1.655 1.005 1.00 0.10 H new ATOM 0 HH11 ARG A 17 6.681 -0.932 -0.811 1.00 34.33 H new ATOM 0 HH12 ARG A 17 5.963 -1.662 0.628 1.00 34.33 H new ATOM 0 HH21 ARG A 17 7.330 0.710 2.849 1.00 32.33 H new ATOM 0 HH22 ARG A 17 6.328 -0.737 2.692 1.00 32.33 H new ATOM 293 N ILE A 18 11.036 4.187 -2.599 1.00 2.33 N ATOM 294 CA ILE A 18 12.490 4.081 -2.603 1.00 30.13 C ATOM 295 C ILE A 18 13.133 5.360 -3.128 1.00 63.20 C ATOM 296 O ILE A 18 14.265 5.689 -2.773 1.00 21.31 O ATOM 297 CB ILE A 18 12.965 2.892 -3.458 1.00 61.31 C ATOM 298 CG1 ILE A 18 12.607 3.118 -4.928 1.00 61.35 C ATOM 299 CG2 ILE A 18 12.351 1.596 -2.951 1.00 73.50 C ATOM 300 CD1 ILE A 18 13.152 2.053 -5.854 1.00 24.42 C ATOM 0 H ILE A 18 10.583 3.816 -3.435 1.00 2.33 H new ATOM 0 HA ILE A 18 12.798 3.921 -1.570 1.00 30.13 H new ATOM 0 HB ILE A 18 14.049 2.814 -3.375 1.00 61.31 H new ATOM 0 HG12 ILE A 18 11.522 3.154 -5.028 1.00 61.35 H new ATOM 0 HG13 ILE A 18 12.988 4.090 -5.241 1.00 61.35 H new ATOM 0 HG21 ILE A 18 12.696 0.765 -3.566 1.00 73.50 H new ATOM 0 HG22 ILE A 18 12.651 1.431 -1.916 1.00 73.50 H new ATOM 0 HG23 ILE A 18 11.264 1.662 -3.007 1.00 73.50 H new ATOM 0 HD11 ILE A 18 12.859 2.278 -6.880 1.00 24.42 H new ATOM 0 HD12 ILE A 18 14.240 2.031 -5.784 1.00 24.42 H new ATOM 0 HD13 ILE A 18 12.750 1.081 -5.567 1.00 24.42 H new ATOM 312 N SER A 19 12.403 6.078 -3.975 1.00 0.42 N ATOM 313 CA SER A 19 12.903 7.321 -4.551 1.00 50.12 C ATOM 314 C SER A 19 13.121 8.373 -3.468 1.00 55.31 C ATOM 315 O SER A 19 13.778 9.388 -3.697 1.00 70.14 O ATOM 316 CB SER A 19 11.926 7.850 -5.603 1.00 35.33 C ATOM 317 OG SER A 19 10.687 8.206 -5.014 1.00 74.32 O ATOM 0 H SER A 19 11.464 5.821 -4.278 1.00 0.42 H new ATOM 0 HA SER A 19 13.861 7.112 -5.028 1.00 50.12 H new ATOM 0 HB2 SER A 19 12.358 8.718 -6.102 1.00 35.33 H new ATOM 0 HB3 SER A 19 11.764 7.091 -6.368 1.00 35.33 H new ATOM 0 HG SER A 19 10.460 7.559 -4.314 1.00 74.32 H new ATOM 323 N GLU A 20 12.563 8.123 -2.288 1.00 30.44 N ATOM 324 CA GLU A 20 12.695 9.049 -1.169 1.00 21.40 C ATOM 325 C GLU A 20 13.989 8.793 -0.401 1.00 51.12 C ATOM 326 O GLU A 20 14.733 9.722 -0.091 1.00 0.35 O ATOM 327 CB GLU A 20 11.496 8.920 -0.227 1.00 23.20 C ATOM 328 CG GLU A 20 10.938 10.256 0.234 1.00 60.31 C ATOM 329 CD GLU A 20 10.722 10.311 1.734 1.00 51.53 C ATOM 330 OE1 GLU A 20 9.841 9.581 2.234 1.00 4.45 O ATOM 331 OE2 GLU A 20 11.434 11.086 2.407 1.00 64.23 O ATOM 0 H GLU A 20 12.015 7.287 -2.082 1.00 30.44 H new ATOM 0 HA GLU A 20 12.725 10.062 -1.570 1.00 21.40 H new ATOM 0 HB2 GLU A 20 10.708 8.361 -0.731 1.00 23.20 H new ATOM 0 HB3 GLU A 20 11.792 8.338 0.646 1.00 23.20 H new ATOM 0 HG2 GLU A 20 11.622 11.052 -0.060 1.00 60.31 H new ATOM 0 HG3 GLU A 20 9.992 10.445 -0.273 1.00 60.31 H new ATOM 338 N GLY A 21 14.250 7.525 -0.098 1.00 13.13 N ATOM 339 CA GLY A 21 15.453 7.169 0.632 1.00 52.33 C ATOM 340 C GLY A 21 16.679 7.125 -0.259 1.00 12.04 C ATOM 341 O GLY A 21 17.777 7.483 0.168 1.00 10.20 O ATOM 0 H GLY A 21 13.650 6.738 -0.345 1.00 13.13 H new ATOM 0 HA2 GLY A 21 15.615 7.890 1.433 1.00 52.33 H new ATOM 0 HA3 GLY A 21 15.314 6.196 1.103 1.00 52.33 H new ATOM 345 N ILE A 22 16.493 6.683 -1.498 1.00 15.22 N ATOM 346 CA ILE A 22 17.593 6.593 -2.450 1.00 12.04 C ATOM 347 C ILE A 22 18.001 7.974 -2.950 1.00 40.34 C ATOM 348 O ILE A 22 19.122 8.169 -3.420 1.00 55.14 O ATOM 349 CB ILE A 22 17.222 5.711 -3.656 1.00 63.43 C ATOM 350 CG1 ILE A 22 16.875 4.294 -3.193 1.00 11.53 C ATOM 351 CG2 ILE A 22 18.365 5.680 -4.660 1.00 71.34 C ATOM 352 CD1 ILE A 22 16.385 3.397 -4.307 1.00 65.24 C ATOM 0 H ILE A 22 15.591 6.382 -1.866 1.00 15.22 H new ATOM 0 HA ILE A 22 18.431 6.138 -1.922 1.00 12.04 H new ATOM 0 HB ILE A 22 16.346 6.138 -4.144 1.00 63.43 H new ATOM 0 HG12 ILE A 22 17.756 3.844 -2.736 1.00 11.53 H new ATOM 0 HG13 ILE A 22 16.109 4.351 -2.420 1.00 11.53 H new ATOM 0 HG21 ILE A 22 18.088 5.053 -5.507 1.00 71.34 H new ATOM 0 HG22 ILE A 22 18.570 6.692 -5.010 1.00 71.34 H new ATOM 0 HG23 ILE A 22 19.257 5.273 -4.183 1.00 71.34 H new ATOM 0 HD11 ILE A 22 16.158 2.409 -3.906 1.00 65.24 H new ATOM 0 HD12 ILE A 22 15.485 3.824 -4.749 1.00 65.24 H new ATOM 0 HD13 ILE A 22 17.158 3.310 -5.071 1.00 65.24 H new ATOM 364 N ALA A 23 17.084 8.931 -2.845 1.00 24.23 N ATOM 365 CA ALA A 23 17.350 10.295 -3.283 1.00 41.22 C ATOM 366 C ALA A 23 18.320 10.997 -2.338 1.00 73.40 C ATOM 367 O ALA A 23 19.165 11.780 -2.771 1.00 4.02 O ATOM 368 CB ALA A 23 16.050 11.079 -3.386 1.00 1.21 C ATOM 0 H ALA A 23 16.151 8.786 -2.460 1.00 24.23 H new ATOM 0 HA ALA A 23 17.814 10.250 -4.268 1.00 41.22 H new ATOM 0 HB1 ALA A 23 16.264 12.096 -3.714 1.00 1.21 H new ATOM 0 HB2 ALA A 23 15.390 10.596 -4.107 1.00 1.21 H new ATOM 0 HB3 ALA A 23 15.564 11.107 -2.411 1.00 1.21 H new ATOM 374 N ILE A 24 18.191 10.711 -1.047 1.00 31.22 N ATOM 375 CA ILE A 24 19.057 11.314 -0.041 1.00 54.43 C ATOM 376 C ILE A 24 20.313 10.478 0.176 1.00 40.11 C ATOM 377 O ILE A 24 21.365 11.003 0.540 1.00 32.22 O ATOM 378 CB ILE A 24 18.326 11.481 1.304 1.00 54.21 C ATOM 379 CG1 ILE A 24 17.902 10.117 1.852 1.00 62.22 C ATOM 380 CG2 ILE A 24 17.117 12.391 1.141 1.00 70.32 C ATOM 381 CD1 ILE A 24 17.211 10.193 3.195 1.00 23.03 C ATOM 0 H ILE A 24 17.495 10.066 -0.673 1.00 31.22 H new ATOM 0 HA ILE A 24 19.339 12.298 -0.416 1.00 54.43 H new ATOM 0 HB ILE A 24 19.010 11.942 2.017 1.00 54.21 H new ATOM 0 HG12 ILE A 24 17.234 9.638 1.136 1.00 62.22 H new ATOM 0 HG13 ILE A 24 18.783 9.481 1.941 1.00 62.22 H new ATOM 0 HG21 ILE A 24 16.611 12.499 2.100 1.00 70.32 H new ATOM 0 HG22 ILE A 24 17.443 13.370 0.790 1.00 70.32 H new ATOM 0 HG23 ILE A 24 16.430 11.956 0.415 1.00 70.32 H new ATOM 0 HD11 ILE A 24 16.939 9.189 3.521 1.00 23.03 H new ATOM 0 HD12 ILE A 24 17.884 10.642 3.925 1.00 23.03 H new ATOM 0 HD13 ILE A 24 16.311 10.802 3.107 1.00 23.03 H new ATOM 393 N ALA A 25 20.196 9.174 -0.052 1.00 50.11 N ATOM 394 CA ALA A 25 21.323 8.265 0.115 1.00 43.22 C ATOM 395 C ALA A 25 22.438 8.586 -0.875 1.00 70.52 C ATOM 396 O ALA A 25 23.620 8.435 -0.563 1.00 53.25 O ATOM 397 CB ALA A 25 20.867 6.823 -0.049 1.00 62.04 C ATOM 0 H ALA A 25 19.332 8.723 -0.353 1.00 50.11 H new ATOM 0 HA ALA A 25 21.718 8.397 1.122 1.00 43.22 H new ATOM 0 HB1 ALA A 25 21.719 6.155 0.078 1.00 62.04 H new ATOM 0 HB2 ALA A 25 20.111 6.593 0.701 1.00 62.04 H new ATOM 0 HB3 ALA A 25 20.444 6.686 -1.044 1.00 62.04 H new ATOM 403 N ILE A 26 22.054 9.027 -2.068 1.00 64.45 N ATOM 404 CA ILE A 26 23.022 9.368 -3.103 1.00 43.14 C ATOM 405 C ILE A 26 23.363 10.854 -3.069 1.00 12.13 C ATOM 406 O ILE A 26 24.443 11.263 -3.495 1.00 34.14 O ATOM 407 CB ILE A 26 22.499 9.006 -4.506 1.00 33.54 C ATOM 408 CG1 ILE A 26 22.082 7.534 -4.554 1.00 11.15 C ATOM 409 CG2 ILE A 26 23.558 9.296 -5.558 1.00 41.21 C ATOM 410 CD1 ILE A 26 23.162 6.585 -4.084 1.00 71.42 C ATOM 0 H ILE A 26 21.080 9.157 -2.342 1.00 64.45 H new ATOM 0 HA ILE A 26 23.920 8.786 -2.898 1.00 43.14 H new ATOM 0 HB ILE A 26 21.624 9.620 -4.721 1.00 33.54 H new ATOM 0 HG12 ILE A 26 21.194 7.396 -3.937 1.00 11.15 H new ATOM 0 HG13 ILE A 26 21.803 7.277 -5.576 1.00 11.15 H new ATOM 0 HG21 ILE A 26 23.173 9.035 -6.544 1.00 41.21 H new ATOM 0 HG22 ILE A 26 23.811 10.356 -5.537 1.00 41.21 H new ATOM 0 HG23 ILE A 26 24.450 8.705 -5.349 1.00 41.21 H new ATOM 0 HD11 ILE A 26 22.797 5.560 -4.145 1.00 71.42 H new ATOM 0 HD12 ILE A 26 24.043 6.695 -4.716 1.00 71.42 H new ATOM 0 HD13 ILE A 26 23.425 6.816 -3.052 1.00 71.42 H new ATOM 422 N GLN A 27 22.435 11.656 -2.557 1.00 51.51 N ATOM 423 CA GLN A 27 22.638 13.098 -2.466 1.00 31.52 C ATOM 424 C GLN A 27 23.907 13.420 -1.684 1.00 13.04 C ATOM 425 O GLN A 27 24.506 14.479 -1.863 1.00 44.12 O ATOM 426 CB GLN A 27 21.432 13.763 -1.801 1.00 34.54 C ATOM 427 CG GLN A 27 21.574 15.268 -1.649 1.00 51.41 C ATOM 428 CD GLN A 27 21.892 15.959 -2.960 1.00 44.43 C ATOM 429 OE1 GLN A 27 20.856 16.396 -3.667 1.00 0.12 O flip ATOM 430 NE2 GLN A 27 23.057 16.099 -3.335 1.00 2.25 N flip ATOM 0 H GLN A 27 21.536 11.333 -2.199 1.00 51.51 H new ATOM 0 HA GLN A 27 22.747 13.489 -3.478 1.00 31.52 H new ATOM 0 HB2 GLN A 27 20.539 13.548 -2.389 1.00 34.54 H new ATOM 0 HB3 GLN A 27 21.280 13.320 -0.817 1.00 34.54 H new ATOM 0 HG2 GLN A 27 20.649 15.677 -1.242 1.00 51.41 H new ATOM 0 HG3 GLN A 27 22.363 15.484 -0.928 1.00 51.41 H new ATOM 0 HE21 GLN A 27 23.823 15.748 -2.761 1.00 2.25 H new ATOM 0 HE22 GLN A 27 23.255 16.566 -4.220 1.00 2.25 H new