USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 93 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 GLN : amide:sc= -1.18 K(o=-1.2,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 132:sc= 0.00117 USER MOD ----------------------------------------------------------------- ATOM 224 N GLN A 15 0.620 -0.209 9.360 1.00 0.00 N ATOM 225 CA GLN A 15 1.028 -1.387 8.613 1.00 0.00 C ATOM 226 C GLN A 15 0.930 -1.279 7.096 1.00 0.00 C ATOM 227 O GLN A 15 1.871 -1.654 6.409 1.00 0.00 O ATOM 228 CB GLN A 15 0.401 -2.648 9.220 1.00 0.00 C ATOM 229 CG GLN A 15 -1.071 -2.896 8.868 1.00 0.00 C ATOM 230 CD GLN A 15 -1.218 -3.953 7.774 1.00 0.00 C ATOM 231 OE1 GLN A 15 -1.213 -5.144 8.058 1.00 0.00 O ATOM 232 NE2 GLN A 15 -1.354 -3.541 6.518 1.00 0.00 N ATOM 0 HA GLN A 15 2.108 -1.472 8.736 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.983 -3.512 8.898 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.491 -2.590 10.305 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.610 -3.217 9.760 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.529 -1.964 8.538 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.355 -2.543 6.306 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.457 -4.222 5.766 1.00 0.00 H new ATOM 241 N LYS A 16 -0.142 -0.725 6.537 1.00 0.00 N ATOM 242 CA LYS A 16 -0.313 -0.523 5.109 1.00 0.00 C ATOM 243 C LYS A 16 0.866 0.278 4.588 1.00 0.00 C ATOM 244 O LYS A 16 1.343 0.039 3.476 1.00 0.00 O ATOM 245 CB LYS A 16 -1.643 0.206 4.854 1.00 0.00 C ATOM 246 CG LYS A 16 -1.816 0.677 3.405 1.00 0.00 C ATOM 247 CD LYS A 16 -1.406 2.152 3.207 1.00 0.00 C ATOM 248 CE LYS A 16 -2.668 3.031 3.219 1.00 0.00 C ATOM 249 NZ LYS A 16 -2.371 4.427 2.857 1.00 0.00 N ATOM 0 H LYS A 16 -0.937 -0.396 7.085 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.346 -1.478 4.584 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.467 -0.459 5.112 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.708 1.068 5.518 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.217 0.046 2.748 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.857 0.550 3.107 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.724 2.462 3.999 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.874 2.271 2.263 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.400 2.624 2.522 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.121 3.002 4.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.248 4.985 2.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.692 4.825 3.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.963 4.458 1.901 1.00 0.00 H new ATOM 263 N LEU A 17 1.345 1.210 5.417 1.00 0.00 N ATOM 264 CA LEU A 17 2.334 2.165 4.992 1.00 0.00 C ATOM 265 C LEU A 17 3.689 1.455 4.828 1.00 0.00 C ATOM 266 O LEU A 17 4.582 1.960 4.152 1.00 0.00 O ATOM 267 CB LEU A 17 2.332 3.385 5.944 1.00 0.00 C ATOM 268 CG LEU A 17 2.932 4.574 5.188 1.00 0.00 C ATOM 269 CD1 LEU A 17 1.828 5.464 4.592 1.00 0.00 C ATOM 270 CD2 LEU A 17 3.900 5.410 6.021 1.00 0.00 C ATOM 0 H LEU A 17 1.052 1.311 6.389 1.00 0.00 H new ATOM 0 HA LEU A 17 2.099 2.576 4.010 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.317 3.613 6.270 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.914 3.170 6.840 1.00 0.00 H new ATOM 0 HG LEU A 17 3.521 4.140 4.380 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.282 6.300 4.061 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.224 4.879 3.899 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.195 5.844 5.394 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.283 6.233 5.417 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.379 5.810 6.891 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.730 4.785 6.351 1.00 0.00 H new ATOM 282 N VAL A 18 3.822 0.250 5.398 1.00 0.00 N ATOM 283 CA VAL A 18 5.004 -0.584 5.295 1.00 0.00 C ATOM 284 C VAL A 18 4.754 -1.723 4.301 1.00 0.00 C ATOM 285 O VAL A 18 5.519 -1.926 3.360 1.00 0.00 O ATOM 286 CB VAL A 18 5.378 -1.072 6.700 1.00 0.00 C ATOM 287 CG1 VAL A 18 6.428 -2.189 6.680 1.00 0.00 C ATOM 288 CG2 VAL A 18 5.901 0.108 7.533 1.00 0.00 C ATOM 0 H VAL A 18 3.083 -0.175 5.958 1.00 0.00 H new ATOM 0 HA VAL A 18 5.852 -0.022 4.904 1.00 0.00 H new ATOM 0 HB VAL A 18 4.474 -1.486 7.147 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.654 -2.495 7.702 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.041 -3.042 6.123 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.337 -1.825 6.201 1.00 0.00 H new ATOM 0 HG21 VAL A 18 6.166 -0.241 8.531 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.782 0.532 7.051 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.126 0.871 7.609 1.00 0.00 H new ATOM 298 N PHE A 19 3.672 -2.472 4.517 1.00 0.00 N ATOM 299 CA PHE A 19 3.278 -3.635 3.743 1.00 0.00 C ATOM 300 C PHE A 19 3.231 -3.292 2.260 1.00 0.00 C ATOM 301 O PHE A 19 3.798 -4.025 1.459 1.00 0.00 O ATOM 302 CB PHE A 19 1.914 -4.170 4.211 1.00 0.00 C ATOM 303 CG PHE A 19 1.931 -5.087 5.425 1.00 0.00 C ATOM 304 CD1 PHE A 19 2.650 -4.749 6.589 1.00 0.00 C ATOM 305 CD2 PHE A 19 1.193 -6.287 5.395 1.00 0.00 C ATOM 306 CE1 PHE A 19 2.632 -5.601 7.706 1.00 0.00 C ATOM 307 CE2 PHE A 19 1.174 -7.137 6.514 1.00 0.00 C ATOM 308 CZ PHE A 19 1.892 -6.794 7.671 1.00 0.00 C ATOM 0 H PHE A 19 3.020 -2.269 5.274 1.00 0.00 H new ATOM 0 HA PHE A 19 4.022 -4.416 3.900 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.271 -3.319 4.434 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.455 -4.708 3.382 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.218 -3.831 6.623 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.639 -6.555 4.507 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.188 -5.338 8.593 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.606 -8.055 6.484 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.875 -7.446 8.532 1.00 0.00 H new ATOM 318 N PHE A 20 2.566 -2.195 1.877 1.00 0.00 N ATOM 319 CA PHE A 20 2.477 -1.837 0.468 1.00 0.00 C ATOM 320 C PHE A 20 3.877 -1.606 -0.098 1.00 0.00 C ATOM 321 O PHE A 20 4.226 -2.120 -1.160 1.00 0.00 O ATOM 322 CB PHE A 20 1.590 -0.602 0.267 1.00 0.00 C ATOM 323 CG PHE A 20 0.842 -0.585 -1.053 1.00 0.00 C ATOM 324 CD1 PHE A 20 1.512 -0.269 -2.251 1.00 0.00 C ATOM 325 CD2 PHE A 20 -0.531 -0.896 -1.086 1.00 0.00 C ATOM 326 CE1 PHE A 20 0.803 -0.233 -3.465 1.00 0.00 C ATOM 327 CE2 PHE A 20 -1.240 -0.851 -2.298 1.00 0.00 C ATOM 328 CZ PHE A 20 -0.574 -0.514 -3.488 1.00 0.00 C ATOM 0 H PHE A 20 2.092 -1.555 2.514 1.00 0.00 H new ATOM 0 HA PHE A 20 2.013 -2.662 -0.073 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.868 -0.550 1.082 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.210 0.292 0.333 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.570 -0.054 -2.237 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.042 -1.171 -0.175 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.318 0.011 -4.382 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.296 -1.075 -2.315 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.119 -0.471 -4.419 1.00 0.00 H new ATOM 338 N ALA A 21 4.684 -0.835 0.636 1.00 0.00 N ATOM 339 CA ALA A 21 6.039 -0.516 0.228 1.00 0.00 C ATOM 340 C ALA A 21 6.848 -1.791 0.012 1.00 0.00 C ATOM 341 O ALA A 21 7.512 -1.926 -1.010 1.00 0.00 O ATOM 342 CB ALA A 21 6.696 0.430 1.236 1.00 0.00 C ATOM 0 H ALA A 21 4.410 -0.419 1.526 1.00 0.00 H new ATOM 0 HA ALA A 21 6.008 0.008 -0.727 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.712 0.658 0.913 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.119 1.353 1.298 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.725 -0.046 2.216 1.00 0.00 H new ATOM 348 N GLU A 22 6.762 -2.746 0.938 1.00 0.00 N ATOM 349 CA GLU A 22 7.357 -4.060 0.775 1.00 0.00 C ATOM 350 C GLU A 22 6.816 -4.774 -0.459 1.00 0.00 C ATOM 351 O GLU A 22 7.577 -5.286 -1.276 1.00 0.00 O ATOM 352 CB GLU A 22 7.107 -4.875 2.054 1.00 0.00 C ATOM 353 CG GLU A 22 8.296 -4.808 3.025 1.00 0.00 C ATOM 354 CD GLU A 22 9.463 -5.693 2.591 1.00 0.00 C ATOM 355 OE1 GLU A 22 9.320 -6.449 1.636 1.00 0.00 O ATOM 356 OE2 GLU A 22 10.513 -5.747 3.456 1.00 0.00 O ATOM 0 H GLU A 22 6.274 -2.623 1.825 1.00 0.00 H new ATOM 0 HA GLU A 22 8.430 -3.952 0.619 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.212 -4.502 2.552 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.914 -5.915 1.789 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.638 -3.776 3.104 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.966 -5.111 4.019 1.00 0.00 H new ATOM 364 N ASP A 23 5.495 -4.808 -0.591 1.00 0.00 N ATOM 365 CA ASP A 23 4.829 -5.520 -1.670 1.00 0.00 C ATOM 366 C ASP A 23 5.235 -4.977 -3.031 1.00 0.00 C ATOM 367 O ASP A 23 5.210 -5.722 -4.001 1.00 0.00 O ATOM 368 CB ASP A 23 3.298 -5.492 -1.516 1.00 0.00 C ATOM 369 CG ASP A 23 2.733 -6.853 -1.150 1.00 0.00 C ATOM 370 OD1 ASP A 23 3.133 -7.431 -0.144 1.00 0.00 O ATOM 371 OD2 ASP A 23 1.714 -7.302 -1.928 1.00 0.00 O ATOM 0 H ASP A 23 4.855 -4.340 0.051 1.00 0.00 H new ATOM 0 HA ASP A 23 5.153 -6.559 -1.606 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.025 -4.769 -0.748 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.847 -5.152 -2.448 1.00 0.00 H new ATOM 377 N VAL A 24 5.580 -3.695 -3.119 1.00 0.00 N ATOM 378 CA VAL A 24 6.128 -3.116 -4.333 1.00 0.00 C ATOM 379 C VAL A 24 7.625 -3.409 -4.430 1.00 0.00 C ATOM 380 O VAL A 24 8.104 -3.990 -5.406 1.00 0.00 O ATOM 381 CB VAL A 24 5.767 -1.622 -4.386 1.00 0.00 C ATOM 382 CG1 VAL A 24 6.433 -0.908 -5.568 1.00 0.00 C ATOM 383 CG2 VAL A 24 4.246 -1.465 -4.525 1.00 0.00 C ATOM 0 H VAL A 24 5.486 -3.033 -2.349 1.00 0.00 H new ATOM 0 HA VAL A 24 5.687 -3.573 -5.219 1.00 0.00 H new ATOM 0 HB VAL A 24 6.126 -1.171 -3.461 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.149 0.144 -5.564 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.516 -0.992 -5.480 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.108 -1.368 -6.501 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.991 -0.406 -4.562 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.912 -1.951 -5.442 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.753 -1.927 -3.670 1.00 0.00 H new ATOM 393 N GLY A 25 8.360 -2.999 -3.402 1.00 0.00 N ATOM 394 CA GLY A 25 9.812 -2.999 -3.373 1.00 0.00 C ATOM 395 C GLY A 25 10.357 -4.394 -3.642 1.00 0.00 C ATOM 396 O GLY A 25 11.216 -4.576 -4.502 1.00 0.00 O ATOM 0 H GLY A 25 7.945 -2.647 -2.540 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.195 -2.304 -4.120 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.161 -2.648 -2.402 1.00 0.00 H new ATOM 400 N SER A 26 9.830 -5.382 -2.920 1.00 0.00 N ATOM 401 CA SER A 26 10.276 -6.757 -2.986 1.00 0.00 C ATOM 402 C SER A 26 9.320 -7.602 -3.816 1.00 0.00 C ATOM 403 O SER A 26 9.120 -8.778 -3.520 1.00 0.00 O ATOM 404 CB SER A 26 10.449 -7.292 -1.563 1.00 0.00 C ATOM 405 OG SER A 26 11.401 -6.501 -0.876 1.00 0.00 O ATOM 0 H SER A 26 9.065 -5.237 -2.261 1.00 0.00 H new ATOM 0 HA SER A 26 11.241 -6.810 -3.490 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.495 -7.271 -1.036 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.776 -8.332 -1.591 1.00 0.00 H new ATOM 0 HG SER A 26 11.046 -6.251 0.003 1.00 0.00 H new