USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 16 GLN : amide:sc= -0.0706 K(o=-0.071,f=-1.9!) USER MOD Single : A 17 MET CE :methyl 173:sc= 0 (180deg=-0.0419) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 249 N GLN A 16 1.004 -1.656 -3.291 1.00 0.00 N ATOM 250 CA GLN A 16 0.303 -2.278 -2.165 1.00 0.00 C ATOM 251 C GLN A 16 0.405 -1.420 -0.893 1.00 0.00 C ATOM 252 O GLN A 16 -0.575 -1.312 -0.158 1.00 0.00 O ATOM 253 CB GLN A 16 0.882 -3.678 -1.916 1.00 0.00 C ATOM 254 CG GLN A 16 0.858 -4.622 -3.131 1.00 0.00 C ATOM 255 CD GLN A 16 -0.533 -5.082 -3.560 1.00 0.00 C ATOM 256 OE1 GLN A 16 -1.449 -4.306 -3.798 1.00 0.00 O ATOM 257 NE2 GLN A 16 -0.741 -6.370 -3.711 1.00 0.00 N ATOM 0 HA GLN A 16 -0.754 -2.359 -2.418 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.913 -3.573 -1.578 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.326 -4.144 -1.103 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.334 -4.119 -3.973 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.461 -5.501 -2.902 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.009 -7.034 -3.518 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.653 -6.706 -4.021 1.00 0.00 H new ATOM 266 N MET A 17 1.535 -0.739 -0.655 1.00 0.00 N ATOM 267 CA MET A 17 1.701 0.207 0.459 1.00 0.00 C ATOM 268 C MET A 17 0.675 1.342 0.406 1.00 0.00 C ATOM 269 O MET A 17 0.055 1.685 1.414 1.00 0.00 O ATOM 270 CB MET A 17 3.113 0.806 0.437 1.00 0.00 C ATOM 271 CG MET A 17 4.217 -0.227 0.658 1.00 0.00 C ATOM 272 SD MET A 17 5.899 0.462 0.663 1.00 0.00 S ATOM 273 CE MET A 17 5.905 1.321 2.262 1.00 0.00 C ATOM 0 H MET A 17 2.368 -0.830 -1.236 1.00 0.00 H new ATOM 0 HA MET A 17 1.544 -0.352 1.381 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.275 1.300 -0.521 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.185 1.574 1.207 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.041 -0.731 1.608 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.150 -0.985 -0.122 1.00 0.00 H new ATOM 0 HE1 MET A 17 6.908 1.692 2.472 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.208 2.159 2.228 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.602 0.629 3.048 1.00 0.00 H new ATOM 283 N ALA A 18 0.449 1.871 -0.798 1.00 0.00 N ATOM 284 CA ALA A 18 -0.584 2.868 -1.090 1.00 0.00 C ATOM 285 C ALA A 18 -2.009 2.395 -0.727 1.00 0.00 C ATOM 286 O ALA A 18 -2.847 3.208 -0.335 1.00 0.00 O ATOM 287 CB ALA A 18 -0.476 3.260 -2.568 1.00 0.00 C ATOM 0 H ALA A 18 0.994 1.611 -1.620 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.409 3.739 -0.459 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.238 4.002 -2.804 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.511 3.679 -2.762 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.624 2.377 -3.190 1.00 0.00 H new ATOM 293 N VAL A 19 -2.276 1.086 -0.814 1.00 0.00 N ATOM 294 CA VAL A 19 -3.552 0.456 -0.429 1.00 0.00 C ATOM 295 C VAL A 19 -3.648 0.230 1.085 1.00 0.00 C ATOM 296 O VAL A 19 -4.704 0.495 1.659 1.00 0.00 O ATOM 297 CB VAL A 19 -3.764 -0.852 -1.224 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.954 -1.688 -0.740 1.00 0.00 C ATOM 299 CG2 VAL A 19 -4.003 -0.527 -2.704 1.00 0.00 C ATOM 0 H VAL A 19 -1.593 0.414 -1.164 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.359 1.143 -0.685 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.857 -1.437 -1.071 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.037 -2.589 -1.348 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.803 -1.966 0.303 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.870 -1.104 -0.831 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.152 -1.452 -3.260 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.889 0.101 -2.800 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.138 0.002 -3.105 1.00 0.00 H new ATOM 309 N LYS A 20 -2.564 -0.173 1.773 1.00 0.00 N ATOM 310 CA LYS A 20 -2.574 -0.436 3.238 1.00 0.00 C ATOM 311 C LYS A 20 -2.998 0.785 4.040 1.00 0.00 C ATOM 312 O LYS A 20 -3.667 0.674 5.066 1.00 0.00 O ATOM 313 CB LYS A 20 -1.206 -0.904 3.767 1.00 0.00 C ATOM 314 CG LYS A 20 -0.536 -2.074 3.042 1.00 0.00 C ATOM 315 CD LYS A 20 -1.480 -3.114 2.458 1.00 0.00 C ATOM 316 CE LYS A 20 -2.076 -3.918 3.604 1.00 0.00 C ATOM 317 NZ LYS A 20 -2.964 -5.007 3.122 1.00 0.00 N ATOM 0 H LYS A 20 -1.655 -0.327 1.337 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.303 -1.235 3.372 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.524 -0.054 3.738 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.326 -1.180 4.815 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.079 -1.674 2.236 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.138 -2.572 3.739 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.270 -2.630 1.884 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.944 -3.770 1.773 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.272 -4.345 4.203 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.641 -3.253 4.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.348 -5.528 3.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.747 -4.599 2.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.420 -5.657 2.520 1.00 0.00 H new ATOM 331 N LYS A 21 -2.629 1.950 3.516 1.00 0.00 N ATOM 332 CA LYS A 21 -2.970 3.282 4.050 1.00 0.00 C ATOM 333 C LYS A 21 -4.479 3.564 4.059 1.00 0.00 C ATOM 334 O LYS A 21 -4.963 4.237 4.969 1.00 0.00 O ATOM 335 CB LYS A 21 -2.207 4.350 3.253 1.00 0.00 C ATOM 336 CG LYS A 21 -0.702 4.305 3.574 1.00 0.00 C ATOM 337 CD LYS A 21 0.147 5.038 2.533 1.00 0.00 C ATOM 338 CE LYS A 21 -0.215 6.518 2.374 1.00 0.00 C ATOM 339 NZ LYS A 21 0.157 7.325 3.567 1.00 0.00 N ATOM 0 H LYS A 21 -2.060 2.003 2.671 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.665 3.311 5.096 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.360 4.191 2.186 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.604 5.338 3.488 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.531 4.749 4.554 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.379 3.266 3.634 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.198 4.958 2.813 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.035 4.540 1.570 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.289 6.920 1.495 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.287 6.610 2.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.108 8.318 3.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.344 6.961 4.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.183 7.261 3.723 1.00 0.00 H new ATOM 353 N TYR A 22 -5.233 3.016 3.105 1.00 0.00 N ATOM 354 CA TYR A 22 -6.698 3.090 3.094 1.00 0.00 C ATOM 355 C TYR A 22 -7.345 2.110 4.083 1.00 0.00 C ATOM 356 O TYR A 22 -8.285 2.502 4.774 1.00 0.00 O ATOM 357 CB TYR A 22 -7.229 2.867 1.673 1.00 0.00 C ATOM 358 CG TYR A 22 -7.049 4.070 0.764 1.00 0.00 C ATOM 359 CD1 TYR A 22 -7.866 5.206 0.938 1.00 0.00 C ATOM 360 CD2 TYR A 22 -6.067 4.062 -0.245 1.00 0.00 C ATOM 361 CE1 TYR A 22 -7.696 6.332 0.108 1.00 0.00 C ATOM 362 CE2 TYR A 22 -5.893 5.185 -1.077 1.00 0.00 C ATOM 363 CZ TYR A 22 -6.709 6.325 -0.901 1.00 0.00 C ATOM 364 OH TYR A 22 -6.548 7.417 -1.699 1.00 0.00 O ATOM 0 H TYR A 22 -4.844 2.505 2.313 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.975 4.091 3.424 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.719 2.010 1.233 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.288 2.616 1.725 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.623 5.213 1.708 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.444 3.190 -0.382 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.322 7.202 0.244 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.137 5.175 -1.848 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.827 7.250 -2.341 1.00 0.00 H new ATOM 374 N LEU A 23 -6.834 0.880 4.235 1.00 0.00 N ATOM 375 CA LEU A 23 -7.262 -0.031 5.308 1.00 0.00 C ATOM 376 C LEU A 23 -7.029 0.572 6.702 1.00 0.00 C ATOM 377 O LEU A 23 -7.910 0.534 7.563 1.00 0.00 O ATOM 378 CB LEU A 23 -6.575 -1.410 5.176 1.00 0.00 C ATOM 379 CG LEU A 23 -7.060 -2.334 4.040 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.582 -2.381 3.916 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.508 -1.940 2.674 1.00 0.00 C ATOM 0 H LEU A 23 -6.117 0.490 3.623 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.336 -0.176 5.196 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.506 -1.243 5.043 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.700 -1.941 6.120 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.680 -3.315 4.325 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.860 -3.048 3.100 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.012 -2.749 4.848 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.962 -1.380 3.712 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.885 -2.628 1.917 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.824 -0.925 2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.419 -1.985 2.695 1.00 0.00 H new ATOM 393 N ALA A 24 -5.875 1.205 6.900 1.00 0.00 N ATOM 394 CA ALA A 24 -5.543 1.936 8.122 1.00 0.00 C ATOM 395 C ALA A 24 -6.478 3.133 8.387 1.00 0.00 C ATOM 396 O ALA A 24 -6.784 3.432 9.544 1.00 0.00 O ATOM 397 CB ALA A 24 -4.081 2.384 8.041 1.00 0.00 C ATOM 0 H ALA A 24 -5.130 1.225 6.203 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.686 1.264 8.968 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.817 2.931 8.946 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.437 1.510 7.945 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.946 3.030 7.174 1.00 0.00 H new ATOM 403 N ALA A 25 -6.975 3.794 7.339 1.00 0.00 N ATOM 404 CA ALA A 25 -7.959 4.868 7.465 1.00 0.00 C ATOM 405 C ALA A 25 -9.321 4.390 8.004 1.00 0.00 C ATOM 406 O ALA A 25 -9.952 5.120 8.773 1.00 0.00 O ATOM 407 CB ALA A 25 -8.115 5.575 6.112 1.00 0.00 C ATOM 0 H ALA A 25 -6.704 3.597 6.376 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.583 5.571 8.209 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.848 6.376 6.203 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.156 5.993 5.807 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.452 4.858 5.363 1.00 0.00 H new ATOM 413 N VAL A 26 -9.768 3.171 7.665 1.00 0.00 N ATOM 414 CA VAL A 26 -11.040 2.610 8.190 1.00 0.00 C ATOM 415 C VAL A 26 -10.894 2.229 9.661 1.00 0.00 C ATOM 416 O VAL A 26 -11.778 2.511 10.471 1.00 0.00 O ATOM 417 CB VAL A 26 -11.646 1.450 7.355 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.134 1.440 5.916 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.438 0.022 7.887 1.00 0.00 C ATOM 0 H VAL A 26 -9.272 2.547 7.029 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.769 3.415 8.096 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.709 1.682 7.427 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.588 0.610 5.374 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.398 2.379 5.429 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.050 1.324 5.916 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -11.910 -0.691 7.211 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.371 -0.191 7.951 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.885 -0.066 8.877 1.00 0.00 H new ATOM 429 N LEU A 27 -9.738 1.667 10.024 1.00 0.00 N ATOM 430 CA LEU A 27 -9.343 1.439 11.418 1.00 0.00 C ATOM 431 C LEU A 27 -9.283 2.765 12.202 1.00 0.00 C ATOM 432 O LEU A 27 -9.688 2.822 13.363 1.00 0.00 O ATOM 433 CB LEU A 27 -7.986 0.716 11.411 1.00 0.00 C ATOM 434 CG LEU A 27 -8.047 -0.825 11.389 1.00 0.00 C ATOM 435 CD1 LEU A 27 -9.045 -1.436 10.403 1.00 0.00 C ATOM 436 CD2 LEU A 27 -6.663 -1.343 11.005 1.00 0.00 C ATOM 0 H LEU A 27 -9.040 1.353 9.349 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.083 0.820 11.925 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.422 1.051 10.541 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -7.426 1.026 12.293 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.379 -1.119 12.385 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.005 -2.523 10.471 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.051 -1.094 10.645 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.791 -1.126 9.389 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.676 -2.433 10.981 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.392 -0.962 10.020 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.931 -1.005 11.739 1.00 0.00 H new ATOM 448 N GLY A 28 -8.864 3.850 11.545 1.00 0.00 N ATOM 449 CA GLY A 28 -8.914 5.220 12.056 1.00 0.00 C ATOM 450 C GLY A 28 -10.322 5.726 12.387 1.00 0.00 C ATOM 451 O GLY A 28 -10.493 6.418 13.392 1.00 0.00 O ATOM 0 H GLY A 28 -8.466 3.795 10.608 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.300 5.282 12.954 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.467 5.886 11.318 1.00 0.00 H new