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= -0.0456 K(o=-0.046,f=-2.5!) USER MOD Single : A 17 MET CE :methyl 156:sc= -0.079 (180deg=-0.179) 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 1.289 -2.450 -2.743 1.00 0.00 N ATOM 250 CA GLN A 16 0.680 -3.221 -1.651 1.00 0.00 C ATOM 251 C GLN A 16 0.695 -2.442 -0.328 1.00 0.00 C ATOM 252 O GLN A 16 -0.285 -2.473 0.417 1.00 0.00 O ATOM 253 CB GLN A 16 1.421 -4.557 -1.485 1.00 0.00 C ATOM 254 CG GLN A 16 1.338 -5.485 -2.707 1.00 0.00 C ATOM 255 CD GLN A 16 0.003 -6.216 -2.840 1.00 0.00 C ATOM 256 OE1 GLN A 16 -1.066 -5.740 -2.481 1.00 0.00 O ATOM 257 NE2 GLN A 16 0.011 -7.426 -3.356 1.00 0.00 N ATOM 0 HA GLN A 16 -0.362 -3.408 -1.911 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.470 -4.353 -1.270 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.014 -5.079 -0.619 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.511 -4.898 -3.609 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.140 -6.221 -2.647 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.890 -7.844 -3.662 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.861 -7.946 -3.450 1.00 0.00 H new ATOM 266 N MET A 17 1.764 -1.688 -0.045 1.00 0.00 N ATOM 267 CA MET A 17 1.843 -0.817 1.133 1.00 0.00 C ATOM 268 C MET A 17 0.810 0.314 1.096 1.00 0.00 C ATOM 269 O MET A 17 0.145 0.582 2.097 1.00 0.00 O ATOM 270 CB MET A 17 3.252 -0.238 1.266 1.00 0.00 C ATOM 271 CG MET A 17 4.345 -1.286 1.485 1.00 0.00 C ATOM 272 SD MET A 17 4.220 -2.286 3.000 1.00 0.00 S ATOM 273 CE MET A 17 3.377 -3.765 2.363 1.00 0.00 C ATOM 0 H MET A 17 2.600 -1.665 -0.628 1.00 0.00 H new ATOM 0 HA MET A 17 1.616 -1.432 2.003 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.485 0.330 0.366 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.266 0.465 2.099 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.346 -1.962 0.630 1.00 0.00 H new ATOM 0 HG3 MET A 17 5.309 -0.777 1.491 1.00 0.00 H new ATOM 0 HE1 MET A 17 3.596 -4.615 3.009 1.00 0.00 H new ATOM 0 HE2 MET A 17 2.301 -3.591 2.344 1.00 0.00 H new ATOM 0 HE3 MET A 17 3.728 -3.977 1.353 1.00 0.00 H new ATOM 283 N ALA A 18 0.625 0.934 -0.070 1.00 0.00 N ATOM 284 CA ALA A 18 -0.409 1.945 -0.306 1.00 0.00 C ATOM 285 C ALA A 18 -1.822 1.415 -0.009 1.00 0.00 C ATOM 286 O ALA A 18 -2.624 2.104 0.621 1.00 0.00 O ATOM 287 CB ALA A 18 -0.289 2.472 -1.741 1.00 0.00 C ATOM 0 H ALA A 18 1.199 0.745 -0.892 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.248 2.770 0.388 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.058 3.224 -1.918 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.695 2.918 -1.884 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.419 1.648 -2.443 1.00 0.00 H new ATOM 293 N VAL A 19 -2.102 0.161 -0.376 1.00 0.00 N ATOM 294 CA VAL A 19 -3.350 -0.535 -0.016 1.00 0.00 C ATOM 295 C VAL A 19 -3.500 -0.671 1.503 1.00 0.00 C ATOM 296 O VAL A 19 -4.557 -0.322 2.028 1.00 0.00 O ATOM 297 CB VAL A 19 -3.458 -1.891 -0.743 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.632 -2.752 -0.272 1.00 0.00 C ATOM 299 CG2 VAL A 19 -3.621 -1.664 -2.251 1.00 0.00 C ATOM 0 H VAL A 19 -1.467 -0.408 -0.936 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.187 0.076 -0.356 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.536 -2.424 -0.509 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.642 -3.689 -0.829 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.525 -2.963 0.792 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.567 -2.218 -0.443 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.697 -2.626 -2.758 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.525 -1.084 -2.436 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.757 -1.120 -2.633 1.00 0.00 H new ATOM 309 N LYS A 20 -2.458 -1.078 2.248 1.00 0.00 N ATOM 310 CA LYS A 20 -2.531 -1.210 3.728 1.00 0.00 C ATOM 311 C LYS A 20 -2.889 0.115 4.390 1.00 0.00 C ATOM 312 O LYS A 20 -3.646 0.163 5.359 1.00 0.00 O ATOM 313 CB LYS A 20 -1.218 -1.717 4.351 1.00 0.00 C ATOM 314 CG LYS A 20 -0.574 -2.950 3.716 1.00 0.00 C ATOM 315 CD LYS A 20 -1.539 -3.996 3.179 1.00 0.00 C ATOM 316 CE LYS A 20 -2.200 -4.687 4.361 1.00 0.00 C ATOM 317 NZ LYS A 20 -3.114 -5.778 3.934 1.00 0.00 N ATOM 0 H LYS A 20 -1.549 -1.324 1.856 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.313 -1.947 3.910 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.493 -0.904 4.320 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.406 -1.937 5.402 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.068 -2.621 2.899 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.070 -3.423 4.457 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.291 -3.528 2.544 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.008 -4.722 2.563 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.431 -5.095 5.017 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.759 -3.954 4.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.542 -6.220 4.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.863 -5.386 3.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.577 -6.492 3.402 1.00 0.00 H new ATOM 331 N LYS A 21 -2.349 1.186 3.819 1.00 0.00 N ATOM 332 CA LYS A 21 -2.568 2.580 4.241 1.00 0.00 C ATOM 333 C LYS A 21 -3.986 3.073 3.933 1.00 0.00 C ATOM 334 O LYS A 21 -4.539 3.845 4.716 1.00 0.00 O ATOM 335 CB LYS A 21 -1.505 3.483 3.601 1.00 0.00 C ATOM 336 CG LYS A 21 -0.109 3.186 4.177 1.00 0.00 C ATOM 337 CD LYS A 21 1.018 3.724 3.290 1.00 0.00 C ATOM 338 CE LYS A 21 0.957 5.248 3.125 1.00 0.00 C ATOM 339 NZ LYS A 21 2.093 5.755 2.314 1.00 0.00 N ATOM 0 H LYS A 21 -1.721 1.113 3.018 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.467 2.624 5.325 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.497 3.332 2.522 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.759 4.529 3.774 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.028 3.628 5.170 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.010 2.109 4.297 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.980 3.446 3.721 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.961 3.253 2.309 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.017 5.526 2.649 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.970 5.722 4.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.020 6.788 2.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.989 5.511 2.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.066 5.321 1.369 1.00 0.00 H new ATOM 353 N TYR A 22 -4.615 2.588 2.861 1.00 0.00 N ATOM 354 CA TYR A 22 -6.034 2.829 2.580 1.00 0.00 C ATOM 355 C TYR A 22 -6.950 2.094 3.572 1.00 0.00 C ATOM 356 O TYR A 22 -7.890 2.703 4.083 1.00 0.00 O ATOM 357 CB TYR A 22 -6.382 2.419 1.144 1.00 0.00 C ATOM 358 CG TYR A 22 -5.608 3.073 0.004 1.00 0.00 C ATOM 359 CD1 TYR A 22 -5.065 4.372 0.120 1.00 0.00 C ATOM 360 CD2 TYR A 22 -5.449 2.361 -1.203 1.00 0.00 C ATOM 361 CE1 TYR A 22 -4.335 4.934 -0.946 1.00 0.00 C ATOM 362 CE2 TYR A 22 -4.717 2.916 -2.269 1.00 0.00 C ATOM 363 CZ TYR A 22 -4.152 4.203 -2.141 1.00 0.00 C ATOM 364 OH TYR A 22 -3.443 4.736 -3.172 1.00 0.00 O ATOM 0 H TYR A 22 -4.152 2.013 2.158 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.204 3.899 2.697 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.247 1.340 1.063 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.442 2.621 0.987 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.210 4.936 1.029 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.893 1.382 -1.310 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.915 5.924 -0.850 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.588 2.358 -3.184 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.415 4.097 -3.915 1.00 0.00 H new ATOM 374 N LEU A 23 -6.672 0.826 3.914 1.00 0.00 N ATOM 375 CA LEU A 23 -7.361 0.130 5.009 1.00 0.00 C ATOM 376 C LEU A 23 -7.192 0.858 6.351 1.00 0.00 C ATOM 377 O LEU A 23 -8.167 1.076 7.070 1.00 0.00 O ATOM 378 CB LEU A 23 -6.907 -1.344 5.105 1.00 0.00 C ATOM 379 CG LEU A 23 -7.494 -2.337 4.077 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.977 -2.106 3.798 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.781 -2.293 2.732 1.00 0.00 C ATOM 0 H LEU A 23 -5.968 0.259 3.442 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.426 0.137 4.777 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.821 -1.369 5.015 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.152 -1.708 6.103 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.348 -3.308 4.550 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.328 -2.836 3.068 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.543 -2.217 4.723 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.121 -1.100 3.403 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.239 -3.013 2.054 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.864 -1.292 2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.729 -2.543 2.870 1.00 0.00 H new ATOM 393 N ALA A 24 -5.980 1.311 6.660 1.00 0.00 N ATOM 394 CA ALA A 24 -5.692 2.101 7.860 1.00 0.00 C ATOM 395 C ALA A 24 -6.448 3.442 7.901 1.00 0.00 C ATOM 396 O ALA A 24 -6.841 3.893 8.977 1.00 0.00 O ATOM 397 CB ALA A 24 -4.179 2.318 7.965 1.00 0.00 C ATOM 0 H ALA A 24 -5.159 1.139 6.080 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.049 1.537 8.722 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.957 2.905 8.856 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.677 1.353 8.032 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.826 2.850 7.082 1.00 0.00 H new ATOM 403 N ALA A 25 -6.703 4.062 6.746 1.00 0.00 N ATOM 404 CA ALA A 25 -7.495 5.286 6.649 1.00 0.00 C ATOM 405 C ALA A 25 -8.963 5.110 7.081 1.00 0.00 C ATOM 406 O ALA A 25 -9.530 6.027 7.680 1.00 0.00 O ATOM 407 CB ALA A 25 -7.396 5.835 5.219 1.00 0.00 C ATOM 0 H ALA A 25 -6.362 3.724 5.846 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.077 6.003 7.355 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.985 6.749 5.139 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.354 6.053 4.984 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.779 5.094 4.517 1.00 0.00 H new ATOM 413 N VAL A 26 -9.575 3.943 6.831 1.00 0.00 N ATOM 414 CA VAL A 26 -10.969 3.663 7.255 1.00 0.00 C ATOM 415 C VAL A 26 -11.049 3.432 8.760 1.00 0.00 C ATOM 416 O VAL A 26 -11.943 3.949 9.431 1.00 0.00 O ATOM 417 CB VAL A 26 -11.667 2.516 6.483 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.060 2.311 5.096 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.690 1.125 7.141 1.00 0.00 C ATOM 0 H VAL A 26 -9.130 3.170 6.336 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.527 4.563 6.996 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.693 2.882 6.461 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.578 1.498 4.589 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.164 3.227 4.514 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.003 2.062 5.194 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.210 0.423 6.489 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.668 0.782 7.302 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.208 1.184 8.098 1.00 0.00 H new ATOM 429 N LEU A 27 -10.065 2.713 9.304 1.00 0.00 N ATOM 430 CA LEU A 27 -9.880 2.524 10.740 1.00 0.00 C ATOM 431 C LEU A 27 -9.628 3.861 11.454 1.00 0.00 C ATOM 432 O LEU A 27 -10.143 4.102 12.546 1.00 0.00 O ATOM 433 CB LEU A 27 -8.710 1.549 10.922 1.00 0.00 C ATOM 434 CG LEU A 27 -8.947 0.161 10.296 1.00 0.00 C ATOM 435 CD1 LEU A 27 -7.679 -0.668 10.434 1.00 0.00 C ATOM 436 CD2 LEU A 27 -10.124 -0.569 10.933 1.00 0.00 C ATOM 0 H LEU A 27 -9.359 2.236 8.743 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.783 2.113 11.192 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.814 1.987 10.482 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.515 1.427 11.987 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.195 0.303 9.244 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.838 -1.652 9.993 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.859 -0.168 9.918 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.430 -0.779 11.489 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -10.250 -1.542 10.457 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.933 -0.708 11.997 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -11.032 0.020 10.801 1.00 0.00 H new ATOM 448 N GLY A 28 -8.914 4.767 10.786 1.00 0.00 N ATOM 449 CA GLY A 28 -8.733 6.164 11.177 1.00 0.00 C ATOM 450 C GLY A 28 -10.039 6.940 11.383 1.00 0.00 C ATOM 451 O GLY A 28 -10.115 7.752 12.306 1.00 0.00 O ATOM 0 H GLY A 28 -8.425 4.537 9.921 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.155 6.198 12.101 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.142 6.669 10.413 1.00 0.00 H new