USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 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= -0.0571 K(o=-0.057,f=-2.8!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) 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 1.422 -2.033 -2.480 1.00 0.00 N ATOM 250 CA GLN A 16 0.854 -2.801 -1.365 1.00 0.00 C ATOM 251 C GLN A 16 0.821 -1.990 -0.063 1.00 0.00 C ATOM 252 O GLN A 16 -0.145 -2.081 0.694 1.00 0.00 O ATOM 253 CB GLN A 16 1.655 -4.098 -1.156 1.00 0.00 C ATOM 254 CG GLN A 16 1.750 -5.012 -2.389 1.00 0.00 C ATOM 255 CD GLN A 16 0.465 -5.777 -2.702 1.00 0.00 C ATOM 256 OE1 GLN A 16 -0.656 -5.327 -2.498 1.00 0.00 O ATOM 257 NE2 GLN A 16 0.574 -6.985 -3.206 1.00 0.00 N ATOM 0 HA GLN A 16 -0.176 -3.044 -1.627 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.664 -3.836 -0.839 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.200 -4.660 -0.340 1.00 0.00 H new ATOM 0 HG2 GLN A 16 2.020 -4.408 -3.255 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.557 -5.728 -2.235 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.497 -7.382 -3.385 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.264 -7.526 -3.419 1.00 0.00 H new ATOM 266 N MET A 17 1.830 -1.146 0.192 1.00 0.00 N ATOM 267 CA MET A 17 1.856 -0.288 1.380 1.00 0.00 C ATOM 268 C MET A 17 0.778 0.808 1.342 1.00 0.00 C ATOM 269 O MET A 17 0.145 1.091 2.358 1.00 0.00 O ATOM 270 CB MET A 17 3.270 0.259 1.607 1.00 0.00 C ATOM 271 CG MET A 17 3.719 1.286 0.571 1.00 0.00 C ATOM 272 SD MET A 17 5.410 1.900 0.796 1.00 0.00 S ATOM 273 CE MET A 17 5.386 3.255 -0.410 1.00 0.00 C ATOM 0 H MET A 17 2.643 -1.040 -0.414 1.00 0.00 H new ATOM 0 HA MET A 17 1.599 -0.898 2.246 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.317 0.714 2.596 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.974 -0.573 1.605 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.638 0.841 -0.421 1.00 0.00 H new ATOM 0 HG3 MET A 17 3.033 2.133 0.598 1.00 0.00 H new ATOM 0 HE1 MET A 17 6.354 3.756 -0.413 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.181 2.855 -1.403 1.00 0.00 H new ATOM 0 HE3 MET A 17 4.608 3.969 -0.139 1.00 0.00 H new ATOM 283 N ALA A 18 0.504 1.362 0.156 1.00 0.00 N ATOM 284 CA ALA A 18 -0.580 2.320 -0.078 1.00 0.00 C ATOM 285 C ALA A 18 -1.970 1.721 0.212 1.00 0.00 C ATOM 286 O ALA A 18 -2.860 2.411 0.715 1.00 0.00 O ATOM 287 CB ALA A 18 -0.486 2.826 -1.522 1.00 0.00 C ATOM 0 H ALA A 18 1.041 1.152 -0.685 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.462 3.152 0.616 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.287 3.540 -1.710 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.477 3.313 -1.675 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.581 1.985 -2.209 1.00 0.00 H new ATOM 293 N VAL A 19 -2.142 0.420 -0.045 1.00 0.00 N ATOM 294 CA VAL A 19 -3.343 -0.341 0.328 1.00 0.00 C ATOM 295 C VAL A 19 -3.466 -0.472 1.850 1.00 0.00 C ATOM 296 O VAL A 19 -4.531 -0.166 2.383 1.00 0.00 O ATOM 297 CB VAL A 19 -3.359 -1.707 -0.388 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.430 -2.662 0.141 1.00 0.00 C ATOM 299 CG2 VAL A 19 -3.596 -1.501 -1.889 1.00 0.00 C ATOM 0 H VAL A 19 -1.441 -0.144 -0.525 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.223 0.208 -0.005 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.388 -2.162 -0.194 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.383 -3.602 -0.409 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.257 -2.852 1.200 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.415 -2.214 0.009 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.607 -2.468 -2.392 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.553 -1.002 -2.041 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.797 -0.886 -2.303 1.00 0.00 H new ATOM 309 N LYS A 20 -2.397 -0.826 2.583 1.00 0.00 N ATOM 310 CA LYS A 20 -2.441 -0.949 4.066 1.00 0.00 C ATOM 311 C LYS A 20 -2.863 0.362 4.717 1.00 0.00 C ATOM 312 O LYS A 20 -3.666 0.394 5.651 1.00 0.00 O ATOM 313 CB LYS A 20 -1.090 -1.373 4.668 1.00 0.00 C ATOM 314 CG LYS A 20 -0.396 -2.576 4.031 1.00 0.00 C ATOM 315 CD LYS A 20 -1.313 -3.687 3.547 1.00 0.00 C ATOM 316 CE LYS A 20 -1.890 -4.391 4.766 1.00 0.00 C ATOM 317 NZ LYS A 20 -2.735 -5.554 4.396 1.00 0.00 N ATOM 0 H LYS A 20 -1.484 -1.035 2.179 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.176 -1.727 4.273 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.412 -0.522 4.612 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.243 -1.590 5.725 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.196 -2.225 3.186 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.301 -2.996 4.756 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.113 -3.278 2.930 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.761 -4.393 2.926 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.076 -4.726 5.409 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.483 -3.683 5.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.106 -6.002 5.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.528 -5.233 3.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.164 -6.243 3.866 1.00 0.00 H new ATOM 331 N LYS A 21 -2.330 1.444 4.158 1.00 0.00 N ATOM 332 CA LYS A 21 -2.634 2.835 4.536 1.00 0.00 C ATOM 333 C LYS A 21 -4.094 3.224 4.271 1.00 0.00 C ATOM 334 O LYS A 21 -4.667 3.975 5.059 1.00 0.00 O ATOM 335 CB LYS A 21 -1.660 3.783 3.822 1.00 0.00 C ATOM 336 CG LYS A 21 -0.237 3.649 4.393 1.00 0.00 C ATOM 337 CD LYS A 21 0.824 4.243 3.462 1.00 0.00 C ATOM 338 CE LYS A 21 0.637 5.751 3.251 1.00 0.00 C ATOM 339 NZ LYS A 21 1.702 6.318 2.383 1.00 0.00 N ATOM 0 H LYS A 21 -1.649 1.382 3.401 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.500 2.923 5.614 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.649 3.562 2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.003 4.812 3.931 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.188 4.149 5.361 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.016 2.596 4.566 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.814 4.057 3.878 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.783 3.736 2.498 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.338 5.938 2.801 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.645 6.258 4.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.544 7.339 2.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.630 6.161 2.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.678 5.851 1.454 1.00 0.00 H new ATOM 353 N TYR A 22 -4.726 2.684 3.225 1.00 0.00 N ATOM 354 CA TYR A 22 -6.163 2.851 2.979 1.00 0.00 C ATOM 355 C TYR A 22 -7.026 2.027 3.949 1.00 0.00 C ATOM 356 O TYR A 22 -7.978 2.578 4.499 1.00 0.00 O ATOM 357 CB TYR A 22 -6.498 2.536 1.519 1.00 0.00 C ATOM 358 CG TYR A 22 -7.988 2.525 1.224 1.00 0.00 C ATOM 359 CD1 TYR A 22 -8.688 3.740 1.087 1.00 0.00 C ATOM 360 CD2 TYR A 22 -8.681 1.300 1.138 1.00 0.00 C ATOM 361 CE1 TYR A 22 -10.078 3.734 0.863 1.00 0.00 C ATOM 362 CE2 TYR A 22 -10.071 1.290 0.916 1.00 0.00 C ATOM 363 CZ TYR A 22 -10.774 2.507 0.781 1.00 0.00 C ATOM 364 OH TYR A 22 -12.118 2.491 0.569 1.00 0.00 O ATOM 0 H TYR A 22 -4.254 2.116 2.521 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.406 3.896 3.169 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.015 3.273 0.877 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.078 1.564 1.260 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.157 4.678 1.154 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.145 0.368 1.243 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.612 4.666 0.754 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.600 0.351 0.849 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.433 1.564 0.539 1.00 0.00 H new ATOM 374 N LEU A 23 -6.690 0.764 4.250 1.00 0.00 N ATOM 375 CA LEU A 23 -7.352 0.015 5.327 1.00 0.00 C ATOM 376 C LEU A 23 -7.291 0.757 6.673 1.00 0.00 C ATOM 377 O LEU A 23 -8.303 0.892 7.362 1.00 0.00 O ATOM 378 CB LEU A 23 -6.790 -1.419 5.450 1.00 0.00 C ATOM 379 CG LEU A 23 -7.279 -2.463 4.423 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.770 -2.354 4.111 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.542 -2.378 3.094 1.00 0.00 C ATOM 0 H LEU A 23 -5.963 0.240 3.762 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.404 -0.064 5.054 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.704 -1.362 5.382 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.028 -1.790 6.447 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.071 -3.415 4.912 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.046 -3.117 3.383 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.345 -2.501 5.025 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.985 -1.367 3.702 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.930 -3.136 2.414 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.690 -1.390 2.658 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.478 -2.547 3.257 1.00 0.00 H new ATOM 393 N ALA A 24 -6.130 1.317 7.006 1.00 0.00 N ATOM 394 CA ALA A 24 -5.953 2.165 8.185 1.00 0.00 C ATOM 395 C ALA A 24 -6.799 3.455 8.141 1.00 0.00 C ATOM 396 O ALA A 24 -7.301 3.900 9.175 1.00 0.00 O ATOM 397 CB ALA A 24 -4.462 2.477 8.350 1.00 0.00 C ATOM 0 H ALA A 24 -5.277 1.194 6.460 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.316 1.615 9.053 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.317 3.109 9.226 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.908 1.547 8.478 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.099 2.997 7.464 1.00 0.00 H new ATOM 403 N ALA A 25 -7.008 4.033 6.956 1.00 0.00 N ATOM 404 CA ALA A 25 -7.874 5.197 6.759 1.00 0.00 C ATOM 405 C ALA A 25 -9.365 4.919 7.032 1.00 0.00 C ATOM 406 O ALA A 25 -10.067 5.818 7.501 1.00 0.00 O ATOM 407 CB ALA A 25 -7.666 5.740 5.338 1.00 0.00 C ATOM 0 H ALA A 25 -6.574 3.701 6.095 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.585 5.945 7.497 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.307 6.607 5.182 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.624 6.032 5.209 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.919 4.967 4.612 1.00 0.00 H new ATOM 413 N VAL A 26 -9.859 3.699 6.780 1.00 0.00 N ATOM 414 CA VAL A 26 -11.256 3.320 7.114 1.00 0.00 C ATOM 415 C VAL A 26 -11.403 3.043 8.608 1.00 0.00 C ATOM 416 O VAL A 26 -12.376 3.471 9.226 1.00 0.00 O ATOM 417 CB VAL A 26 -11.851 2.166 6.261 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.082 1.933 4.960 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.961 0.789 6.937 1.00 0.00 C ATOM 0 H VAL A 26 -9.318 2.951 6.346 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.856 4.190 6.848 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.859 2.543 6.090 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.543 1.115 4.406 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.106 2.840 4.356 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.048 1.678 5.190 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.391 0.073 6.236 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.969 0.451 7.238 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.601 0.865 7.816 1.00 0.00 H new ATOM 429 N LEU A 27 -10.399 2.405 9.217 1.00 0.00 N ATOM 430 CA LEU A 27 -10.296 2.240 10.674 1.00 0.00 C ATOM 431 C LEU A 27 -10.254 3.598 11.400 1.00 0.00 C ATOM 432 O LEU A 27 -10.843 3.758 12.470 1.00 0.00 O ATOM 433 CB LEU A 27 -9.044 1.397 10.966 1.00 0.00 C ATOM 434 CG LEU A 27 -9.265 -0.127 11.030 1.00 0.00 C ATOM 435 CD1 LEU A 27 -10.147 -0.721 9.928 1.00 0.00 C ATOM 436 CD2 LEU A 27 -7.901 -0.804 10.929 1.00 0.00 C ATOM 0 H LEU A 27 -9.623 1.982 8.707 1.00 0.00 H new ATOM 0 HA LEU A 27 -11.181 1.729 11.053 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -8.300 1.606 10.197 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.621 1.725 11.916 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.789 -0.306 11.969 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.233 -1.798 10.072 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.138 -0.268 9.971 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.699 -0.520 8.955 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.028 -1.886 10.972 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.428 -0.531 9.986 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.271 -0.479 11.757 1.00 0.00 H new ATOM 448 N GLY A 28 -9.642 4.606 10.775 1.00 0.00 N ATOM 449 CA GLY A 28 -9.677 6.005 11.205 1.00 0.00 C ATOM 450 C GLY A 28 -11.080 6.610 11.295 1.00 0.00 C ATOM 451 O GLY A 28 -11.331 7.417 12.189 1.00 0.00 O ATOM 0 H GLY A 28 -9.091 4.466 9.928 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -9.199 6.083 12.181 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.083 6.600 10.511 1.00 0.00 H new