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= -0.0436 K(o=-0.044,f=-2.7!) USER MOD Single : A 17 MET CE :methyl 172:sc= 0 (180deg=-0.0756) 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 1.036 -2.159 -2.890 1.00 0.00 N ATOM 250 CA GLN A 16 0.517 -2.829 -1.692 1.00 0.00 C ATOM 251 C GLN A 16 0.588 -1.914 -0.461 1.00 0.00 C ATOM 252 O GLN A 16 -0.352 -1.881 0.333 1.00 0.00 O ATOM 253 CB GLN A 16 1.296 -4.130 -1.428 1.00 0.00 C ATOM 254 CG GLN A 16 1.243 -5.161 -2.567 1.00 0.00 C ATOM 255 CD GLN A 16 -0.076 -5.927 -2.651 1.00 0.00 C ATOM 256 OE1 GLN A 16 -1.160 -5.440 -2.350 1.00 0.00 O ATOM 257 NE2 GLN A 16 -0.039 -7.177 -3.057 1.00 0.00 N ATOM 0 HA GLN A 16 -0.531 -3.069 -1.873 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.339 -3.878 -1.234 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.905 -4.592 -0.521 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.415 -4.650 -3.514 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.057 -5.874 -2.436 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.851 -7.604 -3.313 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.901 -7.720 -3.116 1.00 0.00 H new ATOM 266 N MET A 17 1.655 -1.115 -0.322 1.00 0.00 N ATOM 267 CA MET A 17 1.810 -0.146 0.770 1.00 0.00 C ATOM 268 C MET A 17 0.696 0.907 0.772 1.00 0.00 C ATOM 269 O MET A 17 0.091 1.187 1.808 1.00 0.00 O ATOM 270 CB MET A 17 3.174 0.549 0.657 1.00 0.00 C ATOM 271 CG MET A 17 4.349 -0.412 0.838 1.00 0.00 C ATOM 272 SD MET A 17 5.991 0.352 0.681 1.00 0.00 S ATOM 273 CE MET A 17 6.038 1.373 2.181 1.00 0.00 C ATOM 0 H MET A 17 2.442 -1.124 -0.971 1.00 0.00 H new ATOM 0 HA MET A 17 1.745 -0.697 1.708 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.251 1.030 -0.318 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.237 1.338 1.407 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.272 -0.876 1.821 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.264 -1.211 0.101 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.036 1.794 2.303 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.311 2.181 2.094 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.795 0.758 3.048 1.00 0.00 H new ATOM 283 N ALA A 18 0.385 1.441 -0.410 1.00 0.00 N ATOM 284 CA ALA A 18 -0.713 2.387 -0.631 1.00 0.00 C ATOM 285 C ALA A 18 -2.090 1.812 -0.237 1.00 0.00 C ATOM 286 O ALA A 18 -2.948 2.535 0.274 1.00 0.00 O ATOM 287 CB ALA A 18 -0.686 2.834 -2.097 1.00 0.00 C ATOM 0 H ALA A 18 0.902 1.223 -1.262 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.564 3.248 0.021 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.498 3.539 -2.278 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.268 3.316 -2.313 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.809 1.966 -2.744 1.00 0.00 H new ATOM 293 N VAL A 19 -2.287 0.502 -0.417 1.00 0.00 N ATOM 294 CA VAL A 19 -3.482 -0.223 0.043 1.00 0.00 C ATOM 295 C VAL A 19 -3.513 -0.355 1.570 1.00 0.00 C ATOM 296 O VAL A 19 -4.554 -0.077 2.164 1.00 0.00 O ATOM 297 CB VAL A 19 -3.599 -1.589 -0.667 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.688 -2.485 -0.071 1.00 0.00 C ATOM 299 CG2 VAL A 19 -3.924 -1.375 -2.149 1.00 0.00 C ATOM 0 H VAL A 19 -1.612 -0.096 -0.893 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.359 0.363 -0.231 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.639 -2.087 -0.533 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.719 -3.430 -0.614 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.467 -2.677 0.979 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.654 -1.987 -0.153 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.006 -2.341 -2.647 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.868 -0.839 -2.241 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.129 -0.793 -2.615 1.00 0.00 H new ATOM 309 N LYS A 20 -2.396 -0.689 2.240 1.00 0.00 N ATOM 310 CA LYS A 20 -2.351 -0.823 3.723 1.00 0.00 C ATOM 311 C LYS A 20 -2.771 0.471 4.407 1.00 0.00 C ATOM 312 O LYS A 20 -3.505 0.475 5.395 1.00 0.00 O ATOM 313 CB LYS A 20 -0.956 -1.203 4.253 1.00 0.00 C ATOM 314 CG LYS A 20 -0.240 -2.380 3.590 1.00 0.00 C ATOM 315 CD LYS A 20 -1.132 -3.513 3.108 1.00 0.00 C ATOM 316 CE LYS A 20 -1.654 -4.261 4.327 1.00 0.00 C ATOM 317 NZ LYS A 20 -2.477 -5.439 3.952 1.00 0.00 N ATOM 0 H LYS A 20 -1.503 -0.874 1.783 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.048 -1.628 3.958 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.314 -0.327 4.165 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.050 -1.423 5.316 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.327 -2.003 2.739 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.481 -2.787 4.298 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.961 -3.120 2.520 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.573 -4.187 2.459 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.813 -4.587 4.939 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.250 -3.584 4.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.811 -5.917 4.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.295 -5.127 3.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.903 -6.099 3.390 1.00 0.00 H new ATOM 331 N LYS A 21 -2.311 1.570 3.817 1.00 0.00 N ATOM 332 CA LYS A 21 -2.620 2.953 4.228 1.00 0.00 C ATOM 333 C LYS A 21 -4.107 3.304 4.072 1.00 0.00 C ATOM 334 O LYS A 21 -4.648 4.031 4.903 1.00 0.00 O ATOM 335 CB LYS A 21 -1.728 3.924 3.443 1.00 0.00 C ATOM 336 CG LYS A 21 -0.258 3.813 3.887 1.00 0.00 C ATOM 337 CD LYS A 21 0.706 4.438 2.873 1.00 0.00 C ATOM 338 CE LYS A 21 0.478 5.948 2.709 1.00 0.00 C ATOM 339 NZ LYS A 21 1.440 6.544 1.747 1.00 0.00 N ATOM 0 H LYS A 21 -1.689 1.530 3.009 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.408 3.044 5.293 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.805 3.712 2.377 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.079 4.945 3.591 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.135 4.304 4.852 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.002 2.763 4.028 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.733 4.260 3.193 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.584 3.947 1.908 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.540 6.128 2.365 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.579 6.439 3.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.257 7.564 1.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.411 6.394 2.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.326 6.092 0.817 1.00 0.00 H new ATOM 353 N TYR A 22 -4.787 2.752 3.065 1.00 0.00 N ATOM 354 CA TYR A 22 -6.243 2.862 2.909 1.00 0.00 C ATOM 355 C TYR A 22 -7.007 2.011 3.935 1.00 0.00 C ATOM 356 O TYR A 22 -7.931 2.536 4.555 1.00 0.00 O ATOM 357 CB TYR A 22 -6.646 2.549 1.461 1.00 0.00 C ATOM 358 CG TYR A 22 -8.071 2.053 1.284 1.00 0.00 C ATOM 359 CD1 TYR A 22 -9.156 2.939 1.433 1.00 0.00 C ATOM 360 CD2 TYR A 22 -8.309 0.690 1.016 1.00 0.00 C ATOM 361 CE1 TYR A 22 -10.478 2.461 1.325 1.00 0.00 C ATOM 362 CE2 TYR A 22 -9.628 0.208 0.908 1.00 0.00 C ATOM 363 CZ TYR A 22 -10.716 1.094 1.066 1.00 0.00 C ATOM 364 OH TYR A 22 -11.995 0.637 0.967 1.00 0.00 O ATOM 0 H TYR A 22 -4.340 2.210 2.326 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.530 3.893 3.118 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.513 3.449 0.860 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.964 1.797 1.064 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.975 3.985 1.630 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.477 0.013 0.893 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -11.309 3.141 1.440 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.807 -0.837 0.705 1.00 0.00 H new ATOM 0 HH TYR A 22 -11.985 -0.326 0.785 1.00 0.00 H new ATOM 374 N LEU A 23 -6.610 0.758 4.208 1.00 0.00 N ATOM 375 CA LEU A 23 -7.176 -0.012 5.326 1.00 0.00 C ATOM 376 C LEU A 23 -7.050 0.736 6.662 1.00 0.00 C ATOM 377 O LEU A 23 -8.028 0.872 7.399 1.00 0.00 O ATOM 378 CB LEU A 23 -6.555 -1.425 5.423 1.00 0.00 C ATOM 379 CG LEU A 23 -7.066 -2.496 4.438 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.576 -2.443 4.209 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.405 -2.393 3.072 1.00 0.00 C ATOM 0 H LEU A 23 -5.901 0.258 3.671 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.239 -0.130 5.115 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.478 -1.329 5.287 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.717 -1.795 6.436 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.804 -3.437 4.921 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.865 -3.224 3.506 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.093 -2.598 5.156 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.848 -1.469 3.802 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.800 -3.169 2.417 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.612 -1.414 2.640 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.328 -2.522 3.178 1.00 0.00 H new ATOM 393 N ALA A 24 -5.873 1.294 6.937 1.00 0.00 N ATOM 394 CA ALA A 24 -5.625 2.114 8.123 1.00 0.00 C ATOM 395 C ALA A 24 -6.512 3.373 8.188 1.00 0.00 C ATOM 396 O ALA A 24 -6.951 3.763 9.272 1.00 0.00 O ATOM 397 CB ALA A 24 -4.135 2.469 8.174 1.00 0.00 C ATOM 0 H ALA A 24 -5.055 1.189 6.337 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.897 1.530 9.002 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.937 3.081 9.054 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.545 1.554 8.227 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.863 3.025 7.277 1.00 0.00 H new ATOM 403 N ALA A 25 -6.827 3.982 7.042 1.00 0.00 N ATOM 404 CA ALA A 25 -7.729 5.127 6.959 1.00 0.00 C ATOM 405 C ALA A 25 -9.177 4.809 7.373 1.00 0.00 C ATOM 406 O ALA A 25 -9.835 5.668 7.969 1.00 0.00 O ATOM 407 CB ALA A 25 -7.670 5.707 5.538 1.00 0.00 C ATOM 0 H ALA A 25 -6.458 3.689 6.138 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.386 5.867 7.682 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.341 6.563 5.466 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.651 6.025 5.317 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.976 4.945 4.821 1.00 0.00 H new ATOM 413 N VAL A 26 -9.674 3.592 7.113 1.00 0.00 N ATOM 414 CA VAL A 26 -11.038 3.185 7.531 1.00 0.00 C ATOM 415 C VAL A 26 -11.089 2.868 9.019 1.00 0.00 C ATOM 416 O VAL A 26 -12.043 3.243 9.703 1.00 0.00 O ATOM 417 CB VAL A 26 -11.664 2.030 6.708 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.028 1.883 5.328 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.644 0.624 7.334 1.00 0.00 C ATOM 0 H VAL A 26 -9.158 2.867 6.615 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.657 4.057 7.319 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.702 2.360 6.666 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.503 1.060 4.794 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.163 2.807 4.765 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.963 1.677 5.438 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.113 -0.085 6.652 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.613 0.322 7.518 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.192 0.637 8.276 1.00 0.00 H new ATOM 429 N LEU A 27 -10.045 2.215 9.531 1.00 0.00 N ATOM 430 CA LEU A 27 -9.871 1.929 10.952 1.00 0.00 C ATOM 431 C LEU A 27 -9.755 3.218 11.776 1.00 0.00 C ATOM 432 O LEU A 27 -10.308 3.312 12.871 1.00 0.00 O ATOM 433 CB LEU A 27 -8.621 1.054 11.090 1.00 0.00 C ATOM 434 CG LEU A 27 -8.757 -0.325 10.421 1.00 0.00 C ATOM 435 CD1 LEU A 27 -7.400 -1.014 10.435 1.00 0.00 C ATOM 436 CD2 LEU A 27 -9.803 -1.195 11.108 1.00 0.00 C ATOM 0 H LEU A 27 -9.281 1.863 8.955 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.743 1.404 11.343 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.771 1.578 10.653 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.400 0.915 12.148 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.094 -0.179 9.395 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.484 -1.993 9.963 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.679 -0.408 9.887 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.064 -1.135 11.465 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.864 -2.158 10.602 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.521 -1.350 12.149 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.773 -0.700 11.065 1.00 0.00 H new ATOM 448 N GLY A 28 -9.121 4.241 11.204 1.00 0.00 N ATOM 449 CA GLY A 28 -9.090 5.608 11.728 1.00 0.00 C ATOM 450 C GLY A 28 -10.475 6.215 11.997 1.00 0.00 C ATOM 451 O GLY A 28 -10.633 6.957 12.972 1.00 0.00 O ATOM 0 H GLY A 28 -8.597 4.139 10.335 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.517 5.616 12.655 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.559 6.244 11.020 1.00 0.00 H new