USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 112 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 118:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 0.849 8.253 -0.454 1.00 0.00 N ATOM 28 CA CYS A 3 0.426 7.002 0.075 1.00 0.00 C ATOM 29 C CYS A 3 0.544 6.230 -1.192 1.00 0.00 C ATOM 30 O CYS A 3 0.971 6.797 -2.205 1.00 0.00 O ATOM 31 CB CYS A 3 -1.037 6.966 0.609 1.00 0.00 C ATOM 32 SG CYS A 3 -2.287 7.588 -0.574 1.00 0.00 S ATOM 0 HA CYS A 3 0.984 6.667 0.949 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.288 5.940 0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.092 7.558 1.523 1.00 0.00 H new ATOM 37 N ILE A 4 0.141 4.954 -1.167 1.00 0.00 N ATOM 38 CA ILE A 4 -0.008 4.140 -2.330 1.00 0.00 C ATOM 39 C ILE A 4 -1.499 4.121 -2.577 1.00 0.00 C ATOM 40 O ILE A 4 -2.306 4.307 -1.661 1.00 0.00 O ATOM 41 CB ILE A 4 0.629 2.769 -2.150 1.00 0.00 C ATOM 42 CG1 ILE A 4 2.093 2.962 -1.670 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.567 1.969 -3.470 1.00 0.00 C ATOM 44 CD1 ILE A 4 2.906 1.673 -1.583 1.00 0.00 C ATOM 0 H ILE A 4 -0.091 4.466 -0.302 1.00 0.00 H new ATOM 0 HA ILE A 4 0.518 4.529 -3.202 1.00 0.00 H new ATOM 0 HB ILE A 4 0.082 2.197 -1.401 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.597 3.649 -2.349 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.081 3.436 -0.688 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.026 0.991 -3.325 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.473 1.840 -3.769 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.104 2.510 -4.249 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.915 1.902 -1.240 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.430 0.989 -0.880 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.954 1.206 -2.567 1.00 0.00 H new ATOM 56 N LYS A 5 -1.860 3.977 -3.868 1.00 0.00 N ATOM 57 CA LYS A 5 -3.159 4.186 -4.443 1.00 0.00 C ATOM 58 C LYS A 5 -4.035 3.014 -4.084 1.00 0.00 C ATOM 59 O LYS A 5 -3.555 1.888 -4.173 1.00 0.00 O ATOM 60 CB LYS A 5 -3.027 4.227 -5.990 1.00 0.00 C ATOM 61 CG LYS A 5 -4.297 4.571 -6.789 1.00 0.00 C ATOM 62 CD LYS A 5 -4.691 6.056 -6.752 1.00 0.00 C ATOM 63 CE LYS A 5 -5.871 6.351 -7.688 1.00 0.00 C ATOM 64 NZ LYS A 5 -6.182 7.805 -7.747 1.00 0.00 N ATOM 0 H LYS A 5 -1.181 3.688 -4.572 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.583 5.119 -4.072 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.258 4.956 -6.246 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.668 3.254 -6.326 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.150 4.273 -7.827 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.126 3.979 -6.402 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.955 6.338 -5.733 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.836 6.667 -7.040 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.640 5.988 -8.689 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.751 5.805 -7.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.985 7.963 -8.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.428 8.146 -6.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.351 8.324 -8.097 1.00 0.00 H new ATOM 93 N TYR A 7 -6.262 0.019 -4.857 1.00 0.00 N ATOM 94 CA TYR A 7 -6.296 -0.813 -6.038 1.00 0.00 C ATOM 95 C TYR A 7 -5.119 -0.525 -6.932 1.00 0.00 C ATOM 96 O TYR A 7 -5.175 -0.731 -8.142 1.00 0.00 O ATOM 97 CB TYR A 7 -7.636 -0.830 -6.825 1.00 0.00 C ATOM 98 CG TYR A 7 -8.702 -1.542 -6.027 1.00 0.00 C ATOM 99 CD1 TYR A 7 -9.526 -0.847 -5.125 1.00 0.00 C ATOM 100 CD2 TYR A 7 -8.891 -2.928 -6.186 1.00 0.00 C ATOM 101 CE1 TYR A 7 -10.530 -1.516 -4.411 1.00 0.00 C ATOM 102 CE2 TYR A 7 -9.902 -3.596 -5.486 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.730 -2.892 -4.604 1.00 0.00 C ATOM 104 OH TYR A 7 -11.762 -3.572 -3.919 1.00 0.00 O ATOM 0 HA TYR A 7 -6.219 -1.831 -5.657 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.953 0.191 -7.039 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.496 -1.328 -7.784 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.384 0.214 -4.980 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.249 -3.482 -6.855 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -11.149 -0.973 -3.713 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.044 -4.657 -5.627 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.755 -4.518 -4.174 1.00 0.00 H new ATOM 114 N GLY A 8 -3.988 -0.102 -6.331 1.00 0.00 N ATOM 115 CA GLY A 8 -2.702 -0.072 -6.977 1.00 0.00 C ATOM 116 C GLY A 8 -1.903 -1.061 -6.200 1.00 0.00 C ATOM 117 O GLY A 8 -2.351 -1.516 -5.146 1.00 0.00 O ATOM 0 H GLY A 8 -3.965 0.230 -5.367 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.774 -0.350 -8.028 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.257 0.922 -6.940 1.00 0.00 H new ATOM 121 N PHE A 9 -0.707 -1.441 -6.696 1.00 0.00 N ATOM 122 CA PHE A 9 0.139 -2.409 -6.037 1.00 0.00 C ATOM 123 C PHE A 9 1.004 -1.677 -5.054 1.00 0.00 C ATOM 124 O PHE A 9 1.358 -0.521 -5.273 1.00 0.00 O ATOM 125 CB PHE A 9 1.019 -3.269 -6.993 1.00 0.00 C ATOM 126 CG PHE A 9 1.446 -2.525 -8.240 1.00 0.00 C ATOM 127 CD1 PHE A 9 2.437 -1.527 -8.194 1.00 0.00 C ATOM 128 CD2 PHE A 9 0.847 -2.827 -9.479 1.00 0.00 C ATOM 129 CE1 PHE A 9 2.812 -0.838 -9.354 1.00 0.00 C ATOM 130 CE2 PHE A 9 1.231 -2.149 -10.642 1.00 0.00 C ATOM 131 CZ PHE A 9 2.214 -1.154 -10.580 1.00 0.00 C ATOM 0 H PHE A 9 -0.317 -1.075 -7.565 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.519 -3.126 -5.546 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.906 -3.605 -6.456 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.465 -4.162 -7.282 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.913 -1.290 -7.254 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.084 -3.589 -9.532 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.562 -0.063 -9.303 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.769 -2.393 -11.587 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.511 -0.631 -11.477 1.00 0.00 H new ATOM 141 N CYS A 10 1.347 -2.342 -3.933 1.00 0.00 N ATOM 142 CA CYS A 10 2.146 -1.770 -2.880 1.00 0.00 C ATOM 143 C CYS A 10 3.416 -2.562 -2.859 1.00 0.00 C ATOM 144 O CYS A 10 3.461 -3.680 -3.363 1.00 0.00 O ATOM 145 CB CYS A 10 1.457 -1.799 -1.491 1.00 0.00 C ATOM 146 SG CYS A 10 0.583 -3.356 -1.147 1.00 0.00 S ATOM 0 H CYS A 10 1.063 -3.304 -3.750 1.00 0.00 H new ATOM 0 HA CYS A 10 2.315 -0.712 -3.080 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.208 -1.635 -0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.749 -0.973 -1.428 1.00 0.00 H new ATOM 295 N CYS A 20 -0.897 2.278 2.165 1.00 0.00 N ATOM 296 CA CYS A 20 -1.956 2.497 1.217 1.00 0.00 C ATOM 297 C CYS A 20 -2.878 3.496 1.834 1.00 0.00 C ATOM 298 O CYS A 20 -3.008 3.529 3.055 1.00 0.00 O ATOM 299 CB CYS A 20 -2.747 1.206 0.945 1.00 0.00 C ATOM 300 SG CYS A 20 -1.683 -0.097 0.266 1.00 0.00 S ATOM 0 HA CYS A 20 -1.538 2.838 0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.205 0.857 1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.558 1.415 0.247 1.00 0.00 H new ATOM 305 N CYS A 21 -3.583 4.319 1.024 1.00 0.00 N ATOM 306 CA CYS A 21 -4.453 5.355 1.564 1.00 0.00 C ATOM 307 C CYS A 21 -5.671 4.754 2.224 1.00 0.00 C ATOM 308 O CYS A 21 -6.219 5.314 3.169 1.00 0.00 O ATOM 309 CB CYS A 21 -4.919 6.404 0.518 1.00 0.00 C ATOM 310 SG CYS A 21 -3.936 7.938 0.551 1.00 0.00 S ATOM 0 H CYS A 21 -3.558 4.276 0.005 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.838 5.878 2.297 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.861 5.965 -0.478 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.966 6.647 0.699 1.00 0.00 H new ATOM 315 N SER A 22 -6.097 3.567 1.756 1.00 0.00 N ATOM 316 CA SER A 22 -7.196 2.818 2.306 1.00 0.00 C ATOM 317 C SER A 22 -6.681 1.891 3.375 1.00 0.00 C ATOM 318 O SER A 22 -7.440 1.109 3.946 1.00 0.00 O ATOM 319 CB SER A 22 -7.918 2.009 1.199 1.00 0.00 C ATOM 320 OG SER A 22 -6.982 1.412 0.295 1.00 0.00 O ATOM 0 H SER A 22 -5.659 3.105 0.959 1.00 0.00 H new ATOM 0 HA SER A 22 -7.915 3.512 2.741 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.532 1.232 1.655 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.592 2.665 0.647 1.00 0.00 H new ATOM 0 HG SER A 22 -7.065 0.436 0.335 1.00 0.00 H new ATOM 326 N GLY A 23 -5.370 1.968 3.685 1.00 0.00 N ATOM 327 CA GLY A 23 -4.795 1.307 4.821 1.00 0.00 C ATOM 328 C GLY A 23 -4.022 0.111 4.380 1.00 0.00 C ATOM 329 O GLY A 23 -2.790 0.120 4.396 1.00 0.00 O ATOM 0 H GLY A 23 -4.696 2.500 3.135 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.142 1.994 5.359 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.581 1.007 5.513 1.00 0.00 H new ATOM 333 N ALA A 24 -4.740 -0.974 4.010 1.00 0.00 N ATOM 334 CA ALA A 24 -4.154 -2.295 3.954 1.00 0.00 C ATOM 335 C ALA A 24 -3.442 -2.518 2.657 1.00 0.00 C ATOM 336 O ALA A 24 -3.896 -2.072 1.602 1.00 0.00 O ATOM 337 CB ALA A 24 -5.165 -3.452 4.095 1.00 0.00 C ATOM 0 H ALA A 24 -5.726 -0.941 3.749 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.477 -2.312 4.808 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.638 -4.404 4.042 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.676 -3.374 5.054 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.896 -3.396 3.289 1.00 0.00 H new ATOM 343 N CYS A 25 -2.323 -3.269 2.726 1.00 0.00 N ATOM 344 CA CYS A 25 -1.505 -3.642 1.616 1.00 0.00 C ATOM 345 C CYS A 25 -1.550 -5.124 1.766 1.00 0.00 C ATOM 346 O CYS A 25 -1.331 -5.617 2.872 1.00 0.00 O ATOM 347 CB CYS A 25 -0.040 -3.136 1.801 1.00 0.00 C ATOM 348 SG CYS A 25 1.210 -3.874 0.699 1.00 0.00 S ATOM 0 H CYS A 25 -1.972 -3.635 3.611 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.829 -3.247 0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.030 -2.056 1.656 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.259 -3.322 2.832 1.00 0.00 H new ATOM 353 N VAL A 26 -1.851 -5.865 0.683 1.00 0.00 N ATOM 354 CA VAL A 26 -1.744 -7.298 0.649 1.00 0.00 C ATOM 355 C VAL A 26 -1.443 -7.570 -0.805 1.00 0.00 C ATOM 356 O VAL A 26 -2.149 -8.270 -1.530 1.00 0.00 O ATOM 357 CB VAL A 26 -2.961 -8.019 1.243 1.00 0.00 C ATOM 358 CG1 VAL A 26 -4.297 -7.568 0.606 1.00 0.00 C ATOM 359 CG2 VAL A 26 -2.757 -9.550 1.240 1.00 0.00 C ATOM 0 H VAL A 26 -2.178 -5.460 -0.194 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.964 -7.703 1.294 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.042 -7.719 2.288 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.122 -8.112 1.066 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.434 -6.499 0.766 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.278 -7.775 -0.464 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.635 -10.035 1.667 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.613 -9.896 0.216 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.879 -9.801 1.835 1.00 0.00 H new ATOM 369 N GLY A 27 -0.353 -6.948 -1.306 1.00 0.00 N ATOM 370 CA GLY A 27 0.047 -7.061 -2.689 1.00 0.00 C ATOM 371 C GLY A 27 -0.583 -5.910 -3.398 1.00 0.00 C ATOM 372 O GLY A 27 0.087 -4.969 -3.829 1.00 0.00 O ATOM 0 H GLY A 27 0.262 -6.357 -0.746 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.132 -7.030 -2.784 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.284 -8.009 -3.114 1.00 0.00 H new ATOM 376 N VAL A 28 -1.929 -5.937 -3.480 1.00 0.00 N ATOM 377 CA VAL A 28 -2.692 -4.794 -3.900 1.00 0.00 C ATOM 378 C VAL A 28 -2.942 -4.002 -2.648 1.00 0.00 C ATOM 379 O VAL A 28 -2.885 -4.539 -1.538 1.00 0.00 O ATOM 380 CB VAL A 28 -4.010 -5.132 -4.594 1.00 0.00 C ATOM 381 CG1 VAL A 28 -3.685 -5.848 -5.922 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.938 -5.977 -3.693 1.00 0.00 C ATOM 0 H VAL A 28 -2.493 -6.756 -3.254 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.131 -4.243 -4.655 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.560 -4.214 -4.800 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.613 -6.100 -6.436 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.087 -5.190 -6.553 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.125 -6.760 -5.716 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.864 -6.194 -4.226 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.441 -6.912 -3.433 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.165 -5.422 -2.783 1.00 0.00 H new ATOM 392 N CYS A 29 -3.213 -2.695 -2.812 1.00 0.00 N ATOM 393 CA CYS A 29 -3.728 -1.862 -1.766 1.00 0.00 C ATOM 394 C CYS A 29 -5.204 -2.057 -1.759 1.00 0.00 C ATOM 395 O CYS A 29 -5.853 -1.907 -2.796 1.00 0.00 O ATOM 396 CB CYS A 29 -3.525 -0.367 -2.041 1.00 0.00 C ATOM 397 SG CYS A 29 -1.839 0.186 -1.723 1.00 0.00 S ATOM 0 H CYS A 29 -3.071 -2.203 -3.694 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.217 -2.130 -0.841 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.781 -0.156 -3.079 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.213 0.207 -1.421 1.00 0.00 H new ATOM 402 N ALA A 30 -5.752 -2.388 -0.581 1.00 0.00 N ATOM 403 CA ALA A 30 -7.152 -2.650 -0.426 1.00 0.00 C ATOM 404 C ALA A 30 -7.449 -2.062 0.914 1.00 0.00 C ATOM 405 O ALA A 30 -6.898 -1.020 1.269 1.00 0.00 O ATOM 406 CB ALA A 30 -7.477 -4.160 -0.459 1.00 0.00 C ATOM 0 H ALA A 30 -5.217 -2.476 0.283 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.750 -2.228 -1.234 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.551 -4.304 -0.337 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -7.161 -4.580 -1.414 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.949 -4.664 0.351 1.00 0.00 H new ATOM 412 N ASP A 31 -8.307 -2.725 1.699 1.00 0.00 N ATOM 413 CA ASP A 31 -8.568 -2.410 3.064 1.00 0.00 C ATOM 414 C ASP A 31 -8.911 -3.796 3.497 1.00 0.00 C ATOM 415 O ASP A 31 -9.173 -4.639 2.634 1.00 0.00 O ATOM 416 CB ASP A 31 -9.724 -1.401 3.340 1.00 0.00 C ATOM 417 CG ASP A 31 -11.051 -1.785 2.670 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.161 -1.635 1.424 1.00 0.00 O ATOM 419 OD2 ASP A 31 -11.972 -2.230 3.406 1.00 0.00 O ATOM 0 H ASP A 31 -8.848 -3.523 1.365 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.754 -1.891 3.571 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -9.879 -1.325 4.416 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.423 -0.413 2.991 1.00 0.00 H new