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 34:sc= 0.509 USER MOD Single : A 22 SER OG : rot 100:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 0.715 8.626 -1.010 1.00 0.00 N ATOM 28 CA CYS A 3 0.327 7.394 -0.401 1.00 0.00 C ATOM 29 C CYS A 3 0.260 6.570 -1.635 1.00 0.00 C ATOM 30 O CYS A 3 0.394 7.126 -2.730 1.00 0.00 O ATOM 31 CB CYS A 3 -1.047 7.393 0.334 1.00 0.00 C ATOM 32 SG CYS A 3 -2.467 7.932 -0.681 1.00 0.00 S ATOM 0 HA CYS A 3 0.996 7.080 0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.244 6.386 0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.976 8.043 1.206 1.00 0.00 H new ATOM 37 N ILE A 4 0.044 5.253 -1.477 1.00 0.00 N ATOM 38 CA ILE A 4 -0.158 4.350 -2.571 1.00 0.00 C ATOM 39 C ILE A 4 -1.654 4.309 -2.768 1.00 0.00 C ATOM 40 O ILE A 4 -2.443 4.497 -1.834 1.00 0.00 O ATOM 41 CB ILE A 4 0.471 2.981 -2.326 1.00 0.00 C ATOM 42 CG1 ILE A 4 1.965 3.168 -1.943 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.317 2.072 -3.568 1.00 0.00 C ATOM 44 CD1 ILE A 4 2.709 1.856 -1.692 1.00 0.00 C ATOM 0 H ILE A 4 0.008 4.801 -0.563 1.00 0.00 H new ATOM 0 HA ILE A 4 0.343 4.686 -3.479 1.00 0.00 H new ATOM 0 HB ILE A 4 -0.046 2.488 -1.503 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.469 3.713 -2.741 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.026 3.786 -1.047 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.773 1.102 -3.368 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.741 1.936 -3.790 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.811 2.536 -4.422 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.745 2.070 -1.430 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.231 1.318 -0.873 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.682 1.244 -2.594 1.00 0.00 H new ATOM 56 N LYS A 5 -2.052 4.115 -4.042 1.00 0.00 N ATOM 57 CA LYS A 5 -3.381 4.265 -4.568 1.00 0.00 C ATOM 58 C LYS A 5 -4.193 3.084 -4.107 1.00 0.00 C ATOM 59 O LYS A 5 -3.653 1.979 -4.096 1.00 0.00 O ATOM 60 CB LYS A 5 -3.328 4.260 -6.120 1.00 0.00 C ATOM 61 CG LYS A 5 -4.663 4.453 -6.862 1.00 0.00 C ATOM 62 CD LYS A 5 -4.516 4.288 -8.384 1.00 0.00 C ATOM 63 CE LYS A 5 -5.863 4.325 -9.117 1.00 0.00 C ATOM 64 NZ LYS A 5 -5.690 4.069 -10.572 1.00 0.00 N ATOM 0 H LYS A 5 -1.390 3.830 -4.763 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.821 5.201 -4.225 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.645 5.048 -6.439 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.895 3.313 -6.442 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.390 3.732 -6.489 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.057 5.445 -6.643 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.875 5.080 -8.771 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.018 3.342 -8.596 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.533 3.578 -8.691 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.334 5.297 -8.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.617 4.100 -11.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.070 4.797 -10.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.262 3.131 -10.711 1.00 0.00 H new ATOM 93 N TYR A 7 -6.126 -0.083 -4.584 1.00 0.00 N ATOM 94 CA TYR A 7 -6.081 -1.042 -5.662 1.00 0.00 C ATOM 95 C TYR A 7 -4.903 -0.805 -6.577 1.00 0.00 C ATOM 96 O TYR A 7 -4.880 -1.293 -7.703 1.00 0.00 O ATOM 97 CB TYR A 7 -7.403 -1.222 -6.462 1.00 0.00 C ATOM 98 CG TYR A 7 -8.590 -1.332 -5.528 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.621 -2.267 -4.474 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.674 -0.448 -5.673 1.00 0.00 C ATOM 101 CE1 TYR A 7 -9.688 -2.286 -3.564 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.747 -0.473 -4.774 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.749 -1.381 -3.707 1.00 0.00 C ATOM 104 OH TYR A 7 -11.815 -1.357 -2.778 1.00 0.00 O ATOM 0 HA TYR A 7 -5.944 -1.998 -5.156 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.543 -0.377 -7.136 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.339 -2.116 -7.082 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.814 -2.977 -4.366 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.679 0.260 -6.489 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.692 -2.998 -2.752 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.575 0.209 -4.903 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.476 -1.579 -1.886 1.00 0.00 H new ATOM 114 N GLY A 8 -3.862 -0.086 -6.094 1.00 0.00 N ATOM 115 CA GLY A 8 -2.584 0.013 -6.765 1.00 0.00 C ATOM 116 C GLY A 8 -1.677 -0.948 -6.059 1.00 0.00 C ATOM 117 O GLY A 8 -2.081 -1.527 -5.052 1.00 0.00 O ATOM 0 H GLY A 8 -3.906 0.438 -5.220 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.676 -0.240 -7.821 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.193 1.029 -6.714 1.00 0.00 H new ATOM 121 N PHE A 9 -0.437 -1.152 -6.564 1.00 0.00 N ATOM 122 CA PHE A 9 0.481 -2.143 -6.038 1.00 0.00 C ATOM 123 C PHE A 9 1.231 -1.546 -4.879 1.00 0.00 C ATOM 124 O PHE A 9 1.756 -0.440 -4.994 1.00 0.00 O ATOM 125 CB PHE A 9 1.569 -2.600 -7.050 1.00 0.00 C ATOM 126 CG PHE A 9 0.969 -3.073 -8.349 1.00 0.00 C ATOM 127 CD1 PHE A 9 0.119 -4.193 -8.387 1.00 0.00 C ATOM 128 CD2 PHE A 9 1.282 -2.418 -9.555 1.00 0.00 C ATOM 129 CE1 PHE A 9 -0.424 -4.635 -9.601 1.00 0.00 C ATOM 130 CE2 PHE A 9 0.747 -2.864 -10.769 1.00 0.00 C ATOM 131 CZ PHE A 9 -0.108 -3.972 -10.793 1.00 0.00 C ATOM 0 H PHE A 9 -0.061 -0.622 -7.351 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.136 -3.001 -5.773 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.252 -1.773 -7.246 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.159 -3.404 -6.609 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.117 -4.717 -7.473 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.942 -1.563 -9.543 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.087 -5.488 -9.617 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.994 -2.353 -11.688 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.523 -4.315 -11.729 1.00 0.00 H new ATOM 141 N CYS A 10 1.309 -2.270 -3.742 1.00 0.00 N ATOM 142 CA CYS A 10 1.966 -1.810 -2.540 1.00 0.00 C ATOM 143 C CYS A 10 2.980 -2.824 -2.124 1.00 0.00 C ATOM 144 O CYS A 10 3.565 -2.716 -1.045 1.00 0.00 O ATOM 145 CB CYS A 10 0.991 -1.600 -1.359 1.00 0.00 C ATOM 146 SG CYS A 10 -0.167 -2.981 -1.128 1.00 0.00 S ATOM 0 H CYS A 10 0.905 -3.202 -3.651 1.00 0.00 H new ATOM 0 HA CYS A 10 2.420 -0.847 -2.775 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.565 -1.460 -0.443 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.424 -0.683 -1.523 1.00 0.00 H new ATOM 295 N CYS A 20 -0.579 2.382 1.891 1.00 0.00 N ATOM 296 CA CYS A 20 -1.801 2.586 1.157 1.00 0.00 C ATOM 297 C CYS A 20 -2.648 3.609 1.850 1.00 0.00 C ATOM 298 O CYS A 20 -2.728 3.618 3.076 1.00 0.00 O ATOM 299 CB CYS A 20 -2.636 1.294 1.117 1.00 0.00 C ATOM 300 SG CYS A 20 -1.728 -0.042 0.312 1.00 0.00 S ATOM 0 HA CYS A 20 -1.525 2.903 0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.902 0.997 2.132 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.569 1.477 0.584 1.00 0.00 H new ATOM 305 N CYS A 21 -3.372 4.454 1.079 1.00 0.00 N ATOM 306 CA CYS A 21 -4.291 5.432 1.645 1.00 0.00 C ATOM 307 C CYS A 21 -5.459 4.739 2.307 1.00 0.00 C ATOM 308 O CYS A 21 -5.984 5.203 3.317 1.00 0.00 O ATOM 309 CB CYS A 21 -4.848 6.444 0.605 1.00 0.00 C ATOM 310 SG CYS A 21 -4.003 8.060 0.635 1.00 0.00 S ATOM 0 H CYS A 21 -3.327 4.467 0.060 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.704 5.994 2.372 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.757 6.014 -0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.911 6.596 0.791 1.00 0.00 H new ATOM 315 N SER A 22 -5.879 3.586 1.759 1.00 0.00 N ATOM 316 CA SER A 22 -6.948 2.801 2.311 1.00 0.00 C ATOM 317 C SER A 22 -6.400 1.798 3.298 1.00 0.00 C ATOM 318 O SER A 22 -7.125 0.928 3.775 1.00 0.00 O ATOM 319 CB SER A 22 -7.741 2.101 1.187 1.00 0.00 C ATOM 320 OG SER A 22 -6.863 1.536 0.211 1.00 0.00 O ATOM 0 H SER A 22 -5.470 3.187 0.914 1.00 0.00 H new ATOM 0 HA SER A 22 -7.634 3.461 2.842 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.367 1.318 1.614 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.408 2.818 0.708 1.00 0.00 H new ATOM 0 HG SER A 22 -6.762 0.576 0.379 1.00 0.00 H new ATOM 326 N GLY A 23 -5.106 1.905 3.663 1.00 0.00 N ATOM 327 CA GLY A 23 -4.583 1.202 4.805 1.00 0.00 C ATOM 328 C GLY A 23 -3.953 -0.103 4.448 1.00 0.00 C ATOM 329 O GLY A 23 -2.744 -0.259 4.601 1.00 0.00 O ATOM 0 H GLY A 23 -4.420 2.477 3.170 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.846 1.830 5.305 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.389 1.027 5.518 1.00 0.00 H new ATOM 333 N ALA A 24 -4.756 -1.106 4.025 1.00 0.00 N ATOM 334 CA ALA A 24 -4.291 -2.479 4.077 1.00 0.00 C ATOM 335 C ALA A 24 -3.607 -2.804 2.789 1.00 0.00 C ATOM 336 O ALA A 24 -3.918 -2.206 1.763 1.00 0.00 O ATOM 337 CB ALA A 24 -5.421 -3.500 4.312 1.00 0.00 C ATOM 0 H ALA A 24 -5.699 -0.981 3.657 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.612 -2.555 4.926 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.002 -4.506 4.340 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.914 -3.286 5.260 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.147 -3.431 3.502 1.00 0.00 H new ATOM 343 N CYS A 25 -2.661 -3.765 2.801 1.00 0.00 N ATOM 344 CA CYS A 25 -1.893 -4.111 1.640 1.00 0.00 C ATOM 345 C CYS A 25 -2.013 -5.598 1.607 1.00 0.00 C ATOM 346 O CYS A 25 -1.863 -6.243 2.643 1.00 0.00 O ATOM 347 CB CYS A 25 -0.397 -3.702 1.774 1.00 0.00 C ATOM 348 SG CYS A 25 0.629 -4.129 0.330 1.00 0.00 S ATOM 0 H CYS A 25 -2.425 -4.311 3.630 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.248 -3.605 0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.340 -2.626 1.940 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.022 -4.184 2.658 1.00 0.00 H new ATOM 353 N VAL A 26 -2.300 -6.170 0.423 1.00 0.00 N ATOM 354 CA VAL A 26 -2.352 -7.589 0.206 1.00 0.00 C ATOM 355 C VAL A 26 -1.643 -7.748 -1.121 1.00 0.00 C ATOM 356 O VAL A 26 -2.008 -8.537 -1.990 1.00 0.00 O ATOM 357 CB VAL A 26 -3.795 -8.108 0.252 1.00 0.00 C ATOM 358 CG1 VAL A 26 -4.682 -7.472 -0.845 1.00 0.00 C ATOM 359 CG2 VAL A 26 -3.829 -9.653 0.266 1.00 0.00 C ATOM 0 H VAL A 26 -2.504 -5.627 -0.416 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.870 -8.191 0.976 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.240 -7.785 1.193 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.694 -7.871 -0.771 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.708 -6.391 -0.711 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.270 -7.706 -1.827 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.864 -9.994 0.299 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.349 -10.036 -0.635 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.298 -10.021 1.144 1.00 0.00 H new ATOM 369 N GLY A 27 -0.587 -6.936 -1.336 1.00 0.00 N ATOM 370 CA GLY A 27 0.160 -6.908 -2.571 1.00 0.00 C ATOM 371 C GLY A 27 -0.361 -5.744 -3.342 1.00 0.00 C ATOM 372 O GLY A 27 0.373 -4.826 -3.706 1.00 0.00 O ATOM 0 H GLY A 27 -0.240 -6.280 -0.636 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.228 -6.802 -2.379 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.027 -7.835 -3.128 1.00 0.00 H new ATOM 376 N VAL A 28 -1.688 -5.733 -3.561 1.00 0.00 N ATOM 377 CA VAL A 28 -2.392 -4.560 -4.001 1.00 0.00 C ATOM 378 C VAL A 28 -2.908 -3.930 -2.742 1.00 0.00 C ATOM 379 O VAL A 28 -3.050 -4.604 -1.718 1.00 0.00 O ATOM 380 CB VAL A 28 -3.529 -4.821 -4.982 1.00 0.00 C ATOM 381 CG1 VAL A 28 -2.910 -5.221 -6.337 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.509 -5.892 -4.455 1.00 0.00 C ATOM 0 H VAL A 28 -2.285 -6.550 -3.432 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.715 -3.920 -4.567 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.123 -3.915 -5.105 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.705 -5.413 -7.058 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.278 -4.411 -6.702 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.309 -6.122 -6.211 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.304 -6.048 -5.184 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.974 -6.828 -4.296 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.942 -5.557 -3.512 1.00 0.00 H new ATOM 392 N CYS A 29 -3.172 -2.609 -2.791 1.00 0.00 N ATOM 393 CA CYS A 29 -3.733 -1.875 -1.688 1.00 0.00 C ATOM 394 C CYS A 29 -5.169 -2.241 -1.576 1.00 0.00 C ATOM 395 O CYS A 29 -5.904 -2.202 -2.562 1.00 0.00 O ATOM 396 CB CYS A 29 -3.705 -0.347 -1.870 1.00 0.00 C ATOM 397 SG CYS A 29 -2.060 0.348 -1.641 1.00 0.00 S ATOM 0 H CYS A 29 -2.992 -2.035 -3.615 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.131 -2.130 -0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.065 -0.097 -2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.392 0.112 -1.159 1.00 0.00 H new ATOM 402 N ALA A 30 -5.581 -2.603 -0.355 1.00 0.00 N ATOM 403 CA ALA A 30 -6.911 -3.028 -0.067 1.00 0.00 C ATOM 404 C ALA A 30 -7.381 -2.065 0.968 1.00 0.00 C ATOM 405 O ALA A 30 -6.880 -0.942 1.076 1.00 0.00 O ATOM 406 CB ALA A 30 -6.971 -4.475 0.464 1.00 0.00 C ATOM 0 H ALA A 30 -4.969 -2.600 0.461 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.531 -3.035 -0.964 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.007 -4.746 0.666 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.558 -5.154 -0.282 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.390 -4.550 1.383 1.00 0.00 H new ATOM 412 N ASP A 31 -8.374 -2.486 1.753 1.00 0.00 N ATOM 413 CA ASP A 31 -9.082 -1.661 2.664 1.00 0.00 C ATOM 414 C ASP A 31 -9.500 -2.708 3.632 1.00 0.00 C ATOM 415 O ASP A 31 -9.343 -3.898 3.343 1.00 0.00 O ATOM 416 CB ASP A 31 -10.314 -0.924 2.050 1.00 0.00 C ATOM 417 CG ASP A 31 -11.202 -1.840 1.195 1.00 0.00 C ATOM 418 OD1 ASP A 31 -10.891 -2.018 -0.015 1.00 0.00 O ATOM 419 OD2 ASP A 31 -12.204 -2.368 1.746 1.00 0.00 O ATOM 0 H ASP A 31 -8.700 -3.452 1.753 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.498 -0.829 3.057 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.912 -0.497 2.855 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.964 -0.093 1.438 1.00 0.00 H new