USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 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+ -166:sc= -0.0315 (180deg=-0.247) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 81:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 0.979 8.119 -0.438 1.00 0.00 N ATOM 28 CA CYS A 3 0.549 6.826 -0.021 1.00 0.00 C ATOM 29 C CYS A 3 0.259 6.217 -1.348 1.00 0.00 C ATOM 30 O CYS A 3 0.275 6.940 -2.349 1.00 0.00 O ATOM 31 CB CYS A 3 -0.693 6.803 0.922 1.00 0.00 C ATOM 32 SG CYS A 3 -2.043 7.953 0.476 1.00 0.00 S ATOM 0 HA CYS A 3 1.284 6.310 0.597 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.094 5.790 0.941 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.363 7.034 1.935 1.00 0.00 H new ATOM 37 N ILE A 4 0.032 4.888 -1.365 1.00 0.00 N ATOM 38 CA ILE A 4 -0.221 4.101 -2.539 1.00 0.00 C ATOM 39 C ILE A 4 -1.724 4.054 -2.671 1.00 0.00 C ATOM 40 O ILE A 4 -2.455 4.039 -1.679 1.00 0.00 O ATOM 41 CB ILE A 4 0.378 2.693 -2.450 1.00 0.00 C ATOM 42 CG1 ILE A 4 1.892 2.712 -2.108 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.124 1.889 -3.746 1.00 0.00 C ATOM 44 CD1 ILE A 4 2.786 3.244 -3.232 1.00 0.00 C ATOM 0 H ILE A 4 0.025 4.331 -0.511 1.00 0.00 H new ATOM 0 HA ILE A 4 0.254 4.546 -3.413 1.00 0.00 H new ATOM 0 HB ILE A 4 -0.133 2.193 -1.627 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.044 3.324 -1.219 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.208 1.700 -1.856 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.562 0.895 -3.649 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.949 1.798 -3.913 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.580 2.406 -4.590 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.827 3.223 -2.910 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.668 2.620 -4.118 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.501 4.269 -3.470 1.00 0.00 H new ATOM 56 N LYS A 5 -2.188 4.069 -3.937 1.00 0.00 N ATOM 57 CA LYS A 5 -3.548 4.220 -4.376 1.00 0.00 C ATOM 58 C LYS A 5 -4.319 2.980 -3.991 1.00 0.00 C ATOM 59 O LYS A 5 -3.733 1.900 -4.035 1.00 0.00 O ATOM 60 CB LYS A 5 -3.569 4.368 -5.926 1.00 0.00 C ATOM 61 CG LYS A 5 -4.954 4.595 -6.554 1.00 0.00 C ATOM 62 CD LYS A 5 -4.940 4.648 -8.089 1.00 0.00 C ATOM 63 CE LYS A 5 -6.349 4.766 -8.694 1.00 0.00 C ATOM 64 NZ LYS A 5 -7.198 3.594 -8.341 1.00 0.00 N ATOM 0 H LYS A 5 -1.551 3.966 -4.727 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.995 5.101 -3.915 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.924 5.202 -6.202 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.134 3.470 -6.365 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.623 3.796 -6.234 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.367 5.529 -6.172 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.338 5.497 -8.413 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.458 3.750 -8.475 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.823 5.680 -8.337 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.274 4.848 -9.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.044 3.583 -8.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.658 2.717 -8.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.486 3.662 -7.344 1.00 0.00 H new ATOM 93 N TYR A 7 -6.098 -0.274 -4.612 1.00 0.00 N ATOM 94 CA TYR A 7 -6.031 -1.151 -5.760 1.00 0.00 C ATOM 95 C TYR A 7 -4.942 -0.762 -6.720 1.00 0.00 C ATOM 96 O TYR A 7 -5.010 -1.058 -7.911 1.00 0.00 O ATOM 97 CB TYR A 7 -7.379 -1.416 -6.479 1.00 0.00 C ATOM 98 CG TYR A 7 -8.340 -1.966 -5.458 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.183 -3.285 -5.000 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.316 -1.148 -4.861 1.00 0.00 C ATOM 101 CE1 TYR A 7 -8.962 -3.770 -3.945 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.099 -1.632 -3.807 1.00 0.00 C ATOM 103 CZ TYR A 7 -9.917 -2.940 -3.341 1.00 0.00 C ATOM 104 OH TYR A 7 -10.687 -3.415 -2.259 1.00 0.00 O ATOM 0 HA TYR A 7 -5.765 -2.117 -5.331 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.768 -0.496 -6.914 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.244 -2.123 -7.297 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.454 -3.930 -5.467 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.462 -0.139 -5.218 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.828 -4.783 -3.596 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.844 -0.996 -3.352 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.299 -2.711 -1.959 1.00 0.00 H new ATOM 114 N GLY A 8 -3.864 -0.144 -6.194 1.00 0.00 N ATOM 115 CA GLY A 8 -2.602 -0.015 -6.879 1.00 0.00 C ATOM 116 C GLY A 8 -1.701 -0.981 -6.178 1.00 0.00 C ATOM 117 O GLY A 8 -2.053 -1.468 -5.104 1.00 0.00 O ATOM 0 H GLY A 8 -3.867 0.279 -5.266 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.697 -0.256 -7.938 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.218 1.003 -6.818 1.00 0.00 H new ATOM 121 N PHE A 9 -0.523 -1.297 -6.762 1.00 0.00 N ATOM 122 CA PHE A 9 0.389 -2.287 -6.229 1.00 0.00 C ATOM 123 C PHE A 9 1.195 -1.644 -5.135 1.00 0.00 C ATOM 124 O PHE A 9 1.691 -0.535 -5.322 1.00 0.00 O ATOM 125 CB PHE A 9 1.415 -2.815 -7.269 1.00 0.00 C ATOM 126 CG PHE A 9 0.729 -3.259 -8.535 1.00 0.00 C ATOM 127 CD1 PHE A 9 -0.050 -4.431 -8.567 1.00 0.00 C ATOM 128 CD2 PHE A 9 0.865 -2.505 -9.715 1.00 0.00 C ATOM 129 CE1 PHE A 9 -0.688 -4.832 -9.749 1.00 0.00 C ATOM 130 CE2 PHE A 9 0.232 -2.906 -10.898 1.00 0.00 C ATOM 131 CZ PHE A 9 -0.546 -4.068 -10.915 1.00 0.00 C ATOM 0 H PHE A 9 -0.193 -0.859 -7.622 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.225 -3.123 -5.893 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.138 -2.033 -7.499 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.972 -3.649 -6.843 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.157 -5.027 -7.673 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.464 -1.607 -9.708 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.289 -5.729 -9.761 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.345 -2.318 -11.797 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.037 -4.376 -11.826 1.00 0.00 H new ATOM 141 N CYS A 10 1.362 -2.314 -3.971 1.00 0.00 N ATOM 142 CA CYS A 10 2.115 -1.760 -2.861 1.00 0.00 C ATOM 143 C CYS A 10 3.428 -2.487 -2.767 1.00 0.00 C ATOM 144 O CYS A 10 3.644 -3.359 -1.922 1.00 0.00 O ATOM 145 CB CYS A 10 1.367 -1.755 -1.496 1.00 0.00 C ATOM 146 SG CYS A 10 0.337 -3.226 -1.187 1.00 0.00 S ATOM 0 H CYS A 10 0.977 -3.242 -3.792 1.00 0.00 H new ATOM 0 HA CYS A 10 2.270 -0.703 -3.075 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.101 -1.668 -0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.735 -0.869 -1.447 1.00 0.00 H new ATOM 295 N CYS A 20 -0.570 2.204 2.121 1.00 0.00 N ATOM 296 CA CYS A 20 -1.728 2.328 1.274 1.00 0.00 C ATOM 297 C CYS A 20 -2.623 3.367 1.855 1.00 0.00 C ATOM 298 O CYS A 20 -2.778 3.426 3.072 1.00 0.00 O ATOM 299 CB CYS A 20 -2.526 1.021 1.197 1.00 0.00 C ATOM 300 SG CYS A 20 -1.578 -0.247 0.320 1.00 0.00 S ATOM 0 HA CYS A 20 -1.386 2.588 0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.766 0.674 2.202 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.473 1.195 0.685 1.00 0.00 H new ATOM 305 N CYS A 21 -3.276 4.186 0.998 1.00 0.00 N ATOM 306 CA CYS A 21 -4.093 5.292 1.460 1.00 0.00 C ATOM 307 C CYS A 21 -5.308 4.787 2.199 1.00 0.00 C ATOM 308 O CYS A 21 -5.741 5.374 3.185 1.00 0.00 O ATOM 309 CB CYS A 21 -4.586 6.224 0.323 1.00 0.00 C ATOM 310 SG CYS A 21 -3.267 6.893 -0.748 1.00 0.00 S ATOM 0 H CYS A 21 -3.242 4.087 -0.017 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.441 5.870 2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.294 5.674 -0.297 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.132 7.057 0.766 1.00 0.00 H new ATOM 315 N SER A 22 -5.877 3.654 1.743 1.00 0.00 N ATOM 316 CA SER A 22 -7.026 3.038 2.356 1.00 0.00 C ATOM 317 C SER A 22 -6.620 2.035 3.413 1.00 0.00 C ATOM 318 O SER A 22 -7.457 1.298 3.928 1.00 0.00 O ATOM 319 CB SER A 22 -7.909 2.366 1.285 1.00 0.00 C ATOM 320 OG SER A 22 -7.103 1.702 0.311 1.00 0.00 O ATOM 0 H SER A 22 -5.532 3.149 0.926 1.00 0.00 H new ATOM 0 HA SER A 22 -7.602 3.822 2.848 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.581 1.650 1.758 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.533 3.116 0.798 1.00 0.00 H new ATOM 0 HG SER A 22 -6.817 0.832 0.661 1.00 0.00 H new ATOM 326 N GLY A 23 -5.325 1.996 3.792 1.00 0.00 N ATOM 327 CA GLY A 23 -4.915 1.336 5.006 1.00 0.00 C ATOM 328 C GLY A 23 -4.287 0.004 4.761 1.00 0.00 C ATOM 329 O GLY A 23 -3.242 -0.292 5.333 1.00 0.00 O ATOM 0 H GLY A 23 -4.562 2.419 3.263 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.208 1.973 5.538 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.782 1.209 5.655 1.00 0.00 H new ATOM 333 N ALA A 24 -4.902 -0.869 3.932 1.00 0.00 N ATOM 334 CA ALA A 24 -4.469 -2.250 3.876 1.00 0.00 C ATOM 335 C ALA A 24 -3.700 -2.428 2.613 1.00 0.00 C ATOM 336 O ALA A 24 -4.064 -1.850 1.591 1.00 0.00 O ATOM 337 CB ALA A 24 -5.615 -3.278 3.887 1.00 0.00 C ATOM 0 H ALA A 24 -5.679 -0.634 3.314 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.879 -2.436 4.774 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.201 -4.285 3.843 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.197 -3.165 4.802 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.260 -3.113 3.024 1.00 0.00 H new ATOM 343 N CYS A 25 -2.631 -3.254 2.668 1.00 0.00 N ATOM 344 CA CYS A 25 -1.776 -3.603 1.572 1.00 0.00 C ATOM 345 C CYS A 25 -1.921 -5.078 1.643 1.00 0.00 C ATOM 346 O CYS A 25 -1.907 -5.618 2.748 1.00 0.00 O ATOM 347 CB CYS A 25 -0.278 -3.236 1.817 1.00 0.00 C ATOM 348 SG CYS A 25 0.924 -3.929 0.621 1.00 0.00 S ATOM 0 H CYS A 25 -2.349 -3.706 3.538 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.032 -3.106 0.636 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.184 -2.150 1.808 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.001 -3.572 2.816 1.00 0.00 H new ATOM 353 N VAL A 26 -2.089 -5.756 0.495 1.00 0.00 N ATOM 354 CA VAL A 26 -2.159 -7.188 0.419 1.00 0.00 C ATOM 355 C VAL A 26 -1.585 -7.488 -0.951 1.00 0.00 C ATOM 356 O VAL A 26 -2.101 -8.277 -1.742 1.00 0.00 O ATOM 357 CB VAL A 26 -3.587 -7.696 0.674 1.00 0.00 C ATOM 358 CG1 VAL A 26 -4.616 -7.087 -0.308 1.00 0.00 C ATOM 359 CG2 VAL A 26 -3.632 -9.238 0.758 1.00 0.00 C ATOM 0 H VAL A 26 -2.179 -5.297 -0.411 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.595 -7.715 1.189 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.896 -7.336 1.655 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.608 -7.479 -0.084 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.622 -6.002 -0.202 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.344 -7.350 -1.330 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.657 -9.563 0.939 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.277 -9.664 -0.180 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.994 -9.577 1.575 1.00 0.00 H new ATOM 369 N GLY A 27 -0.471 -6.802 -1.298 1.00 0.00 N ATOM 370 CA GLY A 27 0.170 -6.917 -2.592 1.00 0.00 C ATOM 371 C GLY A 27 -0.337 -5.781 -3.423 1.00 0.00 C ATOM 372 O GLY A 27 0.415 -4.936 -3.907 1.00 0.00 O ATOM 0 H GLY A 27 -0.001 -6.151 -0.668 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.254 -6.870 -2.493 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.067 -7.874 -3.058 1.00 0.00 H new ATOM 376 N VAL A 28 -1.675 -5.705 -3.552 1.00 0.00 N ATOM 377 CA VAL A 28 -2.351 -4.529 -4.022 1.00 0.00 C ATOM 378 C VAL A 28 -2.830 -3.874 -2.766 1.00 0.00 C ATOM 379 O VAL A 28 -2.927 -4.528 -1.730 1.00 0.00 O ATOM 380 CB VAL A 28 -3.527 -4.815 -4.949 1.00 0.00 C ATOM 381 CG1 VAL A 28 -2.955 -5.269 -6.307 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.490 -5.862 -4.343 1.00 0.00 C ATOM 0 H VAL A 28 -2.303 -6.476 -3.325 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.682 -3.916 -4.625 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.124 -3.914 -5.086 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.774 -5.482 -6.994 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.330 -4.478 -6.721 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.356 -6.169 -6.167 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.315 -6.039 -5.033 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.953 -6.795 -4.173 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.882 -5.491 -3.396 1.00 0.00 H new ATOM 392 N CYS A 29 -3.146 -2.573 -2.818 1.00 0.00 N ATOM 393 CA CYS A 29 -3.759 -1.899 -1.706 1.00 0.00 C ATOM 394 C CYS A 29 -5.214 -2.212 -1.714 1.00 0.00 C ATOM 395 O CYS A 29 -5.805 -2.380 -2.777 1.00 0.00 O ATOM 396 CB CYS A 29 -3.654 -0.376 -1.800 1.00 0.00 C ATOM 397 SG CYS A 29 -1.956 0.189 -1.609 1.00 0.00 S ATOM 0 H CYS A 29 -2.979 -1.979 -3.630 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.243 -2.237 -0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.042 -0.044 -2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.278 0.080 -1.031 1.00 0.00 H new ATOM 402 N ALA A 30 -5.826 -2.273 -0.526 1.00 0.00 N ATOM 403 CA ALA A 30 -7.227 -2.539 -0.404 1.00 0.00 C ATOM 404 C ALA A 30 -7.597 -1.779 0.823 1.00 0.00 C ATOM 405 O ALA A 30 -7.011 -0.736 1.115 1.00 0.00 O ATOM 406 CB ALA A 30 -7.551 -4.040 -0.241 1.00 0.00 C ATOM 0 H ALA A 30 -5.348 -2.137 0.365 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.778 -2.247 -1.298 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.629 -4.172 -0.154 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -7.187 -4.587 -1.111 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.065 -4.422 0.657 1.00 0.00 H new ATOM 412 N ASP A 31 -8.555 -2.297 1.591 1.00 0.00 N ATOM 413 CA ASP A 31 -8.977 -1.774 2.850 1.00 0.00 C ATOM 414 C ASP A 31 -9.335 -3.083 3.461 1.00 0.00 C ATOM 415 O ASP A 31 -9.172 -4.118 2.805 1.00 0.00 O ATOM 416 CB ASP A 31 -10.187 -0.791 2.814 1.00 0.00 C ATOM 417 CG ASP A 31 -11.282 -1.203 1.821 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.958 -2.237 2.070 1.00 0.00 O ATOM 419 OD2 ASP A 31 -11.459 -0.479 0.803 1.00 0.00 O ATOM 0 H ASP A 31 -9.071 -3.134 1.321 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.242 -1.146 3.354 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.620 -0.723 3.812 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.828 0.205 2.554 1.00 0.00 H new