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 120:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 1.107 8.064 -0.614 1.00 0.00 N ATOM 28 CA CYS A 3 0.517 6.903 -0.043 1.00 0.00 C ATOM 29 C CYS A 3 0.412 6.149 -1.326 1.00 0.00 C ATOM 30 O CYS A 3 0.645 6.739 -2.389 1.00 0.00 O ATOM 31 CB CYS A 3 -0.895 7.084 0.591 1.00 0.00 C ATOM 32 SG CYS A 3 -2.153 7.804 -0.522 1.00 0.00 S ATOM 0 HA CYS A 3 1.069 6.483 0.798 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.249 6.113 0.936 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.803 7.720 1.471 1.00 0.00 H new ATOM 37 N ILE A 4 0.061 4.860 -1.257 1.00 0.00 N ATOM 38 CA ILE A 4 -0.153 4.049 -2.415 1.00 0.00 C ATOM 39 C ILE A 4 -1.656 4.008 -2.580 1.00 0.00 C ATOM 40 O ILE A 4 -2.426 4.056 -1.616 1.00 0.00 O ATOM 41 CB ILE A 4 0.550 2.702 -2.306 1.00 0.00 C ATOM 42 CG1 ILE A 4 2.035 2.946 -1.911 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.435 1.948 -3.649 1.00 0.00 C ATOM 44 CD1 ILE A 4 2.877 1.683 -1.736 1.00 0.00 C ATOM 0 H ILE A 4 -0.079 4.365 -0.376 1.00 0.00 H new ATOM 0 HA ILE A 4 0.296 4.453 -3.322 1.00 0.00 H new ATOM 0 HB ILE A 4 0.083 2.085 -1.539 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.500 3.570 -2.674 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.058 3.511 -0.979 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.938 0.984 -3.570 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.617 1.789 -3.888 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.902 2.537 -4.438 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.895 1.960 -1.461 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.445 1.064 -0.950 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.893 1.124 -2.671 1.00 0.00 H new ATOM 56 N LYS A 5 -2.091 4.006 -3.853 1.00 0.00 N ATOM 57 CA LYS A 5 -3.431 4.275 -4.304 1.00 0.00 C ATOM 58 C LYS A 5 -4.276 3.068 -4.012 1.00 0.00 C ATOM 59 O LYS A 5 -3.736 1.968 -4.105 1.00 0.00 O ATOM 60 CB LYS A 5 -3.380 4.509 -5.836 1.00 0.00 C ATOM 61 CG LYS A 5 -4.701 4.873 -6.535 1.00 0.00 C ATOM 62 CD LYS A 5 -4.548 5.126 -8.046 1.00 0.00 C ATOM 63 CE LYS A 5 -4.033 3.907 -8.829 1.00 0.00 C ATOM 64 NZ LYS A 5 -4.018 4.172 -10.292 1.00 0.00 N ATOM 0 H LYS A 5 -1.461 3.801 -4.628 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.849 5.149 -3.804 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.663 5.306 -6.032 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.988 3.605 -6.303 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.418 4.067 -6.381 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.117 5.764 -6.066 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.513 5.428 -8.454 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.863 5.960 -8.198 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.027 3.654 -8.493 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.665 3.044 -8.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.666 3.332 -10.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.982 4.389 -10.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.395 4.981 -10.492 1.00 0.00 H new ATOM 93 N TYR A 7 -6.220 -0.111 -4.766 1.00 0.00 N ATOM 94 CA TYR A 7 -6.115 -0.973 -5.919 1.00 0.00 C ATOM 95 C TYR A 7 -4.867 -0.701 -6.714 1.00 0.00 C ATOM 96 O TYR A 7 -4.749 -1.153 -7.849 1.00 0.00 O ATOM 97 CB TYR A 7 -7.345 -1.011 -6.862 1.00 0.00 C ATOM 98 CG TYR A 7 -8.600 -1.213 -6.059 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.811 -2.390 -5.318 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.568 -0.196 -6.001 1.00 0.00 C ATOM 101 CE1 TYR A 7 -9.958 -2.541 -4.527 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.718 -0.343 -5.221 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.914 -1.517 -4.481 1.00 0.00 C ATOM 104 OH TYR A 7 -12.071 -1.673 -3.690 1.00 0.00 O ATOM 0 HA TYR A 7 -6.067 -1.967 -5.473 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.410 -0.081 -7.427 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.233 -1.817 -7.587 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.082 -3.185 -5.359 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.421 0.712 -6.567 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.105 -3.445 -3.954 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.454 0.446 -5.188 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.631 -0.872 -3.768 1.00 0.00 H new ATOM 114 N GLY A 8 -3.876 0.010 -6.132 1.00 0.00 N ATOM 115 CA GLY A 8 -2.564 0.142 -6.719 1.00 0.00 C ATOM 116 C GLY A 8 -1.746 -0.966 -6.135 1.00 0.00 C ATOM 117 O GLY A 8 -2.162 -1.565 -5.145 1.00 0.00 O ATOM 0 H GLY A 8 -3.983 0.500 -5.244 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.611 0.063 -7.805 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.128 1.114 -6.489 1.00 0.00 H new ATOM 121 N PHE A 9 -0.571 -1.274 -6.723 1.00 0.00 N ATOM 122 CA PHE A 9 0.289 -2.342 -6.270 1.00 0.00 C ATOM 123 C PHE A 9 1.183 -1.722 -5.232 1.00 0.00 C ATOM 124 O PHE A 9 1.610 -0.579 -5.402 1.00 0.00 O ATOM 125 CB PHE A 9 1.123 -2.918 -7.448 1.00 0.00 C ATOM 126 CG PHE A 9 1.725 -4.268 -7.154 1.00 0.00 C ATOM 127 CD1 PHE A 9 0.896 -5.386 -6.950 1.00 0.00 C ATOM 128 CD2 PHE A 9 3.119 -4.450 -7.152 1.00 0.00 C ATOM 129 CE1 PHE A 9 1.448 -6.658 -6.748 1.00 0.00 C ATOM 130 CE2 PHE A 9 3.674 -5.721 -6.955 1.00 0.00 C ATOM 131 CZ PHE A 9 2.837 -6.826 -6.752 1.00 0.00 C ATOM 0 H PHE A 9 -0.206 -0.772 -7.532 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.283 -3.176 -5.863 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.486 -2.997 -8.329 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.922 -2.218 -7.694 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.177 -5.263 -6.949 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.769 -3.601 -7.304 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.801 -7.508 -6.589 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.746 -5.849 -6.960 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.263 -7.806 -6.599 1.00 0.00 H new ATOM 141 N CYS A 10 1.447 -2.428 -4.112 1.00 0.00 N ATOM 142 CA CYS A 10 2.129 -1.847 -2.986 1.00 0.00 C ATOM 143 C CYS A 10 3.155 -2.827 -2.532 1.00 0.00 C ATOM 144 O CYS A 10 3.040 -4.024 -2.794 1.00 0.00 O ATOM 145 CB CYS A 10 1.184 -1.533 -1.793 1.00 0.00 C ATOM 146 SG CYS A 10 0.151 -2.941 -1.281 1.00 0.00 S ATOM 0 H CYS A 10 1.187 -3.406 -3.985 1.00 0.00 H new ATOM 0 HA CYS A 10 2.563 -0.899 -3.306 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.784 -1.207 -0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.536 -0.699 -2.065 1.00 0.00 H new ATOM 295 N CYS A 20 -0.727 2.289 2.167 1.00 0.00 N ATOM 296 CA CYS A 20 -1.821 2.443 1.256 1.00 0.00 C ATOM 297 C CYS A 20 -2.731 3.473 1.836 1.00 0.00 C ATOM 298 O CYS A 20 -2.854 3.570 3.053 1.00 0.00 O ATOM 299 CB CYS A 20 -2.608 1.135 1.099 1.00 0.00 C ATOM 300 SG CYS A 20 -1.634 -0.084 0.185 1.00 0.00 S ATOM 0 HA CYS A 20 -1.440 2.729 0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.867 0.740 2.081 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.544 1.328 0.575 1.00 0.00 H new ATOM 305 N CYS A 21 -3.421 4.255 0.975 1.00 0.00 N ATOM 306 CA CYS A 21 -4.365 5.262 1.428 1.00 0.00 C ATOM 307 C CYS A 21 -5.634 4.623 1.928 1.00 0.00 C ATOM 308 O CYS A 21 -6.423 5.267 2.618 1.00 0.00 O ATOM 309 CB CYS A 21 -4.722 6.349 0.370 1.00 0.00 C ATOM 310 SG CYS A 21 -3.823 7.918 0.616 1.00 0.00 S ATOM 0 H CYS A 21 -3.330 4.195 -0.039 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.847 5.777 2.237 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.501 5.964 -0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.794 6.543 0.406 1.00 0.00 H new ATOM 315 N SER A 22 -5.858 3.329 1.612 1.00 0.00 N ATOM 316 CA SER A 22 -6.993 2.602 2.099 1.00 0.00 C ATOM 317 C SER A 22 -6.653 2.023 3.447 1.00 0.00 C ATOM 318 O SER A 22 -7.541 1.756 4.251 1.00 0.00 O ATOM 319 CB SER A 22 -7.351 1.458 1.124 1.00 0.00 C ATOM 320 OG SER A 22 -6.186 0.734 0.724 1.00 0.00 O ATOM 0 H SER A 22 -5.242 2.782 1.010 1.00 0.00 H new ATOM 0 HA SER A 22 -7.848 3.273 2.181 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.058 0.779 1.600 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.847 1.869 0.244 1.00 0.00 H new ATOM 0 HG SER A 22 -6.274 -0.203 0.996 1.00 0.00 H new ATOM 326 N GLY A 23 -5.348 1.799 3.713 1.00 0.00 N ATOM 327 CA GLY A 23 -4.906 1.183 4.932 1.00 0.00 C ATOM 328 C GLY A 23 -4.135 -0.032 4.565 1.00 0.00 C ATOM 329 O GLY A 23 -2.911 -0.043 4.656 1.00 0.00 O ATOM 0 H GLY A 23 -4.592 2.048 3.075 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.286 1.871 5.506 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.758 0.921 5.560 1.00 0.00 H new ATOM 333 N ALA A 24 -4.836 -1.110 4.146 1.00 0.00 N ATOM 334 CA ALA A 24 -4.220 -2.408 3.990 1.00 0.00 C ATOM 335 C ALA A 24 -3.469 -2.471 2.700 1.00 0.00 C ATOM 336 O ALA A 24 -3.915 -1.939 1.682 1.00 0.00 O ATOM 337 CB ALA A 24 -5.219 -3.583 3.999 1.00 0.00 C ATOM 0 H ALA A 24 -5.829 -1.086 3.914 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.563 -2.516 4.853 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.678 -4.521 3.877 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.758 -3.595 4.946 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.928 -3.464 3.180 1.00 0.00 H new ATOM 343 N CYS A 25 -2.316 -3.166 2.728 1.00 0.00 N ATOM 344 CA CYS A 25 -1.514 -3.456 1.583 1.00 0.00 C ATOM 345 C CYS A 25 -1.613 -4.930 1.688 1.00 0.00 C ATOM 346 O CYS A 25 -1.452 -5.457 2.785 1.00 0.00 O ATOM 347 CB CYS A 25 -0.025 -3.017 1.720 1.00 0.00 C ATOM 348 SG CYS A 25 1.053 -3.639 0.388 1.00 0.00 S ATOM 0 H CYS A 25 -1.926 -3.543 3.592 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.828 -2.966 0.661 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.023 -1.928 1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.360 -3.366 2.678 1.00 0.00 H new ATOM 353 N VAL A 26 -1.952 -5.619 0.591 1.00 0.00 N ATOM 354 CA VAL A 26 -2.111 -7.043 0.580 1.00 0.00 C ATOM 355 C VAL A 26 -1.649 -7.398 -0.815 1.00 0.00 C ATOM 356 O VAL A 26 -2.267 -8.153 -1.562 1.00 0.00 O ATOM 357 CB VAL A 26 -3.546 -7.434 0.955 1.00 0.00 C ATOM 358 CG1 VAL A 26 -4.592 -6.756 0.041 1.00 0.00 C ATOM 359 CG2 VAL A 26 -3.726 -8.964 1.051 1.00 0.00 C ATOM 0 H VAL A 26 -2.121 -5.180 -0.314 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.538 -7.600 1.321 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.730 -7.048 1.958 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.593 -7.062 0.344 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.503 -5.673 0.127 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.419 -7.054 -0.993 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.757 -9.193 1.319 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.491 -9.419 0.089 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.056 -9.362 1.813 1.00 0.00 H new ATOM 369 N GLY A 27 -0.513 -6.794 -1.233 1.00 0.00 N ATOM 370 CA GLY A 27 0.034 -6.945 -2.561 1.00 0.00 C ATOM 371 C GLY A 27 -0.490 -5.804 -3.372 1.00 0.00 C ATOM 372 O GLY A 27 0.257 -4.950 -3.844 1.00 0.00 O ATOM 0 H GLY A 27 0.042 -6.184 -0.633 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.124 -6.933 -2.535 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.264 -7.899 -2.996 1.00 0.00 H new ATOM 376 N VAL A 28 -1.828 -5.728 -3.501 1.00 0.00 N ATOM 377 CA VAL A 28 -2.479 -4.530 -3.961 1.00 0.00 C ATOM 378 C VAL A 28 -2.878 -3.816 -2.709 1.00 0.00 C ATOM 379 O VAL A 28 -2.892 -4.409 -1.630 1.00 0.00 O ATOM 380 CB VAL A 28 -3.698 -4.767 -4.848 1.00 0.00 C ATOM 381 CG1 VAL A 28 -3.199 -5.368 -6.179 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.743 -5.669 -4.148 1.00 0.00 C ATOM 0 H VAL A 28 -2.464 -6.496 -3.287 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.800 -3.964 -4.599 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.213 -3.827 -5.045 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.049 -5.550 -6.837 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.511 -4.671 -6.658 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.684 -6.309 -5.983 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.597 -5.816 -4.809 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.293 -6.634 -3.916 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.076 -5.192 -3.226 1.00 0.00 H new ATOM 392 N CYS A 29 -3.214 -2.521 -2.818 1.00 0.00 N ATOM 393 CA CYS A 29 -3.806 -1.789 -1.734 1.00 0.00 C ATOM 394 C CYS A 29 -5.255 -2.126 -1.730 1.00 0.00 C ATOM 395 O CYS A 29 -5.890 -2.136 -2.786 1.00 0.00 O ATOM 396 CB CYS A 29 -3.736 -0.269 -1.912 1.00 0.00 C ATOM 397 SG CYS A 29 -2.061 0.373 -1.732 1.00 0.00 S ATOM 0 H CYS A 29 -3.075 -1.971 -3.666 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.266 -2.057 -0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.119 -0.004 -2.898 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.385 0.209 -1.179 1.00 0.00 H new ATOM 402 N ALA A 30 -5.807 -2.413 -0.543 1.00 0.00 N ATOM 403 CA ALA A 30 -7.164 -2.851 -0.458 1.00 0.00 C ATOM 404 C ALA A 30 -7.577 -2.454 0.912 1.00 0.00 C ATOM 405 O ALA A 30 -6.918 -1.638 1.556 1.00 0.00 O ATOM 406 CB ALA A 30 -7.310 -4.380 -0.609 1.00 0.00 C ATOM 0 H ALA A 30 -5.321 -2.344 0.351 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.766 -2.416 -1.256 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.362 -4.654 -0.536 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.921 -4.689 -1.579 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.750 -4.879 0.182 1.00 0.00 H new ATOM 412 N ASP A 31 -8.680 -3.042 1.375 1.00 0.00 N ATOM 413 CA ASP A 31 -9.223 -2.938 2.686 1.00 0.00 C ATOM 414 C ASP A 31 -10.094 -4.150 2.571 1.00 0.00 C ATOM 415 O ASP A 31 -10.185 -4.716 1.475 1.00 0.00 O ATOM 416 CB ASP A 31 -10.016 -1.631 2.989 1.00 0.00 C ATOM 417 CG ASP A 31 -11.010 -1.252 1.883 1.00 0.00 C ATOM 418 OD1 ASP A 31 -12.075 -1.917 1.783 1.00 0.00 O ATOM 419 OD2 ASP A 31 -10.715 -0.287 1.128 1.00 0.00 O ATOM 0 H ASP A 31 -9.245 -3.646 0.778 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.503 -2.893 3.503 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.557 -1.752 3.928 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.311 -0.812 3.131 1.00 0.00 H new