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 152:sc= 0.426 USER MOD Single : A 22 SER OG : rot 124:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 1.226 8.056 -0.272 1.00 0.00 N ATOM 28 CA CYS A 3 0.554 6.834 0.072 1.00 0.00 C ATOM 29 C CYS A 3 0.581 6.131 -1.239 1.00 0.00 C ATOM 30 O CYS A 3 0.914 6.752 -2.249 1.00 0.00 O ATOM 31 CB CYS A 3 -0.901 6.961 0.624 1.00 0.00 C ATOM 32 SG CYS A 3 -2.163 7.638 -0.512 1.00 0.00 S ATOM 0 HA CYS A 3 1.040 6.333 0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.229 5.972 0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.872 7.591 1.513 1.00 0.00 H new ATOM 37 N ILE A 4 0.232 4.834 -1.256 1.00 0.00 N ATOM 38 CA ILE A 4 0.079 4.086 -2.472 1.00 0.00 C ATOM 39 C ILE A 4 -1.418 4.054 -2.686 1.00 0.00 C ATOM 40 O ILE A 4 -2.198 4.249 -1.748 1.00 0.00 O ATOM 41 CB ILE A 4 0.798 2.741 -2.418 1.00 0.00 C ATOM 42 CG1 ILE A 4 2.300 3.012 -2.108 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.619 1.978 -3.745 1.00 0.00 C ATOM 44 CD1 ILE A 4 3.231 1.797 -2.189 1.00 0.00 C ATOM 0 H ILE A 4 0.052 4.291 -0.412 1.00 0.00 H new ATOM 0 HA ILE A 4 0.562 4.533 -3.341 1.00 0.00 H new ATOM 0 HB ILE A 4 0.375 2.112 -1.635 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.663 3.770 -2.802 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.373 3.435 -1.106 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.139 1.021 -3.688 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.442 1.804 -3.925 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.034 2.568 -4.563 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.250 2.103 -1.954 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.906 1.041 -1.474 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.200 1.381 -3.196 1.00 0.00 H new ATOM 56 N LYS A 5 -1.836 3.903 -3.964 1.00 0.00 N ATOM 57 CA LYS A 5 -3.155 4.214 -4.450 1.00 0.00 C ATOM 58 C LYS A 5 -4.076 3.081 -4.091 1.00 0.00 C ATOM 59 O LYS A 5 -3.645 1.935 -4.198 1.00 0.00 O ATOM 60 CB LYS A 5 -3.180 4.355 -5.997 1.00 0.00 C ATOM 61 CG LYS A 5 -4.419 5.076 -6.559 1.00 0.00 C ATOM 62 CD LYS A 5 -4.468 5.098 -8.097 1.00 0.00 C ATOM 63 CE LYS A 5 -5.560 4.199 -8.705 1.00 0.00 C ATOM 64 NZ LYS A 5 -5.378 2.768 -8.345 1.00 0.00 N ATOM 0 H LYS A 5 -1.222 3.545 -4.696 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.464 5.157 -4.000 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.288 4.896 -6.313 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.124 3.360 -6.440 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.317 4.587 -6.181 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.434 6.101 -6.188 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.630 6.123 -8.430 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.498 4.786 -8.485 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.538 4.536 -8.361 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.550 4.302 -9.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.136 2.202 -8.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.457 2.436 -8.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.414 2.663 -7.311 1.00 0.00 H new ATOM 93 N TYR A 7 -6.290 0.105 -4.693 1.00 0.00 N ATOM 94 CA TYR A 7 -6.348 -0.805 -5.811 1.00 0.00 C ATOM 95 C TYR A 7 -5.299 -0.473 -6.833 1.00 0.00 C ATOM 96 O TYR A 7 -5.520 -0.539 -8.037 1.00 0.00 O ATOM 97 CB TYR A 7 -7.758 -1.002 -6.427 1.00 0.00 C ATOM 98 CG TYR A 7 -8.629 -1.681 -5.397 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.635 -3.084 -5.289 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.389 -0.930 -4.485 1.00 0.00 C ATOM 101 CE1 TYR A 7 -9.388 -3.718 -4.293 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.128 -1.558 -3.474 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.132 -2.956 -3.382 1.00 0.00 C ATOM 104 OH TYR A 7 -10.858 -3.598 -2.356 1.00 0.00 O ATOM 0 HA TYR A 7 -6.117 -1.788 -5.400 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -8.186 -0.041 -6.714 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.697 -1.606 -7.332 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.054 -3.677 -5.980 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.404 0.147 -4.564 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.395 -4.796 -4.227 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.692 -0.967 -2.768 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.942 -2.995 -1.588 1.00 0.00 H new ATOM 114 N GLY A 8 -4.088 -0.160 -6.325 1.00 0.00 N ATOM 115 CA GLY A 8 -2.859 -0.150 -7.068 1.00 0.00 C ATOM 116 C GLY A 8 -2.002 -1.093 -6.282 1.00 0.00 C ATOM 117 O GLY A 8 -2.423 -1.551 -5.217 1.00 0.00 O ATOM 0 H GLY A 8 -3.960 0.099 -5.347 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.002 -0.489 -8.094 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.423 0.848 -7.120 1.00 0.00 H new ATOM 121 N PHE A 9 -0.796 -1.424 -6.795 1.00 0.00 N ATOM 122 CA PHE A 9 0.082 -2.402 -6.189 1.00 0.00 C ATOM 123 C PHE A 9 0.975 -1.702 -5.219 1.00 0.00 C ATOM 124 O PHE A 9 1.361 -0.557 -5.442 1.00 0.00 O ATOM 125 CB PHE A 9 1.012 -3.132 -7.186 1.00 0.00 C ATOM 126 CG PHE A 9 0.189 -3.901 -8.178 1.00 0.00 C ATOM 127 CD1 PHE A 9 -0.458 -5.085 -7.787 1.00 0.00 C ATOM 128 CD2 PHE A 9 0.052 -3.452 -9.504 1.00 0.00 C ATOM 129 CE1 PHE A 9 -1.233 -5.807 -8.702 1.00 0.00 C ATOM 130 CE2 PHE A 9 -0.724 -4.171 -10.421 1.00 0.00 C ATOM 131 CZ PHE A 9 -1.367 -5.349 -10.018 1.00 0.00 C ATOM 0 H PHE A 9 -0.419 -1.008 -7.646 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.572 -3.145 -5.732 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.643 -2.410 -7.705 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.677 -3.808 -6.649 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.357 -5.441 -6.772 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.549 -2.546 -9.817 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.727 -6.716 -8.393 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.827 -3.819 -11.437 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.967 -5.904 -10.724 1.00 0.00 H new ATOM 141 N CYS A 10 1.318 -2.391 -4.116 1.00 0.00 N ATOM 142 CA CYS A 10 2.123 -1.865 -3.053 1.00 0.00 C ATOM 143 C CYS A 10 3.099 -2.953 -2.716 1.00 0.00 C ATOM 144 O CYS A 10 3.201 -3.952 -3.425 1.00 0.00 O ATOM 145 CB CYS A 10 1.274 -1.487 -1.805 1.00 0.00 C ATOM 146 SG CYS A 10 0.188 -2.836 -1.235 1.00 0.00 S ATOM 0 H CYS A 10 1.023 -3.354 -3.957 1.00 0.00 H new ATOM 0 HA CYS A 10 2.618 -0.944 -3.362 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.942 -1.200 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.665 -0.614 -2.040 1.00 0.00 H new ATOM 295 N CYS A 20 -0.920 2.323 2.134 1.00 0.00 N ATOM 296 CA CYS A 20 -1.990 2.579 1.215 1.00 0.00 C ATOM 297 C CYS A 20 -2.913 3.541 1.877 1.00 0.00 C ATOM 298 O CYS A 20 -3.075 3.499 3.095 1.00 0.00 O ATOM 299 CB CYS A 20 -2.785 1.298 0.935 1.00 0.00 C ATOM 300 SG CYS A 20 -1.711 0.042 0.194 1.00 0.00 S ATOM 0 HA CYS A 20 -1.583 2.960 0.278 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.214 0.918 1.862 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.616 1.517 0.265 1.00 0.00 H new ATOM 305 N CYS A 21 -3.579 4.420 1.098 1.00 0.00 N ATOM 306 CA CYS A 21 -4.448 5.435 1.666 1.00 0.00 C ATOM 307 C CYS A 21 -5.684 4.791 2.263 1.00 0.00 C ATOM 308 O CYS A 21 -6.251 5.285 3.232 1.00 0.00 O ATOM 309 CB CYS A 21 -4.850 6.540 0.649 1.00 0.00 C ATOM 310 SG CYS A 21 -3.761 8.011 0.692 1.00 0.00 S ATOM 0 H CYS A 21 -3.522 4.435 0.080 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.876 5.932 2.450 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.837 6.118 -0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.875 6.852 0.851 1.00 0.00 H new ATOM 315 N SER A 22 -6.101 3.633 1.718 1.00 0.00 N ATOM 316 CA SER A 22 -7.190 2.838 2.221 1.00 0.00 C ATOM 317 C SER A 22 -6.695 1.823 3.228 1.00 0.00 C ATOM 318 O SER A 22 -7.432 0.927 3.634 1.00 0.00 O ATOM 319 CB SER A 22 -7.924 2.141 1.048 1.00 0.00 C ATOM 320 OG SER A 22 -6.994 1.570 0.123 1.00 0.00 O ATOM 0 H SER A 22 -5.663 3.229 0.890 1.00 0.00 H new ATOM 0 HA SER A 22 -7.895 3.495 2.731 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.579 1.362 1.437 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.558 2.862 0.532 1.00 0.00 H new ATOM 0 HG SER A 22 -7.183 0.614 0.017 1.00 0.00 H new ATOM 326 N GLY A 23 -5.430 1.934 3.685 1.00 0.00 N ATOM 327 CA GLY A 23 -4.980 1.209 4.845 1.00 0.00 C ATOM 328 C GLY A 23 -4.278 -0.053 4.469 1.00 0.00 C ATOM 329 O GLY A 23 -3.075 -0.181 4.685 1.00 0.00 O ATOM 0 H GLY A 23 -4.718 2.524 3.254 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.309 1.838 5.430 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.833 0.975 5.482 1.00 0.00 H new ATOM 333 N ALA A 24 -5.003 -1.054 3.923 1.00 0.00 N ATOM 334 CA ALA A 24 -4.461 -2.396 3.856 1.00 0.00 C ATOM 335 C ALA A 24 -3.632 -2.544 2.619 1.00 0.00 C ATOM 336 O ALA A 24 -3.987 -2.010 1.571 1.00 0.00 O ATOM 337 CB ALA A 24 -5.536 -3.501 3.830 1.00 0.00 C ATOM 0 H ALA A 24 -5.940 -0.947 3.536 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.872 -2.522 4.764 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.053 -4.477 3.780 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.141 -3.442 4.735 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.175 -3.367 2.957 1.00 0.00 H new ATOM 343 N CYS A 25 -2.511 -3.291 2.712 1.00 0.00 N ATOM 344 CA CYS A 25 -1.626 -3.555 1.615 1.00 0.00 C ATOM 345 C CYS A 25 -1.454 -5.022 1.781 1.00 0.00 C ATOM 346 O CYS A 25 -1.129 -5.458 2.883 1.00 0.00 O ATOM 347 CB CYS A 25 -0.227 -2.886 1.766 1.00 0.00 C ATOM 348 SG CYS A 25 0.995 -3.423 0.522 1.00 0.00 S ATOM 0 H CYS A 25 -2.211 -3.727 3.584 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.013 -3.190 0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.345 -1.804 1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.163 -3.105 2.760 1.00 0.00 H new ATOM 353 N VAL A 26 -1.683 -5.815 0.718 1.00 0.00 N ATOM 354 CA VAL A 26 -1.397 -7.222 0.719 1.00 0.00 C ATOM 355 C VAL A 26 -1.140 -7.483 -0.743 1.00 0.00 C ATOM 356 O VAL A 26 -1.862 -8.188 -1.446 1.00 0.00 O ATOM 357 CB VAL A 26 -2.481 -8.072 1.401 1.00 0.00 C ATOM 358 CG1 VAL A 26 -3.907 -7.736 0.904 1.00 0.00 C ATOM 359 CG2 VAL A 26 -2.139 -9.581 1.355 1.00 0.00 C ATOM 0 H VAL A 26 -2.074 -5.475 -0.160 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.545 -7.517 1.331 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.487 -7.800 2.457 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.630 -8.367 1.420 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.127 -6.689 1.110 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.970 -7.915 -0.169 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.929 -10.148 1.847 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.053 -9.903 0.317 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.193 -9.756 1.868 1.00 0.00 H new ATOM 369 N GLY A 27 -0.081 -6.831 -1.272 1.00 0.00 N ATOM 370 CA GLY A 27 0.290 -6.919 -2.666 1.00 0.00 C ATOM 371 C GLY A 27 -0.411 -5.808 -3.375 1.00 0.00 C ATOM 372 O GLY A 27 0.213 -4.883 -3.891 1.00 0.00 O ATOM 0 H GLY A 27 0.533 -6.229 -0.723 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.370 -6.831 -2.784 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.002 -7.884 -3.082 1.00 0.00 H new ATOM 376 N VAL A 28 -1.753 -5.854 -3.376 1.00 0.00 N ATOM 377 CA VAL A 28 -2.563 -4.747 -3.802 1.00 0.00 C ATOM 378 C VAL A 28 -2.841 -3.956 -2.566 1.00 0.00 C ATOM 379 O VAL A 28 -2.821 -4.497 -1.456 1.00 0.00 O ATOM 380 CB VAL A 28 -3.879 -5.147 -4.463 1.00 0.00 C ATOM 381 CG1 VAL A 28 -3.558 -5.671 -5.875 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.656 -6.186 -3.620 1.00 0.00 C ATOM 0 H VAL A 28 -2.289 -6.669 -3.078 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.025 -4.189 -4.569 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.536 -4.280 -4.534 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.482 -5.965 -6.373 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.069 -4.886 -6.452 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.895 -6.533 -5.801 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.586 -6.443 -4.127 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.049 -7.083 -3.498 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.881 -5.765 -2.640 1.00 0.00 H new ATOM 392 N CYS A 29 -3.121 -2.651 -2.753 1.00 0.00 N ATOM 393 CA CYS A 29 -3.682 -1.810 -1.738 1.00 0.00 C ATOM 394 C CYS A 29 -5.142 -2.094 -1.725 1.00 0.00 C ATOM 395 O CYS A 29 -5.809 -1.942 -2.748 1.00 0.00 O ATOM 396 CB CYS A 29 -3.578 -0.310 -2.058 1.00 0.00 C ATOM 397 SG CYS A 29 -1.931 0.366 -1.782 1.00 0.00 S ATOM 0 H CYS A 29 -2.952 -2.168 -3.635 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.148 -2.012 -0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.860 -0.147 -3.098 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.295 0.236 -1.444 1.00 0.00 H new ATOM 402 N ALA A 30 -5.664 -2.504 -0.562 1.00 0.00 N ATOM 403 CA ALA A 30 -7.044 -2.857 -0.418 1.00 0.00 C ATOM 404 C ALA A 30 -7.523 -2.006 0.709 1.00 0.00 C ATOM 405 O ALA A 30 -7.046 -0.890 0.913 1.00 0.00 O ATOM 406 CB ALA A 30 -7.253 -4.355 -0.112 1.00 0.00 C ATOM 0 H ALA A 30 -5.122 -2.594 0.297 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.594 -2.690 -1.344 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.319 -4.561 -0.014 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.841 -4.953 -0.925 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.747 -4.610 0.819 1.00 0.00 H new ATOM 412 N ASP A 31 -8.472 -2.534 1.481 1.00 0.00 N ATOM 413 CA ASP A 31 -9.089 -1.919 2.602 1.00 0.00 C ATOM 414 C ASP A 31 -9.285 -3.181 3.370 1.00 0.00 C ATOM 415 O ASP A 31 -9.131 -4.258 2.784 1.00 0.00 O ATOM 416 CB ASP A 31 -10.430 -1.188 2.291 1.00 0.00 C ATOM 417 CG ASP A 31 -11.358 -1.997 1.372 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.189 -1.918 0.125 1.00 0.00 O ATOM 419 OD2 ASP A 31 -12.248 -2.705 1.913 1.00 0.00 O ATOM 0 H ASP A 31 -8.839 -3.470 1.307 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.533 -1.110 3.075 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.948 -0.978 3.227 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -10.213 -0.227 1.824 1.00 0.00 H new