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= 1.29 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 0.736 8.194 -0.460 1.00 0.00 N ATOM 28 CA CYS A 3 0.421 6.927 0.115 1.00 0.00 C ATOM 29 C CYS A 3 0.204 6.206 -1.175 1.00 0.00 C ATOM 30 O CYS A 3 0.134 6.870 -2.216 1.00 0.00 O ATOM 31 CB CYS A 3 -0.845 6.886 1.016 1.00 0.00 C ATOM 32 SG CYS A 3 -2.223 7.959 0.469 1.00 0.00 S ATOM 0 HA CYS A 3 1.168 6.544 0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.203 5.858 1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.561 7.174 2.028 1.00 0.00 H new ATOM 37 N ILE A 4 0.136 4.861 -1.148 1.00 0.00 N ATOM 38 CA ILE A 4 -0.015 4.082 -2.350 1.00 0.00 C ATOM 39 C ILE A 4 -1.506 3.964 -2.543 1.00 0.00 C ATOM 40 O ILE A 4 -2.268 3.878 -1.577 1.00 0.00 O ATOM 41 CB ILE A 4 0.736 2.753 -2.308 1.00 0.00 C ATOM 42 CG1 ILE A 4 2.214 3.011 -1.900 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.648 2.060 -3.686 1.00 0.00 C ATOM 44 CD1 ILE A 4 3.102 1.761 -1.842 1.00 0.00 C ATOM 0 H ILE A 4 0.185 4.307 -0.293 1.00 0.00 H new ATOM 0 HA ILE A 4 0.446 4.562 -3.213 1.00 0.00 H new ATOM 0 HB ILE A 4 0.284 2.092 -1.569 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.652 3.716 -2.607 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.226 3.492 -0.922 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.185 1.112 -3.652 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.397 1.876 -3.935 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.094 2.702 -4.445 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.112 2.046 -1.549 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.696 1.060 -1.113 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.129 1.288 -2.824 1.00 0.00 H new ATOM 56 N LYS A 5 -1.961 4.057 -3.809 1.00 0.00 N ATOM 57 CA LYS A 5 -3.320 4.411 -4.134 1.00 0.00 C ATOM 58 C LYS A 5 -4.161 3.153 -4.100 1.00 0.00 C ATOM 59 O LYS A 5 -3.623 2.084 -4.387 1.00 0.00 O ATOM 60 CB LYS A 5 -3.400 5.125 -5.516 1.00 0.00 C ATOM 61 CG LYS A 5 -4.680 5.953 -5.736 1.00 0.00 C ATOM 62 CD LYS A 5 -4.655 6.853 -6.978 1.00 0.00 C ATOM 63 CE LYS A 5 -5.907 7.739 -7.074 1.00 0.00 C ATOM 64 NZ LYS A 5 -5.900 8.554 -8.315 1.00 0.00 N ATOM 0 H LYS A 5 -1.376 3.884 -4.626 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.705 5.120 -3.401 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.536 5.781 -5.622 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.329 4.374 -6.303 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.528 5.272 -5.814 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.850 6.575 -4.857 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.766 7.483 -6.951 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.580 6.234 -7.872 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.800 7.114 -7.053 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.957 8.396 -6.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.758 9.141 -8.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.060 9.168 -8.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.877 7.925 -9.143 1.00 0.00 H new ATOM 93 N TYR A 7 -6.208 -0.076 -4.883 1.00 0.00 N ATOM 94 CA TYR A 7 -6.138 -0.959 -6.022 1.00 0.00 C ATOM 95 C TYR A 7 -5.044 -0.595 -6.988 1.00 0.00 C ATOM 96 O TYR A 7 -5.120 -0.883 -8.179 1.00 0.00 O ATOM 97 CB TYR A 7 -7.498 -1.276 -6.699 1.00 0.00 C ATOM 98 CG TYR A 7 -8.221 -2.243 -5.794 1.00 0.00 C ATOM 99 CD1 TYR A 7 -9.074 -1.793 -4.772 1.00 0.00 C ATOM 100 CD2 TYR A 7 -7.922 -3.614 -5.870 1.00 0.00 C ATOM 101 CE1 TYR A 7 -9.575 -2.688 -3.814 1.00 0.00 C ATOM 102 CE2 TYR A 7 -8.419 -4.512 -4.920 1.00 0.00 C ATOM 103 CZ TYR A 7 -9.236 -4.049 -3.883 1.00 0.00 C ATOM 104 OH TYR A 7 -9.674 -4.957 -2.895 1.00 0.00 O ATOM 0 HA TYR A 7 -5.846 -1.919 -5.595 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -8.082 -0.366 -6.838 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.346 -1.711 -7.687 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.347 -0.749 -4.723 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -7.300 -3.979 -6.673 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.220 -2.331 -3.025 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.172 -5.561 -4.987 1.00 0.00 H new ATOM 0 HH TYR A 7 -9.345 -5.855 -3.107 1.00 0.00 H new ATOM 114 N GLY A 8 -3.947 -0.029 -6.449 1.00 0.00 N ATOM 115 CA GLY A 8 -2.663 -0.014 -7.093 1.00 0.00 C ATOM 116 C GLY A 8 -1.889 -1.055 -6.345 1.00 0.00 C ATOM 117 O GLY A 8 -2.334 -1.533 -5.297 1.00 0.00 O ATOM 0 H GLY A 8 -3.951 0.432 -5.539 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.742 -0.256 -8.153 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.190 0.966 -7.024 1.00 0.00 H new ATOM 121 N PHE A 9 -0.705 -1.449 -6.863 1.00 0.00 N ATOM 122 CA PHE A 9 0.112 -2.461 -6.235 1.00 0.00 C ATOM 123 C PHE A 9 0.992 -1.766 -5.247 1.00 0.00 C ATOM 124 O PHE A 9 1.446 -0.647 -5.483 1.00 0.00 O ATOM 125 CB PHE A 9 1.025 -3.263 -7.202 1.00 0.00 C ATOM 126 CG PHE A 9 0.235 -4.329 -7.919 1.00 0.00 C ATOM 127 CD1 PHE A 9 -0.740 -3.999 -8.876 1.00 0.00 C ATOM 128 CD2 PHE A 9 0.463 -5.689 -7.630 1.00 0.00 C ATOM 129 CE1 PHE A 9 -1.475 -4.997 -9.525 1.00 0.00 C ATOM 130 CE2 PHE A 9 -0.264 -6.689 -8.285 1.00 0.00 C ATOM 131 CZ PHE A 9 -1.233 -6.344 -9.234 1.00 0.00 C ATOM 0 H PHE A 9 -0.308 -1.067 -7.721 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.571 -3.186 -5.792 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.476 -2.587 -7.928 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.841 -3.722 -6.643 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.924 -2.962 -9.113 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.206 -5.962 -6.896 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.229 -4.728 -10.250 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.077 -7.728 -8.058 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.793 -7.116 -9.741 1.00 0.00 H new ATOM 141 N CYS A 10 1.247 -2.431 -4.107 1.00 0.00 N ATOM 142 CA CYS A 10 2.160 -1.969 -3.104 1.00 0.00 C ATOM 143 C CYS A 10 3.208 -3.047 -3.097 1.00 0.00 C ATOM 144 O CYS A 10 3.840 -3.287 -4.124 1.00 0.00 O ATOM 145 CB CYS A 10 1.486 -1.693 -1.724 1.00 0.00 C ATOM 146 SG CYS A 10 0.417 -3.024 -1.071 1.00 0.00 S ATOM 0 H CYS A 10 0.804 -3.320 -3.874 1.00 0.00 H new ATOM 0 HA CYS A 10 2.583 -0.988 -3.319 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.270 -1.493 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.890 -0.785 -1.809 1.00 0.00 H new ATOM 295 N CYS A 20 -0.689 2.093 2.155 1.00 0.00 N ATOM 296 CA CYS A 20 -1.771 2.309 1.237 1.00 0.00 C ATOM 297 C CYS A 20 -2.698 3.312 1.830 1.00 0.00 C ATOM 298 O CYS A 20 -2.857 3.368 3.044 1.00 0.00 O ATOM 299 CB CYS A 20 -2.558 1.021 0.973 1.00 0.00 C ATOM 300 SG CYS A 20 -1.541 -0.162 0.054 1.00 0.00 S ATOM 0 HA CYS A 20 -1.353 2.656 0.292 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.875 0.581 1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.462 1.249 0.408 1.00 0.00 H new ATOM 305 N CYS A 21 -3.369 4.116 0.977 1.00 0.00 N ATOM 306 CA CYS A 21 -4.202 5.207 1.447 1.00 0.00 C ATOM 307 C CYS A 21 -5.411 4.698 2.196 1.00 0.00 C ATOM 308 O CYS A 21 -5.837 5.287 3.182 1.00 0.00 O ATOM 309 CB CYS A 21 -4.695 6.156 0.324 1.00 0.00 C ATOM 310 SG CYS A 21 -3.365 6.801 -0.748 1.00 0.00 S ATOM 0 H CYS A 21 -3.340 4.017 -0.038 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.550 5.778 2.108 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.419 5.624 -0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.220 6.996 0.778 1.00 0.00 H new ATOM 315 N SER A 22 -5.983 3.559 1.754 1.00 0.00 N ATOM 316 CA SER A 22 -7.107 2.921 2.398 1.00 0.00 C ATOM 317 C SER A 22 -6.646 1.921 3.432 1.00 0.00 C ATOM 318 O SER A 22 -7.436 1.101 3.896 1.00 0.00 O ATOM 319 CB SER A 22 -8.035 2.225 1.369 1.00 0.00 C ATOM 320 OG SER A 22 -7.275 1.506 0.395 1.00 0.00 O ATOM 0 H SER A 22 -5.658 3.063 0.924 1.00 0.00 H new ATOM 0 HA SER A 22 -7.676 3.706 2.897 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.709 1.542 1.886 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.656 2.970 0.872 1.00 0.00 H new ATOM 0 HG SER A 22 -7.510 0.555 0.433 1.00 0.00 H new ATOM 326 N GLY A 23 -5.359 1.963 3.845 1.00 0.00 N ATOM 327 CA GLY A 23 -4.920 1.225 5.000 1.00 0.00 C ATOM 328 C GLY A 23 -4.276 -0.055 4.594 1.00 0.00 C ATOM 329 O GLY A 23 -3.079 -0.240 4.795 1.00 0.00 O ATOM 0 H GLY A 23 -4.627 2.503 3.384 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.216 1.826 5.575 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.770 1.020 5.651 1.00 0.00 H new ATOM 333 N ALA A 24 -5.057 -1.007 4.033 1.00 0.00 N ATOM 334 CA ALA A 24 -4.568 -2.361 3.879 1.00 0.00 C ATOM 335 C ALA A 24 -3.717 -2.469 2.648 1.00 0.00 C ATOM 336 O ALA A 24 -4.104 -2.003 1.576 1.00 0.00 O ATOM 337 CB ALA A 24 -5.683 -3.418 3.773 1.00 0.00 C ATOM 0 H ALA A 24 -6.005 -0.850 3.692 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.996 -2.565 4.784 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.238 -4.406 3.660 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.292 -3.396 4.676 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.309 -3.201 2.908 1.00 0.00 H new ATOM 343 N CYS A 25 -2.534 -3.110 2.786 1.00 0.00 N ATOM 344 CA CYS A 25 -1.604 -3.385 1.723 1.00 0.00 C ATOM 345 C CYS A 25 -1.485 -4.866 1.843 1.00 0.00 C ATOM 346 O CYS A 25 -1.130 -5.353 2.915 1.00 0.00 O ATOM 347 CB CYS A 25 -0.191 -2.758 1.957 1.00 0.00 C ATOM 348 SG CYS A 25 1.118 -3.326 0.812 1.00 0.00 S ATOM 0 H CYS A 25 -2.209 -3.455 3.689 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.938 -2.988 0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.275 -1.674 1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.121 -2.979 2.978 1.00 0.00 H new ATOM 353 N VAL A 26 -1.787 -5.618 0.770 1.00 0.00 N ATOM 354 CA VAL A 26 -1.624 -7.044 0.749 1.00 0.00 C ATOM 355 C VAL A 26 -1.362 -7.341 -0.711 1.00 0.00 C ATOM 356 O VAL A 26 -2.154 -7.946 -1.434 1.00 0.00 O ATOM 357 CB VAL A 26 -2.803 -7.791 1.391 1.00 0.00 C ATOM 358 CG1 VAL A 26 -4.169 -7.342 0.817 1.00 0.00 C ATOM 359 CG2 VAL A 26 -2.577 -9.320 1.374 1.00 0.00 C ATOM 0 H VAL A 26 -2.151 -5.232 -0.101 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.802 -7.405 1.367 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.844 -7.511 2.444 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.969 -7.900 1.304 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.307 -6.276 0.998 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.194 -7.534 -0.256 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.429 -9.819 1.835 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.471 -9.661 0.344 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.671 -9.560 1.931 1.00 0.00 H new ATOM 369 N GLY A 27 -0.214 -6.848 -1.230 1.00 0.00 N ATOM 370 CA GLY A 27 0.158 -6.990 -2.619 1.00 0.00 C ATOM 371 C GLY A 27 -0.428 -5.832 -3.349 1.00 0.00 C ATOM 372 O GLY A 27 0.277 -4.976 -3.883 1.00 0.00 O ATOM 0 H GLY A 27 0.473 -6.339 -0.674 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.242 -7.005 -2.728 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.216 -7.930 -3.024 1.00 0.00 H new ATOM 376 N VAL A 28 -1.765 -5.762 -3.342 1.00 0.00 N ATOM 377 CA VAL A 28 -2.507 -4.646 -3.835 1.00 0.00 C ATOM 378 C VAL A 28 -2.874 -3.863 -2.614 1.00 0.00 C ATOM 379 O VAL A 28 -2.861 -4.391 -1.499 1.00 0.00 O ATOM 380 CB VAL A 28 -3.740 -5.057 -4.627 1.00 0.00 C ATOM 381 CG1 VAL A 28 -3.261 -5.528 -6.017 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.524 -6.166 -3.883 1.00 0.00 C ATOM 0 H VAL A 28 -2.355 -6.511 -2.979 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.916 -4.063 -4.542 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.426 -4.218 -4.739 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.121 -5.831 -6.615 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.740 -4.712 -6.518 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.583 -6.374 -5.901 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.401 -6.445 -4.466 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.884 -7.038 -3.751 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.839 -5.796 -2.907 1.00 0.00 H new ATOM 392 N CYS A 29 -3.194 -2.572 -2.819 1.00 0.00 N ATOM 393 CA CYS A 29 -3.758 -1.736 -1.799 1.00 0.00 C ATOM 394 C CYS A 29 -5.228 -1.995 -1.788 1.00 0.00 C ATOM 395 O CYS A 29 -5.868 -1.929 -2.836 1.00 0.00 O ATOM 396 CB CYS A 29 -3.581 -0.236 -2.095 1.00 0.00 C ATOM 397 SG CYS A 29 -1.881 0.322 -1.876 1.00 0.00 S ATOM 0 H CYS A 29 -3.059 -2.097 -3.712 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.258 -1.965 -0.858 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.897 -0.032 -3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.235 0.339 -1.439 1.00 0.00 H new ATOM 402 N ALA A 30 -5.791 -2.292 -0.607 1.00 0.00 N ATOM 403 CA ALA A 30 -7.164 -2.681 -0.484 1.00 0.00 C ATOM 404 C ALA A 30 -7.642 -1.981 0.743 1.00 0.00 C ATOM 405 O ALA A 30 -7.115 -0.940 1.131 1.00 0.00 O ATOM 406 CB ALA A 30 -7.323 -4.208 -0.308 1.00 0.00 C ATOM 0 H ALA A 30 -5.287 -2.263 0.280 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.728 -2.421 -1.380 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.381 -4.456 -0.219 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.902 -4.720 -1.173 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.799 -4.527 0.593 1.00 0.00 H new ATOM 412 N ASP A 31 -8.642 -2.556 1.415 1.00 0.00 N ATOM 413 CA ASP A 31 -9.113 -2.091 2.676 1.00 0.00 C ATOM 414 C ASP A 31 -9.399 -3.421 3.275 1.00 0.00 C ATOM 415 O ASP A 31 -9.309 -4.435 2.578 1.00 0.00 O ATOM 416 CB ASP A 31 -10.383 -1.190 2.651 1.00 0.00 C ATOM 417 CG ASP A 31 -11.550 -1.806 1.867 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.459 -1.884 0.613 1.00 0.00 O ATOM 419 OD2 ASP A 31 -12.548 -2.210 2.522 1.00 0.00 O ATOM 0 H ASP A 31 -9.143 -3.375 1.071 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.416 -1.429 3.189 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.704 -0.998 3.675 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -10.127 -0.226 2.211 1.00 0.00 H new