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 146:sc= 0.0854 USER MOD Single : A 22 SER OG : rot 89:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 0.640 8.395 -0.357 1.00 0.00 N ATOM 28 CA CYS A 3 0.410 7.076 0.139 1.00 0.00 C ATOM 29 C CYS A 3 0.131 6.382 -1.146 1.00 0.00 C ATOM 30 O CYS A 3 0.012 7.055 -2.173 1.00 0.00 O ATOM 31 CB CYS A 3 -0.776 6.965 1.142 1.00 0.00 C ATOM 32 SG CYS A 3 -2.202 8.040 0.754 1.00 0.00 S ATOM 0 HA CYS A 3 1.232 6.674 0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.115 5.930 1.170 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.414 7.209 2.141 1.00 0.00 H new ATOM 37 N ILE A 4 0.066 5.037 -1.115 1.00 0.00 N ATOM 38 CA ILE A 4 -0.041 4.214 -2.289 1.00 0.00 C ATOM 39 C ILE A 4 -1.522 4.079 -2.562 1.00 0.00 C ATOM 40 O ILE A 4 -2.350 4.099 -1.647 1.00 0.00 O ATOM 41 CB ILE A 4 0.691 2.877 -2.140 1.00 0.00 C ATOM 42 CG1 ILE A 4 2.145 3.108 -1.640 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.693 2.121 -3.488 1.00 0.00 C ATOM 44 CD1 ILE A 4 2.887 1.824 -1.255 1.00 0.00 C ATOM 0 H ILE A 4 0.088 4.502 -0.247 1.00 0.00 H new ATOM 0 HA ILE A 4 0.458 4.669 -3.145 1.00 0.00 H new ATOM 0 HB ILE A 4 0.168 2.270 -1.401 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.709 3.620 -2.420 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.119 3.773 -0.776 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.216 1.172 -3.372 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.334 1.934 -3.802 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.199 2.724 -4.242 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.893 2.073 -0.917 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.349 1.320 -0.452 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.947 1.165 -2.121 1.00 0.00 H new ATOM 56 N LYS A 5 -1.866 4.009 -3.867 1.00 0.00 N ATOM 57 CA LYS A 5 -3.171 4.234 -4.426 1.00 0.00 C ATOM 58 C LYS A 5 -4.061 3.051 -4.136 1.00 0.00 C ATOM 59 O LYS A 5 -3.591 1.921 -4.269 1.00 0.00 O ATOM 60 CB LYS A 5 -3.051 4.413 -5.964 1.00 0.00 C ATOM 61 CG LYS A 5 -4.344 4.791 -6.708 1.00 0.00 C ATOM 62 CD LYS A 5 -4.110 5.022 -8.211 1.00 0.00 C ATOM 63 CE LYS A 5 -5.393 5.399 -8.963 1.00 0.00 C ATOM 64 NZ LYS A 5 -5.130 5.563 -10.417 1.00 0.00 N ATOM 0 H LYS A 5 -1.179 3.777 -4.584 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.601 5.132 -3.981 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.305 5.182 -6.162 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.671 3.484 -6.388 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.081 3.999 -6.575 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.764 5.694 -6.265 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.372 5.814 -8.341 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.689 4.118 -8.651 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.148 4.627 -8.811 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.798 6.326 -8.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.013 5.818 -10.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.427 6.316 -10.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.766 4.670 -10.807 1.00 0.00 H new ATOM 93 N TYR A 7 -6.190 -0.021 -4.769 1.00 0.00 N ATOM 94 CA TYR A 7 -6.255 -0.950 -5.872 1.00 0.00 C ATOM 95 C TYR A 7 -5.112 -0.761 -6.831 1.00 0.00 C ATOM 96 O TYR A 7 -5.143 -1.256 -7.956 1.00 0.00 O ATOM 97 CB TYR A 7 -7.643 -1.061 -6.557 1.00 0.00 C ATOM 98 CG TYR A 7 -8.615 -1.564 -5.515 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.648 -2.933 -5.198 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.405 -0.674 -4.767 1.00 0.00 C ATOM 101 CE1 TYR A 7 -9.440 -3.401 -4.144 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.194 -1.138 -3.705 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.204 -2.505 -3.389 1.00 0.00 C ATOM 104 OH TYR A 7 -10.956 -2.994 -2.298 1.00 0.00 O ATOM 0 HA TYR A 7 -6.129 -1.937 -5.427 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.960 -0.092 -6.944 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.600 -1.744 -7.405 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.057 -3.630 -5.773 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.404 0.378 -5.013 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.462 -4.456 -3.913 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.792 -0.445 -3.132 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.981 -2.318 -1.589 1.00 0.00 H new ATOM 114 N GLY A 8 -4.030 -0.104 -6.356 1.00 0.00 N ATOM 115 CA GLY A 8 -2.731 -0.127 -6.979 1.00 0.00 C ATOM 116 C GLY A 8 -1.977 -1.183 -6.233 1.00 0.00 C ATOM 117 O GLY A 8 -2.465 -1.672 -5.215 1.00 0.00 O ATOM 0 H GLY A 8 -4.059 0.463 -5.509 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.804 -0.366 -8.040 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.237 0.842 -6.903 1.00 0.00 H new ATOM 121 N PHE A 9 -0.773 -1.566 -6.712 1.00 0.00 N ATOM 122 CA PHE A 9 0.076 -2.513 -6.021 1.00 0.00 C ATOM 123 C PHE A 9 0.952 -1.714 -5.112 1.00 0.00 C ATOM 124 O PHE A 9 1.115 -0.510 -5.309 1.00 0.00 O ATOM 125 CB PHE A 9 0.970 -3.395 -6.926 1.00 0.00 C ATOM 126 CG PHE A 9 0.149 -4.483 -7.569 1.00 0.00 C ATOM 127 CD1 PHE A 9 -0.672 -4.215 -8.680 1.00 0.00 C ATOM 128 CD2 PHE A 9 0.190 -5.795 -7.059 1.00 0.00 C ATOM 129 CE1 PHE A 9 -1.439 -5.232 -9.261 1.00 0.00 C ATOM 130 CE2 PHE A 9 -0.570 -6.815 -7.646 1.00 0.00 C ATOM 131 CZ PHE A 9 -1.386 -6.533 -8.746 1.00 0.00 C ATOM 0 H PHE A 9 -0.380 -1.219 -7.587 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.579 -3.216 -5.506 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.439 -2.781 -7.695 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.773 -3.836 -6.336 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.711 -3.216 -9.088 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.814 -6.017 -6.206 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.073 -5.013 -10.108 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.526 -7.818 -7.249 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.975 -7.318 -9.198 1.00 0.00 H new ATOM 141 N CYS A 10 1.515 -2.361 -4.076 1.00 0.00 N ATOM 142 CA CYS A 10 2.276 -1.691 -3.064 1.00 0.00 C ATOM 143 C CYS A 10 3.423 -2.594 -2.759 1.00 0.00 C ATOM 144 O CYS A 10 3.319 -3.810 -2.900 1.00 0.00 O ATOM 145 CB CYS A 10 1.457 -1.458 -1.763 1.00 0.00 C ATOM 146 SG CYS A 10 0.319 -2.832 -1.376 1.00 0.00 S ATOM 0 H CYS A 10 1.441 -3.369 -3.937 1.00 0.00 H new ATOM 0 HA CYS A 10 2.584 -0.708 -3.420 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.144 -1.318 -0.929 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.884 -0.536 -1.862 1.00 0.00 H new ATOM 295 N CYS A 20 -0.672 2.251 2.205 1.00 0.00 N ATOM 296 CA CYS A 20 -1.753 2.404 1.267 1.00 0.00 C ATOM 297 C CYS A 20 -2.700 3.382 1.860 1.00 0.00 C ATOM 298 O CYS A 20 -2.882 3.391 3.076 1.00 0.00 O ATOM 299 CB CYS A 20 -2.530 1.098 1.042 1.00 0.00 C ATOM 300 SG CYS A 20 -1.519 -0.117 0.167 1.00 0.00 S ATOM 0 HA CYS A 20 -1.338 2.719 0.310 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.846 0.689 2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.435 1.303 0.469 1.00 0.00 H new ATOM 305 N CYS A 21 -3.350 4.218 1.023 1.00 0.00 N ATOM 306 CA CYS A 21 -4.181 5.298 1.518 1.00 0.00 C ATOM 307 C CYS A 21 -5.397 4.760 2.227 1.00 0.00 C ATOM 308 O CYS A 21 -5.832 5.307 3.235 1.00 0.00 O ATOM 309 CB CYS A 21 -4.660 6.270 0.413 1.00 0.00 C ATOM 310 SG CYS A 21 -3.318 6.996 -0.581 1.00 0.00 S ATOM 0 H CYS A 21 -3.306 4.153 0.006 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.543 5.854 2.205 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.342 5.739 -0.251 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.230 7.076 0.876 1.00 0.00 H new ATOM 315 N SER A 22 -5.955 3.644 1.722 1.00 0.00 N ATOM 316 CA SER A 22 -7.107 2.996 2.288 1.00 0.00 C ATOM 317 C SER A 22 -6.702 1.959 3.312 1.00 0.00 C ATOM 318 O SER A 22 -7.543 1.199 3.792 1.00 0.00 O ATOM 319 CB SER A 22 -7.961 2.360 1.166 1.00 0.00 C ATOM 320 OG SER A 22 -7.135 1.712 0.194 1.00 0.00 O ATOM 0 H SER A 22 -5.595 3.174 0.892 1.00 0.00 H new ATOM 0 HA SER A 22 -7.708 3.747 2.802 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.655 1.638 1.598 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.562 3.130 0.682 1.00 0.00 H new ATOM 0 HG SER A 22 -6.980 0.783 0.464 1.00 0.00 H new ATOM 326 N GLY A 23 -5.408 1.912 3.703 1.00 0.00 N ATOM 327 CA GLY A 23 -4.981 1.137 4.840 1.00 0.00 C ATOM 328 C GLY A 23 -4.206 -0.065 4.420 1.00 0.00 C ATOM 329 O GLY A 23 -2.989 -0.115 4.594 1.00 0.00 O ATOM 0 H GLY A 23 -4.655 2.412 3.231 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.368 1.756 5.495 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.851 0.827 5.418 1.00 0.00 H new ATOM 333 N ALA A 24 -4.893 -1.104 3.892 1.00 0.00 N ATOM 334 CA ALA A 24 -4.295 -2.418 3.810 1.00 0.00 C ATOM 335 C ALA A 24 -3.479 -2.519 2.563 1.00 0.00 C ATOM 336 O ALA A 24 -3.903 -2.031 1.519 1.00 0.00 O ATOM 337 CB ALA A 24 -5.318 -3.570 3.765 1.00 0.00 C ATOM 0 H ALA A 24 -5.844 -1.042 3.528 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.699 -2.523 4.716 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.791 -4.522 3.704 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.928 -3.550 4.668 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.959 -3.453 2.891 1.00 0.00 H new ATOM 343 N CYS A 25 -2.307 -3.190 2.647 1.00 0.00 N ATOM 344 CA CYS A 25 -1.486 -3.530 1.522 1.00 0.00 C ATOM 345 C CYS A 25 -1.504 -5.009 1.676 1.00 0.00 C ATOM 346 O CYS A 25 -1.214 -5.491 2.768 1.00 0.00 O ATOM 347 CB CYS A 25 -0.011 -3.044 1.625 1.00 0.00 C ATOM 348 SG CYS A 25 1.068 -3.678 0.296 1.00 0.00 S ATOM 0 H CYS A 25 -1.919 -3.507 3.536 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.841 -3.094 0.588 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.005 -1.954 1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.396 -3.351 2.588 1.00 0.00 H new ATOM 353 N VAL A 26 -1.875 -5.749 0.620 1.00 0.00 N ATOM 354 CA VAL A 26 -1.974 -7.182 0.627 1.00 0.00 C ATOM 355 C VAL A 26 -1.570 -7.530 -0.788 1.00 0.00 C ATOM 356 O VAL A 26 -2.225 -8.257 -1.535 1.00 0.00 O ATOM 357 CB VAL A 26 -3.370 -7.644 1.066 1.00 0.00 C ATOM 358 CG1 VAL A 26 -4.490 -7.001 0.211 1.00 0.00 C ATOM 359 CG2 VAL A 26 -3.457 -9.185 1.156 1.00 0.00 C ATOM 0 H VAL A 26 -2.118 -5.336 -0.280 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.341 -7.697 1.350 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.539 -7.280 2.079 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.461 -7.356 0.557 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.445 -5.916 0.308 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.354 -7.277 -0.835 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.460 -9.475 1.470 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.242 -9.619 0.180 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.730 -9.549 1.882 1.00 0.00 H new ATOM 369 N GLY A 27 -0.441 -6.931 -1.227 1.00 0.00 N ATOM 370 CA GLY A 27 0.048 -7.044 -2.581 1.00 0.00 C ATOM 371 C GLY A 27 -0.537 -5.894 -3.331 1.00 0.00 C ATOM 372 O GLY A 27 0.169 -4.999 -3.795 1.00 0.00 O ATOM 0 H GLY A 27 0.149 -6.353 -0.629 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.137 -7.011 -2.606 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.253 -7.993 -3.026 1.00 0.00 H new ATOM 376 N VAL A 28 -1.881 -5.878 -3.420 1.00 0.00 N ATOM 377 CA VAL A 28 -2.627 -4.735 -3.864 1.00 0.00 C ATOM 378 C VAL A 28 -2.902 -3.935 -2.628 1.00 0.00 C ATOM 379 O VAL A 28 -2.877 -4.472 -1.522 1.00 0.00 O ATOM 380 CB VAL A 28 -3.932 -5.083 -4.571 1.00 0.00 C ATOM 381 CG1 VAL A 28 -3.576 -5.629 -5.968 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.771 -6.090 -3.752 1.00 0.00 C ATOM 0 H VAL A 28 -2.465 -6.678 -3.178 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.049 -4.190 -4.610 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.554 -4.194 -4.671 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.491 -5.888 -6.501 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.032 -4.868 -6.528 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.953 -6.517 -5.864 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.694 -6.315 -4.287 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.201 -7.008 -3.610 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.011 -5.658 -2.780 1.00 0.00 H new ATOM 392 N CYS A 29 -3.181 -2.632 -2.792 1.00 0.00 N ATOM 393 CA CYS A 29 -3.703 -1.806 -1.743 1.00 0.00 C ATOM 394 C CYS A 29 -5.171 -2.060 -1.720 1.00 0.00 C ATOM 395 O CYS A 29 -5.819 -1.980 -2.761 1.00 0.00 O ATOM 396 CB CYS A 29 -3.552 -0.298 -2.008 1.00 0.00 C ATOM 397 SG CYS A 29 -1.867 0.308 -1.776 1.00 0.00 S ATOM 0 H CYS A 29 -3.042 -2.137 -3.673 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.164 -2.047 -0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.870 -0.083 -3.028 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.221 0.249 -1.343 1.00 0.00 H new ATOM 402 N ALA A 30 -5.718 -2.368 -0.538 1.00 0.00 N ATOM 403 CA ALA A 30 -7.113 -2.662 -0.394 1.00 0.00 C ATOM 404 C ALA A 30 -7.529 -1.868 0.797 1.00 0.00 C ATOM 405 O ALA A 30 -7.058 -0.749 1.005 1.00 0.00 O ATOM 406 CB ALA A 30 -7.393 -4.166 -0.191 1.00 0.00 C ATOM 0 H ALA A 30 -5.190 -2.415 0.333 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.670 -2.405 -1.295 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.466 -4.326 -0.088 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -7.024 -4.724 -1.051 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.887 -4.512 0.710 1.00 0.00 H new ATOM 412 N ASP A 31 -8.422 -2.427 1.619 1.00 0.00 N ATOM 413 CA ASP A 31 -8.970 -1.784 2.763 1.00 0.00 C ATOM 414 C ASP A 31 -9.234 -3.004 3.571 1.00 0.00 C ATOM 415 O ASP A 31 -9.138 -4.114 3.037 1.00 0.00 O ATOM 416 CB ASP A 31 -10.260 -0.952 2.492 1.00 0.00 C ATOM 417 CG ASP A 31 -11.258 -1.672 1.576 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.952 -2.602 2.068 1.00 0.00 O ATOM 419 OD2 ASP A 31 -11.340 -1.299 0.374 1.00 0.00 O ATOM 0 H ASP A 31 -8.780 -3.372 1.480 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.331 -1.023 3.211 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.745 -0.725 3.441 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.983 0.000 2.040 1.00 0.00 H new