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+ 172:sc= 0 (180deg=-0.0507) USER MOD Single : A 7 TYR OH : rot 149:sc= 0.0235 USER MOD Single : A 22 SER OG : rot 94:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 0.859 8.165 -0.301 1.00 0.00 N ATOM 28 CA CYS A 3 0.333 6.912 0.126 1.00 0.00 C ATOM 29 C CYS A 3 0.470 6.155 -1.144 1.00 0.00 C ATOM 30 O CYS A 3 0.826 6.752 -2.164 1.00 0.00 O ATOM 31 CB CYS A 3 -1.146 6.937 0.622 1.00 0.00 C ATOM 32 SG CYS A 3 -2.389 7.488 -0.602 1.00 0.00 S ATOM 0 HA CYS A 3 0.842 6.508 1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.414 5.935 0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.206 7.591 1.492 1.00 0.00 H new ATOM 37 N ILE A 4 0.184 4.846 -1.106 1.00 0.00 N ATOM 38 CA ILE A 4 0.092 4.035 -2.283 1.00 0.00 C ATOM 39 C ILE A 4 -1.392 3.993 -2.558 1.00 0.00 C ATOM 40 O ILE A 4 -2.209 4.104 -1.640 1.00 0.00 O ATOM 41 CB ILE A 4 0.744 2.671 -2.118 1.00 0.00 C ATOM 42 CG1 ILE A 4 2.170 2.842 -1.529 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.770 1.948 -3.482 1.00 0.00 C ATOM 44 CD1 ILE A 4 2.926 1.522 -1.346 1.00 0.00 C ATOM 0 H ILE A 4 0.012 4.335 -0.240 1.00 0.00 H new ATOM 0 HA ILE A 4 0.646 4.441 -3.129 1.00 0.00 H new ATOM 0 HB ILE A 4 0.169 2.059 -1.423 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.748 3.493 -2.185 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.097 3.345 -0.565 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.237 0.970 -3.366 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.249 1.823 -3.847 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.341 2.540 -4.197 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.914 1.723 -0.931 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.371 0.876 -0.666 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.032 1.027 -2.311 1.00 0.00 H new ATOM 56 N LYS A 5 -1.755 3.898 -3.854 1.00 0.00 N ATOM 57 CA LYS A 5 -3.063 4.192 -4.380 1.00 0.00 C ATOM 58 C LYS A 5 -3.987 3.047 -4.069 1.00 0.00 C ATOM 59 O LYS A 5 -3.555 1.907 -4.227 1.00 0.00 O ATOM 60 CB LYS A 5 -3.005 4.333 -5.926 1.00 0.00 C ATOM 61 CG LYS A 5 -4.315 4.770 -6.607 1.00 0.00 C ATOM 62 CD LYS A 5 -4.245 4.770 -8.146 1.00 0.00 C ATOM 63 CE LYS A 5 -4.114 3.376 -8.786 1.00 0.00 C ATOM 64 NZ LYS A 5 -5.281 2.508 -8.473 1.00 0.00 N ATOM 0 H LYS A 5 -1.101 3.599 -4.577 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.415 5.121 -3.931 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.228 5.055 -6.178 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.699 3.376 -6.348 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.118 4.105 -6.289 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.575 5.771 -6.264 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.142 5.251 -8.537 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.396 5.379 -8.457 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.019 3.481 -9.867 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.201 2.898 -8.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.221 1.631 -9.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.279 2.276 -7.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.160 3.009 -8.711 1.00 0.00 H new ATOM 93 N TYR A 7 -6.155 0.083 -4.776 1.00 0.00 N ATOM 94 CA TYR A 7 -6.235 -0.804 -5.912 1.00 0.00 C ATOM 95 C TYR A 7 -5.142 -0.509 -6.896 1.00 0.00 C ATOM 96 O TYR A 7 -5.263 -0.767 -8.092 1.00 0.00 O ATOM 97 CB TYR A 7 -7.641 -0.924 -6.553 1.00 0.00 C ATOM 98 CG TYR A 7 -8.584 -1.391 -5.468 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.536 -2.723 -5.024 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.425 -0.485 -4.799 1.00 0.00 C ATOM 101 CE1 TYR A 7 -9.290 -3.135 -3.919 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.180 -0.890 -3.689 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.108 -2.219 -3.244 1.00 0.00 C ATOM 104 OH TYR A 7 -10.834 -2.653 -2.113 1.00 0.00 O ATOM 0 HA TYR A 7 -6.066 -1.809 -5.525 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.963 0.036 -6.957 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.627 -1.631 -7.382 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.911 -3.436 -5.541 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.491 0.536 -5.144 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.241 -4.161 -3.586 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.815 -0.181 -3.178 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.939 -1.907 -1.486 1.00 0.00 H new ATOM 114 N GLY A 8 -4.009 -0.002 -6.366 1.00 0.00 N ATOM 115 CA GLY A 8 -2.728 0.002 -7.016 1.00 0.00 C ATOM 116 C GLY A 8 -1.976 -1.080 -6.314 1.00 0.00 C ATOM 117 O GLY A 8 -2.446 -1.603 -5.301 1.00 0.00 O ATOM 0 H GLY A 8 -3.985 0.426 -5.440 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.819 -0.200 -8.083 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.230 0.967 -6.916 1.00 0.00 H new ATOM 121 N PHE A 9 -0.788 -1.452 -6.838 1.00 0.00 N ATOM 122 CA PHE A 9 0.006 -2.532 -6.299 1.00 0.00 C ATOM 123 C PHE A 9 0.788 -1.994 -5.139 1.00 0.00 C ATOM 124 O PHE A 9 1.047 -0.795 -5.064 1.00 0.00 O ATOM 125 CB PHE A 9 1.015 -3.150 -7.300 1.00 0.00 C ATOM 126 CG PHE A 9 0.279 -3.681 -8.501 1.00 0.00 C ATOM 127 CD1 PHE A 9 -0.385 -4.918 -8.435 1.00 0.00 C ATOM 128 CD2 PHE A 9 0.236 -2.949 -9.701 1.00 0.00 C ATOM 129 CE1 PHE A 9 -1.082 -5.412 -9.546 1.00 0.00 C ATOM 130 CE2 PHE A 9 -0.461 -3.439 -10.811 1.00 0.00 C ATOM 131 CZ PHE A 9 -1.119 -4.672 -10.736 1.00 0.00 C ATOM 0 H PHE A 9 -0.368 -0.998 -7.649 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.691 -3.324 -6.025 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.741 -2.398 -7.610 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.573 -3.953 -6.819 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.358 -5.492 -7.521 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.746 -1.999 -9.766 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.591 -6.363 -9.485 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.491 -2.866 -11.726 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.654 -5.053 -11.593 1.00 0.00 H new ATOM 141 N CYS A 10 1.198 -2.870 -4.207 1.00 0.00 N ATOM 142 CA CYS A 10 2.109 -2.498 -3.167 1.00 0.00 C ATOM 143 C CYS A 10 2.674 -3.843 -2.870 1.00 0.00 C ATOM 144 O CYS A 10 2.411 -4.775 -3.634 1.00 0.00 O ATOM 145 CB CYS A 10 1.508 -1.770 -1.926 1.00 0.00 C ATOM 146 SG CYS A 10 0.206 -2.664 -1.030 1.00 0.00 S ATOM 0 H CYS A 10 0.897 -3.844 -4.172 1.00 0.00 H new ATOM 0 HA CYS A 10 2.820 -1.727 -3.465 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.318 -1.554 -1.229 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.104 -0.812 -2.252 1.00 0.00 H new ATOM 295 N CYS A 20 -1.125 2.468 2.377 1.00 0.00 N ATOM 296 CA CYS A 20 -2.109 2.688 1.352 1.00 0.00 C ATOM 297 C CYS A 20 -3.063 3.671 1.937 1.00 0.00 C ATOM 298 O CYS A 20 -3.245 3.673 3.151 1.00 0.00 O ATOM 299 CB CYS A 20 -2.884 1.412 1.000 1.00 0.00 C ATOM 300 SG CYS A 20 -1.769 0.152 0.322 1.00 0.00 S ATOM 0 HA CYS A 20 -1.626 3.028 0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.380 1.025 1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.664 1.643 0.275 1.00 0.00 H new ATOM 305 N CYS A 21 -3.733 4.516 1.126 1.00 0.00 N ATOM 306 CA CYS A 21 -4.639 5.517 1.667 1.00 0.00 C ATOM 307 C CYS A 21 -5.850 4.849 2.282 1.00 0.00 C ATOM 308 O CYS A 21 -6.439 5.356 3.232 1.00 0.00 O ATOM 309 CB CYS A 21 -5.102 6.570 0.625 1.00 0.00 C ATOM 310 SG CYS A 21 -4.002 8.025 0.510 1.00 0.00 S ATOM 0 H CYS A 21 -3.657 4.516 0.109 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.072 6.055 2.427 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.165 6.095 -0.354 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.107 6.905 0.882 1.00 0.00 H new ATOM 315 N SER A 22 -6.217 3.663 1.768 1.00 0.00 N ATOM 316 CA SER A 22 -7.259 2.819 2.286 1.00 0.00 C ATOM 317 C SER A 22 -6.696 1.850 3.306 1.00 0.00 C ATOM 318 O SER A 22 -7.378 0.924 3.742 1.00 0.00 O ATOM 319 CB SER A 22 -7.948 2.068 1.122 1.00 0.00 C ATOM 320 OG SER A 22 -6.989 1.520 0.214 1.00 0.00 O ATOM 0 H SER A 22 -5.764 3.267 0.945 1.00 0.00 H new ATOM 0 HA SER A 22 -8.004 3.435 2.789 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.571 1.268 1.522 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.609 2.750 0.587 1.00 0.00 H new ATOM 0 HG SER A 22 -6.797 0.592 0.462 1.00 0.00 H new ATOM 326 N GLY A 23 -5.430 2.041 3.734 1.00 0.00 N ATOM 327 CA GLY A 23 -4.861 1.347 4.857 1.00 0.00 C ATOM 328 C GLY A 23 -4.162 0.103 4.423 1.00 0.00 C ATOM 329 O GLY A 23 -2.938 0.008 4.510 1.00 0.00 O ATOM 0 H GLY A 23 -4.785 2.694 3.289 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.159 2.001 5.374 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.647 1.096 5.569 1.00 0.00 H new ATOM 333 N ALA A 24 -4.941 -0.901 3.967 1.00 0.00 N ATOM 334 CA ALA A 24 -4.462 -2.260 3.877 1.00 0.00 C ATOM 335 C ALA A 24 -3.630 -2.418 2.645 1.00 0.00 C ATOM 336 O ALA A 24 -3.944 -1.852 1.598 1.00 0.00 O ATOM 337 CB ALA A 24 -5.587 -3.314 3.835 1.00 0.00 C ATOM 0 H ALA A 24 -5.905 -0.775 3.659 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.882 -2.435 4.783 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.150 -4.310 3.767 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.187 -3.242 4.742 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.220 -3.136 2.966 1.00 0.00 H new ATOM 343 N CYS A 25 -2.545 -3.208 2.765 1.00 0.00 N ATOM 344 CA CYS A 25 -1.580 -3.425 1.743 1.00 0.00 C ATOM 345 C CYS A 25 -1.426 -4.895 1.919 1.00 0.00 C ATOM 346 O CYS A 25 -1.585 -5.394 3.035 1.00 0.00 O ATOM 347 CB CYS A 25 -0.233 -2.695 1.996 1.00 0.00 C ATOM 348 SG CYS A 25 1.060 -3.061 0.769 1.00 0.00 S ATOM 0 H CYS A 25 -2.336 -3.719 3.622 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.869 -3.065 0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.413 -1.620 2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.134 -2.967 2.985 1.00 0.00 H new ATOM 353 N VAL A 26 -1.196 -5.589 0.802 1.00 0.00 N ATOM 354 CA VAL A 26 -0.925 -6.979 0.628 1.00 0.00 C ATOM 355 C VAL A 26 -0.331 -6.764 -0.739 1.00 0.00 C ATOM 356 O VAL A 26 0.296 -5.730 -0.935 1.00 0.00 O ATOM 357 CB VAL A 26 -2.155 -7.881 0.775 1.00 0.00 C ATOM 358 CG1 VAL A 26 -3.343 -7.439 -0.113 1.00 0.00 C ATOM 359 CG2 VAL A 26 -1.779 -9.375 0.647 1.00 0.00 C ATOM 0 H VAL A 26 -1.201 -5.111 -0.099 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.307 -7.525 1.341 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.531 -7.757 1.791 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.182 -8.118 0.037 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.643 -6.427 0.158 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.042 -7.460 -1.160 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.675 -9.986 0.756 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.334 -9.556 -0.331 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.063 -9.638 1.426 1.00 0.00 H new ATOM 369 N GLY A 27 -0.541 -7.607 -1.770 1.00 0.00 N ATOM 370 CA GLY A 27 0.061 -7.348 -3.072 1.00 0.00 C ATOM 371 C GLY A 27 -0.590 -6.198 -3.806 1.00 0.00 C ATOM 372 O GLY A 27 -0.145 -5.781 -4.874 1.00 0.00 O ATOM 0 H GLY A 27 -1.111 -8.451 -1.720 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.121 -7.133 -2.939 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.008 -8.248 -3.683 1.00 0.00 H new ATOM 376 N VAL A 28 -1.665 -5.634 -3.236 1.00 0.00 N ATOM 377 CA VAL A 28 -2.376 -4.533 -3.797 1.00 0.00 C ATOM 378 C VAL A 28 -2.738 -3.792 -2.566 1.00 0.00 C ATOM 379 O VAL A 28 -2.674 -4.356 -1.471 1.00 0.00 O ATOM 380 CB VAL A 28 -3.638 -4.876 -4.594 1.00 0.00 C ATOM 381 CG1 VAL A 28 -3.221 -5.415 -5.979 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.535 -5.872 -3.825 1.00 0.00 C ATOM 0 H VAL A 28 -2.054 -5.957 -2.350 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.775 -4.009 -4.540 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.238 -3.977 -4.735 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.112 -5.663 -6.556 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.646 -4.654 -6.507 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.610 -6.309 -5.853 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.422 -6.095 -4.418 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.981 -6.793 -3.640 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.835 -5.432 -2.874 1.00 0.00 H new ATOM 392 N CYS A 29 -3.125 -2.518 -2.738 1.00 0.00 N ATOM 393 CA CYS A 29 -3.724 -1.736 -1.700 1.00 0.00 C ATOM 394 C CYS A 29 -5.180 -2.024 -1.760 1.00 0.00 C ATOM 395 O CYS A 29 -5.764 -1.998 -2.843 1.00 0.00 O ATOM 396 CB CYS A 29 -3.606 -0.231 -1.954 1.00 0.00 C ATOM 397 SG CYS A 29 -1.945 0.399 -1.670 1.00 0.00 S ATOM 0 H CYS A 29 -3.020 -2.017 -3.620 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.234 -1.982 -0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.899 -0.017 -2.982 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.305 0.298 -1.306 1.00 0.00 H new ATOM 402 N ALA A 30 -5.798 -2.286 -0.600 1.00 0.00 N ATOM 403 CA ALA A 30 -7.196 -2.593 -0.536 1.00 0.00 C ATOM 404 C ALA A 30 -7.633 -1.891 0.699 1.00 0.00 C ATOM 405 O ALA A 30 -6.996 -0.927 1.122 1.00 0.00 O ATOM 406 CB ALA A 30 -7.492 -4.105 -0.433 1.00 0.00 C ATOM 0 H ALA A 30 -5.328 -2.286 0.305 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.716 -2.282 -1.442 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.570 -4.263 -0.389 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -7.086 -4.615 -1.306 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.029 -4.506 0.469 1.00 0.00 H new ATOM 412 N ASP A 31 -8.714 -2.371 1.317 1.00 0.00 N ATOM 413 CA ASP A 31 -9.220 -1.911 2.569 1.00 0.00 C ATOM 414 C ASP A 31 -9.551 -3.256 3.115 1.00 0.00 C ATOM 415 O ASP A 31 -9.640 -4.212 2.340 1.00 0.00 O ATOM 416 CB ASP A 31 -10.466 -0.979 2.489 1.00 0.00 C ATOM 417 CG ASP A 31 -11.419 -1.350 1.344 1.00 0.00 C ATOM 418 OD1 ASP A 31 -12.107 -2.399 1.457 1.00 0.00 O ATOM 419 OD2 ASP A 31 -11.470 -0.586 0.342 1.00 0.00 O ATOM 0 H ASP A 31 -9.272 -3.127 0.921 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.543 -1.275 3.139 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -11.007 -1.023 3.434 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -10.135 0.051 2.359 1.00 0.00 H new