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+ -175:sc= 0 (180deg=-0.038) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 89:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 -0.333 9.116 -1.018 1.00 0.00 N ATOM 28 CA CYS A 3 -0.260 7.861 -0.327 1.00 0.00 C ATOM 29 C CYS A 3 0.127 6.891 -1.407 1.00 0.00 C ATOM 30 O CYS A 3 0.460 7.298 -2.525 1.00 0.00 O ATOM 31 CB CYS A 3 -1.623 7.487 0.319 1.00 0.00 C ATOM 32 SG CYS A 3 -3.048 7.611 -0.822 1.00 0.00 S ATOM 0 HA CYS A 3 0.448 7.873 0.502 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.565 6.468 0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.799 8.139 1.175 1.00 0.00 H new ATOM 37 N ILE A 4 0.075 5.576 -1.124 1.00 0.00 N ATOM 38 CA ILE A 4 0.116 4.568 -2.157 1.00 0.00 C ATOM 39 C ILE A 4 -1.347 4.381 -2.503 1.00 0.00 C ATOM 40 O ILE A 4 -2.234 4.635 -1.684 1.00 0.00 O ATOM 41 CB ILE A 4 0.833 3.291 -1.723 1.00 0.00 C ATOM 42 CG1 ILE A 4 2.269 3.618 -1.233 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.823 2.222 -2.845 1.00 0.00 C ATOM 44 CD1 ILE A 4 3.042 2.384 -0.753 1.00 0.00 C ATOM 0 H ILE A 4 0.004 5.203 -0.177 1.00 0.00 H new ATOM 0 HA ILE A 4 0.706 4.862 -3.025 1.00 0.00 H new ATOM 0 HB ILE A 4 0.288 2.858 -0.884 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.823 4.092 -2.043 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.212 4.341 -0.420 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.342 1.328 -2.500 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.207 1.969 -3.098 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.327 2.616 -3.728 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.037 2.683 -0.425 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.509 1.922 0.078 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.130 1.669 -1.571 1.00 0.00 H new ATOM 56 N LYS A 5 -1.631 4.005 -3.768 1.00 0.00 N ATOM 57 CA LYS A 5 -2.942 4.096 -4.354 1.00 0.00 C ATOM 58 C LYS A 5 -3.790 2.973 -3.808 1.00 0.00 C ATOM 59 O LYS A 5 -3.299 1.849 -3.694 1.00 0.00 O ATOM 60 CB LYS A 5 -2.879 3.975 -5.900 1.00 0.00 C ATOM 61 CG LYS A 5 -4.189 4.296 -6.643 1.00 0.00 C ATOM 62 CD LYS A 5 -4.152 3.890 -8.127 1.00 0.00 C ATOM 63 CE LYS A 5 -5.469 4.161 -8.872 1.00 0.00 C ATOM 64 NZ LYS A 5 -6.579 3.317 -8.354 1.00 0.00 N ATOM 0 H LYS A 5 -0.929 3.626 -4.403 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.370 5.067 -4.105 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.100 4.643 -6.268 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.576 2.960 -6.156 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.015 3.782 -6.151 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.390 5.365 -6.569 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.346 4.431 -8.623 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.915 2.828 -8.199 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.734 5.213 -8.771 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.331 3.968 -9.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.429 3.466 -8.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.302 2.315 -8.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.784 3.579 -7.369 1.00 0.00 H new ATOM 93 N TYR A 7 -5.973 0.018 -4.545 1.00 0.00 N ATOM 94 CA TYR A 7 -6.014 -0.850 -5.697 1.00 0.00 C ATOM 95 C TYR A 7 -4.834 -0.593 -6.592 1.00 0.00 C ATOM 96 O TYR A 7 -4.854 -0.905 -7.779 1.00 0.00 O ATOM 97 CB TYR A 7 -7.371 -0.909 -6.448 1.00 0.00 C ATOM 98 CG TYR A 7 -8.421 -1.349 -5.456 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.536 -2.706 -5.105 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.227 -0.409 -4.790 1.00 0.00 C ATOM 101 CE1 TYR A 7 -9.418 -3.110 -4.096 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.106 -0.807 -3.774 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.196 -2.162 -3.420 1.00 0.00 C ATOM 104 OH TYR A 7 -11.049 -2.586 -2.378 1.00 0.00 O ATOM 0 HA TYR A 7 -5.930 -1.865 -5.309 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.622 0.067 -6.864 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.317 -1.607 -7.283 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.938 -3.444 -5.619 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.168 0.634 -5.065 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.499 -4.156 -3.838 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.713 -0.073 -3.265 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.521 -1.812 -2.007 1.00 0.00 H new ATOM 114 N GLY A 8 -3.740 -0.067 -5.999 1.00 0.00 N ATOM 115 CA GLY A 8 -2.440 -0.020 -6.615 1.00 0.00 C ATOM 116 C GLY A 8 -1.684 -1.163 -6.028 1.00 0.00 C ATOM 117 O GLY A 8 -2.068 -1.682 -4.979 1.00 0.00 O ATOM 0 H GLY A 8 -3.759 0.338 -5.063 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.515 -0.113 -7.698 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.942 0.928 -6.410 1.00 0.00 H new ATOM 121 N PHE A 9 -0.568 -1.565 -6.678 1.00 0.00 N ATOM 122 CA PHE A 9 0.286 -2.630 -6.205 1.00 0.00 C ATOM 123 C PHE A 9 1.140 -2.010 -5.136 1.00 0.00 C ATOM 124 O PHE A 9 1.463 -0.824 -5.217 1.00 0.00 O ATOM 125 CB PHE A 9 1.166 -3.251 -7.327 1.00 0.00 C ATOM 126 CG PHE A 9 1.652 -4.628 -6.945 1.00 0.00 C ATOM 127 CD1 PHE A 9 0.862 -5.759 -7.219 1.00 0.00 C ATOM 128 CD2 PHE A 9 2.879 -4.805 -6.282 1.00 0.00 C ATOM 129 CE1 PHE A 9 1.280 -7.036 -6.822 1.00 0.00 C ATOM 130 CE2 PHE A 9 3.296 -6.079 -5.877 1.00 0.00 C ATOM 131 CZ PHE A 9 2.496 -7.196 -6.148 1.00 0.00 C ATOM 0 H PHE A 9 -0.250 -1.143 -7.551 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.315 -3.460 -5.832 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.592 -3.309 -8.252 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.020 -2.603 -7.523 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.076 -5.642 -7.741 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.507 -3.949 -6.083 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.664 -7.897 -7.036 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.234 -6.200 -5.356 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.817 -8.179 -5.837 1.00 0.00 H new ATOM 141 N CYS A 10 1.482 -2.779 -4.089 1.00 0.00 N ATOM 142 CA CYS A 10 2.123 -2.238 -2.927 1.00 0.00 C ATOM 143 C CYS A 10 3.117 -3.265 -2.497 1.00 0.00 C ATOM 144 O CYS A 10 3.235 -4.328 -3.105 1.00 0.00 O ATOM 145 CB CYS A 10 1.116 -1.924 -1.790 1.00 0.00 C ATOM 146 SG CYS A 10 -0.019 -3.309 -1.465 1.00 0.00 S ATOM 0 H CYS A 10 1.314 -3.784 -4.045 1.00 0.00 H new ATOM 0 HA CYS A 10 2.598 -1.285 -3.159 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.664 -1.686 -0.879 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.538 -1.039 -2.055 1.00 0.00 H new ATOM 295 N CYS A 20 -0.863 2.965 2.083 1.00 0.00 N ATOM 296 CA CYS A 20 -1.926 3.304 1.182 1.00 0.00 C ATOM 297 C CYS A 20 -2.924 4.105 1.933 1.00 0.00 C ATOM 298 O CYS A 20 -2.995 4.009 3.156 1.00 0.00 O ATOM 299 CB CYS A 20 -2.619 2.059 0.599 1.00 0.00 C ATOM 300 SG CYS A 20 -1.404 1.066 -0.303 1.00 0.00 S ATOM 0 HA CYS A 20 -1.504 3.863 0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.066 1.469 1.399 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.428 2.358 -0.067 1.00 0.00 H new ATOM 305 N CYS A 21 -3.747 4.899 1.214 1.00 0.00 N ATOM 306 CA CYS A 21 -4.749 5.746 1.840 1.00 0.00 C ATOM 307 C CYS A 21 -5.787 4.898 2.536 1.00 0.00 C ATOM 308 O CYS A 21 -6.265 5.235 3.614 1.00 0.00 O ATOM 309 CB CYS A 21 -5.494 6.680 0.849 1.00 0.00 C ATOM 310 SG CYS A 21 -4.582 8.187 0.374 1.00 0.00 S ATOM 0 H CYS A 21 -3.726 4.961 0.196 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.198 6.372 2.542 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.727 6.115 -0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.444 6.974 1.295 1.00 0.00 H new ATOM 315 N SER A 22 -6.135 3.744 1.938 1.00 0.00 N ATOM 316 CA SER A 22 -7.070 2.796 2.490 1.00 0.00 C ATOM 317 C SER A 22 -6.354 1.820 3.399 1.00 0.00 C ATOM 318 O SER A 22 -6.964 0.911 3.958 1.00 0.00 O ATOM 319 CB SER A 22 -7.787 2.028 1.354 1.00 0.00 C ATOM 320 OG SER A 22 -6.849 1.474 0.427 1.00 0.00 O ATOM 0 H SER A 22 -5.755 3.455 1.037 1.00 0.00 H new ATOM 0 HA SER A 22 -7.813 3.341 3.073 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.395 1.230 1.780 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.466 2.701 0.829 1.00 0.00 H new ATOM 0 HG SER A 22 -6.579 0.581 0.729 1.00 0.00 H new ATOM 326 N GLY A 23 -5.027 1.985 3.570 1.00 0.00 N ATOM 327 CA GLY A 23 -4.250 1.222 4.508 1.00 0.00 C ATOM 328 C GLY A 23 -3.705 -0.030 3.895 1.00 0.00 C ATOM 329 O GLY A 23 -2.522 -0.104 3.563 1.00 0.00 O ATOM 0 H GLY A 23 -4.479 2.665 3.044 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.427 1.833 4.879 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.869 0.965 5.368 1.00 0.00 H new ATOM 333 N ALA A 24 -4.567 -1.064 3.797 1.00 0.00 N ATOM 334 CA ALA A 24 -4.134 -2.442 3.860 1.00 0.00 C ATOM 335 C ALA A 24 -3.600 -2.958 2.560 1.00 0.00 C ATOM 336 O ALA A 24 -4.309 -2.952 1.557 1.00 0.00 O ATOM 337 CB ALA A 24 -5.264 -3.388 4.291 1.00 0.00 C ATOM 0 H ALA A 24 -5.573 -0.950 3.673 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.336 -2.433 4.602 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.890 -4.411 4.323 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.621 -3.101 5.280 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.084 -3.324 3.576 1.00 0.00 H new ATOM 343 N CYS A 25 -2.342 -3.453 2.579 1.00 0.00 N ATOM 344 CA CYS A 25 -1.645 -4.007 1.446 1.00 0.00 C ATOM 345 C CYS A 25 -1.809 -5.497 1.506 1.00 0.00 C ATOM 346 O CYS A 25 -1.496 -6.102 2.528 1.00 0.00 O ATOM 347 CB CYS A 25 -0.120 -3.688 1.496 1.00 0.00 C ATOM 348 SG CYS A 25 0.826 -4.310 0.068 1.00 0.00 S ATOM 0 H CYS A 25 -1.780 -3.468 3.430 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.055 -3.577 0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.011 -2.608 1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.298 -4.115 2.407 1.00 0.00 H new ATOM 353 N VAL A 26 -2.282 -6.130 0.413 1.00 0.00 N ATOM 354 CA VAL A 26 -2.399 -7.560 0.305 1.00 0.00 C ATOM 355 C VAL A 26 -1.815 -7.849 -1.063 1.00 0.00 C ATOM 356 O VAL A 26 -2.325 -8.622 -1.872 1.00 0.00 O ATOM 357 CB VAL A 26 -3.844 -8.021 0.539 1.00 0.00 C ATOM 358 CG1 VAL A 26 -4.842 -7.354 -0.439 1.00 0.00 C ATOM 359 CG2 VAL A 26 -3.949 -9.563 0.580 1.00 0.00 C ATOM 0 H VAL A 26 -2.593 -5.634 -0.422 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.864 -8.127 1.067 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.143 -7.674 1.528 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.850 -7.714 -0.232 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.809 -6.272 -0.311 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.570 -7.606 -1.464 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.986 -9.853 0.747 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.605 -9.976 -0.368 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.330 -9.948 1.390 1.00 0.00 H new ATOM 369 N GLY A 27 -0.692 -7.173 -1.388 1.00 0.00 N ATOM 370 CA GLY A 27 -0.033 -7.296 -2.671 1.00 0.00 C ATOM 371 C GLY A 27 -0.496 -6.137 -3.487 1.00 0.00 C ATOM 372 O GLY A 27 0.296 -5.317 -3.945 1.00 0.00 O ATOM 0 H GLY A 27 -0.228 -6.526 -0.751 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.051 -7.283 -2.555 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.291 -8.239 -3.153 1.00 0.00 H new ATOM 376 N VAL A 28 -1.828 -6.015 -3.637 1.00 0.00 N ATOM 377 CA VAL A 28 -2.460 -4.809 -4.090 1.00 0.00 C ATOM 378 C VAL A 28 -3.031 -4.236 -2.834 1.00 0.00 C ATOM 379 O VAL A 28 -3.235 -4.957 -1.858 1.00 0.00 O ATOM 380 CB VAL A 28 -3.544 -5.004 -5.143 1.00 0.00 C ATOM 381 CG1 VAL A 28 -2.850 -5.364 -6.472 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.568 -6.077 -4.707 1.00 0.00 C ATOM 0 H VAL A 28 -2.483 -6.771 -3.439 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.743 -4.167 -4.601 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.117 -4.086 -5.271 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.602 -5.510 -7.247 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.181 -4.555 -6.764 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.276 -6.282 -6.346 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.327 -6.191 -5.481 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.057 -7.028 -4.557 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.043 -5.769 -3.775 1.00 0.00 H new ATOM 392 N CYS A 29 -3.268 -2.913 -2.805 1.00 0.00 N ATOM 393 CA CYS A 29 -3.831 -2.283 -1.638 1.00 0.00 C ATOM 394 C CYS A 29 -5.310 -2.290 -1.725 1.00 0.00 C ATOM 395 O CYS A 29 -5.884 -2.120 -2.796 1.00 0.00 O ATOM 396 CB CYS A 29 -3.368 -0.835 -1.400 1.00 0.00 C ATOM 397 SG CYS A 29 -2.078 -0.801 -0.138 1.00 0.00 S ATOM 0 H CYS A 29 -3.074 -2.278 -3.580 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.469 -2.872 -0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.991 -0.407 -2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.212 -0.221 -1.086 1.00 0.00 H new ATOM 402 N ALA A 30 -5.947 -2.467 -0.564 1.00 0.00 N ATOM 403 CA ALA A 30 -7.365 -2.498 -0.421 1.00 0.00 C ATOM 404 C ALA A 30 -7.569 -1.835 0.901 1.00 0.00 C ATOM 405 O ALA A 30 -6.793 -0.961 1.289 1.00 0.00 O ATOM 406 CB ALA A 30 -7.905 -3.940 -0.379 1.00 0.00 C ATOM 0 H ALA A 30 -5.453 -2.595 0.319 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.883 -2.018 -1.251 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.989 -3.919 -0.269 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -7.644 -4.454 -1.304 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.465 -4.469 0.466 1.00 0.00 H new ATOM 412 N ASP A 31 -8.595 -2.266 1.644 1.00 0.00 N ATOM 413 CA ASP A 31 -8.796 -1.968 3.029 1.00 0.00 C ATOM 414 C ASP A 31 -9.034 -3.379 3.456 1.00 0.00 C ATOM 415 O ASP A 31 -9.304 -4.222 2.597 1.00 0.00 O ATOM 416 CB ASP A 31 -9.992 -1.031 3.371 1.00 0.00 C ATOM 417 CG ASP A 31 -11.266 -1.346 2.576 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.905 -2.393 2.859 1.00 0.00 O ATOM 419 OD2 ASP A 31 -11.620 -0.531 1.681 1.00 0.00 O ATOM 0 H ASP A 31 -9.331 -2.858 1.259 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.992 -1.404 3.502 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.210 -1.108 4.436 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.700 0.002 3.179 1.00 0.00 H new