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+ 169:sc= -0.0174 (180deg=-0.175) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 78:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 1.028 8.186 -0.156 1.00 0.00 N ATOM 28 CA CYS A 3 0.411 6.922 0.132 1.00 0.00 C ATOM 29 C CYS A 3 0.515 6.197 -1.168 1.00 0.00 C ATOM 30 O CYS A 3 1.044 6.735 -2.142 1.00 0.00 O ATOM 31 CB CYS A 3 -1.065 7.006 0.643 1.00 0.00 C ATOM 32 SG CYS A 3 -2.313 7.540 -0.583 1.00 0.00 S ATOM 0 HA CYS A 3 0.907 6.422 0.964 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.353 6.025 1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.097 7.695 1.487 1.00 0.00 H new ATOM 37 N ILE A 4 0.003 4.959 -1.205 1.00 0.00 N ATOM 38 CA ILE A 4 -0.037 4.145 -2.380 1.00 0.00 C ATOM 39 C ILE A 4 -1.516 4.088 -2.665 1.00 0.00 C ATOM 40 O ILE A 4 -2.336 4.234 -1.753 1.00 0.00 O ATOM 41 CB ILE A 4 0.635 2.793 -2.172 1.00 0.00 C ATOM 42 CG1 ILE A 4 2.057 3.007 -1.580 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.691 2.034 -3.513 1.00 0.00 C ATOM 44 CD1 ILE A 4 2.839 1.717 -1.315 1.00 0.00 C ATOM 0 H ILE A 4 -0.400 4.504 -0.386 1.00 0.00 H new ATOM 0 HA ILE A 4 0.527 4.537 -3.227 1.00 0.00 H new ATOM 0 HB ILE A 4 0.060 2.193 -1.467 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.631 3.630 -2.265 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.967 3.560 -0.645 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.172 1.067 -3.364 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.321 1.882 -3.888 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.262 2.615 -4.237 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.818 1.963 -0.903 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.291 1.099 -0.604 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.965 1.170 -2.249 1.00 0.00 H new ATOM 56 N LYS A 5 -1.875 3.967 -3.961 1.00 0.00 N ATOM 57 CA LYS A 5 -3.200 4.201 -4.477 1.00 0.00 C ATOM 58 C LYS A 5 -4.058 3.016 -4.123 1.00 0.00 C ATOM 59 O LYS A 5 -3.590 1.889 -4.282 1.00 0.00 O ATOM 60 CB LYS A 5 -3.187 4.357 -6.023 1.00 0.00 C ATOM 61 CG LYS A 5 -4.554 4.586 -6.703 1.00 0.00 C ATOM 62 CD LYS A 5 -5.225 5.928 -6.357 1.00 0.00 C ATOM 63 CE LYS A 5 -6.680 6.048 -6.850 1.00 0.00 C ATOM 64 NZ LYS A 5 -7.574 5.038 -6.217 1.00 0.00 N ATOM 0 H LYS A 5 -1.211 3.693 -4.686 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.588 5.122 -4.041 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.535 5.193 -6.276 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.738 3.462 -6.453 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.422 4.529 -7.783 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.226 3.775 -6.421 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.207 6.063 -5.276 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.638 6.738 -6.790 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.054 7.049 -6.633 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.706 5.926 -7.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.565 5.270 -6.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.351 4.094 -6.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.431 5.045 -5.187 1.00 0.00 H new ATOM 93 N TYR A 7 -6.159 -0.042 -4.701 1.00 0.00 N ATOM 94 CA TYR A 7 -6.213 -0.964 -5.812 1.00 0.00 C ATOM 95 C TYR A 7 -5.041 -0.784 -6.739 1.00 0.00 C ATOM 96 O TYR A 7 -5.029 -1.318 -7.845 1.00 0.00 O ATOM 97 CB TYR A 7 -7.567 -1.045 -6.562 1.00 0.00 C ATOM 98 CG TYR A 7 -8.641 -1.400 -5.566 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.757 -2.705 -5.055 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.497 -0.399 -5.077 1.00 0.00 C ATOM 101 CE1 TYR A 7 -9.704 -3.001 -4.064 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.437 -0.689 -4.083 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.545 -1.989 -3.575 1.00 0.00 C ATOM 104 OH TYR A 7 -11.499 -2.250 -2.567 1.00 0.00 O ATOM 0 HA TYR A 7 -6.133 -1.948 -5.351 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.793 -0.092 -7.040 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.519 -1.795 -7.352 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.111 -3.486 -5.429 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.428 0.604 -5.472 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.786 -4.006 -3.678 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.081 0.092 -3.706 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.987 -1.426 -2.357 1.00 0.00 H new ATOM 114 N GLY A 8 -3.987 -0.079 -6.272 1.00 0.00 N ATOM 115 CA GLY A 8 -2.699 -0.057 -6.916 1.00 0.00 C ATOM 116 C GLY A 8 -1.895 -1.123 -6.241 1.00 0.00 C ATOM 117 O GLY A 8 -2.312 -1.654 -5.211 1.00 0.00 O ATOM 0 H GLY A 8 -4.030 0.490 -5.426 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.791 -0.253 -7.984 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.224 0.918 -6.810 1.00 0.00 H new ATOM 121 N PHE A 9 -0.716 -1.463 -6.799 1.00 0.00 N ATOM 122 CA PHE A 9 0.184 -2.453 -6.251 1.00 0.00 C ATOM 123 C PHE A 9 1.033 -1.751 -5.233 1.00 0.00 C ATOM 124 O PHE A 9 1.210 -0.536 -5.296 1.00 0.00 O ATOM 125 CB PHE A 9 1.064 -3.172 -7.314 1.00 0.00 C ATOM 126 CG PHE A 9 1.550 -2.220 -8.379 1.00 0.00 C ATOM 127 CD1 PHE A 9 2.732 -1.479 -8.204 1.00 0.00 C ATOM 128 CD2 PHE A 9 0.807 -2.043 -9.561 1.00 0.00 C ATOM 129 CE1 PHE A 9 3.151 -0.565 -9.178 1.00 0.00 C ATOM 130 CE2 PHE A 9 1.222 -1.126 -10.533 1.00 0.00 C ATOM 131 CZ PHE A 9 2.396 -0.388 -10.344 1.00 0.00 C ATOM 0 H PHE A 9 -0.372 -1.039 -7.660 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.406 -3.254 -5.806 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.920 -3.636 -6.823 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.490 -3.974 -7.778 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.322 -1.616 -7.310 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.092 -2.620 -9.719 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.057 0.004 -9.030 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.636 -0.988 -11.430 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.719 0.317 -11.096 1.00 0.00 H new ATOM 141 N CYS A 10 1.549 -2.494 -4.240 1.00 0.00 N ATOM 142 CA CYS A 10 2.260 -1.911 -3.140 1.00 0.00 C ATOM 143 C CYS A 10 3.271 -2.941 -2.763 1.00 0.00 C ATOM 144 O CYS A 10 3.421 -3.952 -3.447 1.00 0.00 O ATOM 145 CB CYS A 10 1.332 -1.577 -1.936 1.00 0.00 C ATOM 146 SG CYS A 10 0.212 -2.940 -1.489 1.00 0.00 S ATOM 0 H CYS A 10 1.474 -3.510 -4.197 1.00 0.00 H new ATOM 0 HA CYS A 10 2.708 -0.957 -3.420 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.947 -1.323 -1.072 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.740 -0.694 -2.177 1.00 0.00 H new ATOM 295 N CYS A 20 -1.020 2.331 2.223 1.00 0.00 N ATOM 296 CA CYS A 20 -2.048 2.607 1.254 1.00 0.00 C ATOM 297 C CYS A 20 -2.981 3.596 1.879 1.00 0.00 C ATOM 298 O CYS A 20 -3.090 3.642 3.103 1.00 0.00 O ATOM 299 CB CYS A 20 -2.835 1.346 0.870 1.00 0.00 C ATOM 300 SG CYS A 20 -1.721 0.080 0.188 1.00 0.00 S ATOM 0 HA CYS A 20 -1.590 2.989 0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.350 0.951 1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.601 1.598 0.136 1.00 0.00 H new ATOM 305 N CYS A 21 -3.694 4.424 1.080 1.00 0.00 N ATOM 306 CA CYS A 21 -4.537 5.466 1.642 1.00 0.00 C ATOM 307 C CYS A 21 -5.731 4.850 2.337 1.00 0.00 C ATOM 308 O CYS A 21 -6.209 5.360 3.347 1.00 0.00 O ATOM 309 CB CYS A 21 -5.015 6.522 0.607 1.00 0.00 C ATOM 310 SG CYS A 21 -3.955 8.010 0.519 1.00 0.00 S ATOM 0 H CYS A 21 -3.693 4.380 0.061 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.914 6.002 2.357 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.055 6.058 -0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.031 6.827 0.857 1.00 0.00 H new ATOM 315 N SER A 22 -6.199 3.696 1.835 1.00 0.00 N ATOM 316 CA SER A 22 -7.237 2.898 2.439 1.00 0.00 C ATOM 317 C SER A 22 -6.661 1.929 3.448 1.00 0.00 C ATOM 318 O SER A 22 -7.374 1.058 3.941 1.00 0.00 O ATOM 319 CB SER A 22 -8.032 2.107 1.364 1.00 0.00 C ATOM 320 OG SER A 22 -7.158 1.446 0.444 1.00 0.00 O ATOM 0 H SER A 22 -5.842 3.294 0.968 1.00 0.00 H new ATOM 0 HA SER A 22 -7.914 3.583 2.949 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.672 1.371 1.852 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.686 2.788 0.820 1.00 0.00 H new ATOM 0 HG SER A 22 -6.796 0.637 0.861 1.00 0.00 H new ATOM 326 N GLY A 23 -5.363 2.045 3.803 1.00 0.00 N ATOM 327 CA GLY A 23 -4.801 1.282 4.886 1.00 0.00 C ATOM 328 C GLY A 23 -4.057 0.099 4.361 1.00 0.00 C ATOM 329 O GLY A 23 -2.827 0.107 4.317 1.00 0.00 O ATOM 0 H GLY A 23 -4.701 2.668 3.340 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.130 1.910 5.472 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.595 0.952 5.556 1.00 0.00 H new ATOM 333 N ALA A 24 -4.784 -0.977 3.984 1.00 0.00 N ATOM 334 CA ALA A 24 -4.171 -2.279 3.841 1.00 0.00 C ATOM 335 C ALA A 24 -3.439 -2.397 2.542 1.00 0.00 C ATOM 336 O ALA A 24 -3.869 -1.841 1.526 1.00 0.00 O ATOM 337 CB ALA A 24 -5.173 -3.448 3.889 1.00 0.00 C ATOM 0 H ALA A 24 -5.783 -0.952 3.780 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.496 -2.351 4.694 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.638 -4.391 3.775 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.695 -3.440 4.846 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.896 -3.341 3.080 1.00 0.00 H new ATOM 343 N CYS A 25 -2.330 -3.162 2.553 1.00 0.00 N ATOM 344 CA CYS A 25 -1.548 -3.527 1.414 1.00 0.00 C ATOM 345 C CYS A 25 -1.577 -5.001 1.615 1.00 0.00 C ATOM 346 O CYS A 25 -1.355 -5.450 2.739 1.00 0.00 O ATOM 347 CB CYS A 25 -0.072 -3.039 1.489 1.00 0.00 C ATOM 348 SG CYS A 25 1.002 -3.732 0.188 1.00 0.00 S ATOM 0 H CYS A 25 -1.957 -3.551 3.419 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.915 -3.121 0.471 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.055 -1.951 1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.338 -3.302 2.464 1.00 0.00 H new ATOM 353 N VAL A 26 -1.891 -5.779 0.567 1.00 0.00 N ATOM 354 CA VAL A 26 -1.933 -7.214 0.610 1.00 0.00 C ATOM 355 C VAL A 26 -1.544 -7.567 -0.807 1.00 0.00 C ATOM 356 O VAL A 26 -2.215 -8.286 -1.548 1.00 0.00 O ATOM 357 CB VAL A 26 -3.281 -7.739 1.117 1.00 0.00 C ATOM 358 CG1 VAL A 26 -4.471 -7.092 0.368 1.00 0.00 C ATOM 359 CG2 VAL A 26 -3.303 -9.286 1.151 1.00 0.00 C ATOM 0 H VAL A 26 -2.126 -5.398 -0.350 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.265 -7.691 1.328 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.407 -7.426 2.154 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.407 -7.492 0.758 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.449 -6.012 0.514 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.396 -7.316 -0.696 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.272 -9.628 1.515 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.135 -9.674 0.147 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.518 -9.647 1.816 1.00 0.00 H new ATOM 369 N GLY A 27 -0.412 -6.977 -1.248 1.00 0.00 N ATOM 370 CA GLY A 27 0.097 -7.127 -2.591 1.00 0.00 C ATOM 371 C GLY A 27 -0.414 -5.957 -3.364 1.00 0.00 C ATOM 372 O GLY A 27 0.344 -5.118 -3.852 1.00 0.00 O ATOM 0 H GLY A 27 0.167 -6.379 -0.659 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.187 -7.149 -2.594 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.242 -8.064 -3.033 1.00 0.00 H new ATOM 376 N VAL A 28 -1.752 -5.856 -3.444 1.00 0.00 N ATOM 377 CA VAL A 28 -2.412 -4.673 -3.921 1.00 0.00 C ATOM 378 C VAL A 28 -2.859 -3.956 -2.689 1.00 0.00 C ATOM 379 O VAL A 28 -2.925 -4.541 -1.608 1.00 0.00 O ATOM 380 CB VAL A 28 -3.580 -4.940 -4.859 1.00 0.00 C ATOM 381 CG1 VAL A 28 -2.995 -5.424 -6.205 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.570 -5.959 -4.246 1.00 0.00 C ATOM 0 H VAL A 28 -2.389 -6.605 -3.174 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.726 -4.086 -4.532 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.158 -4.030 -5.021 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.807 -5.625 -6.903 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.345 -4.653 -6.617 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.420 -6.336 -6.045 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.393 -6.129 -4.940 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.054 -6.900 -4.058 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.961 -5.567 -3.307 1.00 0.00 H new ATOM 392 N CYS A 29 -3.156 -2.652 -2.824 1.00 0.00 N ATOM 393 CA CYS A 29 -3.714 -1.850 -1.773 1.00 0.00 C ATOM 394 C CYS A 29 -5.177 -2.129 -1.741 1.00 0.00 C ATOM 395 O CYS A 29 -5.805 -2.183 -2.796 1.00 0.00 O ATOM 396 CB CYS A 29 -3.596 -0.345 -2.053 1.00 0.00 C ATOM 397 SG CYS A 29 -1.936 0.305 -1.802 1.00 0.00 S ATOM 0 H CYS A 29 -3.004 -2.136 -3.691 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.182 -2.091 -0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.902 -0.150 -3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.290 0.192 -1.406 1.00 0.00 H new ATOM 402 N ALA A 30 -5.755 -2.296 -0.541 1.00 0.00 N ATOM 403 CA ALA A 30 -7.143 -2.645 -0.433 1.00 0.00 C ATOM 404 C ALA A 30 -7.640 -1.942 0.787 1.00 0.00 C ATOM 405 O ALA A 30 -6.987 -1.032 1.305 1.00 0.00 O ATOM 406 CB ALA A 30 -7.362 -4.165 -0.274 1.00 0.00 C ATOM 0 H ALA A 30 -5.270 -2.192 0.350 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.672 -2.354 -1.341 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.429 -4.373 -0.197 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.953 -4.684 -1.141 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.859 -4.513 0.628 1.00 0.00 H new ATOM 412 N ASP A 31 -8.824 -2.357 1.262 1.00 0.00 N ATOM 413 CA ASP A 31 -9.391 -1.961 2.521 1.00 0.00 C ATOM 414 C ASP A 31 -9.127 -3.138 3.414 1.00 0.00 C ATOM 415 O ASP A 31 -8.436 -4.075 3.012 1.00 0.00 O ATOM 416 CB ASP A 31 -10.914 -1.635 2.442 1.00 0.00 C ATOM 417 CG ASP A 31 -11.771 -2.808 1.941 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.629 -3.187 0.747 1.00 0.00 O ATOM 419 OD2 ASP A 31 -12.571 -3.337 2.755 1.00 0.00 O ATOM 0 H ASP A 31 -9.421 -3.002 0.745 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.948 -1.033 2.883 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -11.264 -1.336 3.430 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -11.060 -0.781 1.780 1.00 0.00 H new