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+ -167:sc= -0.0275 (180deg=-0.191) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 81:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 0.281 8.680 -0.784 1.00 0.00 N ATOM 28 CA CYS A 3 -0.093 7.373 -0.320 1.00 0.00 C ATOM 29 C CYS A 3 0.104 6.460 -1.482 1.00 0.00 C ATOM 30 O CYS A 3 0.369 6.906 -2.596 1.00 0.00 O ATOM 31 CB CYS A 3 -1.545 7.283 0.225 1.00 0.00 C ATOM 32 SG CYS A 3 -2.872 7.625 -0.976 1.00 0.00 S ATOM 0 HA CYS A 3 0.524 7.100 0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.698 6.283 0.631 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.644 7.982 1.055 1.00 0.00 H new ATOM 37 N ILE A 4 -0.038 5.147 -1.236 1.00 0.00 N ATOM 38 CA ILE A 4 -0.027 4.157 -2.269 1.00 0.00 C ATOM 39 C ILE A 4 -1.497 4.025 -2.576 1.00 0.00 C ATOM 40 O ILE A 4 -2.339 4.138 -1.680 1.00 0.00 O ATOM 41 CB ILE A 4 0.628 2.842 -1.862 1.00 0.00 C ATOM 42 CG1 ILE A 4 1.959 3.072 -1.094 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.854 1.996 -3.133 1.00 0.00 C ATOM 44 CD1 ILE A 4 2.435 1.825 -0.342 1.00 0.00 C ATOM 0 H ILE A 4 -0.163 4.763 -0.299 1.00 0.00 H new ATOM 0 HA ILE A 4 0.579 4.440 -3.130 1.00 0.00 H new ATOM 0 HB ILE A 4 -0.031 2.310 -1.176 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.731 3.382 -1.799 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.827 3.890 -0.385 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.323 1.050 -2.862 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.104 1.801 -3.616 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.503 2.538 -3.820 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.369 2.046 0.175 1.00 0.00 H new ATOM 0 HD12 ILE A 4 1.679 1.528 0.385 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.596 1.012 -1.050 1.00 0.00 H new ATOM 56 N LYS A 5 -1.823 3.882 -3.874 1.00 0.00 N ATOM 57 CA LYS A 5 -3.142 4.094 -4.411 1.00 0.00 C ATOM 58 C LYS A 5 -3.999 2.917 -4.035 1.00 0.00 C ATOM 59 O LYS A 5 -3.500 1.801 -4.135 1.00 0.00 O ATOM 60 CB LYS A 5 -3.082 4.200 -5.957 1.00 0.00 C ATOM 61 CG LYS A 5 -4.429 4.460 -6.651 1.00 0.00 C ATOM 62 CD LYS A 5 -4.326 4.474 -8.185 1.00 0.00 C ATOM 63 CE LYS A 5 -5.692 4.579 -8.882 1.00 0.00 C ATOM 64 NZ LYS A 5 -6.553 3.402 -8.573 1.00 0.00 N ATOM 0 H LYS A 5 -1.143 3.607 -4.583 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.555 5.019 -4.009 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.394 5.003 -6.223 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.661 3.275 -6.352 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.141 3.692 -6.348 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.827 5.416 -6.311 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.702 5.313 -8.493 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.824 3.565 -8.517 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.195 5.493 -8.565 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.547 4.653 -9.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.367 3.388 -9.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.002 2.528 -8.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.891 3.467 -7.592 1.00 0.00 H new ATOM 93 N TYR A 7 -6.089 -0.127 -4.817 1.00 0.00 N ATOM 94 CA TYR A 7 -6.061 -0.958 -6.002 1.00 0.00 C ATOM 95 C TYR A 7 -4.793 -0.757 -6.792 1.00 0.00 C ATOM 96 O TYR A 7 -4.681 -1.240 -7.916 1.00 0.00 O ATOM 97 CB TYR A 7 -7.287 -0.864 -6.952 1.00 0.00 C ATOM 98 CG TYR A 7 -8.567 -1.084 -6.193 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.841 -2.322 -5.585 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.509 -0.048 -6.079 1.00 0.00 C ATOM 101 CE1 TYR A 7 -10.028 -2.516 -4.868 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.701 -0.238 -5.369 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.961 -1.477 -4.761 1.00 0.00 C ATOM 104 OH TYR A 7 -12.157 -1.693 -4.044 1.00 0.00 O ATOM 0 HA TYR A 7 -6.104 -1.965 -5.587 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.307 0.114 -7.432 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.197 -1.606 -7.745 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.130 -3.130 -5.672 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.312 0.906 -6.544 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.224 -3.468 -4.397 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.418 0.566 -5.289 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.700 -0.877 -4.060 1.00 0.00 H new ATOM 114 N GLY A 8 -3.788 -0.067 -6.213 1.00 0.00 N ATOM 115 CA GLY A 8 -2.473 0.059 -6.788 1.00 0.00 C ATOM 116 C GLY A 8 -1.644 -1.003 -6.148 1.00 0.00 C ATOM 117 O GLY A 8 -2.067 -1.603 -5.160 1.00 0.00 O ATOM 0 H GLY A 8 -3.890 0.417 -5.321 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.506 -0.070 -7.870 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.056 1.048 -6.597 1.00 0.00 H new ATOM 121 N PHE A 9 -0.430 -1.255 -6.688 1.00 0.00 N ATOM 122 CA PHE A 9 0.461 -2.286 -6.205 1.00 0.00 C ATOM 123 C PHE A 9 1.251 -1.685 -5.075 1.00 0.00 C ATOM 124 O PHE A 9 1.542 -0.489 -5.081 1.00 0.00 O ATOM 125 CB PHE A 9 1.411 -2.798 -7.328 1.00 0.00 C ATOM 126 CG PHE A 9 2.292 -3.946 -6.892 1.00 0.00 C ATOM 127 CD1 PHE A 9 1.736 -5.188 -6.538 1.00 0.00 C ATOM 128 CD2 PHE A 9 3.689 -3.786 -6.825 1.00 0.00 C ATOM 129 CE1 PHE A 9 2.555 -6.244 -6.120 1.00 0.00 C ATOM 130 CE2 PHE A 9 4.512 -4.843 -6.416 1.00 0.00 C ATOM 131 CZ PHE A 9 3.943 -6.074 -6.064 1.00 0.00 C ATOM 0 H PHE A 9 -0.055 -0.732 -7.479 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.111 -3.151 -5.870 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.813 -3.113 -8.183 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.040 -1.974 -7.665 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.666 -5.329 -6.589 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.131 -2.838 -7.092 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.115 -7.190 -5.841 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.583 -4.709 -6.372 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.575 -6.891 -5.750 1.00 0.00 H new ATOM 141 N CYS A 10 1.594 -2.503 -4.062 1.00 0.00 N ATOM 142 CA CYS A 10 2.297 -2.051 -2.897 1.00 0.00 C ATOM 143 C CYS A 10 3.169 -3.213 -2.545 1.00 0.00 C ATOM 144 O CYS A 10 3.173 -4.214 -3.258 1.00 0.00 O ATOM 145 CB CYS A 10 1.342 -1.691 -1.727 1.00 0.00 C ATOM 146 SG CYS A 10 0.082 -2.965 -1.420 1.00 0.00 S ATOM 0 H CYS A 10 1.379 -3.500 -4.051 1.00 0.00 H new ATOM 0 HA CYS A 10 2.854 -1.133 -3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.928 -1.541 -0.820 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.848 -0.745 -1.947 1.00 0.00 H new ATOM 295 N CYS A 20 -0.688 2.625 2.093 1.00 0.00 N ATOM 296 CA CYS A 20 -1.872 2.658 1.268 1.00 0.00 C ATOM 297 C CYS A 20 -2.852 3.614 1.881 1.00 0.00 C ATOM 298 O CYS A 20 -2.970 3.649 3.104 1.00 0.00 O ATOM 299 CB CYS A 20 -2.574 1.285 1.199 1.00 0.00 C ATOM 300 SG CYS A 20 -1.552 -0.010 0.436 1.00 0.00 S ATOM 0 HA CYS A 20 -1.563 2.953 0.265 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.848 0.974 2.207 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.500 1.387 0.634 1.00 0.00 H new ATOM 305 N CYS A 21 -3.604 4.394 1.063 1.00 0.00 N ATOM 306 CA CYS A 21 -4.546 5.384 1.576 1.00 0.00 C ATOM 307 C CYS A 21 -5.623 4.702 2.386 1.00 0.00 C ATOM 308 O CYS A 21 -5.982 5.148 3.471 1.00 0.00 O ATOM 309 CB CYS A 21 -5.234 6.251 0.479 1.00 0.00 C ATOM 310 SG CYS A 21 -4.488 7.896 0.220 1.00 0.00 S ATOM 0 H CYS A 21 -3.565 4.345 0.045 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.947 6.059 2.187 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.210 5.705 -0.464 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.283 6.382 0.745 1.00 0.00 H new ATOM 315 N SER A 22 -6.135 3.563 1.889 1.00 0.00 N ATOM 316 CA SER A 22 -7.127 2.769 2.568 1.00 0.00 C ATOM 317 C SER A 22 -6.483 1.768 3.508 1.00 0.00 C ATOM 318 O SER A 22 -7.123 0.818 3.956 1.00 0.00 O ATOM 319 CB SER A 22 -8.034 2.053 1.540 1.00 0.00 C ATOM 320 OG SER A 22 -7.260 1.417 0.519 1.00 0.00 O ATOM 0 H SER A 22 -5.854 3.177 0.987 1.00 0.00 H new ATOM 0 HA SER A 22 -7.742 3.437 3.171 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.649 1.311 2.049 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.714 2.774 1.087 1.00 0.00 H new ATOM 0 HG SER A 22 -6.925 0.558 0.850 1.00 0.00 H new ATOM 326 N GLY A 23 -5.200 1.963 3.873 1.00 0.00 N ATOM 327 CA GLY A 23 -4.617 1.266 4.988 1.00 0.00 C ATOM 328 C GLY A 23 -3.875 0.051 4.548 1.00 0.00 C ATOM 329 O GLY A 23 -2.650 0.014 4.617 1.00 0.00 O ATOM 0 H GLY A 23 -4.564 2.603 3.397 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.940 1.933 5.521 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.401 0.980 5.689 1.00 0.00 H new ATOM 333 N ALA A 24 -4.594 -1.004 4.110 1.00 0.00 N ATOM 334 CA ALA A 24 -3.991 -2.314 4.010 1.00 0.00 C ATOM 335 C ALA A 24 -3.382 -2.524 2.662 1.00 0.00 C ATOM 336 O ALA A 24 -3.927 -2.084 1.651 1.00 0.00 O ATOM 337 CB ALA A 24 -4.986 -3.465 4.226 1.00 0.00 C ATOM 0 H ALA A 24 -5.573 -0.959 3.829 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.241 -2.333 4.801 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.465 -4.418 4.137 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.426 -3.384 5.220 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.774 -3.411 3.475 1.00 0.00 H new ATOM 343 N CYS A 25 -2.247 -3.255 2.639 1.00 0.00 N ATOM 344 CA CYS A 25 -1.574 -3.721 1.464 1.00 0.00 C ATOM 345 C CYS A 25 -1.803 -5.194 1.563 1.00 0.00 C ATOM 346 O CYS A 25 -1.634 -5.750 2.646 1.00 0.00 O ATOM 347 CB CYS A 25 -0.042 -3.454 1.510 1.00 0.00 C ATOM 348 SG CYS A 25 0.853 -4.093 0.062 1.00 0.00 S ATOM 0 H CYS A 25 -1.772 -3.537 3.497 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.932 -3.236 0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.129 -2.380 1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.370 -3.908 2.411 1.00 0.00 H new ATOM 353 N VAL A 26 -2.214 -5.850 0.464 1.00 0.00 N ATOM 354 CA VAL A 26 -2.436 -7.267 0.404 1.00 0.00 C ATOM 355 C VAL A 26 -1.924 -7.631 -0.978 1.00 0.00 C ATOM 356 O VAL A 26 -2.515 -8.392 -1.742 1.00 0.00 O ATOM 357 CB VAL A 26 -3.906 -7.599 0.701 1.00 0.00 C ATOM 358 CG1 VAL A 26 -4.879 -6.879 -0.262 1.00 0.00 C ATOM 359 CG2 VAL A 26 -4.132 -9.124 0.788 1.00 0.00 C ATOM 0 H VAL A 26 -2.400 -5.377 -0.420 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.917 -7.860 1.157 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.142 -7.201 1.688 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.905 -7.147 -0.010 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.752 -5.800 -0.168 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.666 -7.181 -1.287 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.182 -9.325 0.999 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.858 -9.587 -0.160 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.516 -9.538 1.586 1.00 0.00 H new ATOM 369 N GLY A 27 -0.776 -7.025 -1.355 1.00 0.00 N ATOM 370 CA GLY A 27 -0.185 -7.148 -2.668 1.00 0.00 C ATOM 371 C GLY A 27 -0.629 -5.938 -3.418 1.00 0.00 C ATOM 372 O GLY A 27 0.173 -5.090 -3.809 1.00 0.00 O ATOM 0 H GLY A 27 -0.238 -6.428 -0.727 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.902 -7.195 -2.606 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.516 -8.061 -3.164 1.00 0.00 H new ATOM 376 N VAL A 28 -1.957 -5.801 -3.583 1.00 0.00 N ATOM 377 CA VAL A 28 -2.555 -4.566 -4.015 1.00 0.00 C ATOM 378 C VAL A 28 -2.958 -3.872 -2.747 1.00 0.00 C ATOM 379 O VAL A 28 -3.069 -4.502 -1.698 1.00 0.00 O ATOM 380 CB VAL A 28 -3.755 -4.740 -4.941 1.00 0.00 C ATOM 381 CG1 VAL A 28 -3.233 -5.255 -6.298 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.819 -5.682 -4.332 1.00 0.00 C ATOM 0 H VAL A 28 -2.627 -6.552 -3.416 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.843 -3.998 -4.614 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.259 -3.784 -5.081 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.070 -5.389 -6.983 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.534 -4.531 -6.717 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.725 -6.209 -6.154 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.657 -5.779 -5.022 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.378 -6.663 -4.156 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.173 -5.269 -3.388 1.00 0.00 H new ATOM 392 N CYS A 29 -3.176 -2.548 -2.799 1.00 0.00 N ATOM 393 CA CYS A 29 -3.715 -1.824 -1.676 1.00 0.00 C ATOM 394 C CYS A 29 -5.190 -2.064 -1.653 1.00 0.00 C ATOM 395 O CYS A 29 -5.842 -1.990 -2.695 1.00 0.00 O ATOM 396 CB CYS A 29 -3.549 -0.303 -1.784 1.00 0.00 C ATOM 397 SG CYS A 29 -1.853 0.271 -1.545 1.00 0.00 S ATOM 0 H CYS A 29 -2.981 -1.971 -3.617 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.181 -2.172 -0.792 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.896 0.021 -2.765 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.191 0.175 -1.044 1.00 0.00 H new ATOM 402 N ALA A 30 -5.737 -2.342 -0.458 1.00 0.00 N ATOM 403 CA ALA A 30 -7.130 -2.631 -0.291 1.00 0.00 C ATOM 404 C ALA A 30 -7.447 -2.049 1.046 1.00 0.00 C ATOM 405 O ALA A 30 -6.940 -0.986 1.398 1.00 0.00 O ATOM 406 CB ALA A 30 -7.441 -4.144 -0.317 1.00 0.00 C ATOM 0 H ALA A 30 -5.203 -2.367 0.411 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.726 -2.217 -1.105 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.512 -4.298 -0.186 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -7.129 -4.563 -1.274 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.902 -4.640 0.490 1.00 0.00 H new ATOM 412 N ASP A 31 -8.274 -2.737 1.839 1.00 0.00 N ATOM 413 CA ASP A 31 -8.589 -2.378 3.179 1.00 0.00 C ATOM 414 C ASP A 31 -8.713 -3.764 3.711 1.00 0.00 C ATOM 415 O ASP A 31 -8.710 -4.717 2.926 1.00 0.00 O ATOM 416 CB ASP A 31 -9.903 -1.562 3.385 1.00 0.00 C ATOM 417 CG ASP A 31 -11.131 -2.200 2.721 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.275 -2.070 1.477 1.00 0.00 O ATOM 419 OD2 ASP A 31 -11.940 -2.825 3.460 1.00 0.00 O ATOM 0 H ASP A 31 -8.747 -3.587 1.531 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.869 -1.703 3.642 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.092 -1.456 4.453 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.764 -0.558 2.985 1.00 0.00 H new