USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 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 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 CYS SG : rot 48:sc= -0.0516 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.0091) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 12.040 11.152 5.235 1.00 0.00 N ATOM 2 CA VAL A 1 12.427 10.411 4.005 1.00 0.00 C ATOM 3 C VAL A 1 11.174 10.110 3.123 1.00 0.00 C ATOM 4 O VAL A 1 10.320 9.295 3.493 1.00 0.00 O ATOM 5 CB VAL A 1 13.299 9.154 4.362 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.600 8.038 5.173 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.999 8.501 3.153 1.00 0.00 C ATOM 0 H1 VAL A 1 12.888 11.342 5.807 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.591 12.052 4.971 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.370 10.581 5.788 1.00 0.00 H new ATOM 0 HA VAL A 1 13.069 11.037 3.386 1.00 0.00 H new ATOM 0 HB VAL A 1 14.040 9.616 5.014 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.304 7.226 5.356 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.255 8.442 6.125 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.747 7.659 4.610 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.579 7.641 3.489 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.250 8.174 2.432 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.664 9.226 2.682 1.00 0.00 H new ATOM 18 N CYS A 2 11.131 10.633 1.888 1.00 0.00 N ATOM 19 CA CYS A 2 10.184 10.146 0.849 1.00 0.00 C ATOM 20 C CYS A 2 10.741 9.017 -0.098 1.00 0.00 C ATOM 21 O CYS A 2 10.613 9.126 -1.321 1.00 0.00 O ATOM 22 CB CYS A 2 9.724 11.426 0.125 1.00 0.00 C ATOM 23 SG CYS A 2 11.026 12.121 -0.909 1.00 0.00 S ATOM 0 H CYS A 2 11.736 11.392 1.576 1.00 0.00 H new ATOM 0 HA CYS A 2 9.347 9.612 1.300 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.853 11.201 -0.491 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.411 12.167 0.861 1.00 0.00 H new ATOM 0 HG CYS A 2 11.560 11.178 -1.627 1.00 0.00 H new ATOM 28 N CYS A 3 11.324 7.919 0.434 1.00 0.00 N ATOM 29 CA CYS A 3 11.828 6.780 -0.393 1.00 0.00 C ATOM 30 C CYS A 3 12.025 5.424 0.379 1.00 0.00 C ATOM 31 O CYS A 3 11.403 4.415 0.033 1.00 0.00 O ATOM 32 CB CYS A 3 13.074 7.225 -1.209 1.00 0.00 C ATOM 33 SG CYS A 3 14.467 7.690 -0.164 1.00 0.00 S ATOM 0 H CYS A 3 11.461 7.790 1.436 1.00 0.00 H new ATOM 0 HA CYS A 3 11.032 6.529 -1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.378 6.414 -1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.804 8.069 -1.843 1.00 0.00 H new ATOM 38 N GLY A 4 12.926 5.372 1.372 1.00 0.00 N ATOM 39 CA GLY A 4 13.471 4.089 1.907 1.00 0.00 C ATOM 40 C GLY A 4 14.965 4.213 2.257 1.00 0.00 C ATOM 41 O GLY A 4 15.306 4.352 3.431 1.00 0.00 O ATOM 0 H GLY A 4 13.302 6.202 1.831 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.911 3.797 2.795 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.333 3.298 1.169 1.00 0.00 H new ATOM 45 N TYR A 5 15.850 4.247 1.250 1.00 0.00 N ATOM 46 CA TYR A 5 17.256 4.731 1.410 1.00 0.00 C ATOM 47 C TYR A 5 17.358 6.171 2.037 1.00 0.00 C ATOM 48 O TYR A 5 16.818 7.132 1.481 1.00 0.00 O ATOM 49 CB TYR A 5 17.862 4.621 -0.016 1.00 0.00 C ATOM 50 CG TYR A 5 19.277 5.166 -0.242 1.00 0.00 C ATOM 51 CD1 TYR A 5 20.373 4.639 0.443 1.00 0.00 C ATOM 52 CD2 TYR A 5 19.474 6.190 -1.172 1.00 0.00 C ATOM 53 CE1 TYR A 5 21.652 5.140 0.211 1.00 0.00 C ATOM 54 CE2 TYR A 5 20.752 6.673 -1.419 1.00 0.00 C ATOM 55 CZ TYR A 5 21.842 6.156 -0.726 1.00 0.00 C ATOM 56 OH TYR A 5 23.095 6.630 -1.011 1.00 0.00 O ATOM 0 H TYR A 5 15.627 3.945 0.302 1.00 0.00 H new ATOM 0 HA TYR A 5 17.814 4.133 2.130 1.00 0.00 H new ATOM 0 HB2 TYR A 5 17.861 3.568 -0.299 1.00 0.00 H new ATOM 0 HB3 TYR A 5 17.192 5.137 -0.704 1.00 0.00 H new ATOM 0 HD1 TYR A 5 20.229 3.840 1.155 1.00 0.00 H new ATOM 0 HD2 TYR A 5 18.629 6.607 -1.700 1.00 0.00 H new ATOM 0 HE1 TYR A 5 22.495 4.742 0.756 1.00 0.00 H new ATOM 0 HE2 TYR A 5 20.900 7.453 -2.151 1.00 0.00 H new ATOM 0 HH TYR A 5 23.032 7.335 -1.688 1.00 0.00 H new ATOM 66 N LYS A 6 18.033 6.317 3.192 1.00 0.00 N ATOM 67 CA LYS A 6 17.961 7.565 4.028 1.00 0.00 C ATOM 68 C LYS A 6 18.788 8.827 3.552 1.00 0.00 C ATOM 69 O LYS A 6 19.281 9.624 4.356 1.00 0.00 O ATOM 70 CB LYS A 6 18.284 7.168 5.504 1.00 0.00 C ATOM 71 CG LYS A 6 17.435 6.073 6.201 1.00 0.00 C ATOM 72 CD LYS A 6 15.918 6.356 6.216 1.00 0.00 C ATOM 73 CE LYS A 6 15.085 5.299 6.958 1.00 0.00 C ATOM 74 NZ LYS A 6 15.187 5.489 8.418 1.00 0.00 N ATOM 0 H LYS A 6 18.639 5.595 3.581 1.00 0.00 H new ATOM 0 HA LYS A 6 16.944 7.940 3.913 1.00 0.00 H new ATOM 0 HB2 LYS A 6 19.324 6.845 5.536 1.00 0.00 H new ATOM 0 HB3 LYS A 6 18.213 8.072 6.109 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.610 5.121 5.700 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.782 5.961 7.228 1.00 0.00 H new ATOM 0 HD2 LYS A 6 15.746 7.328 6.679 1.00 0.00 H new ATOM 0 HD3 LYS A 6 15.563 6.425 5.188 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.042 5.367 6.649 1.00 0.00 H new ATOM 0 HE3 LYS A 6 15.432 4.301 6.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.618 4.766 8.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 16.181 5.401 8.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 14.834 6.434 8.671 1.00 0.00 H new ATOM 87 N LEU A 7 18.883 9.050 2.237 1.00 0.00 N ATOM 88 CA LEU A 7 19.404 10.311 1.629 1.00 0.00 C ATOM 89 C LEU A 7 18.317 11.380 1.239 1.00 0.00 C ATOM 90 O LEU A 7 18.626 12.574 1.179 1.00 0.00 O ATOM 91 CB LEU A 7 20.233 9.839 0.401 1.00 0.00 C ATOM 92 CG LEU A 7 21.033 10.906 -0.387 1.00 0.00 C ATOM 93 CD1 LEU A 7 22.121 11.590 0.453 1.00 0.00 C ATOM 94 CD2 LEU A 7 21.693 10.233 -1.594 1.00 0.00 C ATOM 0 H LEU A 7 18.600 8.359 1.542 1.00 0.00 H new ATOM 0 HA LEU A 7 19.995 10.857 2.364 1.00 0.00 H new ATOM 0 HB2 LEU A 7 20.936 9.080 0.744 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.551 9.351 -0.295 1.00 0.00 H new ATOM 0 HG LEU A 7 20.327 11.679 -0.690 1.00 0.00 H new ATOM 0 HD11 LEU A 7 22.644 12.326 -0.158 1.00 0.00 H new ATOM 0 HD12 LEU A 7 21.662 12.088 1.307 1.00 0.00 H new ATOM 0 HD13 LEU A 7 22.831 10.843 0.807 1.00 0.00 H new ATOM 0 HD21 LEU A 7 22.260 10.973 -2.158 1.00 0.00 H new ATOM 0 HD22 LEU A 7 22.365 9.447 -1.250 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.925 9.799 -2.234 1.00 0.00 H new ATOM 106 N CYS A 8 17.076 10.962 0.937 1.00 0.00 N ATOM 107 CA CYS A 8 16.037 11.778 0.262 1.00 0.00 C ATOM 108 C CYS A 8 15.600 13.161 0.862 1.00 0.00 C ATOM 109 O CYS A 8 15.342 14.074 0.074 1.00 0.00 O ATOM 110 CB CYS A 8 14.847 10.807 0.085 1.00 0.00 C ATOM 111 SG CYS A 8 15.356 9.347 -0.860 1.00 0.00 S ATOM 0 H CYS A 8 16.753 10.021 1.160 1.00 0.00 H new ATOM 0 HA CYS A 8 16.480 12.156 -0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.470 10.502 1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.030 11.313 -0.429 1.00 0.00 H new ATOM 116 N HIS A 9 15.467 13.336 2.190 1.00 0.00 N ATOM 117 CA HIS A 9 14.904 14.591 2.769 1.00 0.00 C ATOM 118 C HIS A 9 15.992 15.717 2.933 1.00 0.00 C ATOM 119 O HIS A 9 17.025 15.426 3.553 1.00 0.00 O ATOM 120 CB HIS A 9 14.121 14.263 4.070 1.00 0.00 C ATOM 121 CG HIS A 9 13.000 15.263 4.354 1.00 0.00 C ATOM 122 ND1 HIS A 9 11.841 15.329 3.587 1.00 0.00 N ATOM 123 CD2 HIS A 9 13.017 16.285 5.317 1.00 0.00 C ATOM 124 CE1 HIS A 9 11.242 16.409 4.182 1.00 0.00 C ATOM 125 NE2 HIS A 9 11.872 17.055 5.209 1.00 0.00 N ATOM 0 H HIS A 9 15.736 12.638 2.884 1.00 0.00 H new ATOM 0 HA HIS A 9 14.188 15.018 2.067 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.697 13.262 3.991 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.813 14.251 4.912 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.807 16.446 6.036 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.275 16.748 3.840 1.00 0.00 H new ATOM 0 HE2 HIS A 9 11.581 17.873 5.744 1.00 0.00 H new