USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 77 hydrogens (9 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 NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 HIS C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.167) USER MOD Single : A 9 HIS : no HD1:sc= -0.0622 K(o=-0.062,f=-1.3) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 12.247 10.872 6.113 1.00 0.00 N ATOM 2 CA VAL A 1 12.515 10.480 4.701 1.00 0.00 C ATOM 3 C VAL A 1 11.193 10.151 3.926 1.00 0.00 C ATOM 4 O VAL A 1 10.419 9.279 4.340 1.00 0.00 O ATOM 5 CB VAL A 1 13.604 9.351 4.668 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.159 7.961 5.182 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.253 9.167 3.286 1.00 0.00 C ATOM 0 H1 VAL A 1 13.146 11.082 6.592 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.641 11.717 6.130 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.767 10.092 6.605 1.00 0.00 H new ATOM 0 HA VAL A 1 12.932 11.325 4.153 1.00 0.00 H new ATOM 0 HB VAL A 1 14.333 9.740 5.379 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.993 7.263 5.112 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.840 8.042 6.221 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.329 7.597 4.576 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.996 8.371 3.336 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.487 8.903 2.557 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.737 10.096 2.985 1.00 0.00 H new ATOM 18 N CYS A 2 10.982 10.767 2.749 1.00 0.00 N ATOM 19 CA CYS A 2 9.836 10.422 1.856 1.00 0.00 C ATOM 20 C CYS A 2 9.947 9.059 1.081 1.00 0.00 C ATOM 21 O CYS A 2 8.999 8.268 1.097 1.00 0.00 O ATOM 22 CB CYS A 2 9.588 11.654 0.964 1.00 0.00 C ATOM 23 SG CYS A 2 11.011 12.044 -0.075 1.00 0.00 S ATOM 0 H CYS A 2 11.583 11.506 2.385 1.00 0.00 H new ATOM 0 HA CYS A 2 8.960 10.211 2.469 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.718 11.473 0.332 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.353 12.513 1.592 1.00 0.00 H new ATOM 28 N CYS A 3 11.099 8.760 0.458 1.00 0.00 N ATOM 29 CA CYS A 3 11.321 7.491 -0.281 1.00 0.00 C ATOM 30 C CYS A 3 11.564 6.178 0.553 1.00 0.00 C ATOM 31 O CYS A 3 11.237 5.092 0.066 1.00 0.00 O ATOM 32 CB CYS A 3 12.476 7.813 -1.258 1.00 0.00 C ATOM 33 SG CYS A 3 14.056 8.013 -0.397 1.00 0.00 S ATOM 0 H CYS A 3 11.905 9.385 0.448 1.00 0.00 H new ATOM 0 HA CYS A 3 10.390 7.208 -0.771 1.00 0.00 H new ATOM 0 HB2 CYS A 3 12.562 7.013 -1.993 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.244 8.726 -1.806 1.00 0.00 H new ATOM 38 N GLY A 4 12.175 6.247 1.751 1.00 0.00 N ATOM 39 CA GLY A 4 12.778 5.057 2.424 1.00 0.00 C ATOM 40 C GLY A 4 14.319 5.098 2.450 1.00 0.00 C ATOM 41 O GLY A 4 14.916 5.224 3.519 1.00 0.00 O ATOM 0 H GLY A 4 12.270 7.112 2.282 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.404 4.996 3.446 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.452 4.152 1.911 1.00 0.00 H new ATOM 45 N TYR A 5 14.965 5.025 1.276 1.00 0.00 N ATOM 46 CA TYR A 5 16.435 5.214 1.130 1.00 0.00 C ATOM 47 C TYR A 5 16.949 6.596 1.669 1.00 0.00 C ATOM 48 O TYR A 5 16.577 7.668 1.182 1.00 0.00 O ATOM 49 CB TYR A 5 16.803 4.980 -0.363 1.00 0.00 C ATOM 50 CG TYR A 5 18.282 5.151 -0.763 1.00 0.00 C ATOM 51 CD1 TYR A 5 19.337 4.741 0.064 1.00 0.00 C ATOM 52 CD2 TYR A 5 18.574 5.779 -1.976 1.00 0.00 C ATOM 53 CE1 TYR A 5 20.654 5.008 -0.292 1.00 0.00 C ATOM 54 CE2 TYR A 5 19.894 6.006 -2.348 1.00 0.00 C ATOM 55 CZ TYR A 5 20.932 5.630 -1.504 1.00 0.00 C ATOM 56 OH TYR A 5 22.222 5.879 -1.871 1.00 0.00 O ATOM 0 H TYR A 5 14.491 4.833 0.394 1.00 0.00 H new ATOM 0 HA TYR A 5 16.947 4.484 1.757 1.00 0.00 H new ATOM 0 HB2 TYR A 5 16.496 3.969 -0.631 1.00 0.00 H new ATOM 0 HB3 TYR A 5 16.209 5.665 -0.968 1.00 0.00 H new ATOM 0 HD1 TYR A 5 19.125 4.215 0.983 1.00 0.00 H new ATOM 0 HD2 TYR A 5 17.771 6.090 -2.628 1.00 0.00 H new ATOM 0 HE1 TYR A 5 21.460 4.733 0.372 1.00 0.00 H new ATOM 0 HE2 TYR A 5 20.113 6.476 -3.295 1.00 0.00 H new ATOM 0 HH TYR A 5 22.234 6.318 -2.747 1.00 0.00 H new ATOM 66 N LYS A 6 17.836 6.533 2.666 1.00 0.00 N ATOM 67 CA LYS A 6 18.291 7.719 3.459 1.00 0.00 C ATOM 68 C LYS A 6 19.180 8.818 2.747 1.00 0.00 C ATOM 69 O LYS A 6 19.760 9.688 3.404 1.00 0.00 O ATOM 70 CB LYS A 6 18.975 7.147 4.738 1.00 0.00 C ATOM 71 CG LYS A 6 18.163 6.185 5.649 1.00 0.00 C ATOM 72 CD LYS A 6 16.964 6.818 6.383 1.00 0.00 C ATOM 73 CE LYS A 6 16.035 5.731 6.944 1.00 0.00 C ATOM 74 NZ LYS A 6 14.980 6.337 7.777 1.00 0.00 N ATOM 0 H LYS A 6 18.272 5.660 2.961 1.00 0.00 H new ATOM 0 HA LYS A 6 17.400 8.313 3.662 1.00 0.00 H new ATOM 0 HB2 LYS A 6 19.878 6.623 4.424 1.00 0.00 H new ATOM 0 HB3 LYS A 6 19.293 7.992 5.349 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.798 5.358 5.040 1.00 0.00 H new ATOM 0 HG3 LYS A 6 18.838 5.760 6.392 1.00 0.00 H new ATOM 0 HD2 LYS A 6 17.322 7.452 7.194 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.409 7.459 5.698 1.00 0.00 H new ATOM 0 HE2 LYS A 6 15.584 5.171 6.125 1.00 0.00 H new ATOM 0 HE3 LYS A 6 16.612 5.021 7.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.200 5.659 7.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 15.371 6.583 8.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 14.623 7.197 7.314 1.00 0.00 H new ATOM 87 N LEU A 7 19.212 8.841 1.406 1.00 0.00 N ATOM 88 CA LEU A 7 19.729 9.967 0.576 1.00 0.00 C ATOM 89 C LEU A 7 18.684 11.096 0.216 1.00 0.00 C ATOM 90 O LEU A 7 19.081 12.158 -0.276 1.00 0.00 O ATOM 91 CB LEU A 7 20.292 9.268 -0.701 1.00 0.00 C ATOM 92 CG LEU A 7 21.277 10.081 -1.581 1.00 0.00 C ATOM 93 CD1 LEU A 7 22.679 10.130 -0.952 1.00 0.00 C ATOM 94 CD2 LEU A 7 21.364 9.461 -2.984 1.00 0.00 C ATOM 0 H LEU A 7 18.872 8.061 0.843 1.00 0.00 H new ATOM 0 HA LEU A 7 20.474 10.529 1.139 1.00 0.00 H new ATOM 0 HB2 LEU A 7 20.794 8.352 -0.390 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.448 8.973 -1.324 1.00 0.00 H new ATOM 0 HG LEU A 7 20.898 11.100 -1.653 1.00 0.00 H new ATOM 0 HD11 LEU A 7 23.345 10.707 -1.593 1.00 0.00 H new ATOM 0 HD12 LEU A 7 22.621 10.601 0.029 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.066 9.116 -0.845 1.00 0.00 H new ATOM 0 HD21 LEU A 7 22.058 10.039 -3.595 1.00 0.00 H new ATOM 0 HD22 LEU A 7 21.718 8.433 -2.906 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.378 9.471 -3.448 1.00 0.00 H new ATOM 106 N CYS A 8 17.364 10.897 0.412 1.00 0.00 N ATOM 107 CA CYS A 8 16.307 11.825 -0.071 1.00 0.00 C ATOM 108 C CYS A 8 16.194 13.203 0.670 1.00 0.00 C ATOM 109 O CYS A 8 15.951 14.235 0.038 1.00 0.00 O ATOM 110 CB CYS A 8 14.996 11.003 -0.034 1.00 0.00 C ATOM 111 SG CYS A 8 15.113 9.559 -1.124 1.00 0.00 S ATOM 0 H CYS A 8 16.995 10.087 0.911 1.00 0.00 H new ATOM 0 HA CYS A 8 16.562 12.163 -1.075 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.793 10.679 0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.159 11.630 -0.342 1.00 0.00 H new ATOM 116 N HIS A 9 16.357 13.243 2.002 1.00 0.00 N ATOM 117 CA HIS A 9 15.848 14.358 2.850 1.00 0.00 C ATOM 118 C HIS A 9 16.841 15.578 3.008 1.00 0.00 C ATOM 119 O HIS A 9 18.051 15.323 3.067 1.00 0.00 O ATOM 120 CB HIS A 9 15.438 13.692 4.201 1.00 0.00 C ATOM 121 CG HIS A 9 14.134 14.174 4.817 1.00 0.00 C ATOM 122 ND1 HIS A 9 12.932 14.196 4.125 1.00 0.00 N ATOM 123 CD2 HIS A 9 13.925 14.411 6.180 1.00 0.00 C ATOM 124 CE1 HIS A 9 12.086 14.495 5.155 1.00 0.00 C ATOM 125 NE2 HIS A 9 12.584 14.656 6.416 1.00 0.00 N ATOM 0 H HIS A 9 16.840 12.515 2.528 1.00 0.00 H new ATOM 0 HA HIS A 9 14.997 14.843 2.373 1.00 0.00 H new ATOM 0 HB2 HIS A 9 15.366 12.616 4.045 1.00 0.00 H new ATOM 0 HB3 HIS A 9 16.239 13.857 4.922 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.696 14.404 6.936 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.027 14.604 4.973 1.00 0.00 H new ATOM 0 HE2 HIS A 9 12.104 14.890 7.285 1.00 0.00 H new HETATM 133 N HYP A 10 16.440 16.888 3.076 1.00 0.00 N HETATM 134 CA HYP A 10 15.022 17.351 3.066 1.00 0.00 C HETATM 135 C HYP A 10 14.254 17.203 1.707 1.00 0.00 C HETATM 136 O HYP A 10 14.780 17.454 0.617 1.00 0.00 O HETATM 137 CB HYP A 10 15.141 18.815 3.540 1.00 0.00 C HETATM 138 CG HYP A 10 16.571 19.270 3.275 1.00 0.00 C HETATM 139 CD HYP A 10 17.395 17.984 3.352 1.00 0.00 C HETATM 140 OD1 HYP A 10 16.961 20.205 4.281 1.00 0.00 O HETATM 0 HD23 HYP A 10 17.852 17.869 4.335 1.00 0.00 H new HETATM 0 HD22 HYP A 10 18.205 17.992 2.623 1.00 0.00 H new HETATM 0 HG HYP A 10 16.702 19.771 2.316 1.00 0.00 H new HETATM 0 HD1 HYP A 10 17.881 20.499 4.115 1.00 0.00 H new HETATM 0 HB3 HYP A 10 14.432 19.449 3.007 1.00 0.00 H new HETATM 0 HB2 HYP A 10 14.904 18.894 4.601 1.00 0.00 H new HETATM 0 HA HYP A 10 14.401 16.723 3.705 1.00 0.00 H new ATOM 148 N CYS A 11 13.001 16.744 1.798 1.00 0.00 N ATOM 149 CA CYS A 11 12.226 16.269 0.624 1.00 0.00 C ATOM 150 C CYS A 11 11.024 17.203 0.298 1.00 0.00 C ATOM 151 O CYS A 11 10.122 17.461 1.098 1.00 0.00 O ATOM 152 CB CYS A 11 11.817 14.824 0.963 1.00 0.00 C ATOM 153 SG CYS A 11 11.039 14.012 -0.440 1.00 0.00 S ATOM 0 H CYS A 11 12.489 16.687 2.678 1.00 0.00 H new ATOM 0 HA CYS A 11 12.816 16.290 -0.292 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.697 14.258 1.270 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.130 14.828 1.809 1.00 0.00 H new HETATM 158 N NH2 A 12 11.062 17.720 -0.971 1.00 0.00 N TER 161 NH2 A 12