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Coordination Sphere | Oxidation State: Fe(III) Spin Multiplicity: 1 |
PATH TO IMAGE1 | PATH TO IMAGE2 1) |
TEST PROTEIN | |
Protein | Rubredoxin |
PDB Code | 1IRO |
Crystallographic Resolution | 1.10 Å |
Organism | Clostridium pasteurianum |
[Dauter, 1996] |
ATOM TYPE | NEW ATOM TYPE | MASS | STRUCTURE |
FE | FE | 55.845 | IMAGE |
SF | S | 32.065 |
BOND | Kl / kcal mol-1 | l / angstrom | REFERENCE |
FE-SF | 80.75 | 2.3170 | [Carvalho, 2013] |
CT-SF | 237.00 | 1.8100 |
Angle | Ktheta / kcal mol-1 | theta / angstrom | REFERENCE |
SF-FE-SF | 33.15 | 109.8650 | [Carvalho, 2013] |
CT-SF-FE | 27.60 | 100.9150 | |
SF-CT-H1 | 50.00 | 109.5000 | |
CT-CT-SF | 50.00 | 108.6000 |
ATOM TYPE | Ri / angstrom | epsiloni / kcal mol-1 | REFERENCE |
FE | 2.6500 | 0.0450 | [Giammona, 1984] |
SF | 2.0000 | 0.2500 |
BOND | l0 crystal | l0 opt | <l>MD ± sigma(l) | <l>MD ± 2sigma(l) |