14 lines
601 B
Plaintext
14 lines
601 B
Plaintext
[+] Reading structure file: /Users/joao/software/binding_affinity/examples/3BZD.pdb
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[+] Parsed structure file 3BZD (2 chains, 343 residues)
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[+] No. of intermolecular contacts: 51
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[+] No. of charged-charged contacts: 4
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[+] No. of charged-polar contacts: 7
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[+] No. of charged-apolar contacts: 6
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[+] No. of polar-polar contacts: 7
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[+] No. of apolar-polar contacts: 15
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[+] No. of apolar-apolar contacts: 12
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[+] Percentage of apolar NIS residues: 29.48
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[+] Percentage of charged NIS residues: 29.48
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[++] Predicted binding affinity (kcal.mol-1): -9.373
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[++] Predicted dissociation constant (M): 1.333e-07
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