Prepare Protein
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Information
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Summary
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Side-Chain Refinement: 3GEN
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Forcefield: CHARMm
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Number of residues refined: 6
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1 missing segments found from SEQRES data:
(Missing segments containing non-standard residues or more than 20 residues, and missing residues at N and C termini are ignored)
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Loop 1: 3 residues missing at 3GEN:A:GLY409, missing loop sequence=TGQ
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Details
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Alternate Conformations
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Deleted alternate conformations from 4 residue(s)
A:SER649
A:SER604
A:CYS481
A:SER453
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Standardize Names
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No names have been changed
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Complete Residues
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Incomplete side-chains handled for 7 residue(s)
Side-chain completed for residue A:PHE413
Side-chain completed for residue A:LYS433
Side-chain completed for residue A:GLN467
Side-chain completed for residue A:GLN496
Side-chain completed for residue A:THR552
Side-chain completed for residue A:VAL555
Side-chain completed for residue A:LYS637
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Bonding and bond orders
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Bonds and bond orders have been checked and corrected if necessary
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Terminus modification
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1 terminal residue(s) adjusted
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Atom ordering
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Reordered atoms in 1 residue(s)
A:GLU658
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Side Chain Refinement
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Excluded residues removed (1): A:PHE413
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Residues used in the calculation (6): A:LYS433 A:GLN467 A:GLN496 A:THR552 A:VAL555 A:LYS637
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Loops added with InsertAminoAcidChain
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A:THR410-A:GLN412
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Loops minimized
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A:THR410-A:GLN412
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Results
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Parameters
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Loop Definition
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SEQRES
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Loop List
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Maximal Loop Length
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20
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Use Looper
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False
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Use Looper Maximal Loop Length
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12
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Use CHARMm Minimization
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True
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Flexible Stem Residues
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0
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Protein Dielectric Constant
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10
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pH for Protonation
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7.4
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Ionic Strength
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0.145
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Energy Cutoff
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0.9
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Forcefield
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CHARMm
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Keep Ligands
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True
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Keep Water
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None
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Disulfide Bridges
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