Prepare Protein

Information
 
Status
Success
 
User
16606
Elapsed Time
00:01:21
Start
09/24/22 10:31:48
Finish
09/24/22 10:33:09
Server Name
DS Version
19.1.0.18287
PP Version
19.1.0.1963
DS Client Version
19.1.0.18287
Server Ports
9944 (9943)
OS Distribution
Windows
OS Version
10.0.22000
Memory Total
23.85 GB
Memory Free
12.28 GB
Summary
Side-Chain Refinement: 3GEN
Forcefield: CHARMm
Number of residues refined: 6
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)
Loop 1: 3 residues missing at 3GEN:A:GLY409, missing loop sequence=TGQ
Details
Alternate Conformations
Deleted alternate conformations from 4 residue(s) A:SER649 A:SER604 A:CYS481 A:SER453
Standardize Names
No names have been changed
Complete Residues
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
Bonding and bond orders
Bonds and bond orders have been checked and corrected if necessary
Terminus modification
1 terminal residue(s) adjusted
Atom ordering
Reordered atoms in 1 residue(s) A:GLU658
Side Chain Refinement
Excluded residues removed (1): A:PHE413
Residues used in the calculation (6): A:LYS433 A:GLN467 A:GLN496 A:THR552 A:VAL555 A:LYS637
Loops added with InsertAminoAcidChain
A:THR410-A:GLN412
Loops minimized
A:THR410-A:GLN412
Parameters
Protocol Settings
 
Input Protein
Build Loops
True
Loop Definition
SEQRES
Loop List
Maximal Loop Length
20
Use Looper
False
Use Looper Maximal Loop Length
12
Use CHARMm Minimization
True
Flexible Stem Residues
0
Protonate
True
Protein Dielectric Constant
10
pH for Protonation
7.4
Ionic Strength
0.145
Energy Cutoff
0.9
Advanced
Forcefield
CHARMm
Keep Ligands
True
Keep Water
None
Disulfide Bridges

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