PDB Scan report for R1.pdb

Structure contents summary

Chain ID	Type	No. Residues Found	Gaps Detected
A	Protein	90	Yes

Heterogens

None

Biological Unit

No information detected

Proposed segment to chain mapping

Segments rather than chains are used to create CHARMM parameterized structures. PDB Scan suggests the following mapping of residues from the input chains to segments.

Chain	Segname	Type	Resids	Indices
A	A	pro	9-98	1-664

Proposed segment simulation readiness

Each proposed segment has been checked to see if it is ready for simulation through MD (in CHARMM) or SASSIE dihedral MC.

Segname	Single Conformer	CHARMM	MC	MD
A	Y	Y	Y	N

WARNING: Segments A do not start with resid 1, check sequence is correct

Sequence for chain A

Sequence:

	`\|123456789\|123456789\|123456789\|123456789\|123456789`
0	`--------DGDPAKTPVTPDASRPATFVDANGQPVTGNTVPAMSNGQQVG`
50	`TYELDPNTGQVTFKPNKTFVGTPDPVAVQVSDTNGVPHRARYQPTVTK`

Gaps:

None

Heterogens:

None Found

Missing heavy atoms:

No missing heavy atoms detected in recognized residues

Statistics:

Formula	C₄₀₉O₁₃₇N₁₁₇S₁
Molecular weight	8775 Da : 8.78 kDa
Center of mass (x,y,z)	(0.23, -0.79, 0.89) Angstrom
Coordinate range (x,y,z)	Low: (-19.30, -16.13, -11.84), High: (22.73, 14.47, 14.53) Angstrom
Radius of gyration	13.44 Angstrom
Distance between N- & C-terminals	20.53 Angstrom