. 2015 Jun 12;6(9):5246–5254. doi: 10.1039/c4sc03227f

Table 3. Comparison of B-factors given in Å² of amino acid side chains and water molecules in the S1 binding pocket.

	β-Trypsin–BPTI complexes
	Wt	Lys15Abu	Lys15DfeGly	Lys15TfeGly
B-factor (Å ² )
Average B-factor of protein complex	20.7	21.3	19.6	21.2
All water molecules on average	31.0	33.8	31.2	32.0

BPTI Pro13 – Arg17
All atoms	13.0	13.2	12.4	13.4
Main chain	12.0	12.2	11.1	12.3
Side chain	14.0	14.6	13.9	14.6

BPTI P1 residues
All atoms	12.1	11.9	13.2	12.9
Main chain	11.6	11.5	11.0	11.8
Side chain	12.5	12.8	15.5	13.7

Water molecules in S1 pocket
A/A′	—/13.5	21.8/—	17.5/—	18.4/—
B	—	27.7	20.0	20.5
C	—	31.2	22.2	20.7
D/D′	—/15.4	23.0/—	17.8/—	17.9/—
E/E′	—/14.1	20.7/—	19.1/—	19.4/—

Table 3. Comparison of B-factors given in Å2 of amino acid side chains and water molecules in the S1 binding pocket.