Download suppl_material

Supplementary Material to “Sequence composition and environment
effects on residue fluctuations in protein structures” by
A.M. Ruvinsky and I.A. Vakser
Supplementary Table 1. The correlation coefficients between B-factors of Ca
atoms and calculated fluctuations of the residue centers of mass as a function of
the cutoff.
Correlation coefficient
PDB ID
Cutoff, Å
7
10
12
14
16
18
20
22
2a31
0.67
0.64 0.58 0.56 0.54 0.53 0.52 0.51
1e1n
0.59
0.62 0.59 0.55 0.52 0.49 0.46 0.44
1gia
0.35
0.58 0.54 0.49 0.45 0.43 0.41 0.39
1kf3
0.65
0.66 0.62 0.58 0.56 0.54 0.51
1ijb
0.55
0.53 0.49 0.43
1bv1
0.48
0.38
1aly
0.18
0.46 0.53 0.46 0.53 0.54 0.65 0.55
1qoi
0.13
0.47 0.42 0.37 0.33 0.29
1anf
0.59
0.56 0.52 0.48 0.46 0.45 0.44 0.43
1pea
0.52
0.56 0.51
0.47
0.55 0.51 0.47 0.45 0.43 0.42 0.40
Average
correlation
0.3
0.4
0.5
0.38 0.36 0.35
0.26 0.23 0.21 0.19 0.17
0.5
0.43 0.41
0.3
0.4
0.27
0.38
Supplementary Table 2. The standard deviations (SD) and standard errors (SE)
of the average mobility ratios of interface and noninterface surface residues.
Amino
acid
GLY
ALA
SER
PRO
VAL
THR
CYS
ILE
LEU
ASN
ASP
GLN
LYS
GLU
MET
HIS
PHE
ARG
TYR
TRP
Interface residues
SD of the
SE of the
average mobility average
ratios
mobility ratios
1.39
1.25
0.78
0.91
0.48
0.77
0.31
0.42
0.55
0.48
0.77
0.32
0.57
0.77
0.68
0.47
0.28
0.67
0.21
0.33
0.14
0.13
0.08
0.1
0.05
0.08
0.04
0.04
0.05
0.05
0.08
0.03
0.06
0.08
0.08
0.05
0.03
0.07
0.02
0.04
Noninterface surface residues
SD of the
SE of the
average
average
mobility ratios mobility ratios
1.30
1.12
0.51
0.41
0.29
0.42
0.86
0.39
1.08
0.34
0.55
0.39
0.24
0.35
0.58
0.64
0.42
0.44
0.29
0.88
0.13
0.11
0.05
0.04
0.03
0.04
0.11
0.04
0.11
0.03
0.05
0.04
0.02
0.03
0.06
0.06
0.04
0.04
0.03
0.11