Display
AA Colors
+charged (LYS, ARG, HIS)
-charged (ASP, GLU)
hydrophobic
polar neutral
CYS
GLY
Bond Colors
H-bond
Salt bridge
Elec. attractive
Elec. repulsive
vdW
Surface bond
INITIAL
FINAL
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Energy (Phase 1)
E_morse surface-91.84
ΔE_internal+1243.48
Net+1059.92
all in kJ/mol
Simulation
Steps100,000
ConvergedNo
Residues129
Local beads1368
patch r = 10.0 nm
Bonds (intra / surface)
hydrogen45 / 14
salt bridge7 / 0
electrostatic attractive23 / 22
electrostatic repulsive19 / 2
vdw1598 / 6
initial intra / final surface
Contact Residues (31)
ARG 21 A0.014 nm
ARG 128 A0.021 nm
LYS 116 A0.022 nm
LYS 13 A0.031 nm
CYS 127 A0.034 nm
ARG 14 A0.037 nm
ARG 112 A0.045 nm
ASN 19 A0.045 nm
ARG 125 A0.082 nm
GLN 121 A0.108 nm
LEU 25 A0.149 nm
ASP 18 A0.171 nm
ARG 114 A0.192 nm
TYR 20 A0.196 nm
CYS 115 A0.273 nm
TYR 23 A0.294 nm
ILE 124 A0.303 nm
GLY 16 A0.323 nm
ASN 113 A0.349 nm
GLY 26 A0.381 nm
TRP 111 A0.384 nm
HIS 15 A0.425 nm
SER 24 A0.426 nm
LEU 17 A0.429 nm
GLY 126 A0.432 nm
GLY 22 A0.466 nm
TRP 123 A0.467 nm
VAL 120 A0.495 nm
GLY 117 A0.543 nm
ASN 27 A0.562 nm
TRP 28 A0.572 nm
ΔG_ads
-28.8 kJ/mol
▲
Potential of Mean Force G(ξ)
G(ξ) PMF
ξ_min
Windows
ΔG_ads:
-28.8 kJ/mol
ξ_min:
1.649 nm
WHAM:
converged