Dipole moment for 2c1e: CRYSTAL STRUCTURES OF CASPASE-3 IN COMPLEX WITH AZA-PEP ACCEPTOR INHIBITORS.

show whole-molecule	ChainID = A	Spherical		CRYSTAL STRUCTURES OF CASPASE-3 IN COMPLEX WITH AZA-PEP ACCEPTOR INHIBITORS.
	No.Atoms	No.Res.	R_M	Pos.Res.	Neg.Res.	Charge	Dipole	Quadrapole	Crg./Nat.	Dip./Nat.
Value	1153.	147.	194.88	22.	22.	2.	602.	4725.	0.0017	0.5223
No.Dev.Units	-0.52	-0.52	-0.44	-0.16	-0.30	0.69	0.14	0.68	0.55	0.54

Dipole vector (in atomic units): -121.32 -11.12 29.59

Mass Moments vector: 333.43 369.18 307.16

Open a larger Jmol window.

show whole-molecule	ChainID = B	Elongated		CRYSTAL STRUCTURES OF CASPASE-3 IN COMPLEX WITH AZA-PEP ACCEPTOR INHIBITORS.
	No.Atoms	No.Res.	R_M	Pos.Res.	Neg.Res.	Charge	Dipole	Quadrapole	Crg./Nat.	Dip./Nat.
Value	843.	103.	179.11	11.	12.	-1.	475.	244.	-0.0012	0.5631
No.Dev.Units	-0.79	-0.82	-0.55	-0.82	-0.81	0.30	-0.16	-0.66	0.04	0.69

Dipole vector (in atomic units): 50.18 12.97 -84.15

Mass Moments vector: 280.68 251.87 382.74

Open a larger Jmol window.

show whole-molecule	ChainID = C	Spherical		CRYSTAL STRUCTURES OF CASPASE-3 IN COMPLEX WITH AZA-PEP ACCEPTOR INHIBITORS.
	No.Atoms	No.Res.	R_M	Pos.Res.	Neg.Res.	Charge	Dipole	Quadrapole	Crg./Nat.	Dip./Nat.
Value	24.	3.	6.58	0.	1.	-2.	27.	15.	-0.0833	1.1179
No.Dev.Units	-1.48	-1.49	-1.69	-1.47	-1.36	0.16	-1.23	-0.73	-14.37	2.65

Dipole vector (in atomic units): 5.24 -1.15 -1.58

Mass Moments vector: 10.85 10.85 12.43

Open a larger Jmol window.

Press here for list of table captions and database averages.

This page uses Jmol

Graphic Dipole© by Clifford Felder, Joel Sussman and Jaime Prilusky, 2006,2009,2011,2014,2018,2021
Bioinformatics and Biological Computing
Weizmann Institute of Science