Dipole moment for 1rhq: CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A BROMOMETHOXYPHENYL INHIBITOR

show whole-molecule	ChainID = A	Spherical		CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A BROMOMETHOXYPHENYL INHIBITOR
	No.Atoms	No.Res.	R_M	Pos.Res.	Neg.Res.	Charge	Dipole	Quadrapole	Crg./Nat.	Dip./Nat.
Value	1113.	140.	180.53	22.	20.	1.	720.	3726.	0.0009	0.6470
No.Dev.Units	-0.56	-0.57	-0.54	-0.16	-0.40	0.56	0.42	0.38	0.40	0.98

Dipole vector (in atomic units): 90.91 -37.13 -113.30

Mass Moments vector: 375.73 278.58 272.99

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show whole-molecule	ChainID = B	Elongated		CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A BROMOMETHOXYPHENYL INHIBITOR
	No.Atoms	No.Res.	R_M	Pos.Res.	Neg.Res.	Charge	Dipole	Quadrapole	Crg./Nat.	Dip./Nat.
Value	757.	91.	143.46	10.	9.	2.	63.	2066.	0.0026	0.0837
No.Dev.Units	-0.86	-0.90	-0.79	-0.88	-0.96	0.69	-1.15	-0.12	0.71	-1.01

Dipole vector (in atomic units): -11.17 -5.61 -4.22

Mass Moments vector: 290.63 262.46 178.55

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show whole-molecule	ChainID = D	Spherical		CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A BROMOMETHOXYPHENYL INHIBITOR
	No.Atoms	No.Res.	R_M	Pos.Res.	Neg.Res.	Charge	Dipole	Quadrapole	Crg./Nat.	Dip./Nat.
Value	1113.	140.	180.53	22.	20.	1.	720.	3228.	0.0009	0.6470
No.Dev.Units	-0.56	-0.57	-0.54	-0.16	-0.40	0.56	0.42	0.23	0.40	0.98

Dipole vector (in atomic units): -89.33 37.05 114.58

Mass Moments vector: 276.82 277.49 373.74

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show whole-molecule	ChainID = E	Elongated		CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A BROMOMETHOXYPHENYL INHIBITOR
	No.Atoms	No.Res.	R_M	Pos.Res.	Neg.Res.	Charge	Dipole	Quadrapole	Crg./Nat.	Dip./Nat.
Value	757.	91.	143.46	10.	9.	2.	63.	1938.	0.0026	0.0837
No.Dev.Units	-0.86	-0.90	-0.79	-0.88	-0.96	0.69	-1.15	-0.16	0.71	-1.01

Dipole vector (in atomic units): -6.61 5.72 -9.88

Mass Moments vector: 177.43 261.72 291.98

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