Dipole moment for 1rhm: CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A NI ALDEHYDE INHIBITOR

show whole-molecule	ChainID = A	Spherical		CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A NI ALDEHYDE INHIBITOR
	No.Atoms	No.Res.	R_M	Pos.Res.	Neg.Res.	Charge	Dipole	Quadrapole	Crg./Nat.	Dip./Nat.
Value	1113.	140.	180.93	22.	20.	1.	727.	5656.	0.0009	0.6529
No.Dev.Units	-0.56	-0.57	-0.54	-0.16	-0.40	0.56	0.44	0.96	0.40	1.00

Dipole vector (in atomic units): -22.03 -142.92 -44.50

Mass Moments vector: 356.82 316.73 258.80

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show whole-molecule	ChainID = B	Spherical		CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A NI ALDEHYDE INHIBITOR
	No.Atoms	No.Res.	R_M	Pos.Res.	Neg.Res.	Charge	Dipole	Quadrapole	Crg./Nat.	Dip./Nat.
Value	757.	91.	143.21	10.	9.	2.	64.	397.	0.0026	0.0843
No.Dev.Units	-0.86	-0.90	-0.79	-0.88	-0.96	0.69	-1.15	-0.62	0.71	-1.01

Dipole vector (in atomic units): 2.84 -5.87 -11.57

Mass Moments vector: 289.31 236.30 212.24

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show whole-molecule	ChainID = C	Elongated		CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A NI ALDEHYDE INHIBITOR
	No.Atoms	No.Res.	R_M	Pos.Res.	Neg.Res.	Charge	Dipole	Quadrapole	Crg./Nat.	Dip./Nat.
Value	1113.	140.	181.16	22.	20.	1.	671.	5669.	0.0009	0.6031
No.Dev.Units	-0.56	-0.57	-0.54	-0.16	-0.40	0.56	0.31	0.96	0.40	0.83

Dipole vector (in atomic units): 31.53 134.82 18.93

Mass Moments vector: 254.50 318.41 359.44

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show whole-molecule	ChainID = D	Spherical		CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A NI ALDEHYDE INHIBITOR
	No.Atoms	No.Res.	R_M	Pos.Res.	Neg.Res.	Charge	Dipole	Quadrapole	Crg./Nat.	Dip./Nat.
Value	757.	91.	143.64	10.	9.	2.	43.	625.	0.0026	0.0574
No.Dev.Units	-0.86	-0.90	-0.78	-0.88	-0.96	0.69	-1.19	-0.55	0.71	-1.10

Dipole vector (in atomic units): 3.90 4.18 -7.02

Mass Moments vector: 214.39 235.15 290.58

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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