Important Sequence - Structure - Function Parameters

Conservation
Relative Entropy HSSP	4.0
Relative Entropy(100) HSSP	0.0
Evolutionary Pressure HSSP	-1.0
Reliability HSSP	0.46
Relative Entropy SH2QS	2.0
Relative Entropy(100) SH2QS	4.0
Evolutionary Pressure SH2QS	-1.0
Reliability SH2QS	1.0
% Diff Relative Entropy HSSP/SH2QS	2.0
% Diff Relative Entropy(100) HSSP/SH2QS	4.0
% Diff Evolutionary Pressure HSSP/SH2QS	-1.0
% Diff Reliability HSSP/SH2QS	0.539

Contacts
IFR Contact Energy [kcal/mol]	31.2
Internal Contact Energy [kcal/mol]	46.3

Relevant Sites
Accessible Surface Area in Isolation [Å²]	66.46
Accessible Surface Area in Complex [Å²]	27.2
Prosite Accession Number	PS00134

Structural
Secondary Structure PDB	Coil
Secondary Structure DSSP	Helix
Secondary Structure Stride	Helix
Teperature Factor CA	9.31
Teperature Factor LHA	5.36
Teperature Factor AVRG	6.82
Dihedral Angle: Psi	-16.88
Dihedral Angle: Phi	-65.269

Physical Chemical
Electrostatic Potential @ CA [kT/e]	31.91
Electrostatic Potential @ LHA [kT/e]	-76.04
Electrostatic Potential @ Surface [kT/e]	-2.54
Electrostatic Potential: Atom Average [kT/e]	4.51
Hydrophobicity Kyte-Doolittle	-3.2
Hydrophobicity Kyte-Doolittle (Complex)	-0.26
Hydrophobicity Kyte-Doolittle (Isolation)	-0.64
Hydrophobicity Radzicka	-4.66
Hydrophobicity Radzicka (Complex)	-0.38
Hydrophobicity Radzicka (Isolation)	-0.93
Hot Spot Area [Å²]	-

Geometric
Curvature - in Complex	-999.99
Curvature - Isolation	-999.99
Distance from Center of Gravity [Å]	12.3
Distance from N-term [Å]	26.14
Distance from C-term [Å]	22.06
Pocket Volume [Å³]	29: 0.01

Density
Internal - CA			radius [Å]
			3	4	5	6	7
			1.19	0.96	0.8	0.51	0.42
Internal - LHA			radius [Å]
			3	4	5	6	7
			1.42	0.9	1.32	1.21	0.92
IFR - CA			radius [Å]
			3	4	5	6	7
			1.19	0.96	0.8	0.62	0.49
IFR - LHA			radius [Å]
			3	4	5	6	7
			0.71	0.66	1.0	0.9	0.68
Sliding Window - CA			radius [Å]
			3	4	5	6	7
	sw	3	1.096	0.92	0.763	0.609	0.493
		5	1.034	0.802	0.69	0.596	0.505
		7	1.044	0.771	0.67	0.595	0.499
		9	1.091	0.777	0.655	0.597	0.494
Sliding Window - LHA			radius [Å]
			3	4	5	6	7
	sw	3	1.14	0.88	1.253	1.153	0.933
		5	0.959	0.794	1.014	1.132	0.924
		7	0.811	0.712	0.972	1.082	0.905
		9	0.742	0.668	0.863	0.981	0.825

Sponge
Internal - CA			radius [Å]
			3	4	5	6	7
			0.88	0.8	0.7	0.5	0.42
Internal - LHA			radius [Å]
			3	4	5	6	7
			0.9	0.74	0.67	0.65	0.64
IFR - CA			radius [Å]
			3	4	5	6	7
			0.88	0.8	0.7	0.59	0.49
IFR - LHA			radius [Å]
			3	4	5	6	7
			0.82	0.79	0.79	0.74	0.64
Sliding Window - CA			radius [Å]
			3	4	5	6	7
	sw	3	0.886	0.766	0.673	0.56	0.483
		5	0.85	0.71	0.627	0.546	0.487
		7	0.827	0.711	0.635	0.567	0.5
		9	0.831	0.721	0.637	0.572	0.503
Sliding Window - LHA			radius [Å]
			3	4	5	6	7
	sw	3	0.8	0.73	0.72	0.736	0.71
		5	0.776	0.69	0.669	0.678	0.688
		7	0.738	0.678	0.664	0.688	0.701
		9	0.708	0.646	0.627	0.657	0.656

Entropy Density
Internal - CA			radius [Å]
			3	4	5	6	7
			0.04	0.1	0.05	0.12	0.08
Internal - LHA			radius [Å]
			3	4	5	6	7
			0.11	0.04	0.05	0.05	0.06
IFR - CA			radius [Å]
			3	4	5	6	7
			0.04	0.04	0.02	0.1	0.06
IFR - LHA			radius [Å]
			3	4	5	6	7
			0.11	0.04	0.11	0.09	0.06
Sliding Window - CA			radius [Å]
			3	4	5	6	7
	sw	3	0.076	0.176	0.14	0.213	0.149
		5	0.194	0.268	0.178	0.2	0.154
		7	0.277	0.355	0.214	0.207	0.177
		9	0.328	0.418	0.244	0.241	0.211
Sliding Window - LHA			radius [Å]
			3	4	5	6	7
	sw	3	0.109	0.046	0.046	0.14	0.116
		5	0.076	0.036	0.036	0.102	0.092
		7	0.192	0.148	0.14	0.167	0.154
		9	0.263	0.203	0.157	0.191	0.183

Parameters of the Whole Chain

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1cho.pdb: E
Total Volume [Å³]	42203.62
Total Surface Area [Å²]	9960.45
Ratio of Volume to Surface [Å]	4.237
Total Surface Area occupied by Hot Spots [Å²]	611.989
Total Surface of Hot Spots to Total Surface of Protein	0.05
Total Pocket Surface Area [Å²]	313.92
Total Pocket Volume[Å³]	97.1
Total Cavity Volume [Å³]	234.299

Accessibility Acording to Residues Properties
Acc in Complex Hydrophobic to Total Acc in Complex	0.234
Acc in Complex Polar to Total Acc in Complex	0.456
Acc in Complex Charged Negatively to Total Acc in Complex	0.083
Acc in Complex Charged Positively to Total Acc in Complex	0.213
Acc in Complex Cystein to Total Acc in Complex	0.012
Acc in Isolation Hydrophobic to Total Acc in Isolation	0.249
Acc in Isolation Polar to Total Acc in Isolation	0.449
Acc in Isolation Charged Negatively to Total Acc in Isolation	0.079
Acc in Isolation Charged Positively to Total Acc in Isolation	0.207
Acc in Isolation Cystein to Total Acc in Isolation	0.014

Table of Contacts (E, E)
Number of H-Bonds	126
Number of Charged Attractive	14
Number of Charged Repulsive	7
Number of Hydrophobic Interactions	181
Number of Aromatic Stacking	5
Number of Cystein Bridges	5

Table of Contacts (E, I)
Number of H-Bonds	5
Number of Charged Attractive	8
Number of Charged Repulsive	7
Number of Hydrophobic Interactions	9
Number of Aromatic Stacking	2