FMO DATABASE

FMODB ID: VQ8L1

Calculation Name: 2PSO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PSO

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y3M8

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2200270.454368
FMO2-HF: Nuclear repulsion	2121338.119613
FMO2-HF: Total energy	-78932.334755
FMO2-MP2: Total energy	-79161.650877

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:908:THR)

Summations of interaction energy for fragment #1(A:908:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.655	2.54	-0.011	-1.487	-1.697	0.004

Interaction energy analysis for fragmet #1(A:908:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.018

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	910	LEU	0	0.031	-0.003	3.525	-0.907	2.227	-0.010	-1.483	-1.641	0.004
4	A	911	ASN	0	0.005	0.018	4.756	-0.999	-0.938	-0.001	-0.004	-0.056	0.000
5	A	912	HIS	0	0.030	0.009	6.961	0.275	0.275	0.000	0.000	0.000	0.000
6	A	913	LEU	0	0.066	0.032	9.422	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	914	ILE	0	0.029	0.021	12.107	0.072	0.072	0.000	0.000	0.000	0.000
8	A	915	GLN	0	0.001	-0.003	12.471	0.014	0.014	0.000	0.000	0.000	0.000
9	A	916	GLY	0	0.042	0.018	13.562	0.028	0.028	0.000	0.000	0.000	0.000
10	A	917	LEU	0	0.040	0.010	15.110	0.047	0.047	0.000	0.000	0.000	0.000
11	A	918	GLN	0	-0.029	-0.017	17.317	0.047	0.047	0.000	0.000	0.000	0.000
12	A	919	LYS	1	0.834	0.902	17.821	0.314	0.314	0.000	0.000	0.000	0.000
13	A	920	GLU	-1	-0.792	-0.872	19.515	-0.273	-0.273	0.000	0.000	0.000	0.000
14	A	921	ALA	0	-0.004	-0.009	21.206	0.025	0.025	0.000	0.000	0.000	0.000
15	A	922	LYS	1	0.919	0.952	20.218	0.269	0.269	0.000	0.000	0.000	0.000
16	A	923	GLU	-1	-0.784	-0.865	23.186	-0.202	-0.202	0.000	0.000	0.000	0.000
17	A	924	LYS	1	0.850	0.921	23.654	0.241	0.241	0.000	0.000	0.000	0.000
18	A	925	PHE	0	0.014	0.020	27.654	0.014	0.014	0.000	0.000	0.000	0.000
19	A	926	LYS	1	0.951	0.966	29.614	0.143	0.143	0.000	0.000	0.000	0.000
20	A	927	GLY	0	-0.012	0.005	32.240	0.008	0.008	0.000	0.000	0.000	0.000
21	A	928	TRP	0	-0.016	-0.017	32.027	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	929	VAL	0	0.006	0.001	26.333	0.001	0.001	0.000	0.000	0.000	0.000
23	A	930	THR	0	0.009	0.007	29.796	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	931	CYS	0	-0.054	-0.023	28.147	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	932	SER	0	0.016	0.019	27.803	0.009	0.009	0.000	0.000	0.000	0.000
26	A	933	SER	0	-0.006	-0.045	29.619	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	934	THR	0	0.031	0.023	31.906	0.002	0.002	0.000	0.000	0.000	0.000
28	A	935	ASP	-1	-0.865	-0.919	34.418	-0.050	-0.050	0.000	0.000	0.000	0.000
29	A	936	ASN	0	-0.003	0.005	37.879	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	937	THR	0	0.060	0.058	36.473	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	938	ASP	-1	-0.815	-0.889	36.081	-0.068	-0.068	0.000	0.000	0.000	0.000
32	A	939	LEU	0	-0.018	0.003	30.932	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	940	ALA	0	-0.051	-0.041	31.595	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	941	PHE	0	-0.001	-0.001	25.212	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	942	LYS	1	0.945	0.976	31.065	0.107	0.107	0.000	0.000	0.000	0.000
36	A	943	LYS	1	0.822	0.912	25.552	0.185	0.185	0.000	0.000	0.000	0.000
37	A	944	VAL	0	0.038	0.007	30.384	0.003	0.003	0.000	0.000	0.000	0.000
38	A	945	GLY	0	-0.039	-0.012	31.357	0.003	0.003	0.000	0.000	0.000	0.000
39	A	946	ASP	-1	-0.795	-0.895	32.375	-0.110	-0.110	0.000	0.000	0.000	0.000
40	A	947	GLY	0	0.059	0.046	31.485	0.003	0.003	0.000	0.000	0.000	0.000
41	A	948	ASN	0	-0.017	-0.013	31.633	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	949	PRO	0	-0.008	-0.003	27.017	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	950	LEU	0	-0.025	0.009	28.490	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	951	LYS	1	0.828	0.910	24.286	0.190	0.190	0.000	0.000	0.000	0.000
45	A	952	LEU	0	0.011	0.016	31.068	0.006	0.006	0.000	0.000	0.000	0.000
46	A	953	TRP	0	0.001	-0.018	27.958	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	954	LYS	1	0.953	0.973	34.556	0.090	0.090	0.000	0.000	0.000	0.000
48	A	955	ALA	0	-0.030	0.004	36.115	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	956	SER	0	-0.033	-0.030	37.955	0.001	0.001	0.000	0.000	0.000	0.000
50	A	957	VAL	0	0.047	0.022	40.357	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	958	GLU	-1	-0.910	-0.935	43.094	-0.041	-0.041	0.000	0.000	0.000	0.000
52	A	959	VAL	0	-0.007	-0.029	46.391	0.001	0.001	0.000	0.000	0.000	0.000
53	A	960	GLU	-1	-0.792	-0.877	48.962	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	961	ALA	0	0.043	0.020	52.318	0.002	0.002	0.000	0.000	0.000	0.000
55	A	962	PRO	0	0.016	0.034	53.595	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	963	PRO	0	0.047	0.014	53.403	0.000	0.000	0.000	0.000	0.000	0.000
57	A	964	SER	0	0.043	0.004	54.272	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	965	VAL	0	0.001	0.010	55.858	0.000	0.000	0.000	0.000	0.000	0.000
59	A	966	VAL	0	0.046	0.024	49.713	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	967	LEU	0	-0.012	-0.005	51.667	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	968	ASN	0	0.026	0.016	53.167	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	969	ARG	1	0.820	0.902	50.546	0.036	0.036	0.000	0.000	0.000	0.000
63	A	970	VAL	0	-0.016	-0.008	47.785	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	971	LEU	0	-0.083	-0.037	50.350	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	972	ARG	1	0.800	0.844	52.874	0.038	0.038	0.000	0.000	0.000	0.000
66	A	973	GLU	-1	-0.832	-0.891	53.375	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	974	ARG	1	0.826	0.906	42.951	0.055	0.055	0.000	0.000	0.000	0.000
68	A	975	HIS	0	0.003	0.003	49.121	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	976	LEU	0	-0.014	-0.011	50.956	0.001	0.001	0.000	0.000	0.000	0.000
70	A	977	TRP	0	-0.113	-0.065	44.266	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	978	ASP	-1	-0.760	-0.871	43.534	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	979	GLU	-1	-0.842	-0.906	43.754	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	980	ASP	-1	-0.887	-0.934	41.010	-0.054	-0.054	0.000	0.000	0.000	0.000
74	A	981	PHE	0	-0.083	-0.055	44.738	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	982	VAL	0	0.020	0.013	46.982	0.002	0.002	0.000	0.000	0.000	0.000
76	A	983	GLN	0	0.005	0.003	49.460	0.001	0.001	0.000	0.000	0.000	0.000
77	A	984	TRP	0	0.002	0.000	51.032	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	985	LYS	1	0.897	0.969	53.127	0.038	0.038	0.000	0.000	0.000	0.000
79	A	986	VAL	0	-0.021	-0.012	54.781	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	987	VAL	0	-0.055	-0.048	54.088	0.001	0.001	0.000	0.000	0.000	0.000
81	A	988	GLU	-1	-0.806	-0.891	57.301	-0.037	-0.037	0.000	0.000	0.000	0.000
82	A	989	THR	0	-0.062	-0.036	58.290	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	990	LEU	0	-0.009	0.006	56.488	0.001	0.001	0.000	0.000	0.000	0.000
84	A	991	ASP	-1	-0.804	-0.890	60.035	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	992	ARG	1	0.919	0.975	61.236	0.034	0.034	0.000	0.000	0.000	0.000
86	A	993	GLN	0	-0.047	-0.041	58.185	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	994	THR	0	0.007	-0.013	56.116	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	995	GLU	-1	-0.755	-0.839	55.025	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	996	ILE	0	0.056	0.040	52.692	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	997	TYR	0	-0.041	-0.014	50.435	0.002	0.002	0.000	0.000	0.000	0.000
91	A	998	GLN	0	0.033	0.002	50.142	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	999	TYR	0	-0.004	-0.011	43.946	0.002	0.002	0.000	0.000	0.000	0.000
93	A	1000	VAL	0	0.020	0.026	45.442	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	1001	LEU	0	-0.050	-0.014	41.335	0.001	0.001	0.000	0.000	0.000	0.000
95	A	1002	ASN	0	0.055	0.018	42.654	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	1003	SER	0	-0.039	-0.036	37.638	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	1004	MET	0	-0.006	0.008	35.723	0.002	0.002	0.000	0.000	0.000	0.000
98	A	1005	ALA	0	0.017	0.013	34.109	0.003	0.003	0.000	0.000	0.000	0.000
99	A	1006	PRO	0	0.035	0.019	35.910	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1007	HIS	0	-0.035	-0.015	31.969	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	1008	PRO	0	0.036	0.028	36.807	0.004	0.004	0.000	0.000	0.000	0.000
102	A	1009	SER	0	-0.004	0.006	39.199	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	1010	ARG	1	0.811	0.906	37.396	0.064	0.064	0.000	0.000	0.000	0.000
104	A	1011	ASP	-1	-0.770	-0.886	41.041	-0.051	-0.051	0.000	0.000	0.000	0.000
105	A	1012	PHE	0	-0.058	-0.047	40.446	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	1013	VAL	0	0.050	0.016	45.783	0.003	0.003	0.000	0.000	0.000	0.000
107	A	1014	VAL	0	-0.052	-0.021	46.236	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	1015	LEU	0	0.067	0.062	48.916	0.003	0.003	0.000	0.000	0.000	0.000
109	A	1016	ARG	1	0.827	0.890	49.917	0.043	0.043	0.000	0.000	0.000	0.000
110	A	1017	THR	0	0.002	0.002	51.621	0.002	0.002	0.000	0.000	0.000	0.000
111	A	1018	TRP	0	0.002	-0.004	52.417	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	1019	LYS	1	0.843	0.911	54.408	0.043	0.043	0.000	0.000	0.000	0.000
113	A	1020	THR	0	0.044	-0.008	55.258	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	1021	ASP	-1	-0.926	-0.949	57.760	-0.036	-0.036	0.000	0.000	0.000	0.000
115	A	1022	LEU	0	0.008	0.016	53.126	0.000	0.000	0.000	0.000	0.000	0.000
116	A	1023	PRO	0	0.022	0.000	55.275	0.001	0.001	0.000	0.000	0.000	0.000
117	A	1024	LYS	1	0.867	0.920	51.408	0.045	0.045	0.000	0.000	0.000	0.000
118	A	1025	GLY	0	0.055	0.023	55.362	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	1026	MET	0	-0.030	0.002	49.306	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	1027	CYS	0	-0.043	-0.004	52.577	0.002	0.002	0.000	0.000	0.000	0.000
121	A	1028	THR	0	-0.006	-0.011	49.706	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	1029	LEU	0	-0.008	0.005	49.043	0.002	0.002	0.000	0.000	0.000	0.000
123	A	1030	VAL	0	-0.023	-0.008	47.554	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	1031	SER	0	-0.019	-0.025	45.995	0.003	0.003	0.000	0.000	0.000	0.000
125	A	1032	LEU	0	0.020	0.027	44.940	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	1033	SER	0	-0.008	0.000	43.869	0.002	0.002	0.000	0.000	0.000	0.000
127	A	1034	VAL	0	-0.023	-0.010	45.861	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	1035	GLU	-1	-0.981	-0.990	47.296	-0.057	-0.057	0.000	0.000	0.000	0.000
129	A	1036	HIS	0	0.018	-0.024	50.316	0.000	0.000	0.000	0.000	0.000	0.000
130	A	1037	GLU	-1	-0.893	-0.941	53.783	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	1038	GLU	-1	-0.924	-0.958	56.164	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	1039	ALA	0	-0.053	-0.017	51.955	0.001	0.001	0.000	0.000	0.000	0.000
133	A	1040	GLN	0	0.030	0.005	51.435	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	1041	LEU	0	-0.043	-0.039	44.974	0.000	0.000	0.000	0.000	0.000	0.000
135	A	1042	LEU	0	-0.024	0.012	48.974	0.001	0.001	0.000	0.000	0.000	0.000
136	A	1043	GLY	0	0.017	0.001	46.718	0.002	0.002	0.000	0.000	0.000	0.000
137	A	1044	GLY	0	-0.051	-0.007	42.548	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1045	VAL	0	-0.011	-0.016	37.980	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	1046	ARG	1	0.883	0.942	41.238	0.052	0.052	0.000	0.000	0.000	0.000
140	A	1047	ALA	0	-0.018	-0.004	39.510	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	1048	VAL	0	0.020	-0.007	39.263	0.002	0.002	0.000	0.000	0.000	0.000
142	A	1049	VAL	0	-0.024	-0.017	39.463	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	1050	MET	0	-0.040	-0.005	36.449	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1051	ASP	-1	-0.828	-0.904	39.547	-0.084	-0.084	0.000	0.000	0.000	0.000
145	A	1052	SER	0	-0.012	-0.022	40.636	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	1053	GLN	0	0.002	-0.004	41.930	0.005	0.005	0.000	0.000	0.000	0.000
147	A	1054	TYR	0	-0.050	-0.043	43.708	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	1055	LEU	0	-0.014	-0.017	44.483	0.002	0.002	0.000	0.000	0.000	0.000
149	A	1056	ILE	0	-0.001	0.007	46.928	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	1057	GLU	-1	-0.869	-0.937	47.889	-0.049	-0.049	0.000	0.000	0.000	0.000
151	A	1058	PRO	0	0.005	0.010	50.881	0.000	0.000	0.000	0.000	0.000	0.000
152	A	1059	CYS	0	-0.033	-0.011	49.722	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1060	GLY	0	0.035	0.023	51.931	0.001	0.001	0.000	0.000	0.000	0.000
154	A	1061	SER	0	-0.023	-0.025	54.229	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1062	GLY	0	0.002	0.002	56.993	0.001	0.001	0.000	0.000	0.000	0.000
156	A	1063	LYS	1	0.780	0.893	50.699	0.035	0.035	0.000	0.000	0.000	0.000
157	A	1064	SER	0	-0.010	-0.034	50.715	0.000	0.000	0.000	0.000	0.000	0.000
158	A	1065	ARG	1	0.868	0.935	41.078	0.057	0.057	0.000	0.000	0.000	0.000
159	A	1066	LEU	0	-0.020	-0.002	44.972	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1067	THR	0	-0.005	-0.016	41.115	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	1068	HIS	1	0.847	0.934	40.974	0.069	0.069	0.000	0.000	0.000	0.000
162	A	1069	ILE	0	-0.034	-0.022	38.496	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	1070	CYS	0	-0.024	-0.004	38.195	0.003	0.003	0.000	0.000	0.000	0.000
164	A	1071	ARG	1	0.814	0.876	33.034	0.108	0.108	0.000	0.000	0.000	0.000
165	A	1072	ILE	0	-0.005	0.002	35.946	0.004	0.004	0.000	0.000	0.000	0.000
166	A	1073	ASP	-1	-0.883	-0.943	34.746	-0.107	-0.107	0.000	0.000	0.000	0.000
167	A	1074	LEU	0	-0.014	-0.014	34.001	0.006	0.006	0.000	0.000	0.000	0.000
168	A	1075	LYS	1	0.966	0.986	34.361	0.078	0.078	0.000	0.000	0.000	0.000
169	A	1076	GLY	0	0.014	0.014	32.321	0.004	0.004	0.000	0.000	0.000	0.000
170	A	1077	HIS	0	-0.030	-0.007	29.476	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	1078	SER	0	0.026	0.005	23.184	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	1079	PRO	0	0.085	0.023	24.056	0.006	0.006	0.000	0.000	0.000	0.000
173	A	1080	GLU	-1	-0.973	-0.985	19.721	-0.262	-0.262	0.000	0.000	0.000	0.000
174	A	1081	TRP	0	-0.005	-0.006	22.815	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1082	TYR	0	0.034	0.020	25.856	0.001	0.001	0.000	0.000	0.000	0.000
176	A	1083	SER	0	0.008	0.006	22.204	0.004	0.004	0.000	0.000	0.000	0.000
177	A	1084	LYS	1	0.893	0.923	24.167	0.136	0.136	0.000	0.000	0.000	0.000
178	A	1085	GLY	0	0.046	0.029	26.238	0.010	0.010	0.000	0.000	0.000	0.000
179	A	1086	PHE	0	0.063	0.031	28.100	0.008	0.008	0.000	0.000	0.000	0.000
180	A	1087	GLY	0	0.055	0.022	30.197	0.007	0.007	0.000	0.000	0.000	0.000
181	A	1088	HIS	0	0.006	-0.004	28.428	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	1089	LEU	0	0.034	0.029	32.307	0.006	0.006	0.000	0.000	0.000	0.000
183	A	1090	CYS	0	-0.034	-0.019	34.732	0.005	0.005	0.000	0.000	0.000	0.000
184	A	1091	ALA	0	-0.010	-0.017	35.002	0.005	0.005	0.000	0.000	0.000	0.000
185	A	1092	ALA	0	0.048	0.022	36.489	0.005	0.005	0.000	0.000	0.000	0.000
186	A	1093	GLU	-1	-0.831	-0.892	38.213	-0.059	-0.059	0.000	0.000	0.000	0.000
187	A	1094	VAL	0	-0.001	-0.017	40.044	0.004	0.004	0.000	0.000	0.000	0.000
188	A	1095	ALA	0	0.030	0.028	40.074	0.003	0.003	0.000	0.000	0.000	0.000
189	A	1096	ARG	1	0.809	0.903	41.751	0.057	0.057	0.000	0.000	0.000	0.000
190	A	1097	ILE	0	-0.001	0.007	44.136	0.003	0.003	0.000	0.000	0.000	0.000
191	A	1098	ARG	1	0.798	0.882	41.416	0.050	0.050	0.000	0.000	0.000	0.000
192	A	1099	ASN	0	0.056	0.015	43.109	0.003	0.003	0.000	0.000	0.000	0.000
193	A	1100	SER	0	-0.045	0.001	47.319	0.002	0.002	0.000	0.000	0.000	0.000
194	A	1101	PHE	0	-0.021	-0.026	50.058	0.001	0.001	0.000	0.000	0.000	0.000
195	A	1102	GLN	0	-0.023	-0.012	46.745	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1103	PRO	0	-0.006	-0.020	51.816	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1104	LEU	0	-0.008	0.027	48.414	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:908:THR)