FMO DATABASE

FMODB ID: 7GN9K

Calculation Name: 2I88-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I88

Chain ID: A

ChEMBL ID:

UniProt ID: P02978

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptAll
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	178
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1912045.576847
FMO2-HF: Nuclear repulsion	1844364.816206
FMO2-HF: Total energy	-67680.760641
FMO2-MP2: Total energy	-67882.988312

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:345:ILE)

Summations of interaction energy for fragment #1(A:345:ILE)

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.
-10.001	-10.146	15.107	-6.716	-8.247	-0.068

Interaction energy analysis for fragmet #1(A:345:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.025

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	347	ASP	-1	-0.638	-0.811	1.781	-12.155	-15.357	13.055	-5.503	-4.351	-0.066
4	A	348	ALA	0	-0.033	-0.001	2.516	0.590	1.586	0.799	-0.645	-1.150	-0.002
5	A	349	VAL	0	-0.003	0.004	3.214	1.028	1.646	0.031	-0.153	-0.495	0.000
6	A	350	ASP	-1	-0.866	-0.936	5.833	-0.300	-0.300	0.000	0.000	0.000	0.000
7	A	351	ALA	0	-0.025	-0.003	7.520	0.392	0.392	0.000	0.000	0.000	0.000
8	A	352	THR	0	-0.001	-0.015	7.527	0.362	0.362	0.000	0.000	0.000	0.000
9	A	353	VAL	0	-0.010	-0.010	9.900	0.224	0.224	0.000	0.000	0.000	0.000
10	A	354	SER	0	0.000	-0.004	11.777	0.191	0.191	0.000	0.000	0.000	0.000
11	A	355	PHE	0	-0.022	0.000	12.722	0.114	0.114	0.000	0.000	0.000	0.000
12	A	356	TYR	0	0.042	0.001	11.610	0.090	0.090	0.000	0.000	0.000	0.000
13	A	357	GLN	0	-0.021	0.006	15.985	0.071	0.071	0.000	0.000	0.000	0.000
14	A	358	THR	0	0.031	-0.001	16.952	0.052	0.052	0.000	0.000	0.000	0.000
15	A	359	LEU	0	-0.082	-0.046	17.869	0.045	0.045	0.000	0.000	0.000	0.000
16	A	360	THR	0	-0.053	-0.037	19.896	0.038	0.038	0.000	0.000	0.000	0.000
17	A	361	GLU	-1	-0.909	-0.934	21.132	-0.253	-0.253	0.000	0.000	0.000	0.000
18	A	362	LYS	1	0.797	0.909	20.313	0.349	0.349	0.000	0.000	0.000	0.000
19	A	363	TYR	0	-0.058	-0.046	22.976	0.014	0.014	0.000	0.000	0.000	0.000
20	A	364	GLY	0	0.034	0.025	25.526	0.002	0.002	0.000	0.000	0.000	0.000
21	A	365	GLU	-1	-0.740	-0.860	22.817	-0.243	-0.243	0.000	0.000	0.000	0.000
22	A	366	LYS	1	0.861	0.916	22.934	0.139	0.139	0.000	0.000	0.000	0.000
23	A	367	TYR	0	-0.021	-0.028	21.949	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	368	SER	0	0.013	0.010	18.433	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	369	LYS	1	0.883	0.913	18.524	0.200	0.200	0.000	0.000	0.000	0.000
26	A	370	MET	0	-0.047	-0.014	19.641	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	371	ALA	0	0.018	0.011	17.722	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	372	GLN	0	0.045	0.018	14.144	0.007	0.007	0.000	0.000	0.000	0.000
29	A	373	GLU	-1	-0.782	-0.872	15.959	-0.228	-0.228	0.000	0.000	0.000	0.000
30	A	374	LEU	0	-0.054	-0.015	18.462	0.026	0.026	0.000	0.000	0.000	0.000
31	A	375	ALA	0	0.060	0.026	13.085	0.005	0.005	0.000	0.000	0.000	0.000
32	A	376	ASP	-1	-0.798	-0.872	12.006	-0.628	-0.628	0.000	0.000	0.000	0.000
33	A	377	LYS	1	0.829	0.908	14.073	0.236	0.236	0.000	0.000	0.000	0.000
34	A	378	SER	0	-0.027	-0.040	14.405	0.020	0.020	0.000	0.000	0.000	0.000
35	A	379	LYS	1	0.817	0.921	9.079	0.802	0.802	0.000	0.000	0.000	0.000
36	A	380	GLY	0	0.027	0.021	13.691	0.036	0.036	0.000	0.000	0.000	0.000
37	A	381	LYS	1	0.727	0.878	15.878	0.254	0.254	0.000	0.000	0.000	0.000
38	A	382	LYS	1	0.878	0.928	16.681	0.202	0.202	0.000	0.000	0.000	0.000
39	A	383	ILE	0	-0.013	-0.010	20.746	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	384	GLY	0	0.034	0.025	23.252	0.010	0.010	0.000	0.000	0.000	0.000
41	A	385	ASN	0	0.001	-0.024	26.730	0.000	0.000	0.000	0.000	0.000	0.000
42	A	386	VAL	0	0.037	0.021	27.806	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	387	ASN	0	-0.007	-0.010	29.267	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	388	GLU	-1	-0.871	-0.916	31.103	-0.110	-0.110	0.000	0.000	0.000	0.000
45	A	389	ALA	0	-0.002	0.006	27.478	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	390	LEU	0	0.014	0.009	29.482	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	391	ALA	0	0.012	0.004	31.687	0.002	0.002	0.000	0.000	0.000	0.000
48	A	392	ALA	0	-0.012	-0.004	30.706	0.003	0.003	0.000	0.000	0.000	0.000
49	A	393	PHE	0	-0.003	-0.007	29.146	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	394	GLU	-1	-0.845	-0.925	31.515	-0.112	-0.112	0.000	0.000	0.000	0.000
51	A	395	LYS	1	0.941	0.979	35.193	0.114	0.114	0.000	0.000	0.000	0.000
52	A	396	TYR	0	-0.044	-0.037	30.628	0.000	0.000	0.000	0.000	0.000	0.000
53	A	397	LYS	1	0.874	0.939	33.610	0.114	0.114	0.000	0.000	0.000	0.000
54	A	398	ASP	-1	-0.846	-0.925	34.723	-0.094	-0.094	0.000	0.000	0.000	0.000
55	A	399	VAL	0	-0.049	-0.012	36.321	0.006	0.006	0.000	0.000	0.000	0.000
56	A	400	LEU	0	-0.006	0.005	31.957	0.003	0.003	0.000	0.000	0.000	0.000
57	A	401	ASN	0	0.028	-0.009	35.969	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	402	LYS	1	0.792	0.890	38.484	0.095	0.095	0.000	0.000	0.000	0.000
59	A	403	LYS	1	0.909	0.959	37.174	0.106	0.106	0.000	0.000	0.000	0.000
60	A	404	PHE	0	0.042	0.029	34.527	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	405	SER	0	-0.006	-0.020	39.203	0.002	0.002	0.000	0.000	0.000	0.000
62	A	406	LYS	1	0.851	0.895	39.609	0.091	0.091	0.000	0.000	0.000	0.000
63	A	407	ALA	0	0.054	0.029	39.791	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	408	ASP	-1	-0.818	-0.872	37.272	-0.105	-0.105	0.000	0.000	0.000	0.000
65	A	409	ARG	1	0.846	0.922	35.170	0.097	0.097	0.000	0.000	0.000	0.000
66	A	410	ASP	-1	-0.775	-0.893	34.869	-0.107	-0.107	0.000	0.000	0.000	0.000
67	A	411	ALA	0	-0.008	0.011	35.794	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	412	ILE	0	-0.043	-0.011	29.743	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	413	PHE	0	0.032	0.005	31.094	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	414	ASN	0	0.009	-0.004	32.504	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	415	ALA	0	0.005	0.009	29.935	0.000	0.000	0.000	0.000	0.000	0.000
72	A	416	LEU	0	-0.003	-0.014	26.236	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	417	ALA	0	-0.023	-0.011	28.572	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	418	SER	0	-0.048	-0.009	30.190	0.010	0.010	0.000	0.000	0.000	0.000
75	A	419	VAL	0	-0.068	-0.018	23.722	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	420	LYS	1	0.840	0.905	23.789	0.186	0.186	0.000	0.000	0.000	0.000
77	A	421	TYR	0	0.014	-0.019	17.843	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	422	ASP	-1	-0.828	-0.921	19.382	-0.229	-0.229	0.000	0.000	0.000	0.000
79	A	423	ASP	-1	-0.827	-0.886	19.039	-0.231	-0.231	0.000	0.000	0.000	0.000
80	A	424	TRP	0	-0.034	-0.033	17.719	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	425	ALA	0	0.041	0.023	16.028	-0.069	-0.069	0.000	0.000	0.000	0.000
82	A	426	LYS	1	0.840	0.914	13.933	0.306	0.306	0.000	0.000	0.000	0.000
83	A	427	HIS	0	0.003	0.006	11.132	-0.174	-0.174	0.000	0.000	0.000	0.000
84	A	428	LEU	0	0.016	0.014	10.671	-0.138	-0.138	0.000	0.000	0.000	0.000
85	A	429	ASP	-1	-0.788	-0.879	6.283	-0.968	-0.968	0.000	0.000	0.000	0.000
86	A	430	GLN	0	-0.008	0.006	5.990	-0.250	-0.250	0.000	0.000	0.000	0.000
87	A	431	PHE	0	0.058	0.019	6.471	-0.346	-0.346	0.000	0.000	0.000	0.000
88	A	432	ALA	0	0.025	0.011	8.082	0.021	0.021	0.000	0.000	0.000	0.000
89	A	433	LYS	1	0.799	0.878	2.512	-0.585	0.684	1.223	-0.403	-2.089	0.000
90	A	434	TYR	0	-0.030	-0.018	4.504	-0.098	0.076	-0.001	-0.012	-0.162	0.000
91	A	435	LEU	0	-0.071	-0.048	5.907	0.288	0.288	0.000	0.000	0.000	0.000
92	A	436	LYS	1	0.884	0.952	5.539	0.635	0.635	0.000	0.000	0.000	0.000
93	A	437	ILE	0	-0.015	-0.005	7.263	0.167	0.167	0.000	0.000	0.000	0.000
94	A	438	THR	0	-0.054	-0.036	8.555	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	439	GLY	0	0.023	0.028	10.791	0.051	0.051	0.000	0.000	0.000	0.000
96	A	440	HIS	0	0.003	-0.010	12.683	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	441	VAL	0	-0.006	-0.007	10.870	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	442	SER	0	-0.022	-0.007	14.081	0.025	0.025	0.000	0.000	0.000	0.000
99	A	443	PHE	0	0.018	-0.001	9.775	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	444	GLY	0	-0.009	0.029	15.983	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	445	TYR	0	-0.071	-0.083	19.398	0.024	0.024	0.000	0.000	0.000	0.000
102	A	446	ASP	-1	-0.736	-0.861	20.574	-0.224	-0.224	0.000	0.000	0.000	0.000
103	A	447	VAL	0	0.011	0.005	21.561	0.015	0.015	0.000	0.000	0.000	0.000
104	A	448	VAL	0	-0.005	0.008	23.597	0.011	0.011	0.000	0.000	0.000	0.000
105	A	449	SER	0	-0.007	-0.031	26.125	0.016	0.016	0.000	0.000	0.000	0.000
106	A	450	ASP	-1	-0.808	-0.877	27.068	-0.139	-0.139	0.000	0.000	0.000	0.000
107	A	451	ILE	0	-0.022	-0.015	25.199	0.008	0.008	0.000	0.000	0.000	0.000
108	A	452	LEU	0	-0.014	-0.009	29.412	0.009	0.009	0.000	0.000	0.000	0.000
109	A	453	LYS	1	0.875	0.934	30.522	0.135	0.135	0.000	0.000	0.000	0.000
110	A	454	ILE	0	-0.011	0.014	30.754	0.007	0.007	0.000	0.000	0.000	0.000
111	A	455	LYS	1	0.863	0.951	34.796	0.107	0.107	0.000	0.000	0.000	0.000
112	A	456	ASP	-1	-0.923	-0.969	36.668	-0.091	-0.091	0.000	0.000	0.000	0.000
113	A	457	THR	0	-0.061	-0.040	37.060	0.004	0.004	0.000	0.000	0.000	0.000
114	A	458	GLY	0	-0.043	-0.016	37.543	0.003	0.003	0.000	0.000	0.000	0.000
115	A	459	ASP	-1	-0.838	-0.931	36.273	-0.107	-0.107	0.000	0.000	0.000	0.000
116	A	460	TRP	0	0.059	0.012	29.681	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	461	LYS	1	0.956	0.982	31.315	0.082	0.082	0.000	0.000	0.000	0.000
118	A	462	PRO	0	-0.012	-0.008	31.723	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	463	LEU	0	0.041	0.023	26.118	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	464	PHE	0	0.038	0.008	26.979	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	465	LEU	0	-0.013	-0.004	26.991	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	466	THR	0	-0.038	-0.008	25.910	0.001	0.001	0.000	0.000	0.000	0.000
123	A	467	LEU	0	0.016	0.000	21.732	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	468	GLU	-1	-0.833	-0.909	22.165	-0.147	-0.147	0.000	0.000	0.000	0.000
125	A	469	LYS	1	0.826	0.885	22.989	0.122	0.122	0.000	0.000	0.000	0.000
126	A	470	LYS	1	0.838	0.935	20.811	0.168	0.168	0.000	0.000	0.000	0.000
127	A	471	ALA	0	0.020	0.019	18.401	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	472	ALA	0	-0.004	0.004	18.395	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	473	ASP	-1	-0.821	-0.897	17.025	-0.174	-0.174	0.000	0.000	0.000	0.000
130	A	474	ALA	0	0.023	0.029	14.435	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	475	GLY	0	-0.018	-0.001	16.044	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	476	VAL	0	-0.003	-0.022	17.406	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	477	SER	0	0.044	0.023	12.522	0.002	0.002	0.000	0.000	0.000	0.000
134	A	478	TYR	0	0.036	0.001	13.890	-0.055	-0.055	0.000	0.000	0.000	0.000
135	A	479	VAL	0	0.000	-0.003	15.237	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	480	VAL	0	0.006	-0.002	14.361	0.003	0.003	0.000	0.000	0.000	0.000
137	A	481	ALA	0	0.017	0.016	12.150	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	482	LEU	0	0.002	0.018	13.784	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	483	LEU	0	-0.010	-0.006	16.985	0.004	0.004	0.000	0.000	0.000	0.000
140	A	484	PHE	0	-0.011	-0.013	13.377	0.033	0.033	0.000	0.000	0.000	0.000
141	A	485	SER	0	0.008	-0.008	14.100	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	486	LEU	0	0.010	0.012	15.599	0.023	0.023	0.000	0.000	0.000	0.000
143	A	487	LEU	0	-0.021	0.003	18.443	0.025	0.025	0.000	0.000	0.000	0.000
144	A	488	ALA	0	-0.026	-0.007	15.197	0.017	0.017	0.000	0.000	0.000	0.000
145	A	489	GLY	0	-0.033	-0.023	17.195	0.024	0.024	0.000	0.000	0.000	0.000
146	A	490	THR	0	-0.045	-0.025	19.110	0.044	0.044	0.000	0.000	0.000	0.000
147	A	491	THR	0	0.028	0.010	22.205	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	492	LEU	0	0.019	0.031	24.928	0.023	0.023	0.000	0.000	0.000	0.000
149	A	493	GLY	0	0.093	0.040	27.202	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	494	ILE	0	0.035	-0.003	29.274	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	495	TRP	0	0.027	0.021	30.114	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	496	GLY	0	0.058	0.023	28.677	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	497	ILE	0	0.005	0.020	24.183	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	498	ALA	0	0.012	0.022	26.045	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	499	ILE	0	-0.022	-0.004	28.165	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	500	VAL	0	0.018	0.006	22.308	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	501	THR	0	0.010	-0.020	23.338	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	502	GLY	0	0.032	0.014	24.465	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	503	ILE	0	-0.001	0.004	23.862	0.004	0.004	0.000	0.000	0.000	0.000
160	A	504	LEU	0	0.008	0.018	19.084	0.001	0.001	0.000	0.000	0.000	0.000
161	A	505	CYS	0	-0.053	-0.038	22.473	0.002	0.002	0.000	0.000	0.000	0.000
162	A	506	SER	0	-0.077	-0.028	24.534	0.009	0.009	0.000	0.000	0.000	0.000
163	A	507	TYR	0	0.050	0.023	22.420	0.010	0.010	0.000	0.000	0.000	0.000
164	A	508	ILE	0	-0.002	0.003	18.684	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	509	ASP	-1	-0.754	-0.846	22.216	-0.191	-0.191	0.000	0.000	0.000	0.000
166	A	510	LYS	1	0.792	0.871	20.468	0.262	0.262	0.000	0.000	0.000	0.000
167	A	511	ASN	0	0.046	0.019	25.399	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	512	LYS	1	0.825	0.906	24.184	0.216	0.216	0.000	0.000	0.000	0.000
169	A	513	LEU	0	0.005	-0.010	28.354	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	514	ASN	0	-0.018	-0.023	29.915	0.001	0.001	0.000	0.000	0.000	0.000
171	A	515	THR	0	0.004	-0.009	28.111	0.003	0.003	0.000	0.000	0.000	0.000
172	A	516	ILE	0	-0.013	0.007	26.866	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	517	ASN	0	0.006	0.005	29.008	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	518	GLU	-1	-0.838	-0.895	31.355	-0.130	-0.130	0.000	0.000	0.000	0.000
175	A	519	VAL	0	-0.056	-0.024	25.576	0.002	0.002	0.000	0.000	0.000	0.000
176	A	520	LEU	0	-0.002	-0.013	26.379	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	521	GLY	0	0.011	0.029	29.961	0.004	0.004	0.000	0.000	0.000	0.000
178	A	522	ILE	0	-0.061	-0.027	32.511	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:345:ILE)