FMO DATABASE

FMODB ID: 9G732

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	OptH
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	-1902777.481767
FMO2-HF: Nuclear repulsion	1835099.098244
FMO2-HF: Total energy	-67678.383523
FMO2-MP2: Total energy	-67880.750893

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.
-4.348	0.991	2.827	-2.166	-5.999	-0.006

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 : 0.011 / q_NPA : 0.000

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	-0.784	-0.893	3.441	-4.733	-2.614	0.025	-0.772	-1.371	-0.001
4	A	348	ALA	0	-0.043	0.000	2.506	-0.603	0.441	1.204	-0.719	-1.529	-0.003
5	A	349	VAL	0	0.009	0.002	2.666	0.554	1.306	0.384	-0.241	-0.895	-0.001
6	A	350	ASP	-1	-0.839	-0.915	4.991	-0.397	-0.330	-0.001	-0.007	-0.059	0.000
7	A	351	ALA	0	-0.042	-0.031	7.099	0.361	0.361	0.000	0.000	0.000	0.000
8	A	352	THR	0	-0.021	-0.024	6.942	0.346	0.346	0.000	0.000	0.000	0.000
9	A	353	VAL	0	0.000	0.001	9.217	0.227	0.227	0.000	0.000	0.000	0.000
10	A	354	SER	0	-0.012	-0.003	11.251	0.194	0.194	0.000	0.000	0.000	0.000
11	A	355	PHE	0	-0.024	-0.011	12.350	0.113	0.113	0.000	0.000	0.000	0.000
12	A	356	TYR	0	0.026	-0.002	10.981	0.102	0.102	0.000	0.000	0.000	0.000
13	A	357	GLN	0	0.055	0.024	15.279	0.053	0.053	0.000	0.000	0.000	0.000
14	A	358	THR	0	0.026	0.017	17.084	0.056	0.056	0.000	0.000	0.000	0.000
15	A	359	LEU	0	-0.066	-0.027	16.899	0.048	0.048	0.000	0.000	0.000	0.000
16	A	360	THR	0	-0.042	-0.030	19.609	0.025	0.025	0.000	0.000	0.000	0.000
17	A	361	GLU	-1	-0.979	-0.970	21.415	-0.233	-0.233	0.000	0.000	0.000	0.000
18	A	362	LYS	1	0.858	0.938	20.798	0.345	0.345	0.000	0.000	0.000	0.000
19	A	363	TYR	0	-0.038	-0.028	22.045	0.012	0.012	0.000	0.000	0.000	0.000
20	A	364	GLY	0	0.027	0.016	25.040	0.004	0.004	0.000	0.000	0.000	0.000
21	A	365	GLU	-1	-0.849	-0.938	22.797	-0.268	-0.268	0.000	0.000	0.000	0.000
22	A	366	LYS	1	0.895	0.937	22.367	0.148	0.148	0.000	0.000	0.000	0.000
23	A	367	TYR	0	-0.020	-0.028	20.661	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	368	SER	0	0.050	0.025	18.312	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	369	LYS	1	1.009	1.004	18.002	0.220	0.220	0.000	0.000	0.000	0.000
26	A	370	MET	0	-0.023	0.015	19.024	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	371	ALA	0	0.023	0.007	17.185	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	372	GLN	0	0.036	0.012	14.525	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	373	GLU	-1	-0.935	-0.955	15.288	-0.286	-0.286	0.000	0.000	0.000	0.000
30	A	374	LEU	0	-0.088	-0.050	17.447	0.007	0.007	0.000	0.000	0.000	0.000
31	A	375	ALA	0	0.043	0.023	12.248	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	376	ASP	-1	-0.955	-0.970	12.925	-0.610	-0.610	0.000	0.000	0.000	0.000
33	A	377	LYS	1	0.884	0.918	14.132	0.275	0.275	0.000	0.000	0.000	0.000
34	A	378	SER	0	-0.017	-0.025	14.650	0.020	0.020	0.000	0.000	0.000	0.000
35	A	379	LYS	1	0.979	1.001	8.551	0.946	0.946	0.000	0.000	0.000	0.000
36	A	380	GLY	0	-0.013	0.007	13.583	0.049	0.049	0.000	0.000	0.000	0.000
37	A	381	LYS	1	0.802	0.916	15.551	0.315	0.315	0.000	0.000	0.000	0.000
38	A	382	LYS	1	0.957	0.977	18.011	0.219	0.219	0.000	0.000	0.000	0.000
39	A	383	ILE	0	-0.011	-0.014	20.580	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	384	GLY	0	0.017	0.016	23.042	0.012	0.012	0.000	0.000	0.000	0.000
41	A	385	ASN	0	0.029	0.017	26.479	0.003	0.003	0.000	0.000	0.000	0.000
42	A	386	VAL	0	0.040	0.009	27.317	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	387	ASN	0	-0.027	-0.025	29.250	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	388	GLU	-1	-0.871	-0.919	30.907	-0.133	-0.133	0.000	0.000	0.000	0.000
45	A	389	ALA	0	0.033	0.019	27.476	0.000	0.000	0.000	0.000	0.000	0.000
46	A	390	LEU	0	-0.005	-0.006	29.409	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	391	ALA	0	-0.011	0.004	31.666	0.002	0.002	0.000	0.000	0.000	0.000
48	A	392	ALA	0	-0.015	-0.005	30.531	0.004	0.004	0.000	0.000	0.000	0.000
49	A	393	PHE	0	-0.004	-0.004	28.776	0.000	0.000	0.000	0.000	0.000	0.000
50	A	394	GLU	-1	-0.893	-0.975	31.239	-0.129	-0.129	0.000	0.000	0.000	0.000
51	A	395	LYS	1	0.961	1.003	34.712	0.129	0.129	0.000	0.000	0.000	0.000
52	A	396	TYR	0	-0.029	-0.031	29.888	0.002	0.002	0.000	0.000	0.000	0.000
53	A	397	LYS	1	0.957	0.988	33.287	0.133	0.133	0.000	0.000	0.000	0.000
54	A	398	ASP	-1	-0.903	-0.947	34.347	-0.111	-0.111	0.000	0.000	0.000	0.000
55	A	399	VAL	0	-0.104	-0.049	35.942	0.006	0.006	0.000	0.000	0.000	0.000
56	A	400	LEU	0	0.016	0.015	31.397	0.005	0.005	0.000	0.000	0.000	0.000
57	A	401	ASN	0	0.023	-0.012	35.410	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	402	LYS	1	0.905	0.958	37.762	0.106	0.106	0.000	0.000	0.000	0.000
59	A	403	LYS	1	0.885	0.948	37.150	0.117	0.117	0.000	0.000	0.000	0.000
60	A	404	PHE	0	0.042	0.032	33.850	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	405	SER	0	-0.012	0.005	38.784	0.003	0.003	0.000	0.000	0.000	0.000
62	A	406	LYS	1	0.894	0.916	39.493	0.095	0.095	0.000	0.000	0.000	0.000
63	A	407	ALA	0	0.030	0.021	39.627	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	408	ASP	-1	-0.792	-0.896	37.116	-0.118	-0.118	0.000	0.000	0.000	0.000
65	A	409	ARG	1	0.854	0.934	35.112	0.112	0.112	0.000	0.000	0.000	0.000
66	A	410	ASP	-1	-0.821	-0.916	34.893	-0.117	-0.117	0.000	0.000	0.000	0.000
67	A	411	ALA	0	-0.001	0.006	35.710	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	412	ILE	0	-0.029	-0.011	29.866	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	413	PHE	0	-0.001	-0.006	31.323	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	414	ASN	0	0.015	-0.009	32.522	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	415	ALA	0	-0.001	0.009	29.955	0.001	0.001	0.000	0.000	0.000	0.000
72	A	416	LEU	0	-0.006	-0.019	26.357	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	417	ALA	0	-0.026	0.003	28.748	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	418	SER	0	-0.053	-0.025	30.092	0.010	0.010	0.000	0.000	0.000	0.000
75	A	419	VAL	0	-0.031	0.006	23.679	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	420	LYS	1	0.936	0.982	24.014	0.170	0.170	0.000	0.000	0.000	0.000
77	A	421	TYR	0	0.004	-0.021	18.335	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	422	ASP	-1	-0.880	-0.946	19.809	-0.254	-0.254	0.000	0.000	0.000	0.000
79	A	423	ASP	-1	-0.916	-0.960	18.701	-0.270	-0.270	0.000	0.000	0.000	0.000
80	A	424	TRP	0	-0.049	-0.037	17.579	-0.046	-0.046	0.000	0.000	0.000	0.000
81	A	425	ALA	0	0.026	0.016	16.017	-0.076	-0.076	0.000	0.000	0.000	0.000
82	A	426	LYS	1	0.941	0.978	14.072	0.363	0.363	0.000	0.000	0.000	0.000
83	A	427	HIS	0	-0.022	-0.019	11.391	-0.159	-0.159	0.000	0.000	0.000	0.000
84	A	428	LEU	0	0.023	0.017	10.645	-0.166	-0.166	0.000	0.000	0.000	0.000
85	A	429	ASP	-1	-0.835	-0.922	6.997	-1.338	-1.338	0.000	0.000	0.000	0.000
86	A	430	GLN	0	0.011	0.014	5.902	-0.258	-0.258	0.000	0.000	0.000	0.000
87	A	431	PHE	0	0.043	0.020	6.242	-0.469	-0.469	0.000	0.000	0.000	0.000
88	A	432	ALA	0	0.034	0.019	7.796	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	433	LYS	1	0.818	0.902	2.353	-0.139	0.904	1.216	-0.396	-1.864	-0.001
90	A	434	TYR	0	-0.009	0.000	4.187	-0.313	-0.027	0.000	-0.031	-0.255	0.000
91	A	435	LEU	0	-0.058	-0.025	5.056	0.268	0.296	-0.001	0.000	-0.026	0.000
92	A	436	LYS	1	0.869	0.942	5.564	0.915	0.915	0.000	0.000	0.000	0.000
93	A	437	ILE	0	-0.002	0.004	7.206	0.214	0.214	0.000	0.000	0.000	0.000
94	A	438	THR	0	-0.057	-0.035	8.627	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	439	GLY	0	0.010	0.018	10.464	0.054	0.054	0.000	0.000	0.000	0.000
96	A	440	HIS	0	0.020	0.016	12.544	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	441	VAL	0	0.025	0.003	11.268	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	442	SER	0	-0.050	-0.016	14.540	0.040	0.040	0.000	0.000	0.000	0.000
99	A	443	PHE	0	0.020	-0.016	10.803	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	444	GLY	0	0.007	0.015	16.279	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	445	TYR	0	-0.109	-0.077	19.434	0.021	0.021	0.000	0.000	0.000	0.000
102	A	446	ASP	-1	-0.794	-0.918	20.577	-0.258	-0.258	0.000	0.000	0.000	0.000
103	A	447	VAL	0	0.022	0.006	21.206	0.019	0.019	0.000	0.000	0.000	0.000
104	A	448	VAL	0	0.024	0.009	23.570	0.015	0.015	0.000	0.000	0.000	0.000
105	A	449	SER	0	0.000	0.010	25.976	0.018	0.018	0.000	0.000	0.000	0.000
106	A	450	ASP	-1	-0.827	-0.906	26.977	-0.167	-0.167	0.000	0.000	0.000	0.000
107	A	451	ILE	0	-0.034	-0.024	25.360	0.010	0.010	0.000	0.000	0.000	0.000
108	A	452	LEU	0	-0.006	0.003	29.373	0.011	0.011	0.000	0.000	0.000	0.000
109	A	453	LYS	1	0.928	0.971	31.148	0.151	0.151	0.000	0.000	0.000	0.000
110	A	454	ILE	0	-0.038	-0.010	30.510	0.007	0.007	0.000	0.000	0.000	0.000
111	A	455	LYS	1	0.876	0.958	34.483	0.121	0.121	0.000	0.000	0.000	0.000
112	A	456	ASP	-1	-0.940	-0.970	36.406	-0.100	-0.100	0.000	0.000	0.000	0.000
113	A	457	THR	0	-0.023	-0.007	36.645	0.003	0.003	0.000	0.000	0.000	0.000
114	A	458	GLY	0	-0.023	-0.004	37.243	0.004	0.004	0.000	0.000	0.000	0.000
115	A	459	ASP	-1	-0.919	-0.980	36.436	-0.121	-0.121	0.000	0.000	0.000	0.000
116	A	460	TRP	0	0.053	0.004	28.652	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	461	LYS	1	0.982	1.005	31.345	0.101	0.101	0.000	0.000	0.000	0.000
118	A	462	PRO	0	-0.013	-0.010	31.483	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	463	LEU	0	0.060	0.032	25.848	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	464	PHE	0	0.044	0.027	26.925	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	465	LEU	0	-0.034	-0.016	26.982	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	466	THR	0	-0.074	-0.038	26.173	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	467	LEU	0	0.049	0.016	21.441	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	468	GLU	-1	-0.939	-0.977	22.379	-0.185	-0.185	0.000	0.000	0.000	0.000
125	A	469	LYS	1	0.902	0.936	23.210	0.146	0.146	0.000	0.000	0.000	0.000
126	A	470	LYS	1	0.920	0.970	20.714	0.198	0.198	0.000	0.000	0.000	0.000
127	A	471	ALA	0	0.006	0.026	18.551	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	472	ALA	0	0.016	0.021	18.527	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	473	ASP	-1	-0.901	-0.965	17.153	-0.234	-0.234	0.000	0.000	0.000	0.000
130	A	474	ALA	0	0.031	0.006	14.738	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	475	GLY	0	-0.096	-0.030	15.724	-0.035	-0.035	0.000	0.000	0.000	0.000
132	A	476	VAL	0	0.034	-0.008	18.128	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	477	SER	0	0.049	0.018	12.741	0.001	0.001	0.000	0.000	0.000	0.000
134	A	478	TYR	0	0.013	0.013	13.799	-0.059	-0.059	0.000	0.000	0.000	0.000
135	A	479	VAL	0	0.014	0.004	15.208	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	480	VAL	0	-0.006	0.002	13.450	0.008	0.008	0.000	0.000	0.000	0.000
137	A	481	ALA	0	0.038	0.019	11.856	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	482	LEU	0	-0.015	0.022	13.378	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	483	LEU	0	0.024	-0.007	16.499	0.006	0.006	0.000	0.000	0.000	0.000
140	A	484	PHE	0	-0.009	-0.002	12.740	0.043	0.043	0.000	0.000	0.000	0.000
141	A	485	SER	0	0.013	-0.020	14.056	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	486	LEU	0	-0.026	-0.001	15.594	0.032	0.032	0.000	0.000	0.000	0.000
143	A	487	LEU	0	-0.035	-0.026	17.908	0.027	0.027	0.000	0.000	0.000	0.000
144	A	488	ALA	0	-0.038	-0.016	15.132	0.022	0.022	0.000	0.000	0.000	0.000
145	A	489	GLY	0	-0.037	-0.006	17.042	0.016	0.016	0.000	0.000	0.000	0.000
146	A	490	THR	0	-0.061	-0.016	19.293	0.046	0.046	0.000	0.000	0.000	0.000
147	A	491	THR	0	0.032	0.002	22.369	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	492	LEU	0	-0.020	0.008	24.445	0.022	0.022	0.000	0.000	0.000	0.000
149	A	493	GLY	0	0.069	0.027	27.206	0.001	0.001	0.000	0.000	0.000	0.000
150	A	494	ILE	0	0.067	0.013	28.699	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	495	TRP	0	0.013	0.008	29.250	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	496	GLY	0	0.063	0.018	28.350	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	497	ILE	0	0.017	0.034	23.478	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	498	ALA	0	0.001	0.012	25.302	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	499	ILE	0	-0.026	-0.008	27.547	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	500	VAL	0	0.039	0.016	21.604	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	501	THR	0	-0.017	-0.035	22.704	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	502	GLY	0	-0.001	0.002	23.778	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	503	ILE	0	-0.007	-0.002	23.671	0.005	0.005	0.000	0.000	0.000	0.000
160	A	504	LEU	0	0.031	0.022	18.673	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	505	CYS	0	-0.076	-0.044	22.005	0.002	0.002	0.000	0.000	0.000	0.000
162	A	506	SER	0	-0.075	-0.026	24.220	0.010	0.010	0.000	0.000	0.000	0.000
163	A	507	TYR	0	0.055	0.027	22.333	0.011	0.011	0.000	0.000	0.000	0.000
164	A	508	ILE	0	-0.072	-0.032	17.998	0.002	0.002	0.000	0.000	0.000	0.000
165	A	509	ASP	-1	-0.782	-0.894	21.973	-0.213	-0.213	0.000	0.000	0.000	0.000
166	A	510	LYS	1	0.832	0.940	20.854	0.285	0.285	0.000	0.000	0.000	0.000
167	A	511	ASN	0	0.090	0.042	25.161	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	512	LYS	1	0.915	0.962	23.040	0.245	0.245	0.000	0.000	0.000	0.000
169	A	513	LEU	0	0.035	0.003	27.625	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	514	ASN	0	-0.043	-0.039	29.267	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	515	THR	0	0.034	0.019	27.772	0.004	0.004	0.000	0.000	0.000	0.000
172	A	516	ILE	0	0.008	0.020	26.555	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	517	ASN	0	0.018	-0.010	28.433	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	518	GLU	-1	-0.916	-0.939	30.733	-0.142	-0.142	0.000	0.000	0.000	0.000
175	A	519	VAL	0	-0.071	-0.031	24.844	0.002	0.002	0.000	0.000	0.000	0.000
176	A	520	LEU	0	-0.035	-0.032	26.142	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	521	GLY	0	-0.021	0.021	29.311	0.004	0.004	0.000	0.000	0.000	0.000
178	A	522	ILE	0	-0.047	-0.024	31.541	0.008	0.008	0.000	0.000	0.000	0.000

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