FMO DATABASE

FMODB ID: VK7M1

Calculation Name: 3TNU-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3TNU

Chain ID: A

ChEMBL ID:

UniProt ID: P02533

Base Structure: X-ray

Registration Date: 2025-07-10

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	177
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-439894.984235
FMO2-HF: Nuclear repulsion	401231.986122
FMO2-HF: Total energy	-38662.998113
FMO2-MP2: Total energy	-38770.314065

3D Structure Molmil

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:332:SER)

Summations of interaction energy for fragment #1(A:332:SER)

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.
-13.195	-11.353	0.069	0.478	-2.388	-0.004

Interaction energy analysis for fragmet #1(A:332:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.096 / q_NPA : 0.069

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].
4	A	333	GLU	-1	-0.791	-0.719	3.406	-10.865	-11.815	0.050	1.700	-0.800	-0.007
5	A	334	LEU	0	0.144	-0.069	3.460	-0.372	0.778	-0.001	-0.540	-0.609	0.001
6	A	334	LEU	0	-0.061	0.121	4.283	0.046	0.136	-0.001	-0.018	-0.072	0.000
7	A	335	ARG	0	0.119	-0.067	3.856	-1.846	-1.466	0.003	-0.120	-0.263	0.000
8	A	335	ARG	1	0.871	1.067	3.579	-5.782	-5.420	0.017	-0.117	-0.261	0.000
9	A	336	ARG	0	0.125	-0.055	4.204	-0.428	-0.167	-0.001	-0.136	-0.123	0.000
10	A	336	ARG	1	0.766	0.980	3.243	4.975	5.524	0.002	-0.291	-0.260	0.002
11	A	337	THR	0	0.008	-0.108	5.940	-0.052	-0.052	0.000	0.000	0.000	0.000
12	A	337	THR	0	-0.063	0.057	7.311	0.144	0.144	0.000	0.000	0.000	0.000
13	A	338	MET	0	0.138	-0.076	8.166	-0.294	-0.294	0.000	0.000	0.000	0.000
14	A	338	MET	0	-0.113	0.092	8.491	0.257	0.257	0.000	0.000	0.000	0.000
15	A	339	GLN	0	0.119	-0.059	8.514	-0.162	-0.162	0.000	0.000	0.000	0.000
16	A	339	GLN	0	-0.108	0.068	6.938	0.479	0.479	0.000	0.000	0.000	0.000
17	A	340	ASN	0	0.122	-0.067	10.118	-0.076	-0.076	0.000	0.000	0.000	0.000
18	A	340	ASN	0	-0.141	0.047	10.930	0.000	0.000	0.000	0.000	0.000	0.000
19	A	341	LEU	0	0.077	-0.095	12.172	-0.097	-0.097	0.000	0.000	0.000	0.000
20	A	341	LEU	0	-0.088	0.098	12.847	0.005	0.005	0.000	0.000	0.000	0.000
21	A	342	GLU	0	0.068	-0.112	13.165	-0.076	-0.076	0.000	0.000	0.000	0.000
22	A	342	GLU	-1	-0.970	-0.851	11.591	1.091	1.091	0.000	0.000	0.000	0.000
23	A	343	ILE	0	0.096	-0.064	14.181	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	343	ILE	0	-0.098	0.084	12.873	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	344	GLU	0	0.116	-0.094	16.014	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	344	GLU	-1	-0.900	-0.784	17.268	0.068	0.068	0.000	0.000	0.000	0.000
27	A	345	LEU	0	0.099	-0.107	17.757	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	345	LEU	0	-0.108	0.102	18.403	0.010	0.010	0.000	0.000	0.000	0.000
29	A	346	GLN	0	0.025	-0.127	19.155	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	346	GLN	0	-0.082	0.078	18.103	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	347	SER	0	-0.021	-0.073	20.575	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	347	SER	0	-0.010	0.050	20.375	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	348	GLN	0	0.114	-0.074	22.365	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	348	GLN	0	-0.119	0.076	22.393	0.002	0.002	0.000	0.000	0.000	0.000
35	A	349	LEU	0	0.033	-0.120	23.629	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	349	LEU	0	-0.074	0.106	22.467	0.002	0.002	0.000	0.000	0.000	0.000
37	A	350	SER	0	0.051	-0.086	24.938	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	350	SER	0	-0.056	0.051	24.324	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	351	MET	0	0.090	-0.084	26.597	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	351	MET	0	-0.113	0.098	26.429	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	352	LYS	0	0.128	-0.065	28.129	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	352	LYS	1	0.722	0.996	28.401	-0.136	-0.136	0.000	0.000	0.000	0.000
43	A	353	ALA	0	0.129	-0.099	29.417	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	353	ALA	0	-0.071	0.112	29.846	0.002	0.002	0.000	0.000	0.000	0.000
45	A	354	SER	0	-0.004	-0.086	30.955	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	354	SER	0	-0.065	0.052	31.317	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	355	LEU	0	0.059	-0.114	32.670	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	355	LEU	0	-0.087	0.102	31.713	0.000	0.000	0.000	0.000	0.000	0.000
49	A	356	GLU	0	0.096	-0.109	34.102	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	356	GLU	-1	-0.880	-0.782	32.872	0.124	0.124	0.000	0.000	0.000	0.000
51	A	357	ASN	0	0.080	-0.068	35.526	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	357	ASN	0	-0.155	0.040	34.579	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	358	SER	0	0.068	-0.076	37.070	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	358	SER	0	-0.005	0.094	37.810	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	359	LEU	0	0.097	-0.088	38.568	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	359	LEU	0	-0.114	0.104	39.066	0.001	0.001	0.000	0.000	0.000	0.000
57	A	360	GLU	0	0.049	-0.125	40.045	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	360	GLU	-1	-0.879	-0.776	40.304	0.072	0.072	0.000	0.000	0.000	0.000
59	A	361	GLU	0	0.105	-0.087	41.433	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	361	GLU	-1	-0.924	-0.795	41.553	0.036	0.036	0.000	0.000	0.000	0.000
61	A	362	THR	0	0.024	-0.110	42.821	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	362	THR	0	-0.084	0.055	42.447	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	363	LYS	0	0.030	-0.110	44.433	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	363	LYS	1	0.724	0.987	42.158	-0.068	-0.068	0.000	0.000	0.000	0.000
65	A	364	GLY	0	0.031	-0.091	45.976	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	365	ARG	0	0.134	0.044	47.240	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	365	ARG	1	0.717	0.982	44.208	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	366	TYR	0	0.065	-0.118	48.907	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	366	TYR	0	-0.078	0.089	47.262	0.000	0.000	0.000	0.000	0.000	0.000
70	A	367	CYS	0	0.160	-0.091	50.423	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	367	CYS	0	-0.128	0.101	50.785	0.001	0.001	0.000	0.000	0.000	0.000
72	A	368	MET	0	0.057	-0.103	51.881	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	368	MET	0	-0.089	0.091	51.335	0.001	0.001	0.000	0.000	0.000	0.000
74	A	369	GLN	0	0.115	-0.066	53.245	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	369	GLN	0	-0.099	0.065	51.760	0.001	0.001	0.000	0.000	0.000	0.000
76	A	370	LEU	0	0.117	-0.092	54.825	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	370	LEU	0	-0.120	0.097	55.483	0.000	0.000	0.000	0.000	0.000	0.000
78	A	371	ALA	0	0.098	-0.101	56.376	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	371	ALA	0	-0.078	0.108	56.878	0.000	0.000	0.000	0.000	0.000	0.000
80	A	372	GLN	0	0.124	-0.063	57.893	0.000	0.000	0.000	0.000	0.000	0.000
81	A	372	GLN	0	-0.107	0.064	55.940	0.001	0.001	0.000	0.000	0.000	0.000
82	A	373	ILE	0	0.051	-0.097	59.511	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	373	ILE	0	-0.103	0.083	59.066	0.000	0.000	0.000	0.000	0.000	0.000
84	A	374	GLN	0	0.096	-0.084	60.914	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	374	GLN	0	-0.097	0.066	60.073	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	375	GLU	0	0.140	-0.076	62.347	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	375	GLU	-1	-1.038	-0.851	62.253	0.026	0.026	0.000	0.000	0.000	0.000
88	A	376	MET	0	0.084	-0.096	64.016	0.000	0.000	0.000	0.000	0.000	0.000
89	A	376	MET	0	-0.118	0.069	62.829	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	377	ILE	0	0.045	-0.090	65.483	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	377	ILE	0	-0.110	0.088	64.099	0.000	0.000	0.000	0.000	0.000	0.000
92	A	378	GLY	0	0.066	-0.084	66.849	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	379	SER	0	0.063	0.019	68.385	0.000	0.000	0.000	0.000	0.000	0.000
94	A	379	SER	0	-0.057	0.053	67.831	0.000	0.000	0.000	0.000	0.000	0.000
95	A	380	VAL	0	0.086	-0.079	70.132	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	380	VAL	0	-0.125	0.085	70.197	0.000	0.000	0.000	0.000	0.000	0.000
97	A	381	GLU	0	0.037	-0.139	71.390	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	381	GLU	-1	-1.003	-0.850	69.719	0.022	0.022	0.000	0.000	0.000	0.000
99	A	382	GLU	0	0.078	-0.123	72.846	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	382	GLU	-1	-0.993	-0.828	72.370	0.022	0.022	0.000	0.000	0.000	0.000
101	A	383	GLN	0	0.090	-0.098	74.412	0.000	0.000	0.000	0.000	0.000	0.000
102	A	383	GLN	0	-0.117	0.087	74.501	0.000	0.000	0.000	0.000	0.000	0.000
103	A	384	LEU	0	0.070	-0.115	75.912	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	384	LEU	0	-0.137	0.084	76.229	0.000	0.000	0.000	0.000	0.000	0.000
105	A	385	ALA	0	0.074	-0.125	77.180	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	385	ALA	0	-0.072	0.113	77.309	0.000	0.000	0.000	0.000	0.000	0.000
107	A	386	GLN	0	0.095	-0.095	78.826	0.000	0.000	0.000	0.000	0.000	0.000
108	A	386	GLN	0	-0.139	0.068	79.418	0.001	0.001	0.000	0.000	0.000	0.000
109	A	387	LEU	0	0.142	-0.085	80.530	0.000	0.000	0.000	0.000	0.000	0.000
110	A	387	LEU	0	-0.111	0.098	80.974	0.000	0.000	0.000	0.000	0.000	0.000
111	A	388	ARG	0	0.045	-0.117	81.728	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	388	ARG	1	0.860	1.058	79.104	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	389	CYS	0	0.138	-0.108	83.228	0.000	0.000	0.000	0.000	0.000	0.000
114	A	389	CYS	0	-0.122	0.116	83.493	0.000	0.000	0.000	0.000	0.000	0.000
115	A	390	GLU	0	0.050	-0.132	84.948	0.000	0.000	0.000	0.000	0.000	0.000
116	A	390	GLU	-1	-0.947	-0.797	84.203	0.014	0.014	0.000	0.000	0.000	0.000
117	A	391	MET	0	0.068	-0.098	86.336	0.000	0.000	0.000	0.000	0.000	0.000
118	A	391	MET	0	-0.134	0.063	85.362	0.000	0.000	0.000	0.000	0.000	0.000
119	A	392	GLU	0	0.093	-0.083	87.736	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	392	GLU	-1	-0.910	-0.792	88.170	0.013	0.013	0.000	0.000	0.000	0.000
121	A	393	GLN	0	0.078	-0.114	89.317	0.000	0.000	0.000	0.000	0.000	0.000
122	A	393	GLN	0	-0.162	0.062	89.580	0.000	0.000	0.000	0.000	0.000	0.000
123	A	394	GLN	0	0.167	-0.072	90.945	0.000	0.000	0.000	0.000	0.000	0.000
124	A	394	GLN	0	-0.148	0.080	91.471	0.000	0.000	0.000	0.000	0.000	0.000
125	A	395	ASN	0	0.066	-0.116	92.198	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	395	ASN	0	-0.152	0.049	90.475	0.000	0.000	0.000	0.000	0.000	0.000
127	A	396	GLN	0	0.091	-0.100	93.907	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	396	GLN	0	-0.131	0.075	92.144	0.000	0.000	0.000	0.000	0.000	0.000
129	A	397	GLU	0	0.037	-0.140	95.399	0.000	0.000	0.000	0.000	0.000	0.000
130	A	397	GLU	-1	-0.903	-0.791	93.421	0.012	0.012	0.000	0.000	0.000	0.000
131	A	398	TYR	0	0.123	-0.086	96.728	0.000	0.000	0.000	0.000	0.000	0.000
132	A	398	TYR	0	-0.103	0.097	96.970	0.000	0.000	0.000	0.000	0.000	0.000
133	A	399	LYS	0	0.093	-0.110	98.214	0.000	0.000	0.000	0.000	0.000	0.000
134	A	399	LYS	1	0.690	0.985	98.360	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	400	ILE	0	0.074	-0.102	99.961	0.000	0.000	0.000	0.000	0.000	0.000
136	A	400	ILE	0	-0.083	0.107	98.853	0.000	0.000	0.000	0.000	0.000	0.000
137	A	401	LEU	0	0.091	-0.111	101.399	0.000	0.000	0.000	0.000	0.000	0.000
138	A	401	LEU	0	-0.091	0.110	101.565	0.000	0.000	0.000	0.000	0.000	0.000
139	A	402	LEU	0	0.092	-0.109	102.633	0.000	0.000	0.000	0.000	0.000	0.000
140	A	402	LEU	0	-0.090	0.109	102.298	0.000	0.000	0.000	0.000	0.000	0.000
141	A	403	ASP	0	0.115	-0.099	104.378	0.000	0.000	0.000	0.000	0.000	0.000
142	A	403	ASP	-1	-0.892	-0.772	104.219	0.010	0.010	0.000	0.000	0.000	0.000
143	A	404	VAL	0	0.046	-0.108	106.150	0.000	0.000	0.000	0.000	0.000	0.000
144	A	404	VAL	0	-0.088	0.095	106.337	0.000	0.000	0.000	0.000	0.000	0.000
145	A	405	LYS	0	0.113	-0.084	107.140	0.000	0.000	0.000	0.000	0.000	0.000
146	A	405	LYS	1	0.732	0.990	106.952	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	406	THR	0	-0.010	-0.117	108.463	0.000	0.000	0.000	0.000	0.000	0.000
148	A	406	THR	0	-0.071	0.060	107.806	0.000	0.000	0.000	0.000	0.000	0.000
149	A	407	ARG	0	0.135	-0.078	110.243	0.000	0.000	0.000	0.000	0.000	0.000
150	A	407	ARG	1	0.813	1.042	110.026	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	408	LEU	0	0.059	-0.107	111.982	0.000	0.000	0.000	0.000	0.000	0.000
152	A	408	LEU	0	-0.086	0.107	110.758	0.000	0.000	0.000	0.000	0.000	0.000
153	A	409	GLU	0	0.101	-0.105	113.120	0.000	0.000	0.000	0.000	0.000	0.000
154	A	409	GLU	-1	-0.879	-0.780	111.196	0.007	0.007	0.000	0.000	0.000	0.000
155	A	410	GLN	0	0.051	-0.117	114.784	0.000	0.000	0.000	0.000	0.000	0.000
156	A	410	GLN	0	-0.081	0.099	114.279	0.000	0.000	0.000	0.000	0.000	0.000
157	A	411	GLU	0	0.101	-0.095	116.480	0.000	0.000	0.000	0.000	0.000	0.000
158	A	411	GLU	-1	-0.936	-0.798	115.518	0.008	0.008	0.000	0.000	0.000	0.000
159	A	412	ILE	0	0.115	-0.069	117.709	0.000	0.000	0.000	0.000	0.000	0.000
160	A	412	ILE	0	-0.094	0.089	115.872	0.000	0.000	0.000	0.000	0.000	0.000
161	A	413	ALA	0	0.087	-0.120	118.958	0.000	0.000	0.000	0.000	0.000	0.000
162	A	413	ALA	0	-0.080	0.111	119.148	0.000	0.000	0.000	0.000	0.000	0.000
163	A	414	THR	0	-0.052	-0.123	120.789	0.000	0.000	0.000	0.000	0.000	0.000
164	A	414	THR	0	-0.089	0.041	120.831	0.000	0.000	0.000	0.000	0.000	0.000
165	A	415	TYR	0	0.082	-0.088	122.406	0.000	0.000	0.000	0.000	0.000	0.000
166	A	415	TYR	0	-0.072	0.095	119.995	0.000	0.000	0.000	0.000	0.000	0.000
167	A	416	ARG	0	0.105	-0.064	123.436	0.000	0.000	0.000	0.000	0.000	0.000
168	A	416	ARG	1	0.879	1.049	119.112	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	417	ARG	0	0.160	-0.061	124.945	0.000	0.000	0.000	0.000	0.000	0.000
170	A	417	ARG	1	0.778	1.032	125.254	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	418	LEU	0	0.038	-0.112	126.857	0.000	0.000	0.000	0.000	0.000	0.000
172	A	418	LEU	0	-0.121	0.079	126.332	0.000	0.000	0.000	0.000	0.000	0.000
173	A	419	LEU	0	0.039	-0.085	128.439	0.000	0.000	0.000	0.000	0.000	0.000
174	A	419	LEU	0	-0.087	0.080	126.783	0.000	0.000	0.000	0.000	0.000	0.000
175	A	420	GLU	0	0.039	-0.114	130.220	0.000	0.000	0.000	0.000	0.000	0.000
176	A	420	GLU	-1	-1.004	-0.847	129.681	0.005	0.005	0.000	0.000	0.000	0.000
177	A	421	GLY	0	-0.068	-0.130	132.098	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:332:SER)