FMO DATABASE

FMODB ID: 9MVV2

Calculation Name: 3UTK-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UTK

Chain ID: A

ChEMBL ID:

UniProt ID: Q01567

Base Structure: X-ray

Registration Date: 2025-07-09

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	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	179
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-661023.401086
FMO2-HF: Nuclear repulsion	623968.438199
FMO2-HF: Total energy	-37054.962887
FMO2-MP2: Total energy	-37161.29157

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:38:VAL)

Summations of interaction energy for fragment #1(A:38:VAL)

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.
2.514	4.206	0.019	-0.577	-1.133	0.005

Interaction energy analysis for fragmet #1(A:38:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.161 / q_NPA : -0.002

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	40	ALA	0	0.195	0.025	3.837	-3.572	-2.570	-0.007	-0.650	-0.345	0.005
5	A	40	ALA	0	-0.054	0.100	7.627	0.177	0.177	0.000	0.000	0.000	0.000
6	A	41	ASN	0	0.049	-0.092	6.570	-0.208	-0.208	0.000	0.000	0.000	0.000
7	A	41	ASN	0	-0.098	0.071	7.958	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	42	GLU	0	0.102	-0.127	5.111	0.226	0.264	-0.002	-0.001	-0.035	0.000
9	A	42	GLU	-1	-0.951	-0.816	4.039	0.213	0.592	0.001	-0.104	-0.277	0.000
10	A	43	GLN	0	0.061	-0.105	5.270	0.040	0.051	-0.002	-0.006	-0.002	0.000
11	A	43	GLN	0	-0.102	0.098	3.139	2.634	2.666	0.005	0.250	-0.286	0.000
12	A	44	ILE	0	0.155	-0.093	5.872	0.309	0.358	-0.002	0.000	-0.047	0.000
13	A	44	ILE	0	-0.106	0.104	9.220	0.021	0.021	0.000	0.000	0.000	0.000
14	A	45	SER	0	0.019	-0.107	9.283	0.181	0.181	0.000	0.000	0.000	0.000
15	A	45	SER	0	-0.044	0.091	9.398	0.127	0.127	0.000	0.000	0.000	0.000
16	A	46	GLN	0	0.038	-0.091	8.055	0.430	0.430	0.000	0.000	0.000	0.000
17	A	46	GLN	0	-0.080	0.095	5.478	-0.509	-0.509	0.000	0.000	0.000	0.000
18	A	47	LEU	0	0.057	-0.116	9.392	0.209	0.209	0.000	0.000	0.000	0.000
19	A	47	LEU	0	-0.054	0.113	9.177	0.034	0.034	0.000	0.000	0.000	0.000
20	A	48	ALA	0	0.094	-0.087	11.364	0.145	0.145	0.000	0.000	0.000	0.000
21	A	48	ALA	0	-0.054	0.090	13.758	0.016	0.016	0.000	0.000	0.000	0.000
22	A	49	SER	0	0.080	-0.061	13.002	0.145	0.145	0.000	0.000	0.000	0.000
23	A	49	SER	0	-0.052	0.066	12.748	0.031	0.031	0.000	0.000	0.000	0.000
24	A	50	LEU	0	0.031	-0.119	13.571	0.133	0.133	0.000	0.000	0.000	0.000
25	A	50	LEU	0	-0.080	0.113	11.836	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	51	VAL	0	0.107	-0.094	15.156	0.093	0.093	0.000	0.000	0.000	0.000
27	A	51	VAL	0	-0.058	0.109	15.623	0.003	0.003	0.000	0.000	0.000	0.000
28	A	52	ALA	0	0.058	-0.131	17.352	0.067	0.067	0.000	0.000	0.000	0.000
29	A	52	ALA	0	-0.061	0.134	18.048	0.003	0.003	0.000	0.000	0.000	0.000
30	A	53	ALA	0	0.094	-0.107	18.159	0.074	0.074	0.000	0.000	0.000	0.000
31	A	53	ALA	0	-0.038	0.119	18.170	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	54	SER	0	-0.005	-0.118	19.325	0.058	0.058	0.000	0.000	0.000	0.000
33	A	54	SER	0	-0.065	0.066	18.713	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	55	LYS	0	0.143	-0.058	21.159	0.036	0.036	0.000	0.000	0.000	0.000
35	A	55	LYS	1	0.732	0.997	22.792	0.318	0.318	0.000	0.000	0.000	0.000
36	A	56	TYR	0	0.056	-0.090	22.805	0.036	0.036	0.000	0.000	0.000	0.000
37	A	56	TYR	0	-0.038	0.091	23.152	0.004	0.004	0.000	0.000	0.000	0.000
38	A	57	LEU	0	0.030	-0.115	23.808	0.035	0.035	0.000	0.000	0.000	0.000
39	A	57	LEU	0	-0.099	0.086	22.552	0.000	0.000	0.000	0.000	0.000	0.000
40	A	58	ARG	0	0.128	-0.060	25.476	0.025	0.025	0.000	0.000	0.000	0.000
41	A	58	ARG	1	0.749	0.993	25.292	0.315	0.315	0.000	0.000	0.000	0.000
42	A	59	VAL	0	-0.006	-0.102	27.295	0.018	0.018	0.000	0.000	0.000	0.000
43	A	59	VAL	0	-0.117	0.063	27.632	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	60	GLN	0	0.095	-0.088	28.187	0.018	0.018	0.000	0.000	0.000	0.000
45	A	60	GLN	0	-0.115	0.068	27.904	0.016	0.016	0.000	0.000	0.000	0.000
46	A	61	CYS	0	0.033	-0.079	28.663	0.021	0.021	0.000	0.000	0.000	0.000
47	A	61	CYS	0	-0.263	0.163	27.739	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	62	GLU	0	0.111	-0.078	29.907	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	62	GLU	-1	-0.995	-0.865	33.306	-0.179	-0.179	0.000	0.000	0.000	0.000
50	A	63	ARG	0	0.097	-0.077	28.120	0.015	0.015	0.000	0.000	0.000	0.000
51	A	63	ARG	1	0.682	0.963	25.890	0.281	0.281	0.000	0.000	0.000	0.000
52	A	64	SER	0	0.090	-0.105	28.864	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	64	SER	0	-0.035	0.090	32.982	0.002	0.002	0.000	0.000	0.000	0.000
54	A	65	ASP	0	0.039	-0.096	30.184	0.005	0.005	0.000	0.000	0.000	0.000
55	A	65	ASP	-1	-0.851	-0.788	28.621	-0.272	-0.272	0.000	0.000	0.000	0.000
56	A	66	LEU	0	-0.024	-0.123	26.027	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	66	LEU	0	-0.079	0.092	23.768	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	67	PRO	0	0.005	-0.084	24.219	0.016	0.016	0.000	0.000	0.000	0.000
59	A	68	ASP	0	0.113	0.022	25.995	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.873	-0.821	26.395	-0.329	-0.329	0.000	0.000	0.000	0.000
61	A	69	ASP	0	0.124	-0.135	23.333	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	69	ASP	-1	-0.874	-0.780	23.384	-0.347	-0.347	0.000	0.000	0.000	0.000
63	A	70	GLY	0	-0.023	-0.091	22.083	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	71	THR	0	0.013	-0.014	22.128	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	71	THR	0	0.013	0.096	23.282	0.007	0.007	0.000	0.000	0.000	0.000
66	A	72	ILE	0	0.082	-0.094	20.525	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	72	ILE	0	-0.087	0.118	18.924	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	73	LEU	0	0.118	-0.114	17.888	-0.089	-0.089	0.000	0.000	0.000	0.000
69	A	73	LEU	0	-0.110	0.115	17.474	0.004	0.004	0.000	0.000	0.000	0.000
70	A	74	LYS	0	0.110	-0.095	17.165	-0.107	-0.107	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.854	1.076	20.228	0.429	0.429	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.014	-0.117	17.786	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	75	THR	0	-0.014	0.095	17.011	0.019	0.019	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.065	-0.070	14.091	-0.064	-0.064	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.032	0.092	13.521	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.030	-0.096	12.816	-0.242	-0.242	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.070	0.090	14.647	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.119	-0.076	13.593	-0.127	-0.127	0.000	0.000	0.000	0.000
79	A	78	ASN	0	-0.095	0.077	16.832	0.006	0.006	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.122	-0.084	12.693	0.022	0.022	0.000	0.000	0.000	0.000
81	A	79	VAL	0	-0.098	0.094	10.564	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.061	-0.109	9.302	-0.210	-0.210	0.000	0.000	0.000	0.000
83	A	80	ALA	0	-0.066	0.101	9.642	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	81	VAL	0	0.065	-0.103	9.884	-0.286	-0.286	0.000	0.000	0.000	0.000
85	A	81	VAL	0	-0.086	0.104	13.952	0.032	0.032	0.000	0.000	0.000	0.000
86	A	82	GLN	0	0.048	-0.106	12.418	0.028	0.028	0.000	0.000	0.000	0.000
87	A	82	GLN	0	-0.091	0.097	13.022	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	83	LYS	0	-0.007	-0.118	8.101	0.293	0.293	0.000	0.000	0.000	0.000
89	A	83	LYS	1	0.823	1.051	6.250	2.639	2.639	0.000	0.000	0.000	0.000
90	A	84	GLY	0	0.007	-0.091	7.902	-0.262	-0.262	0.000	0.000	0.000	0.000
91	A	85	TRP	0	0.043	-0.019	7.176	0.080	0.080	0.000	0.000	0.000	0.000
92	A	85	TRP	0	-0.087	0.081	3.847	-0.793	-0.612	0.026	-0.066	-0.141	0.000
93	A	86	ASP	0	0.135	-0.097	8.050	0.321	0.321	0.000	0.000	0.000	0.000
94	A	86	ASP	-1	-0.960	-0.813	9.550	-0.796	-0.796	0.000	0.000	0.000	0.000
95	A	87	THR	0	-0.048	-0.116	10.248	-0.142	-0.142	0.000	0.000	0.000	0.000
96	A	87	THR	0	-0.010	0.082	11.914	0.011	0.011	0.000	0.000	0.000	0.000
97	A	88	GLY	0	0.009	-0.091	12.666	0.124	0.124	0.000	0.000	0.000	0.000
98	A	89	ARG	0	0.012	-0.007	11.947	0.141	0.141	0.000	0.000	0.000	0.000
99	A	89	ARG	1	0.884	1.065	9.472	0.516	0.516	0.000	0.000	0.000	0.000
100	A	90	TYR	0	0.038	-0.113	12.662	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	90	TYR	0	0.002	0.118	7.512	0.090	0.090	0.000	0.000	0.000	0.000
102	A	91	GLN	0	0.082	-0.102	13.391	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	91	GLN	0	-0.031	0.116	16.076	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	92	SER	0	0.001	-0.092	15.507	0.058	0.058	0.000	0.000	0.000	0.000
105	A	92	SER	0	-0.034	0.084	14.498	0.003	0.003	0.000	0.000	0.000	0.000
106	A	93	LEU	0	0.063	-0.082	15.082	0.009	0.009	0.000	0.000	0.000	0.000
107	A	93	LEU	0	-0.072	0.109	13.070	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	94	PRO	0	0.075	-0.086	15.806	0.012	0.012	0.000	0.000	0.000	0.000
109	A	95	GLN	0	0.155	0.014	19.323	0.009	0.009	0.000	0.000	0.000	0.000
110	A	95	GLN	0	-0.099	0.096	20.488	0.006	0.006	0.000	0.000	0.000	0.000
111	A	96	LEU	0	0.034	-0.136	16.526	0.062	0.062	0.000	0.000	0.000	0.000
112	A	96	LEU	0	-0.056	0.138	13.809	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	97	SER	0	0.047	-0.092	17.585	0.016	0.016	0.000	0.000	0.000	0.000
114	A	97	SER	0	-0.037	0.050	16.941	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	98	GLU	0	0.110	-0.088	18.308	0.007	0.007	0.000	0.000	0.000	0.000
116	A	98	GLU	-1	-0.896	-0.778	22.753	-0.308	-0.308	0.000	0.000	0.000	0.000
117	A	99	ASN	0	0.065	-0.088	21.065	0.030	0.030	0.000	0.000	0.000	0.000
118	A	99	ASN	0	-0.094	0.073	20.141	0.016	0.016	0.000	0.000	0.000	0.000
119	A	100	LEU	0	0.054	-0.106	18.284	0.055	0.055	0.000	0.000	0.000	0.000
120	A	100	LEU	0	-0.052	0.125	15.018	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	101	TYR	0	0.143	-0.061	19.728	0.016	0.016	0.000	0.000	0.000	0.000
122	A	101	TYR	0	-0.072	0.097	21.968	0.004	0.004	0.000	0.000	0.000	0.000
123	A	102	GLN	0	0.047	-0.135	22.291	0.019	0.019	0.000	0.000	0.000	0.000
124	A	102	GLN	0	-0.123	0.092	24.682	0.019	0.019	0.000	0.000	0.000	0.000
125	A	103	GLY	0	-0.033	-0.117	22.582	0.027	0.027	0.000	0.000	0.000	0.000
126	A	104	LEU	0	0.071	0.025	22.730	0.029	0.029	0.000	0.000	0.000	0.000
127	A	104	LEU	0	-0.080	0.071	20.288	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	105	LEU	0	0.042	-0.117	23.667	0.016	0.016	0.000	0.000	0.000	0.000
129	A	105	LEU	0	-0.123	0.086	26.486	0.002	0.002	0.000	0.000	0.000	0.000
130	A	106	LYS	0	0.000	-0.092	26.590	0.015	0.015	0.000	0.000	0.000	0.000
131	A	106	LYS	1	0.855	1.040	27.367	0.153	0.153	0.000	0.000	0.000	0.000
132	A	107	ASP	0	0.045	-0.103	24.725	0.024	0.024	0.000	0.000	0.000	0.000
133	A	107	ASP	-1	-0.859	-0.785	23.402	-0.224	-0.224	0.000	0.000	0.000	0.000
134	A	108	GLY	0	-0.015	-0.112	26.229	0.012	0.012	0.000	0.000	0.000	0.000
135	A	109	THR	0	-0.008	-0.029	26.637	0.019	0.019	0.000	0.000	0.000	0.000
136	A	109	THR	0	-0.057	0.078	25.414	0.002	0.002	0.000	0.000	0.000	0.000
137	A	110	PRO	0	-0.025	-0.092	28.039	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	111	LYS	0	0.228	0.038	29.427	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	111	LYS	1	0.851	1.081	30.090	0.166	0.166	0.000	0.000	0.000	0.000
140	A	112	ALA	0	0.072	-0.114	29.453	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	112	ALA	0	-0.062	0.115	32.999	0.003	0.003	0.000	0.000	0.000	0.000
142	A	113	THR	0	0.011	-0.092	29.188	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	113	THR	0	-0.028	0.080	27.267	0.005	0.005	0.000	0.000	0.000	0.000
144	A	114	GLN	0	0.142	-0.106	25.342	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	114	GLN	0	-0.061	0.146	22.078	0.013	0.013	0.000	0.000	0.000	0.000
146	A	115	CYS	0	0.038	-0.146	25.053	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	116	SER	0	0.068	-0.053	26.602	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	116	SER	0	-0.042	0.068	28.552	0.000	0.000	0.000	0.000	0.000	0.000
149	A	117	SER	0	0.022	-0.062	23.988	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	117	SER	0	-0.044	0.058	22.539	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	118	PHE	0	0.048	-0.110	21.589	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	118	PHE	0	-0.021	0.100	19.115	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	119	ASN	0	0.103	-0.068	22.396	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	119	ASN	0	-0.087	0.080	26.630	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	120	ARG	0	0.111	-0.068	24.357	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	120	ARG	1	0.846	1.053	22.651	0.226	0.226	0.000	0.000	0.000	0.000
157	A	121	THR	0	-0.043	-0.130	19.784	0.011	0.011	0.000	0.000	0.000	0.000
158	A	121	THR	0	-0.051	0.063	18.786	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	122	MET	0	0.067	-0.060	18.568	-0.047	-0.047	0.000	0.000	0.000	0.000
160	A	122	MET	0	-0.100	0.107	17.606	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	123	THR	0	0.034	-0.077	19.596	-0.045	-0.045	0.000	0.000	0.000	0.000
162	A	123	THR	0	0.009	0.072	21.574	0.006	0.006	0.000	0.000	0.000	0.000
163	A	124	PRO	0	0.052	-0.068	16.413	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	125	PHE	0	0.121	0.038	16.838	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	125	PHE	0	-0.060	0.086	14.685	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	126	LEU	0	0.056	-0.118	17.472	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	126	LEU	0	-0.098	0.084	20.732	0.009	0.009	0.000	0.000	0.000	0.000
168	A	127	ASP	0	0.078	-0.126	20.960	0.023	0.023	0.000	0.000	0.000	0.000
169	A	127	ASP	-1	-1.000	-0.838	20.599	-0.380	-0.380	0.000	0.000	0.000	0.000
170	A	128	ALA	0	0.105	-0.107	18.028	0.054	0.054	0.000	0.000	0.000	0.000
171	A	128	ALA	0	-0.068	0.118	17.539	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	129	MET	0	0.088	-0.132	19.527	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	129	MET	0	-0.137	0.126	19.885	0.020	0.020	0.000	0.000	0.000	0.000
174	A	130	ARG	0	0.104	-0.094	21.572	0.018	0.018	0.000	0.000	0.000	0.000
175	A	130	ARG	1	0.870	1.071	24.627	0.305	0.305	0.000	0.000	0.000	0.000
176	A	131	THR	0	-0.079	-0.104	22.574	0.035	0.035	0.000	0.000	0.000	0.000
177	A	131	THR	0	-0.068	0.054	21.155	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	132	VAL	0	-0.084	-0.127	22.246	0.035	0.035	0.000	0.000	0.000	0.000
179	A	132	VAL	0	0.006	0.025	20.098	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:VAL)