FMO DATABASE

FMODB ID: 9LRG2

Calculation Name: 1A59-A-Xray547

Preferred Name:

Target Type:

Ligand Name: coenzyme a | citric acid

Ligand 3-letter code: COA | CIT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A59

Chain ID: A

ChEMBL ID:

UniProt ID: O34002

Base Structure: X-ray

Registration Date: 2025-09-02

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	377
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6220329.479135
FMO2-HF: Nuclear repulsion	6072932.693692
FMO2-HF: Total energy	-147396.785443
FMO2-MP2: Total energy	-147822.716306

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
8.964	12.332	0.122	-1.548	-1.942	-0.005

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.033

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	4	THR	0	0.001	-0.002	3.267	-0.541	1.162	0.080	-0.836	-0.947	0.000
4	A	5	ILE	0	0.009	0.008	4.494	0.729	0.884	-0.001	-0.006	-0.148	0.000
367	A	368	GLU	-1	-0.874	-0.945	3.308	6.154	7.664	0.043	-0.706	-0.847	-0.005
5	A	6	HIS	0	0.070	0.035	6.974	0.754	0.754	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.962	0.968	10.615	-0.494	-0.494	0.000	0.000	0.000	0.000
7	A	8	GLY	0	-0.026	-0.008	12.344	-0.063	-0.063	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.045	0.026	14.421	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.049	-0.022	15.115	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.021	0.009	15.459	-0.169	-0.169	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.039	-0.012	14.330	-0.117	-0.117	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.003	-0.003	17.175	0.181	0.181	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.050	-0.031	19.218	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.802	-0.873	20.179	-0.634	-0.634	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.037	-0.023	23.653	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.041	-0.061	26.987	0.055	0.055	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.033	-0.011	30.006	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.055	0.004	32.325	0.029	0.029	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.029	-0.065	32.398	0.018	0.018	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.943	0.991	31.301	0.449	0.449	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.018	0.010	28.740	0.029	0.029	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.021	-0.003	29.390	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.027	-0.020	27.251	0.053	0.053	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.907	-0.938	28.819	-0.526	-0.526	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.026	-0.024	31.383	0.031	0.031	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.023	-0.002	33.521	0.006	0.006	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.025	-0.004	33.959	0.021	0.021	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.006	-0.018	33.275	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.047	0.002	35.281	0.013	0.013	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.009	-0.031	35.850	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.888	0.931	35.883	0.299	0.299	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.013	0.022	38.083	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.037	0.015	39.631	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.009	-0.010	40.109	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.020	0.010	38.216	0.016	0.016	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.023	-0.024	38.848	0.011	0.011	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.940	-0.969	43.334	-0.198	-0.198	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.001	-0.009	41.672	0.011	0.011	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.031	-0.024	43.804	0.011	0.011	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.008	0.000	45.769	0.011	0.011	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.909	0.958	48.798	0.168	0.168	0.000	0.000	0.000	0.000
42	A	43	CYS	0	-0.052	-0.003	47.095	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	SER	0	0.061	0.028	49.120	0.006	0.006	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.029	-0.004	41.938	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.797	-0.908	45.837	-0.083	-0.083	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.047	0.035	47.501	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.002	0.004	41.948	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.014	-0.005	42.611	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	50	TYR	0	-0.026	-0.017	43.074	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.004	0.012	41.604	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.044	-0.038	37.187	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	53	TRP	0	-0.028	-0.024	38.927	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.027	-0.022	41.004	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.086	-0.036	40.126	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.863	-0.930	41.906	-0.252	-0.252	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.038	-0.026	45.298	0.011	0.011	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.041	0.005	47.622	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.023	0.004	50.479	0.011	0.011	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.856	-0.944	54.075	-0.112	-0.112	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.085	-0.042	56.907	0.009	0.009	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.821	-0.906	51.080	-0.153	-0.153	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.025	0.014	51.231	0.004	0.004	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.951	0.978	53.396	0.084	0.084	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.033	-0.018	54.155	0.007	0.007	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.007	0.006	46.332	0.006	0.006	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.026	0.005	51.759	0.006	0.006	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.003	0.000	53.522	0.009	0.009	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.025	0.009	48.797	0.007	0.007	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.788	-0.879	49.356	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.859	0.926	51.424	0.060	0.060	0.000	0.000	0.000	0.000
71	A	72	SER	0	0.022	-0.001	54.641	0.007	0.007	0.000	0.000	0.000	0.000
72	A	73	HIS	1	0.796	0.894	50.320	0.050	0.050	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.770	0.866	50.886	0.041	0.041	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.854	0.931	51.730	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.002	0.024	48.653	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.808	-0.920	49.591	0.043	0.043	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.934	-0.957	51.580	0.056	0.056	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.013	-0.012	49.734	0.014	0.014	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.030	-0.011	46.059	0.011	0.011	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.857	0.927	48.139	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.019	0.012	50.645	0.007	0.007	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.030	-0.025	45.543	0.011	0.011	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.019	-0.018	46.103	0.011	0.011	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.784	-0.861	47.558	0.096	0.096	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.046	-0.009	47.923	0.007	0.007	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.051	-0.008	42.881	0.017	0.017	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.017	0.010	45.789	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.071	0.033	46.519	0.003	0.003	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.018	0.008	45.920	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	91	CYS	0	-0.091	-0.020	41.682	0.010	0.010	0.000	0.000	0.000	0.000
91	A	92	HIS	0	0.054	0.000	37.947	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.111	0.049	40.547	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	MET	0	-0.028	0.004	34.784	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.861	-0.913	36.303	0.226	0.226	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.019	0.023	38.545	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.008	0.011	39.199	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.868	0.929	33.614	-0.213	-0.213	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.019	-0.027	38.027	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.030	0.015	40.877	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.008	-0.004	38.511	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.015	-0.002	38.571	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.008	-0.005	40.023	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.011	-0.006	43.072	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.012	-0.004	40.839	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.061	-0.031	41.900	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.006	-0.002	43.159	0.003	0.003	0.000	0.000	0.000	0.000
107	A	108	HIS	0	-0.004	0.013	44.165	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.003	-0.007	45.624	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.838	0.904	44.919	0.060	0.060	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.053	0.046	41.317	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.005	-0.025	39.221	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.803	-0.859	39.546	-0.107	-0.107	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.012	-0.007	35.923	0.006	0.006	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.011	-0.016	38.324	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.022	-0.012	39.464	0.009	0.009	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.925	-0.948	41.295	-0.105	-0.105	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.015	0.015	42.877	0.009	0.009	0.000	0.000	0.000	0.000
118	A	119	ASN	0	0.014	-0.012	37.220	0.029	0.029	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.069	0.031	41.096	0.005	0.005	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.887	-0.946	43.219	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.820	0.906	40.103	0.068	0.068	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.004	0.000	40.584	0.011	0.011	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.031	-0.016	42.106	0.005	0.005	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.035	-0.008	45.595	0.011	0.011	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.030	-0.016	39.569	0.010	0.010	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.040	-0.026	42.255	0.008	0.008	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.036	0.022	44.456	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.024	-0.013	46.317	0.009	0.009	0.000	0.000	0.000	0.000
129	A	130	PHE	0	-0.015	-0.015	41.100	0.012	0.012	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.024	0.001	45.370	0.011	0.011	0.000	0.000	0.000	0.000
131	A	132	SER	0	0.036	0.001	47.512	0.006	0.006	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.055	-0.019	44.019	0.010	0.010	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.052	-0.023	43.704	0.011	0.011	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.021	0.024	46.327	0.008	0.008	0.000	0.000	0.000	0.000
135	A	136	TYR	0	-0.027	-0.064	50.069	0.004	0.004	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.726	-0.863	45.141	0.117	0.117	0.000	0.000	0.000	0.000
137	A	138	GLN	0	0.054	0.029	48.308	0.008	0.008	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.829	0.914	49.438	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.815	0.901	46.684	-0.110	-0.110	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.699	0.831	43.873	-0.119	-0.119	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.771	0.859	51.169	-0.055	-0.055	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.038	-0.007	54.184	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.905	-0.948	55.790	0.049	0.049	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.944	-0.979	55.989	0.060	0.060	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.048	-0.029	53.530	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.021	0.019	55.766	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.810	-0.901	55.906	0.019	0.019	0.000	0.000	0.000	0.000
148	A	149	PRO	0	-0.010	-0.020	54.290	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.747	0.849	56.682	0.014	0.014	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.902	-0.961	57.738	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.864	-0.904	59.038	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.010	0.009	56.767	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.849	-0.920	53.454	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	155	TYR	0	0.030	-0.007	44.575	0.008	0.008	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.026	-0.015	49.565	0.007	0.007	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.023	-0.001	50.927	0.008	0.008	0.000	0.000	0.000	0.000
157	A	158	ASN	0	0.015	-0.018	52.257	0.008	0.008	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.018	0.010	45.462	0.008	0.008	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.022	0.004	50.631	0.009	0.009	0.000	0.000	0.000	0.000
160	A	161	TRP	0	0.026	0.018	53.274	0.006	0.006	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.022	0.011	51.237	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.045	-0.036	50.607	0.009	0.009	0.000	0.000	0.000	0.000
163	A	164	PHE	0	-0.033	-0.030	51.273	0.009	0.009	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.008	0.006	56.221	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.983	-0.982	58.738	0.010	0.010	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.873	-0.922	58.400	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.006	0.000	55.610	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.045	0.024	57.576	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	170	PRO	0	0.022	0.001	56.695	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.826	-0.926	55.045	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.032	-0.016	52.768	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	VAL	0	0.047	0.016	51.704	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.970	-0.965	51.201	-0.078	-0.078	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.018	-0.004	48.985	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.001	-0.002	46.601	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	ASN	0	0.046	0.027	46.381	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.020	-0.010	44.951	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.041	-0.038	42.922	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	180	MET	0	-0.015	0.005	41.657	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.007	0.008	41.405	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.059	-0.027	39.621	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.004	-0.037	36.096	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.027	0.043	36.651	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.697	-0.834	32.640	-0.267	-0.267	0.000	0.000	0.000	0.000
185	A	186	HIS	0	-0.086	-0.053	30.602	0.018	0.018	0.000	0.000	0.000	0.000
186	A	187	SER	0	0.041	0.042	27.892	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.019	0.003	23.386	0.054	0.054	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.081	-0.041	24.356	0.035	0.035	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.033	0.004	24.189	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.023	0.016	25.178	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.019	0.004	28.443	0.011	0.011	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.008	-0.003	20.034	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.042	-0.033	25.251	0.013	0.013	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.030	0.019	26.174	0.010	0.010	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.840	0.911	26.154	0.418	0.418	0.000	0.000	0.000	0.000
196	A	197	VAL	0	0.007	0.001	22.210	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.025	0.011	25.010	0.009	0.009	0.000	0.000	0.000	0.000
198	A	199	THR	0	0.011	-0.014	28.115	0.009	0.009	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.054	-0.019	24.803	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.080	-0.043	25.867	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.043	-0.018	27.843	0.015	0.015	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.021	0.006	30.921	0.020	0.020	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.775	-0.859	32.752	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.019	0.004	34.761	0.007	0.007	0.000	0.000	0.000	0.000
205	A	206	HIS	0	0.064	0.041	36.004	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	SER	0	-0.044	-0.035	33.379	0.027	0.027	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.014	-0.010	31.441	0.019	0.019	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.001	-0.006	31.903	0.006	0.006	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.034	-0.029	34.164	0.017	0.017	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.012	-0.009	30.289	0.028	0.028	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.031	-0.015	29.903	0.019	0.019	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.033	0.005	30.953	0.006	0.006	0.000	0.000	0.000	0.000
213	A	214	GLY	0	-0.038	-0.015	31.062	0.015	0.015	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.030	-0.018	27.122	0.024	0.024	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.030	-0.017	28.661	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.845	0.924	31.366	-0.228	-0.228	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.016	0.016	28.904	0.019	0.019	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.049	0.010	29.459	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.070	-0.049	23.895	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	221	HIS	0	-0.041	0.000	27.406	-0.056	-0.056	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.116	0.050	29.415	0.003	0.003	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.067	0.044	32.505	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.104	-0.061	32.078	0.015	0.015	0.000	0.000	0.000	0.000
224	A	225	ASN	0	0.010	-0.018	33.976	0.019	0.019	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.756	-0.834	37.452	0.149	0.149	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.031	-0.027	35.178	0.006	0.006	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.027	0.001	36.383	0.006	0.006	0.000	0.000	0.000	0.000
228	A	229	MET	0	0.001	0.016	38.610	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	230	HIS	1	0.801	0.855	39.106	-0.136	-0.136	0.000	0.000	0.000	0.000
230	A	231	THR	0	0.003	0.005	38.184	0.008	0.008	0.000	0.000	0.000	0.000
231	A	232	PHE	0	-0.024	-0.034	40.551	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.818	-0.864	43.765	0.104	0.104	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.939	-0.957	39.755	0.184	0.184	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.061	-0.022	41.492	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.007	0.004	45.432	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.039	0.015	48.336	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.812	0.900	50.133	-0.088	-0.088	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.937	0.942	53.820	-0.038	-0.038	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.942	-0.944	56.513	0.041	0.041	0.000	0.000	0.000	0.000
240	A	241	GLU	-1	-0.769	-0.867	51.709	0.064	0.064	0.000	0.000	0.000	0.000
241	A	242	SER	0	0.026	0.015	54.948	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	243	LEU	0	0.063	0.024	49.231	0.006	0.006	0.000	0.000	0.000	0.000
243	A	244	ASP	0	-0.005	0.005	50.468	0.002	0.002	0.000	0.000	0.000	0.000
244	A	245	GLU	0	-0.011	-0.011	50.108	0.009	0.009	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.066	0.049	49.147	0.007	0.007	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.053	0.030	46.062	0.006	0.006	0.000	0.000	0.000	0.000
247	A	248	THR	0	-0.047	-0.032	45.161	0.005	0.005	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.770	0.863	45.302	-0.069	-0.069	0.000	0.000	0.000	0.000
249	A	250	SER	0	0.013	0.001	42.800	0.012	0.012	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.877	0.922	39.722	-0.043	-0.043	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.016	-0.004	40.526	0.009	0.009	0.000	0.000	0.000	0.000
252	A	253	TRP	0	0.034	0.008	36.201	0.007	0.007	0.000	0.000	0.000	0.000
253	A	254	MET	0	-0.005	0.007	35.908	0.011	0.011	0.000	0.000	0.000	0.000
254	A	255	VAL	0	-0.036	-0.025	36.049	0.011	0.011	0.000	0.000	0.000	0.000
255	A	256	ASP	-1	-0.874	-0.939	36.291	0.199	0.199	0.000	0.000	0.000	0.000
256	A	257	ALA	0	-0.033	-0.015	34.356	0.034	0.034	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.016	-0.017	31.614	0.029	0.029	0.000	0.000	0.000	0.000
258	A	259	ALA	0	-0.040	-0.016	31.385	0.026	0.026	0.000	0.000	0.000	0.000
259	A	260	GLN	0	-0.068	-0.043	32.074	0.053	0.053	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.857	0.932	26.938	-0.291	-0.291	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.951	0.999	27.942	-0.291	-0.291	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.912	0.952	23.148	-0.214	-0.214	0.000	0.000	0.000	0.000
263	A	264	VAL	0	0.061	0.034	29.761	0.017	0.017	0.000	0.000	0.000	0.000
264	A	265	MET	0	-0.024	-0.009	29.528	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.075	0.040	33.027	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	267	PHE	0	-0.002	0.012	32.196	-0.025	-0.025	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.002	0.007	28.693	0.014	0.014	0.000	0.000	0.000	0.000
268	A	269	HIS	0	0.063	0.033	27.558	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	270	ARG	1	0.856	0.928	18.645	0.274	0.274	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.045	0.015	23.428	-0.057	-0.057	0.000	0.000	0.000	0.000
271	A	272	TYR	0	0.011	0.019	25.609	-0.024	-0.024	0.000	0.000	0.000	0.000
272	A	273	LYS	1	0.822	0.908	23.420	0.373	0.373	0.000	0.000	0.000	0.000
273	A	274	ASN	0	0.014	0.008	28.601	0.035	0.035	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.035	0.015	32.128	0.025	0.025	0.000	0.000	0.000	0.000
275	A	276	ASP	-1	-0.780	-0.855	33.289	-0.185	-0.185	0.000	0.000	0.000	0.000
276	A	277	SER	0	-0.002	-0.010	34.400	0.021	0.021	0.000	0.000	0.000	0.000
277	A	278	ARG	1	0.827	0.885	32.474	0.174	0.174	0.000	0.000	0.000	0.000
278	A	279	VAL	0	0.004	0.025	36.787	0.014	0.014	0.000	0.000	0.000	0.000
279	A	280	PRO	0	-0.002	-0.006	39.163	0.013	0.013	0.000	0.000	0.000	0.000
280	A	281	THR	0	0.011	0.005	42.075	0.008	0.008	0.000	0.000	0.000	0.000
281	A	282	MET	0	0.041	0.027	41.318	0.006	0.006	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.802	0.903	42.988	0.064	0.064	0.000	0.000	0.000	0.000
283	A	284	SER	0	-0.006	0.004	44.616	0.011	0.011	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.032	0.011	46.107	0.007	0.007	0.000	0.000	0.000	0.000
285	A	286	LEU	0	-0.014	0.008	44.650	0.008	0.008	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.807	-0.900	47.646	-0.043	-0.043	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.013	-0.008	50.319	0.005	0.005	0.000	0.000	0.000	0.000
288	A	289	MET	0	-0.003	0.009	50.277	0.006	0.006	0.000	0.000	0.000	0.000
289	A	290	ILE	0	-0.043	-0.025	49.527	0.007	0.007	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.925	0.955	52.806	0.042	0.042	0.000	0.000	0.000	0.000
291	A	292	HIS	0	-0.032	-0.010	55.163	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	TYR	0	0.001	-0.010	53.270	0.004	0.004	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.938	-0.952	56.898	0.004	0.004	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.887	0.952	51.232	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	296	PRO	0	0.036	0.005	52.980	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.817	-0.906	52.529	0.023	0.023	0.000	0.000	0.000	0.000
297	A	298	MET	0	-0.008	0.005	47.756	0.008	0.008	0.000	0.000	0.000	0.000
298	A	299	LEU	0	0.005	-0.001	47.797	0.002	0.002	0.000	0.000	0.000	0.000
299	A	300	GLY	0	-0.021	-0.010	47.861	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	301	LEU	0	-0.027	-0.016	45.422	0.001	0.001	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.004	0.010	41.236	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	303	ASN	0	0.054	0.015	42.774	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	304	GLY	0	-0.005	0.001	43.487	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	305	LEU	0	0.007	0.002	37.868	0.004	0.004	0.000	0.000	0.000	0.000
305	A	306	GLU	-1	-0.886	-0.962	38.412	-0.046	-0.046	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.001	0.005	38.508	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	308	ALA	0	0.009	0.008	39.468	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	309	MET	0	0.021	0.002	31.899	0.016	0.016	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.847	-0.901	34.429	-0.134	-0.134	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.881	-0.932	35.573	0.003	0.003	0.000	0.000	0.000	0.000
311	A	312	ALA	0	-0.040	-0.026	35.137	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.852	0.917	27.022	-0.034	-0.034	0.000	0.000	0.000	0.000
313	A	314	GLN	0	-0.041	0.005	30.461	-0.019	-0.019	0.000	0.000	0.000	0.000
314	A	315	ILE	0	-0.096	-0.031	28.033	-0.026	-0.026	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.914	0.939	31.575	0.181	0.181	0.000	0.000	0.000	0.000
316	A	317	PRO	0	0.042	0.025	32.989	0.003	0.003	0.000	0.000	0.000	0.000
317	A	318	ASN	0	-0.071	-0.057	31.007	-0.019	-0.019	0.000	0.000	0.000	0.000
318	A	319	LEU	0	0.042	-0.002	34.340	0.014	0.014	0.000	0.000	0.000	0.000
319	A	320	ASP	-1	-0.796	-0.892	33.663	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	321	TYR	0	-0.055	-0.035	36.766	0.021	0.021	0.000	0.000	0.000	0.000
321	A	322	PRO	0	-0.041	-0.012	38.396	0.010	0.010	0.000	0.000	0.000	0.000
322	A	323	ALA	0	0.036	0.035	39.643	0.005	0.005	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.040	0.029	40.685	0.005	0.005	0.000	0.000	0.000	0.000
324	A	325	PRO	0	-0.001	-0.018	42.035	0.005	0.005	0.000	0.000	0.000	0.000
325	A	326	THR	0	-0.004	-0.015	44.754	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	327	TYR	0	0.033	-0.007	41.480	0.001	0.001	0.000	0.000	0.000	0.000
327	A	328	ASN	0	0.019	0.006	46.329	0.000	0.000	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.069	-0.034	48.086	0.003	0.003	0.000	0.000	0.000	0.000
329	A	330	MET	0	-0.059	-0.019	48.294	0.000	0.000	0.000	0.000	0.000	0.000
330	A	331	GLY	0	0.022	0.038	51.071	0.000	0.000	0.000	0.000	0.000	0.000
331	A	332	PHE	0	-0.011	-0.009	47.101	0.003	0.003	0.000	0.000	0.000	0.000
332	A	333	ASP	-1	-0.803	-0.868	47.584	0.077	0.077	0.000	0.000	0.000	0.000
333	A	334	THR	0	-0.019	-0.041	42.104	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	335	GLU	-1	-0.928	-0.967	41.453	0.112	0.112	0.000	0.000	0.000	0.000
335	A	336	MET	0	-0.041	-0.022	41.497	0.006	0.006	0.000	0.000	0.000	0.000
336	A	337	PHE	0	0.005	0.003	40.760	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	338	THR	0	-0.011	-0.007	35.142	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	339	PRO	0	0.023	-0.008	38.314	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	340	LEU	0	0.008	0.034	40.539	-0.012	-0.012	0.000	0.000	0.000	0.000
340	A	341	PHE	0	-0.024	0.007	33.121	-0.019	-0.019	0.000	0.000	0.000	0.000
341	A	342	ILE	0	-0.031	-0.027	36.590	-0.016	-0.016	0.000	0.000	0.000	0.000
342	A	343	ALA	0	-0.012	-0.010	38.270	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	344	ALA	0	0.045	0.039	39.529	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	345	ARG	1	0.793	0.904	31.558	0.115	0.115	0.000	0.000	0.000	0.000
345	A	346	ILE	0	0.028	0.019	36.373	-0.015	-0.015	0.000	0.000	0.000	0.000
346	A	347	THR	0	0.000	0.017	38.288	-0.017	-0.017	0.000	0.000	0.000	0.000
347	A	348	GLY	0	0.055	0.027	35.296	-0.013	-0.013	0.000	0.000	0.000	0.000
348	A	349	TRP	0	-0.040	-0.037	31.359	-0.013	-0.013	0.000	0.000	0.000	0.000
349	A	350	THR	0	0.039	-0.009	33.799	-0.016	-0.016	0.000	0.000	0.000	0.000
350	A	351	ALA	0	0.009	0.026	35.840	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	352	HIS	0	-0.012	-0.035	29.843	-0.036	-0.036	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.048	-0.011	31.491	-0.019	-0.019	0.000	0.000	0.000	0.000
353	A	354	MET	0	0.003	-0.008	33.149	-0.011	-0.011	0.000	0.000	0.000	0.000
354	A	355	GLU	-1	-0.743	-0.837	31.202	-0.408	-0.408	0.000	0.000	0.000	0.000
355	A	356	GLN	0	-0.012	-0.010	25.861	-0.036	-0.036	0.000	0.000	0.000	0.000
356	A	357	VAL	0	-0.044	-0.035	30.433	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	358	ALA	0	-0.067	-0.022	33.072	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	359	ASP	-1	-0.954	-0.970	29.733	-0.555	-0.555	0.000	0.000	0.000	0.000
359	A	360	ASN	0	-0.001	0.014	27.777	-0.047	-0.047	0.000	0.000	0.000	0.000
360	A	361	ALA	0	0.012	0.002	23.256	-0.024	-0.024	0.000	0.000	0.000	0.000
361	A	362	LEU	0	-0.026	-0.009	22.079	0.019	0.019	0.000	0.000	0.000	0.000
362	A	363	ILE	0	0.028	0.008	19.957	-0.078	-0.078	0.000	0.000	0.000	0.000
363	A	364	ARG	1	0.860	0.926	14.704	-0.107	-0.107	0.000	0.000	0.000	0.000
364	A	365	PRO	0	0.007	0.012	14.121	-0.131	-0.131	0.000	0.000	0.000	0.000
365	A	366	LEU	0	0.019	0.007	9.995	0.269	0.269	0.000	0.000	0.000	0.000
366	A	367	SER	0	-0.031	-0.024	10.172	-0.184	-0.184	0.000	0.000	0.000	0.000
368	A	369	TYR	0	-0.069	-0.052	7.380	-0.874	-0.874	0.000	0.000	0.000	0.000
369	A	370	ASN	0	0.012	0.001	7.067	1.606	1.606	0.000	0.000	0.000	0.000
370	A	371	GLY	0	0.020	0.023	8.570	-0.757	-0.757	0.000	0.000	0.000	0.000
371	A	372	PRO	0	-0.061	-0.044	11.316	0.527	0.527	0.000	0.000	0.000	0.000
372	A	373	GLU	-1	-0.803	-0.888	10.376	5.245	5.245	0.000	0.000	0.000	0.000
373	A	374	GLN	0	-0.058	-0.022	13.081	-0.414	-0.414	0.000	0.000	0.000	0.000
374	A	375	ARG	1	0.926	0.963	15.840	-2.167	-2.167	0.000	0.000	0.000	0.000
375	A	376	GLN	0	-0.012	-0.007	19.312	0.033	0.033	0.000	0.000	0.000	0.000
376	A	377	VAL	0	-0.038	-0.024	22.758	0.051	0.051	0.000	0.000	0.000	0.000
377	A	378	PRO	-1	-0.926	-0.947	25.461	0.808	0.808	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)