FMO DATABASE

FMODB ID: 2G3JR

Calculation Name: 1EX2-A-Xray549

Preferred Name:

Target Type:

Ligand Name: beta-d-fructofuranose | alpha-d-glucopyranose | phosphate ion

Ligand 3-letter code: FRU | GLC | PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EX2

Chain ID: A

ChEMBL ID:

UniProt ID: Q02169

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1970693.497888
FMO2-HF: Nuclear repulsion	1897053.776172
FMO2-HF: Total energy	-73639.721716
FMO2-MP2: Total energy	-73852.564095

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:1:MET)

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

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.
-85.838	-83.677	1.869	-1.404	-2.625	-0.016

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.821 / q_NPA : 0.913

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	3	LYS	1	0.876	0.920	2.556	33.821	35.800	1.870	-1.392	-2.456	-0.016
4	A	4	PRO	0	-0.020	0.004	4.111	2.700	2.882	-0.001	-0.012	-0.169	0.000
5	A	5	LEU	0	0.036	0.023	6.599	0.176	0.176	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.002	-0.006	10.259	1.230	1.230	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.013	0.003	13.105	0.134	0.134	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.046	0.021	16.893	0.486	0.486	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.015	-0.036	19.121	0.837	0.837	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.047	0.022	21.991	-0.139	-0.139	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.054	-0.014	24.571	0.442	0.442	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.058	0.015	25.080	-0.385	-0.385	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.975	1.007	25.960	9.493	9.493	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.848	0.910	22.880	11.442	11.442	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.864	0.933	20.774	12.180	12.180	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.898	-0.956	21.883	-10.739	-10.739	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.025	-0.025	23.854	-0.173	-0.173	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.001	0.004	16.164	-0.347	-0.347	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.797	-0.866	18.935	-13.815	-13.815	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.050	-0.020	20.454	-0.188	-0.188	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.049	-0.023	17.545	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.056	-0.025	17.782	-0.899	-0.899	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.008	0.018	12.853	-0.660	-0.660	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.027	-0.008	10.049	0.912	0.912	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.043	-0.053	11.178	-1.441	-1.441	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.026	-0.003	11.981	0.890	0.890	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.001	-0.007	14.190	-0.187	-0.187	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.005	0.000	14.039	0.036	0.036	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.030	-0.014	18.090	0.209	0.209	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.011	-0.015	20.844	-0.191	-0.191	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.954	-0.958	22.787	-9.918	-9.918	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.024	0.003	24.829	-0.286	-0.286	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.910	-0.935	26.926	-10.279	-10.279	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.867	-0.944	27.043	-11.010	-11.010	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.834	0.905	30.083	9.715	9.715	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.043	0.025	33.236	-0.140	-0.140	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.017	0.014	34.235	0.196	0.196	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.955	0.949	36.429	7.296	7.296	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.014	-0.003	38.486	0.291	0.291	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.030	0.007	31.242	-0.126	-0.126	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.005	-0.024	35.122	0.120	0.120	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.046	0.002	35.186	-0.246	-0.246	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.793	-0.890	32.243	-9.336	-9.336	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.833	-0.872	30.693	-9.894	-9.894	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.016	-0.012	30.260	-0.485	-0.485	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.001	0.003	29.126	-0.365	-0.365	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.001	-0.031	26.440	-0.799	-0.799	0.000	0.000	0.000	0.000
48	A	48	TRP	0	-0.068	-0.025	25.521	-0.653	-0.653	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.046	0.013	25.854	-0.405	-0.405	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.051	-0.016	23.481	-0.301	-0.301	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.928	0.957	21.412	12.388	12.388	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.060	-0.024	21.218	-1.047	-1.047	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.809	0.887	22.123	11.274	11.274	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.027	0.012	17.618	-0.292	-0.292	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.956	0.979	17.335	13.994	13.994	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.045	0.035	18.287	-0.438	-0.438	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.027	-0.008	15.034	0.074	0.074	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.002	-0.019	13.696	-0.740	-0.740	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.920	-0.970	13.876	-17.134	-17.134	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.072	-0.028	15.814	0.053	0.053	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.059	-0.026	11.176	-1.268	-1.268	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.061	0.038	10.715	-1.621	-1.621	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.025	-0.022	5.573	-2.198	-2.198	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.041	-0.030	5.993	-5.179	-5.179	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.001	0.015	8.161	-0.142	-0.142	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.011	-0.009	10.404	1.092	1.092	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.011	0.006	13.842	0.404	0.404	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.029	0.015	16.957	0.460	0.460	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.007	-0.010	20.327	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.871	-0.926	23.711	-10.302	-10.302	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.019	-0.020	27.500	-0.267	-0.267	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.035	0.010	30.668	0.270	0.270	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.044	0.031	34.341	-0.070	-0.070	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.101	-0.067	37.676	-0.094	-0.094	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.024	0.004	39.974	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.794	-0.863	43.668	-6.838	-6.838	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.009	0.001	41.977	0.078	0.078	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.824	-0.857	41.920	-7.087	-7.087	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.016	0.016	40.113	0.080	0.080	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.043	0.018	38.337	-0.249	-0.249	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.884	0.935	33.895	8.677	8.677	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.018	0.018	39.706	0.063	0.063	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.044	-0.044	40.921	-0.213	-0.213	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.824	-0.915	44.213	-6.123	-6.123	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.011	-0.015	47.192	-0.110	-0.110	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.850	-0.929	48.936	-5.799	-5.799	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.905	-0.953	45.444	-6.984	-6.984	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.006	-0.017	45.743	-0.085	-0.085	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.045	0.028	46.849	-0.067	-0.067	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.017	-0.006	49.685	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.062	-0.022	43.114	-0.084	-0.084	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.021	0.008	44.807	-0.044	-0.044	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.967	0.978	47.635	6.024	6.024	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.777	0.855	46.513	6.826	6.826	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.027	-0.008	42.859	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.041	-0.014	47.012	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.021	-0.015	49.894	0.083	0.083	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.715	0.840	46.606	6.886	6.886	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.014	-0.031	44.353	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	101	HIS	0	-0.001	0.018	40.303	-0.058	-0.058	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.016	-0.009	37.860	-0.144	-0.144	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.013	0.019	33.639	0.036	0.036	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.020	-0.016	31.783	-0.127	-0.127	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.003	0.011	26.964	0.050	0.050	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.023	-0.005	26.217	-0.076	-0.076	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.011	-0.007	20.358	0.039	0.039	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.053	-0.031	20.319	-0.185	-0.185	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.014	0.009	14.259	0.073	0.073	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.017	-0.022	14.897	0.005	0.005	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.065	0.030	9.536	-0.875	-0.875	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.867	-0.915	7.296	-38.441	-38.441	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.007	0.006	6.674	2.929	2.929	0.000	0.000	0.000	0.000
113	A	114	HIS	0	0.000	0.004	9.980	1.593	1.593	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.042	-0.016	12.200	0.536	0.536	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.873	-0.931	15.501	-17.181	-17.181	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.074	-0.057	18.070	0.323	0.323	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.021	0.032	20.721	0.403	0.403	0.000	0.000	0.000	0.000
118	A	119	TYR	0	0.023	-0.004	24.617	0.096	0.096	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.842	-0.889	27.930	-10.890	-10.890	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.880	0.926	29.872	8.997	8.997	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.009	0.019	33.382	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.871	-0.905	35.885	-7.446	-7.446	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.014	-0.021	38.184	-0.080	-0.080	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.010	0.010	40.903	0.133	0.133	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.025	0.000	42.274	-0.085	-0.085	0.000	0.000	0.000	0.000
126	A	127	TRP	0	0.003	-0.002	46.543	0.202	0.202	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.026	-0.034	49.734	-0.075	-0.075	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.040	0.011	47.584	0.065	0.065	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.022	-0.046	52.226	0.068	0.068	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.864	-0.953	53.734	-5.850	-5.850	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.895	-0.949	54.514	-5.514	-5.514	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.852	-0.873	50.864	-6.146	-6.146	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.029	-0.010	49.809	-0.155	-0.155	0.000	0.000	0.000	0.000
134	A	135	TRP	0	0.003	-0.003	49.773	-0.159	-0.159	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.027	-0.034	51.034	-0.100	-0.100	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.020	-0.009	41.308	-0.158	-0.158	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.018	-0.003	46.471	-0.183	-0.183	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.912	-0.946	47.429	-5.900	-5.900	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.114	-0.078	45.112	-0.091	-0.091	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.921	0.954	43.730	6.368	6.368	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.774	-0.845	40.873	-7.503	-7.503	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.033	0.028	40.267	-0.261	-0.261	0.000	0.000	0.000	0.000
143	A	144	MET	0	0.012	0.012	41.399	-0.049	-0.049	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.915	-0.947	36.456	-7.974	-7.974	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.804	0.882	36.144	7.761	7.761	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.023	0.004	35.871	0.178	0.178	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.011	-0.013	37.719	-0.032	-0.032	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.014	0.017	40.825	0.144	0.144	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.025	-0.027	39.134	0.102	0.102	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.004	-0.003	37.385	-0.250	-0.250	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.000	0.007	34.948	0.172	0.172	0.000	0.000	0.000	0.000
152	A	153	GLN	0	-0.005	-0.008	32.042	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.007	0.011	37.358	0.043	0.043	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.840	0.868	40.092	7.167	7.167	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.043	0.042	41.713	0.109	0.109	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.032	-0.019	40.064	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.019	-0.015	41.630	0.036	0.036	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.036	0.019	44.463	0.116	0.116	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.048	-0.011	40.590	0.035	0.035	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.909	0.972	43.948	6.483	6.483	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.908	0.943	42.666	7.601	7.601	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.016	0.003	35.993	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.962	-0.978	38.604	-8.180	-8.180	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.057	0.034	34.530	-0.072	-0.072	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.875	-0.948	28.820	-10.985	-10.985	0.000	0.000	0.000	0.000
166	A	167	TYR	0	0.052	0.010	32.160	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	168	TYR	0	0.020	-0.009	27.579	0.046	0.046	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.030	-0.027	28.782	-0.265	-0.265	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.016	0.023	29.811	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	MET	0	-0.078	-0.036	28.938	0.172	0.172	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.007	0.012	28.424	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.023	-0.019	21.026	-0.396	-0.396	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.060	0.042	25.084	0.088	0.088	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.044	0.033	22.996	-0.638	-0.638	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.017	0.012	22.496	-0.761	-0.761	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.839	0.898	22.558	11.111	11.111	0.000	0.000	0.000	0.000
177	A	178	THR	0	0.021	-0.002	18.771	-0.670	-0.670	0.000	0.000	0.000	0.000
178	A	179	MET	0	0.007	0.019	18.504	-1.203	-1.203	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.893	0.932	17.618	12.947	12.947	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.039	0.032	17.490	-0.591	-0.591	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.013	-0.009	13.489	-1.116	-1.116	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.854	0.928	12.745	15.625	15.625	0.000	0.000	0.000	0.000
183	A	184	HIS	0	-0.050	-0.017	12.099	-1.220	-1.220	0.000	0.000	0.000	0.000
184	A	185	PHE	-1	-0.943	-0.957	7.850	-38.712	-38.712	0.000	0.000	0.000	0.000

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