FMO DATABASE

FMODB ID: GV4M1

Calculation Name: 3IEB-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 3IEB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KMS8

Base Structure: X-ray

Registration Date: 2025-10-05

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2404365.185162
FMO2-HF: Nuclear repulsion	2323307.762055
FMO2-HF: Total energy	-81057.423107
FMO2-MP2: Total energy	-81292.514548

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:2:THR)

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

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.
-279.995	-273.388	2.002	-4.004	-4.605	-0.044

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.804 / q_NPA : 0.894

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	PRO	0	-0.040	0.001	2.882	-9.760	-7.507	0.404	-0.992	-1.666	-0.009
4	A	5	MET	0	-0.023	-0.003	4.598	5.411	5.623	-0.001	-0.016	-0.195	0.000
164	A	165	GLU	-1	-0.902	-0.957	2.419	-100.052	-96.802	1.590	-2.537	-2.302	-0.032
184	A	185	THR	0	0.018	0.000	4.159	6.210	6.327	-0.001	-0.010	-0.106	0.000
185	A	186	LYS	1	0.840	0.929	3.343	40.099	40.850	0.011	-0.446	-0.316	-0.003
186	A	187	THR	0	-0.022	-0.019	4.895	-1.083	-1.059	-0.001	-0.003	-0.020	0.000
5	A	6	ILE	0	-0.008	-0.013	7.116	1.569	1.569	0.000	0.000	0.000	0.000
6	A	7	GLN	0	0.038	0.005	10.940	-2.119	-2.119	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.014	-0.010	12.821	1.026	1.026	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.008	0.008	16.613	0.113	0.113	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.045	-0.027	18.772	0.803	0.803	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.804	-0.883	21.984	-12.736	-12.736	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.004	-0.017	23.983	0.383	0.383	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.008	-0.016	27.665	-0.124	-0.124	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.027	-0.024	30.092	0.299	0.299	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.019	0.004	26.666	-0.338	-0.338	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.028	-0.005	28.650	-0.260	-0.260	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.834	-0.910	29.450	-10.176	-10.176	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.021	-0.004	24.945	-0.327	-0.327	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.011	-0.002	24.529	-0.512	-0.512	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.007	0.000	25.585	-0.216	-0.216	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.025	-0.012	22.360	-0.127	-0.127	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.028	0.010	21.014	-0.375	-0.375	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.033	-0.025	21.129	-0.528	-0.528	0.000	0.000	0.000	0.000
23	A	24	ASN	0	-0.099	-0.054	23.107	0.111	0.111	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.001	0.005	18.488	-0.104	-0.104	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.013	0.014	17.320	-0.913	-0.913	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.038	-0.019	16.679	-0.807	-0.807	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.008	-0.017	15.110	-0.190	-0.190	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.018	0.005	13.522	-1.099	-1.099	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.794	-0.865	8.866	-27.982	-27.982	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.034	-0.016	9.193	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.005	0.003	12.005	1.042	1.042	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.837	-0.909	15.578	-19.959	-19.959	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.001	-0.009	17.355	0.916	0.916	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.065	0.033	20.949	-0.119	-0.119	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.020	-0.008	21.806	0.751	0.751	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.032	-0.023	24.438	0.515	0.515	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.021	0.023	23.831	0.473	0.473	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.002	-0.007	24.317	0.385	0.385	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.043	-0.033	26.419	0.329	0.329	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.051	-0.004	29.575	0.397	0.397	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.851	-0.931	29.074	-9.602	-9.602	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.013	0.010	29.249	0.143	0.143	0.000	0.000	0.000	0.000
43	A	44	MET	0	0.011	-0.016	24.983	-0.456	-0.456	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.967	1.001	26.676	9.350	9.350	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.040	0.007	25.447	-0.083	-0.083	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.018	0.008	20.949	-0.252	-0.252	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.029	0.015	22.824	-0.208	-0.208	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.060	-0.038	25.060	-0.132	-0.132	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.018	0.015	21.025	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.812	0.899	15.844	17.046	17.046	0.000	0.000	0.000	0.000
51	A	52	HIS	0	-0.086	-0.054	21.329	0.131	0.131	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.024	-0.015	23.482	0.340	0.340	0.000	0.000	0.000	0.000
53	A	54	HIS	0	-0.015	-0.002	18.154	0.355	0.355	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.006	0.009	18.160	-0.815	-0.815	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.035	-0.029	15.426	-0.252	-0.252	0.000	0.000	0.000	0.000
56	A	57	HIS	0	-0.016	0.009	13.380	-0.559	-0.559	0.000	0.000	0.000	0.000
57	A	58	ILE	0	0.016	0.026	7.912	0.571	0.571	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.033	-0.012	12.373	0.424	0.424	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.029	0.011	13.406	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	61	CYS	0	-0.043	-0.013	16.105	1.358	1.358	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.738	-0.847	18.741	-15.958	-15.958	0.000	0.000	0.000	0.000
62	A	63	MET	0	-0.008	-0.012	19.999	1.059	1.059	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.766	0.880	19.795	16.237	16.237	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.003	0.004	21.815	0.794	0.794	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.006	-0.006	23.701	-0.336	-0.336	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.847	-0.936	26.425	-10.404	-10.404	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.015	-0.009	28.359	-0.130	-0.130	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.022	-0.011	25.650	-0.058	-0.058	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.013	0.014	25.296	-0.379	-0.379	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.022	-0.006	27.132	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.035	0.003	25.570	-0.102	-0.102	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.031	-0.006	21.967	-0.510	-0.510	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.874	0.947	22.884	11.626	11.626	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.017	-0.010	25.106	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.037	0.006	21.434	0.036	0.036	0.000	0.000	0.000	0.000
76	A	77	PHE	0	-0.008	-0.001	16.901	-0.168	-0.168	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.986	-0.984	21.463	-11.199	-11.199	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.061	-0.030	24.384	0.256	0.256	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.024	0.009	21.272	0.030	0.030	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.030	-0.013	18.095	-0.597	-0.597	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.758	-0.867	13.511	-19.905	-19.905	0.000	0.000	0.000	0.000
82	A	83	TRP	0	-0.061	-0.036	7.283	-1.572	-1.572	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.019	0.013	14.541	1.252	1.252	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.001	-0.005	16.102	-0.448	-0.448	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.018	-0.008	17.995	1.198	1.198	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.003	0.009	19.385	-0.798	-0.798	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.018	-0.001	19.849	0.124	0.124	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.039	-0.014	21.417	0.363	0.363	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.007	0.008	23.703	0.612	0.612	0.000	0.000	0.000	0.000
90	A	91	HIS	0	0.025	0.019	25.335	-0.383	-0.383	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.058	0.021	21.885	-0.230	-0.230	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.004	-0.002	24.417	-0.352	-0.352	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.006	-0.001	25.396	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	95	ILE	0	0.028	0.024	19.896	-0.316	-0.316	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.012	0.006	21.337	-0.583	-0.583	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.059	-0.024	22.823	-0.154	-0.154	0.000	0.000	0.000	0.000
97	A	98	CYS	0	-0.061	-0.026	21.012	0.162	0.162	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.858	0.914	15.099	18.609	18.609	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.948	0.985	19.486	11.490	11.490	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.051	-0.031	22.088	0.083	0.083	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.031	0.013	17.088	0.050	0.050	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.858	-0.908	17.129	-18.330	-18.330	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.946	-0.978	18.983	-12.160	-12.160	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.067	-0.033	20.735	0.580	0.580	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.074	-0.019	15.126	-0.621	-0.621	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.073	0.044	15.040	-0.448	-0.448	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.903	-0.940	9.593	-33.645	-33.645	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.034	-0.022	13.909	1.185	1.185	0.000	0.000	0.000	0.000
109	A	110	GLN	0	0.012	-0.006	10.125	0.498	0.498	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.002	-0.011	13.966	1.605	1.605	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.756	-0.880	15.604	-18.430	-18.430	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.039	-0.008	14.932	1.196	1.196	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.015	-0.018	18.800	0.289	0.289	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.009	0.005	22.550	0.097	0.097	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.034	-0.021	24.888	-0.405	-0.405	0.000	0.000	0.000	0.000
116	A	117	TRP	0	0.036	0.023	18.557	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.018	-0.035	23.148	0.013	0.013	0.000	0.000	0.000	0.000
118	A	119	MET	0	-0.018	-0.012	17.811	-0.737	-0.737	0.000	0.000	0.000	0.000
119	A	120	GLN	0	-0.053	-0.028	20.720	-0.214	-0.214	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.796	-0.882	21.624	-13.355	-13.355	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.030	0.005	16.675	-0.422	-0.422	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.899	0.964	17.077	13.643	13.643	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.069	0.040	18.733	-0.361	-0.361	0.000	0.000	0.000	0.000
124	A	125	TRP	0	0.005	-0.007	16.086	-0.221	-0.221	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.030	0.023	13.316	-0.444	-0.444	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.931	-0.964	15.647	-15.687	-15.687	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.094	-0.040	18.529	0.574	0.574	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.004	-0.008	14.856	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.068	-0.035	13.573	-1.138	-1.138	0.000	0.000	0.000	0.000
130	A	131	THR	0	0.034	0.010	8.406	1.179	1.179	0.000	0.000	0.000	0.000
131	A	132	GLN	0	0.010	0.004	8.044	-3.961	-3.961	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.004	-0.004	10.338	3.005	3.005	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.011	0.006	11.372	-2.210	-2.210	0.000	0.000	0.000	0.000
134	A	135	TYR	0	-0.028	-0.048	13.054	1.586	1.586	0.000	0.000	0.000	0.000
135	A	136	HIS	1	0.802	0.881	14.780	16.789	16.789	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.864	0.936	17.794	14.874	14.874	0.000	0.000	0.000	0.000
137	A	138	SER	0	0.005	0.006	19.592	0.634	0.634	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.979	0.978	22.578	11.827	11.827	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.889	-0.946	25.417	-10.745	-10.745	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.010	-0.014	24.261	0.400	0.400	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.887	-0.928	23.102	-13.445	-13.445	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.071	-0.043	26.154	0.345	0.345	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.031	-0.010	29.481	0.383	0.383	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.016	-0.002	28.747	0.228	0.228	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.061	-0.022	26.591	-0.053	-0.053	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.004	0.008	24.005	-0.247	-0.247	0.000	0.000	0.000	0.000
147	A	148	TRP	0	0.034	0.006	16.042	-0.147	-0.147	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.011	0.009	21.073	0.322	0.322	0.000	0.000	0.000	0.000
149	A	150	THR	0	0.033	-0.003	20.513	-0.666	-0.666	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.903	-0.944	20.669	-13.803	-13.803	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.752	-0.865	18.267	-15.822	-15.822	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.017	0.006	15.574	-1.018	-1.018	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.821	-0.904	15.891	-16.711	-16.711	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.847	0.946	17.576	13.951	13.951	0.000	0.000	0.000	0.000
155	A	156	MET	0	-0.015	0.005	12.385	-0.305	-0.305	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.919	0.945	12.613	16.802	16.802	0.000	0.000	0.000	0.000
157	A	158	GLN	0	-0.055	-0.040	13.721	-0.270	-0.270	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.017	0.003	13.118	-0.159	-0.159	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.055	0.048	8.419	-1.300	-1.300	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.052	-0.027	10.660	-1.431	-1.431	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.072	-0.042	13.341	0.405	0.405	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.034	-0.013	10.209	0.506	0.506	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.040	-0.008	9.263	-2.047	-2.047	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.015	-0.013	6.472	3.185	3.185	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.006	-0.008	7.613	-4.836	-4.836	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.028	-0.002	9.650	3.328	3.328	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.008	-0.030	12.043	0.799	0.799	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.023	0.006	15.599	0.432	0.432	0.000	0.000	0.000	0.000
170	A	171	GLY	0	-0.058	-0.045	19.263	0.066	0.066	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.038	0.006	14.410	0.326	0.326	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.014	0.010	17.750	0.154	0.154	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.000	-0.019	16.884	-0.734	-0.734	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.875	-0.949	17.431	-15.227	-15.227	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.832	-0.929	16.957	-16.232	-16.232	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.060	-0.023	11.962	-0.633	-0.633	0.000	0.000	0.000	0.000
177	A	178	TYR	0	0.029	0.012	13.079	-1.253	-1.253	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.057	-0.018	15.066	-0.068	-0.068	0.000	0.000	0.000	0.000
179	A	180	PHE	0	0.000	-0.028	10.936	0.139	0.139	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.871	-0.928	10.430	-24.028	-24.028	0.000	0.000	0.000	0.000
181	A	182	GLY	0	-0.042	-0.020	10.162	1.412	1.412	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.057	-0.019	8.606	0.078	0.078	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.854	0.933	5.072	28.107	28.107	0.000	0.000	0.000	0.000
187	A	188	PHE	0	0.061	0.036	7.844	1.394	1.394	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.011	0.007	11.160	0.622	0.622	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.011	0.020	14.035	1.113	1.113	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.071	0.043	17.502	-0.100	-0.100	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.843	0.867	20.538	11.613	11.613	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.023	0.028	21.063	0.338	0.338	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.046	0.044	15.614	-0.066	-0.066	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.012	0.000	19.659	-0.059	-0.059	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.001	-0.002	22.691	0.288	0.288	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.025	-0.022	24.357	-0.320	-0.320	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.895	-0.948	24.566	-11.468	-11.468	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.003	0.016	21.178	-0.467	-0.467	0.000	0.000	0.000	0.000
199	A	200	GLN	0	0.020	0.007	18.955	-1.060	-1.060	0.000	0.000	0.000	0.000
200	A	201	GLN	0	-0.023	-0.013	18.700	-0.409	-0.409	0.000	0.000	0.000	0.000
201	A	202	THR	0	0.001	-0.015	19.356	-0.575	-0.575	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.037	0.017	14.995	-0.921	-0.921	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.045	-0.015	14.326	-1.351	-1.351	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.045	0.021	15.294	-0.733	-0.733	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.001	-0.009	13.385	-0.553	-0.553	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.803	0.872	9.572	22.843	22.843	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.946	-0.961	11.525	-17.083	-17.083	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.010	-0.007	14.222	0.148	0.148	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.013	-0.004	7.696	-0.727	-0.727	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.856	-0.934	8.995	-29.007	-29.007	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.802	0.906	10.434	18.509	18.509	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.038	-0.022	10.935	1.992	1.992	0.000	0.000	0.000	0.000
213	A	214	TRP	-1	-0.888	-0.929	5.330	-38.454	-38.454	0.000	0.000	0.000	0.000

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