FMO DATABASE

FMODB ID: VV2J1

Calculation Name: 2JKF-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2JKF

Chain ID: A

ChEMBL ID:

UniProt ID: P86294

Base Structure: X-ray

Registration Date: 2025-07-11

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	321
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1694781.627946
FMO2-HF: Nuclear repulsion	1628895.589411
FMO2-HF: Total energy	-65886.038536
FMO2-MP2: Total energy	-66080.162401

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:5:TYR)

Summations of interaction energy for fragment #1(A:5:TYR)

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.
-2.255	-0.923	0.019	-0.04	-1.31	0.002

Interaction energy analysis for fragmet #1(A:5:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : -0.021

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	6	SER	0	-0.047	0.078	4.657	0.219	0.359	-0.001	-0.064	-0.075	0.000
5	A	7	TRP	0	0.054	-0.146	3.709	-1.585	-1.018	-0.001	0.012	-0.578	0.002
6	A	7	TRP	0	0.002	0.147	4.039	-2.251	-1.811	0.026	0.014	-0.480	0.000
7	A	8	ASP	0	0.153	-0.092	4.393	0.423	0.547	-0.002	0.005	-0.126	0.000
8	A	8	ASP	-1	-0.957	-0.835	8.012	-0.964	-0.964	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.029	-0.055	6.827	0.331	0.331	0.000	0.000	0.000	0.000
10	A	9	SER	0	-0.021	0.033	5.888	0.253	0.253	0.000	0.000	0.000	0.000
11	A	10	TYR	0	0.152	-0.032	5.856	0.521	0.544	-0.002	0.000	-0.022	0.000
12	A	10	TYR	0	-0.085	0.080	5.022	-0.264	-0.226	-0.001	-0.007	-0.029	0.000
13	A	11	LEU	0	0.080	-0.103	7.027	0.309	0.309	0.000	0.000	0.000	0.000
14	A	11	LEU	0	-0.089	0.086	7.702	0.006	0.006	0.000	0.000	0.000	0.000
15	A	12	ASN	0	0.107	-0.064	9.406	0.207	0.207	0.000	0.000	0.000	0.000
16	A	12	ASN	0	-0.112	0.071	11.004	0.067	0.067	0.000	0.000	0.000	0.000
17	A	13	ASP	0	0.171	-0.089	10.652	0.140	0.140	0.000	0.000	0.000	0.000
18	A	13	ASP	-1	-1.077	-0.875	10.479	-0.755	-0.755	0.000	0.000	0.000	0.000
19	A	14	ARG	0	0.001	-0.163	10.938	0.131	0.131	0.000	0.000	0.000	0.000
20	A	14	ARG	1	0.798	1.041	9.573	0.551	0.551	0.000	0.000	0.000	0.000
21	A	15	LEU	0	0.091	-0.062	12.357	0.091	0.091	0.000	0.000	0.000	0.000
22	A	15	LEU	0	-0.083	0.086	12.724	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	16	LEU	0	0.073	-0.079	13.675	0.083	0.083	0.000	0.000	0.000	0.000
24	A	16	LEU	0	-0.098	0.109	14.076	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	17	ALA	0	0.059	-0.098	15.086	0.057	0.057	0.000	0.000	0.000	0.000
26	A	17	ALA	0	-0.017	0.109	15.523	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	18	THR	0	-0.069	-0.106	16.994	0.032	0.032	0.000	0.000	0.000	0.000
28	A	18	THR	0	-0.050	0.008	16.954	0.018	0.018	0.000	0.000	0.000	0.000
29	A	19	ASN	0	-0.017	-0.092	19.272	0.027	0.027	0.000	0.000	0.000	0.000
30	A	19	ASN	0	-0.094	0.073	21.689	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	20	GLN	0	0.118	-0.085	20.427	0.019	0.019	0.000	0.000	0.000	0.000
32	A	20	GLN	0	-0.065	0.104	20.865	0.009	0.009	0.000	0.000	0.000	0.000
33	A	21	VAL	0	0.034	-0.095	18.816	0.028	0.028	0.000	0.000	0.000	0.000
34	A	21	VAL	0	-0.075	0.082	16.690	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	22	SER	0	0.064	-0.073	19.791	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	22	SER	0	-0.006	0.083	21.754	0.002	0.002	0.000	0.000	0.000	0.000
37	A	23	GLY	0	-0.047	-0.116	16.723	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	24	ALA	0	0.086	0.000	13.771	0.051	0.051	0.000	0.000	0.000	0.000
39	A	24	ALA	0	-0.070	0.105	13.144	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	25	GLY	0	0.005	-0.101	11.692	-0.084	-0.084	0.000	0.000	0.000	0.000
41	A	26	LEU	0	0.068	-0.002	9.714	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	26	LEU	0	-0.093	0.107	7.166	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	27	ALA	0	0.106	-0.105	11.144	0.016	0.016	0.000	0.000	0.000	0.000
44	A	27	ALA	0	-0.047	0.128	15.163	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	28	SER	0	0.017	-0.091	13.174	0.041	0.041	0.000	0.000	0.000	0.000
46	A	28	SER	0	0.020	0.104	12.759	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	29	GLU	0	0.102	-0.125	13.858	-0.072	-0.072	0.000	0.000	0.000	0.000
48	A	29	GLU	-1	-0.953	-0.782	16.076	0.218	0.218	0.000	0.000	0.000	0.000
49	A	30	GLU	0	0.004	-0.164	16.126	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	30	GLU	-1	-1.009	-0.841	15.408	0.350	0.350	0.000	0.000	0.000	0.000
51	A	31	ASP	0	-0.023	-0.151	17.280	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	31	ASP	-1	-0.905	-0.816	16.515	0.207	0.207	0.000	0.000	0.000	0.000
53	A	32	GLY	0	-0.003	-0.095	17.447	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	33	VAL	0	0.042	-0.036	16.921	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	33	VAL	0	-0.090	0.105	15.598	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	34	VAL	0	0.067	-0.100	14.010	0.069	0.069	0.000	0.000	0.000	0.000
57	A	34	VAL	0	-0.086	0.090	13.174	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	35	TYR	0	0.061	-0.105	10.927	-0.054	-0.054	0.000	0.000	0.000	0.000
59	A	35	TYR	0	-0.144	0.056	7.002	0.141	0.141	0.000	0.000	0.000	0.000
60	A	36	ALA	0	0.060	-0.123	8.294	0.013	0.013	0.000	0.000	0.000	0.000
61	A	36	ALA	0	-0.066	0.104	7.914	-0.064	-0.064	0.000	0.000	0.000	0.000
62	A	37	CYS	0	0.025	-0.137	9.815	0.047	0.047	0.000	0.000	0.000	0.000
63	A	37	CYS	0	-0.094	0.137	13.159	0.016	0.016	0.000	0.000	0.000	0.000
64	A	38	VAL	0	0.065	-0.093	11.780	-0.054	-0.054	0.000	0.000	0.000	0.000
65	A	38	VAL	0	-0.057	0.111	10.529	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	39	ALA	0	0.186	-0.076	13.287	0.035	0.035	0.000	0.000	0.000	0.000
67	A	39	ALA	0	-0.076	0.113	17.612	0.009	0.009	0.000	0.000	0.000	0.000
68	A	40	GLN	0	0.027	-0.098	17.017	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	40	GLN	0	-0.058	0.104	19.255	0.024	0.024	0.000	0.000	0.000	0.000
70	A	41	GLY	0	-0.016	-0.117	19.089	0.014	0.014	0.000	0.000	0.000	0.000
71	A	42	GLU	0	0.134	-0.016	19.442	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	42	GLU	-1	-0.964	-0.848	19.349	-0.282	-0.282	0.000	0.000	0.000	0.000
73	A	43	GLU	0	0.041	-0.144	21.382	0.006	0.006	0.000	0.000	0.000	0.000
74	A	43	GLU	-1	-1.038	-0.847	25.433	-0.138	-0.138	0.000	0.000	0.000	0.000
75	A	44	SER	0	-0.129	-0.085	24.353	0.016	0.016	0.000	0.000	0.000	0.000
76	A	44	SER	0	-0.088	0.003	23.730	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	45	ASP	0	0.040	-0.103	25.598	0.011	0.011	0.000	0.000	0.000	0.000
78	A	45	ASP	-1	-0.960	-0.835	24.529	-0.130	-0.130	0.000	0.000	0.000	0.000
79	A	46	PRO	0	0.065	-0.090	23.208	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	47	ASN	0	0.079	0.025	22.747	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	47	ASN	0	-0.149	0.042	25.774	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	48	PHE	0	0.125	-0.056	22.936	0.013	0.013	0.000	0.000	0.000	0.000
83	A	48	PHE	0	-0.071	0.088	20.424	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	49	ASP	0	0.094	-0.127	20.343	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	49	ASP	-1	-0.974	-0.830	19.838	-0.152	-0.152	0.000	0.000	0.000	0.000
86	A	50	LYS	0	0.125	-0.043	16.760	0.027	0.027	0.000	0.000	0.000	0.000
87	A	50	LYS	1	0.777	1.004	11.857	0.558	0.558	0.000	0.000	0.000	0.000
88	A	51	TRP	0	0.137	-0.097	17.390	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	51	TRP	0	-0.114	0.119	12.310	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	52	SER	0	0.016	-0.089	18.178	0.021	0.021	0.000	0.000	0.000	0.000
91	A	52	SER	0	-0.104	0.014	21.883	0.003	0.003	0.000	0.000	0.000	0.000
92	A	53	LEU	0	0.024	-0.129	20.214	0.023	0.023	0.000	0.000	0.000	0.000
93	A	53	LEU	0	-0.069	0.105	19.339	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	54	PHE	0	-0.016	-0.112	17.108	0.014	0.014	0.000	0.000	0.000	0.000
95	A	54	PHE	0	-0.065	0.076	16.474	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	55	TYR	0	0.143	-0.097	18.495	0.021	0.021	0.000	0.000	0.000	0.000
97	A	55	TYR	0	-0.079	0.096	17.906	0.004	0.004	0.000	0.000	0.000	0.000
98	A	56	LYS	0	0.072	-0.102	19.823	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	56	LYS	1	0.829	1.080	24.085	0.033	0.033	0.000	0.000	0.000	0.000
100	A	57	GLU	0	0.042	-0.090	23.304	0.007	0.007	0.000	0.000	0.000	0.000
101	A	57	GLU	-1	-1.036	-0.881	23.698	0.001	0.001	0.000	0.000	0.000	0.000
102	A	58	ASP	0	0.149	-0.092	24.208	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	58	ASP	-1	-0.970	-0.846	25.590	0.035	0.035	0.000	0.000	0.000	0.000
104	A	59	TYR	0	0.016	-0.071	26.969	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	59	TYR	0	-0.193	-0.059	26.290	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	60	ASP	0	0.183	-0.101	30.187	0.003	0.003	0.000	0.000	0.000	0.000
107	A	60	ASP	-1	-0.940	-0.796	33.540	0.008	0.008	0.000	0.000	0.000	0.000
108	A	61	ILE	0	-0.040	-0.099	33.617	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	61	ILE	0	-0.073	0.075	32.427	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	62	GLU	0	0.078	-0.128	35.271	0.004	0.004	0.000	0.000	0.000	0.000
111	A	62	GLU	-1	-1.011	-0.838	39.556	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	63	VAL	0	0.088	-0.128	38.669	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	63	VAL	0	-0.117	0.085	37.115	0.000	0.000	0.000	0.000	0.000	0.000
114	A	64	GLU	0	0.160	-0.104	39.840	0.002	0.002	0.000	0.000	0.000	0.000
115	A	64	GLU	-1	-1.049	-0.839	43.519	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	65	ASP	0	0.042	-0.052	43.123	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	65	ASP	-1	-0.903	-0.860	43.631	0.001	0.001	0.000	0.000	0.000	0.000
118	A	66	GLU	0	0.127	-0.101	44.360	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	66	GLU	-1	-1.015	-0.868	45.064	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	67	ASN	0	0.002	-0.108	47.048	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	67	ASN	0	-0.165	0.025	48.841	0.000	0.000	0.000	0.000	0.000	0.000
122	A	68	GLY	0	-0.021	-0.094	47.967	0.000	0.000	0.000	0.000	0.000	0.000
123	A	69	THR	0	-0.050	-0.041	47.351	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	69	THR	0	-0.061	0.061	45.667	0.000	0.000	0.000	0.000	0.000	0.000
125	A	70	LYS	0	0.072	-0.089	44.142	0.000	0.000	0.000	0.000	0.000	0.000
126	A	70	LYS	1	0.886	1.093	44.400	0.007	0.007	0.000	0.000	0.000	0.000
127	A	71	THR	0	-0.055	-0.078	41.641	0.001	0.001	0.000	0.000	0.000	0.000
128	A	71	THR	0	-0.034	0.033	40.957	0.001	0.001	0.000	0.000	0.000	0.000
129	A	72	THR	0	0.089	-0.080	38.581	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	72	THR	0	-0.015	0.101	36.628	0.000	0.000	0.000	0.000	0.000	0.000
131	A	73	LYS	0	-0.017	-0.107	35.162	0.003	0.003	0.000	0.000	0.000	0.000
132	A	73	LYS	1	0.841	1.058	34.368	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	74	THR	0	0.064	-0.086	32.278	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	74	THR	0	-0.082	0.042	30.172	0.001	0.001	0.000	0.000	0.000	0.000
135	A	75	ILE	0	0.025	-0.128	29.431	0.007	0.007	0.000	0.000	0.000	0.000
136	A	75	ILE	0	-0.091	0.113	27.310	0.000	0.000	0.000	0.000	0.000	0.000
137	A	76	ASN	0	0.211	-0.048	25.723	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	76	ASN	0	-0.136	0.076	23.437	0.005	0.005	0.000	0.000	0.000	0.000
139	A	77	GLU	0	0.077	-0.132	23.513	0.008	0.008	0.000	0.000	0.000	0.000
140	A	77	GLU	-1	-0.765	-0.662	22.759	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	78	GLY	0	0.055	-0.037	20.853	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	79	GLN	0	0.142	-0.016	21.474	0.007	0.007	0.000	0.000	0.000	0.000
143	A	79	GLN	0	-0.068	0.116	23.546	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	80	THR	0	-0.019	-0.088	24.415	0.004	0.004	0.000	0.000	0.000	0.000
145	A	80	THR	0	-0.093	0.021	24.577	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	81	ILE	0	0.053	-0.097	21.439	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	81	ILE	0	-0.070	0.104	19.468	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	82	LEU	0	0.059	-0.140	22.533	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	82	LEU	0	-0.035	0.146	19.536	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	83	VAL	0	0.009	-0.095	23.192	0.005	0.005	0.000	0.000	0.000	0.000
151	A	83	VAL	0	-0.049	0.100	27.071	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	84	VAL	0	0.098	-0.074	25.897	0.002	0.002	0.000	0.000	0.000	0.000
153	A	84	VAL	0	-0.056	0.104	25.129	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	85	PHE	0	0.032	-0.132	23.465	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	85	PHE	0	-0.095	0.094	20.391	0.004	0.004	0.000	0.000	0.000	0.000
156	A	86	ASN	0	0.081	-0.056	24.934	0.000	0.000	0.000	0.000	0.000	0.000
157	A	86	ASN	0	-0.080	0.065	24.062	0.006	0.006	0.000	0.000	0.000	0.000
158	A	87	GLU	0	0.027	-0.124	26.729	0.002	0.002	0.000	0.000	0.000	0.000
159	A	87	GLU	-1	-0.996	-0.855	29.211	0.049	0.049	0.000	0.000	0.000	0.000
160	A	88	GLY	0	-0.048	-0.120	28.978	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	89	TYR	0	0.038	-0.001	30.229	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	89	TYR	0	-0.085	0.082	33.222	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	90	ALA	0	0.138	-0.094	30.209	0.006	0.006	0.000	0.000	0.000	0.000
164	A	90	ALA	0	-0.084	0.106	29.491	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	91	PRO	0	-0.043	-0.112	31.051	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	92	ASP	0	-0.004	-0.056	31.915	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	92	ASP	-1	-0.852	-0.802	31.081	0.013	0.013	0.000	0.000	0.000	0.000
168	A	93	GLY	0	-0.092	-0.112	30.846	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	94	VAL	0	0.139	-0.006	26.221	0.008	0.008	0.000	0.000	0.000	0.000
170	A	94	VAL	0	-0.055	0.118	24.157	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	95	TRP	0	0.043	-0.110	25.904	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	95	TRP	0	-0.091	0.083	26.676	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	96	LEU	0	0.118	-0.114	22.294	0.012	0.012	0.000	0.000	0.000	0.000
174	A	96	LEU	0	-0.111	0.118	19.085	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	97	GLY	0	0.027	-0.071	22.491	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	98	GLY	0	-0.062	-0.048	23.059	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	99	THR	0	-0.046	-0.028	25.929	0.006	0.006	0.000	0.000	0.000	0.000
178	A	99	THR	0	-0.031	0.065	25.963	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	100	LYS	0	0.147	-0.080	26.924	0.002	0.002	0.000	0.000	0.000	0.000
180	A	100	LYS	1	0.832	1.091	30.896	0.019	0.019	0.000	0.000	0.000	0.000
181	A	101	TYR	0	-0.006	-0.165	27.297	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	101	TYR	0	-0.082	0.126	23.572	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	102	GLN	0	0.103	-0.110	28.642	0.008	0.008	0.000	0.000	0.000	0.000
184	A	102	GLN	0	-0.100	0.106	31.985	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	103	PHE	0	0.078	-0.076	28.861	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	103	PHE	0	-0.058	0.095	27.629	0.000	0.000	0.000	0.000	0.000	0.000
187	A	104	ILE	0	0.033	-0.121	29.255	0.004	0.004	0.000	0.000	0.000	0.000
188	A	104	ILE	0	-0.154	0.070	29.731	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	105	ASN	0	0.107	-0.099	29.104	0.003	0.003	0.000	0.000	0.000	0.000
190	A	105	ASN	0	-0.120	0.070	29.143	0.004	0.004	0.000	0.000	0.000	0.000
191	A	106	ILE	0	0.055	-0.088	26.975	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	106	ILE	0	-0.057	0.114	24.899	0.001	0.001	0.000	0.000	0.000	0.000
193	A	107	GLU	0	0.058	-0.140	26.408	0.004	0.004	0.000	0.000	0.000	0.000
194	A	107	GLU	-1	-0.975	-0.803	26.802	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	108	ARG	0	0.131	-0.064	25.615	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	108	ARG	1	0.758	0.978	26.244	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	109	ASP	0	0.069	-0.099	25.102	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	109	ASP	-1	-1.004	-0.867	25.455	0.037	0.037	0.000	0.000	0.000	0.000
199	A	110	LEU	0	0.161	-0.077	25.298	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	110	LEU	0	-0.148	0.076	23.659	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	111	GLU	0	0.052	-0.123	24.426	0.001	0.001	0.000	0.000	0.000	0.000
202	A	111	GLU	-1	-1.032	-0.847	27.156	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	112	PHE	0	0.069	-0.111	22.778	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	112	PHE	0	-0.084	0.096	20.198	0.000	0.000	0.000	0.000	0.000	0.000
205	A	113	GLU	0	0.047	-0.149	22.423	0.004	0.004	0.000	0.000	0.000	0.000
206	A	113	GLU	-1	-1.036	-0.844	22.529	-0.096	-0.096	0.000	0.000	0.000	0.000
207	A	114	GLY	0	-0.011	-0.133	22.824	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	115	TYR	0	0.021	0.012	20.583	0.012	0.012	0.000	0.000	0.000	0.000
209	A	115	TYR	0	-0.060	0.061	19.192	0.000	0.000	0.000	0.000	0.000	0.000
210	A	116	ASN	0	0.129	-0.081	22.109	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	116	ASN	0	-0.115	0.093	23.717	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	117	PHE	0	0.042	-0.111	20.878	0.014	0.014	0.000	0.000	0.000	0.000
213	A	117	PHE	0	-0.099	0.087	16.868	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	118	ASP	0	0.192	-0.068	21.120	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	118	ASP	-1	-0.970	-0.823	21.626	0.047	0.047	0.000	0.000	0.000	0.000
216	A	119	VAL	0	0.033	-0.123	20.933	0.005	0.005	0.000	0.000	0.000	0.000
217	A	119	VAL	0	-0.095	0.098	21.720	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	120	ALA	0	0.073	-0.080	22.383	0.001	0.001	0.000	0.000	0.000	0.000
219	A	120	ALA	0	-0.045	0.091	23.708	0.002	0.002	0.000	0.000	0.000	0.000
220	A	121	THR	0	-0.023	-0.074	23.237	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	121	THR	0	-0.100	0.013	24.649	0.001	0.001	0.000	0.000	0.000	0.000
222	A	122	CYS	0	0.051	-0.152	25.392	0.010	0.010	0.000	0.000	0.000	0.000
223	A	122	CYS	0	-0.057	0.130	25.065	0.004	0.004	0.000	0.000	0.000	0.000
224	A	123	ALA	0	0.150	-0.065	26.572	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	123	ALA	0	-0.111	0.087	30.229	0.001	0.001	0.000	0.000	0.000	0.000
226	A	124	LYS	0	0.098	-0.086	29.012	0.008	0.008	0.000	0.000	0.000	0.000
227	A	124	LYS	1	0.852	1.071	26.598	0.081	0.081	0.000	0.000	0.000	0.000
228	A	125	LEU	0	0.127	-0.102	29.980	0.000	0.000	0.000	0.000	0.000	0.000
229	A	125	LEU	0	-0.113	0.105	32.532	0.000	0.000	0.000	0.000	0.000	0.000
230	A	126	LYS	0	0.021	-0.107	30.691	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	126	LYS	1	0.800	1.037	31.672	0.070	0.070	0.000	0.000	0.000	0.000
232	A	127	GLY	0	0.101	-0.072	27.496	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	128	GLY	0	-0.029	-0.034	25.698	0.013	0.013	0.000	0.000	0.000	0.000
234	A	129	LEU	0	0.015	-0.005	22.170	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	129	LEU	0	-0.061	0.114	21.104	0.001	0.001	0.000	0.000	0.000	0.000
236	A	130	HIS	0	0.066	-0.119	20.746	0.017	0.017	0.000	0.000	0.000	0.000
237	A	130	HIS	0	-0.049	0.121	20.231	0.010	0.010	0.000	0.000	0.000	0.000
238	A	131	LEU	0	0.120	-0.096	18.697	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	131	LEU	0	-0.080	0.101	18.960	0.003	0.003	0.000	0.000	0.000	0.000
240	A	132	VAL	0	0.097	-0.094	17.558	0.015	0.015	0.000	0.000	0.000	0.000
241	A	132	VAL	0	-0.072	0.112	16.681	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	133	LYS	0	0.117	-0.055	16.198	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	133	LYS	1	0.836	1.057	18.101	-0.116	-0.116	0.000	0.000	0.000	0.000
244	A	134	VAL	0	-0.015	-0.079	13.348	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	134	VAL	0	-0.060	0.067	11.713	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	135	PRO	0	0.033	-0.074	11.572	0.046	0.046	0.000	0.000	0.000	0.000
247	A	136	GLY	0	-0.061	-0.050	10.400	0.067	0.067	0.000	0.000	0.000	0.000
248	A	137	GLY	0	0.039	0.015	11.416	0.075	0.075	0.000	0.000	0.000	0.000
249	A	138	ASN	0	0.107	0.042	11.712	0.036	0.036	0.000	0.000	0.000	0.000
250	A	138	ASN	0	-0.066	0.078	9.068	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	139	ILE	0	0.122	-0.072	13.074	-0.039	-0.039	0.000	0.000	0.000	0.000
252	A	139	ILE	0	-0.077	0.096	16.064	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	140	LEU	0	0.122	-0.090	13.244	0.010	0.010	0.000	0.000	0.000	0.000
254	A	140	LEU	0	-0.142	0.082	11.870	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	141	VAL	0	0.044	-0.150	14.127	0.022	0.022	0.000	0.000	0.000	0.000
256	A	141	VAL	0	-0.070	0.132	15.022	0.001	0.001	0.000	0.000	0.000	0.000
257	A	142	VAL	0	0.064	-0.096	15.491	-0.056	-0.056	0.000	0.000	0.000	0.000
258	A	142	VAL	0	-0.084	0.117	15.614	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	143	LEU	0	0.107	-0.123	17.688	0.034	0.034	0.000	0.000	0.000	0.000
260	A	143	LEU	0	-0.062	0.137	18.742	0.001	0.001	0.000	0.000	0.000	0.000
261	A	144	TYR	0	0.052	-0.079	20.475	-0.026	-0.026	0.000	0.000	0.000	0.000
262	A	144	TYR	0	-0.034	0.112	22.961	0.008	0.008	0.000	0.000	0.000	0.000
263	A	145	ASP	0	0.126	-0.123	23.345	0.015	0.015	0.000	0.000	0.000	0.000
264	A	145	ASP	-1	-0.972	-0.821	24.956	-0.120	-0.120	0.000	0.000	0.000	0.000
265	A	146	GLU	0	0.137	-0.098	26.180	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	146	GLU	-1	-1.037	-0.876	29.078	-0.072	-0.072	0.000	0.000	0.000	0.000
267	A	147	GLU	0	0.029	-0.112	29.421	0.005	0.005	0.000	0.000	0.000	0.000
268	A	147	GLU	-1	-0.992	-0.866	29.981	-0.081	-0.081	0.000	0.000	0.000	0.000
269	A	148	LYS	0	-0.076	-0.151	26.639	0.006	0.006	0.000	0.000	0.000	0.000
270	A	148	LYS	1	0.859	1.065	24.750	0.136	0.136	0.000	0.000	0.000	0.000
271	A	149	GLU	0	0.068	-0.125	27.082	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	149	GLU	-1	-0.996	-0.853	28.387	-0.110	-0.110	0.000	0.000	0.000	0.000
273	A	150	GLN	0	0.090	-0.063	25.495	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	150	GLN	0	-0.068	0.101	22.824	0.003	0.003	0.000	0.000	0.000	0.000
275	A	151	ASP	0	0.059	-0.124	26.404	0.008	0.008	0.000	0.000	0.000	0.000
276	A	151	ASP	-1	-0.901	-0.817	27.911	-0.098	-0.098	0.000	0.000	0.000	0.000
277	A	152	ARG	0	0.133	-0.068	26.003	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	152	ARG	1	0.819	1.043	27.071	0.061	0.061	0.000	0.000	0.000	0.000
279	A	153	GLY	0	-0.027	-0.124	25.702	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	154	ASN	0	0.135	0.017	25.284	0.000	0.000	0.000	0.000	0.000	0.000
281	A	154	ASN	0	-0.084	0.102	24.603	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	155	SER	0	0.071	-0.070	21.724	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	155	SER	0	-0.008	0.082	21.538	0.003	0.003	0.000	0.000	0.000	0.000
284	A	156	LYS	0	0.064	-0.099	20.627	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	156	LYS	1	0.788	1.044	23.172	0.058	0.058	0.000	0.000	0.000	0.000
286	A	157	ILE	0	0.060	-0.093	21.249	0.000	0.000	0.000	0.000	0.000	0.000
287	A	157	ILE	0	-0.036	0.113	22.542	0.001	0.001	0.000	0.000	0.000	0.000
288	A	158	ALA	0	0.071	-0.090	19.290	0.000	0.000	0.000	0.000	0.000	0.000
289	A	158	ALA	0	-0.032	0.101	18.650	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	159	ALA	0	0.090	-0.073	16.731	-0.044	-0.044	0.000	0.000	0.000	0.000
291	A	159	ALA	0	-0.069	0.058	17.806	0.005	0.005	0.000	0.000	0.000	0.000
292	A	160	LEU	0	0.059	-0.119	16.572	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	160	LEU	0	-0.094	0.113	19.875	0.004	0.004	0.000	0.000	0.000	0.000
294	A	161	THR	0	0.033	-0.073	17.911	0.014	0.014	0.000	0.000	0.000	0.000
295	A	161	THR	0	-0.078	0.054	17.025	0.006	0.006	0.000	0.000	0.000	0.000
296	A	162	PHE	0	0.111	-0.055	13.699	0.002	0.002	0.000	0.000	0.000	0.000
297	A	162	PHE	0	-0.048	0.084	8.377	-0.030	-0.030	0.000	0.000	0.000	0.000
298	A	163	ALA	0	0.068	-0.113	13.067	-0.037	-0.037	0.000	0.000	0.000	0.000
299	A	163	ALA	0	-0.055	0.103	15.815	0.008	0.008	0.000	0.000	0.000	0.000
300	A	164	LYS	0	0.099	-0.095	14.536	0.034	0.034	0.000	0.000	0.000	0.000
301	A	164	LYS	1	0.755	1.030	17.387	0.088	0.088	0.000	0.000	0.000	0.000
302	A	165	GLU	0	0.038	-0.136	12.955	0.057	0.057	0.000	0.000	0.000	0.000
303	A	165	GLU	-1	-0.924	-0.823	12.196	-0.474	-0.474	0.000	0.000	0.000	0.000
304	A	166	LEU	0	0.020	-0.124	10.640	-0.017	-0.017	0.000	0.000	0.000	0.000
305	A	166	LEU	0	-0.089	0.105	8.397	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	167	ALA	0	0.113	-0.121	11.507	0.086	0.086	0.000	0.000	0.000	0.000
307	A	167	ALA	0	-0.057	0.139	15.919	0.000	0.000	0.000	0.000	0.000	0.000
308	A	168	GLU	0	0.033	-0.151	14.728	0.041	0.041	0.000	0.000	0.000	0.000
309	A	168	GLU	-1	-0.958	-0.772	15.205	-0.113	-0.113	0.000	0.000	0.000	0.000
310	A	169	SER	0	-0.031	-0.120	11.619	0.044	0.044	0.000	0.000	0.000	0.000
311	A	169	SER	0	-0.021	0.092	10.583	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	170	SER	0	-0.018	-0.106	11.580	0.040	0.040	0.000	0.000	0.000	0.000
313	A	170	SER	0	-0.003	0.077	11.814	0.011	0.011	0.000	0.000	0.000	0.000
314	A	171	GLN	0	0.068	-0.108	12.495	0.055	0.055	0.000	0.000	0.000	0.000
315	A	171	GLN	0	-0.078	0.130	16.345	0.003	0.003	0.000	0.000	0.000	0.000
316	A	172	LEU	0	-0.041	-0.134	14.298	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	172	LEU	0	-0.111	0.081	13.495	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	173	GLN	0	0.108	-0.095	12.850	0.018	0.018	0.000	0.000	0.000	0.000
319	A	173	GLN	0	-0.042	0.132	14.251	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	174	HIS	0	-0.047	-0.107	14.061	0.018	0.018	0.000	0.000	0.000	0.000
321	A	174	HIS	1	0.937	0.954	15.360	-0.105	-0.105	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:TYR)