FMO DATABASE

FMODB ID: ZN3VN

Calculation Name: 2EPI-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EPI

Chain ID: A

ChEMBL ID:

UniProt ID: Q58452

Base Structure: X-ray

Registration Date: 2025-07-10

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	OptHSide
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	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-688264.925002
FMO2-HF: Nuclear repulsion	650257.875755
FMO2-HF: Total energy	-38007.049247
FMO2-MP2: Total energy	-38118.742734

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:ILE)

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

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.
-3.459	-0.402	0.071	-1.429	-1.7	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.083 / q_NPA : 0.028

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	3	PHE	0	-0.077	0.085	4.764	-0.953	-0.583	0.000	-0.123	-0.247	0.000
5	A	4	MET	0	0.171	-0.078	2.679	-1.798	0.426	0.070	-1.128	-1.166	0.002
6	A	4	MET	0	-0.162	0.090	4.117	-0.144	-0.065	-0.001	-0.014	-0.064	0.000
7	A	5	ARG	0	0.134	-0.089	3.775	-0.140	0.244	0.002	-0.164	-0.223	-0.001
8	A	5	ARG	1	0.691	0.968	5.767	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	6	LYS	0	0.123	-0.081	6.088	-0.174	-0.174	0.000	0.000	0.000	0.000
10	A	6	LYS	1	0.739	0.990	8.210	-0.832	-0.832	0.000	0.000	0.000	0.000
11	A	7	VAL	0	-0.032	-0.120	8.908	0.001	0.001	0.000	0.000	0.000	0.000
12	A	7	VAL	0	-0.017	0.112	10.790	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	8	VAL	0	0.135	-0.059	12.427	0.033	0.033	0.000	0.000	0.000	0.000
14	A	8	VAL	0	-0.111	0.078	15.274	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	9	ALA	0	0.087	-0.107	15.984	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	9	ALA	0	-0.055	0.097	16.860	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	10	GLU	0	0.121	-0.109	18.441	0.017	0.017	0.000	0.000	0.000	0.000
18	A	10	GLU	-1	-0.995	-0.812	22.648	0.096	0.096	0.000	0.000	0.000	0.000
19	A	11	VAL	0	0.039	-0.122	22.026	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	11	VAL	0	-0.064	0.109	21.015	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	12	SER	0	0.059	-0.088	23.731	0.008	0.008	0.000	0.000	0.000	0.000
22	A	12	SER	0	0.006	0.110	27.963	0.000	0.000	0.000	0.000	0.000	0.000
23	A	13	ILE	0	0.050	-0.108	27.463	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	13	ILE	0	-0.074	0.124	25.735	0.000	0.000	0.000	0.000	0.000	0.000
25	A	14	ILE	0	0.083	-0.126	29.399	0.004	0.004	0.000	0.000	0.000	0.000
26	A	14	ILE	0	-0.094	0.116	31.834	0.000	0.000	0.000	0.000	0.000	0.000
27	A	15	PRO	0	0.003	-0.094	33.062	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	16	LEU	0	0.073	0.001	35.142	0.003	0.003	0.000	0.000	0.000	0.000
29	A	16	LEU	0	-0.136	0.084	36.606	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	17	GLY	0	0.095	-0.078	38.407	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	18	LYS	0	0.020	-0.053	40.693	0.001	0.001	0.000	0.000	0.000	0.000
32	A	18	LYS	1	0.901	1.108	44.692	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	19	GLY	0	0.007	-0.088	43.457	0.001	0.001	0.000	0.000	0.000	0.000
34	A	20	ALA	0	0.117	0.008	43.200	0.000	0.000	0.000	0.000	0.000	0.000
35	A	20	ALA	0	-0.089	0.109	45.170	0.000	0.000	0.000	0.000	0.000	0.000
36	A	21	SER	0	0.085	-0.089	40.754	0.001	0.001	0.000	0.000	0.000	0.000
37	A	21	SER	0	-0.006	0.060	40.555	0.001	0.001	0.000	0.000	0.000	0.000
38	A	22	VAL	0	-0.060	-0.110	36.987	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	22	VAL	0	0.026	0.150	35.788	0.000	0.000	0.000	0.000	0.000	0.000
40	A	23	SER	0	0.111	-0.072	35.281	0.001	0.001	0.000	0.000	0.000	0.000
41	A	23	SER	0	-0.021	0.084	36.411	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	24	LYS	0	0.093	-0.074	34.553	0.005	0.005	0.000	0.000	0.000	0.000
43	A	24	LYS	1	0.879	1.073	36.809	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	25	TYR	0	0.042	-0.122	33.417	0.002	0.002	0.000	0.000	0.000	0.000
45	A	25	TYR	0	-0.045	0.109	33.291	0.000	0.000	0.000	0.000	0.000	0.000
46	A	26	VAL	0	0.127	-0.071	30.757	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	26	VAL	0	-0.065	0.107	30.242	0.000	0.000	0.000	0.000	0.000	0.000
48	A	27	LYS	0	0.114	-0.079	29.647	0.006	0.006	0.000	0.000	0.000	0.000
49	A	27	LYS	1	0.854	1.057	31.823	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	28	LYS	0	0.067	-0.078	29.581	0.008	0.008	0.000	0.000	0.000	0.000
51	A	28	LYS	1	0.673	0.937	30.476	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	29	ALA	0	0.138	-0.091	26.999	0.000	0.000	0.000	0.000	0.000	0.000
53	A	29	ALA	0	-0.084	0.107	26.638	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	30	ILE	0	0.138	-0.070	25.268	0.003	0.003	0.000	0.000	0.000	0.000
55	A	30	ILE	0	-0.139	0.070	25.743	0.001	0.001	0.000	0.000	0.000	0.000
56	A	31	GLU	0	0.033	-0.118	24.741	0.015	0.015	0.000	0.000	0.000	0.000
57	A	31	GLU	-1	-0.926	-0.817	27.688	0.087	0.087	0.000	0.000	0.000	0.000
58	A	32	VAL	0	0.048	-0.104	24.208	0.008	0.008	0.000	0.000	0.000	0.000
59	A	32	VAL	0	-0.114	0.095	22.465	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	33	PHE	0	0.079	-0.089	20.640	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	33	PHE	0	-0.007	0.095	20.708	0.000	0.000	0.000	0.000	0.000	0.000
62	A	34	LYS	0	0.027	-0.101	19.846	0.022	0.022	0.000	0.000	0.000	0.000
63	A	34	LYS	1	0.775	0.996	23.215	-0.110	-0.110	0.000	0.000	0.000	0.000
64	A	35	LYS	0	0.054	-0.080	20.936	0.017	0.017	0.000	0.000	0.000	0.000
65	A	35	LYS	1	0.769	0.981	21.296	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	36	TYR	0	0.019	-0.073	16.936	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	36	TYR	0	-0.166	0.023	15.900	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	37	ASP	0	0.134	-0.086	13.652	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	37	ASP	-1	-1.038	-0.853	12.129	0.594	0.594	0.000	0.000	0.000	0.000
70	A	38	LEU	0	0.033	-0.134	13.285	0.087	0.087	0.000	0.000	0.000	0.000
71	A	38	LEU	0	-0.092	0.078	13.418	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	39	LYS	0	0.085	-0.080	15.595	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	39	LYS	1	0.805	1.002	14.747	-0.508	-0.508	0.000	0.000	0.000	0.000
74	A	40	VAL	0	0.047	-0.100	17.770	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	40	VAL	0	-0.118	0.082	19.993	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	41	GLU	0	0.115	-0.080	20.976	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	41	GLU	-1	-1.044	-0.863	21.370	0.205	0.205	0.000	0.000	0.000	0.000
78	A	42	THR	0	0.056	-0.074	23.551	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	42	THR	0	-0.046	0.057	26.388	0.002	0.002	0.000	0.000	0.000	0.000
80	A	43	ASN	0	0.117	-0.015	26.541	0.002	0.002	0.000	0.000	0.000	0.000
81	A	43	ASN	0	-0.067	0.067	26.325	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	44	ALA	0	0.125	-0.109	29.121	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	44	ALA	0	-0.088	0.097	33.543	0.000	0.000	0.000	0.000	0.000	0.000
84	A	45	MET	0	-0.039	-0.146	30.569	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	45	MET	0	-0.083	0.103	30.667	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	46	GLY	0	0.031	-0.099	27.320	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	47	THR	0	-0.043	-0.002	24.517	0.004	0.004	0.000	0.000	0.000	0.000
88	A	47	THR	0	-0.037	0.067	22.520	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	48	VAL	0	0.128	-0.082	21.601	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	48	VAL	0	-0.092	0.098	19.991	0.002	0.002	0.000	0.000	0.000	0.000
91	A	49	LEU	0	0.086	-0.099	18.148	0.007	0.007	0.000	0.000	0.000	0.000
92	A	49	LEU	0	-0.061	0.101	17.331	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	50	GLU	0	0.086	-0.101	14.881	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	50	GLU	-1	-0.840	-0.779	13.369	0.516	0.516	0.000	0.000	0.000	0.000
95	A	51	GLY	0	0.013	-0.090	11.359	0.019	0.019	0.000	0.000	0.000	0.000
96	A	52	ASP	0	0.132	0.014	8.701	0.029	0.029	0.000	0.000	0.000	0.000
97	A	52	ASP	-1	-0.812	-0.781	7.046	0.009	0.009	0.000	0.000	0.000	0.000
98	A	53	LEU	0	0.077	-0.091	9.320	-0.049	-0.049	0.000	0.000	0.000	0.000
99	A	53	LEU	0	-0.077	0.087	10.146	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	54	ASP	0	0.096	-0.124	10.105	0.037	0.037	0.000	0.000	0.000	0.000
101	A	54	ASP	-1	-1.002	-0.839	9.517	-0.487	-0.487	0.000	0.000	0.000	0.000
102	A	55	GLU	0	0.035	-0.131	11.398	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	55	GLU	-1	-0.839	-0.777	10.901	-0.078	-0.078	0.000	0.000	0.000	0.000
104	A	56	ILE	0	0.113	-0.083	13.298	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	56	ILE	0	-0.094	0.097	13.475	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	57	LEU	0	0.065	-0.114	14.830	0.010	0.010	0.000	0.000	0.000	0.000
107	A	57	LEU	0	-0.105	0.103	13.626	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	58	LYS	0	0.018	-0.148	15.787	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	58	LYS	1	0.781	1.022	11.669	0.245	0.245	0.000	0.000	0.000	0.000
110	A	59	ALA	0	0.085	-0.074	17.308	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	59	ALA	0	-0.026	0.121	17.806	0.007	0.007	0.000	0.000	0.000	0.000
112	A	60	PHE	0	0.038	-0.098	19.018	0.004	0.004	0.000	0.000	0.000	0.000
113	A	60	PHE	0	-0.096	0.089	19.856	0.000	0.000	0.000	0.000	0.000	0.000
114	A	61	LYS	0	0.102	-0.091	20.451	0.006	0.006	0.000	0.000	0.000	0.000
115	A	61	LYS	1	0.864	1.071	20.910	0.095	0.095	0.000	0.000	0.000	0.000
116	A	62	GLU	0	0.093	-0.114	21.716	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	62	GLU	-1	-0.842	-0.719	22.107	0.001	0.001	0.000	0.000	0.000	0.000
118	A	63	ALA	0	0.100	-0.080	23.277	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	63	ALA	0	-0.047	0.114	23.769	0.003	0.003	0.000	0.000	0.000	0.000
120	A	64	HIS	0	0.057	-0.105	25.021	0.004	0.004	0.000	0.000	0.000	0.000
121	A	64	HIS	0	-0.031	0.125	25.539	0.005	0.005	0.000	0.000	0.000	0.000
122	A	65	SER	0	-0.012	-0.124	26.276	0.003	0.003	0.000	0.000	0.000	0.000
123	A	65	SER	0	-0.064	0.051	25.649	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	66	THR	0	0.040	-0.066	27.571	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	66	THR	0	-0.073	0.053	26.816	0.001	0.001	0.000	0.000	0.000	0.000
126	A	67	VAL	0	0.074	-0.085	29.349	0.000	0.000	0.000	0.000	0.000	0.000
127	A	67	VAL	0	-0.086	0.100	29.680	0.001	0.001	0.000	0.000	0.000	0.000
128	A	68	LEU	0	0.124	-0.106	30.970	0.003	0.003	0.000	0.000	0.000	0.000
129	A	68	LEU	0	-0.132	0.091	30.957	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	69	ASN	0	0.097	-0.068	32.196	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	69	ASN	0	-0.198	0.027	32.077	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	70	ASP	0	0.068	-0.085	33.816	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	70	ASP	-1	-0.936	-0.827	35.478	0.009	0.009	0.000	0.000	0.000	0.000
134	A	71	VAL	0	-0.011	-0.073	36.057	0.001	0.001	0.000	0.000	0.000	0.000
135	A	71	VAL	0	-0.091	0.051	35.359	0.001	0.001	0.000	0.000	0.000	0.000
136	A	72	ASP	0	0.187	-0.081	36.629	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	72	ASP	-1	-0.991	-0.847	39.871	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	73	ARG	0	0.108	-0.081	35.590	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	73	ARG	1	0.821	1.048	35.839	0.007	0.007	0.000	0.000	0.000	0.000
140	A	74	VAL	0	0.066	-0.135	32.252	0.004	0.004	0.000	0.000	0.000	0.000
141	A	74	VAL	0	-0.072	0.143	30.686	0.000	0.000	0.000	0.000	0.000	0.000
142	A	75	VAL	0	0.053	-0.105	31.429	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	75	VAL	0	-0.100	0.101	31.454	0.000	0.000	0.000	0.000	0.000	0.000
144	A	76	SER	0	0.015	-0.107	27.407	0.007	0.007	0.000	0.000	0.000	0.000
145	A	76	SER	0	-0.009	0.062	26.503	0.002	0.002	0.000	0.000	0.000	0.000
146	A	77	SER	0	0.012	-0.093	26.163	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	77	SER	0	-0.031	0.078	26.577	0.000	0.000	0.000	0.000	0.000	0.000
148	A	78	LEU	0	0.110	-0.097	21.612	0.011	0.011	0.000	0.000	0.000	0.000
149	A	78	LEU	0	-0.085	0.108	18.333	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	79	LYS	0	0.078	-0.099	21.484	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	79	LYS	1	0.762	1.019	21.760	-0.081	-0.081	0.000	0.000	0.000	0.000
152	A	80	ILE	0	0.046	-0.121	17.094	0.017	0.017	0.000	0.000	0.000	0.000
153	A	80	ILE	0	-0.053	0.116	15.049	0.000	0.000	0.000	0.000	0.000	0.000
154	A	81	ASP	0	0.143	-0.067	16.980	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	81	ASP	-1	-0.982	-0.817	18.115	0.174	0.174	0.000	0.000	0.000	0.000
156	A	82	GLU	0	0.126	-0.117	13.672	0.042	0.042	0.000	0.000	0.000	0.000
157	A	82	GLU	-1	-0.897	-0.753	10.395	0.157	0.157	0.000	0.000	0.000	0.000
158	A	83	ARG	0	0.006	-0.091	13.625	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	83	ARG	1	0.722	0.961	14.676	-0.223	-0.223	0.000	0.000	0.000	0.000
160	A	84	LYS	0	0.142	-0.064	11.715	0.060	0.060	0.000	0.000	0.000	0.000
161	A	84	LYS	1	0.883	1.055	11.961	-0.113	-0.113	0.000	0.000	0.000	0.000
162	A	85	ASP	0	0.056	-0.083	12.708	0.038	0.038	0.000	0.000	0.000	0.000
163	A	85	ASP	-1	-0.813	-0.780	16.808	0.216	0.216	0.000	0.000	0.000	0.000
164	A	86	LYS	0	0.008	-0.074	14.423	0.001	0.001	0.000	0.000	0.000	0.000
165	A	86	LYS	1	0.864	1.024	16.339	-0.217	-0.217	0.000	0.000	0.000	0.000
166	A	87	GLU	0	0.132	-0.107	12.094	0.008	0.008	0.000	0.000	0.000	0.000
167	A	87	GLU	-1	-0.848	-0.743	11.693	0.688	0.688	0.000	0.000	0.000	0.000
168	A	88	ASN	0	0.025	-0.087	11.749	-0.084	-0.084	0.000	0.000	0.000	0.000
169	A	88	ASN	0	-0.093	0.083	10.579	-0.056	-0.056	0.000	0.000	0.000	0.000
170	A	89	THR	0	0.085	-0.068	13.075	0.034	0.034	0.000	0.000	0.000	0.000
171	A	89	THR	0	-0.072	0.035	13.212	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	90	ILE	0	0.128	-0.094	15.302	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	90	ILE	0	-0.031	0.138	17.753	0.001	0.001	0.000	0.000	0.000	0.000
174	A	91	GLU	0	0.086	-0.114	18.345	-0.036	-0.036	0.000	0.000	0.000	0.000
175	A	91	GLU	-1	-0.943	-0.792	18.459	0.348	0.348	0.000	0.000	0.000	0.000
176	A	92	ARG	0	0.115	-0.084	18.186	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	92	ARG	1	0.762	1.009	16.279	-0.310	-0.310	0.000	0.000	0.000	0.000
178	A	93	LYS	0	0.013	-0.114	19.309	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	93	LYS	1	0.772	0.985	18.545	-0.189	-0.189	0.000	0.000	0.000	0.000
180	A	94	LEU	0	0.068	-0.093	20.977	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	94	LEU	0	-0.034	0.110	22.903	0.000	0.000	0.000	0.000	0.000	0.000
182	A	95	LYS	0	0.148	-0.067	22.941	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	95	LYS	1	0.775	0.993	21.925	-0.264	-0.264	0.000	0.000	0.000	0.000
184	A	96	ALA	0	0.083	-0.061	23.293	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	96	ALA	0	-0.149	0.053	22.592	0.002	0.002	0.000	0.000	0.000	0.000
186	A	97	ILE	0	-0.020	-0.117	24.564	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	97	ILE	0	-0.104	0.093	25.171	0.000	0.000	0.000	0.000	0.000	0.000
188	A	98	GLY	0	-0.013	-0.127	27.213	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	99	GLU	0	-0.095	-0.044	27.338	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	99	GLU	-1	-0.917	-0.944	27.305	0.120	0.120	0.000	0.000	0.000	0.000

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