FMO DATABASE

FMODB ID: RYR88

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	OptAll
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	-688858.416928
FMO2-HF: Nuclear repulsion	650851.147593
FMO2-HF: Total energy	-38007.269335
FMO2-MP2: Total energy	-38118.943381

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.
-3.278	-0.672	0.026	-1.192	-1.439	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 : 0.023

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	-0.048	0.085	4.511	-1.228	-0.834	0.003	-0.101	-0.296	0.000
5	A	4	MET	0	0.231	-0.060	2.917	-1.637	0.359	0.026	-1.070	-0.951	0.001
6	A	4	MET	0	-0.157	0.094	4.633	-0.149	-0.098	-0.001	-0.006	-0.043	0.000
7	A	5	ARG	0	0.100	-0.083	4.538	0.248	0.413	-0.002	-0.015	-0.149	0.000
8	A	5	ARG	1	0.717	0.952	5.581	-0.299	-0.299	0.000	0.000	0.000	0.000
9	A	6	LYS	0	0.098	-0.093	5.810	-0.295	-0.295	0.000	0.000	0.000	0.000
10	A	6	LYS	1	0.729	0.978	8.244	-0.914	-0.914	0.000	0.000	0.000	0.000
11	A	7	VAL	0	-0.015	-0.113	8.614	0.008	0.008	0.000	0.000	0.000	0.000
12	A	7	VAL	0	-0.058	0.113	10.451	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	8	VAL	0	0.145	-0.071	12.009	0.034	0.034	0.000	0.000	0.000	0.000
14	A	8	VAL	0	-0.113	0.077	15.246	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	9	ALA	0	0.075	-0.103	15.635	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	9	ALA	0	-0.052	0.100	16.377	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	10	GLU	0	0.096	-0.112	17.968	0.015	0.015	0.000	0.000	0.000	0.000
18	A	10	GLU	-1	-0.950	-0.801	22.272	0.137	0.137	0.000	0.000	0.000	0.000
19	A	11	VAL	0	0.031	-0.116	21.597	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	11	VAL	0	-0.045	0.119	20.830	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	12	SER	0	0.057	-0.093	23.505	0.006	0.006	0.000	0.000	0.000	0.000
22	A	12	SER	0	-0.003	0.102	27.775	0.001	0.001	0.000	0.000	0.000	0.000
23	A	13	ILE	0	0.022	-0.103	27.293	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	13	ILE	0	-0.049	0.107	25.395	0.000	0.000	0.000	0.000	0.000	0.000
25	A	14	ILE	0	0.074	-0.115	29.282	0.003	0.003	0.000	0.000	0.000	0.000
26	A	14	ILE	0	-0.083	0.118	31.666	0.000	0.000	0.000	0.000	0.000	0.000
27	A	15	PRO	0	0.014	-0.105	33.023	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	16	LEU	0	0.037	-0.009	35.048	0.003	0.003	0.000	0.000	0.000	0.000
29	A	16	LEU	0	-0.133	0.087	36.201	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	17	GLY	0	0.118	-0.067	38.238	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	18	LYS	0	-0.037	-0.067	40.723	0.001	0.001	0.000	0.000	0.000	0.000
32	A	18	LYS	1	0.901	1.107	44.347	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	19	GLY	0	0.067	-0.086	43.814	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	20	ALA	0	0.095	0.015	43.512	0.000	0.000	0.000	0.000	0.000	0.000
35	A	20	ALA	0	-0.064	0.117	45.763	0.000	0.000	0.000	0.000	0.000	0.000
36	A	21	SER	0	0.058	-0.090	40.825	0.002	0.002	0.000	0.000	0.000	0.000
37	A	21	SER	0	-0.024	0.054	40.253	0.001	0.001	0.000	0.000	0.000	0.000
38	A	22	VAL	0	-0.053	-0.111	36.667	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	22	VAL	0	0.042	0.157	35.652	0.000	0.000	0.000	0.000	0.000	0.000
40	A	23	SER	0	0.105	-0.069	35.227	0.002	0.002	0.000	0.000	0.000	0.000
41	A	23	SER	0	-0.023	0.079	36.468	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	24	LYS	0	0.100	-0.071	34.468	0.006	0.006	0.000	0.000	0.000	0.000
43	A	24	LYS	1	0.861	1.066	36.446	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	25	TYR	0	0.029	-0.119	33.251	0.001	0.001	0.000	0.000	0.000	0.000
45	A	25	TYR	0	-0.078	0.095	33.267	0.000	0.000	0.000	0.000	0.000	0.000
46	A	26	VAL	0	0.147	-0.055	30.592	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	26	VAL	0	-0.073	0.101	30.159	0.000	0.000	0.000	0.000	0.000	0.000
48	A	27	LYS	0	0.126	-0.075	29.523	0.008	0.008	0.000	0.000	0.000	0.000
49	A	27	LYS	1	0.867	1.061	31.579	-0.058	-0.058	0.000	0.000	0.000	0.000
50	A	28	LYS	0	0.064	-0.083	29.484	0.007	0.007	0.000	0.000	0.000	0.000
51	A	28	LYS	1	0.700	0.962	30.416	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	29	ALA	0	0.131	-0.092	26.795	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	29	ALA	0	-0.087	0.104	26.373	0.000	0.000	0.000	0.000	0.000	0.000
54	A	30	ILE	0	0.118	-0.068	25.247	0.005	0.005	0.000	0.000	0.000	0.000
55	A	30	ILE	0	-0.130	0.073	26.223	0.001	0.001	0.000	0.000	0.000	0.000
56	A	31	GLU	0	0.030	-0.113	25.330	0.017	0.017	0.000	0.000	0.000	0.000
57	A	31	GLU	-1	-0.920	-0.823	28.046	0.090	0.090	0.000	0.000	0.000	0.000
58	A	32	VAL	0	0.052	-0.096	24.444	0.006	0.006	0.000	0.000	0.000	0.000
59	A	32	VAL	0	-0.097	0.094	22.698	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	33	PHE	0	0.066	-0.096	20.885	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	33	PHE	0	-0.013	0.092	21.046	0.001	0.001	0.000	0.000	0.000	0.000
62	A	34	LYS	0	0.059	-0.086	20.020	0.022	0.022	0.000	0.000	0.000	0.000
63	A	34	LYS	1	0.734	0.972	23.326	-0.116	-0.116	0.000	0.000	0.000	0.000
64	A	35	LYS	0	0.034	-0.081	20.959	0.015	0.015	0.000	0.000	0.000	0.000
65	A	35	LYS	1	0.767	0.976	21.269	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	36	TYR	0	0.030	-0.090	16.829	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	36	TYR	0	-0.148	0.029	15.899	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	37	ASP	0	0.124	-0.079	13.549	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	37	ASP	-1	-1.021	-0.854	12.028	0.617	0.617	0.000	0.000	0.000	0.000
70	A	38	LEU	0	0.017	-0.133	13.369	0.095	0.095	0.000	0.000	0.000	0.000
71	A	38	LEU	0	-0.084	0.086	13.823	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	39	LYS	0	0.117	-0.064	15.816	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	39	LYS	1	0.762	0.993	15.300	-0.507	-0.507	0.000	0.000	0.000	0.000
74	A	40	VAL	0	0.016	-0.098	18.130	0.003	0.003	0.000	0.000	0.000	0.000
75	A	40	VAL	0	-0.111	0.077	19.933	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	41	GLU	0	0.162	-0.061	21.305	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	41	GLU	-1	-1.011	-0.870	21.305	0.241	0.241	0.000	0.000	0.000	0.000
78	A	42	THR	0	0.062	-0.078	23.730	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	42	THR	0	-0.045	0.056	26.714	0.002	0.002	0.000	0.000	0.000	0.000
80	A	43	ASN	0	0.054	-0.042	26.685	0.002	0.002	0.000	0.000	0.000	0.000
81	A	43	ASN	0	-0.073	0.054	26.179	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	44	ALA	0	0.136	-0.099	29.099	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	44	ALA	0	-0.079	0.099	33.393	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	45	MET	0	-0.026	-0.141	30.514	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	45	MET	0	-0.081	0.104	30.393	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	46	GLY	0	0.009	-0.109	27.223	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	47	THR	0	-0.033	-0.002	24.380	0.001	0.001	0.000	0.000	0.000	0.000
88	A	47	THR	0	-0.020	0.078	22.444	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	48	VAL	0	0.117	-0.073	21.562	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	48	VAL	0	-0.099	0.087	20.060	0.002	0.002	0.000	0.000	0.000	0.000
91	A	49	LEU	0	0.089	-0.090	18.063	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	49	LEU	0	-0.069	0.100	17.241	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	50	GLU	0	0.078	-0.115	14.723	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	50	GLU	-1	-0.831	-0.775	13.345	0.597	0.597	0.000	0.000	0.000	0.000
95	A	51	GLY	0	0.061	-0.063	11.430	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	52	ASP	0	0.142	0.023	8.601	0.071	0.071	0.000	0.000	0.000	0.000
97	A	52	ASP	-1	-0.854	-0.789	6.482	0.338	0.338	0.000	0.000	0.000	0.000
98	A	53	LEU	0	0.087	-0.097	9.288	-0.103	-0.103	0.000	0.000	0.000	0.000
99	A	53	LEU	0	-0.091	0.078	10.210	0.000	0.000	0.000	0.000	0.000	0.000
100	A	54	ASP	0	0.059	-0.114	10.030	0.005	0.005	0.000	0.000	0.000	0.000
101	A	54	ASP	-1	-0.924	-0.803	9.545	-0.320	-0.320	0.000	0.000	0.000	0.000
102	A	55	GLU	0	0.035	-0.138	11.309	-0.072	-0.072	0.000	0.000	0.000	0.000
103	A	55	GLU	-1	-0.844	-0.785	10.866	-0.064	-0.064	0.000	0.000	0.000	0.000
104	A	56	ILE	0	0.106	-0.077	13.161	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	56	ILE	0	-0.103	0.091	13.150	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	57	LEU	0	0.057	-0.126	14.674	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	57	LEU	0	-0.106	0.101	13.605	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	58	LYS	0	0.029	-0.129	15.738	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	58	LYS	1	0.716	0.991	11.505	0.227	0.227	0.000	0.000	0.000	0.000
110	A	59	ALA	0	0.113	-0.084	17.217	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	59	ALA	0	-0.029	0.123	17.802	0.008	0.008	0.000	0.000	0.000	0.000
112	A	60	PHE	0	0.051	-0.087	18.971	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	60	PHE	0	-0.092	0.085	19.713	0.001	0.001	0.000	0.000	0.000	0.000
114	A	61	LYS	0	0.099	-0.089	20.438	0.002	0.002	0.000	0.000	0.000	0.000
115	A	61	LYS	1	0.873	1.075	20.659	0.072	0.072	0.000	0.000	0.000	0.000
116	A	62	GLU	0	0.098	-0.124	21.651	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	62	GLU	-1	-0.849	-0.709	21.945	0.006	0.006	0.000	0.000	0.000	0.000
118	A	63	ALA	0	0.087	-0.083	23.118	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	63	ALA	0	-0.038	0.120	23.700	0.003	0.003	0.000	0.000	0.000	0.000
120	A	64	HIS	0	0.090	-0.083	24.905	0.001	0.001	0.000	0.000	0.000	0.000
121	A	64	HIS	0	-0.049	0.120	25.506	0.007	0.007	0.000	0.000	0.000	0.000
122	A	65	SER	0	-0.016	-0.122	26.228	0.002	0.002	0.000	0.000	0.000	0.000
123	A	65	SER	0	-0.065	0.050	25.542	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	66	THR	0	0.039	-0.074	27.450	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	66	THR	0	-0.056	0.058	26.620	0.000	0.000	0.000	0.000	0.000	0.000
126	A	67	VAL	0	0.051	-0.081	29.175	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	67	VAL	0	-0.086	0.090	29.480	0.001	0.001	0.000	0.000	0.000	0.000
128	A	68	LEU	0	0.129	-0.102	30.776	0.001	0.001	0.000	0.000	0.000	0.000
129	A	68	LEU	0	-0.129	0.086	30.656	0.000	0.000	0.000	0.000	0.000	0.000
130	A	69	ASN	0	0.107	-0.065	32.030	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	69	ASN	0	-0.195	0.031	31.943	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	70	ASP	0	0.048	-0.087	33.732	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	70	ASP	-1	-0.921	-0.842	35.308	0.017	0.017	0.000	0.000	0.000	0.000
134	A	71	VAL	0	0.007	-0.112	36.213	0.001	0.001	0.000	0.000	0.000	0.000
135	A	71	VAL	0	-0.062	0.070	35.389	0.001	0.001	0.000	0.000	0.000	0.000
136	A	72	ASP	0	0.120	-0.079	36.472	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	72	ASP	-1	-0.954	-0.839	40.063	0.003	0.003	0.000	0.000	0.000	0.000
138	A	73	ARG	0	0.104	-0.077	35.681	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	73	ARG	1	0.826	1.049	35.940	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	74	VAL	0	0.055	-0.134	32.256	0.003	0.003	0.000	0.000	0.000	0.000
141	A	74	VAL	0	-0.062	0.142	30.636	0.000	0.000	0.000	0.000	0.000	0.000
142	A	75	VAL	0	0.033	-0.109	31.527	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	75	VAL	0	-0.091	0.102	31.522	0.000	0.000	0.000	0.000	0.000	0.000
144	A	76	SER	0	0.011	-0.094	27.502	0.005	0.005	0.000	0.000	0.000	0.000
145	A	76	SER	0	0.001	0.057	26.553	0.002	0.002	0.000	0.000	0.000	0.000
146	A	77	SER	0	-0.009	-0.084	25.668	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	77	SER	0	0.000	0.064	26.206	0.001	0.001	0.000	0.000	0.000	0.000
148	A	78	LEU	0	0.089	-0.092	21.266	0.006	0.006	0.000	0.000	0.000	0.000
149	A	78	LEU	0	-0.091	0.105	17.931	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	79	LYS	0	0.079	-0.102	21.254	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	79	LYS	1	0.771	1.017	21.597	-0.126	-0.126	0.000	0.000	0.000	0.000
152	A	80	ILE	0	0.038	-0.118	16.932	0.013	0.013	0.000	0.000	0.000	0.000
153	A	80	ILE	0	-0.057	0.115	14.909	0.001	0.001	0.000	0.000	0.000	0.000
154	A	81	ASP	0	0.123	-0.075	16.628	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	81	ASP	-1	-0.963	-0.817	17.813	0.265	0.265	0.000	0.000	0.000	0.000
156	A	82	GLU	0	0.156	-0.106	13.351	0.051	0.051	0.000	0.000	0.000	0.000
157	A	82	GLU	-1	-0.894	-0.747	10.149	0.354	0.354	0.000	0.000	0.000	0.000
158	A	83	ARG	0	-0.014	-0.096	13.643	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	83	ARG	1	0.743	0.970	14.752	-0.307	-0.307	0.000	0.000	0.000	0.000
160	A	84	LYS	0	0.124	-0.066	11.844	0.082	0.082	0.000	0.000	0.000	0.000
161	A	84	LYS	1	0.892	1.053	11.868	-0.265	-0.265	0.000	0.000	0.000	0.000
162	A	85	ASP	0	0.071	-0.069	12.764	0.024	0.024	0.000	0.000	0.000	0.000
163	A	85	ASP	-1	-0.809	-0.778	16.865	0.298	0.298	0.000	0.000	0.000	0.000
164	A	86	LYS	0	0.014	-0.096	14.678	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	86	LYS	1	0.834	1.011	16.589	-0.285	-0.285	0.000	0.000	0.000	0.000
166	A	87	GLU	0	0.124	-0.090	12.083	0.007	0.007	0.000	0.000	0.000	0.000
167	A	87	GLU	-1	-0.824	-0.729	11.535	0.809	0.809	0.000	0.000	0.000	0.000
168	A	88	ASN	0	0.031	-0.077	11.839	-0.111	-0.111	0.000	0.000	0.000	0.000
169	A	88	ASN	0	-0.097	0.090	10.498	-0.083	-0.083	0.000	0.000	0.000	0.000
170	A	89	THR	0	0.078	-0.072	13.361	0.035	0.035	0.000	0.000	0.000	0.000
171	A	89	THR	0	-0.101	0.018	13.812	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	90	ILE	0	0.111	-0.103	15.594	-0.035	-0.035	0.000	0.000	0.000	0.000
173	A	90	ILE	0	-0.033	0.130	17.764	0.001	0.001	0.000	0.000	0.000	0.000
174	A	91	GLU	0	0.122	-0.106	18.826	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	91	GLU	-1	-0.948	-0.795	18.992	0.374	0.374	0.000	0.000	0.000	0.000
176	A	92	ARG	0	0.123	-0.085	18.524	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	92	ARG	1	0.770	1.015	16.313	-0.389	-0.389	0.000	0.000	0.000	0.000
178	A	93	LYS	0	0.008	-0.100	19.644	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	93	LYS	1	0.753	0.969	18.557	-0.260	-0.260	0.000	0.000	0.000	0.000
180	A	94	LEU	0	0.080	-0.083	21.251	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	94	LEU	0	-0.039	0.105	23.230	0.000	0.000	0.000	0.000	0.000	0.000
182	A	95	LYS	0	0.122	-0.062	23.332	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	95	LYS	1	0.768	0.989	22.228	-0.288	-0.288	0.000	0.000	0.000	0.000
184	A	96	ALA	0	0.105	-0.071	23.373	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	96	ALA	0	-0.151	0.052	22.657	0.004	0.004	0.000	0.000	0.000	0.000
186	A	97	ILE	0	-0.003	-0.113	24.647	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	97	ILE	0	-0.107	0.089	25.126	0.000	0.000	0.000	0.000	0.000	0.000
188	A	98	GLY	0	0.005	-0.105	27.347	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	99	GLU	0	-0.116	-0.063	27.320	0.000	0.000	0.000	0.000	0.000	0.000
190	A	99	GLU	-1	-0.914	-0.945	27.552	0.142	0.142	0.000	0.000	0.000	0.000

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