FMO DATABASE

FMODB ID: M982Z

Calculation Name: 1B79-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1B79

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACB0

Base Structure: X-ray

Registration Date: 2025-07-07

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	193
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-776064.635358
FMO2-HF: Nuclear repulsion	736497.069217
FMO2-HF: Total energy	-39567.566142
FMO2-MP2: Total energy	-39683.427509

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:26:PRO)

Summations of interaction energy for fragment #1(A:26:PRO)

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.
-2.369	0.089	0.267	-1.107	-1.618	0.002

Interaction energy analysis for fragmet #1(A:26:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.026

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	28	HIS	0	0.217	0.062	3.886	-1.846	-0.162	-0.014	-0.874	-0.795	0.003
4	A	28	HIS	1	0.643	0.992	7.745	0.238	0.238	0.000	0.000	0.000	0.000
5	A	29	SER	0	-0.056	-0.087	6.572	-0.028	-0.028	0.000	0.000	0.000	0.000
6	A	29	SER	0	-0.016	0.048	7.323	0.043	0.043	0.000	0.000	0.000	0.000
7	A	30	ILE	0	0.133	-0.080	9.042	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	30	ILE	0	-0.022	0.123	12.834	0.008	0.008	0.000	0.000	0.000	0.000
9	A	31	GLU	0	0.064	-0.102	9.696	0.010	0.010	0.000	0.000	0.000	0.000
10	A	31	GLU	-1	-0.934	-0.824	8.821	-0.211	-0.211	0.000	0.000	0.000	0.000
11	A	32	ALA	0	0.125	-0.097	7.140	0.064	0.064	0.000	0.000	0.000	0.000
12	A	32	ALA	0	-0.028	0.128	6.284	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	33	GLU	0	0.102	-0.114	8.221	0.018	0.018	0.000	0.000	0.000	0.000
14	A	33	GLU	-1	-0.852	-0.787	10.945	-0.155	-0.155	0.000	0.000	0.000	0.000
15	A	34	GLN	0	0.081	-0.099	11.544	0.029	0.029	0.000	0.000	0.000	0.000
16	A	34	GLN	0	-0.111	0.079	12.776	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	35	SER	0	0.043	-0.100	10.860	0.047	0.047	0.000	0.000	0.000	0.000
18	A	35	SER	0	-0.073	0.074	9.992	0.001	0.001	0.000	0.000	0.000	0.000
19	A	36	VAL	0	0.054	-0.096	11.637	0.015	0.015	0.000	0.000	0.000	0.000
20	A	36	VAL	0	-0.060	0.101	10.423	0.000	0.000	0.000	0.000	0.000	0.000
21	A	37	LEU	0	0.044	-0.109	12.859	0.020	0.020	0.000	0.000	0.000	0.000
22	A	37	LEU	0	-0.098	0.109	15.240	0.004	0.004	0.000	0.000	0.000	0.000
23	A	38	GLY	0	0.017	-0.094	15.686	0.016	0.016	0.000	0.000	0.000	0.000
24	A	39	GLY	0	0.031	-0.002	15.210	0.014	0.014	0.000	0.000	0.000	0.000
25	A	40	LEU	0	0.052	-0.014	16.168	0.010	0.010	0.000	0.000	0.000	0.000
26	A	40	LEU	0	-0.056	0.101	16.307	0.000	0.000	0.000	0.000	0.000	0.000
27	A	41	MET	0	0.084	-0.078	18.310	0.011	0.011	0.000	0.000	0.000	0.000
28	A	41	MET	0	-0.156	0.051	19.825	0.002	0.002	0.000	0.000	0.000	0.000
29	A	42	LEU	0	-0.012	-0.141	19.731	0.011	0.011	0.000	0.000	0.000	0.000
30	A	42	LEU	0	-0.100	0.085	18.749	0.001	0.001	0.000	0.000	0.000	0.000
31	A	43	ASP	0	0.082	-0.099	20.098	0.009	0.009	0.000	0.000	0.000	0.000
32	A	43	ASP	-1	-0.972	-0.846	19.157	-0.088	-0.088	0.000	0.000	0.000	0.000
33	A	44	ASN	0	0.131	-0.143	20.380	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	44	ASN	0	-0.059	0.123	22.606	0.007	0.007	0.000	0.000	0.000	0.000
35	A	45	GLU	0	0.112	-0.048	22.538	0.002	0.002	0.000	0.000	0.000	0.000
36	A	45	GLU	-1	-1.054	-0.865	22.583	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	46	ARG	0	0.008	-0.091	17.934	0.006	0.006	0.000	0.000	0.000	0.000
38	A	46	ARG	1	0.817	1.024	14.931	0.132	0.132	0.000	0.000	0.000	0.000
39	A	47	TRP	0	0.095	-0.114	17.957	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	47	TRP	0	-0.070	0.109	19.662	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	48	ASP	0	0.133	-0.097	19.209	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	48	ASP	-1	-0.982	-0.825	21.819	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	49	ASP	0	0.149	-0.098	16.927	0.008	0.008	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-1.047	-0.869	15.860	-0.090	-0.090	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.030	-0.089	14.810	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	50	VAL	0	-0.089	0.071	14.235	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	51	ALA	0	0.114	-0.105	15.841	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	51	ALA	0	-0.068	0.126	20.090	0.002	0.002	0.000	0.000	0.000	0.000
49	A	52	GLU	0	-0.023	-0.164	18.074	0.008	0.008	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-1.041	-0.856	17.642	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	53	ARG	0	0.000	-0.136	13.431	0.021	0.021	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.798	1.050	11.715	0.094	0.094	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.023	-0.078	13.799	0.021	0.021	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.121	0.069	12.815	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.109	-0.097	14.966	0.000	0.000	0.000	0.000	0.000	0.000
56	A	55	VAL	0	-0.088	0.101	18.225	0.002	0.002	0.000	0.000	0.000	0.000
57	A	56	ALA	0	0.186	-0.083	16.908	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	56	ALA	0	-0.088	0.109	20.736	0.001	0.001	0.000	0.000	0.000	0.000
59	A	57	ASP	0	-0.029	-0.144	18.113	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	57	ASP	-1	-1.016	-0.882	20.087	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	58	ASP	0	0.139	-0.115	14.729	0.012	0.012	0.000	0.000	0.000	0.000
62	A	58	ASP	-1	-0.890	-0.796	13.684	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	59	PHE	0	0.056	-0.110	13.763	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	59	PHE	0	-0.175	0.088	13.606	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	60	TYR	0	0.084	-0.123	14.090	0.027	0.027	0.000	0.000	0.000	0.000
66	A	60	TYR	0	-0.089	0.092	10.821	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	61	THR	0	0.029	-0.069	15.583	0.020	0.020	0.000	0.000	0.000	0.000
68	A	61	THR	0	-0.009	0.077	16.212	0.004	0.004	0.000	0.000	0.000	0.000
69	A	62	ARG	0	0.106	-0.101	18.271	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	62	ARG	1	0.862	1.081	22.499	0.033	0.033	0.000	0.000	0.000	0.000
71	A	63	PRO	0	0.039	-0.061	20.333	0.001	0.001	0.000	0.000	0.000	0.000
72	A	64	HIS	0	0.168	0.032	17.139	0.007	0.007	0.000	0.000	0.000	0.000
73	A	64	HIS	0	-0.088	0.119	14.772	0.009	0.009	0.000	0.000	0.000	0.000
74	A	65	ARG	0	0.076	-0.076	18.581	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	65	ARG	1	0.766	1.009	18.649	0.051	0.051	0.000	0.000	0.000	0.000
76	A	66	HIS	0	0.145	-0.056	20.023	0.002	0.002	0.000	0.000	0.000	0.000
77	A	66	HIS	0	-0.145	0.064	23.650	0.000	0.000	0.000	0.000	0.000	0.000
78	A	67	ILE	0	0.090	-0.099	21.122	0.007	0.007	0.000	0.000	0.000	0.000
79	A	67	ILE	0	-0.064	0.091	19.703	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	68	PHE	0	0.121	-0.071	19.180	0.003	0.003	0.000	0.000	0.000	0.000
81	A	68	PHE	0	-0.073	0.114	16.780	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	69	THR	0	0.044	-0.090	20.346	0.002	0.002	0.000	0.000	0.000	0.000
83	A	69	THR	0	-0.093	0.024	22.813	0.003	0.003	0.000	0.000	0.000	0.000
84	A	70	GLU	0	0.023	-0.076	23.515	0.005	0.005	0.000	0.000	0.000	0.000
85	A	70	GLU	-1	-0.873	-0.814	24.688	-0.040	-0.040	0.000	0.000	0.000	0.000
86	A	71	MET	0	0.045	-0.131	22.337	0.006	0.006	0.000	0.000	0.000	0.000
87	A	71	MET	0	-0.078	0.106	18.396	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	72	ALA	0	0.172	-0.046	23.424	0.000	0.000	0.000	0.000	0.000	0.000
89	A	72	ALA	0	-0.102	0.083	22.901	0.001	0.001	0.000	0.000	0.000	0.000
90	A	73	ARG	0	0.132	-0.065	24.263	0.003	0.003	0.000	0.000	0.000	0.000
91	A	73	ARG	1	0.733	1.004	27.939	0.033	0.033	0.000	0.000	0.000	0.000
92	A	74	LEU	0	0.030	-0.137	27.314	0.004	0.004	0.000	0.000	0.000	0.000
93	A	74	LEU	0	-0.113	0.082	26.498	0.000	0.000	0.000	0.000	0.000	0.000
94	A	75	GLN	0	0.195	-0.051	25.466	0.004	0.004	0.000	0.000	0.000	0.000
95	A	75	GLN	0	-0.050	0.124	24.336	0.000	0.000	0.000	0.000	0.000	0.000
96	A	76	GLU	0	0.008	-0.099	26.931	0.001	0.001	0.000	0.000	0.000	0.000
97	A	76	GLU	-1	-1.005	-0.867	25.793	-0.038	-0.038	0.000	0.000	0.000	0.000
98	A	77	SER	0	-0.075	-0.136	28.757	0.004	0.004	0.000	0.000	0.000	0.000
99	A	77	SER	0	-0.114	0.036	30.718	0.001	0.001	0.000	0.000	0.000	0.000
100	A	78	GLY	0	-0.050	-0.129	30.543	0.002	0.002	0.000	0.000	0.000	0.000
101	A	79	SER	0	-0.030	-0.014	30.640	0.000	0.000	0.000	0.000	0.000	0.000
102	A	79	SER	0	-0.063	0.065	30.397	0.001	0.001	0.000	0.000	0.000	0.000
103	A	80	PRO	0	0.017	-0.071	27.709	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	81	ILE	0	0.054	-0.012	24.099	0.004	0.004	0.000	0.000	0.000	0.000
105	A	81	ILE	0	-0.066	0.115	21.515	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	82	ASP	0	0.048	-0.082	23.652	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	82	ASP	-1	-0.826	-0.806	26.053	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	83	LEU	0	0.095	-0.088	24.799	0.002	0.002	0.000	0.000	0.000	0.000
109	A	83	LEU	0	-0.145	0.066	24.359	0.000	0.000	0.000	0.000	0.000	0.000
110	A	84	ILE	0	0.032	-0.090	25.629	0.001	0.001	0.000	0.000	0.000	0.000
111	A	84	ILE	0	-0.058	0.088	29.132	0.000	0.000	0.000	0.000	0.000	0.000
112	A	85	THR	0	0.069	-0.095	29.098	0.003	0.003	0.000	0.000	0.000	0.000
113	A	85	THR	0	-0.018	0.061	28.530	0.002	0.002	0.000	0.000	0.000	0.000
114	A	86	LEU	0	0.135	-0.064	25.863	0.004	0.004	0.000	0.000	0.000	0.000
115	A	86	LEU	0	-0.104	0.098	23.045	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	87	ALA	0	0.073	-0.117	27.377	0.002	0.002	0.000	0.000	0.000	0.000
117	A	87	ALA	0	-0.103	0.088	27.693	0.000	0.000	0.000	0.000	0.000	0.000
118	A	88	GLU	0	0.093	-0.105	28.692	0.002	0.002	0.000	0.000	0.000	0.000
119	A	88	GLU	-1	-1.075	-0.860	32.276	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	89	SER	0	0.005	-0.112	30.784	0.004	0.004	0.000	0.000	0.000	0.000
121	A	89	SER	0	-0.017	0.075	29.301	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	90	LEU	0	0.002	-0.120	28.834	0.004	0.004	0.000	0.000	0.000	0.000
123	A	90	LEU	0	-0.046	0.112	25.477	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	91	GLU	0	0.089	-0.137	30.198	0.001	0.001	0.000	0.000	0.000	0.000
125	A	91	GLU	-1	-0.998	-0.836	32.671	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	92	ARG	0	0.014	-0.096	33.094	0.002	0.002	0.000	0.000	0.000	0.000
127	A	92	ARG	1	0.852	1.049	34.024	0.030	0.030	0.000	0.000	0.000	0.000
128	A	93	GLN	0	0.014	-0.121	33.330	0.003	0.003	0.000	0.000	0.000	0.000
129	A	93	GLN	0	-0.134	0.079	30.535	0.002	0.002	0.000	0.000	0.000	0.000
130	A	94	GLY	0	-0.034	-0.120	34.079	0.001	0.001	0.000	0.000	0.000	0.000
131	A	95	GLN	0	0.080	-0.010	30.154	0.001	0.001	0.000	0.000	0.000	0.000
132	A	95	GLN	0	-0.047	0.127	29.187	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	96	LEU	0	0.121	-0.093	28.810	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	96	LEU	0	-0.064	0.135	27.992	0.000	0.000	0.000	0.000	0.000	0.000
135	A	97	ASP	0	0.072	-0.113	28.339	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	97	ASP	-1	-0.967	-0.845	31.519	-0.030	-0.030	0.000	0.000	0.000	0.000
137	A	98	SER	0	-0.038	-0.089	28.255	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	98	SER	0	-0.060	0.041	28.136	0.001	0.001	0.000	0.000	0.000	0.000
139	A	99	VAL	0	0.012	-0.125	24.429	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	99	VAL	0	-0.073	0.133	23.074	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	100	GLY	0	0.011	-0.114	23.468	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	101	GLY	0	0.006	-0.007	25.412	0.001	0.001	0.000	0.000	0.000	0.000
143	A	102	PHE	0	0.146	0.009	26.302	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	102	PHE	0	-0.041	0.098	28.748	0.000	0.000	0.000	0.000	0.000	0.000
145	A	103	ALA	0	0.083	-0.105	26.362	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	103	ALA	0	-0.095	0.110	26.847	0.001	0.001	0.000	0.000	0.000	0.000
147	A	104	TYR	0	0.055	-0.086	22.912	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	104	TYR	0	-0.042	0.053	17.543	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	105	LEU	0	0.078	-0.092	21.667	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	105	LEU	0	-0.047	0.113	22.477	0.001	0.001	0.000	0.000	0.000	0.000
151	A	106	ALA	0	0.147	-0.091	22.413	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	106	ALA	0	-0.159	0.074	25.528	0.001	0.001	0.000	0.000	0.000	0.000
153	A	107	GLU	0	0.063	-0.142	21.376	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	107	GLU	-1	-1.009	-0.847	18.959	-0.084	-0.084	0.000	0.000	0.000	0.000
155	A	108	LEU	0	0.024	-0.139	17.967	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	108	LEU	0	-0.079	0.118	16.608	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	109	SER	0	0.126	-0.033	18.116	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	109	SER	0	-0.098	0.037	22.293	0.001	0.001	0.000	0.000	0.000	0.000
159	A	110	LYS	0	-0.002	-0.089	20.441	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	110	LYS	1	0.824	1.031	21.484	0.057	0.057	0.000	0.000	0.000	0.000
161	A	111	ASN	0	0.065	-0.079	16.911	0.004	0.004	0.000	0.000	0.000	0.000
162	A	111	ASN	0	-0.086	0.069	15.857	0.008	0.008	0.000	0.000	0.000	0.000
163	A	112	THR	0	-0.032	-0.109	14.432	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	112	THR	0	-0.037	0.124	13.768	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	113	PRO	0	0.004	-0.090	13.110	0.014	0.014	0.000	0.000	0.000	0.000
166	A	114	SER	0	0.138	0.049	15.031	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	114	SER	0	-0.032	0.069	18.672	0.002	0.002	0.000	0.000	0.000	0.000
168	A	115	ALA	0	0.021	-0.110	14.900	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	115	ALA	0	-0.118	0.091	14.716	0.004	0.004	0.000	0.000	0.000	0.000
170	A	116	ALA	0	0.081	-0.134	11.108	0.001	0.001	0.000	0.000	0.000	0.000
171	A	116	ALA	0	-0.042	0.144	11.026	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	117	ASN	0	0.117	-0.094	9.700	0.043	0.043	0.000	0.000	0.000	0.000
173	A	117	ASN	0	-0.109	0.078	8.653	0.011	0.011	0.000	0.000	0.000	0.000
174	A	118	ILE	0	0.037	-0.140	9.536	-0.100	-0.100	0.000	0.000	0.000	0.000
175	A	118	ILE	0	0.011	0.162	13.093	0.000	0.000	0.000	0.000	0.000	0.000
176	A	119	SER	0	0.136	-0.030	10.906	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	119	SER	0	-0.044	0.052	11.808	0.007	0.007	0.000	0.000	0.000	0.000
178	A	120	ALA	0	0.166	-0.047	7.240	0.063	0.063	0.000	0.000	0.000	0.000
179	A	120	ALA	0	-0.136	0.069	6.186	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	121	TYR	0	0.055	-0.110	6.371	-0.141	-0.141	0.000	0.000	0.000	0.000
181	A	121	TYR	0	-0.109	0.078	5.723	0.010	0.010	0.000	0.000	0.000	0.000
182	A	122	ALA	0	0.120	-0.087	7.412	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	122	ALA	0	-0.062	0.118	11.498	0.011	0.011	0.000	0.000	0.000	0.000
184	A	123	ASP	0	0.148	-0.104	8.184	0.037	0.037	0.000	0.000	0.000	0.000
185	A	123	ASP	-1	-1.007	-0.843	7.565	-0.096	-0.096	0.000	0.000	0.000	0.000
186	A	124	ILE	0	0.073	-0.105	4.887	0.290	0.329	-0.002	-0.007	-0.031	0.000
187	A	124	ILE	0	-0.162	0.063	2.579	-0.934	-0.199	0.283	-0.226	-0.792	-0.001
188	A	125	VAL	0	0.013	-0.179	5.933	0.112	0.112	0.000	0.000	0.000	0.000
189	A	125	VAL	0	-0.093	0.118	8.449	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	126	ARG	0	0.129	-0.060	9.044	0.042	0.042	0.000	0.000	0.000	0.000
191	A	126	ARG	1	0.835	1.090	10.575	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	127	GLU	0	-0.217	-0.195	6.890	0.008	0.008	0.000	0.000	0.000	0.000
193	A	127	GLU	-1	-0.859	-0.923	8.652	0.329	0.329	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:PRO)