FMO DATABASE

FMODB ID: N2YZQ

Calculation Name: 4AFL-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4AFL

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UNL4

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-685281.548577
FMO2-HF: Nuclear repulsion	642260.313662
FMO2-HF: Total energy	-43021.234915
FMO2-MP2: Total energy	-43142.952786

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:3:ALA)

Summations of interaction energy for fragment #1(A:3:ALA)

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.
-6.147	-3.339	0.044	-1.531	-1.322	0.005

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.140 / q_NPA : -0.007

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	5	MET	0	0.215	0.056	3.239	-3.799	-1.431	0.026	-1.371	-1.023	0.004
5	A	5	MET	0	-0.112	0.095	3.512	0.710	1.052	0.020	-0.152	-0.210	0.001
6	A	6	TYR	0	0.042	-0.112	4.968	-1.271	-1.173	-0.002	-0.008	-0.089	0.000
7	A	6	TYR	0	-0.104	0.076	6.579	0.103	0.103	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.136	-0.069	7.455	-0.380	-0.380	0.000	0.000	0.000	0.000
9	A	7	LEU	0	-0.111	0.083	8.064	0.005	0.005	0.000	0.000	0.000	0.000
10	A	8	GLU	0	0.100	-0.113	7.753	-0.266	-0.266	0.000	0.000	0.000	0.000
11	A	8	GLU	-1	-1.038	-0.849	6.331	-0.458	-0.458	0.000	0.000	0.000	0.000
12	A	9	HIS	0	0.066	-0.088	8.827	-0.265	-0.265	0.000	0.000	0.000	0.000
13	A	9	HIS	0	-0.134	0.044	8.508	0.395	0.395	0.000	0.000	0.000	0.000
14	A	10	TYR	0	0.105	-0.072	10.818	-0.117	-0.117	0.000	0.000	0.000	0.000
15	A	10	TYR	0	-0.149	0.038	12.488	0.023	0.023	0.000	0.000	0.000	0.000
16	A	11	LEU	0	0.040	-0.121	12.404	-0.055	-0.055	0.000	0.000	0.000	0.000
17	A	11	LEU	0	-0.101	0.094	11.927	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	12	ASP	0	0.064	-0.116	13.102	-0.139	-0.139	0.000	0.000	0.000	0.000
19	A	12	ASP	-1	-0.872	-0.777	11.428	0.337	0.337	0.000	0.000	0.000	0.000
20	A	13	SER	0	0.002	-0.080	14.391	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	13	SER	0	-0.046	0.078	17.516	0.028	0.028	0.000	0.000	0.000	0.000
22	A	14	ILE	0	0.106	-0.075	17.746	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	14	ILE	0	-0.074	0.092	21.141	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	15	GLU	0	0.024	-0.142	20.671	-0.041	-0.041	0.000	0.000	0.000	0.000
25	A	15	GLU	-1	-0.913	-0.832	21.051	0.233	0.233	0.000	0.000	0.000	0.000
26	A	16	ASN	0	0.045	-0.107	18.386	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	16	ASN	0	-0.084	0.098	17.260	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	17	LEU	0	0.116	-0.084	19.446	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	17	LEU	0	-0.088	0.116	19.196	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	18	PRO	0	-0.012	-0.119	20.356	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	19	PHE	0	0.075	0.005	21.876	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	19	PHE	0	-0.097	0.096	20.965	0.004	0.004	0.000	0.000	0.000	0.000
33	A	20	GLU	0	0.166	-0.090	17.858	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	20	GLU	-1	-0.886	-0.781	15.270	0.055	0.055	0.000	0.000	0.000	0.000
35	A	21	LEU	0	0.050	-0.116	19.160	-0.046	-0.046	0.000	0.000	0.000	0.000
36	A	21	LEU	0	-0.079	0.102	20.808	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	22	GLN	0	0.108	-0.085	21.706	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	22	GLN	0	-0.126	0.086	23.987	0.016	0.016	0.000	0.000	0.000	0.000
39	A	23	ARG	0	0.084	-0.112	19.977	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	23	ARG	1	0.756	1.013	14.063	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	24	ASN	0	0.087	-0.101	20.027	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	24	ASN	0	-0.091	0.073	16.960	0.018	0.018	0.000	0.000	0.000	0.000
43	A	25	PHE	0	0.127	-0.061	20.668	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	25	PHE	0	-0.080	0.079	25.095	0.006	0.006	0.000	0.000	0.000	0.000
45	A	26	GLN	0	0.049	-0.110	23.738	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	26	GLN	0	-0.101	0.078	23.352	0.017	0.017	0.000	0.000	0.000	0.000
47	A	27	LEU	0	0.063	-0.113	20.954	0.008	0.008	0.000	0.000	0.000	0.000
48	A	27	LEU	0	-0.081	0.091	18.032	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	28	MET	0	0.150	-0.081	22.462	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	28	MET	0	-0.131	0.103	23.102	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	29	ARG	0	0.127	-0.058	24.661	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	29	ARG	1	0.737	1.008	27.327	0.060	0.060	0.000	0.000	0.000	0.000
53	A	30	ASP	0	0.060	-0.105	25.605	0.005	0.005	0.000	0.000	0.000	0.000
54	A	30	ASP	-1	-0.948	-0.824	24.669	-0.079	-0.079	0.000	0.000	0.000	0.000
55	A	31	LEU	0	0.001	-0.144	25.318	0.003	0.003	0.000	0.000	0.000	0.000
56	A	31	LEU	0	-0.034	0.109	21.869	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	32	ASP	0	0.034	-0.125	26.481	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	32	ASP	-1	-0.898	-0.804	29.014	-0.144	-0.144	0.000	0.000	0.000	0.000
59	A	33	GLN	0	0.148	-0.075	29.764	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	33	GLN	0	-0.138	0.064	30.707	0.006	0.006	0.000	0.000	0.000	0.000
61	A	34	ARG	0	0.091	-0.099	29.294	0.008	0.008	0.000	0.000	0.000	0.000
62	A	34	ARG	1	0.814	1.050	25.989	0.151	0.151	0.000	0.000	0.000	0.000
63	A	35	THR	0	0.025	-0.065	30.409	0.000	0.000	0.000	0.000	0.000	0.000
64	A	35	THR	0	-0.058	0.048	28.987	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	36	GLU	0	0.004	-0.103	31.663	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	36	GLU	-1	-0.817	-0.749	33.263	-0.127	-0.127	0.000	0.000	0.000	0.000
67	A	37	ASP	0	0.100	-0.103	34.262	0.007	0.007	0.000	0.000	0.000	0.000
68	A	37	ASP	-1	-0.931	-0.826	33.466	-0.097	-0.097	0.000	0.000	0.000	0.000
69	A	38	LEU	0	0.082	-0.105	33.918	0.009	0.009	0.000	0.000	0.000	0.000
70	A	38	LEU	0	-0.126	0.100	30.963	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	39	LYS	0	0.082	-0.103	35.225	0.001	0.001	0.000	0.000	0.000	0.000
72	A	39	LYS	1	0.725	0.981	33.609	0.135	0.135	0.000	0.000	0.000	0.000
73	A	40	ALA	0	0.152	-0.071	37.386	0.002	0.002	0.000	0.000	0.000	0.000
74	A	40	ALA	0	-0.076	0.111	39.250	0.001	0.001	0.000	0.000	0.000	0.000
75	A	41	GLU	0	0.017	-0.119	38.707	0.008	0.008	0.000	0.000	0.000	0.000
76	A	41	GLU	-1	-0.892	-0.794	38.467	-0.087	-0.087	0.000	0.000	0.000	0.000
77	A	42	ILE	0	0.085	-0.091	38.951	0.005	0.005	0.000	0.000	0.000	0.000
78	A	42	ILE	0	-0.114	0.077	35.958	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	43	ASP	0	0.076	-0.114	40.302	0.000	0.000	0.000	0.000	0.000	0.000
80	A	43	ASP	-1	-0.993	-0.841	42.297	-0.080	-0.080	0.000	0.000	0.000	0.000
81	A	44	LYS	0	0.111	-0.084	43.157	0.004	0.004	0.000	0.000	0.000	0.000
82	A	44	LYS	1	0.713	0.986	41.572	0.080	0.080	0.000	0.000	0.000	0.000
83	A	45	LEU	0	0.112	-0.086	43.418	0.006	0.006	0.000	0.000	0.000	0.000
84	A	45	LEU	0	-0.108	0.087	40.794	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	46	ALA	0	0.087	-0.107	44.267	0.001	0.001	0.000	0.000	0.000	0.000
86	A	46	ALA	0	-0.077	0.107	43.987	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	47	THR	0	-0.004	-0.116	45.734	0.001	0.001	0.000	0.000	0.000	0.000
88	A	47	THR	0	-0.051	0.072	47.076	0.002	0.002	0.000	0.000	0.000	0.000
89	A	48	GLU	0	0.113	-0.111	47.954	0.004	0.004	0.000	0.000	0.000	0.000
90	A	48	GLU	-1	-1.017	-0.838	47.348	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	49	TYR	0	0.047	-0.073	48.114	0.004	0.004	0.000	0.000	0.000	0.000
92	A	49	TYR	0	-0.096	0.061	46.757	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	50	MET	0	0.023	-0.125	49.435	0.001	0.001	0.000	0.000	0.000	0.000
94	A	50	MET	0	-0.115	0.094	48.450	0.000	0.000	0.000	0.000	0.000	0.000
95	A	51	SER	0	0.061	-0.099	51.681	0.003	0.003	0.000	0.000	0.000	0.000
96	A	51	SER	0	-0.084	0.057	52.702	0.001	0.001	0.000	0.000	0.000	0.000
97	A	52	SER	0	0.046	-0.092	53.984	0.004	0.004	0.000	0.000	0.000	0.000
98	A	52	SER	0	-0.059	0.062	56.074	0.001	0.001	0.000	0.000	0.000	0.000
99	A	53	ALA	0	0.094	-0.058	55.653	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	53	ALA	0	-0.085	0.094	58.755	0.000	0.000	0.000	0.000	0.000	0.000
101	A	54	ARG	0	0.021	-0.110	58.021	0.000	0.000	0.000	0.000	0.000	0.000
102	A	54	ARG	1	0.878	1.045	58.890	0.052	0.052	0.000	0.000	0.000	0.000
103	A	55	SER	0	0.025	-0.071	56.563	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	55	SER	0	-0.053	0.057	56.665	0.000	0.000	0.000	0.000	0.000	0.000
105	A	56	LEU	0	0.053	-0.095	53.432	0.004	0.004	0.000	0.000	0.000	0.000
106	A	56	LEU	0	-0.054	0.111	51.149	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	57	SER	0	0.025	-0.093	54.899	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	57	SER	0	-0.079	0.022	54.477	0.000	0.000	0.000	0.000	0.000	0.000
109	A	58	SER	0	0.039	-0.094	51.583	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	58	SER	0	-0.073	0.042	51.200	0.001	0.001	0.000	0.000	0.000	0.000
111	A	59	GLU	0	0.048	-0.104	49.644	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	59	GLU	-1	-0.896	-0.795	49.882	-0.085	-0.085	0.000	0.000	0.000	0.000
113	A	60	GLU	0	0.076	-0.103	49.005	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	60	GLU	-1	-0.872	-0.763	51.961	-0.066	-0.066	0.000	0.000	0.000	0.000
115	A	61	LYS	0	0.133	-0.056	48.850	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	61	LYS	1	0.826	1.056	48.310	0.089	0.089	0.000	0.000	0.000	0.000
117	A	62	LEU	0	0.072	-0.120	45.836	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	62	LEU	0	-0.103	0.106	43.824	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	63	ALA	0	0.109	-0.110	44.454	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	63	ALA	0	-0.060	0.119	46.440	0.001	0.001	0.000	0.000	0.000	0.000
121	A	64	LEU	0	0.087	-0.095	44.090	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	64	LEU	0	-0.102	0.130	44.998	0.000	0.000	0.000	0.000	0.000	0.000
123	A	65	LEU	0	0.058	-0.125	43.177	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	65	LEU	0	-0.082	0.092	43.103	0.000	0.000	0.000	0.000	0.000	0.000
125	A	66	LYS	0	0.111	-0.088	40.268	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	66	LYS	1	0.776	1.034	36.925	0.138	0.138	0.000	0.000	0.000	0.000
127	A	67	GLN	0	0.035	-0.141	38.933	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	67	GLN	0	-0.079	0.098	40.930	0.002	0.002	0.000	0.000	0.000	0.000
129	A	68	ILE	0	0.112	-0.071	38.433	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	68	ILE	0	-0.085	0.106	39.950	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	69	GLN	0	0.134	-0.090	37.342	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	69	GLN	0	-0.121	0.079	36.115	0.003	0.003	0.000	0.000	0.000	0.000
133	A	70	GLU	0	0.062	-0.108	34.395	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	70	GLU	-1	-0.932	-0.802	33.833	-0.143	-0.143	0.000	0.000	0.000	0.000
135	A	71	ALA	0	0.089	-0.106	33.439	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	71	ALA	0	-0.062	0.123	36.378	0.002	0.002	0.000	0.000	0.000	0.000
137	A	72	TYR	0	0.069	-0.110	33.537	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	72	TYR	0	-0.112	0.088	34.693	0.000	0.000	0.000	0.000	0.000	0.000
139	A	73	GLY	0	0.013	-0.111	31.246	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	74	LYS	0	0.136	0.039	28.999	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	74	LYS	1	0.812	1.025	29.785	0.161	0.161	0.000	0.000	0.000	0.000
142	A	75	CYS	0	0.125	-0.101	28.684	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	75	CYS	0	-0.140	0.092	31.011	0.007	0.007	0.000	0.000	0.000	0.000
144	A	76	LYS	0	0.069	-0.067	28.626	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	76	LYS	1	0.696	0.951	25.086	0.340	0.340	0.000	0.000	0.000	0.000
146	A	77	GLU	0	0.075	-0.130	24.971	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	77	GLU	-1	-1.000	-0.849	24.999	-0.259	-0.259	0.000	0.000	0.000	0.000
148	A	78	PHE	0	0.073	-0.101	24.010	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	78	PHE	0	-0.069	0.094	24.679	0.011	0.011	0.000	0.000	0.000	0.000
150	A	79	GLY	0	0.014	-0.093	25.144	0.005	0.005	0.000	0.000	0.000	0.000
151	A	80	ASP	0	0.082	0.006	22.574	0.002	0.002	0.000	0.000	0.000	0.000
152	A	80	ASP	-1	-0.923	-0.802	21.554	-0.377	-0.377	0.000	0.000	0.000	0.000
153	A	81	ASP	0	0.083	-0.118	20.081	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	81	ASP	-1	-0.954	-0.841	20.334	-0.365	-0.365	0.000	0.000	0.000	0.000
155	A	82	LYS	0	0.096	-0.098	20.439	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	82	LYS	1	0.732	1.003	24.596	0.187	0.187	0.000	0.000	0.000	0.000
157	A	83	VAL	0	0.082	-0.073	22.344	0.013	0.013	0.000	0.000	0.000	0.000
158	A	83	VAL	0	-0.098	0.087	21.328	0.000	0.000	0.000	0.000	0.000	0.000
159	A	84	GLN	0	0.073	-0.110	17.793	0.005	0.005	0.000	0.000	0.000	0.000
160	A	84	GLN	0	-0.070	0.113	15.605	-0.057	-0.057	0.000	0.000	0.000	0.000
161	A	85	LEU	0	0.137	-0.095	17.762	-0.053	-0.053	0.000	0.000	0.000	0.000
162	A	85	LEU	0	-0.087	0.126	18.293	0.005	0.005	0.000	0.000	0.000	0.000
163	A	86	ALA	0	0.093	-0.082	19.090	0.018	0.018	0.000	0.000	0.000	0.000
164	A	86	ALA	0	-0.080	0.101	22.618	0.006	0.006	0.000	0.000	0.000	0.000
165	A	87	MET	0	0.072	-0.097	18.853	0.050	0.050	0.000	0.000	0.000	0.000
166	A	87	MET	0	-0.107	0.080	17.971	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	88	GLN	0	0.102	-0.101	15.724	0.009	0.009	0.000	0.000	0.000	0.000
168	A	88	GLN	0	-0.119	0.087	13.920	0.026	0.026	0.000	0.000	0.000	0.000
169	A	89	THR	0	0.038	-0.086	16.439	0.019	0.019	0.000	0.000	0.000	0.000
170	A	89	THR	0	-0.084	0.039	19.681	0.020	0.020	0.000	0.000	0.000	0.000
171	A	90	TYR	0	0.082	-0.058	19.168	0.053	0.053	0.000	0.000	0.000	0.000
172	A	90	TYR	0	-0.171	0.029	20.340	0.014	0.014	0.000	0.000	0.000	0.000
173	A	91	GLU	0	0.073	-0.120	16.193	0.076	0.076	0.000	0.000	0.000	0.000
174	A	91	GLU	-1	-0.985	-0.861	15.418	-0.499	-0.499	0.000	0.000	0.000	0.000
175	A	92	MET	0	0.080	-0.102	16.072	0.021	0.021	0.000	0.000	0.000	0.000
176	A	92	MET	0	-0.130	0.095	15.996	0.025	0.025	0.000	0.000	0.000	0.000
177	A	93	VAL	0	0.037	-0.108	17.015	0.060	0.060	0.000	0.000	0.000	0.000
178	A	93	VAL	0	-0.079	0.093	21.076	0.005	0.005	0.000	0.000	0.000	0.000
179	A	94	ASP	0	0.115	-0.076	20.174	0.050	0.050	0.000	0.000	0.000	0.000
180	A	94	ASP	-1	-0.906	-0.808	19.444	-0.232	-0.232	0.000	0.000	0.000	0.000
181	A	95	LYS	0	0.113	-0.095	16.466	0.024	0.024	0.000	0.000	0.000	0.000
182	A	95	LYS	1	0.795	1.030	12.670	0.052	0.052	0.000	0.000	0.000	0.000
183	A	96	HIS	0	0.033	-0.108	17.890	0.034	0.034	0.000	0.000	0.000	0.000
184	A	96	HIS	0	-0.080	0.088	17.605	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	97	ILE	0	0.088	-0.086	20.461	0.031	0.031	0.000	0.000	0.000	0.000
186	A	97	ILE	0	-0.099	0.087	23.212	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	98	ARG	0	0.132	-0.063	21.301	0.020	0.020	0.000	0.000	0.000	0.000
188	A	98	ARG	1	0.854	1.037	19.593	0.179	0.179	0.000	0.000	0.000	0.000
189	A	99	ARG	0	0.113	-0.051	20.886	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	99	ARG	1	0.747	1.007	19.880	-0.081	-0.081	0.000	0.000	0.000	0.000
191	A	100	LEU	0	0.062	-0.100	21.897	0.017	0.017	0.000	0.000	0.000	0.000
192	A	100	LEU	0	-0.124	0.068	24.092	0.003	0.003	0.000	0.000	0.000	0.000
193	A	101	ASP	0	0.086	-0.113	25.214	0.013	0.013	0.000	0.000	0.000	0.000
194	A	101	ASP	-1	-1.000	-0.867	25.410	-0.079	-0.079	0.000	0.000	0.000	0.000
195	A	102	THR	0	-0.061	-0.094	24.522	0.002	0.002	0.000	0.000	0.000	0.000
196	A	102	THR	0	-0.068	0.034	23.255	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	103	ASP	0	0.073	-0.093	25.844	0.006	0.006	0.000	0.000	0.000	0.000
198	A	103	ASP	-1	-0.945	-0.824	24.781	0.077	0.077	0.000	0.000	0.000	0.000
199	A	104	LEU	0	-0.168	-0.159	27.274	0.006	0.006	0.000	0.000	0.000	0.000
200	A	104	LEU	0	0.036	0.025	29.441	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)