FMO DATABASE

FMODB ID: Z7Q8N

Calculation Name: 2GEF-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GEF

Chain ID: A

ChEMBL ID:

UniProt ID: Q8AZM0

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2123273.638183
FMO2-HF: Nuclear repulsion	2048289.667596
FMO2-HF: Total energy	-74983.970587
FMO2-MP2: Total energy	-75202.550935

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:559:ASP)

Summations of interaction energy for fragment #1(A:559:ASP)

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.
0.452	2.284	0.026	-0.85	-1.008	0

Interaction energy analysis for fragmet #1(A:559:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.091 / q_NPA : -0.047

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].
3	A	561	PRO	0	0.008	0.001	3.566	-0.447	1.385	0.026	-0.850	-1.008
4	A	562	ILE	0	0.026	0.013	5.524	1.659	1.659	0.000	0.000	0.000
5	A	563	SER	0	-0.007	0.004	7.817	-0.298	-0.298	0.000	0.000	0.000
6	A	564	LEU	0	-0.015	-0.015	11.166	0.393	0.393	0.000	0.000	0.000
7	A	565	LEU	0	0.005	0.005	13.941	-0.117	-0.117	0.000	0.000	0.000
8	A	566	GLN	0	0.005	-0.006	17.422	0.014	0.014	0.000	0.000	0.000
9	A	567	THR	0	-0.012	-0.001	19.158	0.018	0.018	0.000	0.000	0.000
10	A	568	LEU	0	0.016	0.007	20.801	-0.036	-0.036	0.000	0.000	0.000
11	A	569	ALA	0	0.018	0.015	24.472	0.051	0.051	0.000	0.000	0.000
12	A	570	TYR	0	-0.036	-0.025	27.702	-0.033	-0.033	0.000	0.000	0.000
13	A	571	LYS	1	0.868	0.951	28.998	0.557	0.557	0.000	0.000	0.000
14	A	572	GLN	0	0.036	0.006	31.245	-0.051	-0.051	0.000	0.000	0.000
15	A	573	PRO	0	-0.002	0.000	31.844	0.030	0.030	0.000	0.000	0.000
16	A	574	LEU	0	-0.038	-0.005	34.461	0.024	0.024	0.000	0.000	0.000
17	A	575	GLY	0	0.025	0.027	37.928	-0.016	-0.016	0.000	0.000	0.000
18	A	576	ARG	1	0.822	0.873	39.162	0.467	0.467	0.000	0.000	0.000
19	A	577	ASN	0	-0.052	-0.039	41.897	0.002	0.002	0.000	0.000	0.000
20	A	578	SER	0	-0.040	-0.030	43.761	-0.003	-0.003	0.000	0.000	0.000
21	A	579	ARG	1	0.961	0.976	44.441	0.385	0.385	0.000	0.000	0.000
22	A	580	ILE	0	0.021	0.018	45.006	-0.016	-0.016	0.000	0.000	0.000
23	A	581	VAL	0	-0.064	-0.032	43.906	0.012	0.012	0.000	0.000	0.000
24	A	582	HIS	0	-0.020	-0.008	45.397	-0.007	-0.007	0.000	0.000	0.000
25	A	583	PHE	0	-0.022	-0.017	41.734	-0.009	-0.009	0.000	0.000	0.000
26	A	584	THR	0	0.020	-0.017	44.644	0.008	0.008	0.000	0.000	0.000
27	A	585	ASP	-1	-0.907	-0.939	40.910	-0.430	-0.430	0.000	0.000	0.000
28	A	586	GLY	0	0.022	0.001	37.694	-0.006	-0.006	0.000	0.000	0.000
29	A	587	ALA	0	0.000	0.001	33.788	0.011	0.011	0.000	0.000	0.000
30	A	588	LEU	0	0.043	0.031	33.509	-0.029	-0.029	0.000	0.000	0.000
31	A	589	PHE	0	-0.003	-0.012	27.399	-0.041	-0.041	0.000	0.000	0.000
32	A	590	PRO	0	0.003	0.021	25.940	0.021	0.021	0.000	0.000	0.000
33	A	591	VAL	0	-0.025	-0.009	26.007	-0.116	-0.116	0.000	0.000	0.000
34	A	592	VAL	0	-0.014	-0.021	22.133	0.052	0.052	0.000	0.000	0.000
35	A	593	ALA	0	0.016	0.019	23.695	-0.091	-0.091	0.000	0.000	0.000
36	A	594	PHE	0	-0.023	-0.023	20.522	0.077	0.077	0.000	0.000	0.000
37	A	595	GLY	0	0.031	0.022	23.807	-0.031	-0.031	0.000	0.000	0.000
38	A	596	ASP	-1	-0.848	-0.915	25.024	-0.706	-0.706	0.000	0.000	0.000
39	A	597	ASN	0	-0.077	-0.038	26.632	0.004	0.004	0.000	0.000	0.000
40	A	598	HIS	0	0.001	-0.017	28.105	0.061	0.061	0.000	0.000	0.000
41	A	599	SER	0	0.004	0.000	24.546	-0.089	-0.089	0.000	0.000	0.000
42	A	600	THR	0	-0.003	-0.006	26.387	0.064	0.064	0.000	0.000	0.000
43	A	601	SER	0	-0.045	-0.067	26.638	-0.087	-0.087	0.000	0.000	0.000
44	A	602	GLU	-1	-0.836	-0.911	28.703	-0.609	-0.609	0.000	0.000	0.000
45	A	603	LEU	0	0.023	0.016	30.054	-0.060	-0.060	0.000	0.000	0.000
46	A	604	TYR	0	0.045	0.021	30.896	0.016	0.016	0.000	0.000	0.000
47	A	605	ILE	0	0.017	0.019	32.853	-0.014	-0.014	0.000	0.000	0.000
48	A	606	ALA	0	-0.034	-0.017	32.201	-0.015	-0.015	0.000	0.000	0.000
49	A	607	VAL	0	0.055	0.017	34.314	0.024	0.024	0.000	0.000	0.000
50	A	608	ARG	1	0.836	0.916	37.228	0.446	0.446	0.000	0.000	0.000
51	A	609	GLY	0	0.028	0.014	38.409	0.031	0.031	0.000	0.000	0.000
52	A	610	ASP	-1	-0.974	-0.997	39.039	-0.493	-0.493	0.000	0.000	0.000
53	A	611	HIS	1	0.909	0.942	39.606	0.493	0.493	0.000	0.000	0.000
54	A	612	ARG	1	0.966	0.960	38.498	0.521	0.521	0.000	0.000	0.000
55	A	613	ASP	-1	-0.907	-0.946	40.933	-0.415	-0.415	0.000	0.000	0.000
56	A	614	LEU	0	-0.004	-0.003	41.343	0.011	0.011	0.000	0.000	0.000
57	A	615	MET	0	-0.035	0.020	35.283	-0.002	-0.002	0.000	0.000	0.000
58	A	616	SER	0	0.034	0.019	37.587	0.035	0.035	0.000	0.000	0.000
59	A	617	PRO	0	-0.028	-0.040	38.557	-0.019	-0.019	0.000	0.000	0.000
60	A	618	ASP	-1	-0.880	-0.930	35.918	-0.522	-0.522	0.000	0.000	0.000
61	A	619	VAL	0	0.002	0.004	32.688	-0.040	-0.040	0.000	0.000	0.000
62	A	620	ARG	1	0.867	0.924	34.806	0.425	0.425	0.000	0.000	0.000
63	A	621	ASP	-1	-0.911	-0.941	35.862	-0.533	-0.533	0.000	0.000	0.000
64	A	622	SER	0	-0.055	-0.028	29.954	-0.029	-0.029	0.000	0.000	0.000
65	A	623	TYR	0	-0.016	-0.028	31.210	0.030	0.030	0.000	0.000	0.000
66	A	624	ALA	0	0.012	0.045	26.354	-0.041	-0.041	0.000	0.000	0.000
67	A	625	LEU	0	-0.016	-0.026	27.387	0.063	0.063	0.000	0.000	0.000
68	A	626	THR	0	0.033	0.012	26.840	-0.095	-0.095	0.000	0.000	0.000
69	A	627	GLY	0	0.063	0.030	26.668	-0.020	-0.020	0.000	0.000	0.000
70	A	628	ASP	-1	-0.884	-0.947	27.436	-0.694	-0.694	0.000	0.000	0.000
71	A	629	ASP	-1	-0.873	-0.933	30.135	-0.754	-0.754	0.000	0.000	0.000
72	A	630	HIS	1	0.876	0.947	31.681	0.639	0.639	0.000	0.000	0.000
73	A	631	LYS	1	0.913	0.963	31.582	0.581	0.581	0.000	0.000	0.000
74	A	632	VAL	0	0.020	0.012	29.367	0.031	0.031	0.000	0.000	0.000
75	A	633	TRP	0	0.015	-0.014	31.368	-0.045	-0.045	0.000	0.000	0.000
76	A	634	GLY	0	0.090	0.026	32.443	0.013	0.013	0.000	0.000	0.000
77	A	635	ALA	0	-0.062	-0.014	27.360	-0.033	-0.033	0.000	0.000	0.000
78	A	636	THR	0	0.000	-0.014	24.903	0.018	0.018	0.000	0.000	0.000
79	A	637	HIS	-1	-0.924	-0.968	20.732	-1.500	-1.500	0.000	0.000	0.000
80	A	651	LYS	2	1.598	1.824	22.380	2.242	2.242	0.000	0.000	0.000
81	A	652	PHE	0	0.072	0.021	22.248	-0.155	-0.155	0.000	0.000	0.000
82	A	653	ASN	0	0.003	0.011	20.754	0.159	0.159	0.000	0.000	0.000
83	A	654	VAL	0	0.028	0.012	23.463	0.082	0.082	0.000	0.000	0.000
84	A	655	LYS	1	0.891	0.945	26.649	0.922	0.922	0.000	0.000	0.000
85	A	656	THR	0	0.035	0.002	30.138	0.008	0.008	0.000	0.000	0.000
86	A	657	ARG	1	0.874	0.923	33.226	0.573	0.573	0.000	0.000	0.000
87	A	658	THR	0	-0.045	-0.034	35.383	0.046	0.046	0.000	0.000	0.000
88	A	659	ASP	-1	-0.812	-0.878	34.997	-0.637	-0.637	0.000	0.000	0.000
89	A	660	LEU	0	-0.014	0.001	32.412	0.019	0.019	0.000	0.000	0.000
90	A	661	THR	0	-0.036	-0.013	35.139	-0.005	-0.005	0.000	0.000	0.000
91	A	662	ILE	0	-0.049	-0.015	29.537	-0.003	-0.003	0.000	0.000	0.000
92	A	663	LEU	0	-0.010	-0.002	33.793	0.006	0.006	0.000	0.000	0.000
93	A	664	PRO	0	0.009	0.024	34.050	-0.012	-0.012	0.000	0.000	0.000
94	A	665	VAL	0	-0.010	-0.017	35.344	0.034	0.034	0.000	0.000	0.000
95	A	666	ALA	0	-0.071	-0.022	36.678	-0.018	-0.018	0.000	0.000	0.000
96	A	667	ASP	-1	-0.861	-0.943	39.213	-0.385	-0.385	0.000	0.000	0.000
97	A	668	VAL	0	-0.064	-0.035	38.836	-0.010	-0.010	0.000	0.000	0.000
98	A	669	PHE	0	-0.001	0.007	41.927	0.008	0.008	0.000	0.000	0.000
99	A	670	TRP	0	-0.007	-0.020	38.834	0.003	0.003	0.000	0.000	0.000
100	A	671	ARG	1	0.798	0.879	45.787	0.319	0.319	0.000	0.000	0.000
101	A	672	ALA	0	-0.004	-0.016	48.216	-0.007	-0.007	0.000	0.000	0.000
102	A	673	ASP	-1	-0.854	-0.888	49.393	-0.302	-0.302	0.000	0.000	0.000
103	A	674	GLY	0	0.024	0.010	45.657	-0.006	-0.006	0.000	0.000	0.000
104	A	675	SER	0	-0.045	-0.044	44.328	-0.023	-0.023	0.000	0.000	0.000
105	A	676	ALA	0	0.030	0.000	42.990	0.006	0.006	0.000	0.000	0.000
106	A	677	ASP	-1	-0.858	-0.894	45.125	-0.318	-0.318	0.000	0.000	0.000
107	A	678	VAL	0	-0.016	-0.011	40.069	-0.006	-0.006	0.000	0.000	0.000
108	A	679	ASP	-1	-0.820	-0.884	42.475	-0.377	-0.377	0.000	0.000	0.000
109	A	680	VAL	0	-0.009	-0.006	39.600	-0.028	-0.028	0.000	0.000	0.000
110	A	681	VAL	0	-0.009	-0.010	37.815	0.024	0.024	0.000	0.000	0.000
111	A	682	TRP	0	-0.061	-0.038	38.356	-0.017	-0.017	0.000	0.000	0.000
112	A	683	ASN	0	0.026	-0.019	32.235	0.027	0.027	0.000	0.000	0.000
113	A	684	ASP	-1	-0.855	-0.907	35.562	-0.486	-0.486	0.000	0.000	0.000
114	A	685	MET	0	-0.035	-0.006	28.684	-0.008	-0.008	0.000	0.000	0.000
115	A	686	PRO	0	-0.008	-0.005	27.289	0.019	0.019	0.000	0.000	0.000
116	A	687	ALA	0	0.023	0.009	29.203	-0.006	-0.006	0.000	0.000	0.000
117	A	688	VAL	0	-0.006	0.008	25.488	-0.068	-0.068	0.000	0.000	0.000
118	A	689	ALA	0	0.034	0.029	21.649	-0.013	-0.013	0.000	0.000	0.000
119	A	690	GLY	0	0.001	0.002	20.085	-0.055	-0.055	0.000	0.000	0.000
120	A	691	GLN	0	0.030	0.002	20.104	0.177	0.177	0.000	0.000	0.000
121	A	692	SER	0	0.004	0.016	20.697	0.102	0.102	0.000	0.000	0.000
122	A	693	SER	0	0.114	0.060	22.409	0.042	0.042	0.000	0.000	0.000
123	A	694	SER	0	-0.045	-0.049	23.714	0.090	0.090	0.000	0.000	0.000
124	A	695	ILE	0	0.040	0.030	25.029	0.058	0.058	0.000	0.000	0.000
125	A	696	ALA	0	0.055	0.038	28.076	0.060	0.060	0.000	0.000	0.000
126	A	697	LEU	0	-0.040	-0.022	27.452	0.050	0.050	0.000	0.000	0.000
127	A	698	ALA	0	0.035	0.014	29.781	0.048	0.048	0.000	0.000	0.000
128	A	699	LEU	0	0.037	0.051	31.582	0.048	0.048	0.000	0.000	0.000
129	A	700	ALA	0	0.031	0.028	33.910	0.044	0.044	0.000	0.000	0.000
130	A	701	SER	0	-0.097	-0.057	34.123	0.034	0.034	0.000	0.000	0.000
131	A	702	SER	0	-0.082	-0.059	35.238	0.027	0.027	0.000	0.000	0.000
132	A	703	LEU	0	0.055	0.049	36.511	0.024	0.024	0.000	0.000	0.000
133	A	704	PRO	0	-0.055	-0.020	39.631	-0.006	-0.006	0.000	0.000	0.000
134	A	705	PHE	0	0.076	0.031	39.391	0.021	0.021	0.000	0.000	0.000
135	A	706	VAL	0	-0.008	-0.001	39.274	-0.029	-0.029	0.000	0.000	0.000
136	A	707	PRO	0	0.014	0.007	36.212	0.014	0.014	0.000	0.000	0.000
137	A	708	LYS	1	0.902	0.980	37.920	0.323	0.323	0.000	0.000	0.000
138	A	709	ALA	0	-0.004	-0.020	33.393	0.004	0.004	0.000	0.000	0.000
139	A	710	ALA	0	-0.029	0.002	30.863	-0.013	-0.013	0.000	0.000	0.000
140	A	711	TYR	0	0.033	-0.006	28.807	-0.034	-0.034	0.000	0.000	0.000
141	A	712	THR	0	-0.055	-0.050	23.291	-0.081	-0.081	0.000	0.000	0.000
142	A	713	GLY	0	0.067	0.026	21.551	0.009	0.009	0.000	0.000	0.000
143	A	714	CYS	0	-0.096	-0.032	17.982	0.071	0.071	0.000	0.000	0.000
144	A	715	LEU	0	0.042	0.015	20.961	0.063	0.063	0.000	0.000	0.000
145	A	716	SER	0	-0.041	-0.017	19.372	-0.082	-0.082	0.000	0.000	0.000
146	A	717	GLY	0	-0.003	-0.009	21.500	0.084	0.084	0.000	0.000	0.000
147	A	718	THR	0	0.024	0.006	25.121	-0.027	-0.027	0.000	0.000	0.000
148	A	719	ASN	0	-0.010	0.007	22.039	0.082	0.082	0.000	0.000	0.000
149	A	720	VAL	0	0.022	0.009	22.127	-0.118	-0.118	0.000	0.000	0.000
150	A	721	GLN	0	-0.039	-0.025	16.656	-0.041	-0.041	0.000	0.000	0.000
151	A	722	PRO	0	0.001	0.005	15.656	0.043	0.043	0.000	0.000	0.000
152	A	723	VAL	0	-0.012	0.001	16.495	-0.354	-0.354	0.000	0.000	0.000
153	A	724	GLN	0	0.022	0.002	13.523	0.088	0.088	0.000	0.000	0.000
154	A	725	PHE	0	0.040	-0.002	16.826	0.136	0.136	0.000	0.000	0.000
155	A	726	GLY	0	0.090	0.045	20.426	0.100	0.100	0.000	0.000	0.000
156	A	727	ASN	0	-0.014	-0.021	22.605	0.116	0.116	0.000	0.000	0.000
157	A	728	LEU	0	-0.011	-0.001	23.352	0.073	0.073	0.000	0.000	0.000
158	A	729	LYS	1	0.849	0.940	21.448	1.353	1.353	0.000	0.000	0.000
159	A	730	ALA	0	0.050	0.029	26.159	0.050	0.050	0.000	0.000	0.000
160	A	731	ARG	1	0.864	0.944	28.167	0.631	0.631	0.000	0.000	0.000
161	A	732	ALA	0	0.000	0.009	29.870	0.046	0.046	0.000	0.000	0.000
162	A	733	ALA	0	0.025	0.014	30.951	0.032	0.032	0.000	0.000	0.000
163	A	734	HIS	1	0.825	0.881	31.211	0.572	0.572	0.000	0.000	0.000
164	A	735	LYS	1	0.893	0.964	34.376	0.508	0.508	0.000	0.000	0.000
165	A	736	ILE	0	0.009	0.010	36.338	0.021	0.021	0.000	0.000	0.000
166	A	737	GLY	0	-0.005	0.004	37.935	0.008	0.008	0.000	0.000	0.000
167	A	738	LEU	0	-0.005	0.010	34.986	0.005	0.005	0.000	0.000	0.000
168	A	739	PRO	0	-0.007	0.000	32.524	-0.020	-0.020	0.000	0.000	0.000
169	A	740	LEU	0	-0.046	-0.036	25.328	-0.038	-0.038	0.000	0.000	0.000
170	A	741	VAL	0	-0.017	-0.006	28.717	0.012	0.012	0.000	0.000	0.000
171	A	742	GLY	0	0.031	0.023	25.659	-0.055	-0.055	0.000	0.000	0.000
172	A	743	MET	0	-0.042	-0.008	19.794	0.008	0.008	0.000	0.000	0.000
173	A	744	THR	0	-0.044	-0.035	19.817	-0.115	-0.115	0.000	0.000	0.000
174	A	745	GLN	0	-0.086	-0.074	13.638	-0.112	-0.112	0.000	0.000	0.000
175	A	746	ASP	-1	-0.838	-0.908	16.505	-1.181	-1.181	0.000	0.000	0.000
176	A	747	GLY	0	-0.012	0.007	18.764	0.132	0.132	0.000	0.000	0.000
177	A	748	GLY	0	-0.020	-0.012	21.629	0.091	0.091	0.000	0.000	0.000
178	A	749	GLU	-1	-0.820	-0.881	23.014	-0.949	-0.949	0.000	0.000	0.000
179	A	750	ASP	-1	-0.760	-0.848	26.152	-0.533	-0.533	0.000	0.000	0.000
180	A	751	THR	0	-0.044	-0.029	29.003	0.057	0.057	0.000	0.000	0.000
181	A	752	ARG	1	0.869	0.929	19.195	0.936	0.936	0.000	0.000	0.000
182	A	753	ILE	0	0.009	0.010	26.095	0.046	0.046	0.000	0.000	0.000
183	A	754	CYS	0	-0.004	-0.023	23.717	-0.093	-0.093	0.000	0.000	0.000
184	A	755	THR	0	-0.036	-0.027	24.438	-0.075	-0.075	0.000	0.000	0.000
185	A	756	LEU	0	-0.007	-0.020	27.129	0.001	0.001	0.000	0.000	0.000
186	A	757	ASP	-1	-0.880	-0.936	29.300	-0.564	-0.564	0.000	0.000	0.000
187	A	758	ASP	-1	-0.814	-0.889	29.279	-0.564	-0.564	0.000	0.000	0.000
188	A	759	ALA	0	-0.057	-0.038	29.459	0.012	0.012	0.000	0.000	0.000
189	A	760	ALA	0	-0.030	-0.019	31.535	0.014	0.014	0.000	0.000	0.000
190	A	761	ASP	-1	-0.892	-0.936	34.925	-0.408	-0.408	0.000	0.000	0.000
191	A	762	HIS	0	0.060	0.030	33.216	-0.006	-0.006	0.000	0.000	0.000
192	A	763	ALA	0	-0.013	-0.011	35.130	0.015	0.015	0.000	0.000	0.000
193	A	764	PHE	0	-0.015	0.000	36.587	0.023	0.023	0.000	0.000	0.000
194	A	765	ASP	-1	-0.872	-0.937	37.727	-0.369	-0.369	0.000	0.000	0.000
195	A	766	SER	0	-0.123	-0.073	37.306	0.014	0.014	0.000	0.000	0.000
196	A	767	MET	0	-0.054	-0.018	39.387	0.000	0.000	0.000	0.000	0.000
197	A	768	GLU	-1	-0.976	-0.979	42.871	-0.254	-0.254	0.000	0.000	0.000
198	A	769	SER	-1	-0.981	-0.980	44.146	-0.292	-0.292	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:559:ASP)