FMO DATABASE

FMODB ID: 2G9VR

Calculation Name: 1D2O-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1D2O

Chain ID: A

ChEMBL ID:

UniProt ID: Q53654

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2012877.622032
FMO2-HF: Nuclear repulsion	1939004.747721
FMO2-HF: Total energy	-73872.87431
FMO2-MP2: Total energy	-74092.001959

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:535:GLU)

Summations of interaction energy for fragment #1(A:535:GLU)

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.
-4.086	2.878	3.591	-4.035	-6.52	1.7347234759768E-18

Interaction energy analysis for fragmet #1(A:535:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.038

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	537	THR	0	0.006	-0.008	3.465	9.771	12.560	0.107	-1.312	-1.584	-0.001
55	A	589	PRO	0	0.027	0.018	4.771	0.216	0.236	-0.001	-0.024	0.005	0.000
56	A	590	LYS	1	0.961	0.968	2.419	-10.553	-7.292	1.022	-1.567	-2.716	0.010
57	A	591	TYR	0	-0.093	-0.055	2.009	-0.112	0.726	2.464	-1.130	-2.172	-0.009
58	A	592	ASP	-1	-0.820	-0.909	5.227	-4.225	-4.169	-0.001	-0.002	-0.053	0.000
4	A	538	SER	0	0.007	0.016	6.189	-1.753	-1.753	0.000	0.000	0.000	0.000
5	A	539	SER	0	-0.012	-0.005	9.678	0.054	0.054	0.000	0.000	0.000	0.000
6	A	540	ILE	0	-0.002	0.001	12.179	-0.263	-0.263	0.000	0.000	0.000	0.000
7	A	541	GLY	0	0.058	0.035	15.223	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	542	GLU	-1	-0.920	-0.954	18.832	1.110	1.110	0.000	0.000	0.000	0.000
9	A	543	LYS	1	0.798	0.906	22.526	-0.437	-0.437	0.000	0.000	0.000	0.000
10	A	544	VAL	0	-0.023	-0.016	25.769	0.021	0.021	0.000	0.000	0.000	0.000
11	A	545	TRP	0	0.006	-0.003	28.927	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	546	ASP	-1	-0.907	-0.948	32.590	0.323	0.323	0.000	0.000	0.000	0.000
13	A	547	ASP	-1	-0.691	-0.826	35.013	0.277	0.277	0.000	0.000	0.000	0.000
14	A	548	LYS	1	0.839	0.917	38.203	-0.239	-0.239	0.000	0.000	0.000	0.000
15	A	549	ASP	-1	-0.912	-0.958	38.452	0.330	0.330	0.000	0.000	0.000	0.000
16	A	550	ASN	0	0.014	0.010	38.469	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	551	GLN	0	-0.030	-0.009	40.301	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	552	ASP	-1	-0.808	-0.864	43.415	0.156	0.156	0.000	0.000	0.000	0.000
19	A	553	GLY	0	-0.058	-0.033	42.393	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	554	LYS	1	0.889	0.941	40.703	-0.149	-0.149	0.000	0.000	0.000	0.000
21	A	555	ARG	1	0.848	0.901	33.922	-0.344	-0.344	0.000	0.000	0.000	0.000
22	A	556	PRO	0	-0.034	0.003	33.650	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	557	GLU	-1	-0.913	-0.975	34.058	0.312	0.312	0.000	0.000	0.000	0.000
24	A	558	LYS	1	0.809	0.886	29.710	-0.143	-0.143	0.000	0.000	0.000	0.000
25	A	559	VAL	0	0.010	0.023	26.898	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	560	SER	0	-0.004	-0.020	26.464	0.028	0.028	0.000	0.000	0.000	0.000
27	A	561	VAL	0	0.003	0.016	21.145	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	562	ASN	0	-0.031	-0.030	21.271	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	563	LEU	0	-0.025	-0.005	13.366	0.063	0.063	0.000	0.000	0.000	0.000
30	A	564	LEU	0	-0.012	-0.009	17.220	-0.147	-0.147	0.000	0.000	0.000	0.000
31	A	565	ALA	0	0.016	-0.005	12.565	0.033	0.033	0.000	0.000	0.000	0.000
32	A	566	ASN	0	-0.025	-0.025	11.983	0.039	0.039	0.000	0.000	0.000	0.000
33	A	567	GLY	0	0.064	0.031	15.316	0.039	0.039	0.000	0.000	0.000	0.000
34	A	568	GLU	-1	-0.916	-0.957	17.280	-1.036	-1.036	0.000	0.000	0.000	0.000
35	A	569	LYS	1	0.900	0.939	17.676	0.154	0.154	0.000	0.000	0.000	0.000
36	A	570	VAL	0	0.011	0.013	14.158	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	571	LYS	1	0.878	0.941	13.077	0.201	0.201	0.000	0.000	0.000	0.000
38	A	572	THR	0	0.011	-0.004	18.549	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	573	LEU	0	-0.057	-0.023	18.283	0.031	0.031	0.000	0.000	0.000	0.000
40	A	574	ASP	-1	-0.814	-0.872	22.523	0.176	0.176	0.000	0.000	0.000	0.000
41	A	575	VAL	0	-0.048	-0.020	23.163	0.070	0.070	0.000	0.000	0.000	0.000
42	A	576	THR	0	0.043	0.004	25.761	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	577	SER	0	0.049	0.023	27.864	0.058	0.058	0.000	0.000	0.000	0.000
44	A	578	GLU	-1	-0.928	-0.962	28.747	0.439	0.439	0.000	0.000	0.000	0.000
45	A	579	THR	0	-0.062	-0.042	23.547	0.023	0.023	0.000	0.000	0.000	0.000
46	A	580	ASN	0	-0.046	-0.036	24.362	0.078	0.078	0.000	0.000	0.000	0.000
47	A	581	TRP	0	-0.005	0.013	25.984	0.040	0.040	0.000	0.000	0.000	0.000
48	A	582	LYS	1	0.912	0.964	20.768	-1.140	-1.140	0.000	0.000	0.000	0.000
49	A	583	TYR	0	-0.018	-0.019	17.953	-0.088	-0.088	0.000	0.000	0.000	0.000
50	A	584	GLU	-1	-0.834	-0.946	12.452	2.960	2.960	0.000	0.000	0.000	0.000
51	A	585	PHE	0	-0.044	-0.008	14.283	-0.145	-0.145	0.000	0.000	0.000	0.000
52	A	586	LYS	1	0.931	0.958	11.464	-1.504	-1.504	0.000	0.000	0.000	0.000
53	A	587	ASP	-1	-0.935	-0.963	8.043	2.396	2.396	0.000	0.000	0.000	0.000
54	A	588	LEU	0	-0.011	0.011	8.473	-1.249	-1.249	0.000	0.000	0.000	0.000
59	A	593	GLU	-1	-0.919	-0.961	8.739	-2.649	-2.649	0.000	0.000	0.000	0.000
60	A	594	GLY	0	-0.037	-0.009	7.893	0.522	0.522	0.000	0.000	0.000	0.000
61	A	595	LYS	1	0.941	0.982	8.488	2.199	2.199	0.000	0.000	0.000	0.000
62	A	596	LYS	1	0.836	0.900	6.363	0.014	0.014	0.000	0.000	0.000	0.000
63	A	597	ILE	0	-0.027	0.000	7.245	0.860	0.860	0.000	0.000	0.000	0.000
64	A	598	GLU	-1	-0.870	-0.927	9.426	0.127	0.127	0.000	0.000	0.000	0.000
65	A	599	TYR	0	-0.064	-0.051	8.017	0.130	0.130	0.000	0.000	0.000	0.000
66	A	600	THR	0	0.019	0.019	13.361	0.230	0.230	0.000	0.000	0.000	0.000
67	A	601	VAL	0	-0.004	-0.008	17.124	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	602	THR	0	0.010	-0.017	19.687	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	603	GLU	-1	-0.771	-0.884	23.282	0.350	0.350	0.000	0.000	0.000	0.000
70	A	604	ASP	-1	-0.875	-0.912	26.202	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	605	HIS	0	-0.059	-0.062	28.826	0.032	0.032	0.000	0.000	0.000	0.000
72	A	606	VAL	0	-0.020	-0.001	31.338	0.008	0.008	0.000	0.000	0.000	0.000
73	A	607	LYS	1	0.798	0.871	34.071	-0.090	-0.090	0.000	0.000	0.000	0.000
74	A	608	ASP	-1	-0.847	-0.914	37.854	0.123	0.123	0.000	0.000	0.000	0.000
75	A	609	TYR	0	-0.019	-0.033	34.714	0.019	0.019	0.000	0.000	0.000	0.000
76	A	610	THR	0	0.005	0.012	33.896	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	611	THR	0	-0.035	-0.027	28.121	0.026	0.026	0.000	0.000	0.000	0.000
78	A	612	ASP	-1	-0.927	-0.957	28.337	0.275	0.275	0.000	0.000	0.000	0.000
79	A	613	ILE	0	0.000	0.008	22.516	0.053	0.053	0.000	0.000	0.000	0.000
80	A	614	ASN	0	-0.010	-0.006	23.561	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	615	GLY	0	0.027	0.011	19.276	0.075	0.075	0.000	0.000	0.000	0.000
82	A	616	THR	0	-0.006	-0.015	16.896	0.093	0.093	0.000	0.000	0.000	0.000
83	A	617	THR	0	-0.011	0.016	19.136	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	618	ILE	0	-0.030	-0.013	22.195	-0.083	-0.083	0.000	0.000	0.000	0.000
85	A	619	THR	0	-0.008	-0.007	25.252	0.019	0.019	0.000	0.000	0.000	0.000
86	A	620	ASN	0	-0.033	-0.018	28.884	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	621	LYS	1	0.895	0.945	31.398	-0.287	-0.287	0.000	0.000	0.000	0.000
88	A	622	TYR	0	-0.082	-0.065	35.210	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	623	THR	0	-0.032	-0.013	38.302	0.003	0.003	0.000	0.000	0.000	0.000
90	A	624	PRO	0	0.001	0.009	40.514	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	625	GLY	0	-0.042	-0.024	43.088	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	626	GLU	-1	-0.929	-0.973	40.521	0.075	0.075	0.000	0.000	0.000	0.000
93	A	627	THR	0	-0.034	-0.007	35.904	0.008	0.008	0.000	0.000	0.000	0.000
94	A	628	SER	0	0.026	0.008	32.150	0.005	0.005	0.000	0.000	0.000	0.000
95	A	629	ALA	0	-0.048	-0.020	32.227	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	630	THR	0	-0.020	-0.021	25.775	0.013	0.013	0.000	0.000	0.000	0.000
97	A	631	VAL	0	-0.032	-0.011	27.465	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	632	THR	0	0.016	0.009	20.756	0.025	0.025	0.000	0.000	0.000	0.000
99	A	633	LYS	1	0.732	0.884	23.068	0.555	0.555	0.000	0.000	0.000	0.000
100	A	634	ASN	0	-0.012	-0.002	19.686	-0.118	-0.118	0.000	0.000	0.000	0.000
101	A	635	TRP	0	-0.024	-0.039	19.794	0.104	0.104	0.000	0.000	0.000	0.000
102	A	636	ASP	-1	-0.867	-0.924	19.604	-1.212	-1.212	0.000	0.000	0.000	0.000
103	A	637	ASP	-1	-0.727	-0.871	20.083	-1.024	-1.024	0.000	0.000	0.000	0.000
104	A	638	ASN	0	-0.026	0.006	18.240	0.062	0.062	0.000	0.000	0.000	0.000
105	A	639	ASN	0	0.038	0.012	13.167	-0.114	-0.114	0.000	0.000	0.000	0.000
106	A	640	ASN	0	0.002	-0.008	16.963	0.190	0.190	0.000	0.000	0.000	0.000
107	A	641	GLN	0	-0.014	-0.005	19.511	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	642	ASP	-1	-0.864	-0.923	20.927	-0.885	-0.885	0.000	0.000	0.000	0.000
109	A	643	GLY	0	0.005	-0.003	23.330	0.050	0.050	0.000	0.000	0.000	0.000
110	A	644	LYS	1	0.878	0.937	24.165	0.762	0.762	0.000	0.000	0.000	0.000
111	A	645	ARG	1	0.888	0.963	17.743	1.160	1.160	0.000	0.000	0.000	0.000
112	A	646	PRO	0	-0.045	-0.009	24.821	0.007	0.007	0.000	0.000	0.000	0.000
113	A	647	THR	0	0.022	-0.010	24.407	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	648	GLU	-1	-0.947	-0.975	24.673	-0.268	-0.268	0.000	0.000	0.000	0.000
115	A	649	ILE	0	-0.035	-0.004	26.643	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	650	LYS	1	0.938	0.972	29.045	0.196	0.196	0.000	0.000	0.000	0.000
117	A	651	VAL	0	0.043	0.019	29.397	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	652	GLU	-1	-0.833	-0.927	32.449	-0.101	-0.101	0.000	0.000	0.000	0.000
119	A	653	LEU	0	0.016	0.019	34.248	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	654	TYR	0	-0.030	-0.014	36.064	0.017	0.017	0.000	0.000	0.000	0.000
121	A	655	GLN	0	0.022	0.003	38.497	0.003	0.003	0.000	0.000	0.000	0.000
122	A	656	ASP	-1	-0.836	-0.921	41.271	-0.056	-0.056	0.000	0.000	0.000	0.000
123	A	657	GLY	0	0.005	0.001	42.031	0.001	0.001	0.000	0.000	0.000	0.000
124	A	658	LYS	1	0.830	0.929	43.329	0.058	0.058	0.000	0.000	0.000	0.000
125	A	659	ALA	0	0.082	0.055	41.191	0.001	0.001	0.000	0.000	0.000	0.000
126	A	660	THR	0	-0.057	-0.063	39.249	0.016	0.016	0.000	0.000	0.000	0.000
127	A	661	GLY	0	-0.028	-0.003	40.896	0.014	0.014	0.000	0.000	0.000	0.000
128	A	662	LYS	1	0.905	0.968	36.706	0.007	0.007	0.000	0.000	0.000	0.000
129	A	663	THR	0	-0.033	-0.025	34.655	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	664	ALA	0	-0.003	0.016	30.037	0.024	0.024	0.000	0.000	0.000	0.000
131	A	665	ILE	0	0.000	-0.005	28.512	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	666	LEU	0	-0.025	0.017	25.074	0.026	0.026	0.000	0.000	0.000	0.000
133	A	667	ASN	0	0.072	0.023	23.679	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	668	GLU	-1	-0.855	-0.920	17.899	-0.786	-0.786	0.000	0.000	0.000	0.000
135	A	669	SER	0	-0.126	-0.070	20.372	0.066	0.066	0.000	0.000	0.000	0.000
136	A	670	ASN	0	0.010	-0.015	22.771	0.029	0.029	0.000	0.000	0.000	0.000
137	A	671	ASN	0	0.005	0.008	17.224	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	672	TRP	0	-0.070	-0.029	18.955	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	673	THR	0	0.010	-0.006	20.999	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	674	HIS	0	-0.029	-0.017	23.621	0.052	0.052	0.000	0.000	0.000	0.000
141	A	675	THR	0	0.002	0.016	27.131	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	676	TRP	0	-0.050	-0.024	29.571	0.013	0.013	0.000	0.000	0.000	0.000
143	A	677	THR	0	0.033	0.002	33.401	0.002	0.002	0.000	0.000	0.000	0.000
144	A	678	GLY	0	0.036	0.029	35.865	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	679	LEU	0	-0.068	-0.033	35.595	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	680	ASP	-1	-0.855	-0.915	39.822	0.036	0.036	0.000	0.000	0.000	0.000
147	A	681	GLU	-1	-0.748	-0.877	39.360	0.063	0.063	0.000	0.000	0.000	0.000
148	A	682	LYS	1	0.848	0.902	42.098	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	683	ALA	0	0.071	0.047	45.698	0.003	0.003	0.000	0.000	0.000	0.000
150	A	684	LYS	1	0.915	0.936	48.123	0.008	0.008	0.000	0.000	0.000	0.000
151	A	685	GLY	0	0.044	0.038	50.389	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	686	GLN	0	-0.024	-0.019	47.815	0.007	0.007	0.000	0.000	0.000	0.000
153	A	687	GLN	0	0.016	0.020	39.564	0.001	0.001	0.000	0.000	0.000	0.000
154	A	688	VAL	0	-0.080	-0.013	41.645	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	689	LYS	1	0.813	0.884	39.643	0.063	0.063	0.000	0.000	0.000	0.000
156	A	690	TYR	0	-0.010	-0.034	36.177	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	691	THR	0	-0.012	-0.001	34.810	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	692	VAL	0	-0.004	-0.002	30.441	0.018	0.018	0.000	0.000	0.000	0.000
159	A	693	GLU	-1	-0.866	-0.907	33.807	-0.221	-0.221	0.000	0.000	0.000	0.000
160	A	694	GLU	-1	-0.759	-0.860	28.895	-0.441	-0.441	0.000	0.000	0.000	0.000
161	A	695	LEU	0	-0.013	-0.009	32.950	0.001	0.001	0.000	0.000	0.000	0.000
162	A	696	THR	0	-0.042	-0.013	30.959	0.008	0.008	0.000	0.000	0.000	0.000
163	A	697	LYS	0	0.095	0.068	32.704	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	698	VAL	0	0.004	0.004	28.061	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	699	LYS	1	0.863	0.902	31.509	0.378	0.378	0.000	0.000	0.000	0.000
166	A	700	GLY	0	0.035	0.019	30.862	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	701	TYR	0	-0.042	-0.050	23.508	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	702	THR	0	-0.062	-0.011	29.603	0.056	0.056	0.000	0.000	0.000	0.000
169	A	703	THR	0	0.008	-0.015	29.181	-0.056	-0.056	0.000	0.000	0.000	0.000
170	A	704	HIS	0	-0.014	-0.003	29.320	0.033	0.033	0.000	0.000	0.000	0.000
171	A	705	VAL	0	-0.005	-0.010	29.046	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	706	ASP	-1	-0.866	-0.906	27.769	-0.261	-0.261	0.000	0.000	0.000	0.000
173	A	707	ASN	0	0.026	-0.024	29.725	0.026	0.026	0.000	0.000	0.000	0.000
174	A	708	ASN	0	-0.077	-0.047	30.870	0.045	0.045	0.000	0.000	0.000	0.000
175	A	709	ASP	-1	-0.790	-0.877	29.531	0.012	0.012	0.000	0.000	0.000	0.000
176	A	710	MET	0	-0.024	-0.009	30.290	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	711	GLY	0	0.033	0.021	29.426	0.004	0.004	0.000	0.000	0.000	0.000
178	A	712	ASN	0	-0.006	-0.002	24.019	0.014	0.014	0.000	0.000	0.000	0.000
179	A	713	LEU	0	0.009	0.028	26.909	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	714	ILE	0	0.003	0.004	22.378	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	715	THR	0	-0.014	0.003	25.947	0.006	0.006	0.000	0.000	0.000	0.000
182	A	716	THR	0	-0.018	-0.023	24.005	-0.050	-0.050	0.000	0.000	0.000	0.000
183	A	717	ASN	0	-0.048	-0.037	24.847	0.049	0.049	0.000	0.000	0.000	0.000
184	A	718	LYS	1	0.941	0.977	24.457	0.634	0.634	0.000	0.000	0.000	0.000
185	A	719	TYR	0	-0.070	-0.041	24.796	0.102	0.102	0.000	0.000	0.000	0.000
186	A	720	THR	0	-0.100	-0.071	26.574	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	721	PRO	-1	-0.949	-0.948	28.611	-0.510	-0.510	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:535:GLU)