FMO DATABASE

FMODB ID: QLRNY

Calculation Name: 5AAR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: magnesium ion

Ligand 3-letter code: MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5AAR

Chain ID: A

ChEMBL ID:

UniProt ID: Q38998

Base Structure: X-ray

Registration Date: 2025-10-05

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	185
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1843410.659482
FMO2-HF: Nuclear repulsion	1771198.58527
FMO2-HF: Total energy	-72212.074212
FMO2-MP2: Total energy	-72420.38944

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:518:LEU)

Summations of interaction energy for fragment #1(A:518:LEU)

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.
-96.747	-92.913	2.125	-1.789	-4.17	-0.011

Interaction energy analysis for fragmet #1(A:518:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.848 / q_NPA : 0.912

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	520	LEU	0	0.021	0.014	3.468	-1.079	0.662	0.013	-0.776	-0.977	-0.002
7	A	524	PHE	0	-0.048	-0.016	2.285	-2.793	-1.448	1.413	-0.637	-2.122	-0.006
11	A	528	ARG	1	0.803	0.886	2.550	38.072	38.820	0.699	-0.376	-1.071	-0.003
4	A	521	ASN	0	0.047	0.009	5.692	2.847	2.847	0.000	0.000	0.000	0.000
5	A	522	LEU	0	0.086	0.043	8.039	-0.897	-0.897	0.000	0.000	0.000	0.000
6	A	523	CYS	0	0.054	0.036	7.568	1.236	1.236	0.000	0.000	0.000	0.000
8	A	525	ALA	0	0.025	0.018	5.710	0.356	0.356	0.000	0.000	0.000	0.000
9	A	526	ALA	0	0.062	0.032	9.172	1.045	1.045	0.000	0.000	0.000	0.000
10	A	527	ILE	0	-0.034	-0.024	5.461	0.867	0.867	0.000	0.000	0.000	0.000
12	A	529	GLU	-1	-0.828	-0.879	9.350	-15.728	-15.728	0.000	0.000	0.000	0.000
13	A	530	ASP	-1	-0.874	-0.928	10.675	-20.574	-20.574	0.000	0.000	0.000	0.000
14	A	531	ASP	-1	-0.796	-0.926	12.521	-16.018	-16.018	0.000	0.000	0.000	0.000
15	A	532	LEU	0	-0.007	0.011	15.484	0.468	0.468	0.000	0.000	0.000	0.000
16	A	533	LEU	0	-0.024	-0.020	8.459	-0.195	-0.195	0.000	0.000	0.000	0.000
17	A	534	LEU	0	0.012	0.004	12.538	-0.545	-0.545	0.000	0.000	0.000	0.000
18	A	535	HIS	0	0.012	0.011	13.683	0.634	0.634	0.000	0.000	0.000	0.000
19	A	536	GLN	0	-0.044	-0.036	14.551	-0.422	-0.422	0.000	0.000	0.000	0.000
20	A	537	LEU	0	-0.054	-0.033	9.342	0.012	0.012	0.000	0.000	0.000	0.000
21	A	538	LEU	0	0.026	0.023	13.916	0.166	0.166	0.000	0.000	0.000	0.000
22	A	539	LYS	1	0.901	0.960	16.975	13.733	13.733	0.000	0.000	0.000	0.000
23	A	540	ARG	1	0.863	0.933	13.509	20.727	20.727	0.000	0.000	0.000	0.000
24	A	541	GLY	0	0.011	0.018	17.371	-0.214	-0.214	0.000	0.000	0.000	0.000
25	A	542	LEU	0	-0.078	-0.036	10.877	-0.611	-0.611	0.000	0.000	0.000	0.000
26	A	543	ASP	-1	-0.773	-0.890	15.302	-15.291	-15.291	0.000	0.000	0.000	0.000
27	A	544	PRO	0	-0.036	-0.036	15.537	-1.324	-1.324	0.000	0.000	0.000	0.000
28	A	545	ASN	0	-0.048	-0.038	16.613	0.268	0.268	0.000	0.000	0.000	0.000
29	A	546	GLU	-1	-0.953	-0.953	13.891	-18.860	-18.860	0.000	0.000	0.000	0.000
30	A	547	SER	0	-0.027	-0.020	13.290	-0.098	-0.098	0.000	0.000	0.000	0.000
31	A	548	ASP	-1	-0.904	-0.952	9.635	-24.023	-24.023	0.000	0.000	0.000	0.000
32	A	549	ASN	0	-0.044	-0.042	11.029	1.586	1.586	0.000	0.000	0.000	0.000
33	A	550	ASN	0	-0.039	-0.008	12.094	1.623	1.623	0.000	0.000	0.000	0.000
34	A	551	GLY	0	0.054	0.035	14.734	1.102	1.102	0.000	0.000	0.000	0.000
35	A	552	ARG	1	0.725	0.825	12.111	17.889	17.889	0.000	0.000	0.000	0.000
36	A	553	THR	0	0.060	0.003	12.767	-1.414	-1.414	0.000	0.000	0.000	0.000
37	A	554	PRO	0	-0.010	-0.026	11.902	-0.365	-0.365	0.000	0.000	0.000	0.000
38	A	555	LEU	0	0.016	0.009	13.042	0.184	0.184	0.000	0.000	0.000	0.000
39	A	556	HIS	0	0.067	0.044	14.996	-0.243	-0.243	0.000	0.000	0.000	0.000
40	A	557	ILE	0	-0.038	-0.014	9.280	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	558	ALA	0	-0.014	-0.018	13.400	0.308	0.308	0.000	0.000	0.000	0.000
42	A	559	ALA	0	-0.024	-0.014	15.488	0.576	0.576	0.000	0.000	0.000	0.000
43	A	560	SER	0	-0.019	0.011	15.248	0.241	0.241	0.000	0.000	0.000	0.000
44	A	561	LYS	1	0.882	0.934	10.958	20.707	20.707	0.000	0.000	0.000	0.000
45	A	562	GLY	0	0.077	0.054	16.214	0.467	0.467	0.000	0.000	0.000	0.000
46	A	563	THR	0	-0.093	-0.080	15.871	0.386	0.386	0.000	0.000	0.000	0.000
47	A	564	LEU	0	0.004	-0.011	18.270	-0.163	-0.163	0.000	0.000	0.000	0.000
48	A	565	ASN	0	-0.035	-0.021	19.097	0.420	0.420	0.000	0.000	0.000	0.000
49	A	566	CYS	0	-0.003	0.005	14.590	-0.090	-0.090	0.000	0.000	0.000	0.000
50	A	567	VAL	0	0.038	0.027	17.491	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	568	LEU	0	-0.026	-0.014	19.852	0.264	0.264	0.000	0.000	0.000	0.000
52	A	569	LEU	0	0.016	0.006	18.265	0.116	0.116	0.000	0.000	0.000	0.000
53	A	570	LEU	0	-0.032	-0.024	15.127	-0.156	-0.156	0.000	0.000	0.000	0.000
54	A	571	LEU	0	-0.004	0.001	19.268	0.263	0.263	0.000	0.000	0.000	0.000
55	A	572	GLU	-1	-0.982	-0.979	22.901	-12.020	-12.020	0.000	0.000	0.000	0.000
56	A	573	TYR	0	-0.095	-0.057	20.010	0.132	0.132	0.000	0.000	0.000	0.000
57	A	574	HIS	0	-0.012	-0.009	21.493	-0.239	-0.239	0.000	0.000	0.000	0.000
58	A	575	ALA	0	0.007	0.014	19.261	-0.170	-0.170	0.000	0.000	0.000	0.000
59	A	576	ASP	-1	-0.828	-0.924	20.993	-11.642	-11.642	0.000	0.000	0.000	0.000
60	A	577	PRO	0	-0.014	-0.006	22.008	-0.439	-0.439	0.000	0.000	0.000	0.000
61	A	578	ASN	0	-0.049	-0.026	24.131	0.148	0.148	0.000	0.000	0.000	0.000
62	A	579	CYS	0	-0.019	0.029	18.877	0.041	0.041	0.000	0.000	0.000	0.000
63	A	580	ARG	1	0.879	0.919	21.235	11.030	11.030	0.000	0.000	0.000	0.000
64	A	581	ASP	-1	-0.833	-0.899	17.387	-15.373	-15.373	0.000	0.000	0.000	0.000
65	A	582	ALA	0	-0.016	-0.023	18.252	0.689	0.689	0.000	0.000	0.000	0.000
66	A	583	GLU	-1	-0.955	-0.966	18.918	-13.310	-13.310	0.000	0.000	0.000	0.000
67	A	584	GLY	0	-0.055	-0.031	21.509	0.653	0.653	0.000	0.000	0.000	0.000
68	A	585	SER	0	-0.009	-0.038	19.706	0.790	0.790	0.000	0.000	0.000	0.000
69	A	586	VAL	0	0.041	0.027	21.114	-0.348	-0.348	0.000	0.000	0.000	0.000
70	A	587	PRO	0	0.016	-0.007	19.300	0.119	0.119	0.000	0.000	0.000	0.000
71	A	588	LEU	0	-0.009	-0.009	20.965	0.028	0.028	0.000	0.000	0.000	0.000
72	A	589	TRP	0	0.068	0.023	22.274	0.457	0.457	0.000	0.000	0.000	0.000
73	A	590	GLU	-1	-0.797	-0.846	17.517	-15.169	-15.169	0.000	0.000	0.000	0.000
74	A	591	ALA	0	-0.012	-0.001	20.567	-0.093	-0.093	0.000	0.000	0.000	0.000
75	A	592	MET	0	-0.050	-0.009	22.506	0.230	0.230	0.000	0.000	0.000	0.000
76	A	593	VAL	0	-0.046	-0.011	22.090	0.302	0.302	0.000	0.000	0.000	0.000
77	A	594	GLU	-1	-0.931	-0.964	19.306	-13.116	-13.116	0.000	0.000	0.000	0.000
78	A	595	GLY	0	-0.004	0.019	22.814	0.121	0.121	0.000	0.000	0.000	0.000
79	A	596	HIS	0	0.021	0.026	19.307	0.702	0.702	0.000	0.000	0.000	0.000
80	A	597	GLU	-1	-0.919	-0.989	24.344	-9.878	-9.878	0.000	0.000	0.000	0.000
81	A	598	LYS	1	0.842	0.908	25.527	10.769	10.769	0.000	0.000	0.000	0.000
82	A	599	VAL	0	0.038	0.024	21.166	0.113	0.113	0.000	0.000	0.000	0.000
83	A	600	VAL	0	0.042	0.030	24.398	0.045	0.045	0.000	0.000	0.000	0.000
84	A	601	LYS	1	0.905	0.961	26.787	9.371	9.371	0.000	0.000	0.000	0.000
85	A	602	VAL	0	0.044	0.031	25.023	0.083	0.083	0.000	0.000	0.000	0.000
86	A	603	LEU	0	0.017	0.013	22.068	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	604	LEU	0	0.004	0.012	26.201	0.184	0.184	0.000	0.000	0.000	0.000
88	A	605	GLU	-1	-0.982	-0.999	29.676	-9.511	-9.511	0.000	0.000	0.000	0.000
89	A	606	HIS	1	0.787	0.884	26.796	10.767	10.767	0.000	0.000	0.000	0.000
90	A	607	GLY	0	0.036	0.024	28.459	-0.162	-0.162	0.000	0.000	0.000	0.000
91	A	608	SER	0	-0.030	-0.028	25.095	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	609	THR	0	-0.063	-0.052	27.728	0.197	0.197	0.000	0.000	0.000	0.000
93	A	610	ILE	0	0.007	-0.005	27.306	-0.318	-0.318	0.000	0.000	0.000	0.000
94	A	611	ASP	-1	-0.888	-0.936	29.049	-9.277	-9.277	0.000	0.000	0.000	0.000
95	A	612	ALA	0	0.014	0.028	27.358	0.016	0.016	0.000	0.000	0.000	0.000
96	A	613	GLY	0	0.024	0.012	25.939	-0.387	-0.387	0.000	0.000	0.000	0.000
97	A	614	ASP	-1	-0.926	-0.953	26.154	-9.822	-9.822	0.000	0.000	0.000	0.000
98	A	615	VAL	0	0.028	0.007	28.025	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	616	GLY	0	0.044	0.036	30.519	0.155	0.155	0.000	0.000	0.000	0.000
100	A	617	HIS	0	0.033	0.025	22.769	0.581	0.581	0.000	0.000	0.000	0.000
101	A	618	PHE	0	-0.035	0.006	24.031	-0.058	-0.058	0.000	0.000	0.000	0.000
102	A	619	ALA	0	0.029	0.012	27.938	0.035	0.035	0.000	0.000	0.000	0.000
103	A	620	CYS	0	-0.060	-0.031	29.629	0.238	0.238	0.000	0.000	0.000	0.000
104	A	621	THR	0	0.016	-0.007	24.119	-0.058	-0.058	0.000	0.000	0.000	0.000
105	A	622	ALA	0	-0.031	-0.021	27.459	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	623	ALA	0	-0.025	-0.028	29.512	0.154	0.154	0.000	0.000	0.000	0.000
107	A	624	GLU	-1	-0.787	-0.860	27.162	-10.369	-10.369	0.000	0.000	0.000	0.000
108	A	625	GLN	0	-0.053	-0.015	23.522	0.114	0.114	0.000	0.000	0.000	0.000
109	A	626	GLY	0	0.012	0.011	28.600	0.091	0.091	0.000	0.000	0.000	0.000
110	A	627	ASN	0	0.001	0.002	27.972	0.554	0.554	0.000	0.000	0.000	0.000
111	A	628	LEU	0	0.033	0.007	31.529	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	629	LYS	1	0.929	0.958	32.773	8.729	8.729	0.000	0.000	0.000	0.000
113	A	630	LEU	0	0.041	0.031	26.800	0.147	0.147	0.000	0.000	0.000	0.000
114	A	631	LEU	0	0.031	0.014	31.174	0.012	0.012	0.000	0.000	0.000	0.000
115	A	632	LYS	1	0.869	0.940	33.787	7.636	7.636	0.000	0.000	0.000	0.000
116	A	633	GLU	-1	-0.852	-0.914	29.741	-9.629	-9.629	0.000	0.000	0.000	0.000
117	A	634	ILE	0	-0.002	0.003	29.855	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	635	VAL	0	0.007	0.023	32.548	0.016	0.016	0.000	0.000	0.000	0.000
119	A	636	LEU	0	-0.068	-0.017	35.022	0.118	0.118	0.000	0.000	0.000	0.000
120	A	637	HIS	1	0.748	0.838	30.294	9.261	9.261	0.000	0.000	0.000	0.000
121	A	638	GLY	0	0.033	0.019	33.804	-0.141	-0.141	0.000	0.000	0.000	0.000
122	A	639	GLY	0	0.013	-0.003	33.473	0.023	0.023	0.000	0.000	0.000	0.000
123	A	640	ASP	-1	-0.799	-0.883	34.401	-7.745	-7.745	0.000	0.000	0.000	0.000
124	A	641	VAL	0	-0.001	-0.017	33.775	-0.164	-0.164	0.000	0.000	0.000	0.000
125	A	642	THR	0	-0.048	-0.033	35.759	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	643	ARG	1	0.833	0.924	34.535	8.308	8.308	0.000	0.000	0.000	0.000
127	A	644	PRO	0	-0.021	-0.007	34.740	-0.102	-0.102	0.000	0.000	0.000	0.000
128	A	645	ARG	1	0.831	0.862	26.457	10.329	10.329	0.000	0.000	0.000	0.000
129	A	646	ALA	0	0.020	0.000	30.206	0.286	0.286	0.000	0.000	0.000	0.000
130	A	647	THR	0	0.002	-0.003	30.510	0.108	0.108	0.000	0.000	0.000	0.000
131	A	648	GLY	0	-0.047	-0.025	33.281	0.237	0.237	0.000	0.000	0.000	0.000
132	A	649	THR	0	0.039	0.011	32.954	0.135	0.135	0.000	0.000	0.000	0.000
133	A	650	SER	0	0.030	-0.004	34.056	-0.176	-0.176	0.000	0.000	0.000	0.000
134	A	651	ALA	0	0.090	0.038	34.100	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	652	LEU	0	0.010	0.011	35.030	0.014	0.014	0.000	0.000	0.000	0.000
136	A	653	HIS	0	0.020	0.015	36.443	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	654	THR	0	0.003	0.005	31.954	0.002	0.002	0.000	0.000	0.000	0.000
138	A	655	ALA	0	-0.001	-0.008	35.205	0.007	0.007	0.000	0.000	0.000	0.000
139	A	656	VAL	0	-0.049	-0.008	37.336	0.142	0.142	0.000	0.000	0.000	0.000
140	A	657	CYS	0	-0.045	-0.014	35.696	0.082	0.082	0.000	0.000	0.000	0.000
141	A	658	GLU	-1	-0.935	-0.975	33.035	-8.746	-8.746	0.000	0.000	0.000	0.000
142	A	659	GLU	-1	-0.895	-0.944	36.271	-7.063	-7.063	0.000	0.000	0.000	0.000
143	A	660	ASN	0	-0.007	0.008	35.601	0.307	0.307	0.000	0.000	0.000	0.000
144	A	661	ILE	0	0.067	0.019	39.160	0.031	0.031	0.000	0.000	0.000	0.000
145	A	662	GLU	-1	-0.905	-0.956	40.462	-7.199	-7.199	0.000	0.000	0.000	0.000
146	A	663	MET	0	-0.032	0.001	33.634	0.012	0.012	0.000	0.000	0.000	0.000
147	A	664	VAL	0	0.035	0.009	39.227	0.003	0.003	0.000	0.000	0.000	0.000
148	A	665	LYS	1	0.820	0.929	41.872	6.774	6.774	0.000	0.000	0.000	0.000
149	A	666	TYR	0	0.058	0.021	37.562	0.065	0.065	0.000	0.000	0.000	0.000
150	A	667	LEU	0	-0.001	-0.011	36.762	0.006	0.006	0.000	0.000	0.000	0.000
151	A	668	LEU	0	0.020	0.021	40.919	0.009	0.009	0.000	0.000	0.000	0.000
152	A	669	GLU	-1	-0.943	-0.975	44.394	-6.538	-6.538	0.000	0.000	0.000	0.000
153	A	670	GLN	0	-0.104	-0.052	39.702	-0.031	-0.031	0.000	0.000	0.000	0.000
154	A	671	GLY	0	-0.002	0.007	42.886	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	672	ALA	0	-0.051	-0.036	40.664	-0.031	-0.031	0.000	0.000	0.000	0.000
156	A	673	ASP	-1	-0.867	-0.938	42.377	-6.690	-6.690	0.000	0.000	0.000	0.000
157	A	674	VAL	0	0.057	0.015	43.147	-0.141	-0.141	0.000	0.000	0.000	0.000
158	A	675	ASN	0	-0.047	-0.031	45.429	0.063	0.063	0.000	0.000	0.000	0.000
159	A	676	LYS	1	0.885	0.958	38.647	7.708	7.708	0.000	0.000	0.000	0.000
160	A	677	GLN	0	-0.037	-0.029	41.525	-0.092	-0.092	0.000	0.000	0.000	0.000
161	A	678	ASP	-1	-0.848	-0.919	36.681	-8.047	-8.047	0.000	0.000	0.000	0.000
162	A	679	MET	0	-0.042	-0.037	33.603	0.055	0.055	0.000	0.000	0.000	0.000
163	A	680	HIS	0	-0.074	-0.034	34.272	0.151	0.151	0.000	0.000	0.000	0.000
164	A	681	GLY	0	-0.022	0.002	39.534	0.166	0.166	0.000	0.000	0.000	0.000
165	A	682	TRP	0	0.015	0.012	39.623	0.284	0.284	0.000	0.000	0.000	0.000
166	A	683	THR	0	-0.035	-0.022	41.294	-0.136	-0.136	0.000	0.000	0.000	0.000
167	A	684	PRO	0	-0.012	-0.021	40.425	0.020	0.020	0.000	0.000	0.000	0.000
168	A	685	ARG	1	0.897	0.944	42.458	6.217	6.217	0.000	0.000	0.000	0.000
169	A	686	ASP	-1	-0.812	-0.888	44.712	-6.521	-6.521	0.000	0.000	0.000	0.000
170	A	687	LEU	0	-0.018	-0.006	39.092	0.026	0.026	0.000	0.000	0.000	0.000
171	A	688	ALA	0	0.061	0.029	43.192	0.027	0.027	0.000	0.000	0.000	0.000
172	A	689	GLU	-1	-0.923	-0.968	45.084	-5.973	-5.973	0.000	0.000	0.000	0.000
173	A	690	GLN	0	-0.096	-0.042	44.247	0.099	0.099	0.000	0.000	0.000	0.000
174	A	691	GLN	0	-0.058	-0.037	40.090	-0.040	-0.040	0.000	0.000	0.000	0.000
175	A	692	GLY	0	-0.058	-0.016	44.757	0.040	0.040	0.000	0.000	0.000	0.000
176	A	693	HIS	0	0.035	0.017	43.863	0.227	0.227	0.000	0.000	0.000	0.000
177	A	694	GLU	-1	-0.802	-0.911	47.331	-5.776	-5.776	0.000	0.000	0.000	0.000
178	A	695	ASP	-1	-0.908	-0.936	47.783	-6.059	-6.059	0.000	0.000	0.000	0.000
179	A	696	ILE	0	-0.019	-0.006	42.717	0.031	0.031	0.000	0.000	0.000	0.000
180	A	697	LYS	1	0.886	0.936	46.980	6.012	6.012	0.000	0.000	0.000	0.000
181	A	698	ALA	0	-0.113	-0.042	49.666	0.100	0.100	0.000	0.000	0.000	0.000
182	A	699	LEU	0	0.023	-0.002	46.912	0.004	0.004	0.000	0.000	0.000	0.000
183	A	700	PHE	0	-0.021	-0.008	43.565	-0.067	-0.067	0.000	0.000	0.000	0.000
184	A	701	ARG	1	0.723	0.851	49.516	5.736	5.736	0.000	0.000	0.000	0.000
185	A	702	GLU	-2	-1.881	-1.916	51.918	-11.530	-11.530	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:518:LEU)