FMO DATABASE

FMODB ID: G5Q11

Calculation Name: 4L11-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4L11

Chain ID: A

ChEMBL ID:

UniProt ID: Q7QJX3

Base Structure: X-ray

Registration Date: 2023-09-20

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	197
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2228929.575068
FMO2-HF: Nuclear repulsion	2148509.017633
FMO2-HF: Total energy	-80420.557435
FMO2-MP2: Total energy	-80652.618961

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:537:THR)

Summations of interaction energy for fragment #1(A:537:THR)

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.
-2.786	-0.351	0.018	-0.911	-1.542	0.003

Interaction energy analysis for fragmet #1(A:537:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.003

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	539	ARG	1	0.951	0.952	3.147	-1.613	0.661	0.020	-0.896	-1.398	0.003
4	A	540	TYR	0	0.084	0.045	5.192	0.103	0.152	-0.001	-0.006	-0.042	0.000
5	A	541	HIS	0	0.063	0.018	7.323	-0.043	-0.043	0.000	0.000	0.000	0.000
6	A	542	THR	0	-0.012	-0.005	5.783	-0.104	-0.104	0.000	0.000	0.000	0.000
7	A	543	GLN	0	-0.055	-0.037	6.900	-0.192	-0.192	0.000	0.000	0.000	0.000
8	A	544	MET	0	0.008	0.008	9.952	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	545	LEU	0	-0.018	-0.031	12.410	-0.063	-0.063	0.000	0.000	0.000	0.000
10	A	546	ARG	1	1.018	1.027	5.647	-0.772	-0.772	0.000	0.000	0.000	0.000
11	A	547	VAL	0	0.031	0.019	13.326	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	548	ARG	1	0.816	0.902	15.070	-0.295	-0.295	0.000	0.000	0.000	0.000
13	A	549	GLU	-1	-0.903	-0.954	14.203	0.260	0.260	0.000	0.000	0.000	0.000
14	A	550	PHE	0	0.054	0.027	16.224	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	551	ILE	0	0.027	0.000	19.115	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	552	ARG	1	0.846	0.964	20.612	-0.119	-0.119	0.000	0.000	0.000	0.000
17	A	553	PHE	0	-0.007	-0.019	18.069	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	554	HIS	1	0.814	0.922	21.050	-0.102	-0.102	0.000	0.000	0.000	0.000
19	A	555	GLN	0	0.053	0.030	24.829	0.002	0.002	0.000	0.000	0.000	0.000
20	A	556	ILE	0	0.035	0.030	22.954	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	557	PRO	0	0.024	0.018	26.898	0.002	0.002	0.000	0.000	0.000	0.000
22	A	558	ASN	0	0.054	-0.003	27.643	0.012	0.012	0.000	0.000	0.000	0.000
23	A	559	PRO	0	0.039	0.020	28.132	0.006	0.006	0.000	0.000	0.000	0.000
24	A	560	LEU	0	0.036	0.034	25.167	0.002	0.002	0.000	0.000	0.000	0.000
25	A	561	ARG	1	0.883	0.961	23.556	-0.112	-0.112	0.000	0.000	0.000	0.000
26	A	562	GLN	0	-0.019	-0.029	23.399	0.003	0.003	0.000	0.000	0.000	0.000
27	A	563	ARG	1	0.773	0.852	24.196	-0.102	-0.102	0.000	0.000	0.000	0.000
28	A	564	LEU	0	0.009	0.007	20.411	0.008	0.008	0.000	0.000	0.000	0.000
29	A	565	GLU	-1	-0.853	-0.928	19.399	0.174	0.174	0.000	0.000	0.000	0.000
30	A	566	GLU	-1	-0.826	-0.885	19.625	0.136	0.136	0.000	0.000	0.000	0.000
31	A	567	TYR	0	-0.022	-0.010	17.553	0.000	0.000	0.000	0.000	0.000	0.000
32	A	568	PHE	0	-0.019	-0.011	11.473	0.021	0.021	0.000	0.000	0.000	0.000
33	A	569	GLN	0	-0.057	-0.017	15.552	0.035	0.035	0.000	0.000	0.000	0.000
34	A	570	HIS	0	-0.055	-0.026	16.462	0.028	0.028	0.000	0.000	0.000	0.000
35	A	571	ALA	0	0.020	0.004	16.532	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	572	TRP	0	0.011	0.015	8.323	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	573	THR	0	0.007	0.015	9.550	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	574	TYR	0	0.018	0.010	4.591	-0.298	-0.186	-0.001	-0.009	-0.102	0.000
39	A	575	THR	0	0.036	0.017	5.241	0.768	0.768	0.000	0.000	0.000	0.000
40	A	576	ASN	0	0.011	-0.004	6.189	-0.083	-0.083	0.000	0.000	0.000	0.000
41	A	577	GLY	0	0.076	0.004	5.783	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	578	ILE	0	-0.115	0.002	6.800	-0.083	-0.083	0.000	0.000	0.000	0.000
43	A	579	ASP	-1	-0.917	-0.938	7.443	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	580	MET	0	0.037	0.009	9.471	0.033	0.033	0.000	0.000	0.000	0.000
45	A	581	ASN	0	0.060	-0.026	13.154	0.025	0.025	0.000	0.000	0.000	0.000
46	A	582	SER	0	0.029	0.007	11.149	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	583	VAL	0	0.002	-0.021	10.733	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	584	LEU	0	-0.062	0.020	13.524	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	585	LYS	1	0.992	0.986	15.624	-0.080	-0.080	0.000	0.000	0.000	0.000
50	A	586	GLY	0	-0.072	-0.033	16.002	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	587	PHE	0	-0.022	0.006	15.625	0.015	0.015	0.000	0.000	0.000	0.000
52	A	588	PRO	0	0.011	0.031	19.547	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	589	GLU	-1	-0.866	-0.943	23.105	0.071	0.071	0.000	0.000	0.000	0.000
54	A	590	CYS	0	-0.039	-0.051	25.829	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	591	LEU	0	0.017	0.011	22.429	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	592	GLN	0	0.038	-0.001	22.065	0.008	0.008	0.000	0.000	0.000	0.000
57	A	593	ALA	0	0.042	0.029	23.826	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	594	ASP	-1	-0.850	-0.935	27.387	0.072	0.072	0.000	0.000	0.000	0.000
59	A	595	ILE	0	-0.061	-0.017	21.535	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	596	CYS	0	-0.012	0.009	25.394	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	597	LEU	0	0.028	0.033	27.120	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	598	HIS	0	-0.073	-0.052	27.050	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	599	LEU	0	-0.040	-0.041	23.456	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	600	ASN	0	0.024	-0.005	28.119	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	601	ARG	1	0.903	0.962	31.187	-0.053	-0.053	0.000	0.000	0.000	0.000
66	A	602	ASN	0	-0.105	-0.032	29.071	0.001	0.001	0.000	0.000	0.000	0.000
67	A	603	LEU	0	0.074	0.045	32.321	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	604	LEU	0	-0.024	-0.019	34.026	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	605	ASN	0	-0.055	-0.039	36.115	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	606	ASN	0	-0.090	-0.039	35.661	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	607	CYS	0	-0.004	0.027	37.269	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	608	SER	0	0.038	0.009	39.053	0.000	0.000	0.000	0.000	0.000	0.000
73	A	609	ALA	0	0.022	0.009	40.925	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	610	PHE	0	-0.032	-0.041	37.516	0.000	0.000	0.000	0.000	0.000	0.000
75	A	611	GLU	-1	-0.864	-0.913	42.164	0.023	0.023	0.000	0.000	0.000	0.000
76	A	612	ALA	0	-0.027	-0.023	44.807	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	613	ALA	0	-0.030	0.007	43.140	0.000	0.000	0.000	0.000	0.000	0.000
78	A	614	SER	0	0.051	0.030	45.174	0.002	0.002	0.000	0.000	0.000	0.000
79	A	615	PRO	0	0.031	0.008	43.292	0.001	0.001	0.000	0.000	0.000	0.000
80	A	616	GLY	0	-0.066	-0.037	42.460	0.002	0.002	0.000	0.000	0.000	0.000
81	A	617	CYS	0	0.045	0.038	42.489	0.001	0.001	0.000	0.000	0.000	0.000
82	A	618	LEU	0	0.038	0.009	39.793	0.001	0.001	0.000	0.000	0.000	0.000
83	A	619	ARG	1	0.904	0.951	38.267	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	620	ALA	0	0.040	0.025	37.495	0.002	0.002	0.000	0.000	0.000	0.000
85	A	621	LEU	0	0.049	0.030	37.317	0.001	0.001	0.000	0.000	0.000	0.000
86	A	622	SER	0	-0.106	-0.061	34.156	0.002	0.002	0.000	0.000	0.000	0.000
87	A	623	LEU	0	-0.057	-0.034	32.867	0.004	0.004	0.000	0.000	0.000	0.000
88	A	624	LYS	1	0.735	0.886	32.604	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	625	PHE	0	-0.045	0.000	31.466	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	626	LYS	1	0.895	0.956	26.915	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	627	THR	0	0.038	0.011	23.746	0.000	0.000	0.000	0.000	0.000	0.000
92	A	628	THR	0	-0.099	-0.065	22.044	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	629	HIS	0	-0.004	-0.003	18.638	0.014	0.014	0.000	0.000	0.000	0.000
94	A	630	ALA	0	0.038	0.016	19.698	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	631	PRO	0	0.017	0.010	16.780	0.015	0.015	0.000	0.000	0.000	0.000
96	A	632	PRO	0	-0.032	0.002	17.827	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	633	GLY	0	-0.055	-0.030	19.321	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	634	ASP	-1	-0.896	-0.984	20.325	-0.071	-0.071	0.000	0.000	0.000	0.000
99	A	635	ILE	0	-0.019	0.001	22.672	0.009	0.009	0.000	0.000	0.000	0.000
100	A	636	LEU	0	-0.041	-0.007	25.388	0.001	0.001	0.000	0.000	0.000	0.000
101	A	637	VAL	0	-0.016	-0.002	27.383	0.002	0.002	0.000	0.000	0.000	0.000
102	A	638	HIS	0	-0.009	-0.003	27.685	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	639	LYS	1	1.003	1.005	32.456	0.026	0.026	0.000	0.000	0.000	0.000
104	A	640	GLY	0	-0.017	-0.003	36.070	0.003	0.003	0.000	0.000	0.000	0.000
105	A	641	ASP	-1	-0.826	-0.926	31.753	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	642	VAL	0	-0.012	0.003	35.426	0.002	0.002	0.000	0.000	0.000	0.000
107	A	643	LEU	0	-0.019	0.013	35.581	0.000	0.000	0.000	0.000	0.000	0.000
108	A	644	THR	0	-0.041	-0.015	32.375	0.003	0.003	0.000	0.000	0.000	0.000
109	A	645	TYR	0	0.020	-0.006	30.392	0.004	0.004	0.000	0.000	0.000	0.000
110	A	646	LEU	0	0.007	0.030	33.748	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	647	TYR	0	-0.019	-0.034	28.108	0.003	0.003	0.000	0.000	0.000	0.000
112	A	648	PHE	0	0.067	0.030	31.801	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	649	ILE	0	-0.025	0.001	28.967	0.003	0.003	0.000	0.000	0.000	0.000
114	A	650	ALA	0	0.026	0.018	27.741	0.002	0.002	0.000	0.000	0.000	0.000
115	A	651	ARG	1	0.844	0.900	24.766	-0.058	-0.058	0.000	0.000	0.000	0.000
116	A	652	GLY	0	0.032	0.007	25.787	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	653	SER	0	0.006	-0.011	26.306	0.001	0.001	0.000	0.000	0.000	0.000
118	A	654	ILE	0	0.019	0.008	26.956	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	655	GLU	-1	-0.845	-0.934	29.122	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	656	ILE	0	-0.017	-0.009	30.775	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	657	LEU	0	-0.064	-0.027	30.405	0.000	0.000	0.000	0.000	0.000	0.000
122	A	658	LYS	1	0.901	0.941	34.448	0.019	0.019	0.000	0.000	0.000	0.000
123	A	659	ASP	-1	-0.913	-0.939	35.807	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	660	ASP	-1	-0.940	-0.984	35.117	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	661	VAL	0	-0.018	-0.008	33.449	0.002	0.002	0.000	0.000	0.000	0.000
126	A	662	VAL	0	0.013	0.007	35.618	0.002	0.002	0.000	0.000	0.000	0.000
127	A	663	MET	0	-0.032	-0.011	36.217	0.002	0.002	0.000	0.000	0.000	0.000
128	A	664	ALA	0	-0.019	-0.004	33.067	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	665	ILE	0	0.003	0.006	32.614	0.002	0.002	0.000	0.000	0.000	0.000
130	A	666	LEU	0	0.006	-0.030	30.990	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	667	GLY	0	0.033	0.017	30.509	0.000	0.000	0.000	0.000	0.000	0.000
132	A	668	LYS	1	0.736	0.851	31.417	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	669	ASP	-1	-0.905	-0.946	33.544	0.025	0.025	0.000	0.000	0.000	0.000
134	A	670	ASP	-1	-0.828	-0.894	33.985	0.006	0.006	0.000	0.000	0.000	0.000
135	A	671	ILE	0	0.017	-0.001	34.225	0.001	0.001	0.000	0.000	0.000	0.000
136	A	672	PHE	0	0.015	0.002	30.124	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	673	GLY	0	0.022	0.000	35.296	0.001	0.001	0.000	0.000	0.000	0.000
138	A	674	GLU	-1	-0.716	-0.872	37.350	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	675	ASN	0	0.102	0.036	40.008	0.002	0.002	0.000	0.000	0.000	0.000
140	A	676	PRO	0	-0.032	-0.026	40.064	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	677	CYS	0	-0.008	0.005	42.999	0.000	0.000	0.000	0.000	0.000	0.000
142	A	678	ILE	0	-0.003	0.007	45.930	0.000	0.000	0.000	0.000	0.000	0.000
143	A	679	HIS	0	-0.028	-0.006	44.754	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	680	SER	0	0.019	0.014	47.245	0.000	0.000	0.000	0.000	0.000	0.000
145	A	681	THR	0	-0.002	0.013	47.278	0.000	0.000	0.000	0.000	0.000	0.000
146	A	682	LEU	0	-0.026	-0.014	39.416	0.001	0.001	0.000	0.000	0.000	0.000
147	A	683	GLY	0	0.021	0.006	42.321	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	684	LYS	1	0.862	0.904	39.437	0.017	0.017	0.000	0.000	0.000	0.000
149	A	685	SER	0	-0.015	-0.017	35.282	0.002	0.002	0.000	0.000	0.000	0.000
150	A	686	ASN	0	0.123	0.083	37.994	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	687	SER	0	-0.090	-0.072	36.163	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	688	ASN	0	0.015	0.017	30.533	0.002	0.002	0.000	0.000	0.000	0.000
153	A	689	VAL	0	0.035	0.021	29.046	0.002	0.002	0.000	0.000	0.000	0.000
154	A	690	LYS	1	0.870	0.950	24.602	0.047	0.047	0.000	0.000	0.000	0.000
155	A	691	ALA	0	0.014	0.018	22.812	0.007	0.007	0.000	0.000	0.000	0.000
156	A	692	LEU	0	-0.007	-0.001	23.760	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	693	THR	0	0.000	-0.015	22.316	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	694	TYR	0	-0.006	0.001	14.214	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	695	CYS	0	-0.063	-0.022	20.957	0.005	0.005	0.000	0.000	0.000	0.000
160	A	696	ASP	-1	-0.843	-0.883	22.822	0.061	0.061	0.000	0.000	0.000	0.000
161	A	697	LEU	0	-0.017	-0.016	24.921	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	698	HIS	0	0.059	0.038	26.843	0.004	0.004	0.000	0.000	0.000	0.000
163	A	699	LYS	1	0.906	0.964	26.111	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	700	ILE	0	0.039	0.019	30.767	0.003	0.003	0.000	0.000	0.000	0.000
165	A	701	HIS	0	-0.010	-0.004	32.747	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	702	ARG	1	1.004	0.996	34.663	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	703	ASP	-1	-0.838	-0.925	37.841	0.006	0.006	0.000	0.000	0.000	0.000
168	A	704	ASP	-1	-0.839	-0.915	34.452	0.021	0.021	0.000	0.000	0.000	0.000
169	A	705	LEU	0	-0.033	-0.018	38.001	0.001	0.001	0.000	0.000	0.000	0.000
170	A	706	LEU	0	-0.015	-0.028	39.790	0.000	0.000	0.000	0.000	0.000	0.000
171	A	707	ASP	-1	-0.788	-0.886	40.412	0.015	0.015	0.000	0.000	0.000	0.000
172	A	708	VAL	0	-0.078	-0.052	39.587	0.001	0.001	0.000	0.000	0.000	0.000
173	A	709	LEU	0	-0.004	-0.010	42.570	0.000	0.000	0.000	0.000	0.000	0.000
174	A	710	ASP	-1	-0.896	-0.926	45.529	0.011	0.011	0.000	0.000	0.000	0.000
175	A	711	LEU	0	-0.132	-0.064	43.279	0.000	0.000	0.000	0.000	0.000	0.000
176	A	712	PHE	0	-0.076	-0.042	43.630	0.001	0.001	0.000	0.000	0.000	0.000
177	A	713	PRO	0	0.056	0.039	47.823	0.000	0.000	0.000	0.000	0.000	0.000
178	A	714	GLU	-1	-0.936	-0.991	49.483	0.016	0.016	0.000	0.000	0.000	0.000
179	A	715	PHE	0	-0.028	-0.020	42.909	0.000	0.000	0.000	0.000	0.000	0.000
180	A	716	TYR	0	-0.007	-0.019	47.822	0.000	0.000	0.000	0.000	0.000	0.000
181	A	717	ASP	-1	-0.874	-0.935	49.072	0.009	0.009	0.000	0.000	0.000	0.000
182	A	718	SER	0	0.027	0.000	47.608	0.000	0.000	0.000	0.000	0.000	0.000
183	A	719	PHE	0	0.005	0.019	40.946	0.000	0.000	0.000	0.000	0.000	0.000
184	A	720	VAL	0	-0.047	-0.029	45.670	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	721	ASN	0	-0.104	-0.050	47.686	0.000	0.000	0.000	0.000	0.000	0.000
186	A	722	SER	0	0.011	0.011	45.723	0.000	0.000	0.000	0.000	0.000	0.000
187	A	723	LEU	0	-0.073	-0.028	39.889	0.001	0.001	0.000	0.000	0.000	0.000
188	A	724	GLU	-1	-0.940	-0.965	42.262	0.007	0.007	0.000	0.000	0.000	0.000
189	A	725	ILE	0	-0.063	-0.035	39.327	0.000	0.000	0.000	0.000	0.000	0.000
190	A	726	THR	0	-0.007	0.012	37.720	0.000	0.000	0.000	0.000	0.000	0.000
191	A	727	TYR	0	0.008	-0.007	37.068	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	728	ASN	0	0.045	-0.001	38.627	0.001	0.001	0.000	0.000	0.000	0.000
193	A	729	MET	0	-0.054	-0.022	34.159	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	730	ARG	1	0.829	0.926	39.476	0.003	0.003	0.000	0.000	0.000	0.000
195	A	731	ASP	-1	-0.923	-0.975	41.898	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	732	GLU	-1	-1.007	-0.998	43.436	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	733	GLU	-1	-1.049	-1.007	44.628	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:537:THR)