FMO DATABASE

FMODB ID: 89JLY

Calculation Name: 4L11-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2228025.418549
FMO2-HF: Nuclear repulsion	2147603.085017
FMO2-HF: Total energy	-80422.333532
FMO2-MP2: Total energy	-80654.227624

3D Structure

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.
-5.98	-3.123	-0.004	-1.221	-1.63	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 : -0.005 / q_NPA : -0.006

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	0.941	0.967	3.654	-5.005	-2.292	-0.002	-1.208	-1.503	0.003
4	A	540	TYR	0	0.093	0.040	5.842	-0.518	-0.480	-0.001	-0.005	-0.031	0.000
5	A	541	HIS	0	0.063	0.017	6.806	0.042	0.042	0.000	0.000	0.000	0.000
6	A	542	THR	0	-0.007	-0.008	5.424	-0.099	-0.099	0.000	0.000	0.000	0.000
7	A	543	GLN	0	-0.038	-0.025	6.819	-0.204	-0.204	0.000	0.000	0.000	0.000
8	A	544	MET	0	0.011	0.018	10.135	-0.083	-0.083	0.000	0.000	0.000	0.000
9	A	545	LEU	0	-0.028	-0.028	12.201	-0.074	-0.074	0.000	0.000	0.000	0.000
10	A	546	ARG	1	0.898	0.950	6.323	-0.875	-0.875	0.000	0.000	0.000	0.000
11	A	547	VAL	0	0.035	0.019	13.474	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	548	ARG	1	0.826	0.906	15.239	-0.211	-0.211	0.000	0.000	0.000	0.000
13	A	549	GLU	-1	-0.885	-0.941	14.643	0.148	0.148	0.000	0.000	0.000	0.000
14	A	550	PHE	0	0.040	0.024	16.928	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	551	ILE	0	0.025	-0.001	19.286	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	552	ARG	1	0.868	0.964	20.684	-0.100	-0.100	0.000	0.000	0.000	0.000
17	A	553	PHE	0	-0.013	-0.021	18.244	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	554	HIS	1	0.827	0.926	21.340	-0.121	-0.121	0.000	0.000	0.000	0.000
19	A	555	GLN	0	0.060	0.030	24.995	0.003	0.003	0.000	0.000	0.000	0.000
20	A	556	ILE	0	0.029	0.029	23.004	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	557	PRO	0	0.028	0.021	27.077	0.002	0.002	0.000	0.000	0.000	0.000
22	A	558	ASN	0	0.070	0.017	27.826	0.013	0.013	0.000	0.000	0.000	0.000
23	A	559	PRO	0	-0.007	-0.002	28.316	0.008	0.008	0.000	0.000	0.000	0.000
24	A	560	LEU	0	0.038	0.036	25.340	0.003	0.003	0.000	0.000	0.000	0.000
25	A	561	ARG	1	0.827	0.892	23.344	-0.140	-0.140	0.000	0.000	0.000	0.000
26	A	562	GLN	0	-0.006	-0.016	23.583	0.002	0.002	0.000	0.000	0.000	0.000
27	A	563	ARG	1	0.787	0.861	24.375	-0.131	-0.131	0.000	0.000	0.000	0.000
28	A	564	LEU	0	-0.005	0.001	20.624	0.010	0.010	0.000	0.000	0.000	0.000
29	A	565	GLU	-1	-0.787	-0.880	19.583	0.205	0.205	0.000	0.000	0.000	0.000
30	A	566	GLU	-1	-0.821	-0.883	19.837	0.184	0.184	0.000	0.000	0.000	0.000
31	A	567	TYR	0	-0.020	-0.010	17.928	0.005	0.005	0.000	0.000	0.000	0.000
32	A	568	PHE	0	-0.032	-0.018	11.498	0.023	0.023	0.000	0.000	0.000	0.000
33	A	569	GLN	0	-0.044	-0.012	15.667	0.045	0.045	0.000	0.000	0.000	0.000
34	A	570	HIS	0	-0.055	-0.026	16.736	0.047	0.047	0.000	0.000	0.000	0.000
35	A	571	ALA	0	0.016	0.003	16.427	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	572	TRP	0	0.008	0.012	8.506	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	573	THR	0	-0.002	0.008	9.715	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	574	TYR	0	0.015	0.000	4.511	0.094	0.200	-0.001	-0.008	-0.096	0.000
39	A	575	THR	0	0.031	0.013	5.345	-0.091	-0.091	0.000	0.000	0.000	0.000
40	A	576	ASN	0	0.007	0.004	6.269	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	577	GLY	0	0.075	0.015	5.943	0.040	0.040	0.000	0.000	0.000	0.000
42	A	578	ILE	0	-0.170	0.010	6.955	0.001	0.001	0.000	0.000	0.000	0.000
43	A	579	ASP	-1	-0.777	-0.859	7.273	1.020	1.020	0.000	0.000	0.000	0.000
44	A	580	MET	0	0.027	0.011	9.601	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	581	ASN	0	0.062	0.004	13.289	0.010	0.010	0.000	0.000	0.000	0.000
46	A	582	SER	0	0.038	-0.056	12.527	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	583	VAL	0	0.045	0.000	11.157	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	584	LEU	0	-0.060	-0.003	13.664	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	585	LYS	1	0.979	0.983	15.779	-0.122	-0.122	0.000	0.000	0.000	0.000
50	A	586	GLY	0	-0.065	-0.024	16.141	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	587	PHE	0	-0.030	0.001	16.239	0.011	0.011	0.000	0.000	0.000	0.000
52	A	588	PRO	0	0.011	0.015	19.696	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	589	GLU	-1	-0.844	-0.938	23.249	0.095	0.095	0.000	0.000	0.000	0.000
54	A	590	CYS	0	-0.060	-0.049	25.971	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	591	LEU	0	0.016	0.009	22.684	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	592	GLN	0	0.036	0.015	22.185	0.010	0.010	0.000	0.000	0.000	0.000
57	A	593	ALA	0	0.037	0.028	23.983	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	594	ASP	-1	-0.859	-0.941	27.706	0.090	0.090	0.000	0.000	0.000	0.000
59	A	595	ILE	0	-0.054	-0.014	21.569	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	596	CYS	0	-0.016	0.004	25.534	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	597	LEU	0	0.015	0.020	27.274	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	598	HIS	0	-0.084	-0.055	26.885	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	599	LEU	0	-0.041	-0.041	23.578	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	600	ASN	0	0.002	-0.017	28.277	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	601	ARG	1	0.952	0.986	31.338	-0.070	-0.070	0.000	0.000	0.000	0.000
66	A	602	ASN	0	-0.104	-0.025	29.285	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	603	LEU	0	0.038	0.037	32.474	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	604	LEU	0	-0.029	-0.019	34.172	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	605	ASN	0	-0.053	-0.038	36.275	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	606	ASN	0	-0.101	-0.056	35.867	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	607	CYS	0	-0.002	0.021	37.241	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	608	SER	0	0.045	0.015	39.194	0.001	0.001	0.000	0.000	0.000	0.000
73	A	609	ALA	0	0.007	0.005	41.016	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	610	PHE	0	-0.029	-0.036	37.385	0.000	0.000	0.000	0.000	0.000	0.000
75	A	611	GLU	-1	-0.857	-0.909	42.306	0.030	0.030	0.000	0.000	0.000	0.000
76	A	612	ALA	0	-0.027	-0.026	44.954	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	613	ALA	0	-0.034	0.006	43.284	0.000	0.000	0.000	0.000	0.000	0.000
78	A	614	SER	0	0.038	0.022	45.321	0.002	0.002	0.000	0.000	0.000	0.000
79	A	615	PRO	0	0.019	0.001	43.450	0.001	0.001	0.000	0.000	0.000	0.000
80	A	616	GLY	0	-0.071	-0.033	42.615	0.002	0.002	0.000	0.000	0.000	0.000
81	A	617	CYS	0	0.050	0.040	42.637	0.002	0.002	0.000	0.000	0.000	0.000
82	A	618	LEU	0	0.043	0.013	39.939	0.002	0.002	0.000	0.000	0.000	0.000
83	A	619	ARG	1	0.910	0.950	38.418	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	620	ALA	0	0.035	0.022	37.642	0.003	0.003	0.000	0.000	0.000	0.000
85	A	621	LEU	0	0.057	0.037	37.454	0.002	0.002	0.000	0.000	0.000	0.000
86	A	622	SER	0	-0.114	-0.065	34.307	0.003	0.003	0.000	0.000	0.000	0.000
87	A	623	LEU	0	-0.038	-0.026	33.016	0.005	0.005	0.000	0.000	0.000	0.000
88	A	624	LYS	1	0.747	0.875	32.740	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	625	PHE	0	-0.028	-0.001	31.623	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	626	LYS	1	0.850	0.949	27.020	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	627	THR	0	0.038	0.008	24.469	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	628	THR	0	-0.109	-0.062	22.314	0.003	0.003	0.000	0.000	0.000	0.000
93	A	629	HIS	0	-0.030	-0.024	19.024	0.005	0.005	0.000	0.000	0.000	0.000
94	A	630	ALA	0	0.033	0.019	19.800	0.008	0.008	0.000	0.000	0.000	0.000
95	A	631	PRO	0	-0.008	0.004	17.224	0.004	0.004	0.000	0.000	0.000	0.000
96	A	632	PRO	0	-0.020	0.007	18.318	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	633	GLY	0	-0.051	-0.033	20.025	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	634	ASP	-1	-0.883	-0.976	20.846	0.034	0.034	0.000	0.000	0.000	0.000
99	A	635	ILE	0	-0.043	-0.011	23.094	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	636	LEU	0	-0.036	0.001	25.389	0.002	0.002	0.000	0.000	0.000	0.000
101	A	637	VAL	0	-0.032	-0.015	27.454	0.001	0.001	0.000	0.000	0.000	0.000
102	A	638	HIS	0	0.000	-0.008	27.478	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	639	LYS	1	0.848	0.931	32.505	0.007	0.007	0.000	0.000	0.000	0.000
104	A	640	GLY	0	-0.021	-0.014	36.035	0.001	0.001	0.000	0.000	0.000	0.000
105	A	641	ASP	-1	-0.797	-0.905	31.888	0.005	0.005	0.000	0.000	0.000	0.000
106	A	642	VAL	0	-0.014	-0.004	35.463	0.000	0.000	0.000	0.000	0.000	0.000
107	A	643	LEU	0	-0.010	0.013	35.638	0.002	0.002	0.000	0.000	0.000	0.000
108	A	644	THR	0	-0.032	-0.007	32.599	0.002	0.002	0.000	0.000	0.000	0.000
109	A	645	TYR	0	-0.015	-0.031	30.384	0.005	0.005	0.000	0.000	0.000	0.000
110	A	646	LEU	0	-0.015	0.022	33.836	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	647	TYR	0	-0.024	-0.033	28.213	0.006	0.006	0.000	0.000	0.000	0.000
112	A	648	PHE	0	0.066	0.025	31.917	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	649	ILE	0	-0.024	-0.007	29.104	0.005	0.005	0.000	0.000	0.000	0.000
114	A	650	ALA	0	0.031	0.013	27.967	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	651	ARG	1	0.855	0.913	25.082	-0.072	-0.072	0.000	0.000	0.000	0.000
116	A	652	GLY	0	0.039	0.010	26.197	0.002	0.002	0.000	0.000	0.000	0.000
117	A	653	SER	0	0.002	-0.009	26.771	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	654	ILE	0	0.015	0.006	27.155	0.000	0.000	0.000	0.000	0.000	0.000
119	A	655	GLU	-1	-0.780	-0.875	29.701	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	656	ILE	0	0.004	-0.002	31.457	0.001	0.001	0.000	0.000	0.000	0.000
121	A	657	LEU	0	-0.049	-0.017	30.929	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	658	LYS	1	0.807	0.876	35.060	0.006	0.006	0.000	0.000	0.000	0.000
123	A	659	ASP	-1	-0.932	-0.953	36.177	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	660	ASP	-1	-0.953	-0.985	35.796	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	661	VAL	0	-0.035	-0.014	34.427	0.002	0.002	0.000	0.000	0.000	0.000
126	A	662	VAL	0	0.024	0.013	36.341	0.000	0.000	0.000	0.000	0.000	0.000
127	A	663	MET	0	-0.033	-0.010	36.891	0.001	0.001	0.000	0.000	0.000	0.000
128	A	664	ALA	0	-0.019	-0.009	33.674	0.000	0.000	0.000	0.000	0.000	0.000
129	A	665	ILE	0	-0.009	0.002	33.128	0.001	0.001	0.000	0.000	0.000	0.000
130	A	666	LEU	0	0.016	-0.018	31.437	0.000	0.000	0.000	0.000	0.000	0.000
131	A	667	GLY	0	0.034	0.026	30.874	0.001	0.001	0.000	0.000	0.000	0.000
132	A	668	LYS	1	0.735	0.852	31.765	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	669	ASP	-1	-0.852	-0.922	33.868	0.035	0.035	0.000	0.000	0.000	0.000
134	A	670	ASP	-1	-0.821	-0.898	34.381	0.015	0.015	0.000	0.000	0.000	0.000
135	A	671	ILE	0	0.011	0.001	34.449	0.003	0.003	0.000	0.000	0.000	0.000
136	A	672	PHE	0	0.011	0.004	30.273	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	673	GLY	0	0.047	0.009	35.387	0.003	0.003	0.000	0.000	0.000	0.000
138	A	674	GLU	-1	-0.741	-0.863	37.434	0.010	0.010	0.000	0.000	0.000	0.000
139	A	675	ASN	0	0.086	0.025	40.101	0.003	0.003	0.000	0.000	0.000	0.000
140	A	676	PRO	0	-0.019	-0.020	40.186	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	677	CYS	0	-0.020	0.008	43.092	0.000	0.000	0.000	0.000	0.000	0.000
142	A	678	ILE	0	0.008	0.014	46.032	0.000	0.000	0.000	0.000	0.000	0.000
143	A	679	HIS	0	-0.050	-0.015	44.383	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	680	SER	0	0.027	0.019	47.330	0.001	0.001	0.000	0.000	0.000	0.000
145	A	681	THR	0	-0.022	-0.008	47.273	0.000	0.000	0.000	0.000	0.000	0.000
146	A	682	LEU	0	-0.023	-0.013	39.323	0.001	0.001	0.000	0.000	0.000	0.000
147	A	683	GLY	0	0.027	0.016	42.398	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	684	LYS	1	0.881	0.922	39.490	0.000	0.000	0.000	0.000	0.000	0.000
149	A	685	SER	0	-0.005	-0.008	35.411	0.000	0.000	0.000	0.000	0.000	0.000
150	A	686	ASN	0	0.039	0.026	38.059	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	687	SER	0	-0.013	-0.013	36.467	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	688	ASN	0	0.015	0.011	30.501	0.001	0.001	0.000	0.000	0.000	0.000
153	A	689	VAL	0	0.024	0.017	29.305	0.000	0.000	0.000	0.000	0.000	0.000
154	A	690	LYS	1	0.812	0.896	25.361	0.015	0.015	0.000	0.000	0.000	0.000
155	A	691	ALA	0	0.014	0.016	23.492	0.001	0.001	0.000	0.000	0.000	0.000
156	A	692	LEU	0	-0.015	-0.003	24.425	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	693	THR	0	-0.003	-0.020	22.846	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	694	TYR	0	0.019	-0.001	14.682	0.002	0.002	0.000	0.000	0.000	0.000
159	A	695	CYS	0	-0.077	-0.023	21.424	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	696	ASP	-1	-0.825	-0.870	23.027	0.097	0.097	0.000	0.000	0.000	0.000
161	A	697	LEU	0	-0.006	-0.010	25.044	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	698	HIS	0	0.046	0.035	26.965	0.008	0.008	0.000	0.000	0.000	0.000
163	A	699	LYS	1	0.923	0.960	25.373	-0.057	-0.057	0.000	0.000	0.000	0.000
164	A	700	ILE	0	0.022	0.014	30.879	0.004	0.004	0.000	0.000	0.000	0.000
165	A	701	HIS	0	-0.012	0.000	33.095	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	702	ARG	1	0.938	0.952	34.763	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	703	ASP	-1	-0.773	-0.894	37.947	0.021	0.021	0.000	0.000	0.000	0.000
168	A	704	ASP	-1	-0.835	-0.910	34.361	0.041	0.041	0.000	0.000	0.000	0.000
169	A	705	LEU	0	-0.009	-0.007	38.112	0.001	0.001	0.000	0.000	0.000	0.000
170	A	706	LEU	0	0.009	-0.019	39.904	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	707	ASP	-1	-0.796	-0.880	40.250	0.030	0.030	0.000	0.000	0.000	0.000
172	A	708	VAL	0	-0.076	-0.052	39.652	0.000	0.000	0.000	0.000	0.000	0.000
173	A	709	LEU	0	-0.011	-0.020	42.695	0.000	0.000	0.000	0.000	0.000	0.000
174	A	710	ASP	-1	-0.892	-0.926	45.638	0.021	0.021	0.000	0.000	0.000	0.000
175	A	711	LEU	0	-0.140	-0.064	43.236	0.000	0.000	0.000	0.000	0.000	0.000
176	A	712	PHE	0	-0.073	-0.042	43.827	0.001	0.001	0.000	0.000	0.000	0.000
177	A	713	PRO	0	0.045	0.033	47.956	0.000	0.000	0.000	0.000	0.000	0.000
178	A	714	GLU	-1	-0.895	-0.971	49.412	0.025	0.025	0.000	0.000	0.000	0.000
179	A	715	PHE	0	-0.027	-0.021	42.967	0.000	0.000	0.000	0.000	0.000	0.000
180	A	716	TYR	0	-0.013	-0.019	47.953	0.000	0.000	0.000	0.000	0.000	0.000
181	A	717	ASP	-1	-0.885	-0.942	49.195	0.016	0.016	0.000	0.000	0.000	0.000
182	A	718	SER	0	0.022	0.001	47.949	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	719	PHE	0	0.005	0.013	40.866	0.000	0.000	0.000	0.000	0.000	0.000
184	A	720	VAL	0	-0.036	-0.027	45.792	0.000	0.000	0.000	0.000	0.000	0.000
185	A	721	ASN	0	-0.103	-0.039	47.803	0.000	0.000	0.000	0.000	0.000	0.000
186	A	722	SER	0	0.002	0.002	45.956	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	723	LEU	0	-0.078	-0.027	39.998	0.001	0.001	0.000	0.000	0.000	0.000
188	A	724	GLU	-1	-0.937	-0.967	42.607	0.014	0.014	0.000	0.000	0.000	0.000
189	A	725	ILE	0	-0.071	-0.037	39.460	0.001	0.001	0.000	0.000	0.000	0.000
190	A	726	THR	0	-0.008	0.008	38.159	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	727	TYR	0	0.018	-0.005	37.508	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	728	ASN	0	0.039	-0.002	38.894	0.002	0.002	0.000	0.000	0.000	0.000
193	A	729	MET	0	-0.048	-0.014	34.577	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	730	ARG	1	0.802	0.912	39.655	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	731	ASP	-1	-0.812	-0.896	41.979	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	732	GLU	-1	-0.939	-0.971	43.581	0.006	0.006	0.000	0.000	0.000	0.000
197	A	733	GLU	-1	-0.933	-0.964	44.410	-0.005	-0.005	0.000	0.000	0.000	0.000

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