FMO DATABASE

FMODB ID: JQ189

Calculation Name: 3L6V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L6V

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PAB1

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4468110.767066
FMO2-HF: Nuclear repulsion	4349979.708568
FMO2-HF: Total energy	-118131.058498
FMO2-MP2: Total energy	-118481.53183

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:530:MET)

Summations of interaction energy for fragment #1(A:530:MET)

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.
0.327	3.344	2.874	-1.721	-4.168	0

Interaction energy analysis for fragmet #1(A:530:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.004

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	532	LEU	0	-0.053	-0.030	2.212	-1.145	1.676	2.874	-1.688	-4.006
4	A	533	ILE	0	0.016	0.009	4.438	0.744	0.940	0.000	-0.033	-0.162
5	A	534	ALA	0	-0.032	-0.004	7.756	0.451	0.451	0.000	0.000	0.000
6	A	535	PRO	0	-0.005	0.003	9.718	-0.050	-0.050	0.000	0.000	0.000
7	A	536	GLU	-1	-0.796	-0.868	12.495	-0.408	-0.408	0.000	0.000	0.000
8	A	537	ASP	-1	-0.871	-0.920	13.364	-0.348	-0.348	0.000	0.000	0.000
9	A	538	VAL	0	-0.025	-0.035	16.653	0.005	0.005	0.000	0.000	0.000
10	A	539	VAL	0	-0.033	-0.010	19.702	0.031	0.031	0.000	0.000	0.000
11	A	540	VAL	0	0.030	0.010	22.744	-0.009	-0.009	0.000	0.000	0.000
12	A	541	THR	0	-0.064	-0.046	25.939	0.020	0.020	0.000	0.000	0.000
13	A	542	LEU	0	-0.017	-0.009	28.969	-0.012	-0.012	0.000	0.000	0.000
14	A	543	SER	0	-0.066	-0.058	32.721	0.005	0.005	0.000	0.000	0.000
15	A	544	HIS	0	0.025	0.006	35.509	0.002	0.002	0.000	0.000	0.000
16	A	545	ALA	0	-0.009	-0.003	39.006	0.002	0.002	0.000	0.000	0.000
17	A	546	GLY	0	0.013	0.013	38.231	-0.001	-0.001	0.000	0.000	0.000
18	A	547	TYR	0	-0.067	-0.039	35.048	-0.009	-0.009	0.000	0.000	0.000
19	A	548	ALA	0	0.047	0.017	31.331	0.003	0.003	0.000	0.000	0.000
20	A	549	LYS	1	0.808	0.886	27.396	0.143	0.143	0.000	0.000	0.000
21	A	550	ARG	1	0.826	0.910	22.114	0.344	0.344	0.000	0.000	0.000
22	A	551	GLN	0	-0.006	-0.004	21.538	0.013	0.013	0.000	0.000	0.000
23	A	552	PRO	0	0.073	0.039	16.703	0.026	0.026	0.000	0.000	0.000
24	A	553	VAL	0	0.026	0.016	16.009	0.061	0.061	0.000	0.000	0.000
25	A	554	SER	0	-0.056	-0.068	14.140	0.090	0.090	0.000	0.000	0.000
26	A	555	ALA	0	0.029	0.007	16.263	0.061	0.061	0.000	0.000	0.000
27	A	556	TYR	0	-0.011	-0.006	19.048	0.048	0.048	0.000	0.000	0.000
28	A	557	ARG	1	0.907	0.946	15.646	0.113	0.113	0.000	0.000	0.000
29	A	558	ALA	0	0.021	0.011	18.138	0.036	0.036	0.000	0.000	0.000
30	A	559	GLN	0	0.066	0.050	20.124	0.017	0.017	0.000	0.000	0.000
31	A	560	ARG	1	0.814	0.908	22.102	0.008	0.008	0.000	0.000	0.000
32	A	561	ARG	1	0.978	0.997	25.247	0.069	0.069	0.000	0.000	0.000
33	A	562	GLY	0	-0.062	-0.041	28.154	-0.002	-0.002	0.000	0.000	0.000
34	A	563	GLY	0	0.055	0.030	30.123	-0.005	-0.005	0.000	0.000	0.000
35	A	564	ARG	1	0.914	0.951	32.885	0.025	0.025	0.000	0.000	0.000
36	A	565	GLY	0	0.019	0.012	36.015	-0.003	-0.003	0.000	0.000	0.000
37	A	566	ARG	1	0.846	0.896	36.607	-0.034	-0.034	0.000	0.000	0.000
38	A	567	SER	0	0.005	-0.006	39.045	-0.001	-0.001	0.000	0.000	0.000
39	A	568	ALA	0	-0.020	-0.008	40.129	0.001	0.001	0.000	0.000	0.000
40	A	569	ALA	0	0.027	0.015	42.001	-0.001	-0.001	0.000	0.000	0.000
41	A	570	SER	0	-0.060	-0.032	42.975	0.000	0.000	0.000	0.000	0.000
42	A	571	THR	0	0.089	0.029	45.116	0.001	0.001	0.000	0.000	0.000
43	A	572	LYS	1	0.829	0.912	40.551	0.037	0.037	0.000	0.000	0.000
44	A	573	GLU	-1	-0.867	-0.914	45.393	-0.045	-0.045	0.000	0.000	0.000
45	A	574	GLU	-1	-0.892	-0.914	39.926	-0.043	-0.043	0.000	0.000	0.000
46	A	575	ASP	-1	-0.723	-0.849	37.711	-0.083	-0.083	0.000	0.000	0.000
47	A	576	PHE	0	-0.063	-0.052	35.738	0.002	0.002	0.000	0.000	0.000
48	A	577	ILE	0	-0.022	-0.006	29.918	-0.002	-0.002	0.000	0.000	0.000
49	A	578	ASP	-1	-0.810	-0.921	33.489	-0.065	-0.065	0.000	0.000	0.000
50	A	579	GLN	0	-0.022	0.012	32.528	0.003	0.003	0.000	0.000	0.000
51	A	580	LEU	0	-0.019	-0.020	24.964	-0.008	-0.008	0.000	0.000	0.000
52	A	581	TRP	0	-0.001	-0.010	26.283	0.007	0.007	0.000	0.000	0.000
53	A	582	LEU	0	-0.017	0.005	18.500	-0.015	-0.015	0.000	0.000	0.000
54	A	583	VAL	0	-0.042	-0.017	21.545	0.016	0.016	0.000	0.000	0.000
55	A	584	ASN	0	0.061	0.019	16.166	-0.033	-0.033	0.000	0.000	0.000
56	A	585	THR	0	0.011	-0.014	19.243	0.047	0.047	0.000	0.000	0.000
57	A	586	HIS	0	0.003	-0.008	20.146	0.018	0.018	0.000	0.000	0.000
58	A	587	ASP	-1	-0.772	-0.852	22.067	-0.257	-0.257	0.000	0.000	0.000
59	A	588	THR	0	-0.074	-0.059	24.356	0.001	0.001	0.000	0.000	0.000
60	A	589	LEU	0	0.027	0.017	28.176	0.011	0.011	0.000	0.000	0.000
61	A	590	LEU	0	-0.008	0.015	30.769	0.003	0.003	0.000	0.000	0.000
62	A	591	THR	0	-0.035	-0.031	33.490	0.007	0.007	0.000	0.000	0.000
63	A	592	PHE	0	0.031	-0.002	35.767	0.001	0.001	0.000	0.000	0.000
64	A	593	THR	0	-0.009	-0.027	39.900	0.002	0.002	0.000	0.000	0.000
65	A	594	SER	0	0.001	-0.018	43.341	0.003	0.003	0.000	0.000	0.000
66	A	595	SER	0	0.007	-0.016	46.741	0.004	0.004	0.000	0.000	0.000
67	A	596	GLY	0	0.037	0.025	45.764	-0.001	-0.001	0.000	0.000	0.000
68	A	597	LYS	1	0.759	0.851	44.068	0.077	0.077	0.000	0.000	0.000
69	A	598	VAL	0	-0.044	-0.022	37.645	0.001	0.001	0.000	0.000	0.000
70	A	599	PHE	0	0.060	0.025	38.143	-0.001	-0.001	0.000	0.000	0.000
71	A	600	TRP	0	0.002	0.000	32.824	0.003	0.003	0.000	0.000	0.000
72	A	601	LEU	0	0.038	0.033	30.548	-0.003	-0.003	0.000	0.000	0.000
73	A	602	PRO	0	-0.020	-0.006	28.228	-0.002	-0.002	0.000	0.000	0.000
74	A	603	VAL	0	0.056	0.031	23.650	0.005	0.005	0.000	0.000	0.000
75	A	604	HIS	0	0.047	0.027	21.904	0.003	0.003	0.000	0.000	0.000
76	A	605	GLN	0	-0.039	-0.025	25.076	0.009	0.009	0.000	0.000	0.000
77	A	606	LEU	0	-0.018	0.009	27.389	0.016	0.016	0.000	0.000	0.000
78	A	607	PRO	0	-0.056	-0.014	27.171	-0.019	-0.019	0.000	0.000	0.000
79	A	608	GLU	-1	-0.835	-0.907	20.854	-0.410	-0.410	0.000	0.000	0.000
80	A	609	ALA	0	-0.023	-0.019	25.289	0.007	0.007	0.000	0.000	0.000
81	A	610	GLY	0	0.059	0.038	25.183	0.002	0.002	0.000	0.000	0.000
82	A	611	SER	0	-0.040	-0.038	26.032	0.015	0.015	0.000	0.000	0.000
83	A	612	ASN	0	-0.027	-0.012	27.984	-0.001	-0.001	0.000	0.000	0.000
84	A	613	ALA	0	0.043	0.038	30.407	0.005	0.005	0.000	0.000	0.000
85	A	614	ARG	1	0.967	0.980	31.312	0.096	0.096	0.000	0.000	0.000
86	A	615	GLY	0	0.014	0.021	31.837	-0.002	-0.002	0.000	0.000	0.000
87	A	616	ARG	1	0.928	0.946	32.527	0.161	0.161	0.000	0.000	0.000
88	A	617	PRO	0	0.038	0.031	34.976	-0.003	-0.003	0.000	0.000	0.000
89	A	618	ILE	0	0.069	0.024	34.278	-0.006	-0.006	0.000	0.000	0.000
90	A	619	ILE	0	0.052	0.012	36.669	-0.004	-0.004	0.000	0.000	0.000
91	A	620	ASN	0	-0.072	-0.029	37.038	0.004	0.004	0.000	0.000	0.000
92	A	621	TRP	0	-0.056	-0.022	32.263	-0.002	-0.002	0.000	0.000	0.000
93	A	622	ILE	0	-0.060	-0.029	36.972	-0.001	-0.001	0.000	0.000	0.000
94	A	623	PRO	0	-0.011	0.000	40.471	0.004	0.004	0.000	0.000	0.000
95	A	624	LEU	0	-0.017	0.005	43.045	0.001	0.001	0.000	0.000	0.000
96	A	625	GLU	-1	-0.806	-0.885	46.170	-0.076	-0.076	0.000	0.000	0.000
97	A	626	SER	0	-0.009	-0.017	49.707	0.000	0.000	0.000	0.000	0.000
98	A	627	GLY	0	0.041	0.026	51.215	0.002	0.002	0.000	0.000	0.000
99	A	628	GLU	-1	-0.813	-0.856	45.993	-0.079	-0.079	0.000	0.000	0.000
100	A	629	ARG	1	0.922	0.953	45.042	0.059	0.059	0.000	0.000	0.000
101	A	630	VAL	0	0.044	0.030	38.507	0.000	0.000	0.000	0.000	0.000
102	A	631	GLN	0	-0.019	-0.012	41.449	0.005	0.005	0.000	0.000	0.000
103	A	632	ALA	0	-0.027	-0.009	37.253	0.004	0.004	0.000	0.000	0.000
104	A	633	VAL	0	0.020	0.008	32.342	-0.005	-0.005	0.000	0.000	0.000
105	A	634	LEU	0	-0.040	-0.013	32.000	0.004	0.004	0.000	0.000	0.000
106	A	635	PRO	0	0.006	0.002	26.681	-0.007	-0.007	0.000	0.000	0.000
107	A	636	VAL	0	-0.042	-0.010	27.525	0.013	0.013	0.000	0.000	0.000
108	A	637	ARG	1	0.819	0.896	20.575	0.235	0.235	0.000	0.000	0.000
109	A	638	GLU	-1	-0.819	-0.902	23.269	-0.223	-0.223	0.000	0.000	0.000
110	A	639	TYR	0	-0.006	0.007	26.653	0.019	0.019	0.000	0.000	0.000
111	A	640	ALA	0	0.005	-0.007	28.198	0.006	0.006	0.000	0.000	0.000
112	A	641	ASP	-1	-0.774	-0.896	30.293	-0.088	-0.088	0.000	0.000	0.000
113	A	642	ASN	0	-0.061	-0.029	31.797	0.005	0.005	0.000	0.000	0.000
114	A	643	ARG	1	0.899	0.951	27.384	0.096	0.096	0.000	0.000	0.000
115	A	644	TYR	0	-0.022	-0.002	32.995	-0.001	-0.001	0.000	0.000	0.000
116	A	645	VAL	0	0.042	0.033	34.931	-0.002	-0.002	0.000	0.000	0.000
117	A	646	PHE	0	0.015	-0.007	37.286	0.005	0.005	0.000	0.000	0.000
118	A	647	MET	0	-0.011	-0.002	39.914	-0.003	-0.003	0.000	0.000	0.000
119	A	648	ALA	0	-0.005	-0.016	42.706	0.004	0.004	0.000	0.000	0.000
120	A	649	THR	0	-0.026	-0.031	45.699	-0.003	-0.003	0.000	0.000	0.000
121	A	650	ARG	1	0.834	0.888	48.654	0.046	0.046	0.000	0.000	0.000
122	A	651	ASN	0	0.054	0.022	51.321	0.004	0.004	0.000	0.000	0.000
123	A	652	GLY	0	-0.023	-0.013	51.763	0.002	0.002	0.000	0.000	0.000
124	A	653	THR	0	-0.039	-0.020	50.446	0.002	0.002	0.000	0.000	0.000
125	A	654	VAL	0	0.002	-0.005	45.909	-0.001	-0.001	0.000	0.000	0.000
126	A	655	LYS	1	0.743	0.857	44.187	0.072	0.072	0.000	0.000	0.000
127	A	656	LYS	1	0.823	0.924	39.068	0.056	0.056	0.000	0.000	0.000
128	A	657	THR	0	0.000	-0.015	39.812	0.003	0.003	0.000	0.000	0.000
129	A	658	PRO	0	0.020	0.007	37.221	-0.001	-0.001	0.000	0.000	0.000
130	A	659	LEU	0	0.046	0.008	30.839	-0.002	-0.002	0.000	0.000	0.000
131	A	660	SER	0	0.021	0.013	33.983	-0.006	-0.006	0.000	0.000	0.000
132	A	661	GLU	-1	-0.841	-0.907	34.888	-0.098	-0.098	0.000	0.000	0.000
133	A	662	PHE	0	-0.038	-0.034	34.913	0.002	0.002	0.000	0.000	0.000
134	A	663	ALA	0	0.021	0.014	32.891	-0.007	-0.007	0.000	0.000	0.000
135	A	664	PHE	0	-0.009	0.012	33.325	-0.009	-0.009	0.000	0.000	0.000
136	A	665	ARG	1	0.926	0.957	32.565	0.187	0.187	0.000	0.000	0.000
137	A	666	LEU	0	-0.026	-0.024	36.211	0.000	0.000	0.000	0.000	0.000
138	A	667	ALA	0	-0.010	-0.007	38.712	0.001	0.001	0.000	0.000	0.000
139	A	668	ARG	1	0.985	0.999	39.647	0.103	0.103	0.000	0.000	0.000
140	A	669	GLY	0	0.059	0.039	40.574	0.006	0.006	0.000	0.000	0.000
141	A	670	LYS	1	0.814	0.896	39.438	0.122	0.122	0.000	0.000	0.000
142	A	671	ILE	0	0.055	0.039	43.218	0.000	0.000	0.000	0.000	0.000
143	A	672	ALA	0	0.005	-0.006	41.504	-0.005	-0.005	0.000	0.000	0.000
144	A	673	ILE	0	-0.001	-0.004	43.245	0.001	0.001	0.000	0.000	0.000
145	A	674	ASN	0	-0.016	0.004	46.341	-0.002	-0.002	0.000	0.000	0.000
146	A	675	LEU	0	-0.025	-0.014	48.654	0.001	0.001	0.000	0.000	0.000
147	A	676	ASP	-1	-0.912	-0.950	52.064	-0.045	-0.045	0.000	0.000	0.000
148	A	677	GLU	-1	-0.856	-0.941	55.368	-0.046	-0.046	0.000	0.000	0.000
149	A	678	GLY	0	-0.012	0.001	57.204	0.002	0.002	0.000	0.000	0.000
150	A	679	ASP	-1	-0.821	-0.897	51.901	-0.048	-0.048	0.000	0.000	0.000
151	A	680	ALA	0	-0.011	-0.016	49.551	-0.002	-0.002	0.000	0.000	0.000
152	A	681	LEU	0	-0.026	-0.001	42.592	0.002	0.002	0.000	0.000	0.000
153	A	682	VAL	0	-0.013	0.004	45.562	-0.002	-0.002	0.000	0.000	0.000
154	A	683	GLY	0	0.005	0.003	41.958	-0.001	-0.001	0.000	0.000	0.000
155	A	684	VAL	0	-0.010	-0.023	37.869	0.001	0.001	0.000	0.000	0.000
156	A	685	ALA	0	0.002	0.006	35.814	0.000	0.000	0.000	0.000	0.000
157	A	686	LEU	0	0.032	0.023	30.841	0.000	0.000	0.000	0.000	0.000
158	A	687	THR	0	-0.093	-0.061	33.939	0.006	0.006	0.000	0.000	0.000
159	A	688	ASP	-1	-0.801	-0.884	31.741	-0.059	-0.059	0.000	0.000	0.000
160	A	689	GLY	0	-0.002	0.004	33.621	-0.001	-0.001	0.000	0.000	0.000
161	A	690	ASP	-1	-0.898	-0.930	35.244	-0.024	-0.024	0.000	0.000	0.000
162	A	691	ARG	1	0.816	0.888	33.115	0.044	0.044	0.000	0.000	0.000
163	A	692	ASP	-1	-0.763	-0.859	37.747	-0.018	-0.018	0.000	0.000	0.000
164	A	693	VAL	0	-0.010	-0.004	39.931	-0.002	-0.002	0.000	0.000	0.000
165	A	694	LEU	0	-0.023	-0.022	42.115	0.004	0.004	0.000	0.000	0.000
166	A	695	LEU	0	-0.008	0.010	44.142	-0.004	-0.004	0.000	0.000	0.000
167	A	696	PHE	0	0.014	0.000	44.830	0.004	0.004	0.000	0.000	0.000
168	A	697	ALA	0	0.034	0.021	48.742	-0.003	-0.003	0.000	0.000	0.000
169	A	698	SER	0	0.069	0.010	51.907	0.001	0.001	0.000	0.000	0.000
170	A	699	ASN	0	0.028	0.020	53.820	0.002	0.002	0.000	0.000	0.000
171	A	700	GLY	0	0.026	0.021	52.455	0.002	0.002	0.000	0.000	0.000
172	A	701	LYS	1	0.774	0.882	52.632	0.018	0.018	0.000	0.000	0.000
173	A	702	THR	0	0.009	-0.006	48.149	-0.001	-0.001	0.000	0.000	0.000
174	A	703	VAL	0	-0.046	-0.009	48.574	0.002	0.002	0.000	0.000	0.000
175	A	704	ARG	1	0.840	0.912	41.094	0.010	0.010	0.000	0.000	0.000
176	A	705	PHE	0	-0.005	-0.012	45.584	0.002	0.002	0.000	0.000	0.000
177	A	706	GLY	0	0.076	0.047	42.733	-0.001	-0.001	0.000	0.000	0.000
178	A	707	GLU	-1	-0.688	-0.851	37.609	-0.058	-0.058	0.000	0.000	0.000
179	A	708	SER	0	0.042	0.018	41.886	-0.003	-0.003	0.000	0.000	0.000
180	A	709	THR	0	-0.083	-0.020	43.180	0.000	0.000	0.000	0.000	0.000
181	A	710	VAL	0	-0.036	-0.015	44.235	0.001	0.001	0.000	0.000	0.000
182	A	711	ARG	1	0.979	0.992	43.901	0.049	0.049	0.000	0.000	0.000
183	A	712	SER	0	0.045	0.019	40.646	0.000	0.000	0.000	0.000	0.000
184	A	713	MET	0	-0.071	-0.031	43.328	0.003	0.003	0.000	0.000	0.000
185	A	714	GLY	0	0.090	0.062	43.667	-0.003	-0.003	0.000	0.000	0.000
186	A	715	ARG	1	0.820	0.892	39.950	0.101	0.101	0.000	0.000	0.000
187	A	716	THR	0	-0.005	-0.010	44.126	0.001	0.001	0.000	0.000	0.000
188	A	717	ALA	0	-0.010	0.013	47.461	0.003	0.003	0.000	0.000	0.000
189	A	718	THR	0	0.075	0.042	48.330	-0.003	-0.003	0.000	0.000	0.000
190	A	719	GLY	0	0.006	0.010	48.819	-0.001	-0.001	0.000	0.000	0.000
191	A	720	VAL	0	-0.043	-0.025	48.889	0.002	0.002	0.000	0.000	0.000
192	A	721	ARG	1	1.000	0.988	50.806	0.031	0.031	0.000	0.000	0.000
193	A	722	GLY	0	0.055	0.036	49.816	0.000	0.000	0.000	0.000	0.000
194	A	723	ILE	0	-0.013	-0.014	50.488	0.003	0.003	0.000	0.000	0.000
195	A	724	ARG	1	0.907	0.965	52.830	0.023	0.023	0.000	0.000	0.000
196	A	725	LEU	0	0.016	0.014	53.335	0.002	0.002	0.000	0.000	0.000
197	A	726	ALA	0	-0.015	-0.003	57.056	0.001	0.001	0.000	0.000	0.000
198	A	727	LYS	1	0.957	0.957	59.945	0.021	0.021	0.000	0.000	0.000
199	A	728	GLY	0	0.043	0.014	60.878	0.001	0.001	0.000	0.000	0.000
200	A	729	GLU	-1	-0.871	-0.879	56.433	-0.024	-0.024	0.000	0.000	0.000
201	A	730	GLU	-1	-0.749	-0.840	52.943	-0.040	-0.040	0.000	0.000	0.000
202	A	731	VAL	0	-0.084	-0.049	47.790	0.003	0.003	0.000	0.000	0.000
203	A	732	VAL	0	0.023	0.019	47.969	-0.002	-0.002	0.000	0.000	0.000
204	A	733	SER	0	-0.033	-0.025	43.901	-0.001	-0.001	0.000	0.000	0.000
205	A	734	LEU	0	-0.020	0.001	40.530	0.002	0.002	0.000	0.000	0.000
206	A	735	ILE	0	-0.019	-0.002	39.279	-0.001	-0.001	0.000	0.000	0.000
207	A	736	VAL	0	0.030	0.008	35.527	0.000	0.000	0.000	0.000	0.000
208	A	737	SER	0	-0.012	-0.010	36.613	0.003	0.003	0.000	0.000	0.000
209	A	738	GLU	-1	-0.843	-0.931	35.172	-0.011	-0.011	0.000	0.000	0.000
210	A	739	ARG	1	0.836	0.907	36.998	0.025	0.025	0.000	0.000	0.000
211	A	740	ALA	0	-0.029	-0.006	39.960	0.004	0.004	0.000	0.000	0.000
212	A	776	ALA	0	0.045	0.020	35.814	0.001	0.001	0.000	0.000	0.000
213	A	777	TYR	0	0.009	-0.006	37.194	0.002	0.002	0.000	0.000	0.000
214	A	778	ILE	0	0.031	0.020	39.694	-0.003	-0.003	0.000	0.000	0.000
215	A	779	LEU	0	-0.004	0.010	41.483	0.004	0.004	0.000	0.000	0.000
216	A	780	THR	0	-0.033	-0.019	43.227	-0.003	-0.003	0.000	0.000	0.000
217	A	781	ALA	0	0.040	0.014	46.634	0.003	0.003	0.000	0.000	0.000
218	A	782	THR	0	-0.042	-0.020	48.444	-0.003	-0.003	0.000	0.000	0.000
219	A	783	GLU	-1	-0.783	-0.888	51.806	-0.023	-0.023	0.000	0.000	0.000
220	A	784	ASN	0	-0.009	0.004	53.418	-0.002	-0.002	0.000	0.000	0.000
221	A	785	GLY	0	0.034	0.015	51.538	0.002	0.002	0.000	0.000	0.000
222	A	786	TYR	0	-0.037	-0.029	51.483	0.003	0.003	0.000	0.000	0.000
223	A	787	GLY	0	0.055	0.012	48.545	-0.003	-0.003	0.000	0.000	0.000
224	A	788	LYS	1	0.724	0.871	47.619	0.009	0.009	0.000	0.000	0.000
225	A	789	ARG	1	0.836	0.916	39.650	-0.017	-0.017	0.000	0.000	0.000
226	A	790	THR	0	0.003	-0.010	44.313	0.001	0.001	0.000	0.000	0.000
227	A	791	PRO	0	0.019	0.011	42.225	-0.002	-0.002	0.000	0.000	0.000
228	A	792	LEU	0	0.046	0.019	37.984	-0.002	-0.002	0.000	0.000	0.000
229	A	793	ALA	0	0.020	0.002	41.874	-0.003	-0.003	0.000	0.000	0.000
230	A	794	GLU	-1	-0.841	-0.910	43.457	0.004	0.004	0.000	0.000	0.000
231	A	795	TYR	0	-0.020	-0.006	44.991	-0.001	-0.001	0.000	0.000	0.000
232	A	796	PRO	0	0.008	0.013	46.241	-0.001	-0.001	0.000	0.000	0.000
233	A	797	ARG	1	0.870	0.919	43.532	0.015	0.015	0.000	0.000	0.000
234	A	798	LYS	1	0.869	0.945	48.873	0.016	0.016	0.000	0.000	0.000
235	A	799	GLY	0	0.056	0.018	50.701	-0.002	-0.002	0.000	0.000	0.000
236	A	800	ARG	1	0.855	0.929	48.177	0.036	0.036	0.000	0.000	0.000
237	A	801	GLY	0	-0.003	0.000	51.167	0.000	0.000	0.000	0.000	0.000
238	A	802	THR	0	-0.031	0.012	53.771	0.002	0.002	0.000	0.000	0.000
239	A	803	GLN	0	0.083	0.024	54.924	-0.001	-0.001	0.000	0.000	0.000
240	A	804	GLY	0	0.051	0.019	53.567	0.000	0.000	0.000	0.000	0.000
241	A	805	VAL	0	-0.054	-0.027	51.897	0.001	0.001	0.000	0.000	0.000
242	A	806	ILE	0	0.011	0.000	53.766	-0.002	-0.002	0.000	0.000	0.000
243	A	807	GLY	0	0.010	-0.001	50.313	0.002	0.002	0.000	0.000	0.000
244	A	808	ILE	0	0.036	0.021	50.048	0.001	0.001	0.000	0.000	0.000
245	A	809	GLN	0	-0.033	-0.026	52.431	-0.001	-0.001	0.000	0.000	0.000
246	A	810	THR	0	-0.017	-0.001	56.134	0.000	0.000	0.000	0.000	0.000
247	A	811	THR	0	-0.019	-0.029	57.085	-0.001	-0.001	0.000	0.000	0.000
248	A	812	GLU	-1	-0.840	-0.922	59.704	-0.014	-0.014	0.000	0.000	0.000
249	A	813	ARG	1	0.793	0.894	55.223	0.004	0.004	0.000	0.000	0.000
250	A	814	ASN	0	-0.041	-0.027	55.047	0.001	0.001	0.000	0.000	0.000
251	A	815	GLY	0	0.089	0.059	55.928	-0.001	-0.001	0.000	0.000	0.000
252	A	816	LYS	1	0.830	0.890	54.914	0.023	0.023	0.000	0.000	0.000
253	A	817	LEU	0	-0.063	-0.034	48.532	0.001	0.001	0.000	0.000	0.000
254	A	818	VAL	0	0.005	0.008	47.399	-0.002	-0.002	0.000	0.000	0.000
255	A	819	ARG	1	0.847	0.894	39.396	0.045	0.045	0.000	0.000	0.000
256	A	820	ALA	0	-0.018	-0.010	44.710	0.004	0.004	0.000	0.000	0.000
257	A	821	VAL	0	0.012	-0.004	38.285	-0.004	-0.004	0.000	0.000	0.000
258	A	822	LEU	0	-0.022	-0.012	36.233	0.005	0.005	0.000	0.000	0.000
259	A	823	LEU	0	-0.031	-0.008	36.294	-0.003	-0.003	0.000	0.000	0.000
260	A	824	GLY	0	0.017	0.002	32.416	0.003	0.003	0.000	0.000	0.000
261	A	825	SER	0	-0.055	-0.042	30.429	-0.002	-0.002	0.000	0.000	0.000
262	A	826	THR	0	-0.022	-0.024	28.337	0.007	0.007	0.000	0.000	0.000
263	A	827	ASP	-1	-0.781	-0.835	31.503	-0.019	-0.019	0.000	0.000	0.000
264	A	828	GLU	-1	-0.860	-0.922	33.287	0.002	0.002	0.000	0.000	0.000
265	A	829	VAL	0	-0.033	-0.028	35.154	-0.005	-0.005	0.000	0.000	0.000
266	A	830	MET	0	-0.037	-0.019	35.770	0.004	0.004	0.000	0.000	0.000
267	A	831	LEU	0	-0.039	-0.005	40.572	-0.002	-0.002	0.000	0.000	0.000
268	A	832	ILE	0	0.026	0.008	41.588	0.001	0.001	0.000	0.000	0.000
269	A	833	SER	0	-0.010	-0.036	45.850	-0.001	-0.001	0.000	0.000	0.000
270	A	834	ASP	-1	-0.814	-0.905	49.252	-0.032	-0.032	0.000	0.000	0.000
271	A	835	GLY	0	0.005	0.008	51.691	-0.001	-0.001	0.000	0.000	0.000
272	A	836	GLY	0	0.024	0.024	48.238	0.000	0.000	0.000	0.000	0.000
273	A	837	THR	0	-0.075	-0.044	47.469	0.000	0.000	0.000	0.000	0.000
274	A	838	LEU	0	-0.019	-0.003	40.676	-0.001	-0.001	0.000	0.000	0.000
275	A	839	VAL	0	-0.022	-0.020	43.906	0.003	0.003	0.000	0.000	0.000
276	A	840	ARG	1	0.841	0.920	37.126	0.034	0.034	0.000	0.000	0.000
277	A	841	THR	0	-0.017	-0.031	39.550	0.005	0.005	0.000	0.000	0.000
278	A	842	ARG	1	0.982	1.009	32.520	-0.023	-0.023	0.000	0.000	0.000
279	A	843	GLY	0	0.040	0.007	36.822	0.001	0.001	0.000	0.000	0.000
280	A	844	SER	0	-0.064	-0.063	36.547	0.000	0.000	0.000	0.000	0.000
281	A	845	GLU	-1	-0.800	-0.851	38.517	0.031	0.031	0.000	0.000	0.000
282	A	846	ILE	0	-0.013	0.021	41.150	-0.001	-0.001	0.000	0.000	0.000
283	A	847	SER	0	0.051	0.024	43.838	0.003	0.003	0.000	0.000	0.000
284	A	848	ARG	1	0.898	0.962	42.309	-0.029	-0.029	0.000	0.000	0.000
285	A	849	VAL	0	0.012	0.002	46.570	0.001	0.001	0.000	0.000	0.000
286	A	850	GLY	0	0.093	0.065	48.624	-0.001	-0.001	0.000	0.000	0.000
287	A	851	ARG	1	0.875	0.922	49.400	0.001	0.001	0.000	0.000	0.000
288	A	852	ASN	0	-0.001	0.006	50.842	-0.003	-0.003	0.000	0.000	0.000
289	A	853	THR	0	0.001	-0.012	53.495	0.002	0.002	0.000	0.000	0.000
290	A	854	GLN	0	0.079	0.059	54.164	-0.002	-0.002	0.000	0.000	0.000
291	A	855	GLY	0	0.032	0.037	51.971	-0.001	-0.001	0.000	0.000	0.000
292	A	856	VAL	0	-0.016	-0.014	50.757	0.001	0.001	0.000	0.000	0.000
293	A	857	THR	0	-0.003	-0.003	51.280	-0.001	-0.001	0.000	0.000	0.000
294	A	858	LEU	0	-0.053	-0.029	44.572	0.003	0.003	0.000	0.000	0.000
295	A	859	ILE	0	0.024	0.021	47.974	0.000	0.000	0.000	0.000	0.000
296	A	860	ARG	1	0.915	0.950	49.983	0.001	0.001	0.000	0.000	0.000
297	A	861	LEU	0	-0.001	0.029	51.781	0.000	0.000	0.000	0.000	0.000
298	A	862	SER	0	-0.007	-0.023	54.724	0.002	0.002	0.000	0.000	0.000
299	A	863	LYS	1	0.942	0.940	57.669	0.013	0.013	0.000	0.000	0.000
300	A	864	GLY	0	0.037	0.033	59.985	-0.001	-0.001	0.000	0.000	0.000
301	A	865	GLU	-1	-0.769	-0.787	52.475	-0.023	-0.023	0.000	0.000	0.000
302	A	866	LYS	1	0.822	0.881	54.136	0.029	0.029	0.000	0.000	0.000
303	A	867	LEU	0	-0.047	-0.030	46.895	-0.002	-0.002	0.000	0.000	0.000
304	A	868	GLN	0	-0.018	-0.012	48.430	-0.002	-0.002	0.000	0.000	0.000
305	A	869	ALA	0	0.010	0.010	43.561	-0.003	-0.003	0.000	0.000	0.000
306	A	870	VAL	0	-0.006	-0.012	42.476	0.004	0.004	0.000	0.000	0.000
307	A	871	GLU	-1	-0.825	-0.891	37.958	-0.054	-0.054	0.000	0.000	0.000
308	A	872	ARG	1	0.819	0.864	30.938	0.043	0.043	0.000	0.000	0.000
309	A	873	LEU	0	0.013	0.007	30.184	-0.006	-0.006	0.000	0.000	0.000
310	A	874	ASP	-1	-0.789	-0.858	27.195	-0.005	-0.005	0.000	0.000	0.000
311	A	875	ALA	0	0.033	0.014	27.068	-0.012	-0.012	0.000	0.000	0.000
312	A	876	SER	0	-0.091	-0.059	25.434	0.002	0.002	0.000	0.000	0.000
313	A	877	LEU	0	0.011	0.015	20.496	-0.006	-0.006	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:530:MET)