FMO DATABASE

FMODB ID: 6Y33Z

Calculation Name: 3CEG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CEG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NR09

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	OptH
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	298
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4393251.309239
FMO2-HF: Nuclear repulsion	4273202.903167
FMO2-HF: Total energy	-120048.406072
FMO2-MP2: Total energy	-120395.522346

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:4493:LEU)

Summations of interaction energy for fragment #1(A:4493: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.
-1.752	-0.046000000000004	-0.02	-0.767	-0.919	0.003

Interaction energy analysis for fragmet #1(A:4493:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.000

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	4495	SER	0	0.065	0.033	3.833	-1.764	-0.058	-0.020	-0.767	-0.919	0.003
4	A	4496	LEU	0	0.053	0.002	6.040	0.484	0.484	0.000	0.000	0.000	0.000
5	A	4497	GLU	-1	-0.912	-0.946	9.008	0.011	0.011	0.000	0.000	0.000	0.000
6	A	4498	GLU	-1	-0.802	-0.897	6.583	-0.483	-0.483	0.000	0.000	0.000	0.000
7	A	4499	LYS	1	0.804	0.910	7.491	-1.438	-1.438	0.000	0.000	0.000	0.000
8	A	4500	TYR	0	-0.015	-0.033	9.207	0.017	0.017	0.000	0.000	0.000	0.000
9	A	4501	VAL	0	0.049	0.016	12.713	0.014	0.014	0.000	0.000	0.000	0.000
10	A	4502	ALA	0	-0.041	-0.019	10.609	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	4503	VAL	0	-0.062	-0.032	12.269	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	4504	MET	0	-0.012	0.004	14.624	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	4505	LYS	1	1.002	1.000	15.859	-0.324	-0.324	0.000	0.000	0.000	0.000
14	A	4506	LYS	1	0.902	0.955	14.651	-0.660	-0.660	0.000	0.000	0.000	0.000
15	A	4507	LEU	0	0.008	0.018	19.301	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	4508	GLN	0	-0.013	-0.014	20.749	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	4509	PHE	0	0.014	0.011	23.467	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	4510	ASP	-1	-0.856	-0.917	25.895	0.192	0.192	0.000	0.000	0.000	0.000
19	A	4511	THR	0	-0.057	-0.020	28.369	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	4512	PHE	0	0.021	-0.023	31.203	0.008	0.008	0.000	0.000	0.000	0.000
21	A	4513	GLU	-1	-0.833	-0.895	33.745	0.082	0.082	0.000	0.000	0.000	0.000
22	A	4514	MET	0	-0.108	-0.058	34.317	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	4515	VAL	0	-0.063	-0.036	38.835	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	4516	SER	0	0.049	0.016	41.917	0.002	0.002	0.000	0.000	0.000	0.000
25	A	4517	GLU	-1	-0.917	-0.963	44.532	0.052	0.052	0.000	0.000	0.000	0.000
26	A	4518	ASP	-1	-0.947	-0.969	47.715	0.050	0.050	0.000	0.000	0.000	0.000
27	A	4519	GLU	-1	-0.934	-0.952	51.024	0.048	0.048	0.000	0.000	0.000	0.000
28	A	4520	ASP	-1	-0.989	-1.009	53.725	0.039	0.039	0.000	0.000	0.000	0.000
29	A	4521	GLY	0	0.010	0.002	51.710	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	4522	LYS	1	0.836	0.937	51.176	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	4523	LEU	0	0.047	0.028	45.500	0.002	0.002	0.000	0.000	0.000	0.000
32	A	4524	GLY	0	-0.023	-0.018	47.150	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	4525	PHE	0	-0.004	-0.029	41.920	0.002	0.002	0.000	0.000	0.000	0.000
34	A	4526	LYS	1	0.908	0.972	39.789	-0.071	-0.071	0.000	0.000	0.000	0.000
35	A	4527	VAL	0	-0.021	-0.002	36.182	0.002	0.002	0.000	0.000	0.000	0.000
36	A	4528	ASN	0	-0.015	-0.015	39.251	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	4529	TYR	0	-0.042	-0.084	39.142	0.002	0.002	0.000	0.000	0.000	0.000
38	A	4530	HIS	0	0.003	0.005	41.062	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	4531	TYR	0	-0.004	-0.001	41.069	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	4532	MET	0	0.037	0.038	44.961	0.000	0.000	0.000	0.000	0.000	0.000
41	A	4533	SER	0	-0.016	-0.011	46.271	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	4534	GLN	0	0.057	0.027	47.297	0.001	0.001	0.000	0.000	0.000	0.000
43	A	4535	VAL	0	0.021	0.014	44.314	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	4536	LYS	1	0.862	0.933	47.744	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	4537	ASN	0	-0.071	-0.041	50.701	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	4538	ALA	0	0.005	0.014	49.658	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	4539	ASN	0	-0.089	-0.049	51.773	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	4540	ASP	-1	-0.835	-0.914	48.735	0.045	0.045	0.000	0.000	0.000	0.000
49	A	4541	ALA	0	0.025	0.012	52.082	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	4542	ASN	0	-0.045	-0.010	49.855	0.002	0.002	0.000	0.000	0.000	0.000
51	A	4543	SER	0	-0.004	0.004	49.700	0.000	0.000	0.000	0.000	0.000	0.000
52	A	4544	ALA	0	0.093	0.026	47.927	0.002	0.002	0.000	0.000	0.000	0.000
53	A	4545	ALA	0	-0.069	-0.043	46.519	0.002	0.002	0.000	0.000	0.000	0.000
54	A	4546	ARG	1	0.848	0.918	45.199	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	4547	ALA	0	0.045	0.032	43.610	0.002	0.002	0.000	0.000	0.000	0.000
56	A	4548	ARG	1	0.937	0.962	41.867	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	4549	ARG	1	0.818	0.903	39.495	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	4550	LEU	0	0.034	0.011	39.406	0.002	0.002	0.000	0.000	0.000	0.000
59	A	4551	ALA	0	0.030	0.017	37.385	0.005	0.005	0.000	0.000	0.000	0.000
60	A	4552	GLN	0	-0.046	-0.021	35.069	0.008	0.008	0.000	0.000	0.000	0.000
61	A	4553	GLU	-1	-0.754	-0.850	34.878	0.056	0.056	0.000	0.000	0.000	0.000
62	A	4554	ALA	0	0.040	0.007	33.211	0.004	0.004	0.000	0.000	0.000	0.000
63	A	4555	VAL	0	0.007	0.021	31.168	0.009	0.009	0.000	0.000	0.000	0.000
64	A	4556	THR	0	0.008	0.031	29.818	0.007	0.007	0.000	0.000	0.000	0.000
65	A	4557	LEU	0	-0.025	-0.021	28.750	0.005	0.005	0.000	0.000	0.000	0.000
66	A	4558	SER	0	-0.066	-0.045	27.345	0.011	0.011	0.000	0.000	0.000	0.000
67	A	4559	THR	0	-0.047	-0.028	24.542	0.015	0.015	0.000	0.000	0.000	0.000
68	A	4560	SER	0	-0.047	-0.028	23.985	0.003	0.003	0.000	0.000	0.000	0.000
69	A	4561	LEU	0	-0.033	-0.002	24.546	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	4562	PRO	0	0.007	0.009	23.219	0.012	0.012	0.000	0.000	0.000	0.000
71	A	4563	LEU	0	-0.026	-0.006	16.881	0.015	0.015	0.000	0.000	0.000	0.000
72	A	4564	SER	0	-0.028	-0.025	17.242	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	4565	SER	0	0.033	0.002	14.782	0.033	0.033	0.000	0.000	0.000	0.000
74	A	4566	SER	0	0.007	0.013	16.890	0.007	0.007	0.000	0.000	0.000	0.000
75	A	4567	SER	0	0.001	-0.005	20.007	0.004	0.004	0.000	0.000	0.000	0.000
76	A	4568	SER	0	0.017	0.014	20.170	0.011	0.011	0.000	0.000	0.000	0.000
77	A	4569	VAL	0	-0.002	0.001	22.639	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	4570	PHE	0	-0.022	0.004	20.628	0.018	0.018	0.000	0.000	0.000	0.000
79	A	4571	VAL	0	0.007	-0.021	26.057	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	4572	ARG	1	0.807	0.898	24.918	-0.153	-0.153	0.000	0.000	0.000	0.000
81	A	4573	CYS	0	-0.005	0.000	31.173	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	4574	ASP	-1	-0.732	-0.884	34.148	0.087	0.087	0.000	0.000	0.000	0.000
83	A	4575	GLU	-1	-0.945	-0.975	35.100	0.108	0.108	0.000	0.000	0.000	0.000
84	A	4576	GLU	-1	-0.958	-0.968	36.954	0.073	0.073	0.000	0.000	0.000	0.000
85	A	4577	ARG	1	0.857	0.932	40.303	-0.062	-0.062	0.000	0.000	0.000	0.000
86	A	4578	LEU	0	0.021	-0.005	38.062	0.002	0.002	0.000	0.000	0.000	0.000
87	A	4579	ASP	-1	-0.879	-0.932	39.310	0.056	0.056	0.000	0.000	0.000	0.000
88	A	4580	ILE	0	0.007	0.008	38.755	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	4581	MET	0	-0.022	-0.013	34.557	0.006	0.006	0.000	0.000	0.000	0.000
90	A	4582	LYS	1	0.887	0.937	33.056	-0.080	-0.080	0.000	0.000	0.000	0.000
91	A	4583	VAL	0	-0.043	-0.024	30.682	0.007	0.007	0.000	0.000	0.000	0.000
92	A	4584	LEU	0	0.008	0.002	25.600	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	4585	ILE	0	-0.006	0.002	26.841	0.007	0.007	0.000	0.000	0.000	0.000
94	A	4586	THR	0	0.036	0.009	22.174	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	4587	GLY	0	-0.008	0.003	25.306	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	4588	PRO	0	0.016	0.013	23.816	0.001	0.001	0.000	0.000	0.000	0.000
97	A	4589	ALA	0	0.037	0.009	20.936	0.000	0.000	0.000	0.000	0.000	0.000
98	A	4590	ASP	-1	-0.917	-0.954	23.090	-0.079	-0.079	0.000	0.000	0.000	0.000
99	A	4591	THR	0	-0.016	-0.008	25.503	0.005	0.005	0.000	0.000	0.000	0.000
100	A	4592	PRO	0	-0.072	-0.028	27.922	0.001	0.001	0.000	0.000	0.000	0.000
101	A	4593	TYR	0	0.007	-0.026	28.985	0.004	0.004	0.000	0.000	0.000	0.000
102	A	4594	ALA	0	-0.013	0.019	23.800	0.010	0.010	0.000	0.000	0.000	0.000
103	A	4595	ASN	0	-0.027	-0.049	20.227	0.017	0.017	0.000	0.000	0.000	0.000
104	A	4596	GLY	0	0.006	0.012	23.555	0.011	0.011	0.000	0.000	0.000	0.000
105	A	4597	CYS	0	-0.083	-0.033	25.153	0.009	0.009	0.000	0.000	0.000	0.000
106	A	4598	PHE	0	0.006	-0.008	27.562	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	4599	GLU	-1	-0.882	-0.954	30.586	0.081	0.081	0.000	0.000	0.000	0.000
108	A	4600	PHE	0	-0.020	-0.014	31.604	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	4601	ASP	-1	-0.718	-0.838	34.922	0.071	0.071	0.000	0.000	0.000	0.000
110	A	4602	VAL	0	-0.021	-0.022	35.637	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	4603	TYR	0	0.030	0.062	38.676	0.001	0.001	0.000	0.000	0.000	0.000
112	A	4604	PHE	0	-0.007	-0.006	37.063	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	4605	PRO	0	0.058	0.045	42.935	0.001	0.001	0.000	0.000	0.000	0.000
114	A	4606	GLN	0	0.021	-0.015	46.696	0.000	0.000	0.000	0.000	0.000	0.000
115	A	4607	ASP	-1	-0.866	-0.913	49.257	0.030	0.030	0.000	0.000	0.000	0.000
116	A	4608	TYR	0	-0.067	-0.048	39.729	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	4609	PRO	0	-0.037	-0.034	43.594	0.001	0.001	0.000	0.000	0.000	0.000
118	A	4610	SER	0	-0.010	-0.011	45.431	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	4611	SER	0	-0.032	-0.021	47.761	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	4612	PRO	0	-0.023	-0.015	43.389	0.002	0.002	0.000	0.000	0.000	0.000
121	A	4613	PRO	0	-0.017	-0.004	39.395	0.000	0.000	0.000	0.000	0.000	0.000
122	A	4614	LEU	0	-0.053	-0.016	42.052	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	4615	VAL	0	-0.001	-0.015	36.826	0.004	0.004	0.000	0.000	0.000	0.000
124	A	4616	ASN	0	-0.056	-0.027	39.216	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	4617	LEU	0	-0.036	-0.017	34.747	0.004	0.004	0.000	0.000	0.000	0.000
126	A	4618	GLU	-1	-0.795	-0.911	36.088	0.046	0.046	0.000	0.000	0.000	0.000
127	A	4619	THR	0	-0.042	0.001	32.736	0.000	0.000	0.000	0.000	0.000	0.000
128	A	4620	THR	0	0.058	0.024	35.806	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	4621	GLY	0	0.013	0.000	38.023	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	4622	GLY	0	-0.005	0.015	39.215	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	4623	HIS	0	0.026	0.010	41.911	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	4624	SER	0	-0.090	-0.061	41.522	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	4625	VAL	0	-0.033	-0.016	37.397	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	4626	ARG	1	0.788	0.898	40.747	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	4627	PHE	0	0.018	-0.003	33.702	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	4628	ASN	0	0.073	0.035	35.815	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	4629	PRO	0	0.003	0.030	38.671	0.003	0.003	0.000	0.000	0.000	0.000
138	A	4630	ASN	0	0.024	-0.006	38.912	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	4631	LEU	0	0.010	0.018	35.339	0.003	0.003	0.000	0.000	0.000	0.000
140	A	4632	TYR	0	-0.039	-0.023	40.144	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	4633	ASN	0	-0.010	-0.010	42.179	0.001	0.001	0.000	0.000	0.000	0.000
142	A	4634	ASP	-1	-0.878	-0.951	43.286	0.026	0.026	0.000	0.000	0.000	0.000
143	A	4635	GLY	0	0.062	0.039	40.819	0.002	0.002	0.000	0.000	0.000	0.000
144	A	4636	LYS	1	0.930	0.983	40.855	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	4637	VAL	0	0.053	0.028	37.557	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	4638	CYS	0	-0.075	-0.019	40.533	0.000	0.000	0.000	0.000	0.000	0.000
147	A	4639	LEU	0	0.061	0.027	36.669	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	4640	SER	0	-0.038	-0.013	41.001	0.001	0.001	0.000	0.000	0.000	0.000
149	A	4641	ILE	0	0.045	0.029	37.715	0.001	0.001	0.000	0.000	0.000	0.000
150	A	4642	LEU	0	0.012	-0.002	39.226	0.002	0.002	0.000	0.000	0.000	0.000
151	A	4643	ASN	0	-0.023	-0.014	42.594	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	4644	THR	0	-0.023	-0.020	43.017	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	4645	TRP	0	0.028	0.006	43.057	0.000	0.000	0.000	0.000	0.000	0.000
154	A	4646	HIS	0	-0.035	-0.014	45.596	0.001	0.001	0.000	0.000	0.000	0.000
155	A	4647	GLY	0	0.070	0.023	45.286	0.000	0.000	0.000	0.000	0.000	0.000
156	A	4648	ARG	1	0.828	0.915	42.975	0.003	0.003	0.000	0.000	0.000	0.000
157	A	4649	PRO	0	0.014	-0.010	46.732	0.002	0.002	0.000	0.000	0.000	0.000
158	A	4650	GLU	-1	-0.872	-0.945	44.027	0.004	0.004	0.000	0.000	0.000	0.000
159	A	4651	GLU	-1	-0.863	-0.914	42.112	0.002	0.002	0.000	0.000	0.000	0.000
160	A	4652	LYS	1	0.846	0.939	42.822	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	4653	TRP	0	-0.034	-0.030	39.628	0.001	0.001	0.000	0.000	0.000	0.000
162	A	4654	ASN	0	0.034	0.015	43.314	0.000	0.000	0.000	0.000	0.000	0.000
163	A	4655	PRO	0	0.006	0.003	43.442	0.002	0.002	0.000	0.000	0.000	0.000
164	A	4656	GLN	0	-0.053	-0.016	44.309	0.003	0.003	0.000	0.000	0.000	0.000
165	A	4657	THR	0	-0.011	-0.019	40.643	0.001	0.001	0.000	0.000	0.000	0.000
166	A	4658	SER	0	-0.007	0.026	39.193	0.000	0.000	0.000	0.000	0.000	0.000
167	A	4659	SER	0	0.013	0.006	35.213	0.004	0.004	0.000	0.000	0.000	0.000
168	A	4660	PHE	0	0.083	0.014	33.579	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	4661	LEU	0	0.040	0.027	28.267	0.000	0.000	0.000	0.000	0.000	0.000
170	A	4662	GLN	0	0.013	-0.007	31.908	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	4663	VAL	0	0.001	0.012	34.144	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	4664	LEU	0	0.000	0.000	30.221	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	4665	VAL	0	0.033	0.011	28.738	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	4666	SER	0	-0.006	-0.007	30.803	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	4667	VAL	0	-0.019	0.009	31.924	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	4668	GLN	0	-0.028	-0.024	25.119	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	4669	SER	0	-0.023	-0.022	29.803	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	4670	LEU	0	-0.029	-0.013	31.300	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	4671	ILE	0	-0.015	0.005	33.773	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	4672	LEU	0	-0.050	-0.016	29.145	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	4673	VAL	0	0.035	0.022	29.760	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	4674	ALA	0	0.073	0.011	29.596	0.002	0.002	0.000	0.000	0.000	0.000
183	A	4675	GLU	-1	-0.924	-0.970	31.419	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	4676	PRO	0	0.026	0.014	33.717	0.001	0.001	0.000	0.000	0.000	0.000
185	A	4677	TYR	0	-0.003	-0.008	36.419	0.002	0.002	0.000	0.000	0.000	0.000
186	A	4678	PHE	0	-0.058	-0.044	38.137	0.001	0.001	0.000	0.000	0.000	0.000
187	A	4679	ASN	0	-0.010	0.010	36.801	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	4680	GLU	-1	-0.947	-0.964	40.455	0.005	0.005	0.000	0.000	0.000	0.000
189	A	4681	PRO	0	0.014	0.005	44.062	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	4682	GLY	0	-0.002	-0.004	46.349	0.000	0.000	0.000	0.000	0.000	0.000
191	A	4683	TYR	0	0.007	-0.006	44.207	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	4684	GLU	-1	-0.825	-0.886	40.632	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	4685	ARG	1	0.868	0.926	43.930	0.008	0.008	0.000	0.000	0.000	0.000
194	A	4686	SER	0	0.007	0.010	44.694	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	4687	ARG	1	0.893	0.947	36.097	0.023	0.023	0.000	0.000	0.000	0.000
196	A	4688	GLY	0	0.028	0.021	41.240	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	4689	THR	0	-0.037	-0.021	42.136	0.000	0.000	0.000	0.000	0.000	0.000
198	A	4690	PRO	0	0.025	-0.005	43.793	0.000	0.000	0.000	0.000	0.000	0.000
199	A	4691	SER	0	0.010	0.009	44.456	0.001	0.001	0.000	0.000	0.000	0.000
200	A	4692	GLY	0	0.050	0.020	43.783	0.001	0.001	0.000	0.000	0.000	0.000
201	A	4693	THR	0	-0.013	-0.011	38.726	0.000	0.000	0.000	0.000	0.000	0.000
202	A	4694	GLN	0	-0.054	-0.029	40.021	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	4695	SER	0	0.005	0.001	41.923	0.002	0.002	0.000	0.000	0.000	0.000
204	A	4696	SER	0	0.007	0.007	37.135	0.003	0.003	0.000	0.000	0.000	0.000
205	A	4697	ARG	1	0.975	0.999	36.616	0.029	0.029	0.000	0.000	0.000	0.000
206	A	4698	GLU	-1	-0.931	-0.974	37.808	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	4699	TYR	0	-0.016	-0.006	37.678	0.003	0.003	0.000	0.000	0.000	0.000
208	A	4700	ASP	-1	-0.812	-0.927	34.139	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	4701	GLY	0	-0.056	-0.025	34.833	0.002	0.002	0.000	0.000	0.000	0.000
210	A	4702	ASN	0	-0.021	-0.013	36.183	0.003	0.003	0.000	0.000	0.000	0.000
211	A	4703	ILE	0	0.017	0.014	33.208	0.004	0.004	0.000	0.000	0.000	0.000
212	A	4704	ARG	1	0.883	0.941	30.015	0.031	0.031	0.000	0.000	0.000	0.000
213	A	4705	GLN	0	-0.059	-0.032	32.009	0.006	0.006	0.000	0.000	0.000	0.000
214	A	4706	ALA	0	0.010	0.010	33.948	0.004	0.004	0.000	0.000	0.000	0.000
215	A	4707	THR	0	0.018	-0.007	28.755	0.008	0.008	0.000	0.000	0.000	0.000
216	A	4708	VAL	0	0.031	0.008	28.368	0.006	0.006	0.000	0.000	0.000	0.000
217	A	4709	LYS	1	0.815	0.914	30.242	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	4710	TRP	0	0.043	0.007	32.847	0.006	0.006	0.000	0.000	0.000	0.000
219	A	4711	ALA	0	0.028	0.041	29.823	0.005	0.005	0.000	0.000	0.000	0.000
220	A	4712	MET	0	-0.032	-0.001	24.790	0.006	0.006	0.000	0.000	0.000	0.000
221	A	4713	LEU	0	-0.049	-0.014	28.234	0.007	0.007	0.000	0.000	0.000	0.000
222	A	4714	GLU	-1	-0.845	-0.944	30.260	0.054	0.054	0.000	0.000	0.000	0.000
223	A	4715	GLN	0	-0.019	0.009	28.731	0.007	0.007	0.000	0.000	0.000	0.000
224	A	4716	ILE	0	-0.037	-0.016	25.059	0.009	0.009	0.000	0.000	0.000	0.000
225	A	4717	ARG	1	0.810	0.911	28.595	-0.047	-0.047	0.000	0.000	0.000	0.000
226	A	4718	ASN	0	-0.078	-0.043	31.971	0.004	0.004	0.000	0.000	0.000	0.000
227	A	4719	PRO	0	0.019	0.045	29.142	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	4720	SER	0	0.075	0.032	31.253	0.001	0.001	0.000	0.000	0.000	0.000
229	A	4721	PRO	0	0.004	-0.022	30.884	0.010	0.010	0.000	0.000	0.000	0.000
230	A	4722	CYS	0	-0.036	0.017	30.946	0.006	0.006	0.000	0.000	0.000	0.000
231	A	4723	PHE	0	0.030	0.005	27.105	0.011	0.011	0.000	0.000	0.000	0.000
232	A	4724	LYS	1	0.977	1.006	26.495	-0.133	-0.133	0.000	0.000	0.000	0.000
233	A	4725	GLU	-1	-0.840	-0.937	21.568	0.287	0.287	0.000	0.000	0.000	0.000
234	A	4726	VAL	0	0.019	0.011	22.112	0.020	0.020	0.000	0.000	0.000	0.000
235	A	4727	ILE	0	0.029	0.002	21.939	0.007	0.007	0.000	0.000	0.000	0.000
236	A	4728	HIS	0	-0.067	-0.033	21.706	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	4729	LYS	1	0.863	0.936	17.552	-0.374	-0.374	0.000	0.000	0.000	0.000
238	A	4730	HIS	0	0.025	0.034	18.000	0.032	0.032	0.000	0.000	0.000	0.000
239	A	4731	PHE	0	0.051	0.004	19.085	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	4732	TYR	0	0.009	0.001	14.747	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	4733	LEU	0	-0.069	-0.043	12.693	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	4734	LYS	1	0.884	0.973	14.653	-0.075	-0.075	0.000	0.000	0.000	0.000
243	A	4735	ARG	1	0.921	0.983	14.663	-0.205	-0.205	0.000	0.000	0.000	0.000
244	A	4736	VAL	0	-0.023	-0.020	15.167	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	4737	GLU	-1	-0.822	-0.914	16.195	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	4738	ILE	0	0.043	0.022	17.904	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	4739	MET	0	-0.066	-0.019	20.946	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	4740	ALA	0	0.013	0.006	19.798	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	4741	GLN	0	0.074	0.038	21.755	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	4742	CYS	0	-0.048	-0.030	23.504	0.002	0.002	0.000	0.000	0.000	0.000
251	A	4743	GLU	-1	-0.950	-0.981	24.929	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	4744	GLU	-1	-0.960	-0.956	23.330	-0.073	-0.073	0.000	0.000	0.000	0.000
253	A	4745	TRP	0	0.004	-0.015	26.626	0.005	0.005	0.000	0.000	0.000	0.000
254	A	4746	ILE	0	-0.039	-0.023	29.348	0.002	0.002	0.000	0.000	0.000	0.000
255	A	4747	ALA	0	-0.053	-0.033	29.151	0.001	0.001	0.000	0.000	0.000	0.000
256	A	4748	ASP	-1	-0.842	-0.914	30.400	-0.040	-0.040	0.000	0.000	0.000	0.000
257	A	4749	ILE	0	-0.013	-0.014	32.152	0.002	0.002	0.000	0.000	0.000	0.000
258	A	4750	GLN	0	-0.027	-0.034	34.123	0.006	0.006	0.000	0.000	0.000	0.000
259	A	4751	GLN	0	-0.034	0.009	33.542	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	4752	TYR	0	0.016	0.010	35.510	0.001	0.001	0.000	0.000	0.000	0.000
261	A	4753	SER	0	-0.055	-0.009	40.171	0.002	0.002	0.000	0.000	0.000	0.000
262	A	4754	SER	0	0.035	0.031	42.602	0.000	0.000	0.000	0.000	0.000	0.000
263	A	4755	ASP	-1	-0.755	-0.859	44.233	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	4756	LYS	1	0.896	0.928	43.154	0.018	0.018	0.000	0.000	0.000	0.000
265	A	4757	ARG	1	0.829	0.874	48.101	0.015	0.015	0.000	0.000	0.000	0.000
266	A	4758	VAL	0	0.030	0.029	47.499	0.001	0.001	0.000	0.000	0.000	0.000
267	A	4759	GLY	0	0.062	0.046	44.328	0.001	0.001	0.000	0.000	0.000	0.000
268	A	4760	ARG	1	0.883	0.913	44.220	0.006	0.006	0.000	0.000	0.000	0.000
269	A	4761	THR	0	0.024	0.004	44.091	0.001	0.001	0.000	0.000	0.000	0.000
270	A	4762	MET	0	0.058	0.048	37.353	0.002	0.002	0.000	0.000	0.000	0.000
271	A	4763	SER	0	-0.005	-0.009	39.443	0.000	0.000	0.000	0.000	0.000	0.000
272	A	4764	HIS	0	-0.018	-0.003	40.816	0.000	0.000	0.000	0.000	0.000	0.000
273	A	4765	HIS	0	0.020	0.011	37.463	0.003	0.003	0.000	0.000	0.000	0.000
274	A	4766	ALA	0	0.042	0.021	35.797	0.002	0.002	0.000	0.000	0.000	0.000
275	A	4767	ALA	0	-0.027	-0.011	35.971	0.001	0.001	0.000	0.000	0.000	0.000
276	A	4768	ALA	0	-0.038	-0.028	37.538	0.002	0.002	0.000	0.000	0.000	0.000
277	A	4769	LEU	0	0.064	0.038	30.337	0.004	0.004	0.000	0.000	0.000	0.000
278	A	4770	LYS	1	0.937	0.986	32.732	0.016	0.016	0.000	0.000	0.000	0.000
279	A	4771	ARG	1	0.911	0.973	33.198	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	4772	HIS	0	-0.002	0.000	32.581	0.005	0.005	0.000	0.000	0.000	0.000
281	A	4773	THR	0	0.044	-0.005	27.604	0.005	0.005	0.000	0.000	0.000	0.000
282	A	4774	ALA	0	-0.022	-0.008	28.748	0.003	0.003	0.000	0.000	0.000	0.000
283	A	4775	GLN	0	-0.022	-0.017	30.562	0.006	0.006	0.000	0.000	0.000	0.000
284	A	4776	LEU	0	0.038	0.028	25.487	0.006	0.006	0.000	0.000	0.000	0.000
285	A	4777	ARG	1	0.982	0.976	23.037	0.001	0.001	0.000	0.000	0.000	0.000
286	A	4778	GLU	-1	-0.944	-0.963	25.809	0.063	0.063	0.000	0.000	0.000	0.000
287	A	4779	GLU	-1	-0.808	-0.924	27.493	0.079	0.079	0.000	0.000	0.000	0.000
288	A	4780	LEU	0	-0.081	-0.039	21.783	0.012	0.012	0.000	0.000	0.000	0.000
289	A	4781	LEU	0	-0.066	-0.036	22.024	0.012	0.012	0.000	0.000	0.000	0.000
290	A	4782	LYS	1	0.871	0.953	23.662	-0.062	-0.062	0.000	0.000	0.000	0.000
291	A	4783	LEU	0	-0.030	-0.009	21.610	0.009	0.009	0.000	0.000	0.000	0.000
292	A	4784	PRO	0	0.011	0.023	22.186	0.009	0.009	0.000	0.000	0.000	0.000
293	A	4785	CYS	0	0.006	-0.003	17.402	0.014	0.014	0.000	0.000	0.000	0.000
294	A	4786	PRO	0	-0.024	-0.003	17.403	0.000	0.000	0.000	0.000	0.000	0.000
295	A	4787	GLU	-1	-0.830	-0.917	17.716	0.341	0.341	0.000	0.000	0.000	0.000
296	A	4788	GLY	0	-0.073	-0.042	17.422	0.043	0.043	0.000	0.000	0.000	0.000
297	A	4789	LEU	0	-0.073	-0.038	12.671	0.043	0.043	0.000	0.000	0.000	0.000
298	A	4790	ASP	-1	-0.850	-0.912	9.031	1.918	1.918	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4493:LEU)