FMO DATABASE

FMODB ID: ZV22N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4396783.262802
FMO2-HF: Nuclear repulsion	4276733.766909
FMO2-HF: Total energy	-120049.495893
FMO2-MP2: Total energy	-120396.628889

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.
-1.682	0.013999999999996	-0.019	-0.733	-0.944	0.002

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 : -0.010

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	0.028	-0.002	3.833	-1.640	0.056	-0.019	-0.733	-0.944	0.002
4	A	4496	LEU	0	0.057	0.003	6.074	0.461	0.461	0.000	0.000	0.000	0.000
5	A	4497	GLU	-1	-0.884	-0.933	8.883	0.032	0.032	0.000	0.000	0.000	0.000
6	A	4498	GLU	-1	-0.765	-0.856	6.539	-0.709	-0.709	0.000	0.000	0.000	0.000
7	A	4499	LYS	1	0.805	0.892	7.343	-1.380	-1.380	0.000	0.000	0.000	0.000
8	A	4500	TYR	0	-0.020	-0.025	9.159	0.029	0.029	0.000	0.000	0.000	0.000
9	A	4501	VAL	0	0.043	0.012	12.649	0.018	0.018	0.000	0.000	0.000	0.000
10	A	4502	ALA	0	-0.030	-0.014	10.613	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	4503	VAL	0	-0.059	-0.034	12.221	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	4504	MET	0	0.008	0.011	14.564	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	4505	LYS	1	0.977	0.990	16.300	-0.278	-0.278	0.000	0.000	0.000	0.000
14	A	4506	LYS	1	0.880	0.949	14.394	-0.647	-0.647	0.000	0.000	0.000	0.000
15	A	4507	LEU	0	-0.003	0.011	19.301	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	4508	GLN	0	-0.017	-0.006	20.847	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	4509	PHE	0	0.015	0.010	23.467	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	4510	ASP	-1	-0.864	-0.917	25.895	0.181	0.181	0.000	0.000	0.000	0.000
19	A	4511	THR	0	-0.037	-0.014	28.369	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	4512	PHE	0	0.007	-0.027	31.203	0.008	0.008	0.000	0.000	0.000	0.000
21	A	4513	GLU	-1	-0.725	-0.837	33.745	0.074	0.074	0.000	0.000	0.000	0.000
22	A	4514	MET	0	-0.103	-0.055	34.303	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	4515	VAL	0	-0.058	-0.035	38.781	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	4516	SER	0	0.034	-0.002	41.917	0.003	0.003	0.000	0.000	0.000	0.000
25	A	4517	GLU	-1	-0.900	-0.940	44.532	0.051	0.051	0.000	0.000	0.000	0.000
26	A	4518	ASP	-1	-0.951	-0.973	47.715	0.048	0.048	0.000	0.000	0.000	0.000
27	A	4519	GLU	-1	-0.916	-0.952	51.024	0.046	0.046	0.000	0.000	0.000	0.000
28	A	4520	ASP	-1	-0.991	-1.005	53.725	0.037	0.037	0.000	0.000	0.000	0.000
29	A	4521	GLY	0	0.001	-0.005	51.699	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	4522	LYS	1	0.852	0.937	51.176	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	4523	LEU	0	0.047	0.034	45.375	0.001	0.001	0.000	0.000	0.000	0.000
32	A	4524	GLY	0	-0.018	-0.016	47.151	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	4525	PHE	0	-0.010	-0.029	41.939	0.002	0.002	0.000	0.000	0.000	0.000
34	A	4526	LYS	1	0.833	0.945	39.582	-0.072	-0.072	0.000	0.000	0.000	0.000
35	A	4527	VAL	0	-0.034	-0.016	36.084	0.002	0.002	0.000	0.000	0.000	0.000
36	A	4528	ASN	0	-0.025	-0.019	39.213	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	4529	TYR	0	-0.024	-0.055	39.090	0.002	0.002	0.000	0.000	0.000	0.000
38	A	4530	HIS	0	-0.007	-0.004	41.008	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	4531	TYR	0	-0.021	-0.006	41.167	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	4532	MET	0	0.067	0.062	44.910	0.000	0.000	0.000	0.000	0.000	0.000
41	A	4533	SER	0	-0.013	-0.011	46.226	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	4534	GLN	0	0.042	0.014	47.215	0.000	0.000	0.000	0.000	0.000	0.000
43	A	4535	VAL	0	0.019	0.012	44.297	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	4536	LYS	1	0.851	0.919	47.719	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	4537	ASN	0	-0.069	-0.035	50.646	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	4538	ALA	0	0.004	0.014	49.651	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	4539	ASN	0	-0.087	-0.051	51.773	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	4540	ASP	-1	-0.816	-0.899	48.799	0.043	0.043	0.000	0.000	0.000	0.000
49	A	4541	ALA	0	0.040	0.014	52.082	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	4542	ASN	0	-0.072	-0.029	49.839	0.001	0.001	0.000	0.000	0.000	0.000
51	A	4543	SER	0	0.000	0.008	49.480	0.000	0.000	0.000	0.000	0.000	0.000
52	A	4544	ALA	0	0.084	0.021	47.887	0.002	0.002	0.000	0.000	0.000	0.000
53	A	4545	ALA	0	-0.066	-0.037	46.474	0.002	0.002	0.000	0.000	0.000	0.000
54	A	4546	ARG	1	0.821	0.894	45.322	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	4547	ALA	0	0.051	0.033	43.595	0.002	0.002	0.000	0.000	0.000	0.000
56	A	4548	ARG	1	0.939	0.963	41.822	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	4549	ARG	1	0.801	0.888	39.351	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	4550	LEU	0	0.041	0.014	39.359	0.001	0.001	0.000	0.000	0.000	0.000
59	A	4551	ALA	0	0.023	0.016	37.363	0.004	0.004	0.000	0.000	0.000	0.000
60	A	4552	GLN	0	-0.039	-0.017	35.262	0.008	0.008	0.000	0.000	0.000	0.000
61	A	4553	GLU	-1	-0.786	-0.866	34.832	0.052	0.052	0.000	0.000	0.000	0.000
62	A	4554	ALA	0	0.029	0.001	33.213	0.004	0.004	0.000	0.000	0.000	0.000
63	A	4555	VAL	0	0.014	0.021	31.164	0.009	0.009	0.000	0.000	0.000	0.000
64	A	4556	THR	0	0.007	0.017	29.772	0.006	0.006	0.000	0.000	0.000	0.000
65	A	4557	LEU	0	-0.015	-0.011	28.704	0.004	0.004	0.000	0.000	0.000	0.000
66	A	4558	SER	0	-0.054	-0.025	27.334	0.011	0.011	0.000	0.000	0.000	0.000
67	A	4559	THR	0	-0.025	-0.019	24.500	0.016	0.016	0.000	0.000	0.000	0.000
68	A	4560	SER	0	-0.092	-0.056	23.939	0.004	0.004	0.000	0.000	0.000	0.000
69	A	4561	LEU	0	-0.029	0.005	24.524	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	4562	PRO	0	0.010	0.007	23.196	0.011	0.011	0.000	0.000	0.000	0.000
71	A	4563	LEU	0	-0.039	-0.013	16.889	0.015	0.015	0.000	0.000	0.000	0.000
72	A	4564	SER	0	-0.031	-0.024	17.239	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	4565	SER	0	0.051	0.011	14.818	0.036	0.036	0.000	0.000	0.000	0.000
74	A	4566	SER	0	-0.014	0.009	16.927	0.006	0.006	0.000	0.000	0.000	0.000
75	A	4567	SER	0	0.000	0.001	20.049	0.005	0.005	0.000	0.000	0.000	0.000
76	A	4568	SER	0	0.014	0.013	20.016	0.010	0.010	0.000	0.000	0.000	0.000
77	A	4569	VAL	0	-0.010	-0.006	22.615	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	4570	PHE	0	-0.021	-0.008	20.588	0.017	0.017	0.000	0.000	0.000	0.000
79	A	4571	VAL	0	-0.005	-0.025	26.006	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	4572	ARG	1	0.818	0.917	24.939	-0.147	-0.147	0.000	0.000	0.000	0.000
81	A	4573	CYS	0	-0.009	-0.005	31.173	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	4574	ASP	-1	-0.724	-0.886	34.148	0.083	0.083	0.000	0.000	0.000	0.000
83	A	4575	GLU	-1	-0.930	-0.974	35.034	0.106	0.106	0.000	0.000	0.000	0.000
84	A	4576	GLU	-1	-0.971	-0.969	36.954	0.071	0.071	0.000	0.000	0.000	0.000
85	A	4577	ARG	1	0.803	0.905	40.303	-0.058	-0.058	0.000	0.000	0.000	0.000
86	A	4578	LEU	0	0.029	-0.002	38.298	0.002	0.002	0.000	0.000	0.000	0.000
87	A	4579	ASP	-1	-0.856	-0.917	39.310	0.053	0.053	0.000	0.000	0.000	0.000
88	A	4580	ILE	0	-0.011	0.004	38.825	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	4581	MET	0	-0.021	-0.012	34.535	0.005	0.005	0.000	0.000	0.000	0.000
90	A	4582	LYS	1	0.835	0.912	33.156	-0.075	-0.075	0.000	0.000	0.000	0.000
91	A	4583	VAL	0	-0.033	-0.024	30.560	0.007	0.007	0.000	0.000	0.000	0.000
92	A	4584	LEU	0	-0.001	0.003	25.610	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	4585	ILE	0	-0.006	0.002	26.797	0.007	0.007	0.000	0.000	0.000	0.000
94	A	4586	THR	0	0.048	0.012	22.083	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	4587	GLY	0	-0.011	0.002	25.273	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	4588	PRO	0	0.018	0.014	23.851	0.000	0.000	0.000	0.000	0.000	0.000
97	A	4589	ALA	0	0.030	0.015	20.986	0.000	0.000	0.000	0.000	0.000	0.000
98	A	4590	ASP	-1	-0.915	-0.954	23.038	-0.077	-0.077	0.000	0.000	0.000	0.000
99	A	4591	THR	0	-0.027	-0.022	25.549	0.005	0.005	0.000	0.000	0.000	0.000
100	A	4592	PRO	0	-0.046	-0.011	27.962	0.001	0.001	0.000	0.000	0.000	0.000
101	A	4593	TYR	0	-0.003	-0.032	28.909	0.005	0.005	0.000	0.000	0.000	0.000
102	A	4594	ALA	0	-0.019	0.012	23.823	0.009	0.009	0.000	0.000	0.000	0.000
103	A	4595	ASN	0	-0.023	-0.041	20.021	0.013	0.013	0.000	0.000	0.000	0.000
104	A	4596	GLY	0	0.006	0.015	23.431	0.011	0.011	0.000	0.000	0.000	0.000
105	A	4597	CYS	0	-0.091	-0.034	25.140	0.008	0.008	0.000	0.000	0.000	0.000
106	A	4598	PHE	0	0.012	-0.005	27.528	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	4599	GLU	-1	-0.786	-0.896	30.546	0.081	0.081	0.000	0.000	0.000	0.000
108	A	4600	PHE	0	-0.027	-0.025	31.520	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	4601	ASP	-1	-0.707	-0.827	34.875	0.067	0.067	0.000	0.000	0.000	0.000
110	A	4602	VAL	0	-0.029	-0.028	35.465	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	4603	TYR	0	0.040	0.050	38.626	0.001	0.001	0.000	0.000	0.000	0.000
112	A	4604	PHE	0	0.003	-0.001	37.074	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	4605	PRO	0	0.061	0.048	42.935	0.001	0.001	0.000	0.000	0.000	0.000
114	A	4606	GLN	0	0.010	-0.018	46.696	0.000	0.000	0.000	0.000	0.000	0.000
115	A	4607	ASP	-1	-0.862	-0.901	49.257	0.029	0.029	0.000	0.000	0.000	0.000
116	A	4608	TYR	0	-0.051	-0.029	39.864	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	4609	PRO	0	-0.026	-0.029	43.599	0.001	0.001	0.000	0.000	0.000	0.000
118	A	4610	SER	0	-0.012	-0.016	45.384	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	4611	SER	0	-0.023	-0.028	47.761	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	4612	PRO	0	-0.023	-0.013	43.294	0.002	0.002	0.000	0.000	0.000	0.000
121	A	4613	PRO	0	-0.016	-0.006	39.320	0.000	0.000	0.000	0.000	0.000	0.000
122	A	4614	LEU	0	-0.031	-0.006	42.052	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	4615	VAL	0	0.004	-0.018	36.714	0.004	0.004	0.000	0.000	0.000	0.000
124	A	4616	ASN	0	-0.100	-0.042	39.132	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	4617	LEU	0	-0.022	-0.006	34.643	0.004	0.004	0.000	0.000	0.000	0.000
126	A	4618	GLU	-1	-0.817	-0.928	36.099	0.043	0.043	0.000	0.000	0.000	0.000
127	A	4619	THR	0	-0.035	-0.002	32.639	0.000	0.000	0.000	0.000	0.000	0.000
128	A	4620	THR	0	0.046	0.020	35.770	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	4621	GLY	0	0.020	0.002	37.885	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	4622	GLY	0	-0.005	0.015	39.080	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	4623	HIS	0	0.026	0.008	41.793	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	4624	SER	0	-0.080	-0.049	41.327	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	4625	VAL	0	-0.040	-0.022	37.269	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	4626	ARG	1	0.801	0.926	40.621	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	4627	PHE	0	0.029	-0.005	33.683	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	4628	ASN	0	0.029	0.017	35.878	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	4629	PRO	0	0.016	0.022	38.710	0.002	0.002	0.000	0.000	0.000	0.000
138	A	4630	ASN	0	0.010	-0.011	38.892	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	4631	LEU	0	0.007	0.013	35.431	0.003	0.003	0.000	0.000	0.000	0.000
140	A	4632	TYR	0	-0.034	-0.020	40.155	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	4633	ASN	0	-0.014	-0.014	42.130	0.001	0.001	0.000	0.000	0.000	0.000
142	A	4634	ASP	-1	-0.862	-0.944	43.216	0.024	0.024	0.000	0.000	0.000	0.000
143	A	4635	GLY	0	0.073	0.042	40.784	0.002	0.002	0.000	0.000	0.000	0.000
144	A	4636	LYS	1	0.905	0.972	40.818	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	4637	VAL	0	0.048	0.024	37.557	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	4638	CYS	0	-0.077	-0.024	40.499	0.000	0.000	0.000	0.000	0.000	0.000
147	A	4639	LEU	0	0.045	0.022	36.568	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	4640	SER	0	-0.041	-0.023	41.045	0.001	0.001	0.000	0.000	0.000	0.000
149	A	4641	ILE	0	0.034	0.022	37.635	0.001	0.001	0.000	0.000	0.000	0.000
150	A	4642	LEU	0	0.004	-0.006	38.921	0.002	0.002	0.000	0.000	0.000	0.000
151	A	4643	ASN	0	-0.016	-0.012	42.594	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	4644	THR	0	-0.004	-0.003	43.022	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	4645	TRP	0	0.019	0.003	43.254	0.000	0.000	0.000	0.000	0.000	0.000
154	A	4646	HIS	0	-0.043	-0.016	45.642	0.001	0.001	0.000	0.000	0.000	0.000
155	A	4647	GLY	0	0.057	0.016	45.336	0.000	0.000	0.000	0.000	0.000	0.000
156	A	4648	ARG	1	0.828	0.902	42.922	0.004	0.004	0.000	0.000	0.000	0.000
157	A	4649	PRO	0	0.011	-0.012	46.784	0.001	0.001	0.000	0.000	0.000	0.000
158	A	4650	GLU	-1	-0.847	-0.935	43.763	0.003	0.003	0.000	0.000	0.000	0.000
159	A	4651	GLU	-1	-0.856	-0.896	42.169	0.001	0.001	0.000	0.000	0.000	0.000
160	A	4652	LYS	1	0.846	0.942	42.855	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	4653	TRP	0	-0.036	-0.029	39.593	0.001	0.001	0.000	0.000	0.000	0.000
162	A	4654	ASN	0	0.019	0.006	43.276	0.000	0.000	0.000	0.000	0.000	0.000
163	A	4655	PRO	0	0.010	0.007	43.395	0.002	0.002	0.000	0.000	0.000	0.000
164	A	4656	GLN	0	-0.049	-0.013	44.262	0.003	0.003	0.000	0.000	0.000	0.000
165	A	4657	THR	0	0.017	-0.002	40.597	0.001	0.001	0.000	0.000	0.000	0.000
166	A	4658	SER	0	-0.033	0.017	39.147	0.000	0.000	0.000	0.000	0.000	0.000
167	A	4659	SER	0	0.021	-0.002	35.389	0.003	0.003	0.000	0.000	0.000	0.000
168	A	4660	PHE	0	0.080	0.017	33.647	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	4661	LEU	0	0.038	0.024	28.227	0.000	0.000	0.000	0.000	0.000	0.000
170	A	4662	GLN	0	0.046	0.021	31.908	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	4663	VAL	0	-0.004	0.021	34.144	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	4664	LEU	0	0.006	0.004	30.089	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	4665	VAL	0	0.042	0.016	28.581	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	4666	SER	0	-0.027	-0.023	30.803	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	4667	VAL	0	-0.009	0.006	32.098	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	4668	GLN	0	-0.029	-0.027	24.945	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	4669	SER	0	-0.029	-0.027	29.847	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	4670	LEU	0	-0.031	-0.012	31.349	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	4671	ILE	0	-0.023	-0.001	33.820	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	4672	LEU	0	-0.045	-0.012	29.073	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	4673	VAL	0	0.025	0.016	29.805	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	4674	ALA	0	0.081	0.018	29.654	0.001	0.001	0.000	0.000	0.000	0.000
183	A	4675	GLU	-1	-0.862	-0.918	31.468	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	4676	PRO	0	0.047	0.021	33.799	0.001	0.001	0.000	0.000	0.000	0.000
185	A	4677	TYR	0	-0.018	-0.008	36.465	0.002	0.002	0.000	0.000	0.000	0.000
186	A	4678	PHE	0	-0.058	-0.048	38.318	0.002	0.002	0.000	0.000	0.000	0.000
187	A	4679	ASN	0	-0.022	-0.002	37.074	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	4680	GLU	-1	-0.869	-0.932	40.503	0.005	0.005	0.000	0.000	0.000	0.000
189	A	4681	PRO	0	0.022	0.012	44.109	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	4682	GLY	0	-0.006	-0.003	46.399	0.000	0.000	0.000	0.000	0.000	0.000
191	A	4683	TYR	0	-0.004	-0.011	44.015	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	4684	GLU	-1	-0.769	-0.854	40.499	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	4685	ARG	1	0.875	0.935	43.983	0.008	0.008	0.000	0.000	0.000	0.000
194	A	4686	SER	0	-0.005	0.004	45.032	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	4687	ARG	1	0.860	0.914	36.363	0.022	0.022	0.000	0.000	0.000	0.000
196	A	4688	GLY	0	0.028	0.022	41.296	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	4689	THR	0	-0.030	-0.024	42.192	0.000	0.000	0.000	0.000	0.000	0.000
198	A	4690	PRO	0	0.029	0.004	43.844	0.000	0.000	0.000	0.000	0.000	0.000
199	A	4691	SER	0	0.038	0.020	44.504	0.001	0.001	0.000	0.000	0.000	0.000
200	A	4692	GLY	0	0.010	0.012	43.833	0.001	0.001	0.000	0.000	0.000	0.000
201	A	4693	THR	0	-0.013	-0.021	38.751	0.000	0.000	0.000	0.000	0.000	0.000
202	A	4694	GLN	0	-0.047	-0.025	40.067	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	4695	SER	0	-0.012	-0.014	41.966	0.002	0.002	0.000	0.000	0.000	0.000
204	A	4696	SER	0	-0.035	-0.026	37.422	0.003	0.003	0.000	0.000	0.000	0.000
205	A	4697	ARG	1	0.963	0.993	36.577	0.029	0.029	0.000	0.000	0.000	0.000
206	A	4698	GLU	-1	-0.867	-0.910	37.847	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	4699	TYR	0	-0.016	-0.008	37.730	0.002	0.002	0.000	0.000	0.000	0.000
208	A	4700	ASP	-1	-0.775	-0.909	32.783	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	4701	GLY	0	-0.013	-0.001	34.730	0.002	0.002	0.000	0.000	0.000	0.000
210	A	4702	ASN	0	-0.032	-0.019	36.078	0.004	0.004	0.000	0.000	0.000	0.000
211	A	4703	ILE	0	0.001	0.005	33.147	0.003	0.003	0.000	0.000	0.000	0.000
212	A	4704	ARG	1	0.796	0.884	30.682	0.031	0.031	0.000	0.000	0.000	0.000
213	A	4705	GLN	0	-0.040	-0.015	31.895	0.006	0.006	0.000	0.000	0.000	0.000
214	A	4706	ALA	0	0.008	0.012	33.829	0.004	0.004	0.000	0.000	0.000	0.000
215	A	4707	THR	0	0.014	-0.010	28.592	0.008	0.008	0.000	0.000	0.000	0.000
216	A	4708	VAL	0	0.033	0.008	28.253	0.006	0.006	0.000	0.000	0.000	0.000
217	A	4709	LYS	1	0.806	0.904	30.120	-0.027	-0.027	0.000	0.000	0.000	0.000
218	A	4710	TRP	0	0.035	0.001	32.715	0.006	0.006	0.000	0.000	0.000	0.000
219	A	4711	ALA	0	0.021	0.039	29.730	0.005	0.005	0.000	0.000	0.000	0.000
220	A	4712	MET	0	-0.023	0.005	24.664	0.006	0.006	0.000	0.000	0.000	0.000
221	A	4713	LEU	0	-0.055	-0.019	28.104	0.007	0.007	0.000	0.000	0.000	0.000
222	A	4714	GLU	-1	-0.803	-0.914	30.128	0.050	0.050	0.000	0.000	0.000	0.000
223	A	4715	GLN	0	-0.019	0.006	28.583	0.008	0.008	0.000	0.000	0.000	0.000
224	A	4716	ILE	0	-0.026	-0.014	25.118	0.009	0.009	0.000	0.000	0.000	0.000
225	A	4717	ARG	1	0.760	0.871	28.454	-0.043	-0.043	0.000	0.000	0.000	0.000
226	A	4718	ASN	0	-0.069	-0.041	31.832	0.005	0.005	0.000	0.000	0.000	0.000
227	A	4719	PRO	0	0.008	0.035	29.071	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	4720	SER	0	0.028	0.013	31.208	0.001	0.001	0.000	0.000	0.000	0.000
229	A	4721	PRO	0	-0.003	-0.026	30.833	0.010	0.010	0.000	0.000	0.000	0.000
230	A	4722	CYS	0	-0.034	0.013	30.889	0.006	0.006	0.000	0.000	0.000	0.000
231	A	4723	PHE	0	0.033	0.010	26.975	0.011	0.011	0.000	0.000	0.000	0.000
232	A	4724	LYS	1	0.976	1.000	26.445	-0.127	-0.127	0.000	0.000	0.000	0.000
233	A	4725	GLU	-1	-0.810	-0.897	21.646	0.272	0.272	0.000	0.000	0.000	0.000
234	A	4726	VAL	0	0.020	0.011	22.058	0.019	0.019	0.000	0.000	0.000	0.000
235	A	4727	ILE	0	0.030	0.004	21.893	0.006	0.006	0.000	0.000	0.000	0.000
236	A	4728	HIS	0	-0.060	-0.028	21.972	0.000	0.000	0.000	0.000	0.000	0.000
237	A	4729	LYS	1	0.859	0.903	17.959	-0.342	-0.342	0.000	0.000	0.000	0.000
238	A	4730	HIS	0	0.028	0.029	17.959	0.029	0.029	0.000	0.000	0.000	0.000
239	A	4731	PHE	0	0.049	0.002	18.946	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	4732	TYR	0	0.014	-0.012	14.749	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	4733	LEU	0	-0.072	-0.034	12.626	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	4734	LYS	1	0.835	0.922	14.519	-0.051	-0.051	0.000	0.000	0.000	0.000
243	A	4735	ARG	1	0.918	0.974	14.973	-0.203	-0.203	0.000	0.000	0.000	0.000
244	A	4736	VAL	0	-0.021	-0.018	14.925	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	4737	GLU	-1	-0.791	-0.880	16.012	-0.031	-0.031	0.000	0.000	0.000	0.000
246	A	4738	ILE	0	0.057	0.028	17.798	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	4739	MET	0	-0.044	-0.002	20.866	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	4740	ALA	0	0.010	0.002	19.656	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	4741	GLN	0	0.055	0.029	21.649	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	4742	CYS	0	-0.034	-0.028	23.409	0.002	0.002	0.000	0.000	0.000	0.000
251	A	4743	GLU	-1	-0.899	-0.952	24.886	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	4744	GLU	-1	-0.946	-0.952	23.535	-0.069	-0.069	0.000	0.000	0.000	0.000
253	A	4745	TRP	0	-0.002	-0.013	26.490	0.007	0.007	0.000	0.000	0.000	0.000
254	A	4746	ILE	0	-0.033	-0.023	29.240	0.002	0.002	0.000	0.000	0.000	0.000
255	A	4747	ALA	0	-0.058	-0.037	28.986	0.001	0.001	0.000	0.000	0.000	0.000
256	A	4748	ASP	-1	-0.793	-0.882	30.310	-0.039	-0.039	0.000	0.000	0.000	0.000
257	A	4749	ILE	0	-0.034	-0.023	32.027	0.002	0.002	0.000	0.000	0.000	0.000
258	A	4750	GLN	0	-0.006	-0.010	33.540	0.006	0.006	0.000	0.000	0.000	0.000
259	A	4751	GLN	0	-0.035	0.010	32.877	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	4752	TYR	0	0.003	0.001	35.132	0.001	0.001	0.000	0.000	0.000	0.000
261	A	4753	SER	0	-0.044	-0.001	40.048	0.002	0.002	0.000	0.000	0.000	0.000
262	A	4754	SER	0	0.037	0.028	42.439	0.000	0.000	0.000	0.000	0.000	0.000
263	A	4755	ASP	-1	-0.748	-0.847	44.124	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	4756	LYS	1	0.888	0.918	43.101	0.018	0.018	0.000	0.000	0.000	0.000
265	A	4757	ARG	1	0.824	0.873	47.959	0.015	0.015	0.000	0.000	0.000	0.000
266	A	4758	VAL	0	0.029	0.027	47.425	0.000	0.000	0.000	0.000	0.000	0.000
267	A	4759	GLY	0	0.062	0.046	44.187	0.001	0.001	0.000	0.000	0.000	0.000
268	A	4760	ARG	1	0.887	0.912	44.083	0.006	0.006	0.000	0.000	0.000	0.000
269	A	4761	THR	0	-0.002	-0.036	43.632	0.001	0.001	0.000	0.000	0.000	0.000
270	A	4762	MET	0	0.033	0.035	37.368	0.002	0.002	0.000	0.000	0.000	0.000
271	A	4763	SER	0	-0.020	-0.012	39.342	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	4764	HIS	0	-0.020	-0.005	40.721	0.000	0.000	0.000	0.000	0.000	0.000
273	A	4765	HIS	0	0.012	0.007	37.387	0.003	0.003	0.000	0.000	0.000	0.000
274	A	4766	ALA	0	0.040	0.020	35.703	0.002	0.002	0.000	0.000	0.000	0.000
275	A	4767	ALA	0	-0.026	-0.012	35.874	0.001	0.001	0.000	0.000	0.000	0.000
276	A	4768	ALA	0	-0.037	-0.028	37.434	0.002	0.002	0.000	0.000	0.000	0.000
277	A	4769	LEU	0	0.069	0.039	30.271	0.003	0.003	0.000	0.000	0.000	0.000
278	A	4770	LYS	1	0.904	0.961	32.624	0.017	0.017	0.000	0.000	0.000	0.000
279	A	4771	ARG	1	0.933	0.980	33.094	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	4772	HIS	0	-0.026	-0.013	32.447	0.005	0.005	0.000	0.000	0.000	0.000
281	A	4773	THR	0	0.045	-0.001	27.511	0.004	0.004	0.000	0.000	0.000	0.000
282	A	4774	ALA	0	-0.020	-0.008	28.637	0.003	0.003	0.000	0.000	0.000	0.000
283	A	4775	GLN	0	-0.024	-0.013	30.451	0.006	0.006	0.000	0.000	0.000	0.000
284	A	4776	LEU	0	0.033	0.025	25.539	0.006	0.006	0.000	0.000	0.000	0.000
285	A	4777	ARG	1	0.922	0.942	23.389	0.008	0.008	0.000	0.000	0.000	0.000
286	A	4778	GLU	-1	-0.901	-0.926	25.695	0.060	0.060	0.000	0.000	0.000	0.000
287	A	4779	GLU	-1	-0.771	-0.885	27.280	0.070	0.070	0.000	0.000	0.000	0.000
288	A	4780	LEU	0	-0.076	-0.042	21.572	0.012	0.012	0.000	0.000	0.000	0.000
289	A	4781	LEU	0	-0.063	-0.034	22.356	0.012	0.012	0.000	0.000	0.000	0.000
290	A	4782	LYS	1	0.798	0.895	23.545	-0.056	-0.056	0.000	0.000	0.000	0.000
291	A	4783	LEU	0	-0.046	-0.002	21.177	0.009	0.009	0.000	0.000	0.000	0.000
292	A	4784	PRO	0	0.020	0.022	22.059	0.009	0.009	0.000	0.000	0.000	0.000
293	A	4785	CYS	0	0.007	0.004	17.212	0.012	0.012	0.000	0.000	0.000	0.000
294	A	4786	PRO	0	-0.026	-0.005	17.538	0.002	0.002	0.000	0.000	0.000	0.000
295	A	4787	GLU	-1	-0.841	-0.920	17.666	0.326	0.326	0.000	0.000	0.000	0.000
296	A	4788	GLY	0	-0.069	-0.030	17.359	0.042	0.042	0.000	0.000	0.000	0.000
297	A	4789	LEU	0	-0.069	-0.037	12.659	0.040	0.040	0.000	0.000	0.000	0.000
298	A	4790	ASP	-1	-0.832	-0.892	9.020	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)