FMO DATABASE

FMODB ID: R8118

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4406067.19071
FMO2-HF: Nuclear repulsion	4286017.107858
FMO2-HF: Total energy	-120050.082852
FMO2-MP2: Total energy	-120397.178282

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.
-1.626	0.304	-0.016	-0.909	-1.005	0.001

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 : 0.004 / 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	4495	SER	0	0.029	-0.004	3.847	-1.471	0.459	-0.016	-0.909	-1.005	0.001
4	A	4496	LEU	0	0.058	0.006	6.093	0.351	0.351	0.000	0.000	0.000	0.000
5	A	4497	GLU	-1	-0.836	-0.901	8.857	0.014	0.014	0.000	0.000	0.000	0.000
6	A	4498	GLU	-1	-0.763	-0.851	6.397	-0.743	-0.743	0.000	0.000	0.000	0.000
7	A	4499	LYS	1	0.812	0.892	7.815	-1.253	-1.253	0.000	0.000	0.000	0.000
8	A	4500	TYR	0	-0.005	-0.014	9.581	0.018	0.018	0.000	0.000	0.000	0.000
9	A	4501	VAL	0	0.033	0.007	12.759	0.017	0.017	0.000	0.000	0.000	0.000
10	A	4502	ALA	0	-0.013	-0.009	10.967	0.001	0.001	0.000	0.000	0.000	0.000
11	A	4503	VAL	0	-0.079	-0.044	12.467	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	4504	MET	0	-0.012	-0.004	14.768	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	4505	LYS	1	0.950	0.975	16.825	-0.215	-0.215	0.000	0.000	0.000	0.000
14	A	4506	LYS	1	0.835	0.924	14.501	-0.589	-0.589	0.000	0.000	0.000	0.000
15	A	4507	LEU	0	0.008	0.016	19.570	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	4508	GLN	0	-0.045	-0.015	21.241	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	4509	PHE	0	0.042	0.006	23.886	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	4510	ASP	-1	-0.829	-0.897	26.272	0.163	0.163	0.000	0.000	0.000	0.000
19	A	4511	THR	0	-0.047	-0.027	28.765	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	4512	PHE	0	0.019	-0.013	31.660	0.007	0.007	0.000	0.000	0.000	0.000
21	A	4513	GLU	-1	-0.759	-0.856	34.182	0.067	0.067	0.000	0.000	0.000	0.000
22	A	4514	MET	0	-0.097	-0.054	34.759	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	4515	VAL	0	-0.059	-0.035	39.211	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	4516	SER	0	0.051	0.023	42.419	0.002	0.002	0.000	0.000	0.000	0.000
25	A	4517	GLU	-1	-0.894	-0.959	44.884	0.047	0.047	0.000	0.000	0.000	0.000
26	A	4518	ASP	-1	-0.941	-0.972	48.235	0.046	0.046	0.000	0.000	0.000	0.000
27	A	4519	GLU	-1	-0.905	-0.953	51.400	0.043	0.043	0.000	0.000	0.000	0.000
28	A	4520	ASP	-1	-0.963	-0.978	54.188	0.035	0.035	0.000	0.000	0.000	0.000
29	A	4521	GLY	0	0.022	0.021	52.058	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	4522	LYS	1	0.774	0.874	52.097	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	4523	LEU	0	0.046	0.033	45.708	0.002	0.002	0.000	0.000	0.000	0.000
32	A	4524	GLY	0	0.010	-0.003	47.331	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	4525	PHE	0	-0.017	-0.037	42.095	0.002	0.002	0.000	0.000	0.000	0.000
34	A	4526	LYS	1	0.810	0.929	39.709	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	4527	VAL	0	-0.026	-0.014	36.368	0.002	0.002	0.000	0.000	0.000	0.000
36	A	4528	ASN	0	-0.039	-0.023	39.326	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	4529	TYR	0	-0.002	-0.034	39.073	0.001	0.001	0.000	0.000	0.000	0.000
38	A	4530	HIS	0	-0.012	-0.003	41.125	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	4531	TYR	0	-0.050	-0.027	41.553	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	4532	MET	0	0.077	0.062	44.902	0.000	0.000	0.000	0.000	0.000	0.000
41	A	4533	SER	0	-0.019	-0.010	46.240	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	4534	GLN	0	0.063	0.016	47.417	0.001	0.001	0.000	0.000	0.000	0.000
43	A	4535	VAL	0	0.025	0.031	44.430	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	4536	LYS	1	0.859	0.922	47.853	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	4537	ASN	0	-0.063	-0.028	50.737	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	4538	ALA	0	-0.008	0.003	49.666	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	4539	ASN	0	-0.094	-0.058	51.791	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	4540	ASP	-1	-0.782	-0.869	49.100	0.039	0.039	0.000	0.000	0.000	0.000
49	A	4541	ALA	0	0.035	0.021	52.354	0.000	0.000	0.000	0.000	0.000	0.000
50	A	4542	ASN	0	-0.065	-0.036	50.023	0.001	0.001	0.000	0.000	0.000	0.000
51	A	4543	SER	0	0.001	0.008	49.866	0.000	0.000	0.000	0.000	0.000	0.000
52	A	4544	ALA	0	0.078	0.021	47.897	0.002	0.002	0.000	0.000	0.000	0.000
53	A	4545	ALA	0	-0.077	-0.034	46.674	0.001	0.001	0.000	0.000	0.000	0.000
54	A	4546	ARG	1	0.827	0.893	45.582	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	4547	ALA	0	0.043	0.022	43.843	0.002	0.002	0.000	0.000	0.000	0.000
56	A	4548	ARG	1	0.949	0.966	42.098	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	4549	ARG	1	0.776	0.873	39.736	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	4550	LEU	0	0.033	0.011	39.641	0.001	0.001	0.000	0.000	0.000	0.000
59	A	4551	ALA	0	0.021	0.017	37.728	0.004	0.004	0.000	0.000	0.000	0.000
60	A	4552	GLN	0	-0.005	0.001	35.759	0.008	0.008	0.000	0.000	0.000	0.000
61	A	4553	GLU	-1	-0.779	-0.851	35.107	0.044	0.044	0.000	0.000	0.000	0.000
62	A	4554	ALA	0	0.032	0.014	33.494	0.004	0.004	0.000	0.000	0.000	0.000
63	A	4555	VAL	0	0.005	0.005	31.702	0.007	0.007	0.000	0.000	0.000	0.000
64	A	4556	THR	0	-0.023	-0.007	30.326	0.005	0.005	0.000	0.000	0.000	0.000
65	A	4557	LEU	0	-0.021	-0.017	29.405	0.001	0.001	0.000	0.000	0.000	0.000
66	A	4558	SER	0	-0.063	-0.035	27.705	0.009	0.009	0.000	0.000	0.000	0.000
67	A	4559	THR	0	-0.008	-0.012	24.678	0.014	0.014	0.000	0.000	0.000	0.000
68	A	4560	SER	0	-0.073	-0.046	23.865	0.006	0.006	0.000	0.000	0.000	0.000
69	A	4561	LEU	0	-0.022	0.008	24.818	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	4562	PRO	0	0.010	0.011	23.262	0.011	0.011	0.000	0.000	0.000	0.000
71	A	4563	LEU	0	-0.047	-0.022	17.123	0.014	0.014	0.000	0.000	0.000	0.000
72	A	4564	SER	0	-0.030	-0.019	17.063	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	4565	SER	0	0.031	0.001	14.566	0.033	0.033	0.000	0.000	0.000	0.000
74	A	4566	SER	0	-0.017	0.005	16.701	0.005	0.005	0.000	0.000	0.000	0.000
75	A	4567	SER	0	-0.011	-0.011	19.844	0.005	0.005	0.000	0.000	0.000	0.000
76	A	4568	SER	0	0.014	0.010	20.038	0.008	0.008	0.000	0.000	0.000	0.000
77	A	4569	VAL	0	-0.018	-0.001	22.640	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	4570	PHE	0	-0.016	-0.011	20.805	0.015	0.015	0.000	0.000	0.000	0.000
79	A	4571	VAL	0	0.001	-0.013	26.271	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	4572	ARG	1	0.803	0.911	25.287	-0.134	-0.134	0.000	0.000	0.000	0.000
81	A	4573	CYS	0	0.006	0.004	31.530	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	4574	ASP	-1	-0.710	-0.869	34.717	0.076	0.076	0.000	0.000	0.000	0.000
83	A	4575	GLU	-1	-0.912	-0.961	35.323	0.100	0.100	0.000	0.000	0.000	0.000
84	A	4576	GLU	-1	-0.960	-0.964	37.301	0.066	0.066	0.000	0.000	0.000	0.000
85	A	4577	ARG	1	0.751	0.865	40.576	-0.053	-0.053	0.000	0.000	0.000	0.000
86	A	4578	LEU	0	0.016	-0.009	38.428	0.001	0.001	0.000	0.000	0.000	0.000
87	A	4579	ASP	-1	-0.832	-0.904	39.782	0.047	0.047	0.000	0.000	0.000	0.000
88	A	4580	ILE	0	-0.022	-0.008	39.148	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	4581	MET	0	-0.025	-0.012	34.950	0.005	0.005	0.000	0.000	0.000	0.000
90	A	4582	LYS	1	0.833	0.913	33.939	-0.069	-0.069	0.000	0.000	0.000	0.000
91	A	4583	VAL	0	-0.033	-0.024	30.896	0.007	0.007	0.000	0.000	0.000	0.000
92	A	4584	LEU	0	0.001	0.002	25.767	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	4585	ILE	0	0.003	-0.001	26.867	0.004	0.004	0.000	0.000	0.000	0.000
94	A	4586	THR	0	0.021	0.009	21.688	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	4587	GLY	0	0.011	0.012	24.846	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	4588	PRO	0	0.008	0.011	23.694	0.000	0.000	0.000	0.000	0.000	0.000
97	A	4589	ALA	0	0.031	0.013	20.968	0.001	0.001	0.000	0.000	0.000	0.000
98	A	4590	ASP	-1	-0.915	-0.952	23.117	-0.074	-0.074	0.000	0.000	0.000	0.000
99	A	4591	THR	0	-0.054	-0.027	25.613	0.005	0.005	0.000	0.000	0.000	0.000
100	A	4592	PRO	0	-0.029	-0.004	27.750	0.001	0.001	0.000	0.000	0.000	0.000
101	A	4593	TYR	0	-0.003	-0.027	28.759	0.005	0.005	0.000	0.000	0.000	0.000
102	A	4594	ALA	0	0.001	0.021	23.672	0.008	0.008	0.000	0.000	0.000	0.000
103	A	4595	ASN	0	-0.012	-0.035	19.801	0.014	0.014	0.000	0.000	0.000	0.000
104	A	4596	GLY	0	-0.007	0.012	23.220	0.012	0.012	0.000	0.000	0.000	0.000
105	A	4597	CYS	0	-0.075	-0.027	24.870	0.006	0.006	0.000	0.000	0.000	0.000
106	A	4598	PHE	0	0.007	-0.003	27.282	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	4599	GLU	-1	-0.787	-0.888	30.429	0.075	0.075	0.000	0.000	0.000	0.000
108	A	4600	PHE	0	-0.009	-0.024	31.655	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	4601	ASP	-1	-0.722	-0.826	35.136	0.061	0.061	0.000	0.000	0.000	0.000
110	A	4602	VAL	0	-0.024	-0.025	35.712	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	4603	TYR	0	0.003	0.021	38.946	0.002	0.002	0.000	0.000	0.000	0.000
112	A	4604	PHE	0	0.024	0.010	37.451	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	4605	PRO	0	0.036	0.039	43.399	0.001	0.001	0.000	0.000	0.000	0.000
114	A	4606	GLN	0	0.015	-0.005	47.229	0.000	0.000	0.000	0.000	0.000	0.000
115	A	4607	ASP	-1	-0.829	-0.886	49.874	0.026	0.026	0.000	0.000	0.000	0.000
116	A	4608	TYR	0	-0.061	-0.023	40.151	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	4609	PRO	0	-0.015	-0.018	43.801	0.001	0.001	0.000	0.000	0.000	0.000
118	A	4610	SER	0	-0.028	-0.038	45.630	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	4611	SER	0	-0.027	-0.031	47.835	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	4612	PRO	0	-0.033	-0.017	43.228	0.002	0.002	0.000	0.000	0.000	0.000
121	A	4613	PRO	0	-0.010	-0.006	39.387	0.000	0.000	0.000	0.000	0.000	0.000
122	A	4614	LEU	0	-0.027	-0.003	42.242	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	4615	VAL	0	0.009	-0.012	37.217	0.003	0.003	0.000	0.000	0.000	0.000
124	A	4616	ASN	0	-0.107	-0.043	39.357	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	4617	LEU	0	-0.023	-0.007	34.736	0.004	0.004	0.000	0.000	0.000	0.000
126	A	4618	GLU	-1	-0.800	-0.907	36.195	0.040	0.040	0.000	0.000	0.000	0.000
127	A	4619	THR	0	-0.043	-0.011	32.189	0.000	0.000	0.000	0.000	0.000	0.000
128	A	4620	THR	0	0.027	-0.002	35.460	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	4621	GLY	0	0.018	-0.005	37.633	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	4622	GLY	0	-0.006	0.011	38.535	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	4623	HIS	0	0.029	0.029	41.544	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	4624	SER	0	-0.059	-0.036	40.874	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	4625	VAL	0	-0.039	-0.021	37.277	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	4626	ARG	1	0.806	0.905	40.238	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	4627	PHE	0	0.022	0.002	33.425	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	4628	ASN	0	0.071	0.043	35.760	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	4629	PRO	0	0.006	0.021	38.328	0.002	0.002	0.000	0.000	0.000	0.000
138	A	4630	ASN	0	0.006	-0.010	38.808	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	4631	LEU	0	-0.004	-0.003	35.313	0.003	0.003	0.000	0.000	0.000	0.000
140	A	4632	TYR	0	-0.022	-0.016	40.031	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	4633	ASN	0	-0.035	-0.031	42.064	0.000	0.000	0.000	0.000	0.000	0.000
142	A	4634	ASP	-1	-0.833	-0.929	43.026	0.021	0.021	0.000	0.000	0.000	0.000
143	A	4635	GLY	0	0.067	0.038	40.705	0.002	0.002	0.000	0.000	0.000	0.000
144	A	4636	LYS	1	0.862	0.932	40.716	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	4637	VAL	0	0.047	0.025	37.754	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	4638	CYS	0	-0.085	-0.003	40.432	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	4639	LEU	0	0.045	0.013	36.616	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	4640	SER	0	-0.033	-0.024	41.083	0.001	0.001	0.000	0.000	0.000	0.000
149	A	4641	ILE	0	0.029	0.021	37.909	0.001	0.001	0.000	0.000	0.000	0.000
150	A	4642	LEU	0	0.026	0.002	39.229	0.003	0.003	0.000	0.000	0.000	0.000
151	A	4643	ASN	0	-0.018	-0.019	42.955	0.000	0.000	0.000	0.000	0.000	0.000
152	A	4644	THR	0	-0.004	0.006	43.127	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	4645	TRP	0	0.026	0.012	43.085	0.000	0.000	0.000	0.000	0.000	0.000
154	A	4646	HIS	0	-0.027	-0.014	45.223	0.001	0.001	0.000	0.000	0.000	0.000
155	A	4647	GLY	0	0.057	0.016	45.000	0.000	0.000	0.000	0.000	0.000	0.000
156	A	4648	ARG	1	0.816	0.890	42.990	0.007	0.007	0.000	0.000	0.000	0.000
157	A	4649	PRO	0	0.009	-0.012	46.453	0.001	0.001	0.000	0.000	0.000	0.000
158	A	4650	GLU	-1	-0.839	-0.925	43.529	0.000	0.000	0.000	0.000	0.000	0.000
159	A	4651	GLU	-1	-0.845	-0.891	42.107	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	4652	LYS	1	0.843	0.942	42.579	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	4653	TRP	0	-0.034	-0.021	39.799	0.000	0.000	0.000	0.000	0.000	0.000
162	A	4654	ASN	0	0.021	0.004	43.437	0.000	0.000	0.000	0.000	0.000	0.000
163	A	4655	PRO	0	0.009	0.002	43.630	0.001	0.001	0.000	0.000	0.000	0.000
164	A	4656	GLN	0	-0.019	0.003	44.530	0.003	0.003	0.000	0.000	0.000	0.000
165	A	4657	THR	0	-0.016	-0.009	40.957	0.001	0.001	0.000	0.000	0.000	0.000
166	A	4658	SER	0	-0.009	0.024	39.308	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	4659	SER	0	0.023	-0.004	35.512	0.003	0.003	0.000	0.000	0.000	0.000
168	A	4660	PHE	0	0.071	0.009	33.930	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	4661	LEU	0	0.044	0.024	28.526	0.000	0.000	0.000	0.000	0.000	0.000
170	A	4662	GLN	0	0.034	0.030	32.084	0.000	0.000	0.000	0.000	0.000	0.000
171	A	4663	VAL	0	-0.014	0.021	34.325	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	4664	LEU	0	0.011	0.006	30.258	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	4665	VAL	0	0.055	0.023	28.638	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	4666	SER	0	-0.029	-0.021	30.773	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	4667	VAL	0	-0.012	-0.003	32.288	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	4668	GLN	0	-0.005	-0.026	25.068	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	4669	SER	0	-0.046	-0.031	29.919	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	4670	LEU	0	-0.040	-0.017	31.313	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	4671	ILE	0	-0.035	-0.003	33.479	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	4672	LEU	0	-0.024	-0.006	28.754	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	4673	VAL	0	0.025	0.015	29.476	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	4674	ALA	0	0.079	0.015	29.682	0.002	0.002	0.000	0.000	0.000	0.000
183	A	4675	GLU	-1	-0.841	-0.884	31.504	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	4676	PRO	0	0.026	0.015	33.741	0.001	0.001	0.000	0.000	0.000	0.000
185	A	4677	TYR	0	-0.011	-0.007	36.419	0.003	0.003	0.000	0.000	0.000	0.000
186	A	4678	PHE	0	-0.046	-0.040	38.297	0.002	0.002	0.000	0.000	0.000	0.000
187	A	4679	ASN	0	-0.029	-0.006	37.245	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	4680	GLU	-1	-0.813	-0.883	40.644	0.004	0.004	0.000	0.000	0.000	0.000
189	A	4681	PRO	0	-0.013	-0.012	44.206	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	4682	GLY	0	0.014	0.012	46.314	0.000	0.000	0.000	0.000	0.000	0.000
191	A	4683	TYR	0	-0.002	-0.001	43.906	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	4684	GLU	-1	-0.764	-0.852	40.113	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	4685	ARG	1	0.845	0.919	43.716	0.009	0.009	0.000	0.000	0.000	0.000
194	A	4686	SER	0	0.017	0.015	45.206	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	4687	ARG	1	0.852	0.903	36.054	0.023	0.023	0.000	0.000	0.000	0.000
196	A	4688	GLY	0	0.013	0.015	40.890	0.000	0.000	0.000	0.000	0.000	0.000
197	A	4689	THR	0	-0.033	-0.029	41.872	0.000	0.000	0.000	0.000	0.000	0.000
198	A	4690	PRO	0	0.031	0.009	43.708	0.000	0.000	0.000	0.000	0.000	0.000
199	A	4691	SER	0	0.040	0.019	44.190	0.000	0.000	0.000	0.000	0.000	0.000
200	A	4692	GLY	0	0.008	0.019	43.908	0.002	0.002	0.000	0.000	0.000	0.000
201	A	4693	THR	0	0.038	-0.001	38.708	0.000	0.000	0.000	0.000	0.000	0.000
202	A	4694	GLN	0	-0.036	-0.022	39.852	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	4695	SER	0	-0.018	-0.028	41.340	0.001	0.001	0.000	0.000	0.000	0.000
204	A	4696	SER	0	-0.057	-0.049	37.258	0.003	0.003	0.000	0.000	0.000	0.000
205	A	4697	ARG	1	0.907	0.967	36.248	0.027	0.027	0.000	0.000	0.000	0.000
206	A	4698	GLU	-1	-0.846	-0.900	37.759	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	4699	TYR	0	-0.027	-0.014	37.681	0.002	0.002	0.000	0.000	0.000	0.000
208	A	4700	ASP	-1	-0.796	-0.902	32.857	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	4701	GLY	0	0.033	0.007	34.408	0.002	0.002	0.000	0.000	0.000	0.000
210	A	4702	ASN	0	-0.026	-0.013	35.488	0.004	0.004	0.000	0.000	0.000	0.000
211	A	4703	ILE	0	0.010	0.008	32.811	0.003	0.003	0.000	0.000	0.000	0.000
212	A	4704	ARG	1	0.787	0.889	30.282	0.028	0.028	0.000	0.000	0.000	0.000
213	A	4705	GLN	0	-0.031	-0.019	31.553	0.006	0.006	0.000	0.000	0.000	0.000
214	A	4706	ALA	0	0.006	0.013	33.699	0.004	0.004	0.000	0.000	0.000	0.000
215	A	4707	THR	0	0.006	-0.023	28.425	0.007	0.007	0.000	0.000	0.000	0.000
216	A	4708	VAL	0	0.020	0.003	28.047	0.006	0.006	0.000	0.000	0.000	0.000
217	A	4709	LYS	1	0.808	0.899	30.039	-0.026	-0.026	0.000	0.000	0.000	0.000
218	A	4710	TRP	0	0.015	-0.007	32.861	0.006	0.006	0.000	0.000	0.000	0.000
219	A	4711	ALA	0	0.016	0.030	29.475	0.005	0.005	0.000	0.000	0.000	0.000
220	A	4712	MET	0	-0.020	0.003	24.549	0.005	0.005	0.000	0.000	0.000	0.000
221	A	4713	LEU	0	-0.062	-0.014	27.922	0.007	0.007	0.000	0.000	0.000	0.000
222	A	4714	GLU	-1	-0.794	-0.900	29.998	0.048	0.048	0.000	0.000	0.000	0.000
223	A	4715	GLN	0	-0.023	-0.003	28.400	0.008	0.008	0.000	0.000	0.000	0.000
224	A	4716	ILE	0	-0.016	-0.014	24.886	0.008	0.008	0.000	0.000	0.000	0.000
225	A	4717	ARG	1	0.745	0.859	28.172	-0.042	-0.042	0.000	0.000	0.000	0.000
226	A	4718	ASN	0	-0.061	-0.030	31.599	0.005	0.005	0.000	0.000	0.000	0.000
227	A	4719	PRO	0	0.010	0.023	29.038	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	4720	SER	0	-0.012	-0.019	31.407	0.002	0.002	0.000	0.000	0.000	0.000
229	A	4721	PRO	0	0.007	-0.015	31.244	0.008	0.008	0.000	0.000	0.000	0.000
230	A	4722	CYS	0	-0.043	0.007	30.973	0.006	0.006	0.000	0.000	0.000	0.000
231	A	4723	PHE	0	0.040	0.017	27.068	0.008	0.008	0.000	0.000	0.000	0.000
232	A	4724	LYS	1	0.966	0.996	26.622	-0.118	-0.118	0.000	0.000	0.000	0.000
233	A	4725	GLU	-1	-0.802	-0.890	22.124	0.245	0.245	0.000	0.000	0.000	0.000
234	A	4726	VAL	0	0.012	0.009	22.267	0.018	0.018	0.000	0.000	0.000	0.000
235	A	4727	ILE	0	0.020	0.004	22.247	0.004	0.004	0.000	0.000	0.000	0.000
236	A	4728	HIS	0	-0.060	-0.037	21.886	0.000	0.000	0.000	0.000	0.000	0.000
237	A	4729	LYS	1	0.849	0.898	18.191	-0.305	-0.305	0.000	0.000	0.000	0.000
238	A	4730	HIS	0	0.029	0.017	17.967	0.026	0.026	0.000	0.000	0.000	0.000
239	A	4731	PHE	0	0.055	0.011	18.548	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	4732	TYR	0	0.016	-0.003	14.952	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	4733	LEU	0	-0.064	-0.033	12.713	0.003	0.003	0.000	0.000	0.000	0.000
242	A	4734	LYS	1	0.816	0.910	14.069	-0.044	-0.044	0.000	0.000	0.000	0.000
243	A	4735	ARG	1	0.899	0.964	15.516	-0.199	-0.199	0.000	0.000	0.000	0.000
244	A	4736	VAL	0	-0.010	-0.010	14.724	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	4737	GLU	-1	-0.810	-0.878	15.733	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	4738	ILE	0	0.065	0.027	17.540	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	4739	MET	0	-0.032	-0.001	20.488	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	4740	ALA	0	-0.014	-0.006	19.258	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	4741	GLN	0	0.062	0.028	21.245	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	4742	CYS	0	-0.033	-0.019	23.133	0.002	0.002	0.000	0.000	0.000	0.000
251	A	4743	GLU	-1	-0.857	-0.924	24.798	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	4744	GLU	-1	-0.933	-0.956	23.274	-0.061	-0.061	0.000	0.000	0.000	0.000
253	A	4745	TRP	0	-0.023	-0.014	26.118	0.006	0.006	0.000	0.000	0.000	0.000
254	A	4746	ILE	0	-0.029	-0.027	28.836	0.002	0.002	0.000	0.000	0.000	0.000
255	A	4747	ALA	0	-0.055	-0.025	28.741	0.001	0.001	0.000	0.000	0.000	0.000
256	A	4748	ASP	-1	-0.741	-0.857	30.125	-0.036	-0.036	0.000	0.000	0.000	0.000
257	A	4749	ILE	0	-0.018	-0.011	31.813	0.002	0.002	0.000	0.000	0.000	0.000
258	A	4750	GLN	0	-0.011	-0.011	32.903	0.005	0.005	0.000	0.000	0.000	0.000
259	A	4751	GLN	0	-0.054	-0.003	32.788	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	4752	TYR	0	-0.049	-0.028	34.196	0.001	0.001	0.000	0.000	0.000	0.000
261	A	4753	SER	0	-0.023	-0.010	39.477	0.002	0.002	0.000	0.000	0.000	0.000
262	A	4754	SER	0	0.021	0.032	42.249	0.000	0.000	0.000	0.000	0.000	0.000
263	A	4755	ASP	-1	-0.741	-0.843	43.996	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	4756	LYS	1	0.889	0.918	42.393	0.017	0.017	0.000	0.000	0.000	0.000
265	A	4757	ARG	1	0.828	0.878	47.544	0.014	0.014	0.000	0.000	0.000	0.000
266	A	4758	VAL	0	0.017	0.024	46.773	0.000	0.000	0.000	0.000	0.000	0.000
267	A	4759	GLY	0	0.069	0.047	43.744	0.001	0.001	0.000	0.000	0.000	0.000
268	A	4760	ARG	1	0.883	0.923	43.478	0.005	0.005	0.000	0.000	0.000	0.000
269	A	4761	THR	0	-0.003	-0.037	43.338	0.001	0.001	0.000	0.000	0.000	0.000
270	A	4762	MET	0	0.036	0.042	36.974	0.002	0.002	0.000	0.000	0.000	0.000
271	A	4763	SER	0	-0.029	-0.027	39.101	0.000	0.000	0.000	0.000	0.000	0.000
272	A	4764	HIS	0	-0.032	-0.011	40.229	0.000	0.000	0.000	0.000	0.000	0.000
273	A	4765	HIS	0	0.008	-0.004	37.233	0.003	0.003	0.000	0.000	0.000	0.000
274	A	4766	ALA	0	0.043	0.029	35.397	0.002	0.002	0.000	0.000	0.000	0.000
275	A	4767	ALA	0	-0.032	-0.023	35.728	0.002	0.002	0.000	0.000	0.000	0.000
276	A	4768	ALA	0	-0.058	-0.036	37.497	0.002	0.002	0.000	0.000	0.000	0.000
277	A	4769	LEU	0	0.080	0.037	30.163	0.003	0.003	0.000	0.000	0.000	0.000
278	A	4770	LYS	1	0.892	0.961	32.309	0.014	0.014	0.000	0.000	0.000	0.000
279	A	4771	ARG	1	0.932	0.976	33.075	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	4772	HIS	0	-0.029	-0.002	32.411	0.006	0.006	0.000	0.000	0.000	0.000
281	A	4773	THR	0	0.056	0.008	27.472	0.005	0.005	0.000	0.000	0.000	0.000
282	A	4774	ALA	0	-0.033	-0.021	28.791	0.003	0.003	0.000	0.000	0.000	0.000
283	A	4775	GLN	0	-0.014	-0.007	30.399	0.006	0.006	0.000	0.000	0.000	0.000
284	A	4776	LEU	0	0.027	0.022	25.377	0.005	0.005	0.000	0.000	0.000	0.000
285	A	4777	ARG	1	0.898	0.911	23.204	0.003	0.003	0.000	0.000	0.000	0.000
286	A	4778	GLU	-1	-0.889	-0.914	25.733	0.059	0.059	0.000	0.000	0.000	0.000
287	A	4779	GLU	-1	-0.768	-0.886	27.145	0.069	0.069	0.000	0.000	0.000	0.000
288	A	4780	LEU	0	-0.036	-0.030	21.503	0.012	0.012	0.000	0.000	0.000	0.000
289	A	4781	LEU	0	-0.078	-0.025	21.994	0.010	0.010	0.000	0.000	0.000	0.000
290	A	4782	LYS	1	0.790	0.879	23.846	-0.055	-0.055	0.000	0.000	0.000	0.000
291	A	4783	LEU	0	-0.042	-0.006	21.281	0.008	0.008	0.000	0.000	0.000	0.000
292	A	4784	PRO	0	0.027	0.023	22.009	0.009	0.009	0.000	0.000	0.000	0.000
293	A	4785	CYS	0	-0.009	-0.009	17.255	0.013	0.013	0.000	0.000	0.000	0.000
294	A	4786	PRO	0	-0.020	-0.002	17.715	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	4787	GLU	-1	-0.841	-0.918	17.635	0.325	0.325	0.000	0.000	0.000	0.000
296	A	4788	GLY	0	-0.050	-0.021	17.083	0.051	0.051	0.000	0.000	0.000	0.000
297	A	4789	LEU	0	-0.046	-0.029	12.626	0.023	0.023	0.000	0.000	0.000	0.000
298	A	4790	ASP	-1	-0.841	-0.895	9.172	1.718	1.718	0.000	0.000	0.000	0.000

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