FMO DATABASE

FMODB ID: 6NM5Z

Calculation Name: 4Y5J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y5J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VEZ3

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	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2646911.5641
FMO2-HF: Nuclear repulsion	2559599.309496
FMO2-HF: Total energy	-87312.254604
FMO2-MP2: Total energy	-87568.134187

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:592:ILE)

Summations of interaction energy for fragment #1(A:592:ILE)

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.
-9.49	-3.1	4.065	-2.985	-7.469	-0.012

Interaction energy analysis for fragmet #1(A:592:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.022

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	594	PRO	0	0.043	0.036	3.604	-0.609	1.052	-0.009	-0.718	-0.935	0.002
4	A	595	ALA	0	0.056	-0.001	5.896	0.455	0.455	0.000	0.000	0.000	0.000
5	A	596	GLU	-1	-0.865	-0.928	8.124	-0.242	-0.242	0.000	0.000	0.000	0.000
6	A	597	ILE	0	0.011	0.012	7.632	0.105	0.105	0.000	0.000	0.000	0.000
7	A	598	LEU	0	-0.048	-0.024	4.756	-0.034	0.053	-0.001	-0.004	-0.081	0.000
8	A	599	ASN	0	-0.005	-0.012	9.158	0.118	0.118	0.000	0.000	0.000	0.000
9	A	600	GLY	0	0.046	0.026	12.373	0.001	0.001	0.000	0.000	0.000	0.000
10	A	601	LEU	0	-0.013	-0.020	8.854	0.005	0.005	0.000	0.000	0.000	0.000
11	A	602	VAL	0	-0.082	-0.048	13.055	0.021	0.021	0.000	0.000	0.000	0.000
12	A	603	ASP	-1	-0.832	-0.882	15.524	0.059	0.059	0.000	0.000	0.000	0.000
13	A	604	SER	0	0.028	0.022	18.156	0.001	0.001	0.000	0.000	0.000	0.000
14	A	605	ASN	0	0.014	-0.004	21.677	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	606	TRP	0	0.050	0.001	20.416	0.001	0.001	0.000	0.000	0.000	0.000
16	A	607	LYS	1	0.934	0.966	20.372	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	608	ASN	0	0.002	-0.005	17.802	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	609	ARG	1	0.760	0.882	15.739	-0.170	-0.170	0.000	0.000	0.000	0.000
19	A	610	LEU	0	-0.032	-0.010	15.605	0.003	0.003	0.000	0.000	0.000	0.000
20	A	611	ALA	0	0.040	0.033	16.609	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	612	ALA	0	-0.001	-0.003	12.096	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	613	VAL	0	-0.031	-0.021	11.572	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	614	GLU	-1	-0.888	-0.952	12.559	-0.102	-0.102	0.000	0.000	0.000	0.000
24	A	615	GLN	0	-0.062	-0.030	10.716	0.048	0.048	0.000	0.000	0.000	0.000
25	A	616	LEU	0	-0.016	-0.020	6.111	-0.048	-0.048	0.000	0.000	0.000	0.000
26	A	617	LEU	0	-0.051	-0.037	9.591	-0.065	-0.065	0.000	0.000	0.000	0.000
27	A	618	GLY	0	-0.021	-0.005	12.275	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	619	GLU	-1	-0.867	-0.939	7.234	-1.145	-1.145	0.000	0.000	0.000	0.000
29	A	620	ILE	0	-0.043	-0.017	6.873	-0.133	-0.133	0.000	0.000	0.000	0.000
30	A	621	SER	0	0.007	0.002	8.371	0.024	0.024	0.000	0.000	0.000	0.000
31	A	622	GLY	0	-0.010	0.014	8.895	0.084	0.084	0.000	0.000	0.000	0.000
32	A	623	PHE	0	-0.025	0.002	2.655	-2.021	-0.337	0.555	-0.690	-1.549	-0.008
33	A	624	ASP	-1	-0.812	-0.920	5.081	-0.175	-0.175	0.000	0.000	0.000	0.000
34	A	625	ALA	0	0.014	-0.008	6.946	0.137	0.137	0.000	0.000	0.000	0.000
35	A	626	LYS	1	0.864	0.926	9.292	0.270	0.270	0.000	0.000	0.000	0.000
36	A	627	GLN	0	0.032	0.035	2.480	-2.861	-0.932	0.547	-0.948	-1.529	-0.006
37	A	628	ALA	0	-0.003	-0.009	7.358	0.075	0.075	0.000	0.000	0.000	0.000
38	A	629	GLY	0	-0.001	-0.003	7.031	0.115	0.115	0.000	0.000	0.000	0.000
39	A	630	ILE	0	0.019	0.017	2.472	0.204	-0.016	1.819	-0.271	-1.327	-0.001
40	A	631	SER	0	0.084	0.035	4.702	0.102	0.172	-0.001	-0.002	-0.067	0.000
41	A	632	GLN	0	-0.031	-0.023	7.444	0.077	0.077	0.000	0.000	0.000	0.000
42	A	633	ILE	0	-0.007	-0.002	2.516	-0.719	-0.190	1.031	-0.228	-1.332	0.001
43	A	634	LEU	0	0.026	0.018	3.102	-0.378	0.257	0.125	-0.122	-0.638	0.000
44	A	635	ILE	0	0.023	0.010	4.860	-0.019	-0.004	-0.001	-0.002	-0.011	0.000
45	A	636	ARG	1	0.921	0.955	7.525	-0.840	-0.840	0.000	0.000	0.000	0.000
46	A	637	THR	0	-0.057	-0.014	5.352	0.215	0.215	0.000	0.000	0.000	0.000
47	A	638	ILE	0	-0.016	-0.003	8.004	-0.128	-0.128	0.000	0.000	0.000	0.000
48	A	639	SER	0	-0.040	-0.023	10.992	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	640	GLY	0	-0.017	-0.005	11.665	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	641	ARG	1	0.867	0.945	9.067	-1.027	-1.027	0.000	0.000	0.000	0.000
51	A	642	LYS	1	0.954	0.987	13.956	-0.413	-0.413	0.000	0.000	0.000	0.000
52	A	643	PRO	0	0.046	0.006	16.650	0.021	0.021	0.000	0.000	0.000	0.000
53	A	644	GLY	0	0.015	0.022	15.215	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	645	LEU	0	0.049	0.004	15.401	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	646	LYS	1	0.832	0.906	18.120	-0.264	-0.264	0.000	0.000	0.000	0.000
56	A	647	GLU	-1	-0.772	-0.864	18.302	0.165	0.165	0.000	0.000	0.000	0.000
57	A	648	MET	0	0.014	0.025	20.979	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	649	ASN	0	-0.014	-0.004	21.997	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	650	PHE	0	0.083	0.022	22.315	0.005	0.005	0.000	0.000	0.000	0.000
60	A	651	GLN	0	0.012	0.009	21.703	0.003	0.003	0.000	0.000	0.000	0.000
61	A	652	VAL	0	0.014	-0.002	17.213	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	653	LEU	0	0.005	0.002	17.893	0.011	0.011	0.000	0.000	0.000	0.000
63	A	654	LYS	1	0.859	0.931	18.401	0.011	0.011	0.000	0.000	0.000	0.000
64	A	655	PHE	0	0.063	0.015	16.444	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	656	LYS	1	0.835	0.917	13.949	-0.255	-0.255	0.000	0.000	0.000	0.000
66	A	657	LEU	0	-0.022	-0.014	14.036	0.017	0.017	0.000	0.000	0.000	0.000
67	A	658	ASP	-1	-0.746	-0.844	15.719	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	659	ILE	0	-0.009	0.013	9.465	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	660	ILE	0	-0.032	-0.021	11.428	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	661	ARG	1	0.814	0.884	12.567	0.032	0.032	0.000	0.000	0.000	0.000
71	A	662	SER	0	0.008	-0.004	12.080	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	663	VAL	0	-0.040	-0.009	7.774	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	664	ALA	0	-0.050	-0.034	10.348	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	665	GLU	-1	-0.861	-0.919	13.375	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	666	ASN	0	-0.052	-0.028	11.070	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	667	TYR	0	-0.061	-0.032	7.509	-0.051	-0.051	0.000	0.000	0.000	0.000
77	A	668	PRO	0	-0.008	-0.002	10.704	0.035	0.035	0.000	0.000	0.000	0.000
78	A	669	LEU	0	0.010	0.016	11.534	0.052	0.052	0.000	0.000	0.000	0.000
79	A	670	THR	0	0.010	0.008	13.212	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	671	THR	0	0.073	0.017	15.217	0.017	0.017	0.000	0.000	0.000	0.000
81	A	672	THR	0	0.012	0.009	15.092	0.001	0.001	0.000	0.000	0.000	0.000
82	A	673	THR	0	0.001	-0.007	10.688	0.056	0.056	0.000	0.000	0.000	0.000
83	A	674	VAL	0	0.005	0.017	13.718	0.007	0.007	0.000	0.000	0.000	0.000
84	A	675	ASP	-1	-0.798	-0.883	16.572	0.168	0.168	0.000	0.000	0.000	0.000
85	A	676	LEU	0	-0.082	-0.020	12.909	0.006	0.006	0.000	0.000	0.000	0.000
86	A	677	VAL	0	0.027	0.000	13.755	0.009	0.009	0.000	0.000	0.000	0.000
87	A	678	ILE	0	0.012	0.014	16.952	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	679	ASN	0	0.027	0.014	19.730	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	680	GLU	-1	-0.798	-0.885	19.083	0.236	0.236	0.000	0.000	0.000	0.000
90	A	681	ILE	0	-0.015	-0.006	16.926	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	682	ILE	0	0.024	0.011	20.958	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	683	GLU	-1	-0.891	-0.943	24.334	0.136	0.136	0.000	0.000	0.000	0.000
93	A	684	LYS	1	0.759	0.876	21.851	-0.159	-0.159	0.000	0.000	0.000	0.000
94	A	685	LEU	0	0.017	0.017	24.862	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	686	ALA	0	-0.041	-0.021	27.010	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	687	ASP	-1	-0.858	-0.913	25.944	0.065	0.065	0.000	0.000	0.000	0.000
97	A	688	ALA	0	0.011	-0.005	28.464	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	689	LYS	1	0.866	0.943	27.332	-0.033	-0.033	0.000	0.000	0.000	0.000
99	A	690	ASN	0	-0.050	-0.045	23.085	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	691	GLY	0	0.053	0.050	23.971	0.004	0.004	0.000	0.000	0.000	0.000
101	A	692	ALA	0	-0.004	-0.013	25.376	0.002	0.002	0.000	0.000	0.000	0.000
102	A	693	ALA	0	0.027	0.012	20.797	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	694	ALA	0	0.008	0.006	20.684	0.005	0.005	0.000	0.000	0.000	0.000
104	A	695	ALA	0	-0.005	-0.011	21.688	0.006	0.006	0.000	0.000	0.000	0.000
105	A	696	ASP	-1	-0.841	-0.929	21.483	0.014	0.014	0.000	0.000	0.000	0.000
106	A	697	VAL	0	-0.048	-0.013	16.604	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	698	LEU	0	-0.015	0.007	18.883	0.005	0.005	0.000	0.000	0.000	0.000
108	A	699	SER	0	0.025	0.007	21.289	0.003	0.003	0.000	0.000	0.000	0.000
109	A	700	ALA	0	0.048	0.036	17.108	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	701	PHE	0	0.011	-0.020	14.367	0.006	0.006	0.000	0.000	0.000	0.000
111	A	702	ALA	0	-0.035	-0.008	18.447	0.002	0.002	0.000	0.000	0.000	0.000
112	A	703	GLU	-1	-0.814	-0.903	20.210	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	704	ALA	0	-0.006	0.018	15.905	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	705	THR	0	-0.070	-0.035	17.455	0.012	0.012	0.000	0.000	0.000	0.000
115	A	706	LYS	1	0.913	0.930	19.866	-0.053	-0.053	0.000	0.000	0.000	0.000
116	A	707	LEU	0	0.048	0.038	23.562	0.009	0.009	0.000	0.000	0.000	0.000
117	A	708	GLU	-1	-0.854	-0.940	25.823	0.058	0.058	0.000	0.000	0.000	0.000
118	A	709	TYR	0	-0.068	-0.050	20.965	0.000	0.000	0.000	0.000	0.000	0.000
119	A	710	VAL	0	-0.012	0.000	21.261	0.008	0.008	0.000	0.000	0.000	0.000
120	A	711	VAL	0	0.044	0.016	23.998	0.004	0.004	0.000	0.000	0.000	0.000
121	A	712	GLY	0	0.028	0.028	27.645	0.001	0.001	0.000	0.000	0.000	0.000
122	A	713	LYS	1	0.834	0.905	22.200	-0.149	-0.149	0.000	0.000	0.000	0.000
123	A	714	VAL	0	-0.016	-0.016	24.697	0.004	0.004	0.000	0.000	0.000	0.000
124	A	715	LEU	0	-0.002	-0.007	26.925	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	716	SER	0	-0.041	-0.019	28.600	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	717	PHE	0	0.023	0.002	26.168	0.001	0.001	0.000	0.000	0.000	0.000
127	A	718	ALA	0	-0.020	-0.016	28.786	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	719	PHE	0	-0.030	-0.019	30.956	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	720	GLU	-1	-0.908	-0.929	29.298	0.106	0.106	0.000	0.000	0.000	0.000
130	A	721	GLN	0	-0.009	0.000	29.449	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	722	LYS	1	0.906	0.939	32.017	-0.081	-0.081	0.000	0.000	0.000	0.000
132	A	723	SER	0	0.005	0.012	32.741	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	724	PRO	0	0.001	-0.020	34.157	0.000	0.000	0.000	0.000	0.000	0.000
134	A	725	LYS	1	0.882	0.938	33.110	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	726	VAL	0	0.034	0.022	28.919	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	727	GLN	0	0.015	0.010	31.275	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	728	SER	0	0.015	0.001	33.609	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	729	GLU	-1	-0.818	-0.877	30.375	0.037	0.037	0.000	0.000	0.000	0.000
139	A	730	ALA	0	0.020	0.016	29.447	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	731	PHE	0	-0.007	-0.009	30.445	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	732	ASN	0	-0.050	-0.046	32.563	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	733	TRP	0	0.022	0.000	24.306	0.000	0.000	0.000	0.000	0.000	0.000
143	A	734	VAL	0	0.030	0.017	29.417	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	735	ASN	0	0.039	0.032	30.764	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	736	ARG	1	0.855	0.914	25.999	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	737	SER	0	0.004	-0.011	27.703	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	738	ILE	0	0.003	0.001	29.494	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	739	ILE	0	-0.037	-0.011	32.532	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	740	GLU	-1	-0.864	-0.922	27.302	0.007	0.007	0.000	0.000	0.000	0.000
150	A	741	PHE	0	0.028	0.007	23.737	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	742	GLY	0	0.012	0.030	29.722	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	743	PHE	0	0.006	-0.015	32.197	0.004	0.004	0.000	0.000	0.000	0.000
153	A	744	GLN	0	-0.089	-0.041	29.745	0.001	0.001	0.000	0.000	0.000	0.000
154	A	745	LEU	0	-0.004	-0.014	29.869	0.005	0.005	0.000	0.000	0.000	0.000
155	A	746	GLN	0	0.014	0.006	32.892	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	747	PRO	0	0.011	0.005	35.332	0.002	0.002	0.000	0.000	0.000	0.000
157	A	748	LYS	1	0.949	0.968	38.392	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	749	THR	0	0.090	0.049	34.326	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	750	LEU	0	0.052	0.033	33.392	0.001	0.001	0.000	0.000	0.000	0.000
160	A	751	ILE	0	-0.026	-0.022	36.439	0.000	0.000	0.000	0.000	0.000	0.000
161	A	752	GLU	-1	-0.949	-0.980	38.940	0.044	0.044	0.000	0.000	0.000	0.000
162	A	753	ASP	-1	-0.844	-0.916	34.148	0.060	0.060	0.000	0.000	0.000	0.000
163	A	754	VAL	0	-0.002	-0.020	37.064	0.000	0.000	0.000	0.000	0.000	0.000
164	A	755	ARG	1	0.835	0.912	38.897	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	756	LYS	1	0.847	0.923	36.367	-0.059	-0.059	0.000	0.000	0.000	0.000
166	A	757	GLY	0	0.002	0.001	39.150	0.000	0.000	0.000	0.000	0.000	0.000
167	A	758	VAL	0	-0.023	-0.021	39.886	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	759	GLN	0	-0.082	-0.062	43.214	0.000	0.000	0.000	0.000	0.000	0.000
169	A	760	SER	0	0.035	0.043	40.615	0.001	0.001	0.000	0.000	0.000	0.000
170	A	761	THR	0	0.029	0.004	43.292	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	762	ASN	0	0.018	0.006	41.029	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	763	PRO	0	0.040	0.009	42.673	0.000	0.000	0.000	0.000	0.000	0.000
173	A	764	THR	0	0.026	0.014	38.532	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	765	VAL	0	-0.024	-0.010	37.374	0.000	0.000	0.000	0.000	0.000	0.000
175	A	766	ARG	1	0.876	0.958	39.364	-0.032	-0.032	0.000	0.000	0.000	0.000
176	A	767	ALA	0	-0.001	0.003	41.882	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	768	SER	0	0.013	0.003	36.608	0.000	0.000	0.000	0.000	0.000	0.000
178	A	769	ALA	0	0.016	0.011	38.177	0.000	0.000	0.000	0.000	0.000	0.000
179	A	770	ILE	0	-0.022	-0.024	39.396	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	771	GLN	0	-0.027	-0.019	39.594	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	772	MET	0	-0.004	0.019	34.486	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	773	VAL	0	-0.011	-0.006	38.489	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	774	GLY	0	0.032	0.021	41.579	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	775	THR	0	0.007	-0.007	36.256	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	776	MET	0	-0.011	-0.009	37.732	0.000	0.000	0.000	0.000	0.000	0.000
186	A	777	SER	0	-0.059	-0.036	39.762	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	778	MET	0	0.025	0.020	39.003	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	779	TYR	0	-0.035	-0.032	36.009	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	780	MET	0	-0.066	-0.018	39.278	0.001	0.001	0.000	0.000	0.000	0.000
190	A	781	GLY	0	0.028	0.031	42.930	0.000	0.000	0.000	0.000	0.000	0.000
191	A	782	LYS	1	0.999	0.960	46.403	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	783	ALA	0	0.030	0.019	48.026	0.001	0.001	0.000	0.000	0.000	0.000
193	A	784	LEU	0	0.012	0.015	42.504	0.001	0.001	0.000	0.000	0.000	0.000
194	A	785	MET	0	0.014	0.012	46.336	0.002	0.002	0.000	0.000	0.000	0.000
195	A	786	MET	0	0.014	0.007	48.924	0.000	0.000	0.000	0.000	0.000	0.000
196	A	787	PHE	0	-0.064	-0.014	45.423	0.001	0.001	0.000	0.000	0.000	0.000
197	A	788	PHE	0	0.052	0.007	42.668	0.002	0.002	0.000	0.000	0.000	0.000
198	A	789	ASP	-1	-0.811	-0.894	48.755	0.018	0.018	0.000	0.000	0.000	0.000
199	A	790	SER	0	-0.029	-0.002	51.708	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	791	GLU	-1	-0.858	-0.896	47.739	0.032	0.032	0.000	0.000	0.000	0.000
201	A	792	LYS	1	0.973	0.969	51.660	-0.030	-0.030	0.000	0.000	0.000	0.000
202	A	793	PRO	0	0.063	0.027	53.196	0.000	0.000	0.000	0.000	0.000	0.000
203	A	794	ALA	0	0.004	0.010	53.593	0.000	0.000	0.000	0.000	0.000	0.000
204	A	795	LEU	0	0.008	0.007	46.694	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	796	LYS	1	0.860	0.919	49.940	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	797	SER	0	0.014	0.005	51.701	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	798	GLN	0	-0.048	-0.021	47.023	0.000	0.000	0.000	0.000	0.000	0.000
208	A	799	ILE	0	0.005	-0.015	46.168	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	800	GLN	0	-0.027	-0.020	48.118	0.000	0.000	0.000	0.000	0.000	0.000
210	A	801	VAL	0	0.028	0.018	49.650	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	802	GLU	-1	-0.857	-0.915	43.974	0.015	0.015	0.000	0.000	0.000	0.000
212	A	803	PHE	0	-0.001	0.002	46.007	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	804	ASP	-1	-0.880	-0.943	47.646	0.011	0.011	0.000	0.000	0.000	0.000
214	A	805	LYS	1	0.751	0.872	46.668	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	806	ASN	0	-0.024	-0.023	43.174	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	807	VAL	0	-0.020	0.010	45.376	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	808	GLY	0	-0.073	-0.035	47.066	0.000	0.000	0.000	0.000	0.000	0.000
218	A	809	GLU	-1	-0.929	-0.949	44.528	0.002	0.002	0.000	0.000	0.000	0.000
219	A	810	LYS	1	0.912	0.950	42.712	0.003	0.003	0.000	0.000	0.000	0.000
220	A	811	PRO	0	0.006	0.008	38.463	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	812	PRO	0	-0.006	-0.008	35.970	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	813	LYS	1	0.924	0.956	35.234	0.012	0.012	0.000	0.000	0.000	0.000
223	A	814	PRO	0	0.005	0.004	31.119	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	815	VAL	0	-0.035	-0.014	29.340	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	816	ARG	1	0.832	0.923	21.633	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	817	GLY	0	-0.030	-0.026	24.705	0.004	0.004	0.000	0.000	0.000	0.000
227	A	818	VAL	0	-0.062	-0.015	25.097	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:592:ILE)