FMO DATABASE

FMODB ID: 6GNGZ

Calculation Name: 4Q20-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q20

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RQQ9

Base Structure: X-ray

Registration Date: 2023-09-26

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	233
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2556712.552959
FMO2-HF: Nuclear repulsion	2469410.233048
FMO2-HF: Total energy	-87302.319911
FMO2-MP2: Total energy	-87559.464624

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:526:ALA)

Summations of interaction energy for fragment #1(A:526:ALA)

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.
-26.356	-17.931	4.025	-5.682	-6.767	-0.008

Interaction energy analysis for fragmet #1(A:526:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.008

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	528	ALA	0	0.036	0.011	3.151	-0.714	0.771	0.017	-0.648	-0.853	0.001
4	A	529	ASP	-1	-0.844	-0.926	2.367	-11.212	-7.901	2.751	-2.773	-3.290	-0.036
5	A	530	ARG	1	0.913	0.948	2.540	-15.687	-12.179	1.258	-2.255	-2.511	0.027
6	A	531	SER	0	-0.021	0.000	5.334	0.491	0.612	-0.001	-0.006	-0.113	0.000
7	A	532	ALA	0	0.031	0.011	7.710	0.303	0.303	0.000	0.000	0.000	0.000
8	A	533	ALA	0	0.015	0.015	7.794	0.234	0.234	0.000	0.000	0.000	0.000
9	A	534	LEU	0	-0.013	-0.006	9.490	0.191	0.191	0.000	0.000	0.000	0.000
10	A	535	ALA	0	-0.008	-0.005	11.595	0.087	0.087	0.000	0.000	0.000	0.000
11	A	536	GLU	-1	-0.844	-0.921	12.707	-0.353	-0.353	0.000	0.000	0.000	0.000
12	A	537	ALA	0	0.022	0.011	13.716	0.061	0.061	0.000	0.000	0.000	0.000
13	A	538	GLU	-1	-0.815	-0.896	15.497	-0.077	-0.077	0.000	0.000	0.000	0.000
14	A	539	ARG	1	0.808	0.901	17.282	0.313	0.313	0.000	0.000	0.000	0.000
15	A	540	LEU	0	0.062	0.032	17.669	0.025	0.025	0.000	0.000	0.000	0.000
16	A	541	LYS	1	0.866	0.953	20.009	0.099	0.099	0.000	0.000	0.000	0.000
17	A	542	ARG	1	0.817	0.867	19.006	0.201	0.201	0.000	0.000	0.000	0.000
18	A	543	ASP	-1	-0.850	-0.909	23.099	-0.178	-0.178	0.000	0.000	0.000	0.000
19	A	544	PHE	0	0.008	0.019	24.473	0.011	0.011	0.000	0.000	0.000	0.000
20	A	545	VAL	0	-0.002	-0.011	25.809	0.010	0.010	0.000	0.000	0.000	0.000
21	A	546	GLY	0	-0.002	-0.003	27.423	0.008	0.008	0.000	0.000	0.000	0.000
22	A	547	ASN	0	-0.030	-0.024	27.803	0.008	0.008	0.000	0.000	0.000	0.000
23	A	548	VAL	0	0.058	0.029	30.342	0.006	0.006	0.000	0.000	0.000	0.000
24	A	549	SER	0	-0.001	0.000	31.743	0.006	0.006	0.000	0.000	0.000	0.000
25	A	550	TYR	0	-0.038	-0.014	33.412	0.004	0.004	0.000	0.000	0.000	0.000
26	A	551	GLU	-1	-0.820	-0.909	35.079	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	552	LEU	0	-0.023	0.000	35.141	0.005	0.005	0.000	0.000	0.000	0.000
28	A	553	ARG	1	0.918	0.936	33.848	0.059	0.059	0.000	0.000	0.000	0.000
29	A	554	THR	0	0.008	0.012	38.874	0.002	0.002	0.000	0.000	0.000	0.000
30	A	555	PRO	0	-0.004	-0.003	40.861	0.002	0.002	0.000	0.000	0.000	0.000
31	A	556	LEU	0	0.018	0.012	41.749	0.003	0.003	0.000	0.000	0.000	0.000
32	A	557	THR	0	-0.007	-0.007	42.995	0.002	0.002	0.000	0.000	0.000	0.000
33	A	558	THR	0	-0.026	-0.008	45.563	0.001	0.001	0.000	0.000	0.000	0.000
34	A	559	ILE	0	-0.002	0.005	45.896	0.002	0.002	0.000	0.000	0.000	0.000
35	A	560	ILE	0	0.014	0.029	46.803	0.002	0.002	0.000	0.000	0.000	0.000
36	A	561	GLY	0	0.043	0.025	49.592	0.001	0.001	0.000	0.000	0.000	0.000
37	A	562	TYR	0	-0.019	-0.025	51.529	0.001	0.001	0.000	0.000	0.000	0.000
38	A	563	SER	0	-0.041	-0.043	51.936	0.002	0.002	0.000	0.000	0.000	0.000
39	A	564	GLU	-1	-0.783	-0.873	52.372	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	565	LEU	0	-0.084	-0.042	55.514	0.001	0.001	0.000	0.000	0.000	0.000
41	A	566	LEU	0	-0.081	-0.045	56.766	0.001	0.001	0.000	0.000	0.000	0.000
42	A	567	GLU	-1	-0.959	-0.964	57.459	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	568	ARG	1	0.791	0.891	55.655	0.019	0.019	0.000	0.000	0.000	0.000
44	A	569	ALA	0	-0.036	-0.032	62.260	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	570	ASP	-1	-0.901	-0.933	64.291	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	571	GLY	0	-0.034	-0.026	67.505	0.000	0.000	0.000	0.000	0.000	0.000
47	A	572	ILE	0	0.035	0.008	64.911	0.000	0.000	0.000	0.000	0.000	0.000
48	A	573	SER	0	-0.044	-0.007	65.539	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	574	GLU	-1	-0.729	-0.855	65.299	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	575	ARG	1	0.904	0.966	61.670	0.017	0.017	0.000	0.000	0.000	0.000
51	A	576	GLY	0	0.058	0.030	61.532	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	577	ARG	1	0.859	0.898	60.655	0.016	0.016	0.000	0.000	0.000	0.000
53	A	578	ASN	0	-0.013	-0.025	59.286	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	579	HIS	0	0.014	0.017	56.899	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	580	VAL	0	0.037	0.020	55.750	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	581	ALA	0	-0.042	-0.016	55.355	0.000	0.000	0.000	0.000	0.000	0.000
57	A	582	ALA	0	0.037	0.029	52.947	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	583	VAL	0	-0.002	-0.003	51.412	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	584	ARG	1	0.795	0.852	50.661	0.024	0.024	0.000	0.000	0.000	0.000
60	A	585	ALA	0	0.031	0.033	50.524	0.000	0.000	0.000	0.000	0.000	0.000
61	A	586	ALA	0	-0.026	-0.007	47.126	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	587	ALA	0	0.018	-0.004	45.867	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	588	THR	0	-0.019	-0.027	46.036	0.001	0.001	0.000	0.000	0.000	0.000
64	A	589	GLN	0	-0.042	-0.026	42.920	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	590	LEU	0	0.004	0.020	40.301	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	591	ALA	0	-0.015	-0.013	41.094	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	592	ARG	1	0.914	0.948	41.829	0.033	0.033	0.000	0.000	0.000	0.000
68	A	593	SER	0	0.022	0.004	37.720	0.000	0.000	0.000	0.000	0.000	0.000
69	A	594	ILE	0	-0.048	-0.033	37.080	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	595	ASP	-1	-0.901	-0.948	37.202	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	596	ASP	-1	-0.834	-0.909	36.614	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	597	VAL	0	-0.059	-0.032	32.571	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	598	LEU	0	-0.025	-0.007	32.831	0.000	0.000	0.000	0.000	0.000	0.000
74	A	599	ASP	-1	-0.728	-0.846	34.477	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	600	MET	0	-0.043	-0.017	30.846	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	601	ALA	0	0.002	0.007	29.734	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	602	GLN	0	0.016	0.004	30.290	0.002	0.002	0.000	0.000	0.000	0.000
78	A	603	ILE	0	-0.007	-0.012	31.745	0.002	0.002	0.000	0.000	0.000	0.000
79	A	604	ASP	-1	-0.806	-0.858	27.106	-0.076	-0.076	0.000	0.000	0.000	0.000
80	A	605	ALA	0	-0.058	-0.016	27.627	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	606	GLY	0	-0.034	-0.011	28.973	0.006	0.006	0.000	0.000	0.000	0.000
82	A	607	GLU	-1	-0.980	-0.996	31.538	0.006	0.006	0.000	0.000	0.000	0.000
83	A	608	MET	0	-0.090	-0.030	34.098	0.001	0.001	0.000	0.000	0.000	0.000
84	A	609	ALA	0	-0.017	-0.007	36.810	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	610	LEU	0	-0.023	-0.013	39.467	0.001	0.001	0.000	0.000	0.000	0.000
86	A	611	GLU	-1	-0.963	-0.975	42.589	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	612	ILE	0	-0.067	-0.036	44.441	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	613	GLU	-1	-0.920	-0.963	47.986	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	614	ASP	-1	-0.934	-0.983	51.748	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	615	ILE	0	-0.015	-0.002	50.863	0.000	0.000	0.000	0.000	0.000	0.000
91	A	616	ARG	1	0.878	0.942	54.311	0.016	0.016	0.000	0.000	0.000	0.000
92	A	617	VAL	0	0.041	0.012	53.806	0.000	0.000	0.000	0.000	0.000	0.000
93	A	618	SER	0	0.062	0.011	55.739	0.000	0.000	0.000	0.000	0.000	0.000
94	A	619	ASP	-1	-0.861	-0.927	57.428	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	620	LEU	0	0.029	0.028	50.347	0.000	0.000	0.000	0.000	0.000	0.000
96	A	621	LEU	0	-0.026	-0.024	53.093	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	622	LEU	0	0.001	0.001	55.212	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	623	ASN	0	-0.043	-0.035	54.718	0.000	0.000	0.000	0.000	0.000	0.000
99	A	624	ALA	0	-0.002	-0.002	51.675	0.000	0.000	0.000	0.000	0.000	0.000
100	A	625	GLN	0	-0.046	-0.025	53.261	0.000	0.000	0.000	0.000	0.000	0.000
101	A	626	GLU	-1	-0.904	-0.949	56.110	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	627	ARG	1	0.792	0.872	50.452	0.025	0.025	0.000	0.000	0.000	0.000
103	A	628	ALA	0	-0.003	0.006	52.035	0.000	0.000	0.000	0.000	0.000	0.000
104	A	629	LEU	0	0.015	0.011	53.710	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	630	LYS	1	0.959	0.966	56.227	0.018	0.018	0.000	0.000	0.000	0.000
106	A	631	ASP	-1	-0.750	-0.855	52.087	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	632	ALA	0	0.012	0.021	54.215	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	633	GLN	0	-0.021	-0.009	55.879	0.000	0.000	0.000	0.000	0.000	0.000
109	A	634	LEU	0	-0.061	-0.020	53.752	0.000	0.000	0.000	0.000	0.000	0.000
110	A	635	GLY	0	0.011	0.009	54.841	0.000	0.000	0.000	0.000	0.000	0.000
111	A	636	GLY	0	-0.007	-0.002	55.751	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	637	VAL	0	-0.033	-0.008	54.461	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	638	THR	0	-0.033	-0.012	57.758	0.002	0.002	0.000	0.000	0.000	0.000
114	A	639	LEU	0	0.006	0.001	53.855	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	640	ALA	0	-0.031	-0.010	57.621	0.002	0.002	0.000	0.000	0.000	0.000
116	A	641	VAL	0	0.018	0.006	57.186	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	642	GLU	-1	-0.884	-0.939	58.325	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	643	CYS	0	-0.052	-0.033	58.085	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	644	GLU	-1	-0.888	-0.919	59.809	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	645	GLU	-1	-0.924	-0.980	61.500	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	646	ASP	-1	-0.977	-0.984	61.673	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	647	VAL	0	-0.003	0.003	56.523	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	648	GLY	0	0.018	0.010	58.040	0.000	0.000	0.000	0.000	0.000	0.000
124	A	649	LEU	0	-0.034	-0.028	56.788	0.000	0.000	0.000	0.000	0.000	0.000
125	A	650	ILE	0	0.007	0.007	50.205	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	651	ARG	1	0.899	0.957	50.673	0.018	0.018	0.000	0.000	0.000	0.000
127	A	652	GLY	0	0.002	-0.005	47.375	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	653	ASP	-1	-0.762	-0.872	44.424	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	654	GLY	0	0.111	0.033	47.006	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	655	LYS	1	0.906	0.954	42.586	0.018	0.018	0.000	0.000	0.000	0.000
131	A	656	ARG	1	0.815	0.880	39.763	0.023	0.023	0.000	0.000	0.000	0.000
132	A	657	LEU	0	0.035	0.031	44.349	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	658	ALA	0	-0.011	-0.006	46.693	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	659	GLN	0	0.005	0.005	40.808	0.000	0.000	0.000	0.000	0.000	0.000
135	A	660	THR	0	-0.007	-0.009	43.020	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	661	LEU	0	0.016	0.000	44.360	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	662	ASP	-1	-0.813	-0.870	46.638	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	663	HIS	1	0.722	0.839	40.614	0.041	0.041	0.000	0.000	0.000	0.000
139	A	664	LEU	0	0.010	0.006	43.553	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	665	VAL	0	0.056	0.022	45.823	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	666	GLU	-1	-0.844	-0.905	46.016	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	667	ASN	0	-0.050	-0.023	42.822	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	668	ALA	0	0.034	0.026	45.286	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	669	LEU	0	-0.015	-0.010	48.550	0.000	0.000	0.000	0.000	0.000	0.000
145	A	670	ARG	1	0.899	0.949	43.115	0.048	0.048	0.000	0.000	0.000	0.000
146	A	671	GLN	0	-0.026	-0.007	44.796	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	672	THR	0	-0.003	-0.019	48.338	0.000	0.000	0.000	0.000	0.000	0.000
148	A	673	PRO	0	-0.057	-0.008	52.188	0.001	0.001	0.000	0.000	0.000	0.000
149	A	674	PRO	0	0.026	0.008	54.532	0.001	0.001	0.000	0.000	0.000	0.000
150	A	675	GLY	0	-0.040	-0.027	57.810	0.000	0.000	0.000	0.000	0.000	0.000
151	A	676	GLY	0	-0.033	-0.003	56.788	0.000	0.000	0.000	0.000	0.000	0.000
152	A	677	ARG	1	0.861	0.902	56.867	0.033	0.033	0.000	0.000	0.000	0.000
153	A	678	VAL	0	0.022	0.011	52.100	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	679	THR	0	-0.022	-0.016	54.297	0.002	0.002	0.000	0.000	0.000	0.000
155	A	680	LEU	0	-0.011	0.011	52.619	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	681	SER	0	0.036	0.011	53.772	0.002	0.002	0.000	0.000	0.000	0.000
157	A	682	ALA	0	0.010	-0.002	53.522	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	683	ARG	1	0.952	0.980	53.956	0.039	0.039	0.000	0.000	0.000	0.000
159	A	684	ARG	1	0.840	0.913	54.319	0.024	0.024	0.000	0.000	0.000	0.000
160	A	685	ALA	0	-0.020	-0.021	54.673	0.001	0.001	0.000	0.000	0.000	0.000
161	A	686	LEU	0	-0.049	-0.033	52.812	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	687	GLY	0	0.030	0.029	52.161	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	688	GLU	-1	-0.837	-0.892	48.370	-0.046	-0.046	0.000	0.000	0.000	0.000
164	A	689	VAL	0	-0.002	-0.009	50.540	0.001	0.001	0.000	0.000	0.000	0.000
165	A	690	ARG	1	0.792	0.878	49.662	0.043	0.043	0.000	0.000	0.000	0.000
166	A	691	LEU	0	0.002	-0.003	48.627	0.002	0.002	0.000	0.000	0.000	0.000
167	A	692	ASP	-1	-0.797	-0.861	48.963	-0.047	-0.047	0.000	0.000	0.000	0.000
168	A	693	VAL	0	0.006	-0.003	48.440	0.002	0.002	0.000	0.000	0.000	0.000
169	A	694	SER	0	-0.009	0.000	49.406	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	695	ASP	-1	-0.790	-0.908	48.823	-0.049	-0.049	0.000	0.000	0.000	0.000
171	A	696	THR	0	0.002	0.006	52.352	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	697	GLY	0	-0.022	-0.023	51.121	0.001	0.001	0.000	0.000	0.000	0.000
173	A	698	ARG	1	0.798	0.894	44.197	0.066	0.066	0.000	0.000	0.000	0.000
174	A	699	GLY	0	0.021	0.026	47.604	0.000	0.000	0.000	0.000	0.000	0.000
175	A	700	VAL	0	-0.021	-0.023	41.133	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	701	PRO	0	-0.025	-0.007	40.678	0.000	0.000	0.000	0.000	0.000	0.000
177	A	702	PHE	0	0.070	0.011	38.722	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	703	HIS	0	0.006	0.002	35.908	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	704	VAL	0	-0.011	-0.013	35.832	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	705	GLN	0	-0.065	-0.035	37.193	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	706	ALA	0	-0.013	-0.001	34.702	0.003	0.003	0.000	0.000	0.000	0.000
182	A	707	HIS	0	-0.050	-0.021	29.860	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	708	ILE	0	-0.001	0.004	34.161	0.001	0.001	0.000	0.000	0.000	0.000
184	A	709	PHE	0	-0.027	-0.025	35.442	0.004	0.004	0.000	0.000	0.000	0.000
185	A	710	ASP	-1	-0.874	-0.919	30.496	-0.129	-0.129	0.000	0.000	0.000	0.000
186	A	711	ARG	1	0.738	0.805	28.214	0.093	0.093	0.000	0.000	0.000	0.000
187	A	712	PHE	0	-0.053	-0.030	28.837	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	713	VAL	0	0.017	0.044	31.685	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	714	GLY	0	0.008	-0.014	33.345	0.008	0.008	0.000	0.000	0.000	0.000
190	A	715	ARG	1	0.836	0.905	35.042	0.075	0.075	0.000	0.000	0.000	0.000
191	A	716	ASP	-1	-0.806	-0.870	38.847	-0.072	-0.072	0.000	0.000	0.000	0.000
192	A	717	ARG	1	0.842	0.931	41.357	0.052	0.052	0.000	0.000	0.000	0.000
193	A	718	GLY	0	0.044	0.008	41.946	0.004	0.004	0.000	0.000	0.000	0.000
194	A	719	GLY	0	-0.022	0.002	38.235	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	720	PRO	0	0.002	0.005	37.180	0.004	0.004	0.000	0.000	0.000	0.000
196	A	721	GLY	0	0.040	0.026	35.198	0.003	0.003	0.000	0.000	0.000	0.000
197	A	722	LEU	0	0.040	0.007	31.113	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	723	GLY	0	0.036	0.019	35.112	0.001	0.001	0.000	0.000	0.000	0.000
199	A	724	LEU	0	-0.019	-0.021	37.722	0.002	0.002	0.000	0.000	0.000	0.000
200	A	725	ALA	0	0.014	0.017	32.972	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	726	LEU	0	0.002	0.007	35.070	0.000	0.000	0.000	0.000	0.000	0.000
202	A	727	VAL	0	-0.007	-0.006	36.963	0.003	0.003	0.000	0.000	0.000	0.000
203	A	728	LYS	1	0.896	0.961	32.781	0.096	0.096	0.000	0.000	0.000	0.000
204	A	729	ALA	0	0.026	0.016	34.263	0.001	0.001	0.000	0.000	0.000	0.000
205	A	730	LEU	0	0.017	0.003	36.028	0.004	0.004	0.000	0.000	0.000	0.000
206	A	731	VAL	0	-0.006	0.001	39.419	0.003	0.003	0.000	0.000	0.000	0.000
207	A	732	GLU	-1	-0.899	-0.965	35.030	-0.076	-0.076	0.000	0.000	0.000	0.000
208	A	733	LEU	0	-0.048	-0.005	36.090	0.001	0.001	0.000	0.000	0.000	0.000
209	A	734	HIS	0	-0.049	-0.030	38.784	0.006	0.006	0.000	0.000	0.000	0.000
210	A	735	GLY	0	-0.023	0.001	40.697	0.002	0.002	0.000	0.000	0.000	0.000
211	A	736	GLY	0	-0.003	-0.004	41.672	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	737	TRP	0	-0.009	-0.010	40.072	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	738	VAL	0	0.000	0.003	39.140	0.004	0.004	0.000	0.000	0.000	0.000
214	A	739	ALA	0	-0.026	-0.016	40.812	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	740	LEU	0	-0.010	-0.008	41.403	0.003	0.003	0.000	0.000	0.000	0.000
216	A	741	GLU	-1	-0.969	-0.971	43.699	-0.056	-0.056	0.000	0.000	0.000	0.000
217	A	742	SER	0	0.002	-0.019	44.954	0.001	0.001	0.000	0.000	0.000	0.000
218	A	743	GLU	-1	-0.773	-0.886	46.780	-0.060	-0.060	0.000	0.000	0.000	0.000
219	A	744	PRO	0	-0.091	-0.027	46.033	0.002	0.002	0.000	0.000	0.000	0.000
220	A	745	GLY	0	0.016	0.000	48.588	0.002	0.002	0.000	0.000	0.000	0.000
221	A	746	ASN	0	-0.102	-0.066	51.490	0.004	0.004	0.000	0.000	0.000	0.000
222	A	747	GLY	0	0.038	0.048	51.168	0.001	0.001	0.000	0.000	0.000	0.000
223	A	748	SER	0	-0.022	-0.026	46.736	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	749	THR	0	0.012	0.011	47.967	0.004	0.004	0.000	0.000	0.000	0.000
225	A	750	PHE	0	0.000	0.013	41.552	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	751	THR	0	-0.014	-0.028	45.601	0.002	0.002	0.000	0.000	0.000	0.000
227	A	752	CYS	0	-0.060	-0.017	44.716	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	753	HIS	1	0.818	0.881	44.676	0.054	0.054	0.000	0.000	0.000	0.000
229	A	754	LEU	0	0.044	0.014	44.904	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	755	PRO	0	0.042	0.028	44.947	0.001	0.001	0.000	0.000	0.000	0.000
231	A	756	GLU	-1	-0.848	-0.909	48.078	-0.027	-0.027	0.000	0.000	0.000	0.000
232	A	757	THR	0	-0.038	-0.017	49.086	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	758	GLN	0	-0.029	-0.010	50.809	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:526:ALA)