FMO DATABASE

FMODB ID: JL3L9

Calculation Name: 2XEQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XEQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q86TB9

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3124427.281972
FMO2-HF: Nuclear repulsion	3026360.421207
FMO2-HF: Total energy	-98066.860765
FMO2-MP2: Total energy	-98350.978495

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:515:ASP)

Summations of interaction energy for fragment #1(A:515:ASP)

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.
-197.377	-194.205	2.071	-1.762	-3.482	0.006

Interaction energy analysis for fragmet #1(A:515:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.905 / q_NPA : -0.960

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	517	ASP	-1	-0.887	-0.971	3.168	22.693	24.479	0.048	-0.692	-1.143	0.003
4	A	518	LYS	1	0.880	0.956	2.427	-52.992	-51.927	2.021	-1.029	-2.057	0.003
5	A	519	ARG	1	0.999	0.988	4.208	-52.104	-51.783	0.002	-0.041	-0.282	0.000
6	A	520	ARG	1	0.957	1.001	6.333	-32.346	-32.346	0.000	0.000	0.000	0.000
7	A	521	LYS	1	0.978	0.987	6.839	-30.145	-30.145	0.000	0.000	0.000	0.000
8	A	522	THR	0	0.019	0.013	7.503	-1.992	-1.992	0.000	0.000	0.000	0.000
9	A	523	LEU	0	0.008	-0.008	9.978	-1.926	-1.926	0.000	0.000	0.000	0.000
10	A	524	VAL	0	0.020	0.021	12.345	-1.609	-1.609	0.000	0.000	0.000	0.000
11	A	525	ILE	0	0.020	0.010	12.643	-1.482	-1.482	0.000	0.000	0.000	0.000
12	A	526	ILE	0	-0.015	-0.006	12.794	-1.167	-1.167	0.000	0.000	0.000	0.000
13	A	527	GLU	-1	-0.896	-0.951	16.039	14.932	14.932	0.000	0.000	0.000	0.000
14	A	528	LYS	1	0.898	0.950	16.796	-15.994	-15.994	0.000	0.000	0.000	0.000
15	A	529	THR	0	-0.007	-0.017	17.777	-0.777	-0.777	0.000	0.000	0.000	0.000
16	A	530	TYR	0	0.011	-0.012	20.057	-0.552	-0.552	0.000	0.000	0.000	0.000
17	A	531	SER	0	-0.027	-0.009	21.927	-0.698	-0.698	0.000	0.000	0.000	0.000
18	A	532	LEU	0	0.021	0.016	22.332	-0.427	-0.427	0.000	0.000	0.000	0.000
19	A	533	LEU	0	0.016	0.001	23.788	-0.338	-0.338	0.000	0.000	0.000	0.000
20	A	534	LEU	0	-0.043	-0.023	25.826	-0.356	-0.356	0.000	0.000	0.000	0.000
21	A	535	ASP	-1	-0.843	-0.912	28.094	9.393	9.393	0.000	0.000	0.000	0.000
22	A	536	VAL	0	0.020	-0.006	27.573	-0.368	-0.368	0.000	0.000	0.000	0.000
23	A	537	GLU	-1	-0.899	-0.956	28.287	10.535	10.535	0.000	0.000	0.000	0.000
24	A	538	ASP	-1	-0.833	-0.916	31.660	8.488	8.488	0.000	0.000	0.000	0.000
25	A	539	TYR	0	-0.028	-0.010	33.898	-0.284	-0.284	0.000	0.000	0.000	0.000
26	A	540	GLU	-1	-0.875	-0.957	35.755	8.279	8.279	0.000	0.000	0.000	0.000
27	A	541	ARG	1	0.882	0.951	37.737	-8.263	-8.263	0.000	0.000	0.000	0.000
28	A	542	ARG	1	0.779	0.882	33.193	-9.174	-9.174	0.000	0.000	0.000	0.000
29	A	543	TYR	0	0.082	0.055	39.762	-0.143	-0.143	0.000	0.000	0.000	0.000
30	A	544	LEU	0	-0.021	-0.012	41.545	-0.211	-0.211	0.000	0.000	0.000	0.000
31	A	545	LEU	0	-0.090	-0.027	42.474	-0.174	-0.174	0.000	0.000	0.000	0.000
32	A	546	SER	0	-0.005	0.008	43.403	0.017	0.017	0.000	0.000	0.000	0.000
33	A	547	LEU	0	0.016	-0.003	45.559	-0.125	-0.125	0.000	0.000	0.000	0.000
34	A	548	GLU	-1	-0.957	-0.991	46.723	6.507	6.507	0.000	0.000	0.000	0.000
35	A	549	GLU	-1	-0.851	-0.934	46.781	6.632	6.632	0.000	0.000	0.000	0.000
36	A	550	GLU	-1	-0.912	-0.959	42.959	7.251	7.251	0.000	0.000	0.000	0.000
37	A	551	ARG	1	0.817	0.930	42.237	-6.620	-6.620	0.000	0.000	0.000	0.000
38	A	552	PRO	0	0.012	-0.004	41.699	0.212	0.212	0.000	0.000	0.000	0.000
39	A	553	ALA	0	0.045	0.020	40.373	0.201	0.201	0.000	0.000	0.000	0.000
40	A	554	LEU	0	0.016	0.007	37.832	0.280	0.280	0.000	0.000	0.000	0.000
41	A	555	MET	0	-0.065	-0.036	36.734	0.235	0.235	0.000	0.000	0.000	0.000
42	A	556	ASP	-1	-0.914	-0.958	35.762	8.784	8.784	0.000	0.000	0.000	0.000
43	A	557	ASP	-1	-0.889	-0.943	33.103	9.495	9.495	0.000	0.000	0.000	0.000
44	A	558	ARG	1	0.941	0.979	32.170	-8.707	-8.707	0.000	0.000	0.000	0.000
45	A	559	LYS	1	0.968	0.972	30.934	-8.427	-8.427	0.000	0.000	0.000	0.000
46	A	560	HIS	0	0.010	0.012	29.700	0.529	0.529	0.000	0.000	0.000	0.000
47	A	561	LYS	1	0.908	0.976	27.336	-9.416	-9.416	0.000	0.000	0.000	0.000
48	A	562	ILE	0	-0.025	-0.004	25.973	0.568	0.568	0.000	0.000	0.000	0.000
49	A	563	CYS	0	-0.046	-0.026	25.382	0.418	0.418	0.000	0.000	0.000	0.000
50	A	564	SER	0	0.005	0.005	23.706	0.471	0.471	0.000	0.000	0.000	0.000
51	A	565	MET	0	-0.049	-0.010	21.500	0.757	0.757	0.000	0.000	0.000	0.000
52	A	566	TYR	0	-0.006	0.000	20.382	0.890	0.890	0.000	0.000	0.000	0.000
53	A	567	ASP	-1	-0.874	-0.947	20.185	13.636	13.636	0.000	0.000	0.000	0.000
54	A	568	ASN	0	-0.061	-0.015	17.284	0.949	0.949	0.000	0.000	0.000	0.000
55	A	569	LEU	0	-0.044	-0.022	15.733	1.298	1.298	0.000	0.000	0.000	0.000
56	A	570	ARG	1	0.826	0.917	15.251	-14.231	-14.231	0.000	0.000	0.000	0.000
57	A	571	GLY	0	0.027	-0.003	14.803	0.992	0.992	0.000	0.000	0.000	0.000
58	A	572	LYS	1	0.879	0.970	15.870	-12.765	-12.765	0.000	0.000	0.000	0.000
59	A	573	LEU	0	0.053	0.012	18.698	0.099	0.099	0.000	0.000	0.000	0.000
60	A	574	PRO	0	-0.027	-0.036	20.667	0.376	0.376	0.000	0.000	0.000	0.000
61	A	575	GLY	0	0.032	0.017	19.709	0.105	0.105	0.000	0.000	0.000	0.000
62	A	576	GLN	0	-0.040	0.003	15.570	-0.111	-0.111	0.000	0.000	0.000	0.000
63	A	577	GLU	-1	-0.901	-0.940	18.498	12.170	12.170	0.000	0.000	0.000	0.000
64	A	578	ARG	1	0.894	0.929	17.338	-15.546	-15.546	0.000	0.000	0.000	0.000
65	A	579	PRO	0	-0.012	0.013	16.585	0.388	0.388	0.000	0.000	0.000	0.000
66	A	580	SER	0	0.012	-0.006	12.230	0.384	0.384	0.000	0.000	0.000	0.000
67	A	581	ASP	-1	-0.802	-0.922	13.771	18.290	18.290	0.000	0.000	0.000	0.000
68	A	582	ASP	-1	-0.815	-0.901	7.803	35.485	35.485	0.000	0.000	0.000	0.000
69	A	583	HIS	0	-0.022	0.002	9.927	1.915	1.915	0.000	0.000	0.000	0.000
70	A	584	PHE	0	0.032	0.004	10.924	0.554	0.554	0.000	0.000	0.000	0.000
71	A	585	VAL	0	0.006	0.009	10.253	-0.319	-0.319	0.000	0.000	0.000	0.000
72	A	586	GLN	0	-0.015	-0.037	6.159	4.363	4.363	0.000	0.000	0.000	0.000
73	A	587	ILE	0	0.030	0.015	8.862	0.300	0.300	0.000	0.000	0.000	0.000
74	A	588	MET	0	-0.048	0.000	11.743	-1.247	-1.247	0.000	0.000	0.000	0.000
75	A	589	CYS	0	-0.088	-0.047	9.378	0.421	0.421	0.000	0.000	0.000	0.000
76	A	590	ILE	0	-0.014	0.006	9.033	0.459	0.459	0.000	0.000	0.000	0.000
77	A	591	ARG	1	0.981	1.006	12.830	-17.871	-17.871	0.000	0.000	0.000	0.000
78	A	592	LYS	1	0.941	0.960	16.343	-15.348	-15.348	0.000	0.000	0.000	0.000
79	A	593	GLY	0	0.047	0.030	14.965	-0.694	-0.694	0.000	0.000	0.000	0.000
80	A	594	LYS	1	0.919	0.968	14.850	-20.199	-20.199	0.000	0.000	0.000	0.000
81	A	595	ARG	1	0.938	0.953	17.857	-15.153	-15.153	0.000	0.000	0.000	0.000
82	A	596	MET	0	-0.013	0.019	17.466	-0.708	-0.708	0.000	0.000	0.000	0.000
83	A	597	VAL	0	0.040	0.015	17.554	-0.602	-0.602	0.000	0.000	0.000	0.000
84	A	598	ALA	0	0.016	-0.005	20.641	-0.529	-0.529	0.000	0.000	0.000	0.000
85	A	599	ARG	1	0.828	0.916	23.643	-12.067	-12.067	0.000	0.000	0.000	0.000
86	A	600	ILE	0	0.027	0.006	20.548	-0.304	-0.304	0.000	0.000	0.000	0.000
87	A	601	LEU	0	-0.036	-0.019	23.126	-0.284	-0.284	0.000	0.000	0.000	0.000
88	A	602	PRO	0	-0.030	-0.002	25.756	-0.252	-0.252	0.000	0.000	0.000	0.000
89	A	603	PHE	0	-0.011	-0.002	27.436	-0.339	-0.339	0.000	0.000	0.000	0.000
90	A	604	LEU	0	-0.059	-0.015	23.232	-0.100	-0.100	0.000	0.000	0.000	0.000
91	A	605	SER	0	0.035	0.022	27.950	-0.188	-0.188	0.000	0.000	0.000	0.000
92	A	606	THR	0	0.059	0.007	29.108	0.331	0.331	0.000	0.000	0.000	0.000
93	A	607	GLU	-1	-0.904	-0.944	28.357	10.548	10.548	0.000	0.000	0.000	0.000
94	A	608	GLN	0	0.013	-0.009	25.403	0.312	0.312	0.000	0.000	0.000	0.000
95	A	609	ALA	0	0.025	0.003	24.623	0.609	0.609	0.000	0.000	0.000	0.000
96	A	610	ALA	0	0.020	0.003	25.498	0.344	0.344	0.000	0.000	0.000	0.000
97	A	611	ASP	-1	-0.879	-0.925	21.672	14.027	14.027	0.000	0.000	0.000	0.000
98	A	612	ILE	0	0.013	-0.001	19.661	0.701	0.701	0.000	0.000	0.000	0.000
99	A	613	LEU	0	-0.010	0.007	20.901	0.703	0.703	0.000	0.000	0.000	0.000
100	A	614	MET	0	0.012	0.011	22.756	0.321	0.321	0.000	0.000	0.000	0.000
101	A	615	THR	0	-0.060	-0.037	16.825	0.442	0.442	0.000	0.000	0.000	0.000
102	A	616	THR	0	-0.041	-0.029	18.321	1.076	1.076	0.000	0.000	0.000	0.000
103	A	617	ALA	0	0.000	-0.006	19.072	0.439	0.439	0.000	0.000	0.000	0.000
104	A	618	ARG	1	0.925	0.966	18.507	-15.583	-15.583	0.000	0.000	0.000	0.000
105	A	619	ASN	0	-0.068	-0.035	14.511	0.436	0.436	0.000	0.000	0.000	0.000
106	A	620	LEU	0	0.023	0.021	15.545	1.086	1.086	0.000	0.000	0.000	0.000
107	A	621	PRO	0	0.045	0.023	16.863	0.688	0.688	0.000	0.000	0.000	0.000
108	A	622	PHE	0	-0.018	-0.020	7.743	1.084	1.084	0.000	0.000	0.000	0.000
109	A	623	LEU	0	0.014	-0.004	12.523	1.205	1.205	0.000	0.000	0.000	0.000
110	A	624	ILE	0	0.003	0.002	14.277	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	625	LYS	1	0.925	0.972	10.845	-25.829	-25.829	0.000	0.000	0.000	0.000
112	A	626	LYS	1	0.886	0.934	6.399	-36.952	-36.952	0.000	0.000	0.000	0.000
113	A	627	ASP	-1	-0.804	-0.911	12.502	16.681	16.681	0.000	0.000	0.000	0.000
114	A	628	ALA	0	0.007	0.020	15.854	-0.883	-0.883	0.000	0.000	0.000	0.000
115	A	629	GLN	0	-0.034	-0.012	12.905	0.529	0.529	0.000	0.000	0.000	0.000
116	A	630	ASP	-1	-0.926	-0.973	15.164	19.159	19.159	0.000	0.000	0.000	0.000
117	A	631	GLU	-1	-0.939	-0.953	18.141	12.842	12.842	0.000	0.000	0.000	0.000
118	A	632	VAL	0	-0.098	-0.075	18.360	-0.682	-0.682	0.000	0.000	0.000	0.000
119	A	633	LEU	0	0.023	0.015	17.573	-0.231	-0.231	0.000	0.000	0.000	0.000
120	A	634	PRO	0	-0.004	-0.002	21.006	-0.373	-0.373	0.000	0.000	0.000	0.000
121	A	635	CYS	0	-0.084	-0.030	22.235	-0.429	-0.429	0.000	0.000	0.000	0.000
122	A	636	LEU	0	0.034	0.001	19.803	-0.326	-0.326	0.000	0.000	0.000	0.000
123	A	637	LEU	0	-0.025	-0.011	24.520	-0.169	-0.169	0.000	0.000	0.000	0.000
124	A	638	SER	0	-0.016	-0.002	27.416	-0.371	-0.371	0.000	0.000	0.000	0.000
125	A	639	PRO	0	0.044	0.022	26.197	-0.277	-0.277	0.000	0.000	0.000	0.000
126	A	640	PHE	0	0.025	-0.003	22.433	-0.117	-0.117	0.000	0.000	0.000	0.000
127	A	641	SER	0	-0.023	-0.008	28.418	-0.263	-0.263	0.000	0.000	0.000	0.000
128	A	642	LEU	0	0.032	0.016	31.857	-0.270	-0.270	0.000	0.000	0.000	0.000
129	A	643	LEU	0	0.005	0.014	27.891	-0.213	-0.213	0.000	0.000	0.000	0.000
130	A	644	LEU	0	0.024	-0.002	30.019	-0.147	-0.147	0.000	0.000	0.000	0.000
131	A	645	TYR	0	-0.041	-0.013	33.214	-0.099	-0.099	0.000	0.000	0.000	0.000
132	A	646	HIS	0	-0.024	0.000	34.120	-0.295	-0.295	0.000	0.000	0.000	0.000
133	A	647	LEU	0	-0.081	-0.032	30.319	0.039	0.039	0.000	0.000	0.000	0.000
134	A	648	PRO	0	0.050	0.017	34.779	-0.167	-0.167	0.000	0.000	0.000	0.000
135	A	649	SER	0	0.097	0.034	36.034	0.223	0.223	0.000	0.000	0.000	0.000
136	A	650	VAL	0	0.024	0.017	34.061	0.164	0.164	0.000	0.000	0.000	0.000
137	A	651	SER	0	0.043	0.025	31.513	0.132	0.132	0.000	0.000	0.000	0.000
138	A	652	ILE	0	0.033	0.030	31.304	0.378	0.378	0.000	0.000	0.000	0.000
139	A	653	THR	0	0.006	-0.005	32.158	0.266	0.266	0.000	0.000	0.000	0.000
140	A	654	SER	0	-0.020	-0.022	29.861	0.248	0.248	0.000	0.000	0.000	0.000
141	A	655	LEU	0	-0.017	-0.018	26.507	0.473	0.473	0.000	0.000	0.000	0.000
142	A	656	LEU	0	-0.003	0.003	27.503	0.407	0.407	0.000	0.000	0.000	0.000
143	A	657	ARG	1	0.953	0.982	28.937	-10.160	-10.160	0.000	0.000	0.000	0.000
144	A	658	GLN	0	0.004	0.005	22.264	0.768	0.768	0.000	0.000	0.000	0.000
145	A	659	LEU	0	-0.012	0.008	23.852	0.519	0.519	0.000	0.000	0.000	0.000
146	A	660	MET	0	-0.054	-0.037	24.464	0.259	0.259	0.000	0.000	0.000	0.000
147	A	661	ASN	0	-0.053	-0.023	21.773	-0.438	-0.438	0.000	0.000	0.000	0.000
148	A	662	LEU	0	0.006	0.001	25.264	-0.139	-0.139	0.000	0.000	0.000	0.000
149	A	663	PRO	0	0.011	0.010	27.733	0.315	0.315	0.000	0.000	0.000	0.000
150	A	664	GLN	0	0.043	-0.002	24.547	-0.468	-0.468	0.000	0.000	0.000	0.000
151	A	665	SER	0	-0.032	-0.015	29.289	-0.179	-0.179	0.000	0.000	0.000	0.000
152	A	666	ALA	0	-0.014	-0.004	32.013	-0.294	-0.294	0.000	0.000	0.000	0.000
153	A	667	ALA	0	0.017	0.023	33.720	-0.257	-0.257	0.000	0.000	0.000	0.000
154	A	668	THR	0	0.012	0.003	33.767	0.222	0.222	0.000	0.000	0.000	0.000
155	A	669	PRO	0	0.026	0.016	30.928	-0.126	-0.126	0.000	0.000	0.000	0.000
156	A	670	ALA	0	0.035	0.017	33.501	-0.153	-0.153	0.000	0.000	0.000	0.000
157	A	671	LEU	0	-0.034	-0.029	31.378	-0.135	-0.135	0.000	0.000	0.000	0.000
158	A	672	SER	0	0.010	0.014	28.642	0.234	0.234	0.000	0.000	0.000	0.000
159	A	673	ASN	0	0.033	0.018	25.065	0.538	0.538	0.000	0.000	0.000	0.000
160	A	674	PRO	0	0.047	0.002	21.060	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	675	HIS	0	-0.027	0.007	19.735	0.702	0.702	0.000	0.000	0.000	0.000
162	A	676	LEU	0	0.036	0.013	21.928	0.119	0.119	0.000	0.000	0.000	0.000
163	A	677	THR	0	0.007	0.004	24.654	-0.313	-0.313	0.000	0.000	0.000	0.000
164	A	678	ALA	0	-0.031	-0.022	20.210	-0.131	-0.131	0.000	0.000	0.000	0.000
165	A	679	VAL	0	-0.031	0.000	22.329	0.231	0.231	0.000	0.000	0.000	0.000
166	A	680	LEU	0	0.020	0.007	23.986	-0.244	-0.244	0.000	0.000	0.000	0.000
167	A	681	GLN	0	-0.021	0.001	24.383	-0.484	-0.484	0.000	0.000	0.000	0.000
168	A	682	ASN	0	0.009	0.008	21.436	0.309	0.309	0.000	0.000	0.000	0.000
169	A	683	LYS	1	1.012	0.994	24.271	-11.667	-11.667	0.000	0.000	0.000	0.000
170	A	684	PHE	0	0.029	0.020	21.918	-0.404	-0.404	0.000	0.000	0.000	0.000
171	A	685	GLY	0	0.026	0.007	23.621	-0.298	-0.298	0.000	0.000	0.000	0.000
172	A	686	LEU	0	0.035	0.025	24.563	-0.310	-0.310	0.000	0.000	0.000	0.000
173	A	687	SER	0	-0.012	-0.025	27.757	-0.538	-0.538	0.000	0.000	0.000	0.000
174	A	688	LEU	0	-0.002	-0.007	24.590	-0.305	-0.305	0.000	0.000	0.000	0.000
175	A	689	LEU	0	0.029	0.004	28.095	-0.221	-0.221	0.000	0.000	0.000	0.000
176	A	690	LEU	0	-0.002	0.001	29.759	-0.335	-0.335	0.000	0.000	0.000	0.000
177	A	691	ILE	0	0.035	0.016	29.410	-0.283	-0.283	0.000	0.000	0.000	0.000
178	A	692	LEU	0	-0.009	0.007	28.155	-0.189	-0.189	0.000	0.000	0.000	0.000
179	A	693	LEU	0	-0.033	-0.016	32.657	-0.235	-0.235	0.000	0.000	0.000	0.000
180	A	694	SER	0	-0.050	-0.041	35.485	-0.232	-0.232	0.000	0.000	0.000	0.000
181	A	695	ARG	1	0.943	0.983	35.217	-8.507	-8.507	0.000	0.000	0.000	0.000
182	A	696	GLY	0	-0.025	-0.037	36.621	-0.164	-0.164	0.000	0.000	0.000	0.000
183	A	697	GLU	-1	-0.813	-0.920	38.065	7.112	7.112	0.000	0.000	0.000	0.000
184	A	698	ASP	-1	-0.900	-0.955	40.636	7.607	7.607	0.000	0.000	0.000	0.000
185	A	699	LEU	0	-0.065	-0.046	38.503	-0.156	-0.156	0.000	0.000	0.000	0.000
186	A	700	GLN	0	-0.040	-0.001	42.346	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	701	SER	0	-0.068	-0.040	43.962	-0.185	-0.185	0.000	0.000	0.000	0.000
188	A	702	SER	0	-0.019	0.002	46.073	-0.180	-0.180	0.000	0.000	0.000	0.000
189	A	703	ASP	-1	-0.991	-0.977	46.036	6.382	6.382	0.000	0.000	0.000	0.000
190	A	712	ASN	0	0.038	0.005	43.324	0.026	0.026	0.000	0.000	0.000	0.000
191	A	713	GLN	0	0.050	0.020	35.977	0.259	0.259	0.000	0.000	0.000	0.000
192	A	714	TRP	0	0.067	0.016	36.909	0.167	0.167	0.000	0.000	0.000	0.000
193	A	715	THR	0	-0.038	-0.001	38.966	0.061	0.061	0.000	0.000	0.000	0.000
194	A	716	GLU	-1	-0.950	-0.977	35.798	8.921	8.921	0.000	0.000	0.000	0.000
195	A	717	VAL	0	0.005	0.017	33.093	0.223	0.223	0.000	0.000	0.000	0.000
196	A	718	MET	0	-0.020	-0.013	35.105	0.279	0.279	0.000	0.000	0.000	0.000
197	A	719	PHE	0	0.023	0.018	37.550	0.041	0.041	0.000	0.000	0.000	0.000
198	A	720	MET	0	0.013	0.007	32.193	0.033	0.033	0.000	0.000	0.000	0.000
199	A	721	ALA	0	0.021	0.004	33.217	0.134	0.134	0.000	0.000	0.000	0.000
200	A	722	THR	0	-0.004	-0.014	34.249	0.016	0.016	0.000	0.000	0.000	0.000
201	A	723	ARG	1	0.900	0.957	33.556	-9.116	-9.116	0.000	0.000	0.000	0.000
202	A	724	GLU	-1	-0.891	-0.953	30.270	10.147	10.147	0.000	0.000	0.000	0.000
203	A	725	LEU	0	0.013	-0.003	32.566	0.123	0.123	0.000	0.000	0.000	0.000
204	A	726	LEU	0	-0.112	-0.039	34.726	-0.108	-0.108	0.000	0.000	0.000	0.000
205	A	727	ARG	1	0.880	0.947	34.364	-9.078	-9.078	0.000	0.000	0.000	0.000
206	A	728	ILE	0	0.003	0.019	29.030	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	729	PRO	0	0.018	0.006	32.189	-0.232	-0.232	0.000	0.000	0.000	0.000
208	A	730	GLN	0	0.075	0.021	33.385	0.272	0.272	0.000	0.000	0.000	0.000
209	A	731	ALA	0	-0.014	-0.006	33.136	0.105	0.105	0.000	0.000	0.000	0.000
210	A	732	ALA	0	-0.019	0.009	29.331	0.257	0.257	0.000	0.000	0.000	0.000
211	A	733	LEU	0	-0.008	0.004	28.763	0.450	0.450	0.000	0.000	0.000	0.000
212	A	734	ALA	0	0.016	0.021	27.234	-0.126	-0.126	0.000	0.000	0.000	0.000
213	A	735	LYS	1	0.934	0.956	29.357	-9.431	-9.431	0.000	0.000	0.000	0.000
214	A	736	PRO	0	0.009	0.000	30.043	0.342	0.342	0.000	0.000	0.000	0.000
215	A	737	ILE	0	-0.045	-0.025	26.872	-0.180	-0.180	0.000	0.000	0.000	0.000
216	A	738	SER	0	-0.037	-0.018	31.312	-0.291	-0.291	0.000	0.000	0.000	0.000
217	A	739	ILE	0	0.016	-0.004	34.134	0.220	0.220	0.000	0.000	0.000	0.000
218	A	740	PRO	0	-0.009	0.012	35.318	-0.202	-0.202	0.000	0.000	0.000	0.000
219	A	741	THR	0	0.063	0.020	38.376	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	742	ASN	0	0.020	0.046	40.579	0.008	0.008	0.000	0.000	0.000	0.000
221	A	743	LEU	0	0.037	0.010	36.729	0.032	0.032	0.000	0.000	0.000	0.000
222	A	744	VAL	0	0.030	0.010	41.013	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	745	SER	0	-0.007	0.002	44.085	-0.139	-0.139	0.000	0.000	0.000	0.000
224	A	746	LEU	0	0.020	0.032	38.659	-0.067	-0.067	0.000	0.000	0.000	0.000
225	A	747	PHE	0	0.018	-0.019	36.885	0.040	0.040	0.000	0.000	0.000	0.000
226	A	748	SER	0	-0.068	-0.041	42.516	-0.093	-0.093	0.000	0.000	0.000	0.000
227	A	749	ARG	1	0.889	0.953	44.589	-7.066	-7.066	0.000	0.000	0.000	0.000
228	A	750	TYR	0	-0.035	-0.019	42.026	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	751	VAL	0	-0.057	-0.008	42.543	0.037	0.037	0.000	0.000	0.000	0.000
230	A	752	ASP	-1	-0.762	-0.890	45.617	6.605	6.605	0.000	0.000	0.000	0.000
231	A	753	ARG	1	0.976	0.967	47.570	-6.234	-6.234	0.000	0.000	0.000	0.000
232	A	754	GLN	0	0.015	0.007	47.775	0.098	0.098	0.000	0.000	0.000	0.000
233	A	755	LYS	1	0.913	0.948	43.470	-6.831	-6.831	0.000	0.000	0.000	0.000
234	A	756	LEU	0	-0.021	0.009	43.579	0.161	0.161	0.000	0.000	0.000	0.000
235	A	757	ASN	0	0.050	0.014	44.334	0.133	0.133	0.000	0.000	0.000	0.000
236	A	758	LEU	0	-0.041	-0.006	42.007	0.076	0.076	0.000	0.000	0.000	0.000
237	A	759	LEU	0	-0.025	-0.012	38.365	0.187	0.187	0.000	0.000	0.000	0.000
238	A	760	GLU	-1	-0.888	-0.966	40.001	7.093	7.093	0.000	0.000	0.000	0.000
239	A	761	THR	0	-0.036	-0.011	41.752	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	762	LYS	1	0.830	0.905	36.247	-8.549	-8.549	0.000	0.000	0.000	0.000
241	A	763	LEU	0	-0.036	-0.016	34.700	0.231	0.231	0.000	0.000	0.000	0.000
242	A	764	GLN	0	-0.044	-0.018	37.419	-0.029	-0.029	0.000	0.000	0.000	0.000
243	A	765	LEU	0	-0.027	0.014	38.566	-0.113	-0.113	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:515:ASP)