FMO DATABASE

FMODB ID: LVL99

Calculation Name: 1MQB-B-Xray547

Preferred Name: Ephrin type-A receptor 2

Target Type: SINGLE PROTEIN

Ligand Name: phosphoaminophosphonic acid-adenylate ester

Ligand 3-letter code: ANP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MQB

Chain ID: B

ChEMBL ID: CHEMBL2068

UniProt ID: P29317

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	269
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3787266.354768
FMO2-HF: Nuclear repulsion	3677906.326569
FMO2-HF: Total energy	-109360.028199
FMO2-MP2: Total energy	-109671.334378

3D Structure Molmil

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:602:LEU)

Summations of interaction energy for fragment #1(A:602: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.
73.135	77.645	6.661	-4.099	-7.072	-0.037

Interaction energy analysis for fragmet #1(A:602:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.926

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	604	PHE	0	0.035	0.031	3.360	4.809	9.115	-0.014	-2.082	-2.210	-0.007
4	A	605	THR	0	0.069	0.022	3.732	2.266	2.670	0.002	-0.075	-0.331	0.000
56	A	657	ARG	1	0.957	0.981	4.136	29.796	29.882	-0.001	-0.009	-0.076	0.000
57	A	658	VAL	0	-0.080	-0.047	4.408	-3.520	-3.346	-0.001	-0.010	-0.163	0.000
58	A	659	ASP	-1	-0.806	-0.879	4.949	-31.319	-31.238	-0.001	-0.003	-0.076	0.000
60	A	661	LEU	0	-0.017	-0.025	2.523	-2.055	-1.317	0.537	-0.290	-0.985	-0.003
61	A	662	GLY	0	-0.005	0.009	3.442	-11.891	-10.526	0.085	-0.563	-0.887	-0.004
62	A	663	GLU	-1	-0.761	-0.862	4.402	-27.502	-27.450	-0.001	-0.007	-0.044	0.000
64	A	665	GLY	0	-0.067	-0.049	2.087	-3.523	-4.091	6.084	-3.995	-1.522	-0.011
65	A	666	ILE	0	-0.015	0.016	2.574	-2.622	-4.803	-0.028	2.939	-0.730	-0.012
68	A	669	GLN	0	-0.101	-0.043	4.684	4.574	4.627	-0.001	-0.004	-0.048	0.000
5	A	606	THR	0	0.007	0.023	6.545	-0.202	-0.202	0.000	0.000	0.000	0.000
6	A	607	GLU	-1	-0.791	-0.868	8.240	-29.957	-29.957	0.000	0.000	0.000	0.000
7	A	608	ILE	0	-0.021	-0.011	9.794	2.224	2.224	0.000	0.000	0.000	0.000
8	A	609	HIS	0	0.055	0.041	13.032	0.163	0.163	0.000	0.000	0.000	0.000
9	A	610	PRO	0	0.039	0.000	14.886	0.398	0.398	0.000	0.000	0.000	0.000
10	A	611	SER	0	-0.013	-0.009	17.134	0.455	0.455	0.000	0.000	0.000	0.000
11	A	612	CYS	0	-0.062	-0.024	17.559	0.518	0.518	0.000	0.000	0.000	0.000
12	A	613	VAL	0	0.000	0.000	15.567	0.092	0.092	0.000	0.000	0.000	0.000
13	A	614	THR	0	0.006	0.022	19.020	0.367	0.367	0.000	0.000	0.000	0.000
14	A	615	ARG	1	0.916	0.962	18.771	13.204	13.204	0.000	0.000	0.000	0.000
15	A	616	GLN	0	0.031	0.010	22.333	0.106	0.106	0.000	0.000	0.000	0.000
16	A	617	LYS	1	0.999	1.005	24.529	11.676	11.676	0.000	0.000	0.000	0.000
17	A	618	VAL	0	0.030	0.021	22.886	-0.582	-0.582	0.000	0.000	0.000	0.000
18	A	619	ILE	0	-0.070	-0.047	20.040	0.476	0.476	0.000	0.000	0.000	0.000
19	A	620	GLY	0	0.037	0.023	22.315	0.168	0.168	0.000	0.000	0.000	0.000
20	A	621	ALA	0	-0.010	-0.002	19.986	-0.211	-0.211	0.000	0.000	0.000	0.000
21	A	622	GLY	0	0.025	0.018	17.083	0.086	0.086	0.000	0.000	0.000	0.000
22	A	623	GLU	-1	-0.883	-0.941	14.629	-18.561	-18.561	0.000	0.000	0.000	0.000
23	A	624	PHE	0	0.016	0.006	10.966	0.140	0.140	0.000	0.000	0.000	0.000
24	A	625	GLY	0	0.036	0.017	14.649	0.076	0.076	0.000	0.000	0.000	0.000
25	A	626	GLU	-1	-0.901	-0.940	17.223	-12.773	-12.773	0.000	0.000	0.000	0.000
26	A	627	VAL	0	0.024	0.011	16.792	-1.137	-1.137	0.000	0.000	0.000	0.000
27	A	628	TYR	0	-0.010	-0.017	18.216	0.733	0.733	0.000	0.000	0.000	0.000
28	A	629	LYS	1	0.837	0.928	19.527	11.750	11.750	0.000	0.000	0.000	0.000
29	A	630	GLY	0	0.030	-0.010	20.708	0.365	0.365	0.000	0.000	0.000	0.000
30	A	631	MET	0	-0.025	0.028	21.447	0.086	0.086	0.000	0.000	0.000	0.000
31	A	632	LEU	0	-0.001	0.010	15.431	-0.188	-0.188	0.000	0.000	0.000	0.000
32	A	633	LYS	1	0.922	0.955	19.379	13.036	13.036	0.000	0.000	0.000	0.000
33	A	634	THR	0	0.003	0.000	18.664	0.248	0.248	0.000	0.000	0.000	0.000
34	A	635	SER	0	-0.011	-0.017	16.289	0.131	0.131	0.000	0.000	0.000	0.000
35	A	636	SER	0	-0.012	-0.004	18.134	0.315	0.315	0.000	0.000	0.000	0.000
36	A	637	GLY	0	0.027	0.012	21.370	0.535	0.535	0.000	0.000	0.000	0.000
37	A	638	LYS	1	0.894	0.931	23.317	12.850	12.850	0.000	0.000	0.000	0.000
38	A	639	LYS	1	0.954	0.991	24.665	12.593	12.593	0.000	0.000	0.000	0.000
39	A	640	GLU	-1	-0.853	-0.943	22.997	-12.420	-12.420	0.000	0.000	0.000	0.000
40	A	641	VAL	0	0.005	0.012	19.277	0.469	0.469	0.000	0.000	0.000	0.000
41	A	642	PRO	0	0.003	-0.007	21.088	-0.369	-0.369	0.000	0.000	0.000	0.000
42	A	643	VAL	0	-0.003	-0.019	16.912	-0.403	-0.403	0.000	0.000	0.000	0.000
43	A	644	ALA	0	0.008	0.005	17.135	0.922	0.922	0.000	0.000	0.000	0.000
44	A	645	ILE	0	-0.013	-0.005	14.980	-1.178	-1.178	0.000	0.000	0.000	0.000
45	A	646	LYS	1	0.901	0.936	12.339	22.898	22.898	0.000	0.000	0.000	0.000
46	A	647	THR	0	-0.057	-0.052	12.749	-0.895	-0.895	0.000	0.000	0.000	0.000
47	A	648	LEU	0	-0.025	-0.001	9.304	0.012	0.012	0.000	0.000	0.000	0.000
48	A	649	LYS	1	0.911	0.959	12.890	14.131	14.131	0.000	0.000	0.000	0.000
49	A	650	ALA	0	0.009	-0.011	15.594	-0.526	-0.526	0.000	0.000	0.000	0.000
50	A	651	GLY	0	0.055	0.029	17.304	0.521	0.521	0.000	0.000	0.000	0.000
51	A	652	TYR	0	-0.026	0.002	11.990	-0.270	-0.270	0.000	0.000	0.000	0.000
52	A	653	THR	0	0.042	0.019	13.666	-0.304	-0.304	0.000	0.000	0.000	0.000
53	A	654	GLU	-1	-0.883	-0.950	11.897	-17.809	-17.809	0.000	0.000	0.000	0.000
54	A	655	LYS	1	0.823	0.895	9.882	20.799	20.799	0.000	0.000	0.000	0.000
55	A	656	GLN	0	0.039	-0.010	8.927	-2.716	-2.716	0.000	0.000	0.000	0.000
59	A	660	PHE	0	-0.016	0.005	7.251	-1.635	-1.635	0.000	0.000	0.000	0.000
63	A	664	ALA	0	0.014	0.008	4.813	0.084	0.084	0.000	0.000	0.000	0.000
66	A	667	MET	0	0.022	0.005	5.726	2.616	2.616	0.000	0.000	0.000	0.000
67	A	668	GLY	0	0.010	0.003	6.152	3.145	3.145	0.000	0.000	0.000	0.000
69	A	670	PHE	0	-0.021	-0.003	8.005	2.726	2.726	0.000	0.000	0.000	0.000
70	A	671	SER	0	-0.024	-0.011	11.338	0.316	0.316	0.000	0.000	0.000	0.000
71	A	672	HIS	0	0.039	0.012	14.411	0.611	0.611	0.000	0.000	0.000	0.000
72	A	673	HIS	0	0.025	0.021	17.493	-0.586	-0.586	0.000	0.000	0.000	0.000
73	A	674	ASN	0	-0.035	-0.025	19.909	0.277	0.277	0.000	0.000	0.000	0.000
74	A	675	ILE	0	-0.011	0.001	13.219	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	676	ILE	0	-0.048	-0.007	13.220	0.476	0.476	0.000	0.000	0.000	0.000
76	A	677	ARG	1	0.841	0.904	13.038	16.106	16.106	0.000	0.000	0.000	0.000
77	A	678	LEU	0	-0.010	-0.006	6.808	0.518	0.518	0.000	0.000	0.000	0.000
78	A	679	GLU	-1	-0.837	-0.904	11.038	-17.651	-17.651	0.000	0.000	0.000	0.000
79	A	680	GLY	0	-0.007	-0.021	9.003	-0.091	-0.091	0.000	0.000	0.000	0.000
80	A	681	VAL	0	-0.035	-0.008	5.452	0.027	0.027	0.000	0.000	0.000	0.000
81	A	682	ILE	0	-0.025	-0.004	8.545	1.579	1.579	0.000	0.000	0.000	0.000
82	A	683	SER	0	-0.033	-0.037	6.013	-0.311	-0.311	0.000	0.000	0.000	0.000
83	A	684	LYS	1	1.007	1.003	8.114	26.514	26.514	0.000	0.000	0.000	0.000
84	A	685	TYR	0	0.006	-0.003	11.055	1.439	1.439	0.000	0.000	0.000	0.000
85	A	686	LYS	1	0.907	0.923	12.102	17.658	17.658	0.000	0.000	0.000	0.000
86	A	687	PRO	0	0.044	0.012	14.484	0.629	0.629	0.000	0.000	0.000	0.000
87	A	688	MET	0	-0.039	0.026	7.336	-0.905	-0.905	0.000	0.000	0.000	0.000
88	A	689	MET	0	-0.042	-0.028	10.036	1.317	1.317	0.000	0.000	0.000	0.000
89	A	690	ILE	0	0.013	0.020	7.975	-2.463	-2.463	0.000	0.000	0.000	0.000
90	A	691	ILE	0	-0.025	-0.013	10.241	2.300	2.300	0.000	0.000	0.000	0.000
91	A	692	THR	0	0.036	0.011	11.904	-1.332	-1.332	0.000	0.000	0.000	0.000
92	A	693	GLU	-1	-0.739	-0.860	14.138	-15.461	-15.461	0.000	0.000	0.000	0.000
93	A	694	TYR	0	-0.041	-0.017	17.615	0.026	0.026	0.000	0.000	0.000	0.000
94	A	695	MET	0	-0.042	0.002	19.860	0.393	0.393	0.000	0.000	0.000	0.000
95	A	696	GLU	-1	-0.818	-0.904	22.284	-11.048	-11.048	0.000	0.000	0.000	0.000
96	A	697	ASN	0	-0.005	-0.002	25.552	0.456	0.456	0.000	0.000	0.000	0.000
97	A	698	GLY	0	-0.027	0.002	23.496	0.169	0.169	0.000	0.000	0.000	0.000
98	A	699	ALA	0	0.007	-0.004	23.265	-0.222	-0.222	0.000	0.000	0.000	0.000
99	A	700	LEU	0	0.032	0.006	24.416	0.462	0.462	0.000	0.000	0.000	0.000
100	A	701	ASP	-1	-0.788	-0.884	26.509	-11.103	-11.103	0.000	0.000	0.000	0.000
101	A	702	LYS	1	0.841	0.903	27.719	10.842	10.842	0.000	0.000	0.000	0.000
102	A	703	PHE	0	-0.002	-0.005	28.516	0.348	0.348	0.000	0.000	0.000	0.000
103	A	704	LEU	0	-0.008	-0.006	30.095	0.282	0.282	0.000	0.000	0.000	0.000
104	A	705	ARG	1	0.841	0.900	29.123	10.458	10.458	0.000	0.000	0.000	0.000
105	A	706	GLU	-1	-0.936	-0.944	31.714	-9.551	-9.551	0.000	0.000	0.000	0.000
106	A	707	LYS	1	0.741	0.858	33.586	8.685	8.685	0.000	0.000	0.000	0.000
107	A	708	ASP	-1	-0.856	-0.936	36.208	-8.020	-8.020	0.000	0.000	0.000	0.000
108	A	709	GLY	0	0.008	0.006	38.353	0.181	0.181	0.000	0.000	0.000	0.000
109	A	710	GLU	-1	-0.870	-0.913	37.996	-8.081	-8.081	0.000	0.000	0.000	0.000
110	A	711	PHE	0	-0.066	-0.029	33.088	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	712	SER	0	0.014	-0.013	37.859	0.111	0.111	0.000	0.000	0.000	0.000
112	A	713	VAL	0	0.087	0.026	37.234	-0.277	-0.277	0.000	0.000	0.000	0.000
113	A	714	LEU	0	0.023	0.006	36.404	-0.269	-0.269	0.000	0.000	0.000	0.000
114	A	715	GLN	0	0.034	0.042	34.002	-0.139	-0.139	0.000	0.000	0.000	0.000
115	A	716	LEU	0	0.022	0.023	32.420	-0.413	-0.413	0.000	0.000	0.000	0.000
116	A	717	VAL	0	0.043	0.006	31.680	-0.392	-0.392	0.000	0.000	0.000	0.000
117	A	718	GLY	0	0.002	0.003	31.373	-0.286	-0.286	0.000	0.000	0.000	0.000
118	A	719	MET	0	-0.033	-0.009	28.065	-0.521	-0.521	0.000	0.000	0.000	0.000
119	A	720	LEU	0	0.001	0.015	26.851	-0.587	-0.587	0.000	0.000	0.000	0.000
120	A	721	ARG	1	0.844	0.895	26.720	10.584	10.584	0.000	0.000	0.000	0.000
121	A	722	GLY	0	-0.011	-0.012	25.205	-0.338	-0.338	0.000	0.000	0.000	0.000
122	A	723	ILE	0	0.020	0.002	22.417	-0.702	-0.702	0.000	0.000	0.000	0.000
123	A	724	ALA	0	0.008	0.008	22.261	-0.649	-0.649	0.000	0.000	0.000	0.000
124	A	725	ALA	0	-0.018	-0.015	23.255	-0.339	-0.339	0.000	0.000	0.000	0.000
125	A	726	GLY	0	0.013	0.009	19.150	-0.486	-0.486	0.000	0.000	0.000	0.000
126	A	727	MET	0	0.000	0.007	18.278	-1.168	-1.168	0.000	0.000	0.000	0.000
127	A	728	LYS	1	0.930	0.967	19.792	12.830	12.830	0.000	0.000	0.000	0.000
128	A	729	TYR	0	-0.025	-0.005	13.685	-0.518	-0.518	0.000	0.000	0.000	0.000
129	A	730	LEU	0	0.025	0.004	13.308	-0.692	-0.692	0.000	0.000	0.000	0.000
130	A	731	ALA	0	-0.001	0.003	15.832	-0.680	-0.680	0.000	0.000	0.000	0.000
131	A	732	ASN	0	-0.045	-0.030	18.124	0.220	0.220	0.000	0.000	0.000	0.000
132	A	733	MET	0	-0.055	-0.015	11.629	0.326	0.326	0.000	0.000	0.000	0.000
133	A	734	ASN	0	-0.040	-0.014	13.058	-2.049	-2.049	0.000	0.000	0.000	0.000
134	A	735	TYR	0	0.010	-0.024	7.442	-2.075	-2.075	0.000	0.000	0.000	0.000
135	A	736	VAL	0	-0.063	-0.021	14.073	1.696	1.696	0.000	0.000	0.000	0.000
136	A	737	HIS	0	-0.037	-0.035	14.371	-1.040	-1.040	0.000	0.000	0.000	0.000
137	A	738	ARG	1	0.773	0.860	14.762	18.111	18.111	0.000	0.000	0.000	0.000
138	A	739	ASP	-1	-0.833	-0.910	17.599	-14.957	-14.957	0.000	0.000	0.000	0.000
139	A	740	LEU	0	0.015	0.019	19.205	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	741	ALA	0	0.050	0.009	20.985	0.709	0.709	0.000	0.000	0.000	0.000
141	A	742	ALA	0	0.028	0.005	22.659	-0.511	-0.511	0.000	0.000	0.000	0.000
142	A	743	ARG	1	0.840	0.926	20.642	13.931	13.931	0.000	0.000	0.000	0.000
143	A	744	ASN	0	-0.093	-0.047	18.534	-0.064	-0.064	0.000	0.000	0.000	0.000
144	A	745	ILE	0	-0.050	-0.019	19.058	-0.842	-0.842	0.000	0.000	0.000	0.000
145	A	746	LEU	0	-0.017	-0.013	17.837	0.345	0.345	0.000	0.000	0.000	0.000
146	A	747	VAL	0	0.051	0.020	21.643	-0.101	-0.101	0.000	0.000	0.000	0.000
147	A	748	ASN	0	-0.033	-0.026	24.058	0.208	0.208	0.000	0.000	0.000	0.000
148	A	749	SER	0	0.017	-0.025	26.312	0.308	0.308	0.000	0.000	0.000	0.000
149	A	750	ASN	0	-0.069	-0.023	27.988	0.579	0.579	0.000	0.000	0.000	0.000
150	A	751	LEU	0	0.043	0.016	28.876	0.019	0.019	0.000	0.000	0.000	0.000
151	A	752	VAL	0	-0.024	-0.005	23.248	-0.193	-0.193	0.000	0.000	0.000	0.000
152	A	753	CYS	0	-0.015	0.012	23.745	-0.225	-0.225	0.000	0.000	0.000	0.000
153	A	754	LYS	1	0.792	0.883	18.201	15.617	15.617	0.000	0.000	0.000	0.000
154	A	755	VAL	0	0.000	0.002	16.054	0.170	0.170	0.000	0.000	0.000	0.000
155	A	756	SER	0	0.018	-0.002	14.903	-1.480	-1.480	0.000	0.000	0.000	0.000
156	A	757	ASP	-1	-0.892	-0.937	13.911	-20.004	-20.004	0.000	0.000	0.000	0.000
157	A	758	PHE	0	0.042	0.007	10.036	0.195	0.195	0.000	0.000	0.000	0.000
158	A	759	GLY	0	0.020	0.038	10.549	-1.854	-1.854	0.000	0.000	0.000	0.000
159	A	760	LEU	0	-0.021	-0.021	11.524	-0.652	-0.652	0.000	0.000	0.000	0.000
160	A	761	SER	0	-0.010	0.010	10.814	-0.077	-0.077	0.000	0.000	0.000	0.000
161	A	762	ARG	1	0.806	0.892	10.662	23.860	23.860	0.000	0.000	0.000	0.000
162	A	763	VAL	0	0.015	0.018	9.340	0.410	0.410	0.000	0.000	0.000	0.000
163	A	764	LEU	-1	-0.947	-0.957	12.044	-18.263	-18.263	0.000	0.000	0.000	0.000
164	A	778	LYS	1	0.977	0.976	18.530	16.124	16.124	0.000	0.000	0.000	0.000
165	A	779	ILE	0	-0.011	-0.013	19.582	-0.966	-0.966	0.000	0.000	0.000	0.000
166	A	780	PRO	0	0.068	0.057	20.500	0.648	0.648	0.000	0.000	0.000	0.000
167	A	781	ILE	0	-0.008	-0.003	23.438	0.229	0.229	0.000	0.000	0.000	0.000
168	A	782	ARG	1	0.772	0.880	26.846	9.893	9.893	0.000	0.000	0.000	0.000
169	A	783	TRP	0	0.038	0.003	24.479	0.124	0.124	0.000	0.000	0.000	0.000
170	A	784	THR	0	-0.087	-0.038	23.315	-0.530	-0.530	0.000	0.000	0.000	0.000
171	A	785	ALA	0	0.053	0.035	25.051	0.460	0.460	0.000	0.000	0.000	0.000
172	A	786	PRO	0	0.070	0.042	26.951	-0.246	-0.246	0.000	0.000	0.000	0.000
173	A	787	GLU	-1	-0.763	-0.854	25.782	-11.721	-11.721	0.000	0.000	0.000	0.000
174	A	788	ALA	0	-0.050	-0.026	22.841	-0.223	-0.223	0.000	0.000	0.000	0.000
175	A	789	ILE	0	-0.018	-0.009	24.280	-0.363	-0.363	0.000	0.000	0.000	0.000
176	A	790	SER	0	-0.045	-0.030	26.776	0.004	0.004	0.000	0.000	0.000	0.000
177	A	791	TYR	0	0.003	-0.009	27.375	-0.094	-0.094	0.000	0.000	0.000	0.000
178	A	792	ARG	1	0.925	0.964	20.688	13.558	13.558	0.000	0.000	0.000	0.000
179	A	793	LYS	1	0.914	0.966	21.766	11.310	11.310	0.000	0.000	0.000	0.000
180	A	794	PHE	0	0.082	0.031	18.683	0.120	0.120	0.000	0.000	0.000	0.000
181	A	795	THR	0	0.022	0.001	20.450	0.176	0.176	0.000	0.000	0.000	0.000
182	A	796	SER	0	0.089	0.047	19.358	0.175	0.175	0.000	0.000	0.000	0.000
183	A	797	ALA	0	0.013	-0.001	21.297	0.216	0.216	0.000	0.000	0.000	0.000
184	A	798	SER	0	-0.036	-0.020	21.956	0.393	0.393	0.000	0.000	0.000	0.000
185	A	799	ASP	-1	-0.724	-0.861	18.847	-16.517	-16.517	0.000	0.000	0.000	0.000
186	A	800	VAL	0	-0.046	-0.012	22.238	0.217	0.217	0.000	0.000	0.000	0.000
187	A	801	TRP	0	0.034	0.033	25.617	0.431	0.431	0.000	0.000	0.000	0.000
188	A	802	SER	0	-0.047	-0.042	23.299	0.146	0.146	0.000	0.000	0.000	0.000
189	A	803	PHE	0	0.005	-0.013	24.555	0.116	0.116	0.000	0.000	0.000	0.000
190	A	804	GLY	0	0.064	0.026	25.987	0.286	0.286	0.000	0.000	0.000	0.000
191	A	805	ILE	0	-0.055	-0.012	27.644	0.351	0.351	0.000	0.000	0.000	0.000
192	A	806	VAL	0	0.002	0.005	24.184	0.180	0.180	0.000	0.000	0.000	0.000
193	A	807	MET	0	-0.044	-0.026	27.657	0.174	0.174	0.000	0.000	0.000	0.000
194	A	808	TRP	0	0.029	0.001	30.640	0.140	0.140	0.000	0.000	0.000	0.000
195	A	809	GLU	-1	-0.772	-0.904	27.166	-11.575	-11.575	0.000	0.000	0.000	0.000
196	A	810	VAL	0	-0.032	-0.026	28.655	0.122	0.122	0.000	0.000	0.000	0.000
197	A	811	MET	0	-0.043	-0.022	31.459	0.165	0.165	0.000	0.000	0.000	0.000
198	A	812	THR	0	-0.032	0.001	33.891	0.343	0.343	0.000	0.000	0.000	0.000
199	A	813	TYR	0	0.030	0.030	34.341	0.008	0.008	0.000	0.000	0.000	0.000
200	A	814	GLY	0	0.006	0.006	31.610	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	815	GLU	-1	-0.837	-0.910	32.492	-8.693	-8.693	0.000	0.000	0.000	0.000
202	A	816	ARG	1	0.857	0.919	30.250	9.376	9.376	0.000	0.000	0.000	0.000
203	A	817	PRO	0	-0.012	-0.009	29.237	0.274	0.274	0.000	0.000	0.000	0.000
204	A	818	TYR	0	0.006	-0.007	31.497	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	819	TRP	0	0.080	0.046	35.235	0.113	0.113	0.000	0.000	0.000	0.000
206	A	820	GLU	-1	-0.876	-0.950	35.017	-8.750	-8.750	0.000	0.000	0.000	0.000
207	A	821	LEU	0	-0.014	0.029	36.216	0.016	0.016	0.000	0.000	0.000	0.000
208	A	822	SER	0	-0.016	-0.051	34.382	-0.445	-0.445	0.000	0.000	0.000	0.000
209	A	823	ASN	0	0.023	-0.021	28.438	0.078	0.078	0.000	0.000	0.000	0.000
210	A	824	HIS	0	0.017	0.009	32.181	-0.186	-0.186	0.000	0.000	0.000	0.000
211	A	825	GLU	-1	-0.776	-0.841	34.621	-8.138	-8.138	0.000	0.000	0.000	0.000
212	A	826	VAL	0	0.003	0.012	31.858	0.063	0.063	0.000	0.000	0.000	0.000
213	A	827	MET	0	-0.050	-0.033	31.037	-0.092	-0.092	0.000	0.000	0.000	0.000
214	A	828	LYS	1	0.922	0.977	33.645	7.905	7.905	0.000	0.000	0.000	0.000
215	A	829	ALA	0	0.081	0.041	37.195	0.088	0.088	0.000	0.000	0.000	0.000
216	A	830	ILE	0	-0.051	-0.024	32.297	0.058	0.058	0.000	0.000	0.000	0.000
217	A	831	ASN	0	-0.074	-0.045	34.409	-0.134	-0.134	0.000	0.000	0.000	0.000
218	A	832	ASP	-1	-0.921	-0.958	37.063	-7.616	-7.616	0.000	0.000	0.000	0.000
219	A	833	GLY	0	-0.030	-0.007	38.771	0.181	0.181	0.000	0.000	0.000	0.000
220	A	834	PHE	0	-0.006	0.002	37.717	0.027	0.027	0.000	0.000	0.000	0.000
221	A	835	ARG	1	0.781	0.872	34.842	8.670	8.670	0.000	0.000	0.000	0.000
222	A	836	LEU	0	-0.001	0.021	33.444	0.193	0.193	0.000	0.000	0.000	0.000
223	A	837	PRO	0	0.047	0.038	37.478	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	838	THR	0	0.032	0.002	39.013	-0.252	-0.252	0.000	0.000	0.000	0.000
225	A	839	PRO	0	-0.027	-0.010	36.649	0.135	0.135	0.000	0.000	0.000	0.000
226	A	840	MET	0	0.032	0.008	39.759	0.137	0.137	0.000	0.000	0.000	0.000
227	A	841	ASP	-1	-0.900	-0.946	41.581	-7.172	-7.172	0.000	0.000	0.000	0.000
228	A	842	CYS	0	-0.073	-0.018	38.247	-0.230	-0.230	0.000	0.000	0.000	0.000
229	A	843	PRO	0	-0.015	0.004	38.927	0.088	0.088	0.000	0.000	0.000	0.000
230	A	844	SER	0	0.012	-0.029	40.202	-0.217	-0.217	0.000	0.000	0.000	0.000
231	A	845	ALA	0	-0.003	-0.001	39.809	-0.146	-0.146	0.000	0.000	0.000	0.000
232	A	846	ILE	0	-0.005	-0.015	34.808	-0.267	-0.267	0.000	0.000	0.000	0.000
233	A	847	TYR	0	0.031	-0.019	36.002	-0.194	-0.194	0.000	0.000	0.000	0.000
234	A	848	GLN	0	0.003	0.010	37.660	-0.114	-0.114	0.000	0.000	0.000	0.000
235	A	849	LEU	0	-0.016	-0.013	31.746	-0.171	-0.171	0.000	0.000	0.000	0.000
236	A	850	MET	0	-0.024	0.010	32.994	-0.268	-0.268	0.000	0.000	0.000	0.000
237	A	851	MET	0	0.047	0.023	33.652	-0.254	-0.254	0.000	0.000	0.000	0.000
238	A	852	GLN	0	-0.047	-0.019	34.365	-0.248	-0.248	0.000	0.000	0.000	0.000
239	A	853	CYS	0	-0.076	-0.049	29.719	-0.314	-0.314	0.000	0.000	0.000	0.000
240	A	854	TRP	0	0.018	0.007	30.274	-0.208	-0.208	0.000	0.000	0.000	0.000
241	A	855	GLN	0	0.037	0.021	32.672	0.287	0.287	0.000	0.000	0.000	0.000
242	A	856	GLN	0	0.082	0.041	32.340	-0.371	-0.371	0.000	0.000	0.000	0.000
243	A	857	GLU	-1	-0.868	-0.928	32.301	-8.946	-8.946	0.000	0.000	0.000	0.000
244	A	858	ARG	1	0.974	0.977	25.529	11.724	11.724	0.000	0.000	0.000	0.000
245	A	859	ALA	0	-0.055	-0.033	29.066	-0.279	-0.279	0.000	0.000	0.000	0.000
246	A	860	ARG	1	0.904	0.937	30.891	8.373	8.373	0.000	0.000	0.000	0.000
247	A	861	ARG	1	0.709	0.854	27.094	11.143	11.143	0.000	0.000	0.000	0.000
248	A	862	PRO	0	0.024	0.020	30.022	-0.216	-0.216	0.000	0.000	0.000	0.000
249	A	863	LYS	1	0.957	0.960	26.070	11.123	11.123	0.000	0.000	0.000	0.000
250	A	864	PHE	0	0.036	0.011	21.869	0.225	0.225	0.000	0.000	0.000	0.000
251	A	865	ALA	0	-0.034	-0.021	25.429	0.091	0.091	0.000	0.000	0.000	0.000
252	A	866	ASP	-1	-0.798	-0.882	26.916	-10.277	-10.277	0.000	0.000	0.000	0.000
253	A	867	ILE	0	0.011	0.011	26.971	0.247	0.247	0.000	0.000	0.000	0.000
254	A	868	VAL	0	0.000	0.006	25.525	0.213	0.213	0.000	0.000	0.000	0.000
255	A	869	SER	0	-0.047	-0.026	28.803	0.404	0.404	0.000	0.000	0.000	0.000
256	A	870	ILE	0	-0.010	-0.003	31.924	0.314	0.314	0.000	0.000	0.000	0.000
257	A	871	LEU	0	0.056	0.020	29.420	0.239	0.239	0.000	0.000	0.000	0.000
258	A	872	ASP	-1	-0.778	-0.868	30.926	-10.007	-10.007	0.000	0.000	0.000	0.000
259	A	873	LYS	1	0.898	0.953	33.672	9.017	9.017	0.000	0.000	0.000	0.000
260	A	874	LEU	0	0.026	0.021	36.079	0.184	0.184	0.000	0.000	0.000	0.000
261	A	875	ILE	0	-0.018	-0.016	32.693	0.138	0.138	0.000	0.000	0.000	0.000
262	A	876	ARG	1	0.805	0.891	33.227	9.194	9.194	0.000	0.000	0.000	0.000
263	A	877	ALA	0	0.008	0.025	39.128	0.198	0.198	0.000	0.000	0.000	0.000
264	A	878	PRO	0	0.049	0.026	40.781	0.034	0.034	0.000	0.000	0.000	0.000
265	A	879	ASP	-1	-0.869	-0.920	42.328	-6.708	-6.708	0.000	0.000	0.000	0.000
266	A	880	SER	0	-0.096	-0.064	41.563	-0.021	-0.021	0.000	0.000	0.000	0.000
267	A	881	LEU	0	-0.053	-0.035	37.758	-0.178	-0.178	0.000	0.000	0.000	0.000
268	A	882	LYS	1	0.941	0.968	41.857	6.531	6.531	0.000	0.000	0.000	0.000
269	A	883	THR	-1	-0.799	-0.859	43.996	-7.144	-7.144	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:602:LEU)