FMO DATABASE

FMODB ID: K89Z3

Calculation Name: 3EBB-A-Xray547

Preferred Name: Phospholipase A-2-activating protein

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EBB

Chain ID: A

ChEMBL ID: CHEMBL6114

UniProt ID: Q9Y263

Base Structure: X-ray

Registration Date: 2025-10-04

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	265
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3537282.712997
FMO2-HF: Nuclear repulsion	3433366.750328
FMO2-HF: Total energy	-103915.96267
FMO2-MP2: Total energy	-104215.051884

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:531:MET)

Summations of interaction energy for fragment #1(A:531:MET)

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.
-28.335	-27.146	-0.018	0.06	-1.231	-0.002

Interaction energy analysis for fragmet #1(A:531:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / 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	533	ILE	0	0.056	0.030	3.708	-0.296	0.802	-0.017	0.071	-1.152	-0.002
6	A	536	PRO	0	0.039	0.031	4.520	-6.985	-6.894	-0.001	-0.011	-0.079	0.000
4	A	534	TYR	0	-0.021	-0.011	6.077	4.716	4.716	0.000	0.000	0.000	0.000
5	A	535	PHE	0	-0.035	0.004	6.480	3.485	3.485	0.000	0.000	0.000	0.000
7	A	537	LYS	1	0.855	0.915	7.487	25.892	25.892	0.000	0.000	0.000	0.000
8	A	538	LYS	1	0.909	0.929	8.078	30.216	30.216	0.000	0.000	0.000	0.000
9	A	539	GLU	-1	-0.923	-0.960	11.834	-16.311	-16.311	0.000	0.000	0.000	0.000
10	A	540	ALA	0	-0.016	-0.008	14.372	-0.729	-0.729	0.000	0.000	0.000	0.000
11	A	541	VAL	0	-0.003	-0.005	15.136	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	542	THR	0	-0.019	-0.021	17.626	0.381	0.381	0.000	0.000	0.000	0.000
13	A	543	PHE	0	-0.067	-0.041	21.229	-0.087	-0.087	0.000	0.000	0.000	0.000
14	A	544	ASP	-1	-0.744	-0.833	22.072	-12.430	-12.430	0.000	0.000	0.000	0.000
15	A	545	GLN	0	-0.008	0.006	25.038	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	546	ALA	0	0.065	0.021	27.531	0.190	0.190	0.000	0.000	0.000	0.000
17	A	547	ASN	0	0.023	0.008	30.956	0.152	0.152	0.000	0.000	0.000	0.000
18	A	548	PRO	0	0.080	0.028	34.330	0.137	0.137	0.000	0.000	0.000	0.000
19	A	549	THR	0	0.036	0.020	36.907	0.168	0.168	0.000	0.000	0.000	0.000
20	A	550	GLN	0	-0.004	-0.004	36.505	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	551	ILE	0	-0.015	0.009	33.960	0.159	0.159	0.000	0.000	0.000	0.000
22	A	552	LEU	0	0.011	0.002	38.620	0.145	0.145	0.000	0.000	0.000	0.000
23	A	553	GLY	0	0.003	0.010	41.788	0.190	0.190	0.000	0.000	0.000	0.000
24	A	554	LYS	1	0.841	0.895	41.132	7.203	7.203	0.000	0.000	0.000	0.000
25	A	555	LEU	0	0.010	0.000	41.506	0.097	0.097	0.000	0.000	0.000	0.000
26	A	556	LYS	1	0.885	0.939	43.573	6.942	6.942	0.000	0.000	0.000	0.000
27	A	557	GLU	-1	-0.837	-0.891	45.860	-6.625	-6.625	0.000	0.000	0.000	0.000
28	A	558	LEU	0	-0.027	-0.026	43.465	0.106	0.106	0.000	0.000	0.000	0.000
29	A	559	ASN	0	0.022	0.009	47.231	0.063	0.063	0.000	0.000	0.000	0.000
30	A	560	GLY	0	0.013	0.008	48.703	0.114	0.114	0.000	0.000	0.000	0.000
31	A	561	THR	0	-0.059	-0.029	49.896	0.120	0.120	0.000	0.000	0.000	0.000
32	A	562	ALA	0	-0.001	0.012	49.739	0.019	0.019	0.000	0.000	0.000	0.000
33	A	563	PRO	0	-0.015	-0.011	51.165	0.117	0.117	0.000	0.000	0.000	0.000
34	A	564	GLU	-1	-0.826	-0.913	53.517	-5.650	-5.650	0.000	0.000	0.000	0.000
35	A	565	GLU	-1	-0.900	-0.952	54.757	-5.532	-5.532	0.000	0.000	0.000	0.000
36	A	566	LYS	1	0.774	0.882	47.743	6.344	6.344	0.000	0.000	0.000	0.000
37	A	567	LYS	1	0.820	0.923	49.661	5.603	5.603	0.000	0.000	0.000	0.000
38	A	568	LEU	0	-0.052	-0.024	45.032	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	569	THR	0	0.027	-0.018	49.610	0.076	0.076	0.000	0.000	0.000	0.000
40	A	570	GLU	-1	-0.857	-0.944	50.133	-6.221	-6.221	0.000	0.000	0.000	0.000
41	A	571	ASP	-1	-0.873	-0.935	49.822	-6.035	-6.035	0.000	0.000	0.000	0.000
42	A	572	ASP	-1	-0.824	-0.884	47.191	-6.466	-6.466	0.000	0.000	0.000	0.000
43	A	573	LEU	0	0.012	0.000	45.732	-0.231	-0.231	0.000	0.000	0.000	0.000
44	A	574	ILE	0	0.034	0.016	45.064	-0.201	-0.201	0.000	0.000	0.000	0.000
45	A	575	LEU	0	-0.056	-0.028	44.680	-0.164	-0.164	0.000	0.000	0.000	0.000
46	A	576	LEU	0	-0.008	-0.008	40.808	-0.218	-0.218	0.000	0.000	0.000	0.000
47	A	577	GLU	-1	-0.854	-0.933	40.323	-7.155	-7.155	0.000	0.000	0.000	0.000
48	A	578	LYS	1	0.936	0.986	40.834	6.616	6.616	0.000	0.000	0.000	0.000
49	A	579	ILE	0	-0.007	0.014	36.115	-0.171	-0.171	0.000	0.000	0.000	0.000
50	A	580	LEU	0	0.001	0.000	34.894	-0.259	-0.259	0.000	0.000	0.000	0.000
51	A	581	SER	0	0.000	-0.008	35.997	-0.179	-0.179	0.000	0.000	0.000	0.000
52	A	582	LEU	0	-0.015	0.002	36.117	-0.163	-0.163	0.000	0.000	0.000	0.000
53	A	583	ILE	0	-0.045	-0.017	30.833	-0.241	-0.241	0.000	0.000	0.000	0.000
54	A	584	CYS	0	-0.071	-0.040	31.649	-0.297	-0.297	0.000	0.000	0.000	0.000
55	A	585	ASN	0	-0.067	-0.036	32.569	-0.134	-0.134	0.000	0.000	0.000	0.000
56	A	586	SER	0	-0.043	-0.013	29.576	-0.181	-0.181	0.000	0.000	0.000	0.000
57	A	587	SER	0	0.005	0.008	31.481	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	588	SER	0	-0.007	-0.007	33.164	-0.145	-0.145	0.000	0.000	0.000	0.000
59	A	589	GLU	-1	-0.925	-0.958	34.174	-7.517	-7.517	0.000	0.000	0.000	0.000
60	A	590	LYS	1	0.884	0.929	35.466	8.025	8.025	0.000	0.000	0.000	0.000
61	A	591	PRO	0	0.030	0.020	35.516	0.213	0.213	0.000	0.000	0.000	0.000
62	A	592	THR	0	-0.004	-0.002	38.461	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	593	VAL	0	0.051	0.005	41.163	-0.073	-0.073	0.000	0.000	0.000	0.000
64	A	594	GLN	0	0.036	0.032	42.463	-0.060	-0.060	0.000	0.000	0.000	0.000
65	A	595	GLN	0	0.043	0.019	40.949	-0.142	-0.142	0.000	0.000	0.000	0.000
66	A	596	LEU	0	0.010	0.006	36.870	-0.058	-0.058	0.000	0.000	0.000	0.000
67	A	597	GLN	0	0.022	0.009	40.301	0.028	0.028	0.000	0.000	0.000	0.000
68	A	598	ILE	0	-0.014	0.006	43.481	0.046	0.046	0.000	0.000	0.000	0.000
69	A	599	LEU	0	-0.001	-0.002	35.975	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	600	TRP	0	0.023	0.006	38.664	-0.141	-0.141	0.000	0.000	0.000	0.000
71	A	601	LYS	1	0.878	0.925	41.409	6.328	6.328	0.000	0.000	0.000	0.000
72	A	602	ALA	0	0.014	0.006	41.767	0.058	0.058	0.000	0.000	0.000	0.000
73	A	603	ILE	0	-0.035	-0.024	37.460	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	604	ASN	0	-0.018	-0.001	40.750	0.008	0.008	0.000	0.000	0.000	0.000
75	A	605	CYS	0	-0.031	0.006	43.930	0.193	0.193	0.000	0.000	0.000	0.000
76	A	606	PRO	0	0.018	0.002	44.622	-0.114	-0.114	0.000	0.000	0.000	0.000
77	A	607	GLU	-1	-0.871	-0.944	42.262	-7.489	-7.489	0.000	0.000	0.000	0.000
78	A	608	ASP	-1	-0.853	-0.927	42.638	-6.808	-6.808	0.000	0.000	0.000	0.000
79	A	609	ILE	0	0.014	-0.004	43.756	-0.159	-0.159	0.000	0.000	0.000	0.000
80	A	610	VAL	0	-0.034	0.010	39.969	-0.104	-0.104	0.000	0.000	0.000	0.000
81	A	611	PHE	0	0.008	-0.006	37.676	-0.139	-0.139	0.000	0.000	0.000	0.000
82	A	612	PRO	0	0.012	0.001	37.330	-0.257	-0.257	0.000	0.000	0.000	0.000
83	A	613	ALA	0	0.050	0.026	37.735	-0.151	-0.151	0.000	0.000	0.000	0.000
84	A	614	LEU	0	0.025	0.015	35.076	-0.173	-0.173	0.000	0.000	0.000	0.000
85	A	615	ASP	-1	-0.835	-0.904	32.189	-9.728	-9.728	0.000	0.000	0.000	0.000
86	A	616	ILE	0	0.015	0.012	33.071	-0.233	-0.233	0.000	0.000	0.000	0.000
87	A	617	LEU	0	0.007	0.027	32.943	-0.185	-0.185	0.000	0.000	0.000	0.000
88	A	618	ARG	1	0.721	0.840	27.695	9.932	9.932	0.000	0.000	0.000	0.000
89	A	619	LEU	0	-0.037	-0.018	28.875	-0.430	-0.430	0.000	0.000	0.000	0.000
90	A	620	SER	0	0.006	-0.026	29.665	-0.147	-0.147	0.000	0.000	0.000	0.000
91	A	621	ILE	0	-0.060	-0.020	27.899	-0.078	-0.078	0.000	0.000	0.000	0.000
92	A	622	LYS	1	0.901	0.924	23.856	11.733	11.733	0.000	0.000	0.000	0.000
93	A	623	HIS	0	0.070	0.055	26.824	-0.363	-0.363	0.000	0.000	0.000	0.000
94	A	624	PRO	0	0.050	0.013	26.818	0.193	0.193	0.000	0.000	0.000	0.000
95	A	625	SER	0	-0.056	-0.035	29.095	0.224	0.224	0.000	0.000	0.000	0.000
96	A	626	VAL	0	0.013	0.008	32.112	0.260	0.260	0.000	0.000	0.000	0.000
97	A	627	ASN	0	-0.049	-0.029	26.777	0.102	0.102	0.000	0.000	0.000	0.000
98	A	628	GLU	-1	-0.865	-0.944	30.423	-9.614	-9.614	0.000	0.000	0.000	0.000
99	A	629	ASN	0	-0.032	-0.027	32.355	0.144	0.144	0.000	0.000	0.000	0.000
100	A	630	PHE	0	0.004	0.009	33.546	0.232	0.232	0.000	0.000	0.000	0.000
101	A	631	CYS	0	-0.035	-0.018	30.459	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	632	ASN	0	-0.002	-0.003	32.261	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	633	GLU	-1	-0.928	-0.972	33.947	-8.987	-8.987	0.000	0.000	0.000	0.000
104	A	634	LYS	1	0.833	0.924	35.141	7.644	7.644	0.000	0.000	0.000	0.000
105	A	635	GLU	-1	-0.871	-0.932	37.286	-7.407	-7.407	0.000	0.000	0.000	0.000
106	A	636	GLY	0	0.046	0.024	34.180	0.045	0.045	0.000	0.000	0.000	0.000
107	A	637	ALA	0	0.054	0.036	34.936	-0.136	-0.136	0.000	0.000	0.000	0.000
108	A	638	GLN	0	-0.012	0.014	36.561	0.069	0.069	0.000	0.000	0.000	0.000
109	A	639	PHE	0	0.008	-0.006	31.629	0.029	0.029	0.000	0.000	0.000	0.000
110	A	640	SER	0	-0.008	-0.034	32.622	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	641	SER	0	0.039	-0.001	34.314	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	642	HIS	0	-0.055	-0.024	37.277	0.083	0.083	0.000	0.000	0.000	0.000
113	A	643	LEU	0	-0.018	-0.017	32.063	0.011	0.011	0.000	0.000	0.000	0.000
114	A	644	ILE	0	-0.002	-0.006	32.573	-0.129	-0.129	0.000	0.000	0.000	0.000
115	A	645	ASN	0	0.007	0.009	35.191	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	646	LEU	0	-0.027	-0.009	36.454	0.049	0.049	0.000	0.000	0.000	0.000
117	A	647	LEU	0	-0.046	-0.022	31.087	-0.147	-0.147	0.000	0.000	0.000	0.000
118	A	648	ASN	0	0.067	0.039	34.965	-0.129	-0.129	0.000	0.000	0.000	0.000
119	A	649	PRO	0	0.024	0.009	36.082	0.121	0.121	0.000	0.000	0.000	0.000
120	A	650	LYS	1	0.883	0.938	37.696	7.740	7.740	0.000	0.000	0.000	0.000
121	A	651	GLY	0	0.061	0.049	40.197	0.198	0.198	0.000	0.000	0.000	0.000
122	A	652	LYS	1	0.855	0.933	39.992	7.471	7.471	0.000	0.000	0.000	0.000
123	A	653	PRO	0	0.045	0.008	36.095	-0.161	-0.161	0.000	0.000	0.000	0.000
124	A	654	ALA	0	-0.053	-0.026	35.050	-0.265	-0.265	0.000	0.000	0.000	0.000
125	A	655	ASN	0	-0.007	-0.022	35.085	-0.238	-0.238	0.000	0.000	0.000	0.000
126	A	656	GLN	0	0.056	0.043	33.626	-0.365	-0.365	0.000	0.000	0.000	0.000
127	A	657	LEU	0	-0.041	-0.022	29.091	-0.355	-0.355	0.000	0.000	0.000	0.000
128	A	658	LEU	0	-0.009	-0.012	30.122	-0.408	-0.408	0.000	0.000	0.000	0.000
129	A	659	ALA	0	0.045	0.052	31.274	-0.178	-0.178	0.000	0.000	0.000	0.000
130	A	660	LEU	0	0.023	0.012	27.480	-0.305	-0.305	0.000	0.000	0.000	0.000
131	A	661	ARG	1	0.926	0.967	26.370	10.329	10.329	0.000	0.000	0.000	0.000
132	A	662	THR	0	-0.002	-0.008	26.667	-0.272	-0.272	0.000	0.000	0.000	0.000
133	A	663	PHE	0	0.018	-0.008	26.971	-0.211	-0.211	0.000	0.000	0.000	0.000
134	A	664	CYS	0	-0.079	-0.027	22.665	-0.501	-0.501	0.000	0.000	0.000	0.000
135	A	665	ASN	0	0.019	-0.017	22.717	-0.924	-0.924	0.000	0.000	0.000	0.000
136	A	666	CYS	0	-0.042	-0.014	24.733	-0.075	-0.075	0.000	0.000	0.000	0.000
137	A	667	PHE	0	0.057	0.014	20.759	0.021	0.021	0.000	0.000	0.000	0.000
138	A	668	VAL	0	-0.011	0.010	20.801	-0.506	-0.506	0.000	0.000	0.000	0.000
139	A	669	GLY	0	0.007	0.018	22.336	-0.076	-0.076	0.000	0.000	0.000	0.000
140	A	670	GLN	0	0.021	0.001	24.819	-0.124	-0.124	0.000	0.000	0.000	0.000
141	A	671	ALA	0	0.025	0.027	25.751	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	672	GLY	0	0.050	0.018	26.976	0.094	0.094	0.000	0.000	0.000	0.000
143	A	673	GLN	0	-0.055	-0.039	21.204	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	674	LYS	1	0.950	0.978	24.563	10.714	10.714	0.000	0.000	0.000	0.000
145	A	675	LEU	0	-0.010	0.028	27.294	0.113	0.113	0.000	0.000	0.000	0.000
146	A	676	MET	0	0.003	0.016	25.050	0.337	0.337	0.000	0.000	0.000	0.000
147	A	677	MET	0	-0.025	-0.004	21.412	-0.112	-0.112	0.000	0.000	0.000	0.000
148	A	678	SER	0	-0.053	-0.020	25.859	0.240	0.240	0.000	0.000	0.000	0.000
149	A	679	GLN	0	0.000	-0.012	29.445	0.377	0.377	0.000	0.000	0.000	0.000
150	A	680	ARG	1	0.785	0.894	24.243	11.457	11.457	0.000	0.000	0.000	0.000
151	A	681	GLU	-1	-0.866	-0.922	27.649	-9.969	-9.969	0.000	0.000	0.000	0.000
152	A	682	SER	0	0.047	0.032	29.936	0.149	0.149	0.000	0.000	0.000	0.000
153	A	683	LEU	0	0.024	0.010	27.565	0.097	0.097	0.000	0.000	0.000	0.000
154	A	684	MET	0	-0.034	-0.027	22.245	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	685	SER	0	-0.010	-0.011	28.087	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	686	HIS	0	-0.033	-0.031	31.440	0.356	0.356	0.000	0.000	0.000	0.000
157	A	687	ALA	0	-0.041	-0.021	27.822	0.069	0.069	0.000	0.000	0.000	0.000
158	A	688	ILE	0	-0.007	-0.003	27.248	-0.142	-0.142	0.000	0.000	0.000	0.000
159	A	689	GLU	-1	-0.901	-0.950	29.933	-8.791	-8.791	0.000	0.000	0.000	0.000
160	A	690	LEU	0	-0.060	-0.013	30.829	0.145	0.145	0.000	0.000	0.000	0.000
161	A	691	LYS	1	0.898	0.981	29.108	10.043	10.043	0.000	0.000	0.000	0.000
162	A	692	SER	0	-0.013	-0.014	30.470	-0.126	-0.126	0.000	0.000	0.000	0.000
163	A	693	GLY	0	-0.002	0.000	33.954	0.141	0.141	0.000	0.000	0.000	0.000
164	A	694	SER	0	-0.022	-0.017	31.662	0.245	0.245	0.000	0.000	0.000	0.000
165	A	695	ASN	0	0.021	0.006	31.893	-0.352	-0.352	0.000	0.000	0.000	0.000
166	A	696	LYS	1	0.964	0.960	27.037	10.947	10.947	0.000	0.000	0.000	0.000
167	A	697	ASN	0	-0.037	-0.024	27.238	-0.732	-0.732	0.000	0.000	0.000	0.000
168	A	698	ILE	0	0.032	0.023	27.521	-0.314	-0.314	0.000	0.000	0.000	0.000
169	A	699	HIS	0	0.046	0.031	25.789	-0.557	-0.557	0.000	0.000	0.000	0.000
170	A	700	ILE	0	-0.028	-0.016	22.244	-0.465	-0.465	0.000	0.000	0.000	0.000
171	A	701	ALA	0	-0.032	0.002	22.849	-0.585	-0.585	0.000	0.000	0.000	0.000
172	A	702	LEU	0	0.032	0.020	24.195	-0.333	-0.333	0.000	0.000	0.000	0.000
173	A	703	ALA	0	0.012	0.009	20.158	-0.358	-0.358	0.000	0.000	0.000	0.000
174	A	704	THR	0	-0.043	-0.035	19.446	-0.927	-0.927	0.000	0.000	0.000	0.000
175	A	705	LEU	0	0.021	0.011	20.077	-0.457	-0.457	0.000	0.000	0.000	0.000
176	A	706	ALA	0	0.057	0.030	19.860	-0.202	-0.202	0.000	0.000	0.000	0.000
177	A	707	LEU	0	-0.031	0.000	14.206	-0.729	-0.729	0.000	0.000	0.000	0.000
178	A	708	ASN	0	-0.008	-0.013	16.200	-1.564	-1.564	0.000	0.000	0.000	0.000
179	A	709	TYR	0	0.051	-0.004	18.473	-0.068	-0.068	0.000	0.000	0.000	0.000
180	A	710	SER	0	-0.022	-0.027	14.633	-0.138	-0.138	0.000	0.000	0.000	0.000
181	A	711	VAL	0	-0.051	-0.021	13.290	-0.902	-0.902	0.000	0.000	0.000	0.000
182	A	712	CYS	0	-0.082	-0.034	14.891	-0.127	-0.127	0.000	0.000	0.000	0.000
183	A	713	PHE	0	0.061	0.006	17.366	0.045	0.045	0.000	0.000	0.000	0.000
184	A	714	HIS	0	-0.029	0.010	9.240	-1.632	-1.632	0.000	0.000	0.000	0.000
185	A	715	LYS	1	0.832	0.924	13.653	17.011	17.011	0.000	0.000	0.000	0.000
186	A	716	ASP	-1	-0.905	-0.947	15.552	-13.802	-13.802	0.000	0.000	0.000	0.000
187	A	717	HIS	0	0.034	0.020	14.644	-0.388	-0.388	0.000	0.000	0.000	0.000
188	A	718	ASN	0	-0.011	-0.011	19.224	0.460	0.460	0.000	0.000	0.000	0.000
189	A	719	ILE	0	0.021	0.001	19.866	-0.310	-0.310	0.000	0.000	0.000	0.000
190	A	720	GLU	-1	-0.784	-0.869	22.008	-11.169	-11.169	0.000	0.000	0.000	0.000
191	A	721	GLY	0	0.012	-0.006	22.753	0.120	0.120	0.000	0.000	0.000	0.000
192	A	722	LYS	1	0.763	0.869	14.465	19.120	19.120	0.000	0.000	0.000	0.000
193	A	723	ALA	0	0.010	0.016	20.167	-0.215	-0.215	0.000	0.000	0.000	0.000
194	A	724	GLN	0	0.049	0.035	22.951	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	725	CYS	0	-0.042	-0.020	18.353	0.211	0.211	0.000	0.000	0.000	0.000
196	A	726	LEU	0	0.000	-0.004	17.084	-0.181	-0.181	0.000	0.000	0.000	0.000
197	A	727	SER	0	0.024	0.022	20.690	0.152	0.152	0.000	0.000	0.000	0.000
198	A	728	LEU	0	0.012	0.017	22.831	0.222	0.222	0.000	0.000	0.000	0.000
199	A	729	ILE	0	-0.014	-0.022	17.196	0.144	0.144	0.000	0.000	0.000	0.000
200	A	730	SER	0	-0.026	-0.020	21.416	0.314	0.314	0.000	0.000	0.000	0.000
201	A	731	THR	0	0.036	0.001	23.275	0.430	0.430	0.000	0.000	0.000	0.000
202	A	732	ILE	0	-0.008	-0.016	23.693	0.407	0.407	0.000	0.000	0.000	0.000
203	A	733	LEU	0	-0.039	-0.029	19.255	0.092	0.092	0.000	0.000	0.000	0.000
204	A	734	GLU	-1	-0.964	-0.980	23.740	-10.749	-10.749	0.000	0.000	0.000	0.000
205	A	735	VAL	0	-0.064	-0.023	27.087	0.348	0.348	0.000	0.000	0.000	0.000
206	A	736	VAL	0	-0.068	-0.017	22.931	0.202	0.202	0.000	0.000	0.000	0.000
207	A	737	GLN	0	0.026	0.001	26.167	0.043	0.043	0.000	0.000	0.000	0.000
208	A	738	ASP	-1	-0.776	-0.878	24.268	-12.396	-12.396	0.000	0.000	0.000	0.000
209	A	739	LEU	0	0.071	0.028	21.315	-0.514	-0.514	0.000	0.000	0.000	0.000
210	A	740	GLU	-1	-0.802	-0.866	18.860	-16.823	-16.823	0.000	0.000	0.000	0.000
211	A	741	ALA	0	-0.014	-0.017	19.746	-0.618	-0.618	0.000	0.000	0.000	0.000
212	A	742	THR	0	0.009	-0.008	19.090	-0.407	-0.407	0.000	0.000	0.000	0.000
213	A	743	PHE	0	-0.002	-0.008	12.398	-0.804	-0.804	0.000	0.000	0.000	0.000
214	A	744	ARG	1	0.810	0.881	15.317	13.857	13.857	0.000	0.000	0.000	0.000
215	A	745	LEU	0	0.046	0.023	16.189	-0.622	-0.622	0.000	0.000	0.000	0.000
216	A	746	LEU	0	-0.005	0.007	13.713	-0.420	-0.420	0.000	0.000	0.000	0.000
217	A	747	VAL	0	-0.026	-0.018	11.080	-1.453	-1.453	0.000	0.000	0.000	0.000
218	A	748	ALA	0	-0.009	0.013	11.894	-1.314	-1.314	0.000	0.000	0.000	0.000
219	A	749	LEU	0	0.041	0.025	13.698	-0.532	-0.532	0.000	0.000	0.000	0.000
220	A	750	GLY	0	0.061	0.017	9.897	-0.271	-0.271	0.000	0.000	0.000	0.000
221	A	751	THR	0	-0.059	-0.040	9.520	-2.784	-2.784	0.000	0.000	0.000	0.000
222	A	752	LEU	0	-0.026	-0.005	10.729	0.010	0.010	0.000	0.000	0.000	0.000
223	A	753	ILE	0	0.026	0.008	10.498	0.629	0.629	0.000	0.000	0.000	0.000
224	A	754	SER	0	-0.055	-0.030	7.600	-2.727	-2.727	0.000	0.000	0.000	0.000
225	A	755	ASP	-1	-0.912	-0.969	8.541	-31.445	-31.445	0.000	0.000	0.000	0.000
226	A	756	ASP	-1	-0.756	-0.865	10.889	-15.858	-15.858	0.000	0.000	0.000	0.000
227	A	757	SER	0	0.022	-0.003	14.191	0.139	0.139	0.000	0.000	0.000	0.000
228	A	758	ASN	0	0.000	0.003	16.332	0.946	0.946	0.000	0.000	0.000	0.000
229	A	759	ALA	0	-0.003	0.009	15.328	0.693	0.693	0.000	0.000	0.000	0.000
230	A	760	VAL	0	0.006	0.007	13.864	0.453	0.453	0.000	0.000	0.000	0.000
231	A	761	GLN	0	0.003	-0.002	16.659	0.686	0.686	0.000	0.000	0.000	0.000
232	A	762	LEU	0	0.001	0.002	20.168	0.668	0.668	0.000	0.000	0.000	0.000
233	A	763	ALA	0	0.015	0.013	17.703	0.574	0.574	0.000	0.000	0.000	0.000
234	A	764	LYS	1	0.794	0.880	17.444	17.195	17.195	0.000	0.000	0.000	0.000
235	A	765	SER	0	-0.082	-0.045	21.410	0.668	0.668	0.000	0.000	0.000	0.000
236	A	766	LEU	0	0.013	0.001	22.892	0.514	0.514	0.000	0.000	0.000	0.000
237	A	767	GLY	0	0.033	0.048	23.375	0.193	0.193	0.000	0.000	0.000	0.000
238	A	768	VAL	0	0.034	0.010	18.316	-0.102	-0.102	0.000	0.000	0.000	0.000
239	A	769	ASP	-1	-0.767	-0.880	18.019	-15.420	-15.420	0.000	0.000	0.000	0.000
240	A	770	SER	0	-0.105	-0.052	18.973	-0.074	-0.074	0.000	0.000	0.000	0.000
241	A	771	GLN	0	0.029	0.036	21.712	-0.453	-0.453	0.000	0.000	0.000	0.000
242	A	772	ILE	0	-0.011	-0.020	15.467	0.286	0.286	0.000	0.000	0.000	0.000
243	A	773	LYS	1	0.932	0.952	19.030	15.288	15.288	0.000	0.000	0.000	0.000
244	A	774	LYS	1	0.918	0.968	20.060	12.912	12.912	0.000	0.000	0.000	0.000
245	A	775	TYR	0	0.040	0.017	18.367	0.195	0.195	0.000	0.000	0.000	0.000
246	A	776	SER	0	0.028	-0.006	16.914	-0.777	-0.777	0.000	0.000	0.000	0.000
247	A	777	SER	0	-0.077	-0.041	18.256	0.004	0.004	0.000	0.000	0.000	0.000
248	A	778	VAL	0	-0.016	-0.002	19.731	0.546	0.546	0.000	0.000	0.000	0.000
249	A	779	SER	0	-0.001	0.018	19.435	-0.995	-0.995	0.000	0.000	0.000	0.000
250	A	780	GLU	-1	-0.927	-0.958	19.493	-13.335	-13.335	0.000	0.000	0.000	0.000
251	A	781	PRO	0	0.005	-0.008	18.151	0.355	0.355	0.000	0.000	0.000	0.000
252	A	782	ALA	0	0.099	0.031	15.448	-0.579	-0.579	0.000	0.000	0.000	0.000
253	A	783	LYS	1	0.834	0.919	12.995	16.428	16.428	0.000	0.000	0.000	0.000
254	A	784	VAL	0	-0.015	-0.007	13.692	-1.290	-1.290	0.000	0.000	0.000	0.000
255	A	785	SER	0	0.025	0.014	15.475	-0.947	-0.947	0.000	0.000	0.000	0.000
256	A	786	GLU	-1	-0.851	-0.904	10.621	-26.086	-26.086	0.000	0.000	0.000	0.000
257	A	787	CYS	0	-0.049	-0.013	10.363	-2.741	-2.741	0.000	0.000	0.000	0.000
258	A	788	CYS	0	-0.032	0.010	11.271	-0.760	-0.760	0.000	0.000	0.000	0.000
259	A	789	ARG	1	0.880	0.914	11.594	20.663	20.663	0.000	0.000	0.000	0.000
260	A	790	PHE	0	-0.023	-0.027	4.932	-2.598	-2.598	0.000	0.000	0.000	0.000
261	A	791	ILE	0	0.006	-0.003	8.457	-1.719	-1.719	0.000	0.000	0.000	0.000
262	A	792	LEU	0	-0.017	-0.017	10.968	0.789	0.789	0.000	0.000	0.000	0.000
263	A	793	ASN	0	-0.044	-0.015	7.788	3.040	3.040	0.000	0.000	0.000	0.000
264	A	794	LEU	0	-0.072	-0.033	6.767	-1.566	-1.566	0.000	0.000	0.000	0.000
265	A	795	LEU	-1	-0.899	-0.922	10.778	-17.203	-17.203	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:531:MET)