FMO DATABASE

FMODB ID: 4YGNN

Calculation Name: 2VPJ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion

Ligand 3-letter code: ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2VPJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q53G59

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	289
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4135581.909154
FMO2-HF: Nuclear repulsion	4022920.794344
FMO2-HF: Total energy	-112661.11481
FMO2-MP2: Total energy	-112984.31036

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:279:ALA)

Summations of interaction energy for fragment #1(A:279: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.
-221.489	-221.436	17.123	-10.016	-7.161	-0.125

Interaction energy analysis for fragmet #1(A:279:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.729 / q_NPA : 0.842

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	281	GLU	-1	-0.848	-0.923	3.859	-44.838	-43.495	-0.005	-0.588	-0.750	0.001
288	A	566	ARG	1	0.901	0.944	2.643	48.548	49.389	0.383	-0.425	-0.799	-0.003
289	A	567	GLU	-2	-1.559	-1.754	1.691	-167.500	-169.631	16.745	-9.003	-5.612	-0.123
4	A	282	VAL	0	-0.022	0.000	6.395	3.505	3.505	0.000	0.000	0.000	0.000
5	A	283	LEU	0	0.007	0.011	9.606	0.823	0.823	0.000	0.000	0.000	0.000
6	A	284	LEU	0	-0.001	0.001	12.493	0.685	0.685	0.000	0.000	0.000	0.000
7	A	285	VAL	0	-0.005	-0.014	15.470	0.546	0.546	0.000	0.000	0.000	0.000
8	A	286	VAL	0	0.040	0.012	19.141	0.312	0.312	0.000	0.000	0.000	0.000
9	A	287	GLY	0	0.006	0.014	21.690	0.374	0.374	0.000	0.000	0.000	0.000
10	A	288	GLY	0	0.034	0.009	25.495	-0.229	-0.229	0.000	0.000	0.000	0.000
11	A	289	PHE	0	-0.087	-0.064	27.660	0.403	0.403	0.000	0.000	0.000	0.000
12	A	290	GLY	0	0.089	0.039	30.267	-0.291	-0.291	0.000	0.000	0.000	0.000
13	A	291	SER	0	0.004	-0.004	31.290	0.290	0.290	0.000	0.000	0.000	0.000
14	A	292	GLN	0	-0.020	-0.010	31.800	0.218	0.218	0.000	0.000	0.000	0.000
15	A	293	GLN	0	-0.028	-0.012	35.806	0.318	0.318	0.000	0.000	0.000	0.000
16	A	294	SER	0	0.010	-0.004	34.041	0.280	0.280	0.000	0.000	0.000	0.000
17	A	295	PRO	0	-0.027	-0.017	31.896	-0.278	-0.278	0.000	0.000	0.000	0.000
18	A	296	ILE	0	-0.021	0.004	26.505	0.248	0.248	0.000	0.000	0.000	0.000
19	A	297	ASP	-1	-0.771	-0.892	27.057	-10.977	-10.977	0.000	0.000	0.000	0.000
20	A	298	VAL	0	0.021	0.025	23.428	-0.393	-0.393	0.000	0.000	0.000	0.000
21	A	299	VAL	0	0.022	0.021	18.452	-0.083	-0.083	0.000	0.000	0.000	0.000
22	A	300	GLU	-1	-0.773	-0.853	19.137	-14.073	-14.073	0.000	0.000	0.000	0.000
23	A	301	LYS	1	0.923	0.972	10.392	27.094	27.094	0.000	0.000	0.000	0.000
24	A	302	TYR	0	-0.007	0.004	14.064	0.550	0.550	0.000	0.000	0.000	0.000
25	A	303	ASP	-1	-0.733	-0.872	9.852	-34.895	-34.895	0.000	0.000	0.000	0.000
26	A	304	PRO	0	-0.002	0.008	9.228	1.647	1.647	0.000	0.000	0.000	0.000
27	A	305	LYS	1	0.831	0.908	6.319	36.397	36.397	0.000	0.000	0.000	0.000
28	A	306	THR	0	0.020	0.011	10.706	0.980	0.980	0.000	0.000	0.000	0.000
29	A	307	GLN	0	-0.055	-0.023	13.949	2.173	2.173	0.000	0.000	0.000	0.000
30	A	308	GLU	-1	-0.923	-0.950	15.508	-16.732	-16.732	0.000	0.000	0.000	0.000
31	A	309	TRP	0	-0.006	-0.035	15.970	-1.445	-1.445	0.000	0.000	0.000	0.000
32	A	310	SER	0	-0.013	-0.001	15.848	0.168	0.168	0.000	0.000	0.000	0.000
33	A	311	PHE	0	-0.018	-0.017	18.223	-0.173	-0.173	0.000	0.000	0.000	0.000
34	A	312	LEU	0	0.031	0.016	15.153	-0.588	-0.588	0.000	0.000	0.000	0.000
35	A	313	PRO	0	0.060	0.035	19.125	0.873	0.873	0.000	0.000	0.000	0.000
36	A	314	SER	0	-0.033	-0.007	21.660	-0.235	-0.235	0.000	0.000	0.000	0.000
37	A	315	ILE	0	-0.033	0.004	22.821	0.132	0.132	0.000	0.000	0.000	0.000
38	A	316	THR	0	-0.020	-0.035	25.129	0.463	0.463	0.000	0.000	0.000	0.000
39	A	317	ARG	1	0.835	0.902	28.384	10.150	10.150	0.000	0.000	0.000	0.000
40	A	318	LYS	1	0.851	0.927	28.701	9.856	9.856	0.000	0.000	0.000	0.000
41	A	319	ARG	1	0.762	0.855	26.572	11.924	11.924	0.000	0.000	0.000	0.000
42	A	320	ARG	1	0.813	0.905	28.240	9.357	9.357	0.000	0.000	0.000	0.000
43	A	321	TYR	0	-0.040	-0.052	29.688	0.222	0.222	0.000	0.000	0.000	0.000
44	A	322	VAL	0	0.004	0.012	24.827	0.191	0.191	0.000	0.000	0.000	0.000
45	A	323	ALA	0	0.053	0.042	23.413	-0.304	-0.304	0.000	0.000	0.000	0.000
46	A	324	SER	0	-0.047	-0.043	18.858	-0.174	-0.174	0.000	0.000	0.000	0.000
47	A	325	VAL	0	0.003	0.004	17.168	0.024	0.024	0.000	0.000	0.000	0.000
48	A	326	SER	0	0.008	-0.013	11.971	0.713	0.713	0.000	0.000	0.000	0.000
49	A	327	LEU	0	-0.054	-0.027	14.194	0.095	0.095	0.000	0.000	0.000	0.000
50	A	328	HIS	0	-0.073	-0.060	13.070	0.719	0.719	0.000	0.000	0.000	0.000
51	A	329	ASP	-1	-0.888	-0.939	8.708	-32.365	-32.365	0.000	0.000	0.000	0.000
52	A	330	ARG	1	0.861	0.927	11.602	17.285	17.285	0.000	0.000	0.000	0.000
53	A	331	ILE	0	-0.006	-0.003	14.440	-0.656	-0.656	0.000	0.000	0.000	0.000
54	A	332	TYR	0	0.056	0.018	16.272	1.402	1.402	0.000	0.000	0.000	0.000
55	A	333	VAL	0	-0.020	-0.006	19.603	-0.256	-0.256	0.000	0.000	0.000	0.000
56	A	334	ILE	0	0.011	-0.006	21.992	0.595	0.595	0.000	0.000	0.000	0.000
57	A	335	GLY	0	0.041	0.027	25.248	0.133	0.133	0.000	0.000	0.000	0.000
58	A	336	GLY	0	0.029	0.011	28.829	-0.146	-0.146	0.000	0.000	0.000	0.000
59	A	337	TYR	0	-0.119	-0.073	30.092	0.427	0.427	0.000	0.000	0.000	0.000
60	A	338	ASP	-1	-0.729	-0.841	32.715	-9.108	-9.108	0.000	0.000	0.000	0.000
61	A	339	GLY	0	0.015	0.021	34.294	0.105	0.105	0.000	0.000	0.000	0.000
62	A	340	ARG	1	0.875	0.939	37.357	7.918	7.918	0.000	0.000	0.000	0.000
63	A	341	SER	0	-0.013	-0.025	36.578	0.257	0.257	0.000	0.000	0.000	0.000
64	A	342	ARG	1	0.919	0.976	34.830	8.268	8.268	0.000	0.000	0.000	0.000
65	A	343	LEU	0	-0.044	-0.021	30.859	0.256	0.256	0.000	0.000	0.000	0.000
66	A	344	SER	0	0.062	0.037	31.888	-0.153	-0.153	0.000	0.000	0.000	0.000
67	A	345	SER	0	-0.046	-0.005	29.909	-0.314	-0.314	0.000	0.000	0.000	0.000
68	A	346	VAL	0	0.041	0.021	24.218	-0.129	-0.129	0.000	0.000	0.000	0.000
69	A	347	GLU	-1	-0.811	-0.875	23.941	-11.669	-11.669	0.000	0.000	0.000	0.000
70	A	348	CYS	0	-0.027	-0.011	19.810	-0.697	-0.697	0.000	0.000	0.000	0.000
71	A	349	LEU	0	0.057	0.038	17.357	0.605	0.605	0.000	0.000	0.000	0.000
72	A	350	ASP	-1	-0.782	-0.862	15.722	-18.110	-18.110	0.000	0.000	0.000	0.000
73	A	351	TYR	0	-0.033	-0.053	8.697	1.571	1.571	0.000	0.000	0.000	0.000
74	A	352	THR	0	-0.059	-0.031	11.036	-0.540	-0.540	0.000	0.000	0.000	0.000
75	A	353	ALA	0	-0.023	0.010	13.217	0.435	0.435	0.000	0.000	0.000	0.000
76	A	354	ASP	-1	-0.880	-0.938	15.649	-16.359	-16.359	0.000	0.000	0.000	0.000
77	A	355	GLU	-1	-0.961	-0.994	18.162	-15.383	-15.383	0.000	0.000	0.000	0.000
78	A	356	ASP	-1	-0.952	-0.962	20.608	-12.082	-12.082	0.000	0.000	0.000	0.000
79	A	357	GLY	0	-0.088	-0.044	21.344	0.629	0.629	0.000	0.000	0.000	0.000
80	A	358	VAL	0	0.016	-0.018	20.077	-0.651	-0.651	0.000	0.000	0.000	0.000
81	A	359	TRP	0	-0.061	-0.038	19.314	-0.484	-0.484	0.000	0.000	0.000	0.000
82	A	360	TYR	0	-0.054	-0.051	19.807	0.804	0.804	0.000	0.000	0.000	0.000
83	A	361	SER	0	-0.045	-0.023	24.616	-0.250	-0.250	0.000	0.000	0.000	0.000
84	A	362	VAL	0	-0.005	0.000	23.196	-0.048	-0.048	0.000	0.000	0.000	0.000
85	A	363	ALA	0	0.013	0.010	26.539	0.377	0.377	0.000	0.000	0.000	0.000
86	A	364	PRO	0	-0.076	-0.045	28.293	-0.311	-0.311	0.000	0.000	0.000	0.000
87	A	365	MET	0	-0.049	-0.002	28.687	0.001	0.001	0.000	0.000	0.000	0.000
88	A	366	ASN	0	-0.072	-0.068	31.074	0.513	0.513	0.000	0.000	0.000	0.000
89	A	367	VAL	0	-0.033	-0.009	33.365	0.367	0.367	0.000	0.000	0.000	0.000
90	A	368	ARG	1	0.850	0.924	33.067	7.940	7.940	0.000	0.000	0.000	0.000
91	A	369	ARG	1	0.787	0.852	29.888	10.250	10.250	0.000	0.000	0.000	0.000
92	A	370	GLY	0	0.017	0.032	30.553	-0.332	-0.332	0.000	0.000	0.000	0.000
93	A	371	LEU	0	-0.027	-0.035	29.367	0.208	0.208	0.000	0.000	0.000	0.000
94	A	372	ALA	0	0.045	0.026	28.467	0.238	0.238	0.000	0.000	0.000	0.000
95	A	373	GLY	0	0.046	0.041	25.387	-0.360	-0.360	0.000	0.000	0.000	0.000
96	A	374	ALA	0	-0.020	-0.031	22.190	0.292	0.292	0.000	0.000	0.000	0.000
97	A	375	THR	0	0.020	0.009	19.300	-0.719	-0.719	0.000	0.000	0.000	0.000
98	A	376	THR	0	0.030	0.012	15.380	0.577	0.577	0.000	0.000	0.000	0.000
99	A	377	LEU	0	-0.034	-0.014	17.973	-0.177	-0.177	0.000	0.000	0.000	0.000
100	A	378	GLY	0	-0.007	0.005	17.637	0.789	0.789	0.000	0.000	0.000	0.000
101	A	379	ASP	-1	-0.854	-0.916	16.889	-18.640	-18.640	0.000	0.000	0.000	0.000
102	A	380	MET	0	-0.019	-0.015	18.629	0.764	0.764	0.000	0.000	0.000	0.000
103	A	381	ILE	0	0.001	0.014	19.630	-0.526	-0.526	0.000	0.000	0.000	0.000
104	A	382	TYR	0	-0.028	-0.028	21.443	1.123	1.123	0.000	0.000	0.000	0.000
105	A	383	VAL	0	0.035	0.004	23.469	-0.407	-0.407	0.000	0.000	0.000	0.000
106	A	384	SER	0	-0.006	-0.008	26.178	0.371	0.371	0.000	0.000	0.000	0.000
107	A	385	GLY	0	0.066	0.048	29.160	-0.157	-0.157	0.000	0.000	0.000	0.000
108	A	386	GLY	0	0.002	-0.005	31.918	-0.123	-0.123	0.000	0.000	0.000	0.000
109	A	387	PHE	0	-0.032	-0.024	32.615	0.350	0.350	0.000	0.000	0.000	0.000
110	A	388	ASP	-1	-0.759	-0.881	35.098	-8.341	-8.341	0.000	0.000	0.000	0.000
111	A	389	GLY	0	-0.062	-0.034	37.462	0.083	0.083	0.000	0.000	0.000	0.000
112	A	390	SER	0	-0.098	-0.044	40.235	0.235	0.235	0.000	0.000	0.000	0.000
113	A	391	ARG	1	0.898	0.938	39.346	8.203	8.203	0.000	0.000	0.000	0.000
114	A	392	ARG	1	0.860	0.921	37.048	8.044	8.044	0.000	0.000	0.000	0.000
115	A	393	HIS	0	-0.070	-0.025	34.063	0.356	0.356	0.000	0.000	0.000	0.000
116	A	394	THR	0	0.009	-0.032	35.283	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	395	SER	0	0.048	0.046	34.285	-0.309	-0.309	0.000	0.000	0.000	0.000
118	A	396	MET	0	-0.004	0.014	27.408	-0.381	-0.381	0.000	0.000	0.000	0.000
119	A	397	GLU	-1	-0.756	-0.864	29.116	-9.748	-9.748	0.000	0.000	0.000	0.000
120	A	398	ARG	1	0.925	0.962	24.717	11.169	11.169	0.000	0.000	0.000	0.000
121	A	399	TYR	0	-0.046	-0.030	22.149	0.214	0.214	0.000	0.000	0.000	0.000
122	A	400	ASP	-1	-0.810	-0.918	23.522	-13.525	-13.525	0.000	0.000	0.000	0.000
123	A	401	PRO	0	0.013	-0.010	19.650	0.494	0.494	0.000	0.000	0.000	0.000
124	A	402	ASN	0	-0.080	-0.032	22.292	-0.225	-0.225	0.000	0.000	0.000	0.000
125	A	403	ILE	0	-0.062	-0.035	24.365	0.442	0.442	0.000	0.000	0.000	0.000
126	A	404	ASP	-1	-0.798	-0.856	26.189	-11.365	-11.365	0.000	0.000	0.000	0.000
127	A	405	GLN	0	0.010	-0.007	27.369	0.542	0.542	0.000	0.000	0.000	0.000
128	A	406	TRP	0	0.001	0.001	24.611	-0.446	-0.446	0.000	0.000	0.000	0.000
129	A	407	SER	0	-0.026	-0.009	29.396	0.506	0.506	0.000	0.000	0.000	0.000
130	A	408	MET	0	-0.003	-0.004	30.603	-0.319	-0.319	0.000	0.000	0.000	0.000
131	A	409	LEU	0	-0.043	-0.022	28.121	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	410	GLY	0	0.040	0.021	32.551	0.215	0.215	0.000	0.000	0.000	0.000
133	A	411	ASP	-1	-0.868	-0.920	33.289	-8.817	-8.817	0.000	0.000	0.000	0.000
134	A	412	MET	0	-0.029	-0.002	31.822	-0.077	-0.077	0.000	0.000	0.000	0.000
135	A	413	GLN	0	-0.025	-0.019	35.044	0.131	0.131	0.000	0.000	0.000	0.000
136	A	414	THR	0	-0.057	-0.032	36.354	0.319	0.319	0.000	0.000	0.000	0.000
137	A	415	ALA	0	-0.018	-0.014	35.922	-0.250	-0.250	0.000	0.000	0.000	0.000
138	A	416	ARG	1	0.784	0.854	31.750	9.529	9.529	0.000	0.000	0.000	0.000
139	A	417	GLU	-1	-0.828	-0.885	32.616	-9.135	-9.135	0.000	0.000	0.000	0.000
140	A	418	GLY	0	0.007	-0.005	30.296	0.128	0.128	0.000	0.000	0.000	0.000
141	A	419	ALA	0	0.029	0.016	29.395	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	420	GLY	0	0.030	0.026	25.106	-0.233	-0.233	0.000	0.000	0.000	0.000
143	A	421	LEU	0	-0.043	-0.029	23.229	0.305	0.305	0.000	0.000	0.000	0.000
144	A	422	VAL	0	0.011	0.008	19.170	-0.599	-0.599	0.000	0.000	0.000	0.000
145	A	423	VAL	0	-0.012	-0.009	18.441	0.697	0.697	0.000	0.000	0.000	0.000
146	A	424	ALA	0	0.043	0.019	18.803	-0.703	-0.703	0.000	0.000	0.000	0.000
147	A	425	SER	0	-0.022	-0.017	19.335	0.309	0.309	0.000	0.000	0.000	0.000
148	A	426	GLY	0	-0.001	0.010	20.141	0.499	0.499	0.000	0.000	0.000	0.000
149	A	427	VAL	0	-0.039	-0.016	21.710	0.533	0.533	0.000	0.000	0.000	0.000
150	A	428	ILE	0	0.010	0.010	22.708	-0.601	-0.601	0.000	0.000	0.000	0.000
151	A	429	TYR	0	0.017	-0.003	24.066	0.527	0.527	0.000	0.000	0.000	0.000
152	A	430	CYS	0	-0.033	-0.017	25.132	-0.412	-0.412	0.000	0.000	0.000	0.000
153	A	431	LEU	0	0.006	-0.003	24.932	0.394	0.394	0.000	0.000	0.000	0.000
154	A	432	GLY	0	0.053	0.037	28.790	-0.139	-0.139	0.000	0.000	0.000	0.000
155	A	433	GLY	0	0.016	0.004	31.745	0.066	0.066	0.000	0.000	0.000	0.000
156	A	434	TYR	0	-0.068	-0.039	32.879	0.211	0.211	0.000	0.000	0.000	0.000
157	A	435	ASP	-1	-0.721	-0.841	36.420	-7.863	-7.863	0.000	0.000	0.000	0.000
158	A	436	GLY	0	-0.054	-0.028	38.942	0.089	0.089	0.000	0.000	0.000	0.000
159	A	437	LEU	0	-0.085	-0.039	41.307	0.165	0.165	0.000	0.000	0.000	0.000
160	A	438	ASN	0	-0.057	-0.054	40.977	0.127	0.127	0.000	0.000	0.000	0.000
161	A	439	ILE	0	-0.003	0.000	35.753	-0.171	-0.171	0.000	0.000	0.000	0.000
162	A	440	LEU	0	-0.036	-0.018	34.922	0.198	0.198	0.000	0.000	0.000	0.000
163	A	441	ASN	0	0.011	-0.011	34.263	-0.137	-0.137	0.000	0.000	0.000	0.000
164	A	442	SER	0	0.023	0.029	34.063	-0.233	-0.233	0.000	0.000	0.000	0.000
165	A	443	VAL	0	0.022	0.015	29.206	-0.228	-0.228	0.000	0.000	0.000	0.000
166	A	444	GLU	-1	-0.731	-0.842	30.914	-8.739	-8.739	0.000	0.000	0.000	0.000
167	A	445	LYS	1	0.960	0.986	28.173	9.776	9.776	0.000	0.000	0.000	0.000
168	A	446	TYR	0	0.053	0.014	27.130	0.498	0.498	0.000	0.000	0.000	0.000
169	A	447	ASP	-1	-0.780	-0.870	27.225	-11.507	-11.507	0.000	0.000	0.000	0.000
170	A	448	PRO	0	-0.012	-0.014	24.416	0.373	0.373	0.000	0.000	0.000	0.000
171	A	449	HIS	1	0.803	0.886	25.419	11.665	11.665	0.000	0.000	0.000	0.000
172	A	450	THR	0	-0.010	-0.004	29.886	0.196	0.196	0.000	0.000	0.000	0.000
173	A	451	GLY	0	0.015	0.018	31.362	0.268	0.268	0.000	0.000	0.000	0.000
174	A	452	HIS	0	-0.051	-0.031	32.479	0.159	0.159	0.000	0.000	0.000	0.000
175	A	453	TRP	0	-0.006	-0.008	28.064	-0.384	-0.384	0.000	0.000	0.000	0.000
176	A	454	THR	0	-0.058	-0.029	32.816	0.277	0.277	0.000	0.000	0.000	0.000
177	A	455	ASN	0	-0.009	-0.014	33.165	-0.359	-0.359	0.000	0.000	0.000	0.000
178	A	456	VAL	0	-0.031	-0.005	30.138	0.024	0.024	0.000	0.000	0.000	0.000
179	A	457	THR	0	-0.018	-0.025	33.483	0.274	0.274	0.000	0.000	0.000	0.000
180	A	458	PRO	0	-0.072	-0.038	32.851	-0.296	-0.296	0.000	0.000	0.000	0.000
181	A	459	MET	0	-0.005	0.028	30.167	-0.139	-0.139	0.000	0.000	0.000	0.000
182	A	460	ALA	0	0.002	0.000	33.107	0.338	0.338	0.000	0.000	0.000	0.000
183	A	461	THR	0	-0.051	-0.019	33.462	0.341	0.341	0.000	0.000	0.000	0.000
184	A	462	LYS	1	0.881	0.948	33.958	7.607	7.607	0.000	0.000	0.000	0.000
185	A	463	ARG	1	0.808	0.871	29.819	10.324	10.324	0.000	0.000	0.000	0.000
186	A	464	SER	0	-0.027	0.002	32.007	-0.238	-0.238	0.000	0.000	0.000	0.000
187	A	465	GLY	0	0.025	-0.004	29.434	0.044	0.044	0.000	0.000	0.000	0.000
188	A	466	ALA	0	0.026	0.009	27.509	-0.112	-0.112	0.000	0.000	0.000	0.000
189	A	467	GLY	0	0.031	0.037	23.231	-0.173	-0.173	0.000	0.000	0.000	0.000
190	A	468	VAL	0	-0.035	-0.029	21.620	0.383	0.383	0.000	0.000	0.000	0.000
191	A	469	ALA	0	0.026	0.013	17.024	-0.716	-0.716	0.000	0.000	0.000	0.000
192	A	470	LEU	0	-0.022	0.000	16.108	0.856	0.856	0.000	0.000	0.000	0.000
193	A	471	LEU	0	0.009	-0.005	14.477	-1.291	-1.291	0.000	0.000	0.000	0.000
194	A	472	ASN	0	-0.020	-0.011	15.341	0.109	0.109	0.000	0.000	0.000	0.000
195	A	473	ASP	-1	-0.816	-0.884	16.720	-14.138	-14.138	0.000	0.000	0.000	0.000
196	A	474	HIS	0	-0.025	-0.027	20.005	1.274	1.274	0.000	0.000	0.000	0.000
197	A	475	ILE	0	-0.015	-0.003	20.499	-0.753	-0.753	0.000	0.000	0.000	0.000
198	A	476	TYR	0	0.034	0.013	20.143	0.523	0.523	0.000	0.000	0.000	0.000
199	A	477	VAL	0	-0.027	-0.025	22.751	-0.235	-0.235	0.000	0.000	0.000	0.000
200	A	478	VAL	0	0.015	-0.003	22.433	0.260	0.260	0.000	0.000	0.000	0.000
201	A	479	GLY	0	0.067	0.034	25.471	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	480	GLY	0	-0.008	-0.005	28.678	0.151	0.151	0.000	0.000	0.000	0.000
203	A	481	PHE	0	-0.038	-0.024	30.563	0.155	0.155	0.000	0.000	0.000	0.000
204	A	482	ASP	-1	-0.735	-0.862	34.390	-8.358	-8.358	0.000	0.000	0.000	0.000
205	A	483	GLY	0	-0.057	-0.045	37.004	0.191	0.191	0.000	0.000	0.000	0.000
206	A	484	THR	0	-0.099	-0.049	39.763	0.294	0.294	0.000	0.000	0.000	0.000
207	A	485	ALA	0	0.002	-0.007	38.101	0.075	0.075	0.000	0.000	0.000	0.000
208	A	486	HIS	0	0.018	0.003	33.860	-0.139	-0.139	0.000	0.000	0.000	0.000
209	A	487	LEU	0	-0.027	-0.003	31.627	0.084	0.084	0.000	0.000	0.000	0.000
210	A	488	SER	0	0.049	0.032	29.757	-0.241	-0.241	0.000	0.000	0.000	0.000
211	A	489	SER	0	0.015	0.017	28.994	-0.411	-0.411	0.000	0.000	0.000	0.000
212	A	490	VAL	0	0.028	0.019	24.396	-0.181	-0.181	0.000	0.000	0.000	0.000
213	A	491	GLU	-1	-0.768	-0.871	27.193	-9.446	-9.446	0.000	0.000	0.000	0.000
214	A	492	ALA	0	0.010	0.005	24.197	-0.530	-0.530	0.000	0.000	0.000	0.000
215	A	493	TYR	0	-0.037	-0.042	25.429	0.294	0.294	0.000	0.000	0.000	0.000
216	A	494	ASN	0	0.066	0.045	24.934	-0.841	-0.841	0.000	0.000	0.000	0.000
217	A	495	ILE	0	0.014	-0.005	21.669	0.428	0.428	0.000	0.000	0.000	0.000
218	A	496	ARG	1	0.760	0.861	22.262	12.967	12.967	0.000	0.000	0.000	0.000
219	A	497	THR	0	-0.034	-0.029	27.652	0.205	0.205	0.000	0.000	0.000	0.000
220	A	498	ASP	-1	-0.787	-0.824	30.033	-9.301	-9.301	0.000	0.000	0.000	0.000
221	A	499	SER	0	0.012	-0.009	30.211	0.206	0.206	0.000	0.000	0.000	0.000
222	A	500	TRP	0	-0.031	-0.020	27.211	-0.524	-0.524	0.000	0.000	0.000	0.000
223	A	501	THR	0	-0.039	-0.012	27.858	0.222	0.222	0.000	0.000	0.000	0.000
224	A	502	THR	0	-0.007	-0.013	29.213	-0.132	-0.132	0.000	0.000	0.000	0.000
225	A	503	VAL	0	-0.028	-0.005	24.215	0.011	0.011	0.000	0.000	0.000	0.000
226	A	504	THR	0	-0.003	-0.015	26.092	0.467	0.467	0.000	0.000	0.000	0.000
227	A	505	SER	0	-0.069	-0.047	26.454	-0.238	-0.238	0.000	0.000	0.000	0.000
228	A	506	MET	0	-0.031	0.004	24.791	-0.276	-0.276	0.000	0.000	0.000	0.000
229	A	507	THR	0	-0.033	-0.037	25.716	0.493	0.493	0.000	0.000	0.000	0.000
230	A	508	THR	0	-0.006	-0.002	27.918	0.553	0.553	0.000	0.000	0.000	0.000
231	A	509	PRO	0	-0.042	-0.027	29.240	-0.297	-0.297	0.000	0.000	0.000	0.000
232	A	510	ARG	1	0.771	0.850	25.060	12.455	12.455	0.000	0.000	0.000	0.000
233	A	511	CYS	0	-0.023	0.007	28.955	-0.047	-0.047	0.000	0.000	0.000	0.000
234	A	512	TYR	0	-0.021	-0.033	28.766	-0.052	-0.052	0.000	0.000	0.000	0.000
235	A	513	VAL	0	0.011	0.022	23.768	-0.134	-0.134	0.000	0.000	0.000	0.000
236	A	514	GLY	0	0.042	0.037	21.471	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	515	ALA	0	-0.011	-0.028	19.396	0.151	0.151	0.000	0.000	0.000	0.000
238	A	516	THR	0	0.005	0.012	13.408	-0.222	-0.222	0.000	0.000	0.000	0.000
239	A	517	VAL	0	-0.004	-0.007	11.144	0.835	0.835	0.000	0.000	0.000	0.000
240	A	518	LEU	0	-0.020	0.000	9.638	-1.585	-1.585	0.000	0.000	0.000	0.000
241	A	519	ARG	1	0.817	0.891	5.995	37.367	37.367	0.000	0.000	0.000	0.000
242	A	520	GLY	0	-0.007	0.005	8.120	1.414	1.414	0.000	0.000	0.000	0.000
243	A	521	ARG	1	0.886	0.946	10.976	22.162	22.162	0.000	0.000	0.000	0.000
244	A	522	LEU	0	0.024	0.022	13.763	-1.106	-1.106	0.000	0.000	0.000	0.000
245	A	523	TYR	0	-0.013	-0.010	12.527	0.472	0.472	0.000	0.000	0.000	0.000
246	A	524	ALA	0	0.008	0.007	17.703	0.249	0.249	0.000	0.000	0.000	0.000
247	A	525	ILE	0	-0.024	-0.022	17.452	-0.134	-0.134	0.000	0.000	0.000	0.000
248	A	526	ALA	0	0.011	0.014	21.516	0.419	0.419	0.000	0.000	0.000	0.000
249	A	527	GLY	0	0.056	0.028	24.878	0.132	0.132	0.000	0.000	0.000	0.000
250	A	528	TYR	0	-0.107	-0.061	27.867	0.167	0.167	0.000	0.000	0.000	0.000
251	A	529	ASP	-1	-0.758	-0.872	31.576	-9.472	-9.472	0.000	0.000	0.000	0.000
252	A	530	GLY	0	0.016	0.012	33.011	0.191	0.191	0.000	0.000	0.000	0.000
253	A	531	ASN	0	-0.112	-0.058	36.010	0.506	0.506	0.000	0.000	0.000	0.000
254	A	532	SER	0	-0.030	-0.030	33.263	0.216	0.216	0.000	0.000	0.000	0.000
255	A	533	LEU	0	-0.041	-0.013	30.714	-0.163	-0.163	0.000	0.000	0.000	0.000
256	A	534	LEU	0	0.016	0.020	27.716	0.067	0.067	0.000	0.000	0.000	0.000
257	A	535	SER	0	0.041	0.011	25.905	-0.092	-0.092	0.000	0.000	0.000	0.000
258	A	536	SER	0	-0.013	0.017	24.018	-0.668	-0.668	0.000	0.000	0.000	0.000
259	A	537	ILE	0	-0.010	-0.002	17.826	0.005	0.005	0.000	0.000	0.000	0.000
260	A	538	GLU	-1	-0.739	-0.840	21.119	-12.439	-12.439	0.000	0.000	0.000	0.000
261	A	539	CYS	0	-0.028	-0.007	16.328	-1.161	-1.161	0.000	0.000	0.000	0.000
262	A	540	TYR	0	-0.019	-0.027	18.443	0.420	0.420	0.000	0.000	0.000	0.000
263	A	541	ASP	-1	-0.846	-0.944	16.401	-18.171	-18.171	0.000	0.000	0.000	0.000
264	A	542	PRO	0	0.011	0.000	16.917	0.688	0.688	0.000	0.000	0.000	0.000
265	A	543	ILE	0	-0.076	-0.035	17.360	0.617	0.617	0.000	0.000	0.000	0.000
266	A	544	ILE	0	-0.054	-0.037	19.841	0.594	0.594	0.000	0.000	0.000	0.000
267	A	545	ASP	-1	-0.840	-0.866	21.982	-11.384	-11.384	0.000	0.000	0.000	0.000
268	A	546	SER	0	-0.001	-0.003	22.241	0.622	0.622	0.000	0.000	0.000	0.000
269	A	547	TRP	0	-0.039	-0.023	21.160	-0.994	-0.994	0.000	0.000	0.000	0.000
270	A	548	GLU	-1	-0.836	-0.913	21.310	-11.941	-11.941	0.000	0.000	0.000	0.000
271	A	549	VAL	0	-0.038	-0.028	21.513	-0.696	-0.696	0.000	0.000	0.000	0.000
272	A	550	VAL	0	-0.026	-0.010	17.358	-0.083	-0.083	0.000	0.000	0.000	0.000
273	A	551	THR	0	0.026	0.028	17.834	-0.068	-0.068	0.000	0.000	0.000	0.000
274	A	552	SER	0	-0.057	-0.050	20.769	0.884	0.884	0.000	0.000	0.000	0.000
275	A	553	MET	0	-0.059	0.017	20.877	-0.328	-0.328	0.000	0.000	0.000	0.000
276	A	554	GLY	0	0.010	0.006	22.771	0.570	0.570	0.000	0.000	0.000	0.000
277	A	555	THR	0	-0.072	-0.059	24.419	0.667	0.667	0.000	0.000	0.000	0.000
278	A	556	GLN	0	0.010	-0.009	26.162	-0.101	-0.101	0.000	0.000	0.000	0.000
279	A	557	ARG	1	0.783	0.847	22.121	13.958	13.958	0.000	0.000	0.000	0.000
280	A	558	CYS	0	-0.020	0.004	27.406	-0.090	-0.090	0.000	0.000	0.000	0.000
281	A	559	ASP	-1	-0.749	-0.848	27.247	-10.289	-10.289	0.000	0.000	0.000	0.000
282	A	560	ALA	0	0.025	0.016	23.663	0.227	0.227	0.000	0.000	0.000	0.000
283	A	561	GLY	0	0.010	0.032	22.235	-0.111	-0.111	0.000	0.000	0.000	0.000
284	A	562	VAL	0	-0.025	-0.024	17.745	-0.217	-0.217	0.000	0.000	0.000	0.000
285	A	563	CYS	0	-0.043	-0.004	14.840	-0.127	-0.127	0.000	0.000	0.000	0.000
286	A	564	VAL	0	0.050	0.021	8.806	0.018	0.018	0.000	0.000	0.000	0.000
287	A	565	LEU	0	0.010	0.040	8.613	0.893	0.893	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:279:ALA)