FMO DATABASE

FMODB ID: 34NKL

Calculation Name: 2PB9-A-Xray549

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PB9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U193

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2152294.34897
FMO2-HF: Nuclear repulsion	2078897.166233
FMO2-HF: Total energy	-73397.182736
FMO2-MP2: Total energy	-73615.70382

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:268:GLU)

Summations of interaction energy for fragment #1(A:268:GLU)

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.
20.608	25.761	1.191	-2.159	-4.187	0.01

Interaction energy analysis for fragmet #1(A:268:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.045

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	270	TRP	0	0.058	0.044	3.662	-1.220	0.339	0.015	-0.517	-1.058	-0.001
4	A	271	ARG	1	0.985	0.996	3.404	21.309	22.127	0.008	-0.258	-0.567	-0.001
5	A	272	ILE	0	-0.017	0.001	3.748	3.313	3.777	0.005	-0.086	-0.384	0.000
36	A	303	LEU	0	-0.016	-0.001	2.717	-5.062	-3.083	1.164	-1.257	-1.886	0.012
37	A	304	PRO	0	0.022	0.015	4.012	-2.009	-1.878	0.000	-0.038	-0.094	0.000
40	A	307	TYR	0	0.009	-0.016	5.188	0.394	0.596	-0.001	-0.003	-0.198	0.000
6	A	273	TYR	0	0.020	0.008	6.637	2.046	2.046	0.000	0.000	0.000	0.000
7	A	274	GLU	-1	-0.854	-0.924	8.023	-4.345	-4.345	0.000	0.000	0.000	0.000
8	A	275	GLU	-1	-0.885	-0.941	8.316	-8.207	-8.207	0.000	0.000	0.000	0.000
9	A	276	LEU	0	0.008	0.002	10.442	0.896	0.896	0.000	0.000	0.000	0.000
10	A	277	THR	0	-0.005	-0.014	12.194	0.862	0.862	0.000	0.000	0.000	0.000
11	A	278	ASN	0	-0.025	-0.017	12.039	0.995	0.995	0.000	0.000	0.000	0.000
12	A	279	ALA	0	-0.023	0.000	14.563	0.308	0.308	0.000	0.000	0.000	0.000
13	A	280	VAL	0	0.003	-0.001	16.346	0.325	0.325	0.000	0.000	0.000	0.000
14	A	281	ARG	1	0.953	0.968	15.689	2.759	2.759	0.000	0.000	0.000	0.000
15	A	282	GLU	-1	-0.830	-0.897	19.039	-2.073	-2.073	0.000	0.000	0.000	0.000
16	A	283	PHE	0	0.009	0.004	20.371	0.161	0.161	0.000	0.000	0.000	0.000
17	A	284	GLU	-1	-0.857	-0.949	22.230	-0.850	-0.850	0.000	0.000	0.000	0.000
18	A	285	SER	0	-0.097	-0.051	23.627	0.067	0.067	0.000	0.000	0.000	0.000
19	A	286	ILE	0	-0.008	-0.005	24.095	0.040	0.040	0.000	0.000	0.000	0.000
20	A	287	ASN	0	0.000	0.008	26.912	0.080	0.080	0.000	0.000	0.000	0.000
21	A	288	PRO	0	0.078	0.051	25.635	0.081	0.081	0.000	0.000	0.000	0.000
22	A	289	VAL	0	0.003	-0.010	28.967	0.063	0.063	0.000	0.000	0.000	0.000
23	A	290	ARG	1	0.865	0.923	31.661	0.501	0.501	0.000	0.000	0.000	0.000
24	A	291	LEU	0	0.053	0.028	27.640	0.051	0.051	0.000	0.000	0.000	0.000
25	A	292	ILE	0	-0.006	0.018	26.153	0.038	0.038	0.000	0.000	0.000	0.000
26	A	293	PRO	0	-0.048	-0.027	27.235	0.014	0.014	0.000	0.000	0.000	0.000
27	A	294	GLU	-1	-0.863	-0.933	29.834	-0.086	-0.086	0.000	0.000	0.000	0.000
28	A	295	VAL	0	-0.074	-0.021	27.138	0.029	0.029	0.000	0.000	0.000	0.000
29	A	296	GLY	0	0.028	0.023	26.344	0.049	0.049	0.000	0.000	0.000	0.000
30	A	297	THR	0	-0.018	-0.028	22.194	0.067	0.067	0.000	0.000	0.000	0.000
31	A	298	ASN	0	-0.011	-0.017	17.887	-0.159	-0.159	0.000	0.000	0.000	0.000
32	A	299	PHE	0	0.021	0.000	16.048	-0.060	-0.060	0.000	0.000	0.000	0.000
33	A	300	VAL	0	-0.011	-0.014	13.447	0.072	0.072	0.000	0.000	0.000	0.000
34	A	301	TYR	0	-0.073	-0.039	8.167	-0.344	-0.344	0.000	0.000	0.000	0.000
35	A	302	SER	0	0.006	0.001	8.758	0.692	0.692	0.000	0.000	0.000	0.000
38	A	305	LEU	0	0.031	0.032	6.891	2.663	2.663	0.000	0.000	0.000	0.000
39	A	306	PRO	0	0.009	-0.005	8.328	-0.244	-0.244	0.000	0.000	0.000	0.000
41	A	308	ALA	0	-0.017	0.006	7.126	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	309	ARG	1	0.879	0.946	9.199	-5.937	-5.937	0.000	0.000	0.000	0.000
43	A	310	SER	0	-0.029	-0.034	11.049	-1.038	-1.038	0.000	0.000	0.000	0.000
44	A	311	THR	0	0.039	0.003	11.855	0.439	0.439	0.000	0.000	0.000	0.000
45	A	312	LYS	1	0.986	0.984	10.826	-3.748	-3.748	0.000	0.000	0.000	0.000
46	A	313	ASP	-1	-0.811	-0.870	7.552	10.282	10.282	0.000	0.000	0.000	0.000
47	A	314	VAL	0	-0.032	-0.028	7.797	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	315	ALA	0	-0.015	0.014	8.673	0.069	0.069	0.000	0.000	0.000	0.000
49	A	316	GLY	0	0.052	0.001	10.478	-0.331	-0.331	0.000	0.000	0.000	0.000
50	A	317	VAL	0	0.007	0.015	14.241	0.010	0.010	0.000	0.000	0.000	0.000
51	A	318	LYS	1	0.844	0.905	17.398	-0.599	-0.599	0.000	0.000	0.000	0.000
52	A	319	GLY	0	0.011	0.001	18.958	-0.120	-0.120	0.000	0.000	0.000	0.000
53	A	320	ARG	1	0.819	0.909	20.871	-0.395	-0.395	0.000	0.000	0.000	0.000
54	A	321	ILE	0	0.019	0.011	20.344	-0.074	-0.074	0.000	0.000	0.000	0.000
55	A	322	VAL	0	0.012	0.005	23.924	0.062	0.062	0.000	0.000	0.000	0.000
56	A	323	LYS	1	0.934	0.976	27.735	0.155	0.155	0.000	0.000	0.000	0.000
57	A	324	TYR	0	-0.015	-0.021	30.491	0.044	0.044	0.000	0.000	0.000	0.000
58	A	325	GLY	0	0.031	0.036	32.468	0.036	0.036	0.000	0.000	0.000	0.000
59	A	326	ASN	0	-0.011	-0.009	35.301	0.013	0.013	0.000	0.000	0.000	0.000
60	A	327	SER	0	0.033	-0.009	30.864	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	328	VAL	0	-0.006	0.013	26.225	0.063	0.063	0.000	0.000	0.000	0.000
62	A	329	LYS	1	0.924	0.972	26.369	0.316	0.316	0.000	0.000	0.000	0.000
63	A	330	ALA	0	0.006	0.001	21.232	0.106	0.106	0.000	0.000	0.000	0.000
64	A	331	VAL	0	-0.053	-0.021	23.324	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	332	GLY	0	0.017	0.007	21.126	0.070	0.070	0.000	0.000	0.000	0.000
66	A	333	PRO	0	-0.017	0.001	16.386	-0.160	-0.160	0.000	0.000	0.000	0.000
67	A	334	VAL	0	-0.004	0.008	11.617	0.278	0.278	0.000	0.000	0.000	0.000
68	A	335	GLU	-1	-0.796	-0.901	12.655	0.840	0.840	0.000	0.000	0.000	0.000
69	A	336	PHE	0	-0.008	-0.022	5.672	0.451	0.451	0.000	0.000	0.000	0.000
70	A	337	GLY	0	-0.025	-0.007	11.047	0.250	0.250	0.000	0.000	0.000	0.000
71	A	338	ALA	0	-0.025	0.003	13.886	-0.199	-0.199	0.000	0.000	0.000	0.000
72	A	339	SER	0	-0.038	-0.014	15.435	-0.270	-0.270	0.000	0.000	0.000	0.000
73	A	340	ASP	-1	-0.749	-0.874	16.323	1.810	1.810	0.000	0.000	0.000	0.000
74	A	341	HIS	0	-0.037	-0.038	18.697	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	342	LEU	0	0.048	0.028	17.840	0.057	0.057	0.000	0.000	0.000	0.000
76	A	343	ALA	0	0.001	0.010	14.498	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	344	ARG	1	0.929	0.944	15.627	-1.229	-1.229	0.000	0.000	0.000	0.000
78	A	345	ALA	0	0.011	0.024	18.129	0.000	0.000	0.000	0.000	0.000	0.000
79	A	346	VAL	0	0.018	0.012	13.590	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	347	LEU	0	0.016	-0.007	11.681	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	348	THR	0	-0.072	-0.031	15.324	0.083	0.083	0.000	0.000	0.000	0.000
82	A	349	TYR	0	-0.013	-0.032	17.598	-0.092	-0.092	0.000	0.000	0.000	0.000
83	A	350	MET	0	-0.073	-0.016	10.256	-0.097	-0.097	0.000	0.000	0.000	0.000
84	A	351	ARG	1	0.819	0.902	15.750	-1.221	-1.221	0.000	0.000	0.000	0.000
85	A	352	PHE	0	-0.038	-0.004	18.158	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	353	TYR	0	0.047	0.011	17.928	-0.127	-0.127	0.000	0.000	0.000	0.000
87	A	354	PRO	0	0.025	0.011	13.089	-0.132	-0.132	0.000	0.000	0.000	0.000
88	A	355	GLU	-1	-0.911	-0.961	11.940	-1.537	-1.537	0.000	0.000	0.000	0.000
89	A	356	TYR	0	-0.044	-0.030	12.511	-0.560	-0.560	0.000	0.000	0.000	0.000
90	A	357	ARG	1	0.928	0.949	6.075	4.108	4.108	0.000	0.000	0.000	0.000
91	A	358	SER	0	-0.043	-0.031	11.595	0.000	0.000	0.000	0.000	0.000	0.000
92	A	359	ALA	0	0.037	0.013	13.652	0.120	0.120	0.000	0.000	0.000	0.000
93	A	360	ILE	0	-0.016	0.003	17.116	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	361	ASN	0	-0.026	-0.006	19.954	0.084	0.084	0.000	0.000	0.000	0.000
95	A	362	ILE	0	0.014	0.012	23.185	-0.053	-0.053	0.000	0.000	0.000	0.000
96	A	363	ARG	1	0.879	0.935	26.538	0.296	0.296	0.000	0.000	0.000	0.000
97	A	364	TYR	0	0.057	0.028	30.209	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	365	SER	0	-0.048	-0.045	32.473	0.008	0.008	0.000	0.000	0.000	0.000
99	A	366	ARG	1	0.980	0.996	35.609	0.123	0.123	0.000	0.000	0.000	0.000
100	A	367	GLU	-1	-0.797	-0.882	37.148	-0.314	-0.314	0.000	0.000	0.000	0.000
101	A	368	ILE	0	-0.052	-0.009	30.921	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	369	ILE	0	-0.055	-0.032	31.752	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	370	GLU	-1	-0.885	-0.948	33.893	-0.199	-0.199	0.000	0.000	0.000	0.000
104	A	371	GLU	-1	-0.786	-0.907	34.295	-0.354	-0.354	0.000	0.000	0.000	0.000
105	A	372	ILE	0	-0.068	-0.034	28.534	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	373	ILE	0	-0.066	-0.034	31.449	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	374	GLU	-1	-0.908	-0.946	33.895	-0.451	-0.451	0.000	0.000	0.000	0.000
108	A	375	ILE	0	0.024	0.007	29.302	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	376	ALA	0	-0.049	-0.029	29.771	-0.052	-0.052	0.000	0.000	0.000	0.000
110	A	377	GLN	0	-0.056	-0.033	30.766	0.019	0.019	0.000	0.000	0.000	0.000
111	A	378	GLU	-1	-0.928	-0.962	32.955	-0.620	-0.620	0.000	0.000	0.000	0.000
112	A	379	ARG	1	0.851	0.919	28.104	0.809	0.809	0.000	0.000	0.000	0.000
113	A	380	GLY	0	-0.003	0.026	28.750	-0.052	-0.052	0.000	0.000	0.000	0.000
114	A	381	PHE	0	-0.063	-0.027	25.852	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	382	LYS	1	0.891	0.934	26.748	0.383	0.383	0.000	0.000	0.000	0.000
116	A	383	VAL	0	0.020	0.006	26.937	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	384	SER	0	-0.051	-0.044	28.387	0.032	0.032	0.000	0.000	0.000	0.000
118	A	385	PHE	0	0.015	0.004	29.561	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	386	TYR	0	-0.044	-0.003	26.525	0.053	0.053	0.000	0.000	0.000	0.000
120	A	387	ASP	-1	-0.752	-0.865	31.467	0.174	0.174	0.000	0.000	0.000	0.000
121	A	388	ARG	1	0.841	0.922	28.503	-0.360	-0.360	0.000	0.000	0.000	0.000
122	A	389	ARG	1	0.840	0.888	34.469	-0.146	-0.146	0.000	0.000	0.000	0.000
123	A	390	GLU	-1	-0.862	-0.921	35.707	0.209	0.209	0.000	0.000	0.000	0.000
124	A	391	GLU	-1	-0.824	-0.896	31.351	0.602	0.602	0.000	0.000	0.000	0.000
125	A	392	PRO	0	-0.005	-0.011	33.514	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	393	GLU	-1	-0.810	-0.903	34.750	0.493	0.493	0.000	0.000	0.000	0.000
127	A	394	GLU	-1	-0.826	-0.915	31.950	0.853	0.853	0.000	0.000	0.000	0.000
128	A	395	ILE	0	-0.039	-0.016	29.181	0.065	0.065	0.000	0.000	0.000	0.000
129	A	396	LYS	1	0.826	0.913	30.918	-0.380	-0.380	0.000	0.000	0.000	0.000
130	A	397	ALA	0	-0.025	-0.002	32.815	0.014	0.014	0.000	0.000	0.000	0.000
131	A	398	LYS	1	0.783	0.901	27.403	-0.900	-0.900	0.000	0.000	0.000	0.000
132	A	399	GLU	-1	-0.883	-0.951	26.487	1.098	1.098	0.000	0.000	0.000	0.000
133	A	400	GLY	0	-0.049	-0.039	24.527	0.101	0.101	0.000	0.000	0.000	0.000
134	A	401	ALA	0	-0.014	-0.002	24.358	0.058	0.058	0.000	0.000	0.000	0.000
135	A	402	THR	0	0.004	-0.032	26.414	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	403	ILE	0	-0.083	-0.022	21.963	-0.050	-0.050	0.000	0.000	0.000	0.000
137	A	404	PRO	0	-0.007	-0.002	21.877	-0.069	-0.069	0.000	0.000	0.000	0.000
138	A	405	TRP	0	0.085	0.044	23.545	-0.072	-0.072	0.000	0.000	0.000	0.000
139	A	406	GLY	0	0.047	0.020	27.081	-0.073	-0.073	0.000	0.000	0.000	0.000
140	A	407	ILE	0	-0.037	-0.023	21.155	-0.085	-0.085	0.000	0.000	0.000	0.000
141	A	408	GLU	-1	-0.806	-0.903	24.075	0.890	0.890	0.000	0.000	0.000	0.000
142	A	409	THR	0	-0.046	-0.020	25.944	-0.067	-0.067	0.000	0.000	0.000	0.000
143	A	410	ALA	0	-0.008	-0.004	26.773	-0.055	-0.055	0.000	0.000	0.000	0.000
144	A	411	ILE	0	-0.019	0.002	22.092	-0.072	-0.072	0.000	0.000	0.000	0.000
145	A	412	LYS	1	0.867	0.927	26.527	-0.690	-0.690	0.000	0.000	0.000	0.000
146	A	413	ARG	1	0.765	0.907	29.345	-0.191	-0.191	0.000	0.000	0.000	0.000
147	A	414	ILE	0	-0.010	-0.001	27.876	-0.032	-0.032	0.000	0.000	0.000	0.000
148	A	415	LYS	1	0.930	0.957	29.758	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	416	GLU	-1	-0.820	-0.903	27.637	-0.190	-0.190	0.000	0.000	0.000	0.000
150	A	417	ARG	1	0.815	0.890	20.031	0.702	0.702	0.000	0.000	0.000	0.000
151	A	418	PRO	0	0.001	0.017	24.177	-0.084	-0.084	0.000	0.000	0.000	0.000
152	A	419	ASP	-1	-0.798	-0.863	22.047	-0.771	-0.771	0.000	0.000	0.000	0.000
153	A	420	ILE	0	-0.003	0.002	22.846	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	421	ILE	0	-0.030	-0.011	23.180	0.065	0.065	0.000	0.000	0.000	0.000
155	A	422	TYR	0	0.024	0.010	26.298	0.008	0.008	0.000	0.000	0.000	0.000
156	A	423	HIS	0	-0.016	-0.017	28.136	0.073	0.073	0.000	0.000	0.000	0.000
157	A	424	LEU	0	0.044	0.021	31.403	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	425	GLY	0	-0.002	0.012	33.851	0.031	0.031	0.000	0.000	0.000	0.000
159	A	426	ASP	-1	-0.809	-0.901	34.071	0.300	0.300	0.000	0.000	0.000	0.000
160	A	427	VAL	0	0.016	-0.009	36.708	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	428	GLY	0	0.002	0.010	36.670	0.036	0.036	0.000	0.000	0.000	0.000
162	A	429	LYS	1	0.882	0.939	31.508	-0.449	-0.449	0.000	0.000	0.000	0.000
163	A	430	GLU	-1	-0.776	-0.900	31.093	0.083	0.083	0.000	0.000	0.000	0.000
164	A	431	PRO	0	-0.026	-0.010	31.500	0.033	0.033	0.000	0.000	0.000	0.000
165	A	432	MET	0	-0.003	0.002	26.817	-0.053	-0.053	0.000	0.000	0.000	0.000
166	A	433	ILE	0	0.017	0.008	26.805	0.027	0.027	0.000	0.000	0.000	0.000
167	A	434	LEU	0	-0.034	-0.013	22.320	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	435	VAL	0	0.028	0.012	21.678	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	436	PHE	0	0.007	-0.008	17.947	0.006	0.006	0.000	0.000	0.000	0.000
170	A	437	GLY	0	0.014	-0.003	16.687	-0.085	-0.085	0.000	0.000	0.000	0.000
171	A	438	ARG	1	0.827	0.898	12.819	2.545	2.545	0.000	0.000	0.000	0.000
172	A	439	ASN	0	0.004	0.017	11.007	-0.242	-0.242	0.000	0.000	0.000	0.000
173	A	440	PRO	0	0.037	0.005	11.112	0.458	0.458	0.000	0.000	0.000	0.000
174	A	441	ARG	1	0.851	0.928	13.389	3.664	3.664	0.000	0.000	0.000	0.000
175	A	442	GLU	-1	-0.725	-0.849	15.594	-2.147	-2.147	0.000	0.000	0.000	0.000
176	A	443	VAL	0	-0.042	-0.003	16.130	0.282	0.282	0.000	0.000	0.000	0.000
177	A	444	LEU	0	-0.010	-0.003	18.143	0.213	0.213	0.000	0.000	0.000	0.000
178	A	445	GLU	-1	-0.914	-0.972	18.692	-2.085	-2.085	0.000	0.000	0.000	0.000
179	A	446	LYS	1	0.876	0.940	20.555	1.435	1.435	0.000	0.000	0.000	0.000
180	A	447	ILE	0	-0.031	-0.020	22.399	0.105	0.105	0.000	0.000	0.000	0.000
181	A	448	LYS	1	0.861	0.913	21.543	1.749	1.749	0.000	0.000	0.000	0.000
182	A	449	MET	0	-0.038	-0.009	24.526	0.058	0.058	0.000	0.000	0.000	0.000
183	A	450	LEU	0	-0.053	-0.004	27.858	0.064	0.064	0.000	0.000	0.000	0.000
184	A	451	ILE	-1	-0.949	-0.964	28.237	-0.653	-0.653	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:268:GLU)