FMO DATABASE

FMODB ID: LG569

Calculation Name: 1D2N-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphoaminophosphonic acid-adenylate ester | glycerol | magnesium ion

Ligand 3-letter code: ANP | GOL | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1D2N

Chain ID: A

ChEMBL ID:

UniProt ID: P18708

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	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3052502.339722
FMO2-HF: Nuclear repulsion	2955623.597085
FMO2-HF: Total energy	-96878.742637
FMO2-MP2: Total energy	-97159.056266

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:505:GLU)

Summations of interaction energy for fragment #1(A:505: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.
-114.375	-110.603	29.05	-15.71	-17.113	0.155

Interaction energy analysis for fragmet #1(A:505:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.030

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	507	TYR	0	0.068	0.022	3.392	4.895	7.448	0.036	-0.567	-2.022	-0.004
4	A	508	ALA	0	0.035	0.017	5.025	2.578	2.681	-0.001	-0.004	-0.098	0.000
6	A	510	TYR	0	-0.029	-0.027	3.437	-3.088	-2.077	0.031	-0.461	-0.580	0.003
69	A	573	ILE	0	0.025	0.015	2.930	0.913	1.505	0.070	-0.122	-0.540	0.000
70	A	574	LYS	1	0.780	0.890	1.750	-84.431	-80.742	14.812	-10.263	-8.239	0.107
71	A	575	ILE	0	0.023	0.009	1.801	-19.140	-23.715	14.091	-4.407	-5.110	0.047
72	A	576	CYS	0	-0.054	-0.030	3.638	4.703	5.102	0.011	0.114	-0.524	0.002
5	A	509	SER	0	-0.024	-0.011	5.989	0.794	0.794	0.000	0.000	0.000	0.000
7	A	511	ILE	0	-0.049	-0.020	7.865	-0.084	-0.084	0.000	0.000	0.000	0.000
8	A	512	MET	0	-0.036	-0.016	10.235	-0.736	-0.736	0.000	0.000	0.000	0.000
9	A	513	ASN	0	-0.014	-0.004	12.608	-0.389	-0.389	0.000	0.000	0.000	0.000
10	A	514	GLY	0	0.030	0.029	13.735	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	515	ILE	0	-0.030	-0.027	12.288	0.343	0.343	0.000	0.000	0.000	0.000
12	A	516	ILE	0	0.044	0.029	15.885	-0.134	-0.134	0.000	0.000	0.000	0.000
13	A	517	LYS	1	0.913	0.953	17.329	0.685	0.685	0.000	0.000	0.000	0.000
14	A	518	TRP	0	0.044	0.017	20.251	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	519	GLY	0	0.079	0.018	23.838	0.036	0.036	0.000	0.000	0.000	0.000
16	A	520	ASP	-1	-0.886	-0.932	23.751	0.052	0.052	0.000	0.000	0.000	0.000
17	A	521	PRO	0	-0.085	-0.046	23.022	0.013	0.013	0.000	0.000	0.000	0.000
18	A	522	VAL	0	-0.018	-0.005	18.143	0.080	0.080	0.000	0.000	0.000	0.000
19	A	523	THR	0	-0.020	-0.006	19.004	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	524	ARG	1	0.927	0.968	20.350	-0.646	-0.646	0.000	0.000	0.000	0.000
21	A	525	VAL	0	-0.028	-0.014	16.079	0.060	0.060	0.000	0.000	0.000	0.000
22	A	526	LEU	0	-0.028	-0.018	14.180	0.080	0.080	0.000	0.000	0.000	0.000
23	A	527	ASP	-1	-0.866	-0.927	17.088	-0.272	-0.272	0.000	0.000	0.000	0.000
24	A	528	ASP	-1	-0.889	-0.966	19.614	0.473	0.473	0.000	0.000	0.000	0.000
25	A	529	GLY	0	-0.012	-0.016	15.380	0.134	0.134	0.000	0.000	0.000	0.000
26	A	530	GLU	-1	-0.877	-0.946	15.631	-0.859	-0.859	0.000	0.000	0.000	0.000
27	A	531	LEU	0	-0.016	-0.005	16.879	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	532	LEU	0	0.005	0.004	16.199	0.040	0.040	0.000	0.000	0.000	0.000
29	A	533	VAL	0	0.010	0.033	12.453	0.154	0.154	0.000	0.000	0.000	0.000
30	A	534	GLN	0	0.006	-0.003	15.128	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	535	GLN	0	-0.046	-0.032	18.568	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	536	THR	0	-0.025	-0.037	13.952	0.096	0.096	0.000	0.000	0.000	0.000
33	A	537	LYS	1	0.915	0.966	16.333	0.954	0.954	0.000	0.000	0.000	0.000
34	A	538	ASN	0	-0.002	-0.023	17.725	-0.129	-0.129	0.000	0.000	0.000	0.000
35	A	539	SER	0	-0.009	0.010	21.031	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	540	ASP	-1	-0.849	-0.920	21.862	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	541	ARG	1	0.882	0.937	24.416	-0.178	-0.178	0.000	0.000	0.000	0.000
38	A	542	THR	0	0.000	0.011	21.179	0.033	0.033	0.000	0.000	0.000	0.000
39	A	543	PRO	0	0.035	0.037	19.541	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	544	LEU	0	-0.013	-0.010	16.011	0.060	0.060	0.000	0.000	0.000	0.000
41	A	545	VAL	0	0.018	0.015	16.163	-0.146	-0.146	0.000	0.000	0.000	0.000
42	A	546	SER	0	0.001	0.019	15.290	0.233	0.233	0.000	0.000	0.000	0.000
43	A	547	VAL	0	0.007	0.000	14.151	-0.265	-0.265	0.000	0.000	0.000	0.000
44	A	548	LEU	0	-0.026	0.006	14.891	0.464	0.464	0.000	0.000	0.000	0.000
45	A	549	LEU	0	0.022	0.006	13.333	-0.333	-0.333	0.000	0.000	0.000	0.000
46	A	550	GLU	-1	-0.792	-0.893	16.482	1.704	1.704	0.000	0.000	0.000	0.000
47	A	551	GLY	0	0.075	0.038	19.540	-0.209	-0.209	0.000	0.000	0.000	0.000
48	A	552	PRO	0	0.023	0.024	21.271	0.193	0.193	0.000	0.000	0.000	0.000
49	A	553	PRO	0	0.042	0.006	20.948	0.156	0.156	0.000	0.000	0.000	0.000
50	A	554	HIS	0	-0.035	-0.030	18.908	-0.257	-0.257	0.000	0.000	0.000	0.000
51	A	555	SER	0	-0.014	-0.004	19.563	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	556	GLY	0	0.034	0.016	15.878	-0.161	-0.161	0.000	0.000	0.000	0.000
53	A	557	LYS	1	0.780	0.905	14.287	-2.236	-2.236	0.000	0.000	0.000	0.000
54	A	558	THR	0	0.015	-0.001	9.420	-0.554	-0.554	0.000	0.000	0.000	0.000
55	A	559	ALA	0	0.002	0.011	9.436	0.409	0.409	0.000	0.000	0.000	0.000
56	A	560	LEU	0	0.027	0.005	10.318	-0.511	-0.511	0.000	0.000	0.000	0.000
57	A	561	ALA	0	0.011	0.009	9.999	-0.377	-0.377	0.000	0.000	0.000	0.000
58	A	562	ALA	0	-0.009	-0.009	5.948	0.025	0.025	0.000	0.000	0.000	0.000
59	A	563	LYS	1	0.799	0.888	6.968	1.337	1.337	0.000	0.000	0.000	0.000
60	A	564	ILE	0	0.005	0.006	9.661	-0.634	-0.634	0.000	0.000	0.000	0.000
61	A	565	ALA	0	0.018	-0.007	5.608	-0.253	-0.253	0.000	0.000	0.000	0.000
62	A	566	GLU	-1	-0.926	-0.937	6.701	-6.455	-6.455	0.000	0.000	0.000	0.000
63	A	567	GLU	-1	-0.863	-0.932	7.619	-3.334	-3.334	0.000	0.000	0.000	0.000
64	A	568	SER	0	-0.023	-0.022	8.448	-0.063	-0.063	0.000	0.000	0.000	0.000
65	A	569	ASN	0	-0.066	-0.031	9.457	-0.389	-0.389	0.000	0.000	0.000	0.000
66	A	570	PHE	0	-0.018	-0.013	8.843	0.184	0.184	0.000	0.000	0.000	0.000
67	A	571	PRO	0	-0.014	-0.003	7.947	-1.271	-1.271	0.000	0.000	0.000	0.000
68	A	572	PHE	0	-0.034	-0.012	6.910	-0.728	-0.728	0.000	0.000	0.000	0.000
73	A	577	SER	0	0.010	0.001	6.555	-3.439	-3.439	0.000	0.000	0.000	0.000
74	A	578	PRO	0	0.034	0.001	8.225	-0.179	-0.179	0.000	0.000	0.000	0.000
75	A	579	ASP	-1	-0.864	-0.909	9.598	7.440	7.440	0.000	0.000	0.000	0.000
76	A	580	LYS	1	0.884	0.929	6.644	-11.153	-11.153	0.000	0.000	0.000	0.000
77	A	581	MET	0	-0.018	-0.004	10.986	-0.461	-0.461	0.000	0.000	0.000	0.000
78	A	582	ILE	0	0.041	0.029	13.601	-0.654	-0.654	0.000	0.000	0.000	0.000
79	A	583	GLY	0	-0.007	-0.003	16.492	-0.172	-0.172	0.000	0.000	0.000	0.000
80	A	584	PHE	0	-0.056	-0.016	13.689	-0.154	-0.154	0.000	0.000	0.000	0.000
81	A	585	SER	0	0.052	0.023	18.332	0.006	0.006	0.000	0.000	0.000	0.000
82	A	586	GLU	-1	-0.743	-0.890	19.054	2.503	2.503	0.000	0.000	0.000	0.000
83	A	587	THR	0	0.024	0.010	19.039	0.214	0.214	0.000	0.000	0.000	0.000
84	A	588	ALA	0	-0.009	0.004	17.409	0.114	0.114	0.000	0.000	0.000	0.000
85	A	589	LYS	1	0.842	0.906	14.552	-3.512	-3.512	0.000	0.000	0.000	0.000
86	A	590	CYS	0	-0.011	0.002	14.321	0.472	0.472	0.000	0.000	0.000	0.000
87	A	591	GLN	0	0.010	0.013	15.765	0.135	0.135	0.000	0.000	0.000	0.000
88	A	592	ALA	0	0.015	0.014	11.165	0.093	0.093	0.000	0.000	0.000	0.000
89	A	593	MET	0	0.007	0.001	10.853	0.873	0.873	0.000	0.000	0.000	0.000
90	A	594	LYS	1	0.903	0.932	11.809	-2.526	-2.526	0.000	0.000	0.000	0.000
91	A	595	LYS	1	0.822	0.911	10.897	-3.464	-3.464	0.000	0.000	0.000	0.000
92	A	596	ILE	0	0.018	0.002	6.297	-0.066	-0.066	0.000	0.000	0.000	0.000
93	A	597	PHE	0	0.034	0.004	9.172	-0.332	-0.332	0.000	0.000	0.000	0.000
94	A	598	ASP	-1	-0.889	-0.939	11.967	1.333	1.333	0.000	0.000	0.000	0.000
95	A	599	ASP	-1	-0.841	-0.911	9.900	2.579	2.579	0.000	0.000	0.000	0.000
96	A	600	ALA	0	0.025	0.026	9.708	-0.879	-0.879	0.000	0.000	0.000	0.000
97	A	601	TYR	0	-0.006	-0.002	11.181	-0.682	-0.682	0.000	0.000	0.000	0.000
98	A	602	LYS	1	0.808	0.902	13.474	-1.994	-1.994	0.000	0.000	0.000	0.000
99	A	603	SER	0	-0.004	0.011	11.272	-0.575	-0.575	0.000	0.000	0.000	0.000
100	A	604	GLN	0	0.009	-0.014	13.388	0.173	0.173	0.000	0.000	0.000	0.000
101	A	605	LEU	0	-0.015	0.009	12.761	0.156	0.156	0.000	0.000	0.000	0.000
102	A	606	SER	0	-0.003	-0.012	9.733	-0.745	-0.745	0.000	0.000	0.000	0.000
103	A	607	CYS	0	-0.030	0.008	6.952	0.368	0.368	0.000	0.000	0.000	0.000
104	A	608	VAL	0	0.000	-0.005	6.400	1.451	1.451	0.000	0.000	0.000	0.000
105	A	609	VAL	0	0.037	0.025	5.754	-1.601	-1.601	0.000	0.000	0.000	0.000
106	A	610	VAL	0	-0.043	-0.031	7.268	2.887	2.887	0.000	0.000	0.000	0.000
107	A	611	ASP	-1	-0.779	-0.864	8.849	5.000	5.000	0.000	0.000	0.000	0.000
108	A	612	ASP	-1	-0.831	-0.927	10.680	3.893	3.893	0.000	0.000	0.000	0.000
109	A	613	ILE	0	0.054	0.028	14.154	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	614	GLU	-1	-0.766	-0.860	15.639	2.779	2.779	0.000	0.000	0.000	0.000
111	A	615	ARG	1	0.838	0.926	15.061	-3.558	-3.558	0.000	0.000	0.000	0.000
112	A	616	LEU	0	-0.021	-0.012	11.141	-0.118	-0.118	0.000	0.000	0.000	0.000
113	A	617	LEU	0	0.000	-0.006	15.258	-0.171	-0.171	0.000	0.000	0.000	0.000
114	A	618	ASP	-1	-0.828	-0.862	18.660	2.931	2.931	0.000	0.000	0.000	0.000
115	A	619	TYR	0	0.021	0.006	20.662	-0.271	-0.271	0.000	0.000	0.000	0.000
116	A	620	VAL	0	-0.024	-0.014	22.914	0.018	0.018	0.000	0.000	0.000	0.000
117	A	621	PRO	0	0.023	0.007	25.992	-0.053	-0.053	0.000	0.000	0.000	0.000
118	A	622	ILE	0	0.000	0.000	28.933	-0.096	-0.096	0.000	0.000	0.000	0.000
119	A	623	GLY	0	-0.035	-0.005	31.036	0.050	0.050	0.000	0.000	0.000	0.000
120	A	624	PRO	0	0.050	0.036	28.191	-0.062	-0.062	0.000	0.000	0.000	0.000
121	A	625	ARG	1	0.877	0.923	27.522	-1.354	-1.354	0.000	0.000	0.000	0.000
122	A	626	PHE	0	0.024	0.002	23.070	0.081	0.081	0.000	0.000	0.000	0.000
123	A	627	SER	0	-0.031	-0.034	20.607	-0.235	-0.235	0.000	0.000	0.000	0.000
124	A	628	ASN	0	0.071	0.028	21.738	0.200	0.200	0.000	0.000	0.000	0.000
125	A	629	LEU	0	-0.015	-0.005	21.814	0.008	0.008	0.000	0.000	0.000	0.000
126	A	630	VAL	0	-0.010	-0.020	16.651	0.077	0.077	0.000	0.000	0.000	0.000
127	A	631	LEU	0	0.022	0.020	18.523	0.243	0.243	0.000	0.000	0.000	0.000
128	A	632	GLN	0	-0.005	-0.015	20.753	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	633	ALA	0	-0.022	-0.012	17.508	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	634	LEU	0	0.009	-0.004	14.133	0.144	0.144	0.000	0.000	0.000	0.000
131	A	635	LEU	0	0.018	0.018	17.669	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	636	VAL	0	-0.049	-0.019	20.137	-0.196	-0.196	0.000	0.000	0.000	0.000
133	A	637	LEU	0	-0.054	-0.039	14.131	-0.174	-0.174	0.000	0.000	0.000	0.000
134	A	638	LEU	0	-0.014	-0.012	15.567	0.047	0.047	0.000	0.000	0.000	0.000
135	A	639	LYS	1	0.968	0.991	17.732	-1.648	-1.648	0.000	0.000	0.000	0.000
136	A	640	LYS	1	0.877	0.962	18.582	-1.853	-1.853	0.000	0.000	0.000	0.000
137	A	641	ALA	0	0.029	0.017	18.199	0.184	0.184	0.000	0.000	0.000	0.000
138	A	642	PRO	0	0.003	-0.006	15.919	0.085	0.085	0.000	0.000	0.000	0.000
139	A	643	PRO	0	-0.054	-0.020	18.238	-0.118	-0.118	0.000	0.000	0.000	0.000
140	A	644	GLN	0	0.039	0.005	20.656	-0.093	-0.093	0.000	0.000	0.000	0.000
141	A	645	GLY	0	0.011	0.015	22.250	-0.065	-0.065	0.000	0.000	0.000	0.000
142	A	646	ARG	1	0.815	0.921	16.908	-0.444	-0.444	0.000	0.000	0.000	0.000
143	A	647	LYS	1	0.806	0.895	16.364	0.226	0.226	0.000	0.000	0.000	0.000
144	A	648	LEU	0	-0.045	-0.029	11.112	-0.073	-0.073	0.000	0.000	0.000	0.000
145	A	649	LEU	0	0.027	0.028	11.299	0.005	0.005	0.000	0.000	0.000	0.000
146	A	650	ILE	0	-0.025	-0.015	10.530	0.693	0.693	0.000	0.000	0.000	0.000
147	A	651	ILE	0	0.035	0.009	9.033	-0.608	-0.608	0.000	0.000	0.000	0.000
148	A	652	GLY	0	0.022	0.018	10.703	1.163	1.163	0.000	0.000	0.000	0.000
149	A	653	THR	0	-0.042	-0.048	11.617	-0.639	-0.639	0.000	0.000	0.000	0.000
150	A	654	THR	0	0.006	-0.023	14.431	0.092	0.092	0.000	0.000	0.000	0.000
151	A	655	SER	0	-0.054	-0.055	17.637	-0.253	-0.253	0.000	0.000	0.000	0.000
152	A	656	ARG	1	0.787	0.874	20.574	-1.869	-1.869	0.000	0.000	0.000	0.000
153	A	657	LYS	1	0.935	0.958	22.782	-1.210	-1.210	0.000	0.000	0.000	0.000
154	A	658	ASP	-1	-0.766	-0.848	23.628	1.498	1.498	0.000	0.000	0.000	0.000
155	A	659	VAL	0	0.013	0.005	23.583	-0.031	-0.031	0.000	0.000	0.000	0.000
156	A	660	LEU	0	0.016	-0.008	18.665	0.022	0.022	0.000	0.000	0.000	0.000
157	A	661	GLN	0	-0.040	-0.020	23.180	-0.043	-0.043	0.000	0.000	0.000	0.000
158	A	662	GLU	-1	-0.952	-0.967	26.533	1.224	1.224	0.000	0.000	0.000	0.000
159	A	663	MET	0	-0.071	-0.032	22.838	0.067	0.067	0.000	0.000	0.000	0.000
160	A	664	GLU	-1	-0.921	-0.957	25.180	1.295	1.295	0.000	0.000	0.000	0.000
161	A	665	MET	0	-0.022	-0.005	18.700	0.101	0.101	0.000	0.000	0.000	0.000
162	A	666	LEU	0	-0.054	-0.030	21.934	0.068	0.068	0.000	0.000	0.000	0.000
163	A	667	ASN	0	-0.015	-0.002	23.490	-0.107	-0.107	0.000	0.000	0.000	0.000
164	A	668	ALA	0	-0.036	-0.013	21.279	-0.072	-0.072	0.000	0.000	0.000	0.000
165	A	669	PHE	0	-0.042	-0.030	15.483	0.186	0.186	0.000	0.000	0.000	0.000
166	A	670	SER	0	0.007	0.002	19.556	-0.210	-0.210	0.000	0.000	0.000	0.000
167	A	671	THR	0	0.007	0.003	19.529	-0.163	-0.163	0.000	0.000	0.000	0.000
168	A	672	THR	0	-0.018	-0.024	19.673	0.223	0.223	0.000	0.000	0.000	0.000
169	A	673	ILE	0	0.015	0.023	16.701	-0.157	-0.157	0.000	0.000	0.000	0.000
170	A	674	HIS	0	0.005	-0.008	19.394	0.090	0.090	0.000	0.000	0.000	0.000
171	A	675	VAL	0	-0.012	-0.005	16.912	-0.147	-0.147	0.000	0.000	0.000	0.000
172	A	676	PRO	0	0.022	0.018	20.295	0.103	0.103	0.000	0.000	0.000	0.000
173	A	677	ASN	0	-0.026	-0.026	22.494	0.095	0.095	0.000	0.000	0.000	0.000
174	A	678	ILE	0	-0.008	0.008	23.733	-0.067	-0.067	0.000	0.000	0.000	0.000
175	A	679	ALA	0	0.061	0.019	26.315	0.026	0.026	0.000	0.000	0.000	0.000
176	A	680	THR	0	-0.032	-0.027	29.674	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	681	GLY	0	0.047	0.016	31.139	0.003	0.003	0.000	0.000	0.000	0.000
178	A	682	GLU	-1	-0.964	-0.982	31.882	0.041	0.041	0.000	0.000	0.000	0.000
179	A	683	GLN	0	0.065	0.024	27.342	0.026	0.026	0.000	0.000	0.000	0.000
180	A	684	LEU	0	-0.026	-0.011	27.426	0.001	0.001	0.000	0.000	0.000	0.000
181	A	685	LEU	0	-0.054	-0.027	28.866	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	686	GLU	-1	-0.812	-0.895	26.291	-0.204	-0.204	0.000	0.000	0.000	0.000
183	A	687	ALA	0	-0.033	-0.030	24.515	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	688	LEU	0	-0.062	-0.040	25.274	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	689	GLU	-1	-0.986	-0.995	27.903	-0.140	-0.140	0.000	0.000	0.000	0.000
186	A	690	LEU	0	-0.042	-0.020	23.190	-0.075	-0.075	0.000	0.000	0.000	0.000
187	A	691	LEU	0	-0.050	-0.020	20.867	-0.060	-0.060	0.000	0.000	0.000	0.000
188	A	692	GLY	0	0.017	0.024	24.397	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	693	ASN	0	-0.017	-0.013	25.291	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	694	PHE	0	-0.020	-0.005	28.591	0.022	0.022	0.000	0.000	0.000	0.000
191	A	695	LYS	1	0.989	0.985	32.224	0.040	0.040	0.000	0.000	0.000	0.000
192	A	696	ASP	-1	-0.789	-0.884	35.377	-0.171	-0.171	0.000	0.000	0.000	0.000
193	A	697	LYS	1	0.977	0.998	37.010	0.036	0.036	0.000	0.000	0.000	0.000
194	A	698	GLU	-1	-0.886	-0.934	35.437	0.014	0.014	0.000	0.000	0.000	0.000
195	A	699	ARG	1	0.931	0.951	31.174	0.179	0.179	0.000	0.000	0.000	0.000
196	A	700	THR	0	-0.004	-0.014	35.289	0.021	0.021	0.000	0.000	0.000	0.000
197	A	701	THR	0	-0.064	-0.045	38.715	0.016	0.016	0.000	0.000	0.000	0.000
198	A	702	ILE	0	0.021	-0.002	33.103	0.023	0.023	0.000	0.000	0.000	0.000
199	A	703	ALA	0	0.005	0.002	36.347	0.026	0.026	0.000	0.000	0.000	0.000
200	A	704	GLN	0	-0.008	0.000	37.265	0.015	0.015	0.000	0.000	0.000	0.000
201	A	705	GLN	0	-0.043	-0.015	38.707	0.003	0.003	0.000	0.000	0.000	0.000
202	A	706	VAL	0	0.014	0.015	34.029	0.031	0.031	0.000	0.000	0.000	0.000
203	A	707	LYS	1	1.002	1.004	36.690	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	708	GLY	0	-0.014	0.001	38.154	0.004	0.004	0.000	0.000	0.000	0.000
205	A	709	LYS	1	0.846	0.922	37.382	-0.213	-0.213	0.000	0.000	0.000	0.000
206	A	710	LYS	1	0.956	0.977	34.251	-0.348	-0.348	0.000	0.000	0.000	0.000
207	A	711	VAL	0	-0.015	-0.002	30.148	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	712	TRP	0	0.067	0.017	27.065	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	713	ILE	0	0.043	0.041	25.476	0.067	0.067	0.000	0.000	0.000	0.000
210	A	714	GLY	0	0.058	0.036	22.322	-0.026	-0.026	0.000	0.000	0.000	0.000
211	A	715	ILE	0	0.033	0.012	18.060	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	716	LYS	1	0.982	0.979	14.831	-2.627	-2.627	0.000	0.000	0.000	0.000
213	A	717	LYS	1	0.803	0.891	19.387	-1.066	-1.066	0.000	0.000	0.000	0.000
214	A	718	LEU	0	0.013	0.001	23.025	-0.069	-0.069	0.000	0.000	0.000	0.000
215	A	719	LEU	0	0.034	0.017	18.479	-0.051	-0.051	0.000	0.000	0.000	0.000
216	A	720	MET	0	0.015	0.018	22.120	-0.094	-0.094	0.000	0.000	0.000	0.000
217	A	721	LEU	0	0.011	-0.002	24.268	-0.067	-0.067	0.000	0.000	0.000	0.000
218	A	722	ILE	0	-0.009	0.015	24.838	-0.060	-0.060	0.000	0.000	0.000	0.000
219	A	723	GLU	-1	-0.847	-0.929	23.876	0.093	0.093	0.000	0.000	0.000	0.000
220	A	724	MET	0	-0.049	-0.031	26.943	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	725	SER	0	-0.051	-0.048	29.620	-0.023	-0.023	0.000	0.000	0.000	0.000
222	A	726	LEU	0	-0.050	-0.023	27.964	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	727	GLN	0	-0.058	-0.028	28.919	-0.052	-0.052	0.000	0.000	0.000	0.000
224	A	728	MET	0	-0.046	-0.004	32.962	0.007	0.007	0.000	0.000	0.000	0.000
225	A	729	ASP	-1	-0.804	-0.895	36.358	0.063	0.063	0.000	0.000	0.000	0.000
226	A	730	PRO	0	-0.041	-0.048	38.172	0.011	0.011	0.000	0.000	0.000	0.000
227	A	731	GLU	-1	-0.927	-0.947	39.244	0.080	0.080	0.000	0.000	0.000	0.000
228	A	732	TYR	0	-0.059	-0.048	39.664	0.028	0.028	0.000	0.000	0.000	0.000
229	A	733	ARG	1	0.884	0.966	33.717	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	734	VAL	0	0.045	0.014	35.516	0.031	0.031	0.000	0.000	0.000	0.000
231	A	735	ARG	1	0.961	0.980	37.073	-0.173	-0.173	0.000	0.000	0.000	0.000
232	A	736	LYS	1	0.940	0.990	33.640	-0.377	-0.377	0.000	0.000	0.000	0.000
233	A	737	PHE	0	0.065	0.031	28.868	0.036	0.036	0.000	0.000	0.000	0.000
234	A	738	LEU	0	0.000	-0.015	33.455	0.038	0.038	0.000	0.000	0.000	0.000
235	A	739	ALA	0	-0.045	-0.009	35.978	0.009	0.009	0.000	0.000	0.000	0.000
236	A	740	LEU	0	0.002	-0.004	30.483	0.031	0.031	0.000	0.000	0.000	0.000
237	A	741	LEU	0	-0.014	-0.017	30.419	0.045	0.045	0.000	0.000	0.000	0.000
238	A	742	ARG	1	0.833	0.928	32.415	-0.341	-0.341	0.000	0.000	0.000	0.000
239	A	743	GLU	-1	-0.896	-0.948	33.747	0.515	0.515	0.000	0.000	0.000	0.000
240	A	744	GLU	-1	-0.871	-0.909	28.171	0.976	0.976	0.000	0.000	0.000	0.000
241	A	745	GLY	0	-0.009	0.003	30.292	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	746	ALA	0	-0.041	-0.032	31.739	0.053	0.053	0.000	0.000	0.000	0.000
243	A	747	SER	0	-0.024	-0.043	32.953	-0.065	-0.065	0.000	0.000	0.000	0.000
244	A	748	PRO	0	-0.064	-0.052	35.974	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	749	LEU	0	-0.089	-0.050	38.821	-0.035	-0.035	0.000	0.000	0.000	0.000
246	A	750	ASP	-2	-1.805	-1.834	35.035	1.429	1.429	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:505:GLU)