FMO DATABASE

FMODB ID: Z9RLN

Calculation Name: 4L72-B-Xray547

Preferred Name: Dipeptidyl peptidase IV

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | beta-d-mannopyranose

Ligand 3-letter code: NAG | BMA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4L72

Chain ID: B

ChEMBL ID: CHEMBL284

UniProt ID: P27487

Base Structure: X-ray

Registration Date: 2025-10-06

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	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2214478.774025
FMO2-HF: Nuclear repulsion	2134163.736858
FMO2-HF: Total energy	-80315.037166
FMO2-MP2: Total energy	-80544.230545

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(B:382:GLU)

Summations of interaction energy for fragment #1(B:382: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.
-31.933	-21.375	5.77	-7.4	-8.928	-0.035

Interaction energy analysis for fragmet #1(B:382:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.136 / q_NPA : -0.060

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	B	384	ASP	-1	-0.821	-0.926	3.296	16.746	19.033	0.308	-0.855	-1.741	0.004
4	B	385	PHE	0	-0.020	0.017	4.586	3.678	3.895	-0.001	-0.014	-0.202	0.000
26	B	408	ASN	0	0.024	0.011	2.076	-10.479	-7.591	4.556	-3.580	-3.864	-0.027
27	B	409	TYR	0	0.008	-0.008	2.740	-1.912	0.971	0.830	-1.893	-1.820	-0.021
28	B	410	ASN	0	0.068	0.040	5.192	-1.706	-1.600	-0.001	-0.003	-0.101	0.000
31	B	413	LYS	1	0.841	0.927	3.190	-31.262	-29.085	0.078	-1.055	-1.200	0.009
5	B	386	SER	0	0.072	0.019	6.832	2.332	2.332	0.000	0.000	0.000	0.000
6	B	387	PRO	0	0.006	0.014	9.263	0.198	0.198	0.000	0.000	0.000	0.000
7	B	388	LEU	0	-0.036	0.007	12.166	-0.441	-0.441	0.000	0.000	0.000	0.000
8	B	389	LEU	0	0.004	0.000	10.008	-0.203	-0.203	0.000	0.000	0.000	0.000
9	B	390	SER	0	-0.046	-0.035	13.809	-0.314	-0.314	0.000	0.000	0.000	0.000
10	B	391	GLY	0	0.053	0.031	16.409	-0.045	-0.045	0.000	0.000	0.000	0.000
11	B	392	THR	0	0.015	0.013	19.790	0.164	0.164	0.000	0.000	0.000	0.000
12	B	393	PRO	0	-0.011	0.013	18.899	-0.107	-0.107	0.000	0.000	0.000	0.000
13	B	394	PRO	0	-0.003	0.014	20.190	-0.104	-0.104	0.000	0.000	0.000	0.000
14	B	395	GLN	0	0.044	0.018	23.346	0.085	0.085	0.000	0.000	0.000	0.000
15	B	396	VAL	0	0.006	0.002	24.906	-0.041	-0.041	0.000	0.000	0.000	0.000
16	B	397	TYR	0	-0.055	-0.046	25.869	-0.024	-0.024	0.000	0.000	0.000	0.000
17	B	398	ASN	0	-0.041	-0.011	25.472	-0.127	-0.127	0.000	0.000	0.000	0.000
18	B	399	PHE	0	0.004	0.020	20.877	0.077	0.077	0.000	0.000	0.000	0.000
19	B	400	LYS	1	0.923	0.969	16.970	-0.745	-0.745	0.000	0.000	0.000	0.000
20	B	401	ARG	1	0.858	0.909	17.204	0.249	0.249	0.000	0.000	0.000	0.000
21	B	402	LEU	0	-0.032	-0.010	11.134	0.075	0.075	0.000	0.000	0.000	0.000
22	B	403	VAL	0	0.016	-0.005	12.866	0.064	0.064	0.000	0.000	0.000	0.000
23	B	404	PHE	0	0.006	-0.001	7.164	0.216	0.216	0.000	0.000	0.000	0.000
24	B	405	THR	0	0.020	0.011	8.678	0.622	0.622	0.000	0.000	0.000	0.000
25	B	406	ASN	0	0.034	0.011	7.390	0.142	0.142	0.000	0.000	0.000	0.000
29	B	411	LEU	0	0.031	0.019	7.176	0.911	0.911	0.000	0.000	0.000	0.000
30	B	412	THR	0	-0.013	-0.034	8.976	-0.388	-0.388	0.000	0.000	0.000	0.000
32	B	414	LEU	0	-0.039	-0.023	7.339	-0.057	-0.057	0.000	0.000	0.000	0.000
33	B	415	LEU	0	0.013	0.011	9.837	-1.205	-1.205	0.000	0.000	0.000	0.000
34	B	416	SER	0	0.022	0.001	12.674	-0.318	-0.318	0.000	0.000	0.000	0.000
35	B	417	LEU	0	-0.017	0.006	10.714	-0.318	-0.318	0.000	0.000	0.000	0.000
36	B	418	PHE	0	-0.018	-0.013	13.362	-0.420	-0.420	0.000	0.000	0.000	0.000
37	B	419	SER	0	-0.006	0.007	17.231	-0.088	-0.088	0.000	0.000	0.000	0.000
38	B	420	VAL	0	0.018	-0.002	17.591	-0.142	-0.142	0.000	0.000	0.000	0.000
39	B	421	ASN	0	-0.053	-0.023	20.460	-0.122	-0.122	0.000	0.000	0.000	0.000
40	B	422	ASP	-1	-0.815	-0.903	22.863	0.783	0.783	0.000	0.000	0.000	0.000
41	B	423	PHE	0	0.014	-0.006	16.522	0.170	0.170	0.000	0.000	0.000	0.000
42	B	424	THR	0	0.023	0.035	21.834	-0.116	-0.116	0.000	0.000	0.000	0.000
43	B	425	CYS	0	-0.090	-0.037	18.348	0.116	0.116	0.000	0.000	0.000	0.000
44	B	426	SER	0	0.021	0.009	23.213	-0.044	-0.044	0.000	0.000	0.000	0.000
45	B	427	GLN	0	-0.007	-0.020	23.237	-0.034	-0.034	0.000	0.000	0.000	0.000
46	B	428	ILE	0	0.006	0.015	17.779	-0.105	-0.105	0.000	0.000	0.000	0.000
47	B	429	SER	0	0.025	0.017	21.498	0.087	0.087	0.000	0.000	0.000	0.000
48	B	430	PRO	0	0.089	0.028	19.043	-0.056	-0.056	0.000	0.000	0.000	0.000
49	B	431	ALA	0	0.010	0.003	17.461	0.146	0.146	0.000	0.000	0.000	0.000
50	B	432	ALA	0	-0.002	0.011	16.915	-0.006	-0.006	0.000	0.000	0.000	0.000
51	B	433	ILE	0	-0.015	-0.019	14.561	-0.155	-0.155	0.000	0.000	0.000	0.000
52	B	434	ALA	0	-0.034	-0.019	12.939	0.066	0.066	0.000	0.000	0.000	0.000
53	B	435	SER	0	-0.035	-0.015	12.151	0.173	0.173	0.000	0.000	0.000	0.000
54	B	436	ASN	0	-0.034	-0.019	13.058	-0.292	-0.292	0.000	0.000	0.000	0.000
55	B	585	CYS	-1	-0.784	-0.881	6.499	-2.486	-2.486	0.000	0.000	0.000	0.000
56	B	438	TYR	0	-0.019	-0.029	10.931	0.356	0.356	0.000	0.000	0.000	0.000
57	B	439	SER	0	-0.022	-0.006	11.551	-0.717	-0.717	0.000	0.000	0.000	0.000
58	B	440	SER	0	-0.048	-0.021	12.406	-0.363	-0.363	0.000	0.000	0.000	0.000
59	B	441	LEU	0	0.028	0.021	9.126	0.396	0.396	0.000	0.000	0.000	0.000
60	B	442	ILE	0	-0.042	-0.020	12.371	-0.109	-0.109	0.000	0.000	0.000	0.000
61	B	443	LEU	0	0.019	0.003	11.040	0.271	0.271	0.000	0.000	0.000	0.000
62	B	444	ASP	-1	-0.778	-0.855	14.422	0.340	0.340	0.000	0.000	0.000	0.000
63	B	445	TYR	0	0.026	0.000	14.928	0.227	0.227	0.000	0.000	0.000	0.000
64	B	446	PHE	0	-0.004	-0.005	17.915	-0.156	-0.156	0.000	0.000	0.000	0.000
65	B	447	SER	0	0.010	-0.003	21.269	0.166	0.166	0.000	0.000	0.000	0.000
66	B	448	TYR	0	-0.061	-0.080	23.587	-0.158	-0.158	0.000	0.000	0.000	0.000
67	B	449	PRO	0	0.012	0.031	25.475	0.092	0.092	0.000	0.000	0.000	0.000
68	B	450	LEU	0	0.022	-0.023	24.844	-0.063	-0.063	0.000	0.000	0.000	0.000
69	B	451	SER	0	-0.029	-0.007	28.550	-0.038	-0.038	0.000	0.000	0.000	0.000
70	B	452	MET	0	0.014	0.017	30.537	-0.068	-0.068	0.000	0.000	0.000	0.000
71	B	453	LYS	1	0.860	0.924	27.333	-0.968	-0.968	0.000	0.000	0.000	0.000
72	B	454	SER	0	-0.058	-0.031	29.742	-0.031	-0.031	0.000	0.000	0.000	0.000
73	B	455	ASP	-1	-0.826	-0.901	31.880	0.458	0.458	0.000	0.000	0.000	0.000
74	B	456	LEU	0	-0.034	0.001	23.764	-0.044	-0.044	0.000	0.000	0.000	0.000
75	B	457	SER	0	0.035	0.005	27.148	0.030	0.030	0.000	0.000	0.000	0.000
76	B	458	VAL	0	0.012	-0.011	26.277	-0.043	-0.043	0.000	0.000	0.000	0.000
77	B	459	SER	0	-0.031	-0.015	28.965	-0.061	-0.061	0.000	0.000	0.000	0.000
78	B	460	SER	0	-0.041	0.000	31.504	-0.029	-0.029	0.000	0.000	0.000	0.000
79	B	461	ALA	0	0.029	0.023	33.279	-0.029	-0.029	0.000	0.000	0.000	0.000
80	B	462	GLY	0	0.067	0.049	34.646	-0.015	-0.015	0.000	0.000	0.000	0.000
81	B	463	PRO	0	0.022	0.003	34.675	-0.021	-0.021	0.000	0.000	0.000	0.000
82	B	464	ILE	0	-0.016	0.004	28.571	-0.014	-0.014	0.000	0.000	0.000	0.000
83	B	465	SER	0	0.006	-0.022	30.214	-0.006	-0.006	0.000	0.000	0.000	0.000
84	B	466	GLN	0	-0.057	-0.020	31.211	-0.064	-0.064	0.000	0.000	0.000	0.000
85	B	467	PHE	0	0.023	0.002	33.416	-0.040	-0.040	0.000	0.000	0.000	0.000
86	B	468	ASN	0	-0.054	-0.030	28.874	0.038	0.038	0.000	0.000	0.000	0.000
87	B	469	TYR	0	0.012	-0.018	20.634	0.016	0.016	0.000	0.000	0.000	0.000
88	B	470	LYS	1	0.968	0.996	26.492	-0.031	-0.031	0.000	0.000	0.000	0.000
89	B	471	GLN	0	0.030	0.012	21.251	-0.066	-0.066	0.000	0.000	0.000	0.000
90	B	472	SER	0	-0.025	-0.024	22.806	-0.019	-0.019	0.000	0.000	0.000	0.000
91	B	473	PHE	0	0.007	-0.005	24.582	0.068	0.068	0.000	0.000	0.000	0.000
92	B	474	SER	0	-0.018	-0.004	25.887	0.013	0.013	0.000	0.000	0.000	0.000
93	B	475	ASN	0	-0.031	-0.011	20.633	-0.111	-0.111	0.000	0.000	0.000	0.000
94	B	476	PRO	0	-0.001	0.001	19.598	0.106	0.106	0.000	0.000	0.000	0.000
95	B	477	THR	0	0.009	0.007	19.708	-0.056	-0.056	0.000	0.000	0.000	0.000
96	B	479	LEU	0	0.021	0.019	20.266	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	480	ILE	0	-0.022	0.000	16.257	-0.008	-0.008	0.000	0.000	0.000	0.000
98	B	481	LEU	0	0.005	0.008	20.356	-0.013	-0.013	0.000	0.000	0.000	0.000
99	B	482	ALA	0	-0.003	-0.002	19.322	0.057	0.057	0.000	0.000	0.000	0.000
100	B	483	THR	0	0.033	0.002	21.266	-0.105	-0.105	0.000	0.000	0.000	0.000
101	B	484	VAL	0	0.018	0.012	19.262	0.242	0.242	0.000	0.000	0.000	0.000
102	B	485	PRO	0	-0.029	-0.004	19.176	-0.206	-0.206	0.000	0.000	0.000	0.000
103	B	486	HIS	0	0.046	-0.004	20.717	0.237	0.237	0.000	0.000	0.000	0.000
104	B	487	ASN	0	-0.031	0.000	18.317	-0.166	-0.166	0.000	0.000	0.000	0.000
105	B	488	LEU	0	-0.041	-0.009	14.904	0.259	0.259	0.000	0.000	0.000	0.000
106	B	489	THR	0	0.012	-0.004	17.927	-0.147	-0.147	0.000	0.000	0.000	0.000
107	B	490	THR	0	-0.083	-0.041	15.023	-0.257	-0.257	0.000	0.000	0.000	0.000
108	B	491	ILE	0	0.014	0.027	15.475	-0.142	-0.142	0.000	0.000	0.000	0.000
109	B	492	THR	0	-0.007	-0.018	19.136	-0.132	-0.132	0.000	0.000	0.000	0.000
110	B	493	LYS	1	0.851	0.896	22.773	-1.384	-1.384	0.000	0.000	0.000	0.000
111	B	494	PRO	0	-0.013	0.006	24.940	-0.065	-0.065	0.000	0.000	0.000	0.000
112	B	495	LEU	0	0.017	-0.007	27.807	0.007	0.007	0.000	0.000	0.000	0.000
113	B	496	LYS	1	0.839	0.925	30.904	-0.616	-0.616	0.000	0.000	0.000	0.000
114	B	497	TYR	0	0.035	0.010	25.953	0.065	0.065	0.000	0.000	0.000	0.000
115	B	498	SER	0	-0.011	-0.012	29.587	-0.077	-0.077	0.000	0.000	0.000	0.000
116	B	499	TYR	0	-0.006	-0.013	29.975	0.026	0.026	0.000	0.000	0.000	0.000
117	B	500	ILE	0	0.005	0.004	32.116	-0.024	-0.024	0.000	0.000	0.000	0.000
118	B	501	ASN	0	-0.007	-0.002	34.530	-0.026	-0.026	0.000	0.000	0.000	0.000
119	B	502	LYS	1	0.903	0.936	37.473	-0.190	-0.190	0.000	0.000	0.000	0.000
120	B	503	CYS	0	-0.043	0.006	34.564	-0.006	-0.006	0.000	0.000	0.000	0.000
121	B	504	SER	0	-0.002	-0.034	38.481	-0.014	-0.014	0.000	0.000	0.000	0.000
122	B	505	ARG	1	0.845	0.935	41.688	0.004	0.004	0.000	0.000	0.000	0.000
123	B	506	LEU	0	-0.013	0.020	43.994	0.006	0.006	0.000	0.000	0.000	0.000
124	B	507	LEU	0	0.004	-0.005	47.239	-0.013	-0.013	0.000	0.000	0.000	0.000
125	B	508	SER	0	0.037	0.007	49.621	0.009	0.009	0.000	0.000	0.000	0.000
126	B	509	ASP	-1	-0.808	-0.873	52.461	0.023	0.023	0.000	0.000	0.000	0.000
127	B	510	ASP	-1	-0.903	-0.958	52.852	0.060	0.060	0.000	0.000	0.000	0.000
128	B	511	ARG	1	0.859	0.934	53.718	-0.029	-0.029	0.000	0.000	0.000	0.000
129	B	512	THR	0	-0.070	-0.062	49.517	0.009	0.009	0.000	0.000	0.000	0.000
130	B	513	GLU	-1	-0.800	-0.866	44.842	0.134	0.134	0.000	0.000	0.000	0.000
131	B	514	VAL	0	-0.021	-0.016	43.271	-0.007	-0.007	0.000	0.000	0.000	0.000
132	B	515	PRO	0	0.032	0.015	40.780	0.001	0.001	0.000	0.000	0.000	0.000
133	B	516	GLN	0	-0.092	-0.057	37.781	-0.040	-0.040	0.000	0.000	0.000	0.000
134	B	517	LEU	0	0.020	0.011	35.328	0.026	0.026	0.000	0.000	0.000	0.000
135	B	518	VAL	0	-0.036	-0.009	29.208	-0.036	-0.036	0.000	0.000	0.000	0.000
136	B	519	ASN	0	-0.020	-0.016	30.227	0.002	0.002	0.000	0.000	0.000	0.000
137	B	520	ALA	0	-0.007	-0.014	26.361	0.036	0.036	0.000	0.000	0.000	0.000
138	B	521	ASN	0	-0.034	-0.018	22.177	-0.031	-0.031	0.000	0.000	0.000	0.000
139	B	522	GLN	0	0.001	0.017	24.497	-0.016	-0.016	0.000	0.000	0.000	0.000
140	B	523	TYR	0	0.002	-0.018	22.510	0.043	0.043	0.000	0.000	0.000	0.000
141	B	524	SER	0	0.026	0.016	28.118	-0.061	-0.061	0.000	0.000	0.000	0.000
142	B	525	PRO	0	0.059	0.017	31.589	0.011	0.011	0.000	0.000	0.000	0.000
143	B	527	VAL	0	0.018	0.014	29.003	0.023	0.023	0.000	0.000	0.000	0.000
144	B	528	SER	0	-0.099	-0.050	32.268	0.011	0.011	0.000	0.000	0.000	0.000
145	B	529	ILE	0	-0.045	-0.030	34.783	-0.009	-0.009	0.000	0.000	0.000	0.000
146	B	530	VAL	0	-0.008	0.016	33.570	0.011	0.011	0.000	0.000	0.000	0.000
147	B	531	PRO	0	0.037	0.035	33.168	0.007	0.007	0.000	0.000	0.000	0.000
148	B	532	SER	0	-0.011	-0.011	28.218	0.018	0.018	0.000	0.000	0.000	0.000
149	B	533	THR	0	-0.034	-0.036	29.121	0.112	0.112	0.000	0.000	0.000	0.000
150	B	534	VAL	0	-0.011	0.013	31.654	-0.036	-0.036	0.000	0.000	0.000	0.000
151	B	535	TRP	0	-0.008	0.011	35.110	0.050	0.050	0.000	0.000	0.000	0.000
152	B	536	GLU	-1	-0.908	-0.980	37.797	0.513	0.513	0.000	0.000	0.000	0.000
153	B	537	ASP	-1	-0.840	-0.921	38.608	0.459	0.459	0.000	0.000	0.000	0.000
154	B	538	GLY	0	0.039	0.036	39.870	-0.008	-0.008	0.000	0.000	0.000	0.000
155	B	539	ASP	-1	-0.851	-0.911	39.454	0.361	0.361	0.000	0.000	0.000	0.000
156	B	540	TYR	0	-0.022	-0.025	40.536	-0.010	-0.010	0.000	0.000	0.000	0.000
157	B	541	TYR	0	-0.007	-0.009	37.878	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	542	ARG	1	0.935	0.959	41.754	-0.191	-0.191	0.000	0.000	0.000	0.000
159	B	543	LYS	1	0.915	0.965	39.047	-0.025	-0.025	0.000	0.000	0.000	0.000
160	B	544	GLN	0	0.015	0.016	43.656	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	545	LEU	0	-0.069	-0.027	42.317	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	546	SER	0	0.012	-0.004	44.663	-0.008	-0.008	0.000	0.000	0.000	0.000
163	B	547	PRO	0	0.016	-0.023	47.041	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	548	LEU	0	0.010	0.001	44.929	-0.004	-0.004	0.000	0.000	0.000	0.000
165	B	549	GLU	-1	-0.858	-0.899	41.395	-0.029	-0.029	0.000	0.000	0.000	0.000
166	B	550	GLY	0	0.028	0.009	43.755	0.011	0.011	0.000	0.000	0.000	0.000
167	B	551	GLY	0	-0.021	-0.009	46.172	0.008	0.008	0.000	0.000	0.000	0.000
168	B	552	GLY	0	0.026	0.011	47.700	0.003	0.003	0.000	0.000	0.000	0.000
169	B	553	TRP	0	-0.011	-0.002	46.208	0.008	0.008	0.000	0.000	0.000	0.000
170	B	554	LEU	0	-0.007	-0.002	38.089	-0.011	-0.011	0.000	0.000	0.000	0.000
171	B	555	VAL	0	-0.005	-0.015	42.246	0.010	0.010	0.000	0.000	0.000	0.000
172	B	556	ALA	0	0.022	0.006	37.752	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	557	SER	0	-0.058	-0.048	39.166	0.001	0.001	0.000	0.000	0.000	0.000
174	B	558	GLY	0	0.010	0.009	36.666	0.003	0.003	0.000	0.000	0.000	0.000
175	B	559	SER	0	-0.008	0.014	35.971	-0.022	-0.022	0.000	0.000	0.000	0.000
176	B	560	THR	0	-0.107	-0.062	34.084	0.036	0.036	0.000	0.000	0.000	0.000
177	B	561	VAL	0	0.001	0.004	32.186	-0.013	-0.013	0.000	0.000	0.000	0.000
178	B	562	ALA	0	0.028	0.015	32.870	0.036	0.036	0.000	0.000	0.000	0.000
179	B	563	MET	0	-0.008	0.006	27.322	0.071	0.071	0.000	0.000	0.000	0.000
180	B	564	THR	0	0.029	0.033	28.449	-0.014	-0.014	0.000	0.000	0.000	0.000
181	B	565	GLU	-1	-0.800	-0.896	29.182	1.242	1.242	0.000	0.000	0.000	0.000
182	B	566	GLN	0	-0.036	-0.030	24.845	0.072	0.072	0.000	0.000	0.000	0.000
183	B	567	LEU	0	-0.018	0.007	22.082	0.077	0.077	0.000	0.000	0.000	0.000
184	B	568	GLN	0	-0.012	-0.004	23.535	0.056	0.056	0.000	0.000	0.000	0.000
185	B	569	MET	0	0.031	0.011	17.140	0.020	0.020	0.000	0.000	0.000	0.000
186	B	570	GLY	0	0.026	0.019	21.343	-0.023	-0.023	0.000	0.000	0.000	0.000
187	B	571	PHE	0	-0.014	-0.021	15.826	0.136	0.136	0.000	0.000	0.000	0.000
188	B	572	GLY	0	0.002	0.015	18.277	-0.119	-0.119	0.000	0.000	0.000	0.000
189	B	573	ILE	0	-0.014	-0.013	14.216	0.092	0.092	0.000	0.000	0.000	0.000
190	B	574	THR	0	-0.028	-0.017	16.731	-0.072	-0.072	0.000	0.000	0.000	0.000
191	B	575	VAL	0	-0.007	0.010	13.797	-0.085	-0.085	0.000	0.000	0.000	0.000
192	B	576	GLN	0	0.024	0.022	15.520	0.193	0.193	0.000	0.000	0.000	0.000
193	B	577	TYR	0	0.036	0.016	15.662	-0.258	-0.258	0.000	0.000	0.000	0.000
194	B	578	GLY	0	-0.006	0.019	17.336	0.106	0.106	0.000	0.000	0.000	0.000
195	B	579	THR	0	-0.034	-0.033	17.690	-0.205	-0.205	0.000	0.000	0.000	0.000
196	B	580	ASP	-1	-0.876	-0.947	19.224	-1.648	-1.648	0.000	0.000	0.000	0.000
197	B	581	THR	0	-0.028	-0.016	15.182	-0.146	-0.146	0.000	0.000	0.000	0.000
198	B	582	ASN	0	0.002	-0.004	13.359	-0.330	-0.330	0.000	0.000	0.000	0.000
199	B	583	SER	0	-0.017	-0.013	9.558	-0.225	-0.225	0.000	0.000	0.000	0.000
200	B	584	VAL	0	-0.020	0.004	6.788	-2.112	-2.112	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:382:GLU)