FMO DATABASE

FMODB ID: 9R9Z2

Calculation Name: 4L3N-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | 1,2-ethanediol

Ligand 3-letter code: NAG | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4L3N

Chain ID: A

ChEMBL ID:

UniProt ID: M4SVE7

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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2294869.238813
FMO2-HF: Nuclear repulsion	2212919.005634
FMO2-HF: Total energy	-81950.233179
FMO2-MP2: Total energy	-82184.446884

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:380:GLY)

Summations of interaction energy for fragment #1(A:380:GLY)

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.
-40.273	-37.985	0.201	-0.979	-1.509	-0.006

Interaction energy analysis for fragmet #1(A:380:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / q_NPA : 0.922

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	382	GLU	-1	-0.817	-0.894	3.849	-39.353	-38.541	-0.003	-0.335	-0.474	-0.001
4	A	383	CYS	0	-0.116	-0.036	4.153	-4.351	-4.087	-0.001	-0.051	-0.211	0.000
27	A	406	ASN	0	-0.020	-0.011	4.698	-4.855	-4.685	-0.001	-0.019	-0.150	0.000
28	A	408	ASN	0	-0.029	-0.016	2.775	3.198	4.240	0.206	-0.574	-0.674	-0.005
5	A	384	ASP	-1	-0.790	-0.871	9.146	-19.938	-19.938	0.000	0.000	0.000	0.000
6	A	385	PHE	0	0.027	-0.008	11.962	1.128	1.128	0.000	0.000	0.000	0.000
7	A	386	SER	0	-0.024	-0.031	15.413	1.739	1.739	0.000	0.000	0.000	0.000
8	A	387	PRO	0	-0.002	-0.017	16.805	1.071	1.071	0.000	0.000	0.000	0.000
9	A	388	LEU	0	-0.050	-0.009	19.123	0.816	0.816	0.000	0.000	0.000	0.000
10	A	389	LEU	0	-0.023	-0.010	18.621	0.631	0.631	0.000	0.000	0.000	0.000
11	A	390	SER	0	-0.003	0.016	21.977	0.579	0.579	0.000	0.000	0.000	0.000
12	A	391	GLY	0	0.022	0.022	23.897	0.081	0.081	0.000	0.000	0.000	0.000
13	A	392	THR	0	-0.021	-0.016	27.479	0.072	0.072	0.000	0.000	0.000	0.000
14	A	393	PRO	0	0.007	0.005	26.769	-0.116	-0.116	0.000	0.000	0.000	0.000
15	A	394	PRO	0	-0.034	0.008	26.930	0.450	0.450	0.000	0.000	0.000	0.000
16	A	395	GLN	0	0.101	0.047	29.870	-0.104	-0.104	0.000	0.000	0.000	0.000
17	A	396	VAL	0	0.040	0.022	30.669	-0.190	-0.190	0.000	0.000	0.000	0.000
18	A	397	TYR	0	-0.053	-0.040	30.783	-0.299	-0.299	0.000	0.000	0.000	0.000
19	A	398	ASN	0	-0.097	-0.066	30.517	0.124	0.124	0.000	0.000	0.000	0.000
20	A	399	PHE	0	0.002	0.018	24.889	-0.228	-0.228	0.000	0.000	0.000	0.000
21	A	400	LYS	1	0.976	1.003	22.541	11.824	11.824	0.000	0.000	0.000	0.000
22	A	401	ARG	1	0.836	0.893	20.204	13.458	13.458	0.000	0.000	0.000	0.000
23	A	402	LEU	0	0.007	0.009	16.211	-0.211	-0.211	0.000	0.000	0.000	0.000
24	A	403	VAL	0	-0.018	-0.018	14.618	0.366	0.366	0.000	0.000	0.000	0.000
25	A	404	PHE	0	-0.007	-0.001	10.407	-0.984	-0.984	0.000	0.000	0.000	0.000
26	A	405	THR	0	0.046	-0.011	9.521	0.815	0.815	0.000	0.000	0.000	0.000
29	A	409	TYR	0	0.014	-0.016	6.253	2.408	2.408	0.000	0.000	0.000	0.000
30	A	410	ASN	0	0.025	-0.002	10.087	1.208	1.208	0.000	0.000	0.000	0.000
31	A	411	LEU	0	0.060	0.042	13.094	0.856	0.856	0.000	0.000	0.000	0.000
32	A	412	THR	0	0.042	0.012	16.277	0.770	0.770	0.000	0.000	0.000	0.000
33	A	413	LYS	1	0.945	0.977	14.437	20.560	20.560	0.000	0.000	0.000	0.000
34	A	414	LEU	0	0.014	0.024	16.149	0.717	0.717	0.000	0.000	0.000	0.000
35	A	415	LEU	0	0.029	-0.003	18.095	0.839	0.839	0.000	0.000	0.000	0.000
36	A	416	SER	0	-0.081	-0.042	20.270	0.671	0.671	0.000	0.000	0.000	0.000
37	A	417	LEU	0	-0.015	0.004	19.719	0.417	0.417	0.000	0.000	0.000	0.000
38	A	418	PHE	0	-0.003	-0.017	21.676	0.574	0.574	0.000	0.000	0.000	0.000
39	A	419	SER	0	-0.002	0.011	26.048	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	420	VAL	0	-0.005	-0.011	24.811	0.200	0.200	0.000	0.000	0.000	0.000
41	A	421	ASN	0	-0.042	-0.018	28.158	0.257	0.257	0.000	0.000	0.000	0.000
42	A	422	ASP	-1	-0.807	-0.895	29.870	-9.816	-9.816	0.000	0.000	0.000	0.000
43	A	423	PHE	0	0.038	0.002	21.331	-0.466	-0.466	0.000	0.000	0.000	0.000
44	A	424	THR	0	-0.043	-0.007	27.461	0.242	0.242	0.000	0.000	0.000	0.000
45	A	425	CYS	0	-0.076	-0.028	22.092	-0.299	-0.299	0.000	0.000	0.000	0.000
46	A	426	SER	0	0.037	0.021	25.996	0.554	0.554	0.000	0.000	0.000	0.000
47	A	427	GLN	0	-0.007	-0.019	25.408	-0.446	-0.446	0.000	0.000	0.000	0.000
48	A	428	ILE	0	0.021	0.027	19.155	-0.344	-0.344	0.000	0.000	0.000	0.000
49	A	429	SER	0	0.019	0.007	23.053	0.323	0.323	0.000	0.000	0.000	0.000
50	A	430	PRO	0	0.074	0.017	22.165	-0.644	-0.644	0.000	0.000	0.000	0.000
51	A	431	ALA	0	0.009	0.009	20.995	-0.645	-0.645	0.000	0.000	0.000	0.000
52	A	432	ALA	0	-0.001	0.025	19.687	-0.767	-0.767	0.000	0.000	0.000	0.000
53	A	433	ILE	0	0.024	-0.007	17.800	-1.012	-1.012	0.000	0.000	0.000	0.000
54	A	434	ALA	0	-0.028	-0.015	16.383	-1.058	-1.058	0.000	0.000	0.000	0.000
55	A	435	SER	0	-0.036	-0.039	14.802	-0.981	-0.981	0.000	0.000	0.000	0.000
56	A	436	ASN	0	0.007	0.033	14.817	0.058	0.058	0.000	0.000	0.000	0.000
57	A	437	CYS	0	0.031	0.038	7.166	2.595	2.595	0.000	0.000	0.000	0.000
58	A	438	TYR	0	0.006	-0.005	11.422	2.040	2.040	0.000	0.000	0.000	0.000
59	A	439	SER	0	-0.043	-0.025	11.028	-1.839	-1.839	0.000	0.000	0.000	0.000
60	A	440	SER	0	0.000	-0.014	11.854	-0.663	-0.663	0.000	0.000	0.000	0.000
61	A	441	LEU	0	-0.019	0.011	12.869	0.866	0.866	0.000	0.000	0.000	0.000
62	A	442	ILE	0	-0.022	-0.013	14.425	-0.479	-0.479	0.000	0.000	0.000	0.000
63	A	443	LEU	0	-0.011	-0.008	16.775	0.248	0.248	0.000	0.000	0.000	0.000
64	A	444	ASP	-1	-0.748	-0.828	18.768	-13.270	-13.270	0.000	0.000	0.000	0.000
65	A	445	TYR	0	-0.013	-0.022	20.647	-0.060	-0.060	0.000	0.000	0.000	0.000
66	A	446	PHE	0	-0.009	-0.009	24.197	0.169	0.169	0.000	0.000	0.000	0.000
67	A	447	SER	0	0.003	-0.006	27.853	-0.100	-0.100	0.000	0.000	0.000	0.000
68	A	448	TYR	0	-0.063	-0.082	30.776	0.138	0.138	0.000	0.000	0.000	0.000
69	A	449	PRO	0	0.010	0.030	32.769	-0.093	-0.093	0.000	0.000	0.000	0.000
70	A	450	LEU	0	0.027	-0.006	33.111	0.027	0.027	0.000	0.000	0.000	0.000
71	A	451	SER	0	-0.020	-0.016	35.442	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	452	MET	0	0.008	0.021	36.824	0.147	0.147	0.000	0.000	0.000	0.000
73	A	453	LYS	1	0.873	0.944	32.122	9.502	9.502	0.000	0.000	0.000	0.000
74	A	454	SER	0	0.017	-0.003	35.157	-0.228	-0.228	0.000	0.000	0.000	0.000
75	A	455	ASP	-1	-0.863	-0.922	37.373	-8.055	-8.055	0.000	0.000	0.000	0.000
76	A	456	LEU	0	0.011	0.008	30.509	-0.062	-0.062	0.000	0.000	0.000	0.000
77	A	457	SER	0	-0.077	-0.036	33.129	-0.141	-0.141	0.000	0.000	0.000	0.000
78	A	458	VAL	0	0.048	-0.003	32.838	0.164	0.164	0.000	0.000	0.000	0.000
79	A	459	SER	0	-0.028	-0.012	35.612	0.102	0.102	0.000	0.000	0.000	0.000
80	A	460	SER	0	-0.008	0.016	38.282	0.331	0.331	0.000	0.000	0.000	0.000
81	A	461	ALA	0	0.011	0.008	39.197	-0.158	-0.158	0.000	0.000	0.000	0.000
82	A	462	GLY	0	0.037	0.016	39.714	0.152	0.152	0.000	0.000	0.000	0.000
83	A	463	PRO	0	0.007	0.007	39.224	-0.129	-0.129	0.000	0.000	0.000	0.000
84	A	464	ILE	0	-0.028	-0.007	33.632	-0.149	-0.149	0.000	0.000	0.000	0.000
85	A	465	SER	0	0.022	0.013	34.217	-0.142	-0.142	0.000	0.000	0.000	0.000
86	A	466	GLN	0	-0.021	0.002	35.288	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	467	PHE	0	0.012	0.001	37.530	0.006	0.006	0.000	0.000	0.000	0.000
88	A	468	ASN	0	-0.075	-0.045	33.929	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	469	TYR	0	-0.006	-0.046	24.675	-0.150	-0.150	0.000	0.000	0.000	0.000
90	A	470	LYS	1	0.974	0.999	29.768	9.548	9.548	0.000	0.000	0.000	0.000
91	A	471	GLN	0	0.002	0.001	24.010	0.059	0.059	0.000	0.000	0.000	0.000
92	A	472	SER	0	0.002	-0.015	24.792	0.570	0.570	0.000	0.000	0.000	0.000
93	A	473	PHE	0	0.007	-0.002	26.681	0.018	0.018	0.000	0.000	0.000	0.000
94	A	474	SER	0	-0.018	-0.005	27.101	0.195	0.195	0.000	0.000	0.000	0.000
95	A	475	ASN	0	-0.022	0.004	21.812	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	476	PRO	0	0.014	0.004	21.347	0.301	0.301	0.000	0.000	0.000	0.000
97	A	477	THR	0	-0.005	-0.002	21.660	-0.484	-0.484	0.000	0.000	0.000	0.000
98	A	479	LEU	0	0.022	0.029	23.920	-0.215	-0.215	0.000	0.000	0.000	0.000
99	A	480	ILE	0	-0.007	-0.006	22.072	0.139	0.139	0.000	0.000	0.000	0.000
100	A	481	LEU	0	0.005	0.015	26.359	0.099	0.099	0.000	0.000	0.000	0.000
101	A	482	ALA	0	0.003	0.000	26.874	-0.040	-0.040	0.000	0.000	0.000	0.000
102	A	483	THR	0	0.014	-0.004	28.890	0.270	0.270	0.000	0.000	0.000	0.000
103	A	484	VAL	0	0.003	-0.013	27.738	-0.350	-0.350	0.000	0.000	0.000	0.000
104	A	485	PRO	0	-0.009	0.006	27.915	0.436	0.436	0.000	0.000	0.000	0.000
105	A	486	HIS	0	0.007	-0.005	30.268	-0.458	-0.458	0.000	0.000	0.000	0.000
106	A	487	ASN	0	-0.037	-0.016	29.314	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	488	LEU	0	-0.010	0.007	23.688	-0.364	-0.364	0.000	0.000	0.000	0.000
108	A	489	THR	0	-0.012	-0.023	27.506	-0.110	-0.110	0.000	0.000	0.000	0.000
109	A	490	THR	0	-0.035	-0.019	24.188	0.277	0.277	0.000	0.000	0.000	0.000
110	A	491	ILE	0	-0.013	0.015	24.226	-0.100	-0.100	0.000	0.000	0.000	0.000
111	A	492	THR	0	0.000	-0.007	27.715	0.332	0.332	0.000	0.000	0.000	0.000
112	A	493	LYS	1	0.870	0.919	31.223	8.547	8.547	0.000	0.000	0.000	0.000
113	A	494	PRO	0	0.011	0.017	32.704	0.156	0.156	0.000	0.000	0.000	0.000
114	A	495	LEU	0	0.017	-0.013	35.525	0.089	0.089	0.000	0.000	0.000	0.000
115	A	496	LYS	1	0.806	0.920	38.154	7.686	7.686	0.000	0.000	0.000	0.000
116	A	497	TYR	0	0.049	0.006	33.588	-0.369	-0.369	0.000	0.000	0.000	0.000
117	A	498	SER	0	-0.045	-0.042	36.534	0.316	0.316	0.000	0.000	0.000	0.000
118	A	499	TYR	0	0.001	-0.007	36.402	-0.270	-0.270	0.000	0.000	0.000	0.000
119	A	500	ILE	0	0.025	0.013	36.814	0.232	0.232	0.000	0.000	0.000	0.000
120	A	501	ASN	0	-0.028	-0.038	39.667	-0.086	-0.086	0.000	0.000	0.000	0.000
121	A	502	LYS	1	0.885	0.924	42.551	6.582	6.582	0.000	0.000	0.000	0.000
122	A	503	CYS	0	-0.029	0.003	37.171	0.105	0.105	0.000	0.000	0.000	0.000
123	A	504	SER	0	-0.038	-0.041	42.246	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	505	ARG	1	0.870	0.920	43.535	6.954	6.954	0.000	0.000	0.000	0.000
125	A	506	LEU	0	-0.025	0.017	46.936	0.048	0.048	0.000	0.000	0.000	0.000
126	A	507	LEU	0	0.004	-0.005	49.333	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	508	SER	0	0.043	0.003	52.224	0.032	0.032	0.000	0.000	0.000	0.000
128	A	509	ASP	-1	-0.812	-0.869	55.173	-5.640	-5.640	0.000	0.000	0.000	0.000
129	A	510	ASP	-1	-0.956	-0.977	55.943	-5.527	-5.527	0.000	0.000	0.000	0.000
130	A	511	ARG	1	0.846	0.920	56.257	5.282	5.282	0.000	0.000	0.000	0.000
131	A	512	THR	0	-0.042	-0.049	51.777	-0.051	-0.051	0.000	0.000	0.000	0.000
132	A	513	GLU	-1	-0.792	-0.857	49.292	-6.497	-6.497	0.000	0.000	0.000	0.000
133	A	514	VAL	0	-0.014	-0.007	45.364	0.002	0.002	0.000	0.000	0.000	0.000
134	A	515	PRO	0	0.011	-0.001	43.783	-0.119	-0.119	0.000	0.000	0.000	0.000
135	A	516	GLN	0	-0.082	-0.051	40.444	-0.108	-0.108	0.000	0.000	0.000	0.000
136	A	517	LEU	0	0.011	0.003	37.946	-0.110	-0.110	0.000	0.000	0.000	0.000
137	A	518	VAL	0	-0.037	-0.009	32.206	-0.077	-0.077	0.000	0.000	0.000	0.000
138	A	519	ASN	0	-0.023	-0.018	31.617	0.064	0.064	0.000	0.000	0.000	0.000
139	A	520	ALA	0	0.002	-0.004	28.182	-0.193	-0.193	0.000	0.000	0.000	0.000
140	A	521	ASN	0	-0.041	-0.017	24.031	-0.522	-0.522	0.000	0.000	0.000	0.000
141	A	522	GLN	0	-0.006	0.012	26.451	0.084	0.084	0.000	0.000	0.000	0.000
142	A	523	TYR	0	-0.002	-0.005	26.255	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	524	SER	0	0.028	0.015	31.132	0.222	0.222	0.000	0.000	0.000	0.000
144	A	525	PRO	0	0.064	0.027	34.877	-0.039	-0.039	0.000	0.000	0.000	0.000
145	A	527	VAL	0	0.013	0.005	33.170	0.109	0.109	0.000	0.000	0.000	0.000
146	A	528	SER	0	-0.101	-0.048	36.391	0.055	0.055	0.000	0.000	0.000	0.000
147	A	529	ILE	0	-0.047	-0.025	38.408	0.161	0.161	0.000	0.000	0.000	0.000
148	A	530	VAL	0	-0.022	0.005	38.811	0.164	0.164	0.000	0.000	0.000	0.000
149	A	531	PRO	0	0.044	0.037	37.995	-0.261	-0.261	0.000	0.000	0.000	0.000
150	A	532	SER	0	0.024	0.017	33.925	0.085	0.085	0.000	0.000	0.000	0.000
151	A	533	THR	0	-0.083	-0.055	35.417	-0.221	-0.221	0.000	0.000	0.000	0.000
152	A	534	VAL	0	0.004	0.030	38.237	0.110	0.110	0.000	0.000	0.000	0.000
153	A	535	TRP	0	0.016	0.023	41.528	-0.127	-0.127	0.000	0.000	0.000	0.000
154	A	536	GLU	-1	-0.969	-1.004	44.519	-6.328	-6.328	0.000	0.000	0.000	0.000
155	A	537	ASP	-1	-0.850	-0.922	45.519	-7.087	-7.087	0.000	0.000	0.000	0.000
156	A	538	GLY	0	0.039	0.018	46.445	0.155	0.155	0.000	0.000	0.000	0.000
157	A	539	ASP	-1	-0.821	-0.894	45.625	-6.765	-6.765	0.000	0.000	0.000	0.000
158	A	540	TYR	0	-0.055	-0.035	46.454	-0.105	-0.105	0.000	0.000	0.000	0.000
159	A	541	TYR	0	0.024	0.010	43.561	0.014	0.014	0.000	0.000	0.000	0.000
160	A	542	ARG	1	0.934	0.956	46.445	6.163	6.163	0.000	0.000	0.000	0.000
161	A	543	LYS	1	0.899	0.954	41.585	7.435	7.435	0.000	0.000	0.000	0.000
162	A	544	GLN	0	0.024	0.021	46.638	0.090	0.090	0.000	0.000	0.000	0.000
163	A	545	LEU	0	-0.049	-0.019	44.340	-0.121	-0.121	0.000	0.000	0.000	0.000
164	A	546	SER	0	-0.004	-0.033	45.635	0.160	0.160	0.000	0.000	0.000	0.000
165	A	547	PRO	0	0.025	-0.018	47.708	-0.073	-0.073	0.000	0.000	0.000	0.000
166	A	548	LEU	0	0.006	0.013	44.282	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	549	GLU	-1	-0.796	-0.851	42.322	-7.403	-7.403	0.000	0.000	0.000	0.000
168	A	550	GLY	0	0.017	0.016	44.393	-0.063	-0.063	0.000	0.000	0.000	0.000
169	A	551	GLY	0	-0.034	-0.006	47.132	0.117	0.117	0.000	0.000	0.000	0.000
170	A	552	GLY	0	0.035	0.025	48.780	-0.090	-0.090	0.000	0.000	0.000	0.000
171	A	553	TRP	0	0.010	-0.004	48.816	-0.087	-0.087	0.000	0.000	0.000	0.000
172	A	554	LEU	0	0.015	0.016	41.126	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	555	VAL	0	-0.040	-0.038	45.662	0.087	0.087	0.000	0.000	0.000	0.000
174	A	556	ALA	0	0.023	0.000	42.505	-0.120	-0.120	0.000	0.000	0.000	0.000
175	A	557	SER	0	-0.037	-0.020	43.992	0.183	0.183	0.000	0.000	0.000	0.000
176	A	558	GLY	0	0.004	0.012	42.180	-0.208	-0.208	0.000	0.000	0.000	0.000
177	A	559	SER	0	0.019	0.016	41.921	0.203	0.203	0.000	0.000	0.000	0.000
178	A	560	THR	0	-0.096	-0.058	41.151	-0.237	-0.237	0.000	0.000	0.000	0.000
179	A	561	VAL	0	0.006	0.006	39.704	0.105	0.105	0.000	0.000	0.000	0.000
180	A	562	ALA	0	0.030	0.017	40.626	-0.137	-0.137	0.000	0.000	0.000	0.000
181	A	563	MET	0	-0.020	0.006	35.201	-0.195	-0.195	0.000	0.000	0.000	0.000
182	A	564	THR	0	0.000	-0.005	36.181	0.174	0.174	0.000	0.000	0.000	0.000
183	A	565	GLU	-1	-0.877	-0.952	38.271	-8.382	-8.382	0.000	0.000	0.000	0.000
184	A	566	GLN	0	0.043	0.040	33.718	-0.308	-0.308	0.000	0.000	0.000	0.000
185	A	567	LEU	0	0.028	0.027	29.875	0.191	0.191	0.000	0.000	0.000	0.000
186	A	568	GLN	0	0.004	0.019	31.599	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	569	MET	0	0.030	0.013	25.155	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	570	GLY	0	0.024	0.019	27.888	0.142	0.142	0.000	0.000	0.000	0.000
189	A	571	PHE	0	-0.006	-0.022	22.205	-0.356	-0.356	0.000	0.000	0.000	0.000
190	A	572	GLY	0	0.013	0.021	23.542	0.353	0.353	0.000	0.000	0.000	0.000
191	A	573	ILE	0	-0.010	-0.014	17.950	-0.651	-0.651	0.000	0.000	0.000	0.000
192	A	574	THR	0	-0.010	-0.015	19.414	1.021	1.021	0.000	0.000	0.000	0.000
193	A	575	VAL	0	-0.010	0.006	15.868	-0.900	-0.900	0.000	0.000	0.000	0.000
194	A	576	GLN	0	0.019	0.003	16.372	1.695	1.695	0.000	0.000	0.000	0.000
195	A	577	TYR	0	0.002	-0.008	15.659	-1.160	-1.160	0.000	0.000	0.000	0.000
196	A	578	GLY	0	0.013	0.009	15.490	0.780	0.780	0.000	0.000	0.000	0.000
197	A	579	THR	0	-0.013	-0.011	16.631	0.548	0.548	0.000	0.000	0.000	0.000
198	A	580	ASP	-1	-0.896	-0.952	14.631	-18.970	-18.970	0.000	0.000	0.000	0.000
199	A	581	THR	0	0.025	0.007	11.955	-1.590	-1.590	0.000	0.000	0.000	0.000
200	A	582	ASN	0	-0.048	-0.022	11.161	-0.991	-0.991	0.000	0.000	0.000	0.000
201	A	583	SER	0	0.016	0.005	6.429	-1.439	-1.439	0.000	0.000	0.000	0.000
202	A	584	VAL	0	-0.065	-0.016	6.236	-4.834	-4.834	0.000	0.000	0.000	0.000
203	A	586	PRO	0	0.005	0.014	8.407	-2.196	-2.196	0.000	0.000	0.000	0.000
204	A	587	LYS	1	0.790	0.867	6.097	38.818	38.818	0.000	0.000	0.000	0.000
205	A	588	LEU	-1	-0.920	-0.941	8.597	-25.147	-25.147	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:380:GLY)