FMO DATABASE

FMODB ID: 3GN5L

Calculation Name: 1F3J-B-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1F3J

Chain ID: B

ChEMBL ID:

UniProt ID: P04228

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	185
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1838785.743238
FMO2-HF: Nuclear repulsion	1760963.623092
FMO2-HF: Total energy	-77822.120146
FMO2-MP2: Total energy	-78049.261846

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:4:GLU)

Summations of interaction energy for fragment #1(B:4: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.
-13.639	-14.014	11.766	-5.667	-5.723	0.054

Interaction energy analysis for fragmet #1(B:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.004

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	6	HIS	0	0.010	0.007	1.799	-12.077	-12.444	11.767	-5.665	-5.734	0.054
4	B	7	PHE	0	-0.018	-0.010	5.740	-3.259	-3.267	-0.001	-0.002	0.011	0.000
5	B	8	VAL	0	0.026	0.015	9.437	0.769	0.769	0.000	0.000	0.000	0.000
6	B	9	HIS	0	0.052	0.040	12.285	-0.501	-0.501	0.000	0.000	0.000	0.000
7	B	10	GLN	0	-0.045	-0.030	15.959	0.119	0.119	0.000	0.000	0.000	0.000
8	B	11	PHE	0	0.031	0.019	18.874	-0.070	-0.070	0.000	0.000	0.000	0.000
9	B	12	LYS	1	0.907	0.963	20.387	-0.082	-0.082	0.000	0.000	0.000	0.000
10	B	13	GLY	0	0.058	0.033	25.073	-0.024	-0.024	0.000	0.000	0.000	0.000
11	B	14	GLU	-1	-0.821	-0.860	27.052	0.042	0.042	0.000	0.000	0.000	0.000
12	B	15	CYS	0	-0.045	-0.015	30.780	-0.014	-0.014	0.000	0.000	0.000	0.000
13	B	16	TYR	0	-0.060	-0.045	30.234	-0.029	-0.029	0.000	0.000	0.000	0.000
14	B	17	PHE	0	0.055	0.024	36.339	0.008	0.008	0.000	0.000	0.000	0.000
15	B	18	THR	0	-0.074	-0.051	39.851	-0.028	-0.028	0.000	0.000	0.000	0.000
16	B	19	ASN	0	-0.008	0.003	42.884	0.008	0.008	0.000	0.000	0.000	0.000
17	B	20	GLY	0	0.051	0.035	44.625	0.007	0.007	0.000	0.000	0.000	0.000
18	B	21	THR	0	-0.031	-0.053	42.941	-0.008	-0.008	0.000	0.000	0.000	0.000
19	B	22	GLN	0	-0.041	-0.015	44.810	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	23	ARG	1	0.932	0.952	40.795	0.013	0.013	0.000	0.000	0.000	0.000
21	B	24	ILE	0	0.005	0.017	39.245	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	25	ARG	1	0.737	0.843	35.735	0.020	0.020	0.000	0.000	0.000	0.000
23	B	26	LEU	0	0.035	0.023	32.697	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	27	VAL	0	-0.028	-0.010	29.975	-0.021	-0.021	0.000	0.000	0.000	0.000
25	B	28	THR	0	0.000	0.000	28.772	0.031	0.031	0.000	0.000	0.000	0.000
26	B	29	ARG	1	0.763	0.836	24.768	-0.025	-0.025	0.000	0.000	0.000	0.000
27	B	30	TYR	0	0.037	0.013	22.984	0.121	0.121	0.000	0.000	0.000	0.000
28	B	31	ILE	0	0.009	0.001	18.011	-0.122	-0.122	0.000	0.000	0.000	0.000
29	B	32	TYR	0	0.039	0.026	12.770	0.017	0.017	0.000	0.000	0.000	0.000
30	B	33	ASN	0	0.010	-0.012	11.907	-0.029	-0.029	0.000	0.000	0.000	0.000
31	B	34	ARG	1	0.917	0.945	14.176	1.449	1.449	0.000	0.000	0.000	0.000
32	B	35	GLU	-1	-0.828	-0.867	16.763	-0.538	-0.538	0.000	0.000	0.000	0.000
33	B	36	GLU	-1	-0.754	-0.862	19.466	0.085	0.085	0.000	0.000	0.000	0.000
34	B	37	TYR	0	0.014	-0.013	20.332	-0.080	-0.080	0.000	0.000	0.000	0.000
35	B	38	LEU	0	-0.021	-0.006	23.995	-0.011	-0.011	0.000	0.000	0.000	0.000
36	B	39	ARG	1	0.851	0.915	26.444	0.118	0.118	0.000	0.000	0.000	0.000
37	B	40	PHE	0	0.020	0.024	29.217	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	41	ASP	-1	-0.772	-0.876	32.236	-0.010	-0.010	0.000	0.000	0.000	0.000
39	B	42	SER	0	0.019	0.011	34.824	0.011	0.011	0.000	0.000	0.000	0.000
40	B	43	ASP	-1	-0.858	-0.922	38.136	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	44	VAL	0	-0.097	-0.035	36.063	-0.014	-0.014	0.000	0.000	0.000	0.000
42	B	45	GLY	0	0.060	0.033	38.441	0.001	0.001	0.000	0.000	0.000	0.000
43	B	46	GLU	-1	-0.857	-0.924	36.949	0.100	0.100	0.000	0.000	0.000	0.000
44	B	47	TYR	0	-0.029	-0.030	29.963	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	48	ARG	1	0.798	0.874	32.009	-0.034	-0.034	0.000	0.000	0.000	0.000
46	B	49	ALA	0	0.008	0.012	28.899	0.021	0.021	0.000	0.000	0.000	0.000
47	B	50	VAL	0	-0.083	-0.032	26.299	-0.028	-0.028	0.000	0.000	0.000	0.000
48	B	51	THR	0	-0.030	-0.057	22.724	-0.042	-0.042	0.000	0.000	0.000	0.000
49	B	52	GLU	-1	-0.800	-0.894	24.003	-0.158	-0.158	0.000	0.000	0.000	0.000
50	B	53	LEU	0	-0.011	0.003	19.029	0.091	0.091	0.000	0.000	0.000	0.000
51	B	54	GLY	0	0.018	0.015	23.740	0.117	0.117	0.000	0.000	0.000	0.000
52	B	55	ARG	1	0.810	0.894	26.697	0.171	0.171	0.000	0.000	0.000	0.000
53	B	56	HIS	0	0.023	0.000	29.059	-0.023	-0.023	0.000	0.000	0.000	0.000
54	B	57	SER	0	-0.023	-0.007	25.497	0.053	0.053	0.000	0.000	0.000	0.000
55	B	58	ALA	0	0.023	0.008	28.404	0.034	0.034	0.000	0.000	0.000	0.000
56	B	59	GLU	-1	-0.913	-0.949	31.331	0.223	0.223	0.000	0.000	0.000	0.000
57	B	60	TYR	0	0.005	-0.003	29.433	0.007	0.007	0.000	0.000	0.000	0.000
58	B	61	TYR	0	0.017	-0.012	25.586	0.034	0.034	0.000	0.000	0.000	0.000
59	B	62	ASN	0	0.035	0.013	31.871	0.014	0.014	0.000	0.000	0.000	0.000
60	B	63	LYS	1	0.926	0.970	35.419	-0.354	-0.354	0.000	0.000	0.000	0.000
61	B	64	GLN	0	-0.020	-0.001	32.916	-0.019	-0.019	0.000	0.000	0.000	0.000
62	B	67	TYR	0	-0.004	-0.005	28.775	0.033	0.033	0.000	0.000	0.000	0.000
63	B	68	LEU	0	-0.021	0.034	34.707	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	69	GLU	-1	-0.930	-0.960	37.052	0.230	0.230	0.000	0.000	0.000	0.000
65	B	70	ARG	1	0.925	0.939	34.556	-0.472	-0.472	0.000	0.000	0.000	0.000
66	B	71	THR	0	0.013	0.008	33.315	0.011	0.011	0.000	0.000	0.000	0.000
67	B	72	ARG	1	0.854	0.913	35.750	-0.178	-0.178	0.000	0.000	0.000	0.000
68	B	73	ALA	0	0.038	0.033	39.126	-0.016	-0.016	0.000	0.000	0.000	0.000
69	B	74	GLU	-1	-0.904	-0.947	32.920	0.417	0.417	0.000	0.000	0.000	0.000
70	B	75	LEU	0	-0.025	-0.011	37.147	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	76	ASP	-1	-0.814	-0.909	38.900	0.166	0.166	0.000	0.000	0.000	0.000
72	B	77	THR	0	0.003	-0.020	37.609	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	78	ALA	0	-0.006	0.010	34.683	0.024	0.024	0.000	0.000	0.000	0.000
74	B	80	ARG	1	0.838	0.911	37.816	-0.158	-0.158	0.000	0.000	0.000	0.000
75	B	81	HIS	0	0.021	0.023	39.026	-0.018	-0.018	0.000	0.000	0.000	0.000
76	B	82	ASN	0	0.045	0.022	34.646	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	83	TYR	0	0.024	0.028	38.870	-0.014	-0.014	0.000	0.000	0.000	0.000
78	B	84	GLU	-1	-0.831	-0.914	40.753	0.141	0.141	0.000	0.000	0.000	0.000
79	B	84	GLU	-1	-0.915	-0.954	42.296	0.214	0.214	0.000	0.000	0.000	0.000
80	B	85	THR	0	-0.094	-0.071	38.664	0.019	0.019	0.000	0.000	0.000	0.000
81	B	86	GLU	-1	-0.851	-0.896	36.054	0.224	0.224	0.000	0.000	0.000	0.000
82	B	87	VAL	0	-0.010	0.001	40.350	-0.018	-0.018	0.000	0.000	0.000	0.000
83	B	88	PRO	0	-0.032	-0.003	42.869	-0.014	-0.014	0.000	0.000	0.000	0.000
84	B	89	THR	0	0.007	-0.014	39.400	0.000	0.000	0.000	0.000	0.000	0.000
85	B	90	SER	0	0.006	-0.019	37.048	-0.019	-0.019	0.000	0.000	0.000	0.000
86	B	91	LEU	0	-0.075	-0.046	39.089	-0.025	-0.025	0.000	0.000	0.000	0.000
87	B	92	ARG	1	0.824	0.922	42.145	-0.152	-0.152	0.000	0.000	0.000	0.000
88	B	93	ARG	1	0.805	0.906	37.246	-0.135	-0.135	0.000	0.000	0.000	0.000
89	B	94	LEU	0	-0.030	-0.033	42.240	-0.019	-0.019	0.000	0.000	0.000	0.000
90	B	95	GLU	-1	-0.865	-0.910	39.726	0.122	0.122	0.000	0.000	0.000	0.000
91	B	96	GLN	0	0.000	-0.018	43.024	-0.008	-0.008	0.000	0.000	0.000	0.000
92	B	97	PRO	0	-0.044	-0.014	43.519	0.001	0.001	0.000	0.000	0.000	0.000
93	B	98	ASN	0	-0.021	-0.002	42.226	0.006	0.006	0.000	0.000	0.000	0.000
94	B	99	VAL	0	-0.011	-0.025	44.405	-0.016	-0.016	0.000	0.000	0.000	0.000
95	B	100	ALA	0	0.024	0.019	45.589	0.008	0.008	0.000	0.000	0.000	0.000
96	B	101	ILE	0	-0.018	-0.006	46.785	-0.012	-0.012	0.000	0.000	0.000	0.000
97	B	102	SER	0	-0.014	0.002	45.341	0.007	0.007	0.000	0.000	0.000	0.000
98	B	103	LEU	0	-0.007	0.002	47.389	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	104	SER	0	-0.021	-0.031	45.077	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	105	ARG	1	0.901	0.942	44.078	0.261	0.261	0.000	0.000	0.000	0.000
101	B	106	THR	0	0.000	-0.005	47.676	0.006	0.006	0.000	0.000	0.000	0.000
102	B	107	GLU	-1	-0.854	-0.910	50.186	-0.134	-0.134	0.000	0.000	0.000	0.000
103	B	108	ALA	0	-0.009	-0.019	52.770	-0.013	-0.013	0.000	0.000	0.000	0.000
104	B	109	LEU	0	-0.034	-0.009	54.018	0.008	0.008	0.000	0.000	0.000	0.000
105	B	110	ASN	0	0.021	0.020	57.700	0.008	0.008	0.000	0.000	0.000	0.000
106	B	111	HIS	0	-0.040	-0.022	54.502	-0.011	-0.011	0.000	0.000	0.000	0.000
107	B	112	HIS	1	0.892	0.941	51.169	0.247	0.247	0.000	0.000	0.000	0.000
108	B	113	ASN	0	0.025	0.010	50.090	-0.018	-0.018	0.000	0.000	0.000	0.000
109	B	114	THR	0	0.027	0.030	46.441	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	115	LEU	0	0.029	0.042	48.171	0.003	0.003	0.000	0.000	0.000	0.000
111	B	116	VAL	0	-0.013	-0.020	42.596	-0.011	-0.011	0.000	0.000	0.000	0.000
112	B	117	CYS	0	-0.047	0.008	45.900	0.010	0.010	0.000	0.000	0.000	0.000
113	B	118	SER	0	-0.021	-0.011	41.990	-0.019	-0.019	0.000	0.000	0.000	0.000
114	B	119	VAL	0	0.009	0.004	42.447	0.018	0.018	0.000	0.000	0.000	0.000
115	B	120	THR	0	-0.007	-0.025	38.792	-0.011	-0.011	0.000	0.000	0.000	0.000
116	B	121	ASP	-1	-0.802	-0.899	38.393	0.002	0.002	0.000	0.000	0.000	0.000
117	B	122	PHE	0	-0.006	0.019	39.455	0.016	0.016	0.000	0.000	0.000	0.000
118	B	123	TYR	0	0.001	-0.013	36.099	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	124	PRO	0	0.015	0.014	39.690	0.007	0.007	0.000	0.000	0.000	0.000
120	B	125	ALA	0	0.032	0.003	37.630	-0.008	-0.008	0.000	0.000	0.000	0.000
121	B	126	LYS	1	0.915	0.966	39.748	0.025	0.025	0.000	0.000	0.000	0.000
122	B	127	ILE	0	0.015	0.010	42.563	0.014	0.014	0.000	0.000	0.000	0.000
123	B	128	LYS	1	0.819	0.913	44.962	0.069	0.069	0.000	0.000	0.000	0.000
124	B	129	VAL	0	0.022	0.010	45.134	0.011	0.011	0.000	0.000	0.000	0.000
125	B	130	ARG	1	0.782	0.879	48.113	0.080	0.080	0.000	0.000	0.000	0.000
126	B	131	TRP	0	0.053	0.009	47.982	0.013	0.013	0.000	0.000	0.000	0.000
127	B	132	PHE	0	-0.025	-0.017	52.728	0.000	0.000	0.000	0.000	0.000	0.000
128	B	133	ARG	1	0.883	0.936	56.393	0.129	0.129	0.000	0.000	0.000	0.000
129	B	134	ASN	0	-0.016	-0.014	58.806	0.004	0.004	0.000	0.000	0.000	0.000
130	B	135	GLY	0	0.008	0.011	60.738	0.003	0.003	0.000	0.000	0.000	0.000
131	B	136	GLN	0	-0.027	-0.013	60.963	0.000	0.000	0.000	0.000	0.000	0.000
132	B	137	GLU	-1	-0.874	-0.926	54.816	-0.117	-0.117	0.000	0.000	0.000	0.000
133	B	138	GLU	-1	-0.872	-0.931	54.333	-0.151	-0.151	0.000	0.000	0.000	0.000
134	B	139	THR	0	-0.015	-0.016	53.623	-0.007	-0.007	0.000	0.000	0.000	0.000
135	B	140	VAL	0	-0.009	-0.009	52.348	-0.010	-0.010	0.000	0.000	0.000	0.000
136	B	141	GLY	0	0.037	0.028	50.467	0.006	0.006	0.000	0.000	0.000	0.000
137	B	142	VAL	0	-0.007	0.003	48.694	-0.006	-0.006	0.000	0.000	0.000	0.000
138	B	143	SER	0	-0.042	-0.011	43.680	-0.017	-0.017	0.000	0.000	0.000	0.000
139	B	144	SER	0	0.001	-0.011	42.125	0.014	0.014	0.000	0.000	0.000	0.000
140	B	145	THR	0	-0.002	0.007	36.626	-0.017	-0.017	0.000	0.000	0.000	0.000
141	B	146	GLN	0	-0.015	-0.011	34.704	0.019	0.019	0.000	0.000	0.000	0.000
142	B	147	LEU	0	-0.031	-0.007	35.604	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	148	ILE	0	0.018	0.014	31.774	-0.016	-0.016	0.000	0.000	0.000	0.000
144	B	149	ARG	1	0.945	0.963	29.552	0.068	0.068	0.000	0.000	0.000	0.000
145	B	150	ASN	0	0.032	0.022	30.403	-0.053	-0.053	0.000	0.000	0.000	0.000
146	B	151	GLY	0	-0.031	-0.008	28.643	0.010	0.010	0.000	0.000	0.000	0.000
147	B	152	ASP	-1	-0.825	-0.896	29.581	0.114	0.114	0.000	0.000	0.000	0.000
148	B	153	TRP	0	-0.047	-0.024	31.068	-0.006	-0.006	0.000	0.000	0.000	0.000
149	B	154	THR	0	-0.005	0.000	34.104	-0.013	-0.013	0.000	0.000	0.000	0.000
150	B	155	PHE	0	-0.068	-0.047	34.077	-0.012	-0.012	0.000	0.000	0.000	0.000
151	B	156	GLN	0	-0.027	-0.020	34.466	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	157	VAL	0	-0.050	-0.028	37.375	-0.019	-0.019	0.000	0.000	0.000	0.000
153	B	158	LEU	0	0.026	0.031	37.916	0.013	0.013	0.000	0.000	0.000	0.000
154	B	159	VAL	0	0.025	-0.014	41.152	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	160	MET	0	-0.023	0.003	41.138	0.015	0.015	0.000	0.000	0.000	0.000
156	B	161	LEU	0	0.021	0.010	45.863	0.000	0.000	0.000	0.000	0.000	0.000
157	B	162	GLU	-1	-0.945	-0.987	49.061	-0.233	-0.233	0.000	0.000	0.000	0.000
158	B	163	MET	0	-0.009	0.003	50.416	0.007	0.007	0.000	0.000	0.000	0.000
159	B	164	THR	0	-0.005	-0.008	53.799	-0.009	-0.009	0.000	0.000	0.000	0.000
160	B	165	PRO	0	-0.061	-0.009	55.256	0.006	0.006	0.000	0.000	0.000	0.000
161	B	166	HIS	0	-0.007	-0.012	58.188	-0.005	-0.005	0.000	0.000	0.000	0.000
162	B	167	GLN	0	0.037	0.003	61.191	0.000	0.000	0.000	0.000	0.000	0.000
163	B	168	GLY	0	-0.059	-0.029	63.766	0.002	0.002	0.000	0.000	0.000	0.000
164	B	169	GLU	-1	-0.819	-0.889	60.514	-0.126	-0.126	0.000	0.000	0.000	0.000
165	B	170	VAL	0	-0.025	-0.013	59.302	0.001	0.001	0.000	0.000	0.000	0.000
166	B	171	TYR	0	-0.003	-0.017	54.822	-0.006	-0.006	0.000	0.000	0.000	0.000
167	B	172	THR	0	-0.015	-0.020	55.001	0.006	0.006	0.000	0.000	0.000	0.000
168	B	174	HIS	0	0.003	-0.001	51.864	0.006	0.006	0.000	0.000	0.000	0.000
169	B	175	VAL	0	0.037	0.007	47.147	-0.010	-0.010	0.000	0.000	0.000	0.000
170	B	176	GLU	-1	-0.797	-0.889	49.600	-0.056	-0.056	0.000	0.000	0.000	0.000
171	B	177	HIS	0	0.053	0.026	42.929	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	178	PRO	0	-0.027	-0.020	45.925	0.005	0.005	0.000	0.000	0.000	0.000
173	B	179	SER	0	0.006	-0.006	46.095	0.008	0.008	0.000	0.000	0.000	0.000
174	B	180	LEU	0	-0.039	-0.012	48.204	0.007	0.007	0.000	0.000	0.000	0.000
175	B	181	LYS	1	0.942	0.980	51.134	-0.033	-0.033	0.000	0.000	0.000	0.000
176	B	182	SER	0	0.006	-0.015	54.791	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	183	PRO	0	-0.013	-0.008	52.816	0.002	0.002	0.000	0.000	0.000	0.000
178	B	184	ILE	0	0.024	0.027	49.199	0.003	0.003	0.000	0.000	0.000	0.000
179	B	185	THR	0	-0.007	-0.005	52.675	-0.009	-0.009	0.000	0.000	0.000	0.000
180	B	186	VAL	0	-0.016	-0.003	50.367	0.007	0.007	0.000	0.000	0.000	0.000
181	B	187	GLU	-1	-0.829	-0.912	53.448	-0.072	-0.072	0.000	0.000	0.000	0.000
182	B	188	TRP	0	0.033	0.005	52.731	0.000	0.000	0.000	0.000	0.000	0.000
183	B	189	ARG	1	0.862	0.905	55.473	0.070	0.070	0.000	0.000	0.000	0.000
184	B	190	ALA	0	-0.008	0.008	57.606	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	191	GLN	-1	-0.918	-0.938	58.627	-0.092	-0.092	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:GLU)