FMO DATABASE

FMODB ID: G7Q81

Calculation Name: 1IEB-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: 1IEB

Chain ID: B

ChEMBL ID:

UniProt ID: P01904

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	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2247516.898348
FMO2-HF: Nuclear repulsion	2160192.253239
FMO2-HF: Total energy	-87324.645109
FMO2-MP2: Total energy	-87579.465506

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:ARG)

Summations of interaction energy for fragment #1(B:4:ARG)

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.
-76.775	-74.513	0.058	-0.91	-1.409	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.759 / q_NPA : 1.871

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	ARG	1	0.939	0.970	3.161	50.570	52.780	0.059	-0.886	-1.382	-0.006
113	B	88	ASN	0	-0.034	-0.014	3.779	-1.972	-1.920	-0.001	-0.024	-0.027	0.000
4	B	7	MET	0	0.009	0.008	5.212	-5.356	-5.356	0.000	0.000	0.000	0.000
5	B	1	VAL	0	0.019	0.011	6.488	3.596	3.596	0.000	0.000	0.000	0.000
6	B	2	ASN	0	-0.011	0.004	10.071	-0.264	-0.264	0.000	0.000	0.000	0.000
7	B	3	HIS	0	0.005	0.004	13.069	-1.163	-1.163	0.000	0.000	0.000	0.000
8	B	4	PHE	0	0.021	-0.008	16.207	0.379	0.379	0.000	0.000	0.000	0.000
9	B	5	ILE	0	-0.008	0.001	19.182	0.001	0.001	0.000	0.000	0.000	0.000
10	B	6	ALA	0	-0.032	-0.016	21.508	0.774	0.774	0.000	0.000	0.000	0.000
11	B	7	GLU	-1	-0.859	-0.928	24.682	-21.379	-21.379	0.000	0.000	0.000	0.000
12	B	8	PHE	0	-0.047	-0.034	27.744	0.301	0.301	0.000	0.000	0.000	0.000
13	B	9	LYS	1	0.878	0.955	30.771	18.582	18.582	0.000	0.000	0.000	0.000
14	B	9	ARG	1	0.899	0.949	33.792	16.942	16.942	0.000	0.000	0.000	0.000
15	B	9	LYS	1	0.913	0.956	36.878	14.675	14.675	0.000	0.000	0.000	0.000
16	B	9	GLY	0	0.083	0.057	39.236	0.103	0.103	0.000	0.000	0.000	0.000
17	B	9	GLY	0	-0.010	-0.004	42.123	0.173	0.173	0.000	0.000	0.000	0.000
18	B	9	SER	0	-0.053	-0.054	44.687	-0.169	-0.169	0.000	0.000	0.000	0.000
19	B	9	LEU	0	0.016	0.023	44.008	0.230	0.230	0.000	0.000	0.000	0.000
20	B	9	VAL	0	0.024	0.012	47.332	-0.036	-0.036	0.000	0.000	0.000	0.000
21	B	9	PRO	0	-0.015	0.000	46.993	-0.158	-0.158	0.000	0.000	0.000	0.000
22	B	9	ARG	1	0.827	0.872	42.857	14.669	14.669	0.000	0.000	0.000	0.000
23	B	10	GLY	0	0.036	0.021	48.125	0.291	0.291	0.000	0.000	0.000	0.000
24	B	11	SER	0	-0.058	-0.030	46.208	-0.329	-0.329	0.000	0.000	0.000	0.000
25	B	12	GLY	0	0.036	0.030	45.984	0.277	0.277	0.000	0.000	0.000	0.000
26	B	13	GLY	0	0.063	0.020	47.156	-0.115	-0.115	0.000	0.000	0.000	0.000
27	B	14	GLY	0	-0.025	-0.012	48.778	-0.163	-0.163	0.000	0.000	0.000	0.000
28	B	15	GLY	0	0.044	0.023	48.660	0.026	0.026	0.000	0.000	0.000	0.000
29	B	16	SER	0	-0.059	-0.021	44.922	-0.398	-0.398	0.000	0.000	0.000	0.000
30	B	16	ARG	1	0.923	0.959	37.880	16.183	16.183	0.000	0.000	0.000	0.000
31	B	16	PRO	0	0.025	-0.002	42.825	-0.314	-0.314	0.000	0.000	0.000	0.000
32	B	16	TRP	0	-0.017	-0.011	35.557	-0.385	-0.385	0.000	0.000	0.000	0.000
33	B	16	PHE	0	0.011	0.016	37.623	0.335	0.335	0.000	0.000	0.000	0.000
34	B	16	LEU	0	-0.005	0.010	30.886	-0.306	-0.306	0.000	0.000	0.000	0.000
35	B	16	GLU	-1	-0.812	-0.891	30.421	-18.783	-18.783	0.000	0.000	0.000	0.000
36	B	16	TYR	0	-0.010	-0.013	26.414	-0.447	-0.447	0.000	0.000	0.000	0.000
37	B	16	CYS	0	-0.006	-0.001	26.563	0.260	0.260	0.000	0.000	0.000	0.000
38	B	16	LYS	1	0.857	0.939	24.466	21.772	21.772	0.000	0.000	0.000	0.000
39	B	16	SER	0	0.031	0.012	21.787	0.977	0.977	0.000	0.000	0.000	0.000
40	B	16	GLU	-1	-0.809	-0.882	21.443	-24.046	-24.046	0.000	0.000	0.000	0.000
41	B	16	CYS	0	-0.031	-0.006	15.609	-1.268	-1.268	0.000	0.000	0.000	0.000
42	B	16	HIS	0	-0.027	-0.018	20.352	-0.845	-0.845	0.000	0.000	0.000	0.000
43	B	17	PHE	0	0.015	0.004	16.563	0.476	0.476	0.000	0.000	0.000	0.000
44	B	18	TYR	0	-0.032	-0.023	20.528	0.406	0.406	0.000	0.000	0.000	0.000
45	B	19	ASN	0	-0.038	-0.025	20.847	0.168	0.168	0.000	0.000	0.000	0.000
46	B	20	GLY	0	0.075	0.053	16.822	-0.280	-0.280	0.000	0.000	0.000	0.000
47	B	21	THR	0	-0.015	-0.028	15.042	2.151	2.151	0.000	0.000	0.000	0.000
48	B	22	GLN	0	-0.047	0.005	17.676	1.992	1.992	0.000	0.000	0.000	0.000
49	B	23	ARG	1	0.957	0.969	20.985	23.172	23.172	0.000	0.000	0.000	0.000
50	B	24	VAL	0	0.004	-0.008	19.313	-0.447	-0.447	0.000	0.000	0.000	0.000
51	B	25	ARG	1	0.825	0.914	22.564	21.239	21.239	0.000	0.000	0.000	0.000
52	B	26	LEU	0	0.016	0.010	22.336	-0.773	-0.773	0.000	0.000	0.000	0.000
53	B	27	LEU	0	-0.034	-0.018	24.603	1.187	1.187	0.000	0.000	0.000	0.000
54	B	28	VAL	0	-0.022	-0.001	24.997	-0.594	-0.594	0.000	0.000	0.000	0.000
55	B	29	ARG	1	0.803	0.879	27.172	21.522	21.522	0.000	0.000	0.000	0.000
56	B	30	TYR	0	0.048	0.005	28.071	-0.722	-0.722	0.000	0.000	0.000	0.000
57	B	31	PHE	0	-0.004	-0.020	29.333	0.602	0.602	0.000	0.000	0.000	0.000
58	B	32	TYR	0	0.014	-0.001	33.591	-0.146	-0.146	0.000	0.000	0.000	0.000
59	B	33	ASN	0	-0.041	-0.034	36.130	0.151	0.151	0.000	0.000	0.000	0.000
60	B	34	LEU	0	-0.005	-0.002	35.863	-0.390	-0.390	0.000	0.000	0.000	0.000
61	B	35	GLU	-1	-0.755	-0.812	37.551	-15.146	-15.146	0.000	0.000	0.000	0.000
62	B	36	GLU	-1	-0.759	-0.847	32.872	-19.479	-19.479	0.000	0.000	0.000	0.000
63	B	37	ASN	0	-0.007	-0.012	35.410	0.323	0.323	0.000	0.000	0.000	0.000
64	B	38	LEU	0	0.019	0.025	33.122	0.395	0.395	0.000	0.000	0.000	0.000
65	B	39	ARG	1	0.843	0.907	31.566	18.306	18.306	0.000	0.000	0.000	0.000
66	B	40	PHE	0	0.041	0.027	28.219	0.473	0.473	0.000	0.000	0.000	0.000
67	B	41	ASP	-1	-0.797	-0.874	29.329	-20.781	-20.781	0.000	0.000	0.000	0.000
68	B	42	SER	0	0.020	0.011	26.876	0.109	0.109	0.000	0.000	0.000	0.000
69	B	43	ASP	-1	-0.913	-0.962	28.984	-20.449	-20.449	0.000	0.000	0.000	0.000
70	B	44	VAL	0	-0.091	-0.043	31.802	0.646	0.646	0.000	0.000	0.000	0.000
71	B	45	GLY	0	0.014	0.021	31.826	0.419	0.419	0.000	0.000	0.000	0.000
72	B	46	GLU	-1	-0.852	-0.905	32.884	-16.569	-16.569	0.000	0.000	0.000	0.000
73	B	47	PHE	0	0.005	-0.007	29.596	-0.317	-0.317	0.000	0.000	0.000	0.000
74	B	48	ARG	1	0.789	0.876	34.763	17.225	17.225	0.000	0.000	0.000	0.000
75	B	49	ALA	0	0.036	0.021	36.423	-0.407	-0.407	0.000	0.000	0.000	0.000
76	B	50	VAL	0	-0.083	-0.032	35.377	0.134	0.134	0.000	0.000	0.000	0.000
77	B	51	THR	0	-0.035	-0.061	38.688	0.371	0.371	0.000	0.000	0.000	0.000
78	B	52	GLU	-1	-0.774	-0.868	41.059	-14.332	-14.332	0.000	0.000	0.000	0.000
79	B	53	LEU	0	-0.048	-0.022	39.365	0.046	0.046	0.000	0.000	0.000	0.000
80	B	54	GLY	0	0.066	0.042	37.952	-0.146	-0.146	0.000	0.000	0.000	0.000
81	B	55	ARG	1	0.771	0.861	38.221	14.038	14.038	0.000	0.000	0.000	0.000
82	B	56	PRO	0	-0.011	-0.013	39.983	-0.046	-0.046	0.000	0.000	0.000	0.000
83	B	57	ASP	-1	-0.828	-0.923	34.845	-17.351	-17.351	0.000	0.000	0.000	0.000
84	B	58	ALA	0	0.000	-0.007	35.994	-0.314	-0.314	0.000	0.000	0.000	0.000
85	B	59	GLU	-1	-0.894	-0.956	37.188	-14.634	-14.634	0.000	0.000	0.000	0.000
86	B	60	ASN	0	-0.012	-0.001	35.104	0.378	0.378	0.000	0.000	0.000	0.000
87	B	61	TRP	0	-0.018	-0.009	30.770	-0.142	-0.142	0.000	0.000	0.000	0.000
88	B	62	ASN	0	0.063	0.021	34.200	-0.795	-0.795	0.000	0.000	0.000	0.000
89	B	63	SER	0	-0.092	-0.053	36.452	0.129	0.129	0.000	0.000	0.000	0.000
90	B	64	GLN	0	-0.023	-0.008	31.648	0.549	0.549	0.000	0.000	0.000	0.000
91	B	65	PRO	0	0.040	0.026	32.861	-0.567	-0.567	0.000	0.000	0.000	0.000
92	B	66	GLU	-1	-0.859	-0.946	29.689	-19.479	-19.479	0.000	0.000	0.000	0.000
93	B	67	PHE	0	-0.013	0.002	26.407	-0.798	-0.798	0.000	0.000	0.000	0.000
94	B	68	LEU	0	-0.021	-0.015	28.480	-0.726	-0.726	0.000	0.000	0.000	0.000
95	B	69	GLU	-1	-0.840	-0.906	28.721	-20.577	-20.577	0.000	0.000	0.000	0.000
96	B	70	GLN	0	-0.060	-0.030	23.506	-0.579	-0.579	0.000	0.000	0.000	0.000
97	B	71	LYS	1	0.793	0.881	24.412	23.452	23.452	0.000	0.000	0.000	0.000
98	B	72	ARG	1	0.833	0.903	25.906	19.387	19.387	0.000	0.000	0.000	0.000
99	B	73	ALA	0	0.053	0.026	23.084	-0.666	-0.666	0.000	0.000	0.000	0.000
100	B	74	GLU	-1	-0.801	-0.873	20.918	-27.558	-27.558	0.000	0.000	0.000	0.000
101	B	75	VAL	0	0.011	0.013	20.310	-1.605	-1.605	0.000	0.000	0.000	0.000
102	B	76	ASP	-1	-0.796	-0.882	19.312	-29.764	-29.764	0.000	0.000	0.000	0.000
103	B	77	THR	0	-0.043	-0.051	17.421	-2.267	-2.267	0.000	0.000	0.000	0.000
104	B	78	VAL	0	-0.009	0.010	16.145	-2.198	-2.198	0.000	0.000	0.000	0.000
105	B	80	ARG	1	0.812	0.871	15.588	27.164	27.164	0.000	0.000	0.000	0.000
106	B	81	HIS	0	-0.037	-0.013	10.339	-1.191	-1.191	0.000	0.000	0.000	0.000
107	B	82	ASN	0	-0.004	-0.025	11.237	-6.576	-6.576	0.000	0.000	0.000	0.000
108	B	83	TYR	0	-0.052	-0.027	10.882	-1.758	-1.758	0.000	0.000	0.000	0.000
109	B	84	GLU	-1	-0.829	-0.928	9.998	-42.987	-42.987	0.000	0.000	0.000	0.000
110	B	85	ILE	0	-0.078	-0.015	5.633	-5.565	-5.565	0.000	0.000	0.000	0.000
111	B	86	PHE	0	0.002	-0.014	6.490	-4.897	-4.897	0.000	0.000	0.000	0.000
112	B	87	ASP	-1	-0.828	-0.913	9.034	-42.268	-42.268	0.000	0.000	0.000	0.000
114	B	89	PHE	0	-0.055	-0.040	5.001	-1.697	-1.697	0.000	0.000	0.000	0.000
115	B	90	LEU	0	-0.056	-0.015	7.158	4.977	4.977	0.000	0.000	0.000	0.000
116	B	91	VAL	0	0.002	0.018	10.627	3.312	3.312	0.000	0.000	0.000	0.000
117	B	92	PRO	0	0.005	0.011	8.858	3.502	3.502	0.000	0.000	0.000	0.000
118	B	93	ARG	1	0.881	0.959	11.900	38.134	38.134	0.000	0.000	0.000	0.000
119	B	94	ARG	1	0.804	0.882	12.816	36.224	36.224	0.000	0.000	0.000	0.000
120	B	95	VAL	0	-0.022	-0.011	15.714	-1.387	-1.387	0.000	0.000	0.000	0.000
121	B	96	GLU	-1	-0.877	-0.939	18.506	-25.899	-25.899	0.000	0.000	0.000	0.000
122	B	97	PRO	0	-0.045	-0.010	21.820	0.264	0.264	0.000	0.000	0.000	0.000
123	B	98	THR	0	0.049	0.026	25.077	0.628	0.628	0.000	0.000	0.000	0.000
124	B	99	VAL	0	-0.034	-0.018	27.320	0.456	0.456	0.000	0.000	0.000	0.000
125	B	100	THR	0	-0.012	0.003	30.536	0.309	0.309	0.000	0.000	0.000	0.000
126	B	101	VAL	0	0.007	-0.003	33.610	0.130	0.130	0.000	0.000	0.000	0.000
127	B	102	TYR	0	-0.003	-0.003	35.683	0.256	0.256	0.000	0.000	0.000	0.000
128	B	103	PRO	0	-0.017	0.013	40.317	0.036	0.036	0.000	0.000	0.000	0.000
129	B	104	THR	0	0.042	0.010	42.296	-0.023	-0.023	0.000	0.000	0.000	0.000
130	B	105	LYS	1	0.841	0.910	44.623	12.338	12.338	0.000	0.000	0.000	0.000
131	B	106	THR	0	0.088	0.042	47.986	0.071	0.071	0.000	0.000	0.000	0.000
132	B	107	GLN	0	-0.029	-0.023	50.565	-0.063	-0.063	0.000	0.000	0.000	0.000
133	B	108	PRO	0	0.037	0.026	54.190	0.075	0.075	0.000	0.000	0.000	0.000
134	B	109	LEU	0	-0.015	-0.011	49.976	-0.112	-0.112	0.000	0.000	0.000	0.000
135	B	110	GLU	-1	-0.911	-0.940	54.487	-10.548	-10.548	0.000	0.000	0.000	0.000
136	B	111	HIS	1	0.849	0.918	49.212	12.379	12.379	0.000	0.000	0.000	0.000
137	B	112	HIS	1	0.867	0.941	49.199	12.204	12.204	0.000	0.000	0.000	0.000
138	B	113	ASN	0	-0.019	0.004	46.516	-0.328	-0.328	0.000	0.000	0.000	0.000
139	B	114	LEU	0	0.034	0.027	42.890	0.164	0.164	0.000	0.000	0.000	0.000
140	B	115	LEU	0	0.002	-0.002	41.423	-0.123	-0.123	0.000	0.000	0.000	0.000
141	B	116	VAL	0	-0.007	0.003	36.941	-0.191	-0.191	0.000	0.000	0.000	0.000
142	B	117	CYS	0	-0.029	0.003	34.638	-0.228	-0.228	0.000	0.000	0.000	0.000
143	B	118	SER	0	-0.033	-0.018	32.851	-0.312	-0.312	0.000	0.000	0.000	0.000
144	B	119	VAL	0	0.043	0.024	28.089	-0.178	-0.178	0.000	0.000	0.000	0.000
145	B	120	SER	0	-0.017	-0.027	27.680	-0.288	-0.288	0.000	0.000	0.000	0.000
146	B	121	ASP	-1	-0.869	-0.945	21.988	-26.245	-26.245	0.000	0.000	0.000	0.000
147	B	122	PHE	0	0.016	0.022	21.597	-0.324	-0.324	0.000	0.000	0.000	0.000
148	B	123	TYR	0	0.001	-0.015	15.508	-0.624	-0.624	0.000	0.000	0.000	0.000
149	B	124	PRO	0	0.034	0.018	17.668	-0.759	-0.759	0.000	0.000	0.000	0.000
150	B	125	GLY	0	0.027	0.004	19.526	0.871	0.871	0.000	0.000	0.000	0.000
151	B	126	ASN	0	-0.047	-0.028	22.080	0.233	0.233	0.000	0.000	0.000	0.000
152	B	127	ILE	0	0.024	0.009	24.310	-0.524	-0.524	0.000	0.000	0.000	0.000
153	B	128	GLU	-1	-0.885	-0.906	27.045	-18.373	-18.373	0.000	0.000	0.000	0.000
154	B	129	VAL	0	0.022	0.006	30.550	-0.146	-0.146	0.000	0.000	0.000	0.000
155	B	130	ARG	1	0.741	0.858	32.937	17.839	17.839	0.000	0.000	0.000	0.000
156	B	131	TRP	0	0.034	0.003	36.488	0.048	0.048	0.000	0.000	0.000	0.000
157	B	132	PHE	0	-0.003	-0.005	37.317	0.311	0.311	0.000	0.000	0.000	0.000
158	B	133	ARG	1	0.905	0.951	41.979	12.545	12.545	0.000	0.000	0.000	0.000
159	B	134	ASN	0	-0.008	-0.015	45.602	0.159	0.159	0.000	0.000	0.000	0.000
160	B	135	GLY	0	0.051	0.028	44.248	0.061	0.061	0.000	0.000	0.000	0.000
161	B	136	LYS	1	0.925	0.975	43.764	12.557	12.557	0.000	0.000	0.000	0.000
162	B	137	GLU	-1	-0.771	-0.882	39.023	-15.413	-15.413	0.000	0.000	0.000	0.000
163	B	138	GLU	0	-0.029	-0.019	42.554	0.440	0.440	0.000	0.000	0.000	0.000
164	B	139	LYS	1	0.809	0.895	39.973	14.822	14.822	0.000	0.000	0.000	0.000
165	B	140	THR	0	-0.021	-0.022	43.536	0.093	0.093	0.000	0.000	0.000	0.000
166	B	141	GLY	0	0.067	0.038	45.141	-0.062	-0.062	0.000	0.000	0.000	0.000
167	B	142	ILE	0	-0.036	-0.006	39.040	-0.102	-0.102	0.000	0.000	0.000	0.000
168	B	143	VAL	0	0.042	0.031	40.970	-0.173	-0.173	0.000	0.000	0.000	0.000
169	B	144	SER	0	0.018	-0.002	35.511	-0.380	-0.380	0.000	0.000	0.000	0.000
170	B	145	THR	0	-0.011	0.000	33.083	0.236	0.236	0.000	0.000	0.000	0.000
171	B	146	GLY	0	0.005	0.016	33.454	-0.201	-0.201	0.000	0.000	0.000	0.000
172	B	147	LEU	0	-0.043	0.000	25.355	-0.149	-0.149	0.000	0.000	0.000	0.000
173	B	148	VAL	0	0.009	0.008	28.672	-0.031	-0.031	0.000	0.000	0.000	0.000
174	B	149	ARG	1	0.944	0.964	21.321	25.155	25.155	0.000	0.000	0.000	0.000
175	B	150	ASN	0	0.042	0.025	23.891	1.334	1.334	0.000	0.000	0.000	0.000
176	B	151	GLY	0	-0.024	-0.002	22.173	0.203	0.203	0.000	0.000	0.000	0.000
177	B	152	ASP	-1	-0.827	-0.897	19.587	-28.230	-28.230	0.000	0.000	0.000	0.000
178	B	153	TRP	0	-0.075	-0.048	13.903	-1.793	-1.793	0.000	0.000	0.000	0.000
179	B	154	THR	0	0.008	0.018	18.501	-0.498	-0.498	0.000	0.000	0.000	0.000
180	B	155	PHE	0	-0.063	-0.038	20.371	0.506	0.506	0.000	0.000	0.000	0.000
181	B	156	GLN	0	-0.028	-0.025	24.238	0.422	0.422	0.000	0.000	0.000	0.000
182	B	157	THR	0	-0.060	-0.040	27.680	0.268	0.268	0.000	0.000	0.000	0.000
183	B	158	LEU	0	0.009	0.019	31.100	0.076	0.076	0.000	0.000	0.000	0.000
184	B	159	VAL	0	0.025	0.012	33.830	0.333	0.333	0.000	0.000	0.000	0.000
185	B	160	MET	0	-0.022	-0.013	36.569	0.223	0.223	0.000	0.000	0.000	0.000
186	B	161	LEU	0	0.017	0.023	40.117	0.243	0.243	0.000	0.000	0.000	0.000
187	B	162	GLU	-1	-0.907	-0.969	43.113	-12.909	-12.909	0.000	0.000	0.000	0.000
188	B	163	THR	0	-0.014	-0.012	46.281	0.171	0.171	0.000	0.000	0.000	0.000
189	B	164	VAL	0	0.038	-0.003	48.762	-0.006	-0.006	0.000	0.000	0.000	0.000
190	B	165	PRO	0	-0.036	-0.010	47.464	0.141	0.141	0.000	0.000	0.000	0.000
191	B	166	GLN	0	-0.020	-0.004	50.159	0.370	0.370	0.000	0.000	0.000	0.000
192	B	167	SER	0	0.047	0.008	51.793	-0.250	-0.250	0.000	0.000	0.000	0.000
193	B	168	GLY	0	0.011	0.009	52.852	0.086	0.086	0.000	0.000	0.000	0.000
194	B	169	GLU	0	-0.104	-0.046	49.430	0.058	0.058	0.000	0.000	0.000	0.000
195	B	170	VAL	0	0.058	0.059	44.389	0.054	0.054	0.000	0.000	0.000	0.000
196	B	171	TYR	0	-0.054	-0.052	42.861	0.130	0.130	0.000	0.000	0.000	0.000
197	B	172	THR	0	0.033	0.008	37.920	-0.041	-0.041	0.000	0.000	0.000	0.000
198	B	174	GLN	0	-0.052	-0.040	33.645	0.220	0.220	0.000	0.000	0.000	0.000
199	B	175	VAL	0	0.028	0.006	28.167	0.016	0.016	0.000	0.000	0.000	0.000
200	B	176	GLU	-1	-0.770	-0.868	28.456	-18.408	-18.408	0.000	0.000	0.000	0.000
201	B	177	HIS	0	0.041	0.014	20.875	0.057	0.057	0.000	0.000	0.000	0.000
202	B	178	PRO	0	-0.021	-0.010	20.179	-0.206	-0.206	0.000	0.000	0.000	0.000
203	B	179	SER	0	-0.036	-0.045	19.659	-1.287	-1.287	0.000	0.000	0.000	0.000
204	B	180	LEU	0	-0.023	0.003	20.605	-0.148	-0.148	0.000	0.000	0.000	0.000
205	B	181	THR	0	-0.058	-0.053	23.311	-0.248	-0.248	0.000	0.000	0.000	0.000
206	B	182	ASP	-1	-0.881	-0.911	25.344	-19.520	-19.520	0.000	0.000	0.000	0.000
207	B	183	PRO	0	-0.030	-0.017	28.334	-0.405	-0.405	0.000	0.000	0.000	0.000
208	B	184	VAL	0	0.028	0.019	27.571	0.402	0.402	0.000	0.000	0.000	0.000
209	B	185	THR	0	-0.022	-0.023	30.593	0.375	0.375	0.000	0.000	0.000	0.000
210	B	186	VAL	0	-0.025	-0.008	33.435	-0.004	-0.004	0.000	0.000	0.000	0.000
211	B	187	GLU	-1	-0.940	-0.976	36.192	-14.324	-14.324	0.000	0.000	0.000	0.000
212	B	188	TRP	-1	-0.852	-0.933	40.024	-13.676	-13.676	0.000	0.000	0.000	0.000

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