FMO DATABASE

FMODB ID: 4GN4N

Calculation Name: 1G9M-G-Xray547

Preferred Name: T-cell surface antigen CD4

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | alpha-l-fucopyranose | isopropyl alcohol

Ligand 3-letter code: NAG | FUC | IPA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1G9M

Chain ID: G

ChEMBL ID: CHEMBL2754

UniProt ID: P01730

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	310
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4541302.503492
FMO2-HF: Nuclear repulsion	4415254.958041
FMO2-HF: Total energy	-126047.545451
FMO2-MP2: Total energy	-126404.091043

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(G:83:GLU)

Summations of interaction energy for fragment #1(G:83: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.
-17.329	-16.913	16.173	-7.875	-8.714	0.056

Interaction energy analysis for fragmet #1(G:83:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.012

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	G	85	VAL	0	0.032	0.027	3.861	2.314	3.890	-0.014	-0.646	-0.916	0.000
70	G	218	CYS	0	-0.013	-0.033	3.709	2.830	3.345	0.002	-0.107	-0.410	0.000
96	G	245	VAL	0	-0.051	-0.041	4.438	-2.971	-2.864	-0.001	-0.049	-0.058	0.000
97	G	246	GLN	0	-0.029	-0.017	1.755	-25.806	-27.588	16.186	-7.073	-7.330	0.056
4	G	86	LEU	0	-0.012	-0.010	6.188	0.146	0.146	0.000	0.000	0.000	0.000
5	G	87	VAL	0	0.005	-0.002	9.940	0.744	0.744	0.000	0.000	0.000	0.000
6	G	88	ASN	0	-0.025	-0.004	12.555	-0.287	-0.287	0.000	0.000	0.000	0.000
7	G	89	VAL	0	0.005	0.000	15.617	0.276	0.276	0.000	0.000	0.000	0.000
8	G	90	THR	0	-0.030	-0.011	17.725	-0.283	-0.283	0.000	0.000	0.000	0.000
9	G	91	GLU	-1	-0.758	-0.866	15.893	-0.603	-0.603	0.000	0.000	0.000	0.000
10	G	92	ASN	0	-0.037	-0.023	18.865	-0.203	-0.203	0.000	0.000	0.000	0.000
11	G	93	PHE	0	0.012	0.017	14.385	0.064	0.064	0.000	0.000	0.000	0.000
12	G	94	ASN	0	0.072	0.004	20.046	0.050	0.050	0.000	0.000	0.000	0.000
13	G	95	MET	0	-0.002	0.034	20.338	-0.041	-0.041	0.000	0.000	0.000	0.000
14	G	96	TRP	0	0.000	0.005	21.298	-0.012	-0.012	0.000	0.000	0.000	0.000
15	G	97	LYS	1	0.934	0.974	23.138	0.473	0.473	0.000	0.000	0.000	0.000
16	G	98	ASN	0	-0.030	-0.017	16.320	0.205	0.205	0.000	0.000	0.000	0.000
17	G	99	ASP	-1	-0.851	-0.921	18.721	-0.375	-0.375	0.000	0.000	0.000	0.000
18	G	100	MET	0	0.005	0.008	13.426	-0.067	-0.067	0.000	0.000	0.000	0.000
19	G	101	VAL	0	-0.058	-0.022	17.160	-0.124	-0.124	0.000	0.000	0.000	0.000
20	G	102	GLU	-1	-0.855	-0.946	19.945	-0.725	-0.725	0.000	0.000	0.000	0.000
21	G	103	GLN	0	-0.035	-0.016	17.377	0.200	0.200	0.000	0.000	0.000	0.000
22	G	104	MET	0	-0.001	0.020	15.819	0.013	0.013	0.000	0.000	0.000	0.000
23	G	105	HIS	0	-0.034	-0.019	19.226	-0.044	-0.044	0.000	0.000	0.000	0.000
24	G	106	GLU	-1	-0.842	-0.936	22.879	-0.353	-0.353	0.000	0.000	0.000	0.000
25	G	107	ASP	-1	-0.784	-0.845	18.129	-0.590	-0.590	0.000	0.000	0.000	0.000
26	G	108	ILE	0	-0.046	-0.029	19.425	0.011	0.011	0.000	0.000	0.000	0.000
27	G	109	ILE	0	-0.019	-0.008	22.808	0.041	0.041	0.000	0.000	0.000	0.000
28	G	110	SER	0	-0.049	-0.027	23.577	0.075	0.075	0.000	0.000	0.000	0.000
29	G	111	LEU	0	0.000	-0.011	19.957	0.035	0.035	0.000	0.000	0.000	0.000
30	G	112	TRP	0	-0.003	0.002	24.504	0.046	0.046	0.000	0.000	0.000	0.000
31	G	113	ASP	-1	-0.888	-0.940	27.694	-0.302	-0.302	0.000	0.000	0.000	0.000
32	G	114	GLN	0	-0.058	-0.033	24.480	0.004	0.004	0.000	0.000	0.000	0.000
33	G	115	SER	0	-0.023	-0.001	27.536	0.042	0.042	0.000	0.000	0.000	0.000
34	G	116	LEU	0	0.009	0.019	29.598	0.029	0.029	0.000	0.000	0.000	0.000
35	G	117	LYS	1	0.877	0.946	32.036	0.263	0.263	0.000	0.000	0.000	0.000
36	G	118	PRO	0	-0.038	-0.011	34.958	-0.001	-0.001	0.000	0.000	0.000	0.000
37	G	119	CYS	0	-0.065	-0.025	38.129	0.003	0.003	0.000	0.000	0.000	0.000
38	G	120	VAL	0	0.023	0.004	41.546	0.026	0.026	0.000	0.000	0.000	0.000
39	G	121	LYS	1	0.927	0.977	34.875	0.211	0.211	0.000	0.000	0.000	0.000
40	G	122	LEU	0	0.008	0.003	40.536	0.026	0.026	0.000	0.000	0.000	0.000
41	G	123	THR	0	0.005	-0.007	37.767	-0.024	-0.024	0.000	0.000	0.000	0.000
42	G	124	PRO	0	0.014	0.003	40.656	0.023	0.023	0.000	0.000	0.000	0.000
43	G	125	LEU	0	0.016	0.007	42.181	0.003	0.003	0.000	0.000	0.000	0.000
44	G	126	CYS	0	-0.049	-0.018	44.624	0.012	0.012	0.000	0.000	0.000	0.000
45	G	127	VAL	0	0.021	0.010	45.239	-0.001	-0.001	0.000	0.000	0.000	0.000
46	G	128	GLY	0	0.029	0.010	47.380	0.012	0.012	0.000	0.000	0.000	0.000
47	G	129	ALA	0	-0.006	0.013	50.217	0.003	0.003	0.000	0.000	0.000	0.000
48	G	194	GLY	0	-0.003	-0.002	52.854	0.001	0.001	0.000	0.000	0.000	0.000
49	G	195	SER	0	-0.022	-0.018	53.251	-0.013	-0.013	0.000	0.000	0.000	0.000
50	G	197	ASN	0	0.041	0.033	48.216	-0.011	-0.011	0.000	0.000	0.000	0.000
51	G	198	THR	0	-0.028	-0.031	44.777	-0.018	-0.018	0.000	0.000	0.000	0.000
52	G	199	SER	0	-0.021	0.009	41.521	0.013	0.013	0.000	0.000	0.000	0.000
53	G	200	VAL	0	0.043	0.006	43.304	-0.023	-0.023	0.000	0.000	0.000	0.000
54	G	201	ILE	0	-0.009	0.000	38.974	0.016	0.016	0.000	0.000	0.000	0.000
55	G	202	THR	0	0.016	0.005	42.079	-0.026	-0.026	0.000	0.000	0.000	0.000
56	G	203	GLN	0	-0.044	-0.024	36.850	0.006	0.006	0.000	0.000	0.000	0.000
57	G	204	ALA	0	0.030	0.014	39.534	-0.011	-0.011	0.000	0.000	0.000	0.000
58	G	206	PRO	0	0.015	0.002	36.019	-0.009	-0.009	0.000	0.000	0.000	0.000
59	G	207	LYS	1	0.781	0.871	36.433	0.384	0.384	0.000	0.000	0.000	0.000
60	G	208	VAL	0	0.009	0.013	30.735	0.004	0.004	0.000	0.000	0.000	0.000
61	G	209	SER	0	-0.038	-0.056	29.583	0.023	0.023	0.000	0.000	0.000	0.000
62	G	210	PHE	0	-0.016	-0.013	23.454	0.008	0.008	0.000	0.000	0.000	0.000
63	G	211	GLU	-1	-0.847	-0.892	24.659	-0.961	-0.961	0.000	0.000	0.000	0.000
64	G	212	PRO	0	-0.059	-0.030	21.665	-0.028	-0.028	0.000	0.000	0.000	0.000
65	G	213	ILE	0	0.016	0.018	17.448	-0.156	-0.156	0.000	0.000	0.000	0.000
66	G	214	PRO	0	-0.058	-0.040	14.284	-0.031	-0.031	0.000	0.000	0.000	0.000
67	G	215	ILE	0	0.008	0.014	13.846	0.100	0.100	0.000	0.000	0.000	0.000
68	G	216	HIS	0	-0.057	-0.036	7.643	0.356	0.356	0.000	0.000	0.000	0.000
69	G	217	TYR	0	-0.029	-0.047	10.292	0.673	0.673	0.000	0.000	0.000	0.000
71	G	219	ALA	0	0.029	0.010	7.907	-0.076	-0.076	0.000	0.000	0.000	0.000
72	G	220	PRO	0	0.011	0.014	9.654	0.774	0.774	0.000	0.000	0.000	0.000
73	G	221	ALA	0	0.033	0.013	12.415	0.412	0.412	0.000	0.000	0.000	0.000
74	G	222	GLY	0	0.028	0.018	13.338	-0.446	-0.446	0.000	0.000	0.000	0.000
75	G	223	PHE	0	-0.050	-0.031	13.041	-0.460	-0.460	0.000	0.000	0.000	0.000
76	G	224	ALA	0	0.027	0.022	9.118	0.919	0.919	0.000	0.000	0.000	0.000
77	G	225	ILE	0	-0.004	0.000	7.943	-0.571	-0.571	0.000	0.000	0.000	0.000
78	G	226	LEU	0	0.000	0.006	8.509	-0.728	-0.728	0.000	0.000	0.000	0.000
79	G	227	LYS	1	0.911	0.944	8.620	7.698	7.698	0.000	0.000	0.000	0.000
80	G	228	CYS	0	-0.057	-0.016	11.058	0.076	0.076	0.000	0.000	0.000	0.000
81	G	229	ASN	0	-0.022	-0.033	10.641	-1.311	-1.311	0.000	0.000	0.000	0.000
82	G	230	ASN	0	0.001	-0.005	13.612	0.109	0.109	0.000	0.000	0.000	0.000
83	G	231	LYS	1	0.919	0.949	17.334	1.904	1.904	0.000	0.000	0.000	0.000
84	G	232	THR	0	-0.038	-0.018	18.177	0.090	0.090	0.000	0.000	0.000	0.000
85	G	233	PHE	0	0.020	0.029	18.306	0.126	0.126	0.000	0.000	0.000	0.000
86	G	234	ASN	0	-0.012	-0.025	20.545	-0.073	-0.073	0.000	0.000	0.000	0.000
87	G	235	GLY	0	0.049	0.014	20.259	0.152	0.152	0.000	0.000	0.000	0.000
88	G	236	THR	0	-0.069	-0.037	21.334	0.029	0.029	0.000	0.000	0.000	0.000
89	G	237	GLY	0	0.037	0.022	23.301	0.026	0.026	0.000	0.000	0.000	0.000
90	G	238	PRO	0	-0.006	-0.002	22.043	-0.075	-0.075	0.000	0.000	0.000	0.000
91	G	240	THR	0	0.027	0.004	18.709	-0.013	-0.013	0.000	0.000	0.000	0.000
92	G	241	ASN	0	0.030	0.024	14.226	-0.232	-0.232	0.000	0.000	0.000	0.000
93	G	242	VAL	0	0.043	0.024	12.760	-0.450	-0.450	0.000	0.000	0.000	0.000
94	G	243	SER	0	0.021	0.013	8.184	-0.071	-0.071	0.000	0.000	0.000	0.000
95	G	244	THR	0	0.012	0.020	6.179	-0.018	-0.018	0.000	0.000	0.000	0.000
98	G	248	THR	0	-0.012	0.002	5.371	-3.700	-3.700	0.000	0.000	0.000	0.000
99	G	249	HIS	0	-0.020	0.007	7.279	-2.334	-2.334	0.000	0.000	0.000	0.000
100	G	250	GLY	0	0.040	0.026	8.902	0.737	0.737	0.000	0.000	0.000	0.000
101	G	251	ILE	0	-0.018	-0.003	11.416	0.405	0.405	0.000	0.000	0.000	0.000
102	G	252	ARG	1	0.936	0.960	14.447	2.476	2.476	0.000	0.000	0.000	0.000
103	G	253	PRO	0	0.015	0.025	17.836	0.079	0.079	0.000	0.000	0.000	0.000
104	G	254	VAL	0	0.011	-0.008	20.366	0.142	0.142	0.000	0.000	0.000	0.000
105	G	255	VAL	0	0.010	0.014	23.721	-0.008	-0.008	0.000	0.000	0.000	0.000
106	G	256	SER	0	-0.047	-0.044	26.861	0.021	0.021	0.000	0.000	0.000	0.000
107	G	257	THR	0	0.044	0.021	28.830	-0.041	-0.041	0.000	0.000	0.000	0.000
108	G	258	GLN	0	0.020	0.052	31.426	-0.024	-0.024	0.000	0.000	0.000	0.000
109	G	259	LEU	0	-0.048	-0.030	29.555	-0.023	-0.023	0.000	0.000	0.000	0.000
110	G	260	LEU	0	0.016	0.029	23.717	0.020	0.020	0.000	0.000	0.000	0.000
111	G	261	LEU	0	0.016	-0.013	24.792	0.003	0.003	0.000	0.000	0.000	0.000
112	G	262	ASN	0	-0.008	-0.011	21.317	-0.049	-0.049	0.000	0.000	0.000	0.000
113	G	263	GLY	0	0.067	0.051	18.411	-0.152	-0.152	0.000	0.000	0.000	0.000
114	G	264	SER	0	-0.070	-0.069	15.226	-0.208	-0.208	0.000	0.000	0.000	0.000
115	G	265	LEU	0	-0.035	-0.007	17.441	0.235	0.235	0.000	0.000	0.000	0.000
116	G	266	ALA	0	-0.057	-0.024	18.547	-0.259	-0.259	0.000	0.000	0.000	0.000
117	G	267	GLU	-1	-0.911	-0.976	15.942	-3.636	-3.636	0.000	0.000	0.000	0.000
118	G	268	GLU	-1	-0.833	-0.892	20.069	-1.615	-1.615	0.000	0.000	0.000	0.000
119	G	269	GLU	-1	-0.890	-0.928	23.434	-1.118	-1.118	0.000	0.000	0.000	0.000
120	G	270	VAL	0	-0.048	-0.025	24.709	-0.107	-0.107	0.000	0.000	0.000	0.000
121	G	271	VAL	0	0.028	0.010	22.785	0.056	0.056	0.000	0.000	0.000	0.000
122	G	272	ILE	0	-0.011	-0.005	25.700	-0.001	-0.001	0.000	0.000	0.000	0.000
123	G	273	ARG	1	0.869	0.923	20.603	1.952	1.952	0.000	0.000	0.000	0.000
124	G	274	SER	0	0.019	-0.002	26.705	0.040	0.040	0.000	0.000	0.000	0.000
125	G	275	VAL	0	-0.013	-0.004	28.339	-0.023	-0.023	0.000	0.000	0.000	0.000
126	G	276	ASN	0	0.019	-0.002	29.690	0.021	0.021	0.000	0.000	0.000	0.000
127	G	277	PHE	0	0.077	0.041	29.077	0.016	0.016	0.000	0.000	0.000	0.000
128	G	278	THR	0	0.008	-0.006	34.397	0.019	0.019	0.000	0.000	0.000	0.000
129	G	279	ASP	-1	-0.897	-0.950	35.918	-0.466	-0.466	0.000	0.000	0.000	0.000
130	G	280	ASN	0	0.011	-0.003	36.526	-0.019	-0.019	0.000	0.000	0.000	0.000
131	G	281	ALA	0	-0.044	-0.011	37.786	-0.004	-0.004	0.000	0.000	0.000	0.000
132	G	282	LYS	1	0.840	0.933	32.329	0.531	0.531	0.000	0.000	0.000	0.000
133	G	283	THR	0	-0.001	0.001	29.567	0.019	0.019	0.000	0.000	0.000	0.000
134	G	284	ILE	0	-0.035	-0.007	30.207	-0.022	-0.022	0.000	0.000	0.000	0.000
135	G	285	ILE	0	-0.010	-0.003	24.031	0.000	0.000	0.000	0.000	0.000	0.000
136	G	286	VAL	0	-0.030	-0.014	26.960	-0.026	-0.026	0.000	0.000	0.000	0.000
137	G	287	GLN	0	-0.022	-0.009	18.394	0.069	0.069	0.000	0.000	0.000	0.000
138	G	288	LEU	0	0.032	-0.001	24.102	0.060	0.060	0.000	0.000	0.000	0.000
139	G	289	ASN	0	0.026	0.009	23.054	-0.072	-0.072	0.000	0.000	0.000	0.000
140	G	290	THR	0	-0.005	0.004	23.645	-0.069	-0.069	0.000	0.000	0.000	0.000
141	G	291	SER	0	-0.018	-0.011	23.590	0.018	0.018	0.000	0.000	0.000	0.000
142	G	292	VAL	0	-0.020	-0.010	25.946	0.078	0.078	0.000	0.000	0.000	0.000
143	G	293	GLU	-1	-0.910	-0.949	29.035	-1.105	-1.105	0.000	0.000	0.000	0.000
144	G	294	ILE	0	-0.026	-0.020	29.871	0.072	0.072	0.000	0.000	0.000	0.000
145	G	295	ASN	0	0.024	0.028	31.399	-0.061	-0.061	0.000	0.000	0.000	0.000
146	G	296	CYS	0	-0.040	-0.008	33.649	0.016	0.016	0.000	0.000	0.000	0.000
147	G	297	THR	0	0.045	0.010	35.390	-0.001	-0.001	0.000	0.000	0.000	0.000
148	G	298	GLY	0	0.027	-0.001	38.044	0.012	0.012	0.000	0.000	0.000	0.000
149	G	299	ALA	0	-0.041	-0.013	40.006	0.028	0.028	0.000	0.000	0.000	0.000
150	G	329	GLY	0	0.000	0.009	41.450	0.020	0.020	0.000	0.000	0.000	0.000
151	G	330	HIS	0	0.002	-0.007	40.640	-0.014	-0.014	0.000	0.000	0.000	0.000
152	G	332	ASN	0	0.019	0.018	36.985	0.039	0.039	0.000	0.000	0.000	0.000
153	G	333	ILE	0	0.027	0.011	33.572	-0.055	-0.055	0.000	0.000	0.000	0.000
154	G	334	SER	0	0.030	0.013	35.422	0.025	0.025	0.000	0.000	0.000	0.000
155	G	335	ARG	1	0.830	0.904	36.699	0.516	0.516	0.000	0.000	0.000	0.000
156	G	336	ALA	0	0.039	0.018	38.442	-0.015	-0.015	0.000	0.000	0.000	0.000
157	G	337	LYS	1	0.900	0.951	30.877	1.039	1.039	0.000	0.000	0.000	0.000
158	G	338	TRP	0	0.027	0.009	31.589	-0.055	-0.055	0.000	0.000	0.000	0.000
159	G	339	ASN	0	0.070	0.023	35.395	-0.010	-0.010	0.000	0.000	0.000	0.000
160	G	340	ASN	0	-0.033	-0.005	33.957	0.021	0.021	0.000	0.000	0.000	0.000
161	G	341	THR	0	0.022	0.012	30.374	-0.020	-0.020	0.000	0.000	0.000	0.000
162	G	342	LEU	0	-0.033	-0.007	32.778	-0.016	-0.016	0.000	0.000	0.000	0.000
163	G	343	LYS	1	0.960	0.986	35.703	0.737	0.737	0.000	0.000	0.000	0.000
164	G	344	GLN	0	-0.011	-0.021	28.930	0.014	0.014	0.000	0.000	0.000	0.000
165	G	345	ILE	0	0.005	0.003	30.840	-0.005	-0.005	0.000	0.000	0.000	0.000
166	G	346	ALA	0	0.030	0.007	32.867	0.015	0.015	0.000	0.000	0.000	0.000
167	G	347	SER	0	-0.011	-0.008	34.232	0.055	0.055	0.000	0.000	0.000	0.000
168	G	348	LYS	1	0.832	0.896	28.663	1.176	1.176	0.000	0.000	0.000	0.000
169	G	349	LEU	0	-0.051	-0.013	32.825	0.015	0.015	0.000	0.000	0.000	0.000
170	G	350	ARG	1	0.892	0.939	35.329	0.747	0.747	0.000	0.000	0.000	0.000
171	G	351	GLU	-1	-0.879	-0.913	31.488	-0.988	-0.988	0.000	0.000	0.000	0.000
172	G	352	GLN	0	-0.051	-0.019	32.141	0.020	0.020	0.000	0.000	0.000	0.000
173	G	353	PHE	0	-0.025	-0.010	34.734	0.028	0.028	0.000	0.000	0.000	0.000
174	G	354	GLY	0	0.030	0.000	38.237	0.035	0.035	0.000	0.000	0.000	0.000
175	G	355	ASN	0	-0.011	-0.007	39.985	-0.015	-0.015	0.000	0.000	0.000	0.000
176	G	356	ASN	0	0.026	0.008	41.681	-0.019	-0.019	0.000	0.000	0.000	0.000
177	G	357	LYS	1	0.826	0.942	42.215	0.511	0.511	0.000	0.000	0.000	0.000
178	G	358	THR	0	-0.014	-0.008	43.076	-0.021	-0.021	0.000	0.000	0.000	0.000
179	G	359	ILE	0	-0.018	-0.006	38.365	0.000	0.000	0.000	0.000	0.000	0.000
180	G	360	ILE	0	-0.016	-0.015	41.599	0.014	0.014	0.000	0.000	0.000	0.000
181	G	361	PHE	0	-0.027	0.004	35.844	-0.013	-0.013	0.000	0.000	0.000	0.000
182	G	362	LYS	1	0.947	0.970	40.827	0.498	0.498	0.000	0.000	0.000	0.000
183	G	363	GLN	0	0.071	0.029	40.791	-0.026	-0.026	0.000	0.000	0.000	0.000
184	G	364	SER	0	0.022	0.012	39.327	0.021	0.021	0.000	0.000	0.000	0.000
185	G	365	SER	0	0.009	-0.012	41.148	0.013	0.013	0.000	0.000	0.000	0.000
186	G	366	GLY	0	-0.003	0.015	42.820	0.028	0.028	0.000	0.000	0.000	0.000
187	G	367	GLY	0	0.008	0.010	41.817	-0.022	-0.022	0.000	0.000	0.000	0.000
188	G	368	ASP	-1	-0.876	-0.935	39.374	-0.395	-0.395	0.000	0.000	0.000	0.000
189	G	369	PRO	0	-0.032	-0.038	40.347	-0.027	-0.027	0.000	0.000	0.000	0.000
190	G	370	GLU	-1	-0.708	-0.825	35.590	-0.481	-0.481	0.000	0.000	0.000	0.000
191	G	371	ILE	0	0.006	0.027	34.921	-0.052	-0.052	0.000	0.000	0.000	0.000
192	G	372	VAL	0	-0.032	-0.011	37.309	-0.024	-0.024	0.000	0.000	0.000	0.000
193	G	373	THR	0	-0.064	-0.036	38.542	-0.013	-0.013	0.000	0.000	0.000	0.000
194	G	374	HIS	1	0.904	0.949	30.259	0.868	0.868	0.000	0.000	0.000	0.000
195	G	375	SER	0	0.030	0.000	34.325	0.016	0.016	0.000	0.000	0.000	0.000
196	G	376	PHE	0	-0.025	-0.028	30.245	-0.068	-0.068	0.000	0.000	0.000	0.000
197	G	377	ASN	0	-0.024	-0.012	30.062	0.040	0.040	0.000	0.000	0.000	0.000
198	G	378	CYS	0	-0.031	-0.013	30.175	-0.078	-0.078	0.000	0.000	0.000	0.000
199	G	379	GLY	0	0.056	0.019	31.434	0.050	0.050	0.000	0.000	0.000	0.000
200	G	380	GLY	0	0.069	0.040	32.268	0.041	0.041	0.000	0.000	0.000	0.000
201	G	381	GLU	-1	-0.865	-0.900	33.563	-0.421	-0.421	0.000	0.000	0.000	0.000
202	G	382	PHE	0	0.028	0.006	33.125	-0.058	-0.058	0.000	0.000	0.000	0.000
203	G	383	PHE	0	0.012	-0.001	34.872	0.040	0.040	0.000	0.000	0.000	0.000
204	G	384	TYR	0	-0.038	-0.060	36.151	-0.017	-0.017	0.000	0.000	0.000	0.000
205	G	385	CYS	0	-0.078	-0.027	37.024	0.005	0.005	0.000	0.000	0.000	0.000
206	G	386	ASN	0	0.029	0.022	38.429	-0.035	-0.035	0.000	0.000	0.000	0.000
207	G	387	SER	0	0.029	-0.017	37.202	0.014	0.014	0.000	0.000	0.000	0.000
208	G	388	THR	0	0.001	-0.014	39.174	-0.015	-0.015	0.000	0.000	0.000	0.000
209	G	389	GLN	0	-0.039	-0.034	41.777	0.001	0.001	0.000	0.000	0.000	0.000
210	G	390	LEU	0	-0.024	0.003	35.299	-0.004	-0.004	0.000	0.000	0.000	0.000
211	G	391	PHE	0	-0.014	-0.015	34.193	-0.032	-0.032	0.000	0.000	0.000	0.000
212	G	392	ASN	0	0.025	0.009	40.161	0.039	0.039	0.000	0.000	0.000	0.000
213	G	393	SER	0	0.011	0.015	41.154	-0.004	-0.004	0.000	0.000	0.000	0.000
214	G	394	THR	0	-0.037	-0.004	43.363	0.007	0.007	0.000	0.000	0.000	0.000
215	G	395	TRP	0	-0.004	-0.005	40.442	-0.025	-0.025	0.000	0.000	0.000	0.000
216	G	396	PHE	0	-0.027	-0.027	38.216	0.010	0.010	0.000	0.000	0.000	0.000
217	G	397	ASN	0	0.035	0.015	44.469	0.003	0.003	0.000	0.000	0.000	0.000
218	G	398	SER	0	0.008	-0.003	47.562	0.003	0.003	0.000	0.000	0.000	0.000
219	G	399	THR	0	0.002	0.003	46.272	0.001	0.001	0.000	0.000	0.000	0.000
220	G	400	TRP	0	0.054	0.023	48.263	0.013	0.013	0.000	0.000	0.000	0.000
221	G	401	SER	0	-0.037	-0.018	44.628	-0.003	-0.003	0.000	0.000	0.000	0.000
222	G	402	THR	0	-0.038	-0.013	46.204	0.013	0.013	0.000	0.000	0.000	0.000
223	G	403	GLU	-1	-0.785	-0.859	45.951	-0.565	-0.565	0.000	0.000	0.000	0.000
224	G	404	GLY	0	-0.017	-0.010	47.818	0.025	0.025	0.000	0.000	0.000	0.000
225	G	405	SER	0	-0.034	-0.016	48.157	-0.025	-0.025	0.000	0.000	0.000	0.000
226	G	406	ASN	0	-0.062	-0.032	50.512	0.010	0.010	0.000	0.000	0.000	0.000
227	G	407	ASN	0	0.032	-0.009	52.526	-0.019	-0.019	0.000	0.000	0.000	0.000
228	G	408	THR	0	-0.012	-0.009	51.591	0.001	0.001	0.000	0.000	0.000	0.000
229	G	409	GLU	-1	-0.830	-0.888	47.583	-0.458	-0.458	0.000	0.000	0.000	0.000
230	G	410	GLY	0	-0.062	-0.012	47.335	-0.023	-0.023	0.000	0.000	0.000	0.000
231	G	411	SER	0	-0.006	-0.047	44.599	0.009	0.009	0.000	0.000	0.000	0.000
232	G	412	ASP	-1	-0.874	-0.923	40.774	-0.690	-0.690	0.000	0.000	0.000	0.000
233	G	413	THR	0	-0.028	-0.020	38.865	-0.031	-0.031	0.000	0.000	0.000	0.000
234	G	414	ILE	0	-0.038	-0.003	38.924	0.030	0.030	0.000	0.000	0.000	0.000
235	G	415	THR	0	0.044	0.012	39.891	-0.026	-0.026	0.000	0.000	0.000	0.000
236	G	416	LEU	0	-0.016	-0.002	37.092	0.025	0.025	0.000	0.000	0.000	0.000
237	G	417	PRO	0	0.030	0.005	40.928	-0.005	-0.005	0.000	0.000	0.000	0.000
238	G	419	ARG	1	0.941	0.966	40.788	0.404	0.404	0.000	0.000	0.000	0.000
239	G	420	ILE	0	0.050	0.037	38.668	-0.024	-0.024	0.000	0.000	0.000	0.000
240	G	421	LYS	1	0.821	0.929	39.976	0.463	0.463	0.000	0.000	0.000	0.000
241	G	422	GLN	0	0.055	0.036	40.185	-0.029	-0.029	0.000	0.000	0.000	0.000
242	G	423	ILE	0	-0.017	-0.011	41.312	0.005	0.005	0.000	0.000	0.000	0.000
243	G	424	ILE	0	0.009	0.008	35.730	-0.012	-0.012	0.000	0.000	0.000	0.000
244	G	425	ASN	0	-0.038	-0.042	38.365	0.060	0.060	0.000	0.000	0.000	0.000
245	G	426	MET	0	-0.081	-0.036	34.259	-0.013	-0.013	0.000	0.000	0.000	0.000
246	G	427	TRP	0	0.041	0.010	25.683	-0.001	-0.001	0.000	0.000	0.000	0.000
247	G	428	GLN	0	-0.008	-0.001	29.602	-0.024	-0.024	0.000	0.000	0.000	0.000
248	G	429	LYS	1	0.965	0.976	30.887	0.274	0.274	0.000	0.000	0.000	0.000
249	G	430	VAL	0	0.027	0.018	33.922	-0.005	-0.005	0.000	0.000	0.000	0.000
250	G	431	GLY	0	0.041	0.002	37.643	0.033	0.033	0.000	0.000	0.000	0.000
251	G	432	LYS	1	0.865	0.955	39.220	0.271	0.271	0.000	0.000	0.000	0.000
252	G	433	ALA	0	0.033	0.015	37.792	0.021	0.021	0.000	0.000	0.000	0.000
253	G	434	MET	0	-0.013	0.002	39.805	-0.012	-0.012	0.000	0.000	0.000	0.000
254	G	435	TYR	0	0.010	-0.019	34.148	0.010	0.010	0.000	0.000	0.000	0.000
255	G	436	ALA	0	0.056	0.011	40.371	0.010	0.010	0.000	0.000	0.000	0.000
256	G	437	PRO	0	-0.008	-0.007	41.158	-0.025	-0.025	0.000	0.000	0.000	0.000
257	G	438	PRO	0	0.016	0.013	40.518	0.001	0.001	0.000	0.000	0.000	0.000
258	G	439	ILE	0	0.024	0.012	39.112	0.019	0.019	0.000	0.000	0.000	0.000
259	G	440	SER	0	-0.019	0.005	38.767	0.016	0.016	0.000	0.000	0.000	0.000
260	G	441	GLY	0	0.028	0.008	41.101	-0.007	-0.007	0.000	0.000	0.000	0.000
261	G	442	GLN	0	-0.039	-0.030	38.614	-0.035	-0.035	0.000	0.000	0.000	0.000
262	G	443	ILE	0	0.017	0.026	35.424	-0.023	-0.023	0.000	0.000	0.000	0.000
263	G	444	ARG	1	0.965	0.975	33.811	0.725	0.725	0.000	0.000	0.000	0.000
264	G	446	SER	0	0.034	0.014	29.300	0.043	0.043	0.000	0.000	0.000	0.000
265	G	447	SER	0	-0.072	-0.039	26.558	-0.069	-0.069	0.000	0.000	0.000	0.000
266	G	448	ASN	0	0.039	0.025	23.371	0.175	0.175	0.000	0.000	0.000	0.000
267	G	449	ILE	0	0.006	0.000	25.073	-0.083	-0.083	0.000	0.000	0.000	0.000
268	G	450	THR	0	-0.009	-0.011	20.841	-0.065	-0.065	0.000	0.000	0.000	0.000
269	G	451	GLY	0	0.057	0.015	24.157	-0.078	-0.078	0.000	0.000	0.000	0.000
270	G	452	LEU	0	-0.055	-0.012	25.901	0.077	0.077	0.000	0.000	0.000	0.000
271	G	453	LEU	0	-0.023	0.014	26.588	-0.032	-0.032	0.000	0.000	0.000	0.000
272	G	454	LEU	0	0.013	0.001	30.130	0.059	0.059	0.000	0.000	0.000	0.000
273	G	455	THR	0	0.016	0.010	33.048	-0.011	-0.011	0.000	0.000	0.000	0.000
274	G	456	ARG	1	0.848	0.911	35.907	0.555	0.555	0.000	0.000	0.000	0.000
275	G	457	ASP	-1	-0.781	-0.850	38.852	-0.468	-0.468	0.000	0.000	0.000	0.000
276	G	458	GLY	0	0.019	0.011	42.380	-0.010	-0.010	0.000	0.000	0.000	0.000
277	G	459	GLY	0	-0.018	0.002	44.056	0.003	0.003	0.000	0.000	0.000	0.000
278	G	460	ASN	0	-0.012	-0.012	46.575	-0.019	-0.019	0.000	0.000	0.000	0.000
279	G	461	SER	0	-0.013	-0.017	47.925	0.014	0.014	0.000	0.000	0.000	0.000
280	G	462	ASN	0	-0.017	-0.001	47.023	0.025	0.025	0.000	0.000	0.000	0.000
281	G	463	ASN	0	0.054	0.013	48.911	-0.001	-0.001	0.000	0.000	0.000	0.000
282	G	464	GLU	-1	-0.911	-0.963	47.294	-0.434	-0.434	0.000	0.000	0.000	0.000
283	G	465	SER	0	-0.077	-0.038	45.291	-0.014	-0.014	0.000	0.000	0.000	0.000
284	G	466	GLU	-1	-0.775	-0.865	40.766	-0.522	-0.522	0.000	0.000	0.000	0.000
285	G	467	ILE	0	-0.030	-0.008	42.168	-0.016	-0.016	0.000	0.000	0.000	0.000
286	G	468	PHE	0	0.026	0.005	36.214	-0.012	-0.012	0.000	0.000	0.000	0.000
287	G	469	ARG	1	0.790	0.851	37.817	0.506	0.506	0.000	0.000	0.000	0.000
288	G	470	PRO	0	-0.014	-0.008	35.148	-0.035	-0.035	0.000	0.000	0.000	0.000
289	G	471	GLY	0	0.044	0.026	33.986	0.049	0.049	0.000	0.000	0.000	0.000
290	G	472	GLY	0	0.022	-0.004	30.887	-0.041	-0.041	0.000	0.000	0.000	0.000
291	G	473	GLY	0	0.006	-0.008	30.822	0.055	0.055	0.000	0.000	0.000	0.000
292	G	474	ASP	-1	-0.819	-0.897	28.459	-0.699	-0.699	0.000	0.000	0.000	0.000
293	G	475	MET	0	-0.034	0.001	25.675	-0.078	-0.078	0.000	0.000	0.000	0.000
294	G	476	ARG	1	0.861	0.937	23.737	0.500	0.500	0.000	0.000	0.000	0.000
295	G	477	ASP	-1	-0.789	-0.905	23.222	-1.097	-1.097	0.000	0.000	0.000	0.000
296	G	478	ASN	0	-0.041	-0.035	23.535	-0.083	-0.083	0.000	0.000	0.000	0.000
297	G	479	TRP	0	0.025	0.023	19.627	-0.254	-0.254	0.000	0.000	0.000	0.000
298	G	480	ARG	1	0.894	0.936	18.748	0.790	0.790	0.000	0.000	0.000	0.000
299	G	481	SER	0	-0.088	-0.058	19.892	-0.168	-0.168	0.000	0.000	0.000	0.000
300	G	482	GLU	-1	-0.727	-0.836	15.728	-3.476	-3.476	0.000	0.000	0.000	0.000
301	G	483	LEU	0	-0.004	-0.020	13.965	-0.506	-0.506	0.000	0.000	0.000	0.000
302	G	484	TYR	0	-0.040	-0.023	16.147	-0.047	-0.047	0.000	0.000	0.000	0.000
303	G	485	LYS	1	0.892	0.967	11.744	5.227	5.227	0.000	0.000	0.000	0.000
304	G	486	TYR	0	-0.021	-0.028	8.659	-0.993	-0.993	0.000	0.000	0.000	0.000
305	G	487	LYS	1	0.802	0.883	12.866	1.414	1.414	0.000	0.000	0.000	0.000
306	G	488	VAL	0	0.048	0.031	12.721	-0.286	-0.286	0.000	0.000	0.000	0.000
307	G	489	VAL	0	-0.043	-0.024	12.770	-0.041	-0.041	0.000	0.000	0.000	0.000
308	G	490	LYS	1	0.893	0.956	14.149	-1.256	-1.256	0.000	0.000	0.000	0.000
309	G	491	ILE	0	-0.032	-0.023	10.775	-0.193	-0.193	0.000	0.000	0.000	0.000
310	G	492	GLU	-2	-1.845	-1.912	14.312	4.763	4.763	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:83:GLU)