FMO DATABASE

FMODB ID: 658QZ

Calculation Name: 2B4C-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 | xylitol | sulfate ion

Ligand 3-letter code: NAG | FUC | XYL | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2B4C

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	332
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4997711.307497
FMO2-HF: Nuclear repulsion	4861616.207152
FMO2-HF: Total energy	-136095.100344
FMO2-MP2: Total energy	-136480.546136

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:84:VAL)

Summations of interaction energy for fragment #1(G:84:VAL)

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.
-39.265	-37.009	0.258	-0.893	-1.621	-0.003

Interaction energy analysis for fragmet #1(G:84:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.838 / q_NPA : 0.900

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	86	LEU	0	0.016	-0.005	2.626	-0.122	2.134	0.258	-0.893	-1.621	-0.003
4	G	87	GLU	-1	-0.874	-0.926	5.762	-31.935	-31.935	0.000	0.000	0.000	0.000
5	G	88	ASN	0	-0.047	-0.020	9.519	1.519	1.519	0.000	0.000	0.000	0.000
6	G	89	VAL	0	0.007	0.001	12.124	1.588	1.588	0.000	0.000	0.000	0.000
7	G	90	THR	0	-0.016	-0.005	14.396	-0.201	-0.201	0.000	0.000	0.000	0.000
8	G	91	GLU	-1	-0.787	-0.900	13.001	-20.058	-20.058	0.000	0.000	0.000	0.000
9	G	92	HIS	0	-0.086	-0.031	16.267	1.537	1.537	0.000	0.000	0.000	0.000
10	G	93	PHE	0	0.040	0.006	15.427	-0.153	-0.153	0.000	0.000	0.000	0.000
11	G	94	ASN	0	-0.035	-0.033	20.501	0.997	0.997	0.000	0.000	0.000	0.000
12	G	95	MET	0	0.044	0.052	23.300	-0.376	-0.376	0.000	0.000	0.000	0.000
13	G	96	TRP	0	0.009	-0.004	25.392	0.267	0.267	0.000	0.000	0.000	0.000
14	G	97	LYS	1	0.919	0.957	27.510	10.555	10.555	0.000	0.000	0.000	0.000
15	G	98	ASN	0	-0.001	0.002	21.799	-0.516	-0.516	0.000	0.000	0.000	0.000
16	G	99	ASP	-1	-0.824	-0.910	24.237	-11.726	-11.726	0.000	0.000	0.000	0.000
17	G	100	MET	0	-0.002	0.012	18.444	0.282	0.282	0.000	0.000	0.000	0.000
18	G	101	VAL	0	-0.059	-0.030	23.905	0.178	0.178	0.000	0.000	0.000	0.000
19	G	102	GLU	-1	-0.862	-0.946	26.911	-10.233	-10.233	0.000	0.000	0.000	0.000
20	G	103	GLN	0	0.042	0.032	24.251	-0.161	-0.161	0.000	0.000	0.000	0.000
21	G	104	MET	0	-0.002	-0.001	25.996	0.100	0.100	0.000	0.000	0.000	0.000
22	G	105	GLN	0	0.012	0.009	27.883	0.104	0.104	0.000	0.000	0.000	0.000
23	G	106	GLU	-1	-0.910	-0.952	31.109	-8.959	-8.959	0.000	0.000	0.000	0.000
24	G	107	ASP	-1	-0.888	-0.943	28.358	-10.589	-10.589	0.000	0.000	0.000	0.000
25	G	108	ILE	0	-0.053	-0.026	29.597	0.249	0.249	0.000	0.000	0.000	0.000
26	G	109	ILE	0	-0.018	-0.012	32.896	0.326	0.326	0.000	0.000	0.000	0.000
27	G	110	SER	0	-0.022	-0.001	33.554	0.353	0.353	0.000	0.000	0.000	0.000
28	G	111	LEU	0	0.015	0.003	30.934	0.188	0.188	0.000	0.000	0.000	0.000
29	G	112	TRP	0	-0.021	0.005	35.395	0.372	0.372	0.000	0.000	0.000	0.000
30	G	113	ASP	-1	-0.841	-0.913	38.522	-7.437	-7.437	0.000	0.000	0.000	0.000
31	G	114	GLN	0	-0.091	-0.045	35.832	0.218	0.218	0.000	0.000	0.000	0.000
32	G	115	SER	0	-0.041	-0.029	38.004	0.031	0.031	0.000	0.000	0.000	0.000
33	G	116	LEU	0	-0.067	-0.038	40.800	0.199	0.199	0.000	0.000	0.000	0.000
34	G	117	LYS	1	0.969	1.000	43.376	6.987	6.987	0.000	0.000	0.000	0.000
35	G	118	PRO	0	-0.019	-0.008	45.649	0.112	0.112	0.000	0.000	0.000	0.000
36	G	119	CYS	0	-0.076	-0.037	48.776	-0.067	-0.067	0.000	0.000	0.000	0.000
37	G	120	VAL	0	-0.014	-0.015	52.159	0.102	0.102	0.000	0.000	0.000	0.000
38	G	121	LYS	1	0.876	0.944	43.811	7.083	7.083	0.000	0.000	0.000	0.000
39	G	122	LEU	0	-0.013	-0.009	50.794	0.121	0.121	0.000	0.000	0.000	0.000
40	G	123	THR	0	0.041	0.018	47.636	-0.123	-0.123	0.000	0.000	0.000	0.000
41	G	124	PRO	0	0.011	0.007	49.118	0.126	0.126	0.000	0.000	0.000	0.000
42	G	125	LEU	0	0.012	0.007	50.557	-0.138	-0.138	0.000	0.000	0.000	0.000
43	G	126	CYS	0	-0.084	-0.030	49.910	0.134	0.134	0.000	0.000	0.000	0.000
44	G	127	VAL	0	0.011	0.003	50.853	-0.122	-0.122	0.000	0.000	0.000	0.000
45	G	128	GLY	0	0.007	-0.001	52.853	0.096	0.096	0.000	0.000	0.000	0.000
46	G	129	ALA	0	-0.027	-0.010	52.924	0.107	0.107	0.000	0.000	0.000	0.000
47	G	130	GLY	0	0.004	0.002	53.923	-0.015	-0.015	0.000	0.000	0.000	0.000
48	G	195	SER	0	-0.023	-0.027	56.113	-0.080	-0.080	0.000	0.000	0.000	0.000
49	G	197	ASP	-1	-0.813	-0.879	55.864	-5.370	-5.370	0.000	0.000	0.000	0.000
50	G	198	THR	0	-0.105	-0.062	54.677	-0.132	-0.132	0.000	0.000	0.000	0.000
51	G	199	SER	0	0.024	0.017	52.223	0.124	0.124	0.000	0.000	0.000	0.000
52	G	200	VAL	0	0.020	-0.003	53.514	-0.080	-0.080	0.000	0.000	0.000	0.000
53	G	201	ILE	0	-0.009	0.001	50.517	0.029	0.029	0.000	0.000	0.000	0.000
54	G	202	THR	0	-0.002	0.003	52.636	-0.038	-0.038	0.000	0.000	0.000	0.000
55	G	203	GLN	0	-0.009	-0.008	47.803	-0.144	-0.144	0.000	0.000	0.000	0.000
56	G	204	ALA	0	0.024	0.009	51.284	0.065	0.065	0.000	0.000	0.000	0.000
57	G	206	PRO	0	0.019	0.003	46.765	0.102	0.102	0.000	0.000	0.000	0.000
58	G	207	LYS	1	0.798	0.897	47.248	6.239	6.239	0.000	0.000	0.000	0.000
59	G	208	ILE	0	-0.001	0.004	42.324	0.073	0.073	0.000	0.000	0.000	0.000
60	G	209	SER	0	-0.051	-0.028	40.654	0.085	0.085	0.000	0.000	0.000	0.000
61	G	210	PHE	0	0.042	0.024	34.742	-0.051	-0.051	0.000	0.000	0.000	0.000
62	G	211	GLU	-1	-0.884	-0.946	35.567	-8.220	-8.220	0.000	0.000	0.000	0.000
63	G	212	PRO	0	-0.025	-0.011	33.036	-0.207	-0.207	0.000	0.000	0.000	0.000
64	G	213	ILE	0	0.007	-0.008	29.329	-0.205	-0.205	0.000	0.000	0.000	0.000
65	G	214	PRO	0	-0.055	-0.040	25.601	-0.087	-0.087	0.000	0.000	0.000	0.000
66	G	215	ILE	0	0.029	0.026	25.133	-0.117	-0.117	0.000	0.000	0.000	0.000
67	G	216	HIS	0	-0.061	-0.037	20.152	0.151	0.151	0.000	0.000	0.000	0.000
68	G	217	TYR	0	0.048	0.015	19.231	-0.268	-0.268	0.000	0.000	0.000	0.000
69	G	218	CYS	0	-0.042	-0.016	12.853	0.594	0.594	0.000	0.000	0.000	0.000
70	G	219	ALA	0	0.024	0.017	14.084	0.583	0.583	0.000	0.000	0.000	0.000
71	G	220	PRO	0	0.007	0.008	16.103	-0.266	-0.266	0.000	0.000	0.000	0.000
72	G	221	ALA	0	0.016	0.003	15.440	-1.182	-1.182	0.000	0.000	0.000	0.000
73	G	222	GLY	0	0.004	0.002	14.393	0.943	0.943	0.000	0.000	0.000	0.000
74	G	223	PHE	0	-0.039	-0.021	14.602	0.270	0.270	0.000	0.000	0.000	0.000
75	G	224	ALA	0	0.011	0.009	10.500	-1.372	-1.372	0.000	0.000	0.000	0.000
76	G	225	ILE	0	-0.031	-0.019	12.454	1.628	1.628	0.000	0.000	0.000	0.000
77	G	226	LEU	0	0.030	0.026	10.660	-1.343	-1.343	0.000	0.000	0.000	0.000
78	G	227	LYS	1	0.881	0.926	12.076	20.593	20.593	0.000	0.000	0.000	0.000
79	G	228	CYS	0	-0.077	0.000	12.782	-0.485	-0.485	0.000	0.000	0.000	0.000
80	G	229	ASN	0	-0.016	-0.038	12.521	-0.006	-0.006	0.000	0.000	0.000	0.000
81	G	230	ASP	-1	-0.832	-0.919	14.767	-15.959	-15.959	0.000	0.000	0.000	0.000
82	G	231	LYS	1	0.850	0.912	17.537	14.660	14.660	0.000	0.000	0.000	0.000
83	G	232	THR	0	-0.005	-0.009	20.163	0.606	0.606	0.000	0.000	0.000	0.000
84	G	233	PHE	0	0.030	0.031	20.131	0.167	0.167	0.000	0.000	0.000	0.000
85	G	234	ASN	0	0.001	-0.018	22.234	-0.021	-0.021	0.000	0.000	0.000	0.000
86	G	235	GLY	0	0.023	0.010	23.496	0.456	0.456	0.000	0.000	0.000	0.000
87	G	236	LYS	1	0.741	0.855	24.067	10.137	10.137	0.000	0.000	0.000	0.000
88	G	237	GLY	0	0.027	0.023	23.511	0.485	0.485	0.000	0.000	0.000	0.000
89	G	238	PRO	0	0.011	-0.003	19.729	-0.376	-0.376	0.000	0.000	0.000	0.000
90	G	240	LYS	1	0.910	0.958	15.923	13.636	13.636	0.000	0.000	0.000	0.000
91	G	241	ASN	0	0.008	0.000	11.077	-2.428	-2.428	0.000	0.000	0.000	0.000
92	G	242	VAL	0	0.031	0.008	10.862	1.325	1.325	0.000	0.000	0.000	0.000
93	G	243	SER	0	-0.020	0.000	8.042	-2.366	-2.366	0.000	0.000	0.000	0.000
94	G	244	THR	0	0.031	0.008	7.079	1.773	1.773	0.000	0.000	0.000	0.000
95	G	245	VAL	0	-0.049	-0.018	8.170	-1.800	-1.800	0.000	0.000	0.000	0.000
96	G	246	GLN	0	0.055	0.015	9.729	-0.905	-0.905	0.000	0.000	0.000	0.000
97	G	248	THR	0	0.002	-0.001	15.869	-0.513	-0.513	0.000	0.000	0.000	0.000
98	G	249	HIS	0	0.004	0.003	15.077	0.199	0.199	0.000	0.000	0.000	0.000
99	G	250	GLY	0	0.045	0.015	19.615	0.254	0.254	0.000	0.000	0.000	0.000
100	G	251	ILE	0	0.006	0.016	22.609	0.370	0.370	0.000	0.000	0.000	0.000
101	G	252	ARG	1	0.943	0.977	25.507	10.468	10.468	0.000	0.000	0.000	0.000
102	G	253	PRO	0	0.016	0.029	29.216	0.092	0.092	0.000	0.000	0.000	0.000
103	G	254	VAL	0	-0.030	-0.023	31.385	0.369	0.369	0.000	0.000	0.000	0.000
104	G	255	VAL	0	0.029	0.018	33.984	-0.101	-0.101	0.000	0.000	0.000	0.000
105	G	256	SER	0	-0.041	-0.040	36.517	0.193	0.193	0.000	0.000	0.000	0.000
106	G	257	THR	0	0.045	0.031	37.463	-0.197	-0.197	0.000	0.000	0.000	0.000
107	G	258	GLN	0	0.019	0.050	39.849	0.056	0.056	0.000	0.000	0.000	0.000
108	G	259	LEU	0	-0.046	-0.034	37.425	-0.087	-0.087	0.000	0.000	0.000	0.000
109	G	260	LEU	0	0.008	0.014	31.292	0.041	0.041	0.000	0.000	0.000	0.000
110	G	261	LEU	0	-0.020	-0.022	33.946	0.018	0.018	0.000	0.000	0.000	0.000
111	G	262	ASN	0	-0.024	-0.023	31.492	-0.055	-0.055	0.000	0.000	0.000	0.000
112	G	263	GLY	0	0.064	0.038	28.125	-0.141	-0.141	0.000	0.000	0.000	0.000
113	G	264	SER	0	-0.044	-0.042	23.369	-0.201	-0.201	0.000	0.000	0.000	0.000
114	G	265	LEU	0	-0.021	0.004	25.532	0.341	0.341	0.000	0.000	0.000	0.000
115	G	266	ALA	0	-0.019	-0.008	24.038	-0.532	-0.532	0.000	0.000	0.000	0.000
116	G	267	GLU	-1	-0.928	-0.981	21.125	-12.704	-12.704	0.000	0.000	0.000	0.000
117	G	268	GLU	-1	-0.873	-0.915	22.079	-12.738	-12.738	0.000	0.000	0.000	0.000
118	G	269	GLU	-1	-0.832	-0.921	25.269	-9.170	-9.170	0.000	0.000	0.000	0.000
119	G	270	VAL	0	-0.058	-0.019	27.689	-0.188	-0.188	0.000	0.000	0.000	0.000
120	G	271	VAL	0	-0.022	-0.009	25.513	-0.032	-0.032	0.000	0.000	0.000	0.000
121	G	272	ILE	0	0.007	0.012	28.756	0.032	0.032	0.000	0.000	0.000	0.000
122	G	273	ARG	1	0.884	0.933	24.370	11.414	11.414	0.000	0.000	0.000	0.000
123	G	274	SER	0	0.076	0.028	30.427	0.164	0.164	0.000	0.000	0.000	0.000
124	G	275	ASP	-1	-0.805	-0.870	31.039	-9.959	-9.959	0.000	0.000	0.000	0.000
125	G	276	ASN	0	-0.023	-0.028	32.086	0.094	0.094	0.000	0.000	0.000	0.000
126	G	277	PHE	0	0.118	0.058	31.936	0.124	0.124	0.000	0.000	0.000	0.000
127	G	278	THR	0	0.004	0.023	36.753	0.238	0.238	0.000	0.000	0.000	0.000
128	G	279	ASN	0	-0.017	-0.024	39.012	0.146	0.146	0.000	0.000	0.000	0.000
129	G	280	ASN	0	0.010	0.001	39.647	-0.144	-0.144	0.000	0.000	0.000	0.000
130	G	281	ALA	0	0.006	0.013	41.588	0.043	0.043	0.000	0.000	0.000	0.000
131	G	282	LYS	1	0.800	0.903	34.844	8.693	8.693	0.000	0.000	0.000	0.000
132	G	283	THR	0	-0.023	-0.021	35.288	0.098	0.098	0.000	0.000	0.000	0.000
133	G	284	ILE	0	-0.043	-0.018	34.425	-0.273	-0.273	0.000	0.000	0.000	0.000
134	G	285	ILE	0	0.002	0.001	29.386	0.130	0.130	0.000	0.000	0.000	0.000
135	G	286	VAL	0	-0.013	-0.009	31.654	-0.153	-0.153	0.000	0.000	0.000	0.000
136	G	287	GLN	0	0.003	-0.007	24.357	-0.191	-0.191	0.000	0.000	0.000	0.000
137	G	288	LEU	0	-0.026	-0.026	29.627	0.092	0.092	0.000	0.000	0.000	0.000
138	G	289	LYS	1	0.862	0.921	28.117	9.137	9.137	0.000	0.000	0.000	0.000
139	G	290	GLU	-1	-0.866	-0.914	29.517	-8.451	-8.451	0.000	0.000	0.000	0.000
140	G	291	SER	0	0.000	0.004	32.111	-0.013	-0.013	0.000	0.000	0.000	0.000
141	G	292	VAL	0	-0.043	-0.020	33.629	0.224	0.224	0.000	0.000	0.000	0.000
142	G	293	GLU	-1	-0.901	-0.946	37.270	-7.783	-7.783	0.000	0.000	0.000	0.000
143	G	294	ILE	0	-0.049	-0.030	38.605	0.250	0.250	0.000	0.000	0.000	0.000
144	G	295	ASN	0	-0.002	-0.002	40.858	-0.161	-0.161	0.000	0.000	0.000	0.000
145	G	296	CYS	0	-0.019	0.000	43.523	0.059	0.059	0.000	0.000	0.000	0.000
146	G	297	THR	0	-0.037	-0.029	45.552	-0.001	-0.001	0.000	0.000	0.000	0.000
147	G	298	ARG	1	0.895	0.934	48.472	6.068	6.068	0.000	0.000	0.000	0.000
148	G	299	PRO	0	0.046	0.020	51.658	-0.055	-0.055	0.000	0.000	0.000	0.000
149	G	300	ASN	0	0.025	-0.012	54.021	-0.034	-0.034	0.000	0.000	0.000	0.000
150	G	301	GLN	0	0.040	0.020	55.668	0.019	0.019	0.000	0.000	0.000	0.000
151	G	302	ASN	0	-0.038	-0.018	57.717	-0.008	-0.008	0.000	0.000	0.000	0.000
152	G	303	THR	0	0.015	0.024	60.060	0.050	0.050	0.000	0.000	0.000	0.000
153	G	304	ARG	1	0.947	0.968	62.793	4.742	4.742	0.000	0.000	0.000	0.000
154	G	305	LYS	1	0.971	0.985	59.604	5.171	5.171	0.000	0.000	0.000	0.000
155	G	306	SER	0	-0.015	-0.006	65.415	0.015	0.015	0.000	0.000	0.000	0.000
156	G	307	ILE	0	0.019	0.021	67.446	-0.002	-0.002	0.000	0.000	0.000	0.000
157	G	308	HIS	0	0.027	0.015	70.924	-0.010	-0.010	0.000	0.000	0.000	0.000
158	G	309	ILE	0	0.036	0.005	72.998	-0.003	-0.003	0.000	0.000	0.000	0.000
159	G	312	GLY	0	0.038	0.015	76.701	0.036	0.036	0.000	0.000	0.000	0.000
160	G	313	PRO	0	-0.005	-0.010	80.408	-0.026	-0.026	0.000	0.000	0.000	0.000
161	G	314	GLY	0	0.038	0.028	82.751	0.026	0.026	0.000	0.000	0.000	0.000
162	G	315	ARG	1	0.903	0.952	79.871	3.872	3.872	0.000	0.000	0.000	0.000
163	G	316	ALA	0	0.033	0.029	74.481	-0.010	-0.010	0.000	0.000	0.000	0.000
164	G	317	PHE	0	-0.005	-0.006	74.635	0.031	0.031	0.000	0.000	0.000	0.000
165	G	318	TYR	0	-0.044	-0.036	69.471	-0.067	-0.067	0.000	0.000	0.000	0.000
166	G	319	THR	0	0.031	0.012	69.303	-0.049	-0.049	0.000	0.000	0.000	0.000
167	G	320	THR	0	0.021	0.021	70.049	-0.027	-0.027	0.000	0.000	0.000	0.000
168	G	321	GLY	0	-0.055	-0.023	67.345	0.012	0.012	0.000	0.000	0.000	0.000
169	G	322	GLU	-1	-0.929	-0.966	67.251	-4.465	-4.465	0.000	0.000	0.000	0.000
170	G	322	ILE	0	-0.070	-0.040	65.729	-0.066	-0.066	0.000	0.000	0.000	0.000
171	G	323	ILE	0	0.017	0.009	66.063	-0.077	-0.077	0.000	0.000	0.000	0.000
172	G	324	GLY	0	0.085	0.044	63.741	0.038	0.038	0.000	0.000	0.000	0.000
173	G	325	ASP	-1	-0.904	-0.936	58.168	-5.379	-5.379	0.000	0.000	0.000	0.000
174	G	326	ILE	0	0.004	-0.007	58.607	-0.086	-0.086	0.000	0.000	0.000	0.000
175	G	327	ARG	1	0.901	0.954	54.681	5.478	5.478	0.000	0.000	0.000	0.000
176	G	328	GLN	0	0.013	0.023	53.928	-0.060	-0.060	0.000	0.000	0.000	0.000
177	G	329	ALA	0	-0.039	-0.032	49.884	-0.024	-0.024	0.000	0.000	0.000	0.000
178	G	330	HIS	0	-0.029	-0.006	50.478	0.044	0.044	0.000	0.000	0.000	0.000
179	G	332	ASN	0	0.033	0.028	46.197	0.156	0.156	0.000	0.000	0.000	0.000
180	G	333	ILE	0	0.042	0.029	42.154	-0.162	-0.162	0.000	0.000	0.000	0.000
181	G	334	SER	0	0.037	0.010	41.831	0.193	0.193	0.000	0.000	0.000	0.000
182	G	335	ARG	1	0.914	0.971	43.322	6.183	6.183	0.000	0.000	0.000	0.000
183	G	336	ALA	0	0.042	0.017	44.379	-0.028	-0.028	0.000	0.000	0.000	0.000
184	G	337	LYS	1	0.935	0.958	36.179	8.120	8.120	0.000	0.000	0.000	0.000
185	G	338	TRP	0	0.003	0.021	38.766	-0.209	-0.209	0.000	0.000	0.000	0.000
186	G	339	ASN	0	0.007	0.003	41.345	0.029	0.029	0.000	0.000	0.000	0.000
187	G	340	ASP	-1	-0.881	-0.943	39.376	-7.326	-7.326	0.000	0.000	0.000	0.000
188	G	341	THR	0	-0.027	-0.035	35.704	-0.123	-0.123	0.000	0.000	0.000	0.000
189	G	342	LEU	0	-0.017	-0.005	37.622	-0.139	-0.139	0.000	0.000	0.000	0.000
190	G	343	LYS	1	0.951	0.981	40.047	7.152	7.152	0.000	0.000	0.000	0.000
191	G	344	GLN	0	-0.008	-0.010	34.656	-0.308	-0.308	0.000	0.000	0.000	0.000
192	G	345	ILE	0	0.002	0.008	35.675	-0.184	-0.184	0.000	0.000	0.000	0.000
193	G	346	VAL	0	-0.001	0.006	36.992	-0.045	-0.045	0.000	0.000	0.000	0.000
194	G	347	ILE	0	-0.030	-0.013	35.790	0.034	0.034	0.000	0.000	0.000	0.000
195	G	348	LYS	1	0.847	0.905	30.482	9.433	9.433	0.000	0.000	0.000	0.000
196	G	349	LEU	0	-0.028	-0.011	34.929	-0.116	-0.116	0.000	0.000	0.000	0.000
197	G	350	ARG	1	0.844	0.919	37.466	7.317	7.317	0.000	0.000	0.000	0.000
198	G	351	GLU	-1	-0.823	-0.901	32.560	-9.146	-9.146	0.000	0.000	0.000	0.000
199	G	352	GLN	0	-0.090	-0.035	34.167	-0.061	-0.061	0.000	0.000	0.000	0.000
200	G	353	PHE	0	-0.059	-0.034	36.596	0.092	0.092	0.000	0.000	0.000	0.000
201	G	354	GLU	-1	-0.751	-0.861	40.460	-7.046	-7.046	0.000	0.000	0.000	0.000
202	G	355	ASN	0	-0.078	-0.055	42.203	-0.044	-0.044	0.000	0.000	0.000	0.000
203	G	357	LYS	1	0.845	0.926	44.125	6.927	6.927	0.000	0.000	0.000	0.000
204	G	358	THR	0	-0.034	-0.012	45.886	-0.003	-0.003	0.000	0.000	0.000	0.000
205	G	359	ILE	0	0.012	0.016	41.819	0.008	0.008	0.000	0.000	0.000	0.000
206	G	360	VAL	0	-0.009	-0.008	45.144	0.083	0.083	0.000	0.000	0.000	0.000
207	G	361	PHE	0	-0.017	-0.003	40.517	-0.125	-0.125	0.000	0.000	0.000	0.000
208	G	362	ASN	0	0.019	-0.003	46.286	0.184	0.184	0.000	0.000	0.000	0.000
209	G	363	HIS	0	0.046	0.018	47.101	-0.127	-0.127	0.000	0.000	0.000	0.000
210	G	364	SER	0	0.010	0.015	46.477	0.022	0.022	0.000	0.000	0.000	0.000
211	G	365	SER	0	0.029	0.004	47.965	0.090	0.090	0.000	0.000	0.000	0.000
212	G	366	GLY	0	0.001	0.009	49.696	0.151	0.151	0.000	0.000	0.000	0.000
213	G	367	GLY	0	0.012	0.013	49.196	-0.142	-0.142	0.000	0.000	0.000	0.000
214	G	368	ASP	-1	-0.843	-0.912	48.075	-6.266	-6.266	0.000	0.000	0.000	0.000
215	G	369	PRO	0	-0.022	-0.034	48.658	-0.079	-0.079	0.000	0.000	0.000	0.000
216	G	370	GLU	-1	-0.720	-0.833	44.697	-6.561	-6.561	0.000	0.000	0.000	0.000
217	G	371	ILE	0	0.065	0.057	43.724	-0.175	-0.175	0.000	0.000	0.000	0.000
218	G	372	VAL	0	-0.024	0.001	45.391	-0.043	-0.043	0.000	0.000	0.000	0.000
219	G	373	MET	0	-0.059	-0.030	47.400	0.061	0.061	0.000	0.000	0.000	0.000
220	G	374	HIS	1	0.907	0.961	39.600	7.453	7.453	0.000	0.000	0.000	0.000
221	G	375	SER	0	-0.048	-0.028	43.367	0.062	0.062	0.000	0.000	0.000	0.000
222	G	376	PHE	0	0.023	-0.016	40.248	-0.203	-0.203	0.000	0.000	0.000	0.000
223	G	377	ASN	0	0.037	0.026	39.846	0.149	0.149	0.000	0.000	0.000	0.000
224	G	378	CYS	0	-0.040	-0.011	40.713	-0.228	-0.228	0.000	0.000	0.000	0.000
225	G	379	GLY	0	0.027	0.001	42.284	0.184	0.184	0.000	0.000	0.000	0.000
226	G	380	GLY	0	0.058	0.041	44.221	0.087	0.087	0.000	0.000	0.000	0.000
227	G	381	GLU	-1	-0.885	-0.937	45.730	-6.180	-6.180	0.000	0.000	0.000	0.000
228	G	382	PHE	0	0.055	0.021	44.173	-0.156	-0.156	0.000	0.000	0.000	0.000
229	G	383	PHE	0	-0.014	-0.024	45.170	0.223	0.223	0.000	0.000	0.000	0.000
230	G	384	TYR	0	-0.034	-0.060	45.908	-0.114	-0.114	0.000	0.000	0.000	0.000
231	G	385	CYS	0	-0.067	-0.024	46.133	0.009	0.009	0.000	0.000	0.000	0.000
232	G	386	ASN	0	0.042	0.004	47.261	-0.177	-0.177	0.000	0.000	0.000	0.000
233	G	387	SER	0	0.013	-0.021	45.252	0.100	0.100	0.000	0.000	0.000	0.000
234	G	388	ALA	0	0.027	0.003	47.225	-0.055	-0.055	0.000	0.000	0.000	0.000
235	G	389	GLN	0	-0.001	-0.012	49.118	-0.049	-0.049	0.000	0.000	0.000	0.000
236	G	390	LEU	0	-0.046	-0.004	43.252	-0.003	-0.003	0.000	0.000	0.000	0.000
237	G	391	PHE	0	0.010	-0.006	40.695	-0.123	-0.123	0.000	0.000	0.000	0.000
238	G	392	ASN	0	0.014	0.015	46.247	0.077	0.077	0.000	0.000	0.000	0.000
239	G	393	SER	0	-0.006	0.007	46.569	0.003	0.003	0.000	0.000	0.000	0.000
240	G	394	THR	0	0.016	0.008	48.013	-0.076	-0.076	0.000	0.000	0.000	0.000
241	G	395	TRP	0	-0.021	-0.017	44.692	0.032	0.032	0.000	0.000	0.000	0.000
242	G	396	ASN	0	0.039	0.010	46.592	-0.107	-0.107	0.000	0.000	0.000	0.000
243	G	397	ASN	0	-0.012	-0.005	48.506	-0.109	-0.109	0.000	0.000	0.000	0.000
244	G	401	ASN	0	0.022	0.016	46.931	-0.006	-0.006	0.000	0.000	0.000	0.000
245	G	402	THR	0	-0.048	-0.043	42.548	-0.223	-0.223	0.000	0.000	0.000	0.000
246	G	403	GLU	-1	-0.842	-0.899	45.237	-6.188	-6.188	0.000	0.000	0.000	0.000
247	G	404	GLY	0	-0.058	-0.036	44.508	-0.212	-0.212	0.000	0.000	0.000	0.000
248	G	405	SER	0	0.019	-0.004	45.848	0.041	0.041	0.000	0.000	0.000	0.000
249	G	406	ASN	0	-0.057	-0.030	47.090	-0.014	-0.014	0.000	0.000	0.000	0.000
250	G	407	ASN	0	0.027	0.021	49.311	0.204	0.204	0.000	0.000	0.000	0.000
251	G	408	THR	0	-0.027	-0.007	50.060	-0.131	-0.131	0.000	0.000	0.000	0.000
252	G	409	GLU	-1	-0.875	-0.949	51.710	-5.527	-5.527	0.000	0.000	0.000	0.000
253	G	410	GLY	0	-0.004	0.005	51.771	-0.115	-0.115	0.000	0.000	0.000	0.000
254	G	412	ASN	0	-0.063	-0.044	51.245	-0.199	-0.199	0.000	0.000	0.000	0.000
255	G	413	THR	0	0.006	0.008	47.396	-0.110	-0.110	0.000	0.000	0.000	0.000
256	G	414	ILE	0	-0.005	0.007	46.943	0.113	0.113	0.000	0.000	0.000	0.000
257	G	415	THR	0	-0.001	-0.007	48.301	-0.095	-0.095	0.000	0.000	0.000	0.000
258	G	416	LEU	0	0.011	0.005	45.915	0.090	0.090	0.000	0.000	0.000	0.000
259	G	417	PRO	0	-0.004	-0.003	49.581	0.021	0.021	0.000	0.000	0.000	0.000
260	G	419	ARG	1	0.918	0.950	50.660	5.736	5.736	0.000	0.000	0.000	0.000
261	G	420	ILE	0	0.007	0.011	49.418	-0.109	-0.109	0.000	0.000	0.000	0.000
262	G	421	LYS	1	0.839	0.933	50.468	6.266	6.266	0.000	0.000	0.000	0.000
263	G	422	GLN	0	-0.018	-0.017	50.936	0.009	0.009	0.000	0.000	0.000	0.000
264	G	423	ILE	0	0.022	0.009	52.005	-0.054	-0.054	0.000	0.000	0.000	0.000
265	G	424	ILE	0	-0.041	-0.006	46.388	0.031	0.031	0.000	0.000	0.000	0.000
266	G	425	ASN	0	-0.072	-0.047	47.444	0.124	0.124	0.000	0.000	0.000	0.000
267	G	426	MET	0	-0.043	-0.022	43.836	-0.055	-0.055	0.000	0.000	0.000	0.000
268	G	427	TRP	0	0.028	0.006	35.924	-0.003	-0.003	0.000	0.000	0.000	0.000
269	G	428	GLN	0	-0.006	0.003	38.988	-0.046	-0.046	0.000	0.000	0.000	0.000
270	G	429	GLU	-1	-0.891	-0.947	39.905	-7.300	-7.300	0.000	0.000	0.000	0.000
271	G	430	VAL	0	-0.010	-0.009	42.757	0.099	0.099	0.000	0.000	0.000	0.000
272	G	431	GLY	0	0.068	0.022	45.884	0.116	0.116	0.000	0.000	0.000	0.000
273	G	432	LYS	1	0.836	0.914	48.254	6.085	6.085	0.000	0.000	0.000	0.000
274	G	433	ALA	0	0.034	0.024	47.721	0.004	0.004	0.000	0.000	0.000	0.000
275	G	434	MET	0	-0.008	0.005	49.831	0.073	0.073	0.000	0.000	0.000	0.000
276	G	435	TYR	0	0.022	-0.007	44.916	0.011	0.011	0.000	0.000	0.000	0.000
277	G	436	ALA	0	0.050	0.013	51.719	0.132	0.132	0.000	0.000	0.000	0.000
278	G	437	PRO	0	-0.030	-0.026	53.082	-0.084	-0.084	0.000	0.000	0.000	0.000
279	G	438	PRO	0	0.013	0.006	52.599	-0.058	-0.058	0.000	0.000	0.000	0.000
280	G	439	ILE	0	0.011	0.032	48.418	0.150	0.150	0.000	0.000	0.000	0.000
281	G	440	ARG	1	1.009	1.005	51.336	5.964	5.964	0.000	0.000	0.000	0.000
282	G	441	GLY	0	-0.039	-0.018	52.038	0.072	0.072	0.000	0.000	0.000	0.000
283	G	442	GLN	0	-0.001	0.011	49.655	0.018	0.018	0.000	0.000	0.000	0.000
284	G	443	ILE	0	-0.007	0.005	46.375	-0.078	-0.078	0.000	0.000	0.000	0.000
285	G	444	ARG	1	0.926	0.934	46.013	6.534	6.534	0.000	0.000	0.000	0.000
286	G	446	SER	0	0.081	0.061	38.999	0.140	0.140	0.000	0.000	0.000	0.000
287	G	447	SER	0	-0.069	-0.030	36.472	-0.174	-0.174	0.000	0.000	0.000	0.000
288	G	448	ASN	0	0.056	0.016	33.319	0.254	0.254	0.000	0.000	0.000	0.000
289	G	449	ILE	0	0.004	0.006	34.096	-0.190	-0.190	0.000	0.000	0.000	0.000
290	G	450	THR	0	0.042	0.021	29.650	0.124	0.124	0.000	0.000	0.000	0.000
291	G	451	GLY	0	0.044	0.019	30.655	-0.317	-0.317	0.000	0.000	0.000	0.000
292	G	452	LEU	0	-0.064	-0.024	32.636	0.274	0.274	0.000	0.000	0.000	0.000
293	G	453	LEU	0	0.001	0.017	33.807	-0.198	-0.198	0.000	0.000	0.000	0.000
294	G	454	LEU	0	-0.005	-0.001	36.701	0.267	0.267	0.000	0.000	0.000	0.000
295	G	455	THR	0	0.021	0.007	38.419	-0.193	-0.193	0.000	0.000	0.000	0.000
296	G	456	ARG	1	0.816	0.914	40.196	7.464	7.464	0.000	0.000	0.000	0.000
297	G	457	ASP	-1	-0.807	-0.895	43.010	-6.503	-6.503	0.000	0.000	0.000	0.000
298	G	458	GLY	0	0.002	-0.015	45.826	-0.114	-0.114	0.000	0.000	0.000	0.000
299	G	459	GLY	0	-0.024	-0.003	46.864	0.134	0.134	0.000	0.000	0.000	0.000
300	G	460	ILE	0	-0.025	-0.024	49.149	-0.073	-0.073	0.000	0.000	0.000	0.000
301	G	461	ASN	0	-0.037	-0.008	51.138	0.067	0.067	0.000	0.000	0.000	0.000
302	G	462	GLU	-1	-0.878	-0.931	52.297	-5.828	-5.828	0.000	0.000	0.000	0.000
303	G	463	ASN	0	0.022	0.008	52.135	0.064	0.064	0.000	0.000	0.000	0.000
304	G	464	GLY	0	0.000	0.009	50.325	0.041	0.041	0.000	0.000	0.000	0.000
305	G	465	THR	0	-0.056	-0.043	49.143	-0.151	-0.151	0.000	0.000	0.000	0.000
306	G	466	GLU	-1	-0.779	-0.867	44.560	-6.861	-6.861	0.000	0.000	0.000	0.000
307	G	467	ILE	0	-0.010	-0.005	45.959	-0.043	-0.043	0.000	0.000	0.000	0.000
308	G	468	PHE	0	-0.001	-0.009	39.679	-0.176	-0.176	0.000	0.000	0.000	0.000
309	G	469	ARG	1	0.838	0.893	43.663	6.470	6.470	0.000	0.000	0.000	0.000
310	G	470	PRO	0	-0.031	-0.019	41.730	-0.196	-0.196	0.000	0.000	0.000	0.000
311	G	471	GLY	0	0.036	0.037	40.574	0.141	0.141	0.000	0.000	0.000	0.000
312	G	472	GLY	0	0.004	-0.028	38.172	-0.032	-0.032	0.000	0.000	0.000	0.000
313	G	473	GLY	0	0.006	-0.012	38.447	0.233	0.233	0.000	0.000	0.000	0.000
314	G	474	ASP	-1	-0.821	-0.899	35.685	-8.859	-8.859	0.000	0.000	0.000	0.000
315	G	475	MET	0	-0.020	0.004	35.087	-0.228	-0.228	0.000	0.000	0.000	0.000
316	G	476	ARG	1	0.905	0.957	31.676	8.747	8.747	0.000	0.000	0.000	0.000
317	G	477	ASP	-1	-0.797	-0.890	30.560	-9.625	-9.625	0.000	0.000	0.000	0.000
318	G	478	ASN	0	-0.050	-0.034	30.672	-0.170	-0.170	0.000	0.000	0.000	0.000
319	G	479	TRP	0	0.049	0.028	27.697	-0.345	-0.345	0.000	0.000	0.000	0.000
320	G	480	ARG	1	0.831	0.912	26.401	9.608	9.608	0.000	0.000	0.000	0.000
321	G	481	SER	0	-0.093	-0.058	26.034	-0.373	-0.373	0.000	0.000	0.000	0.000
322	G	482	GLU	-1	-0.841	-0.906	24.251	-11.900	-11.900	0.000	0.000	0.000	0.000
323	G	483	LEU	0	-0.009	-0.027	21.823	-0.684	-0.684	0.000	0.000	0.000	0.000
324	G	484	TYR	0	-0.037	-0.022	21.722	-0.713	-0.713	0.000	0.000	0.000	0.000
325	G	485	LYS	1	0.911	0.972	17.898	14.396	14.396	0.000	0.000	0.000	0.000
326	G	486	TYR	0	0.010	-0.002	15.855	-1.299	-1.299	0.000	0.000	0.000	0.000
327	G	487	LYS	1	0.911	0.963	16.628	17.257	17.257	0.000	0.000	0.000	0.000
328	G	488	VAL	0	0.024	0.020	15.780	-1.259	-1.259	0.000	0.000	0.000	0.000
329	G	489	VAL	0	-0.012	-0.004	12.523	0.897	0.897	0.000	0.000	0.000	0.000
330	G	490	LYS	1	0.893	0.924	14.976	16.743	16.743	0.000	0.000	0.000	0.000
331	G	491	ILE	0	-0.070	-0.034	8.660	-1.104	-1.104	0.000	0.000	0.000	0.000
332	G	492	GLU	-2	-1.788	-1.868	11.628	-41.761	-41.761	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:84:VAL)