FMO DATABASE

FMODB ID: JV4R9

Calculation Name: 2FO4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | alpha-l-fucopyranose | phosphate ion | (4s)-2-methyl-2,4-pentanediol

Ligand 3-letter code: NAG | FUC | PO4 | MPD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FO4

Chain ID: A

ChEMBL ID:

UniProt ID: P01887

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	272
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3583748.937249
FMO2-HF: Nuclear repulsion	3472618.737267
FMO2-HF: Total energy	-111130.199982
FMO2-MP2: Total energy	-111454.512134

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:1:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-96.736	-95.293	0.147	-0.683	-0.908	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.916

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	3	HIS	1	0.814	0.890	3.836	48.719	49.450	-0.001	-0.445	-0.285	-0.002
105	A	105	SER	0	-0.039	-0.032	2.919	-3.117	-2.611	0.150	-0.219	-0.438	-0.002
106	A	106	ASP	-1	-0.886	-0.941	4.754	-29.241	-29.107	-0.001	-0.016	-0.117	0.000
262	A	264	GLN	0	0.005	0.003	4.970	-5.425	-5.353	-0.001	-0.003	-0.068	0.000
4	A	4	SER	0	0.018	0.003	6.444	4.352	4.352	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.035	-0.011	10.166	0.075	0.075	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.901	0.944	13.364	23.354	23.354	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.034	0.008	16.245	-0.218	-0.218	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.015	0.013	17.246	0.227	0.227	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.013	0.009	22.068	0.256	0.256	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.038	-0.030	25.658	0.048	0.048	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.015	0.017	28.922	0.115	0.115	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.020	0.016	32.652	0.042	0.042	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.012	0.015	35.552	0.104	0.104	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.834	0.883	37.512	8.404	8.404	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.016	0.009	41.634	0.129	0.129	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.019	-0.010	45.254	0.041	0.041	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.038	-0.022	43.217	0.098	0.098	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.001	0.010	43.562	-0.111	-0.111	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.776	-0.851	40.309	-7.750	-7.750	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.021	-0.019	37.272	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.783	0.896	32.003	9.704	9.704	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.033	-0.060	28.224	-0.074	-0.074	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.017	-0.007	27.151	0.073	0.073	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.781	-0.840	24.416	-12.465	-12.465	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.009	0.004	20.659	0.102	0.102	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.010	0.015	19.087	-0.377	-0.377	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.004	-0.027	14.638	0.083	0.083	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.010	-0.002	9.971	-0.272	-0.272	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.730	-0.837	7.302	-41.252	-41.252	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.848	-0.904	10.180	-25.058	-25.058	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.045	-0.042	12.328	0.976	0.976	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.748	-0.828	14.215	-14.585	-14.585	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.031	-0.040	15.835	-0.067	-0.067	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.000	0.000	17.965	0.671	0.671	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.859	0.918	21.271	11.456	11.456	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.019	0.007	24.417	0.277	0.277	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.752	-0.874	27.796	-10.343	-10.343	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.053	0.037	30.662	0.114	0.114	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.844	-0.892	33.935	-8.587	-8.587	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.037	-0.007	33.154	0.129	0.129	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.939	-0.984	35.255	-7.691	-7.691	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.027	-0.010	36.930	0.065	0.065	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.015	0.010	33.713	-0.281	-0.281	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.852	0.878	31.302	9.920	9.920	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.045	-0.043	22.922	-0.374	-0.374	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.856	-0.904	26.372	-10.947	-10.947	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.012	-0.009	22.559	-0.595	-0.595	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.748	0.851	20.426	13.897	13.897	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.033	0.030	16.759	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.887	0.936	18.809	13.764	13.764	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.051	0.036	14.028	0.693	0.693	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.009	0.015	18.367	-0.347	-0.347	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.890	-0.945	20.288	-13.247	-13.247	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.118	-0.070	17.683	0.413	0.413	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.831	-0.886	20.103	-15.551	-15.551	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.067	0.045	23.639	0.371	0.371	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.005	-0.019	27.435	-0.137	-0.137	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.851	-0.939	28.425	-11.067	-11.067	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.051	-0.036	20.527	0.115	0.115	0.000	0.000	0.000	0.000
60	A	60	TRP	0	0.041	0.009	22.402	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.836	-0.855	28.081	-9.295	-9.295	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.881	0.930	24.458	12.606	12.606	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.798	-0.873	24.295	-13.240	-13.240	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.010	0.001	27.505	0.097	0.097	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.065	-0.048	30.550	0.281	0.281	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.833	0.908	24.643	13.017	13.017	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.012	0.019	28.373	0.067	0.067	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.963	0.987	29.857	9.236	9.236	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.017	-0.006	33.040	0.287	0.287	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.060	-0.048	27.488	0.358	0.358	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.906	-0.956	31.670	-9.125	-9.125	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.005	-0.016	33.759	0.187	0.187	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.027	0.003	33.288	0.254	0.254	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.054	0.014	28.846	0.208	0.208	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.775	0.862	34.609	7.931	7.931	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.036	-0.024	38.085	0.306	0.306	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.836	-0.912	34.382	-9.182	-9.182	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.005	-0.003	36.173	0.196	0.196	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.856	0.935	38.526	7.385	7.385	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.064	-0.043	39.517	0.324	0.324	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.029	0.021	35.352	0.179	0.179	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.022	-0.003	39.892	0.157	0.157	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.038	-0.010	43.143	0.193	0.193	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.006	-0.004	37.959	0.236	0.236	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.039	-0.047	36.801	0.035	0.035	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.073	-0.021	43.054	0.174	0.174	0.000	0.000	0.000	0.000
87	A	87	GLN	0	0.036	0.024	40.616	0.014	0.014	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.010	-0.003	45.838	0.046	0.046	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.986	0.969	45.806	6.453	6.453	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.002	0.011	46.359	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.023	0.000	44.137	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.063	-0.044	39.679	-0.100	-0.100	0.000	0.000	0.000	0.000
93	A	93	HIS	1	0.806	0.880	38.069	8.088	8.088	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.028	0.015	31.793	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.009	0.005	30.486	0.035	0.035	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.011	-0.006	26.847	0.183	0.183	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.002	-0.005	24.638	0.120	0.120	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.001	0.027	18.127	-0.355	-0.355	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.013	-0.002	20.714	0.490	0.490	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.010	0.000	16.549	-0.382	-0.382	0.000	0.000	0.000	0.000
101	A	101	CYS	0	-0.048	0.003	14.593	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.806	-0.890	9.668	-27.634	-27.634	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.026	-0.009	7.732	2.379	2.379	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.086	0.039	5.863	-6.327	-6.327	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.002	0.011	7.726	3.854	3.854	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.926	0.962	9.492	24.768	24.768	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.008	0.007	10.431	-2.600	-2.600	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.031	-0.011	7.175	0.158	0.158	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.866	0.911	11.809	21.305	21.305	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.031	0.017	14.312	-1.115	-1.115	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.063	-0.053	13.410	1.034	1.034	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.029	-0.003	19.418	0.339	0.339	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.016	-0.001	20.672	-0.095	-0.095	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.008	-0.009	24.361	-0.089	-0.089	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.029	0.011	27.637	0.078	0.078	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.013	-0.036	29.529	0.067	0.067	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.797	-0.884	33.184	-8.591	-8.591	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.006	0.010	30.735	0.122	0.122	0.000	0.000	0.000	0.000
121	A	121	CYS	0	-0.043	-0.013	30.662	-0.136	-0.136	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.883	-0.940	27.450	-11.566	-11.566	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.044	-0.030	29.561	0.440	0.440	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.035	-0.021	29.498	0.205	0.205	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.022	0.011	24.586	-0.386	-0.386	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.039	-0.005	22.513	0.412	0.412	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.008	-0.017	23.384	-0.601	-0.601	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.805	-0.899	18.075	-16.912	-16.912	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.815	-0.878	20.760	-12.582	-12.582	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.046	-0.022	19.029	0.083	0.083	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.848	0.919	23.476	12.907	12.907	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.029	-0.027	27.096	0.479	0.479	0.000	0.000	0.000	0.000
133	A	133	TRP	0	0.045	0.013	27.029	-0.512	-0.512	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.027	-0.010	27.008	0.545	0.545	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.009	-0.013	29.697	-0.165	-0.165	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.025	0.027	31.480	0.120	0.120	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.773	-0.860	33.129	-8.463	-8.463	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.022	-0.014	36.866	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.009	0.012	38.238	0.098	0.098	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.033	0.025	33.442	-0.060	-0.060	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.000	0.002	35.159	-0.164	-0.164	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.017	-0.010	37.173	0.030	0.030	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.061	-0.023	33.754	0.051	0.051	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.890	0.934	32.873	9.239	9.239	0.000	0.000	0.000	0.000
145	A	145	HIS	0	-0.044	-0.030	34.648	0.068	0.068	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.916	0.953	37.490	8.070	8.070	0.000	0.000	0.000	0.000
147	A	147	TRP	0	0.050	0.008	29.645	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.856	-0.899	33.884	-9.330	-9.330	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.066	-0.042	35.382	0.015	0.015	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.021	-0.001	35.759	0.122	0.122	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.041	0.031	33.667	-0.095	-0.095	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.804	-0.872	30.776	-10.589	-10.589	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.016	-0.002	27.841	-0.423	-0.423	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.934	-0.960	26.762	-10.953	-10.953	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.806	0.867	27.156	10.382	10.382	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.029	-0.009	23.331	-0.428	-0.428	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.838	0.899	22.296	12.902	12.902	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.012	0.006	22.293	-0.720	-0.720	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.038	-0.017	19.989	-0.380	-0.380	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.026	-0.020	18.583	-0.902	-0.902	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.821	-0.902	17.689	-16.115	-16.115	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.015	0.028	18.201	-0.686	-0.686	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.001	-0.006	18.396	-0.946	-0.946	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.067	0.027	13.309	-1.534	-1.534	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.989	-1.001	14.038	-17.641	-17.641	0.000	0.000	0.000	0.000
166	A	167	TRP	0	-0.001	-0.009	16.030	-0.371	-0.371	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.012	0.017	9.891	-0.493	-0.493	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.833	0.909	11.394	20.869	20.869	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.796	0.884	12.466	15.171	15.171	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.065	0.030	13.349	0.585	0.585	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.010	-0.002	7.184	-0.847	-0.847	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.909	0.962	10.643	18.060	18.060	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.012	-0.010	12.779	0.061	0.061	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.087	0.030	13.390	1.177	1.177	0.000	0.000	0.000	0.000
175	A	176	ASN	0	0.005	0.021	10.317	-0.155	-0.155	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.006	-0.015	10.345	-2.189	-2.189	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.040	-0.020	12.447	1.218	1.218	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.016	0.007	8.521	-0.459	-0.459	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.070	-0.042	5.125	-6.802	-6.802	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.783	0.900	7.122	22.684	22.684	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.042	-0.026	7.605	-5.312	-5.312	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.835	-0.871	9.813	-20.338	-20.338	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.002	-0.038	13.324	-0.424	-0.424	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.027	-0.002	14.202	1.442	1.442	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.883	0.952	17.319	16.983	16.983	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.020	0.010	21.097	0.040	0.040	0.000	0.000	0.000	0.000
187	A	188	HIS	0	-0.017	-0.006	22.972	0.629	0.629	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.028	0.014	26.712	-0.264	-0.264	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.063	-0.025	29.397	0.321	0.321	0.000	0.000	0.000	0.000
190	A	191	HIS	0	0.003	-0.005	32.170	-0.127	-0.127	0.000	0.000	0.000	0.000
191	A	192	HIS	0	0.000	-0.007	33.263	0.056	0.056	0.000	0.000	0.000	0.000
192	A	193	SER	0	0.034	0.016	37.553	-0.083	-0.083	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.915	0.960	36.943	8.367	8.367	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.007	-0.004	42.051	0.111	0.111	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.900	-0.940	44.064	-7.118	-7.118	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.876	-0.942	44.751	-6.881	-6.881	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.857	0.939	39.954	7.255	7.255	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.031	-0.023	36.784	0.093	0.093	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.013	-0.004	33.023	-0.097	-0.097	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.005	0.018	31.399	0.070	0.070	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.901	0.952	28.255	10.093	10.093	0.000	0.000	0.000	0.000
202	A	203	CYS	0	-0.036	0.008	23.956	-0.308	-0.308	0.000	0.000	0.000	0.000
203	A	204	TRP	0	-0.018	-0.021	24.189	-0.365	-0.365	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.038	0.015	18.848	-0.103	-0.103	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.020	-0.026	20.611	0.008	0.008	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.053	0.033	18.712	-0.243	-0.243	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.047	-0.014	13.607	-0.126	-0.126	0.000	0.000	0.000	0.000
208	A	209	TYR	0	0.031	0.000	8.800	-0.264	-0.264	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.030	0.008	6.477	-0.430	-0.430	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.000	-0.012	9.575	1.778	1.778	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.936	-0.960	9.076	-26.613	-26.613	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.040	-0.027	11.186	-0.345	-0.345	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.024	0.007	13.786	1.149	1.149	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.032	-0.023	16.236	0.083	0.083	0.000	0.000	0.000	0.000
215	A	216	THR	0	-0.023	-0.042	19.886	0.198	0.198	0.000	0.000	0.000	0.000
216	A	217	TRP	0	-0.016	-0.033	22.502	0.140	0.140	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.051	-0.035	23.117	0.323	0.323	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.021	0.013	27.653	0.212	0.212	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.070	-0.058	30.951	0.015	0.015	0.000	0.000	0.000	0.000
220	A	221	GLY	0	-0.004	0.013	27.932	0.045	0.045	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.900	-0.923	26.986	-10.024	-10.024	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.804	-0.900	21.777	-14.241	-14.241	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.002	-0.007	26.152	0.161	0.161	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.011	-0.008	22.508	0.043	0.043	0.000	0.000	0.000	0.000
225	A	226	GLN	0	-0.024	-0.023	25.898	-0.422	-0.422	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.903	-0.939	28.890	-9.460	-9.460	0.000	0.000	0.000	0.000
227	A	228	MET	0	-0.072	-0.017	23.042	0.033	0.033	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.893	-0.932	28.371	-9.996	-9.996	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.004	-0.018	22.090	-0.215	-0.215	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.019	0.012	22.981	0.230	0.230	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.876	-0.941	20.929	-14.602	-14.602	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.060	-0.028	15.940	0.757	0.757	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.930	0.961	18.871	12.676	12.676	0.000	0.000	0.000	0.000
234	A	235	PRO	0	0.019	0.009	18.407	-0.279	-0.279	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.035	-0.029	19.436	0.854	0.854	0.000	0.000	0.000	0.000
236	A	237	GLY	0	-0.034	-0.011	21.090	0.618	0.618	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.824	-0.896	19.804	-15.550	-15.550	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.011	0.001	16.955	-0.380	-0.380	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.093	-0.048	15.093	-1.677	-1.677	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.007	-0.002	14.005	0.737	0.737	0.000	0.000	0.000	0.000
241	A	242	GLN	0	0.031	0.017	17.206	0.718	0.718	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.865	0.922	18.118	15.996	15.996	0.000	0.000	0.000	0.000
243	A	244	TRP	0	-0.006	0.002	21.004	0.168	0.168	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.043	0.012	23.078	-0.114	-0.114	0.000	0.000	0.000	0.000
245	A	246	SER	0	-0.065	-0.034	25.029	0.279	0.279	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.071	0.047	28.641	-0.093	-0.093	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.021	-0.009	31.160	0.166	0.166	0.000	0.000	0.000	0.000
248	A	249	VAL	0	-0.007	0.007	33.924	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	250	PRO	0	0.009	-0.008	36.762	0.159	0.159	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.013	0.007	39.683	-0.169	-0.169	0.000	0.000	0.000	0.000
251	A	252	GLY	0	-0.018	-0.004	41.371	0.165	0.165	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.888	0.933	38.522	7.659	7.659	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.728	-0.859	35.687	-8.379	-8.379	0.000	0.000	0.000	0.000
254	A	255	GLN	0	0.001	-0.007	34.291	-0.223	-0.223	0.000	0.000	0.000	0.000
255	A	256	TYR	0	-0.053	-0.026	34.551	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	257	TYR	0	0.002	0.010	30.919	-0.114	-0.114	0.000	0.000	0.000	0.000
257	A	258	THR	0	-0.044	-0.029	26.929	-0.139	-0.139	0.000	0.000	0.000	0.000
258	A	260	HIS	1	0.884	0.943	20.797	13.203	13.203	0.000	0.000	0.000	0.000
259	A	261	VAL	0	0.015	-0.001	17.070	-0.095	-0.095	0.000	0.000	0.000	0.000
260	A	262	TYR	0	-0.013	-0.008	14.404	-0.336	-0.336	0.000	0.000	0.000	0.000
261	A	263	HIS	0	0.042	0.005	11.104	0.125	0.125	0.000	0.000	0.000	0.000
263	A	265	GLY	0	0.024	-0.004	8.969	-0.803	-0.803	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.096	-0.037	11.378	2.275	2.275	0.000	0.000	0.000	0.000
265	A	267	PRO	0	-0.011	-0.007	12.874	-0.378	-0.378	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.918	-0.947	13.848	-15.136	-15.136	0.000	0.000	0.000	0.000
267	A	269	PRO	0	-0.018	-0.011	16.438	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	270	LEU	0	0.002	0.012	17.996	1.050	1.050	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.004	-0.009	20.593	0.057	0.057	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.064	-0.027	24.016	0.380	0.380	0.000	0.000	0.000	0.000
271	A	273	ARG	1	0.984	0.986	27.083	10.358	10.358	0.000	0.000	0.000	0.000
272	A	274	TRP	-1	-0.902	-0.944	30.404	-9.518	-9.518	0.000	0.000	0.000	0.000

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