FMO DATABASE

FMODB ID: ZL1YN

Calculation Name: 4ZPO-A-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: NAG | MAN | FUC | MPD | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ZPO

Chain ID: A

ChEMBL ID:

UniProt ID: Q91XW9

Base Structure: X-ray

Registration Date: 2025-10-04

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	-3276462.772803
FMO2-HF: Nuclear repulsion	3158994.725149
FMO2-HF: Total energy	-117468.047654
FMO2-MP2: Total energy	-117813.525178

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:GLN)

Summations of interaction energy for fragment #1(A:1:GLN)

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.
-154.408	-148.022	5.782	-4.433	-7.733	-0.044

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.816 / q_NPA : 0.907

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	ARG	1	0.859	0.920	3.868	45.061	46.329	-0.010	-0.407	-0.851	0.000
23	A	23	LEU	0	-0.034	-0.014	4.548	-4.064	-3.989	-0.001	-0.004	-0.070	0.000
87	A	88	THR	0	-0.007	-0.003	2.207	-11.040	-9.989	2.594	-1.331	-2.314	-0.009
88	A	89	ARG	1	0.848	0.907	2.436	43.263	44.886	0.550	-0.566	-1.605	-0.005
89	A	90	VAL	0	0.016	-0.009	2.492	-17.628	-15.437	2.650	-2.115	-2.726	-0.030
90	A	91	GLU	-1	-0.820	-0.883	4.574	-39.832	-39.654	-0.001	-0.010	-0.167	0.000
4	A	4	TYR	0	-0.052	-0.045	6.074	1.347	1.347	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.037	0.020	9.817	-1.008	-1.008	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.041	-0.017	12.938	0.474	0.474	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.004	0.013	16.233	-0.150	-0.150	0.000	0.000	0.000	0.000
8	A	8	GLU	0	0.040	0.009	19.658	-0.319	-0.319	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.857	-0.945	21.330	-12.090	-12.090	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.073	-0.043	20.265	0.342	0.342	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.851	-0.927	22.933	-11.472	-11.472	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.009	0.007	22.670	-0.692	-0.692	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.035	-0.011	21.571	0.459	0.459	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.045	-0.032	19.338	-0.102	-0.102	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.041	-0.026	16.215	-0.677	-0.677	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.002	0.004	11.894	-0.124	-0.124	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.059	0.022	11.183	-1.446	-1.446	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.029	-0.013	11.440	0.970	0.970	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.079	0.042	7.336	-1.185	-1.185	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.003	0.009	8.750	-1.274	-1.274	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.048	-0.025	10.805	1.221	1.221	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.826	-0.897	7.774	-29.520	-29.520	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.020	0.002	7.528	1.563	1.563	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.057	-0.018	9.358	2.083	2.083	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.877	0.910	12.586	18.143	18.143	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.044	0.024	16.284	0.646	0.646	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.037	0.002	18.207	-0.378	-0.378	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.803	-0.874	14.190	-16.975	-16.975	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.017	0.003	14.082	-0.671	-0.671	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.003	0.006	15.451	-0.151	-0.151	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.047	-0.040	17.541	0.286	0.286	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.777	0.869	9.449	22.595	22.595	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.835	0.913	13.289	13.116	13.116	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.041	0.021	9.957	-0.603	-0.603	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.852	0.925	11.741	19.396	19.396	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.037	0.013	11.015	-2.263	-2.263	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.043	-0.029	11.356	1.081	1.081	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.038	-0.031	12.522	1.420	1.420	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.848	-0.943	15.880	-14.974	-14.974	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.829	-0.859	16.862	-15.092	-15.092	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.041	-0.026	12.075	-0.100	-0.100	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.027	0.018	14.767	-0.577	-0.577	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.798	0.880	17.592	14.639	14.639	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.084	0.032	16.668	0.533	0.533	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.023	0.023	13.226	-0.324	-0.324	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.004	-0.014	16.271	0.994	0.994	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.016	0.003	10.948	-0.677	-0.677	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.012	0.002	14.772	1.095	1.095	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.025	-0.005	16.205	-0.577	-0.577	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.034	-0.007	18.084	0.320	0.320	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.003	-0.017	18.528	0.038	0.038	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.016	0.005	14.482	-0.406	-0.406	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.023	-0.013	12.868	-1.687	-1.687	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.007	-0.001	9.936	0.407	0.407	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.013	-0.005	13.409	0.036	0.036	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.034	0.022	16.712	-0.544	-0.544	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.084	-0.029	18.696	0.965	0.965	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.042	-0.040	20.386	1.243	1.243	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.860	0.937	20.939	10.910	10.910	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.035	-0.016	16.823	0.022	0.022	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.715	-0.814	21.046	-12.609	-12.609	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.786	0.864	18.845	13.630	13.630	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.755	-0.847	21.127	-13.355	-13.355	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.050	-0.068	23.884	0.139	0.139	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.088	-0.032	17.534	-0.265	-0.265	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.076	-0.026	14.909	-1.348	-1.348	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.045	0.051	20.003	0.107	0.107	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.012	0.000	22.914	-0.194	-0.194	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.077	-0.046	18.250	-0.083	-0.083	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.015	-0.016	17.903	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.036	0.021	13.712	-0.067	-0.067	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.014	-0.009	8.217	-1.373	-1.373	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.070	0.039	11.667	0.227	0.227	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.091	-0.038	8.133	-2.483	-2.483	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.014	-0.001	7.850	2.821	2.821	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.034	-0.021	7.162	-3.503	-3.503	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.048	0.026	6.528	2.872	2.872	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.036	-0.019	7.468	-2.017	-2.017	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.001	0.006	8.437	0.808	0.808	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.793	-0.893	10.602	-15.724	-15.724	0.000	0.000	0.000	0.000
82	A	83	HIS	0	-0.043	-0.005	13.160	-0.297	-0.297	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.043	0.015	11.680	0.328	0.328	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.024	-0.019	11.371	-0.809	-0.809	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.852	-0.892	6.417	-29.273	-29.273	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.003	-0.006	6.902	0.427	0.427	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.013	0.002	6.524	-1.701	-1.701	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.951	-0.976	9.987	-22.058	-22.058	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.001	-0.009	12.262	0.527	0.527	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.020	-0.023	15.174	0.521	0.521	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.766	-0.874	17.670	-13.074	-13.074	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.056	-0.012	20.958	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.029	-0.019	24.321	0.341	0.341	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.931	-0.981	26.873	-11.324	-11.324	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.028	-0.005	27.577	0.737	0.737	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.038	-0.048	30.903	0.269	0.269	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.032	0.011	33.940	0.077	0.077	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.021	0.000	35.541	0.362	0.362	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.017	-0.007	37.452	-0.099	-0.099	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.023	-0.014	40.270	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.015	-0.019	41.491	0.074	0.074	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.025	0.022	44.835	-0.072	-0.072	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.928	-0.956	46.139	-6.328	-6.328	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.870	0.945	47.147	6.539	6.539	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.829	-0.891	50.196	-5.535	-5.535	0.000	0.000	0.000	0.000
110	A	111	MET	0	-0.048	-0.025	50.042	-0.075	-0.075	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.836	0.907	54.772	5.466	5.466	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.026	-0.006	54.975	-0.047	-0.047	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.005	0.025	59.220	0.077	0.077	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.687	-0.838	62.239	-4.835	-4.835	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.015	-0.002	64.683	0.016	0.016	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.061	-0.025	59.267	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.030	0.015	60.403	0.024	0.024	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.013	-0.008	58.541	-0.100	-0.100	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.024	-0.005	54.988	0.024	0.024	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.049	-0.013	54.152	-0.120	-0.120	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.864	0.924	47.037	6.529	6.529	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.026	0.007	50.887	0.043	0.043	0.000	0.000	0.000	0.000
123	A	124	PRO	0	-0.006	0.001	46.197	-0.090	-0.090	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.010	-0.011	45.072	0.097	0.097	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.860	-0.924	42.856	-7.174	-7.174	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.094	-0.057	37.484	-0.146	-0.146	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.029	0.018	37.305	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.108	-0.063	33.230	-0.156	-0.156	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.798	-0.922	30.389	-10.054	-10.054	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.059	-0.012	27.300	-0.176	-0.176	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.690	-0.822	25.453	-11.975	-11.975	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.044	-0.039	20.576	0.165	0.165	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.043	-0.017	23.399	-0.109	-0.109	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.043	-0.040	24.099	0.263	0.263	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.048	-0.035	24.369	0.819	0.819	0.000	0.000	0.000	0.000
136	A	137	THR	0	0.025	0.041	27.684	0.396	0.396	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.014	-0.026	29.322	0.218	0.218	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.055	-0.014	32.416	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	140	PHE	0	-0.054	-0.042	33.766	0.208	0.208	0.000	0.000	0.000	0.000
140	A	141	TYR	0	0.027	0.011	37.596	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.029	-0.018	40.854	0.110	0.110	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.037	0.014	44.191	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.021	0.006	47.743	0.019	0.019	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.004	-0.012	50.608	0.062	0.062	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.022	-0.030	53.267	0.023	0.023	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.001	-0.007	56.193	-0.034	-0.034	0.000	0.000	0.000	0.000
147	A	148	HIS	0	0.046	0.057	57.503	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.045	0.020	52.994	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.013	0.034	50.855	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.010	-0.004	43.990	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	152	HIS	0	-0.081	-0.044	44.488	-0.115	-0.115	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.027	0.002	39.140	-0.048	-0.048	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.888	0.955	38.870	7.917	7.917	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.028	0.024	33.960	-0.107	-0.107	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.048	-0.044	35.609	0.220	0.220	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.874	0.922	31.079	9.721	9.721	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.829	-0.908	28.734	-10.200	-10.200	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.030	0.024	29.232	-0.351	-0.351	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.932	0.989	31.651	9.160	9.160	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.039	0.014	33.065	0.284	0.284	0.000	0.000	0.000	0.000
161	A	162	PHE	0	0.012	-0.010	36.380	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.011	0.022	39.768	0.067	0.067	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.807	-0.899	42.829	-6.775	-6.775	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.017	0.014	46.475	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.019	-0.015	49.480	0.018	0.018	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.006	0.003	52.018	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.898	-0.958	53.446	-5.916	-5.916	0.000	0.000	0.000	0.000
168	A	169	GLN	0	-0.090	-0.061	57.195	0.143	0.143	0.000	0.000	0.000	0.000
169	A	170	GLN	0	0.017	0.005	60.444	-0.118	-0.118	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.059	-0.037	58.881	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.768	-0.879	62.906	-4.657	-4.657	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.744	0.869	66.151	4.543	4.543	0.000	0.000	0.000	0.000
173	A	174	GLU	0	-0.013	-0.018	67.337	0.016	0.016	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.116	-0.057	67.272	0.008	0.008	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.102	-0.070	61.478	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.091	0.051	64.480	-0.060	-0.060	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.838	0.909	57.294	5.424	5.424	0.000	0.000	0.000	0.000
178	A	179	HIS	0	0.043	0.037	57.497	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.027	-0.021	54.919	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.019	-0.003	51.412	0.028	0.028	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.010	-0.001	46.884	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.008	0.012	43.539	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	184	THR	0	0.005	-0.012	41.459	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.021	-0.001	37.769	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.014	-0.017	36.520	0.033	0.033	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.707	-0.828	31.421	-9.836	-9.836	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.031	-0.034	31.086	0.291	0.291	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.016	0.023	29.574	-0.314	-0.314	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.103	-0.051	29.972	0.279	0.279	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.055	-0.053	31.084	-0.223	-0.223	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.023	0.033	33.551	-0.127	-0.127	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.861	0.948	31.590	10.270	10.270	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.032	-0.042	35.568	0.094	0.094	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.061	0.043	38.118	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.069	-0.047	40.203	0.007	0.007	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.008	0.002	43.575	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.053	-0.025	45.812	0.058	0.058	0.000	0.000	0.000	0.000
198	A	199	ILE	0	0.052	0.024	47.836	0.050	0.050	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.062	-0.034	51.113	0.132	0.132	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.027	0.014	54.887	-0.032	-0.032	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.017	-0.020	56.949	0.077	0.077	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.019	0.006	60.251	-0.054	-0.054	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.077	-0.048	61.844	0.061	0.061	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.727	-0.880	64.523	-4.572	-4.572	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.092	-0.045	67.005	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	207	ASN	0	-0.018	-0.009	69.724	0.048	0.048	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.969	-0.990	70.541	-4.556	-4.556	0.000	0.000	0.000	0.000
208	A	209	ASN	0	-0.081	-0.041	73.021	0.063	0.063	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.031	0.005	76.210	0.018	0.018	0.000	0.000	0.000	0.000
210	A	211	PRO	0	0.022	0.019	79.889	0.024	0.024	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.033	-0.015	82.030	0.041	0.041	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.038	-0.021	84.350	0.008	0.008	0.000	0.000	0.000	0.000
213	A	214	GLN	0	0.000	0.014	87.528	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.058	-0.046	88.835	0.029	0.029	0.000	0.000	0.000	0.000
215	A	216	SER	0	0.027	0.031	89.603	0.014	0.014	0.000	0.000	0.000	0.000
216	A	217	VAL	0	0.013	-0.001	91.221	0.018	0.018	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.001	-0.001	94.689	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.858	0.927	97.490	3.187	3.187	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.033	-0.014	100.869	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.050	0.035	103.583	0.011	0.011	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.064	-0.033	107.328	-0.023	-0.023	0.000	0.000	0.000	0.000
222	A	223	PRO	0	-0.007	-0.004	109.324	0.018	0.018	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.789	-0.872	113.025	-2.763	-2.763	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.048	-0.024	115.371	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.034	-0.038	109.409	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	227	PRO	0	-0.024	0.000	111.751	0.006	0.006	0.000	0.000	0.000	0.000
227	A	228	PRO	0	0.038	0.017	110.129	-0.031	-0.031	0.000	0.000	0.000	0.000
228	A	229	GLY	0	-0.018	-0.008	106.770	0.008	0.008	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.051	-0.027	105.934	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.072	-0.025	99.249	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.002	0.006	102.079	0.015	0.015	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.013	-0.006	97.109	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.897	0.957	93.230	3.416	3.416	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.022	-0.002	92.194	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	236	ASN	0	-0.027	-0.030	87.800	-0.036	-0.036	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.001	0.003	86.218	0.005	0.005	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.062	-0.029	82.130	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.761	-0.900	77.762	-4.140	-4.140	0.000	0.000	0.000	0.000
239	A	240	PRO	0	-0.069	-0.015	74.874	0.003	0.003	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.685	-0.826	73.384	-4.446	-4.446	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.937	-0.978	69.586	-4.640	-4.640	0.000	0.000	0.000	0.000
242	A	243	GLY	0	-0.061	-0.034	73.346	0.010	0.010	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.007	-0.020	75.422	0.032	0.032	0.000	0.000	0.000	0.000
244	A	245	ASN	0	-0.023	-0.030	72.396	0.090	0.090	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.073	0.075	76.499	0.017	0.017	0.000	0.000	0.000	0.000
246	A	247	GLN	0	-0.133	-0.069	78.172	0.032	0.032	0.000	0.000	0.000	0.000
247	A	248	LEU	0	0.003	-0.006	81.291	0.001	0.001	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.894	-0.920	84.351	-3.741	-3.741	0.000	0.000	0.000	0.000
249	A	250	TYR	0	-0.026	-0.017	87.814	0.008	0.008	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.036	-0.014	90.920	0.022	0.022	0.000	0.000	0.000	0.000
251	A	252	PHE	0	0.038	0.006	93.115	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.050	0.039	93.489	-0.038	-0.038	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.845	-0.901	91.732	-3.503	-3.503	0.000	0.000	0.000	0.000
254	A	255	HIS	0	-0.039	-0.027	94.766	0.056	0.056	0.000	0.000	0.000	0.000
255	A	256	THR	0	-0.034	-0.013	97.471	0.036	0.036	0.000	0.000	0.000	0.000
256	A	257	SER	0	0.021	0.008	99.862	0.010	0.010	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.865	-0.942	103.669	-3.048	-3.048	0.000	0.000	0.000	0.000
258	A	259	THR	0	0.010	0.003	105.378	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	VAL	0	0.024	0.016	101.896	0.009	0.009	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.860	0.925	98.948	3.262	3.262	0.000	0.000	0.000	0.000
261	A	262	ASN	0	-0.047	-0.024	103.578	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.011	0.030	106.731	0.017	0.017	0.000	0.000	0.000	0.000
263	A	264	PHE	0	0.013	-0.011	102.843	0.004	0.004	0.000	0.000	0.000	0.000
264	A	265	GLY	0	0.021	0.017	101.444	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.051	-0.024	94.697	0.003	0.003	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.820	-0.879	94.168	-3.459	-3.459	0.000	0.000	0.000	0.000
267	A	268	PRO	0	0.007	-0.011	91.875	-0.023	-0.023	0.000	0.000	0.000	0.000
268	A	269	SER	0	0.021	0.025	89.694	-0.041	-0.041	0.000	0.000	0.000	0.000
269	A	270	SER	0	-0.082	-0.075	89.969	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.060	0.031	92.480	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	272	ALA	0	-0.091	-0.037	93.461	0.021	0.021	0.000	0.000	0.000	0.000
272	A	273	ILE	0	0.040	0.016	96.877	0.005	0.005	0.000	0.000	0.000	0.000
273	A	274	HIS	0	-0.034	-0.036	99.669	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	275	VAL	0	0.035	0.028	103.230	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	276	LEU	0	-0.072	-0.042	104.063	0.008	0.008	0.000	0.000	0.000	0.000
276	A	277	GLY	0	0.018	0.014	108.266	0.025	0.025	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.062	-0.038	111.060	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	279	VAL	0	0.004	-0.010	110.634	-0.024	-0.024	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.878	-0.926	113.955	-2.743	-2.743	0.000	0.000	0.000	0.000
280	A	281	PHE	0	0.001	-0.009	115.474	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-1.052	-1.023	116.724	-2.676	-2.676	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.950	-0.973	114.421	-2.849	-2.849	0.000	0.000	0.000	0.000
283	A	284	SER	0	-0.042	-0.056	110.318	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	285	ASN	0	-0.037	-0.002	112.688	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	286	PHE	0	-0.027	-0.006	106.966	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	287	TYR	0	0.019	0.014	105.673	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.908	-0.949	100.308	-3.255	-3.255	0.000	0.000	0.000	0.000
288	A	289	ILE	0	-0.024	-0.012	98.601	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	290	HIS	0	-0.045	-0.026	92.039	0.007	0.007	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.017	0.006	93.807	0.007	0.007	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.762	0.842	88.195	3.581	3.581	0.000	0.000	0.000	0.000
292	A	293	ALA	0	-0.008	0.005	86.676	0.019	0.019	0.000	0.000	0.000	0.000
293	A	294	ARG	1	0.844	0.920	84.409	3.747	3.747	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.718	-0.861	79.012	-4.099	-4.099	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.111	-0.072	80.744	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.022	0.029	76.797	-0.033	-0.033	0.000	0.000	0.000	0.000
297	A	298	GLN	0	-0.115	-0.054	74.682	0.011	0.011	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.052	-0.052	73.557	-0.065	-0.065	0.000	0.000	0.000	0.000
299	A	300	ALA	0	0.034	0.039	76.766	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	301	MET	0	-0.003	0.019	75.950	0.059	0.059	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.831	-0.944	80.698	-3.682	-3.682	0.000	0.000	0.000	0.000
302	A	303	GLY	0	0.049	0.057	84.093	-0.024	-0.024	0.000	0.000	0.000	0.000
303	A	304	HIS	0	-0.052	-0.047	86.041	0.083	0.083	0.000	0.000	0.000	0.000
304	A	305	CYS	0	-0.059	-0.027	89.620	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	306	VAL	0	-0.005	0.006	92.495	0.024	0.024	0.000	0.000	0.000	0.000
306	A	307	ILE	0	0.024	0.000	96.059	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	308	GLN	0	-0.013	-0.008	98.826	0.031	0.031	0.000	0.000	0.000	0.000
308	A	309	VAL	0	-0.013	-0.012	102.121	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.962	-0.982	105.003	-2.974	-2.974	0.000	0.000	0.000	0.000
310	A	311	VAL	-1	-0.872	-0.934	108.350	-2.887	-2.887	0.000	0.000	0.000	0.000

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