FMO DATABASE

FMODB ID: QLQMY

Calculation Name: 5L9C-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | beta-d-glucopyranose

Ligand 3-letter code: NAG | BGC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5L9C

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1U7

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	303
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4611233.550403
FMO2-HF: Nuclear repulsion	4492358.771449
FMO2-HF: Total energy	-118874.778954
FMO2-MP2: Total energy	-119219.538937

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:11:SER)

Summations of interaction energy for fragment #1(A:11:SER)

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.
-652.983	-651.252	34.187	-20.567	-15.352	-0.228

Interaction energy analysis for fragmet #1(A:11:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.661 / q_NPA : 0.805

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	13	PHE	0	-0.012	0.007	2.700	11.975	14.480	0.033	-1.124	-1.414	-0.001
4	A	14	GLU	-1	-0.959	-0.963	3.161	-45.818	-44.433	0.021	-0.811	-0.596	-0.007
302	A	313	TYR	0	-0.025	-0.040	4.359	-2.635	-2.183	-0.001	-0.190	-0.261	-0.001
303	A	314	PHE	-1	-0.839	-0.890	1.752	-196.094	-198.705	34.134	-18.442	-13.081	-0.219
5	A	15	TRP	0	-0.026	-0.039	5.845	-0.282	-0.282	0.000	0.000	0.000	0.000
6	A	16	PHE	0	0.063	0.011	5.322	0.035	0.035	0.000	0.000	0.000	0.000
7	A	17	GLY	0	0.000	-0.005	7.214	0.114	0.114	0.000	0.000	0.000	0.000
8	A	18	SER	0	-0.022	-0.001	10.597	0.878	0.878	0.000	0.000	0.000	0.000
9	A	19	ASN	0	-0.033	-0.020	14.370	0.774	0.774	0.000	0.000	0.000	0.000
10	A	20	GLU	-1	-0.844	-0.944	17.690	-17.093	-17.093	0.000	0.000	0.000	0.000
11	A	21	SER	0	-0.020	-0.029	20.156	0.606	0.606	0.000	0.000	0.000	0.000
12	A	22	GLY	0	-0.010	-0.019	23.608	0.053	0.053	0.000	0.000	0.000	0.000
13	A	23	ALA	0	0.028	0.022	26.755	0.550	0.550	0.000	0.000	0.000	0.000
14	A	24	GLU	-1	-0.773	-0.902	26.004	-11.811	-11.811	0.000	0.000	0.000	0.000
15	A	25	PHE	0	-0.035	0.011	26.677	0.446	0.446	0.000	0.000	0.000	0.000
16	A	26	GLY	0	0.089	0.039	31.241	0.232	0.232	0.000	0.000	0.000	0.000
17	A	27	SER	0	0.011	-0.005	33.054	0.186	0.186	0.000	0.000	0.000	0.000
18	A	28	GLY	0	-0.063	-0.017	35.007	0.117	0.117	0.000	0.000	0.000	0.000
19	A	29	ASN	0	-0.107	-0.063	38.009	0.370	0.370	0.000	0.000	0.000	0.000
20	A	30	ILE	0	0.029	0.039	36.915	-0.206	-0.206	0.000	0.000	0.000	0.000
21	A	31	PRO	0	-0.018	-0.022	38.154	0.262	0.262	0.000	0.000	0.000	0.000
22	A	32	GLY	0	0.070	0.034	37.170	-0.254	-0.254	0.000	0.000	0.000	0.000
23	A	33	VAL	0	-0.091	-0.054	38.737	0.028	0.028	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.820	-0.911	32.944	-9.849	-9.849	0.000	0.000	0.000	0.000
25	A	35	GLY	0	-0.040	-0.024	34.362	0.241	0.241	0.000	0.000	0.000	0.000
26	A	36	THR	0	-0.140	-0.073	35.580	0.206	0.206	0.000	0.000	0.000	0.000
27	A	37	ASP	-1	-0.838	-0.908	36.108	-8.398	-8.398	0.000	0.000	0.000	0.000
28	A	38	TYR	0	-0.053	-0.022	31.326	-0.238	-0.238	0.000	0.000	0.000	0.000
29	A	39	THR	0	-0.017	-0.012	28.070	0.417	0.417	0.000	0.000	0.000	0.000
30	A	40	PHE	0	0.016	0.022	27.023	-0.320	-0.320	0.000	0.000	0.000	0.000
31	A	41	PRO	0	0.015	0.006	22.432	0.220	0.220	0.000	0.000	0.000	0.000
32	A	42	ASN	0	0.045	0.032	23.781	0.232	0.232	0.000	0.000	0.000	0.000
33	A	43	THR	0	0.062	0.026	21.685	-0.612	-0.612	0.000	0.000	0.000	0.000
34	A	44	THR	0	-0.034	-0.021	20.952	-0.542	-0.542	0.000	0.000	0.000	0.000
35	A	45	ALA	0	-0.032	-0.009	20.643	-0.452	-0.452	0.000	0.000	0.000	0.000
36	A	46	ILE	0	0.080	0.036	16.824	-0.783	-0.783	0.000	0.000	0.000	0.000
37	A	47	GLN	0	-0.057	-0.026	16.264	-0.520	-0.520	0.000	0.000	0.000	0.000
38	A	48	ILE	0	-0.018	-0.008	16.125	-0.905	-0.905	0.000	0.000	0.000	0.000
39	A	49	LEU	0	0.015	0.004	13.989	-0.953	-0.953	0.000	0.000	0.000	0.000
40	A	50	ILE	0	-0.020	-0.003	12.054	-2.048	-2.048	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.948	-0.963	11.574	-21.091	-21.091	0.000	0.000	0.000	0.000
42	A	52	ALA	0	-0.050	-0.020	11.808	-0.614	-0.614	0.000	0.000	0.000	0.000
43	A	53	GLY	0	-0.008	-0.004	7.881	-2.618	-2.618	0.000	0.000	0.000	0.000
44	A	54	MET	0	-0.045	0.011	7.251	-3.837	-3.837	0.000	0.000	0.000	0.000
45	A	55	ASN	0	-0.006	-0.022	6.128	3.079	3.079	0.000	0.000	0.000	0.000
46	A	56	ILE	0	-0.030	-0.006	9.227	1.894	1.894	0.000	0.000	0.000	0.000
47	A	57	PHE	0	0.014	-0.003	11.416	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	58	ARG	1	0.734	0.851	14.902	16.415	16.415	0.000	0.000	0.000	0.000
49	A	59	VAL	0	0.018	0.012	17.604	0.307	0.307	0.000	0.000	0.000	0.000
50	A	60	PRO	0	0.028	0.035	21.167	0.613	0.613	0.000	0.000	0.000	0.000
51	A	61	PHE	0	-0.038	-0.019	24.145	0.425	0.425	0.000	0.000	0.000	0.000
52	A	62	LEU	0	0.021	0.017	27.629	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	63	MET	0	-0.022	-0.007	30.726	0.116	0.116	0.000	0.000	0.000	0.000
54	A	64	GLU	-1	-0.783	-0.878	32.439	-9.147	-9.147	0.000	0.000	0.000	0.000
55	A	65	ARG	1	0.710	0.847	32.256	9.847	9.847	0.000	0.000	0.000	0.000
56	A	66	MET	0	0.005	0.023	28.451	0.207	0.207	0.000	0.000	0.000	0.000
57	A	67	ILE	0	-0.012	-0.006	33.113	0.073	0.073	0.000	0.000	0.000	0.000
58	A	68	PRO	0	0.002	0.025	35.890	0.077	0.077	0.000	0.000	0.000	0.000
59	A	69	THR	0	-0.060	-0.022	38.850	0.169	0.169	0.000	0.000	0.000	0.000
60	A	70	GLU	-1	-0.921	-0.985	40.781	-7.422	-7.422	0.000	0.000	0.000	0.000
61	A	71	MET	0	-0.002	0.008	35.772	-0.196	-0.196	0.000	0.000	0.000	0.000
62	A	72	THR	0	-0.026	-0.023	36.934	-0.178	-0.178	0.000	0.000	0.000	0.000
63	A	73	GLY	0	0.035	0.037	39.312	0.143	0.143	0.000	0.000	0.000	0.000
64	A	74	SER	0	-0.088	-0.055	38.531	-0.109	-0.109	0.000	0.000	0.000	0.000
65	A	75	LEU	0	0.004	-0.006	32.313	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	76	ASP	-1	-0.899	-0.935	35.683	-8.390	-8.390	0.000	0.000	0.000	0.000
67	A	77	THR	0	-0.021	-0.024	34.953	-0.198	-0.198	0.000	0.000	0.000	0.000
68	A	78	ALA	0	0.016	0.019	34.592	-0.235	-0.235	0.000	0.000	0.000	0.000
69	A	79	TYR	0	0.000	-0.019	30.466	-0.371	-0.371	0.000	0.000	0.000	0.000
70	A	80	PHE	0	0.048	0.002	28.679	-0.415	-0.415	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.985	-0.976	29.780	-9.521	-9.521	0.000	0.000	0.000	0.000
72	A	82	GLY	0	0.024	0.013	29.573	-0.339	-0.339	0.000	0.000	0.000	0.000
73	A	83	TYR	0	-0.034	-0.035	23.417	-0.422	-0.422	0.000	0.000	0.000	0.000
74	A	84	SER	0	-0.047	-0.052	25.311	-0.608	-0.608	0.000	0.000	0.000	0.000
75	A	85	GLU	-1	-0.967	-0.972	25.330	-11.733	-11.733	0.000	0.000	0.000	0.000
76	A	86	VAL	0	0.026	0.009	21.429	-0.552	-0.552	0.000	0.000	0.000	0.000
77	A	87	ILE	0	0.012	0.018	20.785	-0.820	-0.820	0.000	0.000	0.000	0.000
78	A	88	ASN	0	-0.021	-0.019	20.474	-1.001	-1.001	0.000	0.000	0.000	0.000
79	A	89	TYR	0	-0.092	-0.055	19.302	0.202	0.202	0.000	0.000	0.000	0.000
80	A	90	ILE	0	-0.007	-0.002	15.539	-0.467	-0.467	0.000	0.000	0.000	0.000
81	A	91	THR	0	0.015	0.016	16.642	-0.578	-0.578	0.000	0.000	0.000	0.000
82	A	92	GLY	0	-0.029	-0.010	17.918	-0.362	-0.362	0.000	0.000	0.000	0.000
83	A	93	LYS	1	0.778	0.894	15.708	16.611	16.611	0.000	0.000	0.000	0.000
84	A	94	GLY	0	-0.046	-0.020	14.231	-1.169	-1.169	0.000	0.000	0.000	0.000
85	A	95	ALA	0	0.003	0.016	11.961	-1.801	-1.801	0.000	0.000	0.000	0.000
86	A	96	HIS	0	0.059	0.021	11.930	0.477	0.477	0.000	0.000	0.000	0.000
87	A	97	ALA	0	0.002	-0.005	13.811	-0.319	-0.319	0.000	0.000	0.000	0.000
88	A	98	VAL	0	-0.007	-0.007	15.415	0.672	0.672	0.000	0.000	0.000	0.000
89	A	99	VAL	0	-0.004	-0.008	18.151	0.463	0.463	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.711	-0.852	21.394	-13.536	-13.536	0.000	0.000	0.000	0.000
91	A	101	PRO	0	-0.017	0.011	23.300	0.392	0.392	0.000	0.000	0.000	0.000
92	A	102	HIS	1	0.828	0.883	22.971	13.249	13.249	0.000	0.000	0.000	0.000
93	A	103	ASN	0	-0.010	-0.042	27.020	0.055	0.055	0.000	0.000	0.000	0.000
94	A	104	PHE	0	-0.030	0.009	28.033	0.525	0.525	0.000	0.000	0.000	0.000
95	A	105	GLY	0	0.037	0.012	30.319	0.326	0.326	0.000	0.000	0.000	0.000
96	A	106	ARG	1	0.754	0.865	31.983	9.557	9.557	0.000	0.000	0.000	0.000
97	A	107	TYR	0	0.036	-0.003	34.039	-0.129	-0.129	0.000	0.000	0.000	0.000
98	A	108	TYR	0	-0.001	-0.014	36.621	0.276	0.276	0.000	0.000	0.000	0.000
99	A	109	GLY	0	-0.033	-0.005	37.501	0.222	0.222	0.000	0.000	0.000	0.000
100	A	110	THR	0	-0.054	-0.024	38.529	0.083	0.083	0.000	0.000	0.000	0.000
101	A	111	PRO	0	-0.028	-0.023	36.932	-0.171	-0.171	0.000	0.000	0.000	0.000
102	A	112	ILE	0	0.015	0.015	33.086	0.284	0.284	0.000	0.000	0.000	0.000
103	A	113	SER	0	-0.017	-0.022	36.731	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	114	SER	0	-0.080	-0.040	38.629	0.132	0.132	0.000	0.000	0.000	0.000
105	A	115	THR	0	0.050	0.012	35.433	-0.097	-0.097	0.000	0.000	0.000	0.000
106	A	116	SER	0	0.027	0.013	36.099	-0.181	-0.181	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.854	-0.905	37.741	-7.962	-7.962	0.000	0.000	0.000	0.000
108	A	118	PHE	0	0.028	0.011	29.559	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	119	GLN	0	-0.038	-0.004	32.874	-0.122	-0.122	0.000	0.000	0.000	0.000
110	A	120	THR	0	-0.031	-0.030	33.574	-0.087	-0.087	0.000	0.000	0.000	0.000
111	A	121	PHE	0	0.015	0.018	29.323	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	122	TRP	0	0.003	0.003	25.003	-0.220	-0.220	0.000	0.000	0.000	0.000
113	A	123	SER	0	-0.049	-0.034	29.975	-0.177	-0.177	0.000	0.000	0.000	0.000
114	A	124	THR	0	-0.073	-0.029	32.066	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	125	LEU	0	0.011	0.006	27.276	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	126	ALA	0	0.036	0.020	27.056	-0.252	-0.252	0.000	0.000	0.000	0.000
117	A	127	SER	0	-0.062	-0.064	27.895	-0.137	-0.137	0.000	0.000	0.000	0.000
118	A	128	GLN	0	-0.089	-0.033	29.026	0.032	0.032	0.000	0.000	0.000	0.000
119	A	129	PHE	0	0.039	0.007	23.932	-0.184	-0.184	0.000	0.000	0.000	0.000
120	A	130	LYS	1	0.867	0.947	24.514	9.755	9.755	0.000	0.000	0.000	0.000
121	A	131	SER	0	-0.054	-0.025	25.604	-0.156	-0.156	0.000	0.000	0.000	0.000
122	A	132	ASN	0	-0.024	-0.020	20.366	-0.769	-0.769	0.000	0.000	0.000	0.000
123	A	133	ASP	-1	-0.894	-0.951	18.354	-16.841	-16.841	0.000	0.000	0.000	0.000
124	A	134	LEU	0	0.000	0.024	14.187	-0.747	-0.747	0.000	0.000	0.000	0.000
125	A	135	VAL	0	-0.035	-0.014	16.597	-0.580	-0.580	0.000	0.000	0.000	0.000
126	A	136	ILE	0	-0.021	-0.003	13.952	-0.144	-0.144	0.000	0.000	0.000	0.000
127	A	137	PHE	0	-0.020	-0.011	18.550	0.462	0.462	0.000	0.000	0.000	0.000
128	A	138	ASP	-1	-0.747	-0.831	20.235	-15.120	-15.120	0.000	0.000	0.000	0.000
129	A	139	THR	0	0.010	-0.017	21.921	0.619	0.619	0.000	0.000	0.000	0.000
130	A	140	ASN	0	-0.022	-0.046	24.894	0.860	0.860	0.000	0.000	0.000	0.000
131	A	141	ASN	0	0.031	0.067	23.643	-0.739	-0.739	0.000	0.000	0.000	0.000
132	A	142	GLU	-1	-0.852	-0.925	24.257	-12.137	-12.137	0.000	0.000	0.000	0.000
133	A	143	TYR	0	0.014	-0.008	26.404	0.922	0.922	0.000	0.000	0.000	0.000
134	A	144	HIS	1	0.868	0.919	29.240	9.778	9.778	0.000	0.000	0.000	0.000
135	A	145	ASP	-1	-0.884	-0.913	31.874	-8.934	-8.934	0.000	0.000	0.000	0.000
136	A	146	MET	0	-0.037	-0.002	33.815	0.148	0.148	0.000	0.000	0.000	0.000
137	A	147	ASP	-1	-0.838	-0.900	35.416	-8.555	-8.555	0.000	0.000	0.000	0.000
138	A	148	GLU	-1	-0.783	-0.897	30.529	-10.494	-10.494	0.000	0.000	0.000	0.000
139	A	149	SER	0	-0.111	-0.072	33.439	-0.159	-0.159	0.000	0.000	0.000	0.000
140	A	150	VAL	0	-0.016	-0.011	35.196	-0.060	-0.060	0.000	0.000	0.000	0.000
141	A	151	VAL	0	0.047	0.023	29.424	-0.116	-0.116	0.000	0.000	0.000	0.000
142	A	152	VAL	0	0.022	0.010	29.955	-0.321	-0.321	0.000	0.000	0.000	0.000
143	A	153	ALA	0	-0.023	-0.014	31.022	-0.149	-0.149	0.000	0.000	0.000	0.000
144	A	154	LEU	0	-0.029	-0.017	31.722	0.024	0.024	0.000	0.000	0.000	0.000
145	A	155	ASN	0	0.015	0.007	26.011	-0.577	-0.577	0.000	0.000	0.000	0.000
146	A	156	GLN	0	-0.031	-0.025	28.085	-0.385	-0.385	0.000	0.000	0.000	0.000
147	A	157	ALA	0	0.010	0.005	30.204	-0.067	-0.067	0.000	0.000	0.000	0.000
148	A	158	ALA	0	-0.004	-0.001	27.642	0.095	0.095	0.000	0.000	0.000	0.000
149	A	159	ILE	0	0.008	0.007	25.144	-0.157	-0.157	0.000	0.000	0.000	0.000
150	A	160	ASP	-1	-0.866	-0.930	27.640	-9.988	-9.988	0.000	0.000	0.000	0.000
151	A	161	GLY	0	0.042	0.015	31.135	0.063	0.063	0.000	0.000	0.000	0.000
152	A	162	ILE	0	0.010	0.011	24.655	0.110	0.110	0.000	0.000	0.000	0.000
153	A	163	ARG	1	0.700	0.801	21.901	13.386	13.386	0.000	0.000	0.000	0.000
154	A	164	ASP	-1	-0.876	-0.935	29.069	-9.232	-9.232	0.000	0.000	0.000	0.000
155	A	165	ALA	0	-0.049	-0.009	30.141	0.267	0.267	0.000	0.000	0.000	0.000
156	A	166	GLY	0	-0.068	-0.044	30.250	0.046	0.046	0.000	0.000	0.000	0.000
157	A	167	ALA	0	-0.047	-0.004	25.524	-0.198	-0.198	0.000	0.000	0.000	0.000
158	A	168	THR	0	-0.008	0.003	25.432	-0.269	-0.269	0.000	0.000	0.000	0.000
159	A	169	THR	0	0.003	0.009	20.945	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	170	GLN	0	0.021	0.018	19.376	-0.402	-0.402	0.000	0.000	0.000	0.000
161	A	171	TYR	0	0.055	0.022	13.309	1.215	1.215	0.000	0.000	0.000	0.000
162	A	172	ILE	0	-0.032	-0.015	18.425	0.412	0.412	0.000	0.000	0.000	0.000
163	A	173	PHE	0	-0.002	0.001	13.517	-0.338	-0.338	0.000	0.000	0.000	0.000
164	A	174	VAL	0	0.007	-0.001	19.520	0.808	0.808	0.000	0.000	0.000	0.000
165	A	175	GLU	-1	-0.739	-0.841	21.427	-14.787	-14.787	0.000	0.000	0.000	0.000
166	A	176	GLY	0	-0.017	-0.026	23.504	0.573	0.573	0.000	0.000	0.000	0.000
167	A	177	ASN	0	0.002	-0.016	26.033	0.029	0.029	0.000	0.000	0.000	0.000
168	A	178	ALA	0	-0.078	-0.037	27.671	-0.351	-0.351	0.000	0.000	0.000	0.000
169	A	179	TYR	0	0.003	-0.023	26.525	-0.051	-0.051	0.000	0.000	0.000	0.000
170	A	180	SER	0	0.053	0.032	21.909	-0.296	-0.296	0.000	0.000	0.000	0.000
171	A	181	GLY	0	0.021	0.027	22.328	-0.725	-0.725	0.000	0.000	0.000	0.000
172	A	182	ALA	0	0.033	0.002	19.611	0.275	0.275	0.000	0.000	0.000	0.000
173	A	183	TRP	0	-0.022	-0.018	21.669	0.503	0.503	0.000	0.000	0.000	0.000
174	A	184	THR	0	-0.030	-0.008	24.309	0.401	0.401	0.000	0.000	0.000	0.000
175	A	185	TRP	0	0.040	0.021	23.343	0.438	0.438	0.000	0.000	0.000	0.000
176	A	186	THR	0	-0.024	-0.027	25.489	0.324	0.324	0.000	0.000	0.000	0.000
177	A	187	THR	0	-0.087	-0.035	27.762	0.358	0.358	0.000	0.000	0.000	0.000
178	A	188	TYR	0	-0.044	-0.032	29.394	0.449	0.449	0.000	0.000	0.000	0.000
179	A	189	ASN	0	0.037	0.031	25.832	0.579	0.579	0.000	0.000	0.000	0.000
180	A	190	THR	0	-0.007	0.002	27.458	-0.187	-0.187	0.000	0.000	0.000	0.000
181	A	191	ALA	0	-0.004	-0.010	29.078	-0.048	-0.048	0.000	0.000	0.000	0.000
182	A	192	MET	0	0.033	0.026	25.125	0.257	0.257	0.000	0.000	0.000	0.000
183	A	193	VAL	0	-0.024	0.011	25.975	-0.376	-0.376	0.000	0.000	0.000	0.000
184	A	194	ASN	0	-0.087	-0.055	27.092	-0.191	-0.191	0.000	0.000	0.000	0.000
185	A	195	LEU	0	-0.015	0.017	25.487	0.310	0.310	0.000	0.000	0.000	0.000
186	A	196	THR	0	-0.064	-0.037	26.714	-0.146	-0.146	0.000	0.000	0.000	0.000
187	A	197	ASP	-1	-0.645	-0.803	23.364	-13.025	-13.025	0.000	0.000	0.000	0.000
188	A	198	PRO	0	-0.064	-0.016	26.450	-0.080	-0.080	0.000	0.000	0.000	0.000
189	A	199	SER	0	-0.084	-0.062	23.252	0.370	0.370	0.000	0.000	0.000	0.000
190	A	200	ASP	-1	-0.982	-0.985	22.698	-13.052	-13.052	0.000	0.000	0.000	0.000
191	A	201	LEU	0	-0.062	-0.020	18.145	-0.722	-0.722	0.000	0.000	0.000	0.000
192	A	202	ILE	0	-0.008	-0.006	19.528	-0.237	-0.237	0.000	0.000	0.000	0.000
193	A	203	VAL	0	-0.013	0.007	14.404	-0.473	-0.473	0.000	0.000	0.000	0.000
194	A	204	TYR	0	-0.038	-0.054	17.697	0.728	0.728	0.000	0.000	0.000	0.000
195	A	205	GLU	0	-0.041	-0.045	17.273	-1.310	-1.310	0.000	0.000	0.000	0.000
196	A	206	MET	0	-0.035	0.005	17.592	1.097	1.097	0.000	0.000	0.000	0.000
197	A	207	HIS	1	0.785	0.871	17.849	13.866	13.866	0.000	0.000	0.000	0.000
198	A	208	GLN	0	-0.019	-0.025	18.633	0.700	0.700	0.000	0.000	0.000	0.000
199	A	209	TYR	0	0.041	0.031	19.441	-0.833	-0.833	0.000	0.000	0.000	0.000
200	A	210	LEU	0	0.057	0.027	18.402	0.448	0.448	0.000	0.000	0.000	0.000
201	A	211	ASP	-1	-0.739	-0.853	22.915	-11.903	-11.903	0.000	0.000	0.000	0.000
202	A	212	SER	0	-0.075	-0.046	26.467	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	213	ASP	-1	-0.876	-0.922	29.437	-10.662	-10.662	0.000	0.000	0.000	0.000
204	A	214	GLY	0	-0.002	0.008	25.692	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	215	SER	0	-0.059	-0.041	25.789	-0.328	-0.328	0.000	0.000	0.000	0.000
206	A	216	GLY	0	0.044	0.023	24.557	-0.119	-0.119	0.000	0.000	0.000	0.000
207	A	217	THR	0	-0.084	-0.064	25.239	0.211	0.211	0.000	0.000	0.000	0.000
208	A	218	SER	0	-0.050	-0.022	27.551	0.324	0.324	0.000	0.000	0.000	0.000
209	A	219	ASP	-1	-0.827	-0.902	25.297	-11.846	-11.846	0.000	0.000	0.000	0.000
210	A	220	GLN	0	-0.083	-0.057	25.581	-0.256	-0.256	0.000	0.000	0.000	0.000
211	A	221	CYS	0	-0.025	-0.008	21.064	-0.131	-0.131	0.000	0.000	0.000	0.000
212	A	222	VAL	0	-0.054	-0.020	25.555	0.407	0.407	0.000	0.000	0.000	0.000
213	A	223	SER	0	-0.036	-0.030	25.362	0.315	0.315	0.000	0.000	0.000	0.000
214	A	224	SER	0	0.053	0.032	21.976	-0.147	-0.147	0.000	0.000	0.000	0.000
215	A	225	THR	0	-0.058	-0.053	20.844	-0.535	-0.535	0.000	0.000	0.000	0.000
216	A	226	VAL	0	-0.022	-0.009	21.625	-0.451	-0.451	0.000	0.000	0.000	0.000
217	A	227	GLY	0	0.073	0.017	18.924	0.080	0.080	0.000	0.000	0.000	0.000
218	A	228	GLN	0	-0.003	0.003	18.032	0.257	0.257	0.000	0.000	0.000	0.000
219	A	229	GLU	-1	-0.883	-0.923	18.963	-12.436	-12.436	0.000	0.000	0.000	0.000
220	A	230	ARG	1	0.732	0.859	21.515	12.926	12.926	0.000	0.000	0.000	0.000
221	A	231	VAL	0	0.068	0.033	16.446	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	232	VAL	0	-0.014	0.027	19.363	-0.346	-0.346	0.000	0.000	0.000	0.000
223	A	233	ASP	-1	-0.885	-0.941	21.328	-12.445	-12.445	0.000	0.000	0.000	0.000
224	A	234	ALA	0	0.003	0.000	19.734	0.174	0.174	0.000	0.000	0.000	0.000
225	A	235	THR	0	0.021	0.012	16.647	-0.533	-0.533	0.000	0.000	0.000	0.000
226	A	236	THR	0	-0.006	-0.005	18.864	0.153	0.153	0.000	0.000	0.000	0.000
227	A	237	TRP	0	-0.045	-0.012	21.836	0.455	0.455	0.000	0.000	0.000	0.000
228	A	238	LEU	0	0.013	0.018	16.528	0.626	0.626	0.000	0.000	0.000	0.000
229	A	239	GLN	0	-0.020	-0.023	16.418	1.229	1.229	0.000	0.000	0.000	0.000
230	A	240	SER	0	-0.112	-0.070	20.459	0.593	0.593	0.000	0.000	0.000	0.000
231	A	241	ASN	0	-0.123	-0.072	23.412	1.022	1.022	0.000	0.000	0.000	0.000
232	A	242	GLY	0	-0.028	-0.001	21.186	0.224	0.224	0.000	0.000	0.000	0.000
233	A	243	LYS	1	0.836	0.930	20.104	12.881	12.881	0.000	0.000	0.000	0.000
234	A	244	LEU	0	0.087	0.046	14.423	-0.360	-0.360	0.000	0.000	0.000	0.000
235	A	245	GLY	0	0.010	-0.006	14.778	1.325	1.325	0.000	0.000	0.000	0.000
236	A	246	ILE	0	-0.025	-0.007	11.482	-1.748	-1.748	0.000	0.000	0.000	0.000
237	A	247	LEU	0	0.008	0.003	12.791	1.905	1.905	0.000	0.000	0.000	0.000
238	A	248	GLY	0	0.003	-0.002	13.968	-1.074	-1.074	0.000	0.000	0.000	0.000
239	A	249	GLU	-1	-0.766	-0.864	15.719	-14.433	-14.433	0.000	0.000	0.000	0.000
240	A	250	PHE	0	0.002	0.002	11.897	0.384	0.384	0.000	0.000	0.000	0.000
241	A	251	ALA	0	0.005	0.011	17.151	-0.382	-0.382	0.000	0.000	0.000	0.000
242	A	252	GLY	0	0.014	0.004	18.636	0.322	0.322	0.000	0.000	0.000	0.000
243	A	253	GLY	0	0.047	0.008	20.478	-0.079	-0.079	0.000	0.000	0.000	0.000
244	A	254	ALA	0	0.005	0.027	21.507	-0.484	-0.484	0.000	0.000	0.000	0.000
245	A	255	ASN	0	-0.071	-0.048	22.045	0.675	0.675	0.000	0.000	0.000	0.000
246	A	256	SER	0	0.062	0.031	21.556	-0.343	-0.343	0.000	0.000	0.000	0.000
247	A	257	VAL	0	-0.034	-0.002	21.400	-0.349	-0.349	0.000	0.000	0.000	0.000
248	A	259	GLU	-1	-0.833	-0.915	17.740	-16.220	-16.220	0.000	0.000	0.000	0.000
249	A	260	GLU	-1	-0.874	-0.955	16.771	-14.942	-14.942	0.000	0.000	0.000	0.000
250	A	261	ALA	0	-0.049	-0.017	17.620	-0.564	-0.564	0.000	0.000	0.000	0.000
251	A	262	VAL	0	-0.026	-0.018	13.604	-0.375	-0.375	0.000	0.000	0.000	0.000
252	A	263	GLU	-1	-0.898	-0.944	12.877	-21.194	-21.194	0.000	0.000	0.000	0.000
253	A	264	GLY	0	0.027	0.011	13.184	-1.052	-1.052	0.000	0.000	0.000	0.000
254	A	265	MET	0	-0.090	-0.037	14.869	0.618	0.618	0.000	0.000	0.000	0.000
255	A	266	LEU	0	-0.016	-0.009	9.616	-0.483	-0.483	0.000	0.000	0.000	0.000
256	A	267	ASP	-1	-0.824	-0.894	10.187	-28.139	-28.139	0.000	0.000	0.000	0.000
257	A	268	TYR	0	0.007	0.001	11.534	-0.243	-0.243	0.000	0.000	0.000	0.000
258	A	269	LEU	0	-0.025	-0.010	11.399	0.539	0.539	0.000	0.000	0.000	0.000
259	A	270	ALA	0	0.024	0.018	7.663	-0.966	-0.966	0.000	0.000	0.000	0.000
260	A	271	GLU	-1	-1.022	-1.015	9.230	-20.870	-20.870	0.000	0.000	0.000	0.000
261	A	272	ASN	0	-0.061	-0.025	12.048	2.268	2.268	0.000	0.000	0.000	0.000
262	A	273	SER	0	0.034	0.014	8.377	0.806	0.806	0.000	0.000	0.000	0.000
263	A	274	ASP	-1	-0.948	-0.960	10.355	-20.914	-20.914	0.000	0.000	0.000	0.000
264	A	275	VAL	0	-0.056	-0.024	12.909	1.242	1.242	0.000	0.000	0.000	0.000
265	A	276	TRP	0	-0.039	-0.042	11.379	0.701	0.701	0.000	0.000	0.000	0.000
266	A	277	LEU	0	0.060	0.028	9.294	-2.767	-2.767	0.000	0.000	0.000	0.000
267	A	278	GLY	0	0.037	0.003	7.786	-4.896	-4.896	0.000	0.000	0.000	0.000
268	A	279	ALA	0	-0.040	-0.009	8.706	3.875	3.875	0.000	0.000	0.000	0.000
269	A	280	SER	0	-0.040	-0.020	10.081	-2.283	-2.283	0.000	0.000	0.000	0.000
270	A	281	TRP	0	0.040	0.012	12.832	1.188	1.188	0.000	0.000	0.000	0.000
271	A	282	TRP	0	-0.005	0.007	15.091	0.332	0.332	0.000	0.000	0.000	0.000
272	A	283	SER	0	0.042	-0.009	18.705	0.357	0.357	0.000	0.000	0.000	0.000
273	A	284	ALA	0	-0.032	0.037	18.064	0.472	0.472	0.000	0.000	0.000	0.000
274	A	285	GLY	0	0.104	0.047	19.887	0.392	0.392	0.000	0.000	0.000	0.000
275	A	286	PRO	0	-0.031	-0.019	22.991	0.256	0.256	0.000	0.000	0.000	0.000
276	A	287	TRP	0	-0.071	-0.038	26.202	0.392	0.392	0.000	0.000	0.000	0.000
277	A	288	TRP	0	0.003	0.005	22.819	0.711	0.711	0.000	0.000	0.000	0.000
278	A	289	GLN	0	-0.084	-0.036	26.886	0.466	0.466	0.000	0.000	0.000	0.000
279	A	290	ASP	-1	-0.921	-0.966	26.635	-10.920	-10.920	0.000	0.000	0.000	0.000
280	A	291	TYR	0	0.021	0.007	23.236	0.053	0.053	0.000	0.000	0.000	0.000
281	A	292	ILE	0	-0.017	-0.015	24.998	-0.440	-0.440	0.000	0.000	0.000	0.000
282	A	293	TYR	0	-0.016	-0.012	20.493	-0.318	-0.318	0.000	0.000	0.000	0.000
283	A	294	SER	0	-0.035	0.000	20.448	-0.944	-0.944	0.000	0.000	0.000	0.000
284	A	295	MET	0	0.011	0.004	14.798	-0.184	-0.184	0.000	0.000	0.000	0.000
285	A	296	GLU	-1	-0.803	-0.911	18.470	-15.280	-15.280	0.000	0.000	0.000	0.000
286	A	297	PRO	0	-0.039	0.018	19.149	0.385	0.385	0.000	0.000	0.000	0.000
287	A	298	PRO	0	-0.104	-0.077	21.293	0.613	0.613	0.000	0.000	0.000	0.000
288	A	299	ASN	0	0.011	-0.015	22.370	-0.344	-0.344	0.000	0.000	0.000	0.000
289	A	300	GLY	0	0.027	0.041	22.293	0.543	0.543	0.000	0.000	0.000	0.000
290	A	301	ILE	0	-0.017	-0.020	21.576	-0.492	-0.492	0.000	0.000	0.000	0.000
291	A	302	ALA	0	0.026	0.013	17.916	-0.120	-0.120	0.000	0.000	0.000	0.000
292	A	303	TYR	0	-0.009	-0.007	17.031	-0.972	-0.972	0.000	0.000	0.000	0.000
293	A	304	GLU	-1	-0.972	-0.994	17.622	-14.823	-14.823	0.000	0.000	0.000	0.000
294	A	305	SER	0	-0.104	-0.048	19.021	-0.205	-0.205	0.000	0.000	0.000	0.000
295	A	306	TYR	0	0.053	-0.007	14.781	-0.522	-0.522	0.000	0.000	0.000	0.000
296	A	307	LEU	0	-0.013	0.021	12.070	-1.766	-1.766	0.000	0.000	0.000	0.000
297	A	308	SER	0	0.000	-0.005	11.525	-2.240	-2.240	0.000	0.000	0.000	0.000
298	A	309	ILE	0	-0.009	0.009	11.233	-1.356	-1.356	0.000	0.000	0.000	0.000
299	A	310	LEU	0	-0.029	-0.016	9.247	-2.540	-2.540	0.000	0.000	0.000	0.000
300	A	311	GLU	-1	-0.859	-0.946	7.145	-31.785	-31.785	0.000	0.000	0.000	0.000
301	A	312	THR	0	-0.140	-0.074	5.979	-6.318	-6.318	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:SER)