FMO DATABASE

FMODB ID: 2M9ZR

Calculation Name: 3VOF-A-Xray547

Preferred Name:

Target Type:

Ligand Name: beta-d-glucopyranose

Ligand 3-letter code: BGC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3VOF

Chain ID: A

ChEMBL ID:

UniProt ID: B7X9Z2

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	370
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6299948.994438
FMO2-HF: Nuclear repulsion	6157126.445653
FMO2-HF: Total energy	-142822.548785
FMO2-MP2: Total energy	-143245.202365

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:12:SER)

Summations of interaction energy for fragment #1(A:12: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.
-243.378	-241.519	7.802	-4.021	-5.639	0.008

Interaction energy analysis for fragmet #1(A:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.858 / q_NPA : 0.932

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	14	ASN	0	0.053	0.023	3.859	0.321	1.991	-0.010	-0.726	-0.934	-0.001
176	A	188	ASP	-1	-0.864	-0.918	3.079	-63.145	-61.559	0.027	-0.847	-0.765	-0.008
215	A	227	THR	0	-0.049	-0.041	3.992	0.086	0.201	-0.001	-0.024	-0.091	0.000
217	A	229	ARG	1	0.729	0.834	1.943	31.272	29.694	7.787	-2.410	-3.798	0.017
218	A	230	GLY	0	-0.005	-0.014	4.005	0.485	0.551	-0.001	-0.014	-0.051	0.000
4	A	15	PRO	0	0.019	0.020	5.119	1.071	1.071	0.000	0.000	0.000	0.000
5	A	16	TYR	0	0.043	0.006	7.619	1.824	1.824	0.000	0.000	0.000	0.000
6	A	17	ILE	0	-0.059	-0.025	9.980	1.969	1.969	0.000	0.000	0.000	0.000
7	A	18	GLY	0	-0.029	-0.020	11.193	-1.250	-1.250	0.000	0.000	0.000	0.000
8	A	19	ARG	1	0.843	0.923	8.134	29.780	29.780	0.000	0.000	0.000	0.000
9	A	20	SER	0	0.011	-0.013	14.650	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	21	PRO	0	-0.047	-0.031	14.697	-0.195	-0.195	0.000	0.000	0.000	0.000
11	A	22	LEU	0	0.018	0.014	16.581	0.727	0.727	0.000	0.000	0.000	0.000
12	A	23	VAL	0	0.003	0.004	19.165	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	24	ILE	0	-0.015	0.003	19.863	0.203	0.203	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.907	0.927	23.733	11.470	11.470	0.000	0.000	0.000	0.000
15	A	26	SER	0	0.049	0.025	26.900	0.184	0.184	0.000	0.000	0.000	0.000
16	A	27	TYR	0	-0.064	-0.049	25.667	0.157	0.157	0.000	0.000	0.000	0.000
17	A	28	ALA	0	0.029	0.004	27.830	0.295	0.295	0.000	0.000	0.000	0.000
18	A	29	GLU	-1	-0.908	-0.958	29.696	-9.266	-9.266	0.000	0.000	0.000	0.000
19	A	30	LYS	1	0.849	0.919	28.673	10.324	10.324	0.000	0.000	0.000	0.000
20	A	31	LEU	0	-0.002	-0.004	28.958	0.265	0.265	0.000	0.000	0.000	0.000
21	A	32	GLU	-1	-0.848	-0.912	33.153	-8.284	-8.284	0.000	0.000	0.000	0.000
22	A	33	GLU	-1	-0.931	-0.969	36.336	-7.594	-7.594	0.000	0.000	0.000	0.000
23	A	34	THR	0	-0.018	-0.026	34.651	0.099	0.099	0.000	0.000	0.000	0.000
24	A	35	ILE	0	-0.030	-0.008	34.978	0.123	0.123	0.000	0.000	0.000	0.000
25	A	36	ALA	0	0.043	0.027	38.377	0.186	0.186	0.000	0.000	0.000	0.000
26	A	37	TYR	0	-0.041	-0.017	40.082	0.269	0.269	0.000	0.000	0.000	0.000
27	A	38	PHE	0	-0.021	-0.023	36.624	0.170	0.170	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.893	-0.945	41.968	-7.130	-7.130	0.000	0.000	0.000	0.000
29	A	40	ALA	0	-0.070	-0.029	44.238	0.190	0.190	0.000	0.000	0.000	0.000
30	A	41	GLN	0	-0.098	-0.047	44.626	0.251	0.251	0.000	0.000	0.000	0.000
31	A	42	GLY	0	-0.018	0.007	46.737	0.114	0.114	0.000	0.000	0.000	0.000
32	A	43	ASP	-1	-0.869	-0.915	42.138	-7.344	-7.344	0.000	0.000	0.000	0.000
33	A	44	GLU	-1	-0.843	-0.956	41.939	-7.116	-7.116	0.000	0.000	0.000	0.000
34	A	45	LEU	0	-0.058	-0.007	39.208	-0.175	-0.175	0.000	0.000	0.000	0.000
35	A	46	ASN	0	-0.016	-0.042	37.695	-0.453	-0.453	0.000	0.000	0.000	0.000
36	A	47	ALA	0	0.045	0.046	37.057	-0.255	-0.255	0.000	0.000	0.000	0.000
37	A	48	ALA	0	0.050	0.021	36.915	-0.223	-0.223	0.000	0.000	0.000	0.000
38	A	49	ARG	1	0.806	0.897	34.118	8.028	8.028	0.000	0.000	0.000	0.000
39	A	50	THR	0	-0.002	-0.016	32.656	-0.360	-0.360	0.000	0.000	0.000	0.000
40	A	51	ARG	1	0.869	0.921	32.238	8.156	8.156	0.000	0.000	0.000	0.000
41	A	52	THR	0	-0.050	-0.034	29.322	-0.177	-0.177	0.000	0.000	0.000	0.000
42	A	53	VAL	0	-0.055	-0.024	27.831	-0.437	-0.437	0.000	0.000	0.000	0.000
43	A	54	GLN	0	-0.065	-0.044	27.428	-0.371	-0.371	0.000	0.000	0.000	0.000
44	A	55	GLY	0	-0.016	0.001	26.994	-0.177	-0.177	0.000	0.000	0.000	0.000
45	A	56	ILE	0	-0.070	-0.031	22.761	-0.473	-0.473	0.000	0.000	0.000	0.000
46	A	57	PRO	0	-0.031	0.000	18.887	0.105	0.105	0.000	0.000	0.000	0.000
47	A	58	THR	0	-0.008	-0.013	20.068	-0.287	-0.287	0.000	0.000	0.000	0.000
48	A	59	PHE	0	0.005	-0.012	13.023	-0.532	-0.532	0.000	0.000	0.000	0.000
49	A	60	ALA	0	0.017	0.013	18.736	0.733	0.733	0.000	0.000	0.000	0.000
50	A	61	TRP	0	-0.051	-0.045	19.416	-0.692	-0.692	0.000	0.000	0.000	0.000
51	A	62	ILE	0	0.013	0.006	19.679	0.582	0.582	0.000	0.000	0.000	0.000
52	A	63	SER	0	0.035	0.011	22.198	-0.260	-0.260	0.000	0.000	0.000	0.000
53	A	64	ASP	-1	-0.826	-0.874	24.681	-10.096	-10.096	0.000	0.000	0.000	0.000
54	A	65	SER	0	0.012	-0.052	25.759	-0.476	-0.476	0.000	0.000	0.000	0.000
55	A	66	ALA	0	-0.036	-0.004	27.493	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	67	THR	0	-0.007	-0.017	24.331	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	68	ILE	0	-0.030	0.000	23.223	-0.394	-0.394	0.000	0.000	0.000	0.000
58	A	69	ASP	-1	-0.869	-0.917	24.497	-10.751	-10.751	0.000	0.000	0.000	0.000
59	A	70	THR	0	-0.080	-0.056	24.622	0.005	0.005	0.000	0.000	0.000	0.000
60	A	71	ILE	0	0.008	0.008	19.775	-0.205	-0.205	0.000	0.000	0.000	0.000
61	A	72	GLN	0	-0.002	-0.003	21.994	-0.507	-0.507	0.000	0.000	0.000	0.000
62	A	73	PRO	0	-0.023	-0.018	24.123	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	74	LEU	0	0.015	0.016	20.155	0.006	0.006	0.000	0.000	0.000	0.000
64	A	75	ILE	0	-0.007	0.001	19.048	-0.390	-0.390	0.000	0.000	0.000	0.000
65	A	76	ALA	0	0.029	0.009	21.445	-0.146	-0.146	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.844	-0.901	24.264	-11.551	-11.551	0.000	0.000	0.000	0.000
67	A	78	ALA	0	0.014	0.008	19.358	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	79	VAL	0	-0.031	-0.016	20.534	-0.305	-0.305	0.000	0.000	0.000	0.000
69	A	80	ALA	0	-0.017	-0.004	22.236	0.140	0.140	0.000	0.000	0.000	0.000
70	A	81	HIS	0	-0.014	-0.011	21.672	0.611	0.611	0.000	0.000	0.000	0.000
71	A	82	GLN	0	0.010	0.023	17.410	-0.427	-0.427	0.000	0.000	0.000	0.000
72	A	83	GLU	-1	-0.911	-0.963	21.663	-12.849	-12.849	0.000	0.000	0.000	0.000
73	A	84	ALA	0	-0.056	-0.016	24.307	0.409	0.409	0.000	0.000	0.000	0.000
74	A	85	SER	0	-0.040	-0.034	23.202	0.145	0.145	0.000	0.000	0.000	0.000
75	A	86	GLY	0	-0.044	-0.016	22.301	0.135	0.135	0.000	0.000	0.000	0.000
76	A	87	GLU	-1	-0.894	-0.925	19.586	-14.521	-14.521	0.000	0.000	0.000	0.000
77	A	88	GLN	0	-0.039	-0.023	14.527	0.414	0.414	0.000	0.000	0.000	0.000
78	A	89	VAL	0	0.030	0.014	16.113	-0.414	-0.414	0.000	0.000	0.000	0.000
79	A	90	LEU	0	-0.093	-0.035	10.132	-1.355	-1.355	0.000	0.000	0.000	0.000
80	A	91	VAL	0	0.032	0.006	13.968	1.104	1.104	0.000	0.000	0.000	0.000
81	A	92	GLN	0	0.014	0.021	13.815	-2.089	-2.089	0.000	0.000	0.000	0.000
82	A	93	LEU	0	0.026	0.017	14.367	1.135	1.135	0.000	0.000	0.000	0.000
83	A	94	VAL	0	-0.015	-0.005	14.915	-0.980	-0.980	0.000	0.000	0.000	0.000
84	A	95	ILE	0	-0.007	0.012	15.339	0.649	0.649	0.000	0.000	0.000	0.000
85	A	96	TYR	0	0.003	-0.029	18.143	-0.308	-0.308	0.000	0.000	0.000	0.000
86	A	97	ASN	0	-0.057	-0.049	21.096	0.889	0.889	0.000	0.000	0.000	0.000
87	A	98	LEU	0	-0.005	0.020	20.716	0.277	0.277	0.000	0.000	0.000	0.000
88	A	99	PRO	0	-0.036	-0.013	24.048	0.361	0.361	0.000	0.000	0.000	0.000
89	A	100	ASP	-1	-0.823	-0.939	27.504	-9.441	-9.441	0.000	0.000	0.000	0.000
90	A	101	ARG	1	0.795	0.905	24.282	11.007	11.007	0.000	0.000	0.000	0.000
91	A	102	ALA	0	0.047	0.026	26.079	0.403	0.403	0.000	0.000	0.000	0.000
92	A	103	CYS	0	-0.049	-0.005	27.530	0.053	0.053	0.000	0.000	0.000	0.000
93	A	104	ALA	0	0.005	-0.010	29.153	0.341	0.341	0.000	0.000	0.000	0.000
94	A	105	ALA	0	-0.039	-0.003	30.381	0.245	0.245	0.000	0.000	0.000	0.000
95	A	106	LYS	1	0.888	0.942	32.244	7.733	7.733	0.000	0.000	0.000	0.000
96	A	107	ALA	0	0.006	0.007	31.593	-0.063	-0.063	0.000	0.000	0.000	0.000
97	A	108	SER	0	0.068	0.031	27.342	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	109	ASP	-1	-0.803	-0.850	28.534	-9.590	-9.590	0.000	0.000	0.000	0.000
99	A	110	GLY	0	0.046	0.020	28.705	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	GLU	-1	-0.790	-0.856	28.407	-9.981	-9.981	0.000	0.000	0.000	0.000
101	A	112	PHE	0	-0.022	-0.005	25.947	0.356	0.356	0.000	0.000	0.000	0.000
102	A	113	HIS	1	0.858	0.905	30.315	8.938	8.938	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.037	-0.024	28.637	-0.055	-0.055	0.000	0.000	0.000	0.000
104	A	115	ASP	-1	-0.937	-0.960	32.464	-8.297	-8.297	0.000	0.000	0.000	0.000
105	A	116	ASP	-1	-0.897	-0.951	35.119	-8.281	-8.281	0.000	0.000	0.000	0.000
106	A	117	ASP	-1	-0.835	-0.922	33.301	-9.552	-9.552	0.000	0.000	0.000	0.000
107	A	118	GLY	0	0.027	0.015	30.361	-0.278	-0.278	0.000	0.000	0.000	0.000
108	A	119	ALA	0	0.027	0.007	27.052	-0.375	-0.375	0.000	0.000	0.000	0.000
109	A	120	ASN	0	-0.075	-0.050	26.606	-0.734	-0.734	0.000	0.000	0.000	0.000
110	A	121	LYS	1	0.793	0.907	27.831	8.670	8.670	0.000	0.000	0.000	0.000
111	A	122	TYR	0	-0.036	-0.028	19.811	-0.304	-0.304	0.000	0.000	0.000	0.000
112	A	123	ARG	1	0.912	0.958	23.170	12.152	12.152	0.000	0.000	0.000	0.000
113	A	124	ALA	0	0.034	0.024	23.562	-0.386	-0.386	0.000	0.000	0.000	0.000
114	A	125	TYR	0	-0.039	-0.037	20.906	-0.271	-0.271	0.000	0.000	0.000	0.000
115	A	126	VAL	0	0.004	0.005	18.272	-0.346	-0.346	0.000	0.000	0.000	0.000
116	A	127	ASP	-1	-0.839	-0.898	20.228	-13.780	-13.780	0.000	0.000	0.000	0.000
117	A	128	ARG	1	0.820	0.898	22.157	10.964	10.964	0.000	0.000	0.000	0.000
118	A	129	ILE	0	0.036	0.024	17.552	-0.208	-0.208	0.000	0.000	0.000	0.000
119	A	130	VAL	0	-0.011	-0.011	16.796	-0.589	-0.589	0.000	0.000	0.000	0.000
120	A	131	ALA	0	-0.031	0.008	18.563	-0.462	-0.462	0.000	0.000	0.000	0.000
121	A	132	GLU	-1	-0.879	-0.931	20.942	-12.629	-12.629	0.000	0.000	0.000	0.000
122	A	133	LEU	0	-0.014	-0.005	14.669	-0.169	-0.169	0.000	0.000	0.000	0.000
123	A	134	SER	0	-0.058	-0.050	16.531	-1.674	-1.674	0.000	0.000	0.000	0.000
124	A	135	THR	0	-0.002	-0.008	18.843	0.381	0.381	0.000	0.000	0.000	0.000
125	A	136	ALA	0	0.008	-0.010	19.673	-0.592	-0.592	0.000	0.000	0.000	0.000
126	A	137	ASP	-1	-0.831	-0.917	20.617	-13.296	-13.296	0.000	0.000	0.000	0.000
127	A	138	ALA	0	0.013	0.004	17.383	-0.502	-0.502	0.000	0.000	0.000	0.000
128	A	139	ASP	-1	-0.942	-0.979	15.447	-19.258	-19.258	0.000	0.000	0.000	0.000
129	A	140	LYS	1	0.708	0.865	15.493	12.740	12.740	0.000	0.000	0.000	0.000
130	A	141	LEU	0	-0.032	0.016	15.376	-0.262	-0.262	0.000	0.000	0.000	0.000
131	A	142	HIS	0	-0.046	-0.031	6.722	1.295	1.295	0.000	0.000	0.000	0.000
132	A	143	PHE	0	-0.004	0.002	10.685	1.834	1.834	0.000	0.000	0.000	0.000
133	A	144	SER	0	-0.020	-0.020	9.274	-3.400	-3.400	0.000	0.000	0.000	0.000
134	A	145	ILE	0	0.021	0.002	9.821	1.970	1.970	0.000	0.000	0.000	0.000
135	A	146	VAL	0	-0.003	0.004	10.876	-1.359	-1.359	0.000	0.000	0.000	0.000
136	A	147	LEU	0	-0.044	-0.028	11.724	0.913	0.913	0.000	0.000	0.000	0.000
137	A	148	GLU	-1	-0.701	-0.843	14.776	-13.649	-13.649	0.000	0.000	0.000	0.000
138	A	149	PRO	0	0.023	0.024	17.744	0.091	0.091	0.000	0.000	0.000	0.000
139	A	150	ASP	-1	-0.855	-0.921	19.697	-10.817	-10.817	0.000	0.000	0.000	0.000
140	A	151	SER	0	0.021	-0.004	19.058	0.296	0.296	0.000	0.000	0.000	0.000
141	A	152	LEU	0	0.021	-0.016	17.098	0.580	0.580	0.000	0.000	0.000	0.000
142	A	153	GLY	0	0.048	0.026	21.062	0.243	0.243	0.000	0.000	0.000	0.000
143	A	154	ASN	0	-0.025	-0.035	22.654	0.823	0.823	0.000	0.000	0.000	0.000
144	A	155	MET	0	-0.058	-0.033	23.666	0.270	0.270	0.000	0.000	0.000	0.000
145	A	156	VAL	0	-0.057	-0.003	22.349	0.164	0.164	0.000	0.000	0.000	0.000
146	A	157	THR	0	-0.007	-0.006	25.546	0.204	0.204	0.000	0.000	0.000	0.000
147	A	158	ASN	0	-0.036	-0.018	28.341	0.553	0.553	0.000	0.000	0.000	0.000
148	A	159	MET	0	0.024	0.028	28.611	0.109	0.109	0.000	0.000	0.000	0.000
149	A	160	HIS	0	-0.017	0.006	31.111	0.137	0.137	0.000	0.000	0.000	0.000
150	A	161	VAL	0	0.003	0.006	32.439	0.344	0.344	0.000	0.000	0.000	0.000
151	A	162	PRO	0	0.002	-0.013	33.235	-0.221	-0.221	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.863	0.949	30.865	9.332	9.332	0.000	0.000	0.000	0.000
153	A	165	GLN	0	-0.014	-0.014	29.356	-0.152	-0.152	0.000	0.000	0.000	0.000
154	A	166	GLY	0	-0.032	-0.016	31.260	-0.088	-0.088	0.000	0.000	0.000	0.000
155	A	167	ALA	0	0.032	0.012	27.618	-0.127	-0.127	0.000	0.000	0.000	0.000
156	A	168	ALA	0	0.006	0.000	25.870	-0.453	-0.453	0.000	0.000	0.000	0.000
157	A	169	THR	0	-0.045	-0.021	24.639	-0.487	-0.487	0.000	0.000	0.000	0.000
158	A	170	ALA	0	0.077	0.036	24.129	-0.485	-0.485	0.000	0.000	0.000	0.000
159	A	171	TYR	0	-0.021	-0.033	22.239	-0.564	-0.564	0.000	0.000	0.000	0.000
160	A	172	LYS	1	0.840	0.919	19.804	12.119	12.119	0.000	0.000	0.000	0.000
161	A	173	GLU	-1	-0.927	-0.974	19.312	-12.745	-12.745	0.000	0.000	0.000	0.000
162	A	174	GLY	0	0.018	0.008	20.234	-0.448	-0.448	0.000	0.000	0.000	0.000
163	A	175	ILE	0	0.036	0.026	15.041	-0.665	-0.665	0.000	0.000	0.000	0.000
164	A	176	ALA	0	0.007	0.004	15.547	-1.197	-1.197	0.000	0.000	0.000	0.000
165	A	177	TYR	0	-0.056	-0.075	15.751	-0.951	-0.951	0.000	0.000	0.000	0.000
166	A	178	THR	0	0.000	-0.005	14.820	-0.344	-0.344	0.000	0.000	0.000	0.000
167	A	179	ILE	0	-0.018	-0.016	10.249	-1.044	-1.044	0.000	0.000	0.000	0.000
168	A	180	ALA	0	-0.032	-0.012	12.122	-1.705	-1.705	0.000	0.000	0.000	0.000
169	A	181	SER	0	-0.009	-0.007	14.127	-0.201	-0.201	0.000	0.000	0.000	0.000
170	A	182	LEU	0	-0.016	0.001	11.975	0.304	0.304	0.000	0.000	0.000	0.000
171	A	183	GLN	0	-0.057	-0.030	8.503	-5.228	-5.228	0.000	0.000	0.000	0.000
172	A	184	LYS	1	0.930	0.960	9.900	21.535	21.535	0.000	0.000	0.000	0.000
173	A	185	PRO	0	-0.051	-0.027	7.228	-2.869	-2.869	0.000	0.000	0.000	0.000
174	A	186	ASN	0	-0.004	-0.005	7.303	-4.214	-4.214	0.000	0.000	0.000	0.000
175	A	187	ILE	0	0.026	0.011	8.381	2.542	2.542	0.000	0.000	0.000	0.000
177	A	189	LEU	0	-0.004	0.003	5.855	4.213	4.213	0.000	0.000	0.000	0.000
178	A	190	TYR	0	-0.027	-0.055	6.837	-2.961	-2.961	0.000	0.000	0.000	0.000
179	A	191	ILE	0	0.032	0.014	9.542	1.418	1.418	0.000	0.000	0.000	0.000
180	A	192	ASP	-1	-0.861	-0.929	12.586	-15.287	-15.287	0.000	0.000	0.000	0.000
181	A	193	ALA	0	0.020	0.000	15.232	0.208	0.208	0.000	0.000	0.000	0.000
182	A	194	ALA	0	0.027	0.022	16.981	0.511	0.511	0.000	0.000	0.000	0.000
183	A	195	HIS	0	0.045	0.025	19.472	-0.489	-0.489	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.048	0.011	21.546	0.149	0.149	0.000	0.000	0.000	0.000
185	A	197	GLY	0	0.020	-0.020	22.918	0.242	0.242	0.000	0.000	0.000	0.000
186	A	198	TRP	0	-0.099	-0.042	23.866	0.234	0.234	0.000	0.000	0.000	0.000
187	A	199	LEU	0	0.003	-0.018	19.943	0.308	0.308	0.000	0.000	0.000	0.000
188	A	200	GLY	0	0.015	0.002	22.085	-0.310	-0.310	0.000	0.000	0.000	0.000
189	A	201	TRP	0	-0.011	-0.001	22.957	0.174	0.174	0.000	0.000	0.000	0.000
190	A	202	ASN	0	0.026	-0.005	25.435	-0.510	-0.510	0.000	0.000	0.000	0.000
191	A	203	ASP	-1	-0.925	-0.959	25.517	-10.360	-10.360	0.000	0.000	0.000	0.000
192	A	204	ASN	0	-0.025	-0.017	24.187	0.063	0.063	0.000	0.000	0.000	0.000
193	A	205	LEU	0	-0.024	0.017	20.644	-0.592	-0.592	0.000	0.000	0.000	0.000
194	A	206	ARG	1	0.881	0.952	19.013	13.481	13.481	0.000	0.000	0.000	0.000
195	A	207	PRO	0	0.066	0.039	21.002	-0.586	-0.586	0.000	0.000	0.000	0.000
196	A	208	SER	0	0.025	-0.008	19.087	-0.256	-0.256	0.000	0.000	0.000	0.000
197	A	209	ALA	0	-0.019	-0.010	16.484	-0.749	-0.749	0.000	0.000	0.000	0.000
198	A	210	GLU	-1	-0.945	-0.976	16.701	-14.017	-14.017	0.000	0.000	0.000	0.000
199	A	211	ILE	0	0.017	0.018	18.621	-0.380	-0.380	0.000	0.000	0.000	0.000
200	A	212	PHE	0	0.020	0.015	13.841	-0.368	-0.368	0.000	0.000	0.000	0.000
201	A	213	LYS	1	0.793	0.902	12.298	19.261	19.261	0.000	0.000	0.000	0.000
202	A	214	GLU	-1	-0.826	-0.897	15.018	-13.777	-13.777	0.000	0.000	0.000	0.000
203	A	215	THR	0	-0.022	-0.027	15.380	0.185	0.185	0.000	0.000	0.000	0.000
204	A	216	LEU	0	-0.006	0.004	9.151	-0.597	-0.597	0.000	0.000	0.000	0.000
205	A	217	ASP	-1	-0.861	-0.942	13.109	-20.476	-20.476	0.000	0.000	0.000	0.000
206	A	218	LEU	0	-0.013	-0.008	15.235	0.277	0.277	0.000	0.000	0.000	0.000
207	A	219	ALA	0	0.016	0.008	12.930	0.287	0.287	0.000	0.000	0.000	0.000
208	A	220	ARG	1	0.819	0.911	9.185	26.828	26.828	0.000	0.000	0.000	0.000
209	A	221	GLN	0	-0.063	-0.026	14.186	0.584	0.584	0.000	0.000	0.000	0.000
210	A	222	ILE	0	-0.049	0.000	17.115	0.681	0.681	0.000	0.000	0.000	0.000
211	A	223	THR	0	-0.006	-0.014	13.036	0.895	0.895	0.000	0.000	0.000	0.000
212	A	224	PRO	0	0.010	-0.001	13.621	-1.440	-1.440	0.000	0.000	0.000	0.000
213	A	225	ASN	0	-0.100	-0.062	9.898	-1.094	-1.094	0.000	0.000	0.000	0.000
214	A	226	ALA	0	0.037	0.043	8.964	-3.471	-3.471	0.000	0.000	0.000	0.000
216	A	228	VAL	0	0.023	0.024	6.506	1.762	1.762	0.000	0.000	0.000	0.000
219	A	231	LEU	0	-0.042	-0.006	7.501	1.128	1.128	0.000	0.000	0.000	0.000
220	A	232	ALA	0	0.012	0.005	10.978	-0.722	-0.722	0.000	0.000	0.000	0.000
221	A	233	ILE	0	-0.026	-0.003	13.402	0.680	0.680	0.000	0.000	0.000	0.000
222	A	234	ASN	0	-0.007	-0.030	16.772	0.330	0.330	0.000	0.000	0.000	0.000
223	A	235	VAL	0	0.024	0.027	16.843	0.501	0.501	0.000	0.000	0.000	0.000
224	A	236	SER	0	-0.020	-0.006	19.850	0.476	0.476	0.000	0.000	0.000	0.000
225	A	237	ASN	0	-0.008	0.016	22.999	0.771	0.771	0.000	0.000	0.000	0.000
226	A	238	TYR	0	-0.015	-0.017	24.894	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	239	ASN	0	-0.034	-0.009	23.693	0.735	0.735	0.000	0.000	0.000	0.000
228	A	240	PRO	0	0.041	0.039	23.993	-0.452	-0.452	0.000	0.000	0.000	0.000
229	A	241	TYR	0	-0.024	-0.048	17.076	-0.408	-0.408	0.000	0.000	0.000	0.000
230	A	242	LYS	1	0.822	0.887	21.644	12.702	12.702	0.000	0.000	0.000	0.000
231	A	243	THR	0	-0.062	-0.049	24.784	0.301	0.301	0.000	0.000	0.000	0.000
232	A	244	ARG	1	0.857	0.911	28.017	10.132	10.132	0.000	0.000	0.000	0.000
233	A	245	ALA	0	-0.050	-0.029	31.553	0.303	0.303	0.000	0.000	0.000	0.000
234	A	246	ARG	1	0.824	0.935	30.403	9.428	9.428	0.000	0.000	0.000	0.000
235	A	247	GLU	-1	-0.777	-0.879	31.999	-8.624	-8.624	0.000	0.000	0.000	0.000
236	A	248	ASP	-1	-0.862	-0.922	33.638	-7.987	-7.987	0.000	0.000	0.000	0.000
237	A	249	TYR	0	-0.057	-0.033	30.413	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	250	THR	0	-0.034	-0.040	29.540	-0.286	-0.286	0.000	0.000	0.000	0.000
239	A	251	GLU	-1	-0.825	-0.915	30.841	-9.121	-9.121	0.000	0.000	0.000	0.000
240	A	252	TRP	0	-0.085	-0.052	32.599	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	253	ASN	0	-0.021	0.003	26.048	-0.402	-0.402	0.000	0.000	0.000	0.000
242	A	254	ASN	0	-0.022	-0.024	25.216	0.245	0.245	0.000	0.000	0.000	0.000
243	A	255	ALA	0	-0.049	0.000	22.650	-0.247	-0.247	0.000	0.000	0.000	0.000
244	A	256	TYR	0	-0.016	-0.014	24.139	0.066	0.066	0.000	0.000	0.000	0.000
245	A	257	ASP	-1	-0.794	-0.864	23.535	-11.758	-11.758	0.000	0.000	0.000	0.000
246	A	258	GLU	-1	-0.694	-0.863	19.350	-13.648	-13.648	0.000	0.000	0.000	0.000
247	A	259	TRP	0	-0.050	-0.029	18.685	-0.564	-0.564	0.000	0.000	0.000	0.000
248	A	260	ASN	0	-0.035	-0.046	19.271	-0.523	-0.523	0.000	0.000	0.000	0.000
249	A	261	TYR	0	-0.039	-0.008	18.724	-0.126	-0.126	0.000	0.000	0.000	0.000
250	A	262	VAL	0	0.014	0.018	14.137	-0.396	-0.396	0.000	0.000	0.000	0.000
251	A	263	LYS	1	0.842	0.942	16.462	15.308	15.308	0.000	0.000	0.000	0.000
252	A	264	THR	0	-0.041	-0.025	18.711	0.152	0.152	0.000	0.000	0.000	0.000
253	A	265	LEU	0	0.020	0.001	15.864	0.022	0.022	0.000	0.000	0.000	0.000
254	A	266	THR	0	-0.017	-0.020	13.049	-0.958	-0.958	0.000	0.000	0.000	0.000
255	A	267	PRO	0	-0.002	-0.008	14.465	-0.870	-0.870	0.000	0.000	0.000	0.000
256	A	268	HIS	0	-0.021	-0.022	16.847	0.061	0.061	0.000	0.000	0.000	0.000
257	A	269	LEU	0	0.045	0.031	12.108	0.115	0.115	0.000	0.000	0.000	0.000
258	A	270	GLN	0	0.015	0.002	11.615	0.434	0.434	0.000	0.000	0.000	0.000
259	A	271	ALA	0	-0.068	-0.027	13.443	-0.218	-0.218	0.000	0.000	0.000	0.000
260	A	272	VAL	0	-0.008	0.009	14.506	0.673	0.673	0.000	0.000	0.000	0.000
261	A	273	GLY	0	-0.027	-0.013	12.011	-0.215	-0.215	0.000	0.000	0.000	0.000
262	A	274	PHE	0	0.032	-0.001	10.140	-1.730	-1.730	0.000	0.000	0.000	0.000
263	A	275	PRO	0	-0.041	-0.010	5.683	0.561	0.561	0.000	0.000	0.000	0.000
264	A	276	ALA	0	0.020	0.007	7.624	1.067	1.067	0.000	0.000	0.000	0.000
265	A	277	GLN	0	-0.093	-0.054	5.273	0.619	0.619	0.000	0.000	0.000	0.000
266	A	278	PHE	0	0.033	0.009	8.229	0.441	0.441	0.000	0.000	0.000	0.000
267	A	279	ILE	0	-0.012	0.014	9.765	-0.355	-0.355	0.000	0.000	0.000	0.000
268	A	280	VAL	0	0.009	-0.008	12.235	0.653	0.653	0.000	0.000	0.000	0.000
269	A	281	ASP	-1	-0.702	-0.847	16.062	-13.347	-13.347	0.000	0.000	0.000	0.000
270	A	282	GLN	0	-0.035	-0.035	18.794	0.783	0.783	0.000	0.000	0.000	0.000
271	A	283	GLY	0	0.043	0.019	21.884	0.488	0.488	0.000	0.000	0.000	0.000
272	A	284	ARG	1	0.784	0.857	23.707	10.896	10.896	0.000	0.000	0.000	0.000
273	A	285	SER	0	-0.011	-0.007	23.877	0.353	0.353	0.000	0.000	0.000	0.000
274	A	286	GLY	0	-0.017	0.002	26.379	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	287	ARG	1	0.844	0.927	28.804	8.315	8.315	0.000	0.000	0.000	0.000
276	A	288	GLU	-1	-0.723	-0.843	30.017	-9.917	-9.917	0.000	0.000	0.000	0.000
277	A	289	GLY	0	-0.004	-0.011	32.318	0.238	0.238	0.000	0.000	0.000	0.000
278	A	290	ILE	0	-0.105	-0.045	31.008	0.268	0.268	0.000	0.000	0.000	0.000
279	A	291	ARG	1	0.851	0.917	27.957	9.947	9.947	0.000	0.000	0.000	0.000
280	A	292	THR	0	-0.001	0.009	35.390	0.048	0.048	0.000	0.000	0.000	0.000
281	A	293	GLU	-1	-0.918	-0.964	35.057	-7.903	-7.903	0.000	0.000	0.000	0.000
282	A	294	TRP	0	0.014	0.027	26.379	0.016	0.016	0.000	0.000	0.000	0.000
283	A	295	GLY	0	-0.016	-0.001	29.876	-0.289	-0.289	0.000	0.000	0.000	0.000
284	A	296	GLN	0	-0.013	-0.008	31.747	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	297	TRP	0	0.028	-0.009	28.383	-0.286	-0.286	0.000	0.000	0.000	0.000
286	A	298	CYS	0	-0.061	-0.010	30.021	-0.309	-0.309	0.000	0.000	0.000	0.000
287	A	299	ASN	0	0.020	0.020	31.372	0.075	0.075	0.000	0.000	0.000	0.000
288	A	300	ILE	0	-0.002	0.004	31.594	0.306	0.306	0.000	0.000	0.000	0.000
289	A	301	ARG	1	0.932	0.963	33.586	7.319	7.319	0.000	0.000	0.000	0.000
290	A	302	ASN	0	-0.078	-0.048	35.916	0.025	0.025	0.000	0.000	0.000	0.000
291	A	303	ALA	0	0.040	0.036	30.247	-0.060	-0.060	0.000	0.000	0.000	0.000
292	A	304	GLY	0	0.019	0.011	30.594	0.194	0.194	0.000	0.000	0.000	0.000
293	A	305	PHE	0	0.007	-0.003	26.669	-0.296	-0.296	0.000	0.000	0.000	0.000
294	A	306	GLY	0	0.040	0.028	25.481	0.233	0.233	0.000	0.000	0.000	0.000
295	A	307	ILE	0	0.005	-0.008	21.785	0.080	0.080	0.000	0.000	0.000	0.000
296	A	308	ARG	1	0.825	0.915	22.491	10.628	10.628	0.000	0.000	0.000	0.000
297	A	309	PRO	0	-0.006	0.000	17.806	-0.361	-0.361	0.000	0.000	0.000	0.000
298	A	310	THR	0	0.001	0.004	17.393	0.017	0.017	0.000	0.000	0.000	0.000
299	A	311	THR	0	0.023	0.007	12.939	-0.198	-0.198	0.000	0.000	0.000	0.000
300	A	312	ASP	-1	-0.865	-0.921	15.233	-14.903	-14.903	0.000	0.000	0.000	0.000
301	A	313	GLN	0	0.034	0.006	13.427	1.194	1.194	0.000	0.000	0.000	0.000
302	A	314	ALA	0	-0.040	-0.012	17.968	0.373	0.373	0.000	0.000	0.000	0.000
303	A	315	ILE	0	-0.058	-0.026	20.428	0.633	0.633	0.000	0.000	0.000	0.000
304	A	316	VAL	0	-0.006	-0.004	14.477	0.294	0.294	0.000	0.000	0.000	0.000
305	A	317	ASP	-1	-0.829	-0.881	17.869	-13.968	-13.968	0.000	0.000	0.000	0.000
306	A	318	SER	0	0.013	-0.012	14.972	0.239	0.239	0.000	0.000	0.000	0.000
307	A	319	ALA	0	0.028	0.024	11.646	-0.631	-0.631	0.000	0.000	0.000	0.000
308	A	320	ASN	0	-0.038	-0.012	10.219	-0.851	-0.851	0.000	0.000	0.000	0.000
309	A	321	VAL	0	-0.001	0.007	10.672	-0.336	-0.336	0.000	0.000	0.000	0.000
310	A	322	ASP	-1	-0.744	-0.804	6.550	-33.539	-33.539	0.000	0.000	0.000	0.000
311	A	323	ALA	0	0.039	0.007	9.823	0.317	0.317	0.000	0.000	0.000	0.000
312	A	324	ILE	0	-0.012	0.013	13.158	0.106	0.106	0.000	0.000	0.000	0.000
313	A	325	VAL	0	0.002	-0.004	13.841	-0.163	-0.163	0.000	0.000	0.000	0.000
314	A	326	TRP	0	-0.004	-0.015	17.024	0.742	0.742	0.000	0.000	0.000	0.000
315	A	327	VAL	0	-0.002	0.001	16.305	-0.163	-0.163	0.000	0.000	0.000	0.000
316	A	328	LYS	1	0.859	0.933	18.996	10.862	10.862	0.000	0.000	0.000	0.000
317	A	329	PRO	0	-0.003	0.011	22.661	0.110	0.110	0.000	0.000	0.000	0.000
318	A	330	GLY	0	0.025	0.002	24.972	0.348	0.348	0.000	0.000	0.000	0.000
319	A	331	GLY	0	0.037	0.020	27.785	0.136	0.136	0.000	0.000	0.000	0.000
320	A	332	GLU	-1	-0.849	-0.904	26.634	-10.604	-10.604	0.000	0.000	0.000	0.000
321	A	333	SER	0	0.005	-0.011	29.551	-0.204	-0.204	0.000	0.000	0.000	0.000
322	A	334	ASP	-1	-0.800	-0.883	28.202	-10.474	-10.474	0.000	0.000	0.000	0.000
323	A	335	GLY	0	0.013	-0.030	30.304	-0.126	-0.126	0.000	0.000	0.000	0.000
324	A	336	THR	0	0.009	0.035	33.477	0.159	0.159	0.000	0.000	0.000	0.000
325	A	337	SER	0	0.016	0.002	37.172	0.082	0.082	0.000	0.000	0.000	0.000
326	A	338	ASP	-1	-0.891	-0.947	39.969	-6.664	-6.664	0.000	0.000	0.000	0.000
327	A	339	VAL	0	-0.004	-0.013	41.760	-0.102	-0.102	0.000	0.000	0.000	0.000
328	A	340	ASN	0	-0.055	-0.030	43.922	0.061	0.061	0.000	0.000	0.000	0.000
329	A	341	ALA	0	-0.002	0.020	39.997	0.008	0.008	0.000	0.000	0.000	0.000
330	A	342	VAL	0	-0.007	-0.020	38.370	-0.053	-0.053	0.000	0.000	0.000	0.000
331	A	343	ARG	1	0.823	0.909	30.855	9.037	9.037	0.000	0.000	0.000	0.000
332	A	344	PHE	0	-0.032	-0.005	36.114	-0.168	-0.168	0.000	0.000	0.000	0.000
333	A	345	ASP	-1	-0.813	-0.927	34.380	-8.629	-8.629	0.000	0.000	0.000	0.000
334	A	346	GLU	-1	-0.871	-0.943	36.989	-7.208	-7.208	0.000	0.000	0.000	0.000
335	A	347	ASN	0	0.004	0.006	33.105	-0.041	-0.041	0.000	0.000	0.000	0.000
336	A	349	ARG	1	0.831	0.903	36.578	7.139	7.139	0.000	0.000	0.000	0.000
337	A	350	SER	0	0.004	0.018	36.672	0.159	0.159	0.000	0.000	0.000	0.000
338	A	351	PRO	0	-0.011	-0.026	38.896	0.040	0.040	0.000	0.000	0.000	0.000
339	A	352	ALA	0	0.013	0.027	36.206	0.103	0.103	0.000	0.000	0.000	0.000
340	A	353	SER	0	0.014	0.024	35.653	-0.144	-0.144	0.000	0.000	0.000	0.000
341	A	354	HIS	0	-0.120	-0.074	36.462	0.346	0.346	0.000	0.000	0.000	0.000
342	A	355	VAL	0	0.014	0.016	38.120	-0.059	-0.059	0.000	0.000	0.000	0.000
343	A	356	PRO	0	-0.051	-0.044	40.960	0.136	0.136	0.000	0.000	0.000	0.000
344	A	357	ALA	0	0.043	0.023	36.400	-0.068	-0.068	0.000	0.000	0.000	0.000
345	A	358	PRO	0	0.028	0.027	35.512	0.147	0.147	0.000	0.000	0.000	0.000
346	A	359	GLU	-1	-0.778	-0.901	34.899	-8.437	-8.437	0.000	0.000	0.000	0.000
347	A	360	ALA	0	-0.034	0.001	29.957	-0.101	-0.101	0.000	0.000	0.000	0.000
348	A	361	GLY	0	-0.005	-0.003	28.952	-0.065	-0.065	0.000	0.000	0.000	0.000
349	A	362	GLU	-1	-0.945	-0.971	29.875	-8.786	-8.786	0.000	0.000	0.000	0.000
350	A	363	TRP	0	-0.027	-0.009	29.742	-0.324	-0.324	0.000	0.000	0.000	0.000
351	A	364	PHE	0	0.008	-0.013	33.826	0.256	0.256	0.000	0.000	0.000	0.000
352	A	365	ASN	0	0.060	0.043	35.037	-0.341	-0.341	0.000	0.000	0.000	0.000
353	A	366	GLU	-1	-0.854	-0.950	36.644	-7.686	-7.686	0.000	0.000	0.000	0.000
354	A	367	PHE	0	-0.081	-0.028	30.677	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	368	VAL	0	0.031	0.010	31.327	-0.125	-0.125	0.000	0.000	0.000	0.000
356	A	369	VAL	0	0.025	0.022	33.415	-0.086	-0.086	0.000	0.000	0.000	0.000
357	A	370	ASN	0	-0.017	-0.020	36.034	0.098	0.098	0.000	0.000	0.000	0.000
358	A	371	LEU	0	-0.010	0.032	29.016	-0.048	-0.048	0.000	0.000	0.000	0.000
359	A	372	VAL	0	-0.006	-0.001	32.025	-0.218	-0.218	0.000	0.000	0.000	0.000
360	A	373	ILE	0	-0.042	-0.007	33.719	0.015	0.015	0.000	0.000	0.000	0.000
361	A	374	ASN	0	-0.074	-0.047	33.990	0.200	0.200	0.000	0.000	0.000	0.000
362	A	375	ALA	0	0.001	0.016	30.742	-0.203	-0.203	0.000	0.000	0.000	0.000
363	A	376	ASN	0	-0.088	-0.034	29.800	0.259	0.259	0.000	0.000	0.000	0.000
364	A	377	PRO	0	0.036	-0.011	27.295	-0.340	-0.340	0.000	0.000	0.000	0.000
365	A	378	PRO	0	0.030	0.032	30.228	-0.129	-0.129	0.000	0.000	0.000	0.000
366	A	379	LEU	0	0.016	0.020	28.866	-0.277	-0.277	0.000	0.000	0.000	0.000
367	A	380	GLU	-1	-0.898	-0.944	31.864	-8.446	-8.446	0.000	0.000	0.000	0.000
368	A	381	PRO	0	-0.036	0.002	33.323	-0.188	-0.188	0.000	0.000	0.000	0.000
369	A	382	THR	0	-0.044	-0.042	32.805	-0.055	-0.055	0.000	0.000	0.000	0.000
370	A	383	TYR	-1	-0.835	-0.899	35.302	-7.912	-7.912	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:SER)