FMO DATABASE

FMODB ID: 4YR3N

Calculation Name: 1FQB-A-Xray547

Preferred Name: Maltose/maltodextrin-binding periplasmic protein

Target Type: SINGLE PROTEIN

Ligand Name: alpha-d-glucopyranose | sorbitol

Ligand 3-letter code: GLC | SOR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FQB

Chain ID: A

ChEMBL ID: CHEMBL4295571

UniProt ID: P0AEX9

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	-5943355.844782
FMO2-HF: Nuclear repulsion	5802590.257603
FMO2-HF: Total energy	-140765.58718
FMO2-MP2: Total energy	-141183.24412

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:ALA)

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

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.
-273.373	-274.904	20.878	-10.632	-8.713	-0.111

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.761 / q_NPA : 0.859

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	GLU	-1	-0.952	-0.961	3.929	-31.876	-30.879	-0.005	-0.488	-0.504	0.000
53	A	53	THR	0	-0.080	-0.042	4.389	5.307	5.348	-0.001	-0.005	-0.034	0.000
54	A	54	GLY	0	-0.010	0.007	3.376	-7.107	-6.685	0.013	-0.137	-0.298	-0.001
55	A	55	ASP	-1	-0.873	-0.947	1.851	-156.817	-160.166	20.867	-9.859	-7.658	-0.109
56	A	56	GLY	0	0.039	0.003	3.583	10.560	10.870	0.005	-0.140	-0.175	-0.001
269	A	269	ALA	0	0.000	-0.002	4.421	0.486	0.534	-0.001	-0.003	-0.044	0.000
4	A	4	GLU	-1	-0.915	-0.969	6.421	-23.735	-23.735	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.063	0.049	8.826	1.154	1.154	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.776	0.889	10.400	26.911	26.911	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.016	0.008	12.421	-0.871	-0.871	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.048	-0.018	9.946	1.259	1.259	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.010	0.008	12.284	-0.715	-0.715	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.063	-0.044	10.663	0.337	0.337	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.043	0.015	15.265	0.501	0.501	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.024	-0.007	19.018	-0.453	-0.453	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.001	-0.002	21.411	0.309	0.309	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.819	-0.910	23.775	-11.808	-11.808	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.908	0.957	23.976	12.427	12.427	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.054	0.044	25.762	-0.104	-0.104	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.009	-0.015	21.887	-0.339	-0.339	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.020	-0.017	23.338	-0.870	-0.870	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.049	0.020	25.853	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.021	-0.013	20.028	-0.078	-0.078	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.000	-0.002	22.378	-0.469	-0.469	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.914	-0.942	23.319	-10.670	-10.670	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.017	0.015	23.986	0.102	0.102	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.004	-0.011	21.404	-0.201	-0.201	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.953	0.972	22.029	11.035	11.035	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.761	0.863	24.471	10.883	10.883	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.062	0.032	17.955	0.149	0.149	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.902	-0.936	20.500	-15.710	-15.710	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.775	0.882	22.191	11.390	11.390	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.848	-0.926	25.483	-11.092	-11.092	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.025	-0.029	21.248	-0.118	-0.118	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.019	-0.002	21.469	-0.243	-0.243	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.039	-0.008	15.807	-0.764	-0.764	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.969	0.989	16.241	17.871	17.871	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.022	0.023	15.759	-1.514	-1.514	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.066	-0.032	14.165	0.299	0.299	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.023	0.020	15.408	-1.017	-1.017	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.897	-0.939	12.864	-23.707	-23.707	0.000	0.000	0.000	0.000
39	A	39	HIS	1	0.919	0.956	16.835	14.858	14.858	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.013	0.005	14.164	1.034	1.034	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.884	-0.951	17.389	-14.635	-14.635	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.975	0.984	17.991	13.355	13.355	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.032	0.042	15.482	-0.899	-0.899	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.829	-0.925	15.098	-16.874	-16.874	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-1.004	-0.999	16.995	-15.902	-15.902	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.886	0.929	12.608	18.399	18.399	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.030	0.021	10.542	-2.093	-2.093	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.012	-0.015	10.610	-2.213	-2.213	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.050	-0.016	11.393	-1.067	-1.067	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.000	0.001	6.620	-1.192	-1.192	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.031	0.027	6.139	-6.132	-6.132	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.022	-0.008	7.595	-1.886	-1.886	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.036	-0.005	6.828	-2.708	-2.708	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.697	-0.819	9.178	-34.514	-34.514	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.020	-0.002	10.703	1.423	1.423	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.018	0.004	13.496	-0.147	-0.147	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.037	0.004	15.271	0.926	0.926	0.000	0.000	0.000	0.000
62	A	62	TRP	0	-0.028	-0.025	19.067	-0.144	-0.144	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.029	0.030	21.255	0.218	0.218	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.020	-0.003	22.879	-0.713	-0.713	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.918	-0.959	23.564	-12.629	-12.629	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.936	0.973	18.835	15.459	15.459	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.001	-0.016	18.337	-0.797	-0.797	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.044	0.036	19.606	-0.542	-0.542	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.003	0.000	20.440	-0.168	-0.168	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.031	-0.040	15.453	-0.570	-0.570	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.012	0.012	15.856	-1.006	-1.006	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.072	-0.035	17.900	-0.180	-0.180	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.045	-0.021	15.140	0.282	0.282	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.021	-0.002	14.050	-1.266	-1.266	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.003	-0.001	10.773	-1.274	-1.274	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.056	-0.013	11.646	-1.484	-1.484	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.005	-0.010	12.760	0.370	0.370	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.907	-0.961	14.436	-13.757	-13.757	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.049	-0.008	17.496	-0.454	-0.454	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.001	-0.012	19.369	0.788	0.788	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.030	0.048	21.888	0.317	0.317	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.832	-0.913	24.820	-10.747	-10.747	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.884	0.913	27.972	9.907	9.907	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.057	0.039	31.426	0.165	0.165	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.015	0.012	26.353	0.116	0.116	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.005	-0.016	27.374	0.476	0.476	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.901	-0.940	30.070	-9.142	-9.142	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.882	0.948	31.052	10.213	10.213	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.035	0.030	27.375	0.110	0.110	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.030	0.015	32.094	0.371	0.371	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.018	0.002	32.422	-0.326	-0.326	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.072	0.025	32.054	-0.293	-0.293	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.022	-0.029	29.288	-0.357	-0.357	0.000	0.000	0.000	0.000
94	A	94	TRP	0	-0.004	-0.035	24.475	-0.693	-0.693	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.832	-0.899	27.658	-10.222	-10.222	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.011	0.015	28.030	-0.235	-0.235	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.030	-0.003	23.038	-0.397	-0.397	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.789	0.894	23.224	10.314	10.314	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.019	0.002	21.523	0.212	0.212	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.046	-0.041	22.431	0.267	0.267	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.024	0.014	24.724	-0.092	-0.092	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.902	0.978	20.234	14.127	14.127	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.025	0.018	22.772	0.137	0.137	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.011	-0.010	18.336	-0.540	-0.540	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.003	-0.012	18.195	-0.990	-0.990	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.001	-0.035	19.131	0.456	0.456	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.014	-0.001	22.572	-0.262	-0.262	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.017	-0.007	22.835	0.092	0.092	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.015	-0.004	26.486	0.439	0.439	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.034	-0.021	28.883	-0.269	-0.269	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.915	-0.957	30.540	-10.226	-10.226	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.043	0.009	33.260	-0.085	-0.085	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.049	-0.007	36.249	0.109	0.109	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.025	0.008	39.133	0.102	0.102	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.014	-0.010	42.224	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.020	0.002	41.895	0.021	0.021	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.006	-0.009	46.398	0.053	0.053	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.073	0.027	50.116	0.024	0.024	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.897	0.934	50.380	6.500	6.500	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.893	-0.948	54.753	-5.717	-5.717	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.105	-0.052	55.128	0.126	0.126	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.023	-0.016	54.269	0.104	0.104	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.007	0.012	55.548	-0.102	-0.102	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.072	-0.040	56.060	-0.087	-0.087	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.016	0.017	52.114	0.067	0.067	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.001	0.003	53.734	0.031	0.031	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.963	0.970	53.235	5.618	5.618	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.081	-0.040	53.103	-0.075	-0.075	0.000	0.000	0.000	0.000
129	A	129	TRP	0	0.043	-0.008	47.010	0.041	0.041	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.800	-0.920	53.634	-5.848	-5.848	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.802	-0.872	57.055	-5.606	-5.606	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.005	0.008	52.447	0.083	0.083	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.010	-0.014	56.772	0.051	0.051	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.058	-0.023	59.337	0.086	0.086	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.077	0.035	56.650	0.048	0.048	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.743	-0.850	57.680	-5.589	-5.589	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.926	0.970	59.469	5.114	5.114	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.915	-0.958	62.845	-5.022	-5.022	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.017	-0.009	57.382	0.043	0.043	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.841	0.915	57.471	5.597	5.597	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.047	-0.017	62.199	0.044	0.044	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.875	0.941	62.002	5.157	5.157	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.018	0.003	62.015	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.820	0.911	57.227	5.545	5.545	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.040	0.015	53.947	0.050	0.050	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.003	-0.006	55.540	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.026	-0.012	48.224	-0.071	-0.071	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.022	0.009	49.193	0.100	0.100	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.059	0.015	43.868	-0.077	-0.077	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.022	0.011	39.225	0.214	0.214	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.006	-0.015	42.851	-0.088	-0.088	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.027	-0.025	41.144	-0.047	-0.047	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.797	-0.862	35.907	-9.118	-9.118	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.029	-0.005	36.778	0.150	0.150	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.011	-0.009	33.669	0.115	0.115	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.041	-0.001	36.671	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.020	0.001	40.391	0.169	0.169	0.000	0.000	0.000	0.000
158	A	158	TRP	0	0.015	0.010	39.619	0.223	0.223	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.019	0.018	40.863	0.096	0.096	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.004	0.022	43.060	0.105	0.105	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.064	-0.022	43.836	0.114	0.114	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.056	0.014	42.371	0.088	0.088	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.029	0.009	44.438	0.028	0.028	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.860	-0.935	47.268	-6.155	-6.155	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.028	0.017	46.623	0.098	0.098	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.017	0.020	44.614	-0.043	-0.043	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.087	-0.091	40.095	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.002	0.001	36.251	0.053	0.053	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.009	-0.016	33.408	-0.052	-0.052	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.936	0.998	36.750	7.526	7.526	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.021	0.008	29.501	-0.207	-0.207	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.918	-0.942	35.595	-7.809	-7.809	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.003	-0.019	34.181	0.183	0.183	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.017	-0.002	31.292	-0.193	-0.193	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.867	0.926	26.031	11.202	11.202	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.045	0.028	29.497	0.152	0.152	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.888	-0.936	32.661	-8.791	-8.791	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.022	-0.028	32.178	0.100	0.100	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.926	0.953	35.339	8.495	8.495	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.840	-0.888	38.756	-7.417	-7.417	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.009	0.007	38.175	-0.159	-0.159	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.010	0.024	40.575	0.223	0.223	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.003	-0.011	41.018	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.911	-0.970	44.011	-6.423	-6.423	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.012	-0.005	45.965	0.146	0.146	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.015	-0.010	48.915	0.021	0.021	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.046	0.037	49.429	0.087	0.087	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.039	0.010	45.953	0.029	0.029	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.814	0.911	47.814	6.284	6.284	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.003	0.006	50.962	0.090	0.090	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.046	0.018	49.271	0.076	0.076	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.012	-0.002	46.937	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.037	-0.036	49.607	0.073	0.073	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.007	0.010	52.561	0.090	0.090	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.003	0.001	46.681	0.051	0.051	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.033	0.005	50.983	0.061	0.061	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.833	-0.922	53.099	-5.563	-5.563	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.020	-0.011	52.269	0.126	0.126	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.013	0.016	50.416	0.054	0.054	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.842	0.920	55.021	5.769	5.769	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.063	-0.039	58.325	0.176	0.176	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.875	0.946	57.804	5.424	5.424	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.053	-0.037	56.415	0.067	0.067	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.010	0.004	49.743	-0.102	-0.102	0.000	0.000	0.000	0.000
205	A	205	ASN	0	0.003	0.000	52.166	0.061	0.061	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.069	0.037	49.898	-0.122	-0.122	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.886	-0.938	48.164	-6.525	-6.525	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.090	-0.047	46.834	-0.053	-0.053	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.818	-0.902	42.378	-7.513	-7.513	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.055	-0.033	38.073	0.044	0.044	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.041	0.019	41.351	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.029	-0.013	43.014	0.147	0.147	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.018	0.000	44.567	0.151	0.151	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.845	-0.918	40.401	-7.919	-7.919	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.010	-0.007	44.663	0.109	0.109	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.017	0.004	47.246	0.137	0.137	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.017	-0.007	47.002	0.153	0.153	0.000	0.000	0.000	0.000
218	A	218	ASN	0	0.008	-0.015	44.195	0.139	0.139	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.812	0.896	48.502	6.249	6.249	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.005	0.017	51.716	0.147	0.147	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.903	-0.936	53.035	-5.889	-5.889	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.017	-0.020	50.101	0.081	0.081	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.005	-0.001	52.898	-0.034	-0.034	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.035	-0.009	49.984	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.002	-0.020	44.716	-0.056	-0.056	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.009	0.006	42.224	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	ASN	0	0.045	-0.001	38.886	-0.285	-0.285	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.064	0.030	36.577	0.085	0.085	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.007	-0.002	34.606	0.075	0.075	0.000	0.000	0.000	0.000
230	A	230	TRP	0	-0.013	0.005	33.018	0.043	0.043	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.002	0.002	34.964	0.053	0.053	0.000	0.000	0.000	0.000
232	A	232	TRP	0	0.021	0.013	38.048	0.155	0.155	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.006	0.017	36.740	0.169	0.169	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.060	-0.033	38.950	0.117	0.117	0.000	0.000	0.000	0.000
235	A	235	ILE	0	0.024	0.036	40.753	0.201	0.201	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.816	-0.878	41.398	-7.482	-7.482	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.036	-0.023	41.719	0.198	0.198	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.055	-0.039	44.656	0.174	0.174	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.893	0.940	47.580	6.322	6.322	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.015	0.024	48.568	0.134	0.134	0.000	0.000	0.000	0.000
241	A	241	ASN	0	0.012	0.008	49.899	-0.106	-0.106	0.000	0.000	0.000	0.000
242	A	242	TYR	0	-0.026	-0.034	43.518	0.057	0.057	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.037	-0.015	48.282	0.015	0.015	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.002	-0.003	42.504	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.016	-0.008	45.980	0.042	0.042	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.038	0.024	45.432	-0.159	-0.159	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.028	-0.025	42.253	0.139	0.139	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.004	0.015	46.550	0.050	0.050	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.034	-0.017	49.004	-0.078	-0.078	0.000	0.000	0.000	0.000
250	A	250	PHE	0	-0.006	-0.009	50.656	0.084	0.084	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.828	0.901	52.311	5.903	5.903	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.016	-0.003	54.485	0.016	0.016	0.000	0.000	0.000	0.000
253	A	253	GLN	0	-0.024	-0.001	49.551	-0.144	-0.144	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.011	-0.006	46.351	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.022	-0.010	45.091	-0.046	-0.046	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.838	0.936	41.626	7.071	7.071	0.000	0.000	0.000	0.000
257	A	257	PRO	0	-0.014	-0.001	38.794	-0.067	-0.067	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.007	-0.002	34.442	-0.085	-0.085	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.005	0.008	32.525	0.034	0.034	0.000	0.000	0.000	0.000
260	A	260	GLY	0	-0.004	0.005	29.736	-0.266	-0.266	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.007	-0.008	27.000	0.218	0.218	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.019	0.014	23.256	-0.574	-0.574	0.000	0.000	0.000	0.000
263	A	263	SER	0	0.007	-0.020	22.463	0.391	0.391	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.018	0.003	19.077	-0.504	-0.504	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.035	0.017	16.874	0.371	0.371	0.000	0.000	0.000	0.000
266	A	266	ILE	0	0.013	0.010	12.638	-0.874	-0.874	0.000	0.000	0.000	0.000
267	A	267	ASN	0	-0.010	-0.012	7.306	1.128	1.128	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.005	-0.008	10.051	-0.636	-0.636	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.058	-0.033	5.432	-4.212	-4.212	0.000	0.000	0.000	0.000
271	A	271	PRO	0	0.002	0.006	5.820	3.971	3.971	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.011	-0.019	8.068	4.436	4.436	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.835	0.901	9.410	30.646	30.646	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.880	-0.940	13.463	-19.436	-19.436	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.022	0.013	13.482	1.216	1.216	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.011	-0.005	14.154	0.873	0.873	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.861	0.927	16.222	14.839	14.839	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.867	-0.917	19.069	-12.660	-12.660	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.002	-0.014	18.797	0.675	0.675	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.024	-0.020	18.069	0.661	0.661	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.816	-0.897	21.739	-12.849	-12.849	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.044	-0.037	24.277	0.879	0.879	0.000	0.000	0.000	0.000
283	A	283	TYR	0	-0.053	-0.015	23.714	0.257	0.257	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.026	-0.010	22.176	0.405	0.405	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.046	-0.018	24.796	0.446	0.446	0.000	0.000	0.000	0.000
286	A	286	THR	0	0.000	-0.009	27.503	0.480	0.480	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.782	-0.874	30.458	-9.457	-9.457	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.791	-0.871	31.097	-10.333	-10.333	0.000	0.000	0.000	0.000
289	A	289	GLY	0	-0.011	-0.001	28.062	-0.126	-0.126	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.016	-0.026	27.676	-0.275	-0.275	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.939	-0.960	29.880	-9.048	-9.048	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.040	-0.025	28.549	0.077	0.077	0.000	0.000	0.000	0.000
293	A	293	VAL	0	-0.033	-0.018	25.564	-0.029	-0.029	0.000	0.000	0.000	0.000
294	A	294	ASN	0	0.035	0.017	28.356	0.009	0.009	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.851	0.926	31.677	10.164	10.164	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.862	-0.914	27.756	-11.271	-11.271	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.796	0.881	28.253	11.328	11.328	0.000	0.000	0.000	0.000
298	A	298	PRO	0	-0.022	-0.003	30.434	-0.251	-0.251	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.010	-0.013	27.309	-0.256	-0.256	0.000	0.000	0.000	0.000
300	A	300	GLY	0	-0.033	0.001	31.074	-0.090	-0.090	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.010	0.016	34.218	0.159	0.159	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.011	-0.009	31.166	-0.442	-0.442	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.030	-0.022	29.236	0.260	0.260	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.027	-0.010	30.752	0.124	0.124	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.854	0.913	32.448	9.103	9.103	0.000	0.000	0.000	0.000
306	A	306	SER	0	0.015	-0.015	35.144	0.103	0.103	0.000	0.000	0.000	0.000
307	A	307	TYR	0	0.068	0.021	33.394	0.097	0.097	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.836	-0.921	35.737	-8.697	-8.697	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.979	-0.997	37.174	-7.887	-7.887	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.993	-0.992	38.353	-8.193	-8.193	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.000	-0.008	34.542	0.207	0.207	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.024	-0.006	39.184	0.141	0.141	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.920	0.953	41.798	7.612	7.612	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.814	-0.876	41.192	-7.550	-7.550	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.003	-0.014	42.695	-0.095	-0.095	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.817	0.885	40.827	7.798	7.798	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.007	0.022	37.185	-0.127	-0.127	0.000	0.000	0.000	0.000
318	A	318	ALA	0	0.032	0.020	39.693	-0.093	-0.093	0.000	0.000	0.000	0.000
319	A	319	ALA	0	-0.004	0.002	42.028	-0.028	-0.028	0.000	0.000	0.000	0.000
320	A	320	THR	0	-0.039	-0.024	36.232	-0.070	-0.070	0.000	0.000	0.000	0.000
321	A	321	MET	0	0.036	0.039	34.802	-0.115	-0.115	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.863	-0.914	38.750	-7.025	-7.025	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.015	-0.023	40.718	0.187	0.187	0.000	0.000	0.000	0.000
324	A	324	ALA	0	-0.018	-0.013	35.909	-0.046	-0.046	0.000	0.000	0.000	0.000
325	A	325	GLN	0	-0.060	-0.046	37.899	0.075	0.075	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.789	0.884	39.684	7.241	7.241	0.000	0.000	0.000	0.000
327	A	327	GLY	0	-0.007	0.003	38.785	0.159	0.159	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.921	-0.956	35.996	-8.746	-8.746	0.000	0.000	0.000	0.000
329	A	329	ILE	0	-0.013	-0.004	30.352	-0.162	-0.162	0.000	0.000	0.000	0.000
330	A	330	MET	0	-0.034	-0.014	29.155	0.197	0.197	0.000	0.000	0.000	0.000
331	A	331	PRO	0	0.012	0.006	29.706	-0.401	-0.401	0.000	0.000	0.000	0.000
332	A	332	ASN	0	0.000	0.010	24.873	0.144	0.144	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.016	-0.018	25.462	-0.511	-0.511	0.000	0.000	0.000	0.000
334	A	334	PRO	0	0.032	0.011	25.120	0.272	0.272	0.000	0.000	0.000	0.000
335	A	335	GLN	0	0.044	0.017	27.582	-0.040	-0.040	0.000	0.000	0.000	0.000
336	A	336	MET	0	0.008	0.027	29.664	0.506	0.506	0.000	0.000	0.000	0.000
337	A	337	SER	0	0.014	0.009	28.853	0.321	0.321	0.000	0.000	0.000	0.000
338	A	338	ALA	0	0.003	-0.006	30.935	0.264	0.264	0.000	0.000	0.000	0.000
339	A	339	PHE	0	0.048	0.018	34.087	0.312	0.312	0.000	0.000	0.000	0.000
340	A	340	TRP	0	0.051	0.020	30.588	0.466	0.466	0.000	0.000	0.000	0.000
341	A	341	TYR	0	0.013	-0.006	31.111	0.242	0.242	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.064	-0.017	36.366	0.270	0.270	0.000	0.000	0.000	0.000
343	A	343	VAL	0	0.045	0.016	38.835	0.252	0.252	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.823	0.884	34.096	9.175	9.175	0.000	0.000	0.000	0.000
345	A	345	THR	0	-0.052	-0.033	40.177	0.174	0.174	0.000	0.000	0.000	0.000
346	A	346	ALA	0	0.016	0.009	42.417	0.193	0.193	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.012	0.002	43.314	0.211	0.211	0.000	0.000	0.000	0.000
348	A	348	ILE	0	0.031	0.028	42.922	0.179	0.179	0.000	0.000	0.000	0.000
349	A	349	ASN	0	-0.038	-0.030	45.819	0.183	0.183	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.007	0.014	48.186	0.161	0.161	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.022	-0.016	48.501	0.159	0.159	0.000	0.000	0.000	0.000
352	A	352	SER	0	-0.042	-0.043	49.438	0.146	0.146	0.000	0.000	0.000	0.000
353	A	353	GLY	0	-0.031	-0.009	51.721	0.117	0.117	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.893	0.967	48.759	6.663	6.663	0.000	0.000	0.000	0.000
355	A	355	GLN	0	-0.100	-0.055	48.043	-0.156	-0.156	0.000	0.000	0.000	0.000
356	A	356	THR	0	-0.030	-0.037	52.223	0.016	0.016	0.000	0.000	0.000	0.000
357	A	357	VAL	0	0.037	-0.004	50.659	-0.120	-0.120	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.837	-0.913	50.705	-6.059	-6.059	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.873	-0.909	50.829	-6.212	-6.212	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.042	0.036	47.554	-0.136	-0.136	0.000	0.000	0.000	0.000
361	A	361	LEU	0	0.010	-0.002	45.289	-0.188	-0.188	0.000	0.000	0.000	0.000
362	A	362	LYS	1	1.007	1.020	45.685	6.102	6.102	0.000	0.000	0.000	0.000
363	A	363	ASP	-1	-0.884	-0.934	45.802	-6.839	-6.839	0.000	0.000	0.000	0.000
364	A	364	ALA	0	-0.027	-0.014	41.926	-0.196	-0.196	0.000	0.000	0.000	0.000
365	A	365	GLN	0	0.032	-0.007	41.480	-0.229	-0.229	0.000	0.000	0.000	0.000
366	A	366	THR	0	-0.054	-0.034	42.115	-0.126	-0.126	0.000	0.000	0.000	0.000
367	A	367	ARG	1	0.886	0.946	38.146	8.132	8.132	0.000	0.000	0.000	0.000
368	A	368	ILE	0	-0.052	-0.020	36.403	-0.257	-0.257	0.000	0.000	0.000	0.000
369	A	369	THR	0	-0.066	-0.034	36.958	-0.191	-0.191	0.000	0.000	0.000	0.000
370	A	370	LYS	0	-0.040	0.006	36.206	-0.473	-0.473	0.000	0.000	0.000	0.000

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