FMO DATABASE

FMODB ID: N6Q9Q

Calculation Name: 1J2Z-A-Xray549

Preferred Name:

Target Type:

Ligand Name: octyl 1-thio-beta-d-glucopyranoside | l(+)-tartaric acid

Ligand 3-letter code: SOG | TLA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1J2Z

Chain ID: A

ChEMBL ID:

UniProt ID: O25927

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	259
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3266070.031312
FMO2-HF: Nuclear repulsion	3165759.165211
FMO2-HF: Total energy	-100310.866101
FMO2-MP2: Total energy	-100601.768436

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-130.804	-123.171	16.835	-13.088	-11.381	-0.125

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.798 / q_NPA : 0.902

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	4	ILE	0	0.097	0.062	3.886	0.309	1.924	-0.019	-0.817	-0.780	-0.002
17	A	18	LYS	1	0.970	0.971	3.112	41.781	42.161	0.019	-0.090	-0.309	0.000
18	A	19	GLY	0	0.007	-0.016	2.576	0.385	1.260	1.288	-0.987	-1.176	0.008
19	A	20	VAL	0	0.001	0.017	2.472	-24.416	-21.201	1.810	-2.465	-2.560	-0.031
20	A	21	GLU	-1	-0.970	-1.000	1.718	-121.636	-120.364	13.738	-8.600	-6.410	-0.099
21	A	22	ILE	0	0.028	0.017	4.168	8.552	8.828	-0.001	-0.129	-0.146	-0.001
4	A	5	ALA	0	-0.014	0.005	7.070	1.721	1.721	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.921	0.944	10.149	22.980	22.980	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.009	-0.020	13.305	1.131	1.131	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.034	0.008	11.961	1.108	1.108	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.010	-0.006	13.973	0.291	0.291	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.019	0.001	10.680	-0.183	-0.183	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.001	0.004	15.001	0.730	0.730	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.012	-0.018	16.123	-0.789	-0.789	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.862	0.918	17.604	13.122	13.122	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.012	0.016	14.626	0.330	0.330	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.937	-0.961	14.006	-18.766	-18.766	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.040	-0.029	7.577	-1.050	-1.050	0.000	0.000	0.000	0.000
16	A	17	ASN	0	0.030	0.032	9.121	-1.032	-1.032	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.036	0.021	7.616	-0.777	-0.777	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.851	-0.925	9.481	-23.682	-23.682	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.012	-0.023	12.818	0.690	0.690	0.000	0.000	0.000	0.000
25	A	26	CYS	0	-0.041	0.010	11.741	0.651	0.651	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.029	-0.012	14.337	0.496	0.496	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.005	0.006	11.505	-0.284	-0.284	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.069	0.024	16.020	0.350	0.350	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.914	-0.967	18.034	-13.937	-13.937	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.048	0.043	20.186	0.275	0.275	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.073	-0.023	14.498	0.079	0.079	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.903	0.945	14.375	15.409	15.409	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.018	-0.004	9.458	0.198	0.198	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.725	-0.851	10.544	-23.233	-23.233	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.971	-1.009	7.667	-30.708	-30.708	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.008	-0.008	5.266	1.257	1.257	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.033	0.015	6.330	-1.045	-1.045	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.848	0.922	5.491	32.972	32.972	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.001	0.003	7.055	4.780	4.780	0.000	0.000	0.000	0.000
40	A	41	HIS	0	-0.021	-0.031	8.442	-2.186	-2.186	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.024	-0.032	10.638	-0.504	-0.504	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.022	-0.020	12.984	0.734	0.734	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.010	0.026	12.772	1.153	1.153	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.037	-0.016	15.217	-0.059	-0.059	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.006	0.007	13.388	0.370	0.370	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.025	-0.001	17.591	-0.421	-0.421	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.071	0.040	20.613	-0.101	-0.101	0.000	0.000	0.000	0.000
48	A	49	HIS	0	-0.066	-0.043	20.783	-0.618	-0.618	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.005	-0.008	17.323	0.490	0.490	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.031	-0.012	15.682	-0.808	-0.808	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.008	-0.002	12.928	0.567	0.567	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.067	0.027	13.179	-1.278	-1.278	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.853	0.898	10.988	19.588	19.588	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.066	-0.041	8.702	-0.799	-0.799	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.045	0.008	9.785	0.479	0.479	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.832	-0.896	9.393	-31.951	-31.951	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.027	-0.017	10.944	2.698	2.698	0.000	0.000	0.000	0.000
58	A	59	PHE	0	0.009	-0.006	12.076	-1.585	-1.585	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.013	0.000	14.073	0.730	0.730	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.006	-0.019	15.989	0.941	0.941	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.012	0.030	16.653	0.924	0.924	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.031	-0.025	18.097	-0.580	-0.580	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.015	0.003	16.735	0.579	0.579	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.055	0.022	20.368	-0.343	-0.343	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.033	-0.019	22.315	0.250	0.250	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.002	0.001	24.925	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	68	PRO	0	-0.005	-0.004	28.396	-0.064	-0.064	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.031	-0.022	30.516	0.247	0.247	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.861	-0.920	32.968	-8.314	-8.314	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.024	-0.006	35.764	-0.047	-0.047	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.907	0.959	38.646	8.120	8.120	0.000	0.000	0.000	0.000
72	A	73	TYR	0	-0.022	-0.006	30.165	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.936	0.970	35.839	7.764	7.764	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.013	-0.010	32.529	0.058	0.058	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.812	-0.898	32.599	-9.127	-9.127	0.000	0.000	0.000	0.000
76	A	77	TYR	0	0.007	-0.007	29.884	-0.417	-0.417	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.039	-0.027	28.552	0.186	0.186	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.935	-0.968	23.950	-12.536	-12.536	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.011	-0.013	20.536	0.451	0.451	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.007	0.007	20.197	-0.633	-0.633	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.010	-0.005	16.810	0.538	0.538	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.056	0.034	17.479	-0.691	-0.691	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.869	-0.944	14.797	-20.530	-20.530	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.866	-0.951	13.446	-19.874	-19.874	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.048	-0.024	14.483	1.772	1.772	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.002	-0.001	13.722	-1.461	-1.461	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.007	0.001	15.255	1.458	1.458	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.831	0.882	15.949	16.839	16.839	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.714	-0.830	17.550	-17.124	-17.124	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.036	-0.030	19.263	0.816	0.816	0.000	0.000	0.000	0.000
91	A	92	CYS	0	-0.051	0.008	19.883	0.722	0.722	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.041	-0.006	21.346	-0.442	-0.442	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.040	0.018	20.910	0.427	0.427	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.036	0.010	23.555	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.024	0.034	25.010	-0.069	-0.069	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.039	-0.014	26.345	0.353	0.353	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.053	-0.061	29.623	0.111	0.111	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.993	-1.010	33.043	-8.473	-8.473	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.101	-0.060	35.480	0.228	0.228	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.013	0.017	35.017	0.208	0.208	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.021	-0.004	30.356	0.152	0.152	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.923	0.973	30.795	9.300	9.300	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.903	0.948	26.169	10.438	10.438	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.004	-0.005	25.293	0.515	0.515	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.025	-0.011	23.313	-0.490	-0.490	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.013	-0.006	21.081	0.379	0.379	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.053	0.039	21.551	-0.506	-0.506	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.816	-0.906	19.103	-16.362	-16.362	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.897	0.946	17.526	17.399	17.399	0.000	0.000	0.000	0.000
110	A	111	ASN	0	-0.037	-0.011	19.108	1.273	1.273	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.026	-0.006	18.962	-0.904	-0.904	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.007	0.003	19.871	0.968	0.968	0.000	0.000	0.000	0.000
113	A	114	MET	0	0.002	-0.007	20.234	-0.594	-0.594	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.052	0.027	21.953	0.039	0.039	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.027	-0.040	22.865	0.685	0.685	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.036	0.011	23.617	0.486	0.486	0.000	0.000	0.000	0.000
117	A	118	HIS	0	-0.060	-0.038	24.525	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.007	-0.007	25.039	0.332	0.332	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.037	0.024	26.814	-0.248	-0.248	0.000	0.000	0.000	0.000
120	A	121	HIS	0	0.021	-0.001	28.794	-0.115	-0.115	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.722	-0.846	29.609	-9.474	-9.474	0.000	0.000	0.000	0.000
122	A	123	CYS	0	-0.068	0.003	28.291	0.300	0.300	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.016	0.001	28.003	-0.392	-0.392	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.032	-0.020	24.752	0.361	0.361	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.040	0.030	25.707	-0.315	-0.315	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.048	0.014	23.112	-0.735	-0.735	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.033	-0.018	22.663	0.476	0.476	0.000	0.000	0.000	0.000
128	A	129	CYS	0	-0.048	0.009	23.926	0.657	0.657	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.030	-0.019	23.708	-0.561	-0.561	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.008	0.010	24.573	0.673	0.673	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.048	0.000	24.869	-0.496	-0.496	0.000	0.000	0.000	0.000
132	A	133	ASN	0	0.035	-0.004	25.298	-0.209	-0.209	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.016	0.006	26.763	0.516	0.516	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.069	-0.012	28.036	0.395	0.395	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.024	-0.009	28.423	-0.354	-0.354	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.031	-0.015	28.275	0.392	0.392	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.029	0.009	31.131	-0.129	-0.129	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.058	0.023	32.914	-0.159	-0.159	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.014	-0.030	33.149	0.213	0.213	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.051	-0.008	32.214	0.221	0.221	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.883	-0.941	31.588	-9.336	-9.336	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.040	-0.029	28.898	0.272	0.272	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.044	0.022	29.622	-0.312	-0.312	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.826	-0.920	27.460	-11.446	-11.446	0.000	0.000	0.000	0.000
145	A	146	TYR	0	-0.019	-0.025	26.660	0.598	0.598	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.019	0.005	28.668	0.383	0.383	0.000	0.000	0.000	0.000
147	A	148	ASN	0	-0.007	-0.005	28.463	-0.585	-0.585	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.012	0.003	29.251	0.478	0.478	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.032	0.015	29.588	-0.369	-0.369	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.023	-0.001	30.232	0.006	0.006	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.032	-0.038	30.973	0.462	0.462	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.022	0.007	32.515	0.391	0.391	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.014	0.020	32.823	-0.302	-0.302	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.015	-0.011	33.135	0.270	0.270	0.000	0.000	0.000	0.000
155	A	156	HIS	0	0.029	0.000	35.243	-0.184	-0.184	0.000	0.000	0.000	0.000
156	A	157	GLN	0	0.046	0.018	36.658	-0.132	-0.132	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.020	0.006	36.989	0.294	0.294	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.063	-0.009	36.794	0.194	0.194	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.866	0.938	35.784	7.828	7.828	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.024	-0.023	33.484	0.296	0.296	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.059	0.034	33.998	-0.296	-0.296	0.000	0.000	0.000	0.000
162	A	163	LYS	1	1.004	1.001	31.866	9.359	9.359	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.014	0.003	32.104	0.329	0.329	0.000	0.000	0.000	0.000
164	A	165	CYS	0	-0.085	-0.015	33.367	0.287	0.287	0.000	0.000	0.000	0.000
165	A	166	MET	0	-0.058	-0.035	33.044	-0.262	-0.262	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.014	0.008	33.856	0.360	0.360	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.048	0.027	34.144	-0.300	-0.300	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.027	0.013	34.393	-0.114	-0.114	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.880	0.943	35.218	8.783	8.783	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.027	-0.006	36.759	0.354	0.354	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.010	-0.002	37.393	-0.212	-0.212	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.017	0.004	36.952	0.260	0.260	0.000	0.000	0.000	0.000
173	A	174	GLY	0	-0.006	-0.002	39.152	-0.121	-0.121	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.885	0.939	41.308	6.914	6.914	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.680	-0.799	39.931	-8.067	-8.067	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.033	-0.029	37.999	0.231	0.231	0.000	0.000	0.000	0.000
177	A	178	PRO	0	0.027	0.026	38.712	-0.185	-0.185	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.063	0.021	37.196	-0.055	-0.055	0.000	0.000	0.000	0.000
179	A	180	TYR	0	0.016	0.010	35.030	0.131	0.131	0.000	0.000	0.000	0.000
180	A	181	CYS	0	-0.027	0.010	37.891	0.255	0.255	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.049	-0.017	37.902	-0.242	-0.242	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.014	-0.020	38.447	0.270	0.270	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.839	-0.913	38.780	-8.016	-8.016	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.050	0.031	40.903	0.184	0.184	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.015	-0.001	41.648	-0.102	-0.102	0.000	0.000	0.000	0.000
186	A	187	ARG	1	1.012	1.000	42.246	6.497	6.497	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.036	-0.004	40.673	0.136	0.136	0.000	0.000	0.000	0.000
188	A	189	PHE	0	-0.044	-0.023	42.627	0.074	0.074	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.010	-0.015	42.281	-0.158	-0.158	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.918	0.952	41.851	7.590	7.590	0.000	0.000	0.000	0.000
191	A	192	GLY	0	-0.016	-0.012	43.664	0.142	0.142	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.006	0.000	41.201	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.008	0.005	33.651	0.085	0.085	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.972	0.963	37.386	7.262	7.262	0.000	0.000	0.000	0.000
195	A	196	HIS	0	-0.008	-0.002	31.463	0.308	0.308	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.860	0.931	28.506	10.567	10.567	0.000	0.000	0.000	0.000
197	A	198	MET	0	0.011	0.010	34.184	-0.041	-0.041	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.890	0.937	36.584	8.487	8.487	0.000	0.000	0.000	0.000
199	A	200	GLN	0	0.026	0.035	28.688	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.045	-0.013	30.158	-0.243	-0.243	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.018	0.000	33.917	0.075	0.075	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.811	-0.885	37.685	-7.771	-7.771	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.003	-0.014	40.616	0.056	0.056	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.912	0.949	43.331	7.422	7.422	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.809	-0.918	41.908	-7.307	-7.307	0.000	0.000	0.000	0.000
206	A	207	ILE	0	-0.046	-0.023	39.503	0.023	0.023	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.939	-0.972	43.200	-6.780	-6.780	0.000	0.000	0.000	0.000
208	A	209	PHE	0	-0.021	-0.004	45.654	0.134	0.134	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.023	0.008	41.050	0.100	0.100	0.000	0.000	0.000	0.000
210	A	211	TYR	0	-0.041	-0.031	43.308	0.062	0.062	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.017	-0.015	47.312	0.117	0.117	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.022	0.004	45.729	0.132	0.132	0.000	0.000	0.000	0.000
213	A	214	TYR	0	0.038	-0.023	41.377	0.169	0.169	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.907	0.955	48.266	6.439	6.439	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.777	0.859	50.984	6.322	6.322	0.000	0.000	0.000	0.000
216	A	217	LEU	0	0.031	0.018	47.343	0.079	0.079	0.000	0.000	0.000	0.000
217	A	218	PHE	0	-0.060	-0.036	45.743	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.958	0.992	51.706	5.752	5.752	0.000	0.000	0.000	0.000
219	A	220	PRO	0	0.025	0.016	55.537	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	221	ILE	0	-0.014	0.002	57.435	0.031	0.031	0.000	0.000	0.000	0.000
221	A	222	PRO	0	-0.008	0.008	56.997	0.022	0.022	0.000	0.000	0.000	0.000
222	A	223	SER	0	0.064	0.022	55.306	-0.141	-0.141	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.046	0.008	48.080	-0.021	-0.021	0.000	0.000	0.000	0.000
224	A	225	ARG	1	0.885	0.942	48.399	6.408	6.408	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.815	-0.902	52.209	-5.775	-5.775	0.000	0.000	0.000	0.000
226	A	227	SER	0	0.001	0.000	52.992	0.040	0.040	0.000	0.000	0.000	0.000
227	A	228	ALA	0	0.018	-0.007	48.813	-0.028	-0.028	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.810	0.904	50.521	5.764	5.764	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.091	0.044	52.808	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.786	-0.856	49.612	-6.242	-6.242	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.034	-0.032	46.770	-0.076	-0.076	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.951	-0.971	50.755	-5.723	-5.723	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.963	-0.980	54.337	-5.680	-5.680	0.000	0.000	0.000	0.000
234	A	235	HIS	1	0.771	0.868	49.925	6.134	6.134	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.080	0.060	49.310	-0.173	-0.173	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.071	-0.050	47.839	-0.245	-0.245	0.000	0.000	0.000	0.000
237	A	238	ASN	0	0.070	0.030	45.570	-0.108	-0.108	0.000	0.000	0.000	0.000
238	A	239	PRO	0	0.018	0.019	40.638	0.006	0.006	0.000	0.000	0.000	0.000
239	A	240	PHE	0	0.068	0.022	39.003	-0.080	-0.080	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.014	0.002	42.489	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.939	0.987	42.875	7.045	7.045	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.882	-0.933	36.241	-8.721	-8.721	0.000	0.000	0.000	0.000
243	A	244	ILE	0	-0.042	-0.028	40.556	-0.082	-0.082	0.000	0.000	0.000	0.000
244	A	245	CYS	0	-0.022	-0.013	42.750	0.063	0.063	0.000	0.000	0.000	0.000
245	A	246	SER	0	-0.025	-0.014	42.003	0.047	0.047	0.000	0.000	0.000	0.000
246	A	247	PHE	0	0.071	0.038	37.630	0.104	0.104	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.003	-0.007	41.854	0.037	0.037	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.061	-0.022	45.064	0.114	0.114	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.869	-0.933	40.917	-7.679	-7.679	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.104	-0.065	43.178	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	252	SER	0	0.006	0.003	42.624	0.171	0.171	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.858	0.926	40.916	7.757	7.757	0.000	0.000	0.000	0.000
253	A	254	GLY	0	-0.014	0.008	44.680	0.146	0.146	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.007	0.000	44.031	-0.162	-0.162	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.016	-0.017	42.703	0.160	0.160	0.000	0.000	0.000	0.000
256	A	257	TYR	0	-0.017	-0.009	44.796	0.061	0.061	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.952	0.992	45.319	6.899	6.899	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.071	-0.059	48.451	-0.073	-0.073	0.000	0.000	0.000	0.000
259	A	260	SER	-1	-0.897	-0.921	51.097	-5.879	-5.879	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)