FMO DATABASE

FMODB ID: 3Z1JL

Calculation Name: 6F7H-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nonyl beta-d-glucopyranoside

Ligand 3-letter code: BNG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6F7H

Chain ID: A

ChEMBL ID:

UniProt ID: Q96PS8

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2993574.805253
FMO2-HF: Nuclear repulsion	2901515.960224
FMO2-HF: Total energy	-92058.845028
FMO2-MP2: Total energy	-92327.292407

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:18:SER)

Summations of interaction energy for fragment #1(A:18: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.
73.645	78.463	1.839	-2.707	-3.949	0.007

Interaction energy analysis for fragmet #1(A:18:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.908 / q_NPA : 0.942

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	20	LEU	0	0.059	0.028	2.835	1.760	4.124	0.378	-1.100	-1.642	0.005
4	A	21	ALA	0	0.052	0.028	2.416	-0.768	1.333	1.459	-1.513	-2.046	0.002
5	A	22	ARG	1	1.001	1.002	3.948	38.892	39.245	0.002	-0.094	-0.261	0.000
6	A	23	GLN	0	0.028	0.019	5.870	4.629	4.629	0.000	0.000	0.000	0.000
7	A	24	CYS	0	0.017	0.010	7.027	3.246	3.246	0.000	0.000	0.000	0.000
8	A	25	LEU	0	0.022	0.014	7.954	2.348	2.348	0.000	0.000	0.000	0.000
9	A	26	ALA	0	0.002	0.001	9.762	2.356	2.356	0.000	0.000	0.000	0.000
10	A	27	GLU	-1	-0.748	-0.864	11.749	-18.153	-18.153	0.000	0.000	0.000	0.000
11	A	28	PHE	0	0.012	0.005	12.450	1.441	1.441	0.000	0.000	0.000	0.000
12	A	29	LEU	0	0.026	0.015	12.852	1.460	1.460	0.000	0.000	0.000	0.000
13	A	30	GLY	0	0.047	0.024	15.760	1.147	1.147	0.000	0.000	0.000	0.000
14	A	31	VAL	0	-0.010	-0.010	17.317	1.046	1.046	0.000	0.000	0.000	0.000
15	A	32	PHE	0	0.023	0.011	18.080	0.892	0.892	0.000	0.000	0.000	0.000
16	A	33	VAL	0	-0.004	-0.003	19.913	0.809	0.809	0.000	0.000	0.000	0.000
17	A	34	LEU	0	0.000	0.006	21.767	0.669	0.669	0.000	0.000	0.000	0.000
18	A	35	MET	0	-0.033	0.000	22.609	0.727	0.727	0.000	0.000	0.000	0.000
19	A	36	LEU	0	0.049	0.024	23.841	0.501	0.501	0.000	0.000	0.000	0.000
20	A	37	LEU	0	-0.039	-0.005	25.917	0.538	0.538	0.000	0.000	0.000	0.000
21	A	38	THR	0	-0.022	-0.029	27.216	0.533	0.533	0.000	0.000	0.000	0.000
22	A	39	GLN	0	-0.027	-0.010	26.812	0.259	0.259	0.000	0.000	0.000	0.000
23	A	40	GLY	0	0.031	0.022	29.807	0.361	0.361	0.000	0.000	0.000	0.000
24	A	41	ALA	0	0.001	-0.002	31.638	0.360	0.360	0.000	0.000	0.000	0.000
25	A	42	VAL	0	-0.008	-0.004	33.523	0.334	0.334	0.000	0.000	0.000	0.000
26	A	43	ALA	0	0.020	0.012	33.873	0.292	0.292	0.000	0.000	0.000	0.000
27	A	44	GLN	0	-0.047	-0.007	35.679	0.103	0.103	0.000	0.000	0.000	0.000
28	A	45	ALA	0	-0.015	0.013	37.599	0.269	0.269	0.000	0.000	0.000	0.000
29	A	46	VAL	0	0.028	0.011	38.682	0.228	0.228	0.000	0.000	0.000	0.000
30	A	47	THR	0	-0.065	-0.056	38.030	0.211	0.211	0.000	0.000	0.000	0.000
31	A	48	SER	0	-0.036	-0.029	40.834	0.215	0.215	0.000	0.000	0.000	0.000
32	A	49	GLY	0	0.000	0.008	43.127	0.192	0.192	0.000	0.000	0.000	0.000
33	A	50	GLU	-1	-0.900	-0.962	43.155	-7.139	-7.139	0.000	0.000	0.000	0.000
34	A	51	THR	0	-0.090	-0.050	44.527	0.008	0.008	0.000	0.000	0.000	0.000
35	A	52	LYS	1	0.895	0.941	40.848	7.331	7.331	0.000	0.000	0.000	0.000
36	A	53	GLY	0	0.020	0.018	40.112	-0.243	-0.243	0.000	0.000	0.000	0.000
37	A	54	ASN	0	0.080	0.048	41.011	-0.059	-0.059	0.000	0.000	0.000	0.000
38	A	55	PHE	0	0.105	0.025	40.161	-0.222	-0.222	0.000	0.000	0.000	0.000
39	A	56	PHE	0	-0.010	0.008	39.386	-0.218	-0.218	0.000	0.000	0.000	0.000
40	A	57	THR	0	-0.010	-0.002	37.630	-0.196	-0.196	0.000	0.000	0.000	0.000
41	A	58	MET	0	0.006	0.019	35.699	-0.328	-0.328	0.000	0.000	0.000	0.000
42	A	59	PHE	0	0.006	0.012	34.467	-0.334	-0.334	0.000	0.000	0.000	0.000
43	A	60	LEU	0	-0.004	0.012	34.400	-0.280	-0.280	0.000	0.000	0.000	0.000
44	A	61	ALA	0	0.031	0.023	32.823	-0.286	-0.286	0.000	0.000	0.000	0.000
45	A	62	GLY	0	0.053	0.025	30.233	-0.396	-0.396	0.000	0.000	0.000	0.000
46	A	63	SER	0	-0.098	-0.063	29.479	-0.370	-0.370	0.000	0.000	0.000	0.000
47	A	64	LEU	0	0.030	0.002	29.676	-0.345	-0.345	0.000	0.000	0.000	0.000
48	A	65	ALA	0	0.000	0.009	26.820	-0.449	-0.449	0.000	0.000	0.000	0.000
49	A	66	VAL	0	0.005	-0.002	25.201	-0.676	-0.676	0.000	0.000	0.000	0.000
50	A	67	THR	0	-0.052	-0.032	24.709	-0.397	-0.397	0.000	0.000	0.000	0.000
51	A	68	ILE	0	-0.001	-0.010	23.523	-0.508	-0.508	0.000	0.000	0.000	0.000
52	A	69	ALA	0	-0.002	0.008	21.295	-0.705	-0.705	0.000	0.000	0.000	0.000
53	A	70	ILE	0	0.023	0.008	19.899	-0.995	-0.995	0.000	0.000	0.000	0.000
54	A	71	TYR	0	-0.043	-0.043	19.912	-0.606	-0.606	0.000	0.000	0.000	0.000
55	A	72	VAL	0	-0.032	-0.007	17.025	-0.831	-0.831	0.000	0.000	0.000	0.000
56	A	73	GLY	0	-0.009	-0.001	15.700	-1.332	-1.332	0.000	0.000	0.000	0.000
57	A	74	GLY	0	-0.055	-0.029	15.449	-1.323	-1.323	0.000	0.000	0.000	0.000
58	A	75	ASN	0	-0.002	-0.024	16.728	0.293	0.293	0.000	0.000	0.000	0.000
59	A	76	VAL	0	0.050	0.019	19.046	-0.752	-0.752	0.000	0.000	0.000	0.000
60	A	77	SER	0	-0.036	-0.014	18.834	-0.286	-0.286	0.000	0.000	0.000	0.000
61	A	78	GLY	0	-0.055	-0.007	15.211	-1.065	-1.065	0.000	0.000	0.000	0.000
62	A	79	ALA	0	-0.056	-0.032	14.111	-0.222	-0.222	0.000	0.000	0.000	0.000
63	A	80	HIS	0	-0.016	-0.021	14.673	1.330	1.330	0.000	0.000	0.000	0.000
64	A	81	LEU	0	-0.030	-0.011	16.559	0.927	0.927	0.000	0.000	0.000	0.000
65	A	82	ASN	0	0.039	0.011	18.538	0.746	0.746	0.000	0.000	0.000	0.000
66	A	83	PRO	0	0.007	0.018	19.160	-0.191	-0.191	0.000	0.000	0.000	0.000
67	A	84	ALA	0	0.037	0.024	20.201	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	85	PHE	0	0.033	0.012	19.650	0.142	0.142	0.000	0.000	0.000	0.000
69	A	86	SER	0	0.007	-0.014	16.251	-0.257	-0.257	0.000	0.000	0.000	0.000
70	A	87	LEU	0	0.000	-0.001	18.159	-0.287	-0.287	0.000	0.000	0.000	0.000
71	A	88	ALA	0	0.039	0.024	20.796	0.125	0.125	0.000	0.000	0.000	0.000
72	A	89	MET	0	-0.008	0.002	17.403	-0.156	-0.156	0.000	0.000	0.000	0.000
73	A	90	CYS	0	-0.070	-0.017	16.784	-0.490	-0.490	0.000	0.000	0.000	0.000
74	A	91	ILE	0	-0.022	-0.002	19.172	0.250	0.250	0.000	0.000	0.000	0.000
75	A	92	VAL	0	-0.032	-0.015	21.026	0.288	0.288	0.000	0.000	0.000	0.000
76	A	93	GLY	0	-0.009	0.006	19.558	-0.065	-0.065	0.000	0.000	0.000	0.000
77	A	94	ARG	1	0.821	0.899	16.709	16.788	16.788	0.000	0.000	0.000	0.000
78	A	95	LEU	0	-0.039	-0.024	12.179	-1.616	-1.616	0.000	0.000	0.000	0.000
79	A	96	PRO	0	0.010	-0.001	12.042	0.713	0.713	0.000	0.000	0.000	0.000
80	A	97	TRP	0	0.112	0.041	13.761	-1.068	-1.068	0.000	0.000	0.000	0.000
81	A	98	VAL	0	0.001	0.002	11.110	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	99	LYS	1	0.877	0.919	6.979	29.460	29.460	0.000	0.000	0.000	0.000
83	A	100	LEU	0	0.027	0.032	11.369	-0.577	-0.577	0.000	0.000	0.000	0.000
84	A	101	PRO	0	0.016	0.006	13.707	0.064	0.064	0.000	0.000	0.000	0.000
85	A	102	ILE	0	-0.001	0.002	8.325	-0.211	-0.211	0.000	0.000	0.000	0.000
86	A	103	TYR	0	-0.011	-0.019	9.344	-0.638	-0.638	0.000	0.000	0.000	0.000
87	A	104	ILE	0	0.046	0.029	13.008	0.324	0.324	0.000	0.000	0.000	0.000
88	A	105	LEU	0	0.004	0.004	13.618	0.563	0.563	0.000	0.000	0.000	0.000
89	A	106	VAL	0	-0.026	-0.014	10.422	0.143	0.143	0.000	0.000	0.000	0.000
90	A	107	GLN	0	-0.034	-0.036	13.879	1.122	1.122	0.000	0.000	0.000	0.000
91	A	108	LEU	0	0.004	-0.002	16.950	0.700	0.700	0.000	0.000	0.000	0.000
92	A	109	LEU	0	-0.001	0.005	14.224	0.552	0.552	0.000	0.000	0.000	0.000
93	A	110	SER	0	-0.026	-0.024	16.027	0.768	0.768	0.000	0.000	0.000	0.000
94	A	111	ALA	0	0.055	0.025	17.797	0.593	0.593	0.000	0.000	0.000	0.000
95	A	112	PHE	0	-0.032	0.014	20.837	0.644	0.644	0.000	0.000	0.000	0.000
96	A	113	CYS	0	-0.048	-0.038	18.798	0.331	0.331	0.000	0.000	0.000	0.000
97	A	114	ALA	0	-0.009	-0.002	21.139	0.389	0.389	0.000	0.000	0.000	0.000
98	A	115	SER	0	0.021	0.016	22.895	0.673	0.673	0.000	0.000	0.000	0.000
99	A	116	GLY	0	0.030	0.015	24.674	0.509	0.509	0.000	0.000	0.000	0.000
100	A	117	ALA	0	-0.036	-0.019	23.744	0.346	0.346	0.000	0.000	0.000	0.000
101	A	118	THR	0	0.016	-0.016	25.808	0.343	0.343	0.000	0.000	0.000	0.000
102	A	119	TYR	0	-0.025	-0.011	28.739	0.358	0.358	0.000	0.000	0.000	0.000
103	A	120	VAL	0	-0.015	-0.012	28.182	0.333	0.333	0.000	0.000	0.000	0.000
104	A	121	LEU	0	-0.052	-0.016	29.062	0.276	0.276	0.000	0.000	0.000	0.000
105	A	122	TYR	0	0.035	0.004	31.223	0.362	0.362	0.000	0.000	0.000	0.000
106	A	123	HIS	0	-0.033	-0.001	33.650	0.242	0.242	0.000	0.000	0.000	0.000
107	A	124	ASP	-1	-0.842	-0.921	35.235	-8.151	-8.151	0.000	0.000	0.000	0.000
108	A	125	ALA	0	-0.022	-0.007	37.767	0.261	0.261	0.000	0.000	0.000	0.000
109	A	126	LEU	0	0.028	-0.002	33.922	0.213	0.213	0.000	0.000	0.000	0.000
110	A	127	GLN	0	-0.009	0.020	38.505	0.196	0.196	0.000	0.000	0.000	0.000
111	A	128	ASN	0	-0.033	-0.020	40.690	0.298	0.298	0.000	0.000	0.000	0.000
112	A	129	TYR	0	-0.021	0.001	41.451	0.196	0.196	0.000	0.000	0.000	0.000
113	A	130	THR	0	-0.001	-0.022	40.412	0.173	0.173	0.000	0.000	0.000	0.000
114	A	131	GLY	0	-0.003	0.012	43.424	0.130	0.130	0.000	0.000	0.000	0.000
115	A	132	GLY	0	-0.008	-0.005	40.918	0.048	0.048	0.000	0.000	0.000	0.000
116	A	133	ASN	0	-0.066	-0.031	41.214	-0.093	-0.093	0.000	0.000	0.000	0.000
117	A	134	LEU	0	-0.004	0.002	35.936	0.017	0.017	0.000	0.000	0.000	0.000
118	A	135	THR	0	0.004	-0.006	39.876	0.035	0.035	0.000	0.000	0.000	0.000
119	A	136	VAL	0	-0.005	-0.014	37.106	-0.185	-0.185	0.000	0.000	0.000	0.000
120	A	137	THR	0	-0.039	-0.031	39.497	0.071	0.071	0.000	0.000	0.000	0.000
121	A	138	GLY	0	0.044	0.023	43.035	0.030	0.030	0.000	0.000	0.000	0.000
122	A	139	PRO	0	-0.034	-0.035	44.801	-0.132	-0.132	0.000	0.000	0.000	0.000
123	A	140	LYS	1	0.841	0.914	44.328	6.940	6.940	0.000	0.000	0.000	0.000
124	A	141	GLU	-1	-0.795	-0.821	38.697	-8.306	-8.306	0.000	0.000	0.000	0.000
125	A	142	THR	0	0.036	-0.001	36.941	-0.073	-0.073	0.000	0.000	0.000	0.000
126	A	143	ALA	0	0.010	0.011	34.715	-0.299	-0.299	0.000	0.000	0.000	0.000
127	A	144	SER	0	-0.086	-0.093	33.808	-0.403	-0.403	0.000	0.000	0.000	0.000
128	A	145	ILE	0	-0.035	-0.006	32.195	-0.165	-0.165	0.000	0.000	0.000	0.000
129	A	146	PHE	0	-0.033	-0.011	28.868	-0.364	-0.364	0.000	0.000	0.000	0.000
130	A	147	ALA	0	-0.008	-0.009	29.341	-0.419	-0.419	0.000	0.000	0.000	0.000
131	A	148	THR	0	0.022	-0.010	31.022	0.360	0.360	0.000	0.000	0.000	0.000
132	A	149	TYR	0	0.033	0.007	33.606	0.023	0.023	0.000	0.000	0.000	0.000
133	A	150	PRO	0	-0.039	0.002	36.988	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	151	ALA	0	0.061	0.032	39.401	0.128	0.128	0.000	0.000	0.000	0.000
135	A	152	PRO	0	-0.015	-0.031	42.819	0.024	0.024	0.000	0.000	0.000	0.000
136	A	153	TYR	0	-0.022	-0.011	43.851	0.113	0.113	0.000	0.000	0.000	0.000
137	A	154	LEU	0	-0.084	-0.017	39.527	0.053	0.053	0.000	0.000	0.000	0.000
138	A	155	SER	0	0.024	0.008	43.010	-0.099	-0.099	0.000	0.000	0.000	0.000
139	A	156	LEU	0	0.054	0.013	38.051	-0.113	-0.113	0.000	0.000	0.000	0.000
140	A	157	ASN	0	0.007	-0.005	38.869	-0.266	-0.266	0.000	0.000	0.000	0.000
141	A	158	ASN	0	0.007	0.012	40.096	-0.181	-0.181	0.000	0.000	0.000	0.000
142	A	159	GLY	0	0.077	0.026	38.284	-0.103	-0.103	0.000	0.000	0.000	0.000
143	A	160	PHE	0	-0.002	-0.011	32.998	-0.279	-0.279	0.000	0.000	0.000	0.000
144	A	161	LEU	0	-0.003	-0.001	35.568	-0.203	-0.203	0.000	0.000	0.000	0.000
145	A	162	ASP	-1	-0.788	-0.874	36.645	-8.545	-8.545	0.000	0.000	0.000	0.000
146	A	163	GLN	0	0.037	-0.010	31.896	-0.525	-0.525	0.000	0.000	0.000	0.000
147	A	164	VAL	0	-0.021	0.012	31.854	-0.380	-0.380	0.000	0.000	0.000	0.000
148	A	165	LEU	0	-0.003	-0.001	33.070	-0.212	-0.212	0.000	0.000	0.000	0.000
149	A	166	GLY	0	0.067	0.022	34.012	-0.115	-0.115	0.000	0.000	0.000	0.000
150	A	167	THR	0	-0.050	-0.039	27.719	-0.281	-0.281	0.000	0.000	0.000	0.000
151	A	168	GLY	0	0.023	0.019	29.569	-0.322	-0.322	0.000	0.000	0.000	0.000
152	A	169	MET	0	-0.029	-0.019	31.244	-0.078	-0.078	0.000	0.000	0.000	0.000
153	A	170	LEU	0	0.021	0.017	26.715	-0.145	-0.145	0.000	0.000	0.000	0.000
154	A	171	ILE	0	-0.032	-0.012	24.544	-0.375	-0.375	0.000	0.000	0.000	0.000
155	A	172	VAL	0	0.004	0.008	27.430	-0.256	-0.256	0.000	0.000	0.000	0.000
156	A	173	GLY	0	0.016	0.013	29.821	-0.040	-0.040	0.000	0.000	0.000	0.000
157	A	174	LEU	0	-0.022	-0.022	23.720	-0.190	-0.190	0.000	0.000	0.000	0.000
158	A	175	LEU	0	-0.041	-0.016	23.915	-0.466	-0.466	0.000	0.000	0.000	0.000
159	A	176	ALA	0	0.010	0.001	26.294	-0.125	-0.125	0.000	0.000	0.000	0.000
160	A	177	ILE	0	-0.029	-0.005	25.944	0.105	0.105	0.000	0.000	0.000	0.000
161	A	178	LEU	0	-0.047	-0.017	20.390	-0.423	-0.423	0.000	0.000	0.000	0.000
162	A	179	ASP	-1	-0.804	-0.849	24.182	-11.686	-11.686	0.000	0.000	0.000	0.000
163	A	180	ARG	1	0.953	0.957	20.176	14.552	14.552	0.000	0.000	0.000	0.000
164	A	181	ARG	1	0.834	0.904	26.780	10.810	10.810	0.000	0.000	0.000	0.000
165	A	182	ASN	0	-0.038	-0.014	29.976	0.628	0.628	0.000	0.000	0.000	0.000
166	A	183	LYS	1	0.924	0.956	31.188	8.491	8.491	0.000	0.000	0.000	0.000
167	A	184	GLY	0	0.048	0.014	32.644	0.227	0.227	0.000	0.000	0.000	0.000
168	A	185	VAL	0	-0.015	0.006	29.383	0.256	0.256	0.000	0.000	0.000	0.000
169	A	186	PRO	0	0.000	-0.008	30.924	-0.162	-0.162	0.000	0.000	0.000	0.000
170	A	187	ALA	0	0.018	0.009	26.317	-0.235	-0.235	0.000	0.000	0.000	0.000
171	A	188	GLY	0	-0.009	0.001	25.083	0.134	0.134	0.000	0.000	0.000	0.000
172	A	189	LEU	0	-0.011	0.002	26.125	0.024	0.024	0.000	0.000	0.000	0.000
173	A	190	GLU	-1	-0.757	-0.865	25.288	-12.322	-12.322	0.000	0.000	0.000	0.000
174	A	191	PRO	0	0.004	0.001	23.796	0.281	0.281	0.000	0.000	0.000	0.000
175	A	192	VAL	0	0.012	0.030	26.393	0.208	0.208	0.000	0.000	0.000	0.000
176	A	193	VAL	0	0.017	0.008	29.979	0.296	0.296	0.000	0.000	0.000	0.000
177	A	194	VAL	0	-0.001	0.002	26.251	0.205	0.205	0.000	0.000	0.000	0.000
178	A	195	GLY	0	0.047	0.031	29.446	0.131	0.131	0.000	0.000	0.000	0.000
179	A	196	MET	0	-0.026	-0.027	30.650	0.245	0.245	0.000	0.000	0.000	0.000
180	A	197	LEU	0	-0.005	0.011	30.699	0.284	0.284	0.000	0.000	0.000	0.000
181	A	198	ILE	0	-0.003	0.000	28.480	0.190	0.190	0.000	0.000	0.000	0.000
182	A	199	LEU	0	0.023	0.007	32.357	0.223	0.223	0.000	0.000	0.000	0.000
183	A	200	ALA	0	-0.014	0.000	35.528	0.248	0.248	0.000	0.000	0.000	0.000
184	A	201	LEU	0	0.001	-0.002	32.487	0.237	0.237	0.000	0.000	0.000	0.000
185	A	202	GLY	0	0.026	0.001	35.808	0.124	0.124	0.000	0.000	0.000	0.000
186	A	203	LEU	0	-0.059	-0.039	36.877	0.205	0.205	0.000	0.000	0.000	0.000
187	A	204	SER	0	-0.046	-0.021	39.592	0.279	0.279	0.000	0.000	0.000	0.000
188	A	205	MET	0	-0.046	-0.032	37.211	0.061	0.061	0.000	0.000	0.000	0.000
189	A	206	GLY	0	0.016	0.026	37.163	-0.115	-0.115	0.000	0.000	0.000	0.000
190	A	207	ALA	0	-0.031	-0.018	38.152	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	208	ASN	0	-0.013	0.000	39.450	0.262	0.262	0.000	0.000	0.000	0.000
192	A	209	CYS	0	-0.030	-0.023	35.871	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	210	GLY	0	0.048	0.033	35.467	-0.211	-0.211	0.000	0.000	0.000	0.000
194	A	211	ILE	0	-0.061	-0.024	32.583	-0.247	-0.247	0.000	0.000	0.000	0.000
195	A	212	PRO	0	0.019	0.020	29.554	-0.308	-0.308	0.000	0.000	0.000	0.000
196	A	213	LEU	0	0.002	-0.006	28.235	-0.439	-0.439	0.000	0.000	0.000	0.000
197	A	214	ASN	0	0.002	-0.014	22.091	-0.544	-0.544	0.000	0.000	0.000	0.000
198	A	215	PRO	0	0.024	0.015	23.134	0.004	0.004	0.000	0.000	0.000	0.000
199	A	216	ALA	0	-0.023	-0.007	20.257	0.052	0.052	0.000	0.000	0.000	0.000
200	A	217	ARG	1	0.897	0.931	22.273	10.694	10.694	0.000	0.000	0.000	0.000
201	A	218	ASP	-1	-0.777	-0.836	25.026	-9.813	-9.813	0.000	0.000	0.000	0.000
202	A	219	LEU	0	0.053	0.019	23.782	0.131	0.131	0.000	0.000	0.000	0.000
203	A	220	GLY	0	0.019	0.011	22.827	0.049	0.049	0.000	0.000	0.000	0.000
204	A	221	PRO	0	0.003	-0.004	23.632	0.110	0.110	0.000	0.000	0.000	0.000
205	A	222	ARG	1	0.758	0.866	26.573	9.956	9.956	0.000	0.000	0.000	0.000
206	A	223	LEU	0	-0.007	-0.011	23.730	0.287	0.287	0.000	0.000	0.000	0.000
207	A	224	PHE	0	0.011	0.010	25.522	0.111	0.111	0.000	0.000	0.000	0.000
208	A	225	THR	0	-0.022	-0.020	27.237	0.292	0.292	0.000	0.000	0.000	0.000
209	A	226	TYR	0	-0.064	-0.021	29.675	0.266	0.266	0.000	0.000	0.000	0.000
210	A	227	VAL	0	-0.024	-0.024	27.188	0.228	0.228	0.000	0.000	0.000	0.000
211	A	228	ALA	0	-0.039	-0.010	29.451	0.137	0.137	0.000	0.000	0.000	0.000
212	A	229	GLY	0	0.015	0.005	31.359	0.156	0.156	0.000	0.000	0.000	0.000
213	A	230	TRP	0	-0.015	-0.009	32.357	0.083	0.083	0.000	0.000	0.000	0.000
214	A	231	GLY	0	0.014	0.030	34.914	0.220	0.220	0.000	0.000	0.000	0.000
215	A	232	PRO	0	0.027	-0.028	35.080	-0.175	-0.175	0.000	0.000	0.000	0.000
216	A	233	GLU	-1	-0.832	-0.895	36.332	-7.586	-7.586	0.000	0.000	0.000	0.000
217	A	234	VAL	0	0.007	0.010	32.290	0.050	0.050	0.000	0.000	0.000	0.000
218	A	235	PHE	0	-0.025	-0.017	28.890	-0.216	-0.216	0.000	0.000	0.000	0.000
219	A	236	SER	0	0.000	-0.002	34.649	0.020	0.020	0.000	0.000	0.000	0.000
220	A	237	ALA	0	0.061	0.039	38.183	0.195	0.195	0.000	0.000	0.000	0.000
221	A	238	GLY	0	0.007	-0.012	38.369	-0.167	-0.167	0.000	0.000	0.000	0.000
222	A	239	ASN	0	-0.042	-0.028	39.889	0.024	0.024	0.000	0.000	0.000	0.000
223	A	240	GLY	0	0.036	0.021	37.539	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	241	TRP	0	-0.039	-0.031	34.030	-0.077	-0.077	0.000	0.000	0.000	0.000
225	A	242	TRP	0	0.020	0.003	28.149	-0.326	-0.326	0.000	0.000	0.000	0.000
226	A	243	TRP	0	0.047	0.032	30.312	-0.407	-0.407	0.000	0.000	0.000	0.000
227	A	244	VAL	0	-0.003	0.016	30.750	-0.215	-0.215	0.000	0.000	0.000	0.000
228	A	245	PRO	0	0.006	-0.007	29.569	-0.179	-0.179	0.000	0.000	0.000	0.000
229	A	246	VAL	0	-0.025	-0.012	25.282	-0.459	-0.459	0.000	0.000	0.000	0.000
230	A	247	VAL	0	-0.003	-0.012	26.748	-0.294	-0.294	0.000	0.000	0.000	0.000
231	A	248	ALA	0	0.008	0.021	29.118	-0.079	-0.079	0.000	0.000	0.000	0.000
232	A	249	PRO	0	0.036	0.013	26.891	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	250	LEU	0	-0.004	0.006	23.012	-0.262	-0.262	0.000	0.000	0.000	0.000
234	A	251	VAL	0	0.012	0.016	26.601	-0.044	-0.044	0.000	0.000	0.000	0.000
235	A	252	GLY	0	0.049	0.022	29.961	0.125	0.125	0.000	0.000	0.000	0.000
236	A	253	ALA	0	-0.012	-0.004	25.241	0.075	0.075	0.000	0.000	0.000	0.000
237	A	254	THR	0	-0.042	-0.014	27.350	-0.184	-0.184	0.000	0.000	0.000	0.000
238	A	255	VAL	0	0.018	0.007	28.278	0.076	0.076	0.000	0.000	0.000	0.000
239	A	256	GLY	0	0.027	0.027	30.120	0.187	0.187	0.000	0.000	0.000	0.000
240	A	257	THR	0	-0.016	-0.042	25.040	-0.120	-0.120	0.000	0.000	0.000	0.000
241	A	258	ALA	0	-0.028	-0.009	28.124	0.037	0.037	0.000	0.000	0.000	0.000
242	A	259	THR	0	-0.024	-0.024	30.900	0.282	0.282	0.000	0.000	0.000	0.000
243	A	260	TYR	0	-0.018	-0.030	28.224	0.238	0.238	0.000	0.000	0.000	0.000
244	A	261	GLN	0	0.009	-0.011	26.492	0.053	0.053	0.000	0.000	0.000	0.000
245	A	262	LEU	0	0.000	0.010	30.570	0.138	0.138	0.000	0.000	0.000	0.000
246	A	263	LEU	0	0.006	-0.007	33.965	0.212	0.212	0.000	0.000	0.000	0.000
247	A	264	VAL	0	-0.024	0.002	29.916	0.094	0.094	0.000	0.000	0.000	0.000
248	A	265	ALA	0	0.018	0.012	33.305	0.165	0.165	0.000	0.000	0.000	0.000
249	A	266	LEU	0	-0.065	-0.025	35.071	0.242	0.242	0.000	0.000	0.000	0.000
250	A	267	HIS	0	-0.127	-0.073	36.513	0.407	0.407	0.000	0.000	0.000	0.000
251	A	268	HIS	-1	-0.967	-0.969	33.733	-9.230	-9.230	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:SER)