FMO DATABASE

FMODB ID: K8JZ3

Calculation Name: 5JO9-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sorbitol | phosphate ion

Ligand 3-letter code: SOR | PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5JO9

Chain ID: A

ChEMBL ID:

UniProt ID: Q89FN7

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	239
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2853155.374221
FMO2-HF: Nuclear repulsion	2761227.166179
FMO2-HF: Total energy	-91928.208042
FMO2-MP2: Total energy	-92189.846638

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:4:GLU)

Summations of interaction energy for fragment #1(A:4:GLU)

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.
-0.432	5.642	5.967	-5.848	-6.193	-0.043

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.114 / q_NPA : -0.062

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	6	GLU	-1	-0.908	-0.960	2.139	-3.674	-1.229	1.376	-1.789	-2.032	-0.005
4	A	7	GLY	0	0.022	0.019	3.852	2.027	2.268	0.002	0.017	-0.260	0.000
27	A	30	ALA	0	-0.033	-0.008	3.248	4.410	5.032	0.033	-0.171	-0.484	0.000
28	A	31	GLY	0	0.040	0.019	2.202	-11.750	-9.063	4.558	-3.841	-3.404	-0.038
29	A	32	ALA	0	-0.012	-0.008	4.251	-4.816	-4.774	-0.001	-0.050	0.009	0.000
220	A	223	THR	0	-0.050	-0.034	4.378	-0.375	-0.338	-0.001	-0.014	-0.022	0.000
5	A	8	LYS	1	0.834	0.918	6.275	6.467	6.467	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.010	0.015	8.620	0.412	0.412	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.007	0.007	10.830	-0.350	-0.350	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.002	0.008	12.706	0.398	0.398	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.010	0.007	14.495	-0.184	-0.184	0.000	0.000	0.000	0.000
10	A	13	THR	0	0.029	0.015	17.322	0.136	0.136	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.005	0.000	21.123	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	15	ALA	0	-0.029	-0.020	18.141	0.003	0.003	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.002	0.006	19.684	0.097	0.097	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.021	-0.020	22.170	0.083	0.083	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.040	0.026	21.669	-0.076	-0.076	0.000	0.000	0.000	0.000
16	A	19	ILE	0	0.027	0.008	18.434	0.035	0.035	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.011	0.005	17.365	-0.097	-0.097	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.010	0.013	16.636	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.074	0.032	15.507	0.082	0.082	0.000	0.000	0.000	0.000
20	A	23	SER	0	-0.056	-0.048	13.177	-0.088	-0.088	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.021	0.004	11.652	-0.228	-0.228	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.862	-0.936	11.295	1.063	1.063	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.020	0.011	9.541	0.693	0.693	0.000	0.000	0.000	0.000
24	A	27	MET	0	-0.045	-0.040	7.312	0.016	0.016	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.030	-0.011	6.597	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	29	ALA	0	-0.018	0.000	6.931	1.739	1.739	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.809	0.896	7.087	0.072	0.072	0.000	0.000	0.000	0.000
31	A	34	VAL	0	0.008	-0.003	10.408	-0.598	-0.598	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.005	-0.001	12.936	0.267	0.267	0.000	0.000	0.000	0.000
33	A	36	MET	0	-0.010	-0.005	15.335	-0.124	-0.124	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.012	0.004	18.501	0.054	0.054	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.820	-0.928	21.687	-0.121	-0.121	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.987	1.004	24.644	0.075	0.075	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.915	-0.972	27.355	0.156	0.156	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.914	-0.963	26.536	0.156	0.156	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.056	-0.020	27.014	0.056	0.056	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.019	0.010	24.856	0.058	0.058	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.045	0.017	21.725	0.074	0.074	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.940	0.981	22.551	-0.338	-0.338	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.073	-0.036	23.861	0.067	0.067	0.000	0.000	0.000	0.000
44	A	47	LEU	0	0.027	0.022	18.846	0.107	0.107	0.000	0.000	0.000	0.000
45	A	48	CYS	0	-0.051	-0.035	18.757	0.120	0.120	0.000	0.000	0.000	0.000
46	A	49	ASN	0	-0.049	-0.021	19.802	0.060	0.060	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.933	0.960	18.814	-0.817	-0.817	0.000	0.000	0.000	0.000
48	A	51	HIS	0	-0.009	0.008	14.438	0.459	0.459	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.027	0.014	15.371	-0.204	-0.204	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.860	-0.904	14.183	1.610	1.610	0.000	0.000	0.000	0.000
51	A	54	THR	0	-0.030	-0.034	9.920	-0.191	-0.191	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.030	0.023	12.922	-0.297	-0.297	0.000	0.000	0.000	0.000
53	A	56	ILE	0	-0.003	0.000	14.734	0.011	0.011	0.000	0.000	0.000	0.000
54	A	57	PRO	0	0.004	-0.001	17.885	-0.108	-0.108	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.042	-0.028	21.272	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.024	0.015	23.130	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.018	-0.021	25.389	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.898	-0.949	27.858	-0.141	-0.141	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.010	-0.028	24.932	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.055	-0.029	29.609	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.831	-0.894	33.037	-0.173	-0.173	0.000	0.000	0.000	0.000
62	A	65	PRO	0	-0.071	-0.064	33.074	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.902	-0.945	33.574	-0.198	-0.198	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.838	-0.921	30.493	-0.181	-0.181	0.000	0.000	0.000	0.000
65	A	68	CYS	0	-0.103	-0.032	28.796	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.053	0.033	28.224	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	70	THR	0	-0.078	-0.045	28.833	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.011	0.012	21.792	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	72	LEU	0	0.038	0.013	21.966	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	73	PRO	0	0.006	0.000	22.915	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.900	0.938	24.033	0.178	0.178	0.000	0.000	0.000	0.000
72	A	75	VAL	0	-0.018	-0.009	17.892	0.045	0.045	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.016	-0.019	18.980	0.005	0.005	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.909	-0.940	20.744	-0.078	-0.078	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.813	0.895	19.884	0.090	0.090	0.000	0.000	0.000	0.000
76	A	79	ALA	0	-0.047	-0.024	15.136	0.119	0.119	0.000	0.000	0.000	0.000
77	A	80	CYS	-1	-0.789	-0.820	16.111	-0.794	-0.794	0.000	0.000	0.000	0.000
78	A	81	GLN	0	-0.105	-0.102	11.639	-0.303	-0.303	0.000	0.000	0.000	0.000
79	A	82	LEU	0	0.001	0.004	13.108	-0.288	-0.288	0.000	0.000	0.000	0.000
80	A	83	ASP	-1	-0.848	-0.934	11.354	-2.807	-2.807	0.000	0.000	0.000	0.000
81	A	84	ILE	0	-0.021	-0.021	9.094	-0.149	-0.149	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.007	0.004	13.696	0.309	0.309	0.000	0.000	0.000	0.000
83	A	86	HIS	0	-0.008	0.003	15.164	-0.201	-0.201	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.010	0.001	17.111	0.177	0.177	0.000	0.000	0.000	0.000
85	A	88	ASN	0	0.036	0.019	19.339	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.027	-0.003	21.356	0.067	0.067	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.012	-0.001	24.522	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	91	THR	0	-0.029	-0.022	27.582	0.045	0.045	0.000	0.000	0.000	0.000
89	A	92	TYR	0	-0.023	-0.042	30.611	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.018	-0.004	32.829	0.019	0.019	0.000	0.000	0.000	0.000
91	A	94	GLY	0	-0.010	-0.004	36.614	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	95	GLY	0	-0.005	0.008	38.366	0.016	0.016	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.937	-0.967	41.732	-0.154	-0.154	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.056	-0.034	42.894	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.031	-0.022	44.701	0.002	0.002	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.928	-0.968	46.257	-0.097	-0.097	0.000	0.000	0.000	0.000
97	A	100	ALA	0	0.005	0.018	42.291	0.006	0.006	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.925	-0.958	43.041	-0.099	-0.099	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.016	-0.033	42.615	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	103	MET	0	0.028	0.018	41.837	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.021	0.005	38.602	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.025	0.014	37.563	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.899	-0.945	37.629	-0.224	-0.224	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.896	0.944	34.979	0.125	0.125	0.000	0.000	0.000	0.000
105	A	108	MET	0	-0.013	0.026	32.678	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	109	LEU	0	0.040	0.009	32.795	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	110	ASN	0	-0.036	-0.021	33.224	-0.047	-0.047	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.008	0.005	27.947	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	112	ASN	0	0.005	-0.007	28.623	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.007	-0.001	28.811	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.002	0.001	30.005	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.003	0.009	26.899	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	116	VAL	0	0.006	0.022	24.524	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	117	MET	0	-0.039	-0.030	25.939	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.901	0.958	28.048	0.336	0.336	0.000	0.000	0.000	0.000
116	A	119	ASN	0	0.035	0.011	23.545	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	120	VAL	0	-0.011	-0.007	22.552	-0.069	-0.069	0.000	0.000	0.000	0.000
118	A	121	HIS	0	-0.070	-0.037	24.424	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.892	-0.951	26.048	-0.552	-0.552	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.018	-0.022	20.535	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	124	LEU	0	-0.016	0.002	21.803	-0.083	-0.083	0.000	0.000	0.000	0.000
122	A	125	PRO	0	-0.008	-0.017	23.232	-0.068	-0.068	0.000	0.000	0.000	0.000
123	A	126	HIS	0	0.027	0.025	18.103	-0.120	-0.120	0.000	0.000	0.000	0.000
124	A	127	MET	0	0.005	0.002	16.946	-0.080	-0.080	0.000	0.000	0.000	0.000
125	A	128	ILE	0	-0.064	-0.032	20.044	-0.076	-0.076	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.963	-0.964	22.904	-0.798	-0.798	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.810	0.918	12.687	1.905	1.905	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.894	0.969	15.803	1.864	1.864	0.000	0.000	0.000	0.000
129	A	132	THR	0	-0.079	-0.057	12.601	-0.056	-0.056	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.091	0.041	15.278	0.124	0.124	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.827	-0.873	12.738	-4.007	-4.007	0.000	0.000	0.000	0.000
132	A	135	ILE	0	0.023	0.013	15.146	0.123	0.123	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.006	0.003	13.258	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	137	VAL	0	0.019	0.002	17.413	0.126	0.126	0.000	0.000	0.000	0.000
135	A	138	THR	0	0.018	-0.008	20.527	-0.112	-0.112	0.000	0.000	0.000	0.000
136	A	139	SER	0	0.014	0.021	21.764	0.127	0.127	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.014	-0.028	24.492	0.062	0.062	0.000	0.000	0.000	0.000
138	A	141	LEU	0	0.024	0.020	26.136	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	142	ALA	0	0.056	0.025	27.920	0.003	0.003	0.000	0.000	0.000	0.000
140	A	143	ALA	0	-0.056	-0.033	27.810	0.015	0.015	0.000	0.000	0.000	0.000
141	A	144	HIS	1	0.721	0.848	25.527	0.676	0.676	0.000	0.000	0.000	0.000
142	A	145	PHE	0	0.082	0.045	30.897	0.013	0.013	0.000	0.000	0.000	0.000
143	A	146	PRO	0	-0.027	0.002	33.941	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	147	THR	0	-0.007	-0.033	33.948	0.016	0.016	0.000	0.000	0.000	0.000
145	A	148	PRO	0	-0.028	-0.012	36.921	0.005	0.005	0.000	0.000	0.000	0.000
146	A	149	TRP	0	0.028	0.008	34.928	0.014	0.014	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.715	-0.821	33.528	-0.267	-0.267	0.000	0.000	0.000	0.000
148	A	151	PRO	0	0.024	0.023	36.661	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.021	0.017	36.787	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	153	TYR	0	0.032	0.023	27.909	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.074	0.045	32.663	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.024	-0.027	33.167	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	156	SER	0	-0.073	-0.049	31.835	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	157	LYS	1	0.898	0.942	25.850	0.486	0.486	0.000	0.000	0.000	0.000
155	A	158	TRP	0	-0.025	-0.018	29.271	-0.056	-0.056	0.000	0.000	0.000	0.000
156	A	159	ALA	0	-0.005	0.005	31.277	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	160	ILE	0	-0.002	0.002	25.181	-0.046	-0.046	0.000	0.000	0.000	0.000
158	A	161	ASN	0	0.009	0.001	26.786	-0.122	-0.122	0.000	0.000	0.000	0.000
159	A	162	CYS	-1	-0.927	-0.933	27.855	-0.660	-0.660	0.000	0.000	0.000	0.000
160	A	163	PHE	0	0.056	0.011	25.862	-0.060	-0.060	0.000	0.000	0.000	0.000
161	A	164	VAL	0	0.050	0.026	22.198	-0.050	-0.050	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.064	-0.046	24.438	-0.102	-0.102	0.000	0.000	0.000	0.000
163	A	166	THR	0	-0.047	-0.028	26.207	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	167	VAL	0	0.034	0.024	24.578	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.996	0.999	21.912	1.269	1.269	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.890	0.939	24.476	0.717	0.717	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.041	-0.016	27.435	0.031	0.031	0.000	0.000	0.000	0.000
168	A	171	VAL	0	0.019	0.021	22.544	0.021	0.021	0.000	0.000	0.000	0.000
169	A	172	PHE	0	-0.027	-0.010	22.001	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.902	0.953	22.299	0.753	0.753	0.000	0.000	0.000	0.000
171	A	174	HIS	0	0.030	0.015	23.066	0.019	0.019	0.000	0.000	0.000	0.000
172	A	175	GLY	0	-0.014	0.001	19.320	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.008	0.015	17.542	-0.273	-0.273	0.000	0.000	0.000	0.000
174	A	177	ARG	1	0.689	0.821	10.521	4.283	4.283	0.000	0.000	0.000	0.000
175	A	178	VAL	0	0.008	-0.010	17.571	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	179	GLY	0	-0.001	-0.011	18.654	0.035	0.035	0.000	0.000	0.000	0.000
177	A	180	SER	0	-0.078	-0.050	19.410	0.044	0.044	0.000	0.000	0.000	0.000
178	A	181	ILE	0	0.036	0.027	16.737	-0.100	-0.100	0.000	0.000	0.000	0.000
179	A	182	SER	0	-0.022	-0.057	19.699	0.117	0.117	0.000	0.000	0.000	0.000
180	A	183	PRO	0	0.008	0.013	21.523	0.027	0.027	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.022	0.016	23.582	0.026	0.026	0.000	0.000	0.000	0.000
182	A	185	PRO	0	-0.031	-0.011	25.989	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.021	0.013	22.438	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	187	VAL	0	-0.010	0.011	24.177	0.008	0.008	0.000	0.000	0.000	0.000
185	A	188	SER	0	0.006	-0.015	24.797	0.007	0.007	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.014	0.005	26.861	0.011	0.011	0.000	0.000	0.000	0.000
187	A	190	LEU	0	0.013	0.005	27.270	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	191	LEU	0	-0.033	-0.007	30.321	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	192	ALA	0	-0.040	-0.026	31.993	0.008	0.008	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.930	-0.957	33.249	-0.098	-0.098	0.000	0.000	0.000	0.000
191	A	194	TRP	0	-0.030	-0.022	31.116	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	195	PRO	0	-0.005	0.024	36.907	0.017	0.017	0.000	0.000	0.000	0.000
193	A	196	PRO	0	-0.040	-0.034	39.550	0.005	0.005	0.000	0.000	0.000	0.000
194	A	197	GLU	-1	-0.888	-0.960	41.322	-0.110	-0.110	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.951	0.977	36.892	0.141	0.141	0.000	0.000	0.000	0.000
196	A	199	LEU	0	0.087	0.065	35.573	0.016	0.016	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.856	0.886	36.737	0.066	0.066	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.850	-0.916	34.755	-0.131	-0.131	0.000	0.000	0.000	0.000
199	A	202	ALA	0	0.026	0.020	32.623	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.864	0.945	33.348	0.033	0.033	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.790	-0.893	30.901	-0.073	-0.073	0.000	0.000	0.000	0.000
202	A	205	SER	0	-0.060	-0.050	32.491	0.014	0.014	0.000	0.000	0.000	0.000
203	A	206	GLY	0	-0.025	-0.008	30.106	0.021	0.021	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.068	-0.037	27.033	0.004	0.004	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.014	0.009	27.274	0.009	0.009	0.000	0.000	0.000	0.000
206	A	209	LEU	0	0.002	-0.010	20.604	-0.038	-0.038	0.000	0.000	0.000	0.000
207	A	210	GLU	-1	-0.849	-0.917	20.593	0.178	0.178	0.000	0.000	0.000	0.000
208	A	211	ALA	0	-0.027	-0.024	20.188	-0.096	-0.096	0.000	0.000	0.000	0.000
209	A	212	SER	0	0.024	-0.005	16.366	-0.045	-0.045	0.000	0.000	0.000	0.000
210	A	213	ASP	-1	-0.862	-0.930	15.352	-0.191	-0.191	0.000	0.000	0.000	0.000
211	A	214	VAL	0	-0.011	-0.029	15.732	-0.229	-0.229	0.000	0.000	0.000	0.000
212	A	215	ALA	0	0.002	0.018	13.058	-0.302	-0.302	0.000	0.000	0.000	0.000
213	A	216	GLU	-1	-0.862	-0.933	9.905	-1.032	-1.032	0.000	0.000	0.000	0.000
214	A	217	VAL	0	-0.049	-0.017	11.168	-0.631	-0.631	0.000	0.000	0.000	0.000
215	A	218	VAL	0	0.009	0.002	11.598	-0.420	-0.420	0.000	0.000	0.000	0.000
216	A	219	MET	0	0.035	0.029	5.509	-0.748	-0.748	0.000	0.000	0.000	0.000
217	A	220	PHE	0	-0.021	0.009	7.982	-1.601	-1.601	0.000	0.000	0.000	0.000
218	A	221	MET	0	-0.071	-0.042	10.012	-0.284	-0.284	0.000	0.000	0.000	0.000
219	A	222	LEU	0	0.032	0.033	8.369	-0.080	-0.080	0.000	0.000	0.000	0.000
221	A	224	ARG	1	0.872	0.935	7.026	5.384	5.384	0.000	0.000	0.000	0.000
222	A	225	PRO	0	0.014	0.004	10.431	-0.240	-0.240	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.841	0.887	11.570	4.095	4.095	0.000	0.000	0.000	0.000
224	A	227	GLY	0	-0.014	0.004	13.908	0.274	0.274	0.000	0.000	0.000	0.000
225	A	228	MET	0	-0.038	-0.015	14.883	0.353	0.353	0.000	0.000	0.000	0.000
226	A	229	THR	0	0.014	-0.001	15.173	-0.328	-0.328	0.000	0.000	0.000	0.000
227	A	230	ILE	0	-0.004	0.009	14.087	0.213	0.213	0.000	0.000	0.000	0.000
228	A	231	ARG	1	0.920	0.951	17.277	0.984	0.984	0.000	0.000	0.000	0.000
229	A	232	ASP	-1	-0.755	-0.836	20.373	-0.908	-0.908	0.000	0.000	0.000	0.000
230	A	233	VAL	0	0.005	0.007	16.889	-0.058	-0.058	0.000	0.000	0.000	0.000
231	A	234	LEU	0	-0.023	0.005	20.337	0.057	0.057	0.000	0.000	0.000	0.000
232	A	235	MET	0	-0.024	0.005	18.199	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.042	0.005	23.045	0.015	0.015	0.000	0.000	0.000	0.000
234	A	237	PRO	0	0.058	0.049	25.331	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	238	THR	0	-0.037	-0.025	26.882	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	239	ASN	0	-0.087	-0.049	28.696	0.012	0.012	0.000	0.000	0.000	0.000
237	A	240	PHE	0	0.021	0.013	30.398	0.024	0.024	0.000	0.000	0.000	0.000
238	A	241	ASP	-1	-0.978	-0.989	32.216	-0.235	-0.235	0.000	0.000	0.000	0.000
239	A	242	LEU	-1	-0.985	-0.988	31.984	-0.346	-0.346	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)