FMO DATABASE

FMODB ID: ML97Z

Calculation Name: 2DD4-F-Xray547

Preferred Name:

Target Type:

Ligand Name: beta-d-fructofuranose | l(+)-tartaric acid

Ligand 3-letter code: FRU | TLA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DD4

Chain ID: F

ChEMBL ID:

UniProt ID: O66187

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	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2487275.543948
FMO2-HF: Nuclear repulsion	2402061.148988
FMO2-HF: Total energy	-85214.39496
FMO2-MP2: Total energy	-85462.801811

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:24:VAL)

Summations of interaction energy for fragment #1(A:24:VAL)

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.
-17.575	-12.035	8.813	-6.02	-8.334	-0.057

Interaction energy analysis for fragmet #1(A:24:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.824 / q_NPA : 0.904

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	26	ASP	-1	-0.809	-0.912	3.544	-42.244	-40.219	0.005	-0.939	-1.091	-0.002
5	A	28	GLU	-1	-0.806	-0.868	2.169	-76.873	-74.785	7.050	-4.369	-4.769	-0.048
6	A	29	ILE	0	0.004	0.004	2.432	0.988	1.394	1.577	-0.364	-1.619	-0.004
7	A	30	LEU	0	0.007	0.004	5.014	4.281	4.335	-0.001	-0.004	-0.049	0.000
213	A	236	ASN	0	-0.017	-0.015	4.697	1.902	1.929	-0.001	-0.001	-0.025	0.000
214	A	237	ARG	1	0.835	0.885	2.886	50.135	51.075	0.183	-0.343	-0.781	-0.003
4	A	27	PHE	0	-0.020	-0.017	5.969	3.049	3.049	0.000	0.000	0.000	0.000
8	A	31	GLU	-1	-0.877	-0.931	7.640	-23.245	-23.245	0.000	0.000	0.000	0.000
9	A	32	MET	0	0.024	0.022	5.634	2.584	2.584	0.000	0.000	0.000	0.000
10	A	33	ALA	0	0.042	0.028	8.512	2.435	2.435	0.000	0.000	0.000	0.000
11	A	34	VAL	0	-0.027	-0.023	10.308	2.037	2.037	0.000	0.000	0.000	0.000
12	A	35	ARG	1	0.814	0.893	9.216	25.360	25.360	0.000	0.000	0.000	0.000
13	A	36	GLU	-1	-0.920	-0.958	10.963	-22.082	-22.082	0.000	0.000	0.000	0.000
14	A	37	LEU	0	0.027	0.010	13.757	1.388	1.388	0.000	0.000	0.000	0.000
15	A	38	ALA	0	-0.032	-0.018	16.185	1.116	1.116	0.000	0.000	0.000	0.000
16	A	39	ILE	0	-0.029	-0.006	15.617	0.889	0.889	0.000	0.000	0.000	0.000
17	A	40	GLU	-1	-0.959	-0.982	15.877	-15.710	-15.710	0.000	0.000	0.000	0.000
18	A	41	LYS	1	0.848	0.921	19.610	14.150	14.150	0.000	0.000	0.000	0.000
19	A	42	GLY	0	0.007	0.014	21.864	0.527	0.527	0.000	0.000	0.000	0.000
20	A	43	LEU	0	-0.068	-0.029	20.814	0.412	0.412	0.000	0.000	0.000	0.000
21	A	44	PHE	0	-0.034	-0.020	16.546	0.109	0.109	0.000	0.000	0.000	0.000
22	A	45	SER	0	0.006	-0.022	20.836	-0.475	-0.475	0.000	0.000	0.000	0.000
23	A	46	ALA	0	0.015	-0.020	17.738	-0.401	-0.401	0.000	0.000	0.000	0.000
24	A	47	GLU	-1	-0.814	-0.874	18.781	-13.041	-13.041	0.000	0.000	0.000	0.000
25	A	48	ASP	-1	-0.791	-0.863	21.668	-12.159	-12.159	0.000	0.000	0.000	0.000
26	A	49	HIS	0	-0.015	-0.014	13.495	0.060	0.060	0.000	0.000	0.000	0.000
27	A	50	ARG	1	0.810	0.888	17.951	13.579	13.579	0.000	0.000	0.000	0.000
28	A	51	VAL	0	0.084	0.041	19.422	0.041	0.041	0.000	0.000	0.000	0.000
29	A	52	TRP	0	0.007	-0.006	20.645	0.479	0.479	0.000	0.000	0.000	0.000
30	A	53	LYS	1	0.929	0.961	13.127	19.339	19.339	0.000	0.000	0.000	0.000
31	A	54	ASP	-1	-0.889	-0.943	19.407	-13.737	-13.737	0.000	0.000	0.000	0.000
32	A	55	TYR	0	0.026	0.007	22.037	0.502	0.502	0.000	0.000	0.000	0.000
33	A	56	VAL	0	-0.046	-0.029	20.293	0.259	0.259	0.000	0.000	0.000	0.000
34	A	57	HIS	0	-0.025	-0.007	20.491	-0.243	-0.243	0.000	0.000	0.000	0.000
35	A	58	THR	0	-0.065	-0.038	22.291	0.430	0.430	0.000	0.000	0.000	0.000
36	A	59	LEU	0	-0.071	-0.008	25.218	0.447	0.447	0.000	0.000	0.000	0.000
37	A	60	GLY	0	0.019	-0.013	25.914	-0.429	-0.429	0.000	0.000	0.000	0.000
38	A	61	PRO	0	-0.051	-0.041	28.382	0.282	0.282	0.000	0.000	0.000	0.000
39	A	62	LEU	0	0.052	0.050	31.580	0.256	0.256	0.000	0.000	0.000	0.000
40	A	63	PRO	0	0.047	0.022	32.838	0.289	0.289	0.000	0.000	0.000	0.000
41	A	64	ALA	0	0.045	0.019	34.640	0.271	0.271	0.000	0.000	0.000	0.000
42	A	65	ALA	0	-0.007	-0.003	35.809	0.245	0.245	0.000	0.000	0.000	0.000
43	A	66	ARG	1	0.935	0.947	37.583	7.978	7.978	0.000	0.000	0.000	0.000
44	A	67	LEU	0	0.003	0.020	39.283	0.209	0.209	0.000	0.000	0.000	0.000
45	A	68	VAL	0	-0.010	-0.019	39.908	0.212	0.212	0.000	0.000	0.000	0.000
46	A	69	ALA	0	-0.010	0.004	41.886	0.196	0.196	0.000	0.000	0.000	0.000
47	A	70	LYS	1	0.863	0.917	43.092	7.199	7.199	0.000	0.000	0.000	0.000
48	A	71	ALA	0	-0.003	0.002	45.094	0.187	0.187	0.000	0.000	0.000	0.000
49	A	72	TRP	0	-0.072	-0.065	43.216	0.135	0.135	0.000	0.000	0.000	0.000
50	A	73	LEU	0	-0.031	-0.013	47.485	0.134	0.134	0.000	0.000	0.000	0.000
51	A	74	ASP	-1	-0.820	-0.896	49.421	-6.040	-6.040	0.000	0.000	0.000	0.000
52	A	75	PRO	0	0.006	-0.020	50.421	-0.099	-0.099	0.000	0.000	0.000	0.000
53	A	76	GLU	-1	-0.967	-0.964	52.470	-5.818	-5.818	0.000	0.000	0.000	0.000
54	A	77	TYR	0	-0.001	-0.029	42.624	-0.118	-0.118	0.000	0.000	0.000	0.000
55	A	78	LYS	1	0.939	0.975	47.657	6.347	6.347	0.000	0.000	0.000	0.000
56	A	79	LYS	1	0.913	0.951	48.393	5.653	5.653	0.000	0.000	0.000	0.000
57	A	80	LEU	0	0.024	0.023	46.665	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	81	CYS	0	-0.056	-0.039	44.321	-0.161	-0.161	0.000	0.000	0.000	0.000
59	A	82	ILE	0	-0.083	-0.040	44.323	-0.139	-0.139	0.000	0.000	0.000	0.000
60	A	83	GLU	-1	-0.988	-0.977	46.270	-6.413	-6.413	0.000	0.000	0.000	0.000
61	A	84	ASP	-1	-0.830	-0.920	43.852	-7.204	-7.204	0.000	0.000	0.000	0.000
62	A	85	GLY	0	0.028	0.000	41.282	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	86	VAL	0	-0.072	-0.037	38.795	-0.230	-0.230	0.000	0.000	0.000	0.000
64	A	87	GLU	-1	-0.823	-0.901	40.744	-7.024	-7.024	0.000	0.000	0.000	0.000
65	A	88	ALA	0	0.028	0.015	42.969	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	89	SER	0	-0.012	-0.016	37.402	-0.101	-0.101	0.000	0.000	0.000	0.000
67	A	90	LYS	1	0.819	0.899	39.064	6.985	6.985	0.000	0.000	0.000	0.000
68	A	91	ALA	0	-0.008	0.008	40.902	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	92	VAL	0	-0.083	-0.040	37.804	0.050	0.050	0.000	0.000	0.000	0.000
70	A	93	GLY	0	0.001	0.003	37.281	-0.216	-0.216	0.000	0.000	0.000	0.000
71	A	94	VAL	0	-0.022	0.004	33.527	-0.171	-0.171	0.000	0.000	0.000	0.000
72	A	95	ASN	0	0.073	0.046	35.901	0.085	0.085	0.000	0.000	0.000	0.000
73	A	96	TRP	0	-0.011	-0.022	32.683	-0.306	-0.306	0.000	0.000	0.000	0.000
74	A	97	VAL	0	0.027	0.008	34.209	-0.230	-0.230	0.000	0.000	0.000	0.000
75	A	98	THR	0	-0.034	-0.039	34.739	-0.169	-0.169	0.000	0.000	0.000	0.000
76	A	99	SER	0	0.033	0.026	32.695	0.017	0.017	0.000	0.000	0.000	0.000
77	A	100	PRO	0	-0.067	-0.020	29.254	-0.291	-0.291	0.000	0.000	0.000	0.000
78	A	101	PRO	0	0.016	0.002	26.020	0.240	0.240	0.000	0.000	0.000	0.000
79	A	102	THR	0	-0.025	-0.023	28.201	0.024	0.024	0.000	0.000	0.000	0.000
80	A	103	GLN	0	-0.053	-0.015	30.481	0.424	0.424	0.000	0.000	0.000	0.000
81	A	104	PHE	0	0.032	0.006	29.994	0.230	0.230	0.000	0.000	0.000	0.000
82	A	105	GLY	0	0.047	0.020	32.509	0.056	0.056	0.000	0.000	0.000	0.000
83	A	106	THR	0	-0.028	-0.029	26.908	-0.111	-0.111	0.000	0.000	0.000	0.000
84	A	107	PRO	0	0.028	0.005	25.804	0.239	0.239	0.000	0.000	0.000	0.000
85	A	108	SER	0	-0.026	-0.004	25.275	-0.068	-0.068	0.000	0.000	0.000	0.000
86	A	109	ASP	-1	-0.840	-0.878	27.319	-11.203	-11.203	0.000	0.000	0.000	0.000
87	A	110	TYR	0	0.012	0.003	29.888	0.415	0.415	0.000	0.000	0.000	0.000
88	A	111	CYS	0	0.046	0.041	32.750	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	112	ASN	0	0.001	0.007	35.856	0.227	0.227	0.000	0.000	0.000	0.000
90	A	113	LEU	0	0.028	0.030	35.409	-0.146	-0.146	0.000	0.000	0.000	0.000
91	A	114	ARG	1	0.975	0.984	37.879	7.468	7.468	0.000	0.000	0.000	0.000
92	A	115	VAL	0	0.031	0.014	39.456	-0.220	-0.220	0.000	0.000	0.000	0.000
93	A	116	LEU	0	-0.052	-0.026	39.411	0.191	0.191	0.000	0.000	0.000	0.000
94	A	117	ALA	0	0.023	0.014	42.626	-0.073	-0.073	0.000	0.000	0.000	0.000
95	A	118	ASP	-1	-0.746	-0.848	43.323	-7.297	-7.297	0.000	0.000	0.000	0.000
96	A	119	SER	0	-0.027	-0.029	46.337	0.159	0.159	0.000	0.000	0.000	0.000
97	A	120	PRO	0	0.042	0.003	49.429	-0.092	-0.092	0.000	0.000	0.000	0.000
98	A	121	THR	0	0.001	0.014	51.535	0.043	0.043	0.000	0.000	0.000	0.000
99	A	122	LEU	0	-0.078	-0.024	46.532	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	123	LYS	1	0.821	0.915	40.412	7.693	7.693	0.000	0.000	0.000	0.000
101	A	124	HIS	0	-0.012	-0.024	40.977	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	125	VAL	0	0.002	0.008	36.070	-0.092	-0.092	0.000	0.000	0.000	0.000
103	A	126	VAL	0	0.018	0.019	33.644	0.083	0.083	0.000	0.000	0.000	0.000
104	A	127	VAL	0	-0.014	0.003	31.273	-0.307	-0.307	0.000	0.000	0.000	0.000
105	A	128	CYS	0	-0.023	0.023	29.408	0.061	0.061	0.000	0.000	0.000	0.000
106	A	129	THR	0	-0.027	-0.055	30.089	-0.393	-0.393	0.000	0.000	0.000	0.000
107	A	130	LEU	0	0.014	0.014	30.193	-0.351	-0.351	0.000	0.000	0.000	0.000
108	A	131	CYS	0	-0.011	-0.016	25.564	-0.338	-0.338	0.000	0.000	0.000	0.000
109	A	132	SER	0	-0.029	-0.028	23.974	-0.225	-0.225	0.000	0.000	0.000	0.000
110	A	133	CYS	0	0.002	-0.001	26.431	-0.181	-0.181	0.000	0.000	0.000	0.000
111	A	134	TYR	0	0.073	0.026	27.201	0.219	0.219	0.000	0.000	0.000	0.000
112	A	135	PRO	0	0.024	0.016	29.266	-0.116	-0.116	0.000	0.000	0.000	0.000
113	A	136	ARG	1	0.835	0.891	22.824	12.504	12.504	0.000	0.000	0.000	0.000
114	A	137	PRO	0	0.013	0.007	28.375	-0.088	-0.088	0.000	0.000	0.000	0.000
115	A	138	ILE	0	-0.004	0.012	30.477	0.114	0.114	0.000	0.000	0.000	0.000
116	A	139	LEU	0	-0.023	-0.007	30.223	0.146	0.146	0.000	0.000	0.000	0.000
117	A	140	GLY	0	0.051	0.038	26.231	-0.161	-0.161	0.000	0.000	0.000	0.000
118	A	141	GLN	0	0.044	0.008	20.504	0.395	0.395	0.000	0.000	0.000	0.000
119	A	142	SER	0	0.002	0.012	23.758	0.072	0.072	0.000	0.000	0.000	0.000
120	A	143	PRO	0	-0.043	-0.023	22.970	-0.589	-0.589	0.000	0.000	0.000	0.000
121	A	144	GLU	-1	-0.804	-0.894	18.617	-15.905	-15.905	0.000	0.000	0.000	0.000
122	A	145	TRP	0	0.007	-0.012	22.151	0.027	0.027	0.000	0.000	0.000	0.000
123	A	146	TYR	0	-0.040	-0.018	25.457	0.269	0.269	0.000	0.000	0.000	0.000
124	A	147	ARG	1	0.901	0.938	18.760	15.278	15.278	0.000	0.000	0.000	0.000
125	A	148	SER	0	-0.031	-0.010	23.882	0.067	0.067	0.000	0.000	0.000	0.000
126	A	149	PRO	0	0.037	-0.007	23.832	0.462	0.462	0.000	0.000	0.000	0.000
127	A	150	ASN	0	-0.017	0.000	27.040	0.617	0.617	0.000	0.000	0.000	0.000
128	A	151	TYR	0	0.049	0.004	28.551	0.384	0.384	0.000	0.000	0.000	0.000
129	A	152	ARG	1	0.848	0.926	24.898	12.113	12.113	0.000	0.000	0.000	0.000
130	A	153	ARG	1	0.915	0.960	28.567	10.991	10.991	0.000	0.000	0.000	0.000
131	A	154	ARG	1	0.765	0.854	32.386	9.617	9.617	0.000	0.000	0.000	0.000
132	A	155	LEU	0	0.040	0.024	34.272	0.295	0.295	0.000	0.000	0.000	0.000
133	A	156	VAL	0	0.014	-0.009	36.078	0.229	0.229	0.000	0.000	0.000	0.000
134	A	157	ARG	1	0.921	0.975	38.405	7.924	7.924	0.000	0.000	0.000	0.000
135	A	158	TRP	0	-0.021	-0.003	36.817	0.103	0.103	0.000	0.000	0.000	0.000
136	A	159	PRO	0	0.061	0.038	38.883	-0.129	-0.129	0.000	0.000	0.000	0.000
137	A	160	ARG	1	0.848	0.911	39.926	6.712	6.712	0.000	0.000	0.000	0.000
138	A	161	GLN	0	0.062	0.025	39.585	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	162	VAL	0	0.013	0.007	34.165	-0.126	-0.126	0.000	0.000	0.000	0.000
140	A	163	LEU	0	-0.014	-0.006	36.201	-0.191	-0.191	0.000	0.000	0.000	0.000
141	A	164	ALA	0	0.038	0.031	38.327	-0.053	-0.053	0.000	0.000	0.000	0.000
142	A	165	GLU	-1	-0.840	-0.879	34.257	-9.146	-9.146	0.000	0.000	0.000	0.000
143	A	166	PHE	0	-0.074	-0.043	30.248	-0.338	-0.338	0.000	0.000	0.000	0.000
144	A	167	GLY	0	-0.016	0.008	35.275	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	168	LEU	0	-0.067	-0.028	38.518	0.190	0.190	0.000	0.000	0.000	0.000
146	A	169	GLN	0	-0.001	-0.010	40.650	-0.057	-0.057	0.000	0.000	0.000	0.000
147	A	170	LEU	0	-0.001	-0.010	43.557	0.048	0.048	0.000	0.000	0.000	0.000
148	A	171	PRO	0	0.063	0.031	46.753	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	172	SER	0	-0.062	-0.030	49.620	-0.085	-0.085	0.000	0.000	0.000	0.000
150	A	173	GLU	-1	-0.811	-0.907	51.130	-6.037	-6.037	0.000	0.000	0.000	0.000
151	A	174	VAL	0	-0.040	0.000	48.007	0.018	0.018	0.000	0.000	0.000	0.000
152	A	175	GLN	0	0.055	0.026	47.596	-0.206	-0.206	0.000	0.000	0.000	0.000
153	A	176	ILE	0	0.003	0.000	42.311	-0.088	-0.088	0.000	0.000	0.000	0.000
154	A	177	ARG	1	0.874	0.932	43.095	6.830	6.830	0.000	0.000	0.000	0.000
155	A	178	VAL	0	0.003	-0.003	37.716	-0.140	-0.140	0.000	0.000	0.000	0.000
156	A	179	ALA	0	-0.006	0.000	38.292	0.158	0.158	0.000	0.000	0.000	0.000
157	A	180	ASP	-1	-0.769	-0.862	34.458	-9.350	-9.350	0.000	0.000	0.000	0.000
158	A	181	SER	0	-0.018	-0.013	32.421	0.201	0.201	0.000	0.000	0.000	0.000
159	A	182	ASN	0	0.008	-0.008	32.673	-0.296	-0.296	0.000	0.000	0.000	0.000
160	A	183	GLN	0	0.044	0.029	34.353	-0.072	-0.072	0.000	0.000	0.000	0.000
161	A	184	LYS	1	0.943	0.979	33.547	8.525	8.525	0.000	0.000	0.000	0.000
162	A	185	THR	0	-0.015	0.004	34.840	-0.061	-0.061	0.000	0.000	0.000	0.000
163	A	186	ARG	1	0.759	0.863	30.102	9.484	9.484	0.000	0.000	0.000	0.000
164	A	187	TYR	0	0.023	0.003	34.699	0.310	0.310	0.000	0.000	0.000	0.000
165	A	188	ILE	0	0.023	0.010	34.564	-0.325	-0.325	0.000	0.000	0.000	0.000
166	A	189	VAL	0	-0.049	-0.021	36.935	0.232	0.232	0.000	0.000	0.000	0.000
167	A	190	MET	0	0.004	0.007	39.481	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	191	PRO	0	-0.001	0.003	40.445	0.176	0.176	0.000	0.000	0.000	0.000
169	A	192	VAL	0	0.011	0.002	43.242	0.088	0.088	0.000	0.000	0.000	0.000
170	A	193	ARG	1	0.872	0.937	45.668	6.246	6.246	0.000	0.000	0.000	0.000
171	A	194	PRO	0	-0.041	-0.004	44.654	0.122	0.122	0.000	0.000	0.000	0.000
172	A	195	GLU	-1	-0.874	-0.942	47.738	-5.965	-5.965	0.000	0.000	0.000	0.000
173	A	196	GLY	0	0.019	0.005	49.300	-0.119	-0.119	0.000	0.000	0.000	0.000
174	A	197	THR	0	-0.031	-0.024	46.599	-0.068	-0.068	0.000	0.000	0.000	0.000
175	A	198	ASP	-1	-0.885	-0.933	49.540	-5.935	-5.935	0.000	0.000	0.000	0.000
176	A	199	GLY	0	-0.012	-0.018	52.528	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	200	TRP	0	-0.077	-0.022	43.775	-0.121	-0.121	0.000	0.000	0.000	0.000
178	A	201	THR	0	0.024	-0.013	46.350	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	202	GLU	-1	-0.739	-0.861	43.154	-7.189	-7.189	0.000	0.000	0.000	0.000
180	A	203	ASP	-1	-0.876	-0.946	40.856	-7.615	-7.615	0.000	0.000	0.000	0.000
181	A	204	GLN	0	0.052	0.049	41.005	-0.086	-0.086	0.000	0.000	0.000	0.000
182	A	205	LEU	0	-0.052	-0.020	42.605	-0.080	-0.080	0.000	0.000	0.000	0.000
183	A	206	ALA	0	-0.022	-0.016	38.785	-0.107	-0.107	0.000	0.000	0.000	0.000
184	A	207	GLU	-1	-0.950	-0.971	37.600	-8.186	-8.186	0.000	0.000	0.000	0.000
185	A	208	ILE	0	-0.010	-0.002	37.465	-0.187	-0.187	0.000	0.000	0.000	0.000
186	A	209	VAL	0	-0.058	-0.018	37.733	-0.038	-0.038	0.000	0.000	0.000	0.000
187	A	210	THR	0	0.044	0.028	33.526	-0.229	-0.229	0.000	0.000	0.000	0.000
188	A	211	ARG	1	0.897	0.926	25.701	11.242	11.242	0.000	0.000	0.000	0.000
189	A	212	ASP	-1	-0.719	-0.864	30.512	-10.269	-10.269	0.000	0.000	0.000	0.000
190	A	213	CYS	0	-0.054	-0.007	33.126	0.188	0.188	0.000	0.000	0.000	0.000
191	A	214	LEU	0	0.017	0.020	34.255	0.133	0.133	0.000	0.000	0.000	0.000
192	A	215	ILE	0	-0.036	-0.015	30.859	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	216	GLY	0	0.022	0.015	34.349	0.102	0.102	0.000	0.000	0.000	0.000
194	A	217	VAL	0	-0.018	-0.017	32.466	0.151	0.151	0.000	0.000	0.000	0.000
195	A	218	ALA	0	-0.025	-0.011	35.746	0.056	0.056	0.000	0.000	0.000	0.000
196	A	219	VAL	0	0.017	-0.009	37.454	0.081	0.081	0.000	0.000	0.000	0.000
197	A	220	PRO	0	0.035	0.024	40.116	-0.092	-0.092	0.000	0.000	0.000	0.000
198	A	221	LYS	1	0.944	0.960	39.227	8.042	8.042	0.000	0.000	0.000	0.000
199	A	222	PRO	0	0.083	0.036	41.960	-0.188	-0.188	0.000	0.000	0.000	0.000
200	A	223	GLY	0	0.022	0.020	41.989	0.009	0.009	0.000	0.000	0.000	0.000
201	A	224	ILE	0	-0.096	-0.043	37.181	-0.203	-0.203	0.000	0.000	0.000	0.000
202	A	225	THR	0	0.069	0.039	36.561	-0.068	-0.068	0.000	0.000	0.000	0.000
203	A	226	VAL	0	-0.021	-0.003	31.650	-0.295	-0.295	0.000	0.000	0.000	0.000
204	A	227	ASN	0	-0.030	-0.020	28.737	0.410	0.410	0.000	0.000	0.000	0.000
205	A	228	ALA	0	0.047	0.029	31.523	-0.064	-0.064	0.000	0.000	0.000	0.000
206	A	229	LYS	1	0.959	0.975	28.342	10.425	10.425	0.000	0.000	0.000	0.000
207	A	230	ARG	1	0.841	0.922	26.251	10.758	10.758	0.000	0.000	0.000	0.000
208	A	231	PRO	0	-0.002	-0.017	24.273	-0.222	-0.222	0.000	0.000	0.000	0.000
209	A	232	VAL	0	-0.003	0.000	19.524	0.013	0.013	0.000	0.000	0.000	0.000
210	A	233	LEU	0	0.006	0.013	15.850	-0.065	-0.065	0.000	0.000	0.000	0.000
211	A	234	LYS	1	0.959	0.974	14.649	18.358	18.358	0.000	0.000	0.000	0.000
212	A	235	ALA	0	0.043	0.021	11.163	-0.499	-0.499	0.000	0.000	0.000	0.000
215	A	238	PRO	0	-0.076	-0.024	8.479	0.619	0.619	0.000	0.000	0.000	0.000
216	A	239	VAL	-1	-0.882	-0.929	11.007	-21.792	-21.792	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:VAL)