FMO DATABASE

FMODB ID: G7L41

Calculation Name: 2E6V-E-Xray547

Preferred Name:

Target Type:

Ligand Name: beta-d-mannopyranose | alpha-d-mannopyranose | calcium ion

Ligand 3-letter code: BMA | MAN | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2E6V

Chain ID: E

ChEMBL ID:

UniProt ID: P49256

Base Structure: X-ray

Registration Date: 2025-10-06

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	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3361818.255109
FMO2-HF: Nuclear repulsion	3262815.805851
FMO2-HF: Total energy	-99002.449258
FMO2-MP2: Total energy	-99290.609474

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(E:52:GLU)

Summations of interaction energy for fragment #1(E:52: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.
0.793	5.372	2.864	-2.8	-4.642	-0.006

Interaction energy analysis for fragmet #1(E:52:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.042

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	E	54	LEU	0	0.000	0.026	2.113	0.660	3.947	2.832	-2.324	-3.795	-0.007
4	E	55	LYS	1	0.859	0.924	3.771	1.592	1.966	0.003	-0.095	-0.282	-0.001
222	E	274	PHE	0	-0.011	-0.014	3.261	-1.489	-0.571	0.029	-0.381	-0.565	0.002
5	E	56	ARG	0	0.045	0.046	6.335	1.143	1.143	0.000	0.000	0.000	0.000
6	E	57	GLU	-1	-0.796	-0.894	7.739	-2.080	-2.080	0.000	0.000	0.000	0.000
7	E	58	HIS	0	-0.041	-0.030	9.962	-0.058	-0.058	0.000	0.000	0.000	0.000
8	E	59	SER	0	-0.003	-0.011	8.053	0.431	0.431	0.000	0.000	0.000	0.000
9	E	60	LEU	0	-0.016	0.026	10.221	-0.119	-0.119	0.000	0.000	0.000	0.000
10	E	61	ILE	0	-0.018	-0.037	6.935	0.448	0.448	0.000	0.000	0.000	0.000
11	E	62	LYS	1	0.924	0.978	11.261	-1.909	-1.909	0.000	0.000	0.000	0.000
12	E	63	PRO	0	-0.064	-0.035	12.198	0.227	0.227	0.000	0.000	0.000	0.000
13	E	64	TYR	0	-0.007	-0.032	14.107	-0.151	-0.151	0.000	0.000	0.000	0.000
14	E	65	GLN	0	0.054	0.043	11.735	-0.012	-0.012	0.000	0.000	0.000	0.000
15	E	66	GLY	0	0.000	0.002	15.563	-0.096	-0.096	0.000	0.000	0.000	0.000
16	E	67	VAL	0	-0.005	-0.015	19.014	-0.068	-0.068	0.000	0.000	0.000	0.000
17	E	68	GLY	0	-0.021	-0.008	16.734	-0.036	-0.036	0.000	0.000	0.000	0.000
18	E	69	SER	0	-0.029	-0.030	16.786	-0.055	-0.055	0.000	0.000	0.000	0.000
19	E	70	SER	0	-0.102	-0.080	15.186	-0.018	-0.018	0.000	0.000	0.000	0.000
20	E	71	SER	-1	-0.796	-0.867	13.365	-0.074	-0.074	0.000	0.000	0.000	0.000
21	E	72	MET	0	-0.069	-0.035	15.550	-0.085	-0.085	0.000	0.000	0.000	0.000
22	E	73	PRO	0	0.003	0.006	17.282	0.062	0.062	0.000	0.000	0.000	0.000
23	E	74	LEU	0	-0.001	0.004	12.598	-0.046	-0.046	0.000	0.000	0.000	0.000
24	E	75	TRP	0	-0.064	-0.043	13.104	0.014	0.014	0.000	0.000	0.000	0.000
25	E	76	ASP	-1	-0.770	-0.841	18.483	0.020	0.020	0.000	0.000	0.000	0.000
26	E	77	PHE	0	-0.040	-0.037	22.019	0.042	0.042	0.000	0.000	0.000	0.000
27	E	78	GLN	0	-0.019	-0.021	24.050	-0.026	-0.026	0.000	0.000	0.000	0.000
28	E	79	GLY	0	0.032	0.026	27.491	0.026	0.026	0.000	0.000	0.000	0.000
29	E	80	SER	0	-0.067	-0.076	29.121	-0.009	-0.009	0.000	0.000	0.000	0.000
30	E	81	THR	0	-0.044	-0.021	23.255	0.032	0.032	0.000	0.000	0.000	0.000
31	E	82	ILE	0	-0.032	-0.008	25.626	-0.031	-0.031	0.000	0.000	0.000	0.000
32	E	83	LEU	0	-0.001	0.004	19.208	0.054	0.054	0.000	0.000	0.000	0.000
33	E	84	THR	0	0.000	-0.005	21.471	-0.004	-0.004	0.000	0.000	0.000	0.000
34	E	85	SER	0	0.017	-0.010	19.262	0.052	0.052	0.000	0.000	0.000	0.000
35	E	86	GLN	0	-0.061	-0.042	18.137	0.134	0.134	0.000	0.000	0.000	0.000
36	E	87	TYR	0	0.073	0.030	18.155	0.122	0.122	0.000	0.000	0.000	0.000
37	E	88	VAL	0	0.004	0.020	18.106	-0.104	-0.104	0.000	0.000	0.000	0.000
38	E	89	ARG	1	0.820	0.887	20.521	-0.634	-0.634	0.000	0.000	0.000	0.000
39	E	90	LEU	0	0.005	0.010	21.906	-0.058	-0.058	0.000	0.000	0.000	0.000
40	E	91	THR	0	0.078	0.053	25.219	-0.048	-0.048	0.000	0.000	0.000	0.000
41	E	92	PRO	0	0.023	0.012	28.005	0.047	0.047	0.000	0.000	0.000	0.000
42	E	93	ASP	-1	-0.768	-0.876	30.376	0.410	0.410	0.000	0.000	0.000	0.000
43	E	94	GLU	-1	-0.976	-1.002	32.698	0.310	0.310	0.000	0.000	0.000	0.000
44	E	95	ARG	1	0.895	0.942	34.772	-0.251	-0.251	0.000	0.000	0.000	0.000
45	E	96	SER	0	-0.041	-0.024	37.105	-0.009	-0.009	0.000	0.000	0.000	0.000
46	E	97	LYS	1	0.824	0.939	32.132	-0.295	-0.295	0.000	0.000	0.000	0.000
47	E	98	GLU	-1	-0.808	-0.895	30.900	0.193	0.193	0.000	0.000	0.000	0.000
48	E	99	GLY	0	-0.005	0.017	27.599	-0.012	-0.012	0.000	0.000	0.000	0.000
49	E	100	SER	0	0.022	0.006	24.220	0.006	0.006	0.000	0.000	0.000	0.000
50	E	101	ILE	0	-0.024	-0.014	18.679	0.002	0.002	0.000	0.000	0.000	0.000
51	E	102	TRP	0	0.011	0.003	20.124	-0.001	-0.001	0.000	0.000	0.000	0.000
52	E	103	ASN	0	-0.001	0.006	14.412	-0.095	-0.095	0.000	0.000	0.000	0.000
53	E	104	HIS	0	-0.056	-0.048	17.815	-0.072	-0.072	0.000	0.000	0.000	0.000
54	E	105	GLN	0	-0.008	-0.009	15.715	0.014	0.014	0.000	0.000	0.000	0.000
55	E	106	PRO	0	-0.010	0.018	17.326	0.039	0.039	0.000	0.000	0.000	0.000
56	E	107	CYS	0	-0.013	0.005	14.352	-0.215	-0.215	0.000	0.000	0.000	0.000
57	E	108	PHE	0	0.010	-0.006	15.364	0.082	0.082	0.000	0.000	0.000	0.000
58	E	109	LEU	0	-0.038	-0.026	10.393	-0.155	-0.155	0.000	0.000	0.000	0.000
59	E	110	LYS	1	0.839	0.924	14.742	1.275	1.275	0.000	0.000	0.000	0.000
60	E	111	ASP	-1	-0.783	-0.851	14.211	-0.802	-0.802	0.000	0.000	0.000	0.000
61	E	112	TRP	0	-0.014	-0.012	11.782	-0.314	-0.314	0.000	0.000	0.000	0.000
62	E	113	GLU	-1	-0.846	-0.927	10.462	1.279	1.279	0.000	0.000	0.000	0.000
63	E	114	MET	0	-0.010	0.020	10.041	0.299	0.299	0.000	0.000	0.000	0.000
64	E	115	HIS	0	-0.041	-0.035	9.319	0.564	0.564	0.000	0.000	0.000	0.000
65	E	116	VAL	0	0.002	-0.008	11.476	0.008	0.008	0.000	0.000	0.000	0.000
66	E	117	HIS	0	-0.050	-0.023	13.314	0.227	0.227	0.000	0.000	0.000	0.000
67	E	118	PHE	0	-0.012	-0.013	14.983	-0.095	-0.095	0.000	0.000	0.000	0.000
68	E	119	LYS	1	0.914	0.948	18.605	-0.863	-0.863	0.000	0.000	0.000	0.000
69	E	120	VAL	0	0.027	0.030	22.146	-0.053	-0.053	0.000	0.000	0.000	0.000
70	E	121	HIS	-1	-0.813	-0.900	25.592	0.769	0.769	0.000	0.000	0.000	0.000
71	E	122	GLY	0	0.094	0.055	28.287	-0.015	-0.015	0.000	0.000	0.000	0.000
72	E	123	THR	0	0.002	0.015	31.755	-0.037	-0.037	0.000	0.000	0.000	0.000
73	E	124	GLY	0	0.002	0.015	34.128	-0.025	-0.025	0.000	0.000	0.000	0.000
74	E	125	LYS	1	0.753	0.873	34.995	-0.400	-0.400	0.000	0.000	0.000	0.000
75	E	126	LYS	1	0.830	0.900	35.556	-0.361	-0.361	0.000	0.000	0.000	0.000
76	E	127	ASN	0	0.038	0.007	36.508	0.001	0.001	0.000	0.000	0.000	0.000
77	E	128	LEU	0	0.031	0.021	37.615	-0.002	-0.002	0.000	0.000	0.000	0.000
78	E	129	HIS	0	-0.072	-0.037	33.458	0.006	0.006	0.000	0.000	0.000	0.000
79	E	130	GLY	0	0.055	0.047	32.939	-0.010	-0.010	0.000	0.000	0.000	0.000
80	E	131	ASP	-1	-0.864	-0.946	31.840	0.306	0.306	0.000	0.000	0.000	0.000
81	E	132	GLY	0	0.084	0.032	28.160	0.001	0.001	0.000	0.000	0.000	0.000
82	E	133	ILE	0	-0.059	-0.032	21.677	-0.008	-0.008	0.000	0.000	0.000	0.000
83	E	134	ALA	0	0.005	0.020	24.461	-0.014	-0.014	0.000	0.000	0.000	0.000
84	E	135	LEU	0	-0.026	-0.020	17.893	0.041	0.041	0.000	0.000	0.000	0.000
85	E	136	TRP	0	0.008	-0.012	20.302	-0.061	-0.061	0.000	0.000	0.000	0.000
86	E	137	TYR	0	-0.033	-0.053	17.857	-0.006	-0.006	0.000	0.000	0.000	0.000
87	E	138	THR	0	0.007	-0.001	20.715	-0.014	-0.014	0.000	0.000	0.000	0.000
88	E	139	ARG	1	0.834	0.903	23.312	0.083	0.083	0.000	0.000	0.000	0.000
89	E	140	ASP	-1	-0.839	-0.882	25.741	-0.082	-0.082	0.000	0.000	0.000	0.000
90	E	141	ARG	1	0.842	0.902	21.190	0.072	0.072	0.000	0.000	0.000	0.000
91	E	142	LEU	0	-0.036	-0.014	24.654	-0.015	-0.015	0.000	0.000	0.000	0.000
92	E	143	VAL	0	-0.009	0.005	27.195	-0.014	-0.014	0.000	0.000	0.000	0.000
93	E	144	PRO	0	-0.003	0.003	29.941	0.009	0.009	0.000	0.000	0.000	0.000
94	E	145	GLY	0	-0.017	-0.008	31.548	-0.026	-0.026	0.000	0.000	0.000	0.000
95	E	146	PRO	0	0.022	0.007	32.681	0.019	0.019	0.000	0.000	0.000	0.000
96	E	147	VAL	0	0.002	0.019	29.439	0.018	0.018	0.000	0.000	0.000	0.000
97	E	148	PHE	0	-0.010	-0.011	27.872	0.013	0.013	0.000	0.000	0.000	0.000
98	E	149	GLY	0	0.040	0.029	28.092	0.025	0.025	0.000	0.000	0.000	0.000
99	E	150	SER	0	-0.037	-0.009	27.215	-0.016	-0.016	0.000	0.000	0.000	0.000
100	E	151	LYS	1	0.835	0.921	29.525	-0.008	-0.008	0.000	0.000	0.000	0.000
101	E	152	ASP	-1	-0.728	-0.837	31.006	0.107	0.107	0.000	0.000	0.000	0.000
102	E	153	ASN	0	-0.095	-0.061	33.577	-0.007	-0.007	0.000	0.000	0.000	0.000
103	E	154	PHE	0	-0.028	-0.011	27.772	-0.021	-0.021	0.000	0.000	0.000	0.000
104	E	155	HIS	0	0.019	0.005	28.979	0.000	0.000	0.000	0.000	0.000	0.000
105	E	156	GLY	0	-0.001	-0.018	25.269	-0.021	-0.021	0.000	0.000	0.000	0.000
106	E	157	LEU	0	-0.033	-0.006	20.355	0.006	0.006	0.000	0.000	0.000	0.000
107	E	158	ALA	0	0.012	0.010	23.410	0.008	0.008	0.000	0.000	0.000	0.000
108	E	159	ILE	0	-0.022	-0.018	19.787	-0.006	-0.006	0.000	0.000	0.000	0.000
109	E	160	PHE	0	0.021	0.010	23.530	0.026	0.026	0.000	0.000	0.000	0.000
110	E	161	LEU	0	-0.028	-0.018	21.206	0.028	0.028	0.000	0.000	0.000	0.000
111	E	162	ASP	-1	-0.818	-0.908	25.591	0.345	0.345	0.000	0.000	0.000	0.000
112	E	163	THR	0	-0.033	-0.043	28.588	0.016	0.016	0.000	0.000	0.000	0.000
113	E	164	TYR	0	-0.045	-0.040	31.136	-0.002	-0.002	0.000	0.000	0.000	0.000
114	E	165	PRO	0	-0.013	0.025	34.737	-0.010	-0.010	0.000	0.000	0.000	0.000
115	E	166	ASN	0	-0.037	-0.048	36.969	-0.001	-0.001	0.000	0.000	0.000	0.000
116	E	167	ASP	-1	-0.825	-0.888	39.013	0.153	0.153	0.000	0.000	0.000	0.000
117	E	168	GLU	-1	-0.891	-0.946	40.912	0.174	0.174	0.000	0.000	0.000	0.000
118	E	169	THR	0	-0.070	-0.053	42.847	0.011	0.011	0.000	0.000	0.000	0.000
119	E	170	THR	0	-0.092	-0.062	42.096	-0.004	-0.004	0.000	0.000	0.000	0.000
120	E	171	GLU	-1	-0.787	-0.857	35.796	0.240	0.240	0.000	0.000	0.000	0.000
121	E	172	ARG	1	0.772	0.868	37.452	-0.227	-0.227	0.000	0.000	0.000	0.000
122	E	173	VAL	0	-0.033	-0.015	33.899	0.008	0.008	0.000	0.000	0.000	0.000
123	E	174	PHE	0	0.084	0.067	32.485	0.022	0.022	0.000	0.000	0.000	0.000
124	E	175	PRO	0	-0.031	-0.021	28.728	-0.008	-0.008	0.000	0.000	0.000	0.000
125	E	176	TYR	0	-0.048	-0.031	29.289	0.029	0.029	0.000	0.000	0.000	0.000
126	E	177	ILE	0	-0.029	-0.009	22.811	0.015	0.015	0.000	0.000	0.000	0.000
127	E	178	SER	0	0.008	0.014	26.602	-0.013	-0.013	0.000	0.000	0.000	0.000
128	E	179	VAL	0	-0.029	-0.011	23.666	0.017	0.017	0.000	0.000	0.000	0.000
129	E	180	MET	0	0.033	0.027	26.508	-0.021	-0.021	0.000	0.000	0.000	0.000
130	E	181	VAL	0	-0.013	-0.004	25.786	-0.003	-0.003	0.000	0.000	0.000	0.000
131	E	182	ASN	0	0.006	0.001	28.112	-0.016	-0.016	0.000	0.000	0.000	0.000
132	E	183	ASN	0	0.008	0.007	29.742	0.003	0.003	0.000	0.000	0.000	0.000
133	E	184	GLY	0	-0.013	-0.004	32.154	-0.015	-0.015	0.000	0.000	0.000	0.000
134	E	185	SER	0	-0.079	-0.044	33.941	0.015	0.015	0.000	0.000	0.000	0.000
135	E	186	LEU	0	-0.004	0.002	32.694	0.008	0.008	0.000	0.000	0.000	0.000
136	E	187	SER	0	-0.057	-0.047	34.848	-0.003	-0.003	0.000	0.000	0.000	0.000
137	E	188	TYR	0	0.044	0.002	31.847	-0.003	-0.003	0.000	0.000	0.000	0.000
138	E	189	ASP	-1	-0.845	-0.933	34.633	0.139	0.139	0.000	0.000	0.000	0.000
139	E	190	HIS	0	0.042	0.011	33.769	0.004	0.004	0.000	0.000	0.000	0.000
140	E	191	SER	0	-0.071	-0.019	37.037	0.016	0.016	0.000	0.000	0.000	0.000
141	E	192	LYS	1	0.845	0.922	39.295	-0.151	-0.151	0.000	0.000	0.000	0.000
142	E	193	ASP	-1	-0.732	-0.854	34.587	0.240	0.240	0.000	0.000	0.000	0.000
143	E	194	GLY	0	0.028	0.018	33.802	0.012	0.012	0.000	0.000	0.000	0.000
144	E	195	ARG	1	0.850	0.914	34.663	-0.222	-0.222	0.000	0.000	0.000	0.000
145	E	196	TRP	0	-0.068	-0.045	35.851	-0.014	-0.014	0.000	0.000	0.000	0.000
146	E	197	THR	0	-0.083	-0.054	34.198	-0.019	-0.019	0.000	0.000	0.000	0.000
147	E	198	GLU	-1	-0.836	-0.896	30.608	0.235	0.235	0.000	0.000	0.000	0.000
148	E	199	LEU	0	-0.047	-0.027	28.712	-0.016	-0.016	0.000	0.000	0.000	0.000
149	E	200	ALA	0	-0.026	-0.026	27.924	-0.006	-0.006	0.000	0.000	0.000	0.000
150	E	201	GLY	0	0.072	0.016	27.869	0.011	0.011	0.000	0.000	0.000	0.000
151	E	202	CYS	0	-0.158	-0.048	22.796	-0.004	-0.004	0.000	0.000	0.000	0.000
152	E	203	THR	0	-0.002	0.000	28.438	0.024	0.024	0.000	0.000	0.000	0.000
153	E	204	ALA	0	-0.018	-0.035	25.088	0.033	0.033	0.000	0.000	0.000	0.000
154	E	205	ASP	-1	-0.897	-0.931	27.185	0.602	0.602	0.000	0.000	0.000	0.000
155	E	206	PHE	0	0.019	-0.013	23.597	0.068	0.068	0.000	0.000	0.000	0.000
156	E	207	ARG	1	0.787	0.879	25.121	-0.459	-0.459	0.000	0.000	0.000	0.000
157	E	208	ASN	0	-0.066	-0.057	27.883	0.009	0.009	0.000	0.000	0.000	0.000
158	E	209	ARG	1	0.835	0.923	24.715	-0.839	-0.839	0.000	0.000	0.000	0.000
159	E	210	ASP	-1	-0.990	-0.992	25.795	0.811	0.811	0.000	0.000	0.000	0.000
160	E	211	HIS	0	-0.018	-0.002	22.037	-0.054	-0.054	0.000	0.000	0.000	0.000
161	E	212	ASP	-1	-0.874	-0.928	17.760	1.739	1.739	0.000	0.000	0.000	0.000
162	E	213	THR	0	-0.041	-0.014	19.221	-0.088	-0.088	0.000	0.000	0.000	0.000
163	E	214	PHE	0	-0.002	-0.020	13.671	0.137	0.137	0.000	0.000	0.000	0.000
164	E	215	LEU	0	-0.002	-0.001	15.931	-0.171	-0.171	0.000	0.000	0.000	0.000
165	E	216	ALA	0	-0.011	-0.001	13.752	0.255	0.255	0.000	0.000	0.000	0.000
166	E	217	VAL	0	0.014	0.013	14.681	-0.168	-0.168	0.000	0.000	0.000	0.000
167	E	218	ARG	1	0.950	0.977	14.071	0.038	0.038	0.000	0.000	0.000	0.000
168	E	219	TYR	0	-0.007	-0.027	15.699	-0.032	-0.032	0.000	0.000	0.000	0.000
169	E	220	SER	0	-0.041	-0.061	15.721	-0.145	-0.145	0.000	0.000	0.000	0.000
170	E	221	ARG	1	0.807	0.897	17.785	0.768	0.768	0.000	0.000	0.000	0.000
171	E	222	GLY	0	0.029	0.032	20.880	0.036	0.036	0.000	0.000	0.000	0.000
172	E	223	ARG	1	0.791	0.881	20.462	0.004	0.004	0.000	0.000	0.000	0.000
173	E	224	LEU	0	0.012	0.012	19.762	-0.038	-0.038	0.000	0.000	0.000	0.000
174	E	225	THR	0	-0.050	-0.046	18.815	-0.016	-0.016	0.000	0.000	0.000	0.000
175	E	226	VAL	0	-0.009	-0.002	18.764	0.044	0.044	0.000	0.000	0.000	0.000
176	E	227	MET	0	-0.040	-0.013	14.573	-0.086	-0.086	0.000	0.000	0.000	0.000
177	E	228	THR	0	0.016	-0.005	18.465	0.061	0.061	0.000	0.000	0.000	0.000
178	E	229	ASP	-1	-0.849	-0.925	16.839	1.684	1.684	0.000	0.000	0.000	0.000
179	E	230	LEU	0	-0.001	-0.012	18.815	0.046	0.046	0.000	0.000	0.000	0.000
180	E	231	GLU	-1	-0.875	-0.926	21.597	0.732	0.732	0.000	0.000	0.000	0.000
181	E	232	ASP	-1	-0.900	-0.947	20.672	1.289	1.289	0.000	0.000	0.000	0.000
182	E	233	LYS	1	0.846	0.929	20.911	-0.843	-0.843	0.000	0.000	0.000	0.000
183	E	234	ASN	0	-0.052	-0.008	14.202	0.299	0.299	0.000	0.000	0.000	0.000
184	E	235	GLU	-1	-0.897	-0.958	16.735	0.976	0.976	0.000	0.000	0.000	0.000
185	E	236	TRP	0	-0.030	-0.010	12.084	-0.104	-0.104	0.000	0.000	0.000	0.000
186	E	237	LYS	1	0.942	0.978	17.551	-0.773	-0.773	0.000	0.000	0.000	0.000
187	E	238	ASN	0	-0.012	-0.017	20.846	0.050	0.050	0.000	0.000	0.000	0.000
188	E	240	ILE	0	0.053	0.028	23.214	-0.055	-0.055	0.000	0.000	0.000	0.000
189	E	241	ASP	-1	-0.842	-0.904	22.784	0.214	0.214	0.000	0.000	0.000	0.000
190	E	242	ILE	0	0.032	0.034	24.219	-0.021	-0.021	0.000	0.000	0.000	0.000
191	E	243	THR	0	-0.042	-0.033	24.515	-0.018	-0.018	0.000	0.000	0.000	0.000
192	E	244	GLY	0	0.033	0.016	26.314	0.017	0.017	0.000	0.000	0.000	0.000
193	E	245	VAL	0	0.043	0.044	24.222	-0.008	-0.008	0.000	0.000	0.000	0.000
194	E	246	ARG	1	0.935	0.985	24.745	0.223	0.223	0.000	0.000	0.000	0.000
195	E	247	LEU	0	0.038	0.006	21.815	0.047	0.047	0.000	0.000	0.000	0.000
196	E	248	PRO	0	-0.008	0.026	23.133	-0.055	-0.055	0.000	0.000	0.000	0.000
197	E	249	THR	0	-0.013	0.004	18.476	0.023	0.023	0.000	0.000	0.000	0.000
198	E	250	GLY	0	0.016	-0.018	19.495	0.046	0.046	0.000	0.000	0.000	0.000
199	E	251	TYR	0	-0.026	-0.009	20.420	0.066	0.066	0.000	0.000	0.000	0.000
200	E	252	TYR	0	0.008	0.000	19.069	-0.067	-0.067	0.000	0.000	0.000	0.000
201	E	253	PHE	0	0.032	0.009	13.707	0.051	0.051	0.000	0.000	0.000	0.000
202	E	254	GLY	0	0.014	0.002	17.942	-0.020	-0.020	0.000	0.000	0.000	0.000
203	E	255	ALA	0	-0.036	-0.010	19.238	0.046	0.046	0.000	0.000	0.000	0.000
204	E	256	SER	0	-0.018	-0.020	20.993	-0.030	-0.030	0.000	0.000	0.000	0.000
205	E	257	ALA	0	0.038	0.022	24.552	0.045	0.045	0.000	0.000	0.000	0.000
206	E	258	GLY	0	0.021	0.016	27.008	-0.034	-0.034	0.000	0.000	0.000	0.000
207	E	259	THR	0	-0.063	-0.035	30.824	0.020	0.020	0.000	0.000	0.000	0.000
208	E	260	GLY	0	0.073	0.051	33.620	-0.021	-0.021	0.000	0.000	0.000	0.000
209	E	261	ASP	-1	-0.904	-0.971	37.307	0.220	0.220	0.000	0.000	0.000	0.000
210	E	262	LEU	0	-0.078	-0.013	36.645	0.005	0.005	0.000	0.000	0.000	0.000
211	E	263	SER	0	-0.047	-0.041	33.664	-0.008	-0.008	0.000	0.000	0.000	0.000
212	E	264	ASP	-1	-0.680	-0.832	28.963	0.506	0.506	0.000	0.000	0.000	0.000
213	E	265	ASN	0	-0.105	-0.061	27.064	-0.045	-0.045	0.000	0.000	0.000	0.000
214	E	266	HIS	0	0.006	0.005	25.023	0.046	0.046	0.000	0.000	0.000	0.000
215	E	267	ASP	-1	-0.752	-0.842	21.340	0.735	0.735	0.000	0.000	0.000	0.000
216	E	268	ILE	0	0.031	0.002	16.051	0.075	0.075	0.000	0.000	0.000	0.000
217	E	269	ILE	0	-0.002	0.017	14.651	-0.030	-0.030	0.000	0.000	0.000	0.000
218	E	270	SER	0	-0.058	-0.029	10.910	0.370	0.370	0.000	0.000	0.000	0.000
219	E	271	MET	0	0.008	0.025	11.995	-0.053	-0.053	0.000	0.000	0.000	0.000
220	E	272	LYS	1	0.913	0.945	5.963	-4.453	-4.453	0.000	0.000	0.000	0.000
221	E	273	LEU	0	0.068	0.045	8.309	0.080	0.080	0.000	0.000	0.000	0.000
223	E	275	GLN	0	0.030	0.003	6.825	-0.346	-0.346	0.000	0.000	0.000	0.000
224	E	276	LEU	0	-0.051	-0.018	7.861	-0.535	-0.535	0.000	0.000	0.000	0.000
225	E	277	MET	0	-0.045	-0.019	8.404	-0.205	-0.205	0.000	0.000	0.000	0.000
226	E	278	VAL	0	-0.049	-0.022	11.214	0.237	0.237	0.000	0.000	0.000	0.000
227	E	279	GLU	-1	-0.889	-0.940	14.862	-1.231	-1.231	0.000	0.000	0.000	0.000
228	E	280	HIS	1	0.741	0.828	17.823	1.178	1.178	0.000	0.000	0.000	0.000
229	E	281	THR	0	0.012	-0.002	21.188	-0.033	-0.033	0.000	0.000	0.000	0.000
230	E	282	PRO	0	0.017	-0.022	24.420	-0.006	-0.006	0.000	0.000	0.000	0.000
231	E	283	ASP	-1	-0.912	-0.933	25.706	-0.545	-0.545	0.000	0.000	0.000	0.000
232	E	284	GLU	-1	-0.724	-0.831	23.289	-0.717	-0.717	0.000	0.000	0.000	0.000
233	E	285	GLU	-1	-0.841	-0.914	19.240	-1.273	-1.273	0.000	0.000	0.000	0.000
234	E	286	ASN	0	-0.062	-0.049	22.518	-0.050	-0.050	0.000	0.000	0.000	0.000
235	E	287	ILE	0	-0.035	0.009	25.343	0.041	0.041	0.000	0.000	0.000	0.000
236	E	288	ASP	-1	-0.871	-0.934	25.777	-0.494	-0.494	0.000	0.000	0.000	0.000
237	E	289	TRP	0	0.047	-0.008	20.790	0.033	0.033	0.000	0.000	0.000	0.000
238	E	290	THR	0	-0.090	-0.040	22.914	0.050	0.050	0.000	0.000	0.000	0.000
239	E	291	LYS	1	0.924	0.949	25.035	0.370	0.370	0.000	0.000	0.000	0.000
240	E	292	ILE	0	-0.064	-0.005	24.336	0.035	0.035	0.000	0.000	0.000	0.000
241	E	293	GLU	-1	-0.863	-0.931	27.612	-0.131	-0.131	0.000	0.000	0.000	0.000
242	E	294	PRO	0	-0.042	-0.024	26.898	-0.004	-0.004	0.000	0.000	0.000	0.000
243	E	295	SER	0	-0.037	-0.018	28.552	0.015	0.015	0.000	0.000	0.000	0.000
244	E	296	VAL	-1	-0.905	-0.942	28.816	-0.098	-0.098	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:52:GLU)