FMO DATABASE

FMODB ID: 9QNJ2

Calculation Name: 1MFB-H-Xray547

Preferred Name:

Target Type:

Ligand Name: alpha-d-galactopyranose | alpha-d-mannopyranose | alpha-l-rhamnopyranose | alpha-d-abequopyranose

Ligand 3-letter code: GLA | MAN | RAM | ABE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MFB

Chain ID: H

ChEMBL ID:

UniProt ID:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2178488.692601
FMO2-HF: Nuclear repulsion	2095697.602987
FMO2-HF: Total energy	-82791.089614
FMO2-MP2: Total energy	-83031.052471

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(H:251:GLU)

Summations of interaction energy for fragment #1(H:251: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.
-18.594	-22.603	17.348	-7.514	-5.824	0.066

Interaction energy analysis for fragmet #1(H:251:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : 0.000

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	H	253	GLN	0	-0.026	-0.016	3.345	4.406	6.417	0.033	-0.830	-1.214	-0.001
26	H	276	GLY	0	0.030	0.012	4.339	-0.606	-0.598	-0.001	-0.044	0.037	0.000
27	H	277	TYR	0	0.014	0.003	5.201	3.111	3.217	-0.001	-0.008	-0.097	0.000
106	H	357	TYR	0	-0.056	-0.057	1.645	-27.151	-33.285	17.317	-6.632	-4.550	0.067
4	H	254	VAL	0	0.014	0.013	6.003	0.065	0.065	0.000	0.000	0.000	0.000
5	H	255	GLN	0	-0.003	-0.003	9.328	0.111	0.111	0.000	0.000	0.000	0.000
6	H	256	GLN	0	0.032	-0.007	11.775	0.498	0.498	0.000	0.000	0.000	0.000
7	H	257	SER	0	-0.012	0.010	15.504	-0.240	-0.240	0.000	0.000	0.000	0.000
8	H	258	GLY	0	0.032	0.005	18.696	0.164	0.164	0.000	0.000	0.000	0.000
9	H	259	THR	0	-0.033	-0.022	20.155	0.095	0.095	0.000	0.000	0.000	0.000
10	H	260	VAL	0	-0.003	0.008	23.404	-0.092	-0.092	0.000	0.000	0.000	0.000
11	H	261	LEU	0	-0.011	-0.003	26.459	0.094	0.094	0.000	0.000	0.000	0.000
12	H	262	ALA	0	-0.003	-0.002	30.179	-0.052	-0.052	0.000	0.000	0.000	0.000
13	H	263	ARG	1	0.868	0.913	32.674	0.151	0.151	0.000	0.000	0.000	0.000
14	H	264	PRO	0	0.043	0.005	35.694	-0.004	-0.004	0.000	0.000	0.000	0.000
15	H	265	GLY	0	-0.012	0.000	37.478	-0.025	-0.025	0.000	0.000	0.000	0.000
16	H	266	ALA	0	-0.032	-0.003	34.380	-0.019	-0.019	0.000	0.000	0.000	0.000
17	H	267	SER	0	-0.023	-0.024	31.847	0.062	0.062	0.000	0.000	0.000	0.000
18	H	268	VAL	0	-0.005	-0.002	27.338	-0.048	-0.048	0.000	0.000	0.000	0.000
19	H	269	LYS	1	0.912	0.968	24.349	0.784	0.784	0.000	0.000	0.000	0.000
20	H	270	MET	0	0.005	0.026	21.100	-0.065	-0.065	0.000	0.000	0.000	0.000
21	H	271	SER	0	0.007	-0.017	18.237	0.007	0.007	0.000	0.000	0.000	0.000
22	H	272	CYS	0	-0.075	-0.025	14.920	-0.072	-0.072	0.000	0.000	0.000	0.000
23	H	273	LYS	1	0.928	0.994	11.363	5.068	5.068	0.000	0.000	0.000	0.000
24	H	274	ALA	0	0.026	0.022	10.409	0.127	0.127	0.000	0.000	0.000	0.000
25	H	275	SER	0	0.000	-0.021	5.840	-0.854	-0.854	0.000	0.000	0.000	0.000
28	H	278	THR	0	0.024	0.012	8.094	-0.561	-0.561	0.000	0.000	0.000	0.000
29	H	279	PHE	0	0.024	0.004	11.877	0.743	0.743	0.000	0.000	0.000	0.000
30	H	280	THR	0	0.042	0.011	13.648	0.280	0.280	0.000	0.000	0.000	0.000
31	H	281	ASN	0	0.004	0.007	13.950	0.023	0.023	0.000	0.000	0.000	0.000
32	H	282	TYR	0	-0.036	-0.011	10.422	0.205	0.205	0.000	0.000	0.000	0.000
33	H	283	TRP	0	0.002	-0.002	14.953	-0.462	-0.462	0.000	0.000	0.000	0.000
34	H	284	MET	0	-0.021	0.000	13.063	0.443	0.443	0.000	0.000	0.000	0.000
35	H	285	HIS	0	0.040	0.023	15.970	-0.270	-0.270	0.000	0.000	0.000	0.000
36	H	286	TRP	0	0.035	0.002	17.106	-0.006	-0.006	0.000	0.000	0.000	0.000
37	H	287	ILE	0	-0.008	-0.004	17.612	0.028	0.028	0.000	0.000	0.000	0.000
38	H	288	LYS	1	0.864	0.936	20.433	-0.599	-0.599	0.000	0.000	0.000	0.000
39	H	289	GLN	0	0.061	0.043	20.931	0.120	0.120	0.000	0.000	0.000	0.000
40	H	290	ARG	1	0.885	0.937	23.403	-0.575	-0.575	0.000	0.000	0.000	0.000
41	H	291	PRO	0	0.000	-0.001	26.877	0.084	0.084	0.000	0.000	0.000	0.000
42	H	292	GLY	0	0.036	0.026	27.873	0.055	0.055	0.000	0.000	0.000	0.000
43	H	293	GLN	0	-0.038	-0.033	28.396	-0.041	-0.041	0.000	0.000	0.000	0.000
44	H	294	GLY	0	0.028	0.036	25.313	0.020	0.020	0.000	0.000	0.000	0.000
45	H	295	LEU	0	-0.008	-0.015	19.457	-0.052	-0.052	0.000	0.000	0.000	0.000
46	H	296	GLU	-1	-0.801	-0.881	23.487	0.700	0.700	0.000	0.000	0.000	0.000
47	H	297	TRP	0	0.003	-0.002	20.191	-0.080	-0.080	0.000	0.000	0.000	0.000
48	H	298	ILE	0	-0.011	-0.002	22.651	-0.109	-0.109	0.000	0.000	0.000	0.000
49	H	299	GLY	0	0.045	0.001	22.689	-0.110	-0.110	0.000	0.000	0.000	0.000
50	H	300	ALA	0	-0.055	-0.010	19.739	0.124	0.124	0.000	0.000	0.000	0.000
51	H	301	ILE	0	0.017	0.001	19.947	-0.109	-0.109	0.000	0.000	0.000	0.000
52	H	302	TYR	0	0.019	0.024	17.809	-0.011	-0.011	0.000	0.000	0.000	0.000
53	H	303	PRO	0	0.010	-0.005	16.938	-0.107	-0.107	0.000	0.000	0.000	0.000
54	H	304	GLY	0	0.016	0.012	19.551	-0.173	-0.173	0.000	0.000	0.000	0.000
55	H	305	ASN	0	-0.031	-0.019	20.786	-0.016	-0.016	0.000	0.000	0.000	0.000
56	H	306	SER	0	-0.033	-0.007	23.096	-0.013	-0.013	0.000	0.000	0.000	0.000
57	H	307	ALA	0	0.028	0.033	24.364	0.032	0.032	0.000	0.000	0.000	0.000
58	H	308	THR	0	-0.035	-0.034	23.858	0.029	0.029	0.000	0.000	0.000	0.000
59	H	309	PHE	0	-0.016	0.010	23.539	0.009	0.009	0.000	0.000	0.000	0.000
60	H	310	TYR	0	0.022	0.005	25.041	-0.006	-0.006	0.000	0.000	0.000	0.000
61	H	311	ASN	0	-0.016	-0.011	26.823	-0.053	-0.053	0.000	0.000	0.000	0.000
62	H	312	HIS	0	0.029	0.001	28.500	-0.080	-0.080	0.000	0.000	0.000	0.000
63	H	313	LYS	1	0.843	0.906	30.364	-0.666	-0.666	0.000	0.000	0.000	0.000
64	H	314	PHE	0	0.007	-0.005	27.846	-0.031	-0.031	0.000	0.000	0.000	0.000
65	H	315	ARG	1	0.925	0.982	30.414	-0.426	-0.426	0.000	0.000	0.000	0.000
66	H	316	ALA	0	0.028	0.017	32.218	-0.040	-0.040	0.000	0.000	0.000	0.000
67	H	317	LYS	1	0.771	0.905	30.042	-0.190	-0.190	0.000	0.000	0.000	0.000
68	H	318	THR	0	-0.005	-0.028	26.755	-0.022	-0.022	0.000	0.000	0.000	0.000
69	H	319	LYS	1	0.957	0.989	28.223	0.150	0.150	0.000	0.000	0.000	0.000
70	H	320	LEU	0	0.022	0.018	22.592	-0.060	-0.060	0.000	0.000	0.000	0.000
71	H	321	THR	0	-0.046	-0.028	23.694	-0.063	-0.063	0.000	0.000	0.000	0.000
72	H	322	ALA	0	0.017	0.000	19.785	-0.009	-0.009	0.000	0.000	0.000	0.000
73	H	323	VAL	0	0.016	0.021	20.135	0.051	0.051	0.000	0.000	0.000	0.000
74	H	324	THR	0	0.025	-0.008	18.338	-0.265	-0.265	0.000	0.000	0.000	0.000
75	H	325	SER	0	0.013	0.013	17.600	-0.220	-0.220	0.000	0.000	0.000	0.000
76	H	326	THR	0	-0.016	-0.011	17.038	-0.237	-0.237	0.000	0.000	0.000	0.000
77	H	327	ILE	0	-0.010	0.005	10.826	-0.321	-0.321	0.000	0.000	0.000	0.000
78	H	328	THR	0	0.001	-0.003	14.013	-0.248	-0.248	0.000	0.000	0.000	0.000
79	H	329	ALA	0	-0.002	0.007	16.676	0.223	0.223	0.000	0.000	0.000	0.000
80	H	330	TYR	0	-0.015	-0.035	18.844	-0.162	-0.162	0.000	0.000	0.000	0.000
81	H	331	MET	0	-0.001	0.019	21.780	0.174	0.174	0.000	0.000	0.000	0.000
82	H	332	GLU	-1	-0.936	-0.962	23.770	-0.360	-0.360	0.000	0.000	0.000	0.000
83	H	333	LEU	0	-0.015	-0.007	25.880	0.092	0.092	0.000	0.000	0.000	0.000
84	H	334	SER	0	0.042	0.015	29.181	-0.047	-0.047	0.000	0.000	0.000	0.000
85	H	335	SER	0	0.055	0.014	32.970	0.038	0.038	0.000	0.000	0.000	0.000
86	H	336	LEU	0	-0.071	-0.021	30.179	0.050	0.050	0.000	0.000	0.000	0.000
87	H	337	THR	0	0.024	-0.001	34.014	-0.003	-0.003	0.000	0.000	0.000	0.000
88	H	338	ASN	0	0.068	0.031	33.906	-0.004	-0.004	0.000	0.000	0.000	0.000
89	H	339	GLU	-1	-0.860	-0.942	33.367	0.304	0.304	0.000	0.000	0.000	0.000
90	H	340	ASP	-1	-0.822	-0.880	30.186	0.310	0.310	0.000	0.000	0.000	0.000
91	H	341	SER	0	0.001	0.014	28.868	-0.023	-0.023	0.000	0.000	0.000	0.000
92	H	342	ALA	0	-0.024	-0.011	25.645	0.073	0.073	0.000	0.000	0.000	0.000
93	H	343	VAL	0	0.017	0.028	20.055	-0.129	-0.129	0.000	0.000	0.000	0.000
94	H	344	TYR	0	-0.005	-0.027	21.194	0.169	0.169	0.000	0.000	0.000	0.000
95	H	345	TYR	0	0.014	0.012	15.534	-0.129	-0.129	0.000	0.000	0.000	0.000
96	H	347	THR	0	0.002	-0.021	12.441	0.132	0.132	0.000	0.000	0.000	0.000
97	H	348	ARG	1	0.818	0.916	6.194	-6.879	-6.879	0.000	0.000	0.000	0.000
98	H	349	GLY	0	0.014	0.018	11.896	0.818	0.818	0.000	0.000	0.000	0.000
99	H	350	GLY	0	0.013	-0.001	14.254	-0.355	-0.355	0.000	0.000	0.000	0.000
100	H	351	HIS	0	-0.003	-0.005	14.905	-0.291	-0.291	0.000	0.000	0.000	0.000
101	H	352	GLY	0	0.019	0.007	17.092	0.299	0.299	0.000	0.000	0.000	0.000
102	H	353	TYR	0	-0.071	-0.044	10.455	-0.265	-0.265	0.000	0.000	0.000	0.000
103	H	354	TYR	0	0.028	-0.001	16.102	-0.101	-0.101	0.000	0.000	0.000	0.000
104	H	355	GLY	0	0.054	0.015	12.381	-0.384	-0.384	0.000	0.000	0.000	0.000
105	H	356	ASP	-1	-0.778	-0.833	8.420	7.735	7.735	0.000	0.000	0.000	0.000
107	H	358	TRP	0	-0.005	-0.025	7.893	-2.512	-2.512	0.000	0.000	0.000	0.000
108	H	359	GLY	0	-0.011	0.000	10.031	-0.077	-0.077	0.000	0.000	0.000	0.000
109	H	360	GLN	0	-0.004	-0.025	11.202	0.188	0.188	0.000	0.000	0.000	0.000
110	H	361	GLY	0	0.024	0.018	13.762	0.040	0.040	0.000	0.000	0.000	0.000
111	H	362	ALA	0	-0.011	-0.003	17.372	-0.252	-0.252	0.000	0.000	0.000	0.000
112	H	363	SER	0	-0.018	-0.010	19.996	0.143	0.143	0.000	0.000	0.000	0.000
113	H	364	LEU	0	0.011	0.007	23.261	-0.144	-0.144	0.000	0.000	0.000	0.000
114	H	365	THR	0	-0.008	-0.008	26.535	0.095	0.095	0.000	0.000	0.000	0.000
115	H	366	VAL	0	-0.019	-0.009	30.007	-0.069	-0.069	0.000	0.000	0.000	0.000
116	H	367	SER	0	0.040	-0.001	33.102	0.028	0.028	0.000	0.000	0.000	0.000
117	H	368	SER	0	0.016	0.003	36.273	-0.043	-0.043	0.000	0.000	0.000	0.000
118	H	369	ALA	0	-0.023	0.013	37.929	-0.019	-0.019	0.000	0.000	0.000	0.000
119	H	370	LYS	1	0.956	0.972	38.482	0.060	0.060	0.000	0.000	0.000	0.000
120	H	371	THR	0	-0.008	-0.002	36.854	0.026	0.026	0.000	0.000	0.000	0.000
121	H	372	THR	0	-0.026	-0.009	38.685	-0.002	-0.002	0.000	0.000	0.000	0.000
122	H	373	PRO	0	0.023	0.016	39.199	0.004	0.004	0.000	0.000	0.000	0.000
123	H	374	PRO	0	-0.020	-0.001	38.524	0.019	0.019	0.000	0.000	0.000	0.000
124	H	375	SER	0	0.003	0.002	40.900	-0.014	-0.014	0.000	0.000	0.000	0.000
125	H	376	VAL	0	-0.008	-0.008	41.114	0.023	0.023	0.000	0.000	0.000	0.000
126	H	377	TYR	0	-0.019	-0.018	43.722	-0.010	-0.010	0.000	0.000	0.000	0.000
127	H	378	PRO	0	0.007	0.007	44.544	0.012	0.012	0.000	0.000	0.000	0.000
128	H	379	LEU	0	-0.064	-0.035	42.364	0.004	0.004	0.000	0.000	0.000	0.000
129	H	380	ALA	0	0.054	0.028	45.904	0.009	0.009	0.000	0.000	0.000	0.000
130	H	381	PRO	0	-0.016	-0.022	47.564	-0.004	-0.004	0.000	0.000	0.000	0.000
131	H	382	GLY	0	0.032	0.011	50.278	-0.001	-0.001	0.000	0.000	0.000	0.000
132	H	383	SER	0	-0.019	-0.026	52.490	-0.003	-0.003	0.000	0.000	0.000	0.000
133	H	384	ALA	0	0.051	0.032	51.748	0.011	0.011	0.000	0.000	0.000	0.000
134	H	385	ALA	0	-0.015	0.015	53.037	0.011	0.011	0.000	0.000	0.000	0.000
135	H	386	GLN	0	-0.037	-0.010	54.985	-0.007	-0.007	0.000	0.000	0.000	0.000
136	H	387	THR	0	-0.036	-0.023	50.202	0.013	0.013	0.000	0.000	0.000	0.000
137	H	388	ASP	-1	-0.871	-0.931	51.294	0.228	0.228	0.000	0.000	0.000	0.000
138	H	389	SER	0	-0.035	-0.023	48.963	0.001	0.001	0.000	0.000	0.000	0.000
139	H	390	MET	0	-0.055	-0.012	41.783	0.001	0.001	0.000	0.000	0.000	0.000
140	H	391	VAL	0	0.034	0.027	46.071	0.004	0.004	0.000	0.000	0.000	0.000
141	H	392	THR	0	-0.019	-0.018	41.379	0.003	0.003	0.000	0.000	0.000	0.000
142	H	393	LEU	0	-0.018	0.001	43.238	-0.011	-0.011	0.000	0.000	0.000	0.000
143	H	394	GLY	0	0.057	0.004	41.223	0.024	0.024	0.000	0.000	0.000	0.000
144	H	395	CYS	0	-0.111	-0.019	39.733	-0.031	-0.031	0.000	0.000	0.000	0.000
145	H	396	LEU	0	0.008	0.018	39.961	0.020	0.020	0.000	0.000	0.000	0.000
146	H	397	VAL	0	-0.005	-0.007	37.117	-0.031	-0.031	0.000	0.000	0.000	0.000
147	H	398	LYS	1	0.993	0.983	38.795	-0.107	-0.107	0.000	0.000	0.000	0.000
148	H	399	GLY	0	0.024	0.017	40.542	-0.025	-0.025	0.000	0.000	0.000	0.000
149	H	400	TYR	0	0.000	-0.027	32.978	-0.018	-0.018	0.000	0.000	0.000	0.000
150	H	401	PHE	0	0.027	0.009	34.552	0.023	0.023	0.000	0.000	0.000	0.000
151	H	402	PRO	0	-0.012	0.000	31.800	-0.027	-0.027	0.000	0.000	0.000	0.000
152	H	403	GLU	-1	-0.778	-0.870	29.354	0.136	0.136	0.000	0.000	0.000	0.000
153	H	404	PRO	0	-0.042	-0.013	27.541	-0.050	-0.050	0.000	0.000	0.000	0.000
154	H	405	VAL	0	0.004	-0.015	30.306	-0.052	-0.052	0.000	0.000	0.000	0.000
155	H	406	THR	0	-0.049	-0.022	29.644	0.011	0.011	0.000	0.000	0.000	0.000
156	H	407	VAL	0	-0.001	-0.017	32.344	-0.008	-0.008	0.000	0.000	0.000	0.000
157	H	408	THR	0	-0.016	-0.001	33.240	0.004	0.004	0.000	0.000	0.000	0.000
158	H	409	TRP	0	0.021	0.007	35.641	-0.002	-0.002	0.000	0.000	0.000	0.000
159	H	410	ASN	0	0.025	-0.003	38.359	-0.005	-0.005	0.000	0.000	0.000	0.000
160	H	411	SER	0	-0.007	-0.009	38.158	-0.004	-0.004	0.000	0.000	0.000	0.000
161	H	412	GLY	0	-0.005	0.005	35.025	-0.033	-0.033	0.000	0.000	0.000	0.000
162	H	413	SER	0	-0.039	-0.020	35.502	0.008	0.008	0.000	0.000	0.000	0.000
163	H	414	LEU	0	-0.042	-0.011	38.202	0.023	0.023	0.000	0.000	0.000	0.000
164	H	415	SER	0	0.022	0.001	33.081	0.011	0.011	0.000	0.000	0.000	0.000
165	H	416	SER	0	0.023	0.008	33.983	0.036	0.036	0.000	0.000	0.000	0.000
166	H	417	GLY	0	0.032	0.006	34.887	-0.017	-0.017	0.000	0.000	0.000	0.000
167	H	418	VAL	0	-0.043	-0.013	33.841	-0.008	-0.008	0.000	0.000	0.000	0.000
168	H	419	HIS	0	0.008	0.013	32.981	0.063	0.063	0.000	0.000	0.000	0.000
169	H	420	THR	0	-0.002	0.001	31.596	-0.059	-0.059	0.000	0.000	0.000	0.000
170	H	421	PHE	0	-0.018	0.006	31.201	0.050	0.050	0.000	0.000	0.000	0.000
171	H	422	PRO	0	0.016	0.001	28.829	-0.051	-0.051	0.000	0.000	0.000	0.000
172	H	423	ALA	0	-0.003	0.004	30.771	-0.007	-0.007	0.000	0.000	0.000	0.000
173	H	424	VAL	0	-0.018	-0.006	32.620	0.043	0.043	0.000	0.000	0.000	0.000
174	H	425	LEU	0	-0.028	-0.009	34.238	-0.041	-0.041	0.000	0.000	0.000	0.000
175	H	426	GLN	0	0.013	0.006	36.556	0.001	0.001	0.000	0.000	0.000	0.000
176	H	427	SER	0	0.009	0.000	40.406	-0.031	-0.031	0.000	0.000	0.000	0.000
177	H	428	ASP	-1	-0.855	-0.926	38.240	0.129	0.129	0.000	0.000	0.000	0.000
178	H	429	LEU	0	-0.051	-0.016	38.138	-0.029	-0.029	0.000	0.000	0.000	0.000
179	H	430	TYR	0	0.016	0.007	31.269	0.011	0.011	0.000	0.000	0.000	0.000
180	H	431	THR	0	-0.042	-0.030	36.642	-0.043	-0.043	0.000	0.000	0.000	0.000
181	H	432	LEU	0	0.026	0.037	32.328	0.035	0.035	0.000	0.000	0.000	0.000
182	H	433	SER	0	-0.006	-0.014	35.818	-0.016	-0.016	0.000	0.000	0.000	0.000
183	H	434	SER	0	0.006	-0.004	35.175	0.022	0.022	0.000	0.000	0.000	0.000
184	H	435	SER	0	-0.006	-0.014	36.837	-0.003	-0.003	0.000	0.000	0.000	0.000
185	H	436	VAL	0	0.034	0.013	37.350	0.008	0.008	0.000	0.000	0.000	0.000
186	H	437	THR	0	-0.011	0.011	39.471	-0.001	-0.001	0.000	0.000	0.000	0.000
187	H	438	VAL	0	0.004	0.009	40.942	-0.001	-0.001	0.000	0.000	0.000	0.000
188	H	439	PRO	0	0.057	0.015	43.746	0.011	0.011	0.000	0.000	0.000	0.000
189	H	440	SER	0	0.003	-0.024	46.688	-0.012	-0.012	0.000	0.000	0.000	0.000
190	H	441	SER	0	0.012	0.015	49.981	-0.008	-0.008	0.000	0.000	0.000	0.000
191	H	442	THR	0	-0.041	-0.018	45.803	-0.014	-0.014	0.000	0.000	0.000	0.000
192	H	443	TRP	0	0.001	0.015	47.895	-0.011	-0.011	0.000	0.000	0.000	0.000
193	H	444	PRO	0	-0.028	-0.040	49.938	0.010	0.010	0.000	0.000	0.000	0.000
194	H	445	SER	0	-0.043	-0.022	51.845	-0.013	-0.013	0.000	0.000	0.000	0.000
195	H	446	GLU	-1	-0.864	-0.905	46.591	-0.007	-0.007	0.000	0.000	0.000	0.000
196	H	447	THR	0	-0.061	-0.046	47.161	0.011	0.011	0.000	0.000	0.000	0.000
197	H	448	VAL	0	0.032	0.028	43.275	-0.007	-0.007	0.000	0.000	0.000	0.000
198	H	449	THR	0	-0.004	-0.019	43.117	-0.002	-0.002	0.000	0.000	0.000	0.000
199	H	451	ASN	0	0.042	0.008	37.932	-0.003	-0.003	0.000	0.000	0.000	0.000
200	H	452	VAL	0	-0.008	-0.005	37.192	0.014	0.014	0.000	0.000	0.000	0.000
201	H	453	ALA	0	0.015	0.004	34.613	-0.024	-0.024	0.000	0.000	0.000	0.000
202	H	454	HIS	0	0.030	0.032	34.244	-0.004	-0.004	0.000	0.000	0.000	0.000
203	H	455	PRO	0	-0.019	-0.011	30.510	-0.018	-0.018	0.000	0.000	0.000	0.000
204	H	456	ALA	0	0.017	0.012	32.812	-0.023	-0.023	0.000	0.000	0.000	0.000
205	H	457	SER	0	0.004	-0.026	34.303	-0.011	-0.011	0.000	0.000	0.000	0.000
206	H	458	SER	0	0.008	0.004	36.582	-0.008	-0.008	0.000	0.000	0.000	0.000
207	H	459	THR	0	0.018	0.015	37.836	0.001	0.001	0.000	0.000	0.000	0.000
208	H	460	LYS	1	0.830	0.897	35.717	0.256	0.256	0.000	0.000	0.000	0.000
209	H	461	VAL	0	-0.009	0.005	39.930	0.000	0.000	0.000	0.000	0.000	0.000
210	H	462	ASP	-1	-0.804	-0.878	41.522	-0.091	-0.091	0.000	0.000	0.000	0.000
211	H	463	LYS	1	0.883	0.922	43.643	-0.012	-0.012	0.000	0.000	0.000	0.000
212	H	464	LYS	1	0.981	1.004	45.032	0.011	0.011	0.000	0.000	0.000	0.000
213	H	465	ILE	0	-0.028	-0.021	44.128	0.004	0.004	0.000	0.000	0.000	0.000
214	H	466	VAL	0	-0.041	-0.018	47.973	-0.006	-0.006	0.000	0.000	0.000	0.000
215	H	467	PRO	0	-0.014	-0.003	51.783	0.011	0.011	0.000	0.000	0.000	0.000
216	H	468	ARG	0	0.072	0.050	51.205	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:251:GLU)