FMO DATABASE

FMODB ID: GR7J1

Calculation Name: 4OHC-B-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion | 1,2-ethanediol

Ligand 3-letter code: ACT | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4OHC

Chain ID: B

ChEMBL ID:

UniProt ID: B4E589

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	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2674175.891223
FMO2-HF: Nuclear repulsion	2587287.962671
FMO2-HF: Total energy	-86887.928552
FMO2-MP2: Total energy	-87142.40085

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-98.596	-90.928	10.253	-7.927	-9.992	-0.066

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.788 / q_NPA : 0.874

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	4	TYR	0	0.010	0.005	3.309	-9.799	-7.645	0.008	-1.339	-0.822	-0.003
8	A	9	ILE	0	0.007	0.009	4.476	-4.194	-4.020	-0.001	-0.029	-0.143	0.000
11	A	12	THR	0	-0.087	-0.053	2.617	-0.390	0.234	0.262	-0.212	-0.674	-0.001
15	A	16	ILE	0	0.013	0.009	4.721	1.515	1.579	-0.001	-0.005	-0.058	0.000
56	A	57	ALA	0	0.013	0.009	2.353	-4.076	-3.446	1.295	-0.649	-1.277	0.000
57	A	58	LEU	0	0.009	-0.005	3.275	-1.871	-1.754	0.011	0.190	-0.317	-0.001
59	A	60	GLU	-1	-0.877	-0.925	1.877	-91.066	-88.955	7.885	-5.112	-4.883	-0.059
60	A	61	MET	0	-0.028	0.006	2.815	-2.373	-0.625	0.795	-0.765	-1.779	-0.002
61	A	62	ALA	0	0.025	0.016	5.017	3.343	3.389	-0.001	-0.006	-0.039	0.000
4	A	5	ASP	-1	-0.734	-0.827	6.085	-29.684	-29.684	0.000	0.000	0.000	0.000
5	A	6	ARG	1	0.878	0.893	8.497	18.767	18.767	0.000	0.000	0.000	0.000
6	A	7	GLN	0	-0.030	-0.002	10.166	1.044	1.044	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.019	-0.061	6.265	-3.207	-3.207	0.000	0.000	0.000	0.000
9	A	10	SER	0	0.037	0.024	6.011	1.289	1.289	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.796	-0.874	8.673	-23.795	-23.795	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.016	-0.024	5.840	1.124	1.124	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.019	0.007	7.443	2.152	2.152	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.929	0.964	7.225	33.057	33.057	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.017	-0.019	9.357	1.821	1.821	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.001	0.005	12.422	1.553	1.553	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.973	-0.971	9.483	-24.261	-24.261	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.073	-0.046	11.505	0.988	0.988	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.030	-0.007	14.224	1.293	1.293	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.011	0.005	14.412	0.684	0.684	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.019	-0.015	15.933	0.667	0.667	0.000	0.000	0.000	0.000
23	A	24	HIS	0	-0.053	-0.018	17.945	0.441	0.441	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.014	-0.012	19.554	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.002	-0.008	23.693	0.286	0.286	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.043	0.016	27.520	0.099	0.099	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.988	-0.964	29.814	-8.604	-8.604	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.933	0.952	31.917	9.120	9.120	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.005	0.005	29.881	-0.269	-0.269	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.040	-0.017	25.251	0.186	0.186	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.020	0.009	29.472	0.011	0.011	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.020	-0.012	25.640	-0.194	-0.194	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.005	-0.020	31.363	0.194	0.194	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.029	-0.012	32.035	0.209	0.209	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.036	0.021	34.518	0.179	0.179	0.000	0.000	0.000	0.000
36	A	37	TRP	0	-0.031	0.012	28.308	0.073	0.073	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.033	0.009	31.813	-0.115	-0.115	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.021	-0.026	25.721	-0.078	-0.078	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.007	0.024	26.293	0.038	0.038	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.005	0.001	21.942	-0.339	-0.339	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.003	0.013	21.881	0.474	0.474	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.005	-0.009	15.462	-0.567	-0.567	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.828	-0.879	18.630	-13.499	-13.499	0.000	0.000	0.000	0.000
44	A	45	CYS	0	0.024	0.013	15.146	-0.905	-0.905	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.883	0.904	15.198	12.324	12.324	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.971	0.993	16.458	13.558	13.558	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.058	0.031	10.851	-0.152	-0.152	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.016	0.013	12.066	-1.300	-1.300	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.054	-0.023	14.293	0.166	0.166	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.019	0.020	11.177	0.370	0.370	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.045	-0.033	10.197	-1.979	-1.979	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.955	0.976	7.148	21.211	21.211	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.079	0.045	5.704	-4.316	-4.316	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.918	0.960	6.392	17.838	17.838	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.961	0.989	5.376	35.824	35.824	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.011	0.011	6.377	2.425	2.425	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.769	-0.857	7.883	-29.639	-29.639	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.053	-0.016	5.404	0.430	0.430	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.037	-0.030	7.838	2.471	2.471	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.002	0.005	10.423	2.004	2.004	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.005	-0.023	10.393	1.086	1.086	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.708	0.842	8.976	29.866	29.866	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.737	-0.818	12.747	-21.379	-21.379	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.057	-0.014	15.363	1.282	1.282	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.013	0.004	15.855	1.130	1.130	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.034	-0.033	12.337	-0.379	-0.379	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.884	-0.931	16.673	-15.565	-15.565	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.047	-0.030	19.474	1.180	1.180	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.048	-0.025	17.126	0.335	0.335	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.739	-0.825	20.734	-12.710	-12.710	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.004	-0.004	21.611	0.211	0.211	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.017	0.000	16.621	-0.331	-0.331	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.029	0.019	19.883	0.363	0.363	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.012	-0.002	20.129	-0.372	-0.372	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.022	0.012	20.921	0.738	0.738	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.881	-0.917	22.628	-10.694	-10.694	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.043	-0.051	23.714	0.366	0.366	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.006	-0.005	19.969	-0.270	-0.270	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.060	0.036	18.299	-0.825	-0.825	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.025	0.004	18.045	-0.617	-0.617	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.009	-0.010	16.200	-0.252	-0.252	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.017	-0.009	12.181	-0.825	-0.825	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.046	0.033	13.982	-0.859	-0.859	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.029	0.007	16.562	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	91	TRP	0	-0.031	-0.034	11.344	-0.441	-0.441	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.012	0.003	11.396	-1.237	-1.237	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.008	-0.002	13.143	-0.144	-0.144	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.956	-0.972	13.771	-19.522	-19.522	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.789	0.865	6.377	34.197	34.197	0.000	0.000	0.000	0.000
95	A	96	MET	0	-0.018	-0.006	12.472	-0.997	-0.997	0.000	0.000	0.000	0.000
96	A	97	MET	0	-0.054	-0.010	14.880	1.038	1.038	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.008	0.014	17.663	0.956	0.956	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.024	-0.020	20.001	-0.153	-0.153	0.000	0.000	0.000	0.000
99	A	100	MET	0	-0.014	0.013	19.651	-0.365	-0.365	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.030	-0.029	21.894	0.367	0.367	0.000	0.000	0.000	0.000
101	A	102	TYR	0	-0.035	-0.025	22.602	-0.508	-0.508	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.006	0.015	24.639	0.539	0.539	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.845	0.905	26.805	9.367	9.367	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.896	0.929	26.450	11.260	11.260	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.940	0.969	30.664	8.954	8.954	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.032	0.021	33.785	-0.180	-0.180	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.829	0.895	33.729	9.112	9.112	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.004	0.009	37.052	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.000	-0.017	40.072	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.043	0.021	40.220	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.807	0.881	35.053	8.587	8.587	0.000	0.000	0.000	0.000
112	A	113	ASN	0	0.090	0.038	33.975	-0.296	-0.296	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.008	0.014	33.779	-0.222	-0.222	0.000	0.000	0.000	0.000
114	A	115	GLN	0	-0.066	-0.046	31.127	0.235	0.235	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.002	0.006	28.178	-0.380	-0.380	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.773	-0.837	28.059	-9.078	-9.078	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.035	0.012	27.070	-0.497	-0.497	0.000	0.000	0.000	0.000
118	A	119	HIS	0	-0.008	-0.002	27.895	0.403	0.403	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.007	0.000	27.037	-0.520	-0.520	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.923	-0.946	28.963	-9.775	-9.775	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.850	-0.898	30.354	-8.727	-8.727	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.013	0.008	31.509	0.009	0.009	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.037	-0.033	26.280	-0.297	-0.297	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.781	0.854	23.805	12.972	12.972	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.006	0.003	22.832	-0.496	-0.496	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.009	0.005	15.684	0.031	0.031	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.010	-0.001	20.267	0.042	0.042	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.030	0.016	15.625	-0.625	-0.625	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.850	-0.933	17.912	-12.189	-12.189	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.846	-0.932	15.817	-16.361	-16.361	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.001	-0.003	15.451	-1.050	-1.050	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.010	-0.024	17.852	0.904	0.904	0.000	0.000	0.000	0.000
133	A	134	THR	0	0.036	0.025	20.456	-0.460	-0.460	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.797	-0.925	23.286	-11.034	-11.034	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.026	-0.025	23.176	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.872	0.927	25.142	9.855	9.855	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.036	-0.016	25.650	0.183	0.183	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.824	0.890	20.763	13.844	13.844	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.051	0.029	25.955	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.030	-0.002	29.276	0.331	0.331	0.000	0.000	0.000	0.000
141	A	142	PHE	0	-0.003	-0.011	25.181	0.186	0.186	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.063	0.031	25.633	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	144	ASN	0	0.002	0.008	27.908	0.265	0.265	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.024	0.001	29.697	0.214	0.214	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.024	0.003	24.630	0.149	0.149	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.818	0.905	28.351	10.727	10.727	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.065	-0.032	31.450	0.363	0.363	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.038	-0.032	31.158	0.267	0.267	0.000	0.000	0.000	0.000
149	A	150	GLY	0	-0.007	0.004	33.078	0.096	0.096	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.015	0.000	27.439	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.010	-0.002	27.280	0.320	0.320	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.010	-0.007	24.210	-0.444	-0.444	0.000	0.000	0.000	0.000
153	A	154	ASN	0	0.022	0.001	24.529	0.260	0.260	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.080	0.053	19.497	-0.670	-0.670	0.000	0.000	0.000	0.000
155	A	156	CYS	0	-0.070	-0.034	19.948	0.258	0.258	0.000	0.000	0.000	0.000
156	A	157	PHE	0	0.061	0.020	10.513	-0.572	-0.572	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.043	-0.017	15.116	0.836	0.836	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.003	-0.003	10.083	-1.370	-1.370	0.000	0.000	0.000	0.000
159	A	160	PHE	0	0.001	-0.008	11.915	-0.862	-0.862	0.000	0.000	0.000	0.000
160	A	161	HIS	0	0.025	-0.005	14.493	0.441	0.441	0.000	0.000	0.000	0.000
161	A	162	TYR	0	0.019	-0.005	17.406	0.033	0.033	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.009	-0.009	19.231	0.494	0.494	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.038	0.039	21.279	0.109	0.109	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.010	0.004	24.532	0.472	0.472	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.985	1.001	25.867	8.833	8.833	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.804	-0.893	27.853	-10.203	-10.203	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.039	-0.013	23.105	-0.331	-0.331	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.017	0.027	21.629	-0.452	-0.452	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.044	0.016	24.192	0.022	0.022	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.009	0.002	27.160	0.165	0.165	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.019	-0.011	22.827	0.137	0.137	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.896	0.936	25.381	12.265	12.265	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.911	-0.962	27.719	-9.654	-9.654	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.095	-0.036	28.490	0.354	0.354	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.875	-0.934	28.665	-11.039	-11.039	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.045	-0.031	23.376	-0.213	-0.213	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.836	-0.894	21.323	-13.018	-13.018	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.051	-0.034	18.626	-0.223	-0.223	0.000	0.000	0.000	0.000
179	A	180	HIS	0	-0.027	-0.014	14.773	-1.212	-1.212	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.017	-0.019	13.552	0.256	0.256	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.048	-0.012	7.213	-0.933	-0.933	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.008	0.000	9.853	-1.244	-1.244	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.017	-0.024	11.982	1.491	1.491	0.000	0.000	0.000	0.000
184	A	185	TRP	0	0.038	-0.011	15.482	-0.758	-0.758	0.000	0.000	0.000	0.000
185	A	186	TRP	0	0.021	0.011	18.123	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.796	-0.861	12.697	-20.301	-20.301	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.005	-0.004	13.974	-0.347	-0.347	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.019	0.015	15.454	0.150	0.150	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.771	0.861	12.495	20.980	20.980	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.016	-0.016	11.841	0.008	0.008	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.006	0.004	15.247	0.338	0.338	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.821	0.893	18.113	13.321	13.321	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.020	-0.003	16.767	0.497	0.497	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.084	-0.045	16.782	0.105	0.105	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.015	0.012	17.870	0.114	0.114	0.000	0.000	0.000	0.000
196	A	197	TYR	0	-0.054	-0.032	15.934	0.066	0.066	0.000	0.000	0.000	0.000
197	A	198	PHE	0	-0.004	-0.008	18.584	0.245	0.245	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.866	-0.923	23.684	-10.334	-10.334	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.025	0.004	26.695	-0.175	-0.175	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.927	0.962	27.884	8.988	8.988	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.013	-0.016	25.087	0.181	0.181	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.007	-0.004	21.746	-0.194	-0.194	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.872	-0.939	25.037	-10.751	-10.751	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.873	-0.927	28.090	-9.174	-9.174	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.003	0.002	22.262	0.051	0.051	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.824	-0.899	24.483	-12.318	-12.318	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.921	0.960	25.812	9.116	9.116	0.000	0.000	0.000	0.000
208	A	209	PHE	0	0.018	-0.003	24.787	0.181	0.181	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.053	-0.030	21.262	-0.035	-0.035	0.000	0.000	0.000	0.000
210	A	211	HIS	0	-0.017	-0.013	25.475	0.100	0.100	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.007	0.014	28.233	0.209	0.209	0.000	0.000	0.000	0.000
212	A	213	PRO	0	-0.001	0.014	27.774	0.299	0.299	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.025	-0.006	29.859	0.141	0.141	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.941	-0.968	33.208	-8.441	-8.441	0.000	0.000	0.000	0.000
215	A	216	TRP	0	-0.028	-0.028	31.048	0.161	0.161	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.011	-0.013	32.139	0.104	0.104	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.058	0.035	33.617	0.159	0.159	0.000	0.000	0.000	0.000
218	A	219	ALA	0	-0.049	-0.025	36.244	0.200	0.200	0.000	0.000	0.000	0.000
219	A	220	HIS	1	0.769	0.875	33.809	9.043	9.043	0.000	0.000	0.000	0.000
220	A	221	GLY	0	-0.013	0.001	36.509	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	222	GLY	0	-0.030	-0.013	35.400	0.045	0.045	0.000	0.000	0.000	0.000
222	A	223	ALA	-1	-0.902	-0.926	34.987	-8.554	-8.554	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)