FMO DATABASE

FMODB ID: 7Y5LK

Calculation Name: 1MJ3-A-Xray547

Preferred Name: Enoyl-CoA hydratase 1

Target Type: SINGLE PROTEIN

Ligand Name: hexanoyl-coenzyme a

Ligand 3-letter code: HXC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MJ3

Chain ID: A

ChEMBL ID: CHEMBL3153

UniProt ID: P14604

Base Structure: X-ray

Registration Date: 2025-10-03

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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3169006.192249
FMO2-HF: Nuclear repulsion	3068597.053785
FMO2-HF: Total energy	-100409.138464
FMO2-MP2: Total energy	-100696.735501

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:31:ALA)

Summations of interaction energy for fragment #1(A:31:ALA)

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.
-109.245	-103.021	1.931	-4.101	-4.053	-0.054

Interaction energy analysis for fragmet #1(A:31:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.830 / q_NPA : 0.919

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	33	PHE	0	0.029	0.018	2.770	-15.656	-10.001	1.920	-3.964	-3.612	-0.053
4	A	34	GLN	0	-0.035	-0.024	4.834	6.835	6.890	-0.001	-0.006	-0.047	0.000
41	A	71	GLN	0	0.018	0.009	3.658	-10.242	-9.728	0.012	-0.131	-0.394	-0.001
5	A	35	TYR	0	-0.081	-0.049	8.046	3.604	3.604	0.000	0.000	0.000	0.000
6	A	36	ILE	0	-0.011	0.001	5.845	3.144	3.144	0.000	0.000	0.000	0.000
7	A	37	ILE	0	-0.023	-0.005	8.313	-2.674	-2.674	0.000	0.000	0.000	0.000
8	A	38	THR	0	-0.015	-0.008	6.174	-1.168	-1.168	0.000	0.000	0.000	0.000
9	A	39	GLU	-1	-0.846	-0.901	8.466	-22.597	-22.597	0.000	0.000	0.000	0.000
10	A	40	LYS	1	0.805	0.896	10.401	24.837	24.837	0.000	0.000	0.000	0.000
11	A	41	LYS	1	0.822	0.890	12.788	20.103	20.103	0.000	0.000	0.000	0.000
12	A	42	GLY	0	0.100	0.051	16.498	0.073	0.073	0.000	0.000	0.000	0.000
13	A	43	LYS	1	0.878	0.920	19.790	12.371	12.371	0.000	0.000	0.000	0.000
14	A	44	ASN	0	-0.039	-0.023	20.436	0.038	0.038	0.000	0.000	0.000	0.000
15	A	45	SER	0	-0.011	0.010	14.993	-0.681	-0.681	0.000	0.000	0.000	0.000
16	A	46	SER	0	0.008	0.000	15.507	-1.215	-1.215	0.000	0.000	0.000	0.000
17	A	47	VAL	0	0.010	0.014	16.404	0.154	0.154	0.000	0.000	0.000	0.000
18	A	48	GLY	0	0.042	0.022	12.561	-0.899	-0.899	0.000	0.000	0.000	0.000
19	A	49	LEU	0	-0.049	-0.016	12.599	1.191	1.191	0.000	0.000	0.000	0.000
20	A	50	ILE	0	0.033	0.000	9.582	-2.757	-2.757	0.000	0.000	0.000	0.000
21	A	51	GLN	0	-0.018	-0.006	11.173	2.405	2.405	0.000	0.000	0.000	0.000
22	A	52	LEU	0	0.007	-0.002	11.525	-2.328	-2.328	0.000	0.000	0.000	0.000
23	A	53	ASN	0	0.007	-0.002	11.783	3.336	3.336	0.000	0.000	0.000	0.000
24	A	54	ARG	1	0.860	0.901	13.231	17.294	17.294	0.000	0.000	0.000	0.000
25	A	55	PRO	0	0.071	0.034	15.292	1.335	1.335	0.000	0.000	0.000	0.000
26	A	56	LYS	1	0.913	0.940	18.525	16.035	16.035	0.000	0.000	0.000	0.000
27	A	57	ALA	0	-0.009	0.003	18.503	0.647	0.647	0.000	0.000	0.000	0.000
28	A	58	LEU	0	-0.029	-0.017	20.397	0.171	0.171	0.000	0.000	0.000	0.000
29	A	59	ASN	0	-0.023	-0.008	16.587	-0.126	-0.126	0.000	0.000	0.000	0.000
30	A	60	ALA	0	-0.021	0.003	17.815	-0.203	-0.203	0.000	0.000	0.000	0.000
31	A	61	LEU	0	0.038	0.012	15.481	-0.940	-0.940	0.000	0.000	0.000	0.000
32	A	62	CYS	0	-0.030	-0.004	14.291	0.360	0.360	0.000	0.000	0.000	0.000
33	A	63	ASN	0	0.013	-0.015	14.057	-1.078	-1.078	0.000	0.000	0.000	0.000
34	A	64	GLY	0	0.057	0.031	10.501	-0.949	-0.949	0.000	0.000	0.000	0.000
35	A	65	LEU	0	-0.023	-0.013	9.159	-2.699	-2.699	0.000	0.000	0.000	0.000
36	A	66	ILE	0	-0.012	-0.001	10.422	-1.667	-1.667	0.000	0.000	0.000	0.000
37	A	67	GLU	-1	-0.951	-0.968	8.199	-29.878	-29.878	0.000	0.000	0.000	0.000
38	A	68	GLU	-1	-0.730	-0.871	4.994	-42.577	-42.577	0.000	0.000	0.000	0.000
39	A	69	LEU	0	-0.009	-0.002	6.718	-3.254	-3.254	0.000	0.000	0.000	0.000
40	A	70	ASN	0	0.010	-0.005	9.644	0.198	0.198	0.000	0.000	0.000	0.000
42	A	72	ALA	0	-0.032	-0.001	6.095	-2.546	-2.546	0.000	0.000	0.000	0.000
43	A	73	LEU	0	-0.021	-0.022	6.849	2.087	2.087	0.000	0.000	0.000	0.000
44	A	74	GLU	-1	-0.847	-0.915	8.829	-22.585	-22.585	0.000	0.000	0.000	0.000
45	A	75	THR	0	-0.020	-0.021	5.490	-1.436	-1.436	0.000	0.000	0.000	0.000
46	A	76	PHE	0	-0.027	-0.029	7.960	1.727	1.727	0.000	0.000	0.000	0.000
47	A	77	GLU	-1	-0.764	-0.864	10.938	-16.303	-16.303	0.000	0.000	0.000	0.000
48	A	78	GLU	-1	-0.950	-0.982	9.922	-26.186	-26.186	0.000	0.000	0.000	0.000
49	A	79	ASP	-1	-0.810	-0.885	10.750	-24.097	-24.097	0.000	0.000	0.000	0.000
50	A	80	PRO	0	-0.009	-0.015	12.520	1.347	1.347	0.000	0.000	0.000	0.000
51	A	81	ALA	0	-0.055	-0.030	15.192	1.210	1.210	0.000	0.000	0.000	0.000
52	A	82	VAL	0	-0.037	-0.004	12.578	0.902	0.902	0.000	0.000	0.000	0.000
53	A	83	GLY	0	-0.021	-0.011	15.861	0.366	0.366	0.000	0.000	0.000	0.000
54	A	84	ALA	0	-0.026	-0.013	17.876	0.547	0.547	0.000	0.000	0.000	0.000
55	A	85	ILE	0	0.022	0.012	12.685	-0.964	-0.964	0.000	0.000	0.000	0.000
56	A	86	VAL	0	-0.020	-0.005	15.254	1.326	1.326	0.000	0.000	0.000	0.000
57	A	87	LEU	0	0.026	0.018	13.544	-1.552	-1.552	0.000	0.000	0.000	0.000
58	A	88	THR	0	-0.021	-0.032	15.294	1.542	1.542	0.000	0.000	0.000	0.000
59	A	89	GLY	0	0.001	0.004	15.615	-1.299	-1.299	0.000	0.000	0.000	0.000
60	A	90	GLY	0	0.029	0.020	17.420	-0.180	-0.180	0.000	0.000	0.000	0.000
61	A	91	GLU	-1	-0.951	-0.983	19.616	-11.856	-11.856	0.000	0.000	0.000	0.000
62	A	92	LYS	1	0.941	0.961	23.194	12.162	12.162	0.000	0.000	0.000	0.000
63	A	93	ALA	0	-0.033	-0.026	21.518	0.555	0.555	0.000	0.000	0.000	0.000
64	A	94	PHE	0	0.023	0.049	18.829	-0.819	-0.819	0.000	0.000	0.000	0.000
65	A	95	ALA	0	0.063	0.008	18.366	-1.062	-1.062	0.000	0.000	0.000	0.000
66	A	96	ALA	0	-0.023	-0.006	20.225	0.670	0.670	0.000	0.000	0.000	0.000
67	A	97	GLY	0	0.019	0.029	21.463	0.685	0.685	0.000	0.000	0.000	0.000
68	A	98	ALA	0	0.055	0.033	19.938	-0.863	-0.863	0.000	0.000	0.000	0.000
69	A	99	ASP	-1	-0.855	-0.911	18.682	-14.377	-14.377	0.000	0.000	0.000	0.000
70	A	100	ILE	0	0.067	0.020	20.698	0.131	0.131	0.000	0.000	0.000	0.000
71	A	101	LYS	1	0.924	0.958	22.133	13.126	13.126	0.000	0.000	0.000	0.000
72	A	102	GLU	-1	-0.839	-0.912	16.918	-17.030	-17.030	0.000	0.000	0.000	0.000
73	A	103	MET	0	-0.032	-0.016	21.753	0.249	0.249	0.000	0.000	0.000	0.000
74	A	104	GLN	0	-0.032	-0.005	24.559	0.120	0.120	0.000	0.000	0.000	0.000
75	A	105	ASN	0	-0.043	-0.024	26.714	0.616	0.616	0.000	0.000	0.000	0.000
76	A	106	ARG	1	0.844	0.930	24.011	11.878	11.878	0.000	0.000	0.000	0.000
77	A	107	THR	0	-0.017	-0.017	27.916	0.469	0.469	0.000	0.000	0.000	0.000
78	A	108	PHE	0	0.059	0.025	29.628	-0.233	-0.233	0.000	0.000	0.000	0.000
79	A	109	GLN	0	0.035	0.000	30.951	-0.241	-0.241	0.000	0.000	0.000	0.000
80	A	110	ASP	-1	-0.798	-0.855	26.081	-11.071	-11.071	0.000	0.000	0.000	0.000
81	A	111	CYS	-1	-0.876	-0.928	26.180	-11.406	-11.406	0.000	0.000	0.000	0.000
82	A	112	TYR	0	-0.050	-0.030	26.963	-0.198	-0.198	0.000	0.000	0.000	0.000
83	A	113	SER	0	-0.016	-0.019	27.672	-0.176	-0.176	0.000	0.000	0.000	0.000
84	A	114	GLY	0	-0.026	-0.003	23.677	-0.291	-0.291	0.000	0.000	0.000	0.000
85	A	115	LYS	1	0.788	0.900	22.481	11.551	11.551	0.000	0.000	0.000	0.000
86	A	116	PHE	0	0.077	0.013	19.387	-0.543	-0.543	0.000	0.000	0.000	0.000
87	A	117	LEU	0	-0.031	-0.001	19.274	-0.718	-0.718	0.000	0.000	0.000	0.000
88	A	118	SER	0	0.013	-0.011	18.467	0.717	0.717	0.000	0.000	0.000	0.000
89	A	119	HIS	0	0.019	0.019	13.727	0.767	0.767	0.000	0.000	0.000	0.000
90	A	120	TRP	0	0.000	-0.019	15.632	-1.092	-1.092	0.000	0.000	0.000	0.000
91	A	121	ASP	-1	-0.889	-0.941	17.882	-15.145	-15.145	0.000	0.000	0.000	0.000
92	A	122	HIS	0	-0.003	0.024	12.978	1.846	1.846	0.000	0.000	0.000	0.000
93	A	123	ILE	0	0.048	0.012	15.705	-0.146	-0.146	0.000	0.000	0.000	0.000
94	A	124	THR	0	-0.077	-0.056	16.573	0.483	0.483	0.000	0.000	0.000	0.000
95	A	125	ARG	1	0.848	0.917	16.117	18.267	18.267	0.000	0.000	0.000	0.000
96	A	126	ILE	0	-0.045	0.007	13.754	0.043	0.043	0.000	0.000	0.000	0.000
97	A	127	LYS	1	0.837	0.883	17.502	14.693	14.693	0.000	0.000	0.000	0.000
98	A	128	LYS	1	0.785	0.906	14.572	21.401	21.401	0.000	0.000	0.000	0.000
99	A	129	PRO	0	-0.037	-0.021	18.975	-0.119	-0.119	0.000	0.000	0.000	0.000
100	A	130	VAL	0	0.012	0.005	16.323	-0.909	-0.909	0.000	0.000	0.000	0.000
101	A	131	ILE	0	-0.027	-0.016	18.692	0.924	0.924	0.000	0.000	0.000	0.000
102	A	132	ALA	0	0.025	0.013	19.051	-0.868	-0.868	0.000	0.000	0.000	0.000
103	A	133	ALA	0	0.010	0.000	19.741	0.886	0.886	0.000	0.000	0.000	0.000
104	A	134	VAL	0	0.006	0.004	20.839	-0.591	-0.591	0.000	0.000	0.000	0.000
105	A	135	ASN	0	0.031	-0.008	22.479	1.153	1.153	0.000	0.000	0.000	0.000
106	A	136	GLY	0	-0.002	0.011	23.713	-0.296	-0.296	0.000	0.000	0.000	0.000
107	A	137	TYR	0	-0.044	-0.035	24.866	0.259	0.259	0.000	0.000	0.000	0.000
108	A	138	ALA	0	0.046	0.026	23.564	-0.749	-0.749	0.000	0.000	0.000	0.000
109	A	139	LEU	0	-0.054	-0.026	24.198	0.620	0.620	0.000	0.000	0.000	0.000
110	A	140	GLY	0	0.064	0.030	24.202	-0.526	-0.526	0.000	0.000	0.000	0.000
111	A	141	GLY	0	0.056	0.019	22.268	-0.121	-0.121	0.000	0.000	0.000	0.000
112	A	142	GLY	0	-0.009	-0.014	20.569	-0.697	-0.697	0.000	0.000	0.000	0.000
113	A	143	CYS	0	-0.062	-0.024	21.584	-0.158	-0.158	0.000	0.000	0.000	0.000
114	A	144	GLU	-1	-0.779	-0.900	23.332	-12.225	-12.225	0.000	0.000	0.000	0.000
115	A	145	LEU	0	0.010	0.011	16.201	-0.142	-0.142	0.000	0.000	0.000	0.000
116	A	146	ALA	0	-0.014	-0.011	20.419	-0.340	-0.340	0.000	0.000	0.000	0.000
117	A	147	MET	0	-0.076	-0.038	22.128	0.301	0.301	0.000	0.000	0.000	0.000
118	A	148	MET	0	-0.044	-0.003	20.580	0.241	0.241	0.000	0.000	0.000	0.000
119	A	149	CYS	0	-0.073	-0.006	19.265	-0.802	-0.802	0.000	0.000	0.000	0.000
120	A	150	ASP	-1	-0.741	-0.856	21.287	-13.994	-13.994	0.000	0.000	0.000	0.000
121	A	151	ILE	0	-0.049	-0.025	23.073	0.742	0.742	0.000	0.000	0.000	0.000
122	A	152	ILE	0	0.032	0.027	23.183	-0.634	-0.634	0.000	0.000	0.000	0.000
123	A	153	TYR	0	-0.046	-0.032	24.366	0.831	0.831	0.000	0.000	0.000	0.000
124	A	154	ALA	0	0.036	0.017	24.893	-0.468	-0.468	0.000	0.000	0.000	0.000
125	A	155	GLY	0	0.065	0.039	26.612	0.204	0.204	0.000	0.000	0.000	0.000
126	A	156	GLU	-1	-0.903	-0.977	27.864	-9.516	-9.516	0.000	0.000	0.000	0.000
127	A	157	LYS	1	0.896	0.942	29.324	10.148	10.148	0.000	0.000	0.000	0.000
128	A	158	ALA	0	-0.054	-0.008	27.444	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	159	GLN	0	-0.030	-0.025	28.369	0.641	0.641	0.000	0.000	0.000	0.000
130	A	160	PHE	0	0.061	0.029	25.899	-0.499	-0.499	0.000	0.000	0.000	0.000
131	A	161	GLY	0	0.070	0.020	28.845	0.456	0.456	0.000	0.000	0.000	0.000
132	A	162	GLN	0	-0.034	-0.022	27.080	-0.669	-0.669	0.000	0.000	0.000	0.000
133	A	163	PRO	0	0.067	0.027	28.457	0.266	0.266	0.000	0.000	0.000	0.000
134	A	164	GLU	-1	-0.789	-0.894	26.890	-11.179	-11.179	0.000	0.000	0.000	0.000
135	A	165	ILE	0	0.049	0.035	30.651	0.103	0.103	0.000	0.000	0.000	0.000
136	A	166	LEU	0	-0.042	-0.019	33.338	0.191	0.191	0.000	0.000	0.000	0.000
137	A	167	LEU	0	-0.097	-0.045	28.224	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	168	GLY	0	-0.015	0.006	32.384	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	169	THR	0	-0.030	-0.014	29.307	0.080	0.080	0.000	0.000	0.000	0.000
140	A	170	ILE	0	0.010	-0.008	31.319	0.233	0.233	0.000	0.000	0.000	0.000
141	A	171	PRO	0	-0.071	-0.034	28.261	-0.267	-0.267	0.000	0.000	0.000	0.000
142	A	172	GLY	0	0.022	0.025	26.201	0.280	0.280	0.000	0.000	0.000	0.000
143	A	173	ALA	0	-0.002	-0.002	22.440	-0.127	-0.127	0.000	0.000	0.000	0.000
144	A	174	GLY	0	0.041	0.012	24.450	-0.206	-0.206	0.000	0.000	0.000	0.000
145	A	175	GLY	0	-0.016	-0.015	27.535	0.242	0.242	0.000	0.000	0.000	0.000
146	A	176	THR	0	0.006	-0.006	29.055	0.269	0.269	0.000	0.000	0.000	0.000
147	A	177	GLN	0	-0.041	-0.003	30.151	0.450	0.450	0.000	0.000	0.000	0.000
148	A	178	ARG	1	0.982	0.992	24.444	12.922	12.922	0.000	0.000	0.000	0.000
149	A	179	LEU	0	0.097	0.037	30.061	0.147	0.147	0.000	0.000	0.000	0.000
150	A	180	THR	0	-0.056	-0.050	31.784	0.205	0.205	0.000	0.000	0.000	0.000
151	A	181	ARG	1	0.830	0.913	32.192	9.893	9.893	0.000	0.000	0.000	0.000
152	A	182	ALA	0	-0.016	0.019	31.765	0.099	0.099	0.000	0.000	0.000	0.000
153	A	183	VAL	0	0.001	-0.002	33.661	0.210	0.210	0.000	0.000	0.000	0.000
154	A	184	GLY	0	0.020	0.025	36.266	0.295	0.295	0.000	0.000	0.000	0.000
155	A	185	LYS	1	0.947	0.947	38.423	7.166	7.166	0.000	0.000	0.000	0.000
156	A	186	SER	0	-0.006	-0.004	40.225	0.023	0.023	0.000	0.000	0.000	0.000
157	A	187	LEU	0	0.101	0.051	36.978	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	188	ALA	0	0.039	0.026	35.530	-0.152	-0.152	0.000	0.000	0.000	0.000
159	A	189	MET	0	-0.049	-0.030	36.381	-0.114	-0.114	0.000	0.000	0.000	0.000
160	A	190	GLU	-1	-0.917	-0.947	38.884	-7.717	-7.717	0.000	0.000	0.000	0.000
161	A	191	MET	0	-0.004	0.018	32.167	-0.051	-0.051	0.000	0.000	0.000	0.000
162	A	192	VAL	0	-0.042	-0.024	32.837	-0.179	-0.179	0.000	0.000	0.000	0.000
163	A	193	LEU	0	-0.046	-0.025	35.171	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	194	THR	0	-0.013	-0.007	37.914	0.048	0.048	0.000	0.000	0.000	0.000
165	A	195	GLY	0	-0.028	-0.012	33.871	-0.033	-0.033	0.000	0.000	0.000	0.000
166	A	196	ASP	-1	-0.932	-0.961	33.732	-8.532	-8.532	0.000	0.000	0.000	0.000
167	A	197	ARG	1	0.816	0.890	30.759	9.526	9.526	0.000	0.000	0.000	0.000
168	A	198	ILE	0	0.023	0.019	33.051	0.245	0.245	0.000	0.000	0.000	0.000
169	A	199	SER	0	-0.043	-0.064	32.750	-0.397	-0.397	0.000	0.000	0.000	0.000
170	A	200	ALA	0	0.043	0.009	30.917	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	201	GLN	0	-0.007	-0.011	32.211	0.088	0.088	0.000	0.000	0.000	0.000
172	A	202	ASP	-1	-0.775	-0.846	35.759	-8.475	-8.475	0.000	0.000	0.000	0.000
173	A	203	ALA	0	0.003	-0.003	31.238	0.055	0.055	0.000	0.000	0.000	0.000
174	A	204	LYS	1	0.876	0.942	33.267	9.182	9.182	0.000	0.000	0.000	0.000
175	A	205	GLN	0	-0.065	-0.031	34.268	0.047	0.047	0.000	0.000	0.000	0.000
176	A	206	ALA	0	-0.018	-0.013	35.862	0.164	0.164	0.000	0.000	0.000	0.000
177	A	207	GLY	0	0.006	0.005	34.323	-0.049	-0.049	0.000	0.000	0.000	0.000
178	A	208	LEU	0	-0.018	0.002	28.778	-0.215	-0.215	0.000	0.000	0.000	0.000
179	A	209	VAL	0	0.004	0.000	28.035	-0.467	-0.467	0.000	0.000	0.000	0.000
180	A	210	SER	0	0.024	0.012	28.981	0.345	0.345	0.000	0.000	0.000	0.000
181	A	211	LYS	1	0.846	0.926	28.943	10.748	10.748	0.000	0.000	0.000	0.000
182	A	212	ILE	0	0.023	0.017	29.560	-0.237	-0.237	0.000	0.000	0.000	0.000
183	A	213	PHE	0	0.006	0.005	27.686	0.174	0.174	0.000	0.000	0.000	0.000
184	A	214	PRO	0	0.065	0.041	29.575	-0.161	-0.161	0.000	0.000	0.000	0.000
185	A	215	VAL	0	-0.021	-0.011	26.586	-0.383	-0.383	0.000	0.000	0.000	0.000
186	A	216	GLU	-1	-0.889	-0.944	25.507	-11.378	-11.378	0.000	0.000	0.000	0.000
187	A	217	THR	0	0.043	0.018	25.072	-0.360	-0.360	0.000	0.000	0.000	0.000
188	A	218	LEU	0	-0.047	-0.013	23.391	-0.357	-0.357	0.000	0.000	0.000	0.000
189	A	219	VAL	0	0.025	-0.009	18.260	-0.197	-0.197	0.000	0.000	0.000	0.000
190	A	220	GLU	-1	-0.945	-0.959	20.990	-13.043	-13.043	0.000	0.000	0.000	0.000
191	A	221	GLU	-1	-0.881	-0.952	22.978	-11.222	-11.222	0.000	0.000	0.000	0.000
192	A	222	ALA	0	-0.031	-0.016	21.218	0.127	0.127	0.000	0.000	0.000	0.000
193	A	223	ILE	0	-0.005	-0.002	17.762	-0.286	-0.286	0.000	0.000	0.000	0.000
194	A	224	GLN	0	0.033	0.017	20.930	0.268	0.268	0.000	0.000	0.000	0.000
195	A	225	CYS	0	-0.096	-0.041	24.034	0.540	0.540	0.000	0.000	0.000	0.000
196	A	226	ALA	0	0.040	0.015	19.431	0.206	0.206	0.000	0.000	0.000	0.000
197	A	227	GLU	-1	-0.832	-0.912	21.578	-13.518	-13.518	0.000	0.000	0.000	0.000
198	A	228	LYS	1	0.883	0.934	22.777	11.098	11.098	0.000	0.000	0.000	0.000
199	A	229	ILE	0	-0.010	0.002	22.543	0.393	0.393	0.000	0.000	0.000	0.000
200	A	230	ALA	0	0.014	0.004	20.414	0.208	0.208	0.000	0.000	0.000	0.000
201	A	231	ASN	0	-0.059	-0.023	22.309	-0.091	-0.091	0.000	0.000	0.000	0.000
202	A	232	ASN	0	-0.090	-0.041	25.411	0.900	0.900	0.000	0.000	0.000	0.000
203	A	233	SER	0	-0.046	-0.050	24.952	-0.537	-0.537	0.000	0.000	0.000	0.000
204	A	234	LYS	1	0.922	0.935	18.963	15.634	15.634	0.000	0.000	0.000	0.000
205	A	235	ILE	0	0.011	0.017	23.305	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	236	ILE	0	-0.011	-0.015	25.352	0.262	0.262	0.000	0.000	0.000	0.000
207	A	237	VAL	0	0.003	0.000	23.205	0.242	0.242	0.000	0.000	0.000	0.000
208	A	238	ALA	0	0.035	0.031	22.809	0.051	0.051	0.000	0.000	0.000	0.000
209	A	239	MET	0	-0.038	-0.020	24.546	0.347	0.347	0.000	0.000	0.000	0.000
210	A	240	ALA	0	-0.011	-0.004	28.093	0.323	0.323	0.000	0.000	0.000	0.000
211	A	241	LYS	1	0.831	0.908	19.976	15.686	15.686	0.000	0.000	0.000	0.000
212	A	242	GLU	-1	-0.861	-0.915	25.948	-12.419	-12.419	0.000	0.000	0.000	0.000
213	A	243	SER	0	-0.004	-0.024	27.642	0.352	0.352	0.000	0.000	0.000	0.000
214	A	244	VAL	0	-0.046	-0.017	28.968	0.325	0.325	0.000	0.000	0.000	0.000
215	A	245	ASN	0	-0.017	-0.012	24.962	0.232	0.232	0.000	0.000	0.000	0.000
216	A	246	ALA	0	0.014	0.006	28.933	0.216	0.216	0.000	0.000	0.000	0.000
217	A	247	ALA	0	-0.037	-0.015	31.871	0.323	0.323	0.000	0.000	0.000	0.000
218	A	248	PHE	0	-0.046	-0.025	29.862	0.330	0.330	0.000	0.000	0.000	0.000
219	A	249	GLU	-1	-0.929	-0.951	30.116	-10.375	-10.375	0.000	0.000	0.000	0.000
220	A	250	MET	0	-0.071	-0.033	33.824	0.258	0.258	0.000	0.000	0.000	0.000
221	A	251	THR	0	0.015	0.013	37.254	0.072	0.072	0.000	0.000	0.000	0.000
222	A	252	LEU	0	0.063	0.023	39.940	-0.089	-0.089	0.000	0.000	0.000	0.000
223	A	253	THR	0	-0.020	-0.014	41.261	-0.036	-0.036	0.000	0.000	0.000	0.000
224	A	254	GLU	-1	-0.792	-0.882	39.308	-7.585	-7.585	0.000	0.000	0.000	0.000
225	A	255	GLY	0	0.066	0.041	36.763	-0.151	-0.151	0.000	0.000	0.000	0.000
226	A	256	ASN	0	0.046	0.011	37.345	-0.275	-0.275	0.000	0.000	0.000	0.000
227	A	257	LYS	1	0.763	0.860	39.963	7.474	7.474	0.000	0.000	0.000	0.000
228	A	258	LEU	0	-0.017	0.003	32.363	0.053	0.053	0.000	0.000	0.000	0.000
229	A	259	GLU	-1	-0.890	-0.937	35.301	-8.574	-8.574	0.000	0.000	0.000	0.000
230	A	260	LYS	1	0.930	0.961	36.360	7.638	7.638	0.000	0.000	0.000	0.000
231	A	261	LYS	1	0.940	0.970	36.478	8.178	8.178	0.000	0.000	0.000	0.000
232	A	262	LEU	0	0.038	0.041	30.480	-0.074	-0.074	0.000	0.000	0.000	0.000
233	A	263	PHE	0	0.023	0.008	33.802	-0.065	-0.065	0.000	0.000	0.000	0.000
234	A	264	TYR	0	-0.015	-0.017	36.161	0.050	0.050	0.000	0.000	0.000	0.000
235	A	265	SER	0	0.002	-0.001	32.400	0.010	0.010	0.000	0.000	0.000	0.000
236	A	266	THR	0	-0.007	-0.012	32.352	-0.105	-0.105	0.000	0.000	0.000	0.000
237	A	267	PHE	0	-0.050	-0.032	33.932	0.013	0.013	0.000	0.000	0.000	0.000
238	A	268	ALA	0	-0.019	-0.001	33.869	0.149	0.149	0.000	0.000	0.000	0.000
239	A	269	THR	0	-0.034	-0.016	30.456	-0.095	-0.095	0.000	0.000	0.000	0.000
240	A	270	ASP	-1	-0.873	-0.944	31.635	-9.236	-9.236	0.000	0.000	0.000	0.000
241	A	271	ASP	-1	-0.754	-0.849	28.177	-10.991	-10.991	0.000	0.000	0.000	0.000
242	A	272	ARG	1	0.886	0.960	31.833	8.838	8.838	0.000	0.000	0.000	0.000
243	A	273	ARG	1	0.845	0.915	34.567	9.142	9.142	0.000	0.000	0.000	0.000
244	A	274	GLU	-1	-0.728	-0.820	33.145	-8.867	-8.867	0.000	0.000	0.000	0.000
245	A	275	GLY	0	-0.004	-0.007	34.707	0.148	0.148	0.000	0.000	0.000	0.000
246	A	276	MET	0	-0.041	-0.024	35.601	0.223	0.223	0.000	0.000	0.000	0.000
247	A	277	SER	0	-0.002	-0.012	38.966	0.285	0.285	0.000	0.000	0.000	0.000
248	A	278	ALA	0	-0.006	-0.001	37.013	0.191	0.191	0.000	0.000	0.000	0.000
249	A	279	PHE	0	-0.013	0.005	39.033	0.149	0.149	0.000	0.000	0.000	0.000
250	A	280	VAL	0	-0.024	-0.013	40.912	0.188	0.188	0.000	0.000	0.000	0.000
251	A	281	GLU	-1	-0.879	-0.933	41.427	-7.594	-7.594	0.000	0.000	0.000	0.000
252	A	282	LYS	1	0.872	0.943	42.637	6.989	6.989	0.000	0.000	0.000	0.000
253	A	283	ARG	1	0.764	0.854	36.447	8.439	8.439	0.000	0.000	0.000	0.000
254	A	284	LYS	1	0.959	0.974	30.342	10.152	10.152	0.000	0.000	0.000	0.000
255	A	285	ALA	0	0.014	0.012	33.084	0.119	0.119	0.000	0.000	0.000	0.000
256	A	286	ASN	0	-0.105	-0.066	30.615	-0.466	-0.466	0.000	0.000	0.000	0.000
257	A	287	PHE	0	-0.008	-0.013	27.709	0.082	0.082	0.000	0.000	0.000	0.000
258	A	288	LYS	1	0.865	0.909	26.112	10.752	10.752	0.000	0.000	0.000	0.000
259	A	289	ASP	-1	-0.791	-0.856	22.220	-14.302	-14.302	0.000	0.000	0.000	0.000
260	A	290	HIS	0	0.138	0.086	24.969	0.166	0.166	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:ALA)