FMO DATABASE

FMODB ID: NZR3Q

Calculation Name: 2HW5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: crotonyl coenzyme a | magnesium ion

Ligand 3-letter code: COO | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HW5

Chain ID: A

ChEMBL ID:

UniProt ID: P30084

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3154890.813733
FMO2-HF: Nuclear repulsion	3054541.955081
FMO2-HF: Total energy	-100348.858651
FMO2-MP2: Total energy	-100635.295172

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.
-129.989	-124.171	6.152	-5.763	-6.206	-0.081

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 : 0.811 / q_NPA : 0.910

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	0.020	0.020	2.312	-20.338	-15.982	5.995	-5.214	-5.137	-0.075
4	A	34	GLU	0	-0.058	-0.048	4.929	8.748	8.843	-0.001	-0.010	-0.083	0.000
41	A	71	GLN	0	-0.084	-0.063	3.443	-13.715	-13.025	0.034	-0.241	-0.482	-0.002
45	A	75	ILE	0	-0.017	-0.012	2.790	-1.865	-1.188	0.124	-0.298	-0.504	-0.004
5	A	35	TYR	0	-0.075	-0.037	8.081	4.556	4.556	0.000	0.000	0.000	0.000
6	A	36	ILE	0	-0.021	-0.008	5.420	3.673	3.673	0.000	0.000	0.000	0.000
7	A	37	ILE	0	-0.032	-0.006	8.013	-2.575	-2.575	0.000	0.000	0.000	0.000
8	A	38	ALA	0	-0.004	-0.005	5.298	1.767	1.767	0.000	0.000	0.000	0.000
9	A	39	GLU	-1	-0.888	-0.928	6.517	-29.615	-29.615	0.000	0.000	0.000	0.000
10	A	40	LYS	1	0.805	0.888	9.048	27.588	27.588	0.000	0.000	0.000	0.000
11	A	41	ARG	1	0.815	0.886	11.762	20.518	20.518	0.000	0.000	0.000	0.000
12	A	42	GLY	0	0.099	0.043	15.380	0.156	0.156	0.000	0.000	0.000	0.000
13	A	43	LYS	1	0.872	0.919	18.824	12.639	12.639	0.000	0.000	0.000	0.000
14	A	44	ASN	0	-0.040	-0.025	19.677	0.068	0.068	0.000	0.000	0.000	0.000
15	A	45	ASN	0	-0.004	0.007	14.151	-0.087	-0.087	0.000	0.000	0.000	0.000
16	A	46	THR	0	0.001	-0.005	14.698	-1.165	-1.165	0.000	0.000	0.000	0.000
17	A	47	VAL	0	0.005	0.019	15.614	0.159	0.159	0.000	0.000	0.000	0.000
18	A	48	GLY	0	0.023	0.013	11.714	-1.062	-1.062	0.000	0.000	0.000	0.000
19	A	49	LEU	0	-0.031	-0.009	11.791	1.367	1.367	0.000	0.000	0.000	0.000
20	A	50	ILE	0	0.010	-0.009	8.969	-3.160	-3.160	0.000	0.000	0.000	0.000
21	A	51	GLN	0	-0.030	-0.017	10.470	1.989	1.989	0.000	0.000	0.000	0.000
22	A	52	LEU	0	0.028	0.005	11.156	-2.174	-2.174	0.000	0.000	0.000	0.000
23	A	53	ASN	0	-0.010	-0.002	11.545	3.569	3.569	0.000	0.000	0.000	0.000
24	A	54	ARG	1	0.882	0.934	13.461	17.941	17.941	0.000	0.000	0.000	0.000
25	A	55	PRO	0	0.056	0.029	15.802	1.283	1.283	0.000	0.000	0.000	0.000
26	A	56	LYS	1	0.938	0.953	17.296	18.015	18.015	0.000	0.000	0.000	0.000
27	A	57	ALA	0	-0.008	-0.003	18.772	0.594	0.594	0.000	0.000	0.000	0.000
28	A	58	LEU	0	-0.025	-0.014	20.702	0.046	0.046	0.000	0.000	0.000	0.000
29	A	59	ASN	0	-0.042	-0.010	16.604	-0.164	-0.164	0.000	0.000	0.000	0.000
30	A	60	ALA	0	-0.018	0.005	18.189	-0.152	-0.152	0.000	0.000	0.000	0.000
31	A	61	LEU	0	0.013	0.004	15.820	-0.996	-0.996	0.000	0.000	0.000	0.000
32	A	62	CYS	0	-0.046	-0.013	14.449	0.330	0.330	0.000	0.000	0.000	0.000
33	A	63	ASP	-1	-0.799	-0.911	14.167	-19.374	-19.374	0.000	0.000	0.000	0.000
34	A	64	GLY	0	-0.038	-0.014	10.524	-1.445	-1.445	0.000	0.000	0.000	0.000
35	A	65	LEU	0	-0.068	-0.042	9.247	-2.941	-2.941	0.000	0.000	0.000	0.000
36	A	66	ILE	0	-0.008	-0.003	10.605	-1.557	-1.557	0.000	0.000	0.000	0.000
37	A	67	ASP	-1	-0.801	-0.875	8.069	-35.078	-35.078	0.000	0.000	0.000	0.000
38	A	68	GLU	-1	-0.728	-0.868	5.018	-46.500	-46.500	0.000	0.000	0.000	0.000
39	A	69	LEU	0	-0.007	0.002	6.421	-4.278	-4.278	0.000	0.000	0.000	0.000
40	A	70	ASN	0	0.004	-0.018	9.021	-0.599	-0.599	0.000	0.000	0.000	0.000
42	A	72	ALA	0	-0.038	-0.019	5.525	-2.873	-2.873	0.000	0.000	0.000	0.000
43	A	73	LEU	0	-0.001	-0.002	6.274	2.608	2.608	0.000	0.000	0.000	0.000
44	A	74	LYS	1	0.831	0.906	7.944	32.386	32.386	0.000	0.000	0.000	0.000
46	A	76	PHE	0	0.002	-0.012	7.242	2.469	2.469	0.000	0.000	0.000	0.000
47	A	77	GLU	-1	-0.768	-0.860	10.242	-16.923	-16.923	0.000	0.000	0.000	0.000
48	A	78	GLU	-1	-0.852	-0.922	9.371	-27.726	-27.726	0.000	0.000	0.000	0.000
49	A	79	ASP	-1	-0.806	-0.881	10.134	-24.735	-24.735	0.000	0.000	0.000	0.000
50	A	80	PRO	0	0.000	-0.016	11.975	1.239	1.239	0.000	0.000	0.000	0.000
51	A	81	ALA	0	-0.053	-0.027	14.298	1.362	1.362	0.000	0.000	0.000	0.000
52	A	82	VAL	0	-0.032	-0.003	11.619	0.899	0.899	0.000	0.000	0.000	0.000
53	A	83	GLY	0	0.012	-0.004	14.915	0.373	0.373	0.000	0.000	0.000	0.000
54	A	84	ALA	0	-0.030	-0.010	17.080	0.624	0.624	0.000	0.000	0.000	0.000
55	A	85	ILE	0	0.017	0.009	12.236	-1.121	-1.121	0.000	0.000	0.000	0.000
56	A	86	VAL	0	-0.002	0.004	14.606	1.471	1.471	0.000	0.000	0.000	0.000
57	A	87	LEU	0	0.027	0.019	13.054	-1.729	-1.729	0.000	0.000	0.000	0.000
58	A	88	THR	0	-0.011	-0.015	14.921	1.551	1.551	0.000	0.000	0.000	0.000
59	A	89	GLY	0	0.000	0.011	15.159	-1.308	-1.308	0.000	0.000	0.000	0.000
60	A	90	GLY	0	0.040	0.005	17.079	-0.614	-0.614	0.000	0.000	0.000	0.000
61	A	91	ASP	-1	-0.853	-0.930	19.526	-13.746	-13.746	0.000	0.000	0.000	0.000
62	A	92	LYS	1	0.827	0.925	22.961	12.233	12.233	0.000	0.000	0.000	0.000
63	A	93	ALA	0	-0.022	-0.030	21.524	0.636	0.636	0.000	0.000	0.000	0.000
64	A	94	PHE	0	0.032	0.050	18.371	-0.760	-0.760	0.000	0.000	0.000	0.000
65	A	95	ALA	0	0.074	0.014	18.308	-1.054	-1.054	0.000	0.000	0.000	0.000
66	A	96	ALA	0	-0.018	-0.007	20.187	0.671	0.671	0.000	0.000	0.000	0.000
67	A	97	GLY	0	0.009	0.018	21.788	0.708	0.708	0.000	0.000	0.000	0.000
68	A	98	ALA	0	0.067	0.040	20.450	-0.816	-0.816	0.000	0.000	0.000	0.000
69	A	99	ASP	-1	-0.784	-0.886	19.250	-14.736	-14.736	0.000	0.000	0.000	0.000
70	A	100	ILE	0	0.042	0.007	21.321	0.053	0.053	0.000	0.000	0.000	0.000
71	A	101	LYS	1	0.834	0.895	21.006	14.210	14.210	0.000	0.000	0.000	0.000
72	A	102	GLU	-1	-0.864	-0.928	17.276	-16.814	-16.814	0.000	0.000	0.000	0.000
73	A	103	MET	0	-0.004	-0.011	22.112	0.182	0.182	0.000	0.000	0.000	0.000
74	A	104	GLN	0	-0.047	-0.011	24.958	0.137	0.137	0.000	0.000	0.000	0.000
75	A	105	ASN	0	-0.017	-0.015	27.375	0.654	0.654	0.000	0.000	0.000	0.000
76	A	106	LEU	0	-0.003	0.020	23.939	0.183	0.183	0.000	0.000	0.000	0.000
77	A	107	SER	0	-0.008	-0.028	28.359	0.388	0.388	0.000	0.000	0.000	0.000
78	A	108	PHE	0	0.052	0.014	30.051	-0.324	-0.324	0.000	0.000	0.000	0.000
79	A	109	GLN	0	0.051	0.014	30.983	-0.249	-0.249	0.000	0.000	0.000	0.000
80	A	110	ASP	-1	-0.837	-0.868	26.940	-10.685	-10.685	0.000	0.000	0.000	0.000
81	A	111	CYS	0	-0.015	-0.005	26.268	-0.525	-0.525	0.000	0.000	0.000	0.000
82	A	112	TYR	0	0.006	0.011	26.547	-0.356	-0.356	0.000	0.000	0.000	0.000
83	A	113	SER	0	-0.037	-0.037	27.999	-0.073	-0.073	0.000	0.000	0.000	0.000
84	A	114	SER	0	-0.017	-0.017	21.905	-0.243	-0.243	0.000	0.000	0.000	0.000
85	A	115	LYS	1	0.759	0.885	22.505	10.903	10.903	0.000	0.000	0.000	0.000
86	A	116	PHE	0	0.086	0.025	20.675	-0.538	-0.538	0.000	0.000	0.000	0.000
87	A	117	LEU	0	0.019	0.013	20.070	0.334	0.334	0.000	0.000	0.000	0.000
88	A	118	LYS	1	0.976	0.996	19.834	14.393	14.393	0.000	0.000	0.000	0.000
89	A	119	HIS	-1	-0.854	-0.934	12.344	-22.701	-22.701	0.000	0.000	0.000	0.000
90	A	120	TRP	0	-0.009	-0.012	15.766	-0.689	-0.689	0.000	0.000	0.000	0.000
91	A	121	ASP	-1	-0.839	-0.930	17.399	-14.417	-14.417	0.000	0.000	0.000	0.000
92	A	122	HIS	0	-0.057	-0.007	13.333	-0.206	-0.206	0.000	0.000	0.000	0.000
93	A	123	LEU	0	-0.002	-0.003	14.924	-0.169	-0.169	0.000	0.000	0.000	0.000
94	A	124	THR	0	-0.040	-0.033	16.645	0.529	0.529	0.000	0.000	0.000	0.000
95	A	125	GLN	0	-0.065	-0.038	18.004	0.868	0.868	0.000	0.000	0.000	0.000
96	A	126	VAL	0	-0.051	-0.003	14.053	0.070	0.070	0.000	0.000	0.000	0.000
97	A	127	LYS	1	0.865	0.904	17.158	15.213	15.213	0.000	0.000	0.000	0.000
98	A	128	LYS	1	0.792	0.907	13.788	22.272	22.272	0.000	0.000	0.000	0.000
99	A	129	PRO	0	-0.036	-0.021	18.458	-0.132	-0.132	0.000	0.000	0.000	0.000
100	A	130	VAL	0	0.003	0.001	15.828	-0.956	-0.956	0.000	0.000	0.000	0.000
101	A	131	ILE	0	-0.031	-0.016	18.209	1.018	1.018	0.000	0.000	0.000	0.000
102	A	132	ALA	0	0.031	0.013	18.437	-0.968	-0.968	0.000	0.000	0.000	0.000
103	A	133	ALA	0	0.017	0.007	19.275	0.962	0.962	0.000	0.000	0.000	0.000
104	A	134	VAL	0	0.008	-0.005	20.295	-0.617	-0.617	0.000	0.000	0.000	0.000
105	A	135	ASN	0	0.027	-0.004	21.799	1.241	1.241	0.000	0.000	0.000	0.000
106	A	136	GLY	0	-0.066	-0.035	23.081	-0.267	-0.267	0.000	0.000	0.000	0.000
107	A	137	TYR	0	-0.009	-0.013	24.521	0.255	0.255	0.000	0.000	0.000	0.000
108	A	138	ALA	0	0.062	0.037	23.222	-0.758	-0.758	0.000	0.000	0.000	0.000
109	A	139	PHE	0	-0.047	-0.031	24.162	0.666	0.666	0.000	0.000	0.000	0.000
110	A	140	GLY	0	0.071	0.031	24.284	-0.502	-0.502	0.000	0.000	0.000	0.000
111	A	141	GLY	0	0.043	0.019	22.283	-0.125	-0.125	0.000	0.000	0.000	0.000
112	A	142	GLY	0	-0.001	-0.008	20.399	-0.693	-0.693	0.000	0.000	0.000	0.000
113	A	143	CYS	0	-0.074	-0.031	21.447	-0.156	-0.156	0.000	0.000	0.000	0.000
114	A	144	GLU	-1	-0.795	-0.919	23.100	-12.492	-12.492	0.000	0.000	0.000	0.000
115	A	145	LEU	0	0.018	0.011	15.603	-0.112	-0.112	0.000	0.000	0.000	0.000
116	A	146	ALA	0	-0.015	-0.013	19.668	-0.413	-0.413	0.000	0.000	0.000	0.000
117	A	147	MET	0	-0.071	-0.034	21.436	0.289	0.289	0.000	0.000	0.000	0.000
118	A	148	MET	0	-0.060	-0.005	19.806	0.131	0.131	0.000	0.000	0.000	0.000
119	A	149	CYS	0	-0.062	0.000	18.696	-0.776	-0.776	0.000	0.000	0.000	0.000
120	A	150	ASP	-1	-0.752	-0.858	20.746	-14.299	-14.299	0.000	0.000	0.000	0.000
121	A	151	ILE	0	-0.044	-0.020	22.513	0.771	0.771	0.000	0.000	0.000	0.000
122	A	152	ILE	0	0.042	0.031	22.620	-0.654	-0.654	0.000	0.000	0.000	0.000
123	A	153	TYR	0	0.002	-0.015	23.880	0.803	0.803	0.000	0.000	0.000	0.000
124	A	154	ALA	0	0.029	0.015	24.440	-0.493	-0.493	0.000	0.000	0.000	0.000
125	A	155	GLY	0	0.048	0.031	26.108	0.206	0.206	0.000	0.000	0.000	0.000
126	A	156	GLU	-1	-0.917	-0.977	27.351	-9.566	-9.566	0.000	0.000	0.000	0.000
127	A	157	LYS	1	0.870	0.956	26.918	11.923	11.923	0.000	0.000	0.000	0.000
128	A	158	ALA	0	-0.051	-0.027	26.798	-0.262	-0.262	0.000	0.000	0.000	0.000
129	A	159	GLN	0	-0.044	-0.033	27.796	0.677	0.677	0.000	0.000	0.000	0.000
130	A	160	PHE	0	0.040	0.020	25.280	-0.511	-0.511	0.000	0.000	0.000	0.000
131	A	161	ALA	0	0.042	0.019	28.440	0.413	0.413	0.000	0.000	0.000	0.000
132	A	162	GLN	0	-0.006	-0.014	26.928	-0.684	-0.684	0.000	0.000	0.000	0.000
133	A	163	PRO	0	0.061	0.023	28.500	0.272	0.272	0.000	0.000	0.000	0.000
134	A	164	GLU	-1	-0.811	-0.900	26.825	-11.432	-11.432	0.000	0.000	0.000	0.000
135	A	165	ILE	0	0.041	0.031	30.574	0.121	0.121	0.000	0.000	0.000	0.000
136	A	166	LEU	0	-0.029	-0.013	33.277	0.222	0.222	0.000	0.000	0.000	0.000
137	A	167	ILE	0	-0.082	-0.036	28.351	0.058	0.058	0.000	0.000	0.000	0.000
138	A	168	GLY	0	-0.006	0.004	32.815	-0.069	-0.069	0.000	0.000	0.000	0.000
139	A	169	THR	0	-0.064	-0.023	29.184	-0.037	-0.037	0.000	0.000	0.000	0.000
140	A	170	ILE	0	-0.001	-0.012	31.340	0.223	0.223	0.000	0.000	0.000	0.000
141	A	171	PRO	0	-0.045	-0.030	28.273	-0.257	-0.257	0.000	0.000	0.000	0.000
142	A	172	GLY	0	0.020	0.024	26.344	0.285	0.285	0.000	0.000	0.000	0.000
143	A	173	ALA	0	0.008	0.005	22.298	-0.077	-0.077	0.000	0.000	0.000	0.000
144	A	174	GLY	0	0.048	0.014	24.384	-0.210	-0.210	0.000	0.000	0.000	0.000
145	A	175	GLY	0	-0.011	-0.013	27.215	0.250	0.250	0.000	0.000	0.000	0.000
146	A	176	THR	0	0.000	-0.010	28.480	0.294	0.294	0.000	0.000	0.000	0.000
147	A	177	GLN	0	-0.042	-0.004	29.717	0.483	0.483	0.000	0.000	0.000	0.000
148	A	178	ARG	1	0.952	0.986	23.838	13.298	13.298	0.000	0.000	0.000	0.000
149	A	179	LEU	0	0.090	0.039	29.421	0.165	0.165	0.000	0.000	0.000	0.000
150	A	180	THR	0	-0.048	-0.050	31.144	0.247	0.247	0.000	0.000	0.000	0.000
151	A	181	ARG	1	0.822	0.915	31.662	10.050	10.050	0.000	0.000	0.000	0.000
152	A	182	ALA	0	-0.016	0.011	30.926	0.136	0.136	0.000	0.000	0.000	0.000
153	A	183	VAL	0	0.001	0.007	32.874	0.191	0.191	0.000	0.000	0.000	0.000
154	A	184	GLY	0	0.020	0.024	35.401	0.312	0.312	0.000	0.000	0.000	0.000
155	A	185	LYS	1	0.939	0.944	37.884	7.294	7.294	0.000	0.000	0.000	0.000
156	A	186	SER	0	-0.008	-0.004	39.664	0.013	0.013	0.000	0.000	0.000	0.000
157	A	187	LEU	0	0.104	0.052	36.503	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	188	ALA	0	0.028	0.023	35.112	-0.164	-0.164	0.000	0.000	0.000	0.000
159	A	189	MET	0	-0.046	-0.034	35.989	-0.154	-0.154	0.000	0.000	0.000	0.000
160	A	190	GLU	-1	-0.917	-0.946	38.630	-7.875	-7.875	0.000	0.000	0.000	0.000
161	A	191	MET	0	0.003	0.019	31.373	-0.057	-0.057	0.000	0.000	0.000	0.000
162	A	192	VAL	0	-0.042	-0.023	32.656	-0.195	-0.195	0.000	0.000	0.000	0.000
163	A	193	LEU	0	-0.047	-0.025	34.990	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	194	THR	0	-0.007	-0.009	37.751	0.040	0.040	0.000	0.000	0.000	0.000
165	A	195	GLY	0	-0.028	-0.012	33.698	-0.033	-0.033	0.000	0.000	0.000	0.000
166	A	196	ASP	-1	-0.925	-0.961	33.565	-8.669	-8.669	0.000	0.000	0.000	0.000
167	A	197	ARG	1	0.820	0.906	31.324	9.368	9.368	0.000	0.000	0.000	0.000
168	A	198	ILE	0	0.033	0.027	32.337	0.276	0.276	0.000	0.000	0.000	0.000
169	A	199	SER	0	-0.028	-0.055	32.290	-0.402	-0.402	0.000	0.000	0.000	0.000
170	A	200	ALA	0	0.029	0.006	30.227	-0.072	-0.072	0.000	0.000	0.000	0.000
171	A	201	GLN	0	0.009	-0.020	31.581	-0.064	-0.064	0.000	0.000	0.000	0.000
172	A	202	ASP	-1	-0.779	-0.852	35.157	-8.582	-8.582	0.000	0.000	0.000	0.000
173	A	203	ALA	0	-0.007	-0.004	30.665	0.058	0.058	0.000	0.000	0.000	0.000
174	A	204	LYS	1	0.876	0.954	32.550	9.462	9.462	0.000	0.000	0.000	0.000
175	A	205	GLN	0	-0.064	-0.036	33.532	0.065	0.065	0.000	0.000	0.000	0.000
176	A	206	ALA	0	-0.023	-0.018	35.159	0.151	0.151	0.000	0.000	0.000	0.000
177	A	207	GLY	0	0.008	0.008	33.779	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	208	LEU	0	-0.012	0.006	28.261	-0.222	-0.222	0.000	0.000	0.000	0.000
179	A	209	VAL	0	-0.010	-0.002	27.421	-0.498	-0.498	0.000	0.000	0.000	0.000
180	A	210	SER	0	-0.029	-0.018	27.605	0.423	0.423	0.000	0.000	0.000	0.000
181	A	211	LYS	1	0.862	0.922	28.236	11.044	11.044	0.000	0.000	0.000	0.000
182	A	212	ILE	0	-0.005	0.009	29.011	-0.216	-0.216	0.000	0.000	0.000	0.000
183	A	213	CYS	0	-0.062	-0.029	27.110	0.121	0.121	0.000	0.000	0.000	0.000
184	A	214	PRO	0	0.098	0.051	29.016	-0.112	-0.112	0.000	0.000	0.000	0.000
185	A	215	VAL	0	-0.061	-0.027	26.234	-0.456	-0.456	0.000	0.000	0.000	0.000
186	A	216	GLU	-1	-0.880	-0.955	25.258	-11.364	-11.364	0.000	0.000	0.000	0.000
187	A	217	THR	0	-0.038	-0.035	25.301	-0.308	-0.308	0.000	0.000	0.000	0.000
188	A	218	LEU	0	-0.022	-0.004	22.796	-0.421	-0.421	0.000	0.000	0.000	0.000
189	A	219	VAL	0	0.019	0.007	18.066	-0.186	-0.186	0.000	0.000	0.000	0.000
190	A	220	GLU	-1	-0.776	-0.887	19.346	-16.872	-16.872	0.000	0.000	0.000	0.000
191	A	221	GLU	-1	-0.797	-0.873	22.029	-11.244	-11.244	0.000	0.000	0.000	0.000
192	A	222	ALA	0	-0.018	-0.008	20.795	0.196	0.196	0.000	0.000	0.000	0.000
193	A	223	ILE	0	0.011	0.009	17.068	-0.252	-0.252	0.000	0.000	0.000	0.000
194	A	224	GLN	0	0.003	-0.004	20.279	0.156	0.156	0.000	0.000	0.000	0.000
195	A	225	CYS	0	-0.102	-0.041	23.455	0.622	0.622	0.000	0.000	0.000	0.000
196	A	226	ALA	0	0.042	0.019	18.856	0.210	0.210	0.000	0.000	0.000	0.000
197	A	227	GLU	-1	-0.820	-0.910	20.993	-14.092	-14.092	0.000	0.000	0.000	0.000
198	A	228	LYS	1	0.909	0.959	22.047	11.333	11.333	0.000	0.000	0.000	0.000
199	A	229	ILE	0	-0.020	0.005	21.873	0.346	0.346	0.000	0.000	0.000	0.000
200	A	230	ALA	0	0.011	0.004	19.411	0.161	0.161	0.000	0.000	0.000	0.000
201	A	231	SER	0	-0.097	-0.040	21.265	0.208	0.208	0.000	0.000	0.000	0.000
202	A	232	ASN	0	-0.070	-0.046	24.489	0.963	0.963	0.000	0.000	0.000	0.000
203	A	233	SER	0	-0.017	-0.032	24.332	-0.525	-0.525	0.000	0.000	0.000	0.000
204	A	234	LYS	1	0.896	0.931	17.857	16.525	16.525	0.000	0.000	0.000	0.000
205	A	235	ILE	0	0.016	0.021	22.878	-0.087	-0.087	0.000	0.000	0.000	0.000
206	A	236	VAL	0	0.013	-0.008	25.093	0.210	0.210	0.000	0.000	0.000	0.000
207	A	237	VAL	0	-0.014	-0.009	22.809	0.245	0.245	0.000	0.000	0.000	0.000
208	A	238	ALA	0	0.033	0.027	22.447	0.019	0.019	0.000	0.000	0.000	0.000
209	A	239	MET	0	-0.029	-0.013	24.145	0.341	0.341	0.000	0.000	0.000	0.000
210	A	240	ALA	0	-0.020	-0.008	27.762	0.321	0.321	0.000	0.000	0.000	0.000
211	A	241	LYS	1	0.829	0.908	19.586	16.065	16.065	0.000	0.000	0.000	0.000
212	A	242	GLU	-1	-0.893	-0.938	25.493	-12.314	-12.314	0.000	0.000	0.000	0.000
213	A	243	SER	0	-0.017	-0.026	27.184	0.379	0.379	0.000	0.000	0.000	0.000
214	A	244	VAL	0	-0.050	-0.017	28.640	0.337	0.337	0.000	0.000	0.000	0.000
215	A	245	ASN	0	-0.021	-0.015	24.535	0.198	0.198	0.000	0.000	0.000	0.000
216	A	246	ALA	0	0.017	0.005	28.534	0.229	0.229	0.000	0.000	0.000	0.000
217	A	247	ALA	0	-0.049	-0.020	31.502	0.337	0.337	0.000	0.000	0.000	0.000
218	A	248	PHE	0	-0.042	-0.025	29.397	0.342	0.342	0.000	0.000	0.000	0.000
219	A	249	GLU	-1	-0.919	-0.948	29.768	-10.564	-10.564	0.000	0.000	0.000	0.000
220	A	250	MET	0	-0.065	-0.022	33.481	0.295	0.295	0.000	0.000	0.000	0.000
221	A	251	THR	0	0.017	0.006	37.027	0.018	0.018	0.000	0.000	0.000	0.000
222	A	252	LEU	0	0.088	0.038	39.708	-0.077	-0.077	0.000	0.000	0.000	0.000
223	A	253	THR	0	-0.024	-0.001	40.876	-0.048	-0.048	0.000	0.000	0.000	0.000
224	A	254	GLU	-1	-0.799	-0.882	39.379	-7.552	-7.552	0.000	0.000	0.000	0.000
225	A	255	GLY	0	0.069	0.030	36.570	-0.162	-0.162	0.000	0.000	0.000	0.000
226	A	256	SER	0	-0.002	-0.018	37.185	-0.113	-0.113	0.000	0.000	0.000	0.000
227	A	257	LYS	1	0.809	0.882	39.862	7.439	7.439	0.000	0.000	0.000	0.000
228	A	258	LEU	0	-0.007	-0.003	31.922	0.011	0.011	0.000	0.000	0.000	0.000
229	A	259	GLU	-1	-0.841	-0.918	35.097	-8.663	-8.663	0.000	0.000	0.000	0.000
230	A	260	LYS	1	0.836	0.924	36.142	7.899	7.899	0.000	0.000	0.000	0.000
231	A	261	LYS	1	0.961	0.990	34.155	9.177	9.177	0.000	0.000	0.000	0.000
232	A	262	LEU	0	0.021	0.023	30.240	-0.059	-0.059	0.000	0.000	0.000	0.000
233	A	263	PHE	0	0.038	0.019	33.566	-0.076	-0.076	0.000	0.000	0.000	0.000
234	A	264	TYR	0	-0.013	-0.016	35.803	0.038	0.038	0.000	0.000	0.000	0.000
235	A	265	SER	0	-0.011	-0.011	32.411	0.036	0.036	0.000	0.000	0.000	0.000
236	A	266	THR	0	0.000	-0.011	31.763	-0.105	-0.105	0.000	0.000	0.000	0.000
237	A	267	PHE	0	-0.085	-0.056	33.539	0.042	0.042	0.000	0.000	0.000	0.000
238	A	268	ALA	0	-0.048	-0.011	33.880	0.187	0.187	0.000	0.000	0.000	0.000
239	A	269	THR	0	-0.037	-0.014	29.983	-0.171	-0.171	0.000	0.000	0.000	0.000
240	A	270	ASP	-1	-0.857	-0.925	31.272	-9.400	-9.400	0.000	0.000	0.000	0.000
241	A	271	ASP	-1	-0.743	-0.852	27.957	-11.051	-11.051	0.000	0.000	0.000	0.000
242	A	272	ARG	1	0.900	0.954	31.605	8.759	8.759	0.000	0.000	0.000	0.000
243	A	273	LYS	1	0.914	0.957	34.221	8.295	8.295	0.000	0.000	0.000	0.000
244	A	274	GLU	-1	-0.744	-0.833	32.795	-8.908	-8.908	0.000	0.000	0.000	0.000
245	A	275	GLY	0	0.014	-0.002	34.354	0.161	0.161	0.000	0.000	0.000	0.000
246	A	276	MET	0	-0.021	0.003	35.315	0.264	0.264	0.000	0.000	0.000	0.000
247	A	277	THR	0	-0.050	-0.043	38.581	0.314	0.314	0.000	0.000	0.000	0.000
248	A	278	ALA	0	-0.001	0.004	36.821	0.196	0.196	0.000	0.000	0.000	0.000
249	A	279	PHE	0	-0.003	0.005	38.870	0.178	0.178	0.000	0.000	0.000	0.000
250	A	280	VAL	0	-0.033	-0.015	40.653	0.200	0.200	0.000	0.000	0.000	0.000
251	A	281	GLU	-1	-0.892	-0.944	41.241	-7.616	-7.616	0.000	0.000	0.000	0.000
252	A	282	LYS	1	0.882	0.946	42.935	6.975	6.975	0.000	0.000	0.000	0.000
253	A	283	ARG	1	0.770	0.871	36.127	8.478	8.478	0.000	0.000	0.000	0.000
254	A	284	LYS	1	0.909	0.951	30.867	10.050	10.050	0.000	0.000	0.000	0.000
255	A	285	ALA	0	0.040	0.026	32.662	0.099	0.099	0.000	0.000	0.000	0.000
256	A	286	ASN	0	-0.088	-0.061	30.334	-0.410	-0.410	0.000	0.000	0.000	0.000
257	A	287	PHE	0	-0.004	0.010	27.318	0.163	0.163	0.000	0.000	0.000	0.000
258	A	288	LYS	1	0.832	0.878	26.356	10.979	10.979	0.000	0.000	0.000	0.000
259	A	289	ASP	-1	-0.812	-0.867	21.785	-14.694	-14.694	0.000	0.000	0.000	0.000
260	A	290	GLN	-1	-0.833	-0.910	24.883	-11.245	-11.245	0.000	0.000	0.000	0.000

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