FMO DATABASE

FMODB ID: JY889

Calculation Name: 1F76-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin mononucleotide | orotic acid | formic acid

Ligand 3-letter code: FMN | ORO | FMT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1F76

Chain ID: A

ChEMBL ID:

UniProt ID: P0A7E1

Base Structure: X-ray

Registration Date: 2025-10-05

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	336
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5288089.211846
FMO2-HF: Nuclear repulsion	5159364.947214
FMO2-HF: Total energy	-128724.264633
FMO2-MP2: Total energy	-129100.427886

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:1:MET)

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

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.
80.834	83.936	3.206	-1.761	-4.547	-0.008

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.882 / q_NPA : 0.939

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	3	TYR	0	0.063	0.026	3.368	-1.424	0.438	0.037	-0.865	-1.034	-0.003
4	A	4	PRO	0	0.036	0.019	4.954	2.566	2.741	-0.001	-0.012	-0.161	0.000
5	A	5	PHE	0	0.006	-0.004	3.555	2.819	3.287	0.011	-0.067	-0.413	0.000
6	A	6	VAL	0	0.008	0.012	2.312	-0.138	0.280	3.157	-0.784	-2.791	-0.005
7	A	7	ARG	1	0.878	0.947	3.995	26.264	26.443	0.002	-0.033	-0.148	0.000
8	A	8	LYS	1	0.930	0.968	6.683	24.652	24.652	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.026	0.019	5.519	2.282	2.282	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.024	0.002	7.222	2.445	2.445	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.039	-0.044	9.279	2.053	2.053	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.039	-0.011	10.211	0.309	0.309	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.034	0.004	10.566	1.018	1.018	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.798	-0.894	14.058	-14.011	-14.011	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.020	-0.026	15.636	-0.959	-0.959	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.752	-0.867	16.234	-13.456	-13.456	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.943	0.970	13.230	16.003	16.003	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.024	-0.011	11.967	-0.776	-0.776	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.024	0.008	12.453	-1.478	-1.478	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.848	-0.934	14.602	-15.648	-15.648	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.057	-0.021	7.688	-0.360	-0.360	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.036	-0.039	9.513	-1.816	-1.816	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.045	0.008	11.338	-1.160	-1.160	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.023	0.031	13.909	0.461	0.461	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.040	-0.017	8.607	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.008	-0.006	10.135	-0.568	-0.568	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.937	0.947	12.729	15.781	15.781	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.872	0.945	10.785	22.868	22.868	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.039	-0.022	9.677	-0.117	-0.117	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.033	0.029	13.862	-0.176	-0.176	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.040	0.032	15.827	0.837	0.837	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.056	-0.033	15.158	0.499	0.499	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.049	0.006	15.463	-0.961	-0.961	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.014	-0.011	11.512	-1.432	-1.432	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.762	-0.857	10.398	-22.946	-22.946	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.034	-0.028	10.642	-1.453	-1.453	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.054	-0.026	6.055	-2.959	-2.959	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.058	-0.030	5.462	-9.026	-9.026	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.852	0.931	7.627	23.247	23.247	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.101	-0.060	8.657	-4.196	-4.196	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.936	0.967	10.457	21.638	21.638	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.021	0.008	13.485	-1.115	-1.115	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.009	0.014	15.921	0.520	0.520	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.019	0.011	19.683	-0.104	-0.104	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.788	0.866	22.342	13.943	13.943	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.016	0.000	24.886	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.017	0.017	27.243	0.282	0.282	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.006	0.022	29.555	-0.304	-0.304	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.026	-0.012	31.068	0.242	0.242	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.027	0.008	31.183	-0.090	-0.090	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.025	0.023	35.277	0.108	0.108	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.029	-0.002	30.970	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.004	-0.019	28.933	0.072	0.072	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.030	0.008	25.737	-0.327	-0.327	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.878	0.923	19.206	15.723	15.723	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.026	-0.028	19.050	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.061	0.019	22.913	0.041	0.041	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.043	0.004	17.474	0.156	0.156	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.049	0.027	20.824	-0.320	-0.320	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.045	-0.026	16.726	-0.515	-0.515	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.003	-0.008	19.718	0.729	0.729	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.004	0.012	21.539	-0.436	-0.436	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.041	-0.032	22.971	0.131	0.131	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.039	-0.004	14.782	-0.154	-0.154	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.767	-0.892	18.561	-15.722	-15.722	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.864	0.940	20.100	12.950	12.950	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.715	-0.860	22.932	-11.492	-11.492	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.002	0.007	22.644	0.360	0.360	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.891	-0.950	19.620	-14.551	-14.551	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.077	-0.044	15.568	-0.738	-0.738	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.037	0.021	16.434	-1.126	-1.126	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.762	-0.865	17.639	-15.686	-15.686	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.005	-0.014	12.379	-0.921	-0.921	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.029	-0.022	12.580	-1.901	-1.901	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.050	0.016	14.433	-0.474	-0.474	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.043	-0.017	12.836	0.019	0.019	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.045	-0.015	9.309	-1.554	-1.554	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.011	0.007	12.070	-0.492	-0.492	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.004	-0.003	14.536	0.803	0.803	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.010	0.026	17.839	0.244	0.244	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.011	0.001	21.412	0.512	0.512	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.019	-0.007	18.002	-0.863	-0.863	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.751	-0.838	21.732	-11.012	-11.012	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.025	0.018	21.891	-0.442	-0.442	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.039	0.034	24.163	0.644	0.644	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.140	-0.107	24.713	-0.609	-0.609	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.030	0.009	28.118	-0.164	-0.164	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.026	-0.011	29.941	0.152	0.152	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.015	0.004	33.504	-0.151	-0.151	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.942	0.987	35.890	8.057	8.057	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.044	0.039	31.781	-0.131	-0.131	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.025	0.020	31.379	0.623	0.623	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.065	0.031	29.534	-0.387	-0.387	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.012	0.008	28.593	-0.454	-0.454	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.085	-0.048	29.652	0.575	0.575	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.853	-0.917	28.970	-9.539	-9.539	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.827	0.924	22.667	12.153	12.153	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.036	0.021	23.957	0.218	0.218	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.809	0.862	23.789	11.717	11.717	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.003	-0.008	18.620	0.060	0.060	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.015	-0.002	21.133	-0.202	-0.202	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.872	0.937	13.979	17.445	17.445	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.020	0.014	19.447	0.400	0.400	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.009	-0.023	16.238	-0.282	-0.282	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.893	-0.941	18.799	-13.817	-13.817	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.012	0.010	21.331	0.296	0.296	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.838	-0.927	16.360	-17.920	-17.920	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.011	0.011	19.666	0.022	0.022	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.054	-0.033	17.466	-0.654	-0.654	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.031	0.028	21.607	0.417	0.417	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.007	-0.011	23.630	-0.223	-0.223	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.888	0.925	25.247	10.650	10.650	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.024	0.000	22.432	0.324	0.324	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.049	0.035	27.142	0.091	0.091	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.038	-0.023	28.546	0.137	0.137	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.039	0.026	23.479	0.299	0.299	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.025	-0.031	26.311	-0.324	-0.324	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.027	-0.011	25.503	0.458	0.458	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.001	0.017	29.081	0.284	0.284	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.011	-0.019	30.798	-0.244	-0.244	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.799	-0.880	31.982	-8.832	-8.832	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.032	-0.015	27.222	-0.428	-0.428	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.044	0.026	26.774	-0.264	-0.264	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.014	-0.004	28.126	-0.278	-0.278	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.839	-0.905	30.093	-9.689	-9.689	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.083	-0.048	24.514	-0.186	-0.186	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.003	-0.006	25.414	-0.382	-0.382	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.802	0.885	26.806	9.291	9.291	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.873	0.947	25.121	12.162	12.162	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.057	-0.001	22.383	-0.457	-0.457	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.008	-0.024	21.663	0.618	0.618	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.118	-0.057	19.241	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.807	-0.881	20.849	-14.492	-14.492	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.040	-0.015	22.288	0.326	0.326	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.020	-0.004	23.344	0.295	0.295	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.018	0.006	23.885	-0.488	-0.488	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.013	0.007	25.617	0.555	0.555	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.004	-0.004	26.449	-0.440	-0.440	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.038	-0.010	27.717	0.597	0.597	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.040	0.022	29.575	-0.139	-0.139	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.014	-0.014	32.534	0.053	0.053	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.831	0.918	34.346	8.008	8.008	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.022	-0.037	35.276	-0.144	-0.144	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.899	0.947	35.256	8.735	8.735	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.881	-0.958	37.572	-7.831	-7.831	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.047	-0.018	40.498	0.214	0.214	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.054	0.033	42.354	-0.133	-0.133	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.005	-0.015	41.545	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.903	-0.946	43.614	-6.535	-6.535	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.001	-0.006	46.210	0.102	0.102	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.025	-0.010	42.076	-0.073	-0.073	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.897	0.932	41.218	6.667	6.667	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.848	-0.926	42.304	-7.198	-7.198	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.768	-0.872	38.256	-8.086	-8.086	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.022	-0.039	35.846	-0.173	-0.173	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.007	0.009	38.638	-0.139	-0.139	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.048	0.024	39.078	-0.116	-0.116	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.084	-0.041	34.881	-0.208	-0.208	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.029	-0.022	36.217	-0.155	-0.155	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.846	-0.920	37.719	-7.455	-7.455	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.814	0.899	36.043	8.385	8.385	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.006	-0.009	32.418	-0.199	-0.199	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.029	-0.024	33.830	-0.264	-0.264	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.008	-0.005	35.809	-0.057	-0.057	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.025	-0.019	30.787	-0.106	-0.106	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.010	0.009	30.148	-0.430	-0.430	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.029	-0.006	29.699	0.213	0.213	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.042	-0.046	27.145	0.144	0.144	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.026	0.019	30.793	-0.291	-0.291	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.027	-0.014	29.905	0.098	0.098	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.032	0.018	31.946	-0.090	-0.090	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.019	-0.024	30.215	0.161	0.161	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.055	0.041	33.486	0.132	0.132	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.048	-0.005	33.178	0.021	0.021	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.030	-0.003	31.382	-0.227	-0.227	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.017	0.000	30.813	0.296	0.296	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.032	-0.022	28.457	0.363	0.363	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.004	0.001	32.393	-0.122	-0.122	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.020	0.003	35.205	0.082	0.082	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.068	0.037	38.693	0.044	0.044	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.030	0.006	34.743	0.084	0.084	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.791	0.869	32.883	9.220	9.220	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.013	-0.006	38.963	0.080	0.080	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.018	0.005	39.814	0.115	0.115	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.050	-0.020	37.986	-0.211	-0.211	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.001	-0.010	41.489	-0.042	-0.042	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.030	0.016	45.111	0.066	0.066	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.859	-0.935	47.859	-6.086	-6.086	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.012	0.019	46.134	-0.044	-0.044	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.023	0.000	41.739	-0.159	-0.159	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.766	-0.845	44.943	-6.739	-6.739	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.828	-0.905	47.721	-6.389	-6.389	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.123	-0.050	40.218	-0.033	-0.033	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.002	-0.018	40.950	-0.111	-0.111	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.028	-0.028	43.930	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.007	0.005	45.307	0.023	0.023	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.006	-0.001	39.342	-0.050	-0.050	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.854	0.918	42.119	7.477	7.477	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.040	-0.006	44.378	0.124	0.124	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.872	0.922	42.086	7.110	7.110	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.022	-0.031	39.212	0.109	0.109	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.029	-0.004	42.560	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.869	-0.942	45.937	-6.646	-6.646	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.041	-0.032	40.041	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.018	-0.003	42.763	-0.186	-0.186	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.015	-0.008	43.702	0.020	0.020	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.081	-0.028	44.108	0.065	0.065	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.013	-0.018	40.091	-0.062	-0.062	0.000	0.000	0.000	0.000
209	A	209	HIS	0	-0.020	0.004	41.402	-0.149	-0.149	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.943	0.986	34.348	9.032	9.032	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.009	-0.027	39.110	0.112	0.112	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.031	-0.007	34.388	-0.240	-0.240	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.017	0.017	33.933	0.174	0.174	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.012	-0.031	34.956	-0.286	-0.286	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.009	0.008	32.367	0.113	0.113	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.019	0.006	34.400	-0.081	-0.081	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.873	0.957	26.224	11.528	11.528	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.063	0.064	33.210	0.152	0.152	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.020	-0.010	33.211	-0.382	-0.382	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.081	-0.029	31.362	0.152	0.152	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.776	-0.865	34.120	-9.243	-9.243	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.003	0.025	36.822	0.184	0.184	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.049	-0.061	39.750	-0.048	-0.048	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.811	-0.919	42.576	-7.588	-7.588	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.835	-0.904	44.028	-6.611	-6.611	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.797	-0.870	43.178	-7.399	-7.399	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.043	-0.015	38.266	-0.090	-0.090	0.000	0.000	0.000	0.000
228	A	228	ILE	0	0.058	0.030	42.043	-0.102	-0.102	0.000	0.000	0.000	0.000
229	A	229	GLN	0	-0.029	-0.023	44.954	0.009	0.009	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.046	-0.020	39.708	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.015	-0.007	41.598	-0.030	-0.030	0.000	0.000	0.000	0.000
232	A	232	ASP	0	-0.038	-0.073	42.549	0.055	0.055	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.036	-0.026	44.674	0.060	0.060	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.018	-0.026	38.879	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.008	0.006	42.750	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.885	0.934	44.920	6.635	6.635	0.000	0.000	0.000	0.000
237	A	237	HIS	1	0.777	0.883	44.724	6.930	6.930	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.005	0.001	44.333	-0.058	-0.058	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.010	0.004	38.512	-0.090	-0.090	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.727	-0.822	37.123	-8.155	-8.155	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.031	0.003	35.019	-0.158	-0.158	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.023	0.003	34.945	0.077	0.077	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.015	-0.010	28.727	-0.251	-0.251	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.051	0.027	31.280	0.193	0.193	0.000	0.000	0.000	0.000
245	A	245	THR	0	0.021	0.003	29.223	-0.211	-0.211	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.019	0.002	28.675	-0.755	-0.755	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.032	-0.031	26.087	0.021	0.021	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.051	-0.061	28.727	0.375	0.375	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.009	-0.014	30.757	-0.249	-0.249	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.780	-0.846	32.673	-8.962	-8.962	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.812	0.874	29.976	9.640	9.640	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.010	-0.015	32.160	-0.156	-0.156	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.031	-0.014	29.813	0.015	0.015	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.016	-0.028	26.588	-0.369	-0.369	0.000	0.000	0.000	0.000
255	A	255	GLN	0	0.020	0.007	29.224	-0.196	-0.196	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.022	0.012	31.301	-0.037	-0.037	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.006	0.031	25.670	-0.358	-0.358	0.000	0.000	0.000	0.000
258	A	258	LYS	1	1.000	0.987	21.620	12.399	12.399	0.000	0.000	0.000	0.000
259	A	259	ASN	0	-0.055	-0.053	22.180	-0.070	-0.070	0.000	0.000	0.000	0.000
260	A	260	CYS	0	-0.029	0.005	26.190	0.095	0.095	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.844	-0.927	28.607	-9.492	-9.492	0.000	0.000	0.000	0.000
262	A	262	GLN	0	0.001	0.027	26.301	0.253	0.253	0.000	0.000	0.000	0.000
263	A	263	THR	0	0.050	0.022	29.414	0.012	0.012	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.045	0.022	29.127	-0.247	-0.247	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.016	0.023	28.859	0.217	0.217	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.043	-0.018	25.302	-0.521	-0.521	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.006	-0.033	22.083	0.249	0.249	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.017	0.002	21.142	-0.212	-0.212	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.946	0.979	21.482	13.015	13.015	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.002	-0.001	23.161	0.424	0.424	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.010	-0.007	25.747	0.355	0.355	0.000	0.000	0.000	0.000
272	A	272	GLN	0	-0.089	-0.033	23.610	0.628	0.628	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.057	0.023	27.099	0.085	0.085	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.880	0.938	30.728	9.445	9.445	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.008	-0.016	28.921	0.280	0.280	0.000	0.000	0.000	0.000
276	A	276	THR	0	0.011	0.013	29.901	0.033	0.033	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.767	-0.886	31.917	-8.856	-8.856	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.053	0.000	34.298	0.267	0.267	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.017	-0.006	30.322	0.174	0.174	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.893	0.938	34.430	9.231	9.231	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.831	0.906	37.230	8.347	8.347	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.002	-0.001	35.935	0.160	0.160	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.020	-0.013	36.968	0.205	0.205	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.024	-0.007	38.949	0.143	0.143	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.801	-0.853	42.366	-6.778	-6.778	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.010	-0.009	38.426	0.136	0.136	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.027	-0.004	42.467	0.038	0.038	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.008	0.002	40.251	0.096	0.096	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.806	0.893	41.339	6.973	6.973	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.000	0.015	37.854	0.019	0.019	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.008	0.006	34.082	-0.063	-0.063	0.000	0.000	0.000	0.000
292	A	292	ILE	0	0.041	0.018	32.125	-0.040	-0.040	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.022	-0.010	27.450	-0.293	-0.293	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.053	0.013	28.547	0.156	0.156	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.052	-0.036	24.070	-0.683	-0.683	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.086	0.043	24.951	0.486	0.486	0.000	0.000	0.000	0.000
297	A	297	GLY	0	-0.017	-0.016	22.995	0.159	0.159	0.000	0.000	0.000	0.000
298	A	298	ILE	0	-0.033	0.005	20.937	-0.052	-0.052	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.864	-0.959	18.640	-15.705	-15.705	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.022	0.001	18.155	-0.727	-0.727	0.000	0.000	0.000	0.000
301	A	301	VAL	0	0.044	0.013	19.171	0.436	0.436	0.000	0.000	0.000	0.000
302	A	302	ILE	0	0.006	0.013	21.424	0.489	0.489	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.041	0.033	23.092	0.452	0.452	0.000	0.000	0.000	0.000
304	A	304	ALA	0	-0.008	-0.013	22.417	0.362	0.362	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.895	0.918	24.516	12.673	12.673	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.923	-0.963	27.179	-10.938	-10.938	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.806	0.908	26.608	12.054	12.054	0.000	0.000	0.000	0.000
308	A	308	ILE	0	0.017	0.009	27.263	0.275	0.275	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.013	-0.004	30.301	0.356	0.356	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.075	-0.026	32.521	0.345	0.345	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.041	0.007	33.607	0.306	0.306	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.079	-0.020	29.851	0.058	0.058	0.000	0.000	0.000	0.000
313	A	313	SER	0	0.006	-0.012	31.223	0.017	0.017	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.013	0.000	26.638	-0.225	-0.225	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.010	0.006	23.003	0.200	0.200	0.000	0.000	0.000	0.000
316	A	316	GLN	0	-0.012	-0.016	22.172	-0.426	-0.426	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.021	-0.004	15.966	0.085	0.085	0.000	0.000	0.000	0.000
318	A	318	TYR	0	0.038	0.007	17.658	-0.350	-0.350	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.004	0.006	16.832	-0.709	-0.709	0.000	0.000	0.000	0.000
320	A	320	GLY	0	0.076	0.042	16.443	-0.649	-0.649	0.000	0.000	0.000	0.000
321	A	321	PHE	0	0.018	0.012	10.883	-1.098	-1.098	0.000	0.000	0.000	0.000
322	A	322	ILE	0	0.041	0.026	12.164	-1.958	-1.958	0.000	0.000	0.000	0.000
323	A	323	PHE	0	-0.042	-0.020	11.874	-1.704	-1.704	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.846	0.920	11.519	18.017	18.017	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.035	0.023	9.121	-2.284	-2.284	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.015	-0.016	6.780	1.862	1.862	0.000	0.000	0.000	0.000
327	A	327	PRO	0	-0.017	0.004	7.791	1.414	1.414	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.071	0.049	10.424	1.979	1.979	0.000	0.000	0.000	0.000
329	A	329	ILE	0	0.007	0.009	11.935	1.485	1.485	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.907	0.959	10.669	26.839	26.839	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.936	-0.961	13.693	-20.449	-20.449	0.000	0.000	0.000	0.000
332	A	332	ILE	0	0.007	0.000	16.002	1.227	1.227	0.000	0.000	0.000	0.000
333	A	333	VAL	0	-0.005	0.004	17.457	0.918	0.918	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.056	-0.056	16.473	0.694	0.694	0.000	0.000	0.000	0.000
335	A	335	HIS	0	-0.028	-0.016	17.621	1.360	1.360	0.000	0.000	0.000	0.000
336	A	336	ILE	-1	-0.831	-0.861	21.495	-11.889	-11.889	0.000	0.000	0.000	0.000

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