FMO DATABASE

FMODB ID: JY5Y9

Calculation Name: 6GNC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin-adenine dinucleotide | di(hydroxyethyl)ether

Ligand 3-letter code: FAD | PEG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6GNC

Chain ID: A

ChEMBL ID:

UniProt ID: Q97IU2

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	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3793866.180167
FMO2-HF: Nuclear repulsion	3683708.868116
FMO2-HF: Total energy	-110157.312051
FMO2-MP2: Total energy	-110475.765511

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.
-126.314	-122.867	10.282	-8.051	-5.677	-0.098

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 : 0.797 / q_NPA : 0.885

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	ARG	1	0.869	0.940	3.066	35.838	38.089	0.068	-1.111	-1.208	-0.005
101	A	101	GLU	-1	-0.798	-0.883	1.821	-109.028	-107.808	10.215	-6.939	-4.496	-0.093
102	A	102	ALA	0	-0.011	-0.015	5.382	0.477	0.453	-0.001	-0.001	0.027	0.000
4	A	4	TYR	0	0.002	-0.011	5.451	5.082	5.082	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.827	-0.898	8.776	-24.651	-24.651	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.023	-0.013	11.934	0.991	0.991	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.016	0.016	10.878	-0.759	-0.759	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.048	-0.014	12.912	1.367	1.367	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.028	0.014	14.934	-0.161	-0.161	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.023	0.004	17.794	0.962	0.962	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.001	-0.003	21.022	-0.202	-0.202	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.037	0.021	22.641	0.589	0.589	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.009	-0.026	24.969	-0.356	-0.356	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.001	0.008	25.090	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.081	0.033	21.630	-0.232	-0.232	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.012	-0.001	21.351	-0.450	-0.450	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.039	-0.024	23.445	-0.168	-0.168	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.013	0.016	20.878	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.043	0.012	19.190	-0.440	-0.440	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.006	0.004	20.110	-0.216	-0.216	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.041	-0.030	23.168	0.370	0.370	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.033	0.012	18.151	0.051	0.051	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.009	0.012	18.119	-0.458	-0.458	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.018	-0.006	20.125	0.195	0.195	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.864	0.937	21.437	12.950	12.950	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.039	-0.019	19.558	-0.392	-0.392	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.818	0.921	15.620	16.702	16.702	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.827	0.910	6.777	41.703	41.703	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.001	-0.007	12.091	-1.686	-1.686	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.010	0.012	9.703	-0.231	-0.231	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.009	-0.006	12.848	0.686	0.686	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.033	0.014	10.433	0.424	0.424	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.041	-0.036	16.478	0.817	0.817	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.061	0.029	20.058	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.782	-0.879	22.445	-13.662	-13.662	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.040	-0.040	24.486	0.626	0.626	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.050	-0.009	24.853	0.511	0.511	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.005	-0.008	25.725	-0.175	-0.175	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.002	-0.034	28.303	0.675	0.675	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.794	0.895	30.942	10.509	10.509	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.012	-0.002	29.765	0.291	0.291	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.003	-0.005	31.013	0.358	0.358	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.932	0.981	33.672	9.583	9.583	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.022	0.004	36.907	0.263	0.263	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.012	0.011	38.749	-0.046	-0.046	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.832	0.890	42.051	7.197	7.197	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.046	0.000	36.733	-0.060	-0.060	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.036	0.005	40.995	0.020	0.020	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.023	-0.005	39.057	0.059	0.059	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.025	0.006	31.616	-0.211	-0.211	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.031	0.009	38.162	0.161	0.161	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.012	0.003	38.073	-0.200	-0.200	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.072	-0.031	35.068	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.007	0.004	39.463	-0.088	-0.088	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.831	-0.920	42.566	-6.986	-6.986	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.007	0.020	38.060	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.008	-0.030	39.546	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.010	-0.023	36.071	-0.171	-0.171	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.866	0.929	33.598	9.003	9.003	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.795	-0.879	34.695	-8.085	-8.085	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.050	-0.021	33.303	-0.128	-0.128	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.878	0.952	29.007	10.364	10.364	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.766	-0.876	30.280	-10.364	-10.364	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.920	0.966	31.423	8.384	8.384	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.026	-0.019	28.061	-0.126	-0.126	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.020	0.011	25.598	-0.393	-0.393	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.819	-0.903	27.049	-10.913	-10.913	0.000	0.000	0.000	0.000
68	A	68	HIS	0	-0.039	-0.009	27.888	-0.277	-0.277	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.014	-0.003	22.251	-0.223	-0.223	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.891	0.938	23.653	10.688	10.688	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.034	-0.002	25.286	-0.160	-0.160	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.062	-0.034	23.268	0.141	0.141	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.041	-0.013	21.083	-0.471	-0.471	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.040	-0.016	18.608	-0.909	-0.909	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.879	-0.946	16.513	-15.143	-15.143	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.028	-0.013	16.867	-1.060	-1.060	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.845	0.931	12.721	20.132	20.132	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.008	-0.011	16.135	0.484	0.484	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.793	-0.883	12.578	-23.667	-23.667	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.875	0.927	16.522	14.772	14.772	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.009	-0.003	13.635	-0.521	-0.521	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.031	-0.023	15.655	2.080	2.080	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.000	0.002	15.453	0.543	0.543	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.019	-0.009	12.290	-1.697	-1.697	0.000	0.000	0.000	0.000
85	A	85	TYR	0	0.038	0.021	12.457	1.911	1.911	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.006	0.002	11.808	-1.945	-1.945	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.027	-0.025	8.584	1.370	1.370	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.000	0.005	11.134	-0.754	-0.754	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.903	-0.949	10.483	-28.151	-28.151	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.048	-0.028	5.625	-0.071	-0.071	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.012	0.001	9.695	1.989	1.989	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.011	0.010	7.600	-4.476	-4.476	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.012	-0.015	8.518	4.341	4.341	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.028	0.014	9.511	-3.336	-3.336	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.006	-0.006	10.657	2.086	2.086	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.058	0.018	13.780	-0.424	-0.424	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.046	-0.011	13.414	0.212	0.212	0.000	0.000	0.000	0.000
98	A	98	LYS	0	-0.021	-0.015	8.857	-2.091	-2.091	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.029	-0.019	6.710	1.596	1.596	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.030	-0.021	5.289	-5.982	-5.982	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.038	0.014	8.512	-0.045	-0.045	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.035	-0.022	10.645	2.605	2.605	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.001	-0.003	12.668	-1.306	-1.306	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.001	-0.001	14.999	1.386	1.386	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.019	0.011	18.337	-0.296	-0.296	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.008	-0.010	20.297	0.787	0.787	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.025	0.011	21.657	0.272	0.272	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.037	-0.019	23.438	0.368	0.368	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.004	-0.009	27.157	-0.161	-0.161	0.000	0.000	0.000	0.000
112	A	112	GLU	0	-0.042	-0.042	28.918	-0.177	-0.177	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.079	-0.045	31.559	0.176	0.176	0.000	0.000	0.000	0.000
114	A	114	SER	-1	-0.729	-0.830	33.143	-9.536	-9.536	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.850	0.899	33.903	8.592	8.592	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.008	0.021	31.739	0.159	0.159	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.017	-0.014	33.792	0.341	0.341	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.009	-0.009	35.384	-0.240	-0.240	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.055	0.025	35.817	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.806	-0.892	30.768	-10.473	-10.473	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.905	-0.954	29.209	-11.327	-11.327	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.889	-0.939	30.144	-8.940	-8.940	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.009	0.013	31.252	-0.156	-0.156	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.020	0.023	24.427	-0.200	-0.200	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.008	0.000	24.758	-0.072	-0.072	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.782	0.879	25.456	10.958	10.958	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.082	0.037	28.031	0.479	0.479	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.001	0.010	28.842	0.193	0.193	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.046	0.022	25.425	-0.429	-0.429	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.025	-0.037	23.558	0.193	0.193	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.038	-0.017	20.804	-0.577	-0.577	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.095	0.062	23.159	-0.212	-0.212	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.030	-0.047	22.131	-0.184	-0.184	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.124	-0.057	18.416	-0.500	-0.500	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.862	-0.946	20.868	-13.721	-13.721	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.027	-0.007	23.643	0.380	0.380	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.037	-0.014	21.654	0.432	0.432	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.028	-0.001	24.871	0.403	0.403	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.006	-0.018	26.499	0.057	0.057	0.000	0.000	0.000	0.000
140	A	140	LYS	1	1.000	1.014	28.951	10.375	10.375	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.084	-0.044	30.722	0.133	0.133	0.000	0.000	0.000	0.000
142	A	142	LYS	0	-0.045	-0.020	33.313	0.337	0.337	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.001	0.001	34.701	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.016	-0.002	31.325	-0.171	-0.171	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.025	0.012	33.965	0.302	0.302	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.001	0.010	30.690	-0.356	-0.356	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.013	-0.003	32.663	0.361	0.361	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.044	0.028	32.191	-0.382	-0.382	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.016	-0.034	31.818	0.505	0.505	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.056	-0.040	28.582	0.271	0.271	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.775	0.880	32.044	8.591	8.591	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.714	-0.836	27.228	-10.841	-10.841	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.004	0.003	29.011	-0.210	-0.210	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.691	-0.817	30.286	-8.631	-8.631	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.931	-0.964	28.740	-10.754	-10.754	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.839	-0.914	24.819	-12.838	-12.838	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.005	-0.006	28.280	0.017	0.017	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.006	-0.023	31.778	0.341	0.341	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.029	0.005	24.129	0.164	0.164	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.040	0.004	28.082	0.098	0.098	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.023	-0.020	30.146	0.211	0.211	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.872	-0.896	31.368	-8.869	-8.869	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.091	-0.035	26.934	0.024	0.024	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.026	0.010	31.290	0.078	0.078	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.001	0.009	33.328	0.195	0.195	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.831	0.911	36.910	7.666	7.666	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.031	0.014	33.385	-0.220	-0.220	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.010	0.001	36.776	0.277	0.277	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.010	-0.023	33.064	-0.375	-0.375	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.006	0.006	36.740	0.267	0.267	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.017	0.025	36.740	-0.275	-0.275	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.055	-0.023	36.048	0.338	0.338	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.097	-0.070	35.104	0.012	0.012	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.932	0.945	39.931	7.356	7.356	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.846	-0.906	39.161	-7.866	-7.866	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.920	0.960	41.153	7.020	7.020	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.020	-0.003	38.347	-0.107	-0.107	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.031	-0.014	37.019	0.244	0.244	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.040	-0.011	35.146	-0.282	-0.282	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.856	0.906	33.659	9.499	9.499	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.883	-0.954	39.147	-7.482	-7.482	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.064	-0.015	38.702	0.140	0.140	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.063	-0.019	35.393	-0.051	-0.051	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.875	-0.921	39.312	-7.084	-7.084	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.019	0.002	40.386	-0.180	-0.180	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.002	-0.001	41.079	0.235	0.235	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.893	-0.954	42.031	-7.219	-7.219	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.810	-0.901	43.109	-6.765	-6.765	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.903	0.959	41.019	7.600	7.600	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.051	0.025	37.982	0.149	0.149	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.071	-0.045	40.650	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.013	-0.022	39.100	-0.157	-0.157	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.025	0.024	33.262	0.097	0.097	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.038	-0.012	37.193	0.050	0.050	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.101	0.037	36.576	-0.153	-0.153	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.782	0.890	36.948	8.402	8.402	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.812	-0.881	34.634	-9.100	-9.100	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.853	0.919	32.319	8.869	8.869	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.042	-0.004	32.281	0.312	0.312	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.052	-0.044	34.791	0.054	0.054	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.054	0.031	38.035	0.187	0.187	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.036	0.000	36.852	-0.242	-0.242	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.026	-0.010	39.627	0.179	0.179	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.002	0.017	40.997	-0.254	-0.254	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.084	-0.071	43.995	0.201	0.201	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.857	0.918	47.033	6.896	6.896	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.009	0.006	47.437	0.140	0.140	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.902	-0.952	42.590	-7.597	-7.597	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.002	0.016	40.796	0.117	0.117	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.001	-0.014	40.647	-0.200	-0.200	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.040	-0.033	35.527	-0.035	-0.035	0.000	0.000	0.000	0.000
212	A	212	ASP	0	0.003	-0.004	33.989	0.042	0.042	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.001	0.004	30.220	-0.287	-0.287	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.010	-0.006	31.310	0.361	0.361	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.003	0.002	26.729	-0.263	-0.263	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.017	-0.001	28.682	0.386	0.386	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.008	0.003	26.744	-0.428	-0.428	0.000	0.000	0.000	0.000
218	A	218	LYS	0	-0.036	-0.039	27.278	0.547	0.547	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.860	-0.922	26.298	-11.392	-11.392	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.102	-0.044	24.006	-0.452	-0.452	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.049	0.029	22.255	0.315	0.315	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.016	0.009	24.640	-0.283	-0.283	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.042	0.003	22.567	-0.370	-0.370	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.043	0.023	22.074	-0.579	-0.579	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.831	0.910	23.172	11.381	11.381	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.024	0.010	17.611	-0.427	-0.427	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.003	-0.009	16.900	-1.221	-1.221	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.016	0.009	17.939	0.811	0.811	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.026	0.016	19.788	-0.502	-0.502	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.034	-0.006	21.198	0.252	0.252	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.015	-0.016	22.904	0.491	0.491	0.000	0.000	0.000	0.000
232	A	232	MET	0	-0.010	0.008	26.574	-0.334	-0.334	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.034	-0.018	28.862	0.481	0.481	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.001	-0.010	32.275	0.168	0.168	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.858	-0.930	31.481	-9.633	-9.633	0.000	0.000	0.000	0.000
236	A	236	HIS	0	-0.046	0.003	29.456	-0.173	-0.173	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.056	0.013	23.346	0.042	0.042	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.073	-0.028	27.286	0.369	0.369	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.003	-0.009	25.814	-0.467	-0.467	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.799	-0.895	27.790	-11.161	-11.161	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.024	-0.025	29.639	-0.048	-0.048	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.872	-0.916	26.872	-11.119	-11.119	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.079	-0.034	25.328	-0.516	-0.516	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.872	0.931	23.337	11.640	11.640	0.000	0.000	0.000	0.000
245	A	245	THR	0	0.010	-0.001	21.346	0.544	0.544	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.009	-0.009	23.541	0.092	0.092	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.035	-0.010	17.856	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.781	-0.904	19.210	-15.248	-15.248	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.024	0.004	16.440	-0.920	-0.920	0.000	0.000	0.000	0.000
250	A	250	CYS	0	-0.058	-0.010	16.374	-1.066	-1.066	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.029	0.026	17.863	1.014	1.014	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.013	0.012	20.642	-0.505	-0.505	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.010	-0.004	23.312	0.515	0.515	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.052	0.010	25.748	-0.188	-0.188	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.911	-0.963	28.495	-10.124	-10.124	0.000	0.000	0.000	0.000
256	A	256	CYS	0	-0.036	-0.003	25.109	0.144	0.144	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.046	0.039	26.914	-0.045	-0.045	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.034	0.025	28.549	0.301	0.301	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.886	0.959	32.266	8.594	8.594	0.000	0.000	0.000	0.000
260	A	260	PRO	0	0.016	0.004	35.428	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	TYR	0	-0.003	-0.023	33.233	-0.115	-0.115	0.000	0.000	0.000	0.000
262	A	262	GLN	0	0.016	-0.008	33.867	0.442	0.442	0.000	0.000	0.000	0.000
263	A	263	TYR	0	0.059	0.040	32.292	-0.370	-0.370	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.064	0.031	31.770	-0.336	-0.336	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.839	0.936	30.978	9.988	9.988	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.012	-0.029	28.727	-0.296	-0.296	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.018	0.017	28.129	-0.422	-0.422	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.031	0.034	28.340	-0.319	-0.319	0.000	0.000	0.000	0.000
269	A	269	GLN	0	0.071	0.023	27.732	-0.253	-0.253	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.042	0.014	24.494	-0.400	-0.400	0.000	0.000	0.000	0.000
271	A	271	GLN	0	-0.081	-0.043	24.054	-0.264	-0.264	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.005	-0.002	25.411	-0.296	-0.296	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.022	0.017	22.077	-0.282	-0.282	0.000	0.000	0.000	0.000
274	A	274	ALA	0	0.024	0.014	20.571	-0.654	-0.654	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.048	-0.020	21.177	-0.451	-0.451	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.007	-0.009	22.909	0.031	0.031	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.006	0.005	17.485	-0.269	-0.269	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.033	-0.024	18.350	-0.688	-0.688	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.022	-0.023	19.876	-0.073	-0.073	0.000	0.000	0.000	0.000
280	A	280	TYR	0	-0.026	0.011	14.775	0.515	0.515	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.001	-0.008	14.389	-0.383	-0.383	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.797	-0.904	16.736	-17.161	-17.161	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.875	0.936	19.572	14.819	14.819	0.000	0.000	0.000	0.000
284	A	284	ILE	0	0.025	0.010	14.090	0.248	0.248	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.807	0.908	14.973	19.198	19.198	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.065	-0.024	17.490	0.457	0.457	0.000	0.000	0.000	0.000
287	A	287	ASN	-1	-0.983	-0.966	18.853	-15.515	-15.515	0.000	0.000	0.000	0.000

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