FMO DATABASE

FMODB ID: ZL2QN

Calculation Name: 2WHD-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin-adenine dinucleotide | citrate anion

Ligand 3-letter code: FAD | FLC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2WHD

Chain ID: A

ChEMBL ID:

UniProt ID: A9LN30

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	317
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4160608.888265
FMO2-HF: Nuclear repulsion	4042205.027209
FMO2-HF: Total energy	-118403.861056
FMO2-MP2: Total energy	-118747.496734

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:6:ALA)

Summations of interaction energy for fragment #1(A:6: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.
-75.868	-73.816	-0.014	-0.827	-1.209	-0.002

Interaction energy analysis for fragmet #1(A:6:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.923

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	8	PRO	0	-0.028	0.003	3.540	0.200	2.072	-0.012	-0.816	-1.044	-0.002
4	A	9	LEU	0	0.044	0.021	5.211	4.799	4.865	-0.001	-0.005	-0.059	0.000
107	A	112	THR	0	-0.064	-0.034	4.470	-2.501	-2.387	-0.001	-0.006	-0.106	0.000
5	A	10	ARG	1	0.936	0.963	7.564	32.974	32.974	0.000	0.000	0.000	0.000
6	A	11	THR	0	-0.014	-0.023	11.211	1.379	1.379	0.000	0.000	0.000	0.000
7	A	12	ARG	1	0.980	0.997	14.717	15.296	15.296	0.000	0.000	0.000	0.000
8	A	13	VAL	0	0.027	0.028	17.475	0.543	0.543	0.000	0.000	0.000	0.000
9	A	14	CYS	0	-0.047	-0.003	13.636	-0.474	-0.474	0.000	0.000	0.000	0.000
10	A	15	ILE	0	-0.007	-0.004	16.329	0.984	0.984	0.000	0.000	0.000	0.000
11	A	16	ILE	0	0.025	0.017	16.162	-0.713	-0.713	0.000	0.000	0.000	0.000
12	A	17	GLY	0	0.037	0.015	19.139	0.830	0.830	0.000	0.000	0.000	0.000
13	A	18	SER	0	0.004	-0.018	21.988	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	19	GLY	0	0.024	0.034	24.447	0.456	0.456	0.000	0.000	0.000	0.000
15	A	20	PRO	0	0.034	-0.009	27.485	-0.237	-0.237	0.000	0.000	0.000	0.000
16	A	21	ALA	0	-0.009	0.019	27.759	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.044	0.030	23.167	-0.106	-0.106	0.000	0.000	0.000	0.000
18	A	23	HIS	0	0.023	-0.006	24.006	-0.268	-0.268	0.000	0.000	0.000	0.000
19	A	24	THR	0	-0.044	-0.031	26.464	0.159	0.159	0.000	0.000	0.000	0.000
20	A	25	ALA	0	0.010	0.011	24.552	0.100	0.100	0.000	0.000	0.000	0.000
21	A	26	ALA	0	0.007	-0.003	23.051	-0.164	-0.164	0.000	0.000	0.000	0.000
22	A	27	ILE	0	-0.051	-0.023	24.177	0.035	0.035	0.000	0.000	0.000	0.000
23	A	28	TYR	0	-0.016	-0.017	27.529	0.328	0.328	0.000	0.000	0.000	0.000
24	A	29	ALA	0	0.074	0.032	22.777	0.057	0.057	0.000	0.000	0.000	0.000
25	A	30	ALA	0	-0.065	-0.039	23.481	-0.241	-0.241	0.000	0.000	0.000	0.000
26	A	31	ARG	1	0.876	0.940	24.374	10.242	10.242	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.015	0.036	26.176	0.333	0.333	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.980	-0.989	24.588	-11.930	-11.930	0.000	0.000	0.000	0.000
29	A	34	LEU	0	-0.017	-0.008	21.192	-0.699	-0.699	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.916	0.954	18.249	14.358	14.358	0.000	0.000	0.000	0.000
31	A	36	PRO	0	0.019	0.049	17.647	-1.169	-1.169	0.000	0.000	0.000	0.000
32	A	37	VAL	0	-0.018	-0.012	13.026	-0.149	-0.149	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.019	-0.006	16.276	0.107	0.107	0.000	0.000	0.000	0.000
34	A	39	PHE	0	0.035	0.006	10.927	-0.101	-0.101	0.000	0.000	0.000	0.000
35	A	40	GLU	-1	-0.766	-0.833	17.091	-13.732	-13.732	0.000	0.000	0.000	0.000
36	A	41	GLY	0	0.010	0.005	18.788	0.883	0.883	0.000	0.000	0.000	0.000
37	A	42	TRP	0	-0.006	-0.006	18.961	0.370	0.370	0.000	0.000	0.000	0.000
38	A	43	MET	0	-0.054	-0.040	20.472	0.065	0.065	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.046	0.038	20.834	0.034	0.034	0.000	0.000	0.000	0.000
40	A	45	ASN	0	-0.059	-0.043	22.583	0.348	0.348	0.000	0.000	0.000	0.000
41	A	46	ASP	-1	-0.883	-0.930	25.186	-11.159	-11.159	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.090	-0.033	26.498	0.590	0.590	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.004	0.005	25.802	-0.523	-0.523	0.000	0.000	0.000	0.000
44	A	49	ALA	0	0.023	0.013	23.377	0.043	0.043	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.078	0.020	25.232	0.434	0.434	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.000	0.000	27.354	0.324	0.324	0.000	0.000	0.000	0.000
47	A	52	GLN	0	0.041	-0.001	28.549	0.086	0.086	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.006	0.013	32.050	0.292	0.292	0.000	0.000	0.000	0.000
49	A	54	THR	0	-0.017	-0.013	29.667	0.298	0.298	0.000	0.000	0.000	0.000
50	A	55	THR	0	-0.057	-0.038	32.918	0.201	0.201	0.000	0.000	0.000	0.000
51	A	56	THR	0	-0.029	-0.012	35.356	0.325	0.325	0.000	0.000	0.000	0.000
52	A	57	THR	0	0.031	0.002	38.159	-0.117	-0.117	0.000	0.000	0.000	0.000
53	A	58	ASP	0	-0.091	-0.091	40.803	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	59	VAL	0	-0.039	-0.008	37.963	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	60	GLU	-1	-0.796	-0.878	41.456	-6.919	-6.919	0.000	0.000	0.000	0.000
56	A	61	ASN	0	-0.074	-0.033	41.795	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	62	PHE	0	0.019	0.013	35.631	-0.100	-0.100	0.000	0.000	0.000	0.000
58	A	63	PRO	0	-0.007	-0.012	39.833	0.148	0.148	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.022	-0.003	40.952	-0.180	-0.180	0.000	0.000	0.000	0.000
60	A	65	PHE	0	-0.001	0.007	38.156	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	66	PRO	0	-0.037	-0.026	43.932	0.058	0.058	0.000	0.000	0.000	0.000
62	A	67	THR	0	-0.080	-0.041	46.380	0.187	0.187	0.000	0.000	0.000	0.000
63	A	68	GLY	0	0.106	0.077	44.176	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	69	ILE	0	-0.064	-0.026	37.971	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	70	MET	0	0.019	0.017	38.819	0.057	0.057	0.000	0.000	0.000	0.000
66	A	71	GLY	0	0.015	0.005	36.394	-0.151	-0.151	0.000	0.000	0.000	0.000
67	A	72	ILE	0	0.006	0.000	32.498	-0.248	-0.248	0.000	0.000	0.000	0.000
68	A	73	ASP	-1	-0.819	-0.907	33.211	-8.747	-8.747	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.035	-0.013	34.652	-0.133	-0.133	0.000	0.000	0.000	0.000
70	A	75	MET	0	-0.045	-0.005	29.145	-0.117	-0.117	0.000	0.000	0.000	0.000
71	A	76	ASP	-1	-0.861	-0.924	29.652	-10.710	-10.710	0.000	0.000	0.000	0.000
72	A	77	ASN	0	-0.053	-0.027	30.237	-0.290	-0.290	0.000	0.000	0.000	0.000
73	A	78	CYS	0	-0.040	-0.024	29.397	-0.158	-0.158	0.000	0.000	0.000	0.000
74	A	79	ARG	1	0.868	0.906	21.559	13.357	13.357	0.000	0.000	0.000	0.000
75	A	80	ALA	0	0.027	0.003	26.312	-0.415	-0.415	0.000	0.000	0.000	0.000
76	A	81	GLN	0	-0.036	-0.023	28.331	-0.054	-0.054	0.000	0.000	0.000	0.000
77	A	82	SER	0	0.012	-0.012	24.465	-0.124	-0.124	0.000	0.000	0.000	0.000
78	A	83	VAL	0	0.006	0.010	22.828	-0.332	-0.332	0.000	0.000	0.000	0.000
79	A	84	ARG	1	0.901	0.965	24.832	9.625	9.625	0.000	0.000	0.000	0.000
80	A	85	PHE	0	-0.026	-0.031	26.870	0.397	0.397	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.026	0.025	23.029	-0.147	-0.147	0.000	0.000	0.000	0.000
82	A	87	THR	0	-0.035	-0.021	20.404	-0.679	-0.679	0.000	0.000	0.000	0.000
83	A	88	ASN	0	-0.036	-0.013	13.846	0.640	0.640	0.000	0.000	0.000	0.000
84	A	89	ILE	0	-0.018	-0.011	17.337	-0.392	-0.392	0.000	0.000	0.000	0.000
85	A	90	LEU	0	0.023	0.020	11.996	-0.179	-0.179	0.000	0.000	0.000	0.000
86	A	91	SER	0	-0.022	-0.039	15.900	0.418	0.418	0.000	0.000	0.000	0.000
87	A	92	GLU	-1	-0.789	-0.864	11.948	-25.994	-25.994	0.000	0.000	0.000	0.000
88	A	93	THR	0	0.001	-0.006	16.070	0.650	0.650	0.000	0.000	0.000	0.000
89	A	94	VAL	0	-0.033	-0.003	13.935	-0.993	-0.993	0.000	0.000	0.000	0.000
90	A	95	THR	0	-0.022	-0.019	13.166	1.054	1.054	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.858	-0.912	11.826	-25.082	-25.082	0.000	0.000	0.000	0.000
92	A	97	VAL	0	-0.011	-0.013	12.862	-1.058	-1.058	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.813	-0.870	11.975	-22.513	-22.513	0.000	0.000	0.000	0.000
94	A	99	PHE	0	0.003	-0.022	13.840	-0.305	-0.305	0.000	0.000	0.000	0.000
95	A	100	SER	0	-0.066	-0.037	15.253	1.002	1.002	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.012	-0.004	13.285	0.571	0.571	0.000	0.000	0.000	0.000
97	A	102	ARG	1	0.894	0.950	14.751	15.399	15.399	0.000	0.000	0.000	0.000
98	A	103	PRO	0	-0.014	-0.025	11.756	-0.243	-0.243	0.000	0.000	0.000	0.000
99	A	104	PHE	0	0.007	0.031	11.967	-1.403	-1.403	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.770	0.878	7.171	28.282	28.282	0.000	0.000	0.000	0.000
101	A	106	VAL	0	-0.012	-0.008	9.882	2.431	2.431	0.000	0.000	0.000	0.000
102	A	107	THR	0	0.008	-0.002	7.341	-3.323	-3.323	0.000	0.000	0.000	0.000
103	A	108	SER	0	-0.001	-0.019	10.034	1.981	1.981	0.000	0.000	0.000	0.000
104	A	109	ASP	-1	-0.889	-0.950	9.961	-23.938	-23.938	0.000	0.000	0.000	0.000
105	A	110	SER	0	-0.111	-0.048	8.951	-0.736	-0.736	0.000	0.000	0.000	0.000
106	A	111	THR	0	-0.025	-0.019	7.204	-5.275	-5.275	0.000	0.000	0.000	0.000
108	A	113	VAL	0	-0.003	-0.007	6.550	-1.785	-1.785	0.000	0.000	0.000	0.000
109	A	114	LEU	0	-0.055	-0.029	6.321	-1.099	-1.099	0.000	0.000	0.000	0.000
110	A	115	ALA	0	0.001	-0.016	9.681	0.566	0.566	0.000	0.000	0.000	0.000
111	A	116	ASP	-1	-0.857	-0.918	13.499	-18.626	-18.626	0.000	0.000	0.000	0.000
112	A	117	THR	0	-0.002	-0.010	16.697	1.008	1.008	0.000	0.000	0.000	0.000
113	A	118	VAL	0	-0.032	-0.016	15.676	-1.062	-1.062	0.000	0.000	0.000	0.000
114	A	119	VAL	0	0.014	0.013	18.470	0.895	0.895	0.000	0.000	0.000	0.000
115	A	120	VAL	0	0.013	-0.002	20.343	-0.475	-0.475	0.000	0.000	0.000	0.000
116	A	121	ALA	0	0.011	-0.005	22.163	0.781	0.781	0.000	0.000	0.000	0.000
117	A	122	THR	0	-0.031	-0.031	21.456	0.275	0.275	0.000	0.000	0.000	0.000
118	A	123	GLY	0	-0.029	0.007	24.289	0.218	0.218	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.017	-0.003	28.129	-0.116	-0.116	0.000	0.000	0.000	0.000
120	A	125	VAL	0	0.034	0.028	29.480	0.012	0.012	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.010	-0.008	32.220	0.159	0.159	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.820	0.918	34.977	8.813	8.813	0.000	0.000	0.000	0.000
123	A	128	ARG	1	0.820	0.880	36.952	8.442	8.442	0.000	0.000	0.000	0.000
124	A	129	LEU	0	-0.055	-0.026	38.542	-0.126	-0.126	0.000	0.000	0.000	0.000
125	A	130	TYR	0	0.062	0.025	34.842	0.038	0.038	0.000	0.000	0.000	0.000
126	A	131	PHE	0	0.032	0.032	40.920	0.019	0.019	0.000	0.000	0.000	0.000
127	A	132	SER	0	0.062	0.024	44.557	-0.138	-0.138	0.000	0.000	0.000	0.000
128	A	133	GLY	0	0.050	0.022	45.981	0.127	0.127	0.000	0.000	0.000	0.000
129	A	134	SER	0	-0.047	-0.038	42.657	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.804	-0.879	39.793	-8.245	-8.245	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.025	-0.017	42.312	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	137	TYR	0	0.017	-0.004	45.562	0.109	0.109	0.000	0.000	0.000	0.000
133	A	138	TRP	0	0.059	0.045	39.242	0.088	0.088	0.000	0.000	0.000	0.000
134	A	139	ASN	0	-0.027	-0.017	40.676	0.013	0.013	0.000	0.000	0.000	0.000
135	A	140	ARG	1	0.809	0.907	44.813	6.689	6.689	0.000	0.000	0.000	0.000
136	A	141	GLY	0	0.063	0.021	47.993	0.170	0.170	0.000	0.000	0.000	0.000
137	A	142	ILE	0	-0.039	-0.007	44.050	0.036	0.036	0.000	0.000	0.000	0.000
138	A	143	SER	0	0.016	-0.015	42.968	-0.168	-0.168	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.016	-0.001	39.547	0.060	0.060	0.000	0.000	0.000	0.000
140	A	145	CYS	0	-0.020	0.016	41.025	-0.079	-0.079	0.000	0.000	0.000	0.000
141	A	146	ALA	0	0.024	0.015	43.111	0.125	0.125	0.000	0.000	0.000	0.000
142	A	147	VAL	0	-0.046	-0.045	44.995	0.149	0.149	0.000	0.000	0.000	0.000
143	A	149	ASP	-1	-0.766	-0.864	44.852	-7.162	-7.162	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.005	-0.007	47.562	0.159	0.159	0.000	0.000	0.000	0.000
145	A	151	ALA	0	0.003	-0.001	50.616	0.151	0.151	0.000	0.000	0.000	0.000
146	A	152	ALA	0	0.011	0.015	50.630	0.153	0.153	0.000	0.000	0.000	0.000
147	A	153	PRO	0	0.005	-0.018	52.746	0.065	0.065	0.000	0.000	0.000	0.000
148	A	154	ILE	0	-0.002	0.007	50.875	0.109	0.109	0.000	0.000	0.000	0.000
149	A	155	PHE	0	0.026	0.011	49.086	0.061	0.061	0.000	0.000	0.000	0.000
150	A	156	ARG	1	0.864	0.935	55.051	5.764	5.764	0.000	0.000	0.000	0.000
151	A	157	ASN	0	0.000	-0.022	58.056	0.058	0.058	0.000	0.000	0.000	0.000
152	A	158	LYS	1	0.920	0.993	57.424	5.525	5.525	0.000	0.000	0.000	0.000
153	A	159	PRO	0	0.030	0.023	58.161	-0.040	-0.040	0.000	0.000	0.000	0.000
154	A	160	ILE	0	-0.022	-0.015	52.269	-0.088	-0.088	0.000	0.000	0.000	0.000
155	A	161	ALA	0	0.020	0.012	51.530	0.083	0.083	0.000	0.000	0.000	0.000
156	A	162	VAL	0	-0.003	-0.003	47.638	-0.119	-0.119	0.000	0.000	0.000	0.000
157	A	163	ILE	0	0.017	0.028	45.764	0.082	0.082	0.000	0.000	0.000	0.000
158	A	164	GLY	0	0.005	-0.012	45.696	-0.207	-0.207	0.000	0.000	0.000	0.000
159	A	165	GLY	0	0.060	0.014	45.875	0.173	0.173	0.000	0.000	0.000	0.000
160	A	166	GLY	0	-0.021	-0.012	44.645	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	167	ASP	-1	-0.744	-0.881	45.524	-6.787	-6.787	0.000	0.000	0.000	0.000
162	A	168	SER	0	0.029	0.014	43.194	0.041	0.041	0.000	0.000	0.000	0.000
163	A	169	ALA	0	0.023	0.020	45.422	0.072	0.072	0.000	0.000	0.000	0.000
164	A	170	MET	0	-0.022	0.007	47.544	0.186	0.186	0.000	0.000	0.000	0.000
165	A	171	GLU	-1	-0.948	-0.973	45.997	-6.748	-6.748	0.000	0.000	0.000	0.000
166	A	172	GLU	-1	-0.871	-0.947	44.225	-7.201	-7.201	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.033	0.016	48.995	0.090	0.090	0.000	0.000	0.000	0.000
168	A	174	ASN	0	-0.004	-0.025	52.071	0.221	0.221	0.000	0.000	0.000	0.000
169	A	175	PHE	0	-0.029	0.008	50.112	0.141	0.141	0.000	0.000	0.000	0.000
170	A	176	LEU	0	0.055	0.026	49.805	0.088	0.088	0.000	0.000	0.000	0.000
171	A	177	THR	0	-0.041	-0.010	53.635	0.127	0.127	0.000	0.000	0.000	0.000
172	A	178	LYS	1	0.892	0.961	53.627	6.104	6.104	0.000	0.000	0.000	0.000
173	A	179	TYR	0	-0.035	-0.008	52.726	0.095	0.095	0.000	0.000	0.000	0.000
174	A	180	GLY	0	0.086	0.057	56.698	0.067	0.067	0.000	0.000	0.000	0.000
175	A	181	SER	0	-0.079	-0.049	57.931	0.052	0.052	0.000	0.000	0.000	0.000
176	A	182	GLN	0	-0.001	-0.011	59.672	0.003	0.003	0.000	0.000	0.000	0.000
177	A	183	VAL	0	-0.001	0.002	53.897	-0.090	-0.090	0.000	0.000	0.000	0.000
178	A	184	TYR	0	0.034	0.018	54.947	0.056	0.056	0.000	0.000	0.000	0.000
179	A	185	ILE	0	-0.021	-0.007	50.975	-0.141	-0.141	0.000	0.000	0.000	0.000
180	A	186	ILE	0	0.015	0.013	50.690	0.085	0.085	0.000	0.000	0.000	0.000
181	A	187	HIS	0	-0.022	-0.036	47.111	-0.274	-0.274	0.000	0.000	0.000	0.000
182	A	188	ARG	1	0.953	1.000	43.142	7.352	7.352	0.000	0.000	0.000	0.000
183	A	189	ARG	1	0.898	0.953	44.931	6.911	6.911	0.000	0.000	0.000	0.000
184	A	190	ASN	0	0.037	0.029	51.478	-0.065	-0.065	0.000	0.000	0.000	0.000
185	A	191	THR	0	0.011	0.013	50.936	0.058	0.058	0.000	0.000	0.000	0.000
186	A	192	PHE	0	0.013	0.011	49.685	-0.168	-0.168	0.000	0.000	0.000	0.000
187	A	193	ARG	1	0.956	0.969	41.753	7.583	7.583	0.000	0.000	0.000	0.000
188	A	194	ALA	0	-0.021	0.008	46.789	-0.081	-0.081	0.000	0.000	0.000	0.000
189	A	195	SER	0	0.033	0.009	48.357	0.166	0.166	0.000	0.000	0.000	0.000
190	A	196	LYS	1	0.996	0.976	50.068	5.834	5.834	0.000	0.000	0.000	0.000
191	A	197	ILE	0	0.022	0.018	53.140	0.090	0.090	0.000	0.000	0.000	0.000
192	A	198	MET	0	0.004	0.010	49.156	0.146	0.146	0.000	0.000	0.000	0.000
193	A	199	GLN	0	-0.045	-0.035	51.333	0.145	0.145	0.000	0.000	0.000	0.000
194	A	200	ALA	0	0.003	0.005	54.193	0.075	0.075	0.000	0.000	0.000	0.000
195	A	201	ARG	1	0.944	0.976	51.774	6.160	6.160	0.000	0.000	0.000	0.000
196	A	202	ALA	0	-0.013	-0.004	53.902	0.055	0.055	0.000	0.000	0.000	0.000
197	A	203	LEU	0	-0.014	-0.019	56.057	0.058	0.058	0.000	0.000	0.000	0.000
198	A	204	SER	0	-0.065	-0.018	58.908	0.105	0.105	0.000	0.000	0.000	0.000
199	A	205	ASN	0	-0.011	-0.018	57.559	0.164	0.164	0.000	0.000	0.000	0.000
200	A	206	PRO	0	0.024	-0.003	60.613	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	207	LYS	1	0.785	0.888	60.361	5.387	5.387	0.000	0.000	0.000	0.000
202	A	208	ILE	0	-0.008	0.005	55.042	-0.108	-0.108	0.000	0.000	0.000	0.000
203	A	209	GLN	0	0.023	0.022	58.103	0.110	0.110	0.000	0.000	0.000	0.000
204	A	210	VAL	0	-0.034	-0.022	54.525	-0.110	-0.110	0.000	0.000	0.000	0.000
205	A	211	VAL	0	-0.026	-0.013	54.922	0.109	0.109	0.000	0.000	0.000	0.000
206	A	212	TRP	0	0.041	0.006	53.418	-0.176	-0.176	0.000	0.000	0.000	0.000
207	A	213	ASP	-1	-0.862	-0.925	53.059	-5.870	-5.870	0.000	0.000	0.000	0.000
208	A	214	SER	0	-0.012	-0.029	52.514	0.083	0.083	0.000	0.000	0.000	0.000
209	A	215	GLU	-1	-0.936	-0.976	46.969	-7.024	-7.024	0.000	0.000	0.000	0.000
210	A	216	VAL	0	-0.019	-0.004	48.306	0.141	0.141	0.000	0.000	0.000	0.000
211	A	217	VAL	0	-0.023	-0.016	47.951	-0.154	-0.154	0.000	0.000	0.000	0.000
212	A	218	GLU	-1	-0.869	-0.929	48.960	-6.155	-6.155	0.000	0.000	0.000	0.000
213	A	219	ALA	0	-0.005	0.012	48.492	0.073	0.073	0.000	0.000	0.000	0.000
214	A	220	TYR	0	0.030	0.024	50.469	-0.079	-0.079	0.000	0.000	0.000	0.000
215	A	221	GLY	0	0.074	0.026	53.039	0.012	0.012	0.000	0.000	0.000	0.000
216	A	222	GLY	0	-0.004	0.003	54.101	0.100	0.100	0.000	0.000	0.000	0.000
217	A	223	ALA	0	-0.038	0.000	56.680	-0.075	-0.075	0.000	0.000	0.000	0.000
218	A	224	GLY	0	0.034	-0.001	58.126	0.035	0.035	0.000	0.000	0.000	0.000
219	A	225	GLY	0	0.008	0.010	53.889	-0.040	-0.040	0.000	0.000	0.000	0.000
220	A	226	GLY	0	0.004	0.009	52.949	-0.107	-0.107	0.000	0.000	0.000	0.000
221	A	227	PRO	0	-0.016	-0.027	51.682	-0.109	-0.109	0.000	0.000	0.000	0.000
222	A	228	LEU	0	-0.033	0.000	49.917	0.070	0.070	0.000	0.000	0.000	0.000
223	A	229	ALA	0	-0.039	-0.023	52.605	0.085	0.085	0.000	0.000	0.000	0.000
224	A	230	GLY	0	0.010	-0.012	54.621	0.134	0.134	0.000	0.000	0.000	0.000
225	A	231	VAL	0	-0.031	-0.006	50.981	-0.148	-0.148	0.000	0.000	0.000	0.000
226	A	232	LYS	1	0.874	0.936	52.953	5.974	5.974	0.000	0.000	0.000	0.000
227	A	233	VAL	0	0.009	-0.006	52.609	-0.174	-0.174	0.000	0.000	0.000	0.000
228	A	234	LYS	1	0.958	0.988	51.343	6.369	6.369	0.000	0.000	0.000	0.000
229	A	235	ASN	0	0.068	0.042	53.677	-0.075	-0.075	0.000	0.000	0.000	0.000
230	A	236	LEU	0	-0.070	-0.061	49.538	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	237	VAL	0	-0.039	-0.004	54.240	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	238	THR	0	-0.024	-0.042	57.455	0.006	0.006	0.000	0.000	0.000	0.000
233	A	239	GLY	0	-0.034	-0.005	56.282	0.040	0.040	0.000	0.000	0.000	0.000
234	A	240	GLU	-1	-0.897	-0.926	57.104	-5.265	-5.265	0.000	0.000	0.000	0.000
235	A	241	VAL	0	-0.031	-0.033	55.215	-0.125	-0.125	0.000	0.000	0.000	0.000
236	A	242	SER	0	-0.029	-0.005	57.372	0.114	0.114	0.000	0.000	0.000	0.000
237	A	243	ASP	-1	-0.861	-0.936	57.335	-5.681	-5.681	0.000	0.000	0.000	0.000
238	A	244	LEU	0	-0.030	-0.013	55.648	0.094	0.094	0.000	0.000	0.000	0.000
239	A	245	GLN	0	-0.025	-0.014	56.826	-0.104	-0.104	0.000	0.000	0.000	0.000
240	A	246	VAL	0	-0.042	-0.024	53.016	0.004	0.004	0.000	0.000	0.000	0.000
241	A	247	SER	0	0.016	0.011	54.810	0.009	0.009	0.000	0.000	0.000	0.000
242	A	248	GLY	0	-0.010	-0.014	50.953	-0.093	-0.093	0.000	0.000	0.000	0.000
243	A	249	LEU	0	-0.033	-0.009	46.465	0.102	0.102	0.000	0.000	0.000	0.000
244	A	250	PHE	0	0.022	0.014	45.698	-0.108	-0.108	0.000	0.000	0.000	0.000
245	A	251	PHE	0	0.006	-0.009	41.779	0.073	0.073	0.000	0.000	0.000	0.000
246	A	252	ALA	0	0.065	0.043	42.595	-0.122	-0.122	0.000	0.000	0.000	0.000
247	A	253	ILE	0	-0.087	-0.049	39.733	0.070	0.070	0.000	0.000	0.000	0.000
248	A	254	GLY	0	-0.016	0.000	38.868	-0.146	-0.146	0.000	0.000	0.000	0.000
249	A	255	HIS	0	0.030	0.006	34.481	0.016	0.016	0.000	0.000	0.000	0.000
250	A	256	GLU	-1	-0.799	-0.882	30.427	-9.902	-9.902	0.000	0.000	0.000	0.000
251	A	257	PRO	0	0.008	0.018	28.922	-0.183	-0.183	0.000	0.000	0.000	0.000
252	A	258	ALA	0	0.022	0.011	24.733	-0.171	-0.171	0.000	0.000	0.000	0.000
253	A	259	THR	0	0.000	-0.024	23.870	-0.646	-0.646	0.000	0.000	0.000	0.000
254	A	260	LYS	1	0.884	0.925	23.183	10.777	10.777	0.000	0.000	0.000	0.000
255	A	261	PHE	0	0.027	0.013	17.356	0.004	0.004	0.000	0.000	0.000	0.000
256	A	262	LEU	0	0.010	0.016	18.318	-0.818	-0.818	0.000	0.000	0.000	0.000
257	A	263	ASN	0	-0.032	-0.017	18.244	0.462	0.462	0.000	0.000	0.000	0.000
258	A	264	GLY	0	0.007	0.004	20.840	0.010	0.010	0.000	0.000	0.000	0.000
259	A	265	GLN	0	-0.047	-0.028	16.184	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	266	LEU	0	-0.018	-0.009	21.360	-0.071	-0.071	0.000	0.000	0.000	0.000
261	A	267	GLU	-1	-0.928	-0.958	24.027	-10.061	-10.061	0.000	0.000	0.000	0.000
262	A	268	LEU	0	-0.037	-0.013	25.774	-0.063	-0.063	0.000	0.000	0.000	0.000
263	A	269	HIS	0	0.010	0.008	29.490	0.453	0.453	0.000	0.000	0.000	0.000
264	A	270	ALA	0	-0.005	-0.013	32.396	-0.168	-0.168	0.000	0.000	0.000	0.000
265	A	271	ASP	-1	-0.874	-0.927	34.502	-9.022	-9.022	0.000	0.000	0.000	0.000
266	A	272	GLY	0	0.029	0.014	30.136	-0.075	-0.075	0.000	0.000	0.000	0.000
267	A	273	TYR	0	-0.064	-0.030	28.914	-0.354	-0.354	0.000	0.000	0.000	0.000
268	A	274	VAL	0	0.018	0.002	25.488	0.088	0.088	0.000	0.000	0.000	0.000
269	A	275	ALA	0	-0.027	-0.014	28.504	0.351	0.351	0.000	0.000	0.000	0.000
270	A	276	THR	0	-0.017	-0.013	28.658	-0.227	-0.227	0.000	0.000	0.000	0.000
271	A	277	LYS	1	0.967	0.990	30.788	9.662	9.662	0.000	0.000	0.000	0.000
272	A	278	PRO	0	-0.023	-0.020	33.040	0.030	0.030	0.000	0.000	0.000	0.000
273	A	279	GLY	0	-0.037	-0.024	36.129	0.108	0.108	0.000	0.000	0.000	0.000
274	A	280	SER	0	-0.075	-0.032	31.736	0.005	0.005	0.000	0.000	0.000	0.000
275	A	281	THR	0	-0.034	-0.038	27.762	-0.085	-0.085	0.000	0.000	0.000	0.000
276	A	282	HIS	0	-0.013	-0.003	27.177	-0.424	-0.424	0.000	0.000	0.000	0.000
277	A	283	THR	0	-0.012	-0.017	24.449	0.332	0.332	0.000	0.000	0.000	0.000
278	A	284	SER	0	0.040	0.017	25.717	0.105	0.105	0.000	0.000	0.000	0.000
279	A	285	VAL	0	-0.057	-0.018	20.647	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	286	GLU	-1	-0.870	-0.940	23.760	-11.807	-11.807	0.000	0.000	0.000	0.000
281	A	287	GLY	0	0.065	0.029	21.542	-0.709	-0.709	0.000	0.000	0.000	0.000
282	A	288	VAL	0	-0.040	-0.013	19.126	-0.746	-0.746	0.000	0.000	0.000	0.000
283	A	289	PHE	0	0.026	0.025	21.761	0.716	0.716	0.000	0.000	0.000	0.000
284	A	290	ALA	0	-0.009	-0.008	23.285	-0.525	-0.525	0.000	0.000	0.000	0.000
285	A	291	ALA	0	0.028	0.006	25.811	0.487	0.487	0.000	0.000	0.000	0.000
286	A	292	GLY	0	0.018	-0.005	27.858	-0.190	-0.190	0.000	0.000	0.000	0.000
287	A	293	ASP	-1	-0.866	-0.941	30.648	-9.631	-9.631	0.000	0.000	0.000	0.000
288	A	294	VAL	0	-0.060	-0.009	25.364	0.195	0.195	0.000	0.000	0.000	0.000
289	A	295	GLN	0	-0.006	-0.003	28.788	0.025	0.025	0.000	0.000	0.000	0.000
290	A	296	ASP	-1	-0.796	-0.885	30.912	-8.394	-8.394	0.000	0.000	0.000	0.000
291	A	297	LYS	1	0.877	0.919	34.293	8.651	8.651	0.000	0.000	0.000	0.000
292	A	298	LYS	1	0.844	0.930	36.845	7.812	7.812	0.000	0.000	0.000	0.000
293	A	299	TYR	0	-0.010	-0.014	38.378	0.275	0.275	0.000	0.000	0.000	0.000
294	A	300	ARG	1	0.873	0.946	35.672	8.404	8.404	0.000	0.000	0.000	0.000
295	A	301	GLN	0	-0.006	-0.001	36.922	0.181	0.181	0.000	0.000	0.000	0.000
296	A	302	ALA	0	0.057	0.031	34.440	-0.204	-0.204	0.000	0.000	0.000	0.000
297	A	303	ILE	0	0.036	0.016	34.550	-0.217	-0.217	0.000	0.000	0.000	0.000
298	A	304	THR	0	0.004	-0.004	36.165	-0.050	-0.050	0.000	0.000	0.000	0.000
299	A	305	ALA	0	0.014	0.001	31.223	-0.204	-0.204	0.000	0.000	0.000	0.000
300	A	306	ALA	0	0.012	0.008	31.220	-0.301	-0.301	0.000	0.000	0.000	0.000
301	A	307	GLY	0	0.009	0.003	31.938	-0.178	-0.178	0.000	0.000	0.000	0.000
302	A	308	SER	0	0.019	0.006	30.991	-0.210	-0.210	0.000	0.000	0.000	0.000
303	A	309	GLY	0	0.050	0.012	27.968	-0.286	-0.286	0.000	0.000	0.000	0.000
304	A	310	CYS	0	-0.078	-0.023	28.082	-0.245	-0.245	0.000	0.000	0.000	0.000
305	A	311	MET	0	-0.002	-0.013	29.884	-0.104	-0.104	0.000	0.000	0.000	0.000
306	A	312	ALA	0	0.037	0.031	25.398	-0.119	-0.119	0.000	0.000	0.000	0.000
307	A	313	ALA	0	-0.058	-0.019	25.269	-0.397	-0.397	0.000	0.000	0.000	0.000
308	A	314	LEU	0	0.002	-0.002	26.350	-0.132	-0.132	0.000	0.000	0.000	0.000
309	A	315	ASP	-1	-0.750	-0.860	27.733	-10.474	-10.474	0.000	0.000	0.000	0.000
310	A	316	ALA	0	-0.021	-0.009	22.673	-0.110	-0.110	0.000	0.000	0.000	0.000
311	A	317	GLU	-1	-0.963	-0.995	24.368	-11.462	-11.462	0.000	0.000	0.000	0.000
312	A	318	HIS	0	-0.065	-0.032	26.098	0.062	0.062	0.000	0.000	0.000	0.000
313	A	319	TYR	0	0.030	0.005	21.320	-0.339	-0.339	0.000	0.000	0.000	0.000
314	A	320	LEU	0	-0.060	-0.042	20.093	-0.286	-0.286	0.000	0.000	0.000	0.000
315	A	321	GLN	0	-0.079	-0.029	24.044	0.184	0.184	0.000	0.000	0.000	0.000
316	A	322	GLU	-1	-0.948	-0.964	27.001	-9.902	-9.902	0.000	0.000	0.000	0.000
317	A	323	VAL	-1	-1.025	-0.990	21.624	-13.583	-13.583	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ALA)