FMO DATABASE

FMODB ID: 64L3Z

Calculation Name: 1FL2-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin-adenine dinucleotide

Ligand 3-letter code: FAD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FL2

Chain ID: A

ChEMBL ID:

UniProt ID: P35340

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	309
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4084712.286375
FMO2-HF: Nuclear repulsion	3969670.183953
FMO2-HF: Total energy	-115042.102422
FMO2-MP2: Total energy	-115379.137024

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:212:ALA)

Summations of interaction energy for fragment #1(A:212: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.
-49.044	-41.846	6.462	-6.25	-7.406	-0.053

Interaction energy analysis for fragmet #1(A:212:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.912

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	214	ASP	-1	-0.804	-0.886	3.183	-45.443	-43.446	0.086	-1.025	-1.058	-0.004
26	A	237	ARG	1	0.919	0.948	3.441	59.758	60.833	0.012	-0.540	-0.545	-0.001
91	A	302	LEU	0	-0.084	-0.047	2.429	-3.794	-3.446	1.518	-0.503	-1.362	-0.005
103	A	314	LYS	1	0.891	0.928	2.452	37.950	38.740	0.939	-0.688	-1.041	-0.002
104	A	315	ALA	0	-0.034	-0.011	2.305	-23.342	-20.545	3.907	-3.677	-3.027	-0.040
105	A	316	ARG	1	0.902	0.952	3.285	40.535	40.705	0.001	0.184	-0.354	-0.001
106	A	317	SER	0	-0.024	-0.016	5.119	5.473	5.494	-0.001	-0.001	-0.019	0.000
4	A	215	VAL	0	0.017	0.012	5.880	2.782	2.782	0.000	0.000	0.000	0.000
5	A	216	LEU	0	-0.031	-0.007	6.258	-1.871	-1.871	0.000	0.000	0.000	0.000
6	A	217	ILE	0	-0.022	0.005	8.291	2.289	2.289	0.000	0.000	0.000	0.000
7	A	218	VAL	0	-0.004	-0.002	11.350	-0.481	-0.481	0.000	0.000	0.000	0.000
8	A	219	GLY	0	0.038	0.007	13.562	1.391	1.391	0.000	0.000	0.000	0.000
9	A	220	SER	0	0.014	0.010	16.737	0.056	0.056	0.000	0.000	0.000	0.000
10	A	221	GLY	0	0.057	0.043	18.038	0.739	0.739	0.000	0.000	0.000	0.000
11	A	222	PRO	0	0.014	-0.008	20.446	-0.607	-0.607	0.000	0.000	0.000	0.000
12	A	223	ALA	0	0.011	0.010	20.550	-0.190	-0.190	0.000	0.000	0.000	0.000
13	A	224	GLY	0	0.059	0.020	17.041	-0.508	-0.508	0.000	0.000	0.000	0.000
14	A	225	ALA	0	0.014	0.002	16.834	-0.900	-0.900	0.000	0.000	0.000	0.000
15	A	226	ALA	0	0.017	0.007	18.824	-0.337	-0.337	0.000	0.000	0.000	0.000
16	A	227	ALA	0	0.003	0.003	15.551	-0.142	-0.142	0.000	0.000	0.000	0.000
17	A	228	ALA	0	0.025	0.016	14.460	-1.072	-1.072	0.000	0.000	0.000	0.000
18	A	229	ILE	0	-0.009	0.008	15.440	-0.582	-0.582	0.000	0.000	0.000	0.000
19	A	230	TYR	0	-0.059	-0.047	18.252	0.194	0.194	0.000	0.000	0.000	0.000
20	A	231	SER	0	-0.006	-0.003	12.504	0.082	0.082	0.000	0.000	0.000	0.000
21	A	232	ALA	0	0.051	0.036	13.875	-0.471	-0.471	0.000	0.000	0.000	0.000
22	A	233	ARG	1	0.871	0.943	14.761	14.784	14.784	0.000	0.000	0.000	0.000
23	A	234	LYS	1	0.848	0.933	15.068	17.835	17.835	0.000	0.000	0.000	0.000
24	A	235	GLY	0	0.009	0.013	14.117	-0.171	-0.171	0.000	0.000	0.000	0.000
25	A	236	ILE	0	-0.029	0.003	9.685	-1.448	-1.448	0.000	0.000	0.000	0.000
27	A	238	THR	0	0.024	0.004	7.210	-3.821	-3.821	0.000	0.000	0.000	0.000
28	A	239	GLY	0	0.015	0.008	8.106	0.033	0.033	0.000	0.000	0.000	0.000
29	A	240	LEU	0	-0.045	-0.025	8.963	1.555	1.555	0.000	0.000	0.000	0.000
30	A	241	MET	0	0.017	0.023	10.526	0.094	0.094	0.000	0.000	0.000	0.000
31	A	242	GLY	0	-0.020	-0.018	12.510	0.741	0.741	0.000	0.000	0.000	0.000
32	A	243	GLU	-1	-0.870	-0.891	16.177	-14.797	-14.797	0.000	0.000	0.000	0.000
33	A	244	ARG	1	0.966	0.969	19.370	12.158	12.158	0.000	0.000	0.000	0.000
34	A	245	PHE	0	0.016	0.013	18.358	0.266	0.266	0.000	0.000	0.000	0.000
35	A	246	GLY	0	0.022	0.009	21.123	0.712	0.712	0.000	0.000	0.000	0.000
36	A	247	GLY	0	-0.014	-0.021	23.267	0.236	0.236	0.000	0.000	0.000	0.000
37	A	248	GLN	0	-0.010	-0.030	24.183	0.462	0.462	0.000	0.000	0.000	0.000
38	A	249	ILE	0	-0.038	-0.003	26.457	0.375	0.375	0.000	0.000	0.000	0.000
39	A	250	LEU	0	-0.084	-0.044	24.799	0.331	0.331	0.000	0.000	0.000	0.000
40	A	251	ASP	-1	-0.945	-0.961	29.207	-9.848	-9.848	0.000	0.000	0.000	0.000
41	A	252	THR	0	0.008	0.010	32.219	0.413	0.413	0.000	0.000	0.000	0.000
42	A	253	VAL	0	0.024	0.004	34.047	-0.139	-0.139	0.000	0.000	0.000	0.000
43	A	254	ASP	-1	-0.805	-0.877	35.819	-8.122	-8.122	0.000	0.000	0.000	0.000
44	A	255	ILE	0	-0.025	-0.010	32.012	-0.135	-0.135	0.000	0.000	0.000	0.000
45	A	256	GLU	-1	-0.832	-0.918	36.318	-7.585	-7.585	0.000	0.000	0.000	0.000
46	A	257	ASN	0	-0.036	-0.009	35.171	-0.090	-0.090	0.000	0.000	0.000	0.000
47	A	258	TYR	0	-0.004	0.002	27.609	-0.159	-0.159	0.000	0.000	0.000	0.000
48	A	259	ILE	0	0.062	0.015	33.557	0.171	0.171	0.000	0.000	0.000	0.000
49	A	260	SER	0	-0.069	-0.038	33.840	-0.295	-0.295	0.000	0.000	0.000	0.000
50	A	261	VAL	0	-0.009	-0.001	33.148	0.100	0.100	0.000	0.000	0.000	0.000
51	A	262	PRO	0	-0.012	-0.005	36.395	0.000	0.000	0.000	0.000	0.000	0.000
52	A	263	LYS	1	0.850	0.916	38.771	7.728	7.728	0.000	0.000	0.000	0.000
53	A	264	THR	0	-0.058	-0.031	33.057	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	265	GLU	0	-0.015	-0.050	34.589	0.228	0.228	0.000	0.000	0.000	0.000
55	A	266	GLY	0	0.058	0.030	31.400	-0.282	-0.282	0.000	0.000	0.000	0.000
56	A	267	GLN	0	0.023	0.003	30.022	-0.200	-0.200	0.000	0.000	0.000	0.000
57	A	268	LYS	1	0.899	0.967	29.947	8.509	8.509	0.000	0.000	0.000	0.000
58	A	269	LEU	0	-0.011	0.001	28.251	-0.191	-0.191	0.000	0.000	0.000	0.000
59	A	270	ALA	0	0.028	0.010	25.921	-0.420	-0.420	0.000	0.000	0.000	0.000
60	A	271	GLY	0	0.019	0.010	25.315	-0.519	-0.519	0.000	0.000	0.000	0.000
61	A	272	ALA	0	-0.009	-0.005	26.350	-0.323	-0.323	0.000	0.000	0.000	0.000
62	A	273	LEU	0	-0.015	-0.020	23.074	-0.355	-0.355	0.000	0.000	0.000	0.000
63	A	274	LYS	1	0.778	0.876	19.298	15.355	15.355	0.000	0.000	0.000	0.000
64	A	275	VAL	0	0.042	0.017	21.752	-0.537	-0.537	0.000	0.000	0.000	0.000
65	A	276	HIS	0	0.006	-0.008	22.929	-0.557	-0.557	0.000	0.000	0.000	0.000
66	A	277	VAL	0	-0.024	-0.028	16.994	-0.471	-0.471	0.000	0.000	0.000	0.000
67	A	278	ASP	-1	-0.793	-0.880	18.397	-17.012	-17.012	0.000	0.000	0.000	0.000
68	A	279	GLU	-1	-0.988	-0.971	19.679	-13.216	-13.216	0.000	0.000	0.000	0.000
69	A	280	TYR	0	-0.058	-0.035	17.240	0.269	0.269	0.000	0.000	0.000	0.000
70	A	281	ASP	-1	-0.921	-0.951	12.026	-26.321	-26.321	0.000	0.000	0.000	0.000
71	A	282	VAL	0	-0.035	-0.027	12.455	-1.925	-1.925	0.000	0.000	0.000	0.000
72	A	283	ASP	-1	-0.808	-0.883	8.147	-33.326	-33.326	0.000	0.000	0.000	0.000
73	A	284	VAL	0	-0.032	-0.020	11.159	-0.560	-0.560	0.000	0.000	0.000	0.000
74	A	285	ILE	0	-0.033	-0.002	9.110	0.769	0.769	0.000	0.000	0.000	0.000
75	A	286	ASP	-1	-0.774	-0.907	13.548	-15.648	-15.648	0.000	0.000	0.000	0.000
76	A	287	SER	0	-0.067	-0.027	17.003	0.176	0.176	0.000	0.000	0.000	0.000
77	A	288	GLN	0	-0.003	0.002	13.732	-0.159	-0.159	0.000	0.000	0.000	0.000
78	A	289	SER	0	-0.001	-0.025	15.801	-0.345	-0.345	0.000	0.000	0.000	0.000
79	A	290	ALA	0	-0.035	-0.016	13.899	-0.758	-0.758	0.000	0.000	0.000	0.000
80	A	291	SER	0	-0.052	-0.036	15.076	0.859	0.859	0.000	0.000	0.000	0.000
81	A	292	LYS	1	0.911	0.943	14.865	19.780	19.780	0.000	0.000	0.000	0.000
82	A	293	LEU	0	-0.014	0.011	11.142	-1.675	-1.675	0.000	0.000	0.000	0.000
83	A	294	ILE	0	-0.072	-0.036	11.066	1.493	1.493	0.000	0.000	0.000	0.000
84	A	295	PRO	0	0.026	0.004	10.558	-2.320	-2.320	0.000	0.000	0.000	0.000
85	A	296	ALA	0	-0.007	-0.002	9.049	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	297	ALA	0	-0.028	-0.016	10.595	1.488	1.488	0.000	0.000	0.000	0.000
87	A	298	VAL	0	-0.016	-0.004	11.863	1.340	1.340	0.000	0.000	0.000	0.000
88	A	299	GLU	-1	-0.869	-0.939	11.999	-17.770	-17.770	0.000	0.000	0.000	0.000
89	A	300	GLY	0	0.073	0.033	10.687	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	301	GLY	0	-0.026	-0.001	8.548	-2.644	-2.644	0.000	0.000	0.000	0.000
92	A	303	HIS	0	0.052	0.044	5.782	3.141	3.141	0.000	0.000	0.000	0.000
93	A	304	GLN	0	-0.002	-0.017	5.731	-7.531	-7.531	0.000	0.000	0.000	0.000
94	A	305	ILE	0	0.015	0.015	7.967	3.138	3.138	0.000	0.000	0.000	0.000
95	A	306	GLU	-1	-0.817	-0.894	9.626	-22.047	-22.047	0.000	0.000	0.000	0.000
96	A	307	THR	0	0.033	0.002	11.578	0.499	0.499	0.000	0.000	0.000	0.000
97	A	308	ALA	0	0.004	-0.008	14.169	0.639	0.639	0.000	0.000	0.000	0.000
98	A	309	SER	0	-0.036	-0.019	15.537	0.391	0.391	0.000	0.000	0.000	0.000
99	A	310	GLY	0	0.001	0.011	15.991	0.213	0.213	0.000	0.000	0.000	0.000
100	A	311	ALA	0	-0.012	0.008	10.942	-0.660	-0.660	0.000	0.000	0.000	0.000
101	A	312	VAL	0	0.001	-0.020	8.235	0.331	0.331	0.000	0.000	0.000	0.000
102	A	313	LEU	0	0.005	0.018	5.686	-4.463	-4.463	0.000	0.000	0.000	0.000
107	A	318	ILE	0	-0.003	-0.003	7.506	-3.070	-3.070	0.000	0.000	0.000	0.000
108	A	319	ILE	0	0.003	0.006	10.024	1.935	1.935	0.000	0.000	0.000	0.000
109	A	320	VAL	0	0.009	0.004	13.318	-0.462	-0.462	0.000	0.000	0.000	0.000
110	A	321	ALA	0	0.018	0.001	15.750	0.945	0.945	0.000	0.000	0.000	0.000
111	A	322	THR	0	-0.016	-0.021	17.328	0.402	0.402	0.000	0.000	0.000	0.000
112	A	323	GLY	0	-0.019	0.010	19.606	0.562	0.562	0.000	0.000	0.000	0.000
113	A	324	ALA	0	0.038	0.014	23.179	-0.110	-0.110	0.000	0.000	0.000	0.000
114	A	325	LYS	1	0.975	0.990	26.211	10.666	10.666	0.000	0.000	0.000	0.000
115	A	326	TRP	0	0.061	0.030	28.930	0.173	0.173	0.000	0.000	0.000	0.000
116	A	327	ARG	1	0.883	0.947	32.648	8.591	8.591	0.000	0.000	0.000	0.000
117	A	328	ASN	0	0.002	-0.002	34.176	0.117	0.117	0.000	0.000	0.000	0.000
118	A	329	MET	0	-0.019	-0.003	37.103	0.122	0.122	0.000	0.000	0.000	0.000
119	A	330	ASN	0	-0.116	-0.060	37.205	-0.127	-0.127	0.000	0.000	0.000	0.000
120	A	331	VAL	0	0.006	0.020	40.222	0.110	0.110	0.000	0.000	0.000	0.000
121	A	332	PRO	0	0.036	0.008	43.108	-0.156	-0.156	0.000	0.000	0.000	0.000
122	A	333	GLY	0	0.083	0.042	45.069	0.066	0.066	0.000	0.000	0.000	0.000
123	A	334	GLU	-1	-0.754	-0.870	39.116	-8.195	-8.195	0.000	0.000	0.000	0.000
124	A	335	ASP	-1	-0.876	-0.935	36.954	-8.621	-8.621	0.000	0.000	0.000	0.000
125	A	336	GLN	0	-0.006	0.005	39.736	-0.048	-0.048	0.000	0.000	0.000	0.000
126	A	337	TYR	0	0.047	0.017	42.544	0.068	0.068	0.000	0.000	0.000	0.000
127	A	338	ARG	1	0.863	0.932	35.903	8.648	8.648	0.000	0.000	0.000	0.000
128	A	339	THR	0	-0.085	-0.036	36.983	0.021	0.021	0.000	0.000	0.000	0.000
129	A	340	LYS	1	0.909	0.965	39.912	7.534	7.534	0.000	0.000	0.000	0.000
130	A	341	GLY	0	0.090	0.036	43.057	0.223	0.223	0.000	0.000	0.000	0.000
131	A	342	VAL	0	-0.027	-0.002	39.927	0.032	0.032	0.000	0.000	0.000	0.000
132	A	343	THR	0	-0.034	-0.058	38.664	-0.238	-0.238	0.000	0.000	0.000	0.000
133	A	344	TYR	0	0.010	-0.007	34.979	0.070	0.070	0.000	0.000	0.000	0.000
134	A	345	CYS	0	-0.102	-0.011	35.314	-0.335	-0.335	0.000	0.000	0.000	0.000
135	A	346	PRO	0	0.048	0.017	37.194	0.125	0.125	0.000	0.000	0.000	0.000
136	A	347	HIS	0	-0.019	-0.014	36.061	-0.061	-0.061	0.000	0.000	0.000	0.000
137	A	349	ASP	-1	-0.759	-0.862	38.442	-8.051	-8.051	0.000	0.000	0.000	0.000
138	A	350	GLY	0	0.040	0.019	41.486	0.205	0.205	0.000	0.000	0.000	0.000
139	A	351	PRO	0	-0.021	-0.018	42.704	0.216	0.216	0.000	0.000	0.000	0.000
140	A	352	LEU	0	-0.004	0.010	42.151	0.185	0.185	0.000	0.000	0.000	0.000
141	A	353	PHE	0	-0.051	-0.022	43.965	0.153	0.153	0.000	0.000	0.000	0.000
142	A	354	LYS	1	0.923	0.949	48.006	6.739	6.739	0.000	0.000	0.000	0.000
143	A	355	GLY	0	-0.021	-0.005	51.563	0.041	0.041	0.000	0.000	0.000	0.000
144	A	356	LYS	1	0.932	0.973	50.683	6.195	6.195	0.000	0.000	0.000	0.000
145	A	357	ARG	1	0.937	0.970	52.678	5.584	5.584	0.000	0.000	0.000	0.000
146	A	358	VAL	0	-0.022	-0.011	47.833	-0.085	-0.085	0.000	0.000	0.000	0.000
147	A	359	ALA	0	0.037	0.021	48.079	0.113	0.113	0.000	0.000	0.000	0.000
148	A	360	VAL	0	-0.029	-0.007	43.361	-0.169	-0.169	0.000	0.000	0.000	0.000
149	A	361	ILE	0	-0.032	-0.010	42.632	0.119	0.119	0.000	0.000	0.000	0.000
150	A	362	GLY	0	0.024	0.002	42.215	-0.240	-0.240	0.000	0.000	0.000	0.000
151	A	363	GLY	0	0.057	0.019	43.409	0.021	0.021	0.000	0.000	0.000	0.000
152	A	364	GLY	0	-0.001	-0.002	41.064	0.054	0.054	0.000	0.000	0.000	0.000
153	A	365	ASN	0	0.031	-0.009	39.601	0.196	0.196	0.000	0.000	0.000	0.000
154	A	366	SER	0	0.010	0.006	36.430	0.120	0.120	0.000	0.000	0.000	0.000
155	A	367	GLY	0	0.048	0.031	39.565	0.019	0.019	0.000	0.000	0.000	0.000
156	A	368	VAL	0	0.014	-0.003	42.507	0.148	0.148	0.000	0.000	0.000	0.000
157	A	369	GLU	-1	-0.931	-0.972	40.972	-7.434	-7.434	0.000	0.000	0.000	0.000
158	A	370	ALA	0	-0.003	0.003	41.578	0.082	0.082	0.000	0.000	0.000	0.000
159	A	371	ALA	0	0.008	-0.001	43.399	0.097	0.097	0.000	0.000	0.000	0.000
160	A	372	ILE	0	-0.030	-0.018	46.708	0.169	0.169	0.000	0.000	0.000	0.000
161	A	373	ASP	-1	-0.954	-0.973	42.468	-7.313	-7.313	0.000	0.000	0.000	0.000
162	A	374	LEU	0	0.008	0.006	44.473	0.112	0.112	0.000	0.000	0.000	0.000
163	A	375	ALA	0	0.019	0.017	47.588	0.115	0.115	0.000	0.000	0.000	0.000
164	A	376	GLY	0	-0.017	0.007	49.758	0.159	0.159	0.000	0.000	0.000	0.000
165	A	377	ILE	0	-0.089	-0.043	46.156	0.042	0.042	0.000	0.000	0.000	0.000
166	A	378	VAL	0	-0.054	-0.030	48.744	0.064	0.064	0.000	0.000	0.000	0.000
167	A	379	GLU	-1	-0.945	-0.955	51.751	-5.518	-5.518	0.000	0.000	0.000	0.000
168	A	380	HIS	0	-0.021	-0.051	53.767	0.151	0.151	0.000	0.000	0.000	0.000
169	A	381	VAL	0	-0.023	0.000	48.574	-0.104	-0.104	0.000	0.000	0.000	0.000
170	A	382	THR	0	-0.018	-0.028	51.229	0.071	0.071	0.000	0.000	0.000	0.000
171	A	383	LEU	0	-0.048	-0.025	46.215	-0.134	-0.134	0.000	0.000	0.000	0.000
172	A	384	LEU	0	0.011	0.007	47.537	0.125	0.125	0.000	0.000	0.000	0.000
173	A	385	GLU	-1	-0.836	-0.925	45.609	-7.248	-7.248	0.000	0.000	0.000	0.000
174	A	386	PHE	0	0.008	0.007	45.187	0.122	0.122	0.000	0.000	0.000	0.000
175	A	387	ALA	0	-0.073	-0.046	46.407	0.076	0.076	0.000	0.000	0.000	0.000
176	A	388	PRO	0	0.036	0.016	48.283	0.057	0.057	0.000	0.000	0.000	0.000
177	A	389	GLU	-1	-0.910	-0.963	48.513	-6.350	-6.350	0.000	0.000	0.000	0.000
178	A	390	MET	0	-0.041	-0.009	47.056	-0.158	-0.158	0.000	0.000	0.000	0.000
179	A	391	LYS	1	0.919	0.951	42.238	7.123	7.123	0.000	0.000	0.000	0.000
180	A	392	ALA	0	-0.014	0.009	43.376	-0.131	-0.131	0.000	0.000	0.000	0.000
181	A	393	ASP	-1	-0.816	-0.897	42.693	-7.245	-7.245	0.000	0.000	0.000	0.000
182	A	394	GLN	0	-0.060	-0.040	45.449	0.008	0.008	0.000	0.000	0.000	0.000
183	A	395	VAL	0	0.038	0.017	47.116	0.078	0.078	0.000	0.000	0.000	0.000
184	A	396	LEU	0	0.012	0.009	43.109	0.077	0.077	0.000	0.000	0.000	0.000
185	A	397	GLN	0	-0.049	-0.036	47.649	0.175	0.175	0.000	0.000	0.000	0.000
186	A	398	ASP	-1	-0.857	-0.923	50.035	-5.875	-5.875	0.000	0.000	0.000	0.000
187	A	399	LYS	1	0.913	0.964	49.798	6.138	6.138	0.000	0.000	0.000	0.000
188	A	400	LEU	0	0.029	0.025	48.351	0.082	0.082	0.000	0.000	0.000	0.000
189	A	401	ARG	1	0.955	0.969	51.358	5.964	5.964	0.000	0.000	0.000	0.000
190	A	402	SER	0	-0.098	-0.046	54.301	0.125	0.125	0.000	0.000	0.000	0.000
191	A	403	LEU	0	-0.033	-0.010	51.405	0.077	0.077	0.000	0.000	0.000	0.000
192	A	404	LYS	1	0.969	0.968	55.904	5.272	5.272	0.000	0.000	0.000	0.000
193	A	405	ASN	0	-0.080	-0.030	54.227	0.096	0.096	0.000	0.000	0.000	0.000
194	A	406	VAL	0	0.055	0.023	52.336	-0.124	-0.124	0.000	0.000	0.000	0.000
195	A	407	ASP	-1	-0.855	-0.876	54.205	-5.708	-5.708	0.000	0.000	0.000	0.000
196	A	408	ILE	0	-0.001	-0.018	51.028	-0.132	-0.132	0.000	0.000	0.000	0.000
197	A	409	ILE	0	-0.022	0.003	52.332	0.105	0.105	0.000	0.000	0.000	0.000
198	A	410	LEU	0	-0.004	-0.008	51.177	-0.142	-0.142	0.000	0.000	0.000	0.000
199	A	411	ASN	0	-0.012	-0.002	50.947	0.051	0.051	0.000	0.000	0.000	0.000
200	A	412	ALA	0	0.032	0.033	50.420	0.042	0.042	0.000	0.000	0.000	0.000
201	A	413	GLN	0	-0.018	-0.021	46.042	-0.100	-0.100	0.000	0.000	0.000	0.000
202	A	414	THR	0	-0.002	-0.015	45.608	0.128	0.128	0.000	0.000	0.000	0.000
203	A	415	THR	0	-0.120	-0.095	47.094	-0.101	-0.101	0.000	0.000	0.000	0.000
204	A	416	GLU	-1	-0.896	-0.957	47.572	-6.372	-6.372	0.000	0.000	0.000	0.000
205	A	417	VAL	0	-0.041	-0.005	44.481	0.046	0.046	0.000	0.000	0.000	0.000
206	A	418	LYS	1	0.875	0.935	47.675	5.907	5.907	0.000	0.000	0.000	0.000
207	A	419	GLY	0	0.091	0.011	49.613	-0.050	-0.050	0.000	0.000	0.000	0.000
208	A	420	ASP	-1	-0.867	-0.925	50.626	-6.185	-6.185	0.000	0.000	0.000	0.000
209	A	421	GLY	0	-0.005	0.006	49.587	0.070	0.070	0.000	0.000	0.000	0.000
210	A	422	SER	0	-0.120	-0.057	47.793	-0.196	-0.196	0.000	0.000	0.000	0.000
211	A	423	LYS	1	0.886	0.927	46.586	6.028	6.028	0.000	0.000	0.000	0.000
212	A	424	VAL	0	-0.020	0.009	45.980	0.101	0.101	0.000	0.000	0.000	0.000
213	A	425	VAL	0	-0.070	-0.033	48.760	0.063	0.063	0.000	0.000	0.000	0.000
214	A	426	GLY	0	0.052	0.013	51.173	0.136	0.136	0.000	0.000	0.000	0.000
215	A	427	LEU	0	-0.063	-0.017	47.153	-0.169	-0.169	0.000	0.000	0.000	0.000
216	A	428	GLU	-1	-0.813	-0.877	50.427	-5.855	-5.855	0.000	0.000	0.000	0.000
217	A	429	TYR	0	0.038	0.004	50.077	-0.184	-0.184	0.000	0.000	0.000	0.000
218	A	430	ARG	1	0.950	0.986	49.723	6.300	6.300	0.000	0.000	0.000	0.000
219	A	431	ASP	-1	-0.737	-0.848	52.095	-5.823	-5.823	0.000	0.000	0.000	0.000
220	A	432	ARG	1	0.827	0.912	48.182	6.584	6.584	0.000	0.000	0.000	0.000
221	A	433	VAL	0	-0.052	-0.019	53.101	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	434	SER	0	-0.042	-0.048	56.438	0.053	0.053	0.000	0.000	0.000	0.000
223	A	435	GLY	0	-0.029	-0.012	55.624	0.037	0.037	0.000	0.000	0.000	0.000
224	A	436	ASP	-1	-0.909	-0.952	56.709	-5.301	-5.301	0.000	0.000	0.000	0.000
225	A	437	ILE	0	-0.073	-0.050	54.497	-0.130	-0.130	0.000	0.000	0.000	0.000
226	A	438	HIS	0	0.012	0.018	55.486	0.131	0.131	0.000	0.000	0.000	0.000
227	A	439	ASN	0	-0.013	-0.019	54.894	-0.179	-0.179	0.000	0.000	0.000	0.000
228	A	440	ILE	0	0.009	0.015	52.256	0.089	0.089	0.000	0.000	0.000	0.000
229	A	441	GLU	-1	-0.912	-0.947	53.954	-5.530	-5.530	0.000	0.000	0.000	0.000
230	A	442	LEU	0	-0.102	-0.052	49.316	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	443	ALA	0	0.000	-0.007	50.115	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	444	GLY	0	0.021	0.012	46.206	-0.131	-0.131	0.000	0.000	0.000	0.000
233	A	445	ILE	0	-0.023	-0.019	43.802	0.123	0.123	0.000	0.000	0.000	0.000
234	A	446	PHE	0	0.048	0.028	41.063	-0.185	-0.185	0.000	0.000	0.000	0.000
235	A	447	VAL	0	-0.002	-0.010	38.940	0.105	0.105	0.000	0.000	0.000	0.000
236	A	448	GLN	0	-0.048	-0.036	37.065	-0.267	-0.267	0.000	0.000	0.000	0.000
237	A	449	ILE	0	-0.013	0.003	38.321	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	450	GLY	0	0.002	-0.002	35.965	0.042	0.042	0.000	0.000	0.000	0.000
239	A	451	LEU	0	-0.021	-0.006	29.792	-0.055	-0.055	0.000	0.000	0.000	0.000
240	A	452	LEU	0	0.005	0.000	29.096	0.074	0.074	0.000	0.000	0.000	0.000
241	A	453	PRO	0	0.011	0.009	25.068	-0.303	-0.303	0.000	0.000	0.000	0.000
242	A	454	ASN	0	-0.010	0.001	21.921	0.392	0.392	0.000	0.000	0.000	0.000
243	A	455	THR	0	-0.017	-0.019	20.877	-0.767	-0.767	0.000	0.000	0.000	0.000
244	A	456	ASN	0	0.077	0.040	21.612	-0.235	-0.235	0.000	0.000	0.000	0.000
245	A	457	TRP	0	0.007	0.005	14.058	-0.292	-0.292	0.000	0.000	0.000	0.000
246	A	458	LEU	0	-0.014	-0.016	15.676	-0.889	-0.889	0.000	0.000	0.000	0.000
247	A	459	GLU	-1	-0.907	-0.948	19.084	-11.689	-11.689	0.000	0.000	0.000	0.000
248	A	460	GLY	0	-0.008	0.000	21.269	-0.167	-0.167	0.000	0.000	0.000	0.000
249	A	461	ALA	0	-0.062	-0.021	16.116	-0.319	-0.319	0.000	0.000	0.000	0.000
250	A	462	VAL	0	-0.007	-0.020	16.454	-0.698	-0.698	0.000	0.000	0.000	0.000
251	A	463	GLU	-1	-0.878	-0.932	19.184	-12.204	-12.204	0.000	0.000	0.000	0.000
252	A	464	ARG	1	0.798	0.876	22.332	12.110	12.110	0.000	0.000	0.000	0.000
253	A	465	ASN	0	0.008	-0.010	24.945	0.332	0.332	0.000	0.000	0.000	0.000
254	A	466	ARG	1	0.951	0.961	28.511	8.689	8.689	0.000	0.000	0.000	0.000
255	A	467	MET	0	-0.035	-0.011	30.325	0.346	0.346	0.000	0.000	0.000	0.000
256	A	468	GLY	0	0.051	0.034	27.095	-0.079	-0.079	0.000	0.000	0.000	0.000
257	A	469	GLU	-1	-0.819	-0.882	25.236	-11.062	-11.062	0.000	0.000	0.000	0.000
258	A	470	ILE	0	0.004	-0.005	18.671	0.144	0.144	0.000	0.000	0.000	0.000
259	A	471	ILE	0	-0.019	-0.014	22.678	0.284	0.284	0.000	0.000	0.000	0.000
260	A	472	ILE	0	-0.019	0.000	20.467	-0.584	-0.584	0.000	0.000	0.000	0.000
261	A	473	ASP	0	-0.042	-0.056	22.178	0.563	0.563	0.000	0.000	0.000	0.000
262	A	474	ALA	0	0.016	-0.009	23.679	-0.255	-0.255	0.000	0.000	0.000	0.000
263	A	475	LYS	1	0.876	0.952	20.392	14.016	14.016	0.000	0.000	0.000	0.000
264	A	476	CYS	0	-0.007	0.016	19.235	-0.692	-0.692	0.000	0.000	0.000	0.000
265	A	477	GLU	-1	-0.853	-0.891	17.842	-15.143	-15.143	0.000	0.000	0.000	0.000
266	A	478	THR	0	0.012	-0.005	16.540	0.783	0.783	0.000	0.000	0.000	0.000
267	A	479	ASN	0	-0.007	-0.012	19.127	-0.306	-0.306	0.000	0.000	0.000	0.000
268	A	480	VAL	0	-0.011	0.010	13.691	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	481	LYS	1	0.931	0.956	14.525	15.247	15.247	0.000	0.000	0.000	0.000
270	A	482	GLY	0	0.048	0.011	11.338	-1.167	-1.167	0.000	0.000	0.000	0.000
271	A	483	VAL	0	-0.032	-0.009	11.042	-2.085	-2.085	0.000	0.000	0.000	0.000
272	A	484	PHE	0	0.016	0.020	12.386	1.395	1.395	0.000	0.000	0.000	0.000
273	A	485	ALA	0	-0.013	0.001	15.423	-0.703	-0.703	0.000	0.000	0.000	0.000
274	A	486	ALA	0	0.024	0.006	17.982	0.581	0.581	0.000	0.000	0.000	0.000
275	A	487	GLY	0	0.038	0.008	20.306	-0.106	-0.106	0.000	0.000	0.000	0.000
276	A	488	ASP	-1	-0.850	-0.940	23.593	-11.510	-11.510	0.000	0.000	0.000	0.000
277	A	489	CYS	0	-0.090	-0.006	20.753	0.171	0.171	0.000	0.000	0.000	0.000
278	A	490	THR	0	0.034	0.011	21.294	0.067	0.067	0.000	0.000	0.000	0.000
279	A	491	THR	0	-0.006	-0.012	23.918	0.257	0.257	0.000	0.000	0.000	0.000
280	A	492	VAL	0	-0.036	0.000	25.935	0.383	0.383	0.000	0.000	0.000	0.000
281	A	493	PRO	0	0.013	0.002	27.711	0.040	0.040	0.000	0.000	0.000	0.000
282	A	494	TYR	0	0.014	0.006	31.020	0.165	0.165	0.000	0.000	0.000	0.000
283	A	495	LYS	1	0.810	0.914	27.479	10.606	10.606	0.000	0.000	0.000	0.000
284	A	496	GLN	0	0.051	-0.008	29.631	0.464	0.464	0.000	0.000	0.000	0.000
285	A	497	ILE	0	0.041	0.023	27.649	-0.376	-0.376	0.000	0.000	0.000	0.000
286	A	498	ILE	0	0.030	0.013	27.472	-0.409	-0.409	0.000	0.000	0.000	0.000
287	A	499	ILE	0	0.028	0.027	27.569	-0.287	-0.287	0.000	0.000	0.000	0.000
288	A	500	ALA	0	0.014	0.003	24.357	-0.435	-0.435	0.000	0.000	0.000	0.000
289	A	501	THR	0	-0.015	-0.014	23.235	-0.523	-0.523	0.000	0.000	0.000	0.000
290	A	502	GLY	0	0.006	0.009	23.403	-0.404	-0.404	0.000	0.000	0.000	0.000
291	A	503	GLU	-1	-0.846	-0.933	22.338	-12.583	-12.583	0.000	0.000	0.000	0.000
292	A	504	GLY	0	0.033	0.014	19.213	-0.621	-0.621	0.000	0.000	0.000	0.000
293	A	505	ALA	0	-0.009	0.003	18.609	-0.875	-0.875	0.000	0.000	0.000	0.000
294	A	506	LYS	1	0.833	0.901	19.784	11.812	11.812	0.000	0.000	0.000	0.000
295	A	507	ALA	0	0.042	0.022	16.575	-0.366	-0.366	0.000	0.000	0.000	0.000
296	A	508	SER	0	-0.039	-0.017	14.878	-0.666	-0.666	0.000	0.000	0.000	0.000
297	A	509	LEU	0	-0.036	-0.026	15.402	-0.695	-0.695	0.000	0.000	0.000	0.000
298	A	510	SER	0	-0.026	-0.036	17.356	0.016	0.016	0.000	0.000	0.000	0.000
299	A	511	ALA	0	0.017	0.017	11.766	-0.297	-0.297	0.000	0.000	0.000	0.000
300	A	512	PHE	0	0.011	-0.003	12.600	-0.977	-0.977	0.000	0.000	0.000	0.000
301	A	513	ASP	-1	-0.827	-0.909	14.258	-15.168	-15.168	0.000	0.000	0.000	0.000
302	A	514	TYR	0	0.024	0.018	9.676	0.891	0.891	0.000	0.000	0.000	0.000
303	A	515	LEU	0	-0.037	-0.020	7.925	-0.541	-0.541	0.000	0.000	0.000	0.000
304	A	516	ILE	0	-0.036	-0.013	11.563	-0.678	-0.678	0.000	0.000	0.000	0.000
305	A	517	ARG	1	0.814	0.906	14.487	15.500	15.500	0.000	0.000	0.000	0.000
306	A	518	THR	0	-0.045	-0.013	11.841	1.099	1.099	0.000	0.000	0.000	0.000
307	A	519	LYS	1	0.898	0.945	11.172	21.427	21.427	0.000	0.000	0.000	0.000
308	A	520	THR	0	-0.074	-0.052	7.013	-0.275	-0.275	0.000	0.000	0.000	0.000
309	A	521	ALA	-1	-0.882	-0.916	8.995	-21.514	-21.514	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:212:ALA)