FMO DATABASE

FMODB ID: Y9792

Calculation Name: 1EFP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin-adenine dinucleotide | adenosine monophosphate

Ligand 3-letter code: FAD | AMP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EFP

Chain ID: A

ChEMBL ID:

UniProt ID: P38974

Base Structure: X-ray

Registration Date: 2025-09-02

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	307
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3736099.049325
FMO2-HF: Nuclear repulsion	3627997.517134
FMO2-HF: Total energy	-108101.532191
FMO2-MP2: Total energy	-108421.30869

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-211.02	-200.633	1.115	-5.353	-6.153	-0.045

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.851 / q_NPA : 0.926

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	4	LEU	0	0.016	0.033	3.842	4.356	6.010	-0.019	-0.792	-0.844	-0.003
28	A	29	LEU	0	-0.036	-0.013	4.794	0.619	0.674	-0.001	-0.007	-0.047	0.000
29	A	30	GLY	0	-0.034	-0.009	3.158	-19.179	-17.829	0.023	-0.776	-0.597	-0.007
30	A	31	ASP	-1	-0.932	-0.975	3.030	-53.153	-51.428	0.360	-0.915	-1.170	-0.010
31	A	32	VAL	0	0.023	0.020	2.780	-14.269	-11.847	0.570	-1.642	-1.351	-0.017
32	A	33	THR	0	-0.026	-0.012	3.471	4.189	4.406	0.006	-0.043	-0.181	0.000
83	A	84	TYR	0	-0.060	-0.031	3.187	-13.650	-11.841	0.143	-0.719	-1.234	-0.005
84	A	85	SER	0	-0.030	-0.037	3.136	0.754	1.728	0.034	-0.426	-0.582	-0.003
85	A	86	HIS	0	-0.035	-0.007	4.571	0.462	0.643	-0.001	-0.033	-0.147	0.000
4	A	5	LEU	0	-0.009	-0.016	6.353	2.019	2.019	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.002	0.002	9.444	1.172	1.172	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.020	-0.007	12.779	0.375	0.375	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.861	-0.902	14.725	-14.737	-14.737	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.054	-0.020	18.245	0.718	0.718	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.046	0.018	20.304	0.146	0.146	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.007	-0.012	23.974	-0.163	-0.163	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.008	-0.008	23.281	0.318	0.318	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.000	0.011	23.202	-0.258	-0.258	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.011	-0.006	16.821	-0.196	-0.196	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.071	0.040	20.944	0.287	0.287	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.882	0.917	19.262	13.852	13.852	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.829	-0.890	19.293	-14.514	-14.514	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.041	0.012	19.037	-0.806	-0.806	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.014	-0.011	14.395	-1.186	-1.186	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.009	0.009	14.474	-1.524	-1.524	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.803	0.895	15.231	13.304	13.304	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.021	0.016	13.075	-0.545	-0.545	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.002	-0.011	10.186	-2.043	-2.043	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.068	-0.033	10.868	-1.761	-1.761	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.000	0.012	13.106	-0.267	-0.267	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.003	-0.004	7.279	-0.784	-0.784	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.900	0.947	7.267	18.251	18.251	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.024	-0.004	7.705	-1.504	-1.504	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.016	0.023	6.315	0.105	0.105	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.023	0.016	9.911	0.997	0.997	0.000	0.000	0.000	0.000
35	A	36	CYS	0	-0.027	0.008	11.710	0.938	0.938	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.040	0.011	15.464	0.254	0.254	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.044	-0.003	17.853	0.321	0.321	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.003	0.008	21.681	-0.069	-0.069	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.058	-0.036	23.438	0.574	0.574	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.009	0.023	18.434	0.033	0.033	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.971	0.981	19.379	11.436	11.436	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.007	0.003	20.245	-0.254	-0.254	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.017	0.007	19.002	-0.176	-0.176	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.039	0.005	16.048	-0.725	-0.725	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.937	-0.974	16.397	-13.515	-13.515	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.935	-0.977	18.675	-14.101	-14.101	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.002	-0.005	13.848	-0.433	-0.433	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.006	-0.001	14.027	-0.995	-0.995	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.915	0.948	15.089	14.073	14.073	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.017	0.001	14.125	0.569	0.569	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.006	0.007	14.007	-1.191	-1.191	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.027	-0.030	10.978	0.039	0.039	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.050	0.006	8.944	-3.176	-3.176	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.027	0.013	6.155	1.674	1.674	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.826	0.891	6.141	30.115	30.115	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.008	0.004	8.699	-1.771	-1.771	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.002	0.010	8.137	0.815	0.815	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.003	-0.007	11.916	0.375	0.375	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.033	0.014	15.607	0.240	0.240	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.865	-0.941	17.733	-12.464	-12.464	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.833	-0.918	21.179	-11.789	-11.789	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.007	-0.013	23.506	-0.097	-0.097	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.034	0.000	22.654	0.116	0.116	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.031	0.009	19.778	-0.280	-0.280	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.029	-0.014	22.825	-0.225	-0.225	0.000	0.000	0.000	0.000
66	A	67	HIS	1	0.825	0.914	25.387	10.769	10.769	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.788	0.904	19.583	13.988	13.988	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.048	0.042	22.774	-0.083	-0.083	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.053	0.032	22.121	-0.613	-0.613	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.842	-0.900	21.791	-12.814	-12.814	0.000	0.000	0.000	0.000
71	A	72	PRO	0	0.057	0.021	22.217	-0.523	-0.523	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.019	-0.025	17.676	-0.718	-0.718	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.012	-0.007	17.313	-1.119	-1.119	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.017	-0.001	16.825	-0.949	-0.949	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.043	-0.007	14.196	-0.712	-0.712	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.011	-0.008	11.730	-1.158	-1.158	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.006	-0.008	11.938	-1.927	-1.927	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.019	0.000	13.088	-0.764	-0.764	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.008	-0.011	9.666	-0.183	-0.183	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.005	0.011	8.455	-3.281	-3.281	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.016	-0.001	8.155	-2.490	-2.490	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.914	-0.960	5.027	-33.666	-33.666	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.043	0.015	6.213	-4.243	-4.243	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.006	0.006	9.019	2.634	2.634	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.059	0.031	11.025	0.136	0.136	0.000	0.000	0.000	0.000
89	A	90	PRO	0	0.035	0.027	14.155	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.052	-0.017	16.956	0.194	0.194	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.006	-0.037	19.911	0.810	0.810	0.000	0.000	0.000	0.000
92	A	93	THR	0	0.049	0.006	22.017	-0.169	-0.169	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.801	-0.882	20.885	-13.433	-13.433	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.020	0.011	17.814	-0.335	-0.335	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.807	0.892	19.117	13.523	13.523	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.016	0.008	21.718	0.334	0.334	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.007	-0.004	17.236	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	99	MET	0	-0.013	0.001	12.612	-0.309	-0.309	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.003	-0.004	17.420	-0.607	-0.607	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.900	0.965	19.973	13.326	13.326	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.000	-0.009	13.558	0.054	0.054	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.026	-0.011	15.779	-0.547	-0.547	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.036	0.013	16.786	0.046	0.046	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.062	-0.035	18.016	0.469	0.469	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.068	-0.031	12.272	-0.387	-0.387	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.980	-0.972	16.102	-15.643	-15.643	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.056	-0.009	13.393	-0.381	-0.381	0.000	0.000	0.000	0.000
108	A	109	MET	0	-0.014	-0.008	16.714	1.047	1.047	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.009	-0.005	15.636	-1.226	-1.226	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.055	-0.021	13.758	1.234	1.234	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.026	0.005	16.682	-0.588	-0.588	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.850	-0.927	19.307	-13.726	-13.726	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.020	-0.011	14.373	0.614	0.614	0.000	0.000	0.000	0.000
114	A	115	SER	0	0.025	-0.007	17.657	-0.099	-0.099	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.014	0.017	16.821	0.148	0.148	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.013	-0.004	10.115	-0.168	-0.168	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.048	-0.016	13.554	0.388	0.388	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.769	-0.864	11.289	-22.734	-22.734	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.020	0.014	7.420	-1.541	-1.541	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.933	-0.963	8.714	-25.551	-25.551	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.052	-0.051	11.644	2.027	2.027	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.005	0.002	10.322	-0.946	-0.946	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.894	-0.947	15.695	-13.717	-13.717	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.867	0.915	18.499	14.076	14.076	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.018	0.019	20.967	0.641	0.641	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.028	-0.015	24.707	-0.115	-0.115	0.000	0.000	0.000	0.000
127	A	128	TYR	0	0.017	-0.001	27.282	0.201	0.201	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.016	-0.003	30.478	0.241	0.241	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.040	0.019	28.229	0.053	0.053	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.063	-0.038	29.240	0.121	0.121	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.008	0.010	29.272	0.197	0.197	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.024	0.016	23.249	-0.218	-0.218	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.027	-0.002	22.307	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.064	0.032	19.560	-0.570	-0.570	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.050	-0.030	17.614	0.585	0.585	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.901	0.940	15.023	19.125	19.125	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.048	-0.037	13.483	0.221	0.221	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.926	0.934	14.077	14.417	14.417	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.773	-0.849	13.245	-19.437	-19.437	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.008	-0.004	11.554	-1.566	-1.566	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.829	0.926	7.674	32.278	32.278	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.879	0.942	8.574	31.114	31.114	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.055	0.032	9.746	-2.775	-2.775	0.000	0.000	0.000	0.000
144	A	145	PHE	0	-0.004	-0.015	8.584	1.491	1.491	0.000	0.000	0.000	0.000
145	A	146	THR	0	0.016	0.009	13.914	-0.393	-0.393	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.001	0.007	12.432	0.478	0.478	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.854	0.909	16.286	13.832	13.832	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.021	-0.004	17.947	0.314	0.314	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.009	0.007	19.864	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.020	-0.016	20.258	0.801	0.801	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.012	-0.001	16.116	-0.632	-0.632	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.859	-0.928	19.122	-13.467	-13.467	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.015	-0.011	18.211	-1.012	-1.012	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.021	-0.019	16.495	0.343	0.343	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.030	-0.022	16.361	-1.231	-1.231	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.894	-0.911	17.960	-12.968	-12.968	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.012	0.001	19.930	0.343	0.343	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.024	-0.012	16.119	-0.731	-0.731	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.029	-0.031	13.670	0.605	0.605	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.035	-0.002	16.346	0.270	0.270	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.032	0.010	11.452	0.489	0.489	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.008	-0.004	11.069	0.743	0.743	0.000	0.000	0.000	0.000
163	A	164	THR	0	0.005	-0.006	12.516	-1.080	-1.080	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.869	-0.917	10.942	-21.903	-21.903	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.033	-0.026	14.512	0.286	0.286	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.016	0.000	14.021	-0.463	-0.463	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.000	-0.005	15.685	0.943	0.943	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.012	0.001	18.352	-0.087	-0.087	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.019	-0.023	20.238	-0.098	-0.098	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.869	-0.939	21.902	-11.487	-11.487	0.000	0.000	0.000	0.000
171	A	172	PRO	0	-0.057	-0.007	23.461	0.432	0.432	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.093	0.048	26.479	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.090	-0.059	28.077	0.357	0.357	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.051	-0.044	27.716	0.229	0.229	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.023	-0.022	30.232	0.053	0.053	0.000	0.000	0.000	0.000
176	A	177	TRP	0	-0.019	-0.007	29.734	0.083	0.083	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.040	-0.017	31.676	0.175	0.175	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.014	-0.009	34.915	0.206	0.206	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.861	-0.930	31.293	-10.317	-10.317	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.980	-0.982	34.476	-7.775	-7.775	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.034	-0.016	32.890	-0.263	-0.263	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.020	-0.013	34.689	0.273	0.273	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.917	-0.957	35.241	-8.512	-8.512	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.039	-0.037	33.864	0.056	0.056	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.927	-0.950	34.679	-8.483	-8.483	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.722	0.826	35.958	7.996	7.996	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.059	-0.040	31.508	-0.247	-0.247	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.770	-0.858	27.498	-11.325	-11.325	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.025	0.012	29.215	-0.254	-0.254	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.102	-0.083	24.908	-0.206	-0.206	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.077	-0.040	25.451	-0.339	-0.339	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.036	-0.006	26.386	0.065	0.065	0.000	0.000	0.000	0.000
193	A	194	ARG	1	1.000	0.996	28.988	10.182	10.182	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.903	0.941	30.643	8.779	8.779	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.020	0.013	32.386	-0.107	-0.107	0.000	0.000	0.000	0.000
196	A	197	VAL	0	0.030	0.032	35.376	0.134	0.134	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.008	-0.018	36.397	-0.072	-0.072	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.047	0.033	39.196	0.170	0.170	0.000	0.000	0.000	0.000
199	A	200	GLY	0	-0.019	-0.033	41.782	-0.163	-0.163	0.000	0.000	0.000	0.000
200	A	201	ARG	1	0.948	0.954	43.892	6.913	6.913	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.032	-0.014	47.097	0.143	0.143	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.043	0.032	45.384	0.110	0.110	0.000	0.000	0.000	0.000
203	A	204	GLY	0	-0.020	0.005	49.341	0.095	0.095	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.054	-0.051	50.539	0.033	0.033	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.951	0.971	45.270	6.952	6.952	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.848	-0.891	48.455	-6.098	-6.098	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.018	-0.023	50.434	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	209	PHE	0	-0.015	-0.017	41.505	-0.064	-0.064	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.052	0.035	45.787	-0.149	-0.149	0.000	0.000	0.000	0.000
210	A	211	ILE	0	0.017	0.007	46.804	-0.077	-0.077	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.049	-0.031	41.745	-0.061	-0.061	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.865	-0.916	42.171	-7.654	-7.654	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.939	-0.960	43.166	-6.539	-6.539	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.008	-0.005	43.056	-0.068	-0.068	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.001	-0.014	39.077	-0.119	-0.119	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.792	-0.864	39.842	-7.964	-7.964	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.765	0.891	41.403	6.727	6.727	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.005	0.000	39.181	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	220	GLY	0	-0.035	-0.006	37.524	-0.213	-0.213	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.085	-0.043	35.372	-0.332	-0.332	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.017	0.014	32.928	0.053	0.053	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.020	0.005	35.041	0.167	0.167	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.026	0.018	35.975	-0.260	-0.260	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.019	0.004	36.692	0.327	0.327	0.000	0.000	0.000	0.000
225	A	226	SER	0	0.013	0.006	37.272	-0.221	-0.221	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.925	0.939	38.792	8.101	8.101	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.038	-0.017	39.940	0.126	0.126	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.013	0.031	41.975	0.195	0.195	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.019	0.006	38.327	0.068	0.068	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.844	-0.913	41.641	-7.737	-7.737	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.110	-0.065	43.747	0.213	0.213	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.000	0.002	44.585	0.152	0.152	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.060	-0.040	44.701	0.035	0.035	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.048	0.031	40.097	0.023	0.023	0.000	0.000	0.000	0.000
235	A	236	PRO	0	0.036	0.025	37.642	0.041	0.041	0.000	0.000	0.000	0.000
236	A	237	ASN	0	0.045	-0.005	35.041	-0.083	-0.083	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.847	-0.900	31.639	-10.316	-10.316	0.000	0.000	0.000	0.000
238	A	239	TRP	0	0.066	0.027	32.807	-0.223	-0.223	0.000	0.000	0.000	0.000
239	A	240	GLN	0	-0.048	-0.028	34.585	0.127	0.127	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.023	0.024	31.957	-0.343	-0.343	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.010	-0.013	31.801	0.385	0.385	0.000	0.000	0.000	0.000
242	A	243	GLN	0	-0.032	-0.025	30.253	-0.034	-0.034	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.062	-0.035	30.051	-0.196	-0.196	0.000	0.000	0.000	0.000
244	A	245	GLY	0	-0.004	0.015	30.955	0.016	0.016	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.817	0.905	28.038	10.215	10.215	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.023	-0.017	25.030	0.333	0.333	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.021	-0.019	26.421	-0.433	-0.433	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.008	0.001	26.267	0.148	0.148	0.000	0.000	0.000	0.000
249	A	250	PRO	0	-0.039	0.005	28.153	-0.202	-0.202	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.956	-0.991	30.451	-9.742	-9.742	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.001	-0.005	32.387	0.202	0.202	0.000	0.000	0.000	0.000
252	A	253	TYR	0	0.028	0.008	33.598	-0.134	-0.134	0.000	0.000	0.000	0.000
253	A	254	VAL	0	0.023	0.011	36.182	0.173	0.173	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.003	0.002	39.486	-0.049	-0.049	0.000	0.000	0.000	0.000
255	A	256	VAL	0	0.050	0.021	40.945	0.206	0.206	0.000	0.000	0.000	0.000
256	A	257	GLY	0	0.024	0.006	44.340	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	258	ILE	0	-0.061	-0.025	39.935	0.006	0.006	0.000	0.000	0.000	0.000
258	A	259	SER	0	0.026	0.005	43.869	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.052	0.034	40.347	0.021	0.021	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.015	0.008	40.479	-0.043	-0.043	0.000	0.000	0.000	0.000
261	A	262	ILE	0	0.070	0.029	35.294	-0.195	-0.195	0.000	0.000	0.000	0.000
262	A	263	GLN	0	0.027	0.006	34.838	-0.162	-0.162	0.000	0.000	0.000	0.000
263	A	264	HIS	0	-0.017	0.002	34.541	-0.139	-0.139	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.070	0.028	34.385	-0.252	-0.252	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.023	-0.011	30.773	-0.259	-0.259	0.000	0.000	0.000	0.000
266	A	267	GLY	0	-0.044	-0.015	29.639	-0.468	-0.468	0.000	0.000	0.000	0.000
267	A	268	MET	0	0.008	0.018	30.500	-0.160	-0.160	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.868	0.914	28.143	11.109	11.109	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.793	-0.852	27.139	-11.650	-11.650	0.000	0.000	0.000	0.000
270	A	271	SER	0	-0.031	-0.030	29.188	-0.286	-0.286	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.864	0.943	27.064	11.427	11.427	0.000	0.000	0.000	0.000
272	A	273	VAL	0	0.028	0.026	32.370	0.201	0.201	0.000	0.000	0.000	0.000
273	A	274	ILE	0	-0.016	-0.004	34.531	-0.059	-0.059	0.000	0.000	0.000	0.000
274	A	275	VAL	0	0.004	-0.001	37.816	0.208	0.208	0.000	0.000	0.000	0.000
275	A	276	ALA	0	-0.013	-0.004	41.076	-0.110	-0.110	0.000	0.000	0.000	0.000
276	A	277	ILE	0	0.019	0.012	43.503	0.161	0.161	0.000	0.000	0.000	0.000
277	A	278	ASN	0	-0.011	-0.023	46.439	0.077	0.077	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.906	0.947	48.831	5.907	5.907	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.909	-0.947	50.223	-6.315	-6.315	0.000	0.000	0.000	0.000
280	A	281	GLU	-1	-0.942	-0.989	50.052	-6.052	-6.052	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.949	-0.967	49.989	-6.214	-6.214	0.000	0.000	0.000	0.000
282	A	283	ALA	0	-0.046	-0.005	46.415	-0.149	-0.149	0.000	0.000	0.000	0.000
283	A	284	PRO	0	0.000	-0.013	42.695	-0.091	-0.091	0.000	0.000	0.000	0.000
284	A	285	ILE	0	-0.023	-0.016	39.663	-0.179	-0.179	0.000	0.000	0.000	0.000
285	A	286	PHE	0	-0.040	-0.014	42.008	-0.151	-0.151	0.000	0.000	0.000	0.000
286	A	287	GLN	0	-0.059	-0.023	42.424	0.148	0.148	0.000	0.000	0.000	0.000
287	A	288	ILE	0	-0.070	-0.038	34.968	-0.180	-0.180	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.018	-0.004	38.447	-0.187	-0.187	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.835	-0.898	37.998	-8.400	-8.400	0.000	0.000	0.000	0.000
290	A	291	TYR	0	-0.053	-0.033	40.501	0.171	0.171	0.000	0.000	0.000	0.000
291	A	292	GLY	0	0.034	0.012	43.884	-0.072	-0.072	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.042	-0.023	46.041	0.141	0.141	0.000	0.000	0.000	0.000
293	A	294	VAL	0	0.050	0.019	49.116	-0.052	-0.052	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.006	-0.012	51.665	0.133	0.133	0.000	0.000	0.000	0.000
295	A	296	ASP	-1	-0.859	-0.925	52.066	-6.007	-6.007	0.000	0.000	0.000	0.000
296	A	297	LEU	0	0.032	0.018	48.060	0.011	0.011	0.000	0.000	0.000	0.000
297	A	298	PHE	0	0.027	0.004	51.076	-0.045	-0.045	0.000	0.000	0.000	0.000
298	A	299	SER	0	-0.056	-0.020	53.677	0.123	0.123	0.000	0.000	0.000	0.000
299	A	300	VAL	0	0.014	-0.010	49.913	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	301	VAL	0	0.018	0.022	47.249	-0.072	-0.072	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.023	0.029	49.494	-0.076	-0.076	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.881	-0.930	51.901	-5.830	-5.830	0.000	0.000	0.000	0.000
303	A	304	LEU	0	-0.019	-0.015	45.223	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	305	THR	0	0.004	-0.020	47.168	-0.120	-0.120	0.000	0.000	0.000	0.000
305	A	306	GLY	0	-0.021	-0.007	48.665	-0.024	-0.024	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.740	0.863	50.476	6.024	6.024	0.000	0.000	0.000	0.000
307	A	308	LEU	-1	-0.841	-0.895	44.253	-6.840	-6.840	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)