FMO DATABASE

FMODB ID: 2R1ZR

Calculation Name: 1A8P-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: 1A8P

Chain ID: A

ChEMBL ID:

UniProt ID: Q44532

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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3547751.646411
FMO2-HF: Nuclear repulsion	3444365.305851
FMO2-HF: Total energy	-103386.34056
FMO2-MP2: Total energy	-103685.684042

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:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-39.722	-35.747	0.073	-1.706	-2.341	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.888 / q_NPA : 0.929

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	0.043	0.023	3.121	6.169	9.803	0.077	-1.641	-2.071	-0.002
4	A	5	ASN	0	0.004	0.011	4.540	-9.511	-9.475	-0.001	-0.017	-0.019	0.000
47	A	48	PRO	0	0.055	0.030	4.047	1.766	1.840	-0.001	-0.010	-0.062	0.000
89	A	90	MET	0	-0.049	-0.010	5.334	-4.021	-3.959	-0.001	-0.006	-0.054	0.000
92	A	93	ARG	1	0.865	0.916	4.346	51.858	52.027	-0.001	-0.032	-0.135	0.000
5	A	6	VAL	0	0.019	0.003	6.285	-1.127	-1.127	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.797	-0.850	8.737	-21.510	-21.510	0.000	0.000	0.000	0.000
7	A	8	ARG	1	1.000	0.996	12.506	15.694	15.694	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.008	-0.015	15.448	0.476	0.476	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.047	-0.024	18.320	0.312	0.312	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.037	0.011	21.650	0.660	0.660	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.047	-0.017	21.675	-0.477	-0.477	0.000	0.000	0.000	0.000
12	A	13	HIS	0	0.017	0.014	24.318	0.344	0.344	0.000	0.000	0.000	0.000
13	A	14	HIS	0	0.035	0.021	25.439	-0.070	-0.070	0.000	0.000	0.000	0.000
14	A	15	TRP	0	-0.024	-0.005	27.488	0.484	0.484	0.000	0.000	0.000	0.000
15	A	16	ASN	0	0.045	0.019	30.893	0.071	0.071	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.887	-0.942	30.551	-9.209	-9.209	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.004	-0.001	28.986	-0.343	-0.343	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.004	0.000	27.101	-0.467	-0.467	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.054	-0.041	20.520	0.228	0.228	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.057	0.019	23.529	-0.174	-0.174	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.031	-0.010	16.698	0.079	0.079	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.975	1.000	20.732	11.388	11.388	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.027	-0.025	15.438	-0.176	-0.176	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.023	-0.036	14.562	0.661	0.661	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.833	0.895	15.269	15.179	15.179	0.000	0.000	0.000	0.000
26	A	27	ASN	0	0.024	0.027	11.497	0.833	0.833	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.064	0.023	14.130	-0.191	-0.191	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.107	-0.071	11.872	-0.130	-0.130	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.021	-0.008	12.890	-0.090	-0.090	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.938	0.972	14.744	19.652	19.652	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.035	-0.023	17.735	-1.050	-1.050	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.854	-0.917	19.923	-12.364	-12.364	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.016	-0.031	22.910	-0.738	-0.738	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.046	0.030	24.642	0.316	0.316	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.016	0.008	19.745	-0.532	-0.532	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.023	-0.006	16.673	-0.326	-0.326	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.003	-0.003	12.444	-0.781	-0.781	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.040	-0.011	10.299	0.943	0.943	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.041	0.018	10.722	-1.741	-1.741	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.024	-0.007	10.051	0.820	0.820	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.041	0.027	10.105	-0.793	-0.793	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.876	-0.947	6.803	-31.757	-31.757	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.037	-0.031	9.551	2.175	2.175	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.920	-0.956	11.918	-17.389	-17.389	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.013	0.024	10.330	0.321	0.321	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.850	0.910	7.788	23.965	23.965	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.041	-0.007	7.309	0.912	0.912	0.000	0.000	0.000	0.000
49	A	50	MET	0	-0.052	-0.006	7.556	0.460	0.460	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.870	0.920	10.589	18.832	18.832	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.040	0.021	13.762	-0.822	-0.822	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.042	-0.037	15.802	0.580	0.580	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.042	0.009	17.692	-0.636	-0.636	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.062	-0.020	17.144	-0.097	-0.097	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.016	0.007	20.528	0.489	0.489	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.010	0.012	21.781	0.292	0.292	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.031	0.004	23.303	-0.484	-0.484	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.034	-0.015	22.367	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	60	TYR	0	-0.021	-0.019	23.039	-0.532	-0.532	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.833	-0.902	23.731	-11.595	-11.595	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.982	-0.985	20.999	-14.115	-14.115	0.000	0.000	0.000	0.000
62	A	63	HIS	0	-0.109	-0.063	19.509	-0.681	-0.681	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.040	-0.013	14.993	-0.183	-0.183	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.804	-0.884	19.271	-11.508	-11.508	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.000	-0.003	15.584	-0.372	-0.372	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.020	0.011	20.723	0.400	0.400	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.016	-0.016	20.882	-0.590	-0.590	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.016	0.018	22.767	0.432	0.432	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.780	0.896	22.916	9.888	9.888	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.008	-0.011	23.447	0.406	0.406	0.000	0.000	0.000	0.000
71	A	72	GLN	0	0.032	0.019	24.358	-0.434	-0.434	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.001	-0.001	23.838	0.107	0.107	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.022	0.037	20.122	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	75	PRO	0	-0.044	-0.039	16.715	-0.046	-0.046	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.033	0.019	13.563	-0.206	-0.206	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.071	0.029	16.856	0.082	0.082	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.044	0.018	20.025	0.071	0.071	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.872	0.933	16.292	15.911	15.911	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.025	0.000	15.538	0.120	0.120	0.000	0.000	0.000	0.000
80	A	81	GLN	0	0.004	0.002	18.743	0.286	0.286	0.000	0.000	0.000	0.000
81	A	82	HIS	0	-0.049	-0.017	21.384	0.501	0.501	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.052	-0.006	16.269	-0.185	-0.185	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.845	0.904	19.964	14.581	14.581	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.920	-0.970	20.135	-12.615	-12.615	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.039	-0.021	19.495	0.219	0.219	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.817	-0.880	16.532	-15.612	-15.612	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.950	-0.983	11.763	-23.390	-23.390	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.026	-0.011	11.584	0.270	0.270	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.060	0.026	8.101	2.146	2.146	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.030	-0.013	7.732	-3.458	-3.458	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.934	0.968	10.082	22.053	22.053	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.045	0.040	13.111	-0.648	-0.648	0.000	0.000	0.000	0.000
95	A	96	THR	0	-0.078	-0.043	15.744	0.237	0.237	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.051	0.025	18.333	0.045	0.045	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.045	-0.042	21.592	-0.038	-0.038	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.022	0.008	24.835	0.441	0.441	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.031	0.010	24.278	-0.109	-0.109	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.002	-0.033	27.238	0.225	0.225	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.004	0.006	28.572	0.263	0.263	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.855	-0.911	28.487	-10.749	-10.749	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.007	0.005	31.577	0.246	0.246	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.010	0.009	34.323	0.061	0.061	0.000	0.000	0.000	0.000
105	A	106	PRO	0	-0.010	-0.007	37.833	0.009	0.009	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.045	0.021	40.302	0.115	0.115	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.839	0.914	41.764	6.544	6.544	0.000	0.000	0.000	0.000
108	A	109	HIS	1	0.802	0.909	41.907	7.065	7.065	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.052	0.040	34.033	-0.061	-0.061	0.000	0.000	0.000	0.000
110	A	111	TYR	0	0.015	0.001	37.888	0.016	0.016	0.000	0.000	0.000	0.000
111	A	112	MET	0	-0.002	0.006	32.196	-0.210	-0.210	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.023	0.020	34.252	0.142	0.142	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.003	-0.024	30.867	-0.348	-0.348	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.005	0.002	31.186	0.346	0.346	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.013	0.012	30.151	-0.338	-0.338	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.030	-0.001	24.759	0.156	0.156	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.010	0.002	26.141	-0.359	-0.359	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.034	0.011	27.826	0.008	0.008	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.032	-0.011	23.279	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.046	0.024	24.309	-0.174	-0.174	0.000	0.000	0.000	0.000
121	A	122	PHE	0	0.033	-0.002	25.236	0.024	0.024	0.000	0.000	0.000	0.000
122	A	123	MET	0	-0.027	0.019	26.558	0.380	0.380	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.008	0.003	24.499	0.117	0.117	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.007	-0.006	26.634	0.126	0.126	0.000	0.000	0.000	0.000
125	A	126	ILE	0	0.012	-0.009	29.461	0.292	0.292	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.020	-0.014	28.363	0.467	0.467	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.788	-0.862	29.530	-10.695	-10.695	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.015	-0.001	31.356	0.269	0.269	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.804	-0.880	31.940	-9.753	-9.753	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.043	-0.030	32.417	0.266	0.266	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.057	-0.048	35.009	0.383	0.383	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.970	-0.973	36.828	-8.476	-8.476	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.815	0.896	33.867	9.236	9.236	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.020	0.004	35.680	0.131	0.131	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.823	-0.906	40.805	-6.696	-6.696	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.817	0.894	42.394	7.058	7.058	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.029	0.020	35.739	-0.096	-0.096	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.008	0.008	38.769	0.080	0.080	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.002	0.012	33.040	-0.179	-0.179	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.027	0.014	36.264	0.176	0.176	0.000	0.000	0.000	0.000
141	A	142	HIS	0	-0.058	-0.016	31.364	-0.081	-0.081	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.022	0.028	35.478	0.218	0.218	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.034	-0.025	33.695	-0.332	-0.332	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.932	0.954	35.037	8.385	8.385	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.061	-0.035	37.039	0.111	0.111	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.074	0.019	37.578	-0.180	-0.180	0.000	0.000	0.000	0.000
147	A	148	ASN	0	-0.002	-0.004	36.258	-0.165	-0.165	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.806	-0.914	33.160	-8.933	-8.933	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.048	-0.004	33.070	-0.246	-0.246	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.004	-0.010	30.050	0.088	0.088	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.031	-0.048	26.029	0.024	0.024	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.044	0.030	32.561	0.152	0.152	0.000	0.000	0.000	0.000
153	A	154	GLN	0	-0.001	-0.015	36.424	0.075	0.075	0.000	0.000	0.000	0.000
154	A	155	PHE	0	-0.029	-0.012	31.026	0.108	0.108	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.013	-0.003	33.017	0.012	0.012	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.020	-0.012	36.236	0.149	0.149	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.916	-0.939	39.065	-7.369	-7.369	0.000	0.000	0.000	0.000
158	A	159	HIS	0	-0.055	-0.029	33.261	0.115	0.115	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.017	0.020	33.656	0.028	0.028	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.010	-0.002	36.979	0.035	0.035	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.034	-0.024	39.783	0.272	0.272	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.019	0.006	35.750	0.011	0.011	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.913	-0.967	38.035	-7.942	-7.942	0.000	0.000	0.000	0.000
164	A	165	TYR	0	-0.039	-0.023	34.253	0.008	0.008	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.017	0.005	32.994	0.004	0.004	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.041	0.029	38.412	0.045	0.045	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.946	-0.971	40.383	-6.776	-6.776	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.030	0.010	39.779	0.105	0.105	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.037	-0.017	37.546	0.016	0.016	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.885	0.940	40.376	7.230	7.230	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.935	-0.948	44.044	-6.847	-6.847	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.792	0.891	41.128	7.626	7.626	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.011	0.013	36.472	-0.069	-0.069	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.004	0.003	40.340	0.133	0.133	0.000	0.000	0.000	0.000
175	A	176	TYR	0	0.007	-0.004	35.855	-0.124	-0.124	0.000	0.000	0.000	0.000
176	A	177	TYR	0	-0.037	-0.049	39.375	0.130	0.130	0.000	0.000	0.000	0.000
177	A	178	PRO	0	-0.003	0.006	38.053	-0.115	-0.115	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.002	-0.022	38.859	0.168	0.168	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.006	0.018	39.118	-0.208	-0.208	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.007	-0.007	39.656	0.201	0.201	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.842	0.910	40.280	7.231	7.231	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.806	-0.883	40.989	-7.361	-7.361	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.000	0.001	43.993	-0.045	-0.045	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.018	-0.011	41.765	-0.077	-0.077	0.000	0.000	0.000	0.000
185	A	186	HIS	0	0.024	0.020	44.252	0.158	0.158	0.000	0.000	0.000	0.000
186	A	187	ASN	0	-0.002	0.013	42.984	0.237	0.237	0.000	0.000	0.000	0.000
187	A	188	GLN	0	-0.045	-0.043	43.939	-0.068	-0.068	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.013	0.003	44.045	0.085	0.085	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.773	0.863	39.853	7.172	7.172	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.072	0.027	36.862	0.151	0.151	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.022	0.016	39.735	0.129	0.129	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.783	-0.878	41.490	-6.876	-6.876	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.003	0.011	43.340	0.152	0.152	0.000	0.000	0.000	0.000
194	A	195	MET	0	-0.012	0.018	40.824	0.053	0.053	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.797	0.873	43.116	7.120	7.120	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.087	-0.061	46.513	0.142	0.142	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.011	0.007	48.250	0.142	0.142	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.874	0.919	49.011	6.228	6.228	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.010	-0.004	41.891	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	201	PHE	0	0.006	-0.003	44.261	-0.053	-0.053	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.950	-0.966	48.113	-5.808	-5.808	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.815	-0.882	47.740	-6.322	-6.322	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.063	-0.031	44.315	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	205	GLY	0	-0.011	0.012	47.928	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.057	-0.024	44.950	0.004	0.004	0.000	0.000	0.000	0.000
206	A	207	PRO	0	-0.027	-0.012	48.754	0.091	0.091	0.000	0.000	0.000	0.000
207	A	208	PRO	0	-0.004	-0.013	48.193	-0.123	-0.123	0.000	0.000	0.000	0.000
208	A	209	ILE	0	-0.035	-0.005	41.794	0.013	0.013	0.000	0.000	0.000	0.000
209	A	210	ASN	0	-0.012	-0.026	45.839	0.065	0.065	0.000	0.000	0.000	0.000
210	A	211	PRO	0	0.043	0.018	43.711	-0.107	-0.107	0.000	0.000	0.000	0.000
211	A	212	GLN	0	-0.052	-0.010	44.076	-0.081	-0.081	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.872	-0.924	45.290	-6.675	-6.675	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.810	-0.915	42.443	-7.193	-7.193	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.803	0.901	37.214	7.648	7.648	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.000	0.002	36.339	0.065	0.065	0.000	0.000	0.000	0.000
216	A	217	MET	0	-0.019	0.004	29.281	-0.144	-0.144	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.009	0.009	31.631	0.085	0.085	0.000	0.000	0.000	0.000
218	A	219	CYS	0	-0.014	0.009	26.303	-0.442	-0.442	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.074	0.009	28.971	0.197	0.197	0.000	0.000	0.000	0.000
220	A	221	SER	0	-0.004	0.002	28.471	-0.311	-0.311	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.022	-0.006	28.004	0.146	0.146	0.000	0.000	0.000	0.000
222	A	223	SER	0	0.070	0.037	30.588	0.048	0.048	0.000	0.000	0.000	0.000
223	A	224	MET	0	-0.075	-0.006	32.763	0.182	0.182	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.029	0.018	29.232	0.132	0.132	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.888	-0.931	33.405	-8.724	-8.724	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.856	-0.917	36.034	-7.174	-7.174	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.027	-0.038	35.924	0.215	0.215	0.000	0.000	0.000	0.000
228	A	229	CYS	0	-0.043	-0.026	35.267	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	230	GLU	-1	-0.889	-0.919	38.066	-6.852	-6.852	0.000	0.000	0.000	0.000
230	A	231	VAL	0	0.019	0.011	41.366	0.163	0.163	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.012	-0.015	37.786	0.120	0.120	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.838	-0.888	40.071	-7.764	-7.764	0.000	0.000	0.000	0.000
233	A	234	GLY	0	-0.036	-0.010	42.694	0.164	0.164	0.000	0.000	0.000	0.000
234	A	235	PHE	0	-0.056	-0.035	44.107	0.182	0.182	0.000	0.000	0.000	0.000
235	A	236	GLY	0	-0.016	-0.007	45.443	0.073	0.073	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.066	-0.028	39.985	-0.031	-0.031	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.844	0.920	37.044	8.379	8.379	0.000	0.000	0.000	0.000
238	A	239	ILE	0	0.027	0.019	33.141	-0.136	-0.136	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.023	-0.030	31.688	0.026	0.026	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.046	-0.022	32.974	-0.067	-0.067	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.891	0.932	28.481	9.841	9.841	0.000	0.000	0.000	0.000
242	A	243	MET	0	0.015	0.012	21.733	-0.068	-0.068	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.027	-0.014	27.074	-0.136	-0.136	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.961	-0.977	28.301	-9.142	-9.142	0.000	0.000	0.000	0.000
245	A	246	PRO	0	0.027	0.029	31.928	0.013	0.013	0.000	0.000	0.000	0.000
246	A	247	GLY	0	-0.032	-0.030	34.252	0.238	0.238	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.810	-0.889	36.344	-7.802	-7.802	0.000	0.000	0.000	0.000
248	A	249	TYR	0	-0.070	-0.083	34.713	-0.163	-0.163	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.015	0.022	29.424	-0.069	-0.069	0.000	0.000	0.000	0.000
250	A	251	ILE	0	0.018	-0.002	29.648	0.109	0.109	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.821	-0.916	23.253	-13.387	-13.387	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.930	0.966	23.071	12.113	12.113	0.000	0.000	0.000	0.000
253	A	254	ALA	0	0.035	0.020	23.965	-0.469	-0.469	0.000	0.000	0.000	0.000
254	A	255	PHE	0	-0.063	-0.037	23.041	-0.336	-0.336	0.000	0.000	0.000	0.000
255	A	256	VAL	0	-0.068	-0.041	21.925	0.197	0.197	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.964	-0.979	24.377	-10.554	-10.554	0.000	0.000	0.000	0.000
257	A	258	LYS	0	0.047	0.031	19.225	2.530	2.530	0.000	0.000	0.000	0.000

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