FMO DATABASE

FMODB ID: 6Z44Z

Calculation Name: 1B5T-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin-adenine dinucleotide | mercury (ii) ion

Ligand 3-letter code: FAD | HG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1B5T

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEZ1

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	275
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3823390.906494
FMO2-HF: Nuclear repulsion	3715001.167074
FMO2-HF: Total energy	-108389.739421
FMO2-MP2: Total energy	-108704.097469

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:21:GLY)

Summations of interaction energy for fragment #1(A:21:GLY)

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.
-53.648	-48.889	0.497	-2.549	-2.707	-0.021

Interaction energy analysis for fragmet #1(A:21:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.889 / q_NPA : 0.933

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	23	ILE	0	0.020	0.003	2.979	6.037	8.284	0.046	-1.005	-1.288	-0.006
4	A	24	ASN	0	-0.043	-0.018	3.847	-12.376	-12.086	0.001	-0.181	-0.110	-0.001
271	A	291	GLY	0	-0.037	-0.009	4.434	-8.687	-8.614	-0.001	-0.019	-0.052	0.000
272	A	292	VAL	0	-0.087	-0.039	2.631	-22.139	-20.032	0.452	-1.335	-1.225	-0.014
273	A	293	ARG	1	0.887	0.923	4.516	44.454	44.496	-0.001	-0.009	-0.032	0.000
5	A	25	VAL	0	0.024	0.002	6.517	2.511	2.511	0.000	0.000	0.000	0.000
6	A	26	SER	0	0.022	0.031	8.780	1.295	1.295	0.000	0.000	0.000	0.000
7	A	27	PHE	0	0.009	-0.006	10.597	0.583	0.583	0.000	0.000	0.000	0.000
8	A	28	GLU	-1	-0.792	-0.872	15.131	-14.451	-14.451	0.000	0.000	0.000	0.000
9	A	29	PHE	0	0.003	0.009	17.262	0.070	0.070	0.000	0.000	0.000	0.000
10	A	30	PHE	0	0.004	-0.003	21.814	0.351	0.351	0.000	0.000	0.000	0.000
11	A	31	PRO	0	0.063	0.029	25.599	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	32	PRO	0	-0.053	-0.004	27.636	0.231	0.231	0.000	0.000	0.000	0.000
13	A	33	ARG	1	0.954	0.948	29.885	10.486	10.486	0.000	0.000	0.000	0.000
14	A	34	THR	0	-0.013	-0.019	32.810	0.184	0.184	0.000	0.000	0.000	0.000
15	A	35	SER	0	0.056	0.033	32.538	-0.406	-0.406	0.000	0.000	0.000	0.000
16	A	36	GLU	-1	-0.790	-0.895	31.674	-9.562	-9.562	0.000	0.000	0.000	0.000
17	A	37	MET	0	-0.067	-0.008	29.134	-0.530	-0.530	0.000	0.000	0.000	0.000
18	A	38	GLU	-1	-0.766	-0.853	27.694	-10.916	-10.916	0.000	0.000	0.000	0.000
19	A	39	GLN	0	0.012	0.002	27.158	-0.762	-0.762	0.000	0.000	0.000	0.000
20	A	40	THR	0	-0.089	-0.055	25.004	-0.457	-0.457	0.000	0.000	0.000	0.000
21	A	41	LEU	0	-0.012	0.002	22.315	-0.630	-0.630	0.000	0.000	0.000	0.000
22	A	42	TRP	0	-0.010	-0.008	22.289	-0.970	-0.970	0.000	0.000	0.000	0.000
23	A	43	ASN	0	0.021	0.017	22.005	-0.611	-0.611	0.000	0.000	0.000	0.000
24	A	44	SER	0	-0.042	-0.041	19.583	-0.907	-0.907	0.000	0.000	0.000	0.000
25	A	45	ILE	0	0.008	0.011	17.870	-1.227	-1.227	0.000	0.000	0.000	0.000
26	A	46	ASP	-1	-0.766	-0.843	17.157	-15.732	-15.732	0.000	0.000	0.000	0.000
27	A	47	ARG	1	0.828	0.910	15.940	17.589	17.589	0.000	0.000	0.000	0.000
28	A	48	LEU	0	-0.031	-0.020	13.598	-1.413	-1.413	0.000	0.000	0.000	0.000
29	A	49	SER	0	-0.020	-0.012	12.342	-2.239	-2.239	0.000	0.000	0.000	0.000
30	A	50	SER	0	-0.020	-0.021	12.247	-2.071	-2.071	0.000	0.000	0.000	0.000
31	A	51	LEU	0	-0.029	-0.021	8.396	-1.227	-1.227	0.000	0.000	0.000	0.000
32	A	52	LYS	1	0.802	0.907	7.224	24.706	24.706	0.000	0.000	0.000	0.000
33	A	53	PRO	0	-0.030	-0.003	7.919	-3.086	-3.086	0.000	0.000	0.000	0.000
34	A	54	LYS	1	0.880	0.938	8.375	34.578	34.578	0.000	0.000	0.000	0.000
35	A	55	PHE	0	0.021	0.009	10.270	1.600	1.600	0.000	0.000	0.000	0.000
36	A	56	VAL	0	-0.037	-0.012	13.575	-1.104	-1.104	0.000	0.000	0.000	0.000
37	A	57	SER	0	-0.008	-0.017	16.168	0.330	0.330	0.000	0.000	0.000	0.000
38	A	58	VAL	0	-0.027	-0.009	19.456	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	59	THR	0	0.011	-0.003	22.933	0.505	0.505	0.000	0.000	0.000	0.000
40	A	60	TYR	0	0.011	-0.004	25.462	0.199	0.199	0.000	0.000	0.000	0.000
41	A	61	GLY	0	0.029	0.023	28.921	0.080	0.080	0.000	0.000	0.000	0.000
42	A	62	ALA	0	0.013	0.017	32.059	0.059	0.059	0.000	0.000	0.000	0.000
43	A	63	ASN	0	-0.018	-0.023	35.592	0.324	0.324	0.000	0.000	0.000	0.000
44	A	64	SER	0	0.046	0.006	36.085	-0.303	-0.303	0.000	0.000	0.000	0.000
45	A	65	GLY	0	0.060	0.034	36.371	-0.151	-0.151	0.000	0.000	0.000	0.000
46	A	66	GLU	-1	-0.905	-0.952	32.482	-9.752	-9.752	0.000	0.000	0.000	0.000
47	A	67	ARG	1	0.835	0.915	31.727	8.774	8.774	0.000	0.000	0.000	0.000
48	A	68	ASP	-1	-0.877	-0.916	31.817	-9.538	-9.538	0.000	0.000	0.000	0.000
49	A	69	ARG	1	0.827	0.889	30.208	9.833	9.833	0.000	0.000	0.000	0.000
50	A	70	THR	0	0.008	-0.023	26.545	-0.228	-0.228	0.000	0.000	0.000	0.000
51	A	71	HIS	0	-0.023	-0.020	27.168	-0.511	-0.511	0.000	0.000	0.000	0.000
52	A	72	SER	0	-0.046	-0.024	28.155	-0.293	-0.293	0.000	0.000	0.000	0.000
53	A	73	ILE	0	-0.008	-0.005	23.703	-0.235	-0.235	0.000	0.000	0.000	0.000
54	A	74	ILE	0	0.006	0.007	22.206	-0.548	-0.548	0.000	0.000	0.000	0.000
55	A	75	LYS	1	0.871	0.919	23.693	10.569	10.569	0.000	0.000	0.000	0.000
56	A	76	GLY	0	0.034	0.014	25.186	-0.200	-0.200	0.000	0.000	0.000	0.000
57	A	77	ILE	0	-0.016	-0.022	19.069	-0.327	-0.327	0.000	0.000	0.000	0.000
58	A	78	LYS	1	0.907	0.988	20.066	14.089	14.089	0.000	0.000	0.000	0.000
59	A	79	ASP	-1	-0.843	-0.907	21.970	-11.972	-11.972	0.000	0.000	0.000	0.000
60	A	80	ARG	1	0.773	0.861	22.011	13.234	13.234	0.000	0.000	0.000	0.000
61	A	81	THR	0	-0.051	-0.056	17.377	-0.631	-0.631	0.000	0.000	0.000	0.000
62	A	82	GLY	0	0.019	0.023	17.602	-0.867	-0.867	0.000	0.000	0.000	0.000
63	A	83	LEU	0	-0.061	-0.026	13.275	-0.736	-0.736	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.833	-0.924	15.211	-16.464	-16.464	0.000	0.000	0.000	0.000
65	A	85	ALA	0	-0.027	-0.021	16.439	-0.713	-0.713	0.000	0.000	0.000	0.000
66	A	86	ALA	0	0.038	0.025	19.196	0.715	0.715	0.000	0.000	0.000	0.000
67	A	87	PRO	0	0.005	0.004	20.887	-0.167	-0.167	0.000	0.000	0.000	0.000
68	A	88	HIS	0	-0.002	0.004	22.110	-0.757	-0.757	0.000	0.000	0.000	0.000
69	A	89	LEU	0	0.022	0.014	25.486	0.322	0.322	0.000	0.000	0.000	0.000
70	A	90	THR	0	-0.046	-0.026	28.887	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	91	CYS	0	0.006	0.010	31.746	0.025	0.025	0.000	0.000	0.000	0.000
72	A	92	ILE	0	-0.028	0.006	34.743	0.274	0.274	0.000	0.000	0.000	0.000
73	A	93	ASP	-1	-0.902	-0.944	36.842	-8.208	-8.208	0.000	0.000	0.000	0.000
74	A	94	ALA	0	-0.001	0.002	37.013	-0.065	-0.065	0.000	0.000	0.000	0.000
75	A	95	THR	0	-0.034	-0.041	39.041	0.038	0.038	0.000	0.000	0.000	0.000
76	A	96	PRO	0	0.024	-0.012	38.454	-0.195	-0.195	0.000	0.000	0.000	0.000
77	A	97	ASP	-1	-0.832	-0.918	38.219	-7.939	-7.939	0.000	0.000	0.000	0.000
78	A	98	GLU	-1	-0.819	-0.859	38.404	-8.042	-8.042	0.000	0.000	0.000	0.000
79	A	99	LEU	0	-0.002	0.001	33.622	-0.271	-0.271	0.000	0.000	0.000	0.000
80	A	100	ARG	1	0.843	0.909	34.038	8.019	8.019	0.000	0.000	0.000	0.000
81	A	101	THR	0	-0.065	-0.028	35.248	-0.085	-0.085	0.000	0.000	0.000	0.000
82	A	102	ILE	0	0.025	0.013	31.293	-0.199	-0.199	0.000	0.000	0.000	0.000
83	A	103	ALA	0	0.004	0.012	30.351	-0.336	-0.336	0.000	0.000	0.000	0.000
84	A	104	ARG	1	0.970	0.983	30.491	8.525	8.525	0.000	0.000	0.000	0.000
85	A	105	ASP	-1	-0.861	-0.935	32.214	-9.216	-9.216	0.000	0.000	0.000	0.000
86	A	106	TYR	0	-0.028	-0.026	27.408	-0.328	-0.328	0.000	0.000	0.000	0.000
87	A	107	TRP	0	0.030	0.016	25.859	-0.432	-0.432	0.000	0.000	0.000	0.000
88	A	108	ASN	0	-0.018	-0.015	28.489	-0.309	-0.309	0.000	0.000	0.000	0.000
89	A	109	ASN	0	-0.082	-0.042	28.830	0.033	0.033	0.000	0.000	0.000	0.000
90	A	110	GLY	0	-0.004	0.007	25.603	-0.341	-0.341	0.000	0.000	0.000	0.000
91	A	111	ILE	0	-0.106	-0.035	22.858	-0.773	-0.773	0.000	0.000	0.000	0.000
92	A	112	ARG	1	0.884	0.927	22.516	12.471	12.471	0.000	0.000	0.000	0.000
93	A	113	HIS	0	0.006	0.028	16.955	0.172	0.172	0.000	0.000	0.000	0.000
94	A	114	ILE	0	0.021	0.008	21.590	0.119	0.119	0.000	0.000	0.000	0.000
95	A	115	VAL	0	-0.013	-0.004	20.718	-0.299	-0.299	0.000	0.000	0.000	0.000
96	A	116	ALA	0	0.016	0.018	23.427	0.526	0.526	0.000	0.000	0.000	0.000
97	A	117	LEU	0	-0.041	-0.032	24.948	-0.113	-0.113	0.000	0.000	0.000	0.000
98	A	118	ARG	1	0.844	0.895	28.694	9.395	9.395	0.000	0.000	0.000	0.000
99	A	119	GLY	0	0.032	0.003	31.101	0.203	0.203	0.000	0.000	0.000	0.000
100	A	120	ASP	-1	-0.923	-0.961	31.077	-10.200	-10.200	0.000	0.000	0.000	0.000
101	A	121	LEU	0	-0.004	-0.010	33.765	0.128	0.128	0.000	0.000	0.000	0.000
102	A	122	PRO	0	0.020	0.020	37.561	0.009	0.009	0.000	0.000	0.000	0.000
103	A	123	PRO	0	-0.013	-0.009	39.801	0.129	0.129	0.000	0.000	0.000	0.000
104	A	124	GLY	0	0.013	-0.006	42.728	0.171	0.171	0.000	0.000	0.000	0.000
105	A	125	SER	0	-0.056	-0.029	45.343	0.038	0.038	0.000	0.000	0.000	0.000
106	A	126	GLY	0	0.044	0.018	43.689	0.065	0.065	0.000	0.000	0.000	0.000
107	A	127	LYS	1	0.785	0.890	42.960	7.110	7.110	0.000	0.000	0.000	0.000
108	A	128	PRO	0	0.010	0.010	38.947	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	129	GLU	-1	-0.774	-0.881	40.682	-7.314	-7.314	0.000	0.000	0.000	0.000
110	A	130	MET	0	-0.019	0.006	35.363	0.056	0.056	0.000	0.000	0.000	0.000
111	A	131	TYR	0	-0.060	-0.049	34.537	-0.234	-0.234	0.000	0.000	0.000	0.000
112	A	132	ALA	0	0.032	-0.004	29.520	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	133	SER	0	-0.004	0.005	31.004	-0.249	-0.249	0.000	0.000	0.000	0.000
114	A	134	ASP	-1	-0.801	-0.885	32.387	-8.916	-8.916	0.000	0.000	0.000	0.000
115	A	135	LEU	0	-0.002	0.002	30.158	0.051	0.051	0.000	0.000	0.000	0.000
116	A	136	VAL	0	-0.044	-0.025	27.460	-0.131	-0.131	0.000	0.000	0.000	0.000
117	A	137	THR	0	0.013	-0.006	29.973	-0.080	-0.080	0.000	0.000	0.000	0.000
118	A	138	LEU	0	-0.029	-0.004	33.035	0.024	0.024	0.000	0.000	0.000	0.000
119	A	139	LEU	0	-0.028	-0.021	27.629	0.039	0.039	0.000	0.000	0.000	0.000
120	A	140	LYS	1	0.853	0.910	25.262	12.383	12.383	0.000	0.000	0.000	0.000
121	A	141	GLU	-1	-0.917	-0.953	30.938	-8.522	-8.522	0.000	0.000	0.000	0.000
122	A	142	VAL	0	-0.126	-0.047	32.017	0.255	0.255	0.000	0.000	0.000	0.000
123	A	143	ALA	0	-0.012	-0.016	29.454	0.124	0.124	0.000	0.000	0.000	0.000
124	A	144	ASP	-1	-0.863	-0.915	26.496	-12.328	-12.328	0.000	0.000	0.000	0.000
125	A	145	PHE	0	-0.050	-0.027	24.816	-0.506	-0.506	0.000	0.000	0.000	0.000
126	A	146	ASP	-1	-0.897	-0.933	19.158	-16.573	-16.573	0.000	0.000	0.000	0.000
127	A	147	ILE	0	-0.025	-0.029	21.879	0.184	0.184	0.000	0.000	0.000	0.000
128	A	148	SER	0	-0.015	-0.017	19.231	-0.606	-0.606	0.000	0.000	0.000	0.000
129	A	149	VAL	0	-0.011	-0.009	21.447	0.676	0.676	0.000	0.000	0.000	0.000
130	A	150	ALA	0	0.018	0.021	22.443	-0.508	-0.508	0.000	0.000	0.000	0.000
131	A	151	ALA	0	-0.001	-0.006	22.330	0.547	0.547	0.000	0.000	0.000	0.000
132	A	152	TYR	0	0.033	0.005	23.798	-0.387	-0.387	0.000	0.000	0.000	0.000
133	A	153	PRO	0	0.002	0.001	21.996	0.422	0.422	0.000	0.000	0.000	0.000
134	A	154	GLU	-1	-0.872	-0.936	24.942	-11.525	-11.525	0.000	0.000	0.000	0.000
135	A	155	VAL	0	-0.053	-0.028	28.241	0.467	0.467	0.000	0.000	0.000	0.000
136	A	156	HIS	0	0.016	0.018	29.934	0.149	0.149	0.000	0.000	0.000	0.000
137	A	157	PRO	0	0.021	-0.005	31.286	0.265	0.265	0.000	0.000	0.000	0.000
138	A	158	GLU	-1	-0.803	-0.875	34.401	-8.630	-8.630	0.000	0.000	0.000	0.000
139	A	159	ALA	0	-0.043	-0.004	33.903	0.219	0.219	0.000	0.000	0.000	0.000
140	A	160	LYS	1	0.942	0.966	35.927	8.110	8.110	0.000	0.000	0.000	0.000
141	A	161	SER	0	-0.009	-0.020	36.868	0.250	0.250	0.000	0.000	0.000	0.000
142	A	162	ALA	0	0.087	0.042	32.213	-0.104	-0.104	0.000	0.000	0.000	0.000
143	A	163	GLN	0	0.005	-0.009	32.449	-0.459	-0.459	0.000	0.000	0.000	0.000
144	A	164	ALA	0	-0.024	-0.010	33.978	-0.063	-0.063	0.000	0.000	0.000	0.000
145	A	165	ASP	-1	-0.798	-0.910	30.168	-10.663	-10.663	0.000	0.000	0.000	0.000
146	A	166	LEU	0	-0.011	0.005	27.310	-0.242	-0.242	0.000	0.000	0.000	0.000
147	A	167	LEU	0	0.027	0.003	29.373	-0.203	-0.203	0.000	0.000	0.000	0.000
148	A	168	ASN	0	-0.062	-0.025	31.119	0.129	0.129	0.000	0.000	0.000	0.000
149	A	169	LEU	0	-0.025	-0.014	23.639	-0.108	-0.108	0.000	0.000	0.000	0.000
150	A	170	LYS	1	0.884	0.937	27.606	10.421	10.421	0.000	0.000	0.000	0.000
151	A	171	ARG	1	0.945	0.983	28.908	9.349	9.349	0.000	0.000	0.000	0.000
152	A	172	LYS	1	0.876	0.943	27.061	11.829	11.829	0.000	0.000	0.000	0.000
153	A	173	VAL	0	0.015	0.016	24.250	-0.124	-0.124	0.000	0.000	0.000	0.000
154	A	174	ASP	-1	-0.829	-0.907	26.779	-10.588	-10.588	0.000	0.000	0.000	0.000
155	A	175	ALA	0	-0.056	-0.025	30.101	0.174	0.174	0.000	0.000	0.000	0.000
156	A	176	GLY	0	0.012	0.006	27.703	0.150	0.150	0.000	0.000	0.000	0.000
157	A	177	ALA	0	-0.055	-0.025	24.146	-0.344	-0.344	0.000	0.000	0.000	0.000
158	A	178	ASN	0	0.049	0.022	19.915	0.455	0.455	0.000	0.000	0.000	0.000
159	A	179	ARG	1	0.926	0.961	14.613	18.581	18.581	0.000	0.000	0.000	0.000
160	A	180	ALA	0	0.006	0.015	19.243	0.761	0.761	0.000	0.000	0.000	0.000
161	A	181	ILE	0	0.005	0.003	17.178	-1.239	-1.239	0.000	0.000	0.000	0.000
162	A	182	THR	0	-0.013	-0.020	18.585	0.686	0.686	0.000	0.000	0.000	0.000
163	A	183	GLN	0	0.043	0.038	20.297	-0.773	-0.773	0.000	0.000	0.000	0.000
164	A	184	PHE	0	-0.013	-0.001	20.670	-0.608	-0.608	0.000	0.000	0.000	0.000
165	A	185	PHE	0	0.014	0.004	17.338	0.593	0.593	0.000	0.000	0.000	0.000
166	A	186	PHE	0	0.015	-0.018	21.400	-0.444	-0.444	0.000	0.000	0.000	0.000
167	A	187	ASP	-1	-0.863	-0.928	23.427	-11.978	-11.978	0.000	0.000	0.000	0.000
168	A	188	VAL	0	0.025	-0.006	18.944	-0.189	-0.189	0.000	0.000	0.000	0.000
169	A	189	GLU	-1	-0.835	-0.913	21.273	-13.595	-13.595	0.000	0.000	0.000	0.000
170	A	190	SER	0	-0.083	-0.047	23.907	0.390	0.390	0.000	0.000	0.000	0.000
171	A	191	TYR	0	-0.018	-0.020	15.965	0.057	0.057	0.000	0.000	0.000	0.000
172	A	192	LEU	0	0.021	0.016	18.027	-0.224	-0.224	0.000	0.000	0.000	0.000
173	A	193	ARG	1	0.983	0.989	21.218	11.763	11.763	0.000	0.000	0.000	0.000
174	A	194	PHE	0	-0.021	-0.006	22.607	0.406	0.406	0.000	0.000	0.000	0.000
175	A	195	ARG	1	0.956	0.971	15.726	18.383	18.383	0.000	0.000	0.000	0.000
176	A	196	ASP	-1	-0.861	-0.925	21.581	-13.849	-13.849	0.000	0.000	0.000	0.000
177	A	197	ARG	1	0.888	0.938	24.087	11.025	11.025	0.000	0.000	0.000	0.000
178	A	198	CYS	0	-0.034	-0.016	22.980	0.407	0.407	0.000	0.000	0.000	0.000
179	A	199	VAL	0	0.067	0.044	22.244	0.341	0.341	0.000	0.000	0.000	0.000
180	A	200	SER	0	-0.079	-0.052	25.040	0.542	0.542	0.000	0.000	0.000	0.000
181	A	201	ALA	0	-0.081	-0.031	27.922	0.515	0.515	0.000	0.000	0.000	0.000
182	A	202	GLY	0	-0.026	-0.014	27.983	0.258	0.258	0.000	0.000	0.000	0.000
183	A	203	ILE	0	-0.083	-0.048	23.162	0.126	0.126	0.000	0.000	0.000	0.000
184	A	204	ASP	-1	-0.887	-0.947	22.948	-13.671	-13.671	0.000	0.000	0.000	0.000
185	A	205	VAL	0	-0.043	-0.003	19.968	-0.795	-0.795	0.000	0.000	0.000	0.000
186	A	206	GLU	-1	-0.921	-0.956	13.776	-20.580	-20.580	0.000	0.000	0.000	0.000
187	A	207	ILE	0	-0.032	-0.024	17.163	0.529	0.529	0.000	0.000	0.000	0.000
188	A	208	ILE	0	0.016	0.014	12.866	-0.882	-0.882	0.000	0.000	0.000	0.000
189	A	209	PRO	0	-0.019	0.002	13.408	1.352	1.352	0.000	0.000	0.000	0.000
190	A	210	GLY	0	0.021	0.003	14.973	-1.257	-1.257	0.000	0.000	0.000	0.000
191	A	211	ILE	0	-0.041	-0.028	13.709	0.585	0.585	0.000	0.000	0.000	0.000
192	A	212	LEU	0	0.033	0.012	16.982	-0.068	-0.068	0.000	0.000	0.000	0.000
193	A	213	PRO	0	-0.018	-0.012	16.814	0.442	0.442	0.000	0.000	0.000	0.000
194	A	214	VAL	0	-0.003	0.007	19.613	0.543	0.543	0.000	0.000	0.000	0.000
195	A	215	SER	0	0.071	0.031	23.310	0.126	0.126	0.000	0.000	0.000	0.000
196	A	216	ASN	0	-0.007	-0.004	25.011	0.703	0.703	0.000	0.000	0.000	0.000
197	A	217	PHE	0	0.093	0.045	28.134	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	218	LYS	1	0.895	0.935	29.234	9.052	9.052	0.000	0.000	0.000	0.000
199	A	219	GLN	0	-0.022	-0.005	28.430	0.134	0.134	0.000	0.000	0.000	0.000
200	A	220	ALA	0	0.024	0.009	26.323	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	221	LYS	1	0.866	0.924	27.954	9.118	9.118	0.000	0.000	0.000	0.000
202	A	222	LYS	1	0.921	0.964	31.063	8.965	8.965	0.000	0.000	0.000	0.000
203	A	223	PHE	0	0.047	0.009	26.822	0.141	0.141	0.000	0.000	0.000	0.000
204	A	224	ALA	0	0.009	0.030	28.626	0.035	0.035	0.000	0.000	0.000	0.000
205	A	225	ASP	-1	-0.841	-0.916	29.867	-9.104	-9.104	0.000	0.000	0.000	0.000
206	A	226	MET	0	-0.085	-0.033	32.099	0.233	0.233	0.000	0.000	0.000	0.000
207	A	227	THR	0	-0.047	-0.053	28.282	-0.119	-0.119	0.000	0.000	0.000	0.000
208	A	228	ASN	0	-0.073	-0.032	29.952	0.054	0.054	0.000	0.000	0.000	0.000
209	A	229	VAL	0	-0.006	0.029	25.513	-0.168	-0.168	0.000	0.000	0.000	0.000
210	A	230	ARG	1	0.912	0.945	28.482	10.788	10.788	0.000	0.000	0.000	0.000
211	A	231	ILE	0	0.015	0.000	27.674	-0.387	-0.387	0.000	0.000	0.000	0.000
212	A	232	PRO	0	-0.030	-0.015	26.107	0.451	0.451	0.000	0.000	0.000	0.000
213	A	233	ALA	0	0.018	0.007	29.371	0.014	0.014	0.000	0.000	0.000	0.000
214	A	234	TRP	0	0.089	0.036	23.312	0.127	0.127	0.000	0.000	0.000	0.000
215	A	235	MET	0	-0.020	0.005	24.842	-0.149	-0.149	0.000	0.000	0.000	0.000
216	A	236	ALA	0	-0.006	-0.016	28.084	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	237	GLN	0	-0.010	-0.016	31.385	-0.048	-0.048	0.000	0.000	0.000	0.000
218	A	238	MET	0	-0.031	-0.010	25.514	0.165	0.165	0.000	0.000	0.000	0.000
219	A	239	PHE	0	-0.041	-0.036	24.808	-0.211	-0.211	0.000	0.000	0.000	0.000
220	A	240	ASP	-1	-0.903	-0.943	30.613	-8.512	-8.512	0.000	0.000	0.000	0.000
221	A	241	GLY	0	0.015	0.017	34.434	-0.042	-0.042	0.000	0.000	0.000	0.000
222	A	242	LEU	0	-0.020	-0.002	29.969	0.013	0.013	0.000	0.000	0.000	0.000
223	A	243	ASP	-1	-0.831	-0.896	32.844	-9.184	-9.184	0.000	0.000	0.000	0.000
224	A	244	ASP	-1	-0.916	-0.960	34.051	-8.688	-8.688	0.000	0.000	0.000	0.000
225	A	245	ASP	-1	-0.824	-0.875	31.550	-10.184	-10.184	0.000	0.000	0.000	0.000
226	A	246	ALA	0	-0.034	-0.037	29.513	-0.331	-0.331	0.000	0.000	0.000	0.000
227	A	247	GLU	-1	-0.853	-0.911	26.850	-12.660	-12.660	0.000	0.000	0.000	0.000
228	A	248	THR	0	-0.009	-0.040	26.629	-0.675	-0.675	0.000	0.000	0.000	0.000
229	A	249	ARG	1	0.809	0.897	26.883	10.025	10.025	0.000	0.000	0.000	0.000
230	A	250	LYS	1	0.852	0.919	22.518	12.497	12.497	0.000	0.000	0.000	0.000
231	A	251	LEU	0	-0.022	-0.007	22.292	-0.870	-0.870	0.000	0.000	0.000	0.000
232	A	252	VAL	0	0.014	0.014	22.231	-0.694	-0.694	0.000	0.000	0.000	0.000
233	A	253	GLY	0	0.026	0.009	22.323	-0.365	-0.365	0.000	0.000	0.000	0.000
234	A	254	ALA	0	-0.058	-0.030	18.238	-0.766	-0.766	0.000	0.000	0.000	0.000
235	A	255	ASN	0	0.011	0.011	17.771	-1.203	-1.203	0.000	0.000	0.000	0.000
236	A	256	ILE	0	0.017	0.009	18.710	-0.644	-0.644	0.000	0.000	0.000	0.000
237	A	257	ALA	0	-0.001	-0.001	16.719	-0.425	-0.425	0.000	0.000	0.000	0.000
238	A	258	MET	0	-0.046	-0.021	13.889	-1.083	-1.083	0.000	0.000	0.000	0.000
239	A	259	ASP	-1	-0.844	-0.913	14.342	-18.053	-18.053	0.000	0.000	0.000	0.000
240	A	260	MET	0	-0.017	0.001	16.327	-0.269	-0.269	0.000	0.000	0.000	0.000
241	A	261	VAL	0	0.023	0.008	10.564	-0.483	-0.483	0.000	0.000	0.000	0.000
242	A	262	LYS	1	0.887	0.950	11.742	17.620	17.620	0.000	0.000	0.000	0.000
243	A	263	ILE	0	-0.043	-0.007	12.913	-0.212	-0.212	0.000	0.000	0.000	0.000
244	A	264	LEU	0	0.022	0.013	13.104	-0.248	-0.248	0.000	0.000	0.000	0.000
245	A	265	SER	0	-0.002	-0.020	8.986	-1.645	-1.645	0.000	0.000	0.000	0.000
246	A	266	ARG	1	0.810	0.897	10.737	18.811	18.811	0.000	0.000	0.000	0.000
247	A	267	GLU	-1	-0.909	-0.941	13.481	-16.798	-16.798	0.000	0.000	0.000	0.000
248	A	268	GLY	0	0.010	0.007	11.957	0.759	0.759	0.000	0.000	0.000	0.000
249	A	269	VAL	0	-0.027	-0.003	10.814	-0.973	-0.973	0.000	0.000	0.000	0.000
250	A	270	LYS	1	0.898	0.940	6.946	35.062	35.062	0.000	0.000	0.000	0.000
251	A	271	ASP	-1	-0.826	-0.893	7.395	-35.419	-35.419	0.000	0.000	0.000	0.000
252	A	272	PHE	0	0.042	0.003	7.892	2.388	2.388	0.000	0.000	0.000	0.000
253	A	273	HIS	1	0.834	0.907	11.197	17.977	17.977	0.000	0.000	0.000	0.000
254	A	274	PHE	0	0.027	0.006	10.114	1.314	1.314	0.000	0.000	0.000	0.000
255	A	275	TYR	0	-0.008	-0.023	15.471	0.350	0.350	0.000	0.000	0.000	0.000
256	A	276	THR	0	-0.037	-0.041	16.721	0.628	0.628	0.000	0.000	0.000	0.000
257	A	277	LEU	0	-0.004	-0.004	19.321	0.453	0.453	0.000	0.000	0.000	0.000
258	A	278	ASN	0	0.019	0.014	21.904	0.088	0.088	0.000	0.000	0.000	0.000
259	A	279	ARG	1	0.923	0.969	21.256	12.753	12.753	0.000	0.000	0.000	0.000
260	A	280	ALA	0	0.061	0.030	17.069	-0.640	-0.640	0.000	0.000	0.000	0.000
261	A	281	GLU	-1	-0.849	-0.902	16.447	-18.894	-18.894	0.000	0.000	0.000	0.000
262	A	282	MET	0	0.008	0.006	16.405	-0.795	-0.795	0.000	0.000	0.000	0.000
263	A	283	SER	0	0.059	0.025	14.252	-0.860	-0.860	0.000	0.000	0.000	0.000
264	A	284	TYR	0	0.017	0.012	12.288	-2.316	-2.316	0.000	0.000	0.000	0.000
265	A	285	ALA	0	0.018	0.011	11.680	-2.161	-2.161	0.000	0.000	0.000	0.000
266	A	286	ILE	0	0.008	0.002	11.184	-1.240	-1.240	0.000	0.000	0.000	0.000
267	A	287	CYS	0	0.002	0.021	8.243	-2.587	-2.587	0.000	0.000	0.000	0.000
268	A	288	HIS	0	0.048	0.024	7.311	-6.675	-6.675	0.000	0.000	0.000	0.000
269	A	289	THR	0	-0.078	-0.064	8.532	-1.089	-1.089	0.000	0.000	0.000	0.000
270	A	290	LEU	0	-0.003	0.011	5.503	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	294	PRO	0	-0.026	-0.012	7.118	-1.985	-1.985	0.000	0.000	0.000	0.000
275	A	295	ALA	-1	-0.870	-0.907	8.163	-27.754	-27.754	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:GLY)