FMO DATABASE

FMODB ID: QNLYY

Calculation Name: 2A9U-A-Xray540

Preferred Name: Ubiquitin carboxyl-terminal hydrolase 8

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A9U

Chain ID: A

ChEMBL ID: CHEMBL2157854

UniProt ID: P40818

Base Structure: X-ray

Registration Date: 2025-07-08

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	262
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1089489.095613
FMO2-HF: Nuclear repulsion	1034155.32871
FMO2-HF: Total energy	-55333.766903
FMO2-MP2: Total energy	-55497.089695

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:6: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.
0.54	1.969	-0.007	-0.716	-0.705	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.099 / q_NPA : 0.030

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].
4	A	7	VAL	0	-0.030	0.105	3.990	-0.085	0.268	0.002	-0.171	-0.184	0.000
5	A	8	PRO	0	-0.012	-0.107	3.837	-0.805	0.271	-0.009	-0.545	-0.521	0.003
6	A	9	LYS	0	0.136	0.041	6.681	0.334	0.334	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.835	1.028	9.026	0.611	0.611	0.000	0.000	0.000	0.000
8	A	10	GLU	0	0.067	-0.121	9.216	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.962	-0.826	11.642	-0.212	-0.212	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.052	-0.133	12.011	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.060	0.128	14.011	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.072	-0.086	14.908	0.038	0.038	0.000	0.000	0.000	0.000
13	A	12	TYR	0	-0.063	0.085	14.424	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.110	-0.095	17.559	0.034	0.034	0.000	0.000	0.000	0.000
15	A	13	LEU	0	-0.130	0.092	18.084	0.003	0.003	0.000	0.000	0.000	0.000
16	A	14	SER	0	0.029	-0.094	19.384	0.023	0.023	0.000	0.000	0.000	0.000
17	A	14	SER	0	-0.070	0.057	20.807	0.004	0.004	0.000	0.000	0.000	0.000
18	A	15	SER	0	0.011	-0.082	19.890	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	15	SER	0	-0.016	0.098	22.773	0.003	0.003	0.000	0.000	0.000	0.000
20	A	16	SER	0	0.037	-0.075	21.914	0.011	0.011	0.000	0.000	0.000	0.000
21	A	16	SER	0	-0.012	0.077	24.309	0.005	0.005	0.000	0.000	0.000	0.000
22	A	17	LEU	0	0.171	-0.103	21.652	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	17	LEU	0	-0.029	0.165	19.652	0.003	0.003	0.000	0.000	0.000	0.000
24	A	18	LYS	0	0.094	-0.076	22.462	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	18	LYS	1	0.896	1.069	27.019	0.096	0.096	0.000	0.000	0.000	0.000
26	A	19	ASP	0	0.029	-0.142	25.380	0.006	0.006	0.000	0.000	0.000	0.000
27	A	19	ASP	-1	-0.951	-0.835	24.720	-0.157	-0.157	0.000	0.000	0.000	0.000
28	A	20	LEU	0	0.126	-0.108	21.519	0.008	0.008	0.000	0.000	0.000	0.000
29	A	20	LEU	0	-0.080	0.129	18.219	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	21	ASN	0	0.080	-0.098	22.900	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	21	ASN	0	-0.088	0.093	23.642	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	22	LYS	0	0.101	-0.051	24.905	0.002	0.002	0.000	0.000	0.000	0.000
33	A	22	LYS	1	0.853	1.034	27.588	0.121	0.121	0.000	0.000	0.000	0.000
34	A	23	LYS	0	0.009	-0.105	24.302	0.015	0.015	0.000	0.000	0.000	0.000
35	A	23	LYS	1	0.860	1.052	22.399	0.205	0.205	0.000	0.000	0.000	0.000
36	A	24	THR	0	-0.021	-0.103	24.853	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	24	THR	0	-0.060	0.060	22.876	0.001	0.001	0.000	0.000	0.000	0.000
38	A	25	GLU	0	0.084	-0.092	25.496	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	25	GLU	-1	-0.991	-0.853	29.088	-0.129	-0.129	0.000	0.000	0.000	0.000
40	A	26	VAL	0	0.031	-0.122	29.290	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	26	VAL	0	-0.041	0.131	29.068	0.001	0.001	0.000	0.000	0.000	0.000
42	A	27	LYS	0	0.039	-0.118	31.420	0.004	0.004	0.000	0.000	0.000	0.000
43	A	27	LYS	1	0.896	1.073	34.404	0.095	0.095	0.000	0.000	0.000	0.000
44	A	28	PRO	0	0.104	-0.067	34.742	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	29	GLU	0	0.019	-0.013	36.637	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	29	GLU	-1	-0.917	-0.823	37.690	-0.086	-0.086	0.000	0.000	0.000	0.000
47	A	30	LYS	0	0.019	-0.111	34.043	0.006	0.006	0.000	0.000	0.000	0.000
48	A	30	LYS	1	0.852	1.058	32.069	0.109	0.109	0.000	0.000	0.000	0.000
49	A	31	ILE	0	0.074	-0.082	32.934	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	31	ILE	0	-0.072	0.112	31.598	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	32	SER	0	0.082	-0.047	33.720	0.007	0.007	0.000	0.000	0.000	0.000
52	A	32	SER	0	-0.028	0.056	33.800	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	33	THR	0	0.083	-0.101	35.190	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	33	THR	0	-0.034	0.108	38.945	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	34	LYS	0	0.184	-0.065	34.938	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	34	LYS	1	0.854	1.072	32.397	0.092	0.092	0.000	0.000	0.000	0.000
57	A	35	SER	0	-0.055	-0.119	31.401	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	35	SER	0	-0.017	0.089	30.815	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	36	TYR	0	0.079	-0.099	31.726	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	36	TYR	0	-0.001	0.121	34.288	0.002	0.002	0.000	0.000	0.000	0.000
61	A	37	VAL	0	0.076	-0.062	34.121	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	37	VAL	0	-0.050	0.093	34.723	0.001	0.001	0.000	0.000	0.000	0.000
63	A	38	HIS	0	0.116	-0.071	30.262	0.002	0.002	0.000	0.000	0.000	0.000
64	A	38	HIS	0	-0.120	0.060	29.260	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	39	SER	0	0.009	-0.091	29.802	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	39	SER	0	-0.056	0.056	30.224	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	40	ALA	0	0.113	-0.084	30.839	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	40	ALA	0	-0.066	0.104	35.370	0.002	0.002	0.000	0.000	0.000	0.000
69	A	41	LEU	0	0.030	-0.112	32.321	0.003	0.003	0.000	0.000	0.000	0.000
70	A	41	LEU	0	-0.049	0.104	31.517	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	42	LYS	0	0.140	-0.048	28.503	0.003	0.003	0.000	0.000	0.000	0.000
72	A	42	LYS	1	0.859	1.062	23.679	0.212	0.212	0.000	0.000	0.000	0.000
73	A	43	ILE	0	0.039	-0.106	29.610	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	43	ILE	0	-0.113	0.070	30.978	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	44	PHE	0	0.151	-0.060	31.834	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	44	PHE	0	-0.089	0.087	34.507	0.001	0.001	0.000	0.000	0.000	0.000
77	A	45	LYS	0	0.145	-0.071	30.680	0.006	0.006	0.000	0.000	0.000	0.000
78	A	45	LYS	1	0.815	1.059	26.458	0.135	0.135	0.000	0.000	0.000	0.000
79	A	46	THR	0	0.086	-0.077	29.671	0.003	0.003	0.000	0.000	0.000	0.000
80	A	46	THR	0	-0.116	0.048	28.492	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	47	ALA	0	0.102	-0.083	30.416	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	47	ALA	0	-0.047	0.086	34.900	0.001	0.001	0.000	0.000	0.000	0.000
83	A	48	GLU	0	0.033	-0.090	34.112	0.003	0.003	0.000	0.000	0.000	0.000
84	A	48	GLU	-1	-0.896	-0.768	33.886	-0.080	-0.080	0.000	0.000	0.000	0.000
85	A	49	GLU	0	0.106	-0.120	30.598	0.009	0.009	0.000	0.000	0.000	0.000
86	A	49	GLU	-1	-1.001	-0.840	28.023	-0.148	-0.148	0.000	0.000	0.000	0.000
87	A	50	CYS	0	0.141	-0.105	32.091	0.003	0.003	0.000	0.000	0.000	0.000
88	A	50	CYS	0	-0.190	0.074	31.269	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	51	ARG	0	0.171	-0.048	33.432	0.002	0.002	0.000	0.000	0.000	0.000
90	A	51	ARG	1	0.756	1.018	37.188	0.077	0.077	0.000	0.000	0.000	0.000
91	A	52	LEU	0	-0.055	-0.142	35.376	0.005	0.005	0.000	0.000	0.000	0.000
92	A	52	LEU	0	-0.087	0.082	34.292	0.001	0.001	0.000	0.000	0.000	0.000
93	A	53	ASP	0	0.089	-0.089	33.238	0.006	0.006	0.000	0.000	0.000	0.000
94	A	53	ASP	-1	-0.978	-0.845	32.087	-0.111	-0.111	0.000	0.000	0.000	0.000
95	A	54	ARG	0	-0.033	-0.096	34.457	0.001	0.001	0.000	0.000	0.000	0.000
96	A	54	ARG	1	0.798	1.030	38.185	0.069	0.069	0.000	0.000	0.000	0.000
97	A	55	ASP	0	0.166	-0.090	34.544	0.006	0.006	0.000	0.000	0.000	0.000
98	A	55	ASP	-1	-0.940	-0.827	33.070	-0.113	-0.113	0.000	0.000	0.000	0.000
99	A	56	GLU	0	0.045	-0.151	36.069	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	56	GLU	-1	-0.893	-0.802	40.597	-0.067	-0.067	0.000	0.000	0.000	0.000
101	A	57	GLU	0	0.119	-0.094	37.495	0.003	0.003	0.000	0.000	0.000	0.000
102	A	57	GLU	-1	-0.902	-0.770	36.644	-0.093	-0.093	0.000	0.000	0.000	0.000
103	A	58	ARG	0	0.020	-0.116	33.322	0.000	0.000	0.000	0.000	0.000	0.000
104	A	58	ARG	1	0.931	1.085	28.046	0.146	0.146	0.000	0.000	0.000	0.000
105	A	59	ALA	0	0.108	-0.104	34.607	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	59	ALA	0	-0.040	0.127	36.420	0.001	0.001	0.000	0.000	0.000	0.000
107	A	60	TYR	0	0.011	-0.112	36.462	0.000	0.000	0.000	0.000	0.000	0.000
108	A	60	TYR	0	-0.036	0.113	39.517	0.001	0.001	0.000	0.000	0.000	0.000
109	A	61	VAL	0	0.078	-0.109	35.826	0.004	0.004	0.000	0.000	0.000	0.000
110	A	61	VAL	0	-0.116	0.103	34.170	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	62	LEU	0	0.060	-0.123	34.133	0.000	0.000	0.000	0.000	0.000	0.000
112	A	62	LEU	0	-0.100	0.108	31.150	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	63	TYR	0	0.067	-0.143	35.141	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	63	TYR	0	-0.108	0.070	38.159	0.000	0.000	0.000	0.000	0.000	0.000
115	A	64	MET	0	0.167	-0.079	38.476	0.003	0.003	0.000	0.000	0.000	0.000
116	A	64	MET	0	-0.062	0.145	39.580	0.000	0.000	0.000	0.000	0.000	0.000
117	A	65	LYS	0	0.089	-0.094	35.686	0.004	0.004	0.000	0.000	0.000	0.000
118	A	65	LYS	1	0.879	1.076	31.603	0.128	0.128	0.000	0.000	0.000	0.000
119	A	66	TYR	0	0.064	-0.105	36.739	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	66	TYR	0	-0.089	0.100	35.747	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	67	VAL	0	0.041	-0.126	37.480	0.001	0.001	0.000	0.000	0.000	0.000
122	A	67	VAL	0	-0.041	0.131	41.434	0.001	0.001	0.000	0.000	0.000	0.000
123	A	68	THR	0	0.002	-0.094	39.950	0.004	0.004	0.000	0.000	0.000	0.000
124	A	68	THR	0	-0.081	0.053	38.907	0.001	0.001	0.000	0.000	0.000	0.000
125	A	69	VAL	0	0.064	-0.104	37.066	0.003	0.003	0.000	0.000	0.000	0.000
126	A	69	VAL	0	-0.101	0.101	35.025	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	70	TYR	0	0.128	-0.106	38.375	0.001	0.001	0.000	0.000	0.000	0.000
128	A	70	TYR	0	-0.104	0.069	40.661	0.001	0.001	0.000	0.000	0.000	0.000
129	A	71	ASN	0	0.041	-0.116	41.041	0.003	0.003	0.000	0.000	0.000	0.000
130	A	71	ASN	0	-0.050	0.095	43.600	0.002	0.002	0.000	0.000	0.000	0.000
131	A	72	LEU	0	0.131	-0.068	40.846	0.005	0.005	0.000	0.000	0.000	0.000
132	A	72	LEU	0	-0.109	0.095	38.451	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	73	ILE	0	-0.006	-0.134	40.382	0.003	0.003	0.000	0.000	0.000	0.000
134	A	73	ILE	0	-0.075	0.102	38.273	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	74	LYS	0	0.086	-0.085	41.541	0.002	0.002	0.000	0.000	0.000	0.000
136	A	74	LYS	1	0.848	1.068	44.580	0.060	0.060	0.000	0.000	0.000	0.000
137	A	75	LYS	0	-0.024	-0.166	44.809	0.004	0.004	0.000	0.000	0.000	0.000
138	A	75	LYS	1	0.947	1.096	45.716	0.058	0.058	0.000	0.000	0.000	0.000
139	A	76	ARG	0	0.002	-0.126	43.448	0.003	0.003	0.000	0.000	0.000	0.000
140	A	76	ARG	1	0.794	1.058	37.719	0.082	0.082	0.000	0.000	0.000	0.000
141	A	77	PRO	0	0.023	-0.105	44.942	0.001	0.001	0.000	0.000	0.000	0.000
142	A	78	ASP	0	0.110	0.007	43.183	0.003	0.003	0.000	0.000	0.000	0.000
143	A	78	ASP	-1	-0.879	-0.801	40.975	-0.070	-0.070	0.000	0.000	0.000	0.000
144	A	79	PHE	0	0.159	-0.112	43.294	0.001	0.001	0.000	0.000	0.000	0.000
145	A	79	PHE	0	-0.095	0.105	41.447	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	80	LYS	0	0.001	-0.098	43.996	0.000	0.000	0.000	0.000	0.000	0.000
147	A	80	LYS	1	0.858	1.066	48.008	0.050	0.050	0.000	0.000	0.000	0.000
148	A	81	GLN	0	0.139	-0.081	47.408	0.002	0.002	0.000	0.000	0.000	0.000
149	A	81	GLN	0	-0.067	0.104	46.716	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	82	GLN	0	0.043	-0.074	44.219	0.003	0.003	0.000	0.000	0.000	0.000
151	A	82	GLN	0	-0.145	0.093	43.579	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	83	GLN	0	0.124	-0.114	44.262	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	83	GLN	0	-0.101	0.090	47.436	0.000	0.000	0.000	0.000	0.000	0.000
154	A	84	ASP	0	0.121	-0.143	45.415	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	84	ASP	-1	-0.958	-0.799	47.315	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	85	TYR	0	0.085	-0.072	42.791	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	85	TYR	0	-0.093	0.090	37.225	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	86	PHE	0	0.069	-0.084	40.417	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	86	PHE	0	-0.105	0.062	38.084	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	87	HIS	0	0.114	-0.085	40.875	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	87	HIS	0	-0.044	0.138	43.876	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	88	SER	0	0.011	-0.100	42.522	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	88	SER	0	-0.011	0.078	42.387	0.001	0.001	0.000	0.000	0.000	0.000
164	A	89	ILE	0	0.007	-0.099	38.143	0.001	0.001	0.000	0.000	0.000	0.000
165	A	89	ILE	0	-0.104	0.080	36.135	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	90	LEU	0	0.044	-0.100	37.521	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	90	LEU	0	-0.084	0.095	36.872	0.000	0.000	0.000	0.000	0.000	0.000
168	A	91	GLY	0	0.035	-0.053	38.885	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	92	PRO	0	0.009	-0.023	41.343	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	93	GLY	0	0.019	0.005	44.079	0.001	0.001	0.000	0.000	0.000	0.000
171	A	94	ASN	0	0.138	0.006	39.851	0.001	0.001	0.000	0.000	0.000	0.000
172	A	94	ASN	0	-0.140	0.081	38.626	0.001	0.001	0.000	0.000	0.000	0.000
173	A	95	ILE	0	0.073	-0.076	41.153	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	95	ILE	0	-0.062	0.072	41.703	0.000	0.000	0.000	0.000	0.000	0.000
175	A	96	LYS	0	0.094	-0.069	42.776	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	96	LYS	1	0.857	1.061	46.083	0.050	0.050	0.000	0.000	0.000	0.000
177	A	97	LYS	0	0.193	-0.065	42.700	0.002	0.002	0.000	0.000	0.000	0.000
178	A	97	LYS	1	0.809	1.066	40.299	0.070	0.070	0.000	0.000	0.000	0.000
179	A	98	ALA	0	0.133	-0.092	40.951	0.001	0.001	0.000	0.000	0.000	0.000
180	A	98	ALA	0	-0.115	0.087	40.151	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	99	VAL	0	0.035	-0.125	41.714	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	99	VAL	0	-0.088	0.080	44.922	0.000	0.000	0.000	0.000	0.000	0.000
183	A	100	GLU	0	0.065	-0.063	45.077	0.000	0.000	0.000	0.000	0.000	0.000
184	A	100	GLU	-1	-0.980	-0.862	46.239	-0.053	-0.053	0.000	0.000	0.000	0.000
185	A	101	GLU	0	0.059	-0.137	42.285	0.003	0.003	0.000	0.000	0.000	0.000
186	A	101	GLU	-1	-0.925	-0.794	41.192	-0.069	-0.069	0.000	0.000	0.000	0.000
187	A	102	ALA	0	0.163	-0.080	42.723	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	102	ALA	0	-0.112	0.098	42.387	0.000	0.000	0.000	0.000	0.000	0.000
189	A	103	GLU	0	0.062	-0.135	43.524	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	103	GLU	-1	-0.986	-0.834	48.379	-0.054	-0.054	0.000	0.000	0.000	0.000
191	A	104	ARG	0	0.133	-0.090	46.623	0.002	0.002	0.000	0.000	0.000	0.000
192	A	104	ARG	1	0.740	0.992	42.603	0.064	0.064	0.000	0.000	0.000	0.000
193	A	105	LEU	0	0.002	-0.138	42.819	0.003	0.003	0.000	0.000	0.000	0.000
194	A	105	LEU	0	-0.120	0.100	40.193	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	106	SER	0	0.028	-0.072	44.284	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	106	SER	0	-0.029	0.078	45.357	0.000	0.000	0.000	0.000	0.000	0.000
197	A	107	GLU	0	0.059	-0.119	45.644	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	107	GLU	-1	-0.898	-0.794	49.541	-0.052	-0.052	0.000	0.000	0.000	0.000
199	A	108	SER	0	0.076	-0.071	46.272	0.002	0.002	0.000	0.000	0.000	0.000
200	A	108	SER	0	-0.118	0.039	44.834	0.001	0.001	0.000	0.000	0.000	0.000
201	A	109	LEU	0	0.079	-0.096	43.953	0.002	0.002	0.000	0.000	0.000	0.000
202	A	109	LEU	0	-0.104	0.079	40.924	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	110	LYS	0	0.051	-0.112	45.119	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	110	LYS	1	0.784	1.029	47.674	0.055	0.055	0.000	0.000	0.000	0.000
205	A	111	LEU	0	0.092	-0.084	48.096	0.000	0.000	0.000	0.000	0.000	0.000
206	A	111	LEU	0	-0.066	0.110	49.737	0.000	0.000	0.000	0.000	0.000	0.000
207	A	112	ARG	0	0.088	-0.078	45.763	0.002	0.002	0.000	0.000	0.000	0.000
208	A	112	ARG	1	0.810	1.027	40.970	0.069	0.069	0.000	0.000	0.000	0.000
209	A	113	TYR	0	0.076	-0.098	45.576	0.000	0.000	0.000	0.000	0.000	0.000
210	A	113	TYR	0	-0.160	0.007	39.779	0.000	0.000	0.000	0.000	0.000	0.000
211	A	114	GLU	0	0.110	-0.126	46.313	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	114	GLU	-1	-1.030	-0.826	50.948	-0.046	-0.046	0.000	0.000	0.000	0.000
213	A	115	GLU	0	0.081	-0.127	49.802	0.002	0.002	0.000	0.000	0.000	0.000
214	A	115	GLU	-1	-0.916	-0.797	48.506	-0.052	-0.052	0.000	0.000	0.000	0.000
215	A	116	ALA	0	0.113	-0.065	45.985	0.003	0.003	0.000	0.000	0.000	0.000
216	A	116	ALA	0	-0.090	0.083	45.427	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	117	GLU	0	0.055	-0.091	47.487	0.000	0.000	0.000	0.000	0.000	0.000
218	A	117	GLU	-1	-0.920	-0.823	47.556	-0.057	-0.057	0.000	0.000	0.000	0.000
219	A	118	VAL	0	0.004	-0.131	49.054	0.001	0.001	0.000	0.000	0.000	0.000
220	A	118	VAL	0	-0.032	0.109	52.791	0.000	0.000	0.000	0.000	0.000	0.000
221	A	119	ARG	0	0.089	-0.103	50.694	0.002	0.002	0.000	0.000	0.000	0.000
222	A	119	ARG	1	0.766	1.029	48.413	0.048	0.048	0.000	0.000	0.000	0.000
223	A	120	LYS	0	0.144	-0.068	48.618	0.002	0.002	0.000	0.000	0.000	0.000
224	A	120	LYS	1	0.728	0.993	45.820	0.059	0.059	0.000	0.000	0.000	0.000
225	A	121	LYS	0	0.023	-0.116	49.729	0.001	0.001	0.000	0.000	0.000	0.000
226	A	121	LYS	1	0.824	1.048	51.692	0.048	0.048	0.000	0.000	0.000	0.000
227	A	122	LEU	0	0.065	-0.112	52.872	0.001	0.001	0.000	0.000	0.000	0.000
228	A	122	LEU	0	-0.064	0.108	54.398	0.000	0.000	0.000	0.000	0.000	0.000
229	A	123	GLU	0	0.136	-0.095	51.813	0.002	0.002	0.000	0.000	0.000	0.000
230	A	123	GLU	-1	-1.004	-0.835	49.485	-0.049	-0.049	0.000	0.000	0.000	0.000
231	A	124	GLU	0	0.103	-0.081	52.585	0.002	0.002	0.000	0.000	0.000	0.000
232	A	124	GLU	-1	-0.863	-0.764	51.512	-0.043	-0.043	0.000	0.000	0.000	0.000
233	A	125	LYS	0	0.060	-0.103	53.335	0.001	0.001	0.000	0.000	0.000	0.000
234	A	125	LYS	1	0.812	1.045	57.181	0.034	0.034	0.000	0.000	0.000	0.000
235	A	126	ASP	0	0.108	-0.130	56.599	0.002	0.002	0.000	0.000	0.000	0.000
236	A	126	ASP	-1	-0.971	-0.829	56.177	-0.036	-0.036	0.000	0.000	0.000	0.000
237	A	127	ARG	0	0.083	-0.105	54.375	0.002	0.002	0.000	0.000	0.000	0.000
238	A	127	ARG	1	0.711	0.987	51.846	0.040	0.040	0.000	0.000	0.000	0.000
239	A	128	GLN	0	0.032	-0.152	55.822	0.001	0.001	0.000	0.000	0.000	0.000
240	A	128	GLN	0	-0.149	0.072	54.656	0.001	0.001	0.000	0.000	0.000	0.000
241	A	129	GLU	0	0.072	-0.097	57.857	0.001	0.001	0.000	0.000	0.000	0.000
242	A	129	GLU	-1	-0.988	-0.857	60.658	-0.032	-0.032	0.000	0.000	0.000	0.000
243	A	130	GLU	0	0.111	-0.118	59.676	0.002	0.002	0.000	0.000	0.000	0.000
244	A	130	GLU	-1	-0.910	-0.792	58.655	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	131	ALA	0	0.051	-0.109	58.461	0.001	0.001	0.000	0.000	0.000	0.000
246	A	131	ALA	0	-0.096	0.096	57.500	0.000	0.000	0.000	0.000	0.000	0.000
247	A	132	GLN	0	0.050	-0.123	59.559	0.001	0.001	0.000	0.000	0.000	0.000
248	A	132	GLN	0	-0.086	0.118	62.077	0.000	0.000	0.000	0.000	0.000	0.000
249	A	133	ARG	0	0.074	-0.116	62.698	0.001	0.001	0.000	0.000	0.000	0.000
250	A	133	ARG	1	0.813	1.052	62.204	0.029	0.029	0.000	0.000	0.000	0.000
251	A	134	LEU	0	0.124	-0.114	61.869	0.001	0.001	0.000	0.000	0.000	0.000
252	A	134	LEU	0	-0.126	0.112	59.650	0.000	0.000	0.000	0.000	0.000	0.000
253	A	135	GLN	0	0.064	-0.102	63.098	0.001	0.001	0.000	0.000	0.000	0.000
254	A	135	GLN	0	-0.063	0.108	62.619	0.000	0.000	0.000	0.000	0.000	0.000
255	A	136	GLN	0	0.063	-0.102	64.337	0.001	0.001	0.000	0.000	0.000	0.000
256	A	136	GLN	0	-0.098	0.091	67.282	0.000	0.000	0.000	0.000	0.000	0.000
257	A	137	LYS	0	0.107	-0.076	67.314	0.001	0.001	0.000	0.000	0.000	0.000
258	A	137	LYS	1	0.893	1.061	67.330	0.022	0.022	0.000	0.000	0.000	0.000
259	A	138	ARG	0	-0.013	-0.102	67.261	0.001	0.001	0.000	0.000	0.000	0.000
260	A	138	ARG	1	0.799	1.005	63.009	0.024	0.024	0.000	0.000	0.000	0.000
261	A	139	GLN	0	-0.025	-0.083	68.487	0.001	0.001	0.000	0.000	0.000	0.000
262	A	139	GLN	0	-0.016	0.005	67.637	0.000	0.000	0.000	0.000	0.000	0.000

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