FMO DATABASE

FMODB ID: YYQ62

Calculation Name: 4CBV-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CBV

Chain ID: A

ChEMBL ID:

UniProt ID: Q79CK7

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3470723.519955
FMO2-HF: Nuclear repulsion	3366696.114886
FMO2-HF: Total energy	-104027.405069
FMO2-MP2: Total energy	-104335.844649

3D Structure

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:1:MET )

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

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.
-18.708	-12.036	18.364	-9.07	-15.965	-0.053

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.014

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	3	VAL	0	0.003	0.019	3.303	-3.874	-1.140	0.116	-1.237	-1.612	0.001
4	A	4	LEU	0	-0.012	-0.014	4.791	0.905	0.990	0.000	-0.012	-0.072	0.000
5	A	5	ILE	0	-0.009	0.000	8.349	0.025	0.025	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.018	0.000	10.399	0.107	0.107	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.803	-0.920	13.927	-0.311	-0.311	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.882	-0.957	16.253	-0.214	-0.214	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.044	0.002	19.377	0.029	0.029	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.044	0.000	18.748	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.942	-0.969	19.165	-0.151	-0.151	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.035	-0.005	16.810	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.077	-0.015	14.882	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.070	0.025	14.329	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.752	0.885	15.515	0.183	0.183	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.030	0.005	9.138	0.022	0.022	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.841	-0.934	10.637	-0.412	-0.412	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.909	0.976	11.626	0.138	0.138	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.054	-0.030	10.811	0.034	0.034	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.028	-0.002	6.071	0.061	0.061	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.851	-0.903	7.836	-0.279	-0.279	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.949	-0.995	10.113	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.060	0.029	7.448	0.056	0.056	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.082	-0.016	5.982	0.129	0.129	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.890	0.947	7.672	0.035	0.035	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.897	-0.945	11.219	0.095	0.095	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.081	-0.075	8.375	0.097	0.097	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.056	-0.025	9.802	0.041	0.041	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.031	0.019	4.314	-0.241	0.121	0.014	-0.069	-0.306	0.000
30	A	30	PRO	0	-0.002	0.023	2.734	-1.072	0.108	0.203	-0.558	-0.826	0.000
31	A	31	ILE	0	0.054	0.024	1.871	-9.210	-10.574	10.725	-4.685	-4.677	-0.050
32	A	32	SER	0	-0.061	-0.027	3.734	1.540	2.460	0.009	-0.303	-0.627	0.001
33	A	33	TYR	0	-0.030	-0.037	5.374	-1.185	-1.185	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.882	0.967	7.956	0.592	0.592	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.002	0.004	10.859	-0.128	-0.128	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.041	0.014	13.136	0.070	0.070	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.068	0.056	16.215	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.872	0.925	19.040	0.176	0.176	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.047	0.015	19.241	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.989	0.984	19.796	0.122	0.122	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.879	-0.928	17.989	-0.217	-0.217	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.042	0.008	11.418	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.936	-0.982	15.818	-0.266	-0.266	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.896	-0.937	17.948	-0.159	-0.159	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.113	-0.068	12.664	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.012	-0.008	13.092	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.962	-0.969	14.362	-0.186	-0.186	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.170	-0.077	13.634	0.085	0.085	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.803	-0.885	10.274	-0.653	-0.653	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.856	-0.945	5.369	0.153	0.153	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.003	-0.012	8.638	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.005	0.003	6.848	0.059	0.059	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.045	0.030	5.510	-0.899	-0.899	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.001	0.031	2.305	0.200	-0.616	3.305	-0.443	-2.046	-0.001
55	A	55	TYR	0	-0.053	-0.056	4.641	-0.050	-0.040	0.000	-0.006	-0.004	0.000
56	A	56	PHE	0	0.005	-0.015	4.399	0.010	0.119	0.000	-0.006	-0.103	0.000
57	A	57	LEU	0	0.019	0.001	9.171	0.075	0.075	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.074	0.079	12.827	0.040	0.040	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.035	-0.035	16.106	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.933	-0.977	19.234	-0.159	-0.159	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.027	0.041	17.789	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.072	-0.053	21.824	0.027	0.027	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.015	0.014	24.933	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.035	0.000	24.970	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.822	-0.922	24.145	-0.147	-0.147	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.877	0.924	22.694	0.155	0.155	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.997	1.018	21.639	0.201	0.201	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.039	-0.011	18.056	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.080	-0.043	17.423	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.936	-0.965	19.796	-0.182	-0.182	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.006	0.010	15.902	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.023	0.002	15.231	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.049	-0.016	16.221	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.000	0.013	18.169	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.021	0.007	11.988	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.824	0.920	11.787	0.411	0.411	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.077	-0.033	15.905	0.035	0.035	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.006	0.004	16.806	0.035	0.035	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.024	-0.029	10.908	0.084	0.084	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.021	0.012	13.952	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.083	-0.071	11.157	0.026	0.026	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.022	0.015	8.753	-0.090	-0.090	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.010	0.001	4.861	0.203	0.203	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.014	-0.001	7.546	-0.204	-0.204	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.004	0.002	7.319	0.132	0.132	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.036	-0.018	10.083	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.005	0.008	11.249	0.044	0.044	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.012	-0.038	13.977	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.069	0.047	17.805	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.901	0.972	21.244	0.156	0.156	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.056	0.019	21.383	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.905	-0.957	22.447	-0.132	-0.132	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.049	-0.056	21.795	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.065	0.046	20.005	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.002	-0.014	20.868	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.103	-0.055	22.954	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.077	0.054	17.164	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.027	0.006	19.946	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.891	0.950	21.812	0.134	0.134	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.023	-0.001	20.693	0.010	0.010	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.025	-0.015	21.010	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.032	0.028	15.195	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.038	-0.029	15.296	0.016	0.016	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.038	-0.016	12.982	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.032	0.008	7.347	0.033	0.033	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.848	-0.934	10.418	-0.174	-0.174	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.037	-0.023	12.237	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.037	-0.020	11.453	0.043	0.043	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.830	-0.923	14.770	-0.170	-0.170	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.781	0.867	16.761	0.281	0.281	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.851	-0.915	18.080	-0.137	-0.137	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.059	-0.013	17.564	0.020	0.020	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.026	-0.005	19.928	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.792	-0.931	17.826	-0.127	-0.127	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.944	-0.947	16.835	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.009	-0.008	16.666	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.004	0.005	12.787	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.886	0.944	12.567	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.980	0.986	11.530	-0.040	-0.040	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.842	0.921	11.912	0.197	0.197	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.027	-0.007	7.661	-0.042	-0.042	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.885	-0.949	6.824	0.150	0.150	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.033	-0.014	6.988	0.157	0.157	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.052	0.022	5.938	0.101	0.101	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.024	0.023	2.376	-2.076	-0.874	1.389	-0.580	-2.011	0.002
126	A	126	PHE	0	-0.010	-0.026	3.418	0.914	1.542	0.021	-0.106	-0.543	-0.003
127	A	127	TYR	0	-0.002	0.005	6.048	0.056	0.056	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.009	-0.017	2.258	-1.733	-1.029	2.560	-0.901	-2.363	-0.003
129	A	129	LYS	1	0.939	0.986	4.281	-1.234	-0.716	0.016	-0.107	-0.426	0.000
130	A	130	SER	0	0.009	0.005	5.457	-0.622	-0.600	0.001	-0.014	-0.008	0.000
131	A	131	MET	0	-0.035	-0.009	8.578	-0.176	-0.176	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.014	0.001	6.454	-0.169	-0.169	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.022	-0.027	4.256	-0.315	-0.071	0.005	-0.040	-0.210	0.000
134	A	134	GLU	-1	-0.928	-0.978	7.789	0.485	0.485	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.040	0.002	10.454	-0.077	-0.077	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.958	-0.993	13.164	0.165	0.165	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.948	-0.960	16.329	0.100	0.100	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.096	-0.034	13.822	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.022	0.001	17.254	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.891	-0.954	20.103	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.031	0.007	13.560	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.044	-0.032	16.957	0.020	0.020	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.915	-0.967	13.162	0.098	0.098	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.068	-0.059	13.249	0.024	0.024	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.090	0.032	8.787	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.071	-0.039	11.669	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.870	0.911	11.449	-0.199	-0.199	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.013	0.005	8.011	0.078	0.078	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.017	0.011	6.424	0.386	0.386	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.856	-0.928	5.127	-0.405	-0.271	0.000	-0.003	-0.131	0.000
151	A	151	LEU	0	-0.048	-0.004	8.062	-0.141	-0.141	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.907	0.964	10.593	-0.092	-0.092	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.005	0.012	12.041	-0.054	-0.054	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.046	0.035	14.814	0.035	0.035	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.012	-0.022	18.089	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	HIS	0	-0.034	-0.006	21.073	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.785	-0.887	18.546	-0.106	-0.106	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.047	-0.001	18.253	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.005	0.030	21.975	0.012	0.012	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.023	-0.045	24.440	0.012	0.012	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.014	0.017	19.528	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.864	-0.935	22.770	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.079	-0.056	22.617	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.012	-0.019	20.970	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.002	-0.005	23.596	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.016	0.021	19.726	0.007	0.007	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.033	-0.001	20.988	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	HIS	0	-0.057	-0.029	17.251	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.969	1.000	14.292	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.056	0.003	17.470	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.866	0.922	18.024	0.041	0.041	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.015	0.007	16.588	0.016	0.016	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.004	-0.004	19.545	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.089	0.028	22.126	0.012	0.012	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.845	0.913	23.022	0.075	0.075	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.055	-0.034	23.042	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.062	0.039	16.384	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.000	0.002	19.996	0.023	0.023	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.889	0.962	12.530	0.343	0.343	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.848	-0.917	16.630	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.010	-0.013	12.914	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	182	TYR	0	0.013	0.003	11.273	0.017	0.017	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.069	0.018	13.854	0.007	0.007	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.052	-0.018	16.542	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	185	MET	0	0.019	0.018	20.229	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.032	0.002	22.774	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.796	-0.869	17.660	0.144	0.144	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.005	0.000	18.382	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.024	-0.028	20.801	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.976	-0.983	22.775	0.093	0.093	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.862	0.939	15.329	-0.157	-0.157	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.754	-0.863	21.760	0.034	0.034	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.904	0.959	24.296	-0.072	-0.072	0.000	0.000	0.000	0.000
194	A	194	HIS	0	-0.023	-0.011	26.143	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.027	0.013	23.351	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.121	-0.048	26.381	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.896	0.947	23.702	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.019	-0.006	20.808	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.027	-0.036	26.565	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.012	0.011	28.807	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.013	-0.001	30.177	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	HIS	0	0.030	-0.005	31.423	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.946	0.959	30.873	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.046	0.035	27.861	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.047	0.023	27.056	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.019	0.003	23.447	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.029	-0.012	25.348	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.023	0.009	24.370	0.016	0.016	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.019	-0.035	26.533	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.022	0.023	28.372	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.013	-0.022	25.307	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.102	-0.050	29.387	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.875	0.963	32.587	0.026	0.026	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.906	-0.970	35.552	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.051	-0.031	37.027	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.767	-0.881	39.282	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.907	0.931	41.452	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.934	0.964	43.699	0.011	0.011	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.005	0.001	41.685	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.121	-0.061	40.135	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.858	-0.916	37.097	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.067	-0.042	32.663	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.015	0.005	34.474	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.028	0.019	28.633	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	TYR	0	0.016	0.004	30.454	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.836	-0.919	29.566	-0.066	-0.066	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.899	-0.949	32.785	-0.033	-0.033	0.000	0.000	0.000	0.000
228	A	228	HIS	0	0.003	0.009	29.138	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.913	0.941	32.405	0.028	0.028	0.000	0.000	0.000	0.000
230	A	230	CYS	0	0.044	0.047	30.355	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.041	-0.009	29.679	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.083	0.059	32.296	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.069	-0.042	34.542	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.911	0.946	33.501	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.032	0.001	38.883	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.914	0.945	41.169	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.009	0.016	34.956	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.947	1.018	37.656	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.968	0.966	39.769	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.026	0.002	37.563	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.977	1.012	33.737	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.840	-0.914	37.114	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.157	-0.075	39.855	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.008	0.007	33.161	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.870	-0.949	34.699	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.985	0.999	37.062	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.809	0.898	39.359	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	248	SER	0	0.051	0.026	34.609	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	GLN	0	0.080	0.044	32.530	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.843	0.934	37.380	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	251	HIS	0	-0.067	-0.014	36.433	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	NME	0	0.045	0.024	35.282	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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