FMO DATABASE

FMODB ID: 763YK

Calculation Name: 2AZK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AZK

Chain ID: A

ChEMBL ID:

UniProt ID: Q97W92

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	276
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4040994.760753
FMO2-HF: Nuclear repulsion	3931662.437299
FMO2-HF: Total energy	-109332.323455
FMO2-MP2: Total energy	-109657.583182

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: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.
-13.926	-3.996	6.352	-6.046	-10.236	-0.04

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 : -0.027 / q_NPA : -0.013

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	ILE	0	-0.057	-0.004	2.352	-1.599	1.764	0.730	-1.620	-2.473	0.008
4	A	4	ILE	0	0.013	0.003	2.676	0.532	1.809	0.515	-0.494	-1.298	0.004
5	A	5	GLU	-1	-0.854	-0.924	4.817	-2.783	-2.783	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.002	-0.008	6.848	0.933	0.933	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.036	-0.022	8.077	0.565	0.565	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.015	0.008	7.998	0.382	0.382	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.935	-0.954	11.055	-0.908	-0.908	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.008	-0.006	12.600	0.224	0.224	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.891	0.941	13.578	0.725	0.725	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.007	0.001	15.109	0.122	0.122	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.088	-0.069	16.748	0.109	0.109	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.002	-0.017	16.518	0.075	0.075	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.784	-0.872	19.527	-0.400	-0.400	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.951	0.996	18.424	0.650	0.650	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.041	-0.010	21.454	0.037	0.037	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.015	0.005	22.860	0.033	0.033	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.878	-0.920	25.263	-0.319	-0.319	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.043	-0.035	25.674	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.004	0.012	28.495	0.016	0.016	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.006	0.001	29.278	0.019	0.019	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.050	-0.035	31.070	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.078	-0.034	32.595	0.016	0.016	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.052	0.017	34.733	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.851	0.924	36.861	0.124	0.124	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.815	-0.883	38.795	-0.125	-0.125	0.000	0.000	0.000	0.000
28	A	28	TRP	0	-0.053	-0.024	38.946	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.890	-0.966	40.379	-0.114	-0.114	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.026	-0.006	37.162	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.005	0.009	33.869	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.874	-0.907	33.793	-0.145	-0.145	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.034	0.010	33.745	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.009	-0.022	31.600	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.010	-0.008	29.613	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.029	-0.014	28.640	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.009	0.006	28.349	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.009	-0.003	25.947	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.848	0.939	23.320	0.300	0.300	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.844	-0.928	21.489	-0.252	-0.252	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.025	0.014	20.128	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	LYN	0	0.075	0.039	13.544	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.755	0.867	14.797	0.304	0.304	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.092	0.031	10.168	-0.102	-0.102	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.924	0.976	13.849	0.161	0.161	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.036	0.023	16.605	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.023	-0.007	11.964	-0.072	-0.072	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.043	0.025	10.967	-0.091	-0.091	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.041	-0.020	13.274	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.006	-0.014	14.582	0.010	0.010	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.026	0.001	6.693	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.048	0.003	12.151	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.005	-0.004	14.038	0.078	0.078	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.006	0.007	12.416	0.052	0.052	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.026	-0.014	10.852	0.043	0.043	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.007	-0.004	12.592	0.086	0.086	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.098	-0.051	15.998	0.068	0.068	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.012	0.002	17.605	0.038	0.038	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.800	-0.877	17.966	-0.588	-0.588	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.079	0.040	15.590	0.028	0.028	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.797	0.882	18.483	0.535	0.535	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.856	-0.930	21.679	-0.356	-0.356	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.007	0.003	18.633	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.012	-0.018	18.926	0.035	0.035	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.053	0.038	22.157	0.014	0.014	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.044	0.026	23.238	0.025	0.025	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.005	-0.015	19.146	0.012	0.012	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.011	0.005	20.794	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.018	0.003	23.553	0.020	0.020	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.022	0.012	20.107	0.022	0.022	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.780	-0.897	18.323	-0.394	-0.394	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.005	0.020	22.438	0.022	0.022	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.015	0.006	25.612	0.020	0.020	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.062	-0.041	19.557	0.045	0.045	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.051	-0.033	23.852	0.015	0.015	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.004	0.009	25.271	0.017	0.017	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.047	-0.037	25.799	0.016	0.016	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.027	0.011	22.219	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.023	0.014	26.861	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.065	-0.040	29.973	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.808	-0.895	27.576	-0.061	-0.061	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.821	-0.897	29.021	-0.091	-0.091	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.087	-0.043	31.494	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.077	-0.046	33.326	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.880	-0.940	31.175	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.116	-0.046	33.783	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.848	-0.918	28.827	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.033	-0.061	32.476	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.016	-0.029	27.701	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.899	0.972	23.456	0.096	0.096	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.802	0.879	22.329	0.221	0.221	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.027	0.029	24.215	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.741	-0.858	25.280	-0.128	-0.128	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.764	0.885	28.517	0.128	0.128	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.028	0.023	30.601	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.042	0.011	31.334	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.028	-0.006	33.090	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.060	0.012	34.292	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.027	0.002	34.761	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.098	-0.082	34.647	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.011	-0.005	38.812	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.074	0.011	38.491	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.916	0.962	39.334	0.057	0.057	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.975	0.996	39.141	0.082	0.082	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.088	0.054	33.628	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.048	0.039	35.505	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.050	-0.043	37.015	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.058	0.026	33.731	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.059	0.030	32.495	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.080	-0.047	34.269	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.042	-0.025	35.105	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.012	-0.002	30.152	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.054	0.035	30.732	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.007	-0.002	32.508	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.028	-0.013	32.173	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.020	0.008	28.565	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.004	-0.011	30.073	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.891	0.950	32.120	0.142	0.142	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.026	0.025	27.956	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.018	0.024	26.840	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.021	-0.018	29.053	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.051	-0.044	32.033	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.069	-0.041	27.950	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.052	-0.042	23.328	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.000	0.017	29.237	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.820	-0.932	32.201	-0.140	-0.140	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.779	-0.816	30.739	-0.135	-0.135	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.074	0.027	28.260	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.008	0.022	29.922	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.019	-0.028	32.129	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.010	-0.003	27.886	0.011	0.011	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.000	-0.024	28.732	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.035	-0.019	29.717	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.854	-0.908	31.644	-0.061	-0.061	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.039	-0.028	25.587	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.891	-0.943	29.541	-0.129	-0.129	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.820	0.904	31.092	0.069	0.069	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.852	-0.927	29.991	-0.045	-0.045	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.013	-0.003	28.006	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.096	-0.055	30.125	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.007	-0.002	33.603	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.021	-0.008	30.634	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.035	0.016	31.484	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.005	0.010	32.292	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.806	0.893	33.237	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.810	-0.893	29.575	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	MET	0	-0.016	0.023	32.241	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.040	-0.027	35.152	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.913	-0.930	37.469	0.017	0.017	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.020	-0.020	33.076	0.007	0.007	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.025	-0.026	35.073	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.900	-0.941	32.306	0.044	0.044	0.000	0.000	0.000	0.000
153	A	153	TYR	0	0.003	-0.048	25.096	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.023	0.016	25.777	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.877	0.924	27.658	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.012	-0.011	29.943	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.035	0.027	23.346	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.858	-0.891	24.925	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.088	-0.028	25.989	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.872	0.953	27.023	0.032	0.032	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.021	-0.032	21.171	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.003	-0.004	21.880	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.000	-0.014	22.683	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.045	0.029	22.280	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.011	0.009	15.464	-0.046	-0.046	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.879	0.945	19.804	0.025	0.025	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.009	0.015	22.053	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.005	-0.027	18.186	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.003	-0.023	16.373	-0.051	-0.051	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.019	0.019	18.803	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.012	0.001	21.905	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.021	-0.019	17.619	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.024	0.023	19.660	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.073	-0.061	21.555	0.010	0.010	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.038	0.028	20.938	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.052	-0.043	18.892	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.818	0.918	20.926	0.345	0.345	0.000	0.000	0.000	0.000
178	A	178	HIS	1	0.866	0.916	19.859	0.337	0.337	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.037	-0.024	23.280	0.011	0.011	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.011	0.008	24.332	0.021	0.021	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.011	-0.016	19.831	0.016	0.016	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.882	0.948	22.151	0.138	0.138	0.000	0.000	0.000	0.000
183	A	183	GLN	0	0.026	0.000	23.639	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.000	-0.018	20.364	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	185	MET	0	0.024	0.014	15.830	0.020	0.020	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.020	0.018	20.211	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.824	-0.917	21.394	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.011	0.011	15.074	0.022	0.022	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.032	0.019	17.721	0.019	0.019	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.881	0.951	19.181	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.010	-0.016	17.706	0.020	0.020	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.006	-0.003	12.879	0.029	0.029	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.019	-0.003	16.668	0.012	0.012	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.003	0.003	19.406	0.012	0.012	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.041	-0.023	14.947	0.024	0.024	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.006	-0.016	14.961	0.007	0.007	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.049	0.019	17.334	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.014	-0.002	19.894	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.065	-0.038	15.859	0.030	0.030	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.857	-0.932	19.125	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.725	-0.827	20.175	0.057	0.057	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.129	-0.071	19.809	0.008	0.008	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.017	-0.008	18.217	0.016	0.016	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.754	-0.839	21.622	0.027	0.027	0.000	0.000	0.000	0.000
205	A	205	TYR	0	-0.083	-0.084	24.928	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.816	0.913	21.815	-0.290	-0.290	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.058	-0.022	21.864	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.878	0.946	25.229	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.803	0.902	28.186	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.031	0.001	31.710	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.905	-0.949	32.904	0.036	0.036	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.946	-0.974	31.892	0.009	0.009	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.040	0.002	28.247	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.922	-0.965	30.202	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.074	0.046	29.941	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.057	-0.076	28.738	0.013	0.013	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.064	0.046	27.197	0.014	0.014	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.953	1.000	28.743	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.079	-0.035	31.350	0.012	0.012	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.004	-0.002	26.102	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.030	0.017	30.438	0.012	0.012	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.893	0.934	32.912	-0.068	-0.068	0.000	0.000	0.000	0.000
223	A	223	TYR	0	0.031	0.030	29.704	0.006	0.006	0.000	0.000	0.000	0.000
224	A	224	TYR	0	-0.021	-0.006	28.696	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.828	0.901	31.224	-0.092	-0.092	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.879	-0.924	34.229	0.113	0.113	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.016	0.002	31.432	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.817	0.884	30.019	-0.173	-0.173	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.034	0.027	25.740	0.010	0.010	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.825	-0.920	21.293	0.406	0.406	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.854	-0.902	23.814	0.243	0.243	0.000	0.000	0.000	0.000
232	A	232	TYR	0	0.055	0.026	24.973	0.012	0.012	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.043	0.023	20.735	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.909	0.952	16.443	-0.592	-0.592	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.070	-0.041	20.533	0.018	0.018	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.049	0.024	21.997	0.009	0.009	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.011	-0.010	12.327	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.006	0.001	17.030	0.042	0.042	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.830	-0.895	18.800	0.164	0.164	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.052	-0.049	19.389	-0.033	-0.033	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.870	0.938	10.072	-0.965	-0.965	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.026	-0.010	15.156	0.014	0.014	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.878	0.941	17.347	-0.170	-0.170	0.000	0.000	0.000	0.000
244	A	244	TYR	0	-0.042	-0.043	10.387	-0.094	-0.094	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.846	-0.937	11.861	0.625	0.625	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.970	-0.961	13.779	0.126	0.126	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.020	0.011	16.897	-0.043	-0.043	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.014	-0.019	10.965	-0.056	-0.056	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.093	-0.053	14.309	-0.046	-0.046	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.052	-0.018	15.800	-0.023	-0.023	0.000	0.000	0.000	0.000
251	A	251	ILE	0	0.014	0.006	15.944	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.022	0.000	15.634	-0.020	-0.020	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.025	0.012	12.039	-0.052	-0.052	0.000	0.000	0.000	0.000
254	A	254	GLN	0	-0.010	-0.018	12.659	-0.030	-0.030	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.039	-0.004	10.736	-0.054	-0.054	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.858	0.929	9.083	0.985	0.985	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.101	0.058	6.586	-0.249	-0.249	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.075	0.050	7.011	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.080	-0.065	3.944	0.246	0.384	0.000	-0.023	-0.115	0.000
260	A	260	GLU	-1	-0.809	-0.912	2.492	-13.813	-9.268	5.041	-3.739	-5.847	-0.054
261	A	261	ILE	0	0.017	0.018	4.031	0.523	0.622	0.002	0.004	-0.105	0.000
262	A	262	ARG	1	0.962	0.986	6.237	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	SER	0	0.062	0.036	3.720	-1.847	-1.339	0.064	-0.174	-0.398	0.002
264	A	264	LEU	0	0.019	0.024	6.726	-0.048	-0.048	0.000	0.000	0.000	0.000
265	A	265	PRO	0	-0.002	0.009	8.622	-0.061	-0.061	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.929	-0.962	7.267	2.825	2.825	0.000	0.000	0.000	0.000
267	A	267	PHE	0	-0.042	-0.028	5.226	-0.147	-0.147	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.032	-0.023	7.363	-0.157	-0.157	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.023	0.022	10.579	-0.057	-0.057	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.012	-0.028	9.262	-0.152	-0.152	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.046	-0.016	10.144	-0.086	-0.086	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.002	-0.003	11.011	-0.072	-0.072	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.012	-0.013	14.001	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.854	0.929	11.726	0.274	0.274	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.965	-0.968	14.576	-0.074	-0.074	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.073	-0.034	17.453	0.031	0.031	0.000	0.000	0.000	0.000

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