FMO DATABASE

FMODB ID: 3QZKL

Calculation Name: 2AZO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AZO

Chain ID: A

ChEMBL ID:

UniProt ID: P06722

Base Structure: X-ray

Registration Date: 2023-03-13

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

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2643981.328095
FMO2-HF: Nuclear repulsion	2556794.563442
FMO2-HF: Total energy	-87186.764654
FMO2-MP2: Total energy	-87446.587736

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-4.309	1.774	1.691	-3.31	-4.462	-0.005

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.027

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	5	ARG	1	0.964	0.970	2.954	-1.687	0.768	0.153	-1.352	-1.256	-0.007
4	A	6	PRO	0	0.001	0.015	5.660	0.914	0.914	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.024	0.031	9.334	-0.247	-0.247	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.010	-0.026	11.396	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	9	SER	0	-0.021	-0.012	14.054	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	10	PRO	0	-0.027	0.006	16.426	0.016	0.016	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.019	-0.009	16.345	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.878	-0.939	18.185	-0.044	-0.044	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.025	-0.027	19.533	0.019	0.019	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.736	-0.863	19.064	0.402	0.402	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.908	-0.960	17.675	0.469	0.469	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.028	-0.013	14.919	0.094	0.094	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.017	0.014	14.102	0.069	0.069	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.018	-0.007	14.922	0.117	0.117	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.009	0.005	11.504	0.224	0.224	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.023	-0.018	9.150	0.645	0.645	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.006	0.000	10.026	0.384	0.384	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.028	-0.040	11.103	0.268	0.268	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.065	-0.013	4.710	1.550	1.539	-0.001	-0.006	0.019	0.000
22	A	24	LEU	0	0.002	-0.009	6.048	1.557	1.557	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.036	-0.054	8.320	-0.254	-0.254	0.000	0.000	0.000	0.000
24	A	26	GLY	0	-0.072	-0.033	8.461	0.814	0.814	0.000	0.000	0.000	0.000
25	A	27	TYR	0	0.012	0.020	2.364	-7.250	-4.453	1.402	-1.693	-2.505	0.001
26	A	28	THR	0	-0.012	-0.019	8.474	-0.855	-0.855	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.017	-0.025	10.221	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.018	-0.004	11.606	-0.199	-0.199	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.917	-0.957	6.198	2.707	2.707	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.034	0.011	6.730	-0.685	-0.685	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.001	0.002	8.540	-0.465	-0.465	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.002	0.013	7.594	-0.265	-0.265	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.072	-0.034	2.888	-1.844	-1.002	0.137	-0.259	-0.720	0.001
34	A	36	VAL	0	-0.020	-0.018	6.819	-0.339	-0.339	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.026	0.013	10.339	0.165	0.165	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.036	-0.013	12.157	0.209	0.209	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.023	0.006	13.113	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.030	-0.018	14.207	0.062	0.062	0.000	0.000	0.000	0.000
39	A	41	PRO	0	-0.039	-0.005	16.280	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.869	-0.951	19.336	0.030	0.030	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.053	-0.051	21.433	0.057	0.057	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.082	0.044	20.746	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.910	0.942	23.441	-0.187	-0.187	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.889	0.964	22.970	0.005	0.005	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.854	-0.915	22.389	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.926	0.950	23.324	-0.113	-0.113	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.011	-0.003	23.938	0.038	0.038	0.000	0.000	0.000	0.000
48	A	50	TRP	0	0.068	0.033	14.043	0.063	0.063	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.004	-0.011	16.880	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.003	0.005	17.676	0.049	0.049	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.089	0.052	18.114	0.003	0.003	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.015	0.002	11.778	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.015	-0.024	14.092	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.910	-0.956	15.196	0.065	0.065	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.035	0.006	12.345	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	58	TRP	0	-0.036	-0.027	5.469	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.079	-0.025	12.055	0.025	0.025	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.045	-0.018	13.896	0.009	0.009	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.007	-0.021	15.197	0.023	0.023	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.023	0.037	17.181	0.026	0.026	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.013	0.002	18.466	0.049	0.049	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.005	0.009	21.416	0.020	0.020	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.039	-0.029	23.474	0.026	0.026	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.903	0.945	26.515	0.156	0.156	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.001	0.021	24.492	0.015	0.015	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.906	-0.961	26.686	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.038	-0.018	24.117	0.021	0.021	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.796	-0.886	21.255	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	71	PHE	0	-0.033	-0.049	18.239	0.047	0.047	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.012	-0.002	23.372	0.021	0.021	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.033	-0.018	25.157	0.004	0.004	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.010	0.004	20.635	0.015	0.015	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.032	0.006	24.948	0.016	0.016	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.042	-0.029	22.108	0.024	0.024	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.927	-0.961	24.258	0.198	0.198	0.000	0.000	0.000	0.000
76	A	78	LEU	0	0.018	0.017	18.348	0.060	0.060	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.868	0.934	21.907	-0.376	-0.376	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.017	0.020	19.668	0.068	0.068	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.049	-0.019	20.655	-0.069	-0.069	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.019	0.018	21.241	0.079	0.079	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.012	-0.011	19.903	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.697	-0.851	21.981	0.657	0.657	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.006	-0.003	19.986	0.045	0.045	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.079	-0.046	20.400	0.060	0.060	0.000	0.000	0.000	0.000
85	A	87	GLY	0	-0.020	0.004	20.555	0.021	0.021	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.867	0.915	21.240	-0.600	-0.600	0.000	0.000	0.000	0.000
87	A	89	PRO	0	-0.007	0.005	24.854	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.009	0.012	24.218	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.988	-1.006	27.600	0.286	0.286	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.077	-0.026	29.613	0.008	0.008	0.000	0.000	0.000	0.000
91	A	93	THR	0	0.055	0.023	27.665	0.015	0.015	0.000	0.000	0.000	0.000
92	A	94	PHE	0	-0.018	-0.009	29.610	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.021	0.015	29.749	0.015	0.015	0.000	0.000	0.000	0.000
94	A	96	CYS	0	-0.030	-0.017	31.570	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.008	-0.005	34.163	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.009	0.011	37.288	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	PRO	0	-0.035	-0.012	40.543	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.024	-0.020	43.356	0.003	0.003	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.002	0.015	46.791	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.014	-0.001	47.132	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	ASN	0	0.008	0.010	45.216	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	104	SER	0	0.049	0.019	46.986	0.005	0.005	0.000	0.000	0.000	0.000
103	A	105	GLY	0	-0.026	-0.015	48.789	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.021	0.011	43.143	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	THR	0	0.032	0.020	44.525	0.002	0.002	0.000	0.000	0.000	0.000
106	A	108	TRP	0	0.066	0.025	36.751	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.873	-0.957	40.162	0.123	0.123	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.046	-0.028	39.782	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.007	0.023	38.947	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	112	HIS	0	0.029	-0.022	35.571	0.014	0.014	0.000	0.000	0.000	0.000
111	A	113	VAL	0	0.015	0.006	34.368	0.011	0.011	0.000	0.000	0.000	0.000
112	A	114	ARG	1	1.032	1.026	33.803	-0.139	-0.139	0.000	0.000	0.000	0.000
113	A	115	HIS	0	-0.025	-0.014	31.492	0.006	0.006	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.905	0.934	30.320	-0.135	-0.135	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.016	-0.010	29.208	0.025	0.025	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.912	0.989	30.321	-0.157	-0.157	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.853	0.929	23.856	-0.375	-0.375	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.031	0.003	24.028	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.044	0.034	17.182	0.039	0.039	0.000	0.000	0.000	0.000
120	A	122	TRP	0	-0.026	-0.019	20.963	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.052	0.014	15.393	0.100	0.100	0.000	0.000	0.000	0.000
122	A	124	PRO	0	-0.006	-0.015	16.943	-0.074	-0.074	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.031	0.013	16.013	0.136	0.136	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.783	-0.850	16.927	0.958	0.958	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.005	-0.017	19.345	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.868	-0.931	22.275	0.334	0.334	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.955	0.965	23.333	-0.248	-0.248	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.127	-0.069	24.468	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.060	0.046	18.974	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.038	0.030	18.637	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.014	0.000	17.611	0.075	0.075	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.047	0.010	13.995	0.080	0.080	0.000	0.000	0.000	0.000
133	A	135	GLN	0	-0.005	-0.009	13.382	0.010	0.010	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.806	0.927	15.248	-0.377	-0.377	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.859	0.912	12.529	-1.396	-1.396	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.003	0.018	11.511	-0.360	-0.360	0.000	0.000	0.000	0.000
137	A	139	GLY	0	-0.004	0.006	12.865	0.264	0.264	0.000	0.000	0.000	0.000
138	A	140	SER	0	0.010	0.026	13.432	0.254	0.254	0.000	0.000	0.000	0.000
139	A	141	PRO	0	-0.024	-0.003	13.602	-0.199	-0.199	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.004	0.000	16.493	0.018	0.018	0.000	0.000	0.000	0.000
141	A	143	LEU	0	0.003	0.009	19.838	-0.049	-0.049	0.000	0.000	0.000	0.000
142	A	144	TRP	0	-0.037	-0.043	21.872	0.003	0.003	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.007	-0.037	25.517	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	146	PRO	0	-0.065	0.004	29.073	0.014	0.014	0.000	0.000	0.000	0.000
145	A	147	ASN	0	0.052	0.035	32.248	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.840	-0.946	34.124	0.188	0.188	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.988	-1.001	37.537	0.238	0.238	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.954	-0.988	32.558	0.334	0.334	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.893	-0.980	36.066	0.187	0.187	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.966	0.994	37.391	-0.195	-0.195	0.000	0.000	0.000	0.000
151	A	153	GLN	0	0.004	0.003	38.921	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.047	-0.028	34.004	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.822	0.921	38.587	-0.142	-0.142	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.904	-0.949	41.442	0.158	0.158	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.704	-0.839	39.962	0.194	0.194	0.000	0.000	0.000	0.000
156	A	158	TRP	0	-0.063	-0.044	39.364	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.872	-0.955	41.914	0.120	0.120	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.863	-0.907	45.472	0.139	0.139	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.042	-0.044	41.265	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	162	MET	0	-0.056	-0.033	43.224	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.853	-0.912	46.058	0.098	0.098	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.069	-0.048	48.137	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.079	-0.038	44.155	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	166	VAL	0	-0.012	0.002	48.620	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.072	-0.025	51.104	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.016	0.021	52.714	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.080	-0.034	51.720	0.003	0.003	0.000	0.000	0.000	0.000
168	A	170	VAL	0	0.114	0.039	46.575	0.006	0.006	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.890	-0.959	47.941	0.098	0.098	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.836	0.917	50.146	-0.093	-0.093	0.000	0.000	0.000	0.000
171	A	173	ILE	0	0.019	0.030	44.298	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.103	-0.037	45.114	0.003	0.003	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.015	-0.036	40.976	0.002	0.002	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.882	0.921	42.366	-0.157	-0.157	0.000	0.000	0.000	0.000
175	A	177	HIS	0	0.088	0.072	44.596	0.002	0.002	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.067	0.049	41.624	0.003	0.003	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.920	-0.968	40.061	0.220	0.220	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.105	-0.052	35.533	0.020	0.020	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.025	-0.030	35.266	0.012	0.012	0.000	0.000	0.000	0.000
180	A	182	GLN	0	0.051	0.011	37.282	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	183	ILE	0	0.039	0.048	38.102	0.002	0.002	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.873	0.943	36.446	-0.219	-0.219	0.000	0.000	0.000	0.000
183	A	185	PRO	0	0.036	0.002	39.424	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.921	0.975	34.460	-0.112	-0.112	0.000	0.000	0.000	0.000
185	A	187	ALA	0	-0.066	-0.057	36.233	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.001	0.025	36.333	0.014	0.014	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.045	-0.028	37.198	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.061	0.027	40.993	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.938	0.954	39.138	-0.073	-0.073	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.004	0.022	42.146	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.005	-0.012	44.016	0.006	0.006	0.000	0.000	0.000	0.000
192	A	194	THR	0	-0.028	-0.012	44.741	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.945	-0.970	46.831	0.046	0.046	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.002	-0.011	49.051	0.004	0.004	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.053	0.032	50.932	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.010	-0.003	53.397	0.005	0.005	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.016	0.003	55.906	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.892	0.947	57.908	-0.052	-0.052	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.027	0.021	57.878	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.881	-0.948	58.165	0.058	0.058	0.000	0.000	0.000	0.000
201	A	203	ARG	1	1.003	1.007	54.553	-0.039	-0.039	0.000	0.000	0.000	0.000
202	A	204	ILE	0	-0.037	-0.009	51.309	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.036	-0.016	50.900	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	THR	0	0.049	0.023	47.127	0.005	0.005	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.006	0.015	43.248	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	208	PRO	0	0.040	0.007	40.799	0.004	0.004	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.875	0.946	40.660	-0.103	-0.103	0.000	0.000	0.000	0.000
208	A	210	GLY	0	-0.013	-0.008	36.997	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	211	PHE	0	0.064	0.039	36.345	0.004	0.004	0.000	0.000	0.000	0.000
210	A	212	TYR	0	-0.058	-0.053	32.847	0.003	0.003	0.000	0.000	0.000	0.000
211	A	213	LEU	0	0.052	0.032	29.937	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.889	0.957	32.556	-0.222	-0.222	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.970	0.985	30.072	-0.373	-0.373	0.000	0.000	0.000	0.000
214	A	216	ASN	0	-0.007	-0.018	30.653	0.031	0.031	0.000	0.000	0.000	0.000
215	A	217	PHE	0	0.077	0.053	31.289	0.016	0.016	0.000	0.000	0.000	0.000
216	A	218	THR	0	0.047	0.013	26.935	0.017	0.017	0.000	0.000	0.000	0.000
217	A	219	SER	0	-0.064	-0.050	26.872	0.048	0.048	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.001	0.004	27.679	0.034	0.034	0.000	0.000	0.000	0.000
219	A	221	LEU	0	-0.029	-0.005	25.040	0.022	0.022	0.000	0.000	0.000	0.000
220	A	222	LEU	0	-0.013	-0.005	21.521	0.025	0.025	0.000	0.000	0.000	0.000
221	A	223	ALA	0	-0.010	-0.004	23.385	0.058	0.058	0.000	0.000	0.000	0.000
222	A	224	ARG	1	0.985	0.983	25.828	-0.432	-0.432	0.000	0.000	0.000	0.000
223	A	225	HIS	0	-0.011	0.002	20.384	-0.073	-0.073	0.000	0.000	0.000	0.000
224	A	226	PHE	0	-0.012	0.005	20.236	0.029	0.029	0.000	0.000	0.000	0.000
225	A	227	LEU	0	-0.063	-0.022	25.170	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	228	ILE	0	0.042	0.028	27.948	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	229	GLN	0	-0.030	-0.010	30.475	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)