FMO DATABASE

FMODB ID: YZ7M2

Calculation Name: 3AAZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3AAZ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptAll
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	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2435971.692466
FMO2-HF: Nuclear repulsion	2348798.430821
FMO2-HF: Total energy	-87173.261645
FMO2-MP2: Total energy	-87427.471917

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:GLN)

Summations of interaction energy for fragment #1(A:1: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.
-0.057	4.058	0.579	-1.826	-2.867	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.034

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	THR	0	0.016	0.006	2.421	-1.594	2.149	0.583	-1.755	-2.571	0.004
4	A	4	LEU	0	-0.049	-0.037	5.130	-0.571	-0.546	-0.001	-0.002	-0.022	0.000
5	A	5	LYS	1	0.884	0.939	8.769	1.087	1.087	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.749	-0.869	11.169	-0.086	-0.086	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.058	-0.031	14.982	-0.070	-0.070	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.049	0.021	17.701	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.000	-0.002	21.518	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.012	0.005	22.353	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.044	-0.020	24.100	0.028	0.028	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.016	0.002	27.963	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.860	0.929	30.470	0.103	0.103	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.038	-0.001	34.251	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.007	-0.005	36.156	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.013	0.026	33.398	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.005	-0.008	29.697	0.014	0.014	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.010	0.019	24.440	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.010	-0.007	25.010	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.030	-0.004	19.874	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.017	0.002	16.833	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.084	-0.019	13.561	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.023	0.019	11.435	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.036	0.007	9.144	0.016	0.016	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.015	-0.014	5.842	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.061	0.032	4.613	-0.393	-0.358	-0.001	-0.049	0.016	0.000
27	A	27	PHE	0	-0.025	-0.019	5.303	0.794	0.898	-0.001	-0.007	-0.096	0.000
28	A	28	SER	0	0.061	0.034	8.397	0.062	0.062	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.017	0.007	12.193	0.177	0.177	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.941	0.970	15.143	0.690	0.690	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.013	-0.005	14.654	0.072	0.072	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.045	-0.017	13.145	0.112	0.112	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.902	0.945	15.296	0.335	0.335	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.040	-0.010	11.994	0.055	0.055	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.014	0.015	15.463	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.041	-0.022	14.542	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.022	-0.002	16.881	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.003	0.003	17.498	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.045	-0.025	17.468	0.015	0.015	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.787	0.875	20.704	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.025	0.011	21.095	0.048	0.048	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.056	0.035	23.751	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.025	0.006	26.114	0.027	0.027	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.022	0.023	26.352	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.859	0.932	26.691	-0.145	-0.145	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.057	0.028	25.565	0.028	0.028	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.014	-0.007	19.685	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.781	-0.873	23.741	0.062	0.062	0.000	0.000	0.000	0.000
49	A	49	TRP	0	-0.030	-0.021	21.495	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.001	0.006	23.330	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.028	0.005	23.335	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.012	0.017	18.717	0.034	0.034	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.021	0.011	19.922	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.027	0.009	20.097	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.079	0.029	18.532	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.862	-0.940	20.032	-0.185	-0.185	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.785	-0.859	23.269	-0.279	-0.279	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.764	-0.832	24.515	-0.065	-0.065	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.752	0.844	24.794	0.181	0.181	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.787	0.867	25.664	0.057	0.057	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.062	0.014	26.124	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.025	0.026	27.776	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.013	-0.005	29.350	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.030	-0.020	32.159	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.025	0.003	29.185	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.918	0.963	31.383	0.044	0.044	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.022	-0.007	32.391	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.833	0.908	31.970	0.031	0.031	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.005	-0.001	26.779	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.035	-0.026	27.434	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.017	0.012	20.657	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.000	-0.014	22.736	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.827	0.890	18.226	0.323	0.323	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.733	-0.817	19.045	-0.571	-0.571	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.019	-0.023	17.537	-0.090	-0.090	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.068	-0.044	17.655	-0.077	-0.077	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.889	0.915	17.041	0.543	0.543	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.028	-0.003	10.848	0.090	0.090	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.009	-0.016	13.278	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.000	0.000	15.749	0.055	0.055	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.012	-0.008	17.752	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.002	-0.002	20.593	0.033	0.033	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.003	0.004	23.162	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.039	-0.019	26.663	0.015	0.015	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.035	0.003	28.738	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.030	-0.005	32.376	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.034	-0.003	28.240	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.776	-0.895	32.939	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.009	-0.007	32.866	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.005	0.003	32.448	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.766	-0.841	29.325	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.033	-0.002	27.928	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.000	-0.010	24.566	0.023	0.023	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.012	0.009	18.610	-0.049	-0.049	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.012	-0.024	20.491	0.024	0.024	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.020	-0.012	15.426	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.040	0.015	13.196	0.101	0.101	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.839	0.905	7.975	0.207	0.207	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.855	0.924	13.020	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.028	0.022	11.855	-0.113	-0.113	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.031	-0.036	12.833	0.069	0.069	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.064	-0.066	9.972	0.062	0.062	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.059	0.031	14.491	0.008	0.008	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.917	0.967	15.895	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.908	0.951	18.377	-0.160	-0.160	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.014	-0.016	16.718	0.005	0.005	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.797	-0.907	19.590	0.152	0.152	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.057	0.042	17.172	0.015	0.015	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.000	0.005	16.389	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	111	HIS	1	0.885	0.938	12.427	-0.661	-0.661	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.053	0.013	14.806	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.772	-0.831	10.187	0.422	0.422	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.022	0.022	4.327	-0.725	-0.517	-0.001	-0.013	-0.194	0.000
114	A	115	TRP	0	0.047	0.007	9.129	-0.407	-0.407	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.020	0.016	9.586	0.222	0.222	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.035	-0.014	10.361	0.010	0.010	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.024	0.015	11.977	0.023	0.023	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.049	-0.033	15.422	-0.069	-0.069	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.013	0.004	18.094	0.021	0.021	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.026	-0.004	21.482	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.021	0.007	24.579	0.031	0.031	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.007	0.001	28.072	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.030	0.004	31.344	0.011	0.011	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.049	0.016	34.152	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.018	0.034	34.625	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.016	-0.020	33.690	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.010	0.001	28.803	0.012	0.012	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.843	0.924	30.993	0.058	0.058	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.064	0.042	29.011	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.035	-0.019	26.934	0.010	0.010	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.029	-0.001	30.219	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.013	-0.002	28.290	0.010	0.010	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.019	-0.001	31.417	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.022	0.015	32.658	0.007	0.007	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.037	-0.014	32.015	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.046	0.016	34.200	0.007	0.007	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.017	0.023	34.366	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.015	-0.006	36.605	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	140	SER	0	0.008	0.006	39.971	0.006	0.006	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.938	0.964	41.945	-0.051	-0.051	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.023	-0.004	36.387	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	THR	0	0.008	-0.022	36.884	0.006	0.006	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.011	-0.007	37.924	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.022	0.015	38.308	0.006	0.006	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.027	0.019	38.326	0.007	0.007	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.012	0.012	32.845	0.006	0.006	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.003	-0.010	34.181	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.007	0.012	32.263	0.011	0.011	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.001	0.021	29.327	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.051	0.002	29.366	0.015	0.015	0.000	0.000	0.000	0.000
151	A	152	CYS	0	-0.053	0.002	24.612	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.027	0.043	29.306	0.010	0.010	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.026	-0.024	26.517	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.916	0.930	29.757	0.013	0.013	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.810	-0.886	32.327	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.015	-0.024	26.357	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.046	0.025	30.044	0.014	0.014	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.011	0.012	26.218	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.756	-0.864	24.103	0.033	0.033	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.037	-0.021	20.290	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.024	-0.015	22.820	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.048	-0.023	17.340	0.013	0.013	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.037	-0.006	20.206	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.025	0.002	18.072	0.024	0.024	0.000	0.000	0.000	0.000
165	A	166	TRP	0	0.013	-0.003	20.083	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	167	ASN	0	0.013	-0.018	20.827	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.032	-0.015	20.724	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.023	0.017	16.996	-0.057	-0.057	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.069	-0.024	15.384	0.037	0.037	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.061	0.045	17.367	0.057	0.057	0.000	0.000	0.000	0.000
171	A	172	THR	0	0.020	-0.019	17.987	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.007	0.008	20.880	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.032	0.011	23.094	0.014	0.014	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.058	-0.014	21.639	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	176	HIS	0	0.011	0.007	23.439	0.033	0.033	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.001	0.000	21.984	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	178	PHE	0	0.004	0.013	24.292	0.025	0.025	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.020	-0.009	25.613	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.001	0.002	26.763	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.021	-0.005	28.731	0.010	0.010	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.030	-0.011	32.273	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	183	GLN	0	0.019	0.002	34.106	0.010	0.010	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.033	0.003	37.051	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.014	-0.004	38.201	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.015	0.014	37.219	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.066	-0.022	33.872	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	188	TYR	0	0.017	0.004	29.468	0.004	0.004	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.016	-0.016	31.186	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.002	0.032	24.743	0.009	0.009	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.003	-0.021	28.785	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.024	-0.005	24.015	0.016	0.016	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.031	0.005	26.759	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.005	0.005	25.512	0.018	0.018	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.006	-0.002	27.636	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.014	-0.007	28.459	0.013	0.013	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.076	0.028	30.333	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.001	-0.013	33.579	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.046	-0.022	36.810	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.046	0.021	32.731	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.047	-0.017	34.131	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.010	-0.008	34.820	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.009	0.005	34.220	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	204	GLN	0	-0.014	0.003	28.827	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.004	0.006	29.230	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	206	TYR	0	0.013	0.007	27.627	0.009	0.009	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.005	-0.005	24.968	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	209	ASN	0	-0.016	-0.031	20.977	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	VAL	0	0.013	0.009	21.794	0.012	0.012	0.000	0.000	0.000	0.000
209	A	211	ASN	0	-0.021	-0.027	18.073	-0.056	-0.056	0.000	0.000	0.000	0.000
210	A	212	HIS	0	0.025	0.030	21.504	0.007	0.007	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.997	0.986	16.960	0.394	0.394	0.000	0.000	0.000	0.000
212	A	214	PRO	0	0.004	0.012	21.733	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	215	SER	0	-0.007	-0.020	24.684	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	216	ASN	0	-0.076	-0.036	23.439	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	217	THR	0	0.024	0.020	24.711	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.864	0.923	20.405	0.223	0.223	0.000	0.000	0.000	0.000
217	A	219	VAL	0	-0.016	-0.014	24.740	0.007	0.007	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.796	-0.870	23.533	-0.156	-0.156	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.846	0.917	26.555	0.050	0.050	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.878	0.936	28.992	0.038	0.038	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.022	-0.017	30.036	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.829	-0.906	32.533	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	225	PRO	0	0.027	0.015	35.643	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	LYS	1	0.939	0.972	38.569	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	227	SER	0	0.003	-0.011	41.844	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	228	CYS	0	0.017	0.025	44.479	-0.003	-0.003	0.000	0.000	0.000	0.000

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