FMO DATABASE

FMODB ID: 3J7YL

Calculation Name: 2HYX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HYX

Chain ID: A

ChEMBL ID:

UniProt ID: P9WG63

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptHSide
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	332
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4759835.255618
FMO2-HF: Nuclear repulsion	4635965.110743
FMO2-HF: Total energy	-123870.144875
FMO2-MP2: Total energy	-124237.325157

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:GLY)

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

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.
0.439	2.268	-0.019	-1.016	-0.795	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.012

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	-1	MET	0	-0.029	-0.015	3.799	0.296	2.125	-0.019	-1.016	-0.795	0.004
4	A	366	GLU	-1	-0.885	-0.935	7.092	-0.608	-0.608	0.000	0.000	0.000	0.000
5	A	367	ILE	0	-0.043	0.001	9.099	0.172	0.172	0.000	0.000	0.000	0.000
6	A	368	ARG	1	0.913	0.925	12.765	0.071	0.071	0.000	0.000	0.000	0.000
7	A	369	GLU	-1	-0.806	-0.901	13.973	-0.150	-0.150	0.000	0.000	0.000	0.000
8	A	370	GLN	0	0.027	0.036	11.553	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	371	LEU	0	0.015	0.023	13.159	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	372	ASN	0	-0.048	-0.032	8.842	-0.385	-0.385	0.000	0.000	0.000	0.000
11	A	373	LEU	0	0.005	0.007	11.239	0.053	0.053	0.000	0.000	0.000	0.000
12	A	374	GLY	0	0.008	0.011	10.851	-0.223	-0.223	0.000	0.000	0.000	0.000
13	A	375	GLY	0	0.016	0.007	12.132	0.065	0.065	0.000	0.000	0.000	0.000
14	A	376	ILE	0	-0.003	0.000	13.283	-0.118	-0.118	0.000	0.000	0.000	0.000
15	A	377	VAL	0	0.029	0.020	15.507	0.043	0.043	0.000	0.000	0.000	0.000
16	A	378	ASN	0	-0.013	-0.013	18.002	0.029	0.029	0.000	0.000	0.000	0.000
17	A	379	ALA	0	0.035	-0.010	21.631	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	380	GLN	0	-0.029	-0.040	24.372	0.010	0.010	0.000	0.000	0.000	0.000
19	A	381	ASN	0	0.020	0.011	19.431	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	382	ALA	0	-0.004	-0.002	20.360	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	383	GLN	0	0.009	-0.002	20.506	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	384	LEU	0	0.037	0.038	19.080	0.009	0.009	0.000	0.000	0.000	0.000
23	A	385	SER	0	-0.004	-0.008	16.337	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	386	ASN	0	-0.077	-0.038	18.144	-0.044	-0.044	0.000	0.000	0.000	0.000
25	A	387	CYS	0	-0.118	-0.027	20.454	0.028	0.028	0.000	0.000	0.000	0.000
26	A	388	SER	0	-0.027	-0.049	18.104	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	389	ASP	-1	-0.861	-0.959	15.587	-0.249	-0.249	0.000	0.000	0.000	0.000
28	A	390	GLY	0	0.011	-0.006	18.199	0.030	0.030	0.000	0.000	0.000	0.000
29	A	391	ALA	0	-0.034	0.008	21.616	0.023	0.023	0.000	0.000	0.000	0.000
30	A	392	ALA	0	0.021	-0.022	23.459	0.011	0.011	0.000	0.000	0.000	0.000
31	A	393	GLN	0	-0.043	-0.018	26.658	0.020	0.020	0.000	0.000	0.000	0.000
32	A	394	LEU	0	-0.020	-0.010	27.037	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	395	GLU	-1	-0.792	-0.858	22.588	-0.256	-0.256	0.000	0.000	0.000	0.000
34	A	396	SER	0	-0.050	-0.039	26.208	0.012	0.012	0.000	0.000	0.000	0.000
35	A	398	GLY	0	0.083	0.046	24.462	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	399	THR	0	-0.064	-0.034	26.791	0.011	0.011	0.000	0.000	0.000	0.000
37	A	400	ALA	0	0.020	0.011	26.581	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	401	PRO	0	0.014	0.017	22.879	0.010	0.010	0.000	0.000	0.000	0.000
39	A	402	ASP	-1	-0.832	-0.901	26.001	-0.140	-0.140	0.000	0.000	0.000	0.000
40	A	403	LEU	0	0.010	0.015	26.483	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	404	LYS	1	0.842	0.924	25.576	0.190	0.190	0.000	0.000	0.000	0.000
42	A	405	GLY	0	0.023	-0.003	26.937	0.001	0.001	0.000	0.000	0.000	0.000
43	A	406	ILE	0	-0.026	0.012	27.447	0.005	0.005	0.000	0.000	0.000	0.000
44	A	407	THR	0	-0.065	-0.032	29.137	0.007	0.007	0.000	0.000	0.000	0.000
45	A	408	GLY	0	0.027	0.009	31.664	0.006	0.006	0.000	0.000	0.000	0.000
46	A	409	TRP	0	0.035	0.030	32.465	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	410	LEU	0	0.001	0.000	34.117	0.006	0.006	0.000	0.000	0.000	0.000
48	A	411	ASN	0	-0.021	-0.009	36.471	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	412	THR	0	0.020	0.001	37.146	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	413	PRO	0	0.041	0.009	40.067	0.003	0.003	0.000	0.000	0.000	0.000
51	A	414	GLY	0	-0.017	-0.009	42.844	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	415	ASN	0	-0.056	-0.037	38.683	0.001	0.001	0.000	0.000	0.000	0.000
53	A	416	LYS	1	0.952	0.991	39.021	0.042	0.042	0.000	0.000	0.000	0.000
54	A	417	PRO	0	0.026	0.009	35.194	0.000	0.000	0.000	0.000	0.000	0.000
55	A	418	ILE	0	0.011	0.016	35.057	0.003	0.003	0.000	0.000	0.000	0.000
56	A	419	ASP	-1	-0.798	-0.877	34.189	-0.118	-0.118	0.000	0.000	0.000	0.000
57	A	420	LEU	0	0.070	0.035	28.985	0.006	0.006	0.000	0.000	0.000	0.000
58	A	421	LYS	1	0.815	0.894	32.823	0.127	0.127	0.000	0.000	0.000	0.000
59	A	422	SER	0	-0.079	-0.054	36.167	0.005	0.005	0.000	0.000	0.000	0.000
60	A	423	LEU	0	-0.030	-0.020	34.297	0.006	0.006	0.000	0.000	0.000	0.000
61	A	424	ARG	1	0.931	0.998	32.776	0.126	0.126	0.000	0.000	0.000	0.000
62	A	425	GLY	0	-0.022	-0.014	38.066	0.006	0.006	0.000	0.000	0.000	0.000
63	A	426	LYS	1	0.903	0.944	37.911	0.067	0.067	0.000	0.000	0.000	0.000
64	A	427	VAL	0	0.013	0.026	33.505	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	428	VAL	0	-0.031	-0.033	31.445	0.008	0.008	0.000	0.000	0.000	0.000
66	A	429	LEU	0	0.018	0.023	27.904	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	430	ILE	0	-0.045	-0.023	25.425	0.010	0.010	0.000	0.000	0.000	0.000
68	A	431	ASP	-1	-0.814	-0.915	25.678	-0.070	-0.070	0.000	0.000	0.000	0.000
69	A	432	PHE	0	-0.037	-0.016	21.784	0.002	0.002	0.000	0.000	0.000	0.000
70	A	433	TRP	0	0.002	-0.025	23.463	0.016	0.016	0.000	0.000	0.000	0.000
71	A	434	ALA	0	0.037	0.011	23.311	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	435	TYR	0	-0.034	-0.058	25.211	0.006	0.006	0.000	0.000	0.000	0.000
73	A	436	SER	0	-0.059	-0.040	26.077	0.009	0.009	0.000	0.000	0.000	0.000
74	A	437	CYS	0	0.019	0.026	21.632	0.011	0.011	0.000	0.000	0.000	0.000
75	A	438	ILE	0	0.051	0.020	24.018	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	439	ASN	0	0.054	0.016	20.257	0.004	0.004	0.000	0.000	0.000	0.000
77	A	440	CYS	0	-0.021	-0.010	23.072	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	441	GLN	0	-0.067	-0.040	25.603	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	442	ARG	1	0.755	0.839	23.839	-0.074	-0.074	0.000	0.000	0.000	0.000
80	A	443	ALA	0	0.010	0.003	25.840	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	444	ILE	0	0.041	0.007	28.001	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	445	PRO	0	0.009	0.012	30.372	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	446	HIS	1	0.833	0.915	29.902	0.006	0.006	0.000	0.000	0.000	0.000
84	A	447	VAL	0	0.039	0.040	28.930	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	448	VAL	0	-0.030	-0.020	32.159	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	449	GLY	0	0.027	0.025	35.404	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	450	TRP	0	-0.023	-0.016	28.848	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	451	TYR	0	-0.014	-0.007	35.683	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	452	GLN	0	-0.069	-0.049	37.229	0.000	0.000	0.000	0.000	0.000	0.000
90	A	453	ALA	0	-0.002	0.018	39.107	0.001	0.001	0.000	0.000	0.000	0.000
91	A	454	TYR	0	-0.021	-0.049	36.087	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	455	LYS	1	0.953	1.004	39.926	0.032	0.032	0.000	0.000	0.000	0.000
93	A	456	ASP	-1	-0.940	-0.970	40.763	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	457	SER	0	-0.083	-0.056	41.626	0.001	0.001	0.000	0.000	0.000	0.000
95	A	458	GLY	0	-0.051	-0.032	40.801	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	459	LEU	0	-0.006	0.020	33.702	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	460	ALA	0	-0.054	-0.027	35.695	0.006	0.006	0.000	0.000	0.000	0.000
98	A	461	VAL	0	0.029	0.006	31.434	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	462	ILE	0	-0.013	-0.010	30.137	0.005	0.005	0.000	0.000	0.000	0.000
100	A	463	GLY	0	0.065	0.039	28.767	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	464	VAL	0	-0.045	-0.026	24.943	0.006	0.006	0.000	0.000	0.000	0.000
102	A	465	HIS	0	0.037	0.025	25.433	0.008	0.008	0.000	0.000	0.000	0.000
103	A	466	THR	0	0.004	-0.010	20.576	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	467	PRO	0	-0.077	-0.022	22.804	0.009	0.009	0.000	0.000	0.000	0.000
105	A	468	GLH	0	-0.056	-0.054	19.342	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	469	TYR	0	-0.009	-0.001	21.401	0.019	0.019	0.000	0.000	0.000	0.000
107	A	470	ALA	0	0.026	0.002	24.179	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	471	PHE	0	0.002	-0.002	26.842	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	472	GLU	-1	-0.759	-0.860	24.714	0.022	0.022	0.000	0.000	0.000	0.000
110	A	473	LYS	1	0.885	0.933	23.875	0.021	0.021	0.000	0.000	0.000	0.000
111	A	474	VAL	0	-0.042	-0.010	29.245	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	475	PRO	0	0.070	0.023	32.911	0.002	0.002	0.000	0.000	0.000	0.000
113	A	476	GLY	0	0.016	0.004	34.756	0.000	0.000	0.000	0.000	0.000	0.000
114	A	477	ASN	0	-0.054	-0.034	32.465	0.001	0.001	0.000	0.000	0.000	0.000
115	A	478	VAL	0	0.063	0.041	30.294	0.002	0.002	0.000	0.000	0.000	0.000
116	A	479	ALA	0	-0.021	-0.001	32.766	0.000	0.000	0.000	0.000	0.000	0.000
117	A	480	LYS	1	0.952	0.979	36.216	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	481	GLY	0	0.027	0.031	32.944	0.003	0.003	0.000	0.000	0.000	0.000
119	A	482	ALA	0	0.027	-0.004	33.829	0.000	0.000	0.000	0.000	0.000	0.000
120	A	483	ALA	0	-0.034	-0.018	34.641	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	484	ASN	0	-0.080	-0.054	35.753	0.002	0.002	0.000	0.000	0.000	0.000
122	A	485	LEU	0	-0.004	0.012	30.788	0.002	0.002	0.000	0.000	0.000	0.000
123	A	486	GLY	0	0.000	0.014	35.185	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	487	ILE	0	-0.034	-0.010	31.805	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	488	SER	0	-0.007	-0.013	36.113	0.000	0.000	0.000	0.000	0.000	0.000
126	A	489	TYR	0	-0.053	-0.033	30.385	0.002	0.002	0.000	0.000	0.000	0.000
127	A	490	PRO	0	0.009	-0.003	34.537	0.003	0.003	0.000	0.000	0.000	0.000
128	A	491	ILE	0	0.010	0.019	30.849	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	492	ALA	0	0.001	0.003	29.419	0.001	0.001	0.000	0.000	0.000	0.000
130	A	493	LEU	0	0.012	0.004	28.751	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	494	ASP	-1	-0.702	-0.864	23.109	-0.138	-0.138	0.000	0.000	0.000	0.000
132	A	495	ASN	0	0.024	-0.006	24.635	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	496	ASN	0	-0.019	0.000	24.466	0.016	0.016	0.000	0.000	0.000	0.000
134	A	497	TYR	0	0.037	0.022	19.836	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	498	ALA	0	0.012	0.033	20.924	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	499	THR	0	-0.003	-0.016	22.635	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	500	TRP	0	0.018	0.013	15.520	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	501	THR	0	-0.050	-0.042	17.185	-0.045	-0.045	0.000	0.000	0.000	0.000
139	A	502	ASN	0	-0.097	-0.045	18.595	-0.060	-0.060	0.000	0.000	0.000	0.000
140	A	503	TYR	0	0.007	-0.022	20.436	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	504	ARG	1	0.833	0.936	12.854	0.715	0.715	0.000	0.000	0.000	0.000
142	A	505	ASN	0	0.092	0.055	15.271	-0.077	-0.077	0.000	0.000	0.000	0.000
143	A	506	ARG	1	0.784	0.871	7.572	0.934	0.934	0.000	0.000	0.000	0.000
144	A	507	TYR	0	-0.016	-0.008	10.420	0.000	0.000	0.000	0.000	0.000	0.000
145	A	508	TRP	0	-0.021	0.028	16.050	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	509	PRO	0	-0.002	-0.024	19.247	0.028	0.028	0.000	0.000	0.000	0.000
147	A	510	ALA	0	0.024	0.007	18.868	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	511	GLU	-1	-0.852	-0.930	20.898	-0.072	-0.072	0.000	0.000	0.000	0.000
149	A	512	TYR	0	0.007	-0.019	18.653	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	513	LEU	0	-0.020	-0.004	24.635	0.016	0.016	0.000	0.000	0.000	0.000
151	A	514	ILE	0	-0.019	-0.012	28.005	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	515	ASP	-1	-0.689	-0.805	30.151	-0.123	-0.123	0.000	0.000	0.000	0.000
153	A	516	ALA	0	0.050	0.028	33.343	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	517	THR	0	-0.047	-0.043	34.191	0.002	0.002	0.000	0.000	0.000	0.000
155	A	518	GLY	0	-0.054	-0.049	32.743	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	519	THR	0	-0.040	-0.017	29.290	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	520	VAL	0	-0.016	-0.004	24.011	0.014	0.014	0.000	0.000	0.000	0.000
158	A	521	ARG	1	0.868	0.905	27.207	0.135	0.135	0.000	0.000	0.000	0.000
159	A	522	HIS	0	0.050	0.033	24.627	0.009	0.009	0.000	0.000	0.000	0.000
160	A	523	ILE	0	0.015	0.011	19.443	0.009	0.009	0.000	0.000	0.000	0.000
161	A	524	LYS	1	0.872	0.965	20.263	0.074	0.074	0.000	0.000	0.000	0.000
162	A	525	PHE	0	-0.032	-0.028	14.082	0.009	0.009	0.000	0.000	0.000	0.000
163	A	526	GLY	0	0.012	0.009	18.166	0.017	0.017	0.000	0.000	0.000	0.000
164	A	527	GLU	-1	-0.809	-0.890	18.980	0.042	0.042	0.000	0.000	0.000	0.000
165	A	528	GLY	0	0.040	0.022	21.806	0.011	0.011	0.000	0.000	0.000	0.000
166	A	529	ASP	-1	-0.885	-0.945	22.907	-0.059	-0.059	0.000	0.000	0.000	0.000
167	A	530	TYR	0	-0.032	-0.019	25.676	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	531	ASN	0	0.037	0.003	28.534	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	532	VAL	0	0.031	0.053	25.574	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	533	THR	0	0.052	0.024	26.027	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	534	GLU	-1	-0.733	-0.832	28.529	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	535	THR	0	-0.051	-0.046	31.667	0.002	0.002	0.000	0.000	0.000	0.000
173	A	536	LEU	0	0.012	0.010	27.660	0.000	0.000	0.000	0.000	0.000	0.000
174	A	537	VAL	0	0.010	0.006	31.148	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	538	ARG	1	0.837	0.891	33.403	0.048	0.048	0.000	0.000	0.000	0.000
176	A	539	GLN	0	-0.008	-0.004	33.426	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	540	LEU	0	0.048	0.017	31.163	0.000	0.000	0.000	0.000	0.000	0.000
178	A	541	LEU	0	-0.041	-0.014	35.672	0.001	0.001	0.000	0.000	0.000	0.000
179	A	542	ASN	0	-0.011	-0.013	38.620	0.007	0.007	0.000	0.000	0.000	0.000
180	A	543	ASP	-1	-0.927	-0.963	36.212	-0.095	-0.095	0.000	0.000	0.000	0.000
181	A	544	ALA	0	-0.076	-0.029	38.719	0.000	0.000	0.000	0.000	0.000	0.000
182	A	545	LYS	1	0.847	0.935	40.457	0.059	0.059	0.000	0.000	0.000	0.000
183	A	546	PRO	0	0.061	0.029	43.349	0.003	0.003	0.000	0.000	0.000	0.000
184	A	547	GLY	0	-0.019	-0.002	44.763	0.003	0.003	0.000	0.000	0.000	0.000
185	A	548	VAL	0	-0.071	-0.022	42.296	0.004	0.004	0.000	0.000	0.000	0.000
186	A	549	LYS	1	0.935	0.966	45.038	0.036	0.036	0.000	0.000	0.000	0.000
187	A	550	LEU	0	0.008	0.004	39.862	0.000	0.000	0.000	0.000	0.000	0.000
188	A	551	PRO	0	0.026	0.032	42.058	0.002	0.002	0.000	0.000	0.000	0.000
189	A	552	GLN	0	0.040	0.009	42.264	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	553	PRO	0	0.002	0.003	36.929	0.000	0.000	0.000	0.000	0.000	0.000
191	A	554	SER	0	0.089	0.056	36.204	0.004	0.004	0.000	0.000	0.000	0.000
192	A	555	SER	0	-0.059	-0.035	34.034	0.005	0.005	0.000	0.000	0.000	0.000
193	A	556	THR	0	-0.111	-0.067	36.005	0.004	0.004	0.000	0.000	0.000	0.000
194	A	557	THR	0	-0.016	-0.019	39.245	0.003	0.003	0.000	0.000	0.000	0.000
195	A	558	THR	0	-0.059	-0.021	34.577	0.002	0.002	0.000	0.000	0.000	0.000
196	A	559	PRO	0	0.028	0.017	35.047	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	560	ASP	-1	-0.795	-0.877	28.704	0.003	0.003	0.000	0.000	0.000	0.000
198	A	561	LEU	0	-0.055	-0.034	30.586	0.005	0.005	0.000	0.000	0.000	0.000
199	A	562	THR	0	-0.009	-0.023	24.048	0.007	0.007	0.000	0.000	0.000	0.000
200	A	563	PRO	0	-0.040	-0.011	24.232	0.004	0.004	0.000	0.000	0.000	0.000
201	A	564	ARG	1	0.969	0.983	22.799	-0.154	-0.154	0.000	0.000	0.000	0.000
202	A	565	ALA	0	0.038	0.014	18.535	0.011	0.011	0.000	0.000	0.000	0.000
203	A	566	ALA	0	-0.037	-0.025	18.512	0.023	0.023	0.000	0.000	0.000	0.000
204	A	567	LEU	0	-0.007	-0.001	20.099	0.005	0.005	0.000	0.000	0.000	0.000
205	A	568	THR	0	-0.012	-0.010	19.217	0.023	0.023	0.000	0.000	0.000	0.000
206	A	569	PRO	0	0.027	0.010	15.563	-0.033	-0.033	0.000	0.000	0.000	0.000
207	A	570	GLU	-1	-0.775	-0.849	17.307	0.150	0.150	0.000	0.000	0.000	0.000
208	A	571	THR	0	-0.017	0.005	17.797	0.049	0.049	0.000	0.000	0.000	0.000
209	A	572	TYR	0	-0.020	-0.041	14.883	-0.041	-0.041	0.000	0.000	0.000	0.000
210	A	573	PHE	0	0.028	0.013	20.105	0.025	0.025	0.000	0.000	0.000	0.000
211	A	574	GLY	0	0.016	0.030	20.988	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	575	VAL	0	0.024	-0.014	19.800	0.038	0.038	0.000	0.000	0.000	0.000
213	A	576	GLY	0	-0.002	0.003	17.387	0.032	0.032	0.000	0.000	0.000	0.000
214	A	577	LYS	1	0.843	0.925	14.834	-0.179	-0.179	0.000	0.000	0.000	0.000
215	A	578	VAL	0	-0.052	0.000	15.506	0.057	0.057	0.000	0.000	0.000	0.000
216	A	579	VAL	0	0.024	0.007	12.596	0.061	0.061	0.000	0.000	0.000	0.000
217	A	580	ASN	0	-0.049	-0.047	15.654	0.049	0.049	0.000	0.000	0.000	0.000
218	A	581	TYR	0	0.045	0.034	18.677	-0.059	-0.059	0.000	0.000	0.000	0.000
219	A	582	GLY	0	-0.018	-0.024	21.274	0.031	0.031	0.000	0.000	0.000	0.000
220	A	583	GLY	0	-0.030	-0.033	23.377	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	584	GLY	0	-0.020	0.013	24.311	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	585	GLY	0	0.005	-0.003	24.772	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	586	ALA	0	-0.016	-0.008	23.929	0.028	0.028	0.000	0.000	0.000	0.000
224	A	587	TYR	0	-0.028	-0.036	21.740	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	588	ASP	-1	-0.882	-0.941	22.368	0.275	0.275	0.000	0.000	0.000	0.000
226	A	589	GLU	-1	-0.938	-0.983	24.343	0.118	0.118	0.000	0.000	0.000	0.000
227	A	590	GLY	0	0.016	0.007	26.193	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	591	SER	0	-0.084	-0.061	29.847	0.007	0.007	0.000	0.000	0.000	0.000
229	A	592	ALA	0	-0.010	-0.003	30.794	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	593	VAL	0	-0.023	-0.017	32.894	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	594	PHE	0	0.004	0.007	27.400	0.006	0.006	0.000	0.000	0.000	0.000
232	A	595	ASP	-1	-0.787	-0.882	31.740	0.134	0.134	0.000	0.000	0.000	0.000
233	A	596	TYR	0	-0.115	-0.086	31.053	0.017	0.017	0.000	0.000	0.000	0.000
234	A	597	PRO	0	0.018	0.025	27.754	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	598	PRO	0	-0.008	-0.019	30.524	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	599	SER	0	-0.014	-0.007	28.571	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	600	LEU	0	-0.050	-0.006	25.390	0.014	0.014	0.000	0.000	0.000	0.000
238	A	601	ALA	0	0.042	0.022	22.411	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	602	ALA	0	0.040	0.007	22.596	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	603	ASN	0	0.020	0.017	20.093	0.004	0.004	0.000	0.000	0.000	0.000
241	A	604	SER	0	0.034	0.026	20.565	0.057	0.057	0.000	0.000	0.000	0.000
242	A	605	PHE	0	0.006	0.007	21.167	-0.038	-0.038	0.000	0.000	0.000	0.000
243	A	606	ALA	0	0.012	0.008	24.772	0.022	0.022	0.000	0.000	0.000	0.000
244	A	607	LEU	0	0.016	0.006	27.101	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	608	ARG	1	0.861	0.912	29.864	-0.136	-0.136	0.000	0.000	0.000	0.000
246	A	609	GLY	0	0.095	0.066	33.583	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	610	ARG	1	0.846	0.918	34.207	-0.097	-0.097	0.000	0.000	0.000	0.000
248	A	611	TRP	0	-0.039	-0.028	30.314	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	612	ALA	0	-0.003	0.000	31.219	0.001	0.001	0.000	0.000	0.000	0.000
250	A	613	LEU	0	-0.025	0.003	25.201	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	614	ASP	-1	-0.708	-0.850	25.767	0.110	0.110	0.000	0.000	0.000	0.000
252	A	615	TYR	0	-0.006	-0.010	19.123	0.026	0.026	0.000	0.000	0.000	0.000
253	A	616	GLN	0	-0.092	-0.042	21.703	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	617	GLY	0	-0.009	-0.016	23.825	0.006	0.006	0.000	0.000	0.000	0.000
255	A	618	ALA	0	0.006	0.021	25.234	0.001	0.001	0.000	0.000	0.000	0.000
256	A	619	THR	0	0.009	-0.001	27.757	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	620	SER	0	-0.002	0.003	31.430	0.004	0.004	0.000	0.000	0.000	0.000
258	A	621	ASP	-1	-0.746	-0.876	34.210	0.085	0.085	0.000	0.000	0.000	0.000
259	A	622	GLY	0	0.017	0.003	36.290	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	623	ASN	0	-0.041	-0.026	38.917	0.001	0.001	0.000	0.000	0.000	0.000
261	A	624	ASP	-1	-0.872	-0.945	38.690	0.105	0.105	0.000	0.000	0.000	0.000
262	A	625	ALA	0	-0.037	0.013	34.502	0.006	0.006	0.000	0.000	0.000	0.000
263	A	626	ALA	0	-0.036	-0.028	34.249	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	627	ILE	0	0.006	0.012	28.029	0.010	0.010	0.000	0.000	0.000	0.000
265	A	628	LYS	1	0.921	0.982	29.835	-0.196	-0.196	0.000	0.000	0.000	0.000
266	A	629	LEU	0	-0.009	-0.008	24.484	0.018	0.018	0.000	0.000	0.000	0.000
267	A	630	ASN	0	-0.023	0.006	25.689	-0.036	-0.036	0.000	0.000	0.000	0.000
268	A	631	TYR	0	0.007	-0.011	24.350	0.021	0.021	0.000	0.000	0.000	0.000
269	A	632	HIS	0	-0.023	-0.021	22.318	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	633	ALA	0	-0.007	-0.017	23.897	0.006	0.006	0.000	0.000	0.000	0.000
271	A	634	LYS	1	0.816	0.909	26.397	-0.084	-0.084	0.000	0.000	0.000	0.000
272	A	635	ASP	-1	-0.855	-0.921	28.771	0.080	0.080	0.000	0.000	0.000	0.000
273	A	636	VAL	0	0.010	0.014	27.361	0.012	0.012	0.000	0.000	0.000	0.000
274	A	637	TYR	0	0.005	-0.006	27.682	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	638	ILE	0	0.005	0.005	27.409	0.015	0.015	0.000	0.000	0.000	0.000
276	A	639	VAL	0	0.001	0.014	25.279	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	640	VAL	0	0.003	-0.007	28.102	0.010	0.010	0.000	0.000	0.000	0.000
278	A	641	GLY	0	0.030	0.003	30.677	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	642	GLY	0	0.010	0.009	32.746	0.005	0.005	0.000	0.000	0.000	0.000
280	A	643	THR	0	-0.020	-0.037	36.111	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	644	GLY	0	0.012	0.006	39.528	0.002	0.002	0.000	0.000	0.000	0.000
282	A	645	THR	0	-0.062	-0.028	40.178	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	646	LEU	0	0.019	0.016	33.677	0.005	0.005	0.000	0.000	0.000	0.000
284	A	647	THR	0	-0.011	0.002	37.886	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	648	VAL	0	0.003	0.006	34.502	0.007	0.007	0.000	0.000	0.000	0.000
286	A	649	VAL	0	-0.012	-0.005	36.462	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	650	ARG	1	0.925	0.939	34.094	-0.102	-0.102	0.000	0.000	0.000	0.000
288	A	651	ASP	-1	-0.869	-0.934	36.064	0.106	0.106	0.000	0.000	0.000	0.000
289	A	652	GLY	0	0.004	0.001	38.472	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	653	LYS	1	0.851	0.926	40.242	-0.094	-0.094	0.000	0.000	0.000	0.000
291	A	654	PRO	0	0.002	0.000	40.197	0.005	0.005	0.000	0.000	0.000	0.000
292	A	655	ALA	0	0.004	0.011	39.356	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	656	THR	0	0.004	-0.003	40.306	0.004	0.004	0.000	0.000	0.000	0.000
294	A	657	LEU	0	-0.001	-0.013	36.486	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	658	PRO	0	0.031	0.022	39.693	0.003	0.003	0.000	0.000	0.000	0.000
296	A	659	ILE	0	-0.018	-0.001	35.381	0.000	0.000	0.000	0.000	0.000	0.000
297	A	660	SER	0	0.019	0.006	38.467	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	661	GLY	0	-0.001	0.012	38.356	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	662	PRO	0	-0.042	-0.034	34.617	0.002	0.002	0.000	0.000	0.000	0.000
300	A	663	PRO	0	0.049	0.038	30.537	0.002	0.002	0.000	0.000	0.000	0.000
301	A	664	THR	0	0.009	0.017	30.105	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	665	THR	0	0.020	0.036	27.824	0.007	0.007	0.000	0.000	0.000	0.000
303	A	666	HIS	0	0.013	0.011	30.327	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	667	GLN	0	-0.026	-0.031	31.973	0.003	0.003	0.000	0.000	0.000	0.000
305	A	668	VAL	0	-0.018	-0.011	31.109	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	669	VAL	0	-0.010	-0.004	31.717	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	670	ALA	0	0.017	0.027	32.787	0.000	0.000	0.000	0.000	0.000	0.000
308	A	671	GLY	0	-0.003	0.009	33.212	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	672	TYR	0	0.029	0.000	34.366	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	673	ARG	1	0.943	0.954	32.356	-0.118	-0.118	0.000	0.000	0.000	0.000
311	A	674	LEU	0	-0.028	0.023	24.902	0.003	0.003	0.000	0.000	0.000	0.000
312	A	675	ALA	0	-0.024	-0.022	28.698	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	676	SER	0	0.009	-0.006	26.446	0.007	0.007	0.000	0.000	0.000	0.000
314	A	677	GLU	-1	-0.876	-0.903	28.058	0.119	0.119	0.000	0.000	0.000	0.000
315	A	678	THR	0	-0.009	-0.023	28.880	0.016	0.016	0.000	0.000	0.000	0.000
316	A	679	LEU	0	-0.064	-0.021	30.094	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	680	GLU	-1	-0.830	-0.879	31.740	0.138	0.138	0.000	0.000	0.000	0.000
318	A	681	VAL	0	0.004	-0.010	31.756	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	682	ARG	1	0.910	0.941	33.936	-0.095	-0.095	0.000	0.000	0.000	0.000
320	A	683	PRO	0	0.005	0.008	32.975	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	684	SER	0	0.052	0.041	36.158	0.000	0.000	0.000	0.000	0.000	0.000
322	A	685	LYS	1	0.819	0.895	37.474	-0.080	-0.080	0.000	0.000	0.000	0.000
323	A	686	GLY	0	-0.026	-0.011	36.716	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	687	LEU	0	-0.075	-0.011	34.273	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	688	GLN	0	0.013	0.011	28.560	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	689	VAL	0	-0.002	-0.010	26.801	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	690	PHE	0	0.011	-0.004	24.594	0.008	0.008	0.000	0.000	0.000	0.000
328	A	691	SER	0	-0.001	-0.020	22.146	0.017	0.017	0.000	0.000	0.000	0.000
329	A	692	PHE	0	0.004	0.017	23.243	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	693	THR	0	-0.001	0.001	22.000	0.014	0.014	0.000	0.000	0.000	0.000
331	A	694	TYR	0	0.035	-0.006	21.844	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	695	GLY	0	0.093	0.071	24.995	-0.004	-0.004	0.000	0.000	0.000	0.000

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