FMO DATABASE

FMODB ID: JQ2J9

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:

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. 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	-4758213.064539
FMO2-HF: Nuclear repulsion	4634343.738657
FMO2-HF: Total energy	-123869.325882
FMO2-MP2: Total energy	-124236.5412

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.
0.55	1.596	-0.018	-0.49	-0.538	0

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 : -0.011 / q_NPA : -0.016

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].
3	A	-1	MET	0	-0.028	-0.013	3.799	0.679	1.725	-0.018	-0.490	-0.538
4	A	366	GLU	-1	-0.879	-0.944	7.094	0.304	0.304	0.000	0.000	0.000
5	A	367	ILE	0	-0.068	-0.001	9.103	0.029	0.029	0.000	0.000	0.000
6	A	368	ARG	1	0.970	0.955	12.768	-0.091	-0.091	0.000	0.000	0.000
7	A	369	GLU	-1	-0.869	-0.935	13.976	0.015	0.015	0.000	0.000	0.000
8	A	370	GLN	0	0.017	0.027	10.723	-0.048	-0.048	0.000	0.000	0.000
9	A	371	LEU	0	0.033	0.028	13.165	0.051	0.051	0.000	0.000	0.000
10	A	372	ASN	0	-0.030	-0.011	9.379	-0.166	-0.166	0.000	0.000	0.000
11	A	373	LEU	0	-0.003	-0.002	11.246	0.119	0.119	0.000	0.000	0.000
12	A	374	GLY	0	0.003	0.000	11.625	0.046	0.046	0.000	0.000	0.000
13	A	375	GLY	0	0.010	0.003	12.812	-0.068	-0.068	0.000	0.000	0.000
14	A	376	ILE	0	-0.002	-0.003	13.663	-0.044	-0.044	0.000	0.000	0.000
15	A	377	VAL	0	0.018	0.019	15.730	0.023	0.023	0.000	0.000	0.000
16	A	378	ASN	0	-0.009	0.000	18.191	-0.011	-0.011	0.000	0.000	0.000
17	A	379	ALA	0	0.032	-0.019	21.817	-0.002	-0.002	0.000	0.000	0.000
18	A	380	GLN	0	-0.044	-0.043	24.676	0.008	0.008	0.000	0.000	0.000
19	A	381	ASN	0	0.032	0.020	20.100	-0.016	-0.016	0.000	0.000	0.000
20	A	382	ALA	0	-0.006	-0.009	20.625	-0.003	-0.003	0.000	0.000	0.000
21	A	383	GLN	0	0.000	-0.010	20.792	-0.007	-0.007	0.000	0.000	0.000
22	A	384	LEU	0	0.043	0.037	19.611	0.002	0.002	0.000	0.000	0.000
23	A	385	SER	0	-0.003	-0.008	16.621	0.010	0.010	0.000	0.000	0.000
24	A	386	ASN	0	-0.084	-0.037	18.160	-0.029	-0.029	0.000	0.000	0.000
25	A	387	CYS	0	-0.115	-0.025	20.448	-0.005	-0.005	0.000	0.000	0.000
26	A	388	SER	0	-0.032	-0.044	18.111	-0.005	-0.005	0.000	0.000	0.000
27	A	389	ASP	-1	-0.887	-0.977	15.888	0.196	0.196	0.000	0.000	0.000
28	A	390	GLY	0	0.022	-0.002	18.205	0.006	0.006	0.000	0.000	0.000
29	A	391	ALA	0	-0.022	0.008	21.622	-0.002	-0.002	0.000	0.000	0.000
30	A	392	ALA	0	0.011	-0.023	23.464	0.004	0.004	0.000	0.000	0.000
31	A	393	GLN	0	-0.046	-0.019	26.656	0.003	0.003	0.000	0.000	0.000
32	A	394	LEU	0	-0.015	-0.007	27.042	0.001	0.001	0.000	0.000	0.000
33	A	395	GLU	-1	-0.782	-0.859	22.802	-0.009	-0.009	0.000	0.000	0.000
34	A	396	SER	0	-0.043	-0.030	26.197	0.007	0.007	0.000	0.000	0.000
35	A	398	GLY	0	0.069	0.040	24.724	0.003	0.003	0.000	0.000	0.000
36	A	399	THR	0	-0.063	-0.031	27.117	0.008	0.008	0.000	0.000	0.000
37	A	400	ALA	0	0.014	0.006	27.194	-0.001	-0.001	0.000	0.000	0.000
38	A	401	PRO	0	-0.012	0.003	23.533	-0.003	-0.003	0.000	0.000	0.000
39	A	402	ASP	-1	-0.854	-0.910	26.656	0.020	0.020	0.000	0.000	0.000
40	A	403	LEU	0	0.000	0.008	27.201	0.007	0.007	0.000	0.000	0.000
41	A	404	LYS	1	0.902	0.948	25.699	-0.023	-0.023	0.000	0.000	0.000
42	A	405	GLY	0	0.012	-0.010	27.697	0.009	0.009	0.000	0.000	0.000
43	A	406	ILE	0	-0.018	0.019	28.448	0.007	0.007	0.000	0.000	0.000
44	A	407	THR	0	-0.011	-0.013	29.968	-0.004	-0.004	0.000	0.000	0.000
45	A	408	GLY	0	-0.013	-0.010	32.507	-0.004	-0.004	0.000	0.000	0.000
46	A	409	TRP	0	0.046	0.037	33.361	0.005	0.005	0.000	0.000	0.000
47	A	410	LEU	0	-0.007	-0.005	35.428	-0.003	-0.003	0.000	0.000	0.000
48	A	411	ASN	0	-0.014	-0.003	37.388	-0.002	-0.002	0.000	0.000	0.000
49	A	412	THR	0	0.017	0.002	38.180	-0.001	-0.001	0.000	0.000	0.000
50	A	413	PRO	0	0.033	0.002	41.072	0.000	0.000	0.000	0.000	0.000
51	A	414	GLY	0	-0.015	-0.007	43.823	-0.001	-0.001	0.000	0.000	0.000
52	A	415	ASN	0	-0.048	-0.026	39.802	-0.003	-0.003	0.000	0.000	0.000
53	A	416	LYS	1	0.946	0.984	39.967	-0.028	-0.028	0.000	0.000	0.000
54	A	417	PRO	0	0.024	0.004	36.055	0.002	0.002	0.000	0.000	0.000
55	A	418	ILE	0	0.009	0.018	35.836	-0.003	-0.003	0.000	0.000	0.000
56	A	419	ASP	-1	-0.835	-0.906	35.048	0.023	0.023	0.000	0.000	0.000
57	A	420	LEU	0	0.070	0.042	29.867	-0.002	-0.002	0.000	0.000	0.000
58	A	421	LYS	1	0.901	0.942	33.948	-0.007	-0.007	0.000	0.000	0.000
59	A	422	SER	0	-0.082	-0.065	36.895	-0.001	-0.001	0.000	0.000	0.000
60	A	423	LEU	0	-0.032	-0.020	34.961	0.001	0.001	0.000	0.000	0.000
61	A	424	ARG	1	0.942	0.997	33.605	-0.010	-0.010	0.000	0.000	0.000
62	A	425	GLY	0	-0.025	-0.016	38.604	0.000	0.000	0.000	0.000	0.000
63	A	426	LYS	1	0.905	0.945	38.320	-0.031	-0.031	0.000	0.000	0.000
64	A	427	VAL	0	0.021	0.030	33.551	-0.001	-0.001	0.000	0.000	0.000
65	A	428	VAL	0	-0.031	-0.029	31.565	0.003	0.003	0.000	0.000	0.000
66	A	429	LEU	0	0.023	0.023	27.890	-0.003	-0.003	0.000	0.000	0.000
67	A	430	ILE	0	-0.049	-0.023	25.934	0.001	0.001	0.000	0.000	0.000
68	A	431	ASP	-1	-0.848	-0.940	26.101	0.132	0.132	0.000	0.000	0.000
69	A	432	PHE	0	-0.043	-0.018	22.458	-0.003	-0.003	0.000	0.000	0.000
70	A	433	TRP	0	0.000	-0.026	24.045	0.013	0.013	0.000	0.000	0.000
71	A	434	ALA	0	0.045	0.014	24.233	-0.001	-0.001	0.000	0.000	0.000
72	A	435	TYR	0	-0.036	-0.058	26.137	0.001	0.001	0.000	0.000	0.000
73	A	436	SER	0	-0.079	-0.063	26.785	-0.001	-0.001	0.000	0.000	0.000
74	A	437	CYS	0	0.001	0.043	22.195	0.005	0.005	0.000	0.000	0.000
75	A	438	ILE	0	0.049	0.020	24.150	-0.012	-0.012	0.000	0.000	0.000
76	A	439	ASN	0	0.051	0.013	20.228	-0.020	-0.020	0.000	0.000	0.000
77	A	440	CYS	0	-0.005	-0.027	23.507	-0.011	-0.011	0.000	0.000	0.000
78	A	441	GLN	0	-0.063	-0.031	25.910	-0.020	-0.020	0.000	0.000	0.000
79	A	442	ARG	1	0.759	0.854	23.880	-0.205	-0.205	0.000	0.000	0.000
80	A	443	ALA	0	0.028	0.012	25.837	-0.010	-0.010	0.000	0.000	0.000
81	A	444	ILE	0	0.029	0.003	28.006	-0.011	-0.011	0.000	0.000	0.000
82	A	445	PRO	0	-0.002	0.006	30.560	-0.010	-0.010	0.000	0.000	0.000
83	A	446	HIS	1	0.864	0.941	30.222	-0.110	-0.110	0.000	0.000	0.000
84	A	447	VAL	0	0.055	0.055	29.172	-0.009	-0.009	0.000	0.000	0.000
85	A	448	VAL	0	-0.035	-0.021	32.241	-0.008	-0.008	0.000	0.000	0.000
86	A	449	GLY	0	0.037	0.025	35.421	-0.006	-0.006	0.000	0.000	0.000
87	A	450	TRP	0	-0.024	-0.019	28.875	-0.006	-0.006	0.000	0.000	0.000
88	A	451	TYR	0	-0.017	-0.006	35.907	-0.007	-0.007	0.000	0.000	0.000
89	A	452	GLN	0	-0.086	-0.058	37.411	-0.005	-0.005	0.000	0.000	0.000
90	A	453	ALA	0	0.001	0.017	39.159	-0.004	-0.004	0.000	0.000	0.000
91	A	454	TYR	0	-0.016	-0.039	36.138	-0.005	-0.005	0.000	0.000	0.000
92	A	455	LYS	1	0.968	1.004	40.172	-0.049	-0.049	0.000	0.000	0.000
93	A	456	ASP	-1	-0.938	-0.969	40.989	0.032	0.032	0.000	0.000	0.000
94	A	457	SER	0	-0.104	-0.063	41.659	-0.003	-0.003	0.000	0.000	0.000
95	A	458	GLY	0	-0.040	-0.022	40.957	-0.002	-0.002	0.000	0.000	0.000
96	A	459	LEU	0	-0.002	0.020	33.840	-0.001	-0.001	0.000	0.000	0.000
97	A	460	ALA	0	-0.058	-0.026	36.083	0.000	0.000	0.000	0.000	0.000
98	A	461	VAL	0	0.033	0.009	31.803	0.000	0.000	0.000	0.000	0.000
99	A	462	ILE	0	-0.017	-0.012	30.907	-0.003	-0.003	0.000	0.000	0.000
100	A	463	GLY	0	0.058	0.032	29.464	0.005	0.005	0.000	0.000	0.000
101	A	464	VAL	0	-0.033	-0.020	25.891	-0.005	-0.005	0.000	0.000	0.000
102	A	465	HIS	0	0.029	0.025	26.395	0.018	0.018	0.000	0.000	0.000
103	A	466	THR	0	0.006	-0.005	21.561	-0.011	-0.011	0.000	0.000	0.000
104	A	467	PRO	0	-0.087	-0.029	23.778	0.016	0.016	0.000	0.000	0.000
105	A	468	GLH	0	-0.043	-0.047	20.122	0.004	0.004	0.000	0.000	0.000
106	A	469	TYR	0	0.005	-0.002	22.273	0.012	0.012	0.000	0.000	0.000
107	A	470	ALA	0	0.009	-0.004	25.043	-0.013	-0.013	0.000	0.000	0.000
108	A	471	PHE	0	0.016	0.006	27.707	-0.014	-0.014	0.000	0.000	0.000
109	A	472	GLU	-1	-0.760	-0.834	25.557	0.184	0.184	0.000	0.000	0.000
110	A	473	LYS	1	0.936	0.975	25.361	-0.144	-0.144	0.000	0.000	0.000
111	A	474	VAL	0	-0.038	-0.008	30.188	-0.011	-0.011	0.000	0.000	0.000
112	A	475	PRO	0	0.062	0.020	33.846	0.002	0.002	0.000	0.000	0.000
113	A	476	GLY	0	0.027	0.008	35.723	0.000	0.000	0.000	0.000	0.000
114	A	477	ASN	0	-0.045	-0.032	33.270	-0.008	-0.008	0.000	0.000	0.000
115	A	478	VAL	0	0.048	0.032	31.322	0.002	0.002	0.000	0.000	0.000
116	A	479	ALA	0	-0.020	-0.003	33.718	0.000	0.000	0.000	0.000	0.000
117	A	480	LYS	1	0.939	0.971	37.175	-0.078	-0.078	0.000	0.000	0.000
118	A	481	GLY	0	0.018	0.020	33.816	0.000	0.000	0.000	0.000	0.000
119	A	482	ALA	0	0.029	-0.002	34.591	0.001	0.001	0.000	0.000	0.000
120	A	483	ALA	0	-0.033	-0.017	35.415	-0.003	-0.003	0.000	0.000	0.000
121	A	484	ASN	0	-0.036	-0.024	36.268	-0.007	-0.007	0.000	0.000	0.000
122	A	485	LEU	0	-0.021	0.001	31.393	0.001	0.001	0.000	0.000	0.000
123	A	486	GLY	0	0.003	0.014	35.634	-0.001	-0.001	0.000	0.000	0.000
124	A	487	ILE	0	-0.038	-0.009	32.385	-0.004	-0.004	0.000	0.000	0.000
125	A	488	SER	0	-0.030	-0.024	36.670	-0.003	-0.003	0.000	0.000	0.000
126	A	489	TYR	0	0.011	0.003	31.195	-0.006	-0.006	0.000	0.000	0.000
127	A	490	PRO	0	0.001	-0.009	35.452	0.003	0.003	0.000	0.000	0.000
128	A	491	ILE	0	0.010	0.019	31.884	0.005	0.005	0.000	0.000	0.000
129	A	492	ALA	0	0.005	0.003	30.362	-0.006	-0.006	0.000	0.000	0.000
130	A	493	LEU	0	-0.019	-0.011	29.759	0.010	0.010	0.000	0.000	0.000
131	A	494	ASP	-1	-0.696	-0.859	24.149	0.115	0.115	0.000	0.000	0.000
132	A	495	ASN	0	0.011	-0.017	25.574	0.021	0.021	0.000	0.000	0.000
133	A	496	ASN	0	-0.034	-0.015	25.208	0.010	0.010	0.000	0.000	0.000
134	A	497	TYR	0	0.012	0.003	20.672	-0.003	-0.003	0.000	0.000	0.000
135	A	498	ALA	0	0.009	0.031	21.702	0.001	0.001	0.000	0.000	0.000
136	A	499	THR	0	-0.007	-0.017	23.338	-0.014	-0.014	0.000	0.000	0.000
137	A	500	TRP	0	0.015	0.008	16.464	-0.027	-0.027	0.000	0.000	0.000
138	A	501	THR	0	-0.052	-0.038	17.897	0.013	0.013	0.000	0.000	0.000
139	A	502	ASN	0	-0.106	-0.056	19.247	-0.025	-0.025	0.000	0.000	0.000
140	A	503	TYR	0	0.008	-0.017	21.234	-0.020	-0.020	0.000	0.000	0.000
141	A	504	ARG	1	0.841	0.939	13.433	0.056	0.056	0.000	0.000	0.000
142	A	505	ASN	0	0.090	0.051	16.127	0.026	0.026	0.000	0.000	0.000
143	A	506	ARG	1	0.795	0.887	8.999	-0.728	-0.728	0.000	0.000	0.000
144	A	507	TYR	0	-0.022	-0.012	10.480	0.079	0.079	0.000	0.000	0.000
145	A	508	TRP	0	-0.014	0.037	16.622	-0.033	-0.033	0.000	0.000	0.000
146	A	509	PRO	0	-0.010	-0.028	19.549	0.029	0.029	0.000	0.000	0.000
147	A	510	ALA	0	0.031	0.009	19.299	0.021	0.021	0.000	0.000	0.000
148	A	511	GLU	-1	-0.885	-0.944	21.192	0.094	0.094	0.000	0.000	0.000
149	A	512	TYR	0	0.005	-0.009	19.263	0.006	0.006	0.000	0.000	0.000
150	A	513	LEU	0	-0.018	-0.005	24.887	-0.001	-0.001	0.000	0.000	0.000
151	A	514	ILE	0	-0.019	-0.010	28.101	-0.008	-0.008	0.000	0.000	0.000
152	A	515	ASP	-1	-0.696	-0.828	30.381	0.008	0.008	0.000	0.000	0.000
153	A	516	ALA	0	0.052	0.027	33.449	0.000	0.000	0.000	0.000	0.000
154	A	517	THR	0	-0.058	-0.037	34.325	-0.002	-0.002	0.000	0.000	0.000
155	A	518	GLY	0	-0.059	-0.043	33.200	-0.003	-0.003	0.000	0.000	0.000
156	A	519	THR	0	-0.034	-0.016	29.271	-0.003	-0.003	0.000	0.000	0.000
157	A	520	VAL	0	-0.018	-0.003	24.158	0.007	0.007	0.000	0.000	0.000
158	A	521	ARG	1	0.855	0.900	27.216	-0.010	-0.010	0.000	0.000	0.000
159	A	522	HIS	0	0.038	0.032	24.595	0.007	0.007	0.000	0.000	0.000
160	A	523	ILE	0	0.026	0.013	19.499	0.003	0.003	0.000	0.000	0.000
161	A	524	LYS	1	0.915	0.979	20.291	-0.123	-0.123	0.000	0.000	0.000
162	A	525	PHE	0	-0.031	-0.023	14.468	0.013	0.013	0.000	0.000	0.000
163	A	526	GLY	0	0.015	0.011	18.171	0.012	0.012	0.000	0.000	0.000
164	A	527	GLU	-1	-0.800	-0.898	18.986	0.170	0.170	0.000	0.000	0.000
165	A	528	GLY	0	0.041	0.025	21.810	0.008	0.008	0.000	0.000	0.000
166	A	529	ASP	-1	-0.868	-0.935	22.593	0.118	0.118	0.000	0.000	0.000
167	A	530	TYR	0	-0.018	-0.019	25.681	-0.008	-0.008	0.000	0.000	0.000
168	A	531	ASN	0	0.047	0.004	28.539	-0.004	-0.004	0.000	0.000	0.000
169	A	532	VAL	0	0.031	0.050	25.658	-0.009	-0.009	0.000	0.000	0.000
170	A	533	THR	0	0.042	0.024	26.079	-0.004	-0.004	0.000	0.000	0.000
171	A	534	GLU	-1	-0.740	-0.849	28.535	0.051	0.051	0.000	0.000	0.000
172	A	535	THR	0	-0.050	-0.034	31.652	-0.007	-0.007	0.000	0.000	0.000
173	A	536	LEU	0	0.008	0.005	27.620	-0.006	-0.006	0.000	0.000	0.000
174	A	537	VAL	0	0.010	0.009	31.235	-0.005	-0.005	0.000	0.000	0.000
175	A	538	ARG	1	0.851	0.901	33.409	-0.042	-0.042	0.000	0.000	0.000
176	A	539	GLN	0	-0.001	-0.002	33.188	-0.005	-0.005	0.000	0.000	0.000
177	A	540	LEU	0	0.048	0.019	31.139	-0.003	-0.003	0.000	0.000	0.000
178	A	541	LEU	0	-0.046	-0.016	35.679	-0.002	-0.002	0.000	0.000	0.000
179	A	542	ASN	0	-0.006	-0.013	38.626	-0.002	-0.002	0.000	0.000	0.000
180	A	543	ASP	-1	-0.928	-0.961	36.276	0.007	0.007	0.000	0.000	0.000
181	A	544	ALA	0	-0.073	-0.030	38.759	-0.002	-0.002	0.000	0.000	0.000
182	A	545	LYS	1	0.860	0.938	40.464	-0.022	-0.022	0.000	0.000	0.000
183	A	546	PRO	0	0.061	0.030	43.350	0.002	0.002	0.000	0.000	0.000
184	A	547	GLY	0	-0.026	-0.008	44.770	-0.001	-0.001	0.000	0.000	0.000
185	A	548	VAL	0	-0.069	-0.017	42.272	0.001	0.001	0.000	0.000	0.000
186	A	549	LYS	1	0.935	0.964	45.044	-0.017	-0.017	0.000	0.000	0.000
187	A	550	LEU	0	0.002	0.000	39.912	0.001	0.001	0.000	0.000	0.000
188	A	551	PRO	0	0.010	0.027	41.968	-0.001	-0.001	0.000	0.000	0.000
189	A	552	GLN	0	0.039	0.002	42.270	0.000	0.000	0.000	0.000	0.000
190	A	553	PRO	0	-0.020	-0.011	36.970	0.001	0.001	0.000	0.000	0.000
191	A	554	SER	0	0.092	0.038	36.235	0.000	0.000	0.000	0.000	0.000
192	A	555	SER	0	-0.050	-0.017	34.258	0.001	0.001	0.000	0.000	0.000
193	A	556	THR	0	-0.082	-0.038	36.010	0.000	0.000	0.000	0.000	0.000
194	A	557	THR	0	-0.043	-0.034	39.243	0.000	0.000	0.000	0.000	0.000
195	A	558	THR	0	-0.024	0.006	34.242	0.002	0.002	0.000	0.000	0.000
196	A	559	PRO	0	0.010	0.006	35.094	0.001	0.001	0.000	0.000	0.000
197	A	560	ASP	-1	-0.838	-0.906	28.722	0.123	0.123	0.000	0.000	0.000
198	A	561	LEU	0	-0.054	-0.034	30.589	-0.001	-0.001	0.000	0.000	0.000
199	A	562	THR	0	-0.008	-0.024	24.014	0.010	0.010	0.000	0.000	0.000
200	A	563	PRO	0	-0.061	-0.021	24.234	-0.006	-0.006	0.000	0.000	0.000
201	A	564	ARG	1	0.977	0.987	22.872	-0.164	-0.164	0.000	0.000	0.000
202	A	565	ALA	0	0.051	0.021	18.482	0.007	0.007	0.000	0.000	0.000
203	A	566	ALA	0	-0.048	-0.028	18.513	0.023	0.023	0.000	0.000	0.000
204	A	567	LEU	0	-0.012	-0.006	20.100	-0.018	-0.018	0.000	0.000	0.000
205	A	568	THR	0	-0.014	-0.012	19.217	0.023	0.023	0.000	0.000	0.000
206	A	569	PRO	0	0.028	0.011	15.594	-0.010	-0.010	0.000	0.000	0.000
207	A	570	GLU	-1	-0.794	-0.881	17.590	0.341	0.341	0.000	0.000	0.000
208	A	571	THR	0	-0.035	0.003	18.121	0.028	0.028	0.000	0.000	0.000
209	A	572	TYR	0	0.010	-0.004	15.634	-0.012	-0.012	0.000	0.000	0.000
210	A	573	PHE	0	0.025	0.024	20.417	0.001	0.001	0.000	0.000	0.000
211	A	574	GLY	0	0.015	0.036	21.342	-0.019	-0.019	0.000	0.000	0.000
212	A	575	VAL	0	0.022	-0.012	19.934	0.033	0.033	0.000	0.000	0.000
213	A	576	GLY	0	-0.013	0.002	17.453	0.009	0.009	0.000	0.000	0.000
214	A	577	LYS	1	0.861	0.930	15.424	-0.428	-0.428	0.000	0.000	0.000
215	A	578	VAL	0	-0.037	0.010	15.670	0.058	0.058	0.000	0.000	0.000
216	A	579	VAL	0	0.028	0.008	12.727	0.028	0.028	0.000	0.000	0.000
217	A	580	ASN	0	-0.041	-0.035	15.411	0.007	0.007	0.000	0.000	0.000
218	A	581	TYR	0	0.053	0.042	18.312	-0.035	-0.035	0.000	0.000	0.000
219	A	582	GLY	0	-0.014	-0.023	20.633	0.004	0.004	0.000	0.000	0.000
220	A	583	GLY	0	-0.028	-0.033	22.705	-0.016	-0.016	0.000	0.000	0.000
221	A	584	GLY	0	-0.023	0.010	23.483	-0.013	-0.013	0.000	0.000	0.000
222	A	585	GLY	0	0.003	-0.006	23.915	-0.007	-0.007	0.000	0.000	0.000
223	A	586	ALA	0	-0.018	-0.010	23.138	0.014	0.014	0.000	0.000	0.000
224	A	587	TYR	0	-0.038	-0.048	21.315	-0.004	-0.004	0.000	0.000	0.000
225	A	588	ASP	-1	-0.882	-0.940	22.039	0.170	0.170	0.000	0.000	0.000
226	A	589	GLU	-1	-0.953	-0.998	24.027	0.129	0.129	0.000	0.000	0.000
227	A	590	GLY	0	0.022	0.016	26.105	-0.012	-0.012	0.000	0.000	0.000
228	A	591	SER	0	-0.081	-0.051	29.715	0.006	0.006	0.000	0.000	0.000
229	A	592	ALA	0	-0.022	-0.010	30.448	-0.006	-0.006	0.000	0.000	0.000
230	A	593	VAL	0	-0.012	-0.015	32.542	0.002	0.002	0.000	0.000	0.000
231	A	594	PHE	0	-0.001	0.005	26.818	0.001	0.001	0.000	0.000	0.000
232	A	595	ASP	-1	-0.852	-0.937	31.141	0.086	0.086	0.000	0.000	0.000
233	A	596	TYR	0	-0.145	-0.095	30.437	0.010	0.010	0.000	0.000	0.000
234	A	597	PRO	0	0.019	0.022	27.056	-0.007	-0.007	0.000	0.000	0.000
235	A	598	PRO	0	-0.007	-0.016	29.733	-0.001	-0.001	0.000	0.000	0.000
236	A	599	SER	0	-0.013	-0.010	27.793	-0.006	-0.006	0.000	0.000	0.000
237	A	600	LEU	0	-0.048	0.000	24.825	0.004	0.004	0.000	0.000	0.000
238	A	601	ALA	0	0.035	0.018	22.054	-0.005	-0.005	0.000	0.000	0.000
239	A	602	ALA	0	0.047	0.010	22.544	-0.001	-0.001	0.000	0.000	0.000
240	A	603	ASN	0	0.017	0.015	20.194	0.008	0.008	0.000	0.000	0.000
241	A	604	SER	0	0.028	0.018	20.403	0.042	0.042	0.000	0.000	0.000
242	A	605	PHE	0	0.011	0.013	21.198	-0.026	-0.026	0.000	0.000	0.000
243	A	606	ALA	0	0.016	0.009	24.338	0.006	0.006	0.000	0.000	0.000
244	A	607	LEU	0	0.014	0.004	26.900	-0.001	-0.001	0.000	0.000	0.000
245	A	608	ARG	1	0.947	0.978	29.515	-0.099	-0.099	0.000	0.000	0.000
246	A	609	GLY	0	0.087	0.057	33.193	0.001	0.001	0.000	0.000	0.000
247	A	610	ARG	1	0.875	0.949	33.871	-0.079	-0.079	0.000	0.000	0.000
248	A	611	TRP	0	-0.030	-0.020	30.216	0.004	0.004	0.000	0.000	0.000
249	A	612	ALA	0	0.010	0.009	31.188	-0.004	-0.004	0.000	0.000	0.000
250	A	613	LEU	0	-0.036	-0.008	24.937	0.006	0.006	0.000	0.000	0.000
251	A	614	ASP	-1	-0.707	-0.837	25.907	0.149	0.149	0.000	0.000	0.000
252	A	615	TYR	0	-0.025	-0.028	19.628	0.028	0.028	0.000	0.000	0.000
253	A	616	GLN	0	-0.087	-0.049	22.207	0.020	0.020	0.000	0.000	0.000
254	A	617	GLY	0	-0.010	-0.020	24.345	0.017	0.017	0.000	0.000	0.000
255	A	618	ALA	0	0.007	0.023	25.585	-0.008	-0.008	0.000	0.000	0.000
256	A	619	THR	0	0.008	-0.002	27.916	-0.002	-0.002	0.000	0.000	0.000
257	A	620	SER	0	-0.013	-0.001	31.632	-0.004	-0.004	0.000	0.000	0.000
258	A	621	ASP	-1	-0.825	-0.937	34.302	0.082	0.082	0.000	0.000	0.000
259	A	622	GLY	0	-0.017	-0.019	36.299	-0.006	-0.006	0.000	0.000	0.000
260	A	623	ASN	0	-0.053	-0.034	38.903	0.004	0.004	0.000	0.000	0.000
261	A	624	ASP	-1	-0.885	-0.952	38.692	0.082	0.082	0.000	0.000	0.000
262	A	625	ALA	0	-0.043	0.009	34.339	0.003	0.003	0.000	0.000	0.000
263	A	626	ALA	0	-0.042	-0.032	34.057	-0.002	-0.002	0.000	0.000	0.000
264	A	627	ILE	0	0.014	0.016	28.000	0.005	0.005	0.000	0.000	0.000
265	A	628	LYS	1	0.937	0.990	29.563	-0.130	-0.130	0.000	0.000	0.000
266	A	629	LEU	0	-0.003	-0.013	24.455	0.011	0.011	0.000	0.000	0.000
267	A	630	ASN	0	-0.020	0.021	25.512	-0.023	-0.023	0.000	0.000	0.000
268	A	631	TYR	0	-0.002	-0.012	24.351	0.020	0.020	0.000	0.000	0.000
269	A	632	HIS	0	-0.018	-0.016	22.462	-0.032	-0.032	0.000	0.000	0.000
270	A	633	ALA	0	-0.008	-0.036	23.897	0.017	0.017	0.000	0.000	0.000
271	A	634	LYS	1	0.872	0.973	26.398	-0.135	-0.135	0.000	0.000	0.000
272	A	635	ASP	-1	-0.854	-0.944	28.750	0.121	0.121	0.000	0.000	0.000
273	A	636	VAL	0	-0.002	0.006	27.515	0.015	0.015	0.000	0.000	0.000
274	A	637	TYR	0	0.012	0.000	27.567	-0.014	-0.014	0.000	0.000	0.000
275	A	638	ILE	0	0.003	0.004	27.762	0.015	0.015	0.000	0.000	0.000
276	A	639	VAL	0	-0.007	0.010	26.048	-0.013	-0.013	0.000	0.000	0.000
277	A	640	VAL	0	0.011	-0.007	28.654	0.005	0.005	0.000	0.000	0.000
278	A	641	GLY	0	0.021	0.003	31.252	-0.005	-0.005	0.000	0.000	0.000
279	A	642	GLY	0	0.017	0.010	33.397	0.000	0.000	0.000	0.000	0.000
280	A	643	THR	0	-0.023	-0.035	36.712	-0.001	-0.001	0.000	0.000	0.000
281	A	644	GLY	0	0.003	-0.003	40.094	-0.001	-0.001	0.000	0.000	0.000
282	A	645	THR	0	-0.041	-0.014	40.495	-0.002	-0.002	0.000	0.000	0.000
283	A	646	LEU	0	0.011	0.011	33.833	0.003	0.003	0.000	0.000	0.000
284	A	647	THR	0	-0.020	0.000	38.067	-0.006	-0.006	0.000	0.000	0.000
285	A	648	VAL	0	0.004	0.008	34.659	0.005	0.005	0.000	0.000	0.000
286	A	649	VAL	0	-0.005	-0.002	36.462	-0.007	-0.007	0.000	0.000	0.000
287	A	650	ARG	1	0.943	0.966	34.357	-0.104	-0.104	0.000	0.000	0.000
288	A	651	ASP	-1	-0.873	-0.934	36.591	0.095	0.095	0.000	0.000	0.000
289	A	652	GLY	0	-0.012	-0.018	38.472	-0.005	-0.005	0.000	0.000	0.000
290	A	653	LYS	1	0.863	0.941	39.765	-0.089	-0.089	0.000	0.000	0.000
291	A	654	PRO	0	-0.005	-0.009	40.197	0.005	0.005	0.000	0.000	0.000
292	A	655	ALA	0	0.022	0.021	39.627	-0.003	-0.003	0.000	0.000	0.000
293	A	656	THR	0	-0.016	-0.012	40.511	0.002	0.002	0.000	0.000	0.000
294	A	657	LEU	0	-0.012	-0.017	36.793	-0.002	-0.002	0.000	0.000	0.000
295	A	658	PRO	0	0.035	0.023	40.120	0.002	0.002	0.000	0.000	0.000
296	A	659	ILE	0	-0.011	0.004	35.975	0.003	0.003	0.000	0.000	0.000
297	A	660	SER	0	0.013	0.002	39.153	-0.005	-0.005	0.000	0.000	0.000
298	A	661	GLY	0	-0.002	0.010	39.136	0.001	0.001	0.000	0.000	0.000
299	A	662	PRO	0	-0.048	-0.036	35.524	0.002	0.002	0.000	0.000	0.000
300	A	663	PRO	0	0.054	0.040	31.428	0.000	0.000	0.000	0.000	0.000
301	A	664	THR	0	0.020	0.017	30.914	0.006	0.006	0.000	0.000	0.000
302	A	665	THR	0	-0.001	0.027	28.239	0.004	0.004	0.000	0.000	0.000
303	A	666	HIS	0	0.022	0.016	30.951	-0.012	-0.012	0.000	0.000	0.000
304	A	667	GLN	0	-0.024	-0.030	32.374	0.005	0.005	0.000	0.000	0.000
305	A	668	VAL	0	-0.023	-0.011	31.321	-0.008	-0.008	0.000	0.000	0.000
306	A	669	VAL	0	-0.028	-0.016	31.706	-0.007	-0.007	0.000	0.000	0.000
307	A	670	ALA	0	0.026	0.032	32.789	0.007	0.007	0.000	0.000	0.000
308	A	671	GLY	0	-0.020	-0.002	33.221	-0.007	-0.007	0.000	0.000	0.000
309	A	672	TYR	0	0.030	0.001	34.367	-0.001	-0.001	0.000	0.000	0.000
310	A	673	ARG	1	0.926	0.933	32.566	-0.107	-0.107	0.000	0.000	0.000
311	A	674	LEU	0	-0.029	0.035	24.786	0.002	0.002	0.000	0.000	0.000
312	A	675	ALA	0	-0.041	-0.032	28.677	-0.007	-0.007	0.000	0.000	0.000
313	A	676	SER	0	0.017	0.001	26.482	0.014	0.014	0.000	0.000	0.000
314	A	677	GLU	-1	-0.870	-0.923	28.057	0.104	0.104	0.000	0.000	0.000
315	A	678	THR	0	-0.010	-0.032	28.879	0.011	0.011	0.000	0.000	0.000
316	A	679	LEU	0	-0.079	-0.024	30.131	-0.009	-0.009	0.000	0.000	0.000
317	A	680	GLU	-1	-0.866	-0.917	31.575	0.111	0.111	0.000	0.000	0.000
318	A	681	VAL	0	0.009	-0.004	31.920	-0.005	-0.005	0.000	0.000	0.000
319	A	682	ARG	1	0.950	0.973	33.908	-0.086	-0.086	0.000	0.000	0.000
320	A	683	PRO	0	0.009	0.006	33.062	-0.005	-0.005	0.000	0.000	0.000
321	A	684	SER	0	0.051	0.041	36.326	-0.002	-0.002	0.000	0.000	0.000
322	A	685	LYS	1	0.945	0.965	37.698	-0.072	-0.072	0.000	0.000	0.000
323	A	686	GLY	0	-0.030	-0.012	36.927	-0.004	-0.004	0.000	0.000	0.000
324	A	687	LEU	0	-0.075	-0.012	34.642	0.003	0.003	0.000	0.000	0.000
325	A	688	GLN	0	0.035	0.020	28.998	-0.002	-0.002	0.000	0.000	0.000
326	A	689	VAL	0	-0.001	-0.008	27.036	0.000	0.000	0.000	0.000	0.000
327	A	690	PHE	0	0.009	-0.005	25.222	0.004	0.004	0.000	0.000	0.000
328	A	691	SER	0	-0.003	-0.022	22.641	0.017	0.017	0.000	0.000	0.000
329	A	692	PHE	0	0.041	0.035	23.606	-0.026	-0.026	0.000	0.000	0.000
330	A	693	THR	0	-0.019	-0.009	22.476	0.023	0.023	0.000	0.000	0.000
331	A	694	TYR	0	0.006	-0.026	21.801	-0.032	-0.032	0.000	0.000	0.000
332	A	695	GLY	0	0.086	0.062	24.998	0.005	0.005	0.000	0.000	0.000

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