FMO DATABASE

FMODB ID: LN789

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	OptAll
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	-4768687.272165
FMO2-HF: Nuclear repulsion	4644816.669827
FMO2-HF: Total energy	-123870.602338
FMO2-MP2: Total energy	-124237.828415

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.
0.677	2.314	-0.012	-0.928	-0.697	0.003

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 : 0.035 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	-1	MET	0	-0.028	-0.015	3.859	0.409	2.046	-0.012	-0.928	-0.697	0.003
4	A	366	GLU	-1	-0.880	-0.930	7.229	-0.383	-0.383	0.000	0.000	0.000	0.000
5	A	367	ILE	0	-0.040	-0.006	9.263	0.143	0.143	0.000	0.000	0.000	0.000
6	A	368	ARG	1	0.887	0.906	13.016	0.028	0.028	0.000	0.000	0.000	0.000
7	A	369	GLU	-1	-0.792	-0.887	14.385	-0.118	-0.118	0.000	0.000	0.000	0.000
8	A	370	GLN	0	0.040	0.040	11.641	0.009	0.009	0.000	0.000	0.000	0.000
9	A	371	LEU	0	0.019	0.019	13.228	0.002	0.002	0.000	0.000	0.000	0.000
10	A	372	ASN	0	-0.028	-0.011	8.361	-0.368	-0.368	0.000	0.000	0.000	0.000
11	A	373	LEU	0	-0.010	-0.001	10.996	0.048	0.048	0.000	0.000	0.000	0.000
12	A	374	GLY	0	0.008	0.017	11.109	-0.208	-0.208	0.000	0.000	0.000	0.000
13	A	375	GLY	0	0.010	0.002	12.399	0.035	0.035	0.000	0.000	0.000	0.000
14	A	376	ILE	0	-0.006	0.003	13.054	-0.131	-0.131	0.000	0.000	0.000	0.000
15	A	377	VAL	0	0.028	0.013	15.408	0.052	0.052	0.000	0.000	0.000	0.000
16	A	378	ASN	0	-0.022	-0.021	18.018	0.034	0.034	0.000	0.000	0.000	0.000
17	A	379	ALA	0	0.030	0.000	21.670	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	380	GLN	0	-0.008	-0.025	24.586	0.011	0.011	0.000	0.000	0.000	0.000
19	A	381	ASN	0	0.012	0.009	19.027	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	382	ALA	0	0.026	0.015	19.969	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	383	GLN	0	-0.003	-0.001	20.162	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	384	LEU	0	0.012	0.019	19.132	0.014	0.014	0.000	0.000	0.000	0.000
23	A	385	SER	0	-0.029	-0.030	16.836	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	386	ASN	0	-0.087	-0.036	18.079	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	387	CYS	0	-0.071	-0.011	19.729	0.026	0.026	0.000	0.000	0.000	0.000
26	A	388	SER	0	-0.024	-0.046	17.975	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	389	ASP	-1	-0.850	-0.945	15.072	-0.171	-0.171	0.000	0.000	0.000	0.000
28	A	390	GLY	0	0.009	-0.006	17.926	0.028	0.028	0.000	0.000	0.000	0.000
29	A	391	ALA	0	-0.050	-0.001	21.279	0.020	0.020	0.000	0.000	0.000	0.000
30	A	392	ALA	0	0.032	-0.007	23.110	0.010	0.010	0.000	0.000	0.000	0.000
31	A	393	GLN	0	-0.045	-0.026	26.418	0.018	0.018	0.000	0.000	0.000	0.000
32	A	394	LEU	0	-0.036	-0.013	26.933	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	395	GLU	-1	-0.775	-0.851	22.458	-0.224	-0.224	0.000	0.000	0.000	0.000
34	A	396	SER	0	-0.044	-0.050	25.728	0.012	0.012	0.000	0.000	0.000	0.000
35	A	398	GLY	0	0.071	0.040	24.267	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	399	THR	0	-0.081	-0.046	26.912	0.013	0.013	0.000	0.000	0.000	0.000
37	A	400	ALA	0	0.034	0.014	26.818	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	401	PRO	0	0.000	0.010	23.346	0.011	0.011	0.000	0.000	0.000	0.000
39	A	402	ASP	-1	-0.800	-0.869	26.480	-0.125	-0.125	0.000	0.000	0.000	0.000
40	A	403	LEU	0	0.018	0.012	26.710	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	404	LYS	1	0.842	0.919	25.634	0.178	0.178	0.000	0.000	0.000	0.000
42	A	405	GLY	0	0.019	0.001	26.726	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	406	ILE	0	-0.039	-0.001	27.318	0.008	0.008	0.000	0.000	0.000	0.000
44	A	407	THR	0	-0.048	-0.028	29.022	0.005	0.005	0.000	0.000	0.000	0.000
45	A	408	GLY	0	0.030	0.010	31.547	0.005	0.005	0.000	0.000	0.000	0.000
46	A	409	TRP	0	0.025	0.019	32.531	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	410	LEU	0	-0.007	0.005	34.413	0.005	0.005	0.000	0.000	0.000	0.000
48	A	411	ASN	0	-0.025	-0.017	36.308	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	412	THR	0	0.001	-0.010	37.194	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	413	PRO	0	0.011	-0.012	40.093	0.003	0.003	0.000	0.000	0.000	0.000
51	A	414	GLY	0	0.003	0.008	43.396	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	415	ASN	0	-0.052	-0.042	38.735	0.000	0.000	0.000	0.000	0.000	0.000
53	A	416	LYS	1	0.961	1.000	38.773	0.032	0.032	0.000	0.000	0.000	0.000
54	A	417	PRO	0	0.027	0.009	35.106	0.001	0.001	0.000	0.000	0.000	0.000
55	A	418	ILE	0	0.007	0.011	35.241	0.002	0.002	0.000	0.000	0.000	0.000
56	A	419	ASP	-1	-0.793	-0.874	34.221	-0.105	-0.105	0.000	0.000	0.000	0.000
57	A	420	LEU	0	0.085	0.043	29.186	0.006	0.006	0.000	0.000	0.000	0.000
58	A	421	LYS	1	0.771	0.866	32.849	0.111	0.111	0.000	0.000	0.000	0.000
59	A	422	SER	0	-0.074	-0.050	36.260	0.004	0.004	0.000	0.000	0.000	0.000
60	A	423	LEU	0	-0.025	-0.007	34.361	0.005	0.005	0.000	0.000	0.000	0.000
61	A	424	ARG	1	0.871	0.947	32.916	0.112	0.112	0.000	0.000	0.000	0.000
62	A	425	GLY	0	0.007	0.006	38.334	0.005	0.005	0.000	0.000	0.000	0.000
63	A	426	LYS	1	0.802	0.900	37.567	0.052	0.052	0.000	0.000	0.000	0.000
64	A	427	VAL	0	0.013	0.025	33.123	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	428	VAL	0	-0.033	-0.034	31.324	0.008	0.008	0.000	0.000	0.000	0.000
66	A	429	LEU	0	0.018	0.015	27.333	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	430	ILE	0	-0.042	-0.023	25.489	0.010	0.010	0.000	0.000	0.000	0.000
68	A	431	ASP	-1	-0.803	-0.890	25.564	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	432	PHE	0	-0.044	-0.023	21.666	0.001	0.001	0.000	0.000	0.000	0.000
70	A	433	TRP	0	-0.018	-0.041	22.904	0.019	0.019	0.000	0.000	0.000	0.000
71	A	434	ALA	0	0.029	0.007	23.426	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	435	TYR	0	-0.041	-0.039	25.262	0.007	0.007	0.000	0.000	0.000	0.000
73	A	436	SER	0	-0.055	-0.045	26.165	0.008	0.008	0.000	0.000	0.000	0.000
74	A	437	CYS	0	0.033	0.025	21.211	0.013	0.013	0.000	0.000	0.000	0.000
75	A	438	ILE	0	0.040	0.013	23.937	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	439	ASN	0	0.047	0.016	19.777	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	440	CYS	0	-0.035	-0.002	22.824	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	441	GLN	0	-0.071	-0.046	25.146	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	442	ARG	1	0.768	0.840	23.477	-0.119	-0.119	0.000	0.000	0.000	0.000
80	A	443	ALA	0	0.005	0.013	25.032	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	444	ILE	0	0.039	0.010	27.181	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	445	PRO	0	0.016	0.006	29.682	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	446	HIS	1	0.791	0.887	29.214	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	447	VAL	0	0.050	0.041	28.351	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	448	VAL	0	-0.031	-0.015	31.620	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	449	GLY	0	0.033	0.026	34.864	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	450	TRP	0	-0.030	-0.024	28.535	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	451	TYR	0	-0.027	-0.029	35.383	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	452	GLN	0	-0.075	-0.049	36.902	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	453	ALA	0	-0.011	0.013	38.564	0.000	0.000	0.000	0.000	0.000	0.000
91	A	454	TYR	0	-0.022	-0.044	35.775	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	455	LYS	1	0.923	0.984	39.527	0.016	0.016	0.000	0.000	0.000	0.000
93	A	456	ASP	-1	-0.900	-0.956	40.394	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	457	SER	0	-0.026	-0.008	40.997	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	458	GLY	0	-0.006	-0.020	40.483	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	459	LEU	0	-0.011	0.020	33.313	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	460	ALA	0	-0.038	-0.016	35.541	0.005	0.005	0.000	0.000	0.000	0.000
98	A	461	VAL	0	0.031	0.010	31.052	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	462	ILE	0	-0.014	-0.011	30.175	0.004	0.004	0.000	0.000	0.000	0.000
100	A	463	GLY	0	0.092	0.053	28.895	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	464	VAL	0	-0.030	-0.018	25.037	0.005	0.005	0.000	0.000	0.000	0.000
102	A	465	HIS	0	0.031	0.028	25.600	0.011	0.011	0.000	0.000	0.000	0.000
103	A	466	THR	0	-0.015	-0.029	20.651	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	467	PRO	0	-0.072	-0.014	22.927	0.011	0.011	0.000	0.000	0.000	0.000
105	A	468	GLH	0	-0.045	-0.044	19.350	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	469	TYR	0	-0.034	-0.033	21.387	0.019	0.019	0.000	0.000	0.000	0.000
107	A	470	ALA	0	0.012	-0.006	24.172	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	471	PHE	0	-0.006	-0.009	26.752	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	472	GLU	-1	-0.750	-0.857	24.986	0.058	0.058	0.000	0.000	0.000	0.000
110	A	473	LYS	1	0.875	0.929	23.549	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	474	VAL	0	-0.014	0.009	29.256	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	475	PRO	0	0.088	0.034	33.030	0.003	0.003	0.000	0.000	0.000	0.000
113	A	476	GLY	0	0.025	0.008	34.698	0.000	0.000	0.000	0.000	0.000	0.000
114	A	477	ASN	0	-0.059	-0.021	32.991	0.001	0.001	0.000	0.000	0.000	0.000
115	A	478	VAL	0	0.065	0.039	30.435	0.003	0.003	0.000	0.000	0.000	0.000
116	A	479	ALA	0	-0.003	0.001	32.897	0.000	0.000	0.000	0.000	0.000	0.000
117	A	480	LYS	1	0.877	0.938	36.372	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	481	GLY	0	0.032	0.025	32.817	0.002	0.002	0.000	0.000	0.000	0.000
119	A	482	ALA	0	0.022	-0.003	33.792	0.001	0.001	0.000	0.000	0.000	0.000
120	A	483	ALA	0	-0.014	-0.005	34.692	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	484	ASN	0	-0.079	-0.056	35.573	0.002	0.002	0.000	0.000	0.000	0.000
122	A	485	LEU	0	0.005	0.019	30.592	0.003	0.003	0.000	0.000	0.000	0.000
123	A	486	GLY	0	0.010	0.013	34.915	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	487	ILE	0	-0.028	-0.009	31.388	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	488	SER	0	0.007	0.005	35.649	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	489	TYR	0	-0.052	-0.040	30.255	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	490	PRO	0	0.009	-0.004	34.574	0.003	0.003	0.000	0.000	0.000	0.000
128	A	491	ILE	0	0.012	0.019	31.169	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	492	ALA	0	0.021	0.012	29.530	0.000	0.000	0.000	0.000	0.000	0.000
130	A	493	LEU	0	0.036	0.012	28.807	0.000	0.000	0.000	0.000	0.000	0.000
131	A	494	ASP	-1	-0.702	-0.832	23.067	-0.107	-0.107	0.000	0.000	0.000	0.000
132	A	495	ASN	0	-0.001	-0.030	24.483	0.003	0.003	0.000	0.000	0.000	0.000
133	A	496	ASN	0	-0.026	-0.002	24.403	0.017	0.017	0.000	0.000	0.000	0.000
134	A	497	TYR	0	0.043	0.031	19.439	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	498	ALA	0	0.016	0.036	20.521	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	499	THR	0	-0.007	-0.018	22.565	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	500	TRP	0	0.019	0.005	15.540	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	501	THR	0	-0.051	-0.034	17.095	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	502	ASN	0	-0.097	-0.051	18.645	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	503	TYR	0	0.012	-0.024	20.798	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	504	ARG	1	0.845	0.938	12.870	0.682	0.682	0.000	0.000	0.000	0.000
142	A	505	ASN	0	0.091	0.058	15.555	-0.057	-0.057	0.000	0.000	0.000	0.000
143	A	506	ARG	1	0.776	0.861	7.499	0.809	0.809	0.000	0.000	0.000	0.000
144	A	507	TYR	0	-0.015	-0.005	10.119	0.025	0.025	0.000	0.000	0.000	0.000
145	A	508	TRP	0	-0.018	0.014	15.865	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	509	PRO	0	0.002	-0.021	19.217	0.032	0.032	0.000	0.000	0.000	0.000
147	A	510	ALA	0	-0.001	-0.003	18.710	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	511	GLU	-1	-0.838	-0.915	20.705	-0.040	-0.040	0.000	0.000	0.000	0.000
149	A	512	TYR	0	0.004	-0.020	18.694	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	513	LEU	0	-0.019	0.003	24.322	0.014	0.014	0.000	0.000	0.000	0.000
151	A	514	ILE	0	-0.007	-0.001	27.556	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	515	ASP	-1	-0.692	-0.813	29.945	-0.105	-0.105	0.000	0.000	0.000	0.000
153	A	516	ALA	0	0.047	0.029	33.332	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	517	THR	0	-0.024	-0.040	34.052	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	518	GLY	0	-0.026	-0.025	32.677	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	519	THR	0	-0.054	-0.019	29.281	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	520	VAL	0	-0.023	-0.015	23.995	0.014	0.014	0.000	0.000	0.000	0.000
158	A	521	ARG	1	0.806	0.884	27.025	0.109	0.109	0.000	0.000	0.000	0.000
159	A	522	HIS	0	0.035	0.028	24.223	0.011	0.011	0.000	0.000	0.000	0.000
160	A	523	ILE	0	-0.010	-0.005	19.254	0.005	0.005	0.000	0.000	0.000	0.000
161	A	524	LYS	1	0.864	0.941	19.512	0.039	0.039	0.000	0.000	0.000	0.000
162	A	525	PHE	0	-0.028	-0.020	14.008	0.008	0.008	0.000	0.000	0.000	0.000
163	A	526	GLY	0	0.015	0.011	17.561	0.022	0.022	0.000	0.000	0.000	0.000
164	A	527	GLU	-1	-0.807	-0.881	18.552	0.084	0.084	0.000	0.000	0.000	0.000
165	A	528	GLY	0	0.061	0.028	21.523	0.014	0.014	0.000	0.000	0.000	0.000
166	A	529	ASP	-1	-0.882	-0.940	22.709	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	530	TYR	0	-0.023	-0.006	25.456	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	531	ASN	0	0.037	0.003	28.258	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	532	VAL	0	0.024	0.048	25.676	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	533	THR	0	0.040	0.017	25.560	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	534	GLU	-1	-0.703	-0.810	28.119	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	535	THR	0	-0.053	-0.042	31.364	0.000	0.000	0.000	0.000	0.000	0.000
173	A	536	LEU	0	0.004	0.011	27.284	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	537	VAL	0	0.013	0.004	30.821	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	538	ARG	1	0.821	0.879	33.057	0.031	0.031	0.000	0.000	0.000	0.000
176	A	539	GLN	0	-0.009	-0.002	33.080	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	540	LEU	0	0.046	0.015	30.715	0.000	0.000	0.000	0.000	0.000	0.000
178	A	541	LEU	0	-0.036	-0.014	35.231	0.000	0.000	0.000	0.000	0.000	0.000
179	A	542	ASN	0	-0.002	0.004	38.339	0.005	0.005	0.000	0.000	0.000	0.000
180	A	543	ASP	-1	-0.844	-0.930	35.360	-0.089	-0.089	0.000	0.000	0.000	0.000
181	A	544	ALA	0	-0.069	-0.030	38.102	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	545	LYS	1	0.834	0.913	39.788	0.047	0.047	0.000	0.000	0.000	0.000
183	A	546	PRO	0	0.037	0.022	42.794	0.003	0.003	0.000	0.000	0.000	0.000
184	A	547	GLY	0	-0.005	0.003	44.213	0.002	0.002	0.000	0.000	0.000	0.000
185	A	548	VAL	0	-0.080	-0.028	42.036	0.004	0.004	0.000	0.000	0.000	0.000
186	A	549	LYS	1	0.939	0.968	44.257	0.027	0.027	0.000	0.000	0.000	0.000
187	A	550	LEU	0	0.014	0.015	39.528	0.000	0.000	0.000	0.000	0.000	0.000
188	A	551	PRO	0	0.030	0.025	41.532	0.002	0.002	0.000	0.000	0.000	0.000
189	A	552	GLN	0	0.038	0.013	41.950	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	553	PRO	0	-0.002	0.003	36.386	0.000	0.000	0.000	0.000	0.000	0.000
191	A	554	SER	0	0.057	0.037	35.842	0.004	0.004	0.000	0.000	0.000	0.000
192	A	555	SER	0	-0.054	-0.037	33.499	0.005	0.005	0.000	0.000	0.000	0.000
193	A	556	THR	0	-0.104	-0.060	35.501	0.004	0.004	0.000	0.000	0.000	0.000
194	A	557	THR	0	-0.020	-0.019	38.745	0.002	0.002	0.000	0.000	0.000	0.000
195	A	558	THR	0	-0.046	-0.023	34.196	0.002	0.002	0.000	0.000	0.000	0.000
196	A	559	PRO	0	0.036	0.024	34.348	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	560	ASP	-1	-0.757	-0.860	28.128	0.037	0.037	0.000	0.000	0.000	0.000
198	A	561	LEU	0	-0.048	-0.034	29.409	0.003	0.003	0.000	0.000	0.000	0.000
199	A	562	THR	0	-0.019	-0.022	23.477	0.008	0.008	0.000	0.000	0.000	0.000
200	A	563	PRO	0	-0.029	-0.009	23.774	0.002	0.002	0.000	0.000	0.000	0.000
201	A	564	ARG	1	0.937	0.971	22.618	-0.187	-0.187	0.000	0.000	0.000	0.000
202	A	565	ALA	0	0.043	0.028	18.293	0.018	0.018	0.000	0.000	0.000	0.000
203	A	566	ALA	0	-0.040	-0.033	18.248	0.024	0.024	0.000	0.000	0.000	0.000
204	A	567	LEU	0	-0.007	0.000	19.624	0.006	0.006	0.000	0.000	0.000	0.000
205	A	568	THR	0	-0.026	-0.022	18.920	0.030	0.030	0.000	0.000	0.000	0.000
206	A	569	PRO	0	0.030	0.018	15.193	-0.034	-0.034	0.000	0.000	0.000	0.000
207	A	570	GLU	-1	-0.734	-0.815	17.190	0.195	0.195	0.000	0.000	0.000	0.000
208	A	571	THR	0	-0.058	0.004	17.795	0.046	0.046	0.000	0.000	0.000	0.000
209	A	572	TYR	0	-0.022	-0.047	15.475	-0.041	-0.041	0.000	0.000	0.000	0.000
210	A	573	PHE	0	0.033	0.008	20.253	0.026	0.026	0.000	0.000	0.000	0.000
211	A	574	GLY	0	0.044	0.045	21.594	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	575	VAL	0	0.011	-0.007	19.776	0.041	0.041	0.000	0.000	0.000	0.000
213	A	576	GLY	0	-0.007	-0.011	17.366	0.040	0.040	0.000	0.000	0.000	0.000
214	A	577	LYS	1	0.832	0.925	15.324	-0.277	-0.277	0.000	0.000	0.000	0.000
215	A	578	VAL	0	-0.032	0.011	16.058	0.044	0.044	0.000	0.000	0.000	0.000
216	A	579	VAL	0	0.005	-0.005	13.146	0.072	0.072	0.000	0.000	0.000	0.000
217	A	580	ASN	0	-0.021	-0.039	15.848	0.053	0.053	0.000	0.000	0.000	0.000
218	A	581	TYR	0	0.036	0.015	18.733	-0.063	-0.063	0.000	0.000	0.000	0.000
219	A	582	GLY	0	-0.022	-0.009	21.410	0.027	0.027	0.000	0.000	0.000	0.000
220	A	583	GLY	0	-0.026	-0.033	23.064	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	584	GLY	0	-0.004	0.016	24.098	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	585	GLY	0	-0.007	-0.005	25.100	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	586	ALA	0	-0.005	-0.002	23.984	0.028	0.028	0.000	0.000	0.000	0.000
224	A	587	TYR	0	-0.045	-0.051	21.442	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	588	ASP	-1	-0.860	-0.929	22.533	0.291	0.291	0.000	0.000	0.000	0.000
226	A	589	GLU	-1	-0.930	-0.972	24.124	0.133	0.133	0.000	0.000	0.000	0.000
227	A	590	GLY	0	0.013	0.011	26.044	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	591	SER	0	-0.064	-0.042	29.846	0.005	0.005	0.000	0.000	0.000	0.000
229	A	592	ALA	0	-0.009	-0.006	30.936	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	593	VAL	0	-0.016	-0.016	33.028	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	594	PHE	0	0.018	0.017	27.411	0.005	0.005	0.000	0.000	0.000	0.000
232	A	595	ASP	-1	-0.809	-0.880	32.093	0.144	0.144	0.000	0.000	0.000	0.000
233	A	596	TYR	0	-0.084	-0.077	30.903	0.018	0.018	0.000	0.000	0.000	0.000
234	A	597	PRO	0	0.019	0.030	27.576	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	598	PRO	0	-0.015	-0.026	30.693	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	599	SER	0	-0.023	-0.005	28.524	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	600	LEU	0	-0.032	-0.004	25.071	0.011	0.011	0.000	0.000	0.000	0.000
238	A	601	ALA	0	0.039	0.023	22.151	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	602	ALA	0	0.057	0.017	22.680	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	603	ASN	0	0.007	0.017	19.556	0.006	0.006	0.000	0.000	0.000	0.000
241	A	604	SER	0	0.032	0.027	20.240	0.060	0.060	0.000	0.000	0.000	0.000
242	A	605	PHE	0	-0.011	-0.003	21.279	-0.042	-0.042	0.000	0.000	0.000	0.000
243	A	606	ALA	0	0.009	0.002	24.757	0.022	0.022	0.000	0.000	0.000	0.000
244	A	607	LEU	0	0.022	0.015	27.252	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	608	ARG	1	0.837	0.882	29.977	-0.146	-0.146	0.000	0.000	0.000	0.000
246	A	609	GLY	0	0.082	0.062	33.734	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	610	ARG	1	0.841	0.894	34.402	-0.105	-0.105	0.000	0.000	0.000	0.000
248	A	611	TRP	0	-0.038	-0.033	30.511	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	612	ALA	0	-0.008	-0.006	30.962	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	613	LEU	0	-0.014	0.012	24.966	0.001	0.001	0.000	0.000	0.000	0.000
251	A	614	ASP	-1	-0.702	-0.851	25.687	0.135	0.135	0.000	0.000	0.000	0.000
252	A	615	TYR	0	-0.014	-0.004	18.791	0.033	0.033	0.000	0.000	0.000	0.000
253	A	616	GLN	0	-0.112	-0.057	21.736	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	617	GLY	0	-0.002	-0.019	23.619	0.011	0.011	0.000	0.000	0.000	0.000
255	A	618	ALA	0	0.015	0.027	25.231	0.005	0.005	0.000	0.000	0.000	0.000
256	A	619	THR	0	-0.002	-0.004	27.734	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	620	SER	0	0.002	-0.005	31.386	0.004	0.004	0.000	0.000	0.000	0.000
258	A	621	ASP	-1	-0.754	-0.872	34.160	0.097	0.097	0.000	0.000	0.000	0.000
259	A	622	GLY	0	0.013	0.005	36.230	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	623	ASN	0	-0.033	-0.024	38.795	0.002	0.002	0.000	0.000	0.000	0.000
261	A	624	ASP	-1	-0.862	-0.924	38.691	0.115	0.115	0.000	0.000	0.000	0.000
262	A	625	ALA	0	-0.040	0.010	34.844	0.007	0.007	0.000	0.000	0.000	0.000
263	A	626	ALA	0	-0.034	-0.030	34.500	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	627	ILE	0	0.023	0.021	28.293	0.010	0.010	0.000	0.000	0.000	0.000
265	A	628	LYS	1	0.910	0.984	30.006	-0.214	-0.214	0.000	0.000	0.000	0.000
266	A	629	LEU	0	0.006	-0.006	24.136	0.019	0.019	0.000	0.000	0.000	0.000
267	A	630	ASN	0	-0.016	0.003	25.630	-0.040	-0.040	0.000	0.000	0.000	0.000
268	A	631	TYR	0	0.014	-0.009	24.090	0.023	0.023	0.000	0.000	0.000	0.000
269	A	632	HIS	0	-0.011	-0.021	21.863	-0.034	-0.034	0.000	0.000	0.000	0.000
270	A	633	ALA	0	0.014	-0.004	23.723	0.009	0.009	0.000	0.000	0.000	0.000
271	A	634	LYS	1	0.823	0.910	26.321	-0.108	-0.108	0.000	0.000	0.000	0.000
272	A	635	ASP	-1	-0.802	-0.863	28.395	0.104	0.104	0.000	0.000	0.000	0.000
273	A	636	VAL	0	0.015	0.012	27.000	0.015	0.015	0.000	0.000	0.000	0.000
274	A	637	TYR	0	0.011	-0.004	27.089	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	638	ILE	0	0.005	0.010	26.900	0.015	0.015	0.000	0.000	0.000	0.000
276	A	639	VAL	0	0.005	0.017	25.014	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	640	VAL	0	0.003	-0.001	27.882	0.010	0.010	0.000	0.000	0.000	0.000
278	A	641	GLY	0	0.042	0.000	30.673	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	642	GLY	0	0.026	0.028	32.952	0.005	0.005	0.000	0.000	0.000	0.000
280	A	643	THR	0	-0.013	-0.033	36.097	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	644	GLY	0	0.023	0.016	39.653	0.001	0.001	0.000	0.000	0.000	0.000
282	A	645	THR	0	-0.071	-0.039	40.235	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	646	LEU	0	0.035	0.036	33.745	0.005	0.005	0.000	0.000	0.000	0.000
284	A	647	THR	0	-0.011	-0.010	37.816	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	648	VAL	0	0.004	0.010	34.394	0.008	0.008	0.000	0.000	0.000	0.000
286	A	649	VAL	0	-0.015	-0.014	36.066	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	650	ARG	1	0.815	0.875	32.634	-0.126	-0.126	0.000	0.000	0.000	0.000
288	A	651	ASP	-1	-0.825	-0.896	36.018	0.117	0.117	0.000	0.000	0.000	0.000
289	A	652	GLY	0	0.006	0.004	38.253	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	653	LYS	1	0.868	0.936	40.196	-0.105	-0.105	0.000	0.000	0.000	0.000
291	A	654	PRO	0	0.009	0.001	39.885	0.006	0.006	0.000	0.000	0.000	0.000
292	A	655	ALA	0	-0.006	0.003	39.276	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	656	THR	0	-0.004	-0.012	40.069	0.004	0.004	0.000	0.000	0.000	0.000
294	A	657	LEU	0	0.006	0.006	36.360	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	658	PRO	0	0.032	0.011	39.666	0.003	0.003	0.000	0.000	0.000	0.000
296	A	659	ILE	0	-0.018	0.002	35.636	0.001	0.001	0.000	0.000	0.000	0.000
297	A	660	SER	0	0.002	-0.003	38.618	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	661	GLY	0	0.006	0.015	38.396	0.000	0.000	0.000	0.000	0.000	0.000
299	A	662	PRO	0	-0.033	-0.031	34.611	0.002	0.002	0.000	0.000	0.000	0.000
300	A	663	PRO	0	0.030	0.027	30.582	0.002	0.002	0.000	0.000	0.000	0.000
301	A	664	THR	0	-0.002	0.009	30.246	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	665	THR	0	0.019	0.028	27.536	0.008	0.008	0.000	0.000	0.000	0.000
303	A	666	HIS	0	0.015	0.011	30.108	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	667	GLN	0	-0.029	-0.030	31.625	0.005	0.005	0.000	0.000	0.000	0.000
305	A	668	VAL	0	-0.018	-0.015	30.818	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	669	VAL	0	-0.022	-0.009	31.232	0.000	0.000	0.000	0.000	0.000	0.000
307	A	670	ALA	0	0.019	0.019	32.345	0.002	0.002	0.000	0.000	0.000	0.000
308	A	671	GLY	0	0.027	0.033	33.052	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	672	TYR	0	0.036	0.007	34.376	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	673	ARG	1	0.925	0.954	31.962	-0.138	-0.138	0.000	0.000	0.000	0.000
311	A	674	LEU	0	-0.014	0.021	24.950	0.003	0.003	0.000	0.000	0.000	0.000
312	A	675	ALA	0	-0.030	-0.019	28.801	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	676	SER	0	0.006	-0.008	26.053	0.012	0.012	0.000	0.000	0.000	0.000
314	A	677	GLU	-1	-0.850	-0.892	27.875	0.135	0.135	0.000	0.000	0.000	0.000
315	A	678	THR	0	-0.007	-0.022	28.643	0.017	0.017	0.000	0.000	0.000	0.000
316	A	679	LEU	0	-0.082	-0.036	29.744	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	680	GLU	-1	-0.818	-0.870	31.537	0.153	0.153	0.000	0.000	0.000	0.000
318	A	681	VAL	0	-0.003	-0.015	31.549	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	682	ARG	1	0.903	0.937	33.701	-0.109	-0.109	0.000	0.000	0.000	0.000
320	A	683	PRO	0	0.017	0.016	32.891	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	684	SER	0	0.046	0.035	36.131	0.000	0.000	0.000	0.000	0.000	0.000
322	A	685	LYS	1	0.826	0.899	37.585	-0.091	-0.091	0.000	0.000	0.000	0.000
323	A	686	GLY	0	-0.020	-0.005	36.727	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	687	LEU	0	-0.090	-0.019	34.453	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	688	GLN	0	-0.027	-0.020	28.496	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	689	VAL	0	-0.003	-0.006	26.763	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	690	PHE	0	0.013	0.003	24.484	0.008	0.008	0.000	0.000	0.000	0.000
328	A	691	SER	0	-0.014	-0.030	21.918	0.021	0.021	0.000	0.000	0.000	0.000
329	A	692	PHE	0	0.016	0.021	23.221	-0.026	-0.026	0.000	0.000	0.000	0.000
330	A	693	THR	0	0.007	0.004	21.469	0.022	0.022	0.000	0.000	0.000	0.000
331	A	694	TYR	0	0.011	-0.019	21.503	-0.022	-0.022	0.000	0.000	0.000	0.000
332	A	695	GLY	0	-0.010	-0.014	24.487	-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)