FMO DATABASE

FMODB ID: 8N29Y

Calculation Name: 2WOZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WOZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ER30

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

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	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4594784.216807
FMO2-HF: Nuclear repulsion	4472768.357785
FMO2-HF: Total energy	-122015.859022
FMO2-MP2: Total energy	-122368.505666

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:289:PRO)

Summations of interaction energy for fragment #1(A:289:PRO)

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.
-2.3	-0.018	0.011	-1.207	-1.086	0.002

Interaction energy analysis for fragmet #1(A:289:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.013

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	291	TYR	0	-0.016	-0.017	3.515	-1.845	0.437	0.011	-1.207	-1.086	0.002
4	A	292	LEU	0	0.007	-0.003	6.230	0.287	0.287	0.000	0.000	0.000	0.000
5	A	293	ASN	0	-0.039	-0.023	9.487	0.223	0.223	0.000	0.000	0.000	0.000
6	A	294	ASP	-1	-0.902	-0.934	10.722	-0.976	-0.976	0.000	0.000	0.000	0.000
7	A	295	ILE	0	-0.031	-0.016	12.137	0.004	0.004	0.000	0.000	0.000	0.000
8	A	296	PRO	0	-0.003	0.008	15.185	0.016	0.016	0.000	0.000	0.000	0.000
9	A	297	ARG	1	0.970	0.979	17.134	0.284	0.284	0.000	0.000	0.000	0.000
10	A	298	HIS	0	0.035	0.016	20.479	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	299	GLY	0	-0.004	0.000	23.690	0.004	0.004	0.000	0.000	0.000	0.000
12	A	300	MET	0	-0.020	-0.027	25.218	0.006	0.006	0.000	0.000	0.000	0.000
13	A	301	PHE	0	-0.005	-0.002	28.125	0.010	0.010	0.000	0.000	0.000	0.000
14	A	302	VAL	0	0.010	0.022	26.871	0.010	0.010	0.000	0.000	0.000	0.000
15	A	303	LYS	1	0.849	0.910	24.446	0.142	0.142	0.000	0.000	0.000	0.000
16	A	304	ASP	-1	-0.906	-0.943	24.500	-0.145	-0.145	0.000	0.000	0.000	0.000
17	A	305	LEU	0	-0.054	-0.030	26.686	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	306	ILE	0	0.016	-0.001	28.202	0.004	0.004	0.000	0.000	0.000	0.000
19	A	307	LEU	0	-0.034	-0.007	31.393	0.000	0.000	0.000	0.000	0.000	0.000
20	A	308	LEU	0	0.014	0.004	34.761	0.004	0.004	0.000	0.000	0.000	0.000
21	A	309	VAL	0	0.013	-0.006	37.575	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	310	ASN	0	0.057	0.041	41.189	0.001	0.001	0.000	0.000	0.000	0.000
23	A	311	ASP	-1	-0.817	-0.891	44.403	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	312	THR	0	-0.071	-0.039	46.202	0.001	0.001	0.000	0.000	0.000	0.000
25	A	313	ALA	0	-0.019	-0.015	43.265	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	314	ALA	0	0.022	0.023	40.537	0.001	0.001	0.000	0.000	0.000	0.000
27	A	315	VAL	0	0.001	-0.009	36.942	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	316	ALA	0	0.008	0.016	33.145	0.001	0.001	0.000	0.000	0.000	0.000
29	A	317	TYR	0	0.013	-0.017	30.364	0.001	0.001	0.000	0.000	0.000	0.000
30	A	318	ASP	-1	-0.756	-0.872	25.923	-0.144	-0.144	0.000	0.000	0.000	0.000
31	A	319	PRO	0	-0.030	-0.023	25.445	0.002	0.002	0.000	0.000	0.000	0.000
32	A	320	MET	0	-0.082	-0.041	21.796	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	321	GLU	-1	-0.907	-0.958	23.718	-0.174	-0.174	0.000	0.000	0.000	0.000
34	A	322	ASN	0	-0.056	-0.016	26.523	0.011	0.011	0.000	0.000	0.000	0.000
35	A	323	GLU	-1	-0.825	-0.875	29.494	-0.107	-0.107	0.000	0.000	0.000	0.000
36	A	324	CYS	0	-0.090	-0.064	32.073	0.003	0.003	0.000	0.000	0.000	0.000
37	A	325	TYR	0	-0.089	-0.067	31.858	0.003	0.003	0.000	0.000	0.000	0.000
38	A	326	LEU	0	-0.019	-0.004	36.769	0.002	0.002	0.000	0.000	0.000	0.000
39	A	327	THR	0	-0.015	-0.025	36.739	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	328	ALA	0	0.049	0.019	39.542	0.000	0.000	0.000	0.000	0.000	0.000
41	A	329	LEU	0	0.014	0.013	43.263	0.000	0.000	0.000	0.000	0.000	0.000
42	A	330	ALA	0	0.001	-0.018	44.938	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	331	GLU	-1	-0.926	-0.945	47.090	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	332	GLN	0	-0.003	-0.009	49.698	0.002	0.002	0.000	0.000	0.000	0.000
45	A	333	ILE	0	-0.028	0.002	45.675	0.002	0.002	0.000	0.000	0.000	0.000
46	A	334	PRO	0	-0.049	-0.027	49.001	0.001	0.001	0.000	0.000	0.000	0.000
47	A	335	ARG	1	0.899	0.929	48.361	0.028	0.028	0.000	0.000	0.000	0.000
48	A	336	ASN	0	-0.039	0.000	47.851	0.000	0.000	0.000	0.000	0.000	0.000
49	A	337	HIS	0	-0.031	-0.016	43.636	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	338	SER	0	0.018	0.026	43.084	0.000	0.000	0.000	0.000	0.000	0.000
51	A	339	SER	0	0.019	-0.005	40.222	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	340	ILE	0	-0.004	0.002	37.256	0.001	0.001	0.000	0.000	0.000	0.000
53	A	341	VAL	0	-0.014	-0.008	34.593	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	342	THR	0	-0.051	-0.026	35.784	0.002	0.002	0.000	0.000	0.000	0.000
55	A	343	GLN	0	-0.075	-0.041	33.180	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	344	GLN	0	-0.005	-0.015	33.083	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	345	ASN	0	0.027	0.006	32.523	0.001	0.001	0.000	0.000	0.000	0.000
58	A	346	GLN	0	0.008	0.015	35.439	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	347	VAL	0	0.041	0.024	37.488	0.001	0.001	0.000	0.000	0.000	0.000
60	A	348	TYR	0	-0.002	-0.009	39.749	0.002	0.002	0.000	0.000	0.000	0.000
61	A	349	VAL	0	-0.002	0.003	42.066	0.000	0.000	0.000	0.000	0.000	0.000
62	A	350	VAL	0	0.001	0.004	44.729	0.001	0.001	0.000	0.000	0.000	0.000
63	A	351	GLY	0	0.041	0.014	47.177	0.000	0.000	0.000	0.000	0.000	0.000
64	A	352	GLY	0	0.023	0.008	49.805	0.000	0.000	0.000	0.000	0.000	0.000
65	A	353	LEU	0	-0.009	0.013	52.930	0.001	0.001	0.000	0.000	0.000	0.000
66	A	354	TYR	0	0.019	0.001	56.541	0.000	0.000	0.000	0.000	0.000	0.000
67	A	355	VAL	0	-0.007	0.014	56.113	0.000	0.000	0.000	0.000	0.000	0.000
68	A	363	PRO	0	0.017	0.001	62.075	0.000	0.000	0.000	0.000	0.000	0.000
69	A	364	LEU	0	-0.080	-0.037	59.785	0.000	0.000	0.000	0.000	0.000	0.000
70	A	365	GLN	0	0.031	0.021	56.857	0.000	0.000	0.000	0.000	0.000	0.000
71	A	366	SER	0	0.048	-0.002	52.251	0.001	0.001	0.000	0.000	0.000	0.000
72	A	367	TYR	0	-0.025	-0.005	51.763	0.000	0.000	0.000	0.000	0.000	0.000
73	A	368	PHE	0	-0.029	-0.032	45.706	0.000	0.000	0.000	0.000	0.000	0.000
74	A	369	PHE	0	0.012	0.010	47.334	0.000	0.000	0.000	0.000	0.000	0.000
75	A	370	GLN	0	0.030	0.016	43.407	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	371	LEU	0	-0.013	0.011	40.266	0.001	0.001	0.000	0.000	0.000	0.000
77	A	372	ASP	-1	-0.779	-0.851	42.410	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	373	ASN	0	-0.067	-0.056	38.320	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	374	VAL	0	-0.040	-0.011	40.866	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	375	SER	0	-0.023	-0.045	43.068	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	376	SER	0	-0.053	-0.020	41.474	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	377	GLU	-1	-0.933	-0.957	43.810	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	378	TRP	0	-0.025	-0.024	42.197	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	379	VAL	0	0.018	0.014	47.300	0.002	0.002	0.000	0.000	0.000	0.000
85	A	380	GLY	0	0.010	0.006	49.062	0.000	0.000	0.000	0.000	0.000	0.000
86	A	381	LEU	0	-0.036	-0.022	47.658	0.000	0.000	0.000	0.000	0.000	0.000
87	A	382	PRO	0	-0.012	-0.016	51.740	0.001	0.001	0.000	0.000	0.000	0.000
88	A	383	PRO	0	0.040	0.026	52.748	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	384	LEU	0	0.009	0.018	50.252	0.001	0.001	0.000	0.000	0.000	0.000
90	A	385	PRO	0	-0.030	-0.041	53.118	0.001	0.001	0.000	0.000	0.000	0.000
91	A	386	SER	0	-0.017	0.001	55.198	0.001	0.001	0.000	0.000	0.000	0.000
92	A	387	ALA	0	0.032	0.035	54.697	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	388	ARG	1	0.826	0.907	50.552	0.018	0.018	0.000	0.000	0.000	0.000
94	A	389	CYS	0	-0.034	-0.018	50.003	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	390	LEU	0	0.021	-0.012	47.130	0.001	0.001	0.000	0.000	0.000	0.000
96	A	391	PHE	0	0.030	0.032	46.011	0.002	0.002	0.000	0.000	0.000	0.000
97	A	392	GLY	0	0.034	0.018	42.753	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	393	LEU	0	-0.004	-0.011	41.014	0.001	0.001	0.000	0.000	0.000	0.000
99	A	394	GLY	0	0.012	0.004	38.970	0.000	0.000	0.000	0.000	0.000	0.000
100	A	395	GLU	-1	-0.770	-0.870	37.402	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	396	VAL	0	-0.010	0.014	37.830	0.000	0.000	0.000	0.000	0.000	0.000
102	A	397	ASP	-1	-0.852	-0.904	38.278	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	398	ASP	-1	-0.827	-0.904	39.030	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	399	LYS	1	0.827	0.907	40.768	0.034	0.034	0.000	0.000	0.000	0.000
105	A	400	ILE	0	0.029	0.020	41.788	0.001	0.001	0.000	0.000	0.000	0.000
106	A	401	TYR	0	-0.011	-0.024	42.740	0.003	0.003	0.000	0.000	0.000	0.000
107	A	402	VAL	0	0.022	0.017	44.022	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	403	VAL	0	-0.016	-0.012	44.103	0.002	0.002	0.000	0.000	0.000	0.000
109	A	404	ALA	0	0.038	0.022	46.928	0.000	0.000	0.000	0.000	0.000	0.000
110	A	405	GLY	0	0.065	0.041	49.602	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	406	LYS	1	0.763	0.857	51.115	0.011	0.011	0.000	0.000	0.000	0.000
112	A	407	ASP	-1	-0.801	-0.903	53.378	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	408	LEU	0	-0.034	-0.035	53.805	0.001	0.001	0.000	0.000	0.000	0.000
114	A	409	GLN	0	-0.051	-0.022	57.323	0.000	0.000	0.000	0.000	0.000	0.000
115	A	410	THR	0	-0.017	-0.020	59.750	0.001	0.001	0.000	0.000	0.000	0.000
116	A	411	GLU	-1	-0.829	-0.891	57.494	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	412	ALA	0	-0.022	0.002	57.470	0.000	0.000	0.000	0.000	0.000	0.000
118	A	413	SER	0	-0.040	-0.051	53.537	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	414	LEU	0	-0.037	-0.015	52.816	0.000	0.000	0.000	0.000	0.000	0.000
120	A	415	ASP	-1	-0.788	-0.873	51.391	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	416	SER	0	-0.051	-0.040	51.322	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	417	VAL	0	-0.008	-0.007	47.017	0.000	0.000	0.000	0.000	0.000	0.000
123	A	418	LEU	0	0.004	0.024	49.150	0.000	0.000	0.000	0.000	0.000	0.000
124	A	419	CYS	0	-0.037	-0.022	45.797	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	420	TYR	0	0.062	0.022	46.918	0.001	0.001	0.000	0.000	0.000	0.000
126	A	421	ASP	-1	-0.787	-0.886	46.701	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	422	PRO	0	0.013	-0.006	44.327	0.001	0.001	0.000	0.000	0.000	0.000
128	A	423	VAL	0	-0.025	-0.006	46.663	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	424	ALA	0	-0.022	-0.016	49.192	0.001	0.001	0.000	0.000	0.000	0.000
130	A	425	ALA	0	0.008	0.009	51.082	0.002	0.002	0.000	0.000	0.000	0.000
131	A	426	LYS	1	0.828	0.907	51.525	0.029	0.029	0.000	0.000	0.000	0.000
132	A	427	TRP	0	0.026	0.028	47.323	0.000	0.000	0.000	0.000	0.000	0.000
133	A	428	SER	0	-0.066	-0.025	51.427	0.001	0.001	0.000	0.000	0.000	0.000
134	A	429	GLU	-1	-0.768	-0.854	51.889	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	430	VAL	0	-0.022	-0.017	47.952	0.000	0.000	0.000	0.000	0.000	0.000
136	A	431	LYS	1	0.846	0.920	49.235	0.008	0.008	0.000	0.000	0.000	0.000
137	A	432	ASN	0	0.041	0.013	49.443	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	433	LEU	0	0.012	0.005	45.156	0.001	0.001	0.000	0.000	0.000	0.000
139	A	434	PRO	0	-0.059	-0.034	47.128	0.001	0.001	0.000	0.000	0.000	0.000
140	A	435	ILE	0	-0.044	-0.016	47.022	0.002	0.002	0.000	0.000	0.000	0.000
141	A	436	LYS	1	0.853	0.925	50.628	0.005	0.005	0.000	0.000	0.000	0.000
142	A	437	VAL	0	-0.043	-0.025	46.691	0.001	0.001	0.000	0.000	0.000	0.000
143	A	438	TYR	0	0.054	0.019	48.552	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	439	GLY	0	0.035	0.003	45.826	0.002	0.002	0.000	0.000	0.000	0.000
145	A	440	HIS	0	-0.026	-0.007	43.220	0.002	0.002	0.000	0.000	0.000	0.000
146	A	441	ASN	0	-0.027	-0.011	38.321	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	442	VAL	0	-0.059	-0.035	39.104	0.003	0.003	0.000	0.000	0.000	0.000
148	A	443	ILE	0	0.045	0.036	33.587	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	444	SER	0	-0.010	-0.039	35.050	0.005	0.005	0.000	0.000	0.000	0.000
150	A	445	HIS	0	0.025	0.006	27.548	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	446	ASN	0	-0.019	-0.013	28.315	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	447	GLY	0	0.025	0.018	32.303	0.003	0.003	0.000	0.000	0.000	0.000
153	A	448	MET	0	-0.046	0.015	35.552	0.004	0.004	0.000	0.000	0.000	0.000
154	A	449	ILE	0	0.019	0.017	36.551	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	450	TYR	0	0.003	-0.012	33.937	0.005	0.005	0.000	0.000	0.000	0.000
156	A	451	CYS	0	-0.013	0.005	38.490	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	452	LEU	0	-0.036	-0.016	35.799	0.003	0.003	0.000	0.000	0.000	0.000
158	A	453	GLY	0	0.070	0.040	40.114	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	454	GLY	0	0.017	-0.013	42.355	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	455	LYS	1	0.849	0.928	45.342	0.007	0.007	0.000	0.000	0.000	0.000
161	A	456	THR	0	0.000	-0.019	48.952	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	457	ASP	-1	-0.780	-0.895	51.434	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	458	ASP	-1	-0.853	-0.874	53.319	0.002	0.002	0.000	0.000	0.000	0.000
164	A	459	LYS	1	0.851	0.906	53.201	0.002	0.002	0.000	0.000	0.000	0.000
165	A	460	LYS	1	0.872	0.952	50.742	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	461	CYS	0	-0.014	0.012	45.592	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	462	THR	0	-0.008	-0.006	45.003	0.002	0.002	0.000	0.000	0.000	0.000
168	A	463	ASN	0	0.025	-0.009	41.401	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	464	ARG	1	0.846	0.901	41.314	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	465	VAL	0	0.013	0.010	37.227	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	466	PHE	0	-0.023	-0.015	40.631	0.002	0.002	0.000	0.000	0.000	0.000
172	A	467	ILE	0	-0.007	-0.004	37.125	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	468	TYR	0	0.050	0.022	40.313	0.002	0.002	0.000	0.000	0.000	0.000
174	A	469	ASN	0	0.003	-0.037	39.541	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	470	PRO	0	0.066	0.031	40.791	0.002	0.002	0.000	0.000	0.000	0.000
176	A	471	LYS	1	0.802	0.899	38.886	0.035	0.035	0.000	0.000	0.000	0.000
177	A	472	LYS	1	0.846	0.899	42.608	0.013	0.013	0.000	0.000	0.000	0.000
178	A	473	GLY	0	0.022	0.044	45.949	0.001	0.001	0.000	0.000	0.000	0.000
179	A	474	ASP	-1	-0.863	-0.917	45.219	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	475	TRP	0	0.054	0.006	42.100	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	476	LYS	1	0.782	0.874	42.803	0.004	0.004	0.000	0.000	0.000	0.000
182	A	477	ASP	-1	-0.759	-0.852	42.842	0.002	0.002	0.000	0.000	0.000	0.000
183	A	478	LEU	0	-0.039	-0.018	36.612	0.001	0.001	0.000	0.000	0.000	0.000
184	A	479	ALA	0	0.018	0.007	36.815	0.001	0.001	0.000	0.000	0.000	0.000
185	A	480	PRO	0	0.000	0.006	38.216	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	481	MET	0	-0.047	0.005	37.113	0.003	0.003	0.000	0.000	0.000	0.000
187	A	482	LYS	1	0.803	0.870	33.264	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	483	THR	0	0.003	-0.005	37.544	0.001	0.001	0.000	0.000	0.000	0.000
189	A	484	PRO	0	-0.014	-0.015	40.107	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	485	ARG	1	0.787	0.885	35.842	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	486	SER	0	-0.023	0.003	42.529	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	487	MET	0	-0.004	0.000	42.912	0.001	0.001	0.000	0.000	0.000	0.000
193	A	488	PHE	0	0.031	0.024	36.830	0.001	0.001	0.000	0.000	0.000	0.000
194	A	489	GLY	0	0.082	0.066	35.234	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	490	VAL	0	-0.056	-0.042	33.339	0.004	0.004	0.000	0.000	0.000	0.000
196	A	491	ALA	0	0.029	0.022	28.997	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	492	ILE	0	-0.010	0.001	27.011	0.007	0.007	0.000	0.000	0.000	0.000
198	A	493	HIS	0	-0.019	-0.015	21.427	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	494	LYS	1	0.792	0.894	17.424	0.079	0.079	0.000	0.000	0.000	0.000
200	A	495	GLY	0	0.000	0.000	22.007	0.011	0.011	0.000	0.000	0.000	0.000
201	A	496	LYS	1	0.772	0.878	23.254	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	497	ILE	0	0.039	0.018	27.439	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	498	VAL	0	-0.004	0.005	26.662	0.007	0.007	0.000	0.000	0.000	0.000
204	A	499	ILE	0	-0.035	-0.023	29.994	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	500	ALA	0	0.024	-0.003	31.842	0.004	0.004	0.000	0.000	0.000	0.000
206	A	501	GLY	0	0.076	0.054	33.875	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	502	GLY	0	-0.042	-0.033	36.994	0.001	0.001	0.000	0.000	0.000	0.000
208	A	503	VAL	0	-0.042	-0.021	40.548	0.001	0.001	0.000	0.000	0.000	0.000
209	A	504	THR	0	0.000	-0.030	41.783	0.000	0.000	0.000	0.000	0.000	0.000
210	A	505	GLU	-1	-0.936	-0.995	44.977	0.007	0.007	0.000	0.000	0.000	0.000
211	A	506	ASP	-1	-0.921	-0.945	44.825	0.012	0.012	0.000	0.000	0.000	0.000
212	A	507	GLY	0	0.025	0.030	46.631	0.000	0.000	0.000	0.000	0.000	0.000
213	A	508	LEU	0	-0.052	-0.035	42.547	0.000	0.000	0.000	0.000	0.000	0.000
214	A	509	SER	0	0.055	0.031	39.305	0.002	0.002	0.000	0.000	0.000	0.000
215	A	510	ALA	0	0.093	0.053	35.300	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	511	SER	0	-0.003	0.005	34.486	0.000	0.000	0.000	0.000	0.000	0.000
217	A	512	VAL	0	0.029	0.021	29.257	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	513	GLU	-1	-0.771	-0.851	31.361	0.024	0.024	0.000	0.000	0.000	0.000
219	A	514	ALA	0	0.030	0.002	28.142	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	515	PHE	0	0.012	0.018	30.118	0.007	0.007	0.000	0.000	0.000	0.000
221	A	516	ASP	-1	-0.717	-0.851	26.090	0.025	0.025	0.000	0.000	0.000	0.000
222	A	517	LEU	0	0.007	0.008	28.533	0.004	0.004	0.000	0.000	0.000	0.000
223	A	518	LYS	1	0.776	0.869	23.786	-0.040	-0.040	0.000	0.000	0.000	0.000
224	A	519	THR	0	-0.052	-0.044	27.490	0.005	0.005	0.000	0.000	0.000	0.000
225	A	520	ASN	0	-0.063	-0.014	30.141	0.005	0.005	0.000	0.000	0.000	0.000
226	A	521	LYS	1	0.985	0.986	30.736	-0.056	-0.056	0.000	0.000	0.000	0.000
227	A	522	TRP	0	0.039	0.026	31.043	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	523	GLU	-1	-0.828	-0.886	25.649	0.047	0.047	0.000	0.000	0.000	0.000
229	A	524	VAL	0	-0.044	-0.043	29.117	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	525	MET	0	-0.019	0.001	24.442	0.005	0.005	0.000	0.000	0.000	0.000
231	A	526	THR	0	0.008	-0.023	25.276	0.001	0.001	0.000	0.000	0.000	0.000
232	A	527	GLU	-1	-0.932	-0.951	28.094	0.015	0.015	0.000	0.000	0.000	0.000
233	A	528	PHE	0	-0.027	-0.017	30.748	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	529	PRO	0	-0.011	-0.018	30.680	0.003	0.003	0.000	0.000	0.000	0.000
235	A	530	GLN	0	0.023	0.024	33.351	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	531	GLU	-1	-0.936	-0.965	36.955	0.004	0.004	0.000	0.000	0.000	0.000
237	A	532	ARG	1	0.751	0.836	35.996	0.019	0.019	0.000	0.000	0.000	0.000
238	A	533	SER	0	-0.008	0.005	39.550	0.001	0.001	0.000	0.000	0.000	0.000
239	A	534	SER	0	-0.006	-0.041	40.585	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	535	ILE	0	0.021	0.033	34.043	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	536	SER	0	-0.001	0.015	35.436	0.000	0.000	0.000	0.000	0.000	0.000
242	A	537	LEU	0	-0.027	-0.025	30.406	0.000	0.000	0.000	0.000	0.000	0.000
243	A	538	VAL	0	-0.004	0.006	28.799	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	539	SER	0	-0.010	-0.030	25.152	0.001	0.001	0.000	0.000	0.000	0.000
245	A	540	LEU	0	0.009	0.005	24.338	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	541	ALA	0	0.050	0.022	20.943	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	542	GLY	0	-0.015	-0.013	19.063	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	543	SER	0	-0.059	-0.022	19.556	0.013	0.013	0.000	0.000	0.000	0.000
249	A	544	LEU	0	0.006	0.013	21.564	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	545	TYR	0	0.017	0.001	22.786	0.000	0.000	0.000	0.000	0.000	0.000
251	A	546	ALA	0	-0.009	-0.005	27.463	0.004	0.004	0.000	0.000	0.000	0.000
252	A	547	ILE	0	-0.008	-0.015	30.949	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	548	GLY	0	0.071	0.046	33.980	0.002	0.002	0.000	0.000	0.000	0.000
254	A	549	GLY	0	0.005	0.008	36.762	0.002	0.002	0.000	0.000	0.000	0.000
255	A	550	PHE	0	-0.068	-0.044	39.462	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	551	ALA	0	-0.041	-0.012	42.649	0.002	0.002	0.000	0.000	0.000	0.000
257	A	552	MET	0	0.031	0.024	41.839	0.000	0.000	0.000	0.000	0.000	0.000
258	A	553	ILE	0	0.020	0.008	42.225	0.001	0.001	0.000	0.000	0.000	0.000
259	A	554	GLN	0	-0.126	-0.081	46.604	0.000	0.000	0.000	0.000	0.000	0.000
260	A	555	LEU	0	-0.011	0.003	45.125	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	556	GLU	-1	-0.848	-0.929	48.646	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	557	SER	0	-0.106	-0.054	51.243	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	558	LYS	1	0.867	0.956	49.567	0.014	0.014	0.000	0.000	0.000	0.000
264	A	559	GLU	-1	-0.804	-0.876	53.118	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	560	PHE	0	0.038	-0.021	46.993	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	561	ALA	0	0.002	-0.017	49.896	0.001	0.001	0.000	0.000	0.000	0.000
267	A	562	PRO	0	-0.020	-0.020	46.390	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	563	THR	0	0.018	0.014	45.724	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	564	GLU	-1	-0.771	-0.833	42.431	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	565	VAL	0	-0.010	0.004	38.364	0.000	0.000	0.000	0.000	0.000	0.000
271	A	566	ASN	0	-0.026	-0.024	38.765	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	567	ASP	-1	-0.729	-0.819	34.261	-0.032	-0.032	0.000	0.000	0.000	0.000
273	A	568	ILE	0	-0.009	-0.012	29.167	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	569	TRP	0	-0.039	-0.021	28.767	0.001	0.001	0.000	0.000	0.000	0.000
275	A	570	LYS	1	0.876	0.914	19.469	0.078	0.078	0.000	0.000	0.000	0.000
276	A	571	TYR	0	-0.037	-0.021	22.040	0.010	0.010	0.000	0.000	0.000	0.000
277	A	572	GLU	-1	-0.837	-0.880	19.884	-0.073	-0.073	0.000	0.000	0.000	0.000
278	A	573	ASP	-1	-0.759	-0.871	17.593	-0.020	-0.020	0.000	0.000	0.000	0.000
279	A	574	ASP	-1	-0.943	-0.949	13.563	0.086	0.086	0.000	0.000	0.000	0.000
280	A	575	LYS	1	0.783	0.854	16.655	0.001	0.001	0.000	0.000	0.000	0.000
281	A	576	LYS	1	0.859	0.930	18.553	-0.062	-0.062	0.000	0.000	0.000	0.000
282	A	577	GLU	-1	-0.792	-0.867	21.982	0.002	0.002	0.000	0.000	0.000	0.000
283	A	578	TRP	0	-0.017	-0.027	24.131	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	579	ALA	0	0.048	0.033	23.570	0.003	0.003	0.000	0.000	0.000	0.000
285	A	580	GLY	0	0.020	0.004	25.683	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	581	MET	0	-0.061	-0.035	24.133	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	582	LEU	0	0.009	0.002	28.482	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	583	LYS	1	0.950	0.978	32.134	0.032	0.032	0.000	0.000	0.000	0.000
289	A	584	GLU	-1	-0.957	-0.986	35.381	-0.030	-0.030	0.000	0.000	0.000	0.000
290	A	585	ILE	0	0.008	0.014	35.169	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	586	ARG	1	0.973	0.970	38.111	0.046	0.046	0.000	0.000	0.000	0.000
292	A	587	TYR	0	0.006	-0.003	38.355	0.003	0.003	0.000	0.000	0.000	0.000
293	A	588	ALA	0	0.026	0.018	37.373	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	589	SER	0	-0.050	-0.028	39.372	0.002	0.002	0.000	0.000	0.000	0.000
295	A	590	GLY	0	-0.005	-0.016	42.998	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	591	ALA	0	-0.072	-0.025	39.956	0.000	0.000	0.000	0.000	0.000	0.000
297	A	592	SER	0	-0.036	-0.028	39.753	0.001	0.001	0.000	0.000	0.000	0.000
298	A	593	CYS	0	-0.016	-0.021	34.560	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	594	LEU	0	0.003	0.004	34.155	0.002	0.002	0.000	0.000	0.000	0.000
300	A	595	ALA	0	-0.013	0.005	28.809	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	596	THR	0	-0.008	-0.003	30.445	0.002	0.002	0.000	0.000	0.000	0.000
302	A	597	ARG	1	0.859	0.923	27.776	0.095	0.095	0.000	0.000	0.000	0.000
303	A	598	LEU	0	0.004	0.008	30.255	0.006	0.006	0.000	0.000	0.000	0.000
304	A	599	ASN	0	0.021	0.003	30.946	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	600	LEU	0	0.061	0.015	28.393	0.006	0.006	0.000	0.000	0.000	0.000
306	A	601	PHE	0	-0.056	-0.031	32.884	0.005	0.005	0.000	0.000	0.000	0.000
307	A	602	LYS	1	0.819	0.897	35.892	0.075	0.075	0.000	0.000	0.000	0.000
308	A	603	LEU	0	0.005	0.037	32.839	0.004	0.004	0.000	0.000	0.000	0.000
309	A	604	SER	0	-0.025	-0.023	37.393	0.003	0.003	0.000	0.000	0.000	0.000
310	A	605	LYS	1	0.948	0.976	36.881	0.088	0.088	0.000	0.000	0.000	0.000
311	A	606	LEU	0	0.011	0.025	38.284	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:289:PRO)