FMO DATABASE

FMODB ID: LL829

Calculation Name: 3A5I-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A5I

Chain ID: A

ChEMBL ID:

UniProt ID: P40729

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4918362.026431
FMO2-HF: Nuclear repulsion	4785463.70939
FMO2-HF: Total energy	-132898.317041
FMO2-MP2: Total energy	-133289.364821

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:346:ACE )

Summations of interaction energy for fragment #1(A:346:ACE )

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.
0.346	1.095	-0.005	-0.331	-0.414	0

Interaction energy analysis for fragmet #1(A:346:ACE )

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 : -0.016

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	348	SER	0	0.026	0.025	3.874	0.897	1.646	-0.005	-0.331	-0.414
4	A	349	VAL	0	-0.044	-0.024	5.631	0.156	0.156	0.000	0.000	0.000
5	A	350	VAL	0	-0.016	0.005	7.175	0.020	0.020	0.000	0.000	0.000
6	A	351	GLU	-1	-0.909	-0.955	10.817	-0.460	-0.460	0.000	0.000	0.000
7	A	352	ALA	0	0.025	0.021	13.114	0.037	0.037	0.000	0.000	0.000
8	A	353	THR	0	-0.051	-0.035	15.448	0.039	0.039	0.000	0.000	0.000
9	A	354	TRP	0	0.055	-0.001	18.998	-0.006	-0.006	0.000	0.000	0.000
10	A	355	ASN	0	-0.088	-0.021	20.109	0.008	0.008	0.000	0.000	0.000
11	A	356	ASP	-1	-0.828	-0.920	15.706	-0.214	-0.214	0.000	0.000	0.000
12	A	357	VAL	0	-0.107	-0.044	18.761	-0.010	-0.010	0.000	0.000	0.000
13	A	358	GLN	0	-0.003	-0.004	20.655	0.016	0.016	0.000	0.000	0.000
14	A	359	LEU	0	-0.066	-0.038	23.306	-0.001	-0.001	0.000	0.000	0.000
15	A	360	GLU	-1	-0.884	-0.941	27.071	-0.071	-0.071	0.000	0.000	0.000
16	A	361	ASP	-1	-0.902	-0.944	27.554	-0.046	-0.046	0.000	0.000	0.000
17	A	362	SER	0	-0.064	-0.048	30.540	-0.001	-0.001	0.000	0.000	0.000
18	A	363	LEU	0	0.012	-0.004	33.340	0.001	0.001	0.000	0.000	0.000
19	A	364	GLY	0	0.029	0.028	29.758	0.000	0.000	0.000	0.000	0.000
20	A	365	MET	0	-0.065	-0.026	29.040	0.002	0.002	0.000	0.000	0.000
21	A	366	GLU	-1	-0.801	-0.870	24.156	-0.058	-0.058	0.000	0.000	0.000
22	A	367	VAL	0	-0.045	-0.028	24.816	0.003	0.003	0.000	0.000	0.000
23	A	368	GLY	0	0.093	0.053	24.243	-0.001	-0.001	0.000	0.000	0.000
24	A	369	TYR	0	0.099	0.000	21.717	0.006	0.006	0.000	0.000	0.000
25	A	370	ARG	1	0.868	0.933	23.611	-0.018	-0.018	0.000	0.000	0.000
26	A	371	LEU	0	-0.051	-0.020	26.896	0.002	0.002	0.000	0.000	0.000
27	A	372	ILE	0	0.029	0.029	21.679	-0.002	-0.002	0.000	0.000	0.000
28	A	373	PRO	0	-0.044	-0.027	25.925	0.000	0.000	0.000	0.000	0.000
29	A	374	MET	0	0.008	0.011	28.217	-0.002	-0.002	0.000	0.000	0.000
30	A	375	VAL	0	-0.060	0.010	26.988	-0.002	-0.002	0.000	0.000	0.000
31	A	376	ASP	-1	-0.855	-0.916	26.009	0.039	0.039	0.000	0.000	0.000
32	A	377	PHE	0	0.007	-0.017	22.253	-0.004	-0.004	0.000	0.000	0.000
33	A	378	GLN	0	-0.083	-0.046	24.069	0.002	0.002	0.000	0.000	0.000
34	A	379	GLN	0	-0.042	0.014	27.922	-0.003	-0.003	0.000	0.000	0.000
35	A	380	ASP	-1	-0.845	-0.916	30.419	0.017	0.017	0.000	0.000	0.000
36	A	381	GLY	0	0.023	-0.025	31.794	0.001	0.001	0.000	0.000	0.000
37	A	382	GLU	-1	-0.766	-0.868	32.426	0.012	0.012	0.000	0.000	0.000
38	A	383	LEU	0	-0.031	-0.037	32.437	-0.003	-0.003	0.000	0.000	0.000
39	A	384	LEU	0	-0.005	0.026	30.108	-0.004	-0.004	0.000	0.000	0.000
40	A	385	GLY	0	-0.009	-0.003	34.295	-0.002	-0.002	0.000	0.000	0.000
41	A	386	ARG	1	0.907	0.946	37.786	-0.009	-0.009	0.000	0.000	0.000
42	A	387	ILE	0	0.056	0.027	33.687	-0.002	-0.002	0.000	0.000	0.000
43	A	388	ARG	1	0.944	0.972	34.823	-0.008	-0.008	0.000	0.000	0.000
44	A	389	SER	0	-0.073	-0.035	39.277	-0.001	-0.001	0.000	0.000	0.000
45	A	390	ILE	0	-0.049	-0.012	40.050	0.000	0.000	0.000	0.000	0.000
46	A	391	ARG	1	0.910	0.968	37.398	0.012	0.012	0.000	0.000	0.000
47	A	392	LYS	1	0.950	0.972	41.713	-0.001	-0.001	0.000	0.000	0.000
48	A	393	LYS	1	0.998	0.984	44.588	0.002	0.002	0.000	0.000	0.000
49	A	394	PHE	0	0.067	0.043	44.167	-0.001	-0.001	0.000	0.000	0.000
50	A	395	ALA	0	-0.029	-0.016	44.954	-0.001	-0.001	0.000	0.000	0.000
51	A	396	GLN	0	-0.107	-0.034	46.812	0.000	0.000	0.000	0.000	0.000
52	A	397	ASP	-1	-0.889	-0.950	49.690	-0.005	-0.005	0.000	0.000	0.000
53	A	398	MET	0	-0.059	-0.035	48.276	-0.001	-0.001	0.000	0.000	0.000
54	A	399	GLY	0	-0.023	-0.008	49.741	-0.001	-0.001	0.000	0.000	0.000
55	A	400	PHE	0	-0.006	-0.018	42.769	-0.001	-0.001	0.000	0.000	0.000
56	A	401	LEU	0	-0.024	0.002	40.862	0.001	0.001	0.000	0.000	0.000
57	A	402	PRO	0	0.032	0.030	39.922	-0.002	-0.002	0.000	0.000	0.000
58	A	403	PRO	0	0.074	0.031	35.904	0.002	0.002	0.000	0.000	0.000
59	A	404	VAL	0	-0.025	-0.033	32.085	0.002	0.002	0.000	0.000	0.000
60	A	405	VAL	0	-0.011	0.001	31.573	-0.003	-0.003	0.000	0.000	0.000
61	A	406	HIS	0	0.002	-0.001	27.530	0.004	0.004	0.000	0.000	0.000
62	A	407	ILE	0	-0.035	-0.017	26.437	-0.003	-0.003	0.000	0.000	0.000
63	A	408	ARG	1	0.964	0.988	21.997	0.056	0.056	0.000	0.000	0.000
64	A	409	ASP	-1	-0.896	-0.949	19.800	-0.002	-0.002	0.000	0.000	0.000
65	A	410	ASN	0	0.016	-0.004	20.384	-0.009	-0.009	0.000	0.000	0.000
66	A	411	MET	0	-0.004	-0.017	17.341	0.009	0.009	0.000	0.000	0.000
67	A	412	ASP	-1	-0.917	-0.917	19.218	-0.088	-0.088	0.000	0.000	0.000
68	A	413	LEU	0	-0.065	-0.033	21.551	0.004	0.004	0.000	0.000	0.000
69	A	414	GLN	0	0.006	0.002	24.246	0.012	0.012	0.000	0.000	0.000
70	A	415	PRO	0	0.017	-0.002	24.974	0.002	0.002	0.000	0.000	0.000
71	A	416	ALA	0	-0.027	-0.031	26.319	0.003	0.003	0.000	0.000	0.000
72	A	417	ARG	1	0.863	0.929	28.584	0.017	0.017	0.000	0.000	0.000
73	A	418	TYR	0	-0.030	-0.044	28.469	0.002	0.002	0.000	0.000	0.000
74	A	419	ARG	1	0.801	0.855	26.421	0.051	0.051	0.000	0.000	0.000
75	A	420	ILE	0	-0.008	-0.007	30.589	0.001	0.001	0.000	0.000	0.000
76	A	421	LEU	0	-0.004	-0.010	28.274	-0.001	-0.001	0.000	0.000	0.000
77	A	422	MET	0	0.003	-0.002	32.303	0.004	0.004	0.000	0.000	0.000
78	A	423	LYS	1	0.900	0.939	32.679	0.037	0.037	0.000	0.000	0.000
79	A	424	GLY	0	0.073	0.053	29.339	-0.004	-0.004	0.000	0.000	0.000
80	A	425	VAL	0	-0.050	-0.021	29.848	-0.003	-0.003	0.000	0.000	0.000
81	A	426	GLU	-1	-0.865	-0.923	31.544	-0.035	-0.035	0.000	0.000	0.000
82	A	427	ILE	0	-0.038	-0.019	33.100	0.001	0.001	0.000	0.000	0.000
83	A	428	GLY	0	-0.009	-0.011	34.906	0.003	0.003	0.000	0.000	0.000
84	A	429	SER	0	-0.031	-0.015	32.652	-0.001	-0.001	0.000	0.000	0.000
85	A	430	GLY	0	0.029	0.026	33.611	0.001	0.001	0.000	0.000	0.000
86	A	431	ASP	-1	-0.848	-0.896	32.826	-0.010	-0.010	0.000	0.000	0.000
87	A	432	ALA	0	0.020	-0.003	33.251	0.001	0.001	0.000	0.000	0.000
88	A	433	TYR	0	-0.010	-0.004	32.936	0.003	0.003	0.000	0.000	0.000
89	A	434	PRO	0	0.020	0.004	30.913	0.001	0.001	0.000	0.000	0.000
90	A	435	GLY	0	-0.043	-0.013	34.214	0.000	0.000	0.000	0.000	0.000
91	A	436	ARG	1	0.815	0.921	34.609	-0.014	-0.014	0.000	0.000	0.000
92	A	437	TRP	0	0.028	0.012	38.795	-0.001	-0.001	0.000	0.000	0.000
93	A	438	LEU	0	-0.006	-0.006	41.398	0.000	0.000	0.000	0.000	0.000
94	A	439	ALA	0	-0.018	-0.014	43.064	0.000	0.000	0.000	0.000	0.000
95	A	440	ILE	0	0.072	0.028	46.668	-0.001	-0.001	0.000	0.000	0.000
96	A	441	ASN	0	0.043	0.010	48.278	0.001	0.001	0.000	0.000	0.000
97	A	442	PRO	0	-0.029	-0.018	51.835	-0.001	-0.001	0.000	0.000	0.000
98	A	443	GLY	0	0.008	0.014	53.766	-0.001	-0.001	0.000	0.000	0.000
99	A	444	THR	0	-0.061	-0.027	56.257	0.000	0.000	0.000	0.000	0.000
100	A	445	ALA	0	-0.015	0.029	55.113	0.000	0.000	0.000	0.000	0.000
101	A	446	ALA	0	0.032	0.030	56.891	-0.001	-0.001	0.000	0.000	0.000
102	A	447	GLY	0	-0.006	-0.003	56.186	0.001	0.001	0.000	0.000	0.000
103	A	448	THR	0	-0.033	-0.026	50.963	-0.001	-0.001	0.000	0.000	0.000
104	A	449	LEU	0	-0.022	0.000	48.709	0.001	0.001	0.000	0.000	0.000
105	A	450	PRO	0	-0.021	-0.029	46.398	-0.001	-0.001	0.000	0.000	0.000
106	A	451	GLY	0	0.054	0.020	42.927	-0.001	-0.001	0.000	0.000	0.000
107	A	452	GLU	-1	-0.889	-0.931	37.490	0.004	0.004	0.000	0.000	0.000
108	A	453	LYS	1	0.905	0.955	42.053	-0.003	-0.003	0.000	0.000	0.000
109	A	454	THR	0	-0.028	-0.012	40.330	-0.001	-0.001	0.000	0.000	0.000
110	A	455	VAL	0	0.031	0.020	42.685	0.000	0.000	0.000	0.000	0.000
111	A	456	ASP	-1	-0.863	-0.937	42.722	-0.006	-0.006	0.000	0.000	0.000
112	A	457	PRO	0	-0.023	-0.027	39.667	-0.001	-0.001	0.000	0.000	0.000
113	A	458	ALA	0	-0.047	-0.015	41.836	-0.002	-0.002	0.000	0.000	0.000
114	A	459	PHE	0	-0.067	-0.029	44.169	-0.001	-0.001	0.000	0.000	0.000
115	A	460	GLY	0	0.022	0.020	46.150	-0.001	-0.001	0.000	0.000	0.000
116	A	461	LEU	0	-0.041	-0.006	47.158	0.000	0.000	0.000	0.000	0.000
117	A	462	ASP	-1	-0.873	-0.921	47.261	-0.005	-0.005	0.000	0.000	0.000
118	A	463	ALA	0	0.009	-0.031	45.194	0.001	0.001	0.000	0.000	0.000
119	A	464	ILE	0	-0.048	-0.022	44.767	0.000	0.000	0.000	0.000	0.000
120	A	465	TRP	0	0.012	0.021	38.103	0.002	0.002	0.000	0.000	0.000
121	A	466	ILE	0	-0.027	-0.015	42.227	0.000	0.000	0.000	0.000	0.000
122	A	467	GLU	-1	-0.877	-0.966	39.186	0.018	0.018	0.000	0.000	0.000
123	A	468	SER	0	-0.030	-0.021	41.393	-0.001	-0.001	0.000	0.000	0.000
124	A	469	ALA	0	0.038	0.020	43.173	-0.001	-0.001	0.000	0.000	0.000
125	A	470	LEU	0	0.031	0.017	45.987	-0.001	-0.001	0.000	0.000	0.000
126	A	471	LYS	1	0.926	0.979	45.075	-0.015	-0.015	0.000	0.000	0.000
127	A	472	GLU	-1	-0.873	-0.948	48.037	0.012	0.012	0.000	0.000	0.000
128	A	473	GLN	0	0.000	-0.031	51.678	0.000	0.000	0.000	0.000	0.000
129	A	474	ALA	0	0.037	0.012	49.387	-0.001	-0.001	0.000	0.000	0.000
130	A	475	GLN	0	0.018	0.007	50.516	0.000	0.000	0.000	0.000	0.000
131	A	476	ILE	0	-0.055	0.005	53.265	-0.001	-0.001	0.000	0.000	0.000
132	A	477	GLN	0	-0.108	-0.061	54.410	0.000	0.000	0.000	0.000	0.000
133	A	478	GLY	0	0.031	-0.014	55.809	-0.001	-0.001	0.000	0.000	0.000
134	A	479	PHE	0	-0.033	-0.017	50.323	0.000	0.000	0.000	0.000	0.000
135	A	480	THR	0	-0.003	0.005	49.017	0.001	0.001	0.000	0.000	0.000
136	A	481	VAL	0	-0.035	-0.017	45.720	0.000	0.000	0.000	0.000	0.000
137	A	482	VAL	0	-0.014	0.005	42.943	0.000	0.000	0.000	0.000	0.000
138	A	483	GLU	-1	-0.857	-0.940	39.762	0.013	0.013	0.000	0.000	0.000
139	A	484	ALA	0	0.030	0.001	35.731	-0.002	-0.002	0.000	0.000	0.000
140	A	485	SER	0	-0.016	-0.037	35.861	-0.003	-0.003	0.000	0.000	0.000
141	A	486	THR	0	-0.016	-0.020	36.812	-0.002	-0.002	0.000	0.000	0.000
142	A	487	VAL	0	0.002	0.025	38.319	-0.002	-0.002	0.000	0.000	0.000
143	A	488	VAL	0	0.079	0.039	33.771	-0.002	-0.002	0.000	0.000	0.000
144	A	489	ALA	0	-0.025	-0.006	37.108	-0.002	-0.002	0.000	0.000	0.000
145	A	490	THR	0	-0.011	-0.005	38.945	-0.002	-0.002	0.000	0.000	0.000
146	A	491	HIS	0	0.040	0.057	37.612	0.000	0.000	0.000	0.000	0.000
147	A	492	LEU	0	0.036	0.008	35.549	-0.002	-0.002	0.000	0.000	0.000
148	A	493	ASN	0	-0.017	-0.038	38.509	-0.002	-0.002	0.000	0.000	0.000
149	A	494	HIS	0	0.009	0.016	41.969	0.000	0.000	0.000	0.000	0.000
150	A	495	LEU	0	0.009	0.004	37.343	-0.001	-0.001	0.000	0.000	0.000
151	A	496	ILE	0	-0.028	-0.017	38.650	-0.001	-0.001	0.000	0.000	0.000
152	A	497	GLY	0	0.021	0.003	41.667	0.000	0.000	0.000	0.000	0.000
153	A	498	GLN	0	-0.112	-0.051	43.353	0.001	0.001	0.000	0.000	0.000
154	A	499	PHE	0	0.015	0.002	41.149	-0.001	-0.001	0.000	0.000	0.000
155	A	500	SER	0	-0.019	0.007	42.903	-0.001	-0.001	0.000	0.000	0.000
156	A	501	ALA	0	0.033	0.004	44.747	0.000	0.000	0.000	0.000	0.000
157	A	502	GLU	-1	-0.877	-0.955	41.367	-0.026	-0.026	0.000	0.000	0.000
158	A	503	LEU	0	-0.077	-0.048	38.305	-0.002	-0.002	0.000	0.000	0.000
159	A	504	PHE	0	-0.010	0.021	40.994	0.000	0.000	0.000	0.000	0.000
160	A	505	GLY	0	0.075	0.045	41.567	-0.001	-0.001	0.000	0.000	0.000
161	A	506	ARG	1	0.913	0.926	42.454	0.031	0.031	0.000	0.000	0.000
162	A	507	GLN	0	0.030	0.007	37.818	0.002	0.002	0.000	0.000	0.000
163	A	508	GLU	-1	-0.816	-0.906	39.578	-0.025	-0.025	0.000	0.000	0.000
164	A	509	ALA	0	-0.021	-0.005	43.279	0.002	0.002	0.000	0.000	0.000
165	A	510	GLN	0	-0.023	-0.020	44.318	0.001	0.001	0.000	0.000	0.000
166	A	511	GLN	0	-0.014	0.005	40.267	0.000	0.000	0.000	0.000	0.000
167	A	512	LEU	0	-0.023	-0.005	45.096	0.002	0.002	0.000	0.000	0.000
168	A	513	LEU	0	0.010	-0.003	48.193	0.001	0.001	0.000	0.000	0.000
169	A	514	ASP	-1	-0.855	-0.936	46.710	-0.016	-0.016	0.000	0.000	0.000
170	A	515	ARG	1	0.841	0.919	48.189	0.009	0.009	0.000	0.000	0.000
171	A	516	VAL	0	-0.018	-0.012	49.812	0.001	0.001	0.000	0.000	0.000
172	A	517	SER	0	0.079	0.036	52.158	0.001	0.001	0.000	0.000	0.000
173	A	518	GLN	0	-0.113	-0.044	48.749	0.001	0.001	0.000	0.000	0.000
174	A	519	GLU	-1	-0.924	-0.974	53.486	-0.006	-0.006	0.000	0.000	0.000
175	A	520	MET	0	-0.106	-0.045	56.357	0.000	0.000	0.000	0.000	0.000
176	A	521	PRO	0	0.027	0.009	57.061	-0.001	-0.001	0.000	0.000	0.000
177	A	522	LYS	1	0.892	0.943	58.110	0.008	0.008	0.000	0.000	0.000
178	A	523	LEU	0	0.031	0.023	59.101	0.000	0.000	0.000	0.000	0.000
179	A	524	THR	0	-0.001	0.013	54.370	0.000	0.000	0.000	0.000	0.000
180	A	525	GLU	-1	-0.872	-0.948	55.630	-0.013	-0.013	0.000	0.000	0.000
181	A	526	ASP	-1	-0.974	-0.958	56.966	-0.013	-0.013	0.000	0.000	0.000
182	A	527	LEU	0	-0.014	0.004	57.448	0.000	0.000	0.000	0.000	0.000
183	A	528	VAL	0	-0.030	-0.008	52.410	-0.001	-0.001	0.000	0.000	0.000
184	A	529	PRO	0	-0.060	-0.059	52.032	0.000	0.000	0.000	0.000	0.000
185	A	530	GLY	0	-0.022	0.006	54.664	0.000	0.000	0.000	0.000	0.000
186	A	531	VAL	0	0.022	0.030	58.457	0.000	0.000	0.000	0.000	0.000
187	A	532	VAL	0	-0.019	-0.033	55.402	0.000	0.000	0.000	0.000	0.000
188	A	533	THR	0	0.031	0.027	52.174	-0.001	-0.001	0.000	0.000	0.000
189	A	534	LEU	0	0.085	0.016	46.492	0.000	0.000	0.000	0.000	0.000
190	A	535	THR	0	0.027	0.006	49.031	0.000	0.000	0.000	0.000	0.000
191	A	536	THR	0	0.003	0.016	50.024	0.000	0.000	0.000	0.000	0.000
192	A	537	LEU	0	0.017	0.026	51.439	0.001	0.001	0.000	0.000	0.000
193	A	538	HIS	0	-0.063	-0.046	45.120	0.000	0.000	0.000	0.000	0.000
194	A	539	LYS	1	0.915	0.961	49.446	0.024	0.024	0.000	0.000	0.000
195	A	540	VAL	0	0.005	0.007	50.894	0.000	0.000	0.000	0.000	0.000
196	A	541	LEU	0	0.032	0.001	50.430	0.001	0.001	0.000	0.000	0.000
197	A	542	GLN	0	0.014	0.020	46.023	0.000	0.000	0.000	0.000	0.000
198	A	543	ASN	0	0.005	-0.009	49.677	-0.001	-0.001	0.000	0.000	0.000
199	A	544	LEU	0	0.001	0.003	52.692	0.001	0.001	0.000	0.000	0.000
200	A	545	LEU	0	0.003	0.015	47.292	0.001	0.001	0.000	0.000	0.000
201	A	546	ALA	0	-0.029	-0.012	49.643	0.000	0.000	0.000	0.000	0.000
202	A	547	GLU	-1	-0.936	-0.961	50.620	-0.015	-0.015	0.000	0.000	0.000
203	A	548	LYS	1	0.932	0.952	48.689	0.016	0.016	0.000	0.000	0.000
204	A	549	VAL	0	0.011	0.020	53.194	0.001	0.001	0.000	0.000	0.000
205	A	550	PRO	0	-0.024	-0.013	53.235	-0.001	-0.001	0.000	0.000	0.000
206	A	551	ILE	0	0.025	0.015	49.514	0.000	0.000	0.000	0.000	0.000
207	A	552	ARG	1	0.936	0.956	53.099	0.007	0.007	0.000	0.000	0.000
208	A	553	ASP	-1	-0.901	-0.910	54.697	-0.008	-0.008	0.000	0.000	0.000
209	A	554	MET	0	0.058	0.015	52.753	-0.001	-0.001	0.000	0.000	0.000
210	A	555	ARG	1	0.969	0.982	56.802	0.007	0.007	0.000	0.000	0.000
211	A	556	THR	0	0.022	0.001	60.163	0.000	0.000	0.000	0.000	0.000
212	A	557	ILE	0	-0.027	-0.003	55.907	0.000	0.000	0.000	0.000	0.000
213	A	558	LEU	0	-0.008	-0.024	55.334	-0.001	-0.001	0.000	0.000	0.000
214	A	559	GLU	-1	-0.907	-0.942	59.196	-0.009	-0.009	0.000	0.000	0.000
215	A	560	THR	0	-0.008	-0.012	62.006	0.000	0.000	0.000	0.000	0.000
216	A	561	LEU	0	-0.055	-0.031	56.700	0.000	0.000	0.000	0.000	0.000
217	A	562	ALA	0	0.026	0.009	61.230	0.000	0.000	0.000	0.000	0.000
218	A	563	GLU	-1	-0.959	-0.957	62.874	-0.010	-0.010	0.000	0.000	0.000
219	A	564	HIS	1	0.836	0.896	64.087	0.012	0.012	0.000	0.000	0.000
220	A	565	ALA	0	-0.006	0.009	60.652	0.000	0.000	0.000	0.000	0.000
221	A	566	PRO	0	-0.034	-0.019	62.465	-0.001	-0.001	0.000	0.000	0.000
222	A	567	LEU	0	-0.033	-0.008	65.074	0.000	0.000	0.000	0.000	0.000
223	A	568	GLN	0	-0.005	-0.006	62.642	-0.001	-0.001	0.000	0.000	0.000
224	A	569	SER	0	0.060	0.027	59.286	0.000	0.000	0.000	0.000	0.000
225	A	570	ASP	-1	-0.807	-0.896	58.405	-0.020	-0.020	0.000	0.000	0.000
226	A	571	PRO	0	-0.002	-0.024	54.405	0.001	0.001	0.000	0.000	0.000
227	A	572	HIS	0	-0.089	-0.044	54.766	0.000	0.000	0.000	0.000	0.000
228	A	573	GLU	-1	-0.887	-0.942	58.174	-0.015	-0.015	0.000	0.000	0.000
229	A	574	LEU	0	-0.029	-0.014	58.268	0.001	0.001	0.000	0.000	0.000
230	A	575	THR	0	-0.026	-0.019	56.630	0.001	0.001	0.000	0.000	0.000
231	A	576	ALA	0	-0.019	-0.011	58.879	0.001	0.001	0.000	0.000	0.000
232	A	577	VAL	0	-0.006	-0.002	62.191	0.001	0.001	0.000	0.000	0.000
233	A	578	VAL	0	0.020	-0.006	58.520	0.001	0.001	0.000	0.000	0.000
234	A	579	ARG	1	0.916	0.956	58.963	0.013	0.013	0.000	0.000	0.000
235	A	580	VAL	0	0.037	0.031	61.845	0.001	0.001	0.000	0.000	0.000
236	A	581	ALA	0	-0.043	0.003	63.322	0.001	0.001	0.000	0.000	0.000
237	A	582	LEU	0	0.025	-0.009	58.377	0.000	0.000	0.000	0.000	0.000
238	A	583	GLY	0	0.021	0.014	62.927	0.000	0.000	0.000	0.000	0.000
239	A	584	ARG	1	0.931	0.966	65.295	0.007	0.007	0.000	0.000	0.000
240	A	585	ALA	0	-0.001	0.002	60.729	0.000	0.000	0.000	0.000	0.000
241	A	586	ILE	0	0.028	0.006	59.900	0.000	0.000	0.000	0.000	0.000
242	A	587	THR	0	-0.009	-0.012	61.914	0.000	0.000	0.000	0.000	0.000
243	A	588	GLN	0	-0.010	-0.007	63.801	0.001	0.001	0.000	0.000	0.000
244	A	589	GLN	0	-0.040	-0.009	55.956	0.000	0.000	0.000	0.000	0.000
245	A	590	TRP	0	-0.025	-0.027	56.544	0.000	0.000	0.000	0.000	0.000
246	A	591	PHE	0	-0.041	-0.011	62.188	0.000	0.000	0.000	0.000	0.000
247	A	592	PRO	0	0.010	0.012	62.736	0.000	0.000	0.000	0.000	0.000
248	A	593	GLY	0	0.067	0.049	65.529	0.000	0.000	0.000	0.000	0.000
249	A	594	ASN	0	-0.076	-0.038	68.894	0.000	0.000	0.000	0.000	0.000
250	A	595	GLU	-1	-0.876	-0.931	67.408	-0.005	-0.005	0.000	0.000	0.000
251	A	596	GLU	-1	-0.978	-0.993	72.119	-0.004	-0.004	0.000	0.000	0.000
252	A	597	VAL	0	-0.027	-0.018	68.781	0.000	0.000	0.000	0.000	0.000
253	A	598	GLN	0	-0.026	-0.015	69.246	0.000	0.000	0.000	0.000	0.000
254	A	599	VAL	0	-0.003	0.002	67.077	0.000	0.000	0.000	0.000	0.000
255	A	600	ILE	0	0.043	0.016	64.379	0.000	0.000	0.000	0.000	0.000
256	A	601	GLY	0	-0.019	-0.034	68.198	0.000	0.000	0.000	0.000	0.000
257	A	602	LEU	0	0.001	0.007	68.233	0.000	0.000	0.000	0.000	0.000
258	A	603	ASP	-1	-0.810	-0.915	70.261	-0.009	-0.009	0.000	0.000	0.000
259	A	604	THR	0	0.060	0.011	73.225	0.000	0.000	0.000	0.000	0.000
260	A	605	ALA	0	-0.048	-0.036	75.995	0.000	0.000	0.000	0.000	0.000
261	A	606	LEU	0	0.009	-0.008	68.757	0.000	0.000	0.000	0.000	0.000
262	A	607	GLU	-1	-0.921	-0.970	70.806	-0.011	-0.011	0.000	0.000	0.000
263	A	608	ARG	1	0.936	0.987	71.882	0.010	0.010	0.000	0.000	0.000
264	A	609	LEU	0	-0.040	-0.002	71.321	0.000	0.000	0.000	0.000	0.000
265	A	610	LEU	0	-0.032	-0.024	66.229	0.000	0.000	0.000	0.000	0.000
266	A	611	LEU	0	0.020	0.009	68.891	0.000	0.000	0.000	0.000	0.000
267	A	612	GLN	0	-0.035	-0.020	70.665	0.000	0.000	0.000	0.000	0.000
268	A	613	ALA	0	-0.008	-0.010	67.914	0.000	0.000	0.000	0.000	0.000
269	A	614	LEU	0	-0.031	0.010	65.738	-0.001	-0.001	0.000	0.000	0.000
270	A	615	GLN	0	-0.049	-0.026	66.824	0.000	0.000	0.000	0.000	0.000
271	A	616	GLY	0	-0.024	-0.013	68.490	0.000	0.000	0.000	0.000	0.000
272	A	617	GLY	0	0.031	0.025	65.546	0.000	0.000	0.000	0.000	0.000
273	A	618	GLY	0	0.051	0.048	62.139	0.000	0.000	0.000	0.000	0.000
274	A	619	GLY	0	-0.077	-0.057	60.898	-0.001	-0.001	0.000	0.000	0.000
275	A	620	LEU	0	-0.016	-0.013	58.835	0.001	0.001	0.000	0.000	0.000
276	A	621	GLU	-1	-0.925	-0.963	62.202	-0.017	-0.017	0.000	0.000	0.000
277	A	622	PRO	0	0.034	-0.006	61.150	0.000	0.000	0.000	0.000	0.000
278	A	623	GLY	0	0.036	0.053	63.128	0.001	0.001	0.000	0.000	0.000
279	A	624	LEU	0	-0.020	-0.051	64.943	0.000	0.000	0.000	0.000	0.000
280	A	625	ALA	0	0.013	0.006	60.109	0.000	0.000	0.000	0.000	0.000
281	A	626	ASP	-1	-0.847	-0.939	59.445	-0.017	-0.017	0.000	0.000	0.000
282	A	627	ARG	1	0.882	0.958	61.825	0.014	0.014	0.000	0.000	0.000
283	A	628	LEU	0	0.018	0.010	62.798	0.001	0.001	0.000	0.000	0.000
284	A	629	LEU	0	0.040	0.022	57.499	0.001	0.001	0.000	0.000	0.000
285	A	630	ALA	0	0.001	0.021	60.828	0.000	0.000	0.000	0.000	0.000
286	A	631	GLN	0	-0.012	-0.024	62.791	0.001	0.001	0.000	0.000	0.000
287	A	632	THR	0	0.014	-0.004	61.766	0.000	0.000	0.000	0.000	0.000
288	A	633	GLN	0	0.020	0.020	57.129	0.000	0.000	0.000	0.000	0.000
289	A	634	GLU	-1	-0.869	-0.929	61.536	-0.009	-0.009	0.000	0.000	0.000
290	A	635	ALA	0	-0.026	-0.023	64.799	0.001	0.001	0.000	0.000	0.000
291	A	636	LEU	0	0.004	-0.008	59.756	0.000	0.000	0.000	0.000	0.000
292	A	637	SER	0	0.074	0.036	62.532	0.001	0.001	0.000	0.000	0.000
293	A	638	ARG	1	0.799	0.903	63.827	0.009	0.009	0.000	0.000	0.000
294	A	639	GLN	0	0.012	-0.012	64.729	0.000	0.000	0.000	0.000	0.000
295	A	640	GLU	-1	-0.943	-0.959	59.745	-0.007	-0.007	0.000	0.000	0.000
296	A	641	MET	0	-0.084	-0.047	63.626	0.000	0.000	0.000	0.000	0.000
297	A	642	LEU	0	-0.106	-0.048	66.414	0.000	0.000	0.000	0.000	0.000
298	A	643	GLY	0	0.022	0.026	64.852	0.000	0.000	0.000	0.000	0.000
299	A	644	ALA	0	-0.053	-0.013	65.372	0.000	0.000	0.000	0.000	0.000
300	A	645	PRO	0	0.018	0.012	62.360	0.000	0.000	0.000	0.000	0.000
301	A	646	PRO	0	0.051	0.035	58.885	0.000	0.000	0.000	0.000	0.000
302	A	647	VAL	0	-0.049	-0.045	61.191	-0.001	-0.001	0.000	0.000	0.000
303	A	648	LEU	0	-0.015	0.001	63.133	0.000	0.000	0.000	0.000	0.000
304	A	649	LEU	0	-0.024	0.004	64.800	0.000	0.000	0.000	0.000	0.000
305	A	650	VAL	0	-0.038	-0.026	65.553	0.000	0.000	0.000	0.000	0.000
306	A	651	ASN	0	0.083	0.016	68.438	0.000	0.000	0.000	0.000	0.000
307	A	652	HIS	0	0.057	0.029	66.125	0.000	0.000	0.000	0.000	0.000
308	A	653	ALA	0	0.008	-0.001	66.457	0.000	0.000	0.000	0.000	0.000
309	A	654	LEU	0	-0.014	0.007	66.143	-0.001	-0.001	0.000	0.000	0.000
310	A	655	ARG	1	0.904	0.967	58.378	0.014	0.014	0.000	0.000	0.000
311	A	656	PRO	0	0.032	0.018	60.335	-0.001	-0.001	0.000	0.000	0.000
312	A	657	LEU	0	-0.014	-0.013	59.314	-0.001	-0.001	0.000	0.000	0.000
313	A	658	LEU	0	0.029	0.013	60.071	0.000	0.000	0.000	0.000	0.000
314	A	659	SER	0	-0.041	-0.026	57.767	0.000	0.000	0.000	0.000	0.000
315	A	660	ARG	1	0.935	0.956	55.043	0.019	0.019	0.000	0.000	0.000
316	A	661	PHE	0	-0.037	-0.007	55.118	-0.001	-0.001	0.000	0.000	0.000
317	A	662	LEU	0	0.030	0.005	56.474	0.000	0.000	0.000	0.000	0.000
318	A	663	ARG	1	0.967	1.016	52.361	0.016	0.016	0.000	0.000	0.000
319	A	664	ARG	1	0.851	0.968	51.267	0.021	0.021	0.000	0.000	0.000
320	A	665	SER	0	-0.068	-0.075	51.833	-0.001	-0.001	0.000	0.000	0.000
321	A	666	LEU	0	0.017	0.019	53.033	0.000	0.000	0.000	0.000	0.000
322	A	667	PRO	0	0.007	0.013	50.292	0.000	0.000	0.000	0.000	0.000
323	A	668	GLN	0	-0.007	-0.017	52.849	0.000	0.000	0.000	0.000	0.000
324	A	669	LEU	0	-0.013	0.011	54.815	0.001	0.001	0.000	0.000	0.000
325	A	670	VAL	0	0.010	0.017	57.171	-0.001	-0.001	0.000	0.000	0.000
326	A	671	VAL	0	-0.006	-0.010	59.216	0.000	0.000	0.000	0.000	0.000
327	A	672	LEU	0	0.009	0.006	61.368	0.000	0.000	0.000	0.000	0.000
328	A	673	SER	0	0.024	0.007	63.781	0.000	0.000	0.000	0.000	0.000
329	A	674	ASN	0	0.100	0.017	66.507	0.000	0.000	0.000	0.000	0.000
330	A	675	LEU	0	-0.098	-0.040	68.998	0.000	0.000	0.000	0.000	0.000
331	A	676	GLU	-1	-0.889	-0.958	63.465	-0.012	-0.012	0.000	0.000	0.000
332	A	677	LEU	0	-0.037	-0.015	67.098	0.000	0.000	0.000	0.000	0.000
333	A	678	SER	0	-0.048	-0.031	68.769	0.000	0.000	0.000	0.000	0.000
334	A	679	ASP	-1	-0.877	-0.942	70.798	-0.007	-0.007	0.000	0.000	0.000
335	A	680	ASN	0	-0.090	-0.030	74.253	0.000	0.000	0.000	0.000	0.000
336	A	681	ARG	1	0.854	0.909	69.505	0.006	0.006	0.000	0.000	0.000
337	A	682	HIS	0	0.025	0.012	74.185	0.000	0.000	0.000	0.000	0.000
338	A	683	ILE	0	0.040	0.031	71.534	0.000	0.000	0.000	0.000	0.000
339	A	684	ARG	1	0.924	0.964	73.306	0.005	0.005	0.000	0.000	0.000
340	A	685	MET	0	0.029	0.040	71.981	0.000	0.000	0.000	0.000	0.000
341	A	686	THR	0	-0.002	-0.002	70.492	0.000	0.000	0.000	0.000	0.000
342	A	687	ALA	0	0.001	-0.006	68.881	0.000	0.000	0.000	0.000	0.000
343	A	688	THR	0	-0.012	-0.003	70.942	0.000	0.000	0.000	0.000	0.000
344	A	689	ILE	0	-0.033	-0.011	66.422	0.000	0.000	0.000	0.000	0.000
345	A	690	GLY	0	0.061	0.030	70.475	0.000	0.000	0.000	0.000	0.000
346	A	691	GLY	0	-0.076	-0.040	73.122	0.000	0.000	0.000	0.000	0.000
347	A	692	LYS	0	0.004	0.027	67.944	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:346:ACE )