FMO DATABASE

FMODB ID: JM869

Calculation Name: 3EB8-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EB8

Chain ID: A

ChEMBL ID:

UniProt ID: Q7BU69

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	338
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5101721.158032
FMO2-HF: Nuclear repulsion	4969363.724955
FMO2-HF: Total energy	-132357.433077
FMO2-MP2: Total energy	-132742.641457

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:52:ACE )

Summations of interaction energy for fragment #1(A:52: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.
0.97	2.798	0.196	-0.585	-1.439	-0.002

Interaction energy analysis for fragmet #1(A:52:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.005

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	54	GLU	-1	-0.925	-0.956	3.815	0.036	1.045	-0.007	-0.421	-0.580	-0.001
4	A	55	LYS	1	0.973	0.980	3.108	-0.286	0.065	0.092	-0.141	-0.303	0.000
5	A	56	HIS	0	0.036	0.051	3.098	0.438	0.906	0.111	-0.023	-0.556	-0.001
6	A	57	SER	0	0.004	-0.007	6.106	0.096	0.096	0.000	0.000	0.000	0.000
7	A	58	GLU	-1	-0.933	-0.955	8.241	0.265	0.265	0.000	0.000	0.000	0.000
8	A	59	LYS	1	0.909	0.949	8.040	-0.216	-0.216	0.000	0.000	0.000	0.000
9	A	60	LYS	1	0.956	0.986	10.000	0.122	0.122	0.000	0.000	0.000	0.000
10	A	61	LEU	0	-0.001	-0.004	11.836	0.000	0.000	0.000	0.000	0.000	0.000
11	A	62	MET	0	0.022	-0.002	13.118	0.010	0.010	0.000	0.000	0.000	0.000
12	A	63	ASP	-1	-0.840	-0.956	13.701	0.125	0.125	0.000	0.000	0.000	0.000
13	A	64	SER	0	-0.102	-0.064	16.044	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	65	PHE	0	-0.052	0.023	17.302	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	66	SER	0	-0.008	-0.008	20.280	0.012	0.012	0.000	0.000	0.000	0.000
16	A	67	PRO	0	0.043	0.019	23.541	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	68	SER	0	-0.067	-0.049	26.561	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	69	LEU	0	-0.005	-0.004	29.258	0.001	0.001	0.000	0.000	0.000	0.000
19	A	70	SER	0	0.007	-0.005	30.928	0.000	0.000	0.000	0.000	0.000	0.000
20	A	71	GLN	0	0.005	-0.004	33.727	0.002	0.002	0.000	0.000	0.000	0.000
21	A	72	ASP	-1	-0.966	-0.961	34.648	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	73	LYS	1	0.858	0.955	31.661	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	74	MET	0	-0.021	-0.026	31.017	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	75	ASP	-1	-0.856	-0.934	33.407	0.010	0.010	0.000	0.000	0.000	0.000
25	A	76	GLY	0	-0.021	-0.023	33.248	0.001	0.001	0.000	0.000	0.000	0.000
26	A	77	GLU	-1	-0.758	-0.865	28.293	0.009	0.009	0.000	0.000	0.000	0.000
27	A	78	PHE	0	-0.041	-0.032	23.973	0.000	0.000	0.000	0.000	0.000	0.000
28	A	79	ALA	0	0.012	0.001	23.411	0.004	0.004	0.000	0.000	0.000	0.000
29	A	80	HIS	0	-0.025	-0.018	24.562	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	81	ALA	0	0.021	0.019	20.057	0.004	0.004	0.000	0.000	0.000	0.000
31	A	82	ASN	0	-0.001	0.008	22.112	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	83	ILE	0	-0.005	-0.009	17.565	0.000	0.000	0.000	0.000	0.000	0.000
33	A	84	ASP	-1	-0.911	-0.949	20.232	-0.111	-0.111	0.000	0.000	0.000	0.000
34	A	85	GLY	0	-0.014	-0.001	23.332	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	86	ILE	0	-0.004	0.005	21.689	0.007	0.007	0.000	0.000	0.000	0.000
36	A	87	SER	0	-0.017	-0.014	23.991	0.006	0.006	0.000	0.000	0.000	0.000
37	A	88	ILE	0	-0.026	-0.005	20.244	0.000	0.000	0.000	0.000	0.000	0.000
38	A	89	ARG	1	0.852	0.917	23.515	0.014	0.014	0.000	0.000	0.000	0.000
39	A	90	LEU	0	0.007	0.010	21.043	0.001	0.001	0.000	0.000	0.000	0.000
40	A	91	CYS	0	-0.003	0.020	25.499	0.000	0.000	0.000	0.000	0.000	0.000
41	A	92	LEU	0	0.003	0.018	28.160	0.003	0.003	0.000	0.000	0.000	0.000
42	A	93	ASN	0	-0.016	-0.024	30.596	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	94	LYS	1	0.943	0.966	33.879	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	95	GLY	0	0.018	0.012	32.005	0.001	0.001	0.000	0.000	0.000	0.000
45	A	96	ILE	0	-0.017	0.002	29.818	0.005	0.005	0.000	0.000	0.000	0.000
46	A	97	CYS	0	-0.007	0.010	24.235	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	98	SER	0	0.005	-0.002	27.037	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	99	VAL	0	-0.025	-0.008	21.921	0.002	0.002	0.000	0.000	0.000	0.000
49	A	100	PHE	0	0.019	-0.004	25.198	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	101	TYR	0	0.003	-0.004	20.352	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	102	LEU	0	-0.005	-0.023	25.426	0.000	0.000	0.000	0.000	0.000	0.000
52	A	103	ASP	-1	-0.895	-0.944	26.082	-0.073	-0.073	0.000	0.000	0.000	0.000
53	A	104	GLY	0	0.056	0.023	27.526	0.001	0.001	0.000	0.000	0.000	0.000
54	A	105	ASP	-1	-0.972	-0.996	30.750	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	106	LYS	1	0.856	0.943	28.188	0.050	0.050	0.000	0.000	0.000	0.000
56	A	107	ILE	0	0.004	0.002	29.769	0.004	0.004	0.000	0.000	0.000	0.000
57	A	108	GLN	0	-0.007	0.008	25.217	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	109	SER	0	0.000	-0.004	27.460	0.001	0.001	0.000	0.000	0.000	0.000
59	A	110	THR	0	-0.027	-0.015	23.878	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	111	GLN	0	-0.004	0.013	26.582	0.003	0.003	0.000	0.000	0.000	0.000
61	A	112	LEU	0	0.012	0.013	22.019	0.000	0.000	0.000	0.000	0.000	0.000
62	A	113	SER	0	-0.022	-0.001	24.184	0.003	0.003	0.000	0.000	0.000	0.000
63	A	114	SER	0	0.036	-0.006	24.926	0.008	0.008	0.000	0.000	0.000	0.000
64	A	115	LYS	1	1.001	1.009	19.917	-0.105	-0.105	0.000	0.000	0.000	0.000
65	A	116	GLU	-1	-0.859	-0.947	20.190	0.064	0.064	0.000	0.000	0.000	0.000
66	A	117	TYR	0	0.051	0.023	20.317	0.006	0.006	0.000	0.000	0.000	0.000
67	A	118	ASN	0	0.002	-0.018	21.845	0.005	0.005	0.000	0.000	0.000	0.000
68	A	119	ASN	0	-0.054	-0.020	15.004	0.009	0.009	0.000	0.000	0.000	0.000
69	A	120	LEU	0	0.052	0.031	16.965	0.019	0.019	0.000	0.000	0.000	0.000
70	A	121	LEU	0	-0.001	-0.011	18.142	0.006	0.006	0.000	0.000	0.000	0.000
71	A	122	SER	0	-0.098	-0.045	16.391	0.015	0.015	0.000	0.000	0.000	0.000
72	A	123	SER	0	-0.030	-0.013	13.406	0.020	0.020	0.000	0.000	0.000	0.000
73	A	124	LEU	0	-0.036	-0.012	14.813	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	125	PRO	0	0.016	0.032	16.736	0.020	0.020	0.000	0.000	0.000	0.000
75	A	126	PRO	0	0.003	0.009	17.338	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	127	LYS	1	0.866	0.933	20.143	-0.058	-0.058	0.000	0.000	0.000	0.000
77	A	128	GLN	0	0.031	0.044	23.154	0.000	0.000	0.000	0.000	0.000	0.000
78	A	129	PHE	0	0.043	0.016	21.555	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	130	ASN	0	0.035	0.022	26.906	0.003	0.003	0.000	0.000	0.000	0.000
80	A	131	LEU	0	-0.015	-0.018	24.815	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	132	GLY	0	-0.020	0.005	29.040	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	133	LYS	1	0.946	0.961	29.476	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	134	VAL	0	0.019	0.024	29.495	0.004	0.004	0.000	0.000	0.000	0.000
84	A	135	HIS	0	-0.010	-0.008	25.191	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	136	THR	0	0.017	0.001	24.973	0.000	0.000	0.000	0.000	0.000	0.000
86	A	137	ILE	0	-0.025	-0.011	19.045	0.004	0.004	0.000	0.000	0.000	0.000
87	A	138	THR	0	-0.005	-0.009	19.863	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	139	ALA	0	-0.003	0.011	18.187	0.025	0.025	0.000	0.000	0.000	0.000
89	A	140	PRO	0	-0.008	-0.007	14.636	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	141	VAL	0	0.006	0.001	17.080	0.011	0.011	0.000	0.000	0.000	0.000
91	A	142	SER	0	-0.015	0.012	20.156	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	143	GLY	0	-0.010	-0.006	23.334	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	144	ASN	0	-0.016	-0.021	26.328	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	145	PHE	0	0.032	0.019	29.672	0.001	0.001	0.000	0.000	0.000	0.000
95	A	146	LYS	1	0.933	0.964	32.387	-0.084	-0.084	0.000	0.000	0.000	0.000
96	A	147	THR	0	-0.041	-0.007	29.035	0.003	0.003	0.000	0.000	0.000	0.000
97	A	148	HIS	0	0.057	0.017	32.079	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	149	LYS	1	0.967	0.995	27.938	-0.115	-0.115	0.000	0.000	0.000	0.000
99	A	150	PRO	0	0.095	0.046	25.541	0.003	0.003	0.000	0.000	0.000	0.000
100	A	151	ALA	0	-0.007	0.007	22.571	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	152	PRO	0	0.037	0.001	19.856	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	153	GLU	-1	-0.803	-0.906	16.961	0.265	0.265	0.000	0.000	0.000	0.000
103	A	154	VAL	0	-0.012	0.012	18.703	0.006	0.006	0.000	0.000	0.000	0.000
104	A	155	ILE	0	0.025	0.008	21.373	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	156	GLU	-1	-0.917	-0.961	14.861	0.292	0.292	0.000	0.000	0.000	0.000
106	A	157	THR	0	-0.042	-0.047	17.203	0.010	0.010	0.000	0.000	0.000	0.000
107	A	158	ALA	0	-0.011	-0.014	18.167	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	159	ILE	0	-0.017	-0.009	19.064	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	160	ASN	0	-0.064	-0.034	15.778	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	161	CYS	0	-0.009	0.017	17.571	0.000	0.000	0.000	0.000	0.000	0.000
111	A	162	CYS	0	-0.052	0.008	19.594	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	163	THR	0	0.062	0.050	21.755	0.000	0.000	0.000	0.000	0.000	0.000
113	A	164	SER	0	0.002	-0.015	25.451	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	165	ILE	0	-0.049	-0.033	28.502	0.001	0.001	0.000	0.000	0.000	0.000
115	A	166	ILE	0	-0.058	-0.019	31.410	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	167	PRO	0	-0.019	-0.015	34.814	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	168	ASN	0	0.039	0.054	37.311	0.001	0.001	0.000	0.000	0.000	0.000
118	A	169	ASP	-1	-0.856	-0.939	39.888	0.025	0.025	0.000	0.000	0.000	0.000
119	A	170	ASP	-1	-0.918	-0.955	42.949	0.027	0.027	0.000	0.000	0.000	0.000
120	A	171	TYR	0	-0.042	-0.016	42.334	0.001	0.001	0.000	0.000	0.000	0.000
121	A	172	PHE	0	-0.070	-0.031	43.901	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	173	HIS	0	0.031	0.008	45.737	0.000	0.000	0.000	0.000	0.000	0.000
123	A	174	VAL	0	0.031	0.010	46.201	0.001	0.001	0.000	0.000	0.000	0.000
124	A	175	LYS	1	0.921	0.965	48.116	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	176	ASP	-1	-0.903	-0.951	49.445	0.019	0.019	0.000	0.000	0.000	0.000
126	A	177	THR	0	-0.069	-0.042	49.039	0.000	0.000	0.000	0.000	0.000	0.000
127	A	178	ASP	-1	-0.866	-0.932	45.134	0.028	0.028	0.000	0.000	0.000	0.000
128	A	179	PHE	0	0.006	-0.019	39.574	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	180	ASN	0	0.003	0.005	44.491	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	181	SER	0	-0.101	-0.078	43.147	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	182	VAL	0	0.034	0.027	40.287	0.002	0.002	0.000	0.000	0.000	0.000
132	A	183	TRP	0	0.002	-0.002	41.465	0.003	0.003	0.000	0.000	0.000	0.000
133	A	184	HIS	0	0.001	-0.008	42.698	0.002	0.002	0.000	0.000	0.000	0.000
134	A	185	ASP	-1	-0.744	-0.845	39.419	0.042	0.042	0.000	0.000	0.000	0.000
135	A	186	ILE	0	0.024	0.018	36.418	0.003	0.003	0.000	0.000	0.000	0.000
136	A	187	TYR	0	-0.044	-0.008	38.107	0.003	0.003	0.000	0.000	0.000	0.000
137	A	188	ARG	1	0.899	0.928	39.543	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	189	ASP	-1	-0.822	-0.907	33.482	0.068	0.068	0.000	0.000	0.000	0.000
139	A	190	ILE	0	0.042	0.004	33.769	0.003	0.003	0.000	0.000	0.000	0.000
140	A	191	ARG	1	0.877	0.950	35.756	-0.039	-0.039	0.000	0.000	0.000	0.000
141	A	192	ALA	0	-0.010	-0.005	36.090	0.000	0.000	0.000	0.000	0.000	0.000
142	A	193	SER	0	-0.013	-0.017	31.512	0.006	0.006	0.000	0.000	0.000	0.000
143	A	194	ASP	-1	-0.921	-0.949	30.968	0.067	0.067	0.000	0.000	0.000	0.000
144	A	195	SER	0	-0.074	-0.034	30.962	0.003	0.003	0.000	0.000	0.000	0.000
145	A	196	ASN	0	-0.050	-0.008	30.034	0.005	0.005	0.000	0.000	0.000	0.000
146	A	197	SER	0	-0.067	-0.038	25.151	0.011	0.011	0.000	0.000	0.000	0.000
147	A	198	THR	0	-0.042	-0.031	25.815	0.006	0.006	0.000	0.000	0.000	0.000
148	A	199	LYS	1	0.940	0.982	20.313	-0.149	-0.149	0.000	0.000	0.000	0.000
149	A	200	ILE	0	0.033	0.017	26.115	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	201	TYR	0	0.004	-0.003	21.282	0.003	0.003	0.000	0.000	0.000	0.000
151	A	202	PHE	0	0.057	0.025	25.754	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	203	ASN	0	0.024	-0.015	24.532	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	204	ASN	0	-0.117	-0.062	19.823	0.011	0.011	0.000	0.000	0.000	0.000
154	A	205	ILE	0	0.030	0.033	21.037	0.006	0.006	0.000	0.000	0.000	0.000
155	A	206	GLU	-1	-0.951	-0.981	22.761	0.102	0.102	0.000	0.000	0.000	0.000
156	A	207	ILE	0	-0.018	-0.011	24.371	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	208	PRO	0	0.001	0.002	27.983	0.004	0.004	0.000	0.000	0.000	0.000
158	A	209	LEU	0	0.104	0.033	28.667	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	210	LYS	1	0.865	0.937	31.087	-0.042	-0.042	0.000	0.000	0.000	0.000
160	A	211	LEU	0	0.003	0.011	31.850	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	212	ILE	0	0.024	0.013	31.562	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	213	ALA	0	-0.001	-0.004	34.622	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	214	ASP	-1	-0.817	-0.911	37.103	0.033	0.033	0.000	0.000	0.000	0.000
164	A	215	LEU	0	-0.013	-0.008	36.483	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	216	ILE	0	-0.003	-0.012	37.754	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	217	ASN	0	-0.005	-0.005	40.248	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	218	GLU	-1	-0.982	-0.988	42.481	0.021	0.021	0.000	0.000	0.000	0.000
168	A	219	LEU	0	-0.066	-0.028	40.470	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	220	GLY	0	-0.006	0.006	44.394	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	221	ILE	0	-0.059	-0.018	41.440	0.000	0.000	0.000	0.000	0.000	0.000
171	A	222	ASN	0	0.007	-0.015	43.959	0.001	0.001	0.000	0.000	0.000	0.000
172	A	223	GLU	-1	-0.877	-0.943	45.929	0.031	0.031	0.000	0.000	0.000	0.000
173	A	224	PHE	0	-0.088	-0.050	47.350	0.000	0.000	0.000	0.000	0.000	0.000
174	A	225	ILE	0	-0.016	0.012	46.574	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	226	ASP	-1	-0.938	-0.974	49.922	0.020	0.020	0.000	0.000	0.000	0.000
176	A	227	SER	0	-0.004	-0.024	48.675	0.000	0.000	0.000	0.000	0.000	0.000
177	A	228	LYS	1	0.951	0.979	48.884	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	229	LYS	1	0.951	1.004	49.789	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	230	GLU	-1	-0.899	-0.957	48.402	0.018	0.018	0.000	0.000	0.000	0.000
180	A	231	LEU	0	-0.077	-0.030	43.185	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	232	GLN	0	-0.015	-0.008	47.258	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	233	MET	0	-0.008	0.014	41.704	0.001	0.001	0.000	0.000	0.000	0.000
183	A	234	LEU	0	0.016	0.010	41.862	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	235	SER	0	-0.024	-0.017	44.902	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	236	TYR	0	0.082	0.030	41.222	0.001	0.001	0.000	0.000	0.000	0.000
186	A	237	ASN	0	-0.020	-0.031	43.519	0.000	0.000	0.000	0.000	0.000	0.000
187	A	238	GLN	0	0.019	0.023	44.696	0.001	0.001	0.000	0.000	0.000	0.000
188	A	239	VAL	0	0.084	0.046	39.735	0.001	0.001	0.000	0.000	0.000	0.000
189	A	240	ASN	0	-0.012	0.002	39.733	0.001	0.001	0.000	0.000	0.000	0.000
190	A	241	LYS	1	0.906	0.958	40.309	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	242	ILE	0	-0.024	0.000	37.191	0.001	0.001	0.000	0.000	0.000	0.000
192	A	243	ILE	0	0.016	0.024	34.783	0.002	0.002	0.000	0.000	0.000	0.000
193	A	244	ASN	0	0.019	0.003	35.295	0.001	0.001	0.000	0.000	0.000	0.000
194	A	245	SER	0	-0.092	-0.038	36.904	0.000	0.000	0.000	0.000	0.000	0.000
195	A	246	ASN	0	-0.066	-0.039	32.933	0.004	0.004	0.000	0.000	0.000	0.000
196	A	247	PHE	0	-0.027	0.003	28.329	0.003	0.003	0.000	0.000	0.000	0.000
197	A	248	PRO	0	-0.003	0.006	31.464	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	249	GLN	0	0.039	0.012	28.114	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	250	GLN	0	-0.028	-0.025	31.091	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	251	ASP	-1	-0.903	-0.933	26.379	0.004	0.004	0.000	0.000	0.000	0.000
201	A	252	LEU	0	0.031	0.013	27.755	0.001	0.001	0.000	0.000	0.000	0.000
202	A	253	CYS	0	0.030	0.018	24.633	0.000	0.000	0.000	0.000	0.000	0.000
203	A	254	PHE	0	0.145	0.067	25.399	0.002	0.002	0.000	0.000	0.000	0.000
204	A	255	GLN	0	-0.021	-0.006	28.832	0.002	0.002	0.000	0.000	0.000	0.000
205	A	256	THR	0	-0.079	-0.059	27.981	0.000	0.000	0.000	0.000	0.000	0.000
206	A	257	GLU	-1	-0.868	-0.946	25.697	0.036	0.036	0.000	0.000	0.000	0.000
207	A	258	LYS	1	0.851	0.934	29.639	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	259	LEU	0	-0.012	0.001	33.154	0.000	0.000	0.000	0.000	0.000	0.000
209	A	260	LEU	0	-0.020	-0.004	28.636	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	261	PHE	0	0.005	-0.024	27.851	0.000	0.000	0.000	0.000	0.000	0.000
211	A	262	THR	0	-0.010	-0.018	33.659	0.000	0.000	0.000	0.000	0.000	0.000
212	A	263	SER	0	-0.041	-0.005	36.015	0.000	0.000	0.000	0.000	0.000	0.000
213	A	264	LEU	0	0.014	0.007	31.623	0.000	0.000	0.000	0.000	0.000	0.000
214	A	265	PHE	0	0.020	0.001	33.553	0.000	0.000	0.000	0.000	0.000	0.000
215	A	266	GLN	0	-0.033	-0.029	38.182	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	267	ASP	-1	-0.801	-0.880	38.371	0.015	0.015	0.000	0.000	0.000	0.000
217	A	268	PRO	0	0.046	0.007	39.802	0.002	0.002	0.000	0.000	0.000	0.000
218	A	269	ALA	0	0.049	0.040	39.355	0.002	0.002	0.000	0.000	0.000	0.000
219	A	270	PHE	0	0.007	0.000	32.056	0.002	0.002	0.000	0.000	0.000	0.000
220	A	271	ILE	0	-0.016	-0.006	36.628	0.003	0.003	0.000	0.000	0.000	0.000
221	A	272	SER	0	0.005	-0.002	38.696	0.003	0.003	0.000	0.000	0.000	0.000
222	A	273	ALA	0	0.000	-0.004	34.588	0.002	0.002	0.000	0.000	0.000	0.000
223	A	274	LEU	0	-0.007	-0.002	32.649	0.003	0.003	0.000	0.000	0.000	0.000
224	A	275	THR	0	-0.046	-0.041	34.978	0.003	0.003	0.000	0.000	0.000	0.000
225	A	276	SER	0	-0.002	0.004	36.961	0.002	0.002	0.000	0.000	0.000	0.000
226	A	277	ALA	0	0.005	0.015	32.594	0.001	0.001	0.000	0.000	0.000	0.000
227	A	278	PHE	0	0.044	0.023	32.505	0.004	0.004	0.000	0.000	0.000	0.000
228	A	279	TRP	0	-0.042	0.006	36.134	0.000	0.000	0.000	0.000	0.000	0.000
229	A	280	GLN	0	-0.045	-0.030	37.951	0.002	0.002	0.000	0.000	0.000	0.000
230	A	281	SER	0	-0.037	-0.025	38.790	0.001	0.001	0.000	0.000	0.000	0.000
231	A	282	LEU	0	-0.021	0.001	34.448	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	283	HIS	0	0.054	0.036	35.059	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	284	ILE	0	-0.027	-0.012	36.988	0.000	0.000	0.000	0.000	0.000	0.000
234	A	285	THR	0	-0.003	-0.021	38.360	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	286	SER	0	0.039	-0.002	40.193	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	287	SER	0	0.050	0.029	42.172	0.001	0.001	0.000	0.000	0.000	0.000
237	A	288	SER	0	0.006	0.013	39.985	0.002	0.002	0.000	0.000	0.000	0.000
238	A	289	VAL	0	-0.031	-0.008	36.730	0.003	0.003	0.000	0.000	0.000	0.000
239	A	290	GLU	-1	-0.942	-0.980	38.757	0.036	0.036	0.000	0.000	0.000	0.000
240	A	291	HIS	0	-0.024	0.001	40.765	0.001	0.001	0.000	0.000	0.000	0.000
241	A	292	ILE	0	-0.030	-0.028	34.486	0.002	0.002	0.000	0.000	0.000	0.000
242	A	293	TYR	0	0.015	-0.002	35.719	0.004	0.004	0.000	0.000	0.000	0.000
243	A	294	ALA	0	0.022	0.009	37.589	0.002	0.002	0.000	0.000	0.000	0.000
244	A	295	GLN	0	-0.025	-0.010	37.764	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	296	ILE	0	0.009	0.016	32.438	0.002	0.002	0.000	0.000	0.000	0.000
246	A	297	MET	0	-0.030	-0.022	35.864	0.003	0.003	0.000	0.000	0.000	0.000
247	A	298	SER	0	-0.029	-0.011	37.977	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	299	GLU	-1	-0.807	-0.890	32.479	0.077	0.077	0.000	0.000	0.000	0.000
249	A	300	ASN	0	-0.002	0.009	34.774	0.007	0.007	0.000	0.000	0.000	0.000
250	A	301	ILE	0	-0.047	-0.030	36.060	0.001	0.001	0.000	0.000	0.000	0.000
251	A	302	GLU	-1	-0.895	-0.955	39.191	0.050	0.050	0.000	0.000	0.000	0.000
252	A	303	ASN	0	-0.037	-0.037	33.741	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	304	ARG	1	0.844	0.922	36.837	-0.064	-0.064	0.000	0.000	0.000	0.000
254	A	305	LEU	0	-0.032	-0.020	37.895	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	306	ASN	0	-0.033	-0.013	38.234	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	307	PHE	0	-0.061	-0.022	34.768	0.000	0.000	0.000	0.000	0.000	0.000
257	A	308	MET	0	-0.092	-0.030	33.265	0.004	0.004	0.000	0.000	0.000	0.000
258	A	309	PRO	0	-0.003	0.011	37.979	0.000	0.000	0.000	0.000	0.000	0.000
259	A	310	GLU	-1	-0.903	-0.960	38.990	0.063	0.063	0.000	0.000	0.000	0.000
260	A	311	GLN	0	-0.036	0.002	35.240	0.001	0.001	0.000	0.000	0.000	0.000
261	A	312	ARG	1	0.942	0.970	35.188	-0.071	-0.071	0.000	0.000	0.000	0.000
262	A	313	VAL	0	-0.042	-0.023	33.220	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	314	ILE	0	-0.036	-0.015	30.398	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	315	ASN	0	0.034	0.012	34.041	0.003	0.003	0.000	0.000	0.000	0.000
265	A	316	ASN	0	0.083	0.041	31.913	0.006	0.006	0.000	0.000	0.000	0.000
266	A	317	CYS	0	-0.055	-0.007	27.795	0.001	0.001	0.000	0.000	0.000	0.000
267	A	318	GLY	0	0.033	0.020	28.776	0.003	0.003	0.000	0.000	0.000	0.000
268	A	319	HIS	0	-0.014	-0.009	29.476	0.002	0.002	0.000	0.000	0.000	0.000
269	A	320	ILE	0	-0.023	-0.010	23.162	0.005	0.005	0.000	0.000	0.000	0.000
270	A	321	ILE	0	0.010	0.010	26.476	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	322	LYS	1	0.884	0.954	19.862	-0.097	-0.097	0.000	0.000	0.000	0.000
272	A	323	ILE	0	0.011	0.008	26.400	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	324	ASN	0	0.031	0.018	24.947	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	325	ALA	0	0.011	0.017	28.794	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	326	VAL	0	0.002	0.007	30.556	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	327	NME	0	-0.045	-0.018	32.354	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	339	ACE	0	0.008	-0.006	41.808	0.000	0.000	0.000	0.000	0.000	0.000
278	A	340	ARG	1	0.876	0.927	34.657	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	341	ALA	0	0.021	0.031	36.705	0.001	0.001	0.000	0.000	0.000	0.000
280	A	342	TYR	0	-0.060	-0.056	32.651	0.000	0.000	0.000	0.000	0.000	0.000
281	A	343	GLU	-1	-0.895	-0.942	29.044	0.022	0.022	0.000	0.000	0.000	0.000
282	A	344	VAL	0	-0.027	-0.018	30.298	0.003	0.003	0.000	0.000	0.000	0.000
283	A	345	SER	0	-0.049	-0.021	26.523	0.001	0.001	0.000	0.000	0.000	0.000
284	A	346	SER	0	-0.025	-0.054	28.269	0.005	0.005	0.000	0.000	0.000	0.000
285	A	347	SER	0	0.006	0.001	26.552	0.000	0.000	0.000	0.000	0.000	0.000
286	A	348	ILE	0	0.040	0.024	28.578	0.003	0.003	0.000	0.000	0.000	0.000
287	A	349	LEU	0	-0.002	-0.012	24.856	0.006	0.006	0.000	0.000	0.000	0.000
288	A	350	PRO	0	0.009	0.012	28.891	0.002	0.002	0.000	0.000	0.000	0.000
289	A	351	SER	0	-0.042	-0.046	30.067	0.005	0.005	0.000	0.000	0.000	0.000
290	A	352	HIS	0	-0.053	-0.050	29.910	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	353	ILE	0	-0.050	-0.023	30.302	0.008	0.008	0.000	0.000	0.000	0.000
292	A	354	THR	0	0.063	0.035	27.893	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	355	CYS	0	0.011	-0.025	29.716	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	356	ASN	0	-0.043	-0.017	25.394	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	357	GLY	0	-0.006	-0.018	28.448	0.005	0.005	0.000	0.000	0.000	0.000
296	A	358	VAL	0	-0.039	-0.017	28.792	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	359	GLY	0	0.029	0.007	26.349	0.012	0.012	0.000	0.000	0.000	0.000
298	A	360	ILE	0	-0.041	-0.014	24.391	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	361	ASN	0	0.013	0.012	27.204	0.004	0.004	0.000	0.000	0.000	0.000
300	A	362	LYS	1	0.834	0.920	22.082	-0.127	-0.127	0.000	0.000	0.000	0.000
301	A	363	ILE	0	-0.012	0.005	27.521	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	364	GLU	-1	-0.855	-0.927	25.773	0.079	0.079	0.000	0.000	0.000	0.000
303	A	365	THR	0	-0.025	-0.026	29.375	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	366	SER	0	-0.032	-0.028	29.499	0.000	0.000	0.000	0.000	0.000	0.000
305	A	367	TYR	0	0.033	0.000	31.493	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	368	LEU	0	0.025	0.016	33.437	0.001	0.001	0.000	0.000	0.000	0.000
307	A	369	VAL	0	-0.013	0.004	35.629	0.000	0.000	0.000	0.000	0.000	0.000
308	A	370	HIS	0	0.035	0.012	37.779	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	371	ALA	0	0.039	-0.008	40.316	0.001	0.001	0.000	0.000	0.000	0.000
310	A	372	GLY	0	-0.008	0.008	41.293	0.000	0.000	0.000	0.000	0.000	0.000
311	A	373	THR	0	-0.074	-0.028	41.713	0.000	0.000	0.000	0.000	0.000	0.000
312	A	374	LEU	0	0.022	0.010	43.616	0.000	0.000	0.000	0.000	0.000	0.000
313	A	375	PRO	0	0.047	0.020	42.882	0.001	0.001	0.000	0.000	0.000	0.000
314	A	376	SER	0	0.057	0.017	44.304	0.000	0.000	0.000	0.000	0.000	0.000
315	A	377	SER	0	0.035	0.016	45.686	0.000	0.000	0.000	0.000	0.000	0.000
316	A	378	GLU	-1	-0.963	-0.976	46.929	0.017	0.017	0.000	0.000	0.000	0.000
317	A	379	GLY	0	0.021	0.007	46.333	0.000	0.000	0.000	0.000	0.000	0.000
318	A	380	LEU	0	-0.005	-0.012	41.049	0.000	0.000	0.000	0.000	0.000	0.000
319	A	381	ARG	1	0.929	0.980	43.279	-0.020	-0.020	0.000	0.000	0.000	0.000
320	A	382	ASN	0	-0.065	-0.034	45.292	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	383	ALA	0	-0.054	-0.015	42.042	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	384	ILE	0	-0.035	-0.013	38.193	0.000	0.000	0.000	0.000	0.000	0.000
323	A	385	PRO	0	0.082	0.046	41.129	0.002	0.002	0.000	0.000	0.000	0.000
324	A	386	PRO	0	-0.007	-0.025	40.944	0.001	0.001	0.000	0.000	0.000	0.000
325	A	387	GLU	-1	-0.900	-0.944	40.020	0.021	0.021	0.000	0.000	0.000	0.000
326	A	388	SER	0	-0.048	-0.018	38.915	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	389	ARG	1	0.773	0.882	36.036	-0.032	-0.032	0.000	0.000	0.000	0.000
328	A	390	GLN	0	-0.008	-0.014	30.302	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	391	VAL	0	0.014	0.010	32.666	0.004	0.004	0.000	0.000	0.000	0.000
330	A	392	SER	0	-0.039	-0.037	27.603	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	393	PHE	0	0.022	0.005	29.584	0.002	0.002	0.000	0.000	0.000	0.000
332	A	394	ALA	0	-0.019	-0.013	24.813	0.001	0.001	0.000	0.000	0.000	0.000
333	A	395	ILE	0	0.028	0.034	26.702	0.000	0.000	0.000	0.000	0.000	0.000
334	A	396	ILE	0	-0.025	0.009	21.565	0.008	0.008	0.000	0.000	0.000	0.000
335	A	397	SER	0	0.014	-0.014	23.529	-0.014	-0.014	0.000	0.000	0.000	0.000
336	A	398	PRO	0	-0.032	0.001	22.744	0.019	0.019	0.000	0.000	0.000	0.000
337	A	399	ASP	-1	-0.824	-0.889	20.456	0.173	0.173	0.000	0.000	0.000	0.000
338	A	400	NME	0	-0.040	-0.039	22.829	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:52:ACE )