FMO DATABASE

FMODB ID: YY6M2

Calculation Name: 1BG6-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BG6

Chain ID: A

ChEMBL ID:

UniProt ID: Q44297

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	352
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5168405.847337
FMO2-HF: Nuclear repulsion	5040160.485173
FMO2-HF: Total energy	-128245.362164
FMO2-MP2: Total energy	-128624.285103

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:ACE )

Summations of interaction energy for fragment #1(A:3: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.
-0.764	0.621	-0.006	-0.766	-0.612	-0.003

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.022

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	5	LYS	1	0.986	0.999	3.859	0.242	1.605	-0.006	-0.762	-0.595	-0.003
4	A	6	THR	0	0.050	0.031	7.126	-0.090	-0.090	0.000	0.000	0.000	0.000
5	A	7	TYR	0	-0.011	0.002	7.910	0.194	0.194	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.056	0.034	12.986	0.012	0.012	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.057	-0.028	16.368	0.013	0.013	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.025	-0.020	18.731	0.015	0.015	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.059	0.033	22.228	0.011	0.011	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.011	-0.006	21.984	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.040	0.014	25.287	0.009	0.009	0.000	0.000	0.000	0.000
12	A	14	ASN	0	0.017	-0.010	26.103	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.053	0.013	23.908	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.058	0.040	21.843	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	17	HIS	0	0.006	0.003	21.095	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.003	-0.007	20.979	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	19	PHE	0	0.027	0.001	16.258	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.057	0.042	16.246	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.002	-0.003	16.425	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	22	TYR	0	-0.067	-0.066	12.900	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.013	-0.013	11.233	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.043	0.037	11.387	-0.140	-0.140	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.064	-0.040	12.702	-0.054	-0.054	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.850	0.929	9.610	0.501	0.501	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.008	0.004	8.235	-0.314	-0.314	0.000	0.000	0.000	0.000
26	A	28	GLN	0	-0.024	0.014	5.430	-0.368	-0.368	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.031	-0.051	8.761	0.227	0.227	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.021	-0.010	11.337	0.044	0.044	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.031	0.027	14.413	0.046	0.046	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.021	-0.023	17.458	0.010	0.010	0.000	0.000	0.000	0.000
31	A	33	TRP	0	0.019	0.004	20.354	0.015	0.015	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.805	-0.918	23.664	-0.115	-0.115	0.000	0.000	0.000	0.000
33	A	35	ILE	0	0.016	0.007	26.882	0.003	0.003	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.867	-0.933	30.107	-0.078	-0.078	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.026	0.004	30.692	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.003	-0.023	31.750	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.943	0.990	28.315	0.109	0.109	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.024	-0.013	25.346	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.902	0.946	28.094	0.088	0.088	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.903	-0.943	30.572	-0.092	-0.092	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.042	-0.035	24.539	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.031	-0.023	25.230	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.938	-0.953	27.236	-0.102	-0.102	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.816	0.903	27.903	0.105	0.105	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.017	0.031	25.252	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.022	-0.016	22.282	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.054	-0.022	20.559	0.018	0.018	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.028	-0.003	21.989	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.002	-0.008	21.210	0.008	0.008	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.865	-0.920	23.236	-0.120	-0.120	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.034	0.003	25.444	0.004	0.004	0.000	0.000	0.000	0.000
52	A	54	PRO	0	-0.084	-0.051	24.859	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	55	GLY	0	-0.015	-0.002	22.820	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.011	-0.009	17.205	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.012	0.002	20.495	0.012	0.012	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.003	-0.010	19.516	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	59	THR	0	-0.027	-0.006	20.251	0.019	0.019	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.009	-0.001	17.669	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	61	HIS	0	0.005	-0.014	17.256	0.044	0.044	0.000	0.000	0.000	0.000
60	A	62	PRO	0	-0.006	0.005	16.463	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.808	-0.845	13.724	-0.476	-0.476	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.045	-0.038	17.066	0.041	0.041	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.027	0.040	19.891	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.011	-0.007	22.757	0.022	0.022	0.000	0.000	0.000	0.000
65	A	67	SER	0	0.037	0.004	25.190	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.962	-0.980	26.314	-0.086	-0.086	0.000	0.000	0.000	0.000
67	A	69	ILE	0	0.017	-0.003	24.456	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.102	0.041	23.437	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.084	-0.042	22.654	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.030	-0.013	20.114	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.002	-0.011	18.628	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.890	0.959	18.721	0.107	0.107	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.910	-0.959	16.096	-0.124	-0.124	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.057	-0.004	14.177	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.832	-0.908	9.842	-0.287	-0.287	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.041	-0.033	10.671	0.062	0.062	0.000	0.000	0.000	0.000
77	A	79	ILE	0	0.027	0.011	13.428	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.060	-0.030	14.244	0.023	0.023	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.022	0.005	18.065	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.040	-0.016	20.578	0.007	0.007	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.019	-0.016	23.480	0.000	0.000	0.000	0.000	0.000	0.000
82	A	84	PRO	0	-0.055	-0.021	27.123	0.003	0.003	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.103	0.053	29.605	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.034	-0.010	30.530	0.003	0.003	0.000	0.000	0.000	0.000
85	A	87	HIS	0	-0.027	-0.031	30.206	0.003	0.003	0.000	0.000	0.000	0.000
86	A	88	HIS	0	0.005	0.011	26.606	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.059	0.035	29.014	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.029	0.002	31.250	0.002	0.002	0.000	0.000	0.000	0.000
89	A	91	ILE	0	-0.018	-0.010	25.249	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.024	0.003	26.847	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.011	0.000	27.912	0.002	0.002	0.000	0.000	0.000	0.000
92	A	94	ASN	0	-0.058	-0.028	29.134	0.003	0.003	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.013	-0.010	22.789	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	96	ALA	0	0.035	0.027	25.162	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	SER	0	-0.042	-0.032	26.584	0.003	0.003	0.000	0.000	0.000	0.000
96	A	98	TYR	0	-0.054	0.001	23.238	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	ILE	0	-0.039	0.001	20.952	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	100	SER	0	-0.006	-0.011	18.952	0.014	0.014	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.941	-0.977	19.565	0.034	0.034	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.014	0.000	16.557	0.003	0.003	0.000	0.000	0.000	0.000
101	A	103	GLN	0	-0.030	-0.014	14.902	0.013	0.013	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.047	-0.011	12.783	0.025	0.025	0.000	0.000	0.000	0.000
103	A	105	ILE	0	0.026	0.021	15.918	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.023	-0.015	15.141	0.018	0.018	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.027	0.003	19.130	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	108	ASN	0	-0.060	0.017	18.704	0.008	0.008	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.035	-0.005	22.726	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.049	-0.007	25.026	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.030	0.002	26.886	0.004	0.004	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.006	0.000	29.924	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.029	0.003	30.846	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.029	0.019	28.026	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.032	-0.007	24.906	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.031	-0.003	26.563	0.003	0.003	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.855	-0.938	29.813	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	118	PHE	0	-0.013	-0.012	24.153	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.919	0.952	27.019	0.010	0.010	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.899	0.963	28.083	0.026	0.026	0.000	0.000	0.000	0.000
119	A	121	ILE	0	0.017	0.009	30.416	0.002	0.002	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.026	0.025	24.607	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.810	0.890	28.018	0.007	0.007	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.967	-0.979	30.910	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.119	-0.066	31.163	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	GLY	0	-0.047	-0.015	31.603	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.003	0.006	26.202	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	PRO	0	-0.029	-0.018	23.446	0.006	0.006	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.810	-0.884	24.523	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.001	0.003	20.103	0.003	0.003	0.000	0.000	0.000	0.000
129	A	131	THR	0	-0.028	-0.017	17.902	0.011	0.011	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.023	-0.011	19.387	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.040	-0.003	19.908	0.012	0.012	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.795	-0.856	20.864	-0.052	-0.052	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.062	0.034	20.293	0.005	0.005	0.000	0.000	0.000	0.000
134	A	136	SER	0	0.018	0.009	23.065	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.087	-0.067	23.478	0.003	0.003	0.000	0.000	0.000	0.000
136	A	138	MET	0	0.033	0.000	22.279	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.037	0.029	17.253	0.006	0.006	0.000	0.000	0.000	0.000
138	A	140	PHE	0	-0.006	0.003	17.524	0.005	0.005	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.010	-0.002	23.356	0.014	0.014	0.000	0.000	0.000	0.000
140	A	142	CYS	0	-0.039	-0.021	24.665	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.903	0.932	27.378	0.094	0.094	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.031	-0.003	27.478	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.988	-1.006	29.280	-0.075	-0.075	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.931	0.965	30.889	0.098	0.098	0.000	0.000	0.000	0.000
145	A	147	PRO	0	0.003	0.001	28.779	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.059	0.028	25.780	0.003	0.003	0.000	0.000	0.000	0.000
147	A	149	GLN	0	-0.024	0.005	26.141	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.018	-0.005	23.094	0.006	0.006	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.016	0.023	25.813	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.018	-0.004	22.075	0.006	0.006	0.000	0.000	0.000	0.000
151	A	153	ASN	0	0.012	0.002	25.374	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.024	-0.010	24.458	0.003	0.003	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.002	0.007	18.436	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.923	0.969	22.003	0.077	0.077	0.000	0.000	0.000	0.000
155	A	157	GLY	0	-0.002	-0.008	20.550	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.007	0.004	20.100	0.003	0.003	0.000	0.000	0.000	0.000
157	A	159	MET	0	-0.091	-0.037	19.379	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	ASP	-1	-0.819	-0.870	20.652	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.057	-0.052	17.527	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.026	0.044	21.105	0.014	0.014	0.000	0.000	0.000	0.000
161	A	163	CYS	0	-0.047	-0.037	20.118	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.048	0.029	22.168	0.009	0.009	0.000	0.000	0.000	0.000
163	A	165	PRO	0	0.055	0.001	21.904	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.162	0.066	22.212	0.004	0.004	0.000	0.000	0.000	0.000
165	A	167	ALA	0	-0.019	-0.002	22.444	0.006	0.006	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.863	0.928	16.869	-0.072	-0.072	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.073	0.034	17.505	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.019	-0.002	16.429	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	171	TRP	0	0.069	0.036	12.900	0.009	0.009	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.043	0.018	12.461	0.009	0.009	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.006	-0.028	12.305	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-1.024	-0.998	9.572	0.436	0.436	0.000	0.000	0.000	0.000
173	A	175	GLN	0	-0.088	-0.035	8.361	0.041	0.041	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.012	0.001	7.488	-0.126	-0.126	0.000	0.000	0.000	0.000
175	A	177	GLY	0	0.030	0.028	9.507	-0.087	-0.087	0.000	0.000	0.000	0.000
176	A	178	SER	0	-0.050	-0.029	4.451	-0.069	-0.047	0.000	-0.004	-0.017	0.000
177	A	179	VAL	0	-0.010	0.012	6.781	-0.107	-0.107	0.000	0.000	0.000	0.000
178	A	180	LEU	0	-0.032	-0.010	9.182	0.052	0.052	0.000	0.000	0.000	0.000
179	A	181	PRO	0	0.020	0.018	11.838	0.051	0.051	0.000	0.000	0.000	0.000
180	A	182	GLN	0	0.012	0.001	13.509	0.023	0.023	0.000	0.000	0.000	0.000
181	A	183	TYR	0	-0.062	-0.024	14.799	0.010	0.010	0.000	0.000	0.000	0.000
182	A	184	VAL	0	0.009	0.002	16.872	0.018	0.018	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.015	-0.016	19.183	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	186	VAL	0	0.030	0.035	20.758	0.004	0.004	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.926	-0.957	24.015	0.007	0.007	0.000	0.000	0.000	0.000
186	A	188	ASN	0	0.079	0.017	25.891	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.011	-0.013	24.858	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.006	0.020	27.292	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	191	HIS	0	0.001	0.001	27.926	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	192	THR	0	-0.019	-0.017	24.333	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	193	SER	0	-0.017	-0.029	27.782	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.014	-0.005	30.401	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.040	0.000	29.626	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	ASN	0	0.011	-0.017	30.957	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.050	0.016	32.742	0.003	0.003	0.000	0.000	0.000	0.000
196	A	198	ASN	0	-0.002	-0.009	32.069	0.003	0.003	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.034	0.024	35.369	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.049	-0.015	37.563	0.002	0.002	0.000	0.000	0.000	0.000
199	A	201	MET	0	-0.033	-0.024	37.611	0.001	0.001	0.000	0.000	0.000	0.000
200	A	202	HIS	1	0.792	0.914	34.616	0.049	0.049	0.000	0.000	0.000	0.000
201	A	203	PRO	0	0.079	0.046	39.335	0.001	0.001	0.000	0.000	0.000	0.000
202	A	204	LEU	0	0.037	0.028	42.531	0.001	0.001	0.000	0.000	0.000	0.000
203	A	205	PRO	0	0.007	-0.003	42.727	0.001	0.001	0.000	0.000	0.000	0.000
204	A	206	THR	0	0.026	0.011	42.791	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.026	0.015	45.557	0.001	0.001	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.058	-0.037	48.258	0.001	0.001	0.000	0.000	0.000	0.000
207	A	209	ASN	0	-0.085	-0.032	47.633	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.059	0.042	49.625	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.059	0.019	50.625	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	212	ARG	1	0.875	0.949	50.139	0.027	0.027	0.000	0.000	0.000	0.000
211	A	213	CYS	0	-0.021	-0.012	46.267	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.942	-0.959	48.779	-0.029	-0.029	0.000	0.000	0.000	0.000
213	A	215	SER	0	-0.101	-0.041	50.899	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.035	0.024	49.169	0.000	0.000	0.000	0.000	0.000	0.000
215	A	217	THR	0	-0.086	-0.053	50.224	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	PRO	0	-0.018	-0.012	48.161	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	PHE	0	-0.005	-0.007	46.217	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	GLN	0	0.002	0.008	43.532	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	221	TYR	0	-0.016	-0.040	40.279	0.002	0.002	0.000	0.000	0.000	0.000
220	A	222	TYR	0	0.017	-0.006	36.995	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.009	0.002	42.081	0.002	0.002	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.865	-0.938	45.206	-0.029	-0.029	0.000	0.000	0.000	0.000
223	A	225	GLY	0	-0.023	0.001	46.309	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	ILE	0	-0.004	0.002	42.341	0.001	0.001	0.000	0.000	0.000	0.000
225	A	227	THR	0	0.057	0.029	46.752	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	PRO	0	0.039	0.012	49.035	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	SER	0	0.027	0.006	49.997	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	VAL	0	0.001	0.018	46.817	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.035	0.011	45.738	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	232	SER	0	-0.026	-0.012	46.216	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.029	-0.031	48.136	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	ALA	0	0.052	0.030	43.123	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.806	-0.910	43.740	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	236	LYS	1	0.895	0.945	44.704	0.015	0.015	0.000	0.000	0.000	0.000
235	A	237	VAL	0	0.027	0.023	42.458	0.001	0.001	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.726	-0.870	39.102	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	239	ALA	0	-0.004	0.004	41.130	0.001	0.001	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.768	-0.884	43.285	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	241	ARG	1	0.729	0.859	34.935	0.024	0.024	0.000	0.000	0.000	0.000
240	A	242	ILE	0	0.030	0.003	38.244	0.001	0.001	0.000	0.000	0.000	0.000
241	A	243	ALA	0	-0.068	-0.052	39.747	0.002	0.002	0.000	0.000	0.000	0.000
242	A	244	ILE	0	0.046	0.017	38.380	0.002	0.002	0.000	0.000	0.000	0.000
243	A	245	ALA	0	0.022	0.015	35.799	0.001	0.001	0.000	0.000	0.000	0.000
244	A	246	LYS	1	0.939	0.989	37.361	0.007	0.007	0.000	0.000	0.000	0.000
245	A	247	ALA	0	-0.038	0.002	39.596	0.002	0.002	0.000	0.000	0.000	0.000
246	A	248	PHE	0	-0.069	-0.035	35.721	0.001	0.001	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.977	-1.001	36.070	0.009	0.009	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.057	-0.017	32.357	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	ASN	0	-0.047	-0.028	33.516	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	252	VAL	0	0.004	0.017	32.125	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	PRO	0	0.036	0.026	31.282	0.001	0.001	0.000	0.000	0.000	0.000
252	A	254	SER	0	0.023	0.014	34.407	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	255	VAL	0	0.015	-0.017	35.961	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	256	CYS	0	-0.053	-0.030	36.527	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.854	-0.929	34.595	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	258	TRP	0	-0.059	-0.027	29.291	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	259	TYR	0	-0.112	-0.017	32.196	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	260	NME	0	-0.008	0.002	33.336	0.000	0.000	0.000	0.000	0.000	0.000
259	A	266	ACE	0	-0.009	-0.016	39.153	0.000	0.000	0.000	0.000	0.000	0.000
260	A	267	PRO	0	-0.013	0.024	38.542	0.001	0.001	0.000	0.000	0.000	0.000
261	A	268	ALA	0	0.022	-0.004	41.635	0.001	0.001	0.000	0.000	0.000	0.000
262	A	269	THR	0	-0.030	-0.014	43.906	0.000	0.000	0.000	0.000	0.000	0.000
263	A	270	ILE	0	0.031	-0.010	41.040	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	271	TYR	0	-0.043	-0.031	42.652	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	272	GLU	-1	-0.928	-0.966	43.763	-0.020	-0.020	0.000	0.000	0.000	0.000
266	A	273	ALA	0	0.037	0.016	38.917	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	274	VAL	0	-0.061	-0.032	39.596	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	275	GLN	0	-0.059	-0.034	40.979	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	276	GLY	0	0.008	0.019	41.703	0.000	0.000	0.000	0.000	0.000	0.000
270	A	277	ASN	0	0.062	0.046	34.061	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	278	PRO	0	-0.021	-0.028	36.623	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	279	ALA	0	-0.019	-0.016	33.755	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	280	TYR	0	-0.008	-0.043	35.232	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	281	ARG	1	0.939	0.979	38.386	0.039	0.039	0.000	0.000	0.000	0.000
275	A	282	GLY	0	-0.019	-0.018	39.197	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	283	ILE	0	-0.029	0.012	36.268	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	284	ALA	0	-0.003	0.007	39.886	0.003	0.003	0.000	0.000	0.000	0.000
278	A	285	GLY	0	-0.006	-0.005	41.378	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	286	PRO	0	-0.072	-0.041	41.878	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	287	ILE	0	0.018	0.003	43.720	0.002	0.002	0.000	0.000	0.000	0.000
281	A	288	ASN	0	0.077	0.044	44.290	0.001	0.001	0.000	0.000	0.000	0.000
282	A	289	LEU	0	0.036	0.012	45.550	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	290	ASN	0	-0.037	0.002	43.939	0.001	0.001	0.000	0.000	0.000	0.000
284	A	291	THR	0	0.058	0.026	40.930	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	292	ARG	1	1.001	0.995	32.352	0.072	0.072	0.000	0.000	0.000	0.000
286	A	293	TYR	0	-0.047	-0.029	36.580	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	294	PHE	0	0.020	0.015	39.485	0.002	0.002	0.000	0.000	0.000	0.000
288	A	295	PHE	0	0.032	0.000	39.523	0.000	0.000	0.000	0.000	0.000	0.000
289	A	296	GLU	-1	-0.858	-0.940	31.752	-0.066	-0.066	0.000	0.000	0.000	0.000
290	A	297	ASP	-1	-0.813	-0.888	35.181	-0.048	-0.048	0.000	0.000	0.000	0.000
291	A	298	VAL	0	0.025	0.024	37.379	0.003	0.003	0.000	0.000	0.000	0.000
292	A	299	SER	0	0.001	-0.004	37.576	0.003	0.003	0.000	0.000	0.000	0.000
293	A	300	THR	0	-0.040	-0.038	33.221	0.000	0.000	0.000	0.000	0.000	0.000
294	A	301	GLY	0	0.049	0.001	34.428	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	302	LEU	0	0.003	-0.003	36.742	0.003	0.003	0.000	0.000	0.000	0.000
296	A	303	VAL	0	-0.025	-0.002	40.017	0.003	0.003	0.000	0.000	0.000	0.000
297	A	304	PRO	0	0.032	0.022	36.043	0.002	0.002	0.000	0.000	0.000	0.000
298	A	305	LEU	0	-0.013	0.010	36.558	0.003	0.003	0.000	0.000	0.000	0.000
299	A	306	SER	0	-0.008	-0.014	39.496	0.003	0.003	0.000	0.000	0.000	0.000
300	A	307	GLU	-1	-0.921	-0.960	40.451	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	308	LEU	0	0.025	-0.014	35.871	0.002	0.002	0.000	0.000	0.000	0.000
302	A	309	GLY	0	0.008	0.013	40.438	0.002	0.002	0.000	0.000	0.000	0.000
303	A	310	ARG	1	0.951	0.977	43.208	0.015	0.015	0.000	0.000	0.000	0.000
304	A	311	ALA	0	-0.027	0.004	41.586	0.001	0.001	0.000	0.000	0.000	0.000
305	A	312	VAL	0	-0.063	-0.027	40.364	0.002	0.002	0.000	0.000	0.000	0.000
306	A	313	ASN	0	-0.062	-0.033	43.559	0.000	0.000	0.000	0.000	0.000	0.000
307	A	314	VAL	0	-0.026	-0.008	43.431	0.001	0.001	0.000	0.000	0.000	0.000
308	A	315	PRO	0	-0.037	-0.030	46.283	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	316	THR	0	0.021	0.015	44.016	0.000	0.000	0.000	0.000	0.000	0.000
310	A	317	PRO	0	-0.011	0.008	47.106	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	318	LEU	0	-0.049	-0.037	47.722	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	319	ILE	0	0.010	-0.005	42.187	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	320	ASP	-1	-0.813	-0.917	45.794	-0.017	-0.017	0.000	0.000	0.000	0.000
314	A	321	ALA	0	-0.009	0.010	48.160	0.000	0.000	0.000	0.000	0.000	0.000
315	A	322	VAL	0	-0.050	-0.032	45.463	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	323	LEU	0	-0.009	-0.004	44.203	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	324	ASP	-1	-0.820	-0.912	46.729	-0.019	-0.019	0.000	0.000	0.000	0.000
318	A	325	LEU	0	-0.033	-0.021	50.237	0.000	0.000	0.000	0.000	0.000	0.000
319	A	326	ILE	0	0.004	0.004	44.852	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	327	SER	0	-0.021	-0.005	47.641	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	328	SER	0	-0.014	-0.005	48.876	0.000	0.000	0.000	0.000	0.000	0.000
322	A	329	LEU	0	-0.084	-0.027	49.172	0.000	0.000	0.000	0.000	0.000	0.000
323	A	330	ILE	0	-0.072	-0.050	45.320	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	331	ASP	-1	-0.925	-0.935	49.394	-0.025	-0.025	0.000	0.000	0.000	0.000
325	A	332	THR	0	-0.054	-0.028	44.456	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	333	ASP	-1	-0.835	-0.932	47.734	-0.021	-0.021	0.000	0.000	0.000	0.000
327	A	334	PHE	0	0.072	0.007	41.626	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	335	ARG	1	0.750	0.878	43.155	0.018	0.018	0.000	0.000	0.000	0.000
329	A	336	LYS	1	0.889	0.960	44.435	0.020	0.020	0.000	0.000	0.000	0.000
330	A	337	GLU	-1	-0.958	-0.997	41.817	-0.032	-0.032	0.000	0.000	0.000	0.000
331	A	338	GLY	0	-0.035	0.007	39.270	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	339	ARG	1	0.795	0.864	30.114	0.048	0.048	0.000	0.000	0.000	0.000
333	A	340	THR	0	0.056	0.031	37.698	0.001	0.001	0.000	0.000	0.000	0.000
334	A	341	LEU	0	0.048	0.014	38.361	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	342	GLU	-1	-0.978	-0.994	38.229	-0.017	-0.017	0.000	0.000	0.000	0.000
336	A	343	LYS	1	0.865	0.952	36.237	0.030	0.030	0.000	0.000	0.000	0.000
337	A	344	LEU	0	-0.029	-0.004	32.909	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	345	GLY	0	-0.011	0.001	33.853	0.001	0.001	0.000	0.000	0.000	0.000
339	A	346	LEU	0	-0.026	-0.025	34.058	0.003	0.003	0.000	0.000	0.000	0.000
340	A	347	SER	0	0.016	-0.006	37.649	0.001	0.001	0.000	0.000	0.000	0.000
341	A	348	GLY	0	-0.035	-0.008	41.289	0.001	0.001	0.000	0.000	0.000	0.000
342	A	349	LEU	0	-0.035	0.012	37.006	0.002	0.002	0.000	0.000	0.000	0.000
343	A	350	THR	0	0.032	0.012	41.286	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	351	ALA	0	0.091	0.037	40.304	0.000	0.000	0.000	0.000	0.000	0.000
345	A	352	ALA	0	-0.005	-0.002	38.678	0.000	0.000	0.000	0.000	0.000	0.000
346	A	353	GLY	0	0.014	0.006	37.561	0.002	0.002	0.000	0.000	0.000	0.000
347	A	354	ILE	0	0.023	-0.011	35.272	0.000	0.000	0.000	0.000	0.000	0.000
348	A	355	ARG	1	0.902	0.950	33.884	-0.012	-0.012	0.000	0.000	0.000	0.000
349	A	356	SER	0	-0.014	-0.010	32.928	0.002	0.002	0.000	0.000	0.000	0.000
350	A	357	ALA	0	-0.050	-0.013	32.485	0.001	0.001	0.000	0.000	0.000	0.000
351	A	358	VAL	0	-0.063	-0.030	29.169	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	359	GLU	-2	-1.807	-1.906	27.335	0.029	0.029	0.000	0.000	0.000	0.000

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