FMO DATABASE

FMODB ID: 1423Z

Calculation Name: 1B78-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B78

Chain ID: A

ChEMBL ID:

UniProt ID: Q57679

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	185
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2046175.886783
FMO2-HF: Nuclear repulsion	1973258.946891
FMO2-HF: Total energy	-72916.939892
FMO2-MP2: Total energy	-73134.671731

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:9:ACE )

Summations of interaction energy for fragment #1(A:9: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.
-0.307	2.238	0.41	-1.333	-1.623	-0.008

Interaction energy analysis for fragmet #1(A:9:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.018

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	11	ILE	0	-0.005	0.023	3.822	1.077	1.956	-0.006	-0.420	-0.453	-0.001
4	A	12	TYR	0	0.025	0.004	6.797	-0.021	-0.021	0.000	0.000	0.000	0.000
5	A	13	PHE	0	0.047	0.007	10.313	0.107	0.107	0.000	0.000	0.000	0.000
6	A	14	ALA	0	0.021	0.019	13.403	0.006	0.006	0.000	0.000	0.000	0.000
7	A	15	THR	0	0.023	0.006	16.626	0.041	0.041	0.000	0.000	0.000	0.000
8	A	16	GLY	0	0.041	0.026	19.328	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	17	ASN	0	-0.030	-0.024	20.950	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	18	PRO	0	0.061	0.014	18.607	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	19	ASN	0	0.025	-0.003	18.276	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	20	LYS	1	0.835	0.936	17.905	0.162	0.162	0.000	0.000	0.000	0.000
13	A	21	ILE	0	0.021	0.025	12.964	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	22	LYS	1	0.915	0.961	14.275	0.218	0.218	0.000	0.000	0.000	0.000
15	A	23	GLU	-1	-0.840	-0.898	16.216	-0.178	-0.178	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.008	0.002	12.847	0.007	0.007	0.000	0.000	0.000	0.000
17	A	25	ASN	0	0.075	0.018	10.255	-0.094	-0.094	0.000	0.000	0.000	0.000
18	A	26	ILE	0	-0.034	-0.019	12.570	0.020	0.020	0.000	0.000	0.000	0.000
19	A	27	ILE	0	-0.060	-0.032	14.925	0.033	0.033	0.000	0.000	0.000	0.000
20	A	28	LEU	0	0.040	0.013	9.356	0.038	0.038	0.000	0.000	0.000	0.000
21	A	29	LYS	1	0.908	1.002	10.457	0.172	0.172	0.000	0.000	0.000	0.000
22	A	30	ASP	-1	-0.892	-0.948	11.831	-0.137	-0.137	0.000	0.000	0.000	0.000
23	A	31	LEU	0	-0.031	-0.013	8.061	0.078	0.078	0.000	0.000	0.000	0.000
24	A	32	LYS	1	0.950	0.959	7.807	-0.212	-0.212	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.936	-0.948	4.598	0.309	0.312	0.000	-0.020	0.017	0.000
26	A	34	VAL	0	-0.045	-0.027	2.961	-0.936	0.516	0.416	-0.864	-1.004	-0.007
27	A	35	GLU	-1	-0.911	-0.941	4.378	-0.940	-0.729	0.000	-0.029	-0.183	0.000
28	A	36	ILE	0	-0.031	-0.019	6.176	-0.369	-0.369	0.000	0.000	0.000	0.000
29	A	37	GLU	-1	-0.914	-0.980	8.729	-0.690	-0.690	0.000	0.000	0.000	0.000
30	A	38	GLN	0	-0.037	-0.023	10.616	0.071	0.071	0.000	0.000	0.000	0.000
31	A	39	ILE	0	0.035	0.025	13.348	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	40	LYS	1	0.894	0.938	15.189	0.266	0.266	0.000	0.000	0.000	0.000
33	A	41	ILE	0	0.017	0.014	16.184	0.018	0.018	0.000	0.000	0.000	0.000
34	A	42	SER	0	-0.045	-0.019	19.626	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	43	TYR	0	0.027	0.000	20.106	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	44	PRO	0	-0.003	0.002	23.423	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	45	GLU	-1	-0.929	-0.948	24.822	-0.096	-0.096	0.000	0.000	0.000	0.000
38	A	46	ILE	0	-0.042	-0.026	26.749	0.004	0.004	0.000	0.000	0.000	0.000
39	A	47	GLN	0	-0.013	-0.015	29.232	0.000	0.000	0.000	0.000	0.000	0.000
40	A	48	GLY	0	0.039	0.023	30.815	0.004	0.004	0.000	0.000	0.000	0.000
41	A	49	THR	0	-0.037	-0.035	28.752	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	50	LEU	0	0.018	-0.007	25.198	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.794	-0.871	23.727	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	52	GLU	-1	-0.825	-0.888	23.639	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	53	VAL	0	0.008	0.020	24.203	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	54	ALA	0	-0.004	-0.003	19.964	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.856	-0.939	20.039	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	56	PHE	0	-0.037	-0.014	20.938	0.002	0.002	0.000	0.000	0.000	0.000
49	A	57	GLY	0	0.021	-0.003	21.287	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	58	ALA	0	-0.011	-0.011	16.324	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.922	0.950	17.073	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	60	TRP	0	-0.019	0.008	19.239	0.006	0.006	0.000	0.000	0.000	0.000
53	A	61	VAL	0	0.029	0.001	15.458	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	62	TYR	0	-0.010	0.023	11.773	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	63	ASN	0	0.000	-0.003	15.809	0.024	0.024	0.000	0.000	0.000	0.000
56	A	64	ILE	0	-0.071	-0.028	18.155	0.007	0.007	0.000	0.000	0.000	0.000
57	A	65	LEU	0	-0.084	-0.057	11.566	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	66	LYS	1	0.895	0.955	13.810	0.024	0.024	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.921	0.965	8.458	0.363	0.363	0.000	0.000	0.000	0.000
60	A	68	PRO	0	0.027	0.017	6.220	-0.070	-0.070	0.000	0.000	0.000	0.000
61	A	69	VAL	0	-0.044	-0.012	9.015	-0.208	-0.208	0.000	0.000	0.000	0.000
62	A	70	ILE	0	-0.010	-0.003	10.930	0.071	0.071	0.000	0.000	0.000	0.000
63	A	71	VAL	0	0.016	0.007	13.354	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	72	GLU	-1	-0.802	-0.870	16.972	-0.135	-0.135	0.000	0.000	0.000	0.000
65	A	73	ASP	-1	-0.847	-0.915	19.346	-0.085	-0.085	0.000	0.000	0.000	0.000
66	A	74	SER	0	-0.052	-0.060	23.089	0.004	0.004	0.000	0.000	0.000	0.000
67	A	75	GLY	0	-0.013	0.003	25.454	0.001	0.001	0.000	0.000	0.000	0.000
68	A	76	PHE	0	-0.017	-0.007	29.200	0.000	0.000	0.000	0.000	0.000	0.000
69	A	77	PHE	0	-0.036	-0.012	29.501	0.002	0.002	0.000	0.000	0.000	0.000
70	A	78	VAL	0	0.067	0.031	34.575	0.001	0.001	0.000	0.000	0.000	0.000
71	A	79	GLU	-1	-0.857	-0.906	38.205	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	80	ALA	0	-0.011	0.006	40.015	0.001	0.001	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.040	-0.027	40.742	0.001	0.001	0.000	0.000	0.000	0.000
74	A	82	ASN	0	-0.031	-0.014	40.763	0.000	0.000	0.000	0.000	0.000	0.000
75	A	83	GLY	0	-0.021	-0.009	36.563	0.000	0.000	0.000	0.000	0.000	0.000
76	A	84	PHE	0	0.011	0.019	35.708	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	85	PRO	0	-0.005	-0.015	34.711	0.001	0.001	0.000	0.000	0.000	0.000
78	A	86	GLY	0	0.061	0.018	32.579	0.000	0.000	0.000	0.000	0.000	0.000
79	A	87	THR	0	0.005	0.023	29.120	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	88	TYR	0	0.035	0.021	30.592	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	89	SER	0	0.015	-0.016	30.832	0.001	0.001	0.000	0.000	0.000	0.000
82	A	90	LYS	1	1.002	1.000	25.707	0.103	0.103	0.000	0.000	0.000	0.000
83	A	91	PHE	0	0.065	0.037	32.472	0.001	0.001	0.000	0.000	0.000	0.000
84	A	92	VAL	0	0.023	0.014	35.388	0.002	0.002	0.000	0.000	0.000	0.000
85	A	93	GLN	0	-0.060	-0.033	34.625	0.001	0.001	0.000	0.000	0.000	0.000
86	A	94	GLU	-1	-0.951	-0.985	34.173	-0.067	-0.067	0.000	0.000	0.000	0.000
87	A	95	THR	0	-0.088	-0.022	38.031	0.003	0.003	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.009	-0.016	40.718	0.002	0.002	0.000	0.000	0.000	0.000
89	A	97	GLY	0	0.032	0.032	39.201	0.001	0.001	0.000	0.000	0.000	0.000
90	A	98	ASN	0	-0.010	-0.035	37.599	0.001	0.001	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.874	-0.938	40.685	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.020	0.017	43.446	0.002	0.002	0.000	0.000	0.000	0.000
93	A	101	ILE	0	-0.058	-0.027	39.047	0.002	0.002	0.000	0.000	0.000	0.000
94	A	102	LEU	0	0.002	-0.002	42.469	0.002	0.002	0.000	0.000	0.000	0.000
95	A	103	LYS	1	0.916	0.981	45.059	0.026	0.026	0.000	0.000	0.000	0.000
96	A	104	LEU	0	-0.047	-0.033	42.993	0.002	0.002	0.000	0.000	0.000	0.000
97	A	105	LEU	0	-0.046	-0.036	41.892	0.002	0.002	0.000	0.000	0.000	0.000
98	A	106	GLU	-1	-0.863	-0.936	46.303	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	107	GLY	0	-0.031	-0.010	49.761	0.001	0.001	0.000	0.000	0.000	0.000
100	A	108	LYS	1	0.863	0.935	46.511	0.022	0.022	0.000	0.000	0.000	0.000
101	A	109	ASP	-1	-0.879	-0.941	48.403	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	110	ASN	0	-0.091	-0.057	42.474	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	111	ARG	1	0.909	0.943	43.184	0.027	0.027	0.000	0.000	0.000	0.000
104	A	112	ASN	0	0.034	0.030	39.035	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	113	ALA	0	0.001	-0.009	36.182	0.000	0.000	0.000	0.000	0.000	0.000
106	A	114	TYR	0	-0.066	-0.030	30.385	0.002	0.002	0.000	0.000	0.000	0.000
107	A	115	PHE	0	0.041	0.045	28.353	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	116	LYS	1	0.837	0.893	25.831	0.040	0.040	0.000	0.000	0.000	0.000
109	A	117	THR	0	-0.001	-0.017	20.477	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.035	-0.026	20.934	0.009	0.009	0.000	0.000	0.000	0.000
111	A	119	ILE	0	0.011	0.012	14.557	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	120	GLY	0	0.001	-0.016	17.258	0.024	0.024	0.000	0.000	0.000	0.000
113	A	121	TYR	0	-0.064	-0.058	8.522	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	122	CYS	0	-0.016	-0.013	12.733	0.038	0.038	0.000	0.000	0.000	0.000
115	A	123	ASP	-1	-0.732	-0.832	10.247	0.185	0.185	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.847	-0.936	9.267	0.287	0.287	0.000	0.000	0.000	0.000
117	A	125	ASN	0	-0.068	-0.030	12.545	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	126	GLY	0	-0.014	0.007	15.293	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	127	VAL	0	-0.015	-0.027	15.186	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	128	ARG	1	0.892	0.964	13.892	-0.078	-0.078	0.000	0.000	0.000	0.000
121	A	129	LEU	0	-0.002	0.005	16.502	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	130	PHE	0	0.009	0.012	13.859	0.013	0.013	0.000	0.000	0.000	0.000
123	A	131	LYS	1	0.879	0.905	18.447	0.010	0.010	0.000	0.000	0.000	0.000
124	A	132	GLY	0	0.051	0.032	21.578	0.004	0.004	0.000	0.000	0.000	0.000
125	A	133	ILE	0	-0.099	-0.061	23.178	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	134	VAL	0	0.037	0.039	26.916	0.001	0.001	0.000	0.000	0.000	0.000
127	A	135	LYS	1	0.958	0.956	29.525	0.025	0.025	0.000	0.000	0.000	0.000
128	A	136	GLY	0	0.065	0.026	33.162	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	137	ARG	1	0.952	0.992	36.064	0.032	0.032	0.000	0.000	0.000	0.000
130	A	138	VAL	0	-0.027	-0.021	38.735	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	139	SER	0	-0.040	-0.036	40.524	0.002	0.002	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.897	-0.968	42.719	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.911	-0.954	44.923	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	142	ILE	0	-0.035	0.025	41.496	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	143	ARG	1	0.828	0.945	40.344	0.039	0.039	0.000	0.000	0.000	0.000
136	A	144	SER	0	-0.004	-0.027	38.820	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.940	0.969	38.172	0.048	0.048	0.000	0.000	0.000	0.000
138	A	146	GLY	0	-0.022	-0.001	37.254	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	147	TYR	0	-0.023	-0.014	32.732	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	148	GLY	0	-0.009	-0.007	31.779	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	149	PHE	0	-0.096	-0.039	26.845	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	150	ALA	0	0.044	0.009	32.162	0.002	0.002	0.000	0.000	0.000	0.000
143	A	151	TYR	0	0.029	-0.010	32.934	0.003	0.003	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.817	-0.902	31.019	-0.073	-0.073	0.000	0.000	0.000	0.000
145	A	153	SER	0	-0.036	-0.028	34.238	0.003	0.003	0.000	0.000	0.000	0.000
146	A	154	ILE	0	0.019	0.019	37.424	0.003	0.003	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.025	0.007	32.165	0.002	0.002	0.000	0.000	0.000	0.000
148	A	156	ILE	0	0.005	0.004	35.972	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	157	PRO	0	-0.059	-0.014	32.553	0.002	0.002	0.000	0.000	0.000	0.000
150	A	158	GLU	-1	-0.934	-1.003	31.173	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.943	-0.962	35.370	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	160	GLU	-1	-0.825	-0.882	35.103	-0.042	-0.042	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.890	-0.944	37.999	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.734	0.849	35.604	0.046	0.046	0.000	0.000	0.000	0.000
155	A	163	THR	0	0.013	-0.027	37.171	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	164	PHE	0	0.053	0.011	29.418	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	165	ALA	0	-0.042	-0.013	33.441	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	166	GLU	-1	-0.870	-0.935	35.445	-0.042	-0.042	0.000	0.000	0.000	0.000
159	A	167	MET	0	-0.068	-0.018	32.258	0.001	0.001	0.000	0.000	0.000	0.000
160	A	168	THR	0	0.019	-0.003	31.540	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	169	THR	0	0.001	-0.013	25.404	0.001	0.001	0.000	0.000	0.000	0.000
162	A	170	GLU	-1	-0.857	-0.947	26.857	-0.096	-0.096	0.000	0.000	0.000	0.000
163	A	171	GLU	-1	-0.836	-0.880	27.931	-0.054	-0.054	0.000	0.000	0.000	0.000
164	A	172	LYS	1	0.872	0.950	28.151	0.083	0.083	0.000	0.000	0.000	0.000
165	A	173	SER	0	-0.108	-0.075	23.833	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	174	GLN	0	-0.012	-0.025	22.886	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	175	ILE	0	0.066	0.039	25.085	0.002	0.002	0.000	0.000	0.000	0.000
168	A	176	SER	0	0.011	0.027	23.994	0.002	0.002	0.000	0.000	0.000	0.000
169	A	177	HIS	0	0.055	0.025	24.209	0.001	0.001	0.000	0.000	0.000	0.000
170	A	178	ARG	1	0.823	0.884	19.574	0.153	0.153	0.000	0.000	0.000	0.000
171	A	179	LYS	1	0.854	0.933	19.437	0.082	0.082	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.962	0.969	19.462	0.041	0.041	0.000	0.000	0.000	0.000
173	A	181	ALA	0	0.010	0.010	19.317	0.008	0.008	0.000	0.000	0.000	0.000
174	A	182	PHE	0	0.022	-0.009	13.656	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.820	-0.896	14.868	-0.091	-0.091	0.000	0.000	0.000	0.000
176	A	184	GLU	-1	-0.949	-0.956	16.454	0.008	0.008	0.000	0.000	0.000	0.000
177	A	185	PHE	0	-0.035	-0.025	9.570	0.016	0.016	0.000	0.000	0.000	0.000
178	A	186	LYS	1	0.917	0.951	11.546	0.109	0.109	0.000	0.000	0.000	0.000
179	A	187	LYS	1	0.880	0.952	12.341	0.027	0.027	0.000	0.000	0.000	0.000
180	A	188	PHE	0	-0.001	-0.005	9.886	0.050	0.050	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.059	-0.043	6.812	0.046	0.046	0.000	0.000	0.000	0.000
182	A	190	LEU	0	-0.009	-0.020	9.404	0.094	0.094	0.000	0.000	0.000	0.000
183	A	191	ASP	-1	-0.954	-0.964	11.526	0.147	0.147	0.000	0.000	0.000	0.000
184	A	192	ARG	1	0.763	0.890	6.142	-0.517	-0.517	0.000	0.000	0.000	0.000
185	A	193	ILE	-1	-0.969	-0.966	10.831	0.584	0.584	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ACE )