FMO DATABASE

FMODB ID: 7JRZK

Calculation Name: 1TC5-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TC5

Chain ID: A

ChEMBL ID:

UniProt ID: P84066

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	188
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2004959.262361
FMO2-HF: Nuclear repulsion	1930886.843705
FMO2-HF: Total energy	-74072.418656
FMO2-MP2: Total energy	-74285.715928

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:7:ACE )

Summations of interaction energy for fragment #1(A:7: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.
1.318	3.258	0.162	-1.006	-1.095	-0.002

Interaction energy analysis for fragmet #1(A:7:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.010

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	9	MET	0	-0.032	0.001	3.851	0.955	1.790	-0.006	-0.427	-0.402	0.000
4	A	10	THR	0	-0.023	0.017	7.177	0.110	0.110	0.000	0.000	0.000	0.000
5	A	11	ILE	0	0.002	-0.003	9.775	0.101	0.101	0.000	0.000	0.000	0.000
6	A	12	ARG	1	0.797	0.872	13.297	0.119	0.119	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.005	-0.018	15.451	0.015	0.015	0.000	0.000	0.000	0.000
8	A	14	MET	0	-0.034	-0.010	19.043	0.013	0.013	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.021	-0.003	21.876	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	16	GLN	0	0.000	-0.012	24.819	0.005	0.005	0.000	0.000	0.000	0.000
11	A	17	ALA	0	0.038	-0.011	28.478	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	18	MET	0	-0.041	-0.005	31.651	0.004	0.004	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.872	-0.938	33.705	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	20	GLN	0	-0.022	-0.023	37.455	0.001	0.001	0.000	0.000	0.000	0.000
15	A	21	GLY	0	0.017	0.011	35.091	0.000	0.000	0.000	0.000	0.000	0.000
16	A	22	HIS	0	-0.010	-0.006	36.136	0.000	0.000	0.000	0.000	0.000	0.000
17	A	23	LEU	0	0.012	0.009	29.924	0.001	0.001	0.000	0.000	0.000	0.000
18	A	24	LEU	0	-0.067	-0.017	34.342	0.000	0.000	0.000	0.000	0.000	0.000
19	A	25	VAL	0	-0.007	-0.004	32.968	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	26	ASN	0	0.076	0.035	34.090	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	27	ASN	0	0.019	0.002	32.524	0.001	0.001	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.045	-0.024	35.844	0.003	0.003	0.000	0.000	0.000	0.000
23	A	29	ASP	-1	-0.929	-0.968	39.571	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	30	LYS	1	1.012	1.024	38.809	0.046	0.046	0.000	0.000	0.000	0.000
25	A	31	TYR	0	-0.014	-0.022	37.274	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	32	VAL	0	-0.015	0.007	34.351	0.001	0.001	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.812	0.882	36.608	0.038	0.038	0.000	0.000	0.000	0.000
28	A	34	ALA	0	-0.009	0.005	34.608	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	35	GLY	0	-0.005	-0.002	36.656	0.004	0.004	0.000	0.000	0.000	0.000
30	A	36	ARG	1	0.916	0.948	36.088	0.042	0.042	0.000	0.000	0.000	0.000
31	A	37	GLY	0	0.021	0.005	33.323	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	38	VAL	0	-0.015	-0.005	26.808	0.002	0.002	0.000	0.000	0.000	0.000
33	A	39	MET	0	-0.009	0.014	28.192	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.006	-0.009	22.638	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	41	TYR	0	-0.014	-0.009	22.932	0.004	0.004	0.000	0.000	0.000	0.000
36	A	42	ILE	0	0.026	0.015	18.223	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	43	ALA	0	-0.042	-0.016	16.432	0.017	0.017	0.000	0.000	0.000	0.000
38	A	44	PHE	0	0.043	0.026	13.572	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	45	LEU	0	-0.023	-0.025	10.639	0.066	0.066	0.000	0.000	0.000	0.000
40	A	46	SER	0	-0.012	-0.026	6.971	-0.098	-0.098	0.000	0.000	0.000	0.000
41	A	47	ASP	-1	-0.823	-0.907	3.567	0.276	0.728	0.027	-0.315	-0.164	-0.002
42	A	48	ARG	1	0.778	0.873	6.019	-0.264	-0.264	0.000	0.000	0.000	0.000
43	A	49	ASP	-1	-0.866	-0.926	4.555	0.632	0.639	0.000	-0.010	0.004	0.000
44	A	50	SER	0	-0.064	-0.001	2.981	-0.210	0.312	0.135	-0.242	-0.414	0.000
45	A	51	DAL	0	0.042	0.008	3.874	0.528	0.652	0.006	-0.012	-0.119	0.000
46	A	52	PRO	0	-0.014	-0.007	6.484	-0.064	-0.064	0.000	0.000	0.000	0.000
47	A	53	ILE	0	-0.001	-0.006	9.809	-0.055	-0.055	0.000	0.000	0.000	0.000
48	A	54	THR	0	0.020	0.010	11.665	0.099	0.099	0.000	0.000	0.000	0.000
49	A	55	ASP	-1	-0.747	-0.896	14.263	-0.241	-0.241	0.000	0.000	0.000	0.000
50	A	56	GLU	-1	-0.876	-0.938	16.117	-0.255	-0.255	0.000	0.000	0.000	0.000
51	A	57	ALA	0	-0.004	0.002	12.307	0.008	0.008	0.000	0.000	0.000	0.000
52	A	58	LEU	0	0.003	-0.007	14.259	0.022	0.022	0.000	0.000	0.000	0.000
53	A	59	ARG	1	0.899	0.941	16.636	0.242	0.242	0.000	0.000	0.000	0.000
54	A	60	HIS	0	0.016	0.026	14.466	0.045	0.045	0.000	0.000	0.000	0.000
55	A	61	ALA	0	0.021	0.005	15.562	0.024	0.024	0.000	0.000	0.000	0.000
56	A	62	VAL	0	-0.047	-0.021	17.355	0.032	0.032	0.000	0.000	0.000	0.000
57	A	63	GLY	0	0.066	0.032	20.626	0.022	0.022	0.000	0.000	0.000	0.000
58	A	64	VAL	0	-0.014	0.010	17.046	0.022	0.022	0.000	0.000	0.000	0.000
59	A	65	LEU	0	-0.031	-0.001	20.405	0.023	0.023	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.027	-0.019	22.514	0.018	0.018	0.000	0.000	0.000	0.000
61	A	67	HIS	0	0.018	0.010	23.000	0.002	0.002	0.000	0.000	0.000	0.000
62	A	68	THR	0	-0.065	-0.045	22.220	0.008	0.008	0.000	0.000	0.000	0.000
63	A	69	LYS	1	0.866	0.934	24.818	0.075	0.075	0.000	0.000	0.000	0.000
64	A	70	ILE	0	-0.029	-0.001	23.731	0.002	0.002	0.000	0.000	0.000	0.000
65	A	71	PHE	0	0.005	-0.018	26.747	0.007	0.007	0.000	0.000	0.000	0.000
66	A	72	THR	0	0.017	0.004	30.777	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	73	HIS	0	0.027	0.041	32.340	0.004	0.004	0.000	0.000	0.000	0.000
68	A	74	PHE	0	-0.004	-0.017	30.417	0.002	0.002	0.000	0.000	0.000	0.000
69	A	75	SER	0	-0.013	-0.009	36.456	0.001	0.001	0.000	0.000	0.000	0.000
70	A	76	PRO	0	-0.017	-0.010	39.597	0.002	0.002	0.000	0.000	0.000	0.000
71	A	77	GLU	-1	-0.870	-0.939	42.153	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	78	LYS	1	0.895	0.955	39.291	0.045	0.045	0.000	0.000	0.000	0.000
73	A	79	MET	0	-0.004	0.012	43.028	0.001	0.001	0.000	0.000	0.000	0.000
74	A	80	ILE	0	-0.002	-0.008	39.999	0.001	0.001	0.000	0.000	0.000	0.000
75	A	81	ASN	0	-0.008	-0.004	37.870	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	82	GLN	0	-0.017	-0.011	34.749	0.000	0.000	0.000	0.000	0.000	0.000
77	A	83	PRO	0	-0.027	-0.026	30.198	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	84	GLN	0	0.049	0.048	31.778	0.002	0.002	0.000	0.000	0.000	0.000
79	A	85	SER	0	-0.035	-0.007	28.337	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	86	LEU	0	0.045	-0.001	26.934	0.006	0.006	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.953	-0.953	28.555	-0.103	-0.103	0.000	0.000	0.000	0.000
82	A	88	GLU	-1	-0.844	-0.922	30.430	-0.064	-0.064	0.000	0.000	0.000	0.000
83	A	89	CYS	0	-0.068	-0.025	33.045	0.008	0.008	0.000	0.000	0.000	0.000
84	A	90	PRO	0	0.078	0.027	33.894	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.943	-0.971	34.946	-0.052	-0.052	0.000	0.000	0.000	0.000
86	A	92	MET	0	-0.069	-0.002	33.354	0.003	0.003	0.000	0.000	0.000	0.000
87	A	93	ASP	-1	-0.682	-0.831	33.894	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	94	ILE	0	-0.011	-0.007	27.220	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.014	0.005	29.788	0.002	0.002	0.000	0.000	0.000	0.000
90	A	96	ILE	0	0.007	0.007	24.038	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	97	VAL	0	0.011	-0.012	25.574	0.006	0.006	0.000	0.000	0.000	0.000
92	A	98	PRO	0	-0.016	0.012	22.342	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	99	GLN	0	-0.036	-0.038	21.423	0.021	0.021	0.000	0.000	0.000	0.000
94	A	100	ALA	0	0.077	0.028	18.386	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	101	SER	0	-0.004	-0.013	17.988	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	102	LEU	0	0.056	0.030	18.246	0.016	0.016	0.000	0.000	0.000	0.000
97	A	103	GLY	0	0.013	0.014	15.184	0.001	0.001	0.000	0.000	0.000	0.000
98	A	104	GLY	0	-0.030	-0.020	15.395	0.026	0.026	0.000	0.000	0.000	0.000
99	A	105	LYS	1	0.928	0.968	12.440	-0.170	-0.170	0.000	0.000	0.000	0.000
100	A	106	VAL	0	0.050	0.025	18.194	0.001	0.001	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.975	0.989	19.972	-0.069	-0.069	0.000	0.000	0.000	0.000
102	A	108	GLY	0	-0.010	-0.005	21.696	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	109	ARG	1	0.961	0.970	25.179	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	110	SER	0	-0.022	0.000	24.211	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	111	VAL	0	0.044	0.024	20.698	0.005	0.005	0.000	0.000	0.000	0.000
106	A	112	GLN	0	-0.042	-0.009	14.834	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	113	PHE	0	0.063	0.007	16.981	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	114	HIS	0	0.018	0.007	13.608	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	115	GLN	0	-0.006	-0.005	10.215	0.033	0.033	0.000	0.000	0.000	0.000
110	A	116	LEU	0	-0.048	0.002	11.472	-0.066	-0.066	0.000	0.000	0.000	0.000
111	A	117	VAL	0	-0.010	0.020	11.324	0.019	0.019	0.000	0.000	0.000	0.000
112	A	118	ALA	0	0.025	0.000	13.429	0.033	0.033	0.000	0.000	0.000	0.000
113	A	119	LYS	1	0.988	0.980	16.285	0.043	0.043	0.000	0.000	0.000	0.000
114	A	120	ASP	-1	-0.861	-0.936	19.659	-0.098	-0.098	0.000	0.000	0.000	0.000
115	A	121	VAL	0	-0.003	0.007	13.402	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	122	GLY	0	0.019	-0.001	16.852	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.023	-0.014	17.595	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	124	ALA	0	0.026	0.016	18.691	0.002	0.002	0.000	0.000	0.000	0.000
119	A	125	LEU	0	0.016	0.003	13.495	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	126	TYR	0	-0.013	-0.025	18.057	0.002	0.002	0.000	0.000	0.000	0.000
121	A	127	ASP	-1	-0.919	-0.957	20.698	-0.118	-0.118	0.000	0.000	0.000	0.000
122	A	128	ARG	1	0.867	0.944	19.925	0.195	0.195	0.000	0.000	0.000	0.000
123	A	129	PHE	0	0.009	-0.011	19.032	0.006	0.006	0.000	0.000	0.000	0.000
124	A	130	CYS	0	-0.028	-0.023	21.315	0.013	0.013	0.000	0.000	0.000	0.000
125	A	131	HIS	0	-0.082	-0.041	24.914	0.004	0.004	0.000	0.000	0.000	0.000
126	A	132	PHE	0	-0.004	-0.010	19.654	0.007	0.007	0.000	0.000	0.000	0.000
127	A	133	VAL	0	-0.010	0.007	23.681	0.007	0.007	0.000	0.000	0.000	0.000
128	A	134	ARG	1	0.915	0.945	26.103	0.114	0.114	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.005	0.012	27.610	0.007	0.007	0.000	0.000	0.000	0.000
130	A	136	ALA	0	-0.030	-0.014	26.575	0.006	0.006	0.000	0.000	0.000	0.000
131	A	137	ARG	1	0.766	0.869	28.687	0.094	0.094	0.000	0.000	0.000	0.000
132	A	138	GLY	0	-0.001	0.017	31.481	0.007	0.007	0.000	0.000	0.000	0.000
133	A	139	VAL	0	-0.019	-0.012	32.611	0.006	0.006	0.000	0.000	0.000	0.000
134	A	140	ASP	-1	-0.802	-0.898	34.426	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.794	-0.909	30.198	-0.103	-0.103	0.000	0.000	0.000	0.000
136	A	142	SER	0	-0.090	-0.042	35.027	0.002	0.002	0.000	0.000	0.000	0.000
137	A	143	ARG	1	0.959	0.970	38.340	0.053	0.053	0.000	0.000	0.000	0.000
138	A	144	VAL	0	-0.019	0.019	34.331	0.003	0.003	0.000	0.000	0.000	0.000
139	A	145	ASP	-1	-0.877	-0.955	35.839	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	146	ALA	0	-0.004	-0.017	31.721	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	147	ASN	0	-0.100	-0.068	30.943	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	148	GLY	0	0.025	0.015	32.544	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	149	ALA	0	-0.046	-0.017	33.774	0.002	0.002	0.000	0.000	0.000	0.000
144	A	150	PRO	0	0.012	-0.004	37.262	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	151	ARG	1	0.874	0.949	36.112	0.063	0.063	0.000	0.000	0.000	0.000
146	A	152	SER	0	-0.007	0.005	41.302	0.002	0.002	0.000	0.000	0.000	0.000
147	A	153	GLU	-1	-0.942	-0.988	44.323	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.046	0.035	45.301	0.001	0.001	0.000	0.000	0.000	0.000
149	A	155	ASP	-1	-0.960	-0.983	44.495	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	156	ALA	0	-0.089	-0.034	42.785	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	157	PRO	0	-0.023	-0.017	40.925	0.002	0.002	0.000	0.000	0.000	0.000
152	A	158	LYS	1	0.916	0.978	44.214	0.032	0.032	0.000	0.000	0.000	0.000
153	A	159	ALA	0	0.053	0.029	44.505	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.916	-0.952	44.435	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	161	GLY	0	0.001	-0.008	46.465	0.000	0.000	0.000	0.000	0.000	0.000
156	A	162	TRP	0	0.049	0.021	42.584	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	163	ILE	0	-0.057	-0.030	40.155	0.001	0.001	0.000	0.000	0.000	0.000
158	A	164	LYS	1	0.987	1.009	42.176	0.041	0.041	0.000	0.000	0.000	0.000
159	A	165	TYR	0	-0.037	-0.010	37.841	0.001	0.001	0.000	0.000	0.000	0.000
160	A	166	ASN	0	-0.083	-0.071	38.190	0.003	0.003	0.000	0.000	0.000	0.000
161	A	167	SER	0	0.077	0.045	35.626	0.001	0.001	0.000	0.000	0.000	0.000
162	A	168	ARG	1	0.790	0.894	34.952	0.051	0.051	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.041	0.013	28.671	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	170	ILE	0	-0.046	-0.009	31.517	0.001	0.001	0.000	0.000	0.000	0.000
165	A	171	SER	0	0.001	-0.001	27.389	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	172	GLY	0	0.057	0.028	28.086	0.007	0.007	0.000	0.000	0.000	0.000
167	A	173	THR	0	0.005	0.019	28.061	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	174	PHE	0	0.039	0.022	20.439	0.005	0.005	0.000	0.000	0.000	0.000
169	A	175	GLY	0	-0.040	-0.017	25.400	0.005	0.005	0.000	0.000	0.000	0.000
170	A	176	ASN	0	-0.065	-0.028	26.491	0.009	0.009	0.000	0.000	0.000	0.000
171	A	177	ARG	1	0.947	0.978	28.474	0.029	0.029	0.000	0.000	0.000	0.000
172	A	178	GLN	0	0.018	-0.007	27.092	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	179	GLY	0	-0.033	-0.012	30.501	0.002	0.002	0.000	0.000	0.000	0.000
174	A	180	LEU	0	0.027	0.010	30.760	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	181	ARG	1	0.911	0.966	34.290	0.036	0.036	0.000	0.000	0.000	0.000
176	A	182	PHE	0	0.023	-0.004	32.034	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	183	GLU	-1	-0.899	-0.936	35.744	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	184	SER	0	-0.026	-0.044	34.128	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	185	GLU	-1	-0.871	-0.924	36.609	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	186	GLY	0	0.001	-0.012	35.474	0.003	0.003	0.000	0.000	0.000	0.000
181	A	187	PRO	0	-0.057	-0.014	30.870	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	188	PHE	0	0.036	0.019	29.963	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	189	THR	0	0.017	0.001	25.003	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	190	HIS	1	0.868	0.949	22.765	0.072	0.072	0.000	0.000	0.000	0.000
185	A	191	MET	0	-0.014	-0.002	16.258	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	192	PHE	0	-0.008	-0.005	17.146	0.011	0.011	0.000	0.000	0.000	0.000
187	A	193	ASP	-1	-0.769	-0.857	11.767	-0.150	-0.150	0.000	0.000	0.000	0.000
188	A	194	ILE	-1	-0.874	-0.939	11.227	-0.596	-0.596	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ACE )