FMO DATABASE

FMODB ID: JMZK9

Calculation Name: 1P7N-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P7N

Chain ID: A

ChEMBL ID:

UniProt ID: P03322

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	176
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1544769.925658
FMO2-HF: Nuclear repulsion	1479185.505412
FMO2-HF: Total energy	-65584.420246
FMO2-MP2: Total energy	-65776.006246

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:-28:GLY )

Summations of interaction energy for fragment #1(A:-28:GLY )

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.
-0.448	0.969	0.026	-0.589	-0.853	-0.001

Interaction energy analysis for fragmet #1(A:-28:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / 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	-26	THR	0	0.043	0.030	3.013	0.601	1.715	0.024	-0.434	-0.704	0.000
4	A	-25	SER	0	-0.034	-0.013	5.671	0.687	0.687	0.000	0.000	0.000	0.000
5	A	-24	PRO	0	-0.038	-0.013	7.615	0.178	0.178	0.000	0.000	0.000	0.000
6	A	-23	GLY	0	0.082	0.031	9.107	0.174	0.174	0.000	0.000	0.000	0.000
7	A	-22	PRO	0	-0.030	-0.015	7.639	-0.251	-0.251	0.000	0.000	0.000	0.000
8	A	-21	ALA	0	-0.014	0.014	7.961	0.260	0.260	0.000	0.000	0.000	0.000
9	A	-20	LEU	0	0.000	-0.001	8.342	0.208	0.208	0.000	0.000	0.000	0.000
10	A	-19	THR	0	0.009	-0.003	9.100	-0.241	-0.241	0.000	0.000	0.000	0.000
11	A	-18	ASP	-1	-0.788	-0.912	6.849	-2.025	-2.025	0.000	0.000	0.000	0.000
12	A	-17	TRP	0	0.015	-0.018	8.854	0.173	0.173	0.000	0.000	0.000	0.000
13	A	-16	ALA	0	-0.032	-0.006	7.651	0.178	0.178	0.000	0.000	0.000	0.000
14	A	-15	ARG	1	0.976	0.996	7.047	1.558	1.558	0.000	0.000	0.000	0.000
15	A	-14	VAL	0	-0.008	0.013	10.568	0.142	0.142	0.000	0.000	0.000	0.000
16	A	-13	ARG	1	0.891	0.940	12.986	0.400	0.400	0.000	0.000	0.000	0.000
17	A	-12	GLU	-1	-0.927	-0.990	10.346	-0.377	-0.377	0.000	0.000	0.000	0.000
18	A	-11	GLU	-1	-0.923	-0.944	14.375	-0.328	-0.328	0.000	0.000	0.000	0.000
19	A	-10	LEU	0	-0.033	-0.033	16.518	0.046	0.046	0.000	0.000	0.000	0.000
20	A	-9	ALA	0	0.003	0.018	17.587	0.031	0.031	0.000	0.000	0.000	0.000
21	A	-8	SER	0	-0.105	-0.016	18.339	0.031	0.031	0.000	0.000	0.000	0.000
22	A	-7	THR	0	-0.051	-0.059	20.241	0.006	0.006	0.000	0.000	0.000	0.000
23	A	-6	GLY	0	0.002	0.013	22.934	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	-5	PRO	0	0.016	-0.012	24.503	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	-4	PRO	0	-0.022	0.001	26.456	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	-3	VAL	0	0.019	0.027	24.098	0.003	0.003	0.000	0.000	0.000	0.000
27	A	-2	VAL	0	0.035	0.000	21.476	0.001	0.001	0.000	0.000	0.000	0.000
28	A	-1	ALA	0	0.006	0.036	16.779	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	0	MET	0	-0.080	-0.063	18.365	0.000	0.000	0.000	0.000	0.000	0.000
30	A	1	PRO	0	0.022	0.037	15.255	0.014	0.014	0.000	0.000	0.000	0.000
31	A	2	VAL	0	0.013	-0.025	16.051	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	3	VAL	0	-0.048	-0.014	10.508	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	4	ILE	0	-0.001	-0.004	11.292	0.034	0.034	0.000	0.000	0.000	0.000
34	A	5	LYS	1	0.951	0.982	6.786	0.515	0.515	0.000	0.000	0.000	0.000
35	A	6	THR	0	0.030	0.033	8.215	0.116	0.116	0.000	0.000	0.000	0.000
36	A	7	GLU	-1	-0.969	-1.010	3.814	-2.626	-2.323	0.002	-0.155	-0.149	-0.001
37	A	8	GLY	0	-0.006	-0.003	5.689	0.183	0.183	0.000	0.000	0.000	0.000
38	A	9	PRO	0	-0.018	-0.006	6.499	-0.128	-0.128	0.000	0.000	0.000	0.000
39	A	10	ALA	0	0.029	0.017	9.794	0.081	0.081	0.000	0.000	0.000	0.000
40	A	11	TRP	0	-0.009	-0.005	12.239	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	12	THR	0	-0.008	-0.012	13.406	0.063	0.063	0.000	0.000	0.000	0.000
42	A	13	PRO	0	-0.011	0.007	14.056	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	14	LEU	0	0.043	0.014	17.019	0.019	0.019	0.000	0.000	0.000	0.000
44	A	15	GLU	-1	-0.828	-0.913	20.302	0.054	0.054	0.000	0.000	0.000	0.000
45	A	16	PRO	0	0.024	0.002	21.431	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	17	LYS	1	0.984	0.981	24.703	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	18	LEU	0	0.019	0.003	22.621	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	19	ILE	0	0.031	0.016	23.937	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	20	THR	0	-0.084	-0.046	27.295	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	21	ARG	1	0.970	1.002	28.002	-0.085	-0.085	0.000	0.000	0.000	0.000
51	A	22	LEU	0	0.034	0.046	28.793	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	23	ALA	0	0.015	0.003	31.094	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	24	ASP	-1	-0.934	-0.974	33.456	0.036	0.036	0.000	0.000	0.000	0.000
54	A	25	THR	0	-0.101	-0.060	33.204	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	26	VAL	0	-0.029	-0.027	33.843	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	27	ARG	1	0.896	0.956	36.561	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	28	THR	0	-0.037	-0.037	38.601	0.000	0.000	0.000	0.000	0.000	0.000
58	A	29	LYS	1	0.853	0.941	38.437	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	30	GLY	0	0.047	0.046	40.439	0.001	0.001	0.000	0.000	0.000	0.000
60	A	31	LEU	0	0.045	0.021	36.754	0.002	0.002	0.000	0.000	0.000	0.000
61	A	32	ARG	1	0.893	0.971	38.591	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	33	SER	0	-0.028	-0.001	39.258	0.003	0.003	0.000	0.000	0.000	0.000
63	A	34	PRO	0	0.064	0.006	38.080	0.003	0.003	0.000	0.000	0.000	0.000
64	A	35	ILE	0	0.011	0.014	35.149	0.005	0.005	0.000	0.000	0.000	0.000
65	A	36	THR	0	0.036	0.027	34.178	0.006	0.006	0.000	0.000	0.000	0.000
66	A	37	MET	0	-0.023	0.013	32.634	0.002	0.002	0.000	0.000	0.000	0.000
67	A	38	ALA	0	0.013	0.002	32.107	0.006	0.006	0.000	0.000	0.000	0.000
68	A	39	GLU	-1	-0.853	-0.943	29.373	0.086	0.086	0.000	0.000	0.000	0.000
69	A	40	VAL	0	-0.037	-0.015	28.429	0.006	0.006	0.000	0.000	0.000	0.000
70	A	41	GLU	-1	-0.879	-0.979	27.589	0.110	0.110	0.000	0.000	0.000	0.000
71	A	42	ALA	0	-0.011	0.010	25.888	0.011	0.011	0.000	0.000	0.000	0.000
72	A	43	LEU	0	-0.030	0.034	22.751	0.018	0.018	0.000	0.000	0.000	0.000
73	A	44	MET	0	-0.088	-0.030	23.183	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	45	SER	0	-0.005	-0.043	22.474	0.004	0.004	0.000	0.000	0.000	0.000
75	A	46	SER	0	-0.048	-0.020	17.524	0.032	0.032	0.000	0.000	0.000	0.000
76	A	47	PRO	0	-0.028	-0.022	17.032	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	48	LEU	0	0.044	0.023	17.944	0.008	0.008	0.000	0.000	0.000	0.000
78	A	49	LEU	0	0.011	0.013	16.405	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	50	PRO	0	0.011	0.002	20.147	0.001	0.001	0.000	0.000	0.000	0.000
80	A	51	HIS	0	0.015	-0.005	21.954	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	52	ASP	-1	-0.854	-0.926	19.619	0.052	0.052	0.000	0.000	0.000	0.000
82	A	53	VAL	0	-0.041	0.001	23.114	0.001	0.001	0.000	0.000	0.000	0.000
83	A	54	THR	0	0.000	0.003	25.556	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	55	ASN	0	-0.023	-0.022	25.330	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	56	LEU	0	-0.012	0.008	25.747	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	57	MET	0	0.009	-0.013	27.803	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	58	ARG	1	0.917	0.964	30.775	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	59	VAL	0	-0.066	-0.028	29.452	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	60	ILE	0	-0.029	-0.012	30.709	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	61	LEU	0	-0.012	0.002	33.688	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	62	GLY	0	0.027	0.036	35.883	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	63	PRO	0	-0.031	-0.049	37.931	0.000	0.000	0.000	0.000	0.000	0.000
93	A	64	ALA	0	0.033	0.010	39.479	0.000	0.000	0.000	0.000	0.000	0.000
94	A	65	PRO	0	0.055	0.029	38.638	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	66	TYR	0	0.018	0.018	31.184	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	67	ALA	0	0.027	0.021	36.234	0.001	0.001	0.000	0.000	0.000	0.000
97	A	68	LEU	0	0.057	0.033	38.337	0.000	0.000	0.000	0.000	0.000	0.000
98	A	69	TRP	0	-0.009	-0.002	29.272	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	70	MET	0	-0.041	-0.029	33.096	0.002	0.002	0.000	0.000	0.000	0.000
100	A	71	ASP	-1	-0.896	-0.949	35.025	0.017	0.017	0.000	0.000	0.000	0.000
101	A	72	ALA	0	-0.026	-0.021	36.460	0.001	0.001	0.000	0.000	0.000	0.000
102	A	73	TRP	0	-0.028	-0.033	26.787	0.000	0.000	0.000	0.000	0.000	0.000
103	A	74	GLY	0	0.010	0.001	32.432	0.002	0.002	0.000	0.000	0.000	0.000
104	A	75	VAL	0	0.020	0.013	34.175	0.000	0.000	0.000	0.000	0.000	0.000
105	A	76	GLN	0	-0.009	-0.019	32.305	0.004	0.004	0.000	0.000	0.000	0.000
106	A	77	LEU	0	-0.008	-0.007	27.827	0.002	0.002	0.000	0.000	0.000	0.000
107	A	78	GLN	0	-0.034	-0.022	31.394	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	79	THR	0	-0.056	-0.004	33.460	0.000	0.000	0.000	0.000	0.000	0.000
109	A	80	VAL	0	0.039	0.011	27.574	0.003	0.003	0.000	0.000	0.000	0.000
110	A	81	ILE	0	-0.020	-0.012	29.617	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	82	ALA	0	0.008	0.031	31.603	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	83	ALA	0	0.011	0.006	30.414	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	84	ALA	0	0.012	0.021	28.475	0.003	0.003	0.000	0.000	0.000	0.000
114	A	85	THR	0	-0.017	-0.031	29.427	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	86	ARG	1	0.751	0.863	32.350	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	87	ASP	-1	-0.710	-0.841	28.971	0.059	0.059	0.000	0.000	0.000	0.000
117	A	88	PRO	0	-0.081	-0.051	28.506	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	89	ARG	1	0.925	0.939	25.314	-0.057	-0.057	0.000	0.000	0.000	0.000
119	A	90	HIS	0	0.037	0.058	24.899	0.013	0.013	0.000	0.000	0.000	0.000
120	A	91	PRO	0	0.049	0.007	21.116	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	92	ALA	0	-0.027	-0.015	21.101	0.000	0.000	0.000	0.000	0.000	0.000
122	A	93	ASN	0	-0.035	-0.009	23.113	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	94	GLY	0	-0.007	-0.009	20.689	0.009	0.009	0.000	0.000	0.000	0.000
124	A	95	GLN	0	-0.043	-0.015	19.287	0.007	0.007	0.000	0.000	0.000	0.000
125	A	96	GLY	0	0.009	0.009	22.215	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	97	ARG	1	0.951	0.957	24.340	0.025	0.025	0.000	0.000	0.000	0.000
127	A	98	GLY	0	0.030	0.013	26.907	0.004	0.004	0.000	0.000	0.000	0.000
128	A	99	GLU	-1	-0.891	-0.918	20.908	-0.038	-0.038	0.000	0.000	0.000	0.000
129	A	100	ARG	1	0.925	0.959	24.140	0.001	0.001	0.000	0.000	0.000	0.000
130	A	101	THR	0	0.013	-0.001	24.185	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	102	ASN	0	0.039	0.030	26.421	0.000	0.000	0.000	0.000	0.000	0.000
132	A	103	LEU	0	0.085	0.024	28.251	0.001	0.001	0.000	0.000	0.000	0.000
133	A	104	ASN	0	0.060	0.004	29.325	0.004	0.004	0.000	0.000	0.000	0.000
134	A	105	ARG	1	0.713	0.843	20.601	0.015	0.015	0.000	0.000	0.000	0.000
135	A	106	LEU	0	0.023	0.012	24.636	0.001	0.001	0.000	0.000	0.000	0.000
136	A	107	LYS	1	0.967	0.990	25.851	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	108	GLY	0	-0.003	-0.002	24.466	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	109	LEU	0	-0.038	-0.042	25.272	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	110	ALA	0	-0.040	-0.026	25.159	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	111	ASP	-1	-0.865	-0.938	26.324	-0.070	-0.070	0.000	0.000	0.000	0.000
141	A	112	GLY	0	0.046	0.030	23.865	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	113	MET	0	-0.092	-0.018	21.532	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	114	VAL	0	0.036	0.031	23.743	0.005	0.005	0.000	0.000	0.000	0.000
144	A	115	GLY	0	-0.007	-0.001	26.315	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	116	ASN	0	-0.029	-0.017	20.936	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	117	PRO	0	0.040	0.019	19.445	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	118	GLN	0	0.065	0.034	14.624	0.034	0.034	0.000	0.000	0.000	0.000
148	A	119	GLY	0	0.008	-0.001	16.587	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	120	GLN	0	-0.020	-0.039	18.451	0.012	0.012	0.000	0.000	0.000	0.000
150	A	121	ALA	0	-0.006	0.001	13.761	0.014	0.014	0.000	0.000	0.000	0.000
151	A	122	ALA	0	-0.027	0.000	14.002	0.003	0.003	0.000	0.000	0.000	0.000
152	A	123	LEU	0	-0.042	-0.017	15.049	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	124	LEU	0	-0.071	-0.029	18.026	0.011	0.011	0.000	0.000	0.000	0.000
154	A	125	ARG	1	0.938	0.965	16.528	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	126	PRO	0	0.068	0.016	14.028	0.006	0.006	0.000	0.000	0.000	0.000
156	A	127	GLY	0	0.019	0.008	16.692	0.004	0.004	0.000	0.000	0.000	0.000
157	A	128	GLU	-1	-0.753	-0.848	20.046	0.009	0.009	0.000	0.000	0.000	0.000
158	A	129	LEU	0	0.024	0.027	15.893	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	130	VAL	0	0.016	0.021	19.381	0.001	0.001	0.000	0.000	0.000	0.000
160	A	131	ALA	0	-0.006	0.006	21.757	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	132	ILE	0	-0.013	0.001	21.854	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	133	THR	0	0.055	0.008	21.881	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	134	ALA	0	0.031	0.033	24.461	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	135	SER	0	-0.015	-0.028	26.952	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	136	ALA	0	-0.025	-0.005	27.036	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	137	LEU	0	0.064	0.019	27.267	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	138	GLN	0	-0.047	-0.026	29.764	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	139	ALA	0	0.017	0.009	32.615	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	140	PHE	0	0.025	0.010	32.032	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	141	ARG	1	0.896	0.953	30.865	-0.092	-0.092	0.000	0.000	0.000	0.000
171	A	142	GLU	-1	-0.941	-0.976	36.032	0.045	0.045	0.000	0.000	0.000	0.000
172	A	143	VAL	0	-0.020	-0.017	37.136	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	144	ALA	0	-0.006	0.006	37.045	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	145	ARG	1	0.874	0.920	39.053	-0.049	-0.049	0.000	0.000	0.000	0.000
175	A	146	LEU	0	-0.110	-0.042	41.641	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	147	ALA	-1	-0.866	-0.940	42.247	0.032	0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-28:GLY )