FMO DATABASE

FMODB ID: 63JQZ

Calculation Name: 2W1T-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W1T

Chain ID: A

ChEMBL ID:

UniProt ID: P37554

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	177
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1714800.042217
FMO2-HF: Nuclear repulsion	1646366.909271
FMO2-HF: Total energy	-68433.132947
FMO2-MP2: Total energy	-68631.848534

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
1.207	2.046	-0.006	-0.388	-0.445	-0.001

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.003

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	4	THR	0	-0.003	0.011	3.820	0.964	1.803	-0.006	-0.388	-0.445	-0.001
4	A	5	GLY	0	0.026	0.013	6.686	0.273	0.273	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.021	0.001	8.774	0.252	0.252	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.010	0.000	11.190	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.884	0.949	13.768	0.298	0.298	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.960	0.972	16.403	0.186	0.186	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.001	0.020	19.414	0.002	0.002	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.852	-0.918	20.777	-0.112	-0.112	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.907	-0.959	24.309	-0.094	-0.094	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.001	-0.024	26.964	0.005	0.005	0.000	0.000	0.000	0.000
13	A	14	GLY	0	-0.027	-0.006	23.386	0.003	0.003	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.912	0.963	21.770	0.089	0.089	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.027	0.015	15.927	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.032	-0.013	17.533	0.016	0.016	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.085	0.032	12.917	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	19	PRO	0	-0.002	0.000	12.257	0.051	0.051	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.953	0.948	14.435	0.093	0.093	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.886	-0.935	11.935	-0.141	-0.141	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.064	0.024	9.023	0.042	0.042	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.928	0.955	11.932	0.118	0.118	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.952	0.988	14.985	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.041	-0.009	10.641	0.026	0.026	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.019	0.015	9.922	0.042	0.042	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.915	0.963	13.894	-0.112	-0.112	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.032	0.001	13.841	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.775	0.865	18.170	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.958	-0.986	21.679	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.009	0.005	23.871	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.818	-0.884	20.731	0.017	0.017	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.028	0.029	21.877	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.047	-0.049	16.271	0.007	0.007	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.888	-0.943	18.268	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.046	-0.038	16.993	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.000	0.001	15.278	0.018	0.018	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.002	-0.007	15.807	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.870	-0.929	11.191	-0.069	-0.069	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.883	0.931	14.471	0.013	0.013	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.965	-0.991	11.217	-0.332	-0.332	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.023	-0.001	13.848	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.946	-0.957	9.394	-0.499	-0.499	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.022	-0.016	12.507	0.071	0.071	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.029	-0.008	10.595	-0.051	-0.051	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.015	-0.018	11.964	0.020	0.020	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.929	0.973	12.339	-0.064	-0.064	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.830	0.917	14.577	-0.066	-0.066	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.004	0.004	17.280	0.008	0.008	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.055	-0.039	20.549	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.063	0.012	22.791	0.005	0.005	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.070	0.009	26.283	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.058	-0.030	23.021	0.006	0.006	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.909	-0.937	22.879	0.045	0.045	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.023	-0.018	25.474	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.057	-0.038	27.521	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.936	-0.964	28.508	0.059	0.059	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.006	0.005	32.127	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.013	-0.003	30.907	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.850	0.910	32.217	-0.053	-0.053	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.824	-0.925	33.795	0.042	0.042	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.034	-0.026	36.345	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.024	-0.025	35.182	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.808	-0.894	37.214	0.046	0.046	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.021	0.024	39.308	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.026	-0.022	38.943	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.055	-0.012	40.497	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.904	-0.955	42.417	0.033	0.033	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.075	-0.045	45.081	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.107	-0.055	43.806	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.001	0.020	45.211	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	HIS	0	-0.020	-0.007	42.628	0.002	0.002	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.053	-0.022	37.819	0.002	0.002	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.011	0.000	36.331	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.064	-0.036	31.851	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.039	0.031	30.485	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	CYS	0	-0.054	-0.006	27.255	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.680	-0.794	23.053	0.071	0.071	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.888	0.900	23.454	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.949	-0.980	19.874	0.080	0.080	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.007	-0.006	21.125	0.006	0.006	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.046	-0.062	23.906	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.007	-0.001	24.799	0.009	0.009	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.005	0.010	27.223	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.047	-0.026	30.472	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.005	-0.006	33.159	0.002	0.002	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.073	0.054	36.877	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.029	-0.022	35.860	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.032	-0.018	33.727	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	LYS	1	1.013	0.983	30.570	-0.061	-0.061	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.906	0.972	29.136	-0.071	-0.071	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.882	-0.950	28.860	0.082	0.082	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.045	-0.061	29.013	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.031	-0.012	26.383	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.027	-0.023	22.007	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.859	0.956	22.316	-0.093	-0.093	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.002	-0.011	20.951	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.039	0.029	23.592	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.020	-0.034	25.956	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.852	-0.944	27.222	0.045	0.045	0.000	0.000	0.000	0.000
100	A	101	MET	0	-0.064	-0.021	29.085	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.066	0.022	29.554	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.857	-0.911	25.068	0.048	0.048	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.944	0.973	28.945	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.002	0.011	31.951	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.044	-0.017	27.837	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.890	-0.931	29.348	0.014	0.014	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.092	-0.062	31.981	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.852	0.932	32.072	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.047	-0.018	35.965	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.075	-0.057	38.425	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.002	0.005	38.562	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.001	0.000	41.191	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.936	-0.941	41.163	0.022	0.022	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.034	-0.046	43.874	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.873	-0.951	46.135	0.023	0.023	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.022	0.009	43.775	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.900	0.966	42.286	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.049	-0.032	38.769	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.022	0.032	35.766	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.058	0.022	30.590	0.006	0.006	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.003	0.038	31.994	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.044	0.032	26.538	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.057	-0.038	23.639	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.026	-0.005	26.596	0.008	0.008	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.073	-0.037	28.698	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.867	-0.917	31.277	0.048	0.048	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.834	-0.918	33.559	0.060	0.060	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.942	-0.975	37.099	0.041	0.041	0.000	0.000	0.000	0.000
129	A	130	MET	0	-0.029	-0.030	37.563	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.111	-0.026	41.770	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	SER	0	0.059	0.042	43.699	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	TYR	0	0.012	-0.017	38.000	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.023	-0.026	40.356	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.013	-0.006	34.725	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.058	0.023	37.020	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.032	-0.012	33.821	0.003	0.003	0.000	0.000	0.000	0.000
137	A	138	ILE	0	0.002	0.012	31.628	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.053	-0.023	31.999	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.035	0.037	31.559	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.016	-0.008	31.555	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.042	-0.019	33.120	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.879	-0.957	27.757	0.004	0.004	0.000	0.000	0.000	0.000
143	A	144	PRO	0	-0.068	-0.024	29.684	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.025	0.017	27.285	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.013	-0.023	27.443	0.006	0.006	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.045	-0.027	29.207	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.017	0.023	32.141	0.004	0.004	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.010	-0.006	33.452	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.019	0.031	36.197	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.012	-0.020	35.958	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.072	0.033	40.409	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.843	0.911	37.245	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.972	-0.997	43.477	0.032	0.032	0.000	0.000	0.000	0.000
154	A	155	GLN	0	0.008	0.016	46.553	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.026	-0.011	46.796	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	MET	0	-0.058	0.005	43.621	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.053	-0.001	46.982	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.863	-0.948	47.746	0.016	0.016	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.058	-0.003	48.243	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.755	-0.891	44.155	0.024	0.024	0.000	0.000	0.000	0.000
161	A	162	HIS	0	-0.018	-0.019	43.172	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.921	0.941	43.973	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.002	0.012	43.829	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.005	0.007	39.208	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.840	-0.887	39.663	0.015	0.015	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.083	-0.042	41.205	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.026	-0.005	38.270	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.016	0.001	36.380	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.023	0.010	36.825	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.056	-0.032	38.723	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.034	-0.007	33.742	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.013	0.004	34.028	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.911	0.958	34.717	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.071	-0.020	34.087	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	MET	0	-0.084	0.003	28.353	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.882	-0.959	32.317	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	NME	0	-0.041	-0.009	34.399	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )