FMO DATABASE

FMODB ID: MMG7Z

Calculation Name: 2Y2C-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2Y2C

Chain ID: A

ChEMBL ID:

UniProt ID: P82974

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:

Apendix: None

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
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	181
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1947214.769745
FMO2-HF: Nuclear repulsion	1877288.87899
FMO2-HF: Total energy	-69925.890755
FMO2-MP2: Total energy	-70131.165078

3D Structure Molmil

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
27.64	-17.543	89.568	-35.428	-8.955	-0.064

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : -0.203

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	3	LEU	0	-0.089	-0.054	3.227	3.358	1.662	-0.181	3.159	-1.282	0.005
4	A	4	ASP	-1	-0.865	-0.917	6.316	0.380	0.380	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.940	-0.976	7.760	-0.043	-0.043	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.030	0.038	10.417	0.027	0.027	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.046	-0.039	7.800	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.013	-0.013	2.703	-0.664	-0.154	0.236	-0.268	-0.478	0.000
9	A	9	ALA	0	-0.013	-0.020	1.950	2.398	0.108	6.504	-2.269	-1.944	-0.006
10	A	10	GLU	-1	-0.919	-0.793	1.648	21.310	-17.069	82.773	-39.197	-5.196	-0.061
11	A	11	ALA	0	-0.073	0.001	3.004	1.395	-1.933	0.236	3.147	-0.055	-0.002
12	A	12	ARG	1	0.854	0.912	5.604	-0.144	-0.144	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.899	0.955	6.539	-0.685	-0.685	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.018	-0.006	10.933	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.020	-0.019	14.058	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.009	-0.021	15.757	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.012	-0.013	18.536	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.072	-0.028	20.997	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.006	0.002	17.773	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.781	-0.856	21.055	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	21	CYS	0	-0.010	-0.021	21.280	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.809	0.907	15.980	0.212	0.212	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.030	-0.019	22.683	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.917	-0.964	25.319	-0.091	-0.091	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.958	-0.958	22.678	-0.095	-0.095	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.834	-0.880	22.128	-0.152	-0.152	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.036	-0.032	18.407	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.011	0.003	15.674	0.013	0.013	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.024	-0.026	17.952	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.035	-0.009	19.178	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.003	0.022	13.905	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.018	-0.025	17.115	0.027	0.027	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.000	-0.007	16.480	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	HIS	1	0.839	0.921	17.993	0.143	0.143	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.099	-0.047	18.780	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.063	0.033	19.202	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.004	-0.007	21.246	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.044	0.014	23.013	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.054	-0.003	24.921	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.009	0.008	27.099	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.025	-0.012	26.897	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.974	-0.971	26.529	0.020	0.020	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.010	-0.025	21.399	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.004	-0.003	20.410	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.012	0.008	21.318	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.035	0.013	20.592	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	TRP	0	0.031	0.000	21.575	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.053	0.034	18.151	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.767	-0.868	16.519	0.095	0.095	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.006	0.018	18.973	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.015	-0.003	22.390	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.021	-0.009	17.171	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.048	-0.013	18.906	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.001	-0.002	21.339	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.070	-0.032	23.470	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.052	-0.013	25.359	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.809	-0.917	27.115	0.024	0.024	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.027	-0.022	30.440	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.023	-0.033	32.815	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.033	0.008	30.487	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	HIS	0	0.052	0.024	31.115	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.016	0.006	33.062	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.015	-0.023	28.502	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.012	-0.009	27.415	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.049	0.033	31.263	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.029	-0.011	34.090	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.013	-0.022	27.098	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.020	0.023	29.426	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.072	-0.023	30.685	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.066	-0.022	27.061	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.955	0.981	26.424	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.014	-0.004	23.054	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.002	-0.008	18.518	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.044	0.024	16.191	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.004	0.000	12.308	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	CYS	0	-0.019	-0.020	8.476	0.015	0.015	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.038	0.039	11.751	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.040	-0.007	10.208	0.013	0.013	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.858	0.904	12.484	-0.086	-0.086	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.847	0.905	14.649	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.871	-0.931	14.391	0.143	0.143	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.026	-0.019	12.051	0.024	0.024	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.844	-0.918	10.010	0.269	0.269	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.012	-0.003	6.327	-0.114	-0.114	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.002	0.016	8.270	0.167	0.167	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.020	-0.003	7.711	-0.130	-0.130	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.021	-0.035	10.370	0.062	0.062	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.037	-0.017	13.062	0.018	0.018	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.024	0.043	11.862	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.027	-0.021	7.350	0.031	0.031	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.830	-0.915	12.914	-0.160	-0.160	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.873	0.952	15.778	0.116	0.116	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.781	0.872	17.409	0.055	0.055	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.019	0.020	16.921	0.018	0.018	0.000	0.000	0.000	0.000
95	A	95	TRP	0	-0.111	-0.070	19.051	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	HIS	0	0.109	0.055	19.234	0.017	0.017	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.004	0.006	21.557	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.009	-0.004	23.855	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.003	-0.009	27.259	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.009	-0.005	27.026	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.013	-0.002	29.111	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.047	0.005	24.570	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.034	-0.019	27.421	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.015	0.016	30.265	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.795	0.883	25.559	0.125	0.125	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.916	-0.974	29.111	-0.068	-0.068	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.928	0.956	27.897	0.059	0.059	0.000	0.000	0.000	0.000
108	A	108	CYS	0	0.071	0.040	23.747	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.013	0.042	21.791	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.839	-0.918	21.388	-0.106	-0.106	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.024	0.026	21.284	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.032	-0.044	19.032	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.009	-0.005	12.443	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.005	0.011	15.872	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.017	-0.021	10.867	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.858	-0.956	14.332	-0.069	-0.069	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.015	-0.006	14.483	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.730	-0.852	16.547	0.046	0.046	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.002	-0.006	18.612	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.001	0.004	21.767	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.722	-0.846	24.670	-0.060	-0.060	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.048	-0.032	26.821	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.031	0.006	24.510	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.016	0.010	23.897	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.019	-0.019	18.577	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.020	-0.027	16.934	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.849	-0.939	17.417	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.005	0.006	13.443	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.004	-0.011	12.738	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.002	0.014	13.229	-0.055	-0.055	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.014	-0.007	11.798	-0.080	-0.080	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.025	0.014	6.960	-0.185	-0.185	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.015	0.009	8.659	-0.197	-0.197	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.002	0.008	10.672	-0.117	-0.117	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.005	0.019	6.345	-0.093	-0.093	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.014	0.000	5.829	-0.458	-0.458	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.005	-0.023	7.323	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.017	0.005	9.266	0.093	0.093	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.002	0.011	5.851	0.047	0.047	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.024	-0.016	7.801	0.246	0.246	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.013	0.002	10.502	0.147	0.147	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.025	-0.004	10.032	0.124	0.124	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.892	0.963	11.187	0.436	0.436	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.033	-0.032	12.604	0.121	0.121	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.074	0.044	15.524	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.011	-0.013	17.396	0.019	0.019	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.038	0.018	14.197	0.021	0.021	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.005	0.004	17.527	0.010	0.010	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.073	-0.032	18.397	0.025	0.025	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.070	-0.014	20.155	0.043	0.043	0.000	0.000	0.000	0.000
151	A	151	MET	0	0.019	0.011	17.108	-0.036	-0.036	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.025	-0.008	19.827	0.025	0.025	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.085	0.038	20.677	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	154	HIS	0	0.005	-0.036	22.451	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	CYS	0	-0.021	-0.011	23.894	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.060	-0.022	25.352	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.014	0.023	23.824	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.031	-0.021	27.586	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.062	0.043	29.447	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.940	-0.977	31.741	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.846	0.930	27.970	0.065	0.065	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.849	0.924	26.153	0.062	0.062	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.010	-0.034	28.381	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.808	-0.871	22.993	-0.086	-0.086	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.054	-0.041	20.924	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.098	0.057	23.059	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	PRO	0	-0.043	-0.039	25.493	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.025	0.005	24.659	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.042	-0.017	17.612	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.829	-0.924	21.949	-0.098	-0.098	0.000	0.000	0.000	0.000
171	A	171	TRP	0	0.037	-0.004	19.479	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.027	0.004	21.381	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.916	0.960	18.731	0.071	0.071	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.014	-0.015	13.659	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.960	0.964	17.047	0.149	0.149	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.029	0.003	18.927	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.041	-0.018	14.470	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.013	-0.007	14.153	-0.063	-0.063	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.086	-0.045	14.127	0.032	0.032	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.006	-0.001	12.944	0.046	0.046	0.000	0.000	0.000	0.000
181	A	181	NME	0	0.001	0.013	16.179	-0.004	-0.004	0.000	0.000	0.000	0.000

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