FMO DATABASE

FMODB ID: MMK7Z

Calculation Name: 2W8M-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W8M

Chain ID: A

ChEMBL ID:

UniProt ID: Q6TRV5

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	180
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2012790.259037
FMO2-HF: Nuclear repulsion	1940998.717527
FMO2-HF: Total energy	-71791.54151
FMO2-MP2: Total energy	-72007.364042

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:18:ACE )

Summations of interaction energy for fragment #1(A:18: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.
1.302	2.103	-0.005	-0.341	-0.455	-0.001

Interaction energy analysis for fragmet #1(A:18:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.006

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	20	LEU	0	0.012	0.016	3.847	1.153	1.954	-0.005	-0.341	-0.455	-0.001
4	A	21	PRO	0	0.010	0.004	6.352	-0.057	-0.057	0.000	0.000	0.000	0.000
5	A	22	THR	0	0.030	0.013	10.012	0.116	0.116	0.000	0.000	0.000	0.000
6	A	23	VAL	0	0.034	0.004	12.490	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	24	GLY	0	0.022	0.018	15.400	0.016	0.016	0.000	0.000	0.000	0.000
8	A	25	LEU	0	0.076	0.042	9.642	0.006	0.006	0.000	0.000	0.000	0.000
9	A	26	GLY	0	-0.013	-0.008	13.773	0.024	0.024	0.000	0.000	0.000	0.000
10	A	27	ARG	1	0.925	0.964	15.839	0.215	0.215	0.000	0.000	0.000	0.000
11	A	28	GLU	-1	-0.860	-0.936	14.958	-0.408	-0.408	0.000	0.000	0.000	0.000
12	A	29	TYR	0	0.007	-0.001	11.251	0.072	0.072	0.000	0.000	0.000	0.000
13	A	30	LEU	0	-0.048	-0.001	17.621	0.036	0.036	0.000	0.000	0.000	0.000
14	A	31	VAL	0	-0.001	-0.009	20.847	0.029	0.029	0.000	0.000	0.000	0.000
15	A	32	LEU	0	0.019	0.012	18.102	0.023	0.023	0.000	0.000	0.000	0.000
16	A	33	GLY	0	0.040	0.013	21.212	0.020	0.020	0.000	0.000	0.000	0.000
17	A	34	LYS	1	0.941	0.965	22.764	0.148	0.148	0.000	0.000	0.000	0.000
18	A	35	LEU	0	0.008	0.008	24.481	0.017	0.017	0.000	0.000	0.000	0.000
19	A	36	LEU	0	0.044	0.019	22.015	0.016	0.016	0.000	0.000	0.000	0.000
20	A	37	ILE	0	0.005	0.021	26.272	0.016	0.016	0.000	0.000	0.000	0.000
21	A	38	SER	0	-0.070	-0.037	28.757	0.014	0.014	0.000	0.000	0.000	0.000
22	A	39	LEU	0	0.018	0.009	27.455	0.010	0.010	0.000	0.000	0.000	0.000
23	A	40	SER	0	0.015	-0.001	29.146	0.008	0.008	0.000	0.000	0.000	0.000
24	A	41	LYS	1	0.912	0.947	31.834	0.093	0.093	0.000	0.000	0.000	0.000
25	A	42	TRP	0	0.000	-0.014	32.591	0.006	0.006	0.000	0.000	0.000	0.000
26	A	43	ARG	1	0.932	0.990	34.643	0.070	0.070	0.000	0.000	0.000	0.000
27	A	44	ALA	0	-0.006	-0.004	36.077	0.004	0.004	0.000	0.000	0.000	0.000
28	A	45	LYS	1	0.886	0.937	37.166	0.072	0.072	0.000	0.000	0.000	0.000
29	A	46	GLY	0	0.061	0.051	39.856	0.003	0.003	0.000	0.000	0.000	0.000
30	A	47	LEU	0	-0.092	-0.033	38.058	0.000	0.000	0.000	0.000	0.000	0.000
31	A	48	ILE	0	-0.051	-0.036	35.557	0.000	0.000	0.000	0.000	0.000	0.000
32	A	49	ASP	-1	-0.857	-0.924	38.695	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	50	PHE	0	-0.055	-0.027	34.949	0.002	0.002	0.000	0.000	0.000	0.000
34	A	51	ASP	-1	-0.874	-0.943	33.299	-0.073	-0.073	0.000	0.000	0.000	0.000
35	A	52	VAL	0	-0.017	-0.019	29.644	0.001	0.001	0.000	0.000	0.000	0.000
36	A	53	TYR	0	-0.024	-0.026	27.841	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	54	LEU	0	0.013	0.003	22.802	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	55	NME	0	0.040	0.036	21.452	0.007	0.007	0.000	0.000	0.000	0.000
39	A	67	ACE	0	0.015	-0.004	37.002	0.000	0.000	0.000	0.000	0.000	0.000
40	A	68	TYR	0	-0.024	-0.022	34.753	0.000	0.000	0.000	0.000	0.000	0.000
41	A	69	GLU	-1	-0.891	-0.933	28.648	-0.073	-0.073	0.000	0.000	0.000	0.000
42	A	70	TYR	0	0.019	-0.006	32.140	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	71	TYR	0	-0.037	-0.026	29.977	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	72	LYS	1	1.013	1.023	26.457	0.067	0.067	0.000	0.000	0.000	0.000
45	A	73	GLY	0	-0.052	-0.020	26.316	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	74	LEU	0	-0.063	-0.044	25.987	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	75	GLU	-1	-0.934	-0.958	21.749	-0.130	-0.130	0.000	0.000	0.000	0.000
48	A	76	ASP	-1	-0.886	-0.939	18.471	-0.187	-0.187	0.000	0.000	0.000	0.000
49	A	77	LYS	1	0.854	0.951	19.709	0.115	0.115	0.000	0.000	0.000	0.000
50	A	78	TYR	0	-0.082	-0.055	21.730	0.002	0.002	0.000	0.000	0.000	0.000
51	A	79	ASP	-1	-0.782	-0.857	18.235	-0.295	-0.295	0.000	0.000	0.000	0.000
52	A	80	LEU	0	-0.025	-0.015	19.158	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	81	THR	0	0.005	0.009	21.865	0.020	0.020	0.000	0.000	0.000	0.000
54	A	82	LEU	0	-0.058	-0.023	24.801	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	83	TYR	0	0.063	0.012	24.491	0.007	0.007	0.000	0.000	0.000	0.000
56	A	84	ILE	0	-0.022	0.000	29.497	0.001	0.001	0.000	0.000	0.000	0.000
57	A	85	ARG	1	0.957	0.974	31.845	0.067	0.067	0.000	0.000	0.000	0.000
58	A	86	ALA	0	-0.026	0.010	34.730	0.002	0.002	0.000	0.000	0.000	0.000
59	A	87	LYS	1	0.962	0.955	36.767	0.041	0.041	0.000	0.000	0.000	0.000
60	A	88	ASP	-1	-0.888	-0.922	35.659	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	89	SER	0	-0.063	-0.028	33.100	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	90	TYR	0	0.015	-0.003	29.661	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	91	TYR	0	0.053	0.020	31.388	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	92	PRO	0	0.001	0.016	28.282	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	93	LEU	0	-0.035	-0.016	30.174	0.005	0.005	0.000	0.000	0.000	0.000
66	A	94	LEU	0	-0.040	-0.028	30.056	0.004	0.004	0.000	0.000	0.000	0.000
67	A	95	TRP	0	0.040	0.024	25.337	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	96	ILE	0	-0.033	-0.035	24.155	0.010	0.010	0.000	0.000	0.000	0.000
69	A	97	ASP	-1	-0.794	-0.903	21.979	-0.222	-0.222	0.000	0.000	0.000	0.000
70	A	98	ILE	0	-0.092	-0.053	19.420	0.025	0.025	0.000	0.000	0.000	0.000
71	A	99	THR	0	-0.002	-0.006	20.334	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	100	GLY	0	0.015	-0.003	19.254	0.012	0.012	0.000	0.000	0.000	0.000
73	A	101	SER	0	-0.031	-0.022	19.142	0.014	0.014	0.000	0.000	0.000	0.000
74	A	102	SER	0	-0.040	-0.026	21.260	0.005	0.005	0.000	0.000	0.000	0.000
75	A	103	TRP	0	-0.003	-0.008	23.749	0.000	0.000	0.000	0.000	0.000	0.000
76	A	104	THR	0	0.009	0.019	25.663	0.006	0.006	0.000	0.000	0.000	0.000
77	A	105	GLU	-1	-0.871	-0.930	23.918	-0.151	-0.151	0.000	0.000	0.000	0.000
78	A	106	GLU	-1	-0.977	-0.972	21.553	-0.163	-0.163	0.000	0.000	0.000	0.000
79	A	107	GLN	0	-0.040	-0.033	23.846	0.013	0.013	0.000	0.000	0.000	0.000
80	A	108	SER	0	0.006	-0.002	25.062	0.004	0.004	0.000	0.000	0.000	0.000
81	A	109	LYS	1	0.892	0.960	27.747	0.072	0.072	0.000	0.000	0.000	0.000
82	A	110	GLU	-1	-0.802	-0.894	31.167	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	111	ARG	1	0.829	0.887	31.882	0.053	0.053	0.000	0.000	0.000	0.000
84	A	112	TYR	0	0.018	0.010	34.548	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	113	GLY	0	0.009	-0.012	34.351	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	114	GLU	-1	-0.846	-0.876	34.368	-0.075	-0.075	0.000	0.000	0.000	0.000
87	A	115	SER	0	0.013	0.009	28.637	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	116	ILE	0	0.024	-0.006	29.295	0.003	0.003	0.000	0.000	0.000	0.000
89	A	117	TYR	0	0.044	0.019	24.995	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	118	ALA	0	0.017	0.022	24.756	0.010	0.010	0.000	0.000	0.000	0.000
91	A	119	ILE	0	-0.003	0.002	24.839	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	120	LEU	0	0.010	0.010	20.825	0.012	0.012	0.000	0.000	0.000	0.000
93	A	121	SER	0	0.042	0.009	25.441	0.002	0.002	0.000	0.000	0.000	0.000
94	A	122	VAL	0	0.053	0.024	24.640	0.003	0.003	0.000	0.000	0.000	0.000
95	A	123	LYS	1	0.838	0.912	20.052	0.214	0.214	0.000	0.000	0.000	0.000
96	A	124	VAL	0	0.009	0.005	26.246	0.004	0.004	0.000	0.000	0.000	0.000
97	A	125	GLU	-1	-0.937	-0.973	29.798	-0.074	-0.074	0.000	0.000	0.000	0.000
98	A	126	THR	0	-0.053	-0.027	26.563	0.006	0.006	0.000	0.000	0.000	0.000
99	A	127	ALA	0	0.043	0.021	29.323	0.004	0.004	0.000	0.000	0.000	0.000
100	A	128	LYS	1	0.933	0.967	31.157	0.065	0.065	0.000	0.000	0.000	0.000
101	A	129	LYS	1	0.915	0.972	29.992	0.077	0.077	0.000	0.000	0.000	0.000
102	A	130	TYR	0	-0.041	-0.032	29.269	0.003	0.003	0.000	0.000	0.000	0.000
103	A	131	ASP	-1	-0.921	-0.944	33.460	-0.059	-0.059	0.000	0.000	0.000	0.000
104	A	132	VAL	0	0.019	-0.005	31.242	0.001	0.001	0.000	0.000	0.000	0.000
105	A	133	LEU	0	0.000	0.003	33.032	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	134	GLY	0	-0.006	-0.011	33.979	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	135	ARG	1	0.842	0.928	32.619	0.078	0.078	0.000	0.000	0.000	0.000
108	A	136	VAL	0	0.021	0.032	27.700	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	137	PHE	0	-0.023	-0.031	28.645	0.007	0.007	0.000	0.000	0.000	0.000
110	A	138	PHE	0	0.029	0.022	25.272	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	139	ILE	0	-0.026	-0.032	25.169	0.015	0.015	0.000	0.000	0.000	0.000
112	A	140	HIS	0	0.073	0.043	24.575	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	141	TYR	0	-0.083	-0.064	24.942	0.010	0.010	0.000	0.000	0.000	0.000
114	A	142	ASN	0	0.008	0.009	26.736	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	143	ASP	-1	-0.831	-0.931	26.385	-0.132	-0.132	0.000	0.000	0.000	0.000
116	A	144	THR	0	-0.061	-0.033	29.380	0.007	0.007	0.000	0.000	0.000	0.000
117	A	145	GLU	-1	-0.953	-0.984	32.999	-0.075	-0.075	0.000	0.000	0.000	0.000
118	A	146	ASP	-1	-0.890	-0.893	30.977	-0.096	-0.096	0.000	0.000	0.000	0.000
119	A	147	LYS	1	0.892	0.940	31.154	0.082	0.082	0.000	0.000	0.000	0.000
120	A	148	LEU	0	-0.029	-0.009	26.133	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	149	LYS	1	0.833	0.917	29.206	0.099	0.099	0.000	0.000	0.000	0.000
122	A	150	CYS	0	-0.068	-0.032	29.238	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	151	ILE	0	0.031	0.017	30.241	0.010	0.010	0.000	0.000	0.000	0.000
124	A	152	SER	0	0.048	0.040	30.898	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	153	ALA	0	0.083	0.029	30.875	0.002	0.002	0.000	0.000	0.000	0.000
126	A	154	LEU	0	-0.030	-0.015	32.549	0.004	0.004	0.000	0.000	0.000	0.000
127	A	155	GLN	0	0.041	0.010	35.667	0.006	0.006	0.000	0.000	0.000	0.000
128	A	156	ILE	0	0.019	0.024	30.411	0.004	0.004	0.000	0.000	0.000	0.000
129	A	157	LEU	0	0.032	0.011	34.856	0.005	0.005	0.000	0.000	0.000	0.000
130	A	158	ASN	0	-0.075	-0.039	37.005	0.007	0.007	0.000	0.000	0.000	0.000
131	A	159	LEU	0	-0.010	-0.011	36.018	0.004	0.004	0.000	0.000	0.000	0.000
132	A	160	GLU	-1	-0.851	-0.921	36.771	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	161	ARG	1	0.909	0.954	38.918	0.058	0.058	0.000	0.000	0.000	0.000
134	A	162	GLN	0	-0.048	-0.019	42.154	0.002	0.002	0.000	0.000	0.000	0.000
135	A	163	ASN	0	-0.033	-0.015	41.516	0.000	0.000	0.000	0.000	0.000	0.000
136	A	164	LYS	1	0.947	0.986	40.034	0.055	0.055	0.000	0.000	0.000	0.000
137	A	165	ILE	0	-0.015	0.001	33.926	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	166	LYS	1	0.893	0.934	35.532	0.055	0.055	0.000	0.000	0.000	0.000
139	A	167	LYS	1	0.916	0.985	32.424	0.063	0.063	0.000	0.000	0.000	0.000
140	A	168	ASP	-1	-0.831	-0.912	31.558	-0.061	-0.061	0.000	0.000	0.000	0.000
141	A	169	LYS	1	0.869	0.936	29.091	0.055	0.055	0.000	0.000	0.000	0.000
142	A	170	PHE	0	0.026	0.021	28.264	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	171	GLU	-1	-0.749	-0.844	24.785	-0.130	-0.130	0.000	0.000	0.000	0.000
144	A	172	ARG	1	0.842	0.885	20.502	0.145	0.145	0.000	0.000	0.000	0.000
145	A	173	GLY	0	0.010	0.022	24.070	0.006	0.006	0.000	0.000	0.000	0.000
146	A	174	ALA	0	0.017	-0.005	26.795	0.004	0.004	0.000	0.000	0.000	0.000
147	A	175	LYS	1	0.888	0.929	21.336	0.095	0.095	0.000	0.000	0.000	0.000
148	A	176	SER	0	-0.025	-0.030	23.501	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	177	GLU	-1	-0.897	-0.938	25.752	-0.073	-0.073	0.000	0.000	0.000	0.000
150	A	178	TYR	0	0.009	-0.014	21.415	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	179	TYR	0	-0.010	-0.016	28.241	0.008	0.008	0.000	0.000	0.000	0.000
152	A	180	LEU	0	0.032	0.019	28.851	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	181	ILE	0	-0.034	-0.026	30.687	0.008	0.008	0.000	0.000	0.000	0.000
154	A	182	PRO	0	0.036	0.022	31.558	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	183	THR	0	0.067	0.017	31.439	0.001	0.001	0.000	0.000	0.000	0.000
156	A	184	SER	0	-0.070	-0.048	33.286	0.000	0.000	0.000	0.000	0.000	0.000
157	A	185	TYR	0	-0.041	-0.020	35.531	0.004	0.004	0.000	0.000	0.000	0.000
158	A	186	TRP	0	-0.043	-0.008	27.139	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	187	LYS	1	0.974	0.981	34.092	0.075	0.075	0.000	0.000	0.000	0.000
160	A	188	ASN	0	0.032	0.014	33.764	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	189	LEU	0	0.060	0.012	29.754	0.003	0.003	0.000	0.000	0.000	0.000
162	A	190	THR	0	-0.047	-0.031	33.892	0.000	0.000	0.000	0.000	0.000	0.000
163	A	191	GLU	-1	-0.889	-0.939	35.718	-0.070	-0.070	0.000	0.000	0.000	0.000
164	A	192	LEU	0	0.037	0.022	29.713	0.002	0.002	0.000	0.000	0.000	0.000
165	A	193	ARG	1	0.887	0.963	34.301	0.076	0.076	0.000	0.000	0.000	0.000
166	A	194	ILE	0	-0.014	-0.014	36.274	0.003	0.003	0.000	0.000	0.000	0.000
167	A	195	ALA	0	0.035	0.026	35.530	0.003	0.003	0.000	0.000	0.000	0.000
168	A	196	LEU	0	-0.022	-0.005	32.480	0.002	0.002	0.000	0.000	0.000	0.000
169	A	197	ARG	1	0.946	0.961	35.837	0.063	0.063	0.000	0.000	0.000	0.000
170	A	198	GLY	0	0.019	0.021	39.337	0.003	0.003	0.000	0.000	0.000	0.000
171	A	199	PHE	0	0.040	-0.006	36.727	0.002	0.002	0.000	0.000	0.000	0.000
172	A	200	TYR	0	-0.004	0.004	36.803	0.002	0.002	0.000	0.000	0.000	0.000
173	A	201	GLN	0	0.002	-0.005	38.668	0.001	0.001	0.000	0.000	0.000	0.000
174	A	202	SER	0	0.002	0.001	40.748	0.003	0.003	0.000	0.000	0.000	0.000
175	A	203	PHE	0	0.007	-0.006	37.256	0.002	0.002	0.000	0.000	0.000	0.000
176	A	204	LYS	1	0.921	0.959	40.342	0.047	0.047	0.000	0.000	0.000	0.000
177	A	205	GLU	-1	-0.978	-0.981	42.091	-0.039	-0.039	0.000	0.000	0.000	0.000
178	A	206	TYR	0	-0.060	-0.021	40.546	0.001	0.001	0.000	0.000	0.000	0.000
179	A	207	LEU	0	-0.083	-0.031	39.057	0.001	0.001	0.000	0.000	0.000	0.000
180	A	208	NME	0	0.030	0.029	43.292	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:ACE )