FMO DATABASE

FMODB ID: LZ2Z9

Calculation Name: 2WST-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WST

Chain ID: A

ChEMBL ID:

UniProt ID: Q83467

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	176
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1729699.48179
FMO2-HF: Nuclear repulsion	1663268.296289
FMO2-HF: Total energy	-66431.185501
FMO2-MP2: Total energy	-66624.632291

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:116:LEU)

Summations of interaction energy for fragment #1(A:116:LEU)

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.
-3.746	0.534	0.834	-1.582	-3.533	-0.005

Interaction energy analysis for fragmet #1(A:116:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.025

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	118	TYR	0	-0.026	-0.014	2.629	-3.381	0.218	0.824	-1.415	-3.008	-0.004
4	A	119	PRO	0	0.022	0.027	4.877	0.250	0.338	-0.001	-0.006	-0.081	0.000
5	A	120	THR	0	0.017	-0.009	8.368	-0.110	-0.110	0.000	0.000	0.000	0.000
6	A	121	LEU	0	-0.029	0.003	11.541	0.074	0.074	0.000	0.000	0.000	0.000
7	A	122	TRP	0	0.019	-0.001	14.335	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	123	THR	0	0.024	0.018	17.888	0.007	0.007	0.000	0.000	0.000	0.000
9	A	124	GLY	0	0.020	0.014	20.317	0.018	0.018	0.000	0.000	0.000	0.000
10	A	125	PRO	0	-0.031	-0.009	21.741	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	126	ALA	0	-0.050	-0.048	23.274	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	127	PRO	0	-0.050	0.003	24.908	0.008	0.008	0.000	0.000	0.000	0.000
13	A	128	GLU	-1	-0.899	-0.953	27.283	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	129	ALA	0	-0.037	-0.025	29.777	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	130	ASN	0	-0.025	-0.014	25.865	0.002	0.002	0.000	0.000	0.000	0.000
16	A	131	VAL	0	0.018	0.003	27.702	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	132	THR	0	-0.008	0.007	30.222	0.005	0.005	0.000	0.000	0.000	0.000
18	A	133	PHE	0	0.033	0.032	32.166	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	134	SER	0	0.014	-0.019	34.432	0.004	0.004	0.000	0.000	0.000	0.000
20	A	135	GLY	0	-0.006	0.000	35.823	0.002	0.002	0.000	0.000	0.000	0.000
21	A	136	GLU	-1	-0.798	-0.858	37.151	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	137	ASN	0	-0.043	-0.023	37.786	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	138	SER	0	0.000	-0.012	36.966	0.001	0.001	0.000	0.000	0.000	0.000
24	A	139	PRO	0	-0.018	-0.010	32.581	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	140	SER	0	-0.006	-0.005	34.566	0.002	0.002	0.000	0.000	0.000	0.000
26	A	141	GLY	0	0.039	0.004	32.828	0.001	0.001	0.000	0.000	0.000	0.000
27	A	142	ILE	0	-0.043	-0.014	28.531	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	143	LEU	0	-0.011	-0.007	23.925	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	144	ARG	1	0.972	0.982	24.099	0.075	0.075	0.000	0.000	0.000	0.000
30	A	145	LEU	0	0.033	0.007	19.164	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	146	CYS	0	-0.028	-0.027	16.045	0.008	0.008	0.000	0.000	0.000	0.000
32	A	147	LEU	0	-0.005	0.019	13.589	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	148	SER	0	0.041	0.015	11.031	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	149	ARG	1	0.828	0.887	5.624	1.168	1.168	0.000	0.000	0.000	0.000
35	A	150	THR	0	-0.003	0.014	7.455	-0.076	-0.076	0.000	0.000	0.000	0.000
36	A	151	GLY	0	0.021	0.011	6.428	0.206	0.206	0.000	0.000	0.000	0.000
37	A	152	GLY	0	0.036	0.014	6.430	-0.116	-0.116	0.000	0.000	0.000	0.000
38	A	153	THR	0	-0.022	-0.004	8.607	0.093	0.093	0.000	0.000	0.000	0.000
39	A	154	VAL	0	-0.001	0.007	10.309	-0.121	-0.121	0.000	0.000	0.000	0.000
40	A	155	ILE	0	-0.038	-0.026	12.291	0.074	0.074	0.000	0.000	0.000	0.000
41	A	156	GLY	0	0.035	0.011	14.965	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	157	THR	0	-0.046	-0.031	17.618	0.014	0.014	0.000	0.000	0.000	0.000
43	A	158	LEU	0	-0.010	-0.012	20.510	0.000	0.000	0.000	0.000	0.000	0.000
44	A	159	SER	0	-0.013	0.009	23.528	0.007	0.007	0.000	0.000	0.000	0.000
45	A	160	VAL	0	0.010	-0.001	26.872	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	161	GLN	0	0.041	0.029	29.490	0.003	0.003	0.000	0.000	0.000	0.000
47	A	162	GLY	0	-0.008	0.000	32.596	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	163	SER	0	-0.052	-0.023	35.128	0.003	0.003	0.000	0.000	0.000	0.000
49	A	164	LEU	0	-0.016	0.002	37.370	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	165	THR	0	-0.084	-0.058	40.580	0.003	0.003	0.000	0.000	0.000	0.000
51	A	166	ASN	0	-0.027	-0.005	43.118	0.002	0.002	0.000	0.000	0.000	0.000
52	A	167	PRO	0	0.012	-0.007	43.762	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	168	SER	0	0.003	0.003	41.121	0.001	0.001	0.000	0.000	0.000	0.000
54	A	169	THR	0	-0.003	-0.003	43.389	0.000	0.000	0.000	0.000	0.000	0.000
55	A	170	GLY	0	-0.018	-0.019	41.861	0.000	0.000	0.000	0.000	0.000	0.000
56	A	171	GLN	0	0.035	0.017	40.455	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	172	THR	0	-0.027	-0.013	35.406	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	173	LEU	0	0.039	0.020	34.277	0.004	0.004	0.000	0.000	0.000	0.000
59	A	174	GLY	0	0.006	0.011	31.406	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	175	MET	0	-0.062	-0.025	27.131	0.008	0.008	0.000	0.000	0.000	0.000
61	A	176	ASN	0	0.001	-0.019	26.076	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	177	LEU	0	-0.001	0.005	21.229	0.007	0.007	0.000	0.000	0.000	0.000
63	A	178	TYR	0	0.030	0.000	21.908	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	179	PHE	0	0.035	0.014	17.213	0.005	0.005	0.000	0.000	0.000	0.000
65	A	180	ASP	-1	-0.759	-0.862	16.857	-0.163	-0.163	0.000	0.000	0.000	0.000
66	A	181	ALA	0	0.008	-0.022	15.095	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	182	ASP	-1	-0.906	-0.955	12.534	-0.225	-0.225	0.000	0.000	0.000	0.000
68	A	183	GLY	0	-0.007	-0.003	12.756	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	184	ASN	0	-0.045	-0.036	14.509	0.010	0.010	0.000	0.000	0.000	0.000
70	A	185	VAL	0	-0.017	0.002	17.563	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	186	LEU	0	0.014	0.004	20.738	0.016	0.016	0.000	0.000	0.000	0.000
72	A	187	SER	0	-0.013	-0.030	23.464	0.001	0.001	0.000	0.000	0.000	0.000
73	A	188	GLU	-1	-0.845	-0.897	26.980	-0.087	-0.087	0.000	0.000	0.000	0.000
74	A	189	SER	0	-0.033	-0.010	24.375	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	190	ASN	0	0.000	-0.002	26.718	0.001	0.001	0.000	0.000	0.000	0.000
76	A	191	LEU	0	-0.018	0.019	22.450	0.004	0.004	0.000	0.000	0.000	0.000
77	A	192	VAL	0	0.033	0.007	26.273	0.000	0.000	0.000	0.000	0.000	0.000
78	A	193	ARG	1	0.997	0.974	23.303	0.061	0.061	0.000	0.000	0.000	0.000
79	A	194	GLY	0	-0.056	-0.022	23.089	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	195	SER	0	-0.021	-0.008	24.007	0.007	0.007	0.000	0.000	0.000	0.000
81	A	196	TRP	0	0.006	-0.006	16.050	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	197	GLY	0	0.046	0.021	17.127	0.011	0.011	0.000	0.000	0.000	0.000
83	A	198	MET	0	0.004	0.023	9.941	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	199	LYS	1	0.830	0.917	13.972	0.113	0.113	0.000	0.000	0.000	0.000
85	A	200	ASP	-1	-0.881	-0.932	14.100	0.106	0.106	0.000	0.000	0.000	0.000
86	A	201	GLN	0	-0.007	-0.002	16.440	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	202	ASP	-1	-0.880	-0.936	18.743	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	203	THR	0	-0.076	-0.049	19.730	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	204	LEU	0	0.011	0.007	18.858	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	205	VAL	0	0.004	0.002	15.807	0.018	0.018	0.000	0.000	0.000	0.000
91	A	206	THR	0	0.009	-0.015	16.893	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	207	PRO	0	-0.044	-0.001	16.722	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	208	ILE	0	0.016	0.003	12.277	0.008	0.008	0.000	0.000	0.000	0.000
94	A	209	ALA	0	0.008	-0.007	10.490	0.007	0.007	0.000	0.000	0.000	0.000
95	A	210	ASN	0	-0.055	-0.038	5.980	-0.064	-0.064	0.000	0.000	0.000	0.000
96	A	211	GLY	0	0.091	0.041	7.678	-0.152	-0.152	0.000	0.000	0.000	0.000
97	A	212	GLN	0	0.062	0.030	7.322	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	213	TYR	0	-0.059	-0.017	3.714	-0.820	-0.227	0.011	-0.161	-0.444	-0.001
99	A	214	LEU	0	0.002	0.010	7.316	-0.052	-0.052	0.000	0.000	0.000	0.000
100	A	215	MET	0	-0.029	0.023	10.465	0.097	0.097	0.000	0.000	0.000	0.000
101	A	216	PRO	0	0.010	-0.008	11.991	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	217	ASN	0	-0.025	-0.012	11.304	0.069	0.069	0.000	0.000	0.000	0.000
103	A	218	LEU	0	0.042	0.005	13.611	0.036	0.036	0.000	0.000	0.000	0.000
104	A	219	THR	0	-0.072	-0.028	15.334	0.031	0.031	0.000	0.000	0.000	0.000
105	A	220	ALA	0	-0.056	-0.019	16.148	0.018	0.018	0.000	0.000	0.000	0.000
106	A	221	TYR	0	-0.002	0.001	15.623	0.004	0.004	0.000	0.000	0.000	0.000
107	A	222	PRO	0	0.029	0.028	19.202	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	223	ARG	1	0.871	0.914	19.588	0.163	0.163	0.000	0.000	0.000	0.000
109	A	224	LEU	0	-0.064	-0.020	22.202	0.010	0.010	0.000	0.000	0.000	0.000
110	A	225	ILE	0	-0.015	0.004	24.994	0.011	0.011	0.000	0.000	0.000	0.000
111	A	226	GLN	0	-0.030	-0.039	26.067	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	227	THR	0	-0.035	-0.022	28.503	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	228	LEU	0	0.014	0.025	24.413	0.003	0.003	0.000	0.000	0.000	0.000
114	A	229	THR	0	0.051	0.004	26.440	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	230	SER	0	-0.020	-0.010	22.847	0.000	0.000	0.000	0.000	0.000	0.000
116	A	231	SER	0	0.006	0.007	21.855	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	232	TYR	0	-0.029	-0.008	22.779	0.000	0.000	0.000	0.000	0.000	0.000
118	A	233	ILE	0	-0.023	-0.004	19.876	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	234	TYR	0	-0.017	-0.013	24.536	0.008	0.008	0.000	0.000	0.000	0.000
120	A	235	THR	0	-0.008	-0.009	25.767	0.000	0.000	0.000	0.000	0.000	0.000
121	A	236	GLN	0	-0.050	-0.038	28.389	0.008	0.008	0.000	0.000	0.000	0.000
122	A	237	ALA	0	-0.012	0.020	30.055	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	238	HIS	0	-0.045	-0.037	31.464	0.008	0.008	0.000	0.000	0.000	0.000
124	A	239	LEU	0	-0.043	-0.025	33.877	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	240	ASP	-1	-0.813	-0.910	36.462	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	241	HIS	0	-0.059	-0.026	37.940	0.005	0.005	0.000	0.000	0.000	0.000
127	A	242	ASN	0	-0.073	-0.055	41.294	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	243	ASN	0	0.026	0.014	38.152	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	244	SER	0	-0.017	0.011	39.931	0.000	0.000	0.000	0.000	0.000	0.000
130	A	245	VAL	0	0.033	0.014	35.603	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	246	VAL	0	-0.020	-0.014	32.885	0.003	0.003	0.000	0.000	0.000	0.000
132	A	247	ASP	-1	-0.858	-0.921	32.860	-0.095	-0.095	0.000	0.000	0.000	0.000
133	A	248	ILE	0	-0.019	-0.015	27.111	0.000	0.000	0.000	0.000	0.000	0.000
134	A	249	LYS	1	0.917	0.964	27.773	0.115	0.115	0.000	0.000	0.000	0.000
135	A	250	ILE	0	-0.017	-0.009	21.501	0.003	0.003	0.000	0.000	0.000	0.000
136	A	251	GLY	0	0.037	0.006	24.095	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	252	LEU	0	-0.041	-0.014	18.097	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	253	ASN	0	-0.006	-0.029	16.651	0.007	0.007	0.000	0.000	0.000	0.000
139	A	254	THR	0	0.014	0.000	20.957	0.008	0.008	0.000	0.000	0.000	0.000
140	A	255	ASP	-1	-0.825	-0.867	24.640	-0.115	-0.115	0.000	0.000	0.000	0.000
141	A	256	LEU	0	-0.028	-0.023	21.495	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	257	ARG	1	0.852	0.917	25.414	0.091	0.091	0.000	0.000	0.000	0.000
143	A	258	PRO	0	0.019	-0.007	25.569	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	259	THR	0	-0.004	-0.013	24.418	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	260	ALA	0	-0.026	0.013	22.084	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	261	ALA	0	-0.028	0.010	17.321	0.004	0.004	0.000	0.000	0.000	0.000
147	A	262	TYR	0	0.006	-0.008	12.830	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	263	GLY	0	0.000	-0.003	18.197	0.019	0.019	0.000	0.000	0.000	0.000
149	A	264	LEU	0	-0.032	0.006	17.461	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	265	SER	0	-0.033	-0.028	21.241	0.009	0.009	0.000	0.000	0.000	0.000
151	A	266	PHE	0	0.039	0.021	21.441	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	267	THR	0	-0.034	-0.020	26.881	0.010	0.010	0.000	0.000	0.000	0.000
153	A	268	MET	0	-0.004	-0.006	30.482	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	269	THR	0	-0.007	0.000	32.839	0.006	0.006	0.000	0.000	0.000	0.000
155	A	270	PHE	0	0.051	0.020	35.927	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	271	THR	0	0.008	0.001	38.674	0.002	0.002	0.000	0.000	0.000	0.000
157	A	272	ASN	0	-0.013	-0.014	41.278	0.001	0.001	0.000	0.000	0.000	0.000
158	A	273	SER	0	-0.024	-0.006	42.486	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	274	PRO	0	-0.016	0.007	39.195	0.001	0.001	0.000	0.000	0.000	0.000
160	A	275	PRO	0	-0.015	0.004	39.482	0.003	0.003	0.000	0.000	0.000	0.000
161	A	276	THR	0	0.006	0.003	40.996	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	277	SER	0	0.013	-0.002	39.641	0.000	0.000	0.000	0.000	0.000	0.000
163	A	278	PHE	0	-0.010	-0.004	33.508	0.000	0.000	0.000	0.000	0.000	0.000
164	A	279	GLY	0	0.007	-0.004	33.992	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	280	THR	0	-0.029	-0.010	29.645	0.001	0.001	0.000	0.000	0.000	0.000
166	A	281	ASP	-1	-0.811	-0.889	30.640	-0.093	-0.093	0.000	0.000	0.000	0.000
167	A	282	LEU	0	-0.048	-0.027	23.377	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	283	VAL	0	0.040	0.023	24.875	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	284	GLN	0	-0.008	-0.009	20.531	0.003	0.003	0.000	0.000	0.000	0.000
170	A	285	PHE	0	-0.013	-0.015	19.057	0.008	0.008	0.000	0.000	0.000	0.000
171	A	286	GLY	0	0.028	0.026	16.732	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	287	TYR	0	-0.055	-0.045	13.707	0.051	0.051	0.000	0.000	0.000	0.000
173	A	288	LEU	0	0.016	0.011	12.617	-0.062	-0.062	0.000	0.000	0.000	0.000
174	A	289	GLY	0	0.075	0.026	9.548	0.043	0.043	0.000	0.000	0.000	0.000
175	A	290	GLN	0	0.013	0.005	9.802	0.046	0.046	0.000	0.000	0.000	0.000
176	A	291	ASP	-1	-0.893	-0.934	5.088	-0.661	-0.661	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:116:LEU)