FMO DATABASE

FMODB ID: 6Y96Z

Calculation Name: 3NI7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NI7

Chain ID: A

ChEMBL ID:

UniProt ID: Q82XH4

Base Structure: X-ray

Registration Date: 2023-09-24

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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1955029.287008
FMO2-HF: Nuclear repulsion	1881649.01971
FMO2-HF: Total energy	-73380.267299
FMO2-MP2: Total energy	-73592.357799

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:6:ASP)

Summations of interaction energy for fragment #1(A:6:ASP)

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.
-16.502	-8.57	1.746	-4.181	-5.496	0.028

Interaction energy analysis for fragmet #1(A:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.871 / q_NPA : -0.957

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	8	MET	0	0.014	0.009	3.785	-6.797	-4.984	-0.011	-0.789	-1.012	0.003
4	A	9	ARG	1	0.942	0.975	2.728	-68.260	-63.703	1.682	-2.741	-3.499	0.029
5	A	10	ASP	-1	-0.809	-0.905	3.239	37.080	38.421	0.077	-0.643	-0.775	-0.004
6	A	11	ALA	0	0.032	0.022	5.110	-5.093	-5.029	-0.001	-0.003	-0.060	0.000
7	A	12	ILE	0	-0.011	0.007	7.678	-3.919	-3.919	0.000	0.000	0.000	0.000
8	A	13	VAL	0	-0.004	0.010	7.487	-3.305	-3.305	0.000	0.000	0.000	0.000
9	A	14	ASP	-1	-0.787	-0.874	8.978	23.755	23.755	0.000	0.000	0.000	0.000
10	A	15	THR	0	0.000	0.003	11.151	-2.748	-2.748	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.037	-0.031	12.589	-1.819	-1.819	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.035	-0.015	13.401	-1.809	-1.809	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.821	-0.890	15.124	16.343	16.343	0.000	0.000	0.000	0.000
14	A	19	LEU	0	0.009	0.010	16.962	-1.013	-1.013	0.000	0.000	0.000	0.000
15	A	20	ALA	0	0.011	0.002	18.271	-0.928	-0.928	0.000	0.000	0.000	0.000
16	A	21	ALA	0	-0.056	-0.021	19.534	-0.931	-0.931	0.000	0.000	0.000	0.000
17	A	22	HIS	0	-0.034	-0.019	20.417	-0.519	-0.519	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.012	0.002	22.693	-0.561	-0.561	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.026	-0.022	23.515	-0.305	-0.305	0.000	0.000	0.000	0.000
20	A	25	TRP	0	0.134	0.065	15.473	0.249	0.249	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.881	-0.922	21.400	12.308	12.308	0.000	0.000	0.000	0.000
22	A	27	ALA	0	0.064	0.030	23.694	0.102	0.102	0.000	0.000	0.000	0.000
23	A	28	VAL	0	-0.013	-0.003	17.235	0.049	0.049	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.797	0.907	19.744	-12.866	-12.866	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.052	0.011	14.031	0.172	0.172	0.000	0.000	0.000	0.000
26	A	31	TYR	0	0.040	0.017	16.836	0.625	0.625	0.000	0.000	0.000	0.000
27	A	32	ASP	-1	-0.818	-0.909	19.401	14.063	14.063	0.000	0.000	0.000	0.000
28	A	33	ILE	0	-0.026	-0.005	13.103	0.050	0.050	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.015	0.000	15.528	0.538	0.538	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.009	0.008	16.536	-0.124	-0.124	0.000	0.000	0.000	0.000
31	A	36	ARG	1	0.735	0.826	15.384	-17.548	-17.548	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.033	-0.026	11.483	0.048	0.048	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.057	-0.013	15.214	0.320	0.320	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.021	-0.002	12.748	0.251	0.251	0.000	0.000	0.000	0.000
35	A	40	SER	0	-0.030	-0.045	15.987	-0.793	-0.793	0.000	0.000	0.000	0.000
36	A	41	LEU	0	0.005	-0.016	15.670	1.175	1.175	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.916	-0.963	15.725	17.215	17.215	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.825	-0.894	12.154	21.884	21.884	0.000	0.000	0.000	0.000
39	A	44	ILE	0	-0.022	-0.016	11.319	2.577	2.577	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.867	0.920	11.006	-16.383	-16.383	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.060	-0.005	10.194	0.170	0.170	0.000	0.000	0.000	0.000
42	A	47	TYR	0	-0.050	-0.014	4.751	3.416	3.573	-0.001	-0.005	-0.150	0.000
43	A	48	PHE	0	0.025	-0.006	6.984	1.423	1.423	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.852	0.916	10.814	-21.602	-21.602	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.901	-0.941	13.898	15.572	15.572	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.835	0.902	14.179	-13.824	-13.824	0.000	0.000	0.000	0.000
47	A	52	ASP	-1	-0.853	-0.942	15.090	17.271	17.271	0.000	0.000	0.000	0.000
48	A	53	GLU	-1	-0.800	-0.888	11.118	25.037	25.037	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.009	-0.006	10.281	2.096	2.096	0.000	0.000	0.000	0.000
50	A	55	ILE	0	-0.056	-0.028	11.852	0.400	0.400	0.000	0.000	0.000	0.000
51	A	56	ASP	-1	-0.844	-0.912	11.555	21.866	21.866	0.000	0.000	0.000	0.000
52	A	57	ALA	0	0.021	0.011	7.583	0.655	0.655	0.000	0.000	0.000	0.000
53	A	58	TRP	0	-0.039	-0.021	9.117	1.059	1.059	0.000	0.000	0.000	0.000
54	A	59	PHE	0	-0.036	-0.037	11.406	-1.180	-1.180	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.797	-0.874	9.169	27.320	27.320	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.714	0.838	6.296	-30.494	-30.494	0.000	0.000	0.000	0.000
57	A	62	ALA	0	-0.009	-0.001	9.441	-0.947	-0.947	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.825	-0.905	12.695	19.683	19.683	0.000	0.000	0.000	0.000
59	A	64	SER	0	-0.047	-0.027	9.344	-0.428	-0.428	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.840	0.891	11.247	-19.021	-19.021	0.000	0.000	0.000	0.000
61	A	66	MET	0	-0.015	0.006	13.249	-1.493	-1.493	0.000	0.000	0.000	0.000
62	A	67	LEU	0	0.012	0.005	11.727	-0.923	-0.923	0.000	0.000	0.000	0.000
63	A	68	LYS	1	0.839	0.911	10.542	-23.456	-23.456	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.809	-0.890	14.362	14.612	14.612	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.016	-0.002	17.604	-0.802	-0.802	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.879	-0.931	14.487	19.188	19.188	0.000	0.000	0.000	0.000
67	A	72	SER	0	-0.053	-0.019	18.995	-0.437	-0.437	0.000	0.000	0.000	0.000
68	A	73	ALA	0	0.017	-0.018	20.158	-0.395	-0.395	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.044	0.028	23.303	-0.367	-0.367	0.000	0.000	0.000	0.000
70	A	75	PHE	0	-0.007	-0.002	22.085	-0.434	-0.434	0.000	0.000	0.000	0.000
71	A	76	LEU	0	-0.059	-0.042	23.679	-0.310	-0.310	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.908	-0.947	26.387	10.133	10.133	0.000	0.000	0.000	0.000
73	A	78	LEU	0	-0.080	-0.021	25.572	-0.333	-0.333	0.000	0.000	0.000	0.000
74	A	79	VAL	0	0.020	0.005	29.333	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	80	ALA	0	0.043	0.013	30.030	0.291	0.291	0.000	0.000	0.000	0.000
76	A	81	SER	0	0.023	0.001	29.695	0.328	0.328	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.926	-0.973	29.423	10.054	10.054	0.000	0.000	0.000	0.000
78	A	83	ARG	1	0.873	0.954	26.065	-10.589	-10.589	0.000	0.000	0.000	0.000
79	A	84	ILE	0	0.063	0.032	25.003	0.500	0.500	0.000	0.000	0.000	0.000
80	A	85	HIS	0	-0.078	-0.051	25.286	0.367	0.367	0.000	0.000	0.000	0.000
81	A	86	HIS	0	0.000	0.009	21.551	0.431	0.431	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.021	0.009	19.524	0.519	0.519	0.000	0.000	0.000	0.000
83	A	88	ILE	0	0.032	0.011	20.387	0.566	0.566	0.000	0.000	0.000	0.000
84	A	89	MET	0	-0.033	-0.020	21.367	0.181	0.181	0.000	0.000	0.000	0.000
85	A	90	ILE	0	-0.005	0.017	16.759	0.302	0.302	0.000	0.000	0.000	0.000
86	A	91	TRP	0	0.002	-0.009	16.367	0.098	0.098	0.000	0.000	0.000	0.000
87	A	92	LEU	0	-0.006	-0.028	17.501	0.382	0.382	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.790	-0.864	19.237	13.334	13.334	0.000	0.000	0.000	0.000
89	A	94	ALA	0	-0.019	-0.001	13.773	0.327	0.327	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.002	-0.005	15.065	0.304	0.304	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.086	-0.035	16.758	-0.243	-0.243	0.000	0.000	0.000	0.000
92	A	97	VAL	0	-0.004	0.014	14.451	-0.606	-0.606	0.000	0.000	0.000	0.000
93	A	98	GLN	0	-0.009	-0.017	16.902	-1.044	-1.044	0.000	0.000	0.000	0.000
94	A	99	ARG	1	0.854	0.930	18.611	-11.429	-11.429	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.849	0.932	21.350	-12.902	-12.902	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.023	0.012	17.540	-0.343	-0.343	0.000	0.000	0.000	0.000
97	A	102	THR	0	0.056	0.026	18.060	0.255	0.255	0.000	0.000	0.000	0.000
98	A	103	ARG	1	0.837	0.899	19.440	-11.509	-11.509	0.000	0.000	0.000	0.000
99	A	104	GLN	0	0.005	0.003	22.284	0.052	0.052	0.000	0.000	0.000	0.000
100	A	105	MET	0	0.005	0.003	14.772	-0.237	-0.237	0.000	0.000	0.000	0.000
101	A	106	ILE	0	-0.034	-0.012	20.219	0.143	0.143	0.000	0.000	0.000	0.000
102	A	107	MET	0	-0.067	-0.048	22.813	-0.562	-0.562	0.000	0.000	0.000	0.000
103	A	108	SER	0	0.011	0.024	22.458	-0.292	-0.292	0.000	0.000	0.000	0.000
104	A	109	LYS	1	0.901	0.980	18.403	-16.564	-16.564	0.000	0.000	0.000	0.000
105	A	110	LEU	0	-0.005	-0.013	24.496	-0.087	-0.087	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.892	-0.940	28.140	9.214	9.214	0.000	0.000	0.000	0.000
107	A	112	PHE	0	-0.001	0.003	29.554	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	113	GLY	0	-0.003	-0.005	29.893	-0.095	-0.095	0.000	0.000	0.000	0.000
109	A	114	HIS	0	-0.019	-0.011	23.726	0.416	0.416	0.000	0.000	0.000	0.000
110	A	115	ILE	0	0.014	0.010	25.658	0.377	0.377	0.000	0.000	0.000	0.000
111	A	116	HIS	0	0.011	-0.004	19.885	-0.354	-0.354	0.000	0.000	0.000	0.000
112	A	117	ILE	0	0.047	0.011	19.648	0.359	0.359	0.000	0.000	0.000	0.000
113	A	118	GLN	0	-0.026	-0.028	21.754	0.106	0.106	0.000	0.000	0.000	0.000
114	A	119	ILE	0	-0.014	0.006	23.702	0.034	0.034	0.000	0.000	0.000	0.000
115	A	120	PRO	0	-0.003	0.003	18.656	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	121	ALA	0	0.011	0.003	20.152	0.436	0.436	0.000	0.000	0.000	0.000
117	A	122	VAL	0	0.016	0.026	21.153	0.089	0.089	0.000	0.000	0.000	0.000
118	A	123	MET	0	0.024	0.004	20.987	-0.347	-0.347	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.755	0.850	12.282	-22.884	-22.884	0.000	0.000	0.000	0.000
120	A	125	VAL	0	-0.002	0.009	19.591	0.063	0.063	0.000	0.000	0.000	0.000
121	A	126	SER	0	0.008	0.014	22.462	-0.330	-0.330	0.000	0.000	0.000	0.000
122	A	127	ARG	1	1.003	1.009	16.366	-18.710	-18.710	0.000	0.000	0.000	0.000
123	A	128	THR	0	0.000	-0.022	18.926	0.281	0.281	0.000	0.000	0.000	0.000
124	A	129	VAL	0	-0.016	-0.015	20.637	-0.252	-0.252	0.000	0.000	0.000	0.000
125	A	130	GLN	0	-0.078	-0.064	23.773	0.046	0.046	0.000	0.000	0.000	0.000
126	A	131	TRP	0	0.008	0.006	17.558	-0.103	-0.103	0.000	0.000	0.000	0.000
127	A	132	VAL	0	0.019	-0.005	21.307	-0.159	-0.159	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.819	0.907	22.942	-10.762	-10.762	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.936	-0.971	23.862	12.467	12.467	0.000	0.000	0.000	0.000
130	A	135	ALA	0	-0.036	-0.005	21.283	-0.210	-0.210	0.000	0.000	0.000	0.000
131	A	136	ALA	0	-0.020	-0.011	23.240	-0.073	-0.073	0.000	0.000	0.000	0.000
132	A	137	GLN	0	-0.032	-0.005	26.403	-0.831	-0.831	0.000	0.000	0.000	0.000
133	A	138	ARG	1	0.859	0.942	22.231	-12.690	-12.690	0.000	0.000	0.000	0.000
134	A	146	ALA	0	0.039	0.019	32.566	0.064	0.064	0.000	0.000	0.000	0.000
135	A	147	LEU	0	-0.012	-0.021	31.885	-0.194	-0.194	0.000	0.000	0.000	0.000
136	A	148	GLU	-1	-0.858	-0.914	33.363	9.132	9.132	0.000	0.000	0.000	0.000
137	A	149	GLU	-1	-0.805	-0.893	29.564	11.193	11.193	0.000	0.000	0.000	0.000
138	A	150	SER	0	0.052	0.033	31.000	0.308	0.308	0.000	0.000	0.000	0.000
139	A	151	THR	0	0.021	0.039	32.930	0.067	0.067	0.000	0.000	0.000	0.000
140	A	152	LEU	0	0.060	0.020	27.387	0.068	0.068	0.000	0.000	0.000	0.000
141	A	153	THR	0	0.009	-0.008	27.758	0.437	0.437	0.000	0.000	0.000	0.000
142	A	154	THR	0	-0.058	-0.045	28.966	0.180	0.180	0.000	0.000	0.000	0.000
143	A	155	ILE	0	-0.016	-0.017	29.600	0.002	0.002	0.000	0.000	0.000	0.000
144	A	156	TYR	0	-0.024	0.007	20.366	-0.080	-0.080	0.000	0.000	0.000	0.000
145	A	157	LEU	0	0.027	0.001	25.780	0.221	0.221	0.000	0.000	0.000	0.000
146	A	158	MET	0	-0.006	-0.003	27.638	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	159	THR	0	-0.021	-0.023	26.861	-0.194	-0.194	0.000	0.000	0.000	0.000
148	A	160	PHE	0	0.021	0.024	20.695	0.059	0.059	0.000	0.000	0.000	0.000
149	A	161	PHE	0	0.040	-0.011	25.584	0.115	0.115	0.000	0.000	0.000	0.000
150	A	162	PHE	0	-0.050	-0.018	27.837	-0.177	-0.177	0.000	0.000	0.000	0.000
151	A	163	TRP	0	0.063	0.011	20.192	-0.149	-0.149	0.000	0.000	0.000	0.000
152	A	164	MET	0	-0.045	0.000	23.392	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	165	ARG	1	0.889	0.946	25.977	-9.965	-9.965	0.000	0.000	0.000	0.000
154	A	166	ASP	-1	-0.726	-0.798	28.184	9.781	9.781	0.000	0.000	0.000	0.000
155	A	167	GLU	-1	-0.819	-0.898	28.256	11.068	11.068	0.000	0.000	0.000	0.000
156	A	168	SER	0	-0.056	-0.031	30.221	-0.066	-0.066	0.000	0.000	0.000	0.000
157	A	169	GLU	-1	-0.761	-0.866	28.797	9.735	9.735	0.000	0.000	0.000	0.000
158	A	170	ASN	0	-0.044	-0.035	24.643	-0.371	-0.371	0.000	0.000	0.000	0.000
159	A	171	SER	0	0.039	0.031	25.708	0.401	0.401	0.000	0.000	0.000	0.000
160	A	172	ARG	1	0.891	0.918	27.593	-9.554	-9.554	0.000	0.000	0.000	0.000
161	A	173	HIS	0	-0.036	-0.012	30.612	-0.326	-0.326	0.000	0.000	0.000	0.000
162	A	174	THR	0	-0.006	-0.033	26.191	-0.115	-0.115	0.000	0.000	0.000	0.000
163	A	175	ARG	1	0.781	0.874	23.271	-12.223	-12.223	0.000	0.000	0.000	0.000
164	A	176	GLN	0	0.036	0.021	29.288	-0.301	-0.301	0.000	0.000	0.000	0.000
165	A	177	PHE	0	0.014	0.004	31.011	-0.214	-0.214	0.000	0.000	0.000	0.000
166	A	178	LEU	0	0.035	0.017	26.498	-0.195	-0.195	0.000	0.000	0.000	0.000
167	A	179	LYS	1	0.948	0.979	30.247	-10.067	-10.067	0.000	0.000	0.000	0.000
168	A	180	ARG	1	0.919	0.962	32.584	-8.263	-8.263	0.000	0.000	0.000	0.000
169	A	181	HIS	0	-0.015	-0.003	33.304	-0.346	-0.346	0.000	0.000	0.000	0.000
170	A	182	LEU	0	-0.021	-0.008	28.755	-0.107	-0.107	0.000	0.000	0.000	0.000
171	A	183	THR	0	-0.027	-0.022	33.483	-0.078	-0.078	0.000	0.000	0.000	0.000
172	A	184	MET	0	-0.049	-0.034	36.465	-0.235	-0.235	0.000	0.000	0.000	0.000
173	A	185	ALA	0	0.016	0.011	35.619	-0.175	-0.175	0.000	0.000	0.000	0.000
174	A	186	ALA	0	-0.008	0.029	35.768	-0.095	-0.095	0.000	0.000	0.000	0.000
175	A	187	TRP	0	-0.067	-0.033	37.609	-0.165	-0.165	0.000	0.000	0.000	0.000
176	A	188	LEU	0	-0.049	-0.031	39.790	-0.230	-0.230	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASP)