FMO DATABASE

FMODB ID: 824ZY

Calculation Name: 2I1S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I1S

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PRU3

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptH
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	178
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1969365.381039
FMO2-HF: Nuclear repulsion	1896500.501117
FMO2-HF: Total energy	-72864.879921
FMO2-MP2: Total energy	-73079.01369

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
-10.227	-6.715	0.183	-1.672	-2.024	0.01

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.021

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	6	GLU	-1	-0.888	-0.941	3.832	0.491	2.141	-0.010	-0.743	-0.898	0.001
4	A	7	LYS	1	0.870	0.927	6.126	-0.402	-0.402	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.001	0.004	9.189	0.387	0.387	0.000	0.000	0.000	0.000
6	A	9	TYR	0	0.023	0.001	11.608	-0.259	-0.259	0.000	0.000	0.000	0.000
7	A	10	HIS	0	-0.007	-0.014	14.366	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.038	0.022	15.853	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.866	0.930	19.210	-0.240	-0.240	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.048	0.021	19.764	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.083	-0.052	23.743	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.130	0.083	27.500	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.837	0.902	29.742	-0.130	-0.130	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.010	-0.001	32.312	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.095	0.082	34.329	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	19	THR	0	-0.153	-0.076	35.434	0.008	0.008	0.000	0.000	0.000	0.000
17	A	20	PRO	0	0.116	0.032	36.752	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	21	GLN	0	-0.012	0.017	30.888	0.012	0.012	0.000	0.000	0.000	0.000
19	A	22	ILE	0	0.109	0.087	29.185	0.007	0.007	0.000	0.000	0.000	0.000
20	A	23	TRP	0	-0.081	-0.050	25.421	0.015	0.015	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.890	0.942	22.822	-0.257	-0.257	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.762	0.878	21.628	-0.334	-0.334	0.000	0.000	0.000	0.000
23	A	26	ILE	0	0.078	0.045	16.176	0.012	0.012	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.065	-0.040	14.178	0.083	0.083	0.000	0.000	0.000	0.000
25	A	28	VAL	0	0.057	0.022	11.616	0.072	0.072	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.045	0.019	6.162	-0.076	-0.076	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.814	-0.916	7.717	0.404	0.404	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.049	-0.029	3.246	-1.300	-0.571	0.038	-0.337	-0.430	0.003
29	A	32	TYR	0	0.048	0.023	7.484	-0.308	-0.308	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.048	-0.009	9.550	-0.163	-0.163	0.000	0.000	0.000	0.000
31	A	34	PHE	0	0.036	-0.001	12.207	0.087	0.087	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.020	0.010	14.290	0.008	0.008	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.847	-0.937	9.706	0.450	0.450	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.025	-0.015	12.957	0.056	0.056	0.000	0.000	0.000	0.000
35	A	38	HIS	0	-0.051	0.006	15.382	0.011	0.011	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.984	0.980	14.253	-0.164	-0.164	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.011	0.011	14.804	0.011	0.011	0.000	0.000	0.000	0.000
38	A	41	ILE	0	-0.037	-0.034	16.815	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	42	GLN	0	0.030	0.005	20.125	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.028	0.036	18.604	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	44	VAL	0	-0.065	-0.052	19.563	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	45	MET	0	-0.111	-0.059	22.080	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.913	-0.938	24.126	0.175	0.175	0.000	0.000	0.000	0.000
44	A	47	TRP	0	-0.086	-0.040	24.695	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.894	-0.976	24.789	0.144	0.144	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.949	-0.962	21.881	0.121	0.121	0.000	0.000	0.000	0.000
47	A	50	TYR	0	0.020	0.026	24.935	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	51	HIS	1	0.777	0.906	27.691	-0.103	-0.103	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.020	-0.005	26.777	0.003	0.003	0.000	0.000	0.000	0.000
50	A	53	HIS	1	0.856	0.911	20.517	-0.122	-0.122	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.938	-0.971	23.935	0.059	0.059	0.000	0.000	0.000	0.000
52	A	55	PHE	0	-0.026	-0.019	18.893	0.022	0.022	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.910	-0.945	23.678	0.071	0.071	0.000	0.000	0.000	0.000
54	A	57	MET	0	-0.038	-0.018	20.407	0.026	0.026	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.030	0.029	24.618	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	59	ASN	0	0.021	0.010	22.603	0.022	0.022	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.007	0.014	20.881	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.892	0.941	17.900	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.015	-0.016	24.145	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.010	0.002	26.866	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	64	MET	0	-0.033	-0.011	28.347	0.002	0.002	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.029	-0.010	27.459	0.007	0.007	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.786	-0.872	23.910	0.029	0.029	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.931	0.970	25.581	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	68	ILE	0	-0.045	-0.021	19.260	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.088	0.030	22.020	0.021	0.021	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.013	0.007	21.430	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.906	-0.962	19.196	-0.103	-0.103	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.045	0.051	22.916	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-1.029	-1.013	25.930	-0.047	-0.047	0.000	0.000	0.000	0.000
71	A	81	PRO	0	0.019	0.004	28.515	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.037	-0.012	24.650	0.009	0.009	0.000	0.000	0.000	0.000
73	A	83	VAL	0	-0.010	0.002	20.342	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	84	SER	0	-0.038	-0.039	19.165	0.021	0.021	0.000	0.000	0.000	0.000
75	A	85	GLU	-1	-0.753	-0.887	17.801	0.114	0.114	0.000	0.000	0.000	0.000
76	A	86	LYS	1	0.932	0.970	14.823	0.096	0.096	0.000	0.000	0.000	0.000
77	A	87	LYS	1	0.901	0.948	13.727	0.100	0.100	0.000	0.000	0.000	0.000
78	A	88	ALA	0	0.004	0.010	14.484	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	89	LYS	1	0.955	0.982	8.499	0.145	0.145	0.000	0.000	0.000	0.000
80	A	90	LEU	0	0.041	0.009	12.558	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	91	SER	0	0.000	0.000	11.560	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	92	ASP	-1	-0.978	-0.972	13.635	-0.073	-0.073	0.000	0.000	0.000	0.000
83	A	93	TYR	0	-0.097	-0.097	16.266	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	94	PHE	0	-0.009	-0.002	16.641	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	95	THR	0	-0.001	-0.003	17.453	0.015	0.015	0.000	0.000	0.000	0.000
86	A	96	LEU	0	-0.011	-0.032	19.665	0.016	0.016	0.000	0.000	0.000	0.000
87	A	97	GLU	-1	-0.941	-0.961	22.077	0.129	0.129	0.000	0.000	0.000	0.000
88	A	98	ASN	0	-0.060	-0.034	22.090	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	99	LYS	1	0.937	0.970	21.759	-0.228	-0.228	0.000	0.000	0.000	0.000
90	A	100	GLU	-1	-0.895	-0.945	22.195	0.222	0.222	0.000	0.000	0.000	0.000
91	A	101	ALA	0	0.024	0.022	21.684	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	102	LEU	0	-0.045	-0.025	23.760	0.011	0.011	0.000	0.000	0.000	0.000
93	A	103	TYR	0	-0.006	-0.032	21.659	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	104	THR	0	0.042	0.019	24.933	0.003	0.003	0.000	0.000	0.000	0.000
95	A	105	TYR	0	-0.054	-0.083	25.624	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	106	ASP	-1	-0.761	-0.892	27.536	0.087	0.087	0.000	0.000	0.000	0.000
97	A	107	PHE	0	-0.099	-0.062	28.160	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	108	GLY	0	-0.046	-0.010	32.938	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	109	ASP	-1	-0.799	-0.897	33.889	0.087	0.087	0.000	0.000	0.000	0.000
100	A	110	ASN	0	-0.125	-0.067	32.687	0.005	0.005	0.000	0.000	0.000	0.000
101	A	111	TRP	0	0.061	0.059	29.468	0.009	0.009	0.000	0.000	0.000	0.000
102	A	112	GLN	0	-0.022	-0.027	28.799	0.004	0.004	0.000	0.000	0.000	0.000
103	A	113	VAL	0	0.018	0.006	23.955	0.005	0.005	0.000	0.000	0.000	0.000
104	A	114	LYS	1	0.877	0.941	25.802	-0.159	-0.159	0.000	0.000	0.000	0.000
105	A	115	VAL	0	0.042	0.025	19.583	0.024	0.024	0.000	0.000	0.000	0.000
106	A	116	ARG	1	0.870	0.929	22.712	-0.237	-0.237	0.000	0.000	0.000	0.000
107	A	117	LEU	0	-0.019	-0.002	16.913	0.039	0.039	0.000	0.000	0.000	0.000
108	A	118	GLU	-1	-0.931	-0.975	20.435	0.292	0.292	0.000	0.000	0.000	0.000
109	A	119	LYS	1	0.884	0.943	18.856	-0.473	-0.473	0.000	0.000	0.000	0.000
110	A	120	ILE	0	0.049	0.048	13.717	0.068	0.068	0.000	0.000	0.000	0.000
111	A	121	LEU	0	-0.060	-0.039	14.166	-0.097	-0.097	0.000	0.000	0.000	0.000
112	A	122	PRO	0	-0.020	-0.005	10.611	0.147	0.147	0.000	0.000	0.000	0.000
113	A	123	ARG	1	0.925	0.986	3.231	-11.303	-10.170	0.155	-0.592	-0.696	0.006
114	A	124	LYS	1	0.934	0.958	9.975	-0.873	-0.873	0.000	0.000	0.000	0.000
115	A	125	GLU	-1	-0.919	-0.974	10.460	1.177	1.177	0.000	0.000	0.000	0.000
116	A	126	GLY	0	0.011	0.008	10.707	-0.168	-0.168	0.000	0.000	0.000	0.000
117	A	127	VAL	0	-0.081	-0.030	12.020	-0.146	-0.146	0.000	0.000	0.000	0.000
118	A	128	GLU	-1	-0.922	-0.953	10.383	1.350	1.350	0.000	0.000	0.000	0.000
119	A	129	TYR	0	-0.075	-0.022	9.022	-0.180	-0.180	0.000	0.000	0.000	0.000
120	A	130	PRO	0	0.031	0.002	9.711	0.166	0.166	0.000	0.000	0.000	0.000
121	A	131	ILE	0	-0.024	0.006	12.524	-0.080	-0.080	0.000	0.000	0.000	0.000
122	A	132	CYS	0	0.029	0.021	15.809	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	133	THR	0	-0.069	-0.038	18.802	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	134	ALA	0	0.003	-0.007	21.295	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	135	GLY	0	0.027	-0.004	24.149	0.022	0.022	0.000	0.000	0.000	0.000
126	A	136	LYS	1	0.872	0.940	26.766	-0.202	-0.202	0.000	0.000	0.000	0.000
127	A	137	ARG	1	0.869	0.910	30.332	-0.138	-0.138	0.000	0.000	0.000	0.000
128	A	138	ALA	0	0.099	0.064	30.496	0.020	0.020	0.000	0.000	0.000	0.000
129	A	139	ALA	0	-0.054	-0.037	27.973	0.000	0.000	0.000	0.000	0.000	0.000
130	A	140	VAL	0	-0.047	-0.004	30.067	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	141	PRO	0	0.094	0.044	31.002	0.007	0.007	0.000	0.000	0.000	0.000
132	A	142	GLU	-1	-0.716	-0.826	28.136	0.127	0.127	0.000	0.000	0.000	0.000
133	A	143	ASP	-1	-0.862	-0.926	32.256	0.084	0.084	0.000	0.000	0.000	0.000
134	A	144	SER	0	-0.056	-0.029	34.964	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	145	GLY	0	0.077	0.031	37.184	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	146	GLY	0	0.006	0.006	35.629	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	147	VAL	0	-0.090	-0.068	34.913	0.002	0.002	0.000	0.000	0.000	0.000
138	A	148	TRP	0	-0.055	-0.030	37.311	0.000	0.000	0.000	0.000	0.000	0.000
139	A	149	GLY	0	0.083	0.058	40.229	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	150	TYR	0	0.046	0.017	35.689	0.001	0.001	0.000	0.000	0.000	0.000
141	A	151	GLU	-1	-0.888	-0.983	38.983	0.110	0.110	0.000	0.000	0.000	0.000
142	A	152	GLU	-1	-0.979	-0.977	41.136	0.068	0.068	0.000	0.000	0.000	0.000
143	A	153	MET	0	0.025	0.023	38.788	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	154	LEU	0	-0.020	-0.017	38.230	0.001	0.001	0.000	0.000	0.000	0.000
145	A	155	GLU	-1	-0.929	-0.958	42.650	0.083	0.083	0.000	0.000	0.000	0.000
146	A	156	VAL	0	0.025	0.033	46.088	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	157	LEU	0	0.001	-0.007	41.813	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	158	LYS	1	0.702	0.852	44.323	-0.091	-0.091	0.000	0.000	0.000	0.000
149	A	159	ASP	-1	-0.877	-0.945	48.055	0.060	0.060	0.000	0.000	0.000	0.000
150	A	160	SER	0	-0.011	-0.022	50.901	0.000	0.000	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-1.041	-1.013	51.885	0.051	0.051	0.000	0.000	0.000	0.000
152	A	162	HIS	0	-0.017	0.007	51.317	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	163	GLU	-1	-0.972	-0.999	53.430	0.053	0.053	0.000	0.000	0.000	0.000
154	A	164	GLU	-1	-0.913	-0.956	48.920	0.058	0.058	0.000	0.000	0.000	0.000
155	A	165	TYR	0	-0.037	0.016	47.612	0.003	0.003	0.000	0.000	0.000	0.000
156	A	166	GLU	-1	-0.910	-0.965	47.956	0.059	0.059	0.000	0.000	0.000	0.000
157	A	167	ASP	-1	-0.938	-0.969	47.917	0.057	0.057	0.000	0.000	0.000	0.000
158	A	168	THR	0	-0.073	-0.062	43.721	0.003	0.003	0.000	0.000	0.000	0.000
159	A	169	VAL	0	-0.010	-0.007	43.320	0.004	0.004	0.000	0.000	0.000	0.000
160	A	170	LEU	0	-0.053	-0.015	43.097	0.003	0.003	0.000	0.000	0.000	0.000
161	A	171	TRP	0	-0.072	-0.021	37.022	0.004	0.004	0.000	0.000	0.000	0.000
162	A	172	LEU	0	-0.059	-0.043	37.772	0.004	0.004	0.000	0.000	0.000	0.000
163	A	173	GLY	0	0.014	0.021	38.333	0.006	0.006	0.000	0.000	0.000	0.000
164	A	174	ASP	-1	-0.933	-0.982	40.463	0.081	0.081	0.000	0.000	0.000	0.000
165	A	175	ASP	-1	-1.014	-1.002	36.950	0.112	0.112	0.000	0.000	0.000	0.000
166	A	176	PHE	0	-0.026	-0.004	34.512	0.010	0.010	0.000	0.000	0.000	0.000
167	A	177	ASP	-1	-0.829	-0.925	36.657	0.132	0.132	0.000	0.000	0.000	0.000
168	A	178	PRO	0	0.016	0.005	35.804	0.011	0.011	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.860	-0.917	35.291	0.153	0.153	0.000	0.000	0.000	0.000
170	A	180	TYR	0	-0.101	-0.053	30.058	0.008	0.008	0.000	0.000	0.000	0.000
171	A	181	PHE	0	-0.014	-0.020	24.140	0.016	0.016	0.000	0.000	0.000	0.000
172	A	182	ASP	-1	-0.826	-0.906	27.364	0.270	0.270	0.000	0.000	0.000	0.000
173	A	183	PRO	0	-0.062	-0.045	23.171	0.011	0.011	0.000	0.000	0.000	0.000
174	A	184	LYS	1	0.805	0.892	22.539	-0.258	-0.258	0.000	0.000	0.000	0.000
175	A	185	ASP	-1	-0.769	-0.858	23.811	0.238	0.238	0.000	0.000	0.000	0.000
176	A	186	VAL	0	-0.067	-0.023	19.391	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	187	SER	0	0.016	0.009	19.116	0.051	0.051	0.000	0.000	0.000	0.000
178	A	188	PHE	0	-0.037	-0.016	14.393	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)