FMO DATABASE

FMODB ID: 4938N

Calculation Name: 3HSM-A-Xray372

Preferred Name: Ryanodine receptor 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3HSM

Chain ID: A

ChEMBL ID: CHEMBL3288

UniProt ID: P11716

Base Structure: X-ray

Registration Date: 2023-06-21

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	176
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1876684.662108
FMO2-HF: Nuclear repulsion	1805259.870159
FMO2-HF: Total energy	-71424.791948
FMO2-MP2: Total energy	-71625.429743

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:11:VAL)

Summations of interaction energy for fragment #1(A:11:VAL)

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.
-1.493	2.193	1.275	-1.412	-3.547	0.002

Interaction energy analysis for fragmet #1(A:11:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.010

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	13	PHE	0	-0.064	-0.041	3.187	-2.225	0.548	0.127	-1.109	-1.791	0.001
4	A	14	LEU	0	0.065	0.036	5.317	0.087	0.126	-0.001	-0.001	-0.035	0.000
5	A	15	ARG	1	0.867	0.927	7.215	0.576	0.576	0.000	0.000	0.000	0.000
6	A	16	THR	0	-0.012	-0.019	11.882	0.027	0.027	0.000	0.000	0.000	0.000
7	A	17	ASP	-1	-0.909	-0.977	15.396	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	18	ASP	-1	-0.870	-0.907	11.446	-0.117	-0.117	0.000	0.000	0.000	0.000
9	A	19	GLU	-1	-0.911	-0.967	14.870	0.051	0.051	0.000	0.000	0.000	0.000
10	A	20	VAL	0	-0.064	-0.048	12.593	0.037	0.037	0.000	0.000	0.000	0.000
11	A	21	VAL	0	0.025	0.033	14.535	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	22	LEU	0	0.016	-0.011	14.798	0.010	0.010	0.000	0.000	0.000	0.000
13	A	23	GLN	0	0.031	0.010	14.056	0.021	0.021	0.000	0.000	0.000	0.000
14	A	24	CYS	0	0.015	0.020	15.992	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	25	SER	0	-0.003	-0.014	17.126	0.024	0.024	0.000	0.000	0.000	0.000
16	A	26	ALA	0	0.034	0.022	19.633	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	27	THR	0	-0.070	-0.052	23.390	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	28	VAL	0	0.035	0.002	22.553	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	29	LEU	0	0.007	0.033	18.991	0.006	0.006	0.000	0.000	0.000	0.000
20	A	30	LYS	1	0.888	0.940	11.110	-0.209	-0.209	0.000	0.000	0.000	0.000
21	A	31	GLU	-1	-0.910	-0.962	13.171	0.397	0.397	0.000	0.000	0.000	0.000
22	A	32	GLN	0	-0.067	-0.027	16.282	0.004	0.004	0.000	0.000	0.000	0.000
23	A	33	LEU	0	-0.005	0.007	19.978	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	34	LYS	1	0.823	0.932	13.671	-0.280	-0.280	0.000	0.000	0.000	0.000
25	A	35	LEU	0	-0.002	0.001	19.621	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	36	CYS	0	-0.013	-0.003	18.938	0.015	0.015	0.000	0.000	0.000	0.000
27	A	37	LEU	0	0.013	0.000	20.057	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	38	ALA	0	0.013	0.009	21.907	0.006	0.006	0.000	0.000	0.000	0.000
29	A	39	ALA	0	0.030	0.006	24.643	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	40	GLU	-1	-0.931	-0.961	27.654	0.057	0.057	0.000	0.000	0.000	0.000
31	A	41	GLY	0	0.026	-0.005	30.400	0.000	0.000	0.000	0.000	0.000	0.000
32	A	42	PHE	0	-0.043	-0.017	31.171	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	43	GLY	0	0.018	0.012	35.283	0.000	0.000	0.000	0.000	0.000	0.000
34	A	44	ASN	0	-0.023	-0.012	33.369	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	45	ARG	1	0.936	0.960	32.072	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	46	LEU	0	0.028	0.034	30.676	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	47	CYS	0	-0.032	0.000	25.122	0.002	0.002	0.000	0.000	0.000	0.000
38	A	48	PHE	0	-0.040	-0.010	27.196	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	49	LEU	0	-0.050	-0.035	23.368	0.004	0.004	0.000	0.000	0.000	0.000
40	A	50	GLU	-1	-0.867	-0.934	23.269	0.107	0.107	0.000	0.000	0.000	0.000
41	A	51	PRO	0	-0.026	-0.011	22.440	0.013	0.013	0.000	0.000	0.000	0.000
42	A	52	THR	0	0.025	0.006	19.068	0.014	0.014	0.000	0.000	0.000	0.000
43	A	61	ASP	-1	-0.871	-0.947	21.470	0.175	0.175	0.000	0.000	0.000	0.000
44	A	62	LEU	0	0.066	0.014	18.706	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	63	ALA	0	-0.063	-0.018	22.462	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	64	ILE	0	0.018	0.001	24.782	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	65	CYS	0	-0.005	0.001	20.226	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	66	CYS	0	-0.070	-0.020	19.306	0.003	0.003	0.000	0.000	0.000	0.000
49	A	67	PHE	0	0.008	-0.008	18.764	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	68	THR	0	0.033	0.013	18.049	0.013	0.013	0.000	0.000	0.000	0.000
51	A	69	LEU	0	-0.059	-0.023	13.036	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	70	GLU	-1	-0.879	-0.944	17.319	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	71	GLN	0	0.026	0.014	19.730	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	72	SER	0	0.005	-0.009	15.291	0.008	0.008	0.000	0.000	0.000	0.000
55	A	73	LEU	0	-0.037	-0.010	18.295	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	74	SER	0	0.060	0.052	20.511	0.005	0.005	0.000	0.000	0.000	0.000
57	A	75	VAL	0	0.106	0.035	21.541	0.005	0.005	0.000	0.000	0.000	0.000
58	A	76	ARG	1	0.886	0.955	24.262	0.060	0.060	0.000	0.000	0.000	0.000
59	A	77	ALA	0	0.023	0.011	23.913	0.004	0.004	0.000	0.000	0.000	0.000
60	A	78	LEU	0	-0.007	0.000	24.003	0.004	0.004	0.000	0.000	0.000	0.000
61	A	79	GLN	0	0.027	-0.014	26.287	0.002	0.002	0.000	0.000	0.000	0.000
62	A	80	GLU	-1	-0.894	-0.943	29.169	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	81	MET	0	-0.029	-0.010	26.183	0.003	0.003	0.000	0.000	0.000	0.000
64	A	82	LEU	0	-0.019	-0.012	29.048	0.004	0.004	0.000	0.000	0.000	0.000
65	A	83	ALA	0	-0.030	-0.010	32.033	0.003	0.003	0.000	0.000	0.000	0.000
66	A	84	ASN	0	-0.122	-0.049	33.480	0.004	0.004	0.000	0.000	0.000	0.000
67	A	85	THR	0	-0.012	0.005	33.477	0.000	0.000	0.000	0.000	0.000	0.000
68	A	97	GLY	0	0.025	-0.006	19.303	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	98	HIS	0	0.045	0.067	14.211	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	99	ARG	1	0.897	0.946	13.848	0.124	0.124	0.000	0.000	0.000	0.000
71	A	100	THR	0	-0.028	-0.020	8.315	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	101	LEU	0	-0.004	0.001	10.797	0.031	0.031	0.000	0.000	0.000	0.000
73	A	102	LEU	0	-0.034	-0.031	10.634	-0.065	-0.065	0.000	0.000	0.000	0.000
74	A	103	TYR	0	-0.026	-0.057	8.457	0.040	0.040	0.000	0.000	0.000	0.000
75	A	104	GLY	0	0.060	0.035	13.883	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	105	HIS	0	-0.090	-0.042	15.930	0.017	0.017	0.000	0.000	0.000	0.000
77	A	106	ALA	0	0.013	-0.010	17.870	0.009	0.009	0.000	0.000	0.000	0.000
78	A	107	ILE	0	-0.038	-0.041	15.562	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	108	LEU	0	-0.001	0.016	18.991	0.010	0.010	0.000	0.000	0.000	0.000
80	A	109	LEU	0	0.001	-0.013	17.142	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	110	ARG	1	0.954	0.991	20.958	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	111	HIS	0	0.003	0.025	22.254	0.001	0.001	0.000	0.000	0.000	0.000
83	A	112	ALA	0	0.008	0.007	22.313	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	113	HIS	0	-0.032	-0.007	24.367	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	114	SER	0	0.020	-0.005	27.267	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	115	ARG	1	0.870	0.935	27.163	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	116	MET	0	-0.024	0.007	28.408	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	117	TYR	0	0.028	0.004	24.622	0.003	0.003	0.000	0.000	0.000	0.000
89	A	118	LEU	0	0.026	0.020	21.327	0.002	0.002	0.000	0.000	0.000	0.000
90	A	119	SER	0	-0.035	-0.021	25.047	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	120	CYS	0	-0.014	0.005	27.199	0.006	0.006	0.000	0.000	0.000	0.000
92	A	121	LEU	0	-0.039	-0.012	28.736	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	122	THR	0	0.004	-0.014	32.300	0.000	0.000	0.000	0.000	0.000	0.000
94	A	123	THR	0	-0.059	-0.036	35.420	0.000	0.000	0.000	0.000	0.000	0.000
95	A	124	SER	0	0.017	-0.011	35.445	0.000	0.000	0.000	0.000	0.000	0.000
96	A	125	ARG	1	0.899	0.960	36.508	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	126	SER	0	0.061	0.033	36.481	0.003	0.003	0.000	0.000	0.000	0.000
98	A	127	MET	0	-0.063	-0.013	38.207	0.000	0.000	0.000	0.000	0.000	0.000
99	A	128	THR	0	-0.041	-0.029	40.392	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	129	ASP	-1	-0.858	-0.929	39.535	0.016	0.016	0.000	0.000	0.000	0.000
101	A	130	LYS	1	0.992	0.986	32.048	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	131	LEU	0	-0.038	-0.022	34.981	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	132	ALA	0	-0.060	-0.026	30.957	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	133	PHE	0	-0.016	0.001	31.103	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	134	ASP	-1	-0.778	-0.882	30.579	0.027	0.027	0.000	0.000	0.000	0.000
106	A	135	VAL	0	-0.011	-0.009	25.113	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	136	GLY	0	0.027	-0.014	28.174	0.004	0.004	0.000	0.000	0.000	0.000
108	A	137	LEU	0	-0.042	-0.008	26.648	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	138	GLN	0	0.005	-0.001	29.343	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	139	GLU	-1	-0.971	-0.999	30.378	0.012	0.012	0.000	0.000	0.000	0.000
111	A	140	ASP	-1	-0.836	-0.903	31.804	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	141	ALA	0	0.006	-0.004	27.863	0.001	0.001	0.000	0.000	0.000	0.000
113	A	142	THR	0	-0.049	-0.039	29.574	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	143	GLY	0	-0.020	-0.009	31.594	0.003	0.003	0.000	0.000	0.000	0.000
115	A	144	GLU	-1	-0.908	-0.978	28.712	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	145	ALA	0	-0.026	-0.012	27.707	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	146	CYS	0	-0.056	-0.008	26.312	0.002	0.002	0.000	0.000	0.000	0.000
118	A	147	TRP	0	0.029	0.017	21.795	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	148	TRP	0	-0.007	-0.014	20.000	0.006	0.006	0.000	0.000	0.000	0.000
120	A	149	THR	0	-0.015	-0.014	19.268	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	150	MET	0	-0.028	0.008	13.437	0.009	0.009	0.000	0.000	0.000	0.000
122	A	151	HIS	0	0.030	0.034	16.116	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	152	PRO	0	0.012	0.002	13.264	0.012	0.012	0.000	0.000	0.000	0.000
124	A	153	ALA	0	0.035	0.041	13.443	0.009	0.009	0.000	0.000	0.000	0.000
125	A	154	SER	0	-0.022	-0.026	13.422	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	155	LYS	1	0.955	0.957	14.698	0.050	0.050	0.000	0.000	0.000	0.000
127	A	156	GLN	0	-0.024	0.001	10.048	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	157	ARG	1	0.790	0.904	4.526	0.107	0.176	-0.001	-0.002	-0.066	0.000
129	A	158	SER	0	0.029	0.003	11.220	0.029	0.029	0.000	0.000	0.000	0.000
130	A	159	GLU	-1	-0.879	-0.950	13.494	-0.108	-0.108	0.000	0.000	0.000	0.000
131	A	160	GLY	0	0.003	0.005	14.931	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	161	GLU	-1	-0.945	-0.973	9.638	-0.263	-0.263	0.000	0.000	0.000	0.000
133	A	162	LYS	1	0.943	0.962	6.842	0.564	0.564	0.000	0.000	0.000	0.000
134	A	163	VAL	0	0.057	0.051	7.761	0.008	0.008	0.000	0.000	0.000	0.000
135	A	164	ARG	1	0.807	0.891	2.684	-0.394	0.118	1.152	-0.279	-1.386	0.001
136	A	165	VAL	0	0.035	0.022	4.118	-0.004	0.170	-0.001	-0.019	-0.154	0.000
137	A	166	GLY	0	-0.016	-0.011	4.982	0.000	0.119	-0.001	-0.002	-0.115	0.000
138	A	167	ASP	-1	-0.753	-0.817	5.795	-0.193	-0.193	0.000	0.000	0.000	0.000
139	A	168	ASP	-1	-0.879	-0.924	8.091	0.168	0.168	0.000	0.000	0.000	0.000
140	A	169	LEU	0	-0.044	-0.030	10.737	-0.034	-0.034	0.000	0.000	0.000	0.000
141	A	170	ILE	0	-0.023	-0.019	13.641	0.021	0.021	0.000	0.000	0.000	0.000
142	A	171	LEU	0	0.020	0.010	16.231	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	172	VAL	0	0.015	0.014	19.051	0.009	0.009	0.000	0.000	0.000	0.000
144	A	173	SER	0	0.013	0.011	22.310	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	174	VAL	0	0.015	0.006	23.914	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	175	SER	0	0.016	0.013	26.316	0.001	0.001	0.000	0.000	0.000	0.000
147	A	176	SER	0	-0.031	-0.028	28.754	0.000	0.000	0.000	0.000	0.000	0.000
148	A	177	GLU	-1	-0.922	-0.960	27.010	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	178	ARG	1	0.814	0.941	27.237	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	179	TYR	0	0.017	-0.009	21.744	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	180	LEU	0	0.000	0.023	19.623	0.004	0.004	0.000	0.000	0.000	0.000
152	A	181	HIS	1	0.783	0.868	21.934	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	182	LEU	0	0.036	0.038	23.425	0.001	0.001	0.000	0.000	0.000	0.000
154	A	183	SER	0	-0.074	-0.038	25.201	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	184	THR	0	0.049	0.023	28.474	0.003	0.003	0.000	0.000	0.000	0.000
156	A	185	ALA	0	-0.032	-0.030	30.533	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	186	SER	0	-0.035	-0.013	33.805	0.002	0.002	0.000	0.000	0.000	0.000
158	A	187	GLY	0	0.042	0.016	34.293	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	188	GLU	-1	-0.970	-0.997	33.279	0.047	0.047	0.000	0.000	0.000	0.000
160	A	189	LEU	0	-0.055	0.002	26.629	0.004	0.004	0.000	0.000	0.000	0.000
161	A	190	GLN	0	0.024	0.003	29.275	0.000	0.000	0.000	0.000	0.000	0.000
162	A	191	VAL	0	0.023	-0.006	24.191	0.003	0.003	0.000	0.000	0.000	0.000
163	A	192	ASP	-1	-0.819	-0.896	26.700	0.030	0.030	0.000	0.000	0.000	0.000
164	A	193	ALA	0	0.059	0.045	26.231	0.001	0.001	0.000	0.000	0.000	0.000
165	A	194	SER	0	-0.022	-0.027	27.108	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	195	PHE	0	0.056	0.005	27.409	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	196	MET	0	-0.036	-0.009	27.099	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	197	GLN	0	0.038	0.009	21.442	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	198	THR	0	-0.010	-0.005	19.851	0.004	0.004	0.000	0.000	0.000	0.000
170	A	199	LEU	0	-0.038	-0.004	15.521	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	200	TRP	0	0.006	-0.014	15.513	0.019	0.019	0.000	0.000	0.000	0.000
172	A	201	ASN	0	-0.051	-0.031	10.969	0.022	0.022	0.000	0.000	0.000	0.000
173	A	202	MET	0	0.034	0.023	10.691	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	203	ASN	0	-0.028	-0.023	8.844	-0.060	-0.060	0.000	0.000	0.000	0.000
175	A	204	PRO	0	0.057	0.016	8.712	-0.039	-0.039	0.000	0.000	0.000	0.000
176	A	205	ILE	0	-0.014	0.013	11.666	0.096	0.096	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:VAL)