FMO DATABASE

FMODB ID: 5238Z

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	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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1876936.721437
FMO2-HF: Nuclear repulsion	1805510.95327
FMO2-HF: Total energy	-71425.768167
FMO2-MP2: Total energy	-71626.312978

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.
-1.317	2.14	0.675	-1.245	-2.891	0.001

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 : -0.014 / q_NPA : -0.018

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	-0.040	-0.032	3.615	-1.875	0.551	0.005	-1.002	-1.430	0.001
4	A	14	LEU	0	0.065	0.039	5.302	0.134	0.171	-0.001	-0.002	-0.035	0.000
5	A	15	ARG	1	0.859	0.922	7.747	0.396	0.396	0.000	0.000	0.000	0.000
6	A	16	THR	0	-0.017	-0.017	11.889	0.027	0.027	0.000	0.000	0.000	0.000
7	A	17	ASP	-1	-0.891	-0.967	15.447	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	18	ASP	-1	-0.876	-0.913	11.202	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	19	GLU	-1	-0.868	-0.925	14.866	0.067	0.067	0.000	0.000	0.000	0.000
10	A	20	VAL	0	-0.067	-0.053	12.543	0.042	0.042	0.000	0.000	0.000	0.000
11	A	21	VAL	0	0.032	0.033	14.539	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	22	LEU	0	0.013	-0.003	14.807	0.008	0.008	0.000	0.000	0.000	0.000
13	A	23	GLN	0	0.029	0.012	14.586	0.023	0.023	0.000	0.000	0.000	0.000
14	A	24	CYS	0	0.009	0.018	15.783	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	25	SER	0	0.022	-0.001	17.871	0.022	0.022	0.000	0.000	0.000	0.000
16	A	26	ALA	0	0.013	0.012	19.710	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	27	THR	0	-0.045	-0.051	23.482	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	28	VAL	0	0.036	0.004	22.688	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	29	LEU	0	0.001	0.033	18.893	0.006	0.006	0.000	0.000	0.000	0.000
20	A	30	LYS	1	0.891	0.941	11.302	-0.142	-0.142	0.000	0.000	0.000	0.000
21	A	31	GLU	-1	-0.917	-0.961	13.251	0.322	0.322	0.000	0.000	0.000	0.000
22	A	32	GLN	0	-0.067	-0.029	16.337	0.004	0.004	0.000	0.000	0.000	0.000
23	A	33	LEU	0	-0.014	0.005	19.998	0.000	0.000	0.000	0.000	0.000	0.000
24	A	34	LYS	1	0.822	0.923	13.327	-0.259	-0.259	0.000	0.000	0.000	0.000
25	A	35	LEU	0	-0.010	-0.001	19.617	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	36	CYS	0	-0.029	-0.010	19.312	0.015	0.015	0.000	0.000	0.000	0.000
27	A	37	LEU	0	-0.001	-0.007	20.037	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	38	ALA	0	0.018	0.009	21.913	0.008	0.008	0.000	0.000	0.000	0.000
29	A	39	ALA	0	0.027	0.007	24.649	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	40	GLU	-1	-0.885	-0.933	27.659	0.055	0.055	0.000	0.000	0.000	0.000
31	A	41	GLY	0	0.032	-0.008	30.404	0.001	0.001	0.000	0.000	0.000	0.000
32	A	42	PHE	0	-0.045	-0.023	31.145	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	43	GLY	0	0.015	0.010	35.289	0.000	0.000	0.000	0.000	0.000	0.000
34	A	44	ASN	0	-0.058	-0.035	33.148	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	45	ARG	1	0.823	0.883	32.190	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	46	LEU	0	0.025	0.034	30.757	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	47	CYS	0	-0.025	-0.003	26.121	0.002	0.002	0.000	0.000	0.000	0.000
38	A	48	PHE	0	-0.048	-0.017	27.177	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	49	LEU	0	-0.053	-0.033	23.147	0.004	0.004	0.000	0.000	0.000	0.000
40	A	50	GLU	-1	-0.835	-0.924	23.293	0.100	0.100	0.000	0.000	0.000	0.000
41	A	51	PRO	0	-0.018	-0.007	22.437	0.012	0.012	0.000	0.000	0.000	0.000
42	A	52	THR	0	0.016	0.002	19.168	0.010	0.010	0.000	0.000	0.000	0.000
43	A	61	ASP	-1	-0.849	-0.945	21.839	0.176	0.176	0.000	0.000	0.000	0.000
44	A	62	LEU	0	0.044	0.014	18.852	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	63	ALA	0	-0.064	-0.020	22.457	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	64	ILE	0	0.000	-0.009	25.015	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	65	CYS	0	0.000	0.006	20.235	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	66	CYS	0	-0.056	-0.016	19.299	0.007	0.007	0.000	0.000	0.000	0.000
49	A	67	PHE	0	-0.011	-0.015	18.875	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	68	THR	0	-0.006	-0.027	18.217	0.012	0.012	0.000	0.000	0.000	0.000
51	A	69	LEU	0	-0.047	-0.018	13.285	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	70	GLU	-1	-0.812	-0.887	17.434	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	71	GLN	0	0.014	0.008	19.669	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	72	SER	0	0.035	0.001	16.074	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	73	LEU	0	-0.067	-0.018	18.162	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	74	SER	0	0.059	0.044	20.407	0.004	0.004	0.000	0.000	0.000	0.000
57	A	75	VAL	0	0.100	0.034	21.394	0.006	0.006	0.000	0.000	0.000	0.000
58	A	76	ARG	1	0.847	0.921	24.197	0.064	0.064	0.000	0.000	0.000	0.000
59	A	77	ALA	0	0.019	0.010	23.815	0.005	0.005	0.000	0.000	0.000	0.000
60	A	78	LEU	0	-0.001	0.005	24.204	0.005	0.005	0.000	0.000	0.000	0.000
61	A	79	GLN	0	0.024	-0.011	26.167	0.002	0.002	0.000	0.000	0.000	0.000
62	A	80	GLU	-1	-0.853	-0.908	29.036	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	81	MET	0	-0.027	-0.008	25.967	0.004	0.004	0.000	0.000	0.000	0.000
64	A	82	LEU	0	0.001	0.005	29.000	0.004	0.004	0.000	0.000	0.000	0.000
65	A	83	ALA	0	-0.035	-0.010	31.950	0.003	0.003	0.000	0.000	0.000	0.000
66	A	84	ASN	0	-0.136	-0.067	33.492	0.004	0.004	0.000	0.000	0.000	0.000
67	A	85	THR	0	-0.010	0.004	33.351	0.001	0.001	0.000	0.000	0.000	0.000
68	A	97	GLY	0	0.017	-0.007	19.454	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	98	HIS	0	0.011	0.044	14.504	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	99	ARG	1	0.914	0.953	14.050	0.110	0.110	0.000	0.000	0.000	0.000
71	A	100	THR	0	-0.038	-0.020	8.428	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	101	LEU	0	0.028	0.021	10.738	0.023	0.023	0.000	0.000	0.000	0.000
73	A	102	LEU	0	-0.037	-0.037	10.498	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	103	TYR	0	-0.024	-0.037	8.573	0.048	0.048	0.000	0.000	0.000	0.000
75	A	104	GLY	0	0.048	0.025	13.972	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	105	HIS	0	-0.085	-0.042	15.414	0.021	0.021	0.000	0.000	0.000	0.000
77	A	106	ALA	0	0.020	-0.009	17.869	0.007	0.007	0.000	0.000	0.000	0.000
78	A	107	ILE	0	-0.039	-0.037	15.695	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	108	LEU	0	-0.002	0.018	19.129	0.009	0.009	0.000	0.000	0.000	0.000
80	A	109	LEU	0	0.007	-0.011	17.242	0.000	0.000	0.000	0.000	0.000	0.000
81	A	110	ARG	1	0.943	0.993	21.224	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	111	HIS	0	0.013	0.045	22.541	0.003	0.003	0.000	0.000	0.000	0.000
83	A	112	ALA	0	0.014	0.014	22.279	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	113	HIS	0	-0.023	-0.009	24.373	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	114	SER	0	0.011	-0.022	27.270	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	115	ARG	1	0.822	0.912	27.377	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	116	MET	0	-0.023	0.009	28.668	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	117	TYR	0	-0.023	-0.042	24.869	0.004	0.004	0.000	0.000	0.000	0.000
89	A	118	LEU	0	0.024	0.019	21.582	0.001	0.001	0.000	0.000	0.000	0.000
90	A	119	SER	0	-0.042	-0.022	25.210	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	120	CYS	0	0.009	0.023	27.331	0.005	0.005	0.000	0.000	0.000	0.000
92	A	121	LEU	0	-0.045	-0.012	28.800	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	122	THR	0	0.014	-0.012	32.360	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	123	THR	0	-0.089	-0.055	35.458	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	124	SER	0	0.026	-0.014	35.417	0.000	0.000	0.000	0.000	0.000	0.000
96	A	125	ARG	1	0.878	0.955	36.415	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	126	SER	0	0.058	0.020	36.355	0.002	0.002	0.000	0.000	0.000	0.000
98	A	127	MET	0	-0.058	-0.008	38.042	0.000	0.000	0.000	0.000	0.000	0.000
99	A	128	THR	0	-0.040	-0.026	40.301	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	129	ASP	-1	-0.875	-0.933	39.254	0.010	0.010	0.000	0.000	0.000	0.000
101	A	130	LYS	1	0.881	0.929	31.737	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	131	LEU	0	-0.017	-0.013	34.912	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	132	ALA	0	-0.049	-0.015	30.779	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	133	PHE	0	0.010	0.014	31.042	0.000	0.000	0.000	0.000	0.000	0.000
105	A	134	ASP	-1	-0.764	-0.867	30.507	0.020	0.020	0.000	0.000	0.000	0.000
106	A	135	VAL	0	-0.003	-0.004	25.101	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	136	GLY	0	0.025	-0.010	28.240	0.005	0.005	0.000	0.000	0.000	0.000
108	A	137	LEU	0	-0.038	-0.006	26.773	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	138	GLN	0	-0.005	-0.006	29.544	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	139	GLU	-1	-0.860	-0.928	30.627	0.013	0.013	0.000	0.000	0.000	0.000
111	A	140	ASP	-1	-0.829	-0.890	32.037	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	141	ALA	0	-0.008	-0.002	27.828	0.000	0.000	0.000	0.000	0.000	0.000
113	A	142	THR	0	-0.037	-0.046	29.715	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	143	GLY	0	-0.010	-0.004	31.797	0.003	0.003	0.000	0.000	0.000	0.000
115	A	144	GLU	-1	-0.904	-0.976	28.900	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	145	ALA	0	-0.026	-0.011	27.885	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	146	CYS	0	-0.038	-0.001	26.505	0.002	0.002	0.000	0.000	0.000	0.000
118	A	147	TRP	0	0.024	0.012	21.801	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	148	TRP	0	-0.002	-0.009	20.223	0.004	0.004	0.000	0.000	0.000	0.000
120	A	149	THR	0	-0.013	-0.009	19.394	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	150	MET	0	-0.038	0.010	14.117	0.007	0.007	0.000	0.000	0.000	0.000
122	A	151	HIS	0	0.015	0.004	16.052	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	152	PRO	0	0.008	0.009	13.056	0.010	0.010	0.000	0.000	0.000	0.000
124	A	153	ALA	0	0.031	0.037	13.157	0.013	0.013	0.000	0.000	0.000	0.000
125	A	154	SER	0	-0.020	-0.028	13.294	0.001	0.001	0.000	0.000	0.000	0.000
126	A	155	LYS	1	0.966	0.966	14.523	0.085	0.085	0.000	0.000	0.000	0.000
127	A	156	GLN	0	-0.032	-0.003	9.840	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	157	ARG	1	0.792	0.900	5.017	0.311	0.311	0.000	0.000	0.000	0.000
129	A	158	SER	0	0.021	-0.007	11.102	0.035	0.035	0.000	0.000	0.000	0.000
130	A	159	GLU	-1	-0.827	-0.919	13.498	-0.138	-0.138	0.000	0.000	0.000	0.000
131	A	160	GLY	0	0.003	0.004	15.020	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	161	GLU	-1	-0.852	-0.912	8.818	-0.451	-0.451	0.000	0.000	0.000	0.000
133	A	162	LYS	1	0.938	0.970	6.944	0.586	0.586	0.000	0.000	0.000	0.000
134	A	163	VAL	0	0.038	0.030	7.803	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	164	ARG	1	0.713	0.827	2.778	-0.339	0.375	0.673	-0.221	-1.167	0.000
136	A	165	VAL	0	0.029	0.016	4.364	-0.005	0.154	-0.001	-0.016	-0.143	0.000
137	A	166	GLY	0	-0.011	-0.007	4.790	-0.025	0.096	-0.001	-0.004	-0.116	0.000
138	A	167	ASP	-1	-0.747	-0.817	5.925	-0.337	-0.337	0.000	0.000	0.000	0.000
139	A	168	ASP	-1	-0.883	-0.923	7.792	0.117	0.117	0.000	0.000	0.000	0.000
140	A	169	LEU	0	-0.053	-0.033	10.737	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	170	ILE	0	-0.008	-0.012	13.449	0.024	0.024	0.000	0.000	0.000	0.000
142	A	171	LEU	0	0.029	0.014	16.329	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	172	VAL	0	0.010	0.012	19.010	0.009	0.009	0.000	0.000	0.000	0.000
144	A	173	SER	0	0.003	0.006	22.294	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	174	VAL	0	0.011	0.001	24.036	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	175	SER	0	0.011	0.018	26.429	0.001	0.001	0.000	0.000	0.000	0.000
147	A	176	SER	0	-0.043	-0.054	28.816	0.000	0.000	0.000	0.000	0.000	0.000
148	A	177	GLU	-1	-0.930	-0.960	26.969	-0.031	-0.031	0.000	0.000	0.000	0.000
149	A	178	ARG	1	0.782	0.914	27.160	0.004	0.004	0.000	0.000	0.000	0.000
150	A	179	TYR	0	0.006	-0.009	21.817	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	180	LEU	0	0.002	0.020	19.627	0.005	0.005	0.000	0.000	0.000	0.000
152	A	181	HIS	1	0.793	0.873	21.770	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	182	LEU	0	0.044	0.034	22.787	0.002	0.002	0.000	0.000	0.000	0.000
154	A	183	SER	0	-0.058	-0.030	24.962	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	184	THR	0	0.026	0.002	28.225	0.003	0.003	0.000	0.000	0.000	0.000
156	A	185	ALA	0	-0.018	-0.011	30.295	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	186	SER	0	-0.022	-0.007	33.566	0.002	0.002	0.000	0.000	0.000	0.000
158	A	187	GLY	0	0.038	0.010	34.099	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	188	GLU	-1	-0.979	-0.999	32.956	0.039	0.039	0.000	0.000	0.000	0.000
160	A	189	LEU	0	-0.061	-0.003	26.530	0.004	0.004	0.000	0.000	0.000	0.000
161	A	190	GLN	0	0.035	0.013	29.165	0.000	0.000	0.000	0.000	0.000	0.000
162	A	191	VAL	0	0.033	-0.001	24.217	0.002	0.002	0.000	0.000	0.000	0.000
163	A	192	ASP	-1	-0.786	-0.877	26.507	0.018	0.018	0.000	0.000	0.000	0.000
164	A	193	ALA	0	0.080	0.051	26.111	0.000	0.000	0.000	0.000	0.000	0.000
165	A	194	SER	0	-0.003	-0.011	26.969	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	195	PHE	0	0.082	0.021	27.248	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	196	MET	0	-0.037	-0.009	26.835	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	197	GLN	0	0.028	0.010	21.188	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	198	THR	0	-0.023	-0.018	19.744	0.005	0.005	0.000	0.000	0.000	0.000
170	A	199	LEU	0	-0.024	0.008	15.248	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	200	TRP	0	0.017	-0.010	15.304	0.021	0.021	0.000	0.000	0.000	0.000
172	A	201	ASN	0	-0.050	-0.030	10.771	0.013	0.013	0.000	0.000	0.000	0.000
173	A	202	MET	0	0.033	0.024	10.642	0.003	0.003	0.000	0.000	0.000	0.000
174	A	203	ASN	0	-0.013	-0.020	8.908	-0.067	-0.067	0.000	0.000	0.000	0.000
175	A	204	PRO	0	0.056	0.016	8.740	-0.036	-0.036	0.000	0.000	0.000	0.000
176	A	205	ILE	0	-0.020	0.013	11.665	0.091	0.091	0.000	0.000	0.000	0.000

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