FMO DATABASE

FMODB ID: YZYM2

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	-1879823.830781
FMO2-HF: Nuclear repulsion	1808397.368897
FMO2-HF: Total energy	-71426.461884
FMO2-MP2: Total energy	-71626.97821

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.
-0.663	2.211	0.456	-1.093	-2.235	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 : -0.006 / q_NPA : -0.015

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	-0.027	-0.018	3.686	-1.351	0.782	0.000	-0.913	-1.219	0.002
4	A	14	LEU	0	0.061	0.038	5.543	0.134	0.134	0.000	0.000	0.000	0.000
5	A	15	ARG	1	0.760	0.877	8.131	0.239	0.239	0.000	0.000	0.000	0.000
6	A	16	THR	0	-0.003	-0.017	12.350	0.033	0.033	0.000	0.000	0.000	0.000
7	A	17	ASP	-1	-0.880	-0.959	15.746	-0.066	-0.066	0.000	0.000	0.000	0.000
8	A	18	ASP	-1	-0.832	-0.902	11.378	-0.060	-0.060	0.000	0.000	0.000	0.000
9	A	19	GLU	-1	-0.847	-0.910	15.095	0.073	0.073	0.000	0.000	0.000	0.000
10	A	20	VAL	0	-0.062	-0.036	12.697	0.046	0.046	0.000	0.000	0.000	0.000
11	A	21	VAL	0	0.030	0.026	14.840	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	22	LEU	0	0.017	0.002	14.872	0.017	0.017	0.000	0.000	0.000	0.000
13	A	23	GLN	0	0.001	-0.013	14.313	0.039	0.039	0.000	0.000	0.000	0.000
14	A	24	CYS	0	0.015	0.017	16.241	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	25	SER	0	0.027	0.006	18.151	0.027	0.027	0.000	0.000	0.000	0.000
16	A	26	ALA	0	0.015	0.017	20.164	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	27	THR	0	-0.033	-0.035	23.783	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	28	VAL	0	-0.001	0.009	23.380	0.003	0.003	0.000	0.000	0.000	0.000
19	A	29	LEU	0	0.013	0.013	18.562	0.004	0.004	0.000	0.000	0.000	0.000
20	A	30	LYS	1	0.923	0.965	11.051	-0.256	-0.256	0.000	0.000	0.000	0.000
21	A	31	GLU	-1	-0.938	-0.974	12.986	0.415	0.415	0.000	0.000	0.000	0.000
22	A	32	GLN	0	-0.085	-0.044	16.011	0.004	0.004	0.000	0.000	0.000	0.000
23	A	33	LEU	0	-0.019	-0.010	19.555	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	34	LYS	1	0.851	0.925	12.933	-0.345	-0.345	0.000	0.000	0.000	0.000
25	A	35	LEU	0	-0.013	0.000	19.210	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	36	CYS	0	-0.001	0.009	18.910	0.018	0.018	0.000	0.000	0.000	0.000
27	A	37	LEU	0	0.007	-0.005	19.944	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	38	ALA	0	0.008	0.005	21.910	0.007	0.007	0.000	0.000	0.000	0.000
29	A	39	ALA	0	0.015	-0.005	24.689	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	40	GLU	-1	-0.862	-0.927	27.800	0.065	0.065	0.000	0.000	0.000	0.000
31	A	41	GLY	0	0.027	-0.017	30.558	0.000	0.000	0.000	0.000	0.000	0.000
32	A	42	PHE	0	-0.044	-0.025	31.163	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	43	GLY	0	0.003	-0.002	35.326	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	44	ASN	0	-0.027	-0.008	32.950	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	45	ARG	1	0.803	0.869	32.752	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	46	LEU	0	0.009	0.014	31.437	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	47	CYS	0	-0.048	-0.010	26.390	0.002	0.002	0.000	0.000	0.000	0.000
38	A	48	PHE	0	-0.039	-0.016	27.253	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	49	LEU	0	-0.038	-0.024	22.973	0.005	0.005	0.000	0.000	0.000	0.000
40	A	50	GLU	-1	-0.836	-0.927	23.210	0.112	0.112	0.000	0.000	0.000	0.000
41	A	51	PRO	0	-0.038	-0.013	22.554	0.016	0.016	0.000	0.000	0.000	0.000
42	A	52	THR	0	0.011	0.001	19.438	0.014	0.014	0.000	0.000	0.000	0.000
43	A	61	ASP	-1	-0.810	-0.913	21.770	0.195	0.195	0.000	0.000	0.000	0.000
44	A	62	LEU	0	0.011	-0.010	18.672	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	63	ALA	0	-0.052	-0.026	22.270	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	64	ILE	0	-0.013	-0.011	24.932	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	65	CYS	0	-0.011	0.004	20.498	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	66	CYS	0	-0.039	0.000	19.497	0.012	0.012	0.000	0.000	0.000	0.000
49	A	67	PHE	0	-0.017	-0.018	19.117	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	68	THR	0	-0.007	-0.017	18.416	0.011	0.011	0.000	0.000	0.000	0.000
51	A	69	LEU	0	-0.030	-0.017	13.818	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	70	GLU	-1	-0.790	-0.882	17.969	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	71	GLN	0	-0.011	-0.007	20.176	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	72	SER	0	0.028	-0.006	16.424	0.003	0.003	0.000	0.000	0.000	0.000
55	A	73	LEU	0	-0.050	-0.002	18.613	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	74	SER	0	0.057	0.028	20.967	0.006	0.006	0.000	0.000	0.000	0.000
57	A	75	VAL	0	0.073	0.028	21.877	0.005	0.005	0.000	0.000	0.000	0.000
58	A	76	ARG	1	0.832	0.916	24.726	0.053	0.053	0.000	0.000	0.000	0.000
59	A	77	ALA	0	0.036	0.016	24.232	0.004	0.004	0.000	0.000	0.000	0.000
60	A	78	LEU	0	0.010	0.017	24.868	0.003	0.003	0.000	0.000	0.000	0.000
61	A	79	GLN	0	0.034	0.004	26.738	0.001	0.001	0.000	0.000	0.000	0.000
62	A	80	GLU	-1	-0.856	-0.916	29.469	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	81	MET	0	-0.002	0.007	26.283	0.003	0.003	0.000	0.000	0.000	0.000
64	A	82	LEU	0	-0.005	0.006	29.651	0.004	0.004	0.000	0.000	0.000	0.000
65	A	83	ALA	0	-0.037	-0.017	32.415	0.003	0.003	0.000	0.000	0.000	0.000
66	A	84	ASN	0	-0.116	-0.060	33.829	0.002	0.002	0.000	0.000	0.000	0.000
67	A	85	THR	0	-0.050	-0.018	33.390	0.002	0.002	0.000	0.000	0.000	0.000
68	A	97	GLY	0	0.037	0.015	19.754	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	98	HIS	0	0.035	0.051	14.894	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	99	ARG	1	0.881	0.930	14.511	0.098	0.098	0.000	0.000	0.000	0.000
71	A	100	THR	0	-0.035	-0.023	8.947	0.003	0.003	0.000	0.000	0.000	0.000
72	A	101	LEU	0	0.038	0.030	10.840	0.022	0.022	0.000	0.000	0.000	0.000
73	A	102	LEU	0	-0.064	-0.039	10.621	-0.066	-0.066	0.000	0.000	0.000	0.000
74	A	103	TYR	0	-0.017	-0.033	8.923	0.046	0.046	0.000	0.000	0.000	0.000
75	A	104	GLY	0	0.036	0.022	14.392	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	105	HIS	0	-0.079	-0.038	15.616	0.018	0.018	0.000	0.000	0.000	0.000
77	A	106	ALA	0	0.033	0.012	18.372	0.008	0.008	0.000	0.000	0.000	0.000
78	A	107	ILE	0	-0.045	-0.041	16.191	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	108	LEU	0	0.010	0.017	19.679	0.008	0.008	0.000	0.000	0.000	0.000
80	A	109	LEU	0	0.008	-0.010	17.590	0.000	0.000	0.000	0.000	0.000	0.000
81	A	110	ARG	1	0.921	0.984	21.650	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	111	HIS	0	0.017	0.033	23.024	0.002	0.002	0.000	0.000	0.000	0.000
83	A	112	ALA	0	0.023	0.001	22.234	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	113	HIS	0	-0.038	-0.002	24.356	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	114	SER	0	0.007	-0.025	27.556	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	115	ARG	1	0.798	0.895	27.645	-0.053	-0.053	0.000	0.000	0.000	0.000
87	A	116	MET	0	-0.003	0.036	28.997	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	117	TYR	0	-0.044	-0.052	25.210	0.004	0.004	0.000	0.000	0.000	0.000
89	A	118	LEU	0	0.015	0.013	21.620	0.000	0.000	0.000	0.000	0.000	0.000
90	A	119	SER	0	-0.035	-0.016	25.393	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	120	CYS	0	0.003	0.020	27.631	0.005	0.005	0.000	0.000	0.000	0.000
92	A	121	LEU	0	-0.033	-0.002	29.179	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	122	THR	0	0.029	-0.001	32.808	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	123	THR	0	-0.073	-0.054	35.787	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	124	SER	0	0.013	-0.024	35.429	0.001	0.001	0.000	0.000	0.000	0.000
96	A	125	ARG	1	0.815	0.915	36.242	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	126	SER	0	0.017	0.012	36.268	0.004	0.004	0.000	0.000	0.000	0.000
98	A	127	MET	0	-0.035	0.006	38.139	0.000	0.000	0.000	0.000	0.000	0.000
99	A	128	THR	0	0.000	-0.015	40.594	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	129	ASP	-1	-0.863	-0.929	39.750	0.020	0.020	0.000	0.000	0.000	0.000
101	A	130	LYS	1	0.881	0.932	31.873	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	131	LEU	0	-0.002	0.001	35.292	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	132	ALA	0	-0.070	-0.035	31.318	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	133	PHE	0	0.007	0.013	31.601	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	134	ASP	-1	-0.747	-0.854	31.072	0.032	0.032	0.000	0.000	0.000	0.000
106	A	135	VAL	0	-0.007	-0.005	25.662	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	136	GLY	0	0.039	0.005	28.870	0.005	0.005	0.000	0.000	0.000	0.000
108	A	137	LEU	0	-0.035	0.006	27.116	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	138	GLN	0	0.024	0.012	29.799	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	139	GLU	-1	-0.826	-0.908	30.932	0.021	0.021	0.000	0.000	0.000	0.000
111	A	140	ASP	-1	-0.847	-0.906	32.384	0.001	0.001	0.000	0.000	0.000	0.000
112	A	141	ALA	0	0.009	-0.003	28.230	0.001	0.001	0.000	0.000	0.000	0.000
113	A	142	THR	0	-0.050	-0.040	29.691	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	143	GLY	0	0.008	0.001	32.225	0.003	0.003	0.000	0.000	0.000	0.000
115	A	144	GLU	-1	-0.902	-0.973	28.941	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	145	ALA	0	-0.010	0.000	28.163	0.000	0.000	0.000	0.000	0.000	0.000
117	A	146	CYS	0	-0.050	-0.016	26.839	0.003	0.003	0.000	0.000	0.000	0.000
118	A	147	TRP	0	0.000	0.005	22.700	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	148	TRP	0	-0.004	-0.016	20.616	0.004	0.004	0.000	0.000	0.000	0.000
120	A	149	THR	0	-0.028	-0.017	19.773	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	150	MET	0	-0.023	0.020	14.234	0.013	0.013	0.000	0.000	0.000	0.000
122	A	151	HIS	0	-0.006	-0.014	16.213	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	152	PRO	0	-0.010	-0.009	13.300	0.014	0.014	0.000	0.000	0.000	0.000
124	A	153	ALA	0	0.048	0.044	13.441	0.009	0.009	0.000	0.000	0.000	0.000
125	A	154	SER	0	-0.036	-0.025	13.262	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	155	LYS	1	0.970	0.965	14.115	0.058	0.058	0.000	0.000	0.000	0.000
127	A	156	GLN	0	-0.006	0.015	10.064	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	157	ARG	1	0.790	0.894	5.429	0.194	0.194	0.000	0.000	0.000	0.000
129	A	158	SER	0	-0.005	-0.013	11.459	0.028	0.028	0.000	0.000	0.000	0.000
130	A	159	GLU	-1	-0.773	-0.896	13.728	-0.103	-0.103	0.000	0.000	0.000	0.000
131	A	160	GLY	0	-0.023	-0.009	15.517	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	161	GLU	-1	-0.831	-0.893	8.580	-0.423	-0.423	0.000	0.000	0.000	0.000
133	A	162	LYS	1	0.935	0.971	7.355	0.509	0.509	0.000	0.000	0.000	0.000
134	A	163	VAL	0	0.031	0.024	8.089	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	164	ARG	1	0.716	0.815	2.652	-0.355	0.293	0.457	-0.179	-0.926	0.000
136	A	165	VAL	0	0.002	-0.003	4.867	0.134	0.134	0.000	0.000	0.000	0.000
137	A	166	GLY	0	0.001	0.003	5.095	0.147	0.240	-0.001	-0.001	-0.090	0.000
138	A	167	ASP	-1	-0.736	-0.820	6.226	-0.222	-0.222	0.000	0.000	0.000	0.000
139	A	168	ASP	-1	-0.864	-0.902	7.937	0.213	0.213	0.000	0.000	0.000	0.000
140	A	169	LEU	0	-0.081	-0.042	10.838	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	170	ILE	0	0.018	0.004	13.565	0.021	0.021	0.000	0.000	0.000	0.000
142	A	171	LEU	0	0.015	0.005	16.311	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	172	VAL	0	-0.007	-0.001	19.178	0.008	0.008	0.000	0.000	0.000	0.000
144	A	173	SER	0	-0.001	0.006	22.645	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	174	VAL	0	0.009	-0.019	24.338	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	175	SER	0	-0.014	0.000	26.715	0.000	0.000	0.000	0.000	0.000	0.000
147	A	176	SER	0	-0.047	-0.046	29.026	0.001	0.001	0.000	0.000	0.000	0.000
148	A	177	GLU	-1	-0.936	-0.957	27.437	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	178	ARG	1	0.797	0.923	27.387	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	179	TYR	0	-0.011	-0.007	22.036	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	180	LEU	0	0.031	0.024	20.023	0.003	0.003	0.000	0.000	0.000	0.000
152	A	181	HIS	1	0.797	0.884	22.251	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	182	LEU	0	0.040	0.026	23.273	0.002	0.002	0.000	0.000	0.000	0.000
154	A	183	SER	0	-0.075	-0.026	25.398	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	184	THR	0	0.021	-0.014	28.686	0.005	0.005	0.000	0.000	0.000	0.000
156	A	185	ALA	0	-0.023	-0.005	30.709	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	186	SER	0	-0.022	-0.002	33.958	0.002	0.002	0.000	0.000	0.000	0.000
158	A	187	GLY	0	0.038	0.010	34.196	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	188	GLU	-1	-0.954	-0.996	32.869	0.052	0.052	0.000	0.000	0.000	0.000
160	A	189	LEU	0	-0.031	0.005	26.745	0.003	0.003	0.000	0.000	0.000	0.000
161	A	190	GLN	0	0.031	0.014	29.005	0.003	0.003	0.000	0.000	0.000	0.000
162	A	191	VAL	0	0.032	0.014	24.822	0.003	0.003	0.000	0.000	0.000	0.000
163	A	192	ASP	-1	-0.813	-0.888	27.075	0.034	0.034	0.000	0.000	0.000	0.000
164	A	193	ALA	0	0.078	0.044	26.610	0.002	0.002	0.000	0.000	0.000	0.000
165	A	194	SER	0	0.009	-0.006	27.371	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	195	PHE	0	0.086	0.026	27.564	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	196	MET	0	-0.040	-0.008	27.226	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	197	GLN	0	0.033	0.014	21.580	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	198	THR	0	-0.031	-0.029	20.117	0.006	0.006	0.000	0.000	0.000	0.000
170	A	199	LEU	0	-0.023	0.009	15.575	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	200	TRP	0	0.014	-0.013	15.741	0.020	0.020	0.000	0.000	0.000	0.000
172	A	201	ASN	0	-0.042	-0.034	11.134	0.023	0.023	0.000	0.000	0.000	0.000
173	A	202	MET	0	0.019	0.017	11.192	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	203	ASN	0	0.009	-0.013	9.007	-0.054	-0.054	0.000	0.000	0.000	0.000
175	A	204	PRO	0	0.036	0.016	9.253	-0.039	-0.039	0.000	0.000	0.000	0.000
176	A	205	ILE	0	-0.025	0.007	12.081	0.089	0.089	0.000	0.000	0.000	0.000

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