FMO DATABASE

FMODB ID: 2LQ2R

Calculation Name: 4EMO-A-Xray540

Preferred Name: Sharpin/RBCK1/RNF31

Target Type: PROTEIN COMPLEX

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4EMO

Chain ID: A

ChEMBL ID: CHEMBL4296109

UniProt ID: Q9H0F6

Base Structure: X-ray

Registration Date: 2025-07-09

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	185
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-729855.196425
FMO2-HF: Nuclear repulsion	691426.785968
FMO2-HF: Total energy	-38428.410456
FMO2-MP2: Total energy	-38541.668271

3D Structure Molmil

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:18:ALA)

Summations of interaction energy for fragment #1(A:18:ALA)

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.
-4.06	0.484	3.11	-3.883	-3.771	-0.01

Interaction energy analysis for fragmet #1(A:18:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.161 / q_NPA : 0.011

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].
4	A	19	ALA	0	-0.079	0.097	4.528	0.261	0.419	-0.001	-0.064	-0.093	0.000
5	A	20	VAL	0	0.115	-0.121	3.753	-0.209	0.866	-0.015	-0.558	-0.502	0.003
6	A	20	VAL	0	-0.100	0.101	6.580	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	21	LEU	0	0.103	-0.075	6.807	0.200	0.200	0.000	0.000	0.000	0.000
8	A	21	LEU	0	-0.139	0.099	8.459	0.009	0.009	0.000	0.000	0.000	0.000
9	A	22	MET	0	0.073	-0.143	9.369	0.007	0.007	0.000	0.000	0.000	0.000
10	A	22	MET	0	-0.116	0.091	13.405	0.026	0.026	0.000	0.000	0.000	0.000
11	A	23	ALA	0	0.106	-0.042	11.863	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	23	ALA	0	-0.035	0.065	12.330	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	24	VAL	0	-0.090	-0.124	13.633	0.030	0.030	0.000	0.000	0.000	0.000
14	A	24	VAL	0	-0.027	0.103	16.464	0.006	0.006	0.000	0.000	0.000	0.000
15	A	25	HIS	0	0.093	-0.104	16.935	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	25	HIS	0	-0.061	0.091	18.012	0.004	0.004	0.000	0.000	0.000	0.000
17	A	26	ALA	0	0.112	-0.086	19.522	0.017	0.017	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.063	0.121	20.855	0.003	0.003	0.000	0.000	0.000	0.000
19	A	27	ALA	0	0.124	-0.085	21.794	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.108	0.110	25.927	0.002	0.002	0.000	0.000	0.000	0.000
21	A	28	VAL	0	0.096	-0.126	21.808	0.016	0.016	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.124	0.105	19.798	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	29	ARG	0	0.087	-0.125	23.236	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.848	1.092	27.472	0.057	0.057	0.000	0.000	0.000	0.000
25	A	30	PRO	0	0.025	-0.095	24.712	0.006	0.006	0.000	0.000	0.000	0.000
26	A	31	LEU	0	0.030	-0.089	25.921	0.000	0.000	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.072	0.162	27.056	0.001	0.001	0.000	0.000	0.000	0.000
28	A	32	GLY	0	-0.011	-0.096	27.726	0.005	0.005	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.042	-0.024	29.299	0.005	0.005	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.041	0.124	29.325	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.011	-0.082	31.016	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	35	PRO	0	-0.071	-0.058	32.854	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	36	ASP	0	0.038	-0.002	34.428	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.988	-0.848	36.028	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.164	-0.073	30.277	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.086	0.097	29.320	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	GLU	0	0.034	-0.119	30.037	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.979	-0.841	28.248	-0.107	-0.107	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.080	-0.117	26.747	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.108	0.076	26.972	0.001	0.001	0.000	0.000	0.000	0.000
41	A	40	GLN	0	0.045	-0.163	24.369	0.005	0.005	0.000	0.000	0.000	0.000
42	A	40	GLN	0	-0.033	0.150	23.586	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	41	LEU	0	0.081	-0.048	23.174	0.002	0.002	0.000	0.000	0.000	0.000
44	A	41	LEU	0	-0.076	0.090	22.151	0.002	0.002	0.000	0.000	0.000	0.000
45	A	42	ARG	0	-0.030	-0.122	19.125	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	42	ARG	1	0.852	1.021	17.580	0.194	0.194	0.000	0.000	0.000	0.000
47	A	43	ARG	0	0.131	-0.026	15.450	0.035	0.035	0.000	0.000	0.000	0.000
48	A	43	ARG	1	0.845	1.032	13.101	0.424	0.424	0.000	0.000	0.000	0.000
49	A	44	LEU	0	0.103	-0.143	13.923	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	44	LEU	0	-0.057	0.137	14.855	0.011	0.011	0.000	0.000	0.000	0.000
51	A	45	GLN	0	0.012	-0.098	10.694	0.033	0.033	0.000	0.000	0.000	0.000
52	A	45	GLN	0	-0.084	0.078	8.344	0.056	0.056	0.000	0.000	0.000	0.000
53	A	46	LEU	0	0.124	-0.104	9.731	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	46	LEU	0	-0.139	0.116	10.072	0.013	0.013	0.000	0.000	0.000	0.000
55	A	47	SER	0	0.075	-0.096	5.067	0.037	0.045	-0.002	-0.004	-0.003	0.000
56	A	47	SER	0	-0.030	0.084	4.128	0.007	0.118	0.000	-0.063	-0.048	0.000
57	A	48	ALA	0	0.171	-0.065	3.326	-0.418	-0.489	0.002	0.229	-0.160	0.000
58	A	48	ALA	0	-0.091	0.102	2.438	0.345	0.700	0.499	-0.418	-0.435	0.001
59	A	49	ASP	0	0.063	-0.111	2.910	-3.033	-1.018	0.171	-1.391	-0.795	-0.014
60	A	49	ASP	-1	-0.902	-0.788	6.409	0.576	0.576	0.000	0.000	0.000	0.000
61	A	50	PRO	0	-0.079	-0.128	2.512	-0.587	0.269	0.334	-0.371	-0.819	0.001
62	A	51	GLU	0	0.054	-0.035	4.213	0.003	0.040	0.001	-0.042	0.004	0.000
63	A	51	GLU	-1	-0.981	-0.821	7.480	0.308	0.308	0.000	0.000	0.000	0.000
64	A	52	ARG	0	-0.015	-0.120	7.056	-0.136	-0.136	0.000	0.000	0.000	0.000
65	A	52	ARG	1	0.715	0.976	8.895	-0.440	-0.440	0.000	0.000	0.000	0.000
66	A	53	PRO	0	0.080	-0.076	7.670	0.067	0.067	0.000	0.000	0.000	0.000
67	A	54	GLY	0	-0.011	-0.011	7.979	-0.206	-0.206	0.000	0.000	0.000	0.000
68	A	55	ARG	0	0.095	0.050	8.850	-0.105	-0.105	0.000	0.000	0.000	0.000
69	A	55	ARG	1	0.853	1.040	9.670	-0.379	-0.379	0.000	0.000	0.000	0.000
70	A	56	PHE	0	0.012	-0.110	7.239	0.194	0.194	0.000	0.000	0.000	0.000
71	A	56	PHE	0	-0.047	0.109	7.241	0.015	0.015	0.000	0.000	0.000	0.000
72	A	57	ARG	0	0.073	-0.096	7.216	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	57	ARG	1	0.867	1.063	2.514	-0.351	-0.351	2.121	-1.201	-0.920	-0.001
74	A	58	LEU	0	0.186	-0.112	8.739	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	58	LEU	0	-0.158	0.104	12.579	0.006	0.006	0.000	0.000	0.000	0.000
76	A	59	GLU	0	0.070	-0.162	9.542	0.078	0.078	0.000	0.000	0.000	0.000
77	A	59	GLU	-1	-0.879	-0.740	5.884	-0.950	-0.950	0.000	0.000	0.000	0.000
78	A	60	LEU	0	0.087	-0.088	10.663	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	60	LEU	0	-0.139	0.073	15.140	0.010	0.010	0.000	0.000	0.000	0.000
80	A	61	LEU	0	0.106	-0.113	13.267	0.007	0.007	0.000	0.000	0.000	0.000
81	A	61	LEU	0	-0.098	0.108	10.405	0.000	0.000	0.000	0.000	0.000	0.000
82	A	62	GLY	0	0.017	-0.080	13.981	0.055	0.055	0.000	0.000	0.000	0.000
83	A	63	ALA	0	0.060	-0.034	16.901	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	63	ALA	0	-0.048	0.115	21.501	0.005	0.005	0.000	0.000	0.000	0.000
85	A	64	GLY	0	-0.027	-0.090	19.630	0.016	0.016	0.000	0.000	0.000	0.000
86	A	65	PRO	0	-0.012	-0.008	17.636	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	66	GLY	0	0.008	-0.008	16.954	0.028	0.028	0.000	0.000	0.000	0.000
88	A	67	ALA	0	0.067	0.020	17.823	0.012	0.012	0.000	0.000	0.000	0.000
89	A	67	ALA	0	-0.073	0.085	17.897	0.006	0.006	0.000	0.000	0.000	0.000
90	A	68	VAL	0	0.040	-0.113	14.822	-0.056	-0.056	0.000	0.000	0.000	0.000
91	A	68	VAL	0	-0.051	0.098	14.599	0.005	0.005	0.000	0.000	0.000	0.000
92	A	69	ASN	0	0.061	-0.057	11.719	0.035	0.035	0.000	0.000	0.000	0.000
93	A	69	ASN	0	-0.034	0.082	10.520	0.041	0.041	0.000	0.000	0.000	0.000
94	A	70	LEU	0	0.042	-0.126	12.625	0.004	0.004	0.000	0.000	0.000	0.000
95	A	70	LEU	0	-0.045	0.108	14.808	0.007	0.007	0.000	0.000	0.000	0.000
96	A	71	GLU	0	0.059	-0.126	9.663	-0.052	-0.052	0.000	0.000	0.000	0.000
97	A	71	GLU	-1	-0.954	-0.824	7.445	-0.235	-0.235	0.000	0.000	0.000	0.000
98	A	72	TRP	0	-0.028	-0.156	10.982	0.025	0.025	0.000	0.000	0.000	0.000
99	A	72	TRP	0	-0.037	0.130	13.886	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	73	PRO	0	0.048	-0.076	10.796	0.009	0.009	0.000	0.000	0.000	0.000
101	A	74	LEU	0	0.155	-0.033	11.514	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	74	LEU	0	-0.113	0.154	11.871	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	75	GLU	0	0.063	-0.095	13.350	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	75	GLU	-1	-0.930	-0.861	13.525	0.249	0.249	0.000	0.000	0.000	0.000
105	A	76	SER	0	0.011	-0.115	15.317	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	76	SER	0	-0.049	0.063	15.771	0.005	0.005	0.000	0.000	0.000	0.000
107	A	77	VAL	0	0.023	-0.068	17.097	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	77	VAL	0	-0.118	0.095	15.852	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	78	SER	0	0.040	-0.080	18.427	0.014	0.014	0.000	0.000	0.000	0.000
110	A	78	SER	0	-0.018	0.075	22.357	0.001	0.001	0.000	0.000	0.000	0.000
111	A	79	TYR	0	0.075	-0.077	20.019	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	79	TYR	0	-0.117	0.037	18.663	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	80	THR	0	-0.061	-0.113	21.268	0.012	0.012	0.000	0.000	0.000	0.000
114	A	80	THR	0	-0.009	0.082	24.934	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	81	ILE	0	0.174	-0.077	24.646	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	81	ILE	0	-0.105	0.103	23.299	0.001	0.001	0.000	0.000	0.000	0.000
117	A	82	ARG	0	0.052	-0.157	26.233	0.007	0.007	0.000	0.000	0.000	0.000
118	A	82	ARG	1	0.892	1.112	28.078	0.008	0.008	0.000	0.000	0.000	0.000
119	A	83	GLY	0	-0.030	-0.091	28.656	0.001	0.001	0.000	0.000	0.000	0.000
120	A	84	PRO	0	-0.002	-0.013	28.432	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	85	THR	0	0.019	0.003	27.200	0.000	0.000	0.000	0.000	0.000	0.000
122	A	85	THR	0	-0.034	0.094	28.149	0.002	0.002	0.000	0.000	0.000	0.000
123	A	86	GLN	0	0.184	-0.056	26.823	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	86	GLN	0	-0.096	0.094	27.923	0.000	0.000	0.000	0.000	0.000	0.000
125	A	87	HIS	0	0.021	-0.110	23.404	0.011	0.011	0.000	0.000	0.000	0.000
126	A	87	HIS	0	-0.006	0.148	22.248	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	88	GLU	0	0.141	-0.096	24.166	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	88	GLU	-1	-1.055	-0.850	25.342	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	89	LEU	0	0.119	-0.089	20.180	0.014	0.014	0.000	0.000	0.000	0.000
130	A	89	LEU	0	-0.079	0.085	16.738	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	90	GLN	0	0.064	-0.099	21.391	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	90	GLN	0	-0.094	0.099	23.361	0.002	0.002	0.000	0.000	0.000	0.000
133	A	91	PRO	0	-0.020	-0.091	18.351	0.012	0.012	0.000	0.000	0.000	0.000
134	A	92	PRO	0	0.027	0.011	17.766	0.004	0.004	0.000	0.000	0.000	0.000
135	A	93	PRO	0	-0.011	-0.022	20.785	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	94	GLY	0	0.003	0.008	21.990	0.002	0.002	0.000	0.000	0.000	0.000
137	A	95	GLY	0	-0.007	0.013	20.077	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	96	PRO	0	-0.039	-0.025	19.156	0.000	0.000	0.000	0.000	0.000	0.000
139	A	97	GLY	0	0.045	0.022	22.090	0.001	0.001	0.000	0.000	0.000	0.000
140	A	98	THR	0	0.046	0.016	22.822	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	98	THR	0	-0.037	0.075	25.078	0.001	0.001	0.000	0.000	0.000	0.000
142	A	99	LEU	0	0.060	-0.091	22.247	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	99	LEU	0	-0.070	0.090	19.655	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	100	SER	0	0.069	-0.057	23.672	0.008	0.008	0.000	0.000	0.000	0.000
145	A	100	SER	0	0.000	0.063	26.825	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	101	MET	0	0.052	-0.071	22.309	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	101	MET	0	-0.104	0.082	18.614	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	102	HIS	0	0.112	-0.116	23.718	0.010	0.010	0.000	0.000	0.000	0.000
149	A	102	HIS	0	-0.093	0.103	27.180	0.002	0.002	0.000	0.000	0.000	0.000
150	A	103	PHE	0	0.054	-0.077	24.288	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	103	PHE	0	-0.100	0.081	20.130	0.001	0.001	0.000	0.000	0.000	0.000
152	A	104	LEU	0	0.168	-0.120	24.933	0.008	0.008	0.000	0.000	0.000	0.000
153	A	104	LEU	0	-0.064	0.140	24.221	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	105	ASN	0	-0.008	-0.078	26.321	0.004	0.004	0.000	0.000	0.000	0.000
155	A	105	ASN	0	-0.085	0.035	25.943	0.007	0.007	0.000	0.000	0.000	0.000
156	A	106	PRO	0	0.069	-0.083	26.379	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	107	GLN	0	0.146	0.028	26.432	0.006	0.006	0.000	0.000	0.000	0.000
158	A	107	GLN	0	-0.081	0.094	25.368	0.003	0.003	0.000	0.000	0.000	0.000
159	A	108	GLU	0	-0.031	-0.140	22.428	0.012	0.012	0.000	0.000	0.000	0.000
160	A	108	GLU	-1	-0.903	-0.810	21.985	-0.106	-0.106	0.000	0.000	0.000	0.000
161	A	109	ALA	0	0.153	-0.092	21.674	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	109	ALA	0	-0.071	0.131	24.721	0.000	0.000	0.000	0.000	0.000	0.000
163	A	110	GLN	0	0.061	-0.134	22.633	0.005	0.005	0.000	0.000	0.000	0.000
164	A	110	GLN	0	-0.078	0.117	24.792	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	111	ARG	0	0.079	-0.092	21.263	0.017	0.017	0.000	0.000	0.000	0.000
166	A	111	ARG	1	0.893	1.073	19.244	0.046	0.046	0.000	0.000	0.000	0.000
167	A	112	TRP	0	0.067	-0.071	17.976	0.020	0.020	0.000	0.000	0.000	0.000
168	A	112	TRP	0	-0.063	0.084	13.312	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	113	ALA	0	0.120	-0.083	18.201	0.012	0.012	0.000	0.000	0.000	0.000
170	A	113	ALA	0	-0.093	0.078	22.209	0.000	0.000	0.000	0.000	0.000	0.000
171	A	114	VAL	0	-0.052	-0.115	19.839	0.015	0.015	0.000	0.000	0.000	0.000
172	A	114	VAL	0	-0.085	0.082	20.097	0.000	0.000	0.000	0.000	0.000	0.000
173	A	115	LEU	0	0.129	-0.101	16.084	0.031	0.031	0.000	0.000	0.000	0.000
174	A	115	LEU	0	-0.060	0.119	13.076	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	116	VAL	0	0.108	-0.092	15.270	0.040	0.040	0.000	0.000	0.000	0.000
176	A	116	VAL	0	-0.101	0.108	15.437	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	117	ARG	0	0.114	-0.106	16.275	0.026	0.026	0.000	0.000	0.000	0.000
178	A	117	ARG	1	0.813	1.056	20.183	-0.075	-0.075	0.000	0.000	0.000	0.000
179	A	118	GLY	0	-0.077	-0.121	16.960	0.011	0.011	0.000	0.000	0.000	0.000
180	A	119	ALA	0	0.109	0.008	12.798	0.045	0.045	0.000	0.000	0.000	0.000
181	A	119	ALA	0	-0.081	0.089	11.905	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	120	THR	0	-0.006	-0.069	13.202	0.051	0.051	0.000	0.000	0.000	0.000
183	A	120	THR	0	-0.073	0.053	16.030	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	121	VAL	0	-0.101	-0.144	15.713	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	121	VAL	0	0.022	0.021	14.040	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:ALA)