FMO DATABASE

FMODB ID: 7M7GK

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	OptAll
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	-729683.789595
FMO2-HF: Nuclear repulsion	691253.991041
FMO2-HF: Total energy	-38429.798555
FMO2-MP2: Total energy	-38542.932166

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.
-7.328	-4.48	8.724	-5.7	-5.874	-0.04

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 : 0.181 / q_NPA : 0.019

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	-0.082	0.109	4.754	0.212	0.412	-0.001	-0.089	-0.110	0.000
5	A	20	VAL	0	0.084	-0.116	3.856	-0.574	0.588	-0.012	-0.627	-0.523	0.002
6	A	20	VAL	0	-0.121	0.095	6.423	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	21	LEU	0	0.102	-0.085	6.751	0.256	0.256	0.000	0.000	0.000	0.000
8	A	21	LEU	0	-0.122	0.095	7.912	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	22	MET	0	0.061	-0.125	8.985	0.003	0.003	0.000	0.000	0.000	0.000
10	A	22	MET	0	-0.108	0.076	13.022	0.014	0.014	0.000	0.000	0.000	0.000
11	A	23	ALA	0	0.120	-0.071	11.416	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	23	ALA	0	-0.067	0.091	12.317	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	24	VAL	0	-0.037	-0.122	13.574	0.040	0.040	0.000	0.000	0.000	0.000
14	A	24	VAL	0	-0.056	0.107	15.925	0.005	0.005	0.000	0.000	0.000	0.000
15	A	25	HIS	0	0.060	-0.111	16.694	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	25	HIS	0	-0.043	0.098	18.128	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	26	ALA	0	0.139	-0.081	19.459	0.020	0.020	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.050	0.115	20.701	0.001	0.001	0.000	0.000	0.000	0.000
19	A	27	ALA	0	0.123	-0.074	21.877	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.112	0.099	26.070	0.002	0.002	0.000	0.000	0.000	0.000
21	A	28	VAL	0	0.082	-0.123	21.452	0.018	0.018	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.101	0.095	19.432	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	29	ARG	0	0.100	-0.108	22.894	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.745	1.042	26.855	0.066	0.066	0.000	0.000	0.000	0.000
25	A	30	PRO	0	-0.004	-0.102	24.279	0.007	0.007	0.000	0.000	0.000	0.000
26	A	31	LEU	0	0.059	-0.014	25.626	0.001	0.001	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.086	0.125	27.188	0.001	0.001	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.001	-0.115	27.391	0.005	0.005	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.077	-0.001	28.930	0.003	0.003	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.076	0.118	28.537	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	34	GLY	0	-0.004	-0.094	30.305	0.001	0.001	0.000	0.000	0.000	0.000
32	A	35	PRO	0	-0.034	-0.046	32.366	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	36	ASP	0	0.061	0.001	33.738	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.914	-0.829	35.729	-0.052	-0.052	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.100	-0.101	30.325	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.096	0.117	29.334	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	GLU	0	0.039	-0.103	29.798	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.911	-0.813	27.671	-0.115	-0.115	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.114	-0.108	26.698	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.112	0.082	27.197	0.002	0.002	0.000	0.000	0.000	0.000
41	A	40	GLN	0	0.059	-0.121	24.080	0.007	0.007	0.000	0.000	0.000	0.000
42	A	40	GLN	0	-0.093	0.100	23.063	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	41	LEU	0	0.112	-0.083	23.250	0.001	0.001	0.000	0.000	0.000	0.000
44	A	41	LEU	0	-0.104	0.100	22.249	0.002	0.002	0.000	0.000	0.000	0.000
45	A	42	ARG	0	-0.012	-0.135	19.422	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	42	ARG	1	0.765	1.006	17.551	0.220	0.220	0.000	0.000	0.000	0.000
47	A	43	ARG	0	0.169	-0.050	15.587	0.034	0.034	0.000	0.000	0.000	0.000
48	A	43	ARG	1	0.790	1.031	12.256	0.377	0.377	0.000	0.000	0.000	0.000
49	A	44	LEU	0	0.046	-0.121	13.811	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	44	LEU	0	-0.061	0.114	14.368	0.010	0.010	0.000	0.000	0.000	0.000
51	A	45	GLN	0	0.040	-0.079	10.685	0.048	0.048	0.000	0.000	0.000	0.000
52	A	45	GLN	0	-0.086	0.053	8.241	0.123	0.123	0.000	0.000	0.000	0.000
53	A	46	LEU	0	0.156	-0.089	9.265	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	46	LEU	0	-0.126	0.100	9.782	0.018	0.018	0.000	0.000	0.000	0.000
55	A	47	SER	0	0.033	-0.096	4.886	0.243	0.260	-0.002	-0.005	-0.010	0.000
56	A	47	SER	0	-0.038	0.052	4.139	-0.167	-0.053	0.001	-0.052	-0.063	0.000
57	A	48	ALA	0	0.166	-0.069	3.229	-0.911	-0.914	0.006	0.289	-0.292	0.000
58	A	48	ALA	0	-0.104	0.099	2.431	-0.063	0.475	0.707	-0.692	-0.553	0.004
59	A	49	ASP	0	0.063	-0.119	1.989	-4.921	-5.780	6.803	-3.387	-2.558	-0.044
60	A	49	ASP	-1	-0.877	-0.763	5.878	0.201	0.201	0.000	0.000	0.000	0.000
61	A	50	PRO	0	-0.049	-0.131	2.480	-0.740	0.341	0.324	-0.440	-0.966	0.001
62	A	51	GLU	0	0.091	-0.015	3.882	0.094	0.161	0.005	-0.058	-0.013	0.000
63	A	51	GLU	-1	-0.994	-0.826	7.290	-0.110	-0.110	0.000	0.000	0.000	0.000
64	A	52	ARG	0	-0.031	-0.112	7.119	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	52	ARG	1	0.632	0.918	8.525	-0.217	-0.217	0.000	0.000	0.000	0.000
66	A	53	PRO	0	0.095	-0.091	7.262	0.081	0.081	0.000	0.000	0.000	0.000
67	A	54	GLY	0	-0.022	-0.012	7.724	-0.195	-0.195	0.000	0.000	0.000	0.000
68	A	55	ARG	0	0.069	0.038	8.282	-0.078	-0.078	0.000	0.000	0.000	0.000
69	A	55	ARG	1	0.805	1.005	9.306	-0.312	-0.312	0.000	0.000	0.000	0.000
70	A	56	PHE	0	0.050	-0.102	6.552	0.183	0.183	0.000	0.000	0.000	0.000
71	A	56	PHE	0	-0.059	0.111	6.760	0.027	0.027	0.000	0.000	0.000	0.000
72	A	57	ARG	0	0.109	-0.085	6.790	0.013	0.013	0.000	0.000	0.000	0.000
73	A	57	ARG	1	0.759	1.010	2.779	0.637	1.168	0.893	-0.639	-0.786	-0.003
74	A	58	LEU	0	0.114	-0.100	8.218	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	58	LEU	0	-0.139	0.081	11.945	0.010	0.010	0.000	0.000	0.000	0.000
76	A	59	GLU	0	0.078	-0.127	9.317	0.032	0.032	0.000	0.000	0.000	0.000
77	A	59	GLU	-1	-0.858	-0.740	5.672	-1.166	-1.166	0.000	0.000	0.000	0.000
78	A	60	LEU	0	0.086	-0.102	10.409	0.031	0.031	0.000	0.000	0.000	0.000
79	A	60	LEU	0	-0.115	0.096	14.779	0.011	0.011	0.000	0.000	0.000	0.000
80	A	61	LEU	0	0.098	-0.089	13.247	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	61	LEU	0	-0.094	0.099	10.439	0.006	0.006	0.000	0.000	0.000	0.000
82	A	62	GLY	0	0.079	-0.058	13.997	0.059	0.059	0.000	0.000	0.000	0.000
83	A	63	ALA	0	0.055	-0.037	16.838	0.000	0.000	0.000	0.000	0.000	0.000
84	A	63	ALA	0	-0.058	0.120	21.494	0.004	0.004	0.000	0.000	0.000	0.000
85	A	64	GLY	0	-0.019	-0.103	19.428	0.025	0.025	0.000	0.000	0.000	0.000
86	A	65	PRO	0	-0.028	-0.015	18.002	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	66	GLY	0	0.030	0.005	17.262	0.025	0.025	0.000	0.000	0.000	0.000
88	A	67	ALA	0	0.099	0.027	18.304	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	67	ALA	0	-0.103	0.081	18.507	0.007	0.007	0.000	0.000	0.000	0.000
90	A	68	VAL	0	0.042	-0.125	15.288	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	68	VAL	0	-0.065	0.114	14.857	0.005	0.005	0.000	0.000	0.000	0.000
92	A	69	ASN	0	0.079	-0.070	11.878	0.060	0.060	0.000	0.000	0.000	0.000
93	A	69	ASN	0	-0.043	0.077	10.946	0.054	0.054	0.000	0.000	0.000	0.000
94	A	70	LEU	0	0.015	-0.120	12.872	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	70	LEU	0	-0.069	0.105	14.421	0.012	0.012	0.000	0.000	0.000	0.000
96	A	71	GLU	0	0.061	-0.137	9.317	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	71	GLU	-1	-0.837	-0.771	6.829	-0.715	-0.715	0.000	0.000	0.000	0.000
98	A	72	TRP	0	-0.025	-0.124	10.557	0.017	0.017	0.000	0.000	0.000	0.000
99	A	72	TRP	0	-0.013	0.114	13.077	0.000	0.000	0.000	0.000	0.000	0.000
100	A	73	PRO	0	0.076	-0.073	10.178	0.005	0.005	0.000	0.000	0.000	0.000
101	A	74	LEU	0	0.136	0.035	10.781	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	74	LEU	0	-0.141	0.103	11.111	0.000	0.000	0.000	0.000	0.000	0.000
103	A	75	GLU	0	0.060	-0.128	12.598	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	75	GLU	-1	-0.817	-0.761	12.924	0.213	0.213	0.000	0.000	0.000	0.000
105	A	76	SER	0	-0.015	-0.095	14.786	0.005	0.005	0.000	0.000	0.000	0.000
106	A	76	SER	0	-0.024	0.052	14.982	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	77	VAL	0	0.006	-0.110	16.482	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	77	VAL	0	-0.102	0.098	14.995	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	78	SER	0	0.098	-0.065	17.660	0.018	0.018	0.000	0.000	0.000	0.000
110	A	78	SER	0	-0.059	0.080	21.811	0.002	0.002	0.000	0.000	0.000	0.000
111	A	79	TYR	0	0.082	-0.096	19.455	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	79	TYR	0	-0.093	0.073	17.655	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	80	THR	0	-0.089	-0.121	20.822	0.014	0.014	0.000	0.000	0.000	0.000
114	A	80	THR	0	-0.018	0.081	24.489	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	81	ILE	0	0.144	-0.081	23.829	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	81	ILE	0	-0.096	0.101	23.451	0.002	0.002	0.000	0.000	0.000	0.000
117	A	82	ARG	0	0.047	-0.125	25.787	0.006	0.006	0.000	0.000	0.000	0.000
118	A	82	ARG	1	0.775	1.003	27.274	0.015	0.015	0.000	0.000	0.000	0.000
119	A	83	GLY	0	0.001	-0.101	28.257	0.001	0.001	0.000	0.000	0.000	0.000
120	A	84	PRO	0	-0.003	-0.017	28.024	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	85	THR	0	0.019	0.023	26.968	0.004	0.004	0.000	0.000	0.000	0.000
122	A	85	THR	0	-0.017	0.084	28.269	0.001	0.001	0.000	0.000	0.000	0.000
123	A	86	GLN	0	0.171	-0.061	26.154	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	86	GLN	0	-0.064	0.104	27.040	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	87	HIS	0	0.003	-0.096	22.687	0.012	0.012	0.000	0.000	0.000	0.000
126	A	87	HIS	0	-0.031	0.112	21.260	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	88	GLU	0	0.145	-0.092	23.572	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	88	GLU	-1	-0.920	-0.765	24.875	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	89	LEU	0	0.075	-0.091	19.806	0.016	0.016	0.000	0.000	0.000	0.000
130	A	89	LEU	0	-0.092	0.094	16.448	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	90	GLN	0	0.134	-0.094	20.921	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	90	GLN	0	-0.109	0.110	22.906	0.002	0.002	0.000	0.000	0.000	0.000
133	A	91	PRO	0	-0.017	-0.103	17.693	0.011	0.011	0.000	0.000	0.000	0.000
134	A	92	PRO	0	0.029	0.006	16.892	0.007	0.007	0.000	0.000	0.000	0.000
135	A	93	PRO	0	-0.011	-0.001	19.980	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	94	GLY	0	0.005	0.002	21.728	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	95	GLY	0	0.001	0.017	19.624	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	96	PRO	0	-0.040	-0.030	18.965	0.007	0.007	0.000	0.000	0.000	0.000
139	A	97	GLY	0	0.031	0.010	21.893	0.006	0.006	0.000	0.000	0.000	0.000
140	A	98	THR	0	0.024	0.014	22.405	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	98	THR	0	-0.030	0.068	24.436	0.000	0.000	0.000	0.000	0.000	0.000
142	A	99	LEU	0	0.046	-0.104	22.023	0.001	0.001	0.000	0.000	0.000	0.000
143	A	99	LEU	0	-0.036	0.111	19.359	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	100	SER	0	0.058	-0.060	23.430	0.007	0.007	0.000	0.000	0.000	0.000
145	A	100	SER	0	-0.028	0.064	26.802	0.000	0.000	0.000	0.000	0.000	0.000
146	A	101	MET	0	0.048	-0.096	22.099	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	101	MET	0	-0.096	0.086	18.485	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	102	HIS	0	0.102	-0.083	23.552	0.011	0.011	0.000	0.000	0.000	0.000
149	A	102	HIS	0	-0.090	0.084	26.693	0.004	0.004	0.000	0.000	0.000	0.000
150	A	103	PHE	0	0.096	-0.090	23.993	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	103	PHE	0	-0.114	0.084	19.585	0.002	0.002	0.000	0.000	0.000	0.000
152	A	104	LEU	0	0.120	-0.099	24.618	0.007	0.007	0.000	0.000	0.000	0.000
153	A	104	LEU	0	-0.068	0.119	23.496	0.000	0.000	0.000	0.000	0.000	0.000
154	A	105	ASN	0	0.026	-0.086	26.030	0.003	0.003	0.000	0.000	0.000	0.000
155	A	105	ASN	0	-0.100	0.045	25.394	0.009	0.009	0.000	0.000	0.000	0.000
156	A	106	PRO	0	0.074	-0.085	26.004	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	107	GLN	0	0.134	0.039	25.759	0.005	0.005	0.000	0.000	0.000	0.000
158	A	107	GLN	0	-0.092	0.092	24.765	0.004	0.004	0.000	0.000	0.000	0.000
159	A	108	GLU	0	0.029	-0.145	21.914	0.016	0.016	0.000	0.000	0.000	0.000
160	A	108	GLU	-1	-0.949	-0.808	21.301	-0.050	-0.050	0.000	0.000	0.000	0.000
161	A	109	ALA	0	0.148	-0.077	21.194	0.003	0.003	0.000	0.000	0.000	0.000
162	A	109	ALA	0	-0.065	0.117	24.448	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	110	GLN	0	0.079	-0.117	22.060	0.004	0.004	0.000	0.000	0.000	0.000
164	A	110	GLN	0	-0.093	0.109	24.479	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	111	ARG	0	0.084	-0.087	20.742	0.014	0.014	0.000	0.000	0.000	0.000
166	A	111	ARG	1	0.837	1.055	18.704	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	112	TRP	0	0.107	-0.081	17.280	0.028	0.028	0.000	0.000	0.000	0.000
168	A	112	TRP	0	-0.097	0.088	12.755	0.005	0.005	0.000	0.000	0.000	0.000
169	A	113	ALA	0	0.141	-0.093	17.424	0.011	0.011	0.000	0.000	0.000	0.000
170	A	113	ALA	0	-0.100	0.085	21.505	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	114	VAL	0	-0.027	-0.126	19.442	0.007	0.007	0.000	0.000	0.000	0.000
172	A	114	VAL	0	-0.095	0.083	19.246	0.000	0.000	0.000	0.000	0.000	0.000
173	A	115	LEU	0	0.108	-0.092	15.355	0.024	0.024	0.000	0.000	0.000	0.000
174	A	115	LEU	0	-0.081	0.114	12.418	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	116	VAL	0	0.152	-0.079	14.532	0.045	0.045	0.000	0.000	0.000	0.000
176	A	116	VAL	0	-0.097	0.112	14.657	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	117	ARG	0	0.084	-0.093	15.590	0.017	0.017	0.000	0.000	0.000	0.000
178	A	117	ARG	1	0.823	1.050	19.573	-0.094	-0.094	0.000	0.000	0.000	0.000
179	A	118	GLY	0	-0.056	-0.120	16.228	0.004	0.004	0.000	0.000	0.000	0.000
180	A	119	ALA	0	0.084	0.016	12.060	0.052	0.052	0.000	0.000	0.000	0.000
181	A	119	ALA	0	-0.051	0.097	11.101	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	120	THR	0	-0.007	-0.107	12.425	0.030	0.030	0.000	0.000	0.000	0.000
183	A	120	THR	0	-0.040	0.053	15.649	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	121	VAL	0	-0.118	-0.133	14.804	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	121	VAL	0	0.053	0.038	13.297	0.007	0.007	0.000	0.000	0.000	0.000

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