FMO DATABASE

FMODB ID: 4YL6N

Calculation Name: 2B6H-A-Xray547

Preferred Name: ADP-ribosylation factor 5

Target Type: SINGLE PROTEIN

Ligand Name: guanosine-5'-diphosphate | unknown atom or ion

Ligand 3-letter code: GDP | UNX

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2B6H

Chain ID: A

ChEMBL ID: CHEMBL5986

UniProt ID: P84085

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

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. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1964308.556207
FMO2-HF: Nuclear repulsion	1893358.527922
FMO2-HF: Total energy	-70950.028285
FMO2-MP2: Total energy	-71156.153713

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:5:ARG)

Summations of interaction energy for fragment #1(A:5:ARG)

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.
88.126	91.01	0.006	-1.238	-1.653	-0.003

Interaction energy analysis for fragmet #1(A:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.828 / q_NPA : 1.901

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	7	SER	0	0.054	0.027	3.550	-12.308	-10.569	-0.003	-0.936	-0.800	-0.002
7	A	11	ARG	1	0.831	0.897	3.680	79.305	79.743	0.003	-0.172	-0.270	-0.001
54	A	58	TYR	0	-0.048	-0.027	3.469	-11.822	-11.420	0.003	-0.065	-0.340	0.000
55	A	59	LYS	1	0.865	0.922	3.396	88.154	88.459	0.003	-0.065	-0.243	0.000
4	A	8	LEU	0	0.028	0.018	6.040	-5.584	-5.584	0.000	0.000	0.000	0.000
5	A	9	PHE	0	0.097	0.048	8.099	0.329	0.329	0.000	0.000	0.000	0.000
6	A	10	SER	0	-0.097	-0.058	5.261	-3.480	-3.480	0.000	0.000	0.000	0.000
8	A	12	ILE	0	0.031	0.051	8.274	2.162	2.162	0.000	0.000	0.000	0.000
9	A	13	PHE	0	0.082	0.062	11.818	2.231	2.231	0.000	0.000	0.000	0.000
10	A	14	GLY	0	0.003	0.017	11.521	2.081	2.081	0.000	0.000	0.000	0.000
11	A	15	LYS	1	0.920	0.942	7.691	58.183	58.183	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.847	0.916	12.719	28.956	28.956	0.000	0.000	0.000	0.000
13	A	17	GLN	0	0.031	0.016	14.345	-1.672	-1.672	0.000	0.000	0.000	0.000
14	A	18	MET	0	-0.009	0.020	15.657	2.159	2.159	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.862	0.943	17.123	26.469	26.469	0.000	0.000	0.000	0.000
16	A	20	ILE	0	0.022	0.004	17.663	1.303	1.303	0.000	0.000	0.000	0.000
17	A	21	LEU	0	0.018	0.031	21.029	-0.567	-0.567	0.000	0.000	0.000	0.000
18	A	22	MET	0	-0.036	-0.014	20.443	0.350	0.350	0.000	0.000	0.000	0.000
19	A	23	VAL	0	0.044	0.021	24.106	0.016	0.016	0.000	0.000	0.000	0.000
20	A	24	GLY	0	0.080	0.028	27.573	-0.325	-0.325	0.000	0.000	0.000	0.000
21	A	25	LEU	0	0.003	0.021	30.097	-0.235	-0.235	0.000	0.000	0.000	0.000
22	A	26	ASP	-1	-0.786	-0.872	30.417	-19.070	-19.070	0.000	0.000	0.000	0.000
23	A	27	ALA	0	0.033	0.007	30.365	0.167	0.167	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.001	0.014	29.188	-0.257	-0.257	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.017	0.004	26.130	-0.352	-0.352	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.792	0.887	23.700	20.969	20.969	0.000	0.000	0.000	0.000
27	A	31	THR	0	0.049	-0.005	21.277	-0.983	-0.983	0.000	0.000	0.000	0.000
28	A	32	THR	0	-0.047	-0.028	20.131	-1.158	-1.158	0.000	0.000	0.000	0.000
29	A	33	ILE	0	0.010	0.003	19.336	-1.507	-1.507	0.000	0.000	0.000	0.000
30	A	34	LEU	0	0.001	0.006	17.058	-2.189	-2.189	0.000	0.000	0.000	0.000
31	A	35	TYR	0	0.003	0.007	15.410	-3.109	-3.109	0.000	0.000	0.000	0.000
32	A	36	LYS	1	0.761	0.880	15.164	28.801	28.801	0.000	0.000	0.000	0.000
33	A	37	LEU	0	0.005	0.018	13.206	-2.789	-2.789	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.904	0.947	9.699	38.906	38.906	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.023	-0.010	8.602	-7.398	-7.398	0.000	0.000	0.000	0.000
36	A	40	GLY	0	0.012	0.002	9.505	-2.724	-2.724	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.940	-0.961	10.633	-38.702	-38.702	0.000	0.000	0.000	0.000
38	A	42	ILE	0	-0.031	-0.019	13.976	-0.165	-0.165	0.000	0.000	0.000	0.000
39	A	43	VAL	0	0.013	0.016	15.637	1.315	1.315	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.013	-0.006	18.396	0.863	0.863	0.000	0.000	0.000	0.000
41	A	45	THR	0	-0.031	-0.015	21.409	0.183	0.183	0.000	0.000	0.000	0.000
42	A	46	ILE	0	0.010	-0.004	24.061	0.307	0.307	0.000	0.000	0.000	0.000
43	A	47	PRO	0	-0.027	0.001	26.165	0.566	0.566	0.000	0.000	0.000	0.000
44	A	48	THR	0	0.002	-0.006	28.320	0.675	0.675	0.000	0.000	0.000	0.000
45	A	49	ILE	0	0.041	0.020	32.079	-0.312	-0.312	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.031	0.013	34.233	0.219	0.219	0.000	0.000	0.000	0.000
47	A	51	PHE	0	-0.028	-0.015	29.227	0.054	0.054	0.000	0.000	0.000	0.000
48	A	52	ASN	0	0.032	0.008	27.968	-0.264	-0.264	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.027	-0.008	23.506	0.136	0.136	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.792	-0.874	21.157	-27.408	-27.408	0.000	0.000	0.000	0.000
51	A	55	THR	0	-0.042	-0.036	17.285	0.340	0.340	0.000	0.000	0.000	0.000
52	A	56	VAL	0	-0.018	0.003	13.019	-1.023	-1.023	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.848	-0.917	13.363	-36.952	-36.952	0.000	0.000	0.000	0.000
56	A	60	ASN	0	0.003	0.008	10.246	-1.054	-1.054	0.000	0.000	0.000	0.000
57	A	61	ILE	0	-0.018	-0.001	10.235	2.451	2.451	0.000	0.000	0.000	0.000
58	A	62	CYS	0	-0.021	-0.022	13.573	-1.446	-1.446	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.007	0.004	14.692	1.385	1.385	0.000	0.000	0.000	0.000
60	A	64	THR	0	0.023	0.010	18.180	-0.120	-0.120	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.018	-0.014	21.255	0.366	0.366	0.000	0.000	0.000	0.000
62	A	66	TRP	0	0.048	0.017	23.488	-0.155	-0.155	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.830	-0.894	27.089	-21.046	-21.046	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.024	-0.010	30.265	0.318	0.318	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.062	0.020	33.269	-0.139	-0.139	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.022	0.028	35.702	0.291	0.291	0.000	0.000	0.000	0.000
67	A	71	GLN	0	-0.050	-0.032	31.817	0.242	0.242	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.830	-0.900	35.839	-16.071	-16.071	0.000	0.000	0.000	0.000
69	A	73	LYS	1	0.753	0.873	34.944	16.310	16.310	0.000	0.000	0.000	0.000
70	A	74	ILE	0	0.043	0.026	36.563	0.151	0.151	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.813	0.891	33.504	17.797	17.797	0.000	0.000	0.000	0.000
72	A	76	PRO	0	0.050	0.020	35.150	-0.399	-0.399	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.008	0.005	30.102	-0.247	-0.247	0.000	0.000	0.000	0.000
74	A	78	TRP	0	0.010	0.003	30.501	-0.559	-0.559	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.764	0.855	30.537	17.052	17.052	0.000	0.000	0.000	0.000
76	A	80	HIS	0	-0.009	0.015	26.092	-0.122	-0.122	0.000	0.000	0.000	0.000
77	A	81	TYR	0	0.055	0.017	23.975	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	82	PHE	0	0.006	0.002	26.716	-0.611	-0.611	0.000	0.000	0.000	0.000
79	A	83	GLN	0	0.010	0.020	28.739	0.196	0.196	0.000	0.000	0.000	0.000
80	A	84	ASN	0	0.019	0.010	24.424	-0.328	-0.328	0.000	0.000	0.000	0.000
81	A	85	THR	0	-0.007	-0.010	24.003	-1.472	-1.472	0.000	0.000	0.000	0.000
82	A	86	GLN	0	-0.016	-0.003	20.724	-0.195	-0.195	0.000	0.000	0.000	0.000
83	A	87	GLY	0	0.036	0.014	22.349	0.623	0.623	0.000	0.000	0.000	0.000
84	A	88	LEU	0	0.010	0.006	23.339	-0.377	-0.377	0.000	0.000	0.000	0.000
85	A	89	ILE	0	-0.025	-0.021	20.376	0.004	0.004	0.000	0.000	0.000	0.000
86	A	90	PHE	0	0.028	0.015	25.027	0.204	0.204	0.000	0.000	0.000	0.000
87	A	91	VAL	0	-0.051	-0.026	24.842	-0.072	-0.072	0.000	0.000	0.000	0.000
88	A	92	VAL	0	0.020	0.001	27.694	0.580	0.580	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.796	-0.892	30.140	-19.509	-19.509	0.000	0.000	0.000	0.000
90	A	94	SER	0	0.015	-0.003	30.996	0.538	0.538	0.000	0.000	0.000	0.000
91	A	95	ASN	0	-0.005	-0.009	33.502	0.677	0.677	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.889	-0.940	35.244	-16.264	-16.264	0.000	0.000	0.000	0.000
93	A	97	ARG	1	0.836	0.905	37.160	15.506	15.506	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.916	-0.954	39.711	-14.775	-14.775	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.776	0.872	35.405	17.378	17.378	0.000	0.000	0.000	0.000
96	A	100	VAL	0	-0.005	-0.009	36.578	-0.315	-0.315	0.000	0.000	0.000	0.000
97	A	101	GLN	0	-0.039	-0.023	38.454	-0.121	-0.121	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.809	-0.902	38.272	-16.550	-16.550	0.000	0.000	0.000	0.000
99	A	103	SER	0	-0.032	-0.035	33.984	-0.470	-0.470	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.013	0.013	35.635	-0.412	-0.412	0.000	0.000	0.000	0.000
101	A	105	ASP	-1	-0.839	-0.912	37.782	-15.093	-15.093	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.805	-0.908	35.296	-16.986	-16.986	0.000	0.000	0.000	0.000
103	A	107	LEU	0	-0.009	0.003	31.740	-0.414	-0.414	0.000	0.000	0.000	0.000
104	A	108	GLN	0	-0.031	-0.033	34.826	-0.049	-0.049	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.851	0.916	37.169	16.522	16.522	0.000	0.000	0.000	0.000
106	A	110	MET	0	-0.047	-0.029	30.201	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	111	LEU	0	-0.035	-0.023	31.980	-0.296	-0.296	0.000	0.000	0.000	0.000
108	A	112	GLN	0	-0.020	-0.006	35.013	0.243	0.243	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.797	-0.853	34.547	-17.082	-17.082	0.000	0.000	0.000	0.000
110	A	114	ASP	-1	-0.913	-0.950	35.085	-17.095	-17.095	0.000	0.000	0.000	0.000
111	A	115	GLU	0	-0.006	-0.035	32.492	-0.422	-0.422	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.031	0.002	29.038	-0.722	-0.722	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.861	0.933	31.843	17.148	17.148	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.888	-0.950	30.449	-18.792	-18.792	0.000	0.000	0.000	0.000
115	A	119	ALA	0	-0.061	-0.009	27.354	-0.628	-0.628	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.009	-0.006	24.894	0.702	0.702	0.000	0.000	0.000	0.000
117	A	121	LEU	0	0.005	0.004	25.872	-0.705	-0.705	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.027	-0.009	21.507	0.050	0.050	0.000	0.000	0.000	0.000
119	A	123	VAL	0	0.021	0.006	25.559	-0.232	-0.232	0.000	0.000	0.000	0.000
120	A	124	PHE	0	-0.006	-0.015	19.930	-0.538	-0.538	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.043	0.026	26.227	0.474	0.474	0.000	0.000	0.000	0.000
122	A	126	ASN	0	0.020	0.002	25.503	-0.698	-0.698	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.804	0.890	27.312	20.995	20.995	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.047	-0.041	28.498	0.818	0.818	0.000	0.000	0.000	0.000
125	A	129	ASP	-1	-0.878	-0.930	28.012	-21.104	-21.104	0.000	0.000	0.000	0.000
126	A	130	MET	0	-0.021	-0.004	30.048	0.338	0.338	0.000	0.000	0.000	0.000
127	A	131	PRO	0	0.006	-0.013	33.209	0.219	0.219	0.000	0.000	0.000	0.000
128	A	132	ASN	0	0.012	0.013	36.482	0.472	0.472	0.000	0.000	0.000	0.000
129	A	133	ALA	0	-0.004	0.015	33.495	0.178	0.178	0.000	0.000	0.000	0.000
130	A	134	MET	0	-0.031	0.003	35.466	0.309	0.309	0.000	0.000	0.000	0.000
131	A	135	PRO	0	0.023	0.011	34.828	-0.572	-0.572	0.000	0.000	0.000	0.000
132	A	136	VAL	0	0.076	0.029	30.686	0.200	0.200	0.000	0.000	0.000	0.000
133	A	137	SER	0	-0.007	0.017	33.738	-0.048	-0.048	0.000	0.000	0.000	0.000
134	A	138	GLU	-1	-0.773	-0.891	36.931	-14.920	-14.920	0.000	0.000	0.000	0.000
135	A	139	LEU	0	0.026	-0.003	32.677	0.178	0.178	0.000	0.000	0.000	0.000
136	A	140	THR	0	-0.014	-0.032	34.294	-0.179	-0.179	0.000	0.000	0.000	0.000
137	A	141	ASP	-1	-0.905	-0.939	35.901	-14.604	-14.604	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.884	0.935	39.137	14.967	14.967	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.026	-0.007	33.119	0.000	0.000	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.026	0.015	37.268	-0.136	-0.136	0.000	0.000	0.000	0.000
141	A	145	LEU	0	-0.025	-0.021	32.799	0.082	0.082	0.000	0.000	0.000	0.000
142	A	146	GLN	0	-0.061	-0.047	36.766	-0.099	-0.099	0.000	0.000	0.000	0.000
143	A	147	HIS	0	-0.011	0.008	39.047	0.350	0.350	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.040	0.005	34.949	0.159	0.159	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.968	0.971	38.668	14.160	14.160	0.000	0.000	0.000	0.000
146	A	150	SER	0	-0.062	-0.025	36.350	-0.082	-0.082	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.885	0.940	30.998	18.950	18.950	0.000	0.000	0.000	0.000
148	A	152	THR	0	0.010	0.012	27.814	0.491	0.491	0.000	0.000	0.000	0.000
149	A	153	TRP	0	0.008	-0.005	29.129	-0.609	-0.609	0.000	0.000	0.000	0.000
150	A	154	TYR	0	0.001	0.004	24.043	0.593	0.593	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.009	-0.002	28.089	-0.336	-0.336	0.000	0.000	0.000	0.000
152	A	156	GLN	0	-0.036	-0.005	22.757	0.047	0.047	0.000	0.000	0.000	0.000
153	A	157	ALA	0	0.033	0.018	26.178	0.112	0.112	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.030	-0.030	23.002	-0.941	-0.941	0.000	0.000	0.000	0.000
155	A	159	CYS	0	-0.028	0.006	23.569	0.617	0.617	0.000	0.000	0.000	0.000
156	A	160	ALA	0	0.020	0.003	21.626	-1.099	-1.099	0.000	0.000	0.000	0.000
157	A	161	THR	0	0.057	0.017	21.032	-1.489	-1.489	0.000	0.000	0.000	0.000
158	A	162	GLN	0	0.057	0.034	21.402	-1.349	-1.349	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.034	-0.024	18.043	-1.753	-1.753	0.000	0.000	0.000	0.000
160	A	164	THR	0	-0.006	-0.013	18.670	-1.423	-1.423	0.000	0.000	0.000	0.000
161	A	165	GLY	0	0.081	0.038	20.499	0.708	0.708	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.022	-0.010	17.630	-0.188	-0.188	0.000	0.000	0.000	0.000
163	A	167	TYR	0	-0.029	-0.030	11.405	-2.199	-2.199	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.863	-0.919	16.469	-26.286	-26.286	0.000	0.000	0.000	0.000
165	A	169	GLY	0	0.078	0.039	19.554	0.287	0.287	0.000	0.000	0.000	0.000
166	A	170	LEU	0	-0.025	-0.024	15.912	0.100	0.100	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.866	-0.943	16.654	-33.486	-33.486	0.000	0.000	0.000	0.000
168	A	172	TRP	0	-0.007	0.003	17.611	0.020	0.020	0.000	0.000	0.000	0.000
169	A	173	LEU	0	0.018	0.007	19.766	0.179	0.179	0.000	0.000	0.000	0.000
170	A	174	SER	0	-0.054	-0.057	15.407	0.393	0.393	0.000	0.000	0.000	0.000
171	A	175	HIS	0	-0.061	-0.033	17.888	0.730	0.730	0.000	0.000	0.000	0.000
172	A	176	GLU	-1	-0.871	-0.911	20.771	-21.711	-21.711	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.036	-0.013	20.594	0.389	0.389	0.000	0.000	0.000	0.000
174	A	178	SER	0	-0.022	-0.011	19.566	-0.845	-0.845	0.000	0.000	0.000	0.000
175	A	179	LYS	1	0.885	0.927	20.617	22.528	22.528	0.000	0.000	0.000	0.000
176	A	180	ARG	0	-0.031	-0.008	15.742	6.605	6.605	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ARG)