FMO DATABASE

FMODB ID: ZL64N

Calculation Name: 3FE2-A-Xray547

Preferred Name: Probable ATP-dependent RNA helicase DDX5

Target Type: SINGLE PROTEIN

Ligand Name: adenosine-5'-diphosphate | sulfate ion | chloride ion

Ligand 3-letter code: ADP | SO4 | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FE2

Chain ID: A

ChEMBL ID: CHEMBL4295722

UniProt ID: P17844

Base Structure: X-ray

Registration Date: 2025-10-04

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	234
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3014859.145059
FMO2-HF: Nuclear repulsion	2921408.005198
FMO2-HF: Total energy	-93451.139862
FMO2-MP2: Total energy	-93719.74456

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:71:GLN)

Summations of interaction energy for fragment #1(A:71:GLN)

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.
21.391	26.456	1.415	-2.176	-4.303	-0.012

Interaction energy analysis for fragmet #1(A:71:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.858 / q_NPA : 0.913

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	73	VAL	0	0.006	0.006	2.373	5.750	8.104	0.728	-1.055	-2.027	-0.006
4	A	74	GLU	-1	-0.893	-0.934	2.593	-40.948	-38.498	0.685	-1.059	-2.076	-0.006
5	A	75	THR	0	0.005	-0.008	3.993	3.377	3.638	0.002	-0.062	-0.200	0.000
6	A	76	TYR	0	0.033	0.014	6.258	5.943	5.943	0.000	0.000	0.000	0.000
7	A	77	ARG	1	0.864	0.909	5.538	32.761	32.761	0.000	0.000	0.000	0.000
8	A	78	ARG	1	0.885	0.935	6.202	37.294	37.294	0.000	0.000	0.000	0.000
9	A	79	SER	0	-0.031	-0.002	9.572	2.718	2.718	0.000	0.000	0.000	0.000
10	A	80	LYS	1	0.837	0.898	11.624	20.692	20.692	0.000	0.000	0.000	0.000
11	A	81	GLU	-1	-0.870	-0.928	13.227	-15.393	-15.393	0.000	0.000	0.000	0.000
12	A	82	ILE	0	-0.054	-0.020	10.792	0.756	0.756	0.000	0.000	0.000	0.000
13	A	83	THR	0	0.011	0.003	10.508	-2.258	-2.258	0.000	0.000	0.000	0.000
14	A	84	VAL	0	-0.012	-0.024	9.071	0.843	0.843	0.000	0.000	0.000	0.000
15	A	85	ARG	1	0.898	0.950	10.483	17.806	17.806	0.000	0.000	0.000	0.000
16	A	86	GLY	0	0.104	0.062	12.614	0.449	0.449	0.000	0.000	0.000	0.000
17	A	87	HIS	0	-0.034	-0.020	11.161	-2.346	-2.346	0.000	0.000	0.000	0.000
18	A	88	ASN	0	-0.037	-0.028	9.317	-1.000	-1.000	0.000	0.000	0.000	0.000
19	A	89	CYS	0	0.038	0.037	9.376	0.799	0.799	0.000	0.000	0.000	0.000
20	A	90	PRO	0	-0.014	0.012	8.635	-2.662	-2.662	0.000	0.000	0.000	0.000
21	A	91	LYS	1	0.958	0.960	5.589	31.167	31.167	0.000	0.000	0.000	0.000
22	A	92	PRO	0	-0.012	0.005	6.802	1.702	1.702	0.000	0.000	0.000	0.000
23	A	93	VAL	0	-0.009	-0.002	9.531	-1.458	-1.458	0.000	0.000	0.000	0.000
24	A	94	LEU	0	-0.044	-0.036	8.665	0.065	0.065	0.000	0.000	0.000	0.000
25	A	95	ASN	0	-0.029	-0.019	12.619	1.994	1.994	0.000	0.000	0.000	0.000
26	A	96	PHE	0	0.060	0.010	16.420	-0.190	-0.190	0.000	0.000	0.000	0.000
27	A	97	TYR	0	-0.004	-0.005	19.441	0.360	0.360	0.000	0.000	0.000	0.000
28	A	98	GLU	-1	-0.858	-0.923	12.457	-21.839	-21.839	0.000	0.000	0.000	0.000
29	A	99	ALA	0	-0.025	-0.006	16.624	-0.383	-0.383	0.000	0.000	0.000	0.000
30	A	100	ASN	0	-0.052	-0.019	18.034	0.606	0.606	0.000	0.000	0.000	0.000
31	A	101	PHE	0	0.038	0.010	20.737	0.452	0.452	0.000	0.000	0.000	0.000
32	A	102	PRO	0	0.044	0.010	23.747	0.153	0.153	0.000	0.000	0.000	0.000
33	A	103	ALA	0	0.047	0.023	27.369	0.017	0.017	0.000	0.000	0.000	0.000
34	A	104	ASN	0	0.019	-0.003	29.381	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	105	VAL	0	-0.006	0.005	25.863	0.187	0.187	0.000	0.000	0.000	0.000
36	A	106	MET	0	-0.019	-0.002	21.952	-0.068	-0.068	0.000	0.000	0.000	0.000
37	A	107	ASP	-1	-0.873	-0.932	27.245	-9.146	-9.146	0.000	0.000	0.000	0.000
38	A	108	VAL	0	-0.049	-0.011	30.290	0.211	0.211	0.000	0.000	0.000	0.000
39	A	109	ILE	0	0.010	0.003	23.595	0.051	0.051	0.000	0.000	0.000	0.000
40	A	110	ALA	0	-0.003	-0.004	27.621	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	111	ARG	1	0.783	0.874	28.999	9.041	9.041	0.000	0.000	0.000	0.000
42	A	112	GLN	0	-0.090	-0.043	28.332	0.283	0.283	0.000	0.000	0.000	0.000
43	A	113	ASN	0	-0.067	-0.023	28.899	-0.078	-0.078	0.000	0.000	0.000	0.000
44	A	114	PHE	0	-0.003	-0.001	23.923	-0.171	-0.171	0.000	0.000	0.000	0.000
45	A	115	THR	0	0.035	0.009	21.728	0.031	0.031	0.000	0.000	0.000	0.000
46	A	116	GLU	-1	-0.885	-0.931	16.095	-18.383	-18.383	0.000	0.000	0.000	0.000
47	A	117	PRO	0	-0.027	0.002	16.458	0.571	0.571	0.000	0.000	0.000	0.000
48	A	118	THR	0	0.006	-0.010	17.483	-0.725	-0.725	0.000	0.000	0.000	0.000
49	A	119	ALA	0	0.033	0.017	14.909	-0.577	-0.577	0.000	0.000	0.000	0.000
50	A	120	ILE	0	0.015	0.005	14.607	-0.882	-0.882	0.000	0.000	0.000	0.000
51	A	121	GLN	0	-0.027	0.014	17.091	-0.203	-0.203	0.000	0.000	0.000	0.000
52	A	122	ALA	0	0.033	0.019	12.697	-0.264	-0.264	0.000	0.000	0.000	0.000
53	A	123	GLN	0	0.025	0.011	9.533	-2.914	-2.914	0.000	0.000	0.000	0.000
54	A	124	GLY	0	0.050	0.016	12.919	-0.126	-0.126	0.000	0.000	0.000	0.000
55	A	125	TRP	0	-0.008	-0.020	16.386	0.435	0.435	0.000	0.000	0.000	0.000
56	A	126	PRO	0	0.002	0.014	12.433	0.595	0.595	0.000	0.000	0.000	0.000
57	A	127	VAL	0	-0.005	0.009	13.685	0.051	0.051	0.000	0.000	0.000	0.000
58	A	128	ALA	0	0.033	0.009	15.925	0.569	0.569	0.000	0.000	0.000	0.000
59	A	129	LEU	0	-0.015	-0.014	18.026	0.651	0.651	0.000	0.000	0.000	0.000
60	A	130	SER	0	-0.062	-0.031	16.011	0.099	0.099	0.000	0.000	0.000	0.000
61	A	131	GLY	0	-0.012	0.003	18.607	0.174	0.174	0.000	0.000	0.000	0.000
62	A	132	LEU	0	-0.030	-0.014	14.638	0.246	0.246	0.000	0.000	0.000	0.000
63	A	133	ASP	-1	-0.731	-0.845	19.103	-11.624	-11.624	0.000	0.000	0.000	0.000
64	A	134	MET	0	-0.054	-0.028	18.216	-0.907	-0.907	0.000	0.000	0.000	0.000
65	A	135	VAL	0	-0.005	0.004	19.062	0.729	0.729	0.000	0.000	0.000	0.000
66	A	136	GLY	0	0.008	0.005	18.720	-0.822	-0.822	0.000	0.000	0.000	0.000
67	A	137	VAL	0	-0.033	-0.013	19.199	0.737	0.737	0.000	0.000	0.000	0.000
68	A	138	ALA	0	0.058	0.023	19.461	-0.748	-0.748	0.000	0.000	0.000	0.000
69	A	139	GLN	0	0.089	0.050	21.624	0.438	0.438	0.000	0.000	0.000	0.000
70	A	140	THR	0	0.013	-0.005	24.828	-0.234	-0.234	0.000	0.000	0.000	0.000
71	A	141	GLY	0	0.015	0.010	26.950	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	142	SER	0	-0.003	-0.006	21.215	-0.275	-0.275	0.000	0.000	0.000	0.000
73	A	143	GLY	0	0.030	0.024	21.715	-0.540	-0.540	0.000	0.000	0.000	0.000
74	A	144	LYS	1	0.929	0.954	22.728	11.480	11.480	0.000	0.000	0.000	0.000
75	A	145	THR	0	0.031	0.020	23.754	-0.215	-0.215	0.000	0.000	0.000	0.000
76	A	146	LEU	0	0.040	0.017	23.645	0.063	0.063	0.000	0.000	0.000	0.000
77	A	147	SER	0	-0.028	-0.002	20.139	-0.467	-0.467	0.000	0.000	0.000	0.000
78	A	148	TYR	0	-0.003	-0.024	21.397	-0.181	-0.181	0.000	0.000	0.000	0.000
79	A	149	LEU	0	0.006	-0.003	24.119	0.193	0.193	0.000	0.000	0.000	0.000
80	A	150	LEU	0	-0.018	0.006	23.380	0.253	0.253	0.000	0.000	0.000	0.000
81	A	151	PRO	0	0.017	-0.001	20.979	0.151	0.151	0.000	0.000	0.000	0.000
82	A	152	ALA	0	0.031	0.032	23.554	0.204	0.204	0.000	0.000	0.000	0.000
83	A	153	ILE	0	0.000	-0.005	27.105	0.340	0.340	0.000	0.000	0.000	0.000
84	A	154	VAL	0	-0.019	-0.004	23.387	0.271	0.271	0.000	0.000	0.000	0.000
85	A	155	HIS	0	0.031	0.019	26.076	-0.077	-0.077	0.000	0.000	0.000	0.000
86	A	156	ILE	0	-0.023	-0.015	27.377	0.303	0.303	0.000	0.000	0.000	0.000
87	A	157	ASN	0	-0.063	-0.033	29.112	0.499	0.499	0.000	0.000	0.000	0.000
88	A	158	HIS	0	-0.064	-0.026	26.067	-0.090	-0.090	0.000	0.000	0.000	0.000
89	A	159	GLN	0	-0.059	-0.031	28.975	0.127	0.127	0.000	0.000	0.000	0.000
90	A	160	PRO	0	-0.017	-0.006	32.767	0.122	0.122	0.000	0.000	0.000	0.000
91	A	161	PHE	0	0.051	0.029	36.555	-0.055	-0.055	0.000	0.000	0.000	0.000
92	A	162	LEU	0	-0.026	0.006	38.496	0.056	0.056	0.000	0.000	0.000	0.000
93	A	163	GLU	-1	-0.886	-0.940	40.435	-6.842	-6.842	0.000	0.000	0.000	0.000
94	A	164	ARG	1	0.927	0.942	43.930	6.125	6.125	0.000	0.000	0.000	0.000
95	A	165	GLY	0	0.009	0.009	46.461	0.058	0.058	0.000	0.000	0.000	0.000
96	A	166	ASP	-1	-0.845	-0.906	40.888	-7.422	-7.422	0.000	0.000	0.000	0.000
97	A	167	GLY	0	-0.026	-0.006	40.524	0.054	0.054	0.000	0.000	0.000	0.000
98	A	168	PRO	0	-0.042	-0.018	36.291	-0.067	-0.067	0.000	0.000	0.000	0.000
99	A	169	ILE	0	0.029	0.022	32.152	-0.060	-0.060	0.000	0.000	0.000	0.000
100	A	170	CYS	0	-0.008	0.004	30.376	-0.294	-0.294	0.000	0.000	0.000	0.000
101	A	171	LEU	0	-0.010	-0.006	31.991	0.323	0.323	0.000	0.000	0.000	0.000
102	A	172	VAL	0	0.028	0.012	30.353	-0.248	-0.248	0.000	0.000	0.000	0.000
103	A	173	LEU	0	-0.010	-0.004	32.178	0.366	0.366	0.000	0.000	0.000	0.000
104	A	174	ALA	0	0.048	0.016	32.296	-0.298	-0.298	0.000	0.000	0.000	0.000
105	A	175	PRO	0	0.024	0.011	33.307	0.311	0.311	0.000	0.000	0.000	0.000
106	A	176	THR	0	0.023	0.001	36.393	0.251	0.251	0.000	0.000	0.000	0.000
107	A	177	ARG	1	0.910	0.938	38.482	7.009	7.009	0.000	0.000	0.000	0.000
108	A	178	GLU	-1	-0.957	-0.972	38.698	-7.619	-7.619	0.000	0.000	0.000	0.000
109	A	179	LEU	0	0.045	0.026	33.376	-0.062	-0.062	0.000	0.000	0.000	0.000
110	A	180	ALA	0	0.060	0.024	35.093	-0.169	-0.169	0.000	0.000	0.000	0.000
111	A	181	GLN	0	0.026	-0.004	36.810	0.097	0.097	0.000	0.000	0.000	0.000
112	A	182	GLN	0	-0.020	-0.002	34.011	-0.213	-0.213	0.000	0.000	0.000	0.000
113	A	183	VAL	0	0.030	0.015	31.233	-0.117	-0.117	0.000	0.000	0.000	0.000
114	A	184	GLN	0	0.011	0.012	33.359	-0.257	-0.257	0.000	0.000	0.000	0.000
115	A	185	GLN	0	-0.043	-0.027	36.209	-0.053	-0.053	0.000	0.000	0.000	0.000
116	A	186	VAL	0	-0.008	0.002	29.404	-0.051	-0.051	0.000	0.000	0.000	0.000
117	A	187	ALA	0	0.025	0.009	32.043	-0.155	-0.155	0.000	0.000	0.000	0.000
118	A	188	ALA	0	0.013	0.019	33.028	0.008	0.008	0.000	0.000	0.000	0.000
119	A	189	GLU	-1	-0.822	-0.904	33.689	-8.795	-8.795	0.000	0.000	0.000	0.000
120	A	190	TYR	0	0.062	0.022	27.943	-0.045	-0.045	0.000	0.000	0.000	0.000
121	A	191	CYS	0	-0.036	-0.011	32.569	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	192	ARG	1	0.943	0.966	35.098	7.501	7.501	0.000	0.000	0.000	0.000
123	A	193	ALA	0	-0.009	0.004	33.567	0.166	0.166	0.000	0.000	0.000	0.000
124	A	194	CYS	0	-0.081	-0.046	31.981	-0.091	-0.091	0.000	0.000	0.000	0.000
125	A	195	ARG	1	0.887	0.951	34.669	8.208	8.208	0.000	0.000	0.000	0.000
126	A	196	LEU	0	0.016	0.023	32.515	0.099	0.099	0.000	0.000	0.000	0.000
127	A	197	LYS	1	0.833	0.905	37.052	7.380	7.380	0.000	0.000	0.000	0.000
128	A	198	SER	0	0.029	-0.007	36.118	-0.105	-0.105	0.000	0.000	0.000	0.000
129	A	199	THR	0	-0.051	-0.050	38.140	0.172	0.172	0.000	0.000	0.000	0.000
130	A	200	CYS	0	-0.041	-0.003	38.412	-0.154	-0.154	0.000	0.000	0.000	0.000
131	A	201	ILE	0	-0.005	-0.002	40.195	0.248	0.248	0.000	0.000	0.000	0.000
132	A	202	TYR	0	0.041	-0.002	41.253	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	203	GLY	0	0.045	0.026	43.403	0.168	0.168	0.000	0.000	0.000	0.000
134	A	204	GLY	0	0.012	0.007	46.225	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	205	ALA	0	0.001	0.008	47.454	0.138	0.138	0.000	0.000	0.000	0.000
136	A	206	PRO	0	0.031	0.003	49.413	0.000	0.000	0.000	0.000	0.000	0.000
137	A	207	LYS	1	0.908	0.940	49.804	5.954	5.954	0.000	0.000	0.000	0.000
138	A	208	GLY	0	-0.011	0.008	50.211	-0.057	-0.057	0.000	0.000	0.000	0.000
139	A	209	PRO	0	-0.025	-0.031	48.556	0.006	0.006	0.000	0.000	0.000	0.000
140	A	210	GLN	0	0.058	0.042	45.311	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	211	ILE	0	0.026	0.017	46.265	-0.092	-0.092	0.000	0.000	0.000	0.000
142	A	212	ARG	1	0.936	0.976	48.477	5.873	5.873	0.000	0.000	0.000	0.000
143	A	213	ASP	-1	-0.846	-0.899	43.976	-6.828	-6.828	0.000	0.000	0.000	0.000
144	A	214	LEU	0	-0.044	-0.015	42.206	-0.101	-0.101	0.000	0.000	0.000	0.000
145	A	215	GLU	-1	-0.845	-0.929	45.116	-6.027	-6.027	0.000	0.000	0.000	0.000
146	A	216	ARG	1	0.864	0.936	46.780	6.285	6.285	0.000	0.000	0.000	0.000
147	A	217	GLY	0	0.034	0.043	43.492	-0.042	-0.042	0.000	0.000	0.000	0.000
148	A	218	VAL	0	-0.030	-0.020	39.152	0.016	0.016	0.000	0.000	0.000	0.000
149	A	219	GLU	-1	-0.757	-0.882	35.158	-7.970	-7.970	0.000	0.000	0.000	0.000
150	A	220	ILE	0	-0.003	0.001	32.408	-0.228	-0.228	0.000	0.000	0.000	0.000
151	A	221	CYS	0	-0.044	-0.022	35.403	0.310	0.310	0.000	0.000	0.000	0.000
152	A	222	ILE	0	0.017	0.027	33.786	-0.220	-0.220	0.000	0.000	0.000	0.000
153	A	223	ALA	0	0.017	-0.007	36.241	0.279	0.279	0.000	0.000	0.000	0.000
154	A	224	THR	0	-0.022	0.004	37.074	-0.080	-0.080	0.000	0.000	0.000	0.000
155	A	225	PRO	0	0.060	0.016	37.336	0.187	0.187	0.000	0.000	0.000	0.000
156	A	226	GLY	0	0.043	0.020	39.913	0.104	0.104	0.000	0.000	0.000	0.000
157	A	227	ARG	1	0.806	0.890	43.611	6.596	6.596	0.000	0.000	0.000	0.000
158	A	228	LEU	0	0.037	0.020	38.582	0.104	0.104	0.000	0.000	0.000	0.000
159	A	229	ILE	0	0.019	0.015	41.304	0.068	0.068	0.000	0.000	0.000	0.000
160	A	230	ASP	-1	-0.807	-0.884	44.078	-6.084	-6.084	0.000	0.000	0.000	0.000
161	A	231	PHE	0	0.002	-0.021	44.937	0.163	0.163	0.000	0.000	0.000	0.000
162	A	232	LEU	0	-0.030	0.001	40.736	0.050	0.050	0.000	0.000	0.000	0.000
163	A	233	GLU	-1	-0.865	-0.931	45.404	-6.338	-6.338	0.000	0.000	0.000	0.000
164	A	234	CYS	0	-0.100	-0.051	48.465	0.169	0.169	0.000	0.000	0.000	0.000
165	A	235	GLY	0	0.005	0.008	48.327	0.089	0.089	0.000	0.000	0.000	0.000
166	A	236	LYS	1	0.796	0.893	48.131	5.936	5.936	0.000	0.000	0.000	0.000
167	A	237	THR	0	0.020	0.002	42.193	-0.104	-0.104	0.000	0.000	0.000	0.000
168	A	238	ASN	0	-0.028	-0.024	42.071	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	239	LEU	0	0.087	0.040	36.969	-0.072	-0.072	0.000	0.000	0.000	0.000
170	A	240	ARG	1	0.972	0.994	37.192	6.806	6.806	0.000	0.000	0.000	0.000
171	A	241	ARG	1	0.785	0.866	36.378	7.925	7.925	0.000	0.000	0.000	0.000
172	A	242	THR	0	-0.069	-0.026	32.818	-0.138	-0.138	0.000	0.000	0.000	0.000
173	A	243	THR	0	0.012	0.000	30.236	-0.065	-0.065	0.000	0.000	0.000	0.000
174	A	244	TYR	0	-0.003	0.000	24.099	-0.391	-0.391	0.000	0.000	0.000	0.000
175	A	245	LEU	0	-0.002	0.002	28.324	0.338	0.338	0.000	0.000	0.000	0.000
176	A	246	VAL	0	-0.007	-0.009	26.752	-0.406	-0.406	0.000	0.000	0.000	0.000
177	A	247	LEU	0	0.008	0.006	27.746	0.452	0.452	0.000	0.000	0.000	0.000
178	A	248	ASP	-1	-0.788	-0.886	27.695	-10.971	-10.971	0.000	0.000	0.000	0.000
179	A	249	GLU	-1	-0.919	-0.972	28.606	-9.366	-9.366	0.000	0.000	0.000	0.000
180	A	250	ALA	0	0.037	0.003	27.542	0.321	0.321	0.000	0.000	0.000	0.000
181	A	251	ASP	-1	-0.735	-0.848	28.331	-10.147	-10.147	0.000	0.000	0.000	0.000
182	A	252	ARG	1	0.924	0.961	30.154	9.129	9.129	0.000	0.000	0.000	0.000
183	A	253	MET	0	-0.091	-0.047	32.517	0.300	0.300	0.000	0.000	0.000	0.000
184	A	254	LEU	0	-0.013	0.000	31.064	0.235	0.235	0.000	0.000	0.000	0.000
185	A	255	ASP	-1	-0.883	-0.931	34.000	-8.499	-8.499	0.000	0.000	0.000	0.000
186	A	256	MET	0	-0.138	-0.074	36.263	0.201	0.201	0.000	0.000	0.000	0.000
187	A	257	GLY	0	0.015	0.018	37.855	0.186	0.186	0.000	0.000	0.000	0.000
188	A	258	PHE	0	-0.049	-0.034	36.870	0.152	0.152	0.000	0.000	0.000	0.000
189	A	259	GLU	-1	-0.790	-0.873	34.356	-8.558	-8.558	0.000	0.000	0.000	0.000
190	A	260	PRO	0	-0.002	-0.005	36.805	-0.033	-0.033	0.000	0.000	0.000	0.000
191	A	261	GLN	0	-0.008	-0.015	39.816	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	262	ILE	0	0.024	0.000	33.012	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	263	ARG	1	0.768	0.857	32.732	8.512	8.512	0.000	0.000	0.000	0.000
194	A	264	LYS	1	0.902	0.965	36.471	6.772	6.772	0.000	0.000	0.000	0.000
195	A	265	ILE	0	-0.040	-0.008	36.109	0.136	0.136	0.000	0.000	0.000	0.000
196	A	266	VAL	0	0.009	-0.008	31.610	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	267	ASP	-1	-0.908	-0.947	34.753	-8.080	-8.080	0.000	0.000	0.000	0.000
198	A	268	GLN	0	-0.131	-0.074	36.896	0.234	0.234	0.000	0.000	0.000	0.000
199	A	269	ILE	0	-0.092	-0.036	32.491	0.026	0.026	0.000	0.000	0.000	0.000
200	A	270	ARG	1	0.825	0.904	33.065	8.559	8.559	0.000	0.000	0.000	0.000
201	A	271	PRO	0	0.056	0.021	31.059	-0.218	-0.218	0.000	0.000	0.000	0.000
202	A	272	ASP	-1	-0.868	-0.929	28.700	-9.461	-9.461	0.000	0.000	0.000	0.000
203	A	273	ARG	1	0.844	0.933	28.239	9.431	9.431	0.000	0.000	0.000	0.000
204	A	274	GLN	0	-0.028	-0.009	21.317	0.154	0.154	0.000	0.000	0.000	0.000
205	A	275	THR	0	-0.032	-0.035	24.393	0.608	0.608	0.000	0.000	0.000	0.000
206	A	276	LEU	0	-0.001	0.002	21.787	-0.490	-0.490	0.000	0.000	0.000	0.000
207	A	277	MET	0	-0.030	0.000	23.351	0.509	0.509	0.000	0.000	0.000	0.000
208	A	278	TRP	0	0.001	-0.010	19.826	-0.833	-0.833	0.000	0.000	0.000	0.000
209	A	279	SER	0	-0.016	-0.025	23.954	0.697	0.697	0.000	0.000	0.000	0.000
210	A	280	ALA	0	-0.019	-0.005	24.211	-0.468	-0.468	0.000	0.000	0.000	0.000
211	A	281	THR	0	-0.062	-0.045	24.862	-0.265	-0.265	0.000	0.000	0.000	0.000
212	A	282	TRP	0	0.038	0.013	20.271	0.022	0.022	0.000	0.000	0.000	0.000
213	A	283	PRO	0	0.036	0.034	24.344	-0.141	-0.141	0.000	0.000	0.000	0.000
214	A	284	LYS	1	0.910	0.955	26.992	8.830	8.830	0.000	0.000	0.000	0.000
215	A	285	GLU	-1	-0.835	-0.936	28.735	-9.507	-9.507	0.000	0.000	0.000	0.000
216	A	286	VAL	0	0.048	0.023	25.735	-0.037	-0.037	0.000	0.000	0.000	0.000
217	A	287	ARG	1	0.963	0.994	22.666	11.002	11.002	0.000	0.000	0.000	0.000
218	A	288	GLN	0	-0.021	-0.027	25.676	-0.093	-0.093	0.000	0.000	0.000	0.000
219	A	289	LEU	0	0.020	0.013	28.339	0.063	0.063	0.000	0.000	0.000	0.000
220	A	290	ALA	0	0.001	-0.004	23.244	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	291	GLU	-1	-0.894	-0.937	22.448	-12.204	-12.204	0.000	0.000	0.000	0.000
222	A	292	ASP	-1	-0.826	-0.880	25.404	-9.056	-9.056	0.000	0.000	0.000	0.000
223	A	293	PHE	0	-0.074	-0.047	27.305	0.288	0.288	0.000	0.000	0.000	0.000
224	A	294	LEU	0	-0.068	-0.016	22.054	0.007	0.007	0.000	0.000	0.000	0.000
225	A	295	LYS	1	0.842	0.911	22.602	11.002	11.002	0.000	0.000	0.000	0.000
226	A	296	ASP	-1	-0.936	-0.974	17.028	-15.215	-15.215	0.000	0.000	0.000	0.000
227	A	297	TYR	0	-0.071	-0.044	17.369	-0.805	-0.805	0.000	0.000	0.000	0.000
228	A	298	ILE	0	-0.010	-0.011	12.854	-0.690	-0.690	0.000	0.000	0.000	0.000
229	A	299	HIS	0	-0.019	-0.005	15.109	0.338	0.338	0.000	0.000	0.000	0.000
230	A	300	ILE	0	-0.007	-0.016	13.840	-1.249	-1.249	0.000	0.000	0.000	0.000
231	A	301	ASN	0	0.001	0.002	14.797	1.643	1.643	0.000	0.000	0.000	0.000
232	A	302	ILE	0	-0.085	-0.047	15.155	-1.135	-1.135	0.000	0.000	0.000	0.000
233	A	303	GLY	0	-0.011	-0.008	16.732	1.044	1.044	0.000	0.000	0.000	0.000
234	A	304	ALA	-1	-0.961	-0.958	17.100	-15.890	-15.890	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:71:GLN)