FMO DATABASE

FMODB ID: 2MLKR

Calculation Name: 2A19-B-Xray547

Preferred Name: Interferon-induced, double-stranded RNA-activated protein kinase

Target Type: SINGLE PROTEIN

Ligand Name: phosphoaminophosphonic acid-adenylate ester | phosphothreonine | phosphate ion | magnesium ion

Ligand 3-letter code: ANP | TPO | PO4 | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A19

Chain ID: B

ChEMBL ID: CHEMBL5785

UniProt ID: P19525

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	273
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3905173.705182
FMO2-HF: Nuclear repulsion	3795713.707615
FMO2-HF: Total energy	-109459.997567
FMO2-MP2: Total energy	-109782.307797

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:256:ALA)

Summations of interaction energy for fragment #1(A:256: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.
112.654	117.001	0.067	-2.296	-2.117	-0.012

Interaction energy analysis for fragmet #1(A:256:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.854 / q_NPA : 0.916

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	258	THR	0	-0.029	0.005	2.984	5.274	8.121	-0.005	-1.484	-1.358	-0.005
4	A	259	VAL	0	-0.093	-0.055	3.230	-18.052	-16.675	0.073	-0.800	-0.649	-0.007
77	A	332	TYR	0	0.096	0.032	4.197	3.891	4.014	-0.001	-0.012	-0.110	0.000
5	A	260	ASP	-1	-0.786	-0.878	5.667	-21.139	-21.139	0.000	0.000	0.000	0.000
6	A	261	LYS	1	0.958	0.980	8.540	18.623	18.623	0.000	0.000	0.000	0.000
7	A	262	ARG	1	0.926	0.971	10.735	18.416	18.416	0.000	0.000	0.000	0.000
8	A	263	PHE	0	0.011	-0.004	7.793	-0.360	-0.360	0.000	0.000	0.000	0.000
9	A	264	GLY	0	0.017	0.008	7.961	-0.479	-0.479	0.000	0.000	0.000	0.000
10	A	265	MET	0	-0.051	-0.025	8.589	1.120	1.120	0.000	0.000	0.000	0.000
11	A	266	ASP	-1	-0.834	-0.916	12.284	-18.381	-18.381	0.000	0.000	0.000	0.000
12	A	267	PHE	0	-0.031	-0.019	10.659	1.397	1.397	0.000	0.000	0.000	0.000
13	A	268	LYS	1	0.840	0.909	9.759	17.759	17.759	0.000	0.000	0.000	0.000
14	A	269	GLU	-1	-0.827	-0.923	9.164	-19.855	-19.855	0.000	0.000	0.000	0.000
15	A	270	ILE	0	-0.031	-0.001	6.015	1.242	1.242	0.000	0.000	0.000	0.000
16	A	271	GLU	-1	-0.820	-0.898	5.946	-28.022	-28.022	0.000	0.000	0.000	0.000
17	A	272	LEU	0	-0.071	-0.037	7.442	0.763	0.763	0.000	0.000	0.000	0.000
18	A	273	ILE	0	-0.002	-0.006	8.925	1.320	1.320	0.000	0.000	0.000	0.000
19	A	274	GLY	0	0.034	0.021	12.611	1.744	1.744	0.000	0.000	0.000	0.000
20	A	275	SER	0	-0.022	-0.022	12.311	-1.613	-1.613	0.000	0.000	0.000	0.000
21	A	276	GLY	0	0.066	0.036	14.343	1.375	1.375	0.000	0.000	0.000	0.000
22	A	277	GLY	0	-0.001	0.008	17.127	-0.352	-0.352	0.000	0.000	0.000	0.000
23	A	278	PHE	0	-0.009	-0.027	18.937	0.011	0.011	0.000	0.000	0.000	0.000
24	A	279	GLY	0	0.022	0.011	15.381	0.078	0.078	0.000	0.000	0.000	0.000
25	A	280	GLN	0	-0.087	-0.023	10.746	0.658	0.658	0.000	0.000	0.000	0.000
26	A	281	VAL	0	0.015	0.008	12.881	0.673	0.673	0.000	0.000	0.000	0.000
27	A	282	PHE	0	-0.008	-0.006	6.721	-2.214	-2.214	0.000	0.000	0.000	0.000
28	A	283	LYS	1	0.900	0.951	10.753	22.524	22.524	0.000	0.000	0.000	0.000
29	A	284	ALA	0	0.000	0.002	10.418	-2.465	-2.465	0.000	0.000	0.000	0.000
30	A	285	LYS	1	0.916	0.977	11.880	19.304	19.304	0.000	0.000	0.000	0.000
31	A	286	HIS	0	0.086	0.039	13.669	-1.263	-1.263	0.000	0.000	0.000	0.000
32	A	287	ARG	1	0.822	0.897	10.142	26.156	26.156	0.000	0.000	0.000	0.000
33	A	288	ILE	0	-0.022	-0.001	16.629	0.518	0.518	0.000	0.000	0.000	0.000
34	A	289	ASP	-1	-0.748	-0.851	20.270	-14.659	-14.659	0.000	0.000	0.000	0.000
35	A	290	GLY	0	-0.019	0.008	18.693	0.424	0.424	0.000	0.000	0.000	0.000
36	A	291	LYS	1	0.919	0.962	19.090	13.477	13.477	0.000	0.000	0.000	0.000
37	A	292	THR	0	-0.037	-0.028	15.071	-0.649	-0.649	0.000	0.000	0.000	0.000
38	A	293	TYR	0	-0.085	-0.068	15.845	1.123	1.123	0.000	0.000	0.000	0.000
39	A	294	VAL	0	0.008	0.002	15.032	-1.352	-1.352	0.000	0.000	0.000	0.000
40	A	295	ILE	0	-0.028	-0.013	12.358	0.531	0.531	0.000	0.000	0.000	0.000
41	A	296	LYS	1	0.811	0.898	13.360	13.767	13.767	0.000	0.000	0.000	0.000
42	A	297	ARG	1	0.748	0.856	7.119	34.984	34.984	0.000	0.000	0.000	0.000
43	A	298	VAL	0	0.068	0.027	13.538	0.375	0.375	0.000	0.000	0.000	0.000
44	A	299	LYS	1	0.876	0.946	16.330	17.020	17.020	0.000	0.000	0.000	0.000
45	A	300	TYR	0	-0.088	-0.068	17.220	0.735	0.735	0.000	0.000	0.000	0.000
46	A	301	ASN	0	0.030	0.002	19.715	-0.267	-0.267	0.000	0.000	0.000	0.000
47	A	302	ASN	0	-0.010	-0.022	22.142	0.288	0.288	0.000	0.000	0.000	0.000
48	A	303	GLU	-1	-0.853	-0.917	25.015	-10.577	-10.577	0.000	0.000	0.000	0.000
49	A	304	LYS	1	0.923	0.962	27.239	10.597	10.597	0.000	0.000	0.000	0.000
50	A	305	ALA	0	0.038	0.017	21.907	0.050	0.050	0.000	0.000	0.000	0.000
51	A	306	GLU	-1	-0.824	-0.897	23.537	-12.386	-12.386	0.000	0.000	0.000	0.000
52	A	307	ARG	1	0.851	0.928	25.197	10.624	10.624	0.000	0.000	0.000	0.000
53	A	308	GLU	-1	-0.763	-0.864	21.901	-14.142	-14.142	0.000	0.000	0.000	0.000
54	A	309	VAL	0	0.052	0.017	21.597	0.159	0.159	0.000	0.000	0.000	0.000
55	A	310	LYS	1	0.895	0.947	24.638	11.502	11.502	0.000	0.000	0.000	0.000
56	A	311	ALA	0	-0.045	-0.018	28.189	0.422	0.422	0.000	0.000	0.000	0.000
57	A	312	LEU	0	0.038	0.004	23.518	0.262	0.262	0.000	0.000	0.000	0.000
58	A	313	ALA	0	0.007	0.013	27.086	0.147	0.147	0.000	0.000	0.000	0.000
59	A	314	LYS	1	0.868	0.943	28.328	9.817	9.817	0.000	0.000	0.000	0.000
60	A	315	LEU	0	-0.084	-0.047	29.597	0.461	0.461	0.000	0.000	0.000	0.000
61	A	316	ASP	-1	-0.877	-0.932	30.230	-10.171	-10.171	0.000	0.000	0.000	0.000
62	A	317	HIS	0	0.023	-0.002	32.006	0.198	0.198	0.000	0.000	0.000	0.000
63	A	318	VAL	0	0.055	0.033	31.768	-0.302	-0.302	0.000	0.000	0.000	0.000
64	A	319	ASN	0	-0.018	-0.018	31.325	0.000	0.000	0.000	0.000	0.000	0.000
65	A	320	ILE	0	-0.059	-0.026	28.646	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	321	VAL	0	-0.012	0.008	23.753	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	322	HIS	0	0.005	0.005	25.728	0.142	0.142	0.000	0.000	0.000	0.000
68	A	323	TYR	0	-0.003	-0.026	21.953	-0.590	-0.590	0.000	0.000	0.000	0.000
69	A	324	ASN	0	-0.026	-0.021	20.791	0.134	0.134	0.000	0.000	0.000	0.000
70	A	325	GLY	0	0.065	0.034	21.439	0.339	0.339	0.000	0.000	0.000	0.000
71	A	326	CYS	0	-0.076	-0.020	18.625	-0.277	-0.277	0.000	0.000	0.000	0.000
72	A	327	TRP	0	-0.027	-0.009	12.168	1.148	1.148	0.000	0.000	0.000	0.000
73	A	328	ASP	-1	-0.895	-0.946	16.663	-16.829	-16.829	0.000	0.000	0.000	0.000
74	A	329	GLY	0	0.057	0.027	13.999	-0.139	-0.139	0.000	0.000	0.000	0.000
75	A	330	PHE	0	0.002	0.001	12.575	0.114	0.114	0.000	0.000	0.000	0.000
76	A	331	ASP	-1	-0.729	-0.885	7.799	-42.210	-42.210	0.000	0.000	0.000	0.000
78	A	333	ASP	-1	-0.770	-0.853	9.033	-23.306	-23.306	0.000	0.000	0.000	0.000
79	A	334	PRO	0	0.030	-0.001	11.517	1.161	1.161	0.000	0.000	0.000	0.000
80	A	335	GLU	-1	-0.688	-0.841	10.691	-26.027	-26.027	0.000	0.000	0.000	0.000
81	A	336	THR	0	0.020	0.026	10.309	0.024	0.024	0.000	0.000	0.000	0.000
82	A	337	SER	0	-0.057	-0.037	12.804	1.799	1.799	0.000	0.000	0.000	0.000
83	A	338	SER	0	-0.088	-0.060	15.776	1.473	1.473	0.000	0.000	0.000	0.000
84	A	339	LYS	1	0.846	0.924	15.733	20.400	20.400	0.000	0.000	0.000	0.000
85	A	340	ASN	0	0.027	0.034	17.000	0.664	0.664	0.000	0.000	0.000	0.000
86	A	341	SER	0	-0.071	-0.046	11.993	-0.499	-0.499	0.000	0.000	0.000	0.000
87	A	342	SER	0	-0.009	-0.022	12.908	0.477	0.477	0.000	0.000	0.000	0.000
88	A	356	ARG	1	0.913	0.955	7.798	31.838	31.838	0.000	0.000	0.000	0.000
89	A	357	SER	0	0.023	0.035	11.193	0.783	0.783	0.000	0.000	0.000	0.000
90	A	358	LYS	1	0.837	0.922	8.594	31.077	31.077	0.000	0.000	0.000	0.000
91	A	359	THR	0	-0.011	-0.010	12.120	1.787	1.787	0.000	0.000	0.000	0.000
92	A	360	LYS	1	0.879	0.953	13.961	14.127	14.127	0.000	0.000	0.000	0.000
93	A	361	CYS	0	-0.061	-0.011	13.379	-0.147	-0.147	0.000	0.000	0.000	0.000
94	A	362	LEU	0	0.016	0.000	15.354	0.524	0.524	0.000	0.000	0.000	0.000
95	A	363	PHE	0	-0.017	-0.011	9.656	-1.464	-1.464	0.000	0.000	0.000	0.000
96	A	364	ILE	0	0.007	-0.010	15.208	1.169	1.169	0.000	0.000	0.000	0.000
97	A	365	GLN	0	-0.013	0.005	16.997	-0.828	-0.828	0.000	0.000	0.000	0.000
98	A	366	MET	0	-0.022	-0.010	17.971	0.817	0.817	0.000	0.000	0.000	0.000
99	A	367	GLU	-1	-0.705	-0.858	19.364	-12.787	-12.787	0.000	0.000	0.000	0.000
100	A	368	PHE	0	-0.025	-0.022	17.527	-0.516	-0.516	0.000	0.000	0.000	0.000
101	A	369	CYS	0	-0.036	-0.004	19.572	0.747	0.747	0.000	0.000	0.000	0.000
102	A	370	ASP	-1	-0.879	-0.945	20.499	-13.289	-13.289	0.000	0.000	0.000	0.000
103	A	371	LYS	1	0.847	0.926	21.541	11.541	11.541	0.000	0.000	0.000	0.000
104	A	372	GLY	0	0.018	0.030	21.990	0.291	0.291	0.000	0.000	0.000	0.000
105	A	373	THR	0	-0.019	-0.023	22.622	0.338	0.338	0.000	0.000	0.000	0.000
106	A	374	LEU	0	0.051	0.012	25.227	0.238	0.238	0.000	0.000	0.000	0.000
107	A	375	GLU	-1	-0.943	-0.974	26.015	-11.451	-11.451	0.000	0.000	0.000	0.000
108	A	376	GLN	0	0.052	0.025	21.131	0.302	0.302	0.000	0.000	0.000	0.000
109	A	377	TRP	0	0.018	0.012	26.956	0.229	0.229	0.000	0.000	0.000	0.000
110	A	378	ILE	0	-0.023	-0.017	29.947	0.299	0.299	0.000	0.000	0.000	0.000
111	A	379	GLU	-1	-0.889	-0.939	27.785	-10.599	-10.599	0.000	0.000	0.000	0.000
112	A	380	LYS	1	0.837	0.922	27.338	10.846	10.846	0.000	0.000	0.000	0.000
113	A	381	ARG	1	0.905	0.942	31.108	8.757	8.757	0.000	0.000	0.000	0.000
114	A	382	ARG	1	0.802	0.900	30.767	9.882	9.882	0.000	0.000	0.000	0.000
115	A	383	GLY	0	0.026	0.029	35.866	0.150	0.150	0.000	0.000	0.000	0.000
116	A	384	GLU	-1	-0.959	-0.977	34.999	-8.613	-8.613	0.000	0.000	0.000	0.000
117	A	385	LYS	1	0.943	0.965	39.334	7.078	7.078	0.000	0.000	0.000	0.000
118	A	386	LEU	0	0.000	-0.011	40.636	-0.110	-0.110	0.000	0.000	0.000	0.000
119	A	387	ASP	-1	-0.816	-0.896	39.480	-7.554	-7.554	0.000	0.000	0.000	0.000
120	A	388	LYS	1	0.869	0.907	40.837	6.548	6.548	0.000	0.000	0.000	0.000
121	A	389	VAL	0	0.013	0.010	42.644	0.006	0.006	0.000	0.000	0.000	0.000
122	A	390	LEU	0	0.015	0.004	35.244	-0.068	-0.068	0.000	0.000	0.000	0.000
123	A	391	ALA	0	-0.008	0.000	38.239	-0.187	-0.187	0.000	0.000	0.000	0.000
124	A	392	LEU	0	-0.021	-0.016	39.325	-0.077	-0.077	0.000	0.000	0.000	0.000
125	A	393	GLU	-1	-0.867	-0.908	37.906	-8.055	-8.055	0.000	0.000	0.000	0.000
126	A	394	LEU	0	0.022	-0.001	33.115	-0.150	-0.150	0.000	0.000	0.000	0.000
127	A	395	PHE	0	0.046	0.017	36.013	-0.141	-0.141	0.000	0.000	0.000	0.000
128	A	396	GLU	-1	-0.803	-0.866	38.263	-7.407	-7.407	0.000	0.000	0.000	0.000
129	A	397	GLN	0	-0.047	-0.043	34.375	-0.323	-0.323	0.000	0.000	0.000	0.000
130	A	398	ILE	0	-0.003	0.003	32.925	-0.138	-0.138	0.000	0.000	0.000	0.000
131	A	399	THR	0	-0.009	-0.027	35.224	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	400	LYS	1	0.870	0.915	37.912	7.756	7.756	0.000	0.000	0.000	0.000
133	A	401	GLY	0	0.046	0.035	34.377	0.020	0.020	0.000	0.000	0.000	0.000
134	A	402	VAL	0	-0.024	-0.021	35.193	-0.088	-0.088	0.000	0.000	0.000	0.000
135	A	403	ASP	-1	-0.850	-0.894	36.823	-7.486	-7.486	0.000	0.000	0.000	0.000
136	A	404	TYR	0	0.018	0.024	34.170	0.067	0.067	0.000	0.000	0.000	0.000
137	A	405	ILE	0	0.015	0.016	32.388	0.012	0.012	0.000	0.000	0.000	0.000
138	A	406	HIS	0	-0.066	-0.053	36.008	0.239	0.239	0.000	0.000	0.000	0.000
139	A	407	SER	0	-0.057	-0.035	39.165	0.144	0.144	0.000	0.000	0.000	0.000
140	A	408	LYS	1	0.885	0.954	35.278	8.772	8.772	0.000	0.000	0.000	0.000
141	A	409	LYS	1	0.905	0.950	37.564	7.360	7.360	0.000	0.000	0.000	0.000
142	A	410	LEU	0	-0.027	0.000	32.293	-0.093	-0.093	0.000	0.000	0.000	0.000
143	A	411	ILE	0	0.010	0.003	35.147	0.221	0.221	0.000	0.000	0.000	0.000
144	A	412	ASN	0	-0.001	-0.017	29.083	-0.175	-0.175	0.000	0.000	0.000	0.000
145	A	413	ARG	1	0.797	0.862	31.350	9.595	9.595	0.000	0.000	0.000	0.000
146	A	414	ASP	-1	-0.809	-0.880	27.611	-11.440	-11.440	0.000	0.000	0.000	0.000
147	A	415	LEU	0	0.014	0.021	29.763	-0.311	-0.311	0.000	0.000	0.000	0.000
148	A	416	LYS	1	0.846	0.909	26.791	11.964	11.964	0.000	0.000	0.000	0.000
149	A	417	PRO	0	0.045	0.019	29.276	-0.324	-0.324	0.000	0.000	0.000	0.000
150	A	418	SER	0	0.061	0.029	24.639	-0.053	-0.053	0.000	0.000	0.000	0.000
151	A	419	ASN	0	-0.096	-0.044	24.444	-0.908	-0.908	0.000	0.000	0.000	0.000
152	A	420	ILE	0	-0.009	0.002	26.158	0.150	0.150	0.000	0.000	0.000	0.000
153	A	421	PHE	0	-0.009	0.000	21.867	-0.168	-0.168	0.000	0.000	0.000	0.000
154	A	422	LEU	0	0.021	0.015	25.601	0.504	0.504	0.000	0.000	0.000	0.000
155	A	423	VAL	0	0.022	0.012	25.091	-0.508	-0.508	0.000	0.000	0.000	0.000
156	A	424	ASP	-1	-0.876	-0.931	26.880	-10.006	-10.006	0.000	0.000	0.000	0.000
157	A	425	THR	0	0.005	-0.012	29.780	-0.073	-0.073	0.000	0.000	0.000	0.000
158	A	426	LYS	1	0.904	0.947	31.936	9.556	9.556	0.000	0.000	0.000	0.000
159	A	427	GLN	0	-0.031	-0.008	31.182	0.257	0.257	0.000	0.000	0.000	0.000
160	A	428	VAL	0	0.034	0.015	29.686	-0.400	-0.400	0.000	0.000	0.000	0.000
161	A	429	LYS	1	0.797	0.906	26.857	11.398	11.398	0.000	0.000	0.000	0.000
162	A	430	ILE	0	-0.037	-0.017	27.893	-0.292	-0.292	0.000	0.000	0.000	0.000
163	A	431	GLY	0	0.050	0.008	24.778	-0.059	-0.059	0.000	0.000	0.000	0.000
164	A	432	ASP	-1	-0.877	-0.930	23.291	-14.506	-14.506	0.000	0.000	0.000	0.000
165	A	433	PHE	0	0.024	-0.005	24.559	0.783	0.783	0.000	0.000	0.000	0.000
166	A	434	GLY	0	0.020	0.017	24.313	0.225	0.225	0.000	0.000	0.000	0.000
167	A	435	LEU	0	-0.043	-0.015	25.000	0.201	0.201	0.000	0.000	0.000	0.000
168	A	436	VAL	0	0.026	0.047	28.434	0.552	0.552	0.000	0.000	0.000	0.000
169	A	437	THR	0	-0.056	-0.040	30.443	-0.181	-0.181	0.000	0.000	0.000	0.000
170	A	438	SER	0	-0.002	-0.003	33.432	0.004	0.004	0.000	0.000	0.000	0.000
171	A	439	LEU	0	0.028	0.018	36.809	0.056	0.056	0.000	0.000	0.000	0.000
172	A	440	LYS	1	0.845	0.909	39.665	7.692	7.692	0.000	0.000	0.000	0.000
173	A	441	ASN	0	0.063	0.007	40.230	-0.416	-0.416	0.000	0.000	0.000	0.000
174	A	442	ASP	-1	-0.864	-0.923	40.117	-7.812	-7.812	0.000	0.000	0.000	0.000
175	A	443	GLY	0	0.040	0.030	42.838	0.163	0.163	0.000	0.000	0.000	0.000
176	A	444	LYS	1	0.863	0.927	40.203	7.406	7.406	0.000	0.000	0.000	0.000
177	A	445	ARG	1	0.759	0.897	37.731	8.054	8.054	0.000	0.000	0.000	0.000
178	A	446	THR	0	-0.075	-0.046	31.626	-0.065	-0.065	0.000	0.000	0.000	0.000
179	A	447	ARG	1	1.003	1.003	35.102	8.308	8.308	0.000	0.000	0.000	0.000
180	A	448	SER	0	0.037	0.038	33.573	-0.261	-0.261	0.000	0.000	0.000	0.000
181	A	449	LYS	1	0.932	0.955	27.039	11.780	11.780	0.000	0.000	0.000	0.000
182	A	450	GLY	0	0.018	0.019	28.672	-0.246	-0.246	0.000	0.000	0.000	0.000
183	A	451	THR	0	0.026	-0.003	28.490	0.314	0.314	0.000	0.000	0.000	0.000
184	A	452	LEU	0	0.053	0.016	30.908	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	453	ARG	1	0.879	0.966	31.461	9.757	9.757	0.000	0.000	0.000	0.000
186	A	454	TYR	0	-0.005	-0.052	31.717	0.119	0.119	0.000	0.000	0.000	0.000
187	A	455	MET	0	-0.037	0.010	31.654	0.205	0.205	0.000	0.000	0.000	0.000
188	A	456	SER	0	0.034	0.004	36.362	0.099	0.099	0.000	0.000	0.000	0.000
189	A	457	PRO	0	0.034	0.012	40.064	-0.118	-0.118	0.000	0.000	0.000	0.000
190	A	458	GLU	-1	-0.689	-0.784	42.222	-7.664	-7.664	0.000	0.000	0.000	0.000
191	A	459	GLN	0	-0.023	-0.006	34.090	0.097	0.097	0.000	0.000	0.000	0.000
192	A	460	ILE	0	-0.038	-0.023	37.333	-0.229	-0.229	0.000	0.000	0.000	0.000
193	A	461	SER	0	-0.064	-0.034	38.912	0.014	0.014	0.000	0.000	0.000	0.000
194	A	462	SER	0	-0.022	-0.020	41.469	0.188	0.188	0.000	0.000	0.000	0.000
195	A	463	GLN	0	-0.042	-0.043	38.689	-0.153	-0.153	0.000	0.000	0.000	0.000
196	A	464	ASP	-1	-0.854	-0.909	41.204	-7.226	-7.226	0.000	0.000	0.000	0.000
197	A	465	TYR	0	0.061	0.041	36.380	-0.124	-0.124	0.000	0.000	0.000	0.000
198	A	466	GLY	0	0.002	0.012	41.314	-0.133	-0.133	0.000	0.000	0.000	0.000
199	A	467	LYS	1	0.956	0.969	39.910	7.063	7.063	0.000	0.000	0.000	0.000
200	A	468	GLU	-1	-0.802	-0.913	40.890	-7.588	-7.588	0.000	0.000	0.000	0.000
201	A	469	VAL	0	0.021	0.021	36.603	0.020	0.020	0.000	0.000	0.000	0.000
202	A	470	ASP	-1	-0.738	-0.859	35.757	-9.185	-9.185	0.000	0.000	0.000	0.000
203	A	471	LEU	0	-0.023	-0.010	37.956	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	472	TYR	0	0.036	0.027	39.678	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	473	ALA	0	-0.006	0.003	35.484	0.006	0.006	0.000	0.000	0.000	0.000
206	A	474	LEU	0	-0.019	-0.019	37.136	-0.073	-0.073	0.000	0.000	0.000	0.000
207	A	475	GLY	0	0.033	0.017	38.754	0.061	0.061	0.000	0.000	0.000	0.000
208	A	476	LEU	0	-0.006	0.000	37.905	0.056	0.056	0.000	0.000	0.000	0.000
209	A	477	ILE	0	-0.012	-0.006	33.656	-0.031	-0.031	0.000	0.000	0.000	0.000
210	A	478	LEU	0	-0.020	0.002	37.179	0.008	0.008	0.000	0.000	0.000	0.000
211	A	479	ALA	0	0.030	0.012	40.474	0.083	0.083	0.000	0.000	0.000	0.000
212	A	480	GLU	-1	-0.771	-0.873	34.626	-9.246	-9.246	0.000	0.000	0.000	0.000
213	A	481	LEU	0	-0.033	-0.005	34.784	-0.072	-0.072	0.000	0.000	0.000	0.000
214	A	482	LEU	0	0.002	0.002	38.297	0.056	0.056	0.000	0.000	0.000	0.000
215	A	483	HIS	1	0.823	0.906	41.009	7.595	7.595	0.000	0.000	0.000	0.000
216	A	484	VAL	0	0.009	0.016	37.933	-0.195	-0.195	0.000	0.000	0.000	0.000
217	A	485	CYS	0	-0.073	-0.020	37.638	0.206	0.206	0.000	0.000	0.000	0.000
218	A	486	ASP	-1	-0.806	-0.902	37.189	-7.993	-7.993	0.000	0.000	0.000	0.000
219	A	487	THR	0	-0.040	-0.032	36.206	-0.190	-0.190	0.000	0.000	0.000	0.000
220	A	488	ALA	0	0.049	0.016	33.017	0.060	0.060	0.000	0.000	0.000	0.000
221	A	489	PHE	0	-0.016	-0.004	35.133	0.036	0.036	0.000	0.000	0.000	0.000
222	A	490	GLU	-1	-0.778	-0.881	38.243	-7.481	-7.481	0.000	0.000	0.000	0.000
223	A	491	THR	0	0.005	-0.006	35.040	0.039	0.039	0.000	0.000	0.000	0.000
224	A	492	SER	0	-0.021	-0.007	36.894	0.064	0.064	0.000	0.000	0.000	0.000
225	A	493	LYS	1	0.955	0.983	38.385	7.193	7.193	0.000	0.000	0.000	0.000
226	A	494	PHE	0	0.068	0.032	39.895	0.117	0.117	0.000	0.000	0.000	0.000
227	A	495	PHE	0	0.001	-0.026	36.328	0.033	0.033	0.000	0.000	0.000	0.000
228	A	496	THR	0	-0.062	-0.029	40.525	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	497	ASP	-1	-0.910	-0.954	43.002	-6.808	-6.808	0.000	0.000	0.000	0.000
230	A	498	LEU	0	-0.043	-0.028	41.419	0.107	0.107	0.000	0.000	0.000	0.000
231	A	499	ARG	1	0.807	0.893	37.585	8.356	8.356	0.000	0.000	0.000	0.000
232	A	500	ASP	-1	-0.890	-0.941	44.088	-6.869	-6.869	0.000	0.000	0.000	0.000
233	A	501	GLY	0	-0.010	0.008	47.252	0.160	0.160	0.000	0.000	0.000	0.000
234	A	502	ILE	0	-0.014	0.003	48.611	0.156	0.156	0.000	0.000	0.000	0.000
235	A	503	ILE	0	-0.044	-0.017	46.842	-0.141	-0.141	0.000	0.000	0.000	0.000
236	A	504	SER	0	0.032	0.007	47.897	0.172	0.172	0.000	0.000	0.000	0.000
237	A	505	ASP	-1	-0.840	-0.921	49.722	-5.964	-5.964	0.000	0.000	0.000	0.000
238	A	506	ILE	0	-0.032	-0.007	45.717	0.057	0.057	0.000	0.000	0.000	0.000
239	A	507	PHE	0	-0.038	-0.005	43.967	-0.090	-0.090	0.000	0.000	0.000	0.000
240	A	508	ASP	-1	-0.803	-0.912	49.523	-6.079	-6.079	0.000	0.000	0.000	0.000
241	A	509	LYS	1	0.951	0.952	52.191	5.462	5.462	0.000	0.000	0.000	0.000
242	A	510	LYS	1	0.923	0.975	51.111	6.234	6.234	0.000	0.000	0.000	0.000
243	A	511	GLU	-1	-0.791	-0.886	47.769	-6.727	-6.727	0.000	0.000	0.000	0.000
244	A	512	LYS	1	0.857	0.914	48.880	5.998	5.998	0.000	0.000	0.000	0.000
245	A	513	THR	0	-0.056	-0.018	50.881	-0.022	-0.022	0.000	0.000	0.000	0.000
246	A	514	LEU	0	0.001	0.002	45.786	-0.022	-0.022	0.000	0.000	0.000	0.000
247	A	515	LEU	0	0.021	0.006	43.876	-0.107	-0.107	0.000	0.000	0.000	0.000
248	A	516	GLN	0	0.013	0.002	47.179	-0.142	-0.142	0.000	0.000	0.000	0.000
249	A	517	LYS	1	0.854	0.935	49.441	6.158	6.158	0.000	0.000	0.000	0.000
250	A	518	LEU	0	-0.025	-0.016	43.253	-0.059	-0.059	0.000	0.000	0.000	0.000
251	A	519	LEU	0	-0.017	-0.014	42.102	-0.155	-0.155	0.000	0.000	0.000	0.000
252	A	520	SER	0	-0.016	-0.011	45.534	0.021	0.021	0.000	0.000	0.000	0.000
253	A	521	LYS	1	0.850	0.897	46.234	6.733	6.733	0.000	0.000	0.000	0.000
254	A	522	LYS	1	0.863	0.937	47.960	6.057	6.057	0.000	0.000	0.000	0.000
255	A	523	PRO	0	0.001	-0.016	46.059	-0.058	-0.058	0.000	0.000	0.000	0.000
256	A	524	GLU	-1	-0.884	-0.954	47.602	-6.520	-6.520	0.000	0.000	0.000	0.000
257	A	525	ASP	-1	-0.816	-0.852	50.439	-6.115	-6.115	0.000	0.000	0.000	0.000
258	A	526	ARG	1	0.695	0.819	43.297	7.289	7.289	0.000	0.000	0.000	0.000
259	A	527	PRO	0	0.018	0.024	47.004	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	528	ASN	0	0.003	-0.028	45.161	-0.141	-0.141	0.000	0.000	0.000	0.000
261	A	529	THR	0	0.043	-0.022	40.343	0.102	0.102	0.000	0.000	0.000	0.000
262	A	530	SER	0	0.015	0.009	43.633	0.063	0.063	0.000	0.000	0.000	0.000
263	A	531	GLU	-1	-0.908	-0.950	46.567	-6.183	-6.183	0.000	0.000	0.000	0.000
264	A	532	ILE	0	0.005	0.025	42.809	0.088	0.088	0.000	0.000	0.000	0.000
265	A	533	LEU	0	0.027	0.005	41.735	0.047	0.047	0.000	0.000	0.000	0.000
266	A	534	ARG	1	0.953	0.994	45.739	6.438	6.438	0.000	0.000	0.000	0.000
267	A	535	THR	0	-0.026	-0.021	48.257	0.156	0.156	0.000	0.000	0.000	0.000
268	A	536	LEU	0	0.003	-0.003	42.966	0.078	0.078	0.000	0.000	0.000	0.000
269	A	537	THR	0	-0.023	-0.027	47.303	0.032	0.032	0.000	0.000	0.000	0.000
270	A	538	VAL	0	-0.078	-0.048	49.327	0.134	0.134	0.000	0.000	0.000	0.000
271	A	539	TRP	0	-0.014	-0.026	46.350	0.082	0.082	0.000	0.000	0.000	0.000
272	A	540	LYS	1	0.840	0.925	44.130	7.095	7.095	0.000	0.000	0.000	0.000
273	A	541	LYS	0	0.002	0.032	50.384	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:256:ALA)