FMO DATABASE

FMODB ID: 2GK2R

Calculation Name: 2ETM-B-Xray547

Preferred Name: Focal adhesion kinase 1

Target Type: SINGLE PROTEIN

Ligand Name: 7-pyridin-2-yl-n-(3,4,5-trimethoxyphenyl)-7h-pyrrolo[2,3-d]pyrimidin-2-amine

Ligand 3-letter code: 7PY

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ETM

Chain ID: B

ChEMBL ID: CHEMBL2695

UniProt ID: Q05397

Base Structure: X-ray

Registration Date: 2025-10-06

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	276
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4052767.503739
FMO2-HF: Nuclear repulsion	3938783.775642
FMO2-HF: Total energy	-113983.728097
FMO2-MP2: Total energy	-114308.277662

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(B:413:ARG)

Summations of interaction energy for fragment #1(B:413: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.
-69.549	-65.107	16.962	-11.649	-9.754	-0.114

Interaction energy analysis for fragmet #1(B:413:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.747 / q_NPA : 1.849

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	B	415	TYR	0	0.094	0.059	3.862	8.455	13.010	-0.015	-2.426	-2.115	-0.010
4	B	416	GLU	-1	-0.826	-0.874	1.749	-153.336	-156.116	16.764	-8.430	-5.553	-0.096
5	B	417	ILE	0	0.006	0.002	3.656	10.475	10.797	0.004	-0.131	-0.195	-0.001
60	B	473	LEU	0	-0.055	-0.040	2.720	-7.250	-6.179	0.171	-0.375	-0.867	-0.005
63	B	476	ARG	1	0.807	0.880	3.212	95.529	96.152	0.018	-0.115	-0.525	0.000
76	B	489	VAL	0	-0.051	-0.021	3.477	2.877	3.186	0.009	-0.082	-0.236	-0.001
78	B	491	THR	0	-0.061	-0.073	3.394	5.602	5.944	0.011	-0.090	-0.263	-0.001
6	B	418	GLN	0	0.000	0.000	7.296	-0.884	-0.884	0.000	0.000	0.000	0.000
7	B	419	ARG	1	0.884	0.946	10.229	43.733	43.733	0.000	0.000	0.000	0.000
8	B	420	GLU	-1	-0.832	-0.931	12.273	-38.253	-38.253	0.000	0.000	0.000	0.000
9	B	421	ARG	1	0.851	0.937	12.718	38.023	38.023	0.000	0.000	0.000	0.000
10	B	422	ILE	0	-0.026	-0.008	12.127	-0.203	-0.203	0.000	0.000	0.000	0.000
11	B	423	GLU	-1	-0.884	-0.931	15.240	-25.130	-25.130	0.000	0.000	0.000	0.000
12	B	424	LEU	0	-0.053	-0.024	17.337	0.211	0.211	0.000	0.000	0.000	0.000
13	B	425	GLY	0	0.045	0.007	19.056	1.092	1.092	0.000	0.000	0.000	0.000
14	B	426	ARG	1	0.860	0.935	22.703	22.126	22.126	0.000	0.000	0.000	0.000
15	B	427	CYS	0	-0.001	0.019	22.921	-0.715	-0.715	0.000	0.000	0.000	0.000
16	B	428	ILE	0	-0.050	-0.045	20.846	1.039	1.039	0.000	0.000	0.000	0.000
17	B	429	GLY	0	0.030	0.013	24.149	0.493	0.493	0.000	0.000	0.000	0.000
18	B	430	GLU	-1	-0.977	-0.983	21.913	-25.156	-25.156	0.000	0.000	0.000	0.000
19	B	431	GLY	0	0.068	0.042	19.800	-0.097	-0.097	0.000	0.000	0.000	0.000
20	B	432	GLN	0	-0.076	-0.055	19.795	-1.046	-1.046	0.000	0.000	0.000	0.000
21	B	433	PHE	0	-0.022	-0.030	16.029	0.654	0.654	0.000	0.000	0.000	0.000
22	B	434	GLY	0	-0.021	-0.019	18.523	-0.127	-0.127	0.000	0.000	0.000	0.000
23	B	435	ASP	-1	-0.812	-0.884	19.502	-26.173	-26.173	0.000	0.000	0.000	0.000
24	B	436	VAL	0	0.000	0.004	18.063	-2.150	-2.150	0.000	0.000	0.000	0.000
25	B	437	HIS	0	0.018	0.006	18.549	2.167	2.167	0.000	0.000	0.000	0.000
26	B	438	GLN	0	0.012	0.011	19.028	-0.511	-0.511	0.000	0.000	0.000	0.000
27	B	439	GLY	0	0.044	0.024	18.859	0.814	0.814	0.000	0.000	0.000	0.000
28	B	440	ILE	0	0.028	0.014	18.792	-0.229	-0.229	0.000	0.000	0.000	0.000
29	B	441	TYR	0	0.006	0.006	10.916	-1.035	-1.035	0.000	0.000	0.000	0.000
30	B	442	MET	0	0.020	0.007	15.923	0.937	0.937	0.000	0.000	0.000	0.000
31	B	443	SER	0	-0.028	-0.030	14.481	-0.689	-0.689	0.000	0.000	0.000	0.000
32	B	444	PRO	0	-0.065	-0.034	12.361	1.871	1.871	0.000	0.000	0.000	0.000
33	B	445	GLU	-1	-0.912	-0.944	13.793	-38.407	-38.407	0.000	0.000	0.000	0.000
34	B	446	ASN	0	-0.065	-0.041	16.069	-0.602	-0.602	0.000	0.000	0.000	0.000
35	B	447	PRO	0	0.022	0.006	19.047	0.000	0.000	0.000	0.000	0.000	0.000
36	B	448	ALA	0	0.004	0.018	18.992	-0.948	-0.948	0.000	0.000	0.000	0.000
37	B	449	LEU	0	0.011	0.012	16.200	1.215	1.215	0.000	0.000	0.000	0.000
38	B	450	ALA	0	0.019	0.010	18.788	-0.811	-0.811	0.000	0.000	0.000	0.000
39	B	451	VAL	0	-0.028	-0.039	14.585	-1.022	-1.022	0.000	0.000	0.000	0.000
40	B	452	ALA	0	-0.014	0.005	17.000	1.374	1.374	0.000	0.000	0.000	0.000
41	B	453	ILE	0	-0.020	-0.004	13.885	-2.702	-2.702	0.000	0.000	0.000	0.000
42	B	454	LYS	1	0.877	0.931	14.120	38.455	38.455	0.000	0.000	0.000	0.000
43	B	455	THR	0	-0.041	-0.036	13.486	-2.758	-2.758	0.000	0.000	0.000	0.000
44	B	456	CYS	0	-0.040	0.001	12.789	0.523	0.523	0.000	0.000	0.000	0.000
45	B	457	LYS	1	0.875	0.934	15.735	25.707	25.707	0.000	0.000	0.000	0.000
46	B	458	ASN	0	0.020	0.012	18.059	1.325	1.325	0.000	0.000	0.000	0.000
47	B	460	THR	0	0.056	0.022	13.781	-2.511	-2.511	0.000	0.000	0.000	0.000
48	B	461	SER	0	-0.011	0.013	16.374	-0.149	-0.149	0.000	0.000	0.000	0.000
49	B	462	ASP	-1	-0.753	-0.878	13.262	-42.659	-42.659	0.000	0.000	0.000	0.000
50	B	463	SER	0	0.035	0.021	13.225	-2.204	-2.204	0.000	0.000	0.000	0.000
51	B	464	VAL	0	-0.052	-0.012	14.902	-0.255	-0.255	0.000	0.000	0.000	0.000
52	B	465	ARG	1	0.921	0.939	8.959	49.854	49.854	0.000	0.000	0.000	0.000
53	B	466	GLU	-1	-0.935	-0.964	9.219	-54.032	-54.032	0.000	0.000	0.000	0.000
54	B	467	LYS	1	0.831	0.878	10.389	34.430	34.430	0.000	0.000	0.000	0.000
55	B	468	PHE	0	0.022	0.028	10.773	1.081	1.081	0.000	0.000	0.000	0.000
56	B	469	LEU	0	0.027	-0.008	6.121	-0.913	-0.913	0.000	0.000	0.000	0.000
57	B	470	GLN	0	-0.024	0.001	7.992	-3.972	-3.972	0.000	0.000	0.000	0.000
58	B	471	GLU	-1	-0.731	-0.857	9.288	-39.587	-39.587	0.000	0.000	0.000	0.000
59	B	472	ALA	0	0.042	0.015	7.263	0.722	0.722	0.000	0.000	0.000	0.000
61	B	474	THR	0	-0.035	-0.011	6.047	1.578	1.578	0.000	0.000	0.000	0.000
62	B	475	MET	0	-0.006	-0.015	9.238	1.568	1.568	0.000	0.000	0.000	0.000
64	B	477	GLN	0	-0.097	-0.038	8.189	0.451	0.451	0.000	0.000	0.000	0.000
65	B	478	PHE	0	-0.089	-0.055	10.243	3.846	3.846	0.000	0.000	0.000	0.000
66	B	479	ASP	-1	-0.902	-0.941	13.727	-38.163	-38.163	0.000	0.000	0.000	0.000
67	B	480	HIS	0	0.006	-0.005	16.223	1.208	1.208	0.000	0.000	0.000	0.000
68	B	481	PRO	0	0.013	0.015	19.767	-0.479	-0.479	0.000	0.000	0.000	0.000
69	B	482	HIS	1	0.868	0.917	22.364	24.534	24.534	0.000	0.000	0.000	0.000
70	B	483	ILE	0	-0.032	-0.006	16.419	0.550	0.550	0.000	0.000	0.000	0.000
71	B	484	VAL	0	-0.007	0.000	16.555	-0.238	-0.238	0.000	0.000	0.000	0.000
72	B	485	LYS	1	0.943	0.966	13.381	40.255	40.255	0.000	0.000	0.000	0.000
73	B	486	LEU	0	-0.033	-0.009	7.566	0.331	0.331	0.000	0.000	0.000	0.000
74	B	487	ILE	0	-0.041	-0.029	11.545	0.297	0.297	0.000	0.000	0.000	0.000
75	B	488	GLY	0	0.032	0.001	7.384	-2.144	-2.144	0.000	0.000	0.000	0.000
77	B	490	ILE	0	-0.011	0.012	5.395	-3.716	-3.716	0.000	0.000	0.000	0.000
79	B	492	GLU	-1	-0.869	-0.921	6.219	-48.314	-48.314	0.000	0.000	0.000	0.000
80	B	493	ASN	0	-0.040	-0.024	9.039	-0.266	-0.266	0.000	0.000	0.000	0.000
81	B	494	PRO	0	-0.018	-0.008	12.216	1.280	1.280	0.000	0.000	0.000	0.000
82	B	495	VAL	0	-0.004	-0.001	8.669	-1.058	-1.058	0.000	0.000	0.000	0.000
83	B	496	TRP	0	0.014	-0.011	9.510	3.623	3.623	0.000	0.000	0.000	0.000
84	B	497	ILE	0	-0.023	-0.005	8.716	-6.797	-6.797	0.000	0.000	0.000	0.000
85	B	498	ILE	0	-0.009	0.006	9.683	4.715	4.715	0.000	0.000	0.000	0.000
86	B	499	MET	0	-0.004	0.001	11.360	-2.277	-2.277	0.000	0.000	0.000	0.000
87	B	500	GLU	-1	-0.733	-0.848	14.116	-30.078	-30.078	0.000	0.000	0.000	0.000
88	B	501	LEU	0	-0.038	0.001	17.322	0.483	0.483	0.000	0.000	0.000	0.000
89	B	502	CYS	0	-0.036	0.000	20.342	0.840	0.840	0.000	0.000	0.000	0.000
90	B	503	THR	0	0.024	-0.012	23.112	0.745	0.745	0.000	0.000	0.000	0.000
91	B	504	LEU	0	-0.044	-0.005	25.971	0.745	0.745	0.000	0.000	0.000	0.000
92	B	505	GLY	0	0.007	0.015	26.336	0.645	0.645	0.000	0.000	0.000	0.000
93	B	506	GLU	-1	-0.844	-0.923	26.776	-22.186	-22.186	0.000	0.000	0.000	0.000
94	B	507	LEU	0	0.031	0.007	27.715	0.838	0.838	0.000	0.000	0.000	0.000
95	B	508	ARG	1	0.812	0.900	29.940	20.132	20.132	0.000	0.000	0.000	0.000
96	B	509	SER	0	0.031	0.013	31.186	0.442	0.442	0.000	0.000	0.000	0.000
97	B	510	PHE	0	0.017	0.012	31.420	0.619	0.619	0.000	0.000	0.000	0.000
98	B	511	LEU	0	0.014	0.014	33.331	0.582	0.582	0.000	0.000	0.000	0.000
99	B	512	GLN	0	-0.050	-0.028	35.001	0.180	0.180	0.000	0.000	0.000	0.000
100	B	513	VAL	0	-0.022	-0.009	36.259	0.585	0.585	0.000	0.000	0.000	0.000
101	B	514	ARG	1	0.886	0.940	34.203	18.164	18.164	0.000	0.000	0.000	0.000
102	B	515	LYS	1	0.915	0.967	39.156	15.703	15.703	0.000	0.000	0.000	0.000
103	B	516	TYR	0	-0.040	-0.022	41.448	0.171	0.171	0.000	0.000	0.000	0.000
104	B	517	SER	0	-0.063	-0.035	41.059	0.244	0.244	0.000	0.000	0.000	0.000
105	B	518	LEU	0	-0.035	-0.007	36.740	-0.330	-0.330	0.000	0.000	0.000	0.000
106	B	519	ASP	-1	-0.753	-0.831	41.041	-15.376	-15.376	0.000	0.000	0.000	0.000
107	B	520	LEU	0	0.013	-0.004	40.763	-0.505	-0.505	0.000	0.000	0.000	0.000
108	B	521	ALA	0	0.053	0.034	39.586	-0.494	-0.494	0.000	0.000	0.000	0.000
109	B	522	SER	0	-0.001	-0.020	37.011	-0.681	-0.681	0.000	0.000	0.000	0.000
110	B	523	LEU	0	-0.060	-0.025	35.566	-0.668	-0.668	0.000	0.000	0.000	0.000
111	B	524	ILE	0	-0.017	-0.012	35.049	-0.602	-0.602	0.000	0.000	0.000	0.000
112	B	525	LEU	0	0.024	0.028	32.765	-0.637	-0.637	0.000	0.000	0.000	0.000
113	B	526	TYR	0	-0.027	-0.037	30.932	-0.717	-0.717	0.000	0.000	0.000	0.000
114	B	527	ALA	0	0.022	0.011	29.983	-0.800	-0.800	0.000	0.000	0.000	0.000
115	B	528	TYR	0	0.041	0.017	30.272	-0.780	-0.780	0.000	0.000	0.000	0.000
116	B	529	GLN	0	0.014	0.000	27.707	-1.144	-1.144	0.000	0.000	0.000	0.000
117	B	530	LEU	0	0.030	0.030	25.096	-1.130	-1.130	0.000	0.000	0.000	0.000
118	B	531	SER	0	-0.034	-0.028	25.433	-0.626	-0.626	0.000	0.000	0.000	0.000
119	B	532	THR	0	-0.084	-0.072	26.208	-0.617	-0.617	0.000	0.000	0.000	0.000
120	B	533	ALA	0	0.029	0.018	21.566	-0.701	-0.701	0.000	0.000	0.000	0.000
121	B	534	LEU	0	0.000	-0.002	21.281	-1.195	-1.195	0.000	0.000	0.000	0.000
122	B	535	ALA	0	0.007	-0.004	22.826	-0.304	-0.304	0.000	0.000	0.000	0.000
123	B	536	TYR	0	-0.006	0.012	16.251	-0.960	-0.960	0.000	0.000	0.000	0.000
124	B	537	LEU	0	0.018	0.017	16.500	-0.991	-0.991	0.000	0.000	0.000	0.000
125	B	538	GLU	-1	-0.816	-0.905	18.821	-22.811	-22.811	0.000	0.000	0.000	0.000
126	B	539	SER	0	-0.106	-0.062	20.117	-0.294	-0.294	0.000	0.000	0.000	0.000
127	B	540	LYS	1	0.925	0.962	14.524	35.508	35.508	0.000	0.000	0.000	0.000
128	B	541	ARG	1	0.893	0.951	15.950	25.082	25.082	0.000	0.000	0.000	0.000
129	B	542	PHE	0	0.021	0.017	13.335	-0.384	-0.384	0.000	0.000	0.000	0.000
130	B	543	VAL	0	-0.050	-0.026	16.796	1.328	1.328	0.000	0.000	0.000	0.000
131	B	544	HIS	0	0.015	-0.008	18.101	-0.093	-0.093	0.000	0.000	0.000	0.000
132	B	545	ARG	1	0.897	0.926	17.821	28.456	28.456	0.000	0.000	0.000	0.000
133	B	546	ASP	-1	-0.814	-0.890	21.711	-23.223	-23.223	0.000	0.000	0.000	0.000
134	B	547	ILE	0	0.021	0.017	23.211	-0.421	-0.421	0.000	0.000	0.000	0.000
135	B	548	ALA	0	0.023	0.009	25.058	1.017	1.017	0.000	0.000	0.000	0.000
136	B	549	ALA	0	0.062	0.014	26.495	-0.786	-0.786	0.000	0.000	0.000	0.000
137	B	550	ARG	1	0.802	0.884	25.705	22.690	22.690	0.000	0.000	0.000	0.000
138	B	551	ASN	0	-0.083	-0.049	22.382	-0.356	-0.356	0.000	0.000	0.000	0.000
139	B	552	VAL	0	-0.015	-0.002	22.855	-1.098	-1.098	0.000	0.000	0.000	0.000
140	B	553	LEU	0	0.002	0.005	20.857	0.664	0.664	0.000	0.000	0.000	0.000
141	B	554	VAL	0	0.020	0.015	24.820	-0.038	-0.038	0.000	0.000	0.000	0.000
142	B	555	SER	0	0.012	-0.013	23.817	-0.619	-0.619	0.000	0.000	0.000	0.000
143	B	556	SER	0	-0.028	-0.015	26.162	0.526	0.526	0.000	0.000	0.000	0.000
144	B	557	ASN	0	0.076	0.022	29.895	-0.200	-0.200	0.000	0.000	0.000	0.000
145	B	558	ASP	-1	-0.841	-0.889	32.243	-17.841	-17.841	0.000	0.000	0.000	0.000
146	B	559	CYS	-1	-0.944	-0.938	26.474	-24.407	-24.407	0.000	0.000	0.000	0.000
147	B	560	VAL	0	0.026	0.025	27.005	-0.205	-0.205	0.000	0.000	0.000	0.000
148	B	561	LYS	1	0.832	0.888	21.138	28.139	28.139	0.000	0.000	0.000	0.000
149	B	562	LEU	0	-0.012	-0.007	20.469	0.235	0.235	0.000	0.000	0.000	0.000
150	B	563	GLY	0	0.041	0.013	18.613	-1.623	-1.623	0.000	0.000	0.000	0.000
151	B	564	ASP	-1	-0.812	-0.920	18.512	-30.001	-30.001	0.000	0.000	0.000	0.000
152	B	565	PHE	0	0.013	-0.002	13.455	0.307	0.307	0.000	0.000	0.000	0.000
153	B	566	GLY	0	-0.022	-0.003	13.679	-2.369	-2.369	0.000	0.000	0.000	0.000
154	B	567	LEU	0	-0.033	-0.015	15.146	0.998	0.998	0.000	0.000	0.000	0.000
155	B	568	SER	0	-0.020	-0.014	18.291	0.619	0.619	0.000	0.000	0.000	0.000
156	B	569	ARG	0	0.021	0.030	15.086	2.531	2.531	0.000	0.000	0.000	0.000
157	B	570	TYR	0	0.029	0.014	18.932	-0.010	-0.010	0.000	0.000	0.000	0.000
158	B	571	MET	0	-0.069	-0.018	23.772	1.219	1.219	0.000	0.000	0.000	0.000
159	B	572	GLU	-1	-0.788	-0.878	24.548	-24.521	-24.521	0.000	0.000	0.000	0.000
160	B	573	ASP	-1	-0.801	-0.906	24.495	-23.727	-23.727	0.000	0.000	0.000	0.000
161	B	574	SER	0	-0.092	-0.064	26.770	1.134	1.134	0.000	0.000	0.000	0.000
162	B	575	THR	0	-0.087	-0.047	29.187	0.976	0.976	0.000	0.000	0.000	0.000
163	B	576	TYR	0	-0.016	-0.005	29.993	0.787	0.787	0.000	0.000	0.000	0.000
164	B	577	TYR	0	0.062	0.029	30.714	0.350	0.350	0.000	0.000	0.000	0.000
165	B	578	LYS	1	0.872	0.941	23.015	26.050	26.050	0.000	0.000	0.000	0.000
166	B	579	ALA	0	0.024	0.014	25.108	0.846	0.846	0.000	0.000	0.000	0.000
167	B	580	SER	0	0.019	-0.008	27.067	0.580	0.580	0.000	0.000	0.000	0.000
168	B	581	LYS	1	0.962	0.986	28.388	20.478	20.478	0.000	0.000	0.000	0.000
169	B	582	GLY	0	0.033	0.015	29.785	-0.062	-0.062	0.000	0.000	0.000	0.000
170	B	583	LYS	1	0.783	0.887	29.620	20.504	20.504	0.000	0.000	0.000	0.000
171	B	584	LEU	0	0.018	0.030	25.291	-0.362	-0.362	0.000	0.000	0.000	0.000
172	B	585	PRO	0	0.069	0.039	25.894	0.839	0.839	0.000	0.000	0.000	0.000
173	B	586	ILE	0	0.014	-0.024	29.157	0.064	0.064	0.000	0.000	0.000	0.000
174	B	587	LYS	1	0.764	0.893	31.922	17.093	17.093	0.000	0.000	0.000	0.000
175	B	588	TRP	0	0.014	-0.023	29.148	0.290	0.290	0.000	0.000	0.000	0.000
176	B	589	MET	0	-0.052	-0.020	26.377	0.082	0.082	0.000	0.000	0.000	0.000
177	B	590	ALA	0	0.053	0.045	29.338	0.569	0.569	0.000	0.000	0.000	0.000
178	B	591	PRO	0	0.055	0.024	31.167	-0.243	-0.243	0.000	0.000	0.000	0.000
179	B	592	GLU	-1	-0.792	-0.881	29.221	-19.212	-19.212	0.000	0.000	0.000	0.000
180	B	593	SER	0	-0.039	-0.037	27.230	-0.324	-0.324	0.000	0.000	0.000	0.000
181	B	594	ILE	0	-0.023	-0.004	28.777	-0.359	-0.359	0.000	0.000	0.000	0.000
182	B	595	ASN	0	-0.051	-0.024	31.620	-0.123	-0.123	0.000	0.000	0.000	0.000
183	B	596	PHE	0	-0.033	-0.029	30.588	0.010	0.010	0.000	0.000	0.000	0.000
184	B	597	ARG	1	0.904	0.965	25.990	19.105	19.105	0.000	0.000	0.000	0.000
185	B	598	ARG	1	0.944	0.983	25.405	18.099	18.099	0.000	0.000	0.000	0.000
186	B	599	PHE	0	0.047	0.028	22.349	0.229	0.229	0.000	0.000	0.000	0.000
187	B	600	THR	0	-0.003	-0.010	23.206	-0.328	-0.328	0.000	0.000	0.000	0.000
188	B	601	SER	0	0.116	0.044	23.428	0.001	0.001	0.000	0.000	0.000	0.000
189	B	602	ALA	0	0.039	0.029	24.455	0.259	0.259	0.000	0.000	0.000	0.000
190	B	603	SER	0	0.039	0.027	25.182	0.507	0.507	0.000	0.000	0.000	0.000
191	B	604	ASP	-1	-0.809	-0.906	21.979	-25.657	-25.657	0.000	0.000	0.000	0.000
192	B	605	VAL	0	0.012	0.012	25.594	0.188	0.188	0.000	0.000	0.000	0.000
193	B	606	TRP	0	0.009	0.017	28.709	0.599	0.599	0.000	0.000	0.000	0.000
194	B	607	MET	0	-0.100	-0.014	23.819	0.349	0.349	0.000	0.000	0.000	0.000
195	B	608	PHE	0	0.026	0.004	27.451	0.134	0.134	0.000	0.000	0.000	0.000
196	B	609	GLY	0	0.066	0.026	29.153	0.348	0.348	0.000	0.000	0.000	0.000
197	B	610	VAL	0	-0.055	-0.014	31.559	0.503	0.503	0.000	0.000	0.000	0.000
198	B	611	CYS	0	-0.050	-0.011	27.679	0.270	0.270	0.000	0.000	0.000	0.000
199	B	612	MET	0	0.027	0.013	31.033	0.269	0.269	0.000	0.000	0.000	0.000
200	B	613	TRP	0	0.029	0.002	33.657	0.273	0.273	0.000	0.000	0.000	0.000
201	B	614	GLU	-1	-0.825	-0.922	31.068	-19.622	-19.622	0.000	0.000	0.000	0.000
202	B	615	ILE	0	-0.038	-0.019	30.499	0.190	0.190	0.000	0.000	0.000	0.000
203	B	616	LEU	0	0.044	0.011	34.850	0.314	0.314	0.000	0.000	0.000	0.000
204	B	617	MET	0	-0.033	0.001	38.022	0.636	0.636	0.000	0.000	0.000	0.000
205	B	618	HIS	0	0.023	0.009	37.856	-0.186	-0.186	0.000	0.000	0.000	0.000
206	B	619	GLY	0	0.030	0.007	34.832	-0.044	-0.044	0.000	0.000	0.000	0.000
207	B	620	VAL	0	-0.079	-0.027	35.797	-0.195	-0.195	0.000	0.000	0.000	0.000
208	B	621	LYS	1	0.929	0.970	32.118	19.074	19.074	0.000	0.000	0.000	0.000
209	B	622	PRO	0	0.039	0.029	33.418	0.597	0.597	0.000	0.000	0.000	0.000
210	B	623	PHE	0	0.023	-0.006	36.026	0.011	0.011	0.000	0.000	0.000	0.000
211	B	624	GLN	0	0.062	0.029	39.112	0.078	0.078	0.000	0.000	0.000	0.000
212	B	625	GLY	0	0.016	0.014	40.706	0.298	0.298	0.000	0.000	0.000	0.000
213	B	626	VAL	0	-0.041	-0.001	40.083	0.324	0.324	0.000	0.000	0.000	0.000
214	B	627	LYS	1	0.955	0.977	39.267	14.330	14.330	0.000	0.000	0.000	0.000
215	B	628	ASN	0	0.040	-0.003	33.011	0.365	0.365	0.000	0.000	0.000	0.000
216	B	629	ASN	0	-0.007	-0.017	36.476	-0.431	-0.431	0.000	0.000	0.000	0.000
217	B	630	ASP	-1	-0.832	-0.914	38.426	-14.508	-14.508	0.000	0.000	0.000	0.000
218	B	631	VAL	0	-0.057	-0.020	35.839	0.251	0.251	0.000	0.000	0.000	0.000
219	B	632	ILE	0	0.011	0.012	35.716	0.061	0.061	0.000	0.000	0.000	0.000
220	B	633	GLY	0	0.065	0.039	38.250	0.218	0.218	0.000	0.000	0.000	0.000
221	B	634	ARG	1	0.911	0.967	41.129	14.408	14.408	0.000	0.000	0.000	0.000
222	B	635	ILE	0	0.016	0.008	35.934	0.186	0.186	0.000	0.000	0.000	0.000
223	B	636	GLU	-1	-0.821	-0.898	38.482	-15.560	-15.560	0.000	0.000	0.000	0.000
224	B	637	ASN	0	-0.059	-0.031	41.899	0.506	0.506	0.000	0.000	0.000	0.000
225	B	638	GLY	0	-0.004	0.013	43.344	0.258	0.258	0.000	0.000	0.000	0.000
226	B	639	GLU	-1	-0.945	-0.967	43.013	-13.442	-13.442	0.000	0.000	0.000	0.000
227	B	640	ARG	1	0.746	0.858	38.995	14.805	14.805	0.000	0.000	0.000	0.000
228	B	641	LEU	0	-0.014	0.012	36.296	0.262	0.262	0.000	0.000	0.000	0.000
229	B	642	PRO	0	0.038	0.039	40.675	-0.011	-0.011	0.000	0.000	0.000	0.000
230	B	643	MET	0	0.026	0.012	42.516	-0.371	-0.371	0.000	0.000	0.000	0.000
231	B	644	PRO	0	0.009	0.000	40.270	0.237	0.237	0.000	0.000	0.000	0.000
232	B	645	PRO	0	0.012	0.005	43.317	0.198	0.198	0.000	0.000	0.000	0.000
233	B	646	ASN	0	0.015	-0.008	44.799	-0.031	-0.031	0.000	0.000	0.000	0.000
234	B	647	CYS	0	-0.029	0.010	41.842	-0.347	-0.347	0.000	0.000	0.000	0.000
235	B	648	PRO	0	0.093	0.059	41.974	0.304	0.304	0.000	0.000	0.000	0.000
236	B	649	PRO	0	0.053	0.010	43.160	-0.341	-0.341	0.000	0.000	0.000	0.000
237	B	650	THR	0	0.015	0.002	41.706	-0.074	-0.074	0.000	0.000	0.000	0.000
238	B	651	LEU	0	0.058	0.028	36.450	-0.344	-0.344	0.000	0.000	0.000	0.000
239	B	652	TYR	0	0.006	-0.018	38.938	-0.265	-0.265	0.000	0.000	0.000	0.000
240	B	653	SER	0	-0.019	0.007	40.757	-0.197	-0.197	0.000	0.000	0.000	0.000
241	B	654	LEU	0	0.002	0.006	34.962	-0.193	-0.193	0.000	0.000	0.000	0.000
242	B	655	MET	0	0.007	0.006	36.018	-0.418	-0.418	0.000	0.000	0.000	0.000
243	B	656	THR	0	-0.009	-0.018	36.833	-0.152	-0.152	0.000	0.000	0.000	0.000
244	B	657	LYS	1	0.844	0.927	36.759	15.493	15.493	0.000	0.000	0.000	0.000
245	B	658	CYS	0	-0.063	-0.025	32.824	-0.432	-0.432	0.000	0.000	0.000	0.000
246	B	659	TRP	0	0.001	-0.013	33.740	-0.139	-0.139	0.000	0.000	0.000	0.000
247	B	660	ALA	0	0.079	0.047	36.249	0.489	0.489	0.000	0.000	0.000	0.000
248	B	661	TYR	0	-0.056	-0.061	35.742	-0.504	-0.504	0.000	0.000	0.000	0.000
249	B	662	ASP	-1	-0.777	-0.861	35.575	-16.544	-16.544	0.000	0.000	0.000	0.000
250	B	663	PRO	0	-0.007	-0.012	30.939	-0.049	-0.049	0.000	0.000	0.000	0.000
251	B	664	SER	0	-0.090	-0.072	32.203	-0.323	-0.323	0.000	0.000	0.000	0.000
252	B	665	ARG	1	0.885	0.934	33.815	14.983	14.983	0.000	0.000	0.000	0.000
253	B	666	ARG	1	0.683	0.824	30.537	18.659	18.659	0.000	0.000	0.000	0.000
254	B	667	PRO	0	0.026	0.038	32.625	-0.270	-0.270	0.000	0.000	0.000	0.000
255	B	668	ARG	1	0.898	0.911	25.621	20.871	20.871	0.000	0.000	0.000	0.000
256	B	669	PHE	0	0.051	0.019	25.165	0.417	0.417	0.000	0.000	0.000	0.000
257	B	670	THR	0	-0.029	-0.013	27.295	0.073	0.073	0.000	0.000	0.000	0.000
258	B	671	GLU	-1	-0.871	-0.930	29.306	-16.621	-16.621	0.000	0.000	0.000	0.000
259	B	672	LEU	0	-0.012	-0.001	29.564	0.452	0.452	0.000	0.000	0.000	0.000
260	B	673	LYS	1	0.986	1.000	26.726	22.106	22.106	0.000	0.000	0.000	0.000
261	B	674	ALA	0	-0.004	0.003	31.277	0.243	0.243	0.000	0.000	0.000	0.000
262	B	675	GLN	0	-0.021	-0.023	34.403	0.839	0.839	0.000	0.000	0.000	0.000
263	B	676	LEU	0	-0.012	-0.017	31.952	0.278	0.278	0.000	0.000	0.000	0.000
264	B	677	SER	0	-0.016	-0.002	33.987	0.259	0.259	0.000	0.000	0.000	0.000
265	B	678	THR	0	-0.012	-0.013	35.654	0.311	0.311	0.000	0.000	0.000	0.000
266	B	679	ILE	0	0.008	-0.009	38.191	0.248	0.248	0.000	0.000	0.000	0.000
267	B	680	LEU	0	-0.033	-0.018	34.847	0.139	0.139	0.000	0.000	0.000	0.000
268	B	681	GLU	-1	-0.832	-0.913	38.182	-16.128	-16.128	0.000	0.000	0.000	0.000
269	B	682	GLU	-1	-0.948	-0.976	40.997	-13.889	-13.889	0.000	0.000	0.000	0.000
270	B	683	GLU	-1	-0.933	-0.969	42.105	-13.961	-13.961	0.000	0.000	0.000	0.000
271	B	684	LYS	1	0.830	0.897	38.394	16.370	16.370	0.000	0.000	0.000	0.000
272	B	685	ALA	0	0.012	0.007	43.428	0.212	0.212	0.000	0.000	0.000	0.000
273	B	686	GLN	0	-0.041	-0.023	46.324	0.484	0.484	0.000	0.000	0.000	0.000
274	B	687	GLN	0	-0.123	-0.074	43.195	0.250	0.250	0.000	0.000	0.000	0.000
275	B	688	GLU	-1	-1.014	-1.007	43.425	-14.793	-14.793	0.000	0.000	0.000	0.000
276	B	689	GLU	-2	-1.950	-1.952	48.235	-24.306	-24.306	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:413:ARG)