FMO DATABASE

FMODB ID: QKGRY

Calculation Name: 1SM2-A-Xray547

Preferred Name: Tyrosine-protein kinase ITK/TSK

Target Type: SINGLE PROTEIN

Ligand Name: staurosporine

Ligand 3-letter code: STU

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1SM2

Chain ID: A

ChEMBL ID: CHEMBL2959

UniProt ID: Q08881

Base Structure: X-ray

Registration Date: 2025-10-03

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	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3218550.930332
FMO2-HF: Nuclear repulsion	3118549.06155
FMO2-HF: Total energy	-100001.868782
FMO2-MP2: Total energy	-100286.051098

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:357:VAL)

Summations of interaction energy for fragment #1(A:357:VAL)

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.
-285.269	-279.391	3.588	-3.364	-6.106	-0.031

Interaction energy analysis for fragmet #1(A:357:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.823 / q_NPA : 0.900

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	359	ASP	-1	-0.817	-0.926	3.829	-36.153	-34.301	-0.015	-0.645	-1.193	0.000
55	A	411	MET	0	-0.061	-0.032	3.115	-14.308	-12.659	0.845	-1.019	-1.476	-0.014
65	A	421	LEU	0	-0.004	-0.005	4.795	1.357	1.412	-0.001	-0.004	-0.050	0.000
66	A	422	TYR	0	-0.038	-0.013	4.536	-2.627	-2.385	-0.001	-0.023	-0.218	0.000
67	A	423	GLY	0	-0.002	-0.015	2.179	-15.828	-13.705	2.738	-2.212	-2.650	-0.016
68	A	424	VAL	0	0.010	0.012	3.194	8.721	8.678	0.022	0.539	-0.519	-0.001
4	A	360	PRO	0	0.022	0.025	5.455	3.055	3.055	0.000	0.000	0.000	0.000
5	A	361	SER	0	0.017	-0.017	9.106	1.960	1.960	0.000	0.000	0.000	0.000
6	A	362	GLU	-1	-0.962	-0.961	7.356	-28.363	-28.363	0.000	0.000	0.000	0.000
7	A	363	LEU	0	-0.002	-0.004	8.068	0.636	0.636	0.000	0.000	0.000	0.000
8	A	364	THR	0	-0.013	0.000	11.714	1.140	1.140	0.000	0.000	0.000	0.000
9	A	365	PHE	0	0.022	0.006	13.592	-0.168	-0.168	0.000	0.000	0.000	0.000
10	A	366	VAL	0	-0.076	-0.034	16.860	0.818	0.818	0.000	0.000	0.000	0.000
11	A	367	GLN	0	-0.018	-0.020	19.674	0.885	0.885	0.000	0.000	0.000	0.000
12	A	368	GLU	-1	-0.888	-0.936	20.023	-13.832	-13.832	0.000	0.000	0.000	0.000
13	A	369	ILE	0	-0.058	-0.041	17.209	0.532	0.532	0.000	0.000	0.000	0.000
14	A	370	GLY	0	0.024	0.016	21.102	0.196	0.196	0.000	0.000	0.000	0.000
15	A	371	SER	0	-0.028	-0.003	20.698	-0.410	-0.410	0.000	0.000	0.000	0.000
16	A	372	GLY	0	0.030	0.014	22.054	0.343	0.343	0.000	0.000	0.000	0.000
17	A	373	GLN	0	-0.075	-0.057	21.680	-0.919	-0.919	0.000	0.000	0.000	0.000
18	A	374	PHE	0	0.073	0.024	17.918	0.467	0.467	0.000	0.000	0.000	0.000
19	A	375	GLY	0	0.028	0.028	17.696	-1.086	-1.086	0.000	0.000	0.000	0.000
20	A	376	LEU	0	-0.130	-0.046	18.360	1.006	1.006	0.000	0.000	0.000	0.000
21	A	377	VAL	0	0.030	0.009	15.389	-1.196	-1.196	0.000	0.000	0.000	0.000
22	A	378	HIS	0	0.017	0.002	16.065	1.179	1.179	0.000	0.000	0.000	0.000
23	A	379	LEU	0	-0.018	0.014	15.730	-0.998	-0.998	0.000	0.000	0.000	0.000
24	A	380	GLY	0	0.037	-0.002	14.247	0.566	0.566	0.000	0.000	0.000	0.000
25	A	381	TYR	0	-0.044	-0.031	13.384	0.500	0.500	0.000	0.000	0.000	0.000
26	A	382	TRP	0	0.041	0.030	5.297	0.228	0.228	0.000	0.000	0.000	0.000
27	A	383	LEU	0	0.006	0.005	8.194	1.771	1.771	0.000	0.000	0.000	0.000
28	A	384	ASN	0	-0.101	-0.053	11.579	1.466	1.466	0.000	0.000	0.000	0.000
29	A	385	LYS	1	0.871	0.948	11.587	19.121	19.121	0.000	0.000	0.000	0.000
30	A	386	ASP	-1	-0.843	-0.934	9.724	-22.225	-22.225	0.000	0.000	0.000	0.000
31	A	387	LYS	1	0.784	0.889	12.385	14.194	14.194	0.000	0.000	0.000	0.000
32	A	388	VAL	0	0.018	-0.001	9.265	-0.395	-0.395	0.000	0.000	0.000	0.000
33	A	389	ALA	0	-0.020	-0.012	12.319	1.689	1.689	0.000	0.000	0.000	0.000
34	A	390	ILE	0	-0.002	-0.004	11.002	-1.548	-1.548	0.000	0.000	0.000	0.000
35	A	391	LYS	1	0.918	0.966	11.815	19.784	19.784	0.000	0.000	0.000	0.000
36	A	392	THR	0	-0.019	-0.024	12.689	-1.082	-1.082	0.000	0.000	0.000	0.000
37	A	393	ILE	0	0.049	0.041	13.459	0.812	0.812	0.000	0.000	0.000	0.000
38	A	394	ARG	1	0.877	0.915	16.646	14.682	14.682	0.000	0.000	0.000	0.000
39	A	395	GLU	-1	-0.911	-0.955	20.221	-13.360	-13.360	0.000	0.000	0.000	0.000
40	A	396	GLY	0	0.016	0.025	20.506	-0.632	-0.632	0.000	0.000	0.000	0.000
41	A	397	ALA	0	-0.121	-0.062	20.345	0.464	0.464	0.000	0.000	0.000	0.000
42	A	398	MET	0	0.013	0.019	14.990	0.051	0.051	0.000	0.000	0.000	0.000
43	A	399	SER	0	-0.057	-0.030	18.504	-0.158	-0.158	0.000	0.000	0.000	0.000
44	A	400	GLU	-1	-0.914	-0.977	13.979	-21.823	-21.823	0.000	0.000	0.000	0.000
45	A	401	GLU	-1	-0.941	-0.947	13.422	-17.994	-17.994	0.000	0.000	0.000	0.000
46	A	402	ASP	-1	-0.860	-0.930	14.123	-17.683	-17.683	0.000	0.000	0.000	0.000
47	A	403	PHE	0	0.055	0.009	9.611	-1.425	-1.425	0.000	0.000	0.000	0.000
48	A	404	ILE	0	-0.044	-0.015	8.813	-2.613	-2.613	0.000	0.000	0.000	0.000
49	A	405	GLU	-1	-0.945	-0.967	9.571	-21.746	-21.746	0.000	0.000	0.000	0.000
50	A	406	GLU	-1	-0.880	-0.962	11.454	-21.384	-21.384	0.000	0.000	0.000	0.000
51	A	407	ALA	0	-0.026	-0.012	6.874	-1.459	-1.459	0.000	0.000	0.000	0.000
52	A	408	GLU	-1	-0.995	-1.000	6.880	-38.318	-38.318	0.000	0.000	0.000	0.000
53	A	409	VAL	0	-0.033	-0.018	7.948	-0.222	-0.222	0.000	0.000	0.000	0.000
54	A	410	MET	0	-0.020	-0.012	9.145	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	412	LYS	1	0.862	0.947	6.330	27.718	27.718	0.000	0.000	0.000	0.000
57	A	413	LEU	0	-0.043	-0.007	9.333	2.826	2.826	0.000	0.000	0.000	0.000
58	A	414	SER	0	-0.007	-0.012	9.607	-1.224	-1.224	0.000	0.000	0.000	0.000
59	A	415	HIS	0	0.032	0.014	11.525	0.918	0.918	0.000	0.000	0.000	0.000
60	A	416	PRO	0	0.001	-0.010	14.371	-0.424	-0.424	0.000	0.000	0.000	0.000
61	A	417	LYS	1	0.806	0.890	15.968	13.529	13.529	0.000	0.000	0.000	0.000
62	A	418	LEU	0	-0.049	-0.010	13.756	0.751	0.751	0.000	0.000	0.000	0.000
63	A	419	VAL	0	-0.035	-0.016	12.032	-0.383	-0.383	0.000	0.000	0.000	0.000
64	A	420	GLN	0	-0.038	-0.022	8.356	-1.772	-1.772	0.000	0.000	0.000	0.000
69	A	425	CYS	0	-0.014	-0.004	5.773	-2.812	-2.812	0.000	0.000	0.000	0.000
70	A	426	LEU	0	0.046	0.010	6.800	2.213	2.213	0.000	0.000	0.000	0.000
71	A	427	GLU	-1	-0.969	-0.973	8.673	-29.611	-29.611	0.000	0.000	0.000	0.000
72	A	428	GLN	0	-0.043	-0.023	11.423	3.295	3.295	0.000	0.000	0.000	0.000
73	A	429	ALA	0	-0.005	0.002	14.032	-0.434	-0.434	0.000	0.000	0.000	0.000
74	A	430	PRO	0	-0.055	-0.033	16.147	-0.227	-0.227	0.000	0.000	0.000	0.000
75	A	431	ILE	0	0.065	0.047	11.609	-0.636	-0.636	0.000	0.000	0.000	0.000
76	A	432	CYS	0	-0.054	-0.021	10.392	0.884	0.884	0.000	0.000	0.000	0.000
77	A	433	LEU	0	0.060	0.046	7.267	-3.810	-3.810	0.000	0.000	0.000	0.000
78	A	434	VAL	0	-0.005	-0.008	6.413	3.959	3.959	0.000	0.000	0.000	0.000
79	A	435	PHE	0	0.037	0.011	7.162	-3.080	-3.080	0.000	0.000	0.000	0.000
80	A	436	GLU	-1	-0.751	-0.869	9.649	-20.284	-20.284	0.000	0.000	0.000	0.000
81	A	437	PHE	0	-0.054	-0.023	11.439	1.053	1.053	0.000	0.000	0.000	0.000
82	A	438	MET	0	-0.024	0.004	15.092	0.215	0.215	0.000	0.000	0.000	0.000
83	A	439	GLU	-1	-0.836	-0.915	17.575	-13.542	-13.542	0.000	0.000	0.000	0.000
84	A	440	HIS	0	-0.039	-0.014	20.587	0.755	0.755	0.000	0.000	0.000	0.000
85	A	441	GLY	0	0.029	0.030	21.659	0.479	0.479	0.000	0.000	0.000	0.000
86	A	442	CYS	0	0.012	0.005	21.638	-0.186	-0.186	0.000	0.000	0.000	0.000
87	A	443	LEU	0	0.036	0.008	23.064	0.638	0.638	0.000	0.000	0.000	0.000
88	A	444	SER	0	-0.006	-0.031	25.497	0.390	0.390	0.000	0.000	0.000	0.000
89	A	445	ASP	-1	-0.999	-0.988	26.544	-10.338	-10.338	0.000	0.000	0.000	0.000
90	A	446	TYR	0	0.022	-0.017	26.386	0.496	0.496	0.000	0.000	0.000	0.000
91	A	447	LEU	0	-0.008	-0.006	28.427	0.333	0.333	0.000	0.000	0.000	0.000
92	A	448	ARG	1	0.884	0.958	31.193	9.416	9.416	0.000	0.000	0.000	0.000
93	A	449	THR	0	-0.016	0.005	30.889	0.472	0.472	0.000	0.000	0.000	0.000
94	A	450	GLN	0	0.014	-0.007	30.177	0.029	0.029	0.000	0.000	0.000	0.000
95	A	451	ARG	1	0.803	0.898	34.185	8.581	8.581	0.000	0.000	0.000	0.000
96	A	452	GLY	0	-0.080	-0.045	36.665	0.170	0.170	0.000	0.000	0.000	0.000
97	A	453	LEU	0	-0.048	-0.022	35.452	0.187	0.187	0.000	0.000	0.000	0.000
98	A	454	PHE	0	-0.031	0.001	30.697	-0.090	-0.090	0.000	0.000	0.000	0.000
99	A	455	ALA	0	0.044	0.028	35.498	0.244	0.244	0.000	0.000	0.000	0.000
100	A	456	ALA	0	0.004	-0.016	35.140	-0.240	-0.240	0.000	0.000	0.000	0.000
101	A	457	GLU	-1	-0.893	-0.946	34.941	-8.316	-8.316	0.000	0.000	0.000	0.000
102	A	458	THR	0	-0.019	-0.009	30.330	-0.176	-0.176	0.000	0.000	0.000	0.000
103	A	459	LEU	0	-0.018	-0.012	30.425	-0.326	-0.326	0.000	0.000	0.000	0.000
104	A	460	LEU	0	0.018	0.011	30.912	-0.237	-0.237	0.000	0.000	0.000	0.000
105	A	461	GLY	0	0.047	0.031	28.977	-0.208	-0.208	0.000	0.000	0.000	0.000
106	A	462	MET	0	0.003	0.008	26.223	-0.313	-0.313	0.000	0.000	0.000	0.000
107	A	463	CYS	0	-0.078	-0.032	26.073	-0.302	-0.302	0.000	0.000	0.000	0.000
108	A	464	LEU	0	0.017	0.001	27.178	-0.220	-0.220	0.000	0.000	0.000	0.000
109	A	465	ASP	-1	-0.762	-0.861	22.399	-12.875	-12.875	0.000	0.000	0.000	0.000
110	A	466	VAL	0	0.009	-0.006	22.146	-0.532	-0.532	0.000	0.000	0.000	0.000
111	A	467	CYS	0	-0.049	-0.007	23.033	-0.135	-0.135	0.000	0.000	0.000	0.000
112	A	468	GLU	-1	-0.885	-0.933	21.795	-13.065	-13.065	0.000	0.000	0.000	0.000
113	A	469	GLY	0	0.036	0.030	19.005	-0.357	-0.357	0.000	0.000	0.000	0.000
114	A	470	MET	0	-0.008	0.000	19.483	-0.360	-0.360	0.000	0.000	0.000	0.000
115	A	471	ALA	0	-0.058	-0.033	22.060	0.119	0.119	0.000	0.000	0.000	0.000
116	A	472	TYR	0	0.028	0.021	13.777	-0.144	-0.144	0.000	0.000	0.000	0.000
117	A	473	LEU	0	0.033	0.015	15.867	-0.302	-0.302	0.000	0.000	0.000	0.000
118	A	474	GLU	-1	-0.791	-0.884	19.286	-11.173	-11.173	0.000	0.000	0.000	0.000
119	A	475	GLU	-1	-1.011	-1.000	20.764	-13.837	-13.837	0.000	0.000	0.000	0.000
120	A	476	ALA	0	-0.014	-0.004	16.834	0.045	0.045	0.000	0.000	0.000	0.000
121	A	477	CYS	0	-0.096	-0.044	18.880	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	478	VAL	0	-0.002	0.007	16.161	0.066	0.066	0.000	0.000	0.000	0.000
123	A	479	ILE	0	-0.068	-0.039	19.511	0.683	0.683	0.000	0.000	0.000	0.000
124	A	480	HIS	0	0.047	0.010	19.309	0.075	0.075	0.000	0.000	0.000	0.000
125	A	481	ARG	1	0.913	0.946	21.780	13.997	13.997	0.000	0.000	0.000	0.000
126	A	482	ASP	-1	-0.834	-0.899	23.152	-11.625	-11.625	0.000	0.000	0.000	0.000
127	A	483	LEU	0	0.048	0.049	22.656	-0.146	-0.146	0.000	0.000	0.000	0.000
128	A	484	ALA	0	0.010	0.004	24.243	0.646	0.646	0.000	0.000	0.000	0.000
129	A	485	ALA	0	0.032	-0.003	24.371	-0.497	-0.497	0.000	0.000	0.000	0.000
130	A	486	ARG	1	0.772	0.868	24.710	11.524	11.524	0.000	0.000	0.000	0.000
131	A	487	ASN	0	-0.018	-0.005	20.638	-0.308	-0.308	0.000	0.000	0.000	0.000
132	A	488	CYS	0	-0.026	0.005	20.014	-0.535	-0.535	0.000	0.000	0.000	0.000
133	A	489	LEU	0	0.021	0.011	16.155	0.505	0.505	0.000	0.000	0.000	0.000
134	A	490	VAL	0	0.017	0.007	20.095	0.006	0.006	0.000	0.000	0.000	0.000
135	A	491	GLY	0	0.024	0.003	19.117	-0.323	-0.323	0.000	0.000	0.000	0.000
136	A	492	GLU	-1	-0.959	-0.982	17.020	-15.087	-15.087	0.000	0.000	0.000	0.000
137	A	493	ASN	0	-0.013	-0.021	21.101	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	494	GLN	0	0.038	0.015	24.903	0.079	0.079	0.000	0.000	0.000	0.000
139	A	495	VAL	0	-0.016	0.023	19.809	0.052	0.052	0.000	0.000	0.000	0.000
140	A	496	ILE	0	-0.052	-0.027	21.218	-0.332	-0.332	0.000	0.000	0.000	0.000
141	A	497	LYS	1	0.872	0.927	14.031	18.631	18.631	0.000	0.000	0.000	0.000
142	A	498	VAL	0	-0.036	-0.021	18.083	0.383	0.383	0.000	0.000	0.000	0.000
143	A	499	SER	0	0.028	0.001	15.421	-0.972	-0.972	0.000	0.000	0.000	0.000
144	A	500	ASP	-1	-0.888	-0.955	15.638	-16.192	-16.192	0.000	0.000	0.000	0.000
145	A	501	PHE	0	-0.062	-0.020	12.462	1.152	1.152	0.000	0.000	0.000	0.000
146	A	502	GLY	-1	-0.850	-0.924	14.142	-20.075	-20.075	0.000	0.000	0.000	0.000
147	A	521	PRO	1	0.900	0.924	27.648	10.717	10.717	0.000	0.000	0.000	0.000
148	A	522	VAL	0	0.072	0.040	30.867	-0.100	-0.100	0.000	0.000	0.000	0.000
149	A	523	LYS	1	0.848	0.947	33.852	8.459	8.459	0.000	0.000	0.000	0.000
150	A	524	TRP	0	-0.012	-0.025	29.399	0.263	0.263	0.000	0.000	0.000	0.000
151	A	525	ALA	0	-0.032	0.004	31.330	-0.166	-0.166	0.000	0.000	0.000	0.000
152	A	526	SER	0	0.032	-0.006	32.408	0.141	0.141	0.000	0.000	0.000	0.000
153	A	527	PRO	0	0.066	0.026	34.389	-0.068	-0.068	0.000	0.000	0.000	0.000
154	A	528	GLU	-1	-0.778	-0.848	32.831	-9.417	-9.417	0.000	0.000	0.000	0.000
155	A	529	VAL	0	-0.041	-0.007	30.469	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	530	PHE	0	-0.015	-0.017	33.362	0.006	0.006	0.000	0.000	0.000	0.000
157	A	531	SER	0	-0.035	-0.008	36.373	0.164	0.164	0.000	0.000	0.000	0.000
158	A	532	PHE	0	-0.053	-0.041	35.641	0.052	0.052	0.000	0.000	0.000	0.000
159	A	533	SER	0	0.014	0.019	30.372	-0.222	-0.222	0.000	0.000	0.000	0.000
160	A	534	ARG	1	0.892	0.950	30.660	8.556	8.556	0.000	0.000	0.000	0.000
161	A	535	TYR	0	0.037	0.009	26.825	0.077	0.077	0.000	0.000	0.000	0.000
162	A	536	SER	0	0.014	0.009	27.268	0.046	0.046	0.000	0.000	0.000	0.000
163	A	537	SER	0	0.139	0.070	25.386	0.136	0.136	0.000	0.000	0.000	0.000
164	A	538	LYS	1	0.846	0.909	26.759	9.908	9.908	0.000	0.000	0.000	0.000
165	A	539	SER	0	-0.025	-0.021	28.693	0.227	0.227	0.000	0.000	0.000	0.000
166	A	540	ASP	-1	-0.780	-0.879	24.157	-12.762	-12.762	0.000	0.000	0.000	0.000
167	A	541	VAL	0	-0.020	-0.006	27.120	0.156	0.156	0.000	0.000	0.000	0.000
168	A	542	TRP	0	-0.004	-0.003	29.602	0.294	0.294	0.000	0.000	0.000	0.000
169	A	543	SER	0	-0.027	-0.030	27.746	0.277	0.277	0.000	0.000	0.000	0.000
170	A	544	PHE	0	0.016	0.005	26.820	0.095	0.095	0.000	0.000	0.000	0.000
171	A	545	GLY	0	0.041	0.009	29.011	0.167	0.167	0.000	0.000	0.000	0.000
172	A	546	VAL	0	-0.084	-0.030	31.522	0.284	0.284	0.000	0.000	0.000	0.000
173	A	547	LEU	0	0.019	0.026	25.198	0.196	0.196	0.000	0.000	0.000	0.000
174	A	548	MET	0	0.020	0.001	29.786	0.125	0.125	0.000	0.000	0.000	0.000
175	A	549	TRP	0	-0.038	-0.024	32.074	0.233	0.233	0.000	0.000	0.000	0.000
176	A	550	GLU	-1	-0.800	-0.888	29.191	-10.440	-10.440	0.000	0.000	0.000	0.000
177	A	551	VAL	0	0.030	0.019	28.938	0.139	0.139	0.000	0.000	0.000	0.000
178	A	552	PHE	0	0.035	-0.004	31.831	0.242	0.242	0.000	0.000	0.000	0.000
179	A	553	SER	0	-0.144	-0.081	35.252	0.311	0.311	0.000	0.000	0.000	0.000
180	A	554	GLU	-1	-0.763	-0.886	34.323	-7.861	-7.861	0.000	0.000	0.000	0.000
181	A	555	GLY	0	0.129	0.087	32.505	0.072	0.072	0.000	0.000	0.000	0.000
182	A	556	LYS	1	0.811	0.904	33.303	7.902	7.902	0.000	0.000	0.000	0.000
183	A	557	ILE	0	0.044	0.023	34.466	-0.260	-0.260	0.000	0.000	0.000	0.000
184	A	558	PRO	0	0.037	0.024	33.100	0.322	0.322	0.000	0.000	0.000	0.000
185	A	559	TYR	0	0.040	-0.018	36.323	0.118	0.118	0.000	0.000	0.000	0.000
186	A	560	GLU	-1	-0.982	-0.982	38.838	-7.775	-7.775	0.000	0.000	0.000	0.000
187	A	561	ASN	0	-0.029	-0.017	39.822	-0.035	-0.035	0.000	0.000	0.000	0.000
188	A	562	ARG	1	0.835	0.896	41.680	7.305	7.305	0.000	0.000	0.000	0.000
189	A	563	SER	0	0.005	0.007	40.812	-0.301	-0.301	0.000	0.000	0.000	0.000
190	A	564	ASN	0	0.020	-0.013	36.257	-0.168	-0.168	0.000	0.000	0.000	0.000
191	A	565	SER	0	-0.038	-0.018	39.254	-0.065	-0.065	0.000	0.000	0.000	0.000
192	A	566	GLU	-1	-0.831	-0.906	42.188	-6.840	-6.840	0.000	0.000	0.000	0.000
193	A	567	VAL	0	0.037	0.012	38.252	0.046	0.046	0.000	0.000	0.000	0.000
194	A	568	VAL	0	-0.007	0.000	39.176	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	569	GLU	-1	-0.941	-0.945	41.448	-6.570	-6.570	0.000	0.000	0.000	0.000
196	A	570	ASP	-1	-0.781	-0.873	43.592	-6.940	-6.940	0.000	0.000	0.000	0.000
197	A	571	ILE	0	-0.054	-0.018	38.349	0.075	0.075	0.000	0.000	0.000	0.000
198	A	572	SER	0	-0.007	-0.009	42.593	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	573	THR	0	-0.101	-0.050	44.577	0.179	0.179	0.000	0.000	0.000	0.000
200	A	574	GLY	0	0.010	0.010	44.958	0.127	0.127	0.000	0.000	0.000	0.000
201	A	575	PHE	0	-0.029	-0.010	42.571	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	576	ARG	1	0.773	0.865	39.924	7.513	7.513	0.000	0.000	0.000	0.000
203	A	577	LEU	0	-0.001	0.018	36.419	0.168	0.168	0.000	0.000	0.000	0.000
204	A	578	TYR	0	0.024	0.026	40.647	0.016	0.016	0.000	0.000	0.000	0.000
205	A	579	LYS	1	0.973	0.987	41.146	6.823	6.823	0.000	0.000	0.000	0.000
206	A	580	PRO	0	-0.012	0.002	37.552	0.190	0.190	0.000	0.000	0.000	0.000
207	A	581	ARG	1	0.881	0.921	40.681	7.445	7.445	0.000	0.000	0.000	0.000
208	A	582	LEU	0	0.035	0.032	37.618	0.144	0.144	0.000	0.000	0.000	0.000
209	A	583	ALA	0	0.008	0.021	38.113	-0.129	-0.129	0.000	0.000	0.000	0.000
210	A	584	SER	0	0.072	0.030	39.336	0.205	0.205	0.000	0.000	0.000	0.000
211	A	585	THR	0	-0.043	-0.050	41.082	-0.120	-0.120	0.000	0.000	0.000	0.000
212	A	586	HIS	0	0.108	0.056	40.193	-0.109	-0.109	0.000	0.000	0.000	0.000
213	A	587	VAL	0	0.066	0.045	35.562	-0.127	-0.127	0.000	0.000	0.000	0.000
214	A	588	TYR	0	-0.008	-0.048	37.414	-0.045	-0.045	0.000	0.000	0.000	0.000
215	A	589	GLN	0	-0.079	-0.027	39.900	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	590	ILE	0	0.030	0.024	33.972	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	591	MET	0	0.001	0.027	35.205	-0.073	-0.073	0.000	0.000	0.000	0.000
218	A	592	ASN	0	0.021	-0.012	36.709	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	593	HIS	0	-0.035	-0.006	37.255	0.136	0.136	0.000	0.000	0.000	0.000
220	A	594	CYS	0	-0.018	-0.005	33.185	-0.147	-0.147	0.000	0.000	0.000	0.000
221	A	595	TRP	0	-0.007	-0.016	34.561	0.055	0.055	0.000	0.000	0.000	0.000
222	A	596	LYS	1	0.897	0.955	37.314	7.994	7.994	0.000	0.000	0.000	0.000
223	A	597	GLU	-1	-0.823	-0.899	37.939	-7.801	-7.801	0.000	0.000	0.000	0.000
224	A	598	ARG	1	0.894	0.962	38.689	7.158	7.158	0.000	0.000	0.000	0.000
225	A	599	PRO	0	0.014	-0.004	33.606	-0.037	-0.037	0.000	0.000	0.000	0.000
226	A	600	GLU	-1	-0.866	-0.952	34.782	-8.422	-8.422	0.000	0.000	0.000	0.000
227	A	601	ASP	-1	-0.906	-0.954	36.864	-7.629	-7.629	0.000	0.000	0.000	0.000
228	A	602	ARG	1	0.711	0.846	32.970	9.196	9.196	0.000	0.000	0.000	0.000
229	A	603	PRO	0	0.016	0.018	33.141	-0.075	-0.075	0.000	0.000	0.000	0.000
230	A	604	ALA	0	-0.025	-0.011	29.253	-0.106	-0.106	0.000	0.000	0.000	0.000
231	A	605	PHE	0	0.100	0.025	25.630	0.298	0.298	0.000	0.000	0.000	0.000
232	A	606	SER	0	-0.033	-0.019	26.788	0.254	0.254	0.000	0.000	0.000	0.000
233	A	607	ARG	1	0.891	0.952	27.842	9.308	9.308	0.000	0.000	0.000	0.000
234	A	608	LEU	0	-0.004	-0.007	29.448	0.248	0.248	0.000	0.000	0.000	0.000
235	A	609	LEU	0	0.060	0.022	25.253	0.235	0.235	0.000	0.000	0.000	0.000
236	A	610	ARG	1	0.870	0.931	26.664	10.947	10.947	0.000	0.000	0.000	0.000
237	A	611	GLN	0	0.020	0.002	32.108	0.179	0.179	0.000	0.000	0.000	0.000
238	A	612	LEU	0	-0.006	-0.021	29.866	0.249	0.249	0.000	0.000	0.000	0.000
239	A	613	ALA	0	0.014	0.027	30.846	0.075	0.075	0.000	0.000	0.000	0.000
240	A	614	GLU	-1	-0.903	-0.953	32.681	-8.087	-8.087	0.000	0.000	0.000	0.000
241	A	615	ILE	0	-0.071	-0.035	36.076	0.219	0.219	0.000	0.000	0.000	0.000
242	A	616	ALA	0	-0.005	-0.022	33.105	0.119	0.119	0.000	0.000	0.000	0.000
243	A	617	GLU	-1	-0.989	-0.989	33.878	-8.784	-8.784	0.000	0.000	0.000	0.000
244	A	618	SER	0	-0.144	-0.075	36.560	0.238	0.238	0.000	0.000	0.000	0.000
245	A	619	GLY	-1	-0.963	-0.963	39.662	-7.263	-7.263	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:357:VAL)