FMO DATABASE

FMODB ID: 67Y6Z

Calculation Name: 3H3C-A-Xray547

Preferred Name: Protein tyrosine kinase 2 beta

Target Type: SINGLE PROTEIN

Ligand Name: 4-{[4-{[(1r,2r)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-n-methylbenzenesulfonamide

Ligand 3-letter code: P1E

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3H3C

Chain ID: A

ChEMBL ID: CHEMBL5469

UniProt ID: Q14289

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	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3687000.027857
FMO2-HF: Nuclear repulsion	3577885.781733
FMO2-HF: Total energy	-109114.246125
FMO2-MP2: Total energy	-109423.514791

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:416:PRO)

Summations of interaction energy for fragment #1(A:416:PRO)

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.
-81.445	-76.635	2.436	-2.475	-4.772	-0.024

Interaction energy analysis for fragmet #1(A:416:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.899

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	418	TYR	0	0.031	0.016	2.625	-7.633	-2.828	2.437	-2.470	-4.773	-0.024
4	A	419	GLY	0	0.010	0.012	4.955	2.005	2.010	-0.001	-0.005	0.001	0.000
5	A	420	ILE	0	-0.040	-0.016	8.672	-1.146	-1.146	0.000	0.000	0.000	0.000
6	A	421	ALA	0	0.027	0.018	11.224	0.773	0.773	0.000	0.000	0.000	0.000
7	A	422	ARG	1	0.846	0.902	13.066	16.207	16.207	0.000	0.000	0.000	0.000
8	A	423	GLU	-1	-0.954	-0.973	14.334	-18.963	-18.963	0.000	0.000	0.000	0.000
9	A	424	ASP	-1	-0.832	-0.904	11.590	-24.942	-24.942	0.000	0.000	0.000	0.000
10	A	425	VAL	0	-0.047	-0.030	14.749	0.558	0.558	0.000	0.000	0.000	0.000
11	A	426	VAL	0	0.009	0.017	18.133	0.541	0.541	0.000	0.000	0.000	0.000
12	A	427	LEU	0	-0.014	-0.004	21.502	0.139	0.139	0.000	0.000	0.000	0.000
13	A	428	ASN	0	-0.029	-0.027	24.467	0.206	0.206	0.000	0.000	0.000	0.000
14	A	429	ARG	1	0.888	0.947	27.423	10.064	10.064	0.000	0.000	0.000	0.000
15	A	430	ILE	0	-0.007	0.008	29.142	-0.311	-0.311	0.000	0.000	0.000	0.000
16	A	431	LEU	0	-0.044	-0.016	27.950	0.046	0.046	0.000	0.000	0.000	0.000
17	A	432	GLY	0	0.010	0.008	31.352	0.281	0.281	0.000	0.000	0.000	0.000
18	A	433	GLU	-1	-0.908	-0.961	31.807	-9.386	-9.386	0.000	0.000	0.000	0.000
19	A	434	GLY	0	0.014	0.016	30.921	0.133	0.133	0.000	0.000	0.000	0.000
20	A	435	PHE	0	-0.064	-0.036	31.992	0.159	0.159	0.000	0.000	0.000	0.000
21	A	436	PHE	0	0.024	0.001	29.236	0.184	0.184	0.000	0.000	0.000	0.000
22	A	437	GLY	0	0.009	0.005	31.037	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	438	GLU	-1	-0.860	-0.925	30.674	-9.560	-9.560	0.000	0.000	0.000	0.000
24	A	439	VAL	0	0.007	0.023	26.410	-0.513	-0.513	0.000	0.000	0.000	0.000
25	A	440	TYR	0	0.013	-0.002	25.852	0.365	0.365	0.000	0.000	0.000	0.000
26	A	441	GLU	-1	-0.887	-0.942	25.689	-10.823	-10.823	0.000	0.000	0.000	0.000
27	A	442	GLY	0	0.023	-0.004	22.955	0.173	0.173	0.000	0.000	0.000	0.000
28	A	443	VAL	0	-0.066	-0.025	19.119	0.095	0.095	0.000	0.000	0.000	0.000
29	A	444	TYR	0	0.022	0.018	10.340	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	445	THR	0	-0.059	-0.030	13.487	0.676	0.676	0.000	0.000	0.000	0.000
31	A	446	ASN	0	0.036	0.026	11.022	-3.035	-3.035	0.000	0.000	0.000	0.000
32	A	447	HIS	0	0.054	0.026	6.258	-3.156	-3.156	0.000	0.000	0.000	0.000
33	A	448	LYS	1	0.865	0.924	6.775	31.389	31.389	0.000	0.000	0.000	0.000
34	A	449	GLY	0	0.011	0.007	10.563	1.606	1.606	0.000	0.000	0.000	0.000
35	A	450	GLU	-1	-0.929	-0.972	13.184	-18.674	-18.674	0.000	0.000	0.000	0.000
36	A	451	LYS	1	0.933	0.964	15.515	14.968	14.968	0.000	0.000	0.000	0.000
37	A	452	ILE	0	0.018	0.014	15.380	0.653	0.653	0.000	0.000	0.000	0.000
38	A	453	ASN	0	0.006	0.008	18.544	-0.158	-0.158	0.000	0.000	0.000	0.000
39	A	454	VAL	0	-0.007	-0.018	18.081	-0.200	-0.200	0.000	0.000	0.000	0.000
40	A	455	ALA	0	0.012	0.014	21.497	0.509	0.509	0.000	0.000	0.000	0.000
41	A	456	VAL	0	-0.019	-0.013	20.766	-0.441	-0.441	0.000	0.000	0.000	0.000
42	A	457	LYS	1	0.827	0.904	23.068	12.104	12.104	0.000	0.000	0.000	0.000
43	A	458	THR	0	-0.047	-0.039	23.904	-0.479	-0.479	0.000	0.000	0.000	0.000
44	A	459	CYS	0	0.010	0.005	26.305	0.326	0.326	0.000	0.000	0.000	0.000
45	A	460	LYS	1	0.942	0.973	28.398	8.555	8.555	0.000	0.000	0.000	0.000
46	A	461	LYS	1	0.942	0.959	30.064	10.018	10.018	0.000	0.000	0.000	0.000
47	A	462	ASP	-1	-0.917	-0.958	31.935	-8.746	-8.746	0.000	0.000	0.000	0.000
48	A	463	CYS	0	-0.067	-0.009	31.633	0.153	0.153	0.000	0.000	0.000	0.000
49	A	464	THR	0	0.036	0.007	33.944	-0.147	-0.147	0.000	0.000	0.000	0.000
50	A	465	LEU	0	0.043	0.006	31.354	-0.158	-0.158	0.000	0.000	0.000	0.000
51	A	466	ASP	-1	-0.789	-0.875	31.133	-9.235	-9.235	0.000	0.000	0.000	0.000
52	A	467	ASN	0	-0.033	-0.031	31.968	-0.141	-0.141	0.000	0.000	0.000	0.000
53	A	468	LYS	1	0.994	0.992	25.829	11.303	11.303	0.000	0.000	0.000	0.000
54	A	469	GLU	-1	-0.964	-0.969	26.976	-10.610	-10.610	0.000	0.000	0.000	0.000
55	A	470	LYS	1	0.859	0.908	27.019	8.750	8.750	0.000	0.000	0.000	0.000
56	A	471	PHE	0	-0.032	-0.002	23.859	-0.217	-0.217	0.000	0.000	0.000	0.000
57	A	472	MET	0	0.020	0.002	19.509	-0.501	-0.501	0.000	0.000	0.000	0.000
58	A	473	SER	0	-0.038	-0.007	22.933	-0.553	-0.553	0.000	0.000	0.000	0.000
59	A	474	GLU	-1	-0.775	-0.894	24.448	-11.634	-11.634	0.000	0.000	0.000	0.000
60	A	475	ALA	0	0.048	0.020	20.864	-0.305	-0.305	0.000	0.000	0.000	0.000
61	A	476	VAL	0	-0.015	-0.020	19.277	-0.784	-0.784	0.000	0.000	0.000	0.000
62	A	477	ILE	0	-0.004	0.007	20.482	-0.466	-0.466	0.000	0.000	0.000	0.000
63	A	478	MET	0	0.005	0.001	21.989	-0.110	-0.110	0.000	0.000	0.000	0.000
64	A	479	LYS	1	0.905	0.967	12.976	19.716	19.716	0.000	0.000	0.000	0.000
65	A	480	ASN	0	-0.097	-0.061	17.053	-1.279	-1.279	0.000	0.000	0.000	0.000
66	A	481	LEU	0	-0.040	-0.003	19.268	0.256	0.256	0.000	0.000	0.000	0.000
67	A	482	ASP	-1	-0.921	-0.949	18.814	-15.638	-15.638	0.000	0.000	0.000	0.000
68	A	483	HIS	0	0.016	-0.003	20.761	0.447	0.447	0.000	0.000	0.000	0.000
69	A	484	PRO	0	-0.018	-0.007	23.798	0.014	0.014	0.000	0.000	0.000	0.000
70	A	485	HIS	1	0.842	0.901	24.877	10.593	10.593	0.000	0.000	0.000	0.000
71	A	486	ILE	0	0.054	0.041	24.530	0.489	0.489	0.000	0.000	0.000	0.000
72	A	487	VAL	0	-0.038	-0.014	24.419	-0.344	-0.344	0.000	0.000	0.000	0.000
73	A	488	LYS	1	0.970	0.990	15.388	16.954	16.954	0.000	0.000	0.000	0.000
74	A	489	LEU	0	0.017	0.009	16.139	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	490	ILE	0	-0.087	-0.047	14.255	-0.729	-0.729	0.000	0.000	0.000	0.000
76	A	491	GLY	0	0.008	-0.016	13.546	-1.773	-1.773	0.000	0.000	0.000	0.000
77	A	492	ILE	0	-0.031	-0.013	14.523	1.183	1.183	0.000	0.000	0.000	0.000
78	A	493	ILE	0	-0.020	0.012	14.888	-1.152	-1.152	0.000	0.000	0.000	0.000
79	A	494	GLU	-1	-0.924	-0.981	16.605	-16.396	-16.396	0.000	0.000	0.000	0.000
80	A	495	GLU	-1	-0.910	-0.948	16.836	-17.163	-17.163	0.000	0.000	0.000	0.000
81	A	496	GLU	-1	-0.914	-0.965	20.491	-12.452	-12.452	0.000	0.000	0.000	0.000
82	A	497	PRO	0	-0.095	-0.029	23.363	0.410	0.410	0.000	0.000	0.000	0.000
83	A	498	THR	0	-0.026	-0.013	21.229	-0.227	-0.227	0.000	0.000	0.000	0.000
84	A	499	TRP	0	0.001	-0.012	19.563	0.435	0.435	0.000	0.000	0.000	0.000
85	A	500	ILE	0	0.018	0.010	19.320	-0.931	-0.931	0.000	0.000	0.000	0.000
86	A	501	ILE	0	-0.012	0.001	15.665	0.552	0.552	0.000	0.000	0.000	0.000
87	A	502	MET	0	0.048	0.034	18.338	-0.867	-0.867	0.000	0.000	0.000	0.000
88	A	503	GLU	-1	-0.825	-0.903	20.171	-14.234	-14.234	0.000	0.000	0.000	0.000
89	A	504	LEU	0	-0.053	-0.012	21.343	0.505	0.505	0.000	0.000	0.000	0.000
90	A	505	TYR	0	-0.002	-0.038	22.754	0.124	0.124	0.000	0.000	0.000	0.000
91	A	506	PRO	0	-0.008	-0.001	27.236	0.334	0.334	0.000	0.000	0.000	0.000
92	A	507	TYR	0	-0.044	-0.028	29.823	0.458	0.458	0.000	0.000	0.000	0.000
93	A	508	GLY	0	0.005	0.017	31.648	0.317	0.317	0.000	0.000	0.000	0.000
94	A	509	GLU	-1	-0.843	-0.922	33.035	-8.473	-8.473	0.000	0.000	0.000	0.000
95	A	510	LEU	0	0.012	0.000	35.015	0.232	0.232	0.000	0.000	0.000	0.000
96	A	511	GLY	0	0.024	0.018	36.673	0.206	0.206	0.000	0.000	0.000	0.000
97	A	512	HIS	1	0.798	0.858	37.841	7.978	7.978	0.000	0.000	0.000	0.000
98	A	513	TYR	0	0.023	0.021	36.452	0.166	0.166	0.000	0.000	0.000	0.000
99	A	514	LEU	0	-0.008	0.006	38.974	0.154	0.154	0.000	0.000	0.000	0.000
100	A	515	GLU	-1	-0.866	-0.923	41.842	-7.128	-7.128	0.000	0.000	0.000	0.000
101	A	516	ARG	1	0.902	0.952	39.733	7.824	7.824	0.000	0.000	0.000	0.000
102	A	517	ASN	0	-0.004	0.000	39.489	0.208	0.208	0.000	0.000	0.000	0.000
103	A	518	LYS	1	0.967	0.993	43.422	6.462	6.462	0.000	0.000	0.000	0.000
104	A	519	ASN	0	-0.057	-0.023	46.149	0.100	0.100	0.000	0.000	0.000	0.000
105	A	520	SER	0	-0.070	-0.037	43.995	0.016	0.016	0.000	0.000	0.000	0.000
106	A	521	LEU	0	-0.006	0.007	39.914	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	522	LYS	1	0.979	0.995	43.348	6.939	6.939	0.000	0.000	0.000	0.000
108	A	523	VAL	0	0.059	0.024	43.627	-0.166	-0.166	0.000	0.000	0.000	0.000
109	A	524	LEU	0	0.050	0.033	41.094	-0.121	-0.121	0.000	0.000	0.000	0.000
110	A	525	THR	0	0.016	0.007	38.183	-0.088	-0.088	0.000	0.000	0.000	0.000
111	A	526	LEU	0	-0.013	0.004	39.095	-0.198	-0.198	0.000	0.000	0.000	0.000
112	A	527	VAL	0	0.026	0.022	40.455	-0.116	-0.116	0.000	0.000	0.000	0.000
113	A	528	LEU	0	-0.016	0.005	34.693	-0.150	-0.150	0.000	0.000	0.000	0.000
114	A	529	TYR	0	-0.034	-0.048	35.282	-0.142	-0.142	0.000	0.000	0.000	0.000
115	A	530	SER	0	0.003	-0.011	35.675	-0.147	-0.147	0.000	0.000	0.000	0.000
116	A	531	LEU	0	0.013	0.001	35.607	-0.154	-0.154	0.000	0.000	0.000	0.000
117	A	532	GLN	0	-0.061	-0.052	31.857	-0.290	-0.290	0.000	0.000	0.000	0.000
118	A	533	ILE	0	0.027	0.013	31.883	-0.272	-0.272	0.000	0.000	0.000	0.000
119	A	534	CYS	0	-0.029	0.011	33.422	-0.080	-0.080	0.000	0.000	0.000	0.000
120	A	535	LYS	1	0.960	0.968	31.048	8.993	8.993	0.000	0.000	0.000	0.000
121	A	536	ALA	0	-0.002	0.016	29.269	-0.238	-0.238	0.000	0.000	0.000	0.000
122	A	537	MET	0	-0.002	0.005	30.231	-0.228	-0.228	0.000	0.000	0.000	0.000
123	A	538	ALA	0	0.005	-0.006	32.969	0.032	0.032	0.000	0.000	0.000	0.000
124	A	539	TYR	0	-0.022	0.001	23.844	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	540	LEU	0	0.052	0.032	27.796	-0.097	-0.097	0.000	0.000	0.000	0.000
126	A	541	GLU	-1	-0.751	-0.884	30.504	-8.148	-8.148	0.000	0.000	0.000	0.000
127	A	542	SER	0	-0.136	-0.078	29.573	0.017	0.017	0.000	0.000	0.000	0.000
128	A	543	ILE	0	-0.008	-0.011	26.516	-0.082	-0.082	0.000	0.000	0.000	0.000
129	A	544	ASN	0	-0.093	-0.043	30.138	0.073	0.073	0.000	0.000	0.000	0.000
130	A	545	CYS	0	-0.004	0.014	28.055	0.011	0.011	0.000	0.000	0.000	0.000
131	A	546	VAL	0	-0.056	-0.027	31.691	0.215	0.215	0.000	0.000	0.000	0.000
132	A	547	HIS	0	-0.006	-0.012	30.576	0.134	0.134	0.000	0.000	0.000	0.000
133	A	548	ARG	1	0.911	0.944	33.909	8.704	8.704	0.000	0.000	0.000	0.000
134	A	549	ASP	-1	-0.928	-0.984	34.580	-8.262	-8.262	0.000	0.000	0.000	0.000
135	A	550	ILE	0	0.038	0.016	34.991	-0.180	-0.180	0.000	0.000	0.000	0.000
136	A	551	ALA	0	0.013	-0.001	36.566	0.286	0.286	0.000	0.000	0.000	0.000
137	A	552	VAL	0	-0.007	-0.024	36.681	-0.240	-0.240	0.000	0.000	0.000	0.000
138	A	553	ARG	1	0.913	0.953	37.142	7.964	7.964	0.000	0.000	0.000	0.000
139	A	554	ASN	0	-0.059	-0.024	32.296	-0.334	-0.334	0.000	0.000	0.000	0.000
140	A	555	ILE	0	0.031	0.017	32.239	-0.204	-0.204	0.000	0.000	0.000	0.000
141	A	556	LEU	0	0.006	0.008	28.701	0.197	0.197	0.000	0.000	0.000	0.000
142	A	557	VAL	0	-0.006	-0.002	30.734	-0.102	-0.102	0.000	0.000	0.000	0.000
143	A	558	ALA	0	0.015	0.001	26.927	-0.146	-0.146	0.000	0.000	0.000	0.000
144	A	559	SER	0	-0.040	-0.031	28.819	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	560	PRO	0	0.033	0.009	31.118	0.092	0.092	0.000	0.000	0.000	0.000
146	A	561	GLU	-1	-0.909	-0.936	33.009	-8.346	-8.346	0.000	0.000	0.000	0.000
147	A	562	CYS	-1	-0.894	-0.886	28.164	-11.027	-11.027	0.000	0.000	0.000	0.000
148	A	563	VAL	0	0.031	0.028	30.803	0.028	0.028	0.000	0.000	0.000	0.000
149	A	564	LYS	1	0.769	0.863	24.426	11.630	11.630	0.000	0.000	0.000	0.000
150	A	565	LEU	0	0.006	-0.001	28.919	0.260	0.260	0.000	0.000	0.000	0.000
151	A	566	GLY	0	0.036	0.017	28.184	-0.427	-0.427	0.000	0.000	0.000	0.000
152	A	567	ASP	-1	-0.814	-0.901	25.582	-11.268	-11.268	0.000	0.000	0.000	0.000
153	A	568	PHE	0	-0.016	-0.011	27.598	0.174	0.174	0.000	0.000	0.000	0.000
154	A	569	GLY	0	-0.002	-0.012	30.579	0.181	0.181	0.000	0.000	0.000	0.000
155	A	570	LEU	-1	-0.931	-0.949	27.390	-10.045	-10.045	0.000	0.000	0.000	0.000
156	A	585	THR	0	0.021	-0.011	42.127	0.016	0.016	0.000	0.000	0.000	0.000
157	A	586	ARG	1	0.912	0.952	42.304	6.659	6.659	0.000	0.000	0.000	0.000
158	A	587	LEU	0	0.085	0.049	42.416	-0.095	-0.095	0.000	0.000	0.000	0.000
159	A	588	PRO	0	0.053	0.044	40.325	0.211	0.211	0.000	0.000	0.000	0.000
160	A	589	ILE	0	-0.006	-0.040	43.481	0.019	0.019	0.000	0.000	0.000	0.000
161	A	590	LYS	1	0.773	0.893	46.870	6.243	6.243	0.000	0.000	0.000	0.000
162	A	591	TRP	0	0.026	-0.012	41.885	0.158	0.158	0.000	0.000	0.000	0.000
163	A	592	MET	0	-0.062	-0.004	43.162	-0.095	-0.095	0.000	0.000	0.000	0.000
164	A	593	SER	0	0.051	0.020	45.013	0.104	0.104	0.000	0.000	0.000	0.000
165	A	594	PRO	0	0.048	0.017	46.853	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	595	GLU	-1	-0.738	-0.802	45.547	-6.737	-6.737	0.000	0.000	0.000	0.000
167	A	596	SER	0	-0.005	-0.008	43.922	-0.119	-0.119	0.000	0.000	0.000	0.000
168	A	597	ILE	0	-0.077	-0.041	45.649	-0.038	-0.038	0.000	0.000	0.000	0.000
169	A	598	ASN	0	-0.065	-0.028	48.513	0.040	0.040	0.000	0.000	0.000	0.000
170	A	599	PHE	0	-0.017	-0.017	48.542	0.048	0.048	0.000	0.000	0.000	0.000
171	A	600	ARG	1	0.900	0.962	44.022	6.820	6.820	0.000	0.000	0.000	0.000
172	A	601	ARG	1	0.932	0.970	43.318	6.789	6.789	0.000	0.000	0.000	0.000
173	A	602	PHE	0	0.051	0.020	38.647	0.087	0.087	0.000	0.000	0.000	0.000
174	A	603	THR	0	-0.039	-0.027	39.418	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	604	THR	0	0.122	0.045	36.665	0.039	0.039	0.000	0.000	0.000	0.000
176	A	605	ALA	0	0.057	0.038	38.782	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	606	SER	0	-0.066	-0.035	41.265	0.124	0.124	0.000	0.000	0.000	0.000
178	A	607	ASP	-1	-0.761	-0.880	35.750	-8.467	-8.467	0.000	0.000	0.000	0.000
179	A	608	VAL	0	-0.022	-0.002	39.174	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	609	TRP	0	0.006	0.018	41.113	0.114	0.114	0.000	0.000	0.000	0.000
181	A	610	MET	0	-0.054	0.002	39.335	0.035	0.035	0.000	0.000	0.000	0.000
182	A	611	PHE	0	0.023	-0.001	37.302	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	612	ALA	0	0.047	0.024	39.963	0.017	0.017	0.000	0.000	0.000	0.000
184	A	613	VAL	0	-0.062	-0.016	43.448	0.137	0.137	0.000	0.000	0.000	0.000
185	A	614	CYS	0	-0.042	0.002	38.701	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	615	MET	0	0.013	-0.001	40.861	0.006	0.006	0.000	0.000	0.000	0.000
187	A	616	TRP	0	-0.020	-0.015	42.476	0.081	0.081	0.000	0.000	0.000	0.000
188	A	617	GLU	-1	-0.782	-0.893	41.302	-7.437	-7.437	0.000	0.000	0.000	0.000
189	A	618	ILE	0	-0.023	-0.014	38.229	0.058	0.058	0.000	0.000	0.000	0.000
190	A	619	LEU	0	0.006	-0.007	42.451	0.066	0.066	0.000	0.000	0.000	0.000
191	A	620	SER	0	-0.037	-0.011	45.745	0.237	0.237	0.000	0.000	0.000	0.000
192	A	621	PHE	0	-0.056	-0.034	44.247	0.129	0.129	0.000	0.000	0.000	0.000
193	A	622	GLY	0	0.022	0.010	43.160	0.031	0.031	0.000	0.000	0.000	0.000
194	A	623	LYS	1	0.833	0.923	44.038	6.300	6.300	0.000	0.000	0.000	0.000
195	A	624	GLN	0	0.063	0.031	45.909	0.056	0.056	0.000	0.000	0.000	0.000
196	A	625	PRO	0	0.046	0.032	45.282	0.171	0.171	0.000	0.000	0.000	0.000
197	A	626	PHE	0	0.064	0.002	48.217	0.022	0.022	0.000	0.000	0.000	0.000
198	A	627	PHE	0	-0.028	0.001	50.627	0.050	0.050	0.000	0.000	0.000	0.000
199	A	628	TRP	0	-0.017	-0.001	52.021	0.001	0.001	0.000	0.000	0.000	0.000
200	A	629	LEU	0	0.001	0.017	54.068	0.114	0.114	0.000	0.000	0.000	0.000
201	A	630	GLU	-1	-0.891	-0.942	53.783	-5.679	-5.679	0.000	0.000	0.000	0.000
202	A	631	ASN	0	-0.027	-0.045	47.899	0.028	0.028	0.000	0.000	0.000	0.000
203	A	632	LYS	1	0.886	0.943	51.991	5.348	5.348	0.000	0.000	0.000	0.000
204	A	633	ASP	-1	-0.818	-0.910	54.964	-5.398	-5.398	0.000	0.000	0.000	0.000
205	A	634	VAL	0	-0.011	-0.005	50.388	0.040	0.040	0.000	0.000	0.000	0.000
206	A	635	ILE	0	0.029	0.026	51.767	0.013	0.013	0.000	0.000	0.000	0.000
207	A	636	GLY	0	0.027	0.017	54.112	0.050	0.050	0.000	0.000	0.000	0.000
208	A	637	VAL	0	-0.029	-0.016	55.962	0.095	0.095	0.000	0.000	0.000	0.000
209	A	638	LEU	0	-0.003	-0.004	50.287	0.029	0.029	0.000	0.000	0.000	0.000
210	A	639	GLU	-1	-0.788	-0.891	54.742	-5.735	-5.735	0.000	0.000	0.000	0.000
211	A	640	LYS	1	0.834	0.936	57.116	5.196	5.196	0.000	0.000	0.000	0.000
212	A	641	GLY	0	0.006	0.015	57.340	0.079	0.079	0.000	0.000	0.000	0.000
213	A	642	ASP	-1	-0.914	-0.943	57.186	-5.328	-5.328	0.000	0.000	0.000	0.000
214	A	643	ARG	1	0.779	0.866	51.762	5.771	5.771	0.000	0.000	0.000	0.000
215	A	644	LEU	0	-0.005	0.017	48.190	0.083	0.083	0.000	0.000	0.000	0.000
216	A	645	PRO	0	0.035	0.042	52.403	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	646	LYS	1	0.844	0.912	52.449	5.773	5.773	0.000	0.000	0.000	0.000
218	A	647	PRO	0	0.000	0.010	48.479	0.089	0.089	0.000	0.000	0.000	0.000
219	A	648	ASP	-1	-0.903	-0.949	51.477	-5.754	-5.754	0.000	0.000	0.000	0.000
220	A	649	LEU	0	0.037	0.009	49.069	0.028	0.028	0.000	0.000	0.000	0.000
221	A	650	CYS	0	-0.016	0.006	48.681	-0.164	-0.164	0.000	0.000	0.000	0.000
222	A	651	PRO	0	0.052	0.036	48.015	0.167	0.167	0.000	0.000	0.000	0.000
223	A	652	PRO	0	0.029	0.000	50.808	-0.055	-0.055	0.000	0.000	0.000	0.000
224	A	653	VAL	0	0.045	0.036	49.077	0.002	0.002	0.000	0.000	0.000	0.000
225	A	654	LEU	0	0.044	0.020	44.175	-0.063	-0.063	0.000	0.000	0.000	0.000
226	A	655	TYR	0	0.017	-0.026	47.920	-0.040	-0.040	0.000	0.000	0.000	0.000
227	A	656	THR	0	-0.034	-0.014	50.410	0.058	0.058	0.000	0.000	0.000	0.000
228	A	657	LEU	0	-0.003	0.002	44.002	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	658	MET	0	-0.005	-0.007	45.523	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	659	THR	0	-0.019	-0.022	47.493	0.007	0.007	0.000	0.000	0.000	0.000
231	A	660	ARG	1	0.909	0.962	48.192	6.398	6.398	0.000	0.000	0.000	0.000
232	A	661	CYS	0	-0.043	-0.016	44.596	-0.110	-0.110	0.000	0.000	0.000	0.000
233	A	662	TRP	0	-0.051	-0.043	45.945	0.001	0.001	0.000	0.000	0.000	0.000
234	A	663	ASP	-1	-0.761	-0.878	49.246	-5.970	-5.970	0.000	0.000	0.000	0.000
235	A	664	TYR	0	-0.101	-0.081	50.099	-0.127	-0.127	0.000	0.000	0.000	0.000
236	A	665	ASP	-1	-0.780	-0.866	50.955	-6.205	-6.205	0.000	0.000	0.000	0.000
237	A	666	PRO	0	-0.066	-0.048	46.122	-0.069	-0.069	0.000	0.000	0.000	0.000
238	A	667	SER	0	-0.081	-0.066	46.367	-0.185	-0.185	0.000	0.000	0.000	0.000
239	A	668	ASP	-1	-0.896	-0.933	48.086	-6.060	-6.060	0.000	0.000	0.000	0.000
240	A	669	ARG	1	0.645	0.789	45.277	6.630	6.630	0.000	0.000	0.000	0.000
241	A	670	PRO	0	-0.034	-0.011	43.670	-0.080	-0.080	0.000	0.000	0.000	0.000
242	A	671	ARG	1	0.894	0.933	37.844	7.713	7.713	0.000	0.000	0.000	0.000
243	A	672	PHE	0	0.045	0.006	36.105	0.053	0.053	0.000	0.000	0.000	0.000
244	A	673	THR	0	-0.030	-0.019	35.604	0.040	0.040	0.000	0.000	0.000	0.000
245	A	674	GLU	-1	-0.824	-0.900	37.765	-7.059	-7.059	0.000	0.000	0.000	0.000
246	A	675	LEU	0	-0.007	0.008	39.651	0.096	0.096	0.000	0.000	0.000	0.000
247	A	676	VAL	0	0.000	-0.013	34.791	0.003	0.003	0.000	0.000	0.000	0.000
248	A	677	CYS	0	-0.062	-0.027	37.968	-0.040	-0.040	0.000	0.000	0.000	0.000
249	A	678	SER	0	0.033	0.003	40.462	0.118	0.118	0.000	0.000	0.000	0.000
250	A	679	LEU	0	-0.008	-0.026	39.385	0.117	0.117	0.000	0.000	0.000	0.000
251	A	680	SER	0	-0.042	-0.015	38.463	-0.131	-0.131	0.000	0.000	0.000	0.000
252	A	681	ASP	-1	-0.917	-0.946	40.146	-7.074	-7.074	0.000	0.000	0.000	0.000
253	A	682	VAL	0	-0.025	-0.024	43.834	0.099	0.099	0.000	0.000	0.000	0.000
254	A	683	TYR	0	-0.018	-0.010	37.971	0.016	0.016	0.000	0.000	0.000	0.000
255	A	684	GLN	0	0.026	0.006	39.085	0.109	0.109	0.000	0.000	0.000	0.000
256	A	685	MET	0	0.011	0.025	43.142	0.126	0.126	0.000	0.000	0.000	0.000
257	A	686	GLU	-1	-0.895	-0.974	44.446	-6.435	-6.435	0.000	0.000	0.000	0.000
258	A	687	LYS	1	0.785	0.884	40.900	7.292	7.292	0.000	0.000	0.000	0.000
259	A	688	ASP	-1	-0.859	-0.931	43.945	-6.873	-6.873	0.000	0.000	0.000	0.000
260	A	689	ILE	0	0.008	0.001	46.792	0.093	0.093	0.000	0.000	0.000	0.000
261	A	690	ALA	0	-0.107	-0.052	45.383	0.073	0.073	0.000	0.000	0.000	0.000
262	A	691	MET	0	-0.107	-0.064	42.444	-0.087	-0.087	0.000	0.000	0.000	0.000
263	A	692	GLU	-2	-1.917	-1.926	47.336	-12.022	-12.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:416:PRO)