FMO DATABASE

FMODB ID: 4Y58N

Calculation Name: 3SXR-A-Xray547

Preferred Name: Tyrosine-protein kinase BMX

Target Type: SINGLE PROTEIN

Ligand Name: n-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide | sulfate ion

Ligand 3-letter code: 1N1 | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3SXR

Chain ID: A

ChEMBL ID: CHEMBL3834

UniProt ID: P51813

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	264
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3797949.8532
FMO2-HF: Nuclear repulsion	3688252.401142
FMO2-HF: Total energy	-109697.452058
FMO2-MP2: Total energy	-110009.510486

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:408:GLY)

Summations of interaction energy for fragment #1(A:408:GLY)

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.
-21.245	-20.147	-0.012	-0.469	-0.618	-0.002

Interaction energy analysis for fragmet #1(A:408:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.862 / q_NPA : 0.917

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	410	MET	0	0.077	0.043	3.850	3.579	4.677	-0.012	-0.469	-0.618	-0.002
4	A	411	GLU	-1	-0.793	-0.850	6.350	-23.271	-23.271	0.000	0.000	0.000	0.000
5	A	412	LEU	0	-0.023	-0.012	8.197	-2.501	-2.501	0.000	0.000	0.000	0.000
6	A	413	LYS	1	0.925	0.974	11.056	24.689	24.689	0.000	0.000	0.000	0.000
7	A	414	ARG	1	0.871	0.929	13.383	17.787	17.787	0.000	0.000	0.000	0.000
8	A	415	GLU	-1	-0.863	-0.948	15.477	-19.770	-19.770	0.000	0.000	0.000	0.000
9	A	416	GLU	-1	-0.896	-0.932	14.838	-21.278	-21.278	0.000	0.000	0.000	0.000
10	A	417	ILE	0	-0.005	-0.006	15.458	0.406	0.406	0.000	0.000	0.000	0.000
11	A	418	THR	0	-0.002	0.014	19.693	0.593	0.593	0.000	0.000	0.000	0.000
12	A	419	LEU	0	0.001	-0.005	21.731	0.130	0.130	0.000	0.000	0.000	0.000
13	A	420	LEU	0	-0.033	-0.013	24.973	0.419	0.419	0.000	0.000	0.000	0.000
14	A	421	LYS	1	0.959	0.976	28.067	10.361	10.361	0.000	0.000	0.000	0.000
15	A	422	GLU	-1	-0.927	-0.963	28.214	-10.686	-10.686	0.000	0.000	0.000	0.000
16	A	423	LEU	0	-0.035	-0.022	25.669	0.296	0.296	0.000	0.000	0.000	0.000
17	A	424	GLY	0	0.029	0.031	29.344	0.120	0.120	0.000	0.000	0.000	0.000
18	A	425	SER	0	-0.006	-0.027	28.576	-0.574	-0.574	0.000	0.000	0.000	0.000
19	A	426	GLY	0	0.015	0.017	26.347	0.193	0.193	0.000	0.000	0.000	0.000
20	A	427	GLN	0	-0.033	-0.033	26.806	-0.321	-0.321	0.000	0.000	0.000	0.000
21	A	428	PHE	0	-0.017	0.005	26.733	0.145	0.145	0.000	0.000	0.000	0.000
22	A	429	GLY	0	0.028	0.009	24.773	-0.634	-0.634	0.000	0.000	0.000	0.000
23	A	430	VAL	0	-0.022	-0.017	24.926	0.531	0.531	0.000	0.000	0.000	0.000
24	A	431	VAL	0	-0.008	0.016	23.635	-0.680	-0.680	0.000	0.000	0.000	0.000
25	A	432	LYS	1	0.939	0.964	24.190	12.190	12.190	0.000	0.000	0.000	0.000
26	A	433	LEU	0	0.040	0.033	24.143	-0.419	-0.419	0.000	0.000	0.000	0.000
27	A	434	GLY	0	0.032	0.002	23.169	0.284	0.284	0.000	0.000	0.000	0.000
28	A	435	LYS	1	0.834	0.912	22.786	12.615	12.615	0.000	0.000	0.000	0.000
29	A	436	TRP	0	0.014	0.009	12.522	-0.169	-0.169	0.000	0.000	0.000	0.000
30	A	437	LYS	1	0.856	0.899	13.480	22.513	22.513	0.000	0.000	0.000	0.000
31	A	438	GLY	0	0.010	0.012	19.614	0.409	0.409	0.000	0.000	0.000	0.000
32	A	439	GLN	0	-0.054	-0.022	20.054	0.462	0.462	0.000	0.000	0.000	0.000
33	A	440	TYR	0	0.013	0.005	18.553	0.499	0.499	0.000	0.000	0.000	0.000
34	A	441	ASP	-1	-0.865	-0.910	21.211	-12.716	-12.716	0.000	0.000	0.000	0.000
35	A	442	VAL	0	-0.001	-0.009	17.878	-0.415	-0.415	0.000	0.000	0.000	0.000
36	A	443	ALA	0	0.004	0.006	20.864	0.791	0.791	0.000	0.000	0.000	0.000
37	A	444	VAL	0	-0.001	-0.014	18.790	-0.958	-0.958	0.000	0.000	0.000	0.000
38	A	445	LYS	1	0.934	0.979	19.695	14.961	14.961	0.000	0.000	0.000	0.000
39	A	446	MET	0	-0.051	-0.018	19.729	-0.921	-0.921	0.000	0.000	0.000	0.000
40	A	447	ILE	0	0.047	0.024	18.672	0.596	0.596	0.000	0.000	0.000	0.000
41	A	448	LYS	1	0.947	0.961	21.336	12.334	12.334	0.000	0.000	0.000	0.000
42	A	449	GLU	-1	-0.889	-0.929	23.000	-13.148	-13.148	0.000	0.000	0.000	0.000
43	A	450	GLY	0	0.011	0.005	23.757	0.553	0.553	0.000	0.000	0.000	0.000
44	A	451	SER	0	-0.108	-0.068	23.644	0.249	0.249	0.000	0.000	0.000	0.000
45	A	452	MET	0	-0.016	0.003	19.317	0.127	0.127	0.000	0.000	0.000	0.000
46	A	453	SER	0	-0.013	0.005	20.798	-0.301	-0.301	0.000	0.000	0.000	0.000
47	A	454	GLU	-1	-0.816	-0.893	16.499	-17.398	-17.398	0.000	0.000	0.000	0.000
48	A	455	ASP	-1	-0.878	-0.938	15.576	-18.870	-18.870	0.000	0.000	0.000	0.000
49	A	456	GLU	-1	-0.938	-0.970	15.693	-14.669	-14.669	0.000	0.000	0.000	0.000
50	A	457	PHE	0	0.014	-0.008	13.261	-0.713	-0.713	0.000	0.000	0.000	0.000
51	A	458	PHE	0	-0.006	-0.001	7.718	-1.282	-1.282	0.000	0.000	0.000	0.000
52	A	459	GLN	0	0.024	0.012	11.912	-2.271	-2.271	0.000	0.000	0.000	0.000
53	A	460	GLU	-1	-0.878	-0.942	13.973	-15.524	-15.524	0.000	0.000	0.000	0.000
54	A	461	ALA	0	0.011	0.002	11.619	0.141	0.141	0.000	0.000	0.000	0.000
55	A	462	GLN	0	-0.054	-0.033	9.041	-3.214	-3.214	0.000	0.000	0.000	0.000
56	A	463	THR	0	-0.067	-0.040	10.658	-0.136	-0.136	0.000	0.000	0.000	0.000
57	A	464	MET	0	-0.016	0.008	14.020	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	465	MET	0	-0.071	-0.020	6.049	-1.037	-1.037	0.000	0.000	0.000	0.000
59	A	466	LYS	1	0.919	0.971	11.513	19.231	19.231	0.000	0.000	0.000	0.000
60	A	467	LEU	0	-0.039	-0.012	12.605	0.777	0.777	0.000	0.000	0.000	0.000
61	A	468	SER	0	-0.026	-0.020	13.233	0.535	0.535	0.000	0.000	0.000	0.000
62	A	469	HIS	0	0.087	0.047	15.824	-0.151	-0.151	0.000	0.000	0.000	0.000
63	A	470	PRO	0	-0.006	-0.010	19.375	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	471	LYS	1	0.873	0.940	21.715	11.167	11.167	0.000	0.000	0.000	0.000
65	A	472	LEU	0	-0.012	0.003	19.947	0.429	0.429	0.000	0.000	0.000	0.000
66	A	473	VAL	0	-0.018	-0.008	19.334	-0.212	-0.212	0.000	0.000	0.000	0.000
67	A	474	LYS	1	0.881	0.927	12.179	21.630	21.630	0.000	0.000	0.000	0.000
68	A	475	PHE	0	0.036	0.008	9.440	-0.281	-0.281	0.000	0.000	0.000	0.000
69	A	476	TYR	0	-0.063	-0.044	12.788	-0.585	-0.585	0.000	0.000	0.000	0.000
70	A	477	GLY	0	0.018	-0.008	10.298	-2.903	-2.903	0.000	0.000	0.000	0.000
71	A	478	VAL	0	-0.012	0.003	9.837	2.629	2.629	0.000	0.000	0.000	0.000
72	A	479	CYS	0	-0.081	-0.029	11.642	-1.281	-1.281	0.000	0.000	0.000	0.000
73	A	480	SER	0	0.006	-0.042	11.092	1.705	1.705	0.000	0.000	0.000	0.000
74	A	481	LYS	1	0.868	0.933	9.536	29.490	29.490	0.000	0.000	0.000	0.000
75	A	482	GLU	-1	-0.839	-0.914	14.786	-15.151	-15.151	0.000	0.000	0.000	0.000
76	A	483	TYR	0	-0.042	-0.040	18.520	-0.073	-0.073	0.000	0.000	0.000	0.000
77	A	484	PRO	0	-0.073	-0.045	21.196	0.594	0.594	0.000	0.000	0.000	0.000
78	A	485	ILE	0	0.070	0.061	15.516	-0.458	-0.458	0.000	0.000	0.000	0.000
79	A	486	TYR	0	-0.038	-0.030	16.084	1.035	1.035	0.000	0.000	0.000	0.000
80	A	487	ILE	0	0.040	0.020	15.088	-1.490	-1.490	0.000	0.000	0.000	0.000
81	A	488	VAL	0	-0.029	-0.011	14.569	1.346	1.346	0.000	0.000	0.000	0.000
82	A	489	THR	0	0.021	0.005	15.131	-1.182	-1.182	0.000	0.000	0.000	0.000
83	A	490	GLU	-1	-0.769	-0.851	17.589	-14.483	-14.483	0.000	0.000	0.000	0.000
84	A	491	TYR	0	-0.021	-0.014	20.036	0.380	0.380	0.000	0.000	0.000	0.000
85	A	492	ILE	0	-0.017	0.001	22.483	0.216	0.216	0.000	0.000	0.000	0.000
86	A	493	SER	0	0.009	-0.010	25.814	0.245	0.245	0.000	0.000	0.000	0.000
87	A	494	ASN	0	-0.068	-0.035	29.055	0.423	0.423	0.000	0.000	0.000	0.000
88	A	495	GLY	0	-0.009	0.011	29.468	0.286	0.286	0.000	0.000	0.000	0.000
89	A	496	CYS	0	-0.043	-0.002	30.382	-0.087	-0.087	0.000	0.000	0.000	0.000
90	A	497	LEU	0	0.089	0.044	31.328	0.360	0.360	0.000	0.000	0.000	0.000
91	A	498	LEU	0	-0.008	-0.003	33.200	0.337	0.337	0.000	0.000	0.000	0.000
92	A	499	ASN	0	-0.010	-0.030	34.937	0.205	0.205	0.000	0.000	0.000	0.000
93	A	500	TYR	0	0.064	0.043	34.854	0.248	0.248	0.000	0.000	0.000	0.000
94	A	501	LEU	0	-0.013	-0.013	36.599	0.258	0.258	0.000	0.000	0.000	0.000
95	A	502	ARG	1	0.844	0.908	39.221	8.148	8.148	0.000	0.000	0.000	0.000
96	A	503	SER	0	-0.090	-0.036	39.447	0.213	0.213	0.000	0.000	0.000	0.000
97	A	504	HIS	0	0.005	-0.005	38.055	0.309	0.309	0.000	0.000	0.000	0.000
98	A	505	GLY	0	0.030	0.020	41.101	0.080	0.080	0.000	0.000	0.000	0.000
99	A	506	LYS	1	0.892	0.936	41.757	6.621	6.621	0.000	0.000	0.000	0.000
100	A	507	GLY	0	-0.014	-0.006	44.238	0.181	0.181	0.000	0.000	0.000	0.000
101	A	508	LEU	0	-0.034	0.008	38.759	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	509	GLU	-1	-0.879	-0.939	42.743	-6.786	-6.786	0.000	0.000	0.000	0.000
103	A	510	PRO	0	-0.026	-0.037	42.301	-0.190	-0.190	0.000	0.000	0.000	0.000
104	A	511	SER	0	-0.002	0.003	41.469	-0.124	-0.124	0.000	0.000	0.000	0.000
105	A	512	GLN	0	0.070	0.035	38.281	-0.060	-0.060	0.000	0.000	0.000	0.000
106	A	513	LEU	0	-0.026	-0.010	37.446	-0.223	-0.223	0.000	0.000	0.000	0.000
107	A	514	LEU	0	-0.014	0.002	38.019	-0.086	-0.086	0.000	0.000	0.000	0.000
108	A	515	GLU	-1	-0.768	-0.847	33.629	-9.354	-9.354	0.000	0.000	0.000	0.000
109	A	516	MET	0	-0.036	-0.026	33.207	-0.237	-0.237	0.000	0.000	0.000	0.000
110	A	517	CYS	0	-0.111	-0.053	32.831	-0.188	-0.188	0.000	0.000	0.000	0.000
111	A	518	TYR	0	-0.004	-0.015	31.097	-0.337	-0.337	0.000	0.000	0.000	0.000
112	A	519	ASP	-1	-0.730	-0.846	29.132	-10.725	-10.725	0.000	0.000	0.000	0.000
113	A	520	VAL	0	-0.027	-0.021	28.189	-0.450	-0.450	0.000	0.000	0.000	0.000
114	A	521	CYS	0	-0.045	-0.007	28.556	-0.194	-0.194	0.000	0.000	0.000	0.000
115	A	522	GLU	-1	-0.876	-0.941	26.404	-11.461	-11.461	0.000	0.000	0.000	0.000
116	A	523	GLY	0	-0.014	-0.009	24.279	-0.401	-0.401	0.000	0.000	0.000	0.000
117	A	524	MET	0	-0.068	-0.034	24.136	-0.638	-0.638	0.000	0.000	0.000	0.000
118	A	525	ALA	0	0.035	0.017	26.290	-0.119	-0.119	0.000	0.000	0.000	0.000
119	A	526	PHE	0	0.010	0.016	17.343	-0.232	-0.232	0.000	0.000	0.000	0.000
120	A	527	LEU	0	-0.029	-0.008	20.709	-0.608	-0.608	0.000	0.000	0.000	0.000
121	A	528	GLU	-1	-0.730	-0.861	23.085	-10.344	-10.344	0.000	0.000	0.000	0.000
122	A	529	SER	0	-0.062	-0.031	22.952	-0.139	-0.139	0.000	0.000	0.000	0.000
123	A	530	HIS	0	-0.069	-0.041	18.131	-1.168	-1.168	0.000	0.000	0.000	0.000
124	A	531	GLN	0	0.019	0.014	21.611	0.001	0.001	0.000	0.000	0.000	0.000
125	A	532	PHE	0	-0.043	-0.033	17.747	-0.343	-0.343	0.000	0.000	0.000	0.000
126	A	533	ILE	0	-0.005	0.013	23.232	0.351	0.351	0.000	0.000	0.000	0.000
127	A	534	HIS	0	0.001	-0.021	24.512	-0.302	-0.302	0.000	0.000	0.000	0.000
128	A	535	ARG	1	0.816	0.919	23.273	12.804	12.804	0.000	0.000	0.000	0.000
129	A	536	ASP	-1	-0.797	-0.878	28.130	-9.560	-9.560	0.000	0.000	0.000	0.000
130	A	537	LEU	0	0.043	0.036	28.087	-0.090	-0.090	0.000	0.000	0.000	0.000
131	A	538	ALA	0	0.015	-0.003	30.155	0.400	0.400	0.000	0.000	0.000	0.000
132	A	539	ALA	0	0.041	0.006	30.874	-0.340	-0.340	0.000	0.000	0.000	0.000
133	A	540	ARG	1	0.740	0.824	31.243	9.352	9.352	0.000	0.000	0.000	0.000
134	A	541	ASN	0	-0.065	-0.039	26.869	-0.260	-0.260	0.000	0.000	0.000	0.000
135	A	542	CYS	0	-0.023	0.007	26.730	-0.458	-0.458	0.000	0.000	0.000	0.000
136	A	543	LEU	0	-0.017	-0.012	24.239	0.328	0.328	0.000	0.000	0.000	0.000
137	A	544	VAL	0	0.015	0.022	27.987	-0.072	-0.072	0.000	0.000	0.000	0.000
138	A	545	ASP	-1	-0.803	-0.913	27.083	-11.209	-11.209	0.000	0.000	0.000	0.000
139	A	546	ARG	1	0.910	0.943	29.049	10.747	10.747	0.000	0.000	0.000	0.000
140	A	547	ASP	-1	-0.926	-0.956	30.600	-9.797	-9.797	0.000	0.000	0.000	0.000
141	A	548	LEU	0	-0.077	-0.045	32.404	0.262	0.262	0.000	0.000	0.000	0.000
142	A	549	CYS	0	0.023	0.032	28.632	0.101	0.101	0.000	0.000	0.000	0.000
143	A	550	VAL	0	-0.058	-0.040	28.787	-0.126	-0.126	0.000	0.000	0.000	0.000
144	A	551	LYS	1	0.830	0.896	21.753	13.619	13.619	0.000	0.000	0.000	0.000
145	A	552	VAL	0	0.004	-0.003	24.597	0.236	0.236	0.000	0.000	0.000	0.000
146	A	553	SER	0	-0.003	-0.005	22.094	-0.867	-0.867	0.000	0.000	0.000	0.000
147	A	554	ASP	-1	-0.810	-0.922	18.215	-15.784	-15.784	0.000	0.000	0.000	0.000
148	A	555	PHE	0	0.034	-0.003	15.980	0.299	0.299	0.000	0.000	0.000	0.000
149	A	556	GLY	0	0.037	0.028	19.424	0.653	0.653	0.000	0.000	0.000	0.000
150	A	557	MET	0	-0.113	-0.050	21.357	0.714	0.714	0.000	0.000	0.000	0.000
151	A	558	THR	0	0.027	0.027	19.870	0.431	0.431	0.000	0.000	0.000	0.000
152	A	559	ARG	1	0.790	0.877	22.604	11.656	11.656	0.000	0.000	0.000	0.000
153	A	560	TYR	0	0.007	0.026	21.084	0.099	0.099	0.000	0.000	0.000	0.000
154	A	561	VAL	0	-0.062	-0.048	23.153	0.395	0.395	0.000	0.000	0.000	0.000
155	A	562	LEU	0	0.004	0.013	25.563	-0.085	-0.085	0.000	0.000	0.000	0.000
156	A	563	ASP	-1	-0.835	-0.929	27.871	-10.506	-10.506	0.000	0.000	0.000	0.000
157	A	564	ASP	-1	-0.975	-0.989	30.348	-8.813	-8.813	0.000	0.000	0.000	0.000
158	A	565	GLN	0	-0.095	-0.024	30.759	0.380	0.380	0.000	0.000	0.000	0.000
159	A	566	TYR	0	0.000	-0.021	32.441	-0.040	-0.040	0.000	0.000	0.000	0.000
160	A	567	VAL	0	-0.011	-0.001	27.705	-0.107	-0.107	0.000	0.000	0.000	0.000
161	A	568	SER	0	0.013	0.007	30.455	0.238	0.238	0.000	0.000	0.000	0.000
162	A	569	SER	0	0.043	0.009	29.972	-0.377	-0.377	0.000	0.000	0.000	0.000
163	A	570	VAL	0	-0.058	-0.024	29.417	0.036	0.036	0.000	0.000	0.000	0.000
164	A	571	GLY	0	0.072	0.040	27.784	-0.447	-0.447	0.000	0.000	0.000	0.000
165	A	572	THR	0	0.009	-0.004	26.342	0.397	0.397	0.000	0.000	0.000	0.000
166	A	573	LYS	1	0.876	0.954	29.088	9.553	9.553	0.000	0.000	0.000	0.000
167	A	574	PHE	0	0.068	0.036	26.529	-0.053	-0.053	0.000	0.000	0.000	0.000
168	A	575	PRO	0	-0.013	-0.012	32.696	0.293	0.293	0.000	0.000	0.000	0.000
169	A	576	VAL	0	0.040	0.015	35.960	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	577	LYS	1	0.805	0.905	38.302	7.226	7.226	0.000	0.000	0.000	0.000
171	A	578	TRP	0	0.016	-0.013	34.911	0.203	0.203	0.000	0.000	0.000	0.000
172	A	579	SER	0	-0.035	-0.011	35.329	-0.228	-0.228	0.000	0.000	0.000	0.000
173	A	580	ALA	0	0.038	0.026	35.721	0.214	0.214	0.000	0.000	0.000	0.000
174	A	581	PRO	0	0.056	0.022	37.458	-0.056	-0.056	0.000	0.000	0.000	0.000
175	A	582	GLU	-1	-0.769	-0.807	35.685	-8.464	-8.464	0.000	0.000	0.000	0.000
176	A	583	VAL	0	0.007	0.005	34.041	0.008	0.008	0.000	0.000	0.000	0.000
177	A	584	PHE	0	-0.026	-0.026	36.476	0.018	0.018	0.000	0.000	0.000	0.000
178	A	585	HIS	1	0.796	0.907	39.768	7.363	7.363	0.000	0.000	0.000	0.000
179	A	586	TYR	0	0.006	-0.006	39.040	0.150	0.150	0.000	0.000	0.000	0.000
180	A	587	PHE	0	-0.004	0.011	36.457	-0.124	-0.124	0.000	0.000	0.000	0.000
181	A	588	LYS	1	0.876	0.946	33.910	7.959	7.959	0.000	0.000	0.000	0.000
182	A	589	TYR	0	0.071	0.031	29.600	0.046	0.046	0.000	0.000	0.000	0.000
183	A	590	SER	0	0.033	-0.013	32.421	0.040	0.040	0.000	0.000	0.000	0.000
184	A	591	SER	0	0.054	0.028	29.668	-0.034	-0.034	0.000	0.000	0.000	0.000
185	A	592	LYS	1	0.921	0.965	30.654	8.585	8.585	0.000	0.000	0.000	0.000
186	A	593	SER	0	-0.061	-0.068	31.942	0.208	0.208	0.000	0.000	0.000	0.000
187	A	594	ASP	-1	-0.783	-0.902	27.850	-10.881	-10.881	0.000	0.000	0.000	0.000
188	A	595	VAL	0	0.044	0.032	31.227	0.085	0.085	0.000	0.000	0.000	0.000
189	A	596	TRP	0	-0.022	-0.002	33.800	0.279	0.279	0.000	0.000	0.000	0.000
190	A	597	ALA	0	-0.034	-0.014	32.549	0.185	0.185	0.000	0.000	0.000	0.000
191	A	598	PHE	0	0.049	0.020	32.419	0.088	0.088	0.000	0.000	0.000	0.000
192	A	599	GLY	0	0.087	0.039	34.091	0.136	0.136	0.000	0.000	0.000	0.000
193	A	600	ILE	0	-0.080	-0.036	37.149	0.238	0.238	0.000	0.000	0.000	0.000
194	A	601	LEU	0	-0.016	0.015	31.369	0.138	0.138	0.000	0.000	0.000	0.000
195	A	602	MET	0	0.034	0.008	35.731	0.093	0.093	0.000	0.000	0.000	0.000
196	A	603	TRP	0	-0.021	-0.015	38.009	0.189	0.189	0.000	0.000	0.000	0.000
197	A	604	GLU	-1	-0.802	-0.891	35.563	-8.732	-8.732	0.000	0.000	0.000	0.000
198	A	605	VAL	0	0.022	0.012	35.651	0.141	0.141	0.000	0.000	0.000	0.000
199	A	606	PHE	0	0.047	0.007	38.740	0.203	0.203	0.000	0.000	0.000	0.000
200	A	607	SER	0	-0.124	-0.074	42.097	0.228	0.228	0.000	0.000	0.000	0.000
201	A	608	LEU	0	-0.039	-0.016	41.627	0.166	0.166	0.000	0.000	0.000	0.000
202	A	609	GLY	0	0.049	0.031	39.750	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	610	LYS	1	0.922	0.971	40.581	6.653	6.653	0.000	0.000	0.000	0.000
204	A	611	MET	0	0.018	0.023	40.539	-0.269	-0.269	0.000	0.000	0.000	0.000
205	A	612	PRO	0	0.027	0.015	39.449	0.218	0.218	0.000	0.000	0.000	0.000
206	A	613	TYR	0	0.004	-0.029	41.960	0.107	0.107	0.000	0.000	0.000	0.000
207	A	614	ASP	-1	-0.923	-0.955	45.655	-6.713	-6.713	0.000	0.000	0.000	0.000
208	A	615	LEU	0	0.018	0.000	46.596	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	616	TYR	0	-0.018	0.024	47.593	0.147	0.147	0.000	0.000	0.000	0.000
210	A	617	THR	0	0.008	-0.028	46.741	-0.214	-0.214	0.000	0.000	0.000	0.000
211	A	618	ASN	0	0.031	-0.014	40.872	0.013	0.013	0.000	0.000	0.000	0.000
212	A	619	SER	0	0.022	0.009	44.289	-0.112	-0.112	0.000	0.000	0.000	0.000
213	A	620	GLU	-1	-0.811	-0.868	46.745	-6.202	-6.202	0.000	0.000	0.000	0.000
214	A	621	VAL	0	-0.011	0.000	43.125	0.042	0.042	0.000	0.000	0.000	0.000
215	A	622	VAL	0	0.026	0.022	42.600	0.009	0.009	0.000	0.000	0.000	0.000
216	A	623	LEU	0	-0.001	0.022	45.145	0.027	0.027	0.000	0.000	0.000	0.000
217	A	624	LYS	1	0.933	0.958	48.872	6.166	6.166	0.000	0.000	0.000	0.000
218	A	625	VAL	0	-0.017	-0.003	43.096	0.060	0.060	0.000	0.000	0.000	0.000
219	A	626	SER	0	-0.010	-0.017	46.576	-0.065	-0.065	0.000	0.000	0.000	0.000
220	A	627	GLN	0	-0.042	-0.013	47.815	0.053	0.053	0.000	0.000	0.000	0.000
221	A	628	GLY	0	0.024	0.025	48.801	0.109	0.109	0.000	0.000	0.000	0.000
222	A	629	HIS	0	-0.038	-0.015	47.907	0.098	0.098	0.000	0.000	0.000	0.000
223	A	630	ARG	1	0.808	0.900	44.463	6.798	6.798	0.000	0.000	0.000	0.000
224	A	631	LEU	0	-0.028	0.006	41.999	0.146	0.146	0.000	0.000	0.000	0.000
225	A	632	TYR	0	0.029	0.032	46.299	0.014	0.014	0.000	0.000	0.000	0.000
226	A	633	ARG	1	0.925	0.960	47.239	6.188	6.188	0.000	0.000	0.000	0.000
227	A	634	PRO	0	-0.008	0.003	44.033	0.155	0.155	0.000	0.000	0.000	0.000
228	A	635	HIS	0	-0.002	-0.010	47.317	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	636	LEU	0	0.035	0.014	45.457	0.112	0.112	0.000	0.000	0.000	0.000
230	A	637	ALA	0	0.025	0.036	44.614	-0.087	-0.087	0.000	0.000	0.000	0.000
231	A	638	SER	0	0.023	0.013	46.026	0.164	0.164	0.000	0.000	0.000	0.000
232	A	639	ASP	-1	-0.872	-0.953	47.176	-6.384	-6.384	0.000	0.000	0.000	0.000
233	A	640	THR	0	0.026	0.009	45.786	-0.089	-0.089	0.000	0.000	0.000	0.000
234	A	641	ILE	0	0.071	0.038	41.642	-0.102	-0.102	0.000	0.000	0.000	0.000
235	A	642	TYR	0	-0.066	-0.061	42.949	-0.088	-0.088	0.000	0.000	0.000	0.000
236	A	643	GLN	0	0.000	-0.008	44.706	-0.077	-0.077	0.000	0.000	0.000	0.000
237	A	644	ILE	0	0.002	0.025	39.314	-0.069	-0.069	0.000	0.000	0.000	0.000
238	A	645	MET	0	0.026	0.025	40.063	-0.091	-0.091	0.000	0.000	0.000	0.000
239	A	646	TYR	0	-0.002	-0.016	41.112	-0.041	-0.041	0.000	0.000	0.000	0.000
240	A	647	SER	0	-0.090	-0.050	41.064	-0.033	-0.033	0.000	0.000	0.000	0.000
241	A	648	CYS	0	-0.006	0.000	37.693	-0.141	-0.141	0.000	0.000	0.000	0.000
242	A	649	TRP	0	-0.019	-0.013	39.179	0.018	0.018	0.000	0.000	0.000	0.000
243	A	650	HIS	0	0.096	0.040	41.756	0.125	0.125	0.000	0.000	0.000	0.000
244	A	651	GLU	-1	-0.884	-0.953	41.611	-7.196	-7.196	0.000	0.000	0.000	0.000
245	A	652	LEU	0	-0.006	-0.001	41.711	-0.123	-0.123	0.000	0.000	0.000	0.000
246	A	653	PRO	0	0.012	0.005	36.337	0.010	0.010	0.000	0.000	0.000	0.000
247	A	654	GLU	-1	-0.832	-0.935	37.959	-7.760	-7.760	0.000	0.000	0.000	0.000
248	A	655	LYS	1	0.868	0.937	39.699	6.861	6.861	0.000	0.000	0.000	0.000
249	A	656	ARG	1	0.711	0.838	36.407	8.330	8.330	0.000	0.000	0.000	0.000
250	A	657	PRO	0	0.012	0.023	37.301	-0.081	-0.081	0.000	0.000	0.000	0.000
251	A	658	THR	0	0.035	0.001	32.351	-0.039	-0.039	0.000	0.000	0.000	0.000
252	A	659	PHE	0	0.024	-0.019	29.581	0.258	0.258	0.000	0.000	0.000	0.000
253	A	660	GLN	0	-0.007	0.000	29.187	-0.158	-0.158	0.000	0.000	0.000	0.000
254	A	661	GLN	0	-0.005	0.002	32.088	0.146	0.146	0.000	0.000	0.000	0.000
255	A	662	LEU	0	-0.002	0.010	34.367	0.225	0.225	0.000	0.000	0.000	0.000
256	A	663	LEU	0	0.057	0.022	30.096	0.208	0.208	0.000	0.000	0.000	0.000
257	A	664	SER	0	-0.077	-0.043	34.188	0.193	0.193	0.000	0.000	0.000	0.000
258	A	665	SER	0	-0.054	-0.037	36.840	0.309	0.309	0.000	0.000	0.000	0.000
259	A	666	ILE	0	-0.081	-0.037	35.326	0.238	0.238	0.000	0.000	0.000	0.000
260	A	667	GLU	-1	-0.757	-0.866	34.898	-8.684	-8.684	0.000	0.000	0.000	0.000
261	A	668	PRO	0	-0.064	-0.038	37.988	0.140	0.140	0.000	0.000	0.000	0.000
262	A	669	LEU	0	-0.141	-0.064	41.268	0.239	0.239	0.000	0.000	0.000	0.000
263	A	670	ARG	1	0.855	0.928	39.449	7.611	7.611	0.000	0.000	0.000	0.000
264	A	671	GLU	-1	-0.832	-0.942	33.396	-8.554	-8.554	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:408:GLY)