FMO DATABASE

FMODB ID: NL2ZQ

Calculation Name: 2B49-A-Xray547

Preferred Name: Tyrosine-protein phosphatase non-receptor type 3

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2B49

Chain ID: A

ChEMBL ID: CHEMBL2396509

UniProt ID: P26045

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	259
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3712782.448708
FMO2-HF: Nuclear repulsion	3606241.009328
FMO2-HF: Total energy	-106541.43938
FMO2-MP2: Total energy	-106845.309173

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:646:VAL)

Summations of interaction energy for fragment #1(A:646: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.
-72.598	-66.848	2.757	-2.689	-5.816	-0.024

Interaction energy analysis for fragmet #1(A:646:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.899 / q_NPA : 0.932

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	648	ILE	0	0.083	0.033	3.561	2.564	3.927	0.013	-0.403	-0.973	0.000
4	A	649	GLN	0	0.006	-0.004	2.870	3.685	6.501	0.369	-1.339	-1.847	-0.014
5	A	650	PHE	0	0.005	0.008	4.616	6.635	6.879	-0.001	-0.035	-0.208	0.000
225	A	870	PRO	0	0.058	0.014	4.546	0.963	1.069	-0.001	-0.008	-0.097	0.000
226	A	871	LEU	0	-0.067	-0.015	4.601	2.060	2.153	-0.001	-0.009	-0.082	0.000
246	A	891	TYR	0	0.027	0.001	2.398	-6.395	-5.522	0.983	-0.429	-1.427	-0.003
250	A	895	CYS	0	-0.083	-0.054	3.387	-4.505	-4.242	1.396	-0.464	-1.194	-0.007
251	A	896	GLU	-1	-0.872	-0.950	5.293	-26.758	-26.766	-0.001	-0.002	0.012	0.000
6	A	651	GLU	-1	-0.929	-0.974	6.494	-26.864	-26.864	0.000	0.000	0.000	0.000
7	A	652	GLN	0	-0.066	-0.026	7.220	5.488	5.488	0.000	0.000	0.000	0.000
8	A	653	LEU	0	-0.056	-0.007	8.547	2.542	2.542	0.000	0.000	0.000	0.000
9	A	654	TYR	0	-0.045	-0.052	10.433	0.979	0.979	0.000	0.000	0.000	0.000
10	A	655	ARG	0	0.034	-0.004	13.856	-0.089	-0.089	0.000	0.000	0.000	0.000
11	A	656	LYS	1	0.898	0.946	15.944	13.594	13.594	0.000	0.000	0.000	0.000
12	A	657	LYS	1	0.891	0.937	17.934	15.094	15.094	0.000	0.000	0.000	0.000
13	A	658	PRO	0	-0.021	-0.022	18.078	0.868	0.868	0.000	0.000	0.000	0.000
14	A	659	GLY	0	0.006	0.004	21.317	0.114	0.114	0.000	0.000	0.000	0.000
15	A	660	LEU	0	-0.010	0.019	21.791	0.585	0.585	0.000	0.000	0.000	0.000
16	A	661	ALA	0	0.024	0.021	25.008	-0.170	-0.170	0.000	0.000	0.000	0.000
17	A	662	ILE	0	-0.023	-0.019	24.009	-0.259	-0.259	0.000	0.000	0.000	0.000
18	A	663	THR	0	-0.093	-0.077	28.618	0.193	0.193	0.000	0.000	0.000	0.000
19	A	664	PHE	0	0.096	0.030	32.433	0.159	0.159	0.000	0.000	0.000	0.000
20	A	665	ALA	0	0.029	0.016	29.624	0.213	0.213	0.000	0.000	0.000	0.000
21	A	666	LYS	1	0.904	0.948	28.142	10.870	10.870	0.000	0.000	0.000	0.000
22	A	667	LEU	0	-0.009	0.019	33.234	0.199	0.199	0.000	0.000	0.000	0.000
23	A	668	PRO	0	0.034	0.003	36.742	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	669	GLN	0	0.062	0.028	38.550	-0.073	-0.073	0.000	0.000	0.000	0.000
25	A	670	ASN	0	0.000	-0.016	34.635	0.231	0.231	0.000	0.000	0.000	0.000
26	A	671	LEU	0	-0.049	0.000	33.375	-0.275	-0.275	0.000	0.000	0.000	0.000
27	A	672	ASP	-1	-0.837	-0.914	33.260	-8.513	-8.513	0.000	0.000	0.000	0.000
28	A	673	LYS	1	0.928	0.964	33.965	8.186	8.186	0.000	0.000	0.000	0.000
29	A	674	ASN	0	-0.029	0.015	28.906	-0.483	-0.483	0.000	0.000	0.000	0.000
30	A	675	ARG	1	0.808	0.908	27.006	10.390	10.390	0.000	0.000	0.000	0.000
31	A	676	TYR	0	-0.020	-0.019	24.855	-0.103	-0.103	0.000	0.000	0.000	0.000
32	A	677	LYS	1	0.956	0.978	26.682	11.374	11.374	0.000	0.000	0.000	0.000
33	A	678	ASP	-1	-0.918	-0.969	23.357	-12.602	-12.602	0.000	0.000	0.000	0.000
34	A	679	VAL	0	-0.001	-0.002	21.197	-0.515	-0.515	0.000	0.000	0.000	0.000
35	A	680	LEU	0	-0.008	0.011	23.349	0.497	0.497	0.000	0.000	0.000	0.000
36	A	681	PRO	0	0.004	0.017	23.901	-0.597	-0.597	0.000	0.000	0.000	0.000
37	A	682	TYR	0	-0.023	-0.046	19.210	0.243	0.243	0.000	0.000	0.000	0.000
38	A	683	ASP	-1	-0.766	-0.868	26.079	-10.016	-10.016	0.000	0.000	0.000	0.000
39	A	684	THR	0	-0.037	-0.028	26.305	0.227	0.227	0.000	0.000	0.000	0.000
40	A	685	THR	0	-0.025	-0.027	23.678	0.123	0.123	0.000	0.000	0.000	0.000
41	A	686	ARG	1	0.748	0.864	26.727	9.170	9.170	0.000	0.000	0.000	0.000
42	A	687	VAL	0	0.017	0.007	28.273	0.145	0.145	0.000	0.000	0.000	0.000
43	A	688	LEU	0	-0.061	-0.021	30.595	0.087	0.087	0.000	0.000	0.000	0.000
44	A	689	LEU	0	-0.033	-0.006	34.275	0.000	0.000	0.000	0.000	0.000	0.000
45	A	690	GLN	0	0.009	0.005	37.109	0.076	0.076	0.000	0.000	0.000	0.000
46	A	691	GLY	0	0.002	-0.014	40.654	0.088	0.088	0.000	0.000	0.000	0.000
47	A	692	ASN	0	-0.041	-0.009	42.899	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	693	GLU	-1	-0.947	-0.985	39.726	-7.380	-7.380	0.000	0.000	0.000	0.000
49	A	694	ASP	-1	-0.781	-0.855	36.888	-8.721	-8.721	0.000	0.000	0.000	0.000
50	A	695	TYR	0	-0.025	-0.034	29.989	-0.387	-0.387	0.000	0.000	0.000	0.000
51	A	696	ILE	0	0.058	0.024	30.806	0.169	0.169	0.000	0.000	0.000	0.000
52	A	697	ASN	0	-0.046	-0.029	26.346	-0.557	-0.557	0.000	0.000	0.000	0.000
53	A	698	ALA	0	0.015	0.012	26.497	-0.218	-0.218	0.000	0.000	0.000	0.000
54	A	699	SER	0	-0.008	-0.006	23.252	0.090	0.090	0.000	0.000	0.000	0.000
55	A	700	TYR	0	0.008	0.006	24.515	-0.245	-0.245	0.000	0.000	0.000	0.000
56	A	701	VAL	0	-0.058	-0.036	18.415	-0.458	-0.458	0.000	0.000	0.000	0.000
57	A	702	ASN	0	0.014	0.002	21.387	0.501	0.501	0.000	0.000	0.000	0.000
58	A	703	MET	0	0.010	0.012	14.519	-0.584	-0.584	0.000	0.000	0.000	0.000
59	A	704	GLU	-1	-0.824	-0.905	18.932	-13.895	-13.895	0.000	0.000	0.000	0.000
60	A	705	ILE	0	0.002	0.003	17.299	-0.917	-0.917	0.000	0.000	0.000	0.000
61	A	706	PRO	0	0.032	0.011	19.680	0.550	0.550	0.000	0.000	0.000	0.000
62	A	707	ALA	0	-0.031	-0.020	19.575	0.496	0.496	0.000	0.000	0.000	0.000
63	A	708	ALA	0	0.011	0.003	20.784	0.067	0.067	0.000	0.000	0.000	0.000
64	A	709	ASN	0	-0.090	-0.037	22.687	0.382	0.382	0.000	0.000	0.000	0.000
65	A	710	LEU	0	0.049	0.036	21.012	0.374	0.374	0.000	0.000	0.000	0.000
66	A	711	VAL	0	-0.022	-0.024	22.286	-0.462	-0.462	0.000	0.000	0.000	0.000
67	A	712	ASN	0	0.038	0.013	18.672	0.951	0.951	0.000	0.000	0.000	0.000
68	A	713	LYS	1	0.882	0.945	21.308	10.267	10.267	0.000	0.000	0.000	0.000
69	A	714	TYR	0	-0.026	-0.043	18.978	-0.112	-0.112	0.000	0.000	0.000	0.000
70	A	715	ILE	0	0.002	0.005	23.474	0.132	0.132	0.000	0.000	0.000	0.000
71	A	716	ALA	0	0.002	0.021	21.039	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	717	THR	0	-0.028	-0.046	22.997	0.313	0.313	0.000	0.000	0.000	0.000
73	A	718	GLN	0	-0.026	-0.010	24.256	-0.636	-0.636	0.000	0.000	0.000	0.000
74	A	719	GLY	0	0.079	0.033	25.939	0.254	0.254	0.000	0.000	0.000	0.000
75	A	720	PRO	0	0.016	0.015	27.794	0.067	0.067	0.000	0.000	0.000	0.000
76	A	721	LEU	0	0.017	0.007	31.299	0.001	0.001	0.000	0.000	0.000	0.000
77	A	722	PRO	0	0.020	0.004	33.802	0.082	0.082	0.000	0.000	0.000	0.000
78	A	723	HIS	0	-0.032	-0.018	35.750	0.150	0.150	0.000	0.000	0.000	0.000
79	A	724	THR	0	0.027	0.013	33.298	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	725	CYS	0	-0.070	-0.014	35.188	-0.191	-0.191	0.000	0.000	0.000	0.000
81	A	726	ALA	0	0.038	0.018	36.358	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	727	GLN	0	-0.007	-0.004	35.329	-0.117	-0.117	0.000	0.000	0.000	0.000
83	A	728	PHE	0	-0.011	-0.011	29.167	-0.114	-0.114	0.000	0.000	0.000	0.000
84	A	729	TRP	0	0.029	-0.012	33.949	-0.141	-0.141	0.000	0.000	0.000	0.000
85	A	730	GLN	0	0.033	0.030	36.555	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	731	VAL	0	-0.020	-0.006	30.709	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	732	VAL	0	-0.013	-0.013	32.179	-0.067	-0.067	0.000	0.000	0.000	0.000
88	A	733	TRP	0	-0.016	0.004	34.188	0.029	0.029	0.000	0.000	0.000	0.000
89	A	734	ASP	-1	-0.890	-0.966	36.669	-7.816	-7.816	0.000	0.000	0.000	0.000
90	A	735	GLN	0	-0.089	-0.044	31.951	-0.070	-0.070	0.000	0.000	0.000	0.000
91	A	736	LYS	1	0.874	0.962	34.172	7.502	7.502	0.000	0.000	0.000	0.000
92	A	737	LEU	0	-0.042	-0.009	29.406	-0.084	-0.084	0.000	0.000	0.000	0.000
93	A	738	SER	0	0.014	-0.013	31.806	0.135	0.135	0.000	0.000	0.000	0.000
94	A	739	LEU	0	0.006	0.011	26.376	0.005	0.005	0.000	0.000	0.000	0.000
95	A	740	ILE	0	-0.040	-0.027	28.120	-0.237	-0.237	0.000	0.000	0.000	0.000
96	A	741	VAL	0	0.011	0.008	22.396	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	742	MET	0	-0.031	0.005	24.415	-0.294	-0.294	0.000	0.000	0.000	0.000
98	A	743	LEU	0	-0.038	-0.024	19.000	-0.179	-0.179	0.000	0.000	0.000	0.000
99	A	744	THR	0	-0.034	-0.050	21.829	-0.448	-0.448	0.000	0.000	0.000	0.000
100	A	745	THR	0	0.093	0.045	24.503	0.261	0.261	0.000	0.000	0.000	0.000
101	A	746	LEU	0	0.019	0.018	27.806	-0.195	-0.195	0.000	0.000	0.000	0.000
102	A	747	THR	0	-0.016	-0.016	29.661	0.072	0.072	0.000	0.000	0.000	0.000
103	A	748	GLU	-1	-0.714	-0.784	23.232	-12.577	-12.577	0.000	0.000	0.000	0.000
104	A	749	ARG	1	0.838	0.903	21.644	12.645	12.645	0.000	0.000	0.000	0.000
105	A	750	GLY	0	0.007	0.011	28.411	0.037	0.037	0.000	0.000	0.000	0.000
106	A	751	ARG	1	0.850	0.925	27.518	10.236	10.236	0.000	0.000	0.000	0.000
107	A	752	THR	0	0.044	0.011	28.766	-0.227	-0.227	0.000	0.000	0.000	0.000
108	A	753	LYS	1	0.843	0.941	23.404	11.900	11.900	0.000	0.000	0.000	0.000
109	A	754	CYS	0	-0.034	-0.024	27.476	-0.283	-0.283	0.000	0.000	0.000	0.000
110	A	755	HIS	0	0.000	0.009	29.766	0.053	0.053	0.000	0.000	0.000	0.000
111	A	756	GLN	0	-0.005	-0.002	33.004	-0.301	-0.301	0.000	0.000	0.000	0.000
112	A	757	TYR	0	-0.018	-0.045	29.363	0.291	0.291	0.000	0.000	0.000	0.000
113	A	758	TRP	0	0.066	0.025	31.469	-0.105	-0.105	0.000	0.000	0.000	0.000
114	A	759	PRO	0	-0.030	-0.006	37.216	-0.047	-0.047	0.000	0.000	0.000	0.000
115	A	760	ASP	-1	-0.818	-0.905	38.099	-8.049	-8.049	0.000	0.000	0.000	0.000
116	A	761	PRO	0	0.020	0.010	39.498	0.203	0.203	0.000	0.000	0.000	0.000
117	A	762	PRO	0	-0.074	-0.037	42.761	0.024	0.024	0.000	0.000	0.000	0.000
118	A	763	ASP	-1	-0.909	-0.948	43.811	-6.603	-6.603	0.000	0.000	0.000	0.000
119	A	764	VAL	0	-0.037	-0.037	44.162	-0.080	-0.080	0.000	0.000	0.000	0.000
120	A	765	MET	0	-0.048	-0.002	39.103	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	766	ASN	0	-0.002	0.005	43.467	0.078	0.078	0.000	0.000	0.000	0.000
122	A	767	HIS	0	-0.013	-0.016	39.361	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	768	GLY	0	0.002	-0.015	41.865	-0.050	-0.050	0.000	0.000	0.000	0.000
124	A	769	GLY	0	-0.005	0.019	42.923	0.034	0.034	0.000	0.000	0.000	0.000
125	A	770	PHE	0	0.020	0.024	40.520	0.087	0.087	0.000	0.000	0.000	0.000
126	A	771	HIS	0	-0.023	-0.023	43.262	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	772	ILE	0	-0.016	-0.009	38.701	-0.087	-0.087	0.000	0.000	0.000	0.000
128	A	773	GLN	0	0.057	0.017	41.857	0.136	0.136	0.000	0.000	0.000	0.000
129	A	774	CYS	0	-0.025	-0.001	38.423	-0.227	-0.227	0.000	0.000	0.000	0.000
130	A	775	GLN	0	0.010	0.005	40.395	0.182	0.182	0.000	0.000	0.000	0.000
131	A	776	SER	0	-0.039	-0.021	37.922	0.139	0.139	0.000	0.000	0.000	0.000
132	A	777	GLU	-1	-0.820	-0.915	35.740	-8.345	-8.345	0.000	0.000	0.000	0.000
133	A	778	ASP	-1	-0.904	-0.933	34.902	-7.908	-7.908	0.000	0.000	0.000	0.000
134	A	779	CYS	0	-0.054	-0.031	32.330	-0.301	-0.301	0.000	0.000	0.000	0.000
135	A	780	THR	0	0.007	-0.001	27.624	0.100	0.100	0.000	0.000	0.000	0.000
136	A	781	ILE	0	0.004	0.000	26.634	0.145	0.145	0.000	0.000	0.000	0.000
137	A	782	ALA	0	0.008	0.009	23.713	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	783	TYR	0	-0.018	-0.026	24.870	-0.447	-0.447	0.000	0.000	0.000	0.000
139	A	784	VAL	0	0.006	0.015	27.351	0.275	0.275	0.000	0.000	0.000	0.000
140	A	785	SER	0	-0.010	-0.016	29.646	-0.329	-0.329	0.000	0.000	0.000	0.000
141	A	786	ARG	1	0.848	0.898	31.817	9.163	9.163	0.000	0.000	0.000	0.000
142	A	787	GLU	-1	-0.814	-0.867	34.519	-8.699	-8.699	0.000	0.000	0.000	0.000
143	A	788	MET	0	-0.056	-0.028	35.080	0.142	0.142	0.000	0.000	0.000	0.000
144	A	789	LEU	0	-0.013	0.006	38.095	-0.058	-0.058	0.000	0.000	0.000	0.000
145	A	790	VAL	0	-0.012	-0.009	37.966	0.019	0.019	0.000	0.000	0.000	0.000
146	A	791	THR	0	0.047	0.015	41.337	0.093	0.093	0.000	0.000	0.000	0.000
147	A	792	ASN	0	-0.010	0.005	44.343	0.064	0.064	0.000	0.000	0.000	0.000
148	A	793	THR	0	-0.038	-0.055	45.686	0.174	0.174	0.000	0.000	0.000	0.000
149	A	794	GLN	0	-0.046	-0.023	47.974	0.218	0.218	0.000	0.000	0.000	0.000
150	A	795	THR	0	-0.038	-0.025	47.229	0.095	0.095	0.000	0.000	0.000	0.000
151	A	796	GLY	0	-0.004	0.007	49.493	0.096	0.096	0.000	0.000	0.000	0.000
152	A	797	GLU	-1	-0.944	-0.968	43.592	-7.049	-7.049	0.000	0.000	0.000	0.000
153	A	798	GLU	-1	-0.919	-0.965	44.493	-6.656	-6.656	0.000	0.000	0.000	0.000
154	A	799	HIS	0	-0.051	-0.043	35.617	0.168	0.168	0.000	0.000	0.000	0.000
155	A	800	THR	0	0.004	0.009	38.036	0.099	0.099	0.000	0.000	0.000	0.000
156	A	801	VAL	0	-0.059	-0.039	32.919	-0.161	-0.161	0.000	0.000	0.000	0.000
157	A	802	THR	0	0.038	0.013	31.092	0.043	0.043	0.000	0.000	0.000	0.000
158	A	803	HIS	0	-0.067	-0.046	30.538	-0.224	-0.224	0.000	0.000	0.000	0.000
159	A	804	LEU	0	0.021	0.019	26.141	0.036	0.036	0.000	0.000	0.000	0.000
160	A	805	GLN	0	-0.014	-0.026	26.815	0.046	0.046	0.000	0.000	0.000	0.000
161	A	806	TYR	0	-0.012	-0.005	20.548	0.044	0.044	0.000	0.000	0.000	0.000
162	A	807	VAL	0	-0.042	-0.036	24.556	-0.050	-0.050	0.000	0.000	0.000	0.000
163	A	808	ALA	0	0.013	0.029	23.317	0.073	0.073	0.000	0.000	0.000	0.000
164	A	809	TRP	0	-0.063	-0.040	13.869	-0.789	-0.789	0.000	0.000	0.000	0.000
165	A	810	PRO	0	0.024	0.028	18.706	0.532	0.532	0.000	0.000	0.000	0.000
166	A	811	ASP	-1	-0.796	-0.917	20.388	-11.766	-11.766	0.000	0.000	0.000	0.000
167	A	812	HIS	0	-0.061	-0.038	19.927	-0.383	-0.383	0.000	0.000	0.000	0.000
168	A	813	GLY	0	0.001	0.010	15.547	-0.095	-0.095	0.000	0.000	0.000	0.000
169	A	814	VAL	0	-0.027	-0.012	12.032	-0.178	-0.178	0.000	0.000	0.000	0.000
170	A	815	PRO	0	0.034	0.009	15.311	0.374	0.374	0.000	0.000	0.000	0.000
171	A	816	ASP	-1	-0.924	-0.955	15.461	-15.960	-15.960	0.000	0.000	0.000	0.000
172	A	817	ASP	-1	-0.815	-0.896	16.243	-15.216	-15.216	0.000	0.000	0.000	0.000
173	A	818	SER	0	-0.037	-0.023	13.307	0.506	0.506	0.000	0.000	0.000	0.000
174	A	819	SER	0	0.012	-0.010	15.902	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	820	ASP	-1	-0.799	-0.902	18.973	-12.090	-12.090	0.000	0.000	0.000	0.000
176	A	821	PHE	0	-0.070	-0.045	15.324	0.062	0.062	0.000	0.000	0.000	0.000
177	A	822	LEU	0	0.018	0.001	13.959	-0.186	-0.186	0.000	0.000	0.000	0.000
178	A	823	GLU	-1	-0.901	-0.939	17.964	-11.305	-11.305	0.000	0.000	0.000	0.000
179	A	824	PHE	0	-0.010	-0.007	20.899	0.152	0.152	0.000	0.000	0.000	0.000
180	A	825	VAL	0	-0.032	-0.024	16.644	0.198	0.198	0.000	0.000	0.000	0.000
181	A	826	ASN	0	0.024	-0.015	18.973	0.256	0.256	0.000	0.000	0.000	0.000
182	A	827	TYR	0	0.002	0.027	21.924	0.438	0.438	0.000	0.000	0.000	0.000
183	A	828	VAL	0	0.009	0.004	21.998	0.326	0.326	0.000	0.000	0.000	0.000
184	A	829	ARG	1	0.811	0.883	19.246	13.779	13.779	0.000	0.000	0.000	0.000
185	A	830	SER	0	-0.093	-0.059	23.538	0.401	0.401	0.000	0.000	0.000	0.000
186	A	831	LEU	0	0.023	0.013	26.798	0.387	0.387	0.000	0.000	0.000	0.000
187	A	832	ARG	1	0.776	0.869	21.797	12.635	12.635	0.000	0.000	0.000	0.000
188	A	833	VAL	0	0.053	0.032	27.253	0.118	0.118	0.000	0.000	0.000	0.000
189	A	834	ASP	-1	-0.913	-0.963	29.175	-9.407	-9.407	0.000	0.000	0.000	0.000
190	A	835	SER	0	-0.054	-0.042	27.688	-0.492	-0.492	0.000	0.000	0.000	0.000
191	A	836	GLU	-1	-0.799	-0.854	28.728	-9.357	-9.357	0.000	0.000	0.000	0.000
192	A	837	PRO	0	-0.094	-0.058	26.270	-0.432	-0.432	0.000	0.000	0.000	0.000
193	A	838	VAL	0	0.092	0.057	24.004	0.233	0.233	0.000	0.000	0.000	0.000
194	A	839	LEU	0	-0.024	-0.002	24.924	-0.421	-0.421	0.000	0.000	0.000	0.000
195	A	840	VAL	0	-0.001	-0.008	20.309	-0.101	-0.101	0.000	0.000	0.000	0.000
196	A	841	HIS	0	0.029	0.018	23.099	0.226	0.226	0.000	0.000	0.000	0.000
197	A	842	CYS	-1	-0.844	-0.790	20.119	-14.481	-14.481	0.000	0.000	0.000	0.000
198	A	843	SER	0	0.028	0.015	22.166	0.366	0.366	0.000	0.000	0.000	0.000
199	A	844	ALA	0	-0.014	-0.024	20.977	0.463	0.463	0.000	0.000	0.000	0.000
200	A	845	GLY	0	0.104	0.042	21.581	0.090	0.090	0.000	0.000	0.000	0.000
201	A	846	ILE	0	-0.030	-0.044	17.172	-0.253	-0.253	0.000	0.000	0.000	0.000
202	A	847	GLY	0	0.026	0.014	15.160	-1.074	-1.074	0.000	0.000	0.000	0.000
203	A	848	ARG	1	0.797	0.860	14.803	13.018	13.018	0.000	0.000	0.000	0.000
204	A	849	THR	0	0.051	-0.052	16.579	-0.053	-0.053	0.000	0.000	0.000	0.000
205	A	850	GLY	0	0.030	0.010	14.272	0.028	0.028	0.000	0.000	0.000	0.000
206	A	851	VAL	0	-0.034	-0.008	11.546	-1.133	-1.133	0.000	0.000	0.000	0.000
207	A	852	LEU	0	0.038	0.027	13.320	-0.500	-0.500	0.000	0.000	0.000	0.000
208	A	853	VAL	0	0.034	0.021	15.407	-0.081	-0.081	0.000	0.000	0.000	0.000
209	A	854	THR	0	-0.050	-0.038	9.068	-0.697	-0.697	0.000	0.000	0.000	0.000
210	A	855	MET	0	0.000	0.011	11.478	-1.143	-1.143	0.000	0.000	0.000	0.000
211	A	856	GLU	-1	-0.694	-0.790	13.599	-13.357	-13.357	0.000	0.000	0.000	0.000
212	A	857	THR	0	-0.052	-0.037	13.615	0.580	0.580	0.000	0.000	0.000	0.000
213	A	858	ALA	0	0.015	-0.003	11.027	0.120	0.120	0.000	0.000	0.000	0.000
214	A	859	MET	0	0.002	0.034	12.979	0.376	0.376	0.000	0.000	0.000	0.000
215	A	860	CYS	0	-0.055	0.008	16.183	0.901	0.901	0.000	0.000	0.000	0.000
216	A	861	LEU	0	-0.050	-0.025	12.771	0.435	0.435	0.000	0.000	0.000	0.000
217	A	862	THR	0	0.028	-0.005	14.290	0.122	0.122	0.000	0.000	0.000	0.000
218	A	863	GLU	-1	-0.805	-0.873	16.235	-12.233	-12.233	0.000	0.000	0.000	0.000
219	A	864	ARG	1	0.807	0.889	19.103	13.540	13.540	0.000	0.000	0.000	0.000
220	A	865	ASN	0	-0.032	-0.004	17.708	-0.176	-0.176	0.000	0.000	0.000	0.000
221	A	866	LEU	0	-0.031	-0.003	16.319	-0.141	-0.141	0.000	0.000	0.000	0.000
222	A	867	PRO	0	-0.013	-0.006	11.691	-0.847	-0.847	0.000	0.000	0.000	0.000
223	A	868	ILE	0	0.039	0.014	8.664	0.050	0.050	0.000	0.000	0.000	0.000
224	A	869	TYR	0	0.030	0.015	6.717	-3.515	-3.515	0.000	0.000	0.000	0.000
227	A	872	ASP	-1	-0.778	-0.881	6.618	-25.863	-25.863	0.000	0.000	0.000	0.000
228	A	873	ILE	0	0.014	0.017	9.422	2.135	2.135	0.000	0.000	0.000	0.000
229	A	874	VAL	0	0.038	0.009	8.241	1.660	1.660	0.000	0.000	0.000	0.000
230	A	875	ARG	1	0.804	0.897	9.569	28.459	28.459	0.000	0.000	0.000	0.000
231	A	876	LYS	1	0.843	0.918	12.425	17.088	17.088	0.000	0.000	0.000	0.000
232	A	877	MET	0	0.037	0.035	11.936	1.719	1.719	0.000	0.000	0.000	0.000
233	A	878	ARG	1	0.827	0.915	10.959	25.664	25.664	0.000	0.000	0.000	0.000
234	A	879	ASP	-1	-0.816	-0.868	16.092	-16.739	-16.739	0.000	0.000	0.000	0.000
235	A	880	GLN	0	-0.070	-0.041	18.318	1.580	1.580	0.000	0.000	0.000	0.000
236	A	881	ARG	1	0.866	0.923	19.088	14.011	14.011	0.000	0.000	0.000	0.000
237	A	882	ALA	0	0.003	0.011	18.264	-0.936	-0.936	0.000	0.000	0.000	0.000
238	A	883	MET	0	-0.043	-0.015	15.950	0.445	0.445	0.000	0.000	0.000	0.000
239	A	884	MET	0	-0.022	0.023	15.094	-0.340	-0.340	0.000	0.000	0.000	0.000
240	A	885	VAL	0	0.009	0.020	8.897	-1.603	-1.603	0.000	0.000	0.000	0.000
241	A	886	GLN	0	0.028	0.027	11.887	-0.913	-0.913	0.000	0.000	0.000	0.000
242	A	887	THR	0	-0.016	-0.027	11.579	-0.133	-0.133	0.000	0.000	0.000	0.000
243	A	888	SER	0	0.055	0.029	7.451	-0.236	-0.236	0.000	0.000	0.000	0.000
244	A	889	SER	0	-0.004	0.004	7.223	-2.136	-2.136	0.000	0.000	0.000	0.000
245	A	890	GLN	0	0.072	0.034	9.487	-0.504	-0.504	0.000	0.000	0.000	0.000
247	A	892	LYS	1	0.896	0.956	4.949	24.065	24.065	0.000	0.000	0.000	0.000
248	A	893	PHE	0	0.048	0.029	5.934	-0.656	-0.656	0.000	0.000	0.000	0.000
249	A	894	VAL	0	0.021	0.007	6.975	0.757	0.757	0.000	0.000	0.000	0.000
252	A	897	ALA	0	0.008	0.008	7.819	1.675	1.675	0.000	0.000	0.000	0.000
253	A	898	ILE	0	-0.044	-0.036	7.487	0.919	0.919	0.000	0.000	0.000	0.000
254	A	899	LEU	0	-0.048	-0.017	5.848	0.018	0.018	0.000	0.000	0.000	0.000
255	A	900	ARG	1	0.838	0.888	9.424	17.181	17.181	0.000	0.000	0.000	0.000
256	A	901	VAL	0	-0.002	-0.005	12.559	0.813	0.813	0.000	0.000	0.000	0.000
257	A	902	TYR	0	-0.096	-0.036	11.974	0.638	0.638	0.000	0.000	0.000	0.000
258	A	903	GLU	-1	-1.017	-1.019	11.445	-21.104	-21.104	0.000	0.000	0.000	0.000
259	A	904	GLU	-2	-1.823	-1.854	15.307	-28.764	-28.764	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:646:VAL)