FMO DATABASE

FMODB ID: 3KM2L

Calculation Name: 1D5R-A-Xray547

Preferred Name: Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN

Target Type: SINGLE PROTEIN

Ligand Name: l(+)-tartaric acid

Ligand 3-letter code: TLA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1D5R

Chain ID: A

ChEMBL ID: CHEMBL2052032

UniProt ID: P60484

Base Structure: X-ray

Registration Date: 2025-09-02

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	315
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5096015.34192
FMO2-HF: Nuclear repulsion	4964189.668461
FMO2-HF: Total energy	-131825.673459
FMO2-MP2: Total energy	-132207.203298

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:14:ARG)

Summations of interaction energy for fragment #1(A:14: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.
-27.633	-25.02	21.075	-12.755	-10.932	-0.126

Interaction energy analysis for fragmet #1(A:14:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.755 / q_NPA : 1.874

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	16	TYR	0	-0.035	-0.049	2.938	-15.817	-13.011	0.079	-1.628	-1.257	-0.009
144	A	157	GLU	-1	-0.930	-0.958	3.334	-97.377	-96.530	0.013	-0.359	-0.500	-0.002
145	A	158	VAL	0	-0.044	-0.004	1.820	-54.644	-56.101	12.289	-6.095	-4.736	-0.073
146	A	159	ARG	1	0.781	0.855	3.254	41.341	42.205	0.020	-0.666	-0.219	-0.006
147	A	160	THR	0	-0.043	-0.036	3.859	6.130	6.554	0.002	-0.214	-0.211	-0.001
148	A	161	ARG	1	0.948	0.966	2.063	41.428	40.437	8.670	-4.075	-3.604	-0.035
149	A	162	ASP	-1	-0.839	-0.926	3.125	-61.713	-61.735	0.003	0.295	-0.277	0.000
150	A	163	LYS	1	0.912	0.964	4.206	78.538	78.680	-0.001	-0.013	-0.128	0.000
4	A	17	GLN	0	-0.076	-0.023	5.786	5.014	5.014	0.000	0.000	0.000	0.000
5	A	18	GLU	-1	-0.823	-0.909	9.425	-45.465	-45.465	0.000	0.000	0.000	0.000
6	A	19	ASP	-1	-0.831	-0.919	11.450	-45.753	-45.753	0.000	0.000	0.000	0.000
7	A	20	GLY	0	-0.017	-0.001	13.276	0.934	0.934	0.000	0.000	0.000	0.000
8	A	21	PHE	0	-0.044	-0.035	15.377	2.553	2.553	0.000	0.000	0.000	0.000
9	A	22	ASP	-1	-0.864	-0.926	15.279	-36.830	-36.830	0.000	0.000	0.000	0.000
10	A	23	LEU	0	-0.010	0.006	14.502	1.660	1.660	0.000	0.000	0.000	0.000
11	A	24	ASP	-1	-0.800	-0.882	11.082	-48.030	-48.030	0.000	0.000	0.000	0.000
12	A	25	LEU	0	-0.031	-0.011	11.897	1.827	1.827	0.000	0.000	0.000	0.000
13	A	26	THR	0	-0.062	-0.048	6.160	-7.481	-7.481	0.000	0.000	0.000	0.000
14	A	27	TYR	0	-0.015	-0.005	9.522	-0.163	-0.163	0.000	0.000	0.000	0.000
15	A	28	ILE	0	-0.092	-0.056	7.960	-7.145	-7.145	0.000	0.000	0.000	0.000
16	A	29	TYR	0	0.024	0.001	9.330	-2.568	-2.568	0.000	0.000	0.000	0.000
17	A	30	PRO	0	-0.010	-0.010	11.935	-0.082	-0.082	0.000	0.000	0.000	0.000
18	A	31	ASN	0	0.098	0.057	14.094	-1.060	-1.060	0.000	0.000	0.000	0.000
19	A	32	ILE	0	-0.005	0.011	13.456	1.116	1.116	0.000	0.000	0.000	0.000
20	A	33	ILE	0	0.035	0.013	12.459	-4.261	-4.261	0.000	0.000	0.000	0.000
21	A	34	ALA	0	-0.011	0.000	10.231	2.338	2.338	0.000	0.000	0.000	0.000
22	A	35	MET	0	-0.023	-0.020	11.803	-2.311	-2.311	0.000	0.000	0.000	0.000
23	A	36	GLY	0	0.006	-0.003	13.801	1.155	1.155	0.000	0.000	0.000	0.000
24	A	37	PHE	0	-0.055	-0.034	15.568	0.629	0.629	0.000	0.000	0.000	0.000
25	A	38	PRO	0	0.019	0.011	19.406	-0.168	-0.168	0.000	0.000	0.000	0.000
26	A	39	ALA	0	-0.008	0.002	21.555	1.167	1.167	0.000	0.000	0.000	0.000
27	A	40	GLU	-1	-0.838	-0.919	23.797	-20.078	-20.078	0.000	0.000	0.000	0.000
28	A	41	ARG	1	0.908	0.948	27.296	19.527	19.527	0.000	0.000	0.000	0.000
29	A	42	LEU	0	-0.024	0.002	22.810	-0.074	-0.074	0.000	0.000	0.000	0.000
30	A	43	GLU	-1	-0.842	-0.939	23.815	-19.164	-19.164	0.000	0.000	0.000	0.000
31	A	44	GLY	0	-0.002	-0.003	23.383	-0.579	-0.579	0.000	0.000	0.000	0.000
32	A	45	VAL	0	-0.052	-0.034	17.855	-0.900	-0.900	0.000	0.000	0.000	0.000
33	A	46	TYR	0	-0.064	-0.025	18.413	-1.804	-1.804	0.000	0.000	0.000	0.000
34	A	47	ARG	1	0.953	0.968	16.508	29.735	29.735	0.000	0.000	0.000	0.000
35	A	48	ASN	0	0.049	0.037	15.224	0.010	0.010	0.000	0.000	0.000	0.000
36	A	49	ASN	0	0.064	0.037	19.098	0.394	0.394	0.000	0.000	0.000	0.000
37	A	50	ILE	0	-0.005	0.000	22.201	-0.705	-0.705	0.000	0.000	0.000	0.000
38	A	51	ASP	-1	-0.810	-0.902	24.057	-21.552	-21.552	0.000	0.000	0.000	0.000
39	A	52	ASP	-1	-0.860	-0.923	21.454	-25.091	-25.091	0.000	0.000	0.000	0.000
40	A	53	VAL	0	-0.020	-0.015	18.722	-1.107	-1.107	0.000	0.000	0.000	0.000
41	A	54	VAL	0	0.016	0.022	20.951	-0.573	-0.573	0.000	0.000	0.000	0.000
42	A	55	ARG	1	0.919	0.954	23.800	22.695	22.695	0.000	0.000	0.000	0.000
43	A	56	PHE	0	-0.039	0.001	15.429	-0.289	-0.289	0.000	0.000	0.000	0.000
44	A	57	LEU	0	-0.040	-0.017	18.930	-0.720	-0.720	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.788	-0.876	21.791	-22.846	-22.846	0.000	0.000	0.000	0.000
46	A	59	SER	0	-0.117	-0.081	22.569	0.138	0.138	0.000	0.000	0.000	0.000
47	A	60	LYS	1	0.798	0.904	15.293	37.095	37.095	0.000	0.000	0.000	0.000
48	A	61	HIS	0	-0.001	0.014	17.777	-1.962	-1.962	0.000	0.000	0.000	0.000
49	A	62	LYS	1	0.956	0.980	22.640	22.515	22.515	0.000	0.000	0.000	0.000
50	A	63	ASN	0	-0.010	-0.006	26.493	0.417	0.417	0.000	0.000	0.000	0.000
51	A	64	HIS	0	0.098	0.049	23.877	0.083	0.083	0.000	0.000	0.000	0.000
52	A	65	TYR	0	-0.053	-0.053	21.560	-1.072	-1.072	0.000	0.000	0.000	0.000
53	A	66	LYS	1	0.869	0.954	22.111	23.964	23.964	0.000	0.000	0.000	0.000
54	A	67	ILE	0	-0.022	-0.008	20.846	-1.565	-1.565	0.000	0.000	0.000	0.000
55	A	68	TYR	0	-0.012	-0.030	19.986	0.809	0.809	0.000	0.000	0.000	0.000
56	A	69	ASN	0	0.053	0.031	20.329	-2.103	-2.103	0.000	0.000	0.000	0.000
57	A	70	LEU	0	0.003	0.001	17.964	0.747	0.747	0.000	0.000	0.000	0.000
58	A	71	CYS	0	-0.132	-0.069	21.831	-0.318	-0.318	0.000	0.000	0.000	0.000
59	A	72	ALA	0	0.028	0.015	23.524	0.649	0.649	0.000	0.000	0.000	0.000
60	A	73	GLU	-1	-0.869	-0.916	24.754	-22.022	-22.022	0.000	0.000	0.000	0.000
61	A	74	ARG	1	0.851	0.923	25.448	21.567	21.567	0.000	0.000	0.000	0.000
62	A	75	HIS	0	0.001	-0.017	26.137	-0.887	-0.887	0.000	0.000	0.000	0.000
63	A	76	TYR	0	-0.002	-0.022	23.110	-0.088	-0.088	0.000	0.000	0.000	0.000
64	A	77	ASP	-1	-0.860	-0.921	28.535	-17.784	-17.784	0.000	0.000	0.000	0.000
65	A	78	THR	0	-0.074	-0.064	27.994	-0.267	-0.267	0.000	0.000	0.000	0.000
66	A	79	ALA	0	-0.002	0.009	29.809	-0.255	-0.255	0.000	0.000	0.000	0.000
67	A	80	LYS	1	0.859	0.912	27.603	20.324	20.324	0.000	0.000	0.000	0.000
68	A	81	PHE	0	-0.007	-0.003	22.302	-0.702	-0.702	0.000	0.000	0.000	0.000
69	A	82	ASN	0	0.006	0.022	27.654	1.138	1.138	0.000	0.000	0.000	0.000
70	A	83	CYS	0	-0.026	-0.008	25.896	-0.374	-0.374	0.000	0.000	0.000	0.000
71	A	84	ARG	1	0.940	0.968	27.938	20.078	20.078	0.000	0.000	0.000	0.000
72	A	85	VAL	0	0.066	0.035	24.977	-0.926	-0.926	0.000	0.000	0.000	0.000
73	A	86	ALA	0	-0.025	-0.002	24.868	1.048	1.048	0.000	0.000	0.000	0.000
74	A	87	GLN	0	-0.009	-0.007	25.086	-0.674	-0.674	0.000	0.000	0.000	0.000
75	A	88	TYR	0	0.021	-0.009	23.490	0.567	0.567	0.000	0.000	0.000	0.000
76	A	89	PRO	0	0.006	0.016	23.852	-0.991	-0.991	0.000	0.000	0.000	0.000
77	A	90	PHE	0	0.003	-0.009	19.571	0.288	0.288	0.000	0.000	0.000	0.000
78	A	91	GLU	-1	-0.786	-0.889	23.963	-21.034	-21.034	0.000	0.000	0.000	0.000
79	A	92	ASP	-1	-0.807	-0.901	20.483	-27.855	-27.855	0.000	0.000	0.000	0.000
80	A	93	HIS	0	-0.110	-0.047	18.374	-0.459	-0.459	0.000	0.000	0.000	0.000
81	A	94	ASN	0	-0.027	-0.011	20.743	0.657	0.657	0.000	0.000	0.000	0.000
82	A	95	PRO	0	0.015	0.015	21.404	-1.473	-1.473	0.000	0.000	0.000	0.000
83	A	96	PRO	0	0.005	0.014	21.165	0.655	0.655	0.000	0.000	0.000	0.000
84	A	97	GLN	0	0.023	-0.001	24.145	0.181	0.181	0.000	0.000	0.000	0.000
85	A	98	LEU	0	-0.007	-0.010	26.499	-0.653	-0.653	0.000	0.000	0.000	0.000
86	A	99	GLU	-1	-0.914	-0.975	27.142	-18.416	-18.416	0.000	0.000	0.000	0.000
87	A	100	LEU	0	-0.054	-0.009	24.042	0.102	0.102	0.000	0.000	0.000	0.000
88	A	101	ILE	0	-0.022	-0.020	22.082	-0.541	-0.541	0.000	0.000	0.000	0.000
89	A	102	LYS	1	0.931	0.966	24.266	19.379	19.379	0.000	0.000	0.000	0.000
90	A	103	PRO	0	0.041	0.027	26.413	-0.342	-0.342	0.000	0.000	0.000	0.000
91	A	104	PHE	0	0.001	-0.004	18.854	-0.382	-0.382	0.000	0.000	0.000	0.000
92	A	105	CYS	0	-0.076	-0.044	21.935	-1.095	-1.095	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.836	-0.899	23.168	-20.843	-20.843	0.000	0.000	0.000	0.000
94	A	107	ASP	-1	-0.786	-0.853	25.558	-22.710	-22.710	0.000	0.000	0.000	0.000
95	A	108	LEU	0	-0.028	-0.027	18.188	-0.462	-0.462	0.000	0.000	0.000	0.000
96	A	109	ASP	-1	-0.849	-0.935	22.730	-25.966	-25.966	0.000	0.000	0.000	0.000
97	A	110	GLN	0	-0.084	-0.033	23.919	0.139	0.139	0.000	0.000	0.000	0.000
98	A	111	TRP	0	0.006	-0.002	22.526	0.260	0.260	0.000	0.000	0.000	0.000
99	A	112	LEU	0	-0.096	-0.049	18.852	-0.842	-0.842	0.000	0.000	0.000	0.000
100	A	113	SER	0	-0.129	-0.072	23.186	-0.262	-0.262	0.000	0.000	0.000	0.000
101	A	114	GLU	-1	-0.913	-0.968	24.791	-23.790	-23.790	0.000	0.000	0.000	0.000
102	A	115	ASP	-1	-0.836	-0.886	27.477	-20.675	-20.675	0.000	0.000	0.000	0.000
103	A	116	ASP	-1	-0.934	-0.958	28.946	-19.020	-19.020	0.000	0.000	0.000	0.000
104	A	117	ASN	0	-0.118	-0.085	25.440	-0.115	-0.115	0.000	0.000	0.000	0.000
105	A	118	HIS	0	0.064	0.049	22.088	-1.012	-1.012	0.000	0.000	0.000	0.000
106	A	119	VAL	0	-0.034	-0.027	17.740	-2.012	-2.012	0.000	0.000	0.000	0.000
107	A	120	ALA	0	0.021	0.031	18.534	1.344	1.344	0.000	0.000	0.000	0.000
108	A	121	ALA	0	-0.007	-0.008	16.585	-2.405	-2.405	0.000	0.000	0.000	0.000
109	A	122	ILE	0	-0.010	-0.003	15.702	1.629	1.629	0.000	0.000	0.000	0.000
110	A	123	HIS	0	0.015	0.016	15.511	-1.530	-1.530	0.000	0.000	0.000	0.000
111	A	124	CYS	0	-0.071	-0.034	15.817	0.976	0.976	0.000	0.000	0.000	0.000
112	A	125	LYS	1	0.857	0.915	18.197	25.520	25.520	0.000	0.000	0.000	0.000
113	A	126	ALA	0	0.044	0.010	13.965	0.383	0.383	0.000	0.000	0.000	0.000
114	A	127	GLY	0	0.096	0.066	12.516	-2.555	-2.555	0.000	0.000	0.000	0.000
115	A	128	LYS	1	0.884	0.943	10.637	39.800	39.800	0.000	0.000	0.000	0.000
116	A	129	GLY	0	-0.010	-0.010	12.315	-0.267	-0.267	0.000	0.000	0.000	0.000
117	A	130	ARG	1	0.883	0.930	14.632	26.384	26.384	0.000	0.000	0.000	0.000
118	A	131	THR	0	0.095	0.043	12.993	1.162	1.162	0.000	0.000	0.000	0.000
119	A	132	GLY	0	0.022	0.008	12.535	-0.327	-0.327	0.000	0.000	0.000	0.000
120	A	133	VAL	0	-0.030	-0.025	13.186	0.202	0.202	0.000	0.000	0.000	0.000
121	A	134	MET	0	0.018	0.025	16.643	0.534	0.534	0.000	0.000	0.000	0.000
122	A	135	ILE	0	0.058	0.032	12.402	0.261	0.261	0.000	0.000	0.000	0.000
123	A	136	CYS	0	-0.092	-0.050	12.922	-0.952	-0.952	0.000	0.000	0.000	0.000
124	A	137	ALA	0	0.004	0.004	15.115	0.660	0.660	0.000	0.000	0.000	0.000
125	A	138	TYR	0	0.033	-0.005	17.257	-0.048	-0.048	0.000	0.000	0.000	0.000
126	A	139	LEU	0	-0.050	-0.030	12.184	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	140	LEU	0	-0.080	-0.036	16.819	0.276	0.276	0.000	0.000	0.000	0.000
128	A	141	HIS	0	0.077	0.041	19.596	0.564	0.564	0.000	0.000	0.000	0.000
129	A	142	ARG	1	0.928	0.981	19.718	27.812	27.812	0.000	0.000	0.000	0.000
130	A	143	GLY	0	0.001	0.013	21.313	0.333	0.333	0.000	0.000	0.000	0.000
131	A	144	LYS	1	0.855	0.938	14.234	37.669	37.669	0.000	0.000	0.000	0.000
132	A	145	PHE	0	-0.022	-0.018	11.538	-2.091	-2.091	0.000	0.000	0.000	0.000
133	A	146	LEU	0	0.070	0.032	17.528	1.504	1.504	0.000	0.000	0.000	0.000
134	A	147	LYS	1	0.886	0.943	18.546	29.716	29.716	0.000	0.000	0.000	0.000
135	A	148	ALA	0	0.045	0.022	17.250	-1.607	-1.607	0.000	0.000	0.000	0.000
136	A	149	GLN	0	-0.033	-0.019	15.033	-0.680	-0.680	0.000	0.000	0.000	0.000
137	A	150	GLU	-1	-0.781	-0.887	13.475	-36.349	-36.349	0.000	0.000	0.000	0.000
138	A	151	ALA	0	0.051	0.031	12.147	-3.694	-3.694	0.000	0.000	0.000	0.000
139	A	152	LEU	0	-0.054	-0.047	11.220	-3.038	-3.038	0.000	0.000	0.000	0.000
140	A	153	ASP	-1	-0.881	-0.942	9.679	-47.896	-47.896	0.000	0.000	0.000	0.000
141	A	154	PHE	0	0.049	0.030	7.641	-8.687	-8.687	0.000	0.000	0.000	0.000
142	A	155	TYR	0	0.011	0.013	6.520	-8.582	-8.582	0.000	0.000	0.000	0.000
143	A	156	GLY	0	-0.006	-0.009	6.254	-4.426	-4.426	0.000	0.000	0.000	0.000
151	A	164	LYS	1	0.912	0.967	5.729	54.795	54.795	0.000	0.000	0.000	0.000
152	A	165	GLY	0	0.093	0.035	8.562	2.149	2.149	0.000	0.000	0.000	0.000
153	A	166	VAL	0	0.014	0.023	9.334	3.535	3.535	0.000	0.000	0.000	0.000
154	A	167	THR	0	-0.025	-0.020	11.803	0.003	0.003	0.000	0.000	0.000	0.000
155	A	168	ILE	0	-0.056	-0.007	14.495	1.050	1.050	0.000	0.000	0.000	0.000
156	A	169	PRO	0	0.011	0.022	18.169	-0.542	-0.542	0.000	0.000	0.000	0.000
157	A	170	SER	0	0.034	-0.034	20.254	0.441	0.441	0.000	0.000	0.000	0.000
158	A	171	GLN	0	-0.060	-0.040	17.158	-1.359	-1.359	0.000	0.000	0.000	0.000
159	A	172	ARG	1	0.888	0.943	12.658	38.481	38.481	0.000	0.000	0.000	0.000
160	A	173	ARG	1	0.845	0.921	18.207	23.522	23.522	0.000	0.000	0.000	0.000
161	A	174	TYR	0	-0.004	-0.038	21.609	0.345	0.345	0.000	0.000	0.000	0.000
162	A	175	VAL	0	0.016	0.019	16.783	0.246	0.246	0.000	0.000	0.000	0.000
163	A	176	TYR	0	-0.046	-0.038	17.938	-0.355	-0.355	0.000	0.000	0.000	0.000
164	A	177	TYR	0	-0.002	-0.004	21.793	0.734	0.734	0.000	0.000	0.000	0.000
165	A	178	TYR	0	0.063	0.013	21.972	0.882	0.882	0.000	0.000	0.000	0.000
166	A	179	SER	0	0.020	0.019	21.099	0.634	0.634	0.000	0.000	0.000	0.000
167	A	180	TYR	0	-0.039	-0.013	23.107	0.266	0.266	0.000	0.000	0.000	0.000
168	A	181	LEU	0	0.026	0.015	26.593	0.548	0.548	0.000	0.000	0.000	0.000
169	A	182	LEU	0	0.032	0.023	22.956	0.456	0.456	0.000	0.000	0.000	0.000
170	A	183	LYS	1	0.838	0.905	23.751	24.965	24.965	0.000	0.000	0.000	0.000
171	A	184	ASN	0	-0.067	-0.030	27.751	0.636	0.636	0.000	0.000	0.000	0.000
172	A	185	HIS	0	-0.042	-0.011	30.131	0.572	0.572	0.000	0.000	0.000	0.000
173	A	186	LEU	0	-0.039	-0.012	31.214	0.621	0.621	0.000	0.000	0.000	0.000
174	A	187	ASP	-1	-0.862	-0.922	31.456	-18.546	-18.546	0.000	0.000	0.000	0.000
175	A	188	TYR	0	-0.068	-0.045	31.170	0.131	0.131	0.000	0.000	0.000	0.000
176	A	189	ARG	1	0.969	0.976	33.219	15.589	15.589	0.000	0.000	0.000	0.000
177	A	190	PRO	0	0.012	0.011	36.025	-0.218	-0.218	0.000	0.000	0.000	0.000
178	A	191	VAL	0	0.022	0.016	36.681	0.462	0.462	0.000	0.000	0.000	0.000
179	A	192	ALA	0	0.055	0.039	38.486	-0.245	-0.245	0.000	0.000	0.000	0.000
180	A	193	LEU	0	-0.015	0.003	37.514	0.166	0.166	0.000	0.000	0.000	0.000
181	A	194	LEU	0	0.042	0.030	41.457	0.095	0.095	0.000	0.000	0.000	0.000
182	A	195	PHE	0	-0.041	-0.033	36.580	-0.299	-0.299	0.000	0.000	0.000	0.000
183	A	196	HIS	0	0.057	0.038	41.492	0.210	0.210	0.000	0.000	0.000	0.000
184	A	197	LYS	1	0.835	0.900	41.896	14.107	14.107	0.000	0.000	0.000	0.000
185	A	198	MET	0	-0.043	-0.003	36.425	-0.656	-0.656	0.000	0.000	0.000	0.000
186	A	199	MET	0	0.003	0.013	37.773	0.450	0.450	0.000	0.000	0.000	0.000
187	A	200	PHE	0	-0.053	-0.030	35.185	-0.590	-0.590	0.000	0.000	0.000	0.000
188	A	201	GLU	0	0.017	0.000	34.643	0.337	0.337	0.000	0.000	0.000	0.000
189	A	202	THR	0	0.006	-0.011	33.888	0.163	0.163	0.000	0.000	0.000	0.000
190	A	203	ILE	0	0.013	0.002	36.150	-0.108	-0.108	0.000	0.000	0.000	0.000
191	A	204	PRO	0	-0.052	-0.021	33.296	-0.249	-0.249	0.000	0.000	0.000	0.000
192	A	205	MET	0	-0.064	-0.025	32.818	0.673	0.673	0.000	0.000	0.000	0.000
193	A	206	PHE	0	-0.019	-0.029	30.463	-0.595	-0.595	0.000	0.000	0.000	0.000
194	A	207	SER	0	-0.025	-0.013	35.581	0.053	0.053	0.000	0.000	0.000	0.000
195	A	208	GLY	0	0.045	0.026	39.085	0.140	0.140	0.000	0.000	0.000	0.000
196	A	209	GLY	0	0.018	0.015	38.090	0.197	0.197	0.000	0.000	0.000	0.000
197	A	210	THR	0	-0.044	-0.013	39.076	0.043	0.043	0.000	0.000	0.000	0.000
198	A	211	CYS	0	-0.013	-0.009	36.977	-0.376	-0.376	0.000	0.000	0.000	0.000
199	A	212	ASN	0	-0.003	0.004	39.119	0.420	0.420	0.000	0.000	0.000	0.000
200	A	213	PRO	0	0.004	0.003	37.944	-0.177	-0.177	0.000	0.000	0.000	0.000
201	A	214	GLN	0	-0.034	-0.025	38.153	0.185	0.185	0.000	0.000	0.000	0.000
202	A	215	PHE	0	0.027	0.009	36.354	-0.515	-0.515	0.000	0.000	0.000	0.000
203	A	216	VAL	0	-0.036	-0.020	35.701	0.470	0.470	0.000	0.000	0.000	0.000
204	A	217	VAL	0	0.033	0.019	35.232	-0.553	-0.553	0.000	0.000	0.000	0.000
205	A	218	CYS	0	-0.062	-0.025	33.490	0.436	0.436	0.000	0.000	0.000	0.000
206	A	219	GLN	0	0.118	0.070	34.359	-0.335	-0.335	0.000	0.000	0.000	0.000
207	A	220	LEU	0	0.036	0.017	32.358	0.238	0.238	0.000	0.000	0.000	0.000
208	A	221	LYS	1	0.858	0.909	31.157	18.289	18.289	0.000	0.000	0.000	0.000
209	A	222	VAL	0	0.018	0.024	34.237	0.255	0.255	0.000	0.000	0.000	0.000
210	A	223	LYS	1	0.946	0.958	37.368	14.549	14.549	0.000	0.000	0.000	0.000
211	A	224	ILE	0	0.020	0.004	37.743	0.363	0.363	0.000	0.000	0.000	0.000
212	A	225	TYR	0	0.041	0.023	39.835	0.286	0.286	0.000	0.000	0.000	0.000
213	A	226	SER	0	-0.018	-0.021	39.691	-0.576	-0.576	0.000	0.000	0.000	0.000
214	A	227	SER	0	0.007	0.023	40.991	0.187	0.187	0.000	0.000	0.000	0.000
215	A	228	ASN	0	0.040	0.017	42.927	-0.109	-0.109	0.000	0.000	0.000	0.000
216	A	229	SER	0	-0.041	-0.034	42.957	-0.455	-0.455	0.000	0.000	0.000	0.000
217	A	230	GLY	0	0.007	0.010	42.817	0.345	0.345	0.000	0.000	0.000	0.000
218	A	231	PRO	0	-0.044	-0.019	42.235	-0.090	-0.090	0.000	0.000	0.000	0.000
219	A	232	THR	0	-0.034	-0.035	43.795	0.125	0.125	0.000	0.000	0.000	0.000
220	A	233	ARG	1	0.901	0.952	45.528	13.482	13.482	0.000	0.000	0.000	0.000
221	A	234	ARG	1	0.920	0.963	43.543	13.651	13.651	0.000	0.000	0.000	0.000
222	A	235	GLU	-1	-0.822	-0.905	44.858	-13.238	-13.238	0.000	0.000	0.000	0.000
223	A	236	ASP	-1	-0.823	-0.917	44.308	-14.368	-14.368	0.000	0.000	0.000	0.000
224	A	237	LYS	1	0.837	0.909	39.625	14.339	14.339	0.000	0.000	0.000	0.000
225	A	238	PHE	0	0.029	0.032	39.337	-0.562	-0.562	0.000	0.000	0.000	0.000
226	A	239	MET	0	-0.075	-0.044	39.601	0.181	0.181	0.000	0.000	0.000	0.000
227	A	240	TYR	0	-0.028	-0.015	40.357	-0.463	-0.463	0.000	0.000	0.000	0.000
228	A	241	PHE	0	0.011	-0.017	38.592	0.127	0.127	0.000	0.000	0.000	0.000
229	A	242	GLU	-1	-0.783	-0.867	42.114	-13.464	-13.464	0.000	0.000	0.000	0.000
230	A	243	PHE	0	-0.015	-0.008	39.376	0.001	0.001	0.000	0.000	0.000	0.000
231	A	244	PRO	0	-0.030	-0.017	45.432	0.154	0.154	0.000	0.000	0.000	0.000
232	A	245	GLN	0	0.016	0.006	48.243	0.227	0.227	0.000	0.000	0.000	0.000
233	A	246	PRO	0	-0.002	0.000	45.719	-0.250	-0.250	0.000	0.000	0.000	0.000
234	A	247	LEU	0	0.004	0.014	40.389	0.089	0.089	0.000	0.000	0.000	0.000
235	A	248	PRO	0	0.002	0.010	42.444	-0.307	-0.307	0.000	0.000	0.000	0.000
236	A	249	VAL	0	-0.024	-0.020	36.880	-0.215	-0.215	0.000	0.000	0.000	0.000
237	A	250	CYS	0	-0.026	-0.014	37.840	0.017	0.017	0.000	0.000	0.000	0.000
238	A	251	GLY	0	0.040	0.037	34.029	-0.080	-0.080	0.000	0.000	0.000	0.000
239	A	252	ASP	-1	-0.764	-0.861	29.514	-20.462	-20.462	0.000	0.000	0.000	0.000
240	A	253	ILE	0	0.021	0.007	31.683	0.385	0.385	0.000	0.000	0.000	0.000
241	A	254	LYS	1	0.865	0.938	29.030	19.083	19.083	0.000	0.000	0.000	0.000
242	A	255	VAL	0	0.024	0.007	31.000	0.747	0.747	0.000	0.000	0.000	0.000
243	A	256	GLU	-1	-0.846	-0.932	30.119	-20.365	-20.365	0.000	0.000	0.000	0.000
244	A	257	PHE	0	0.035	0.021	31.939	0.643	0.643	0.000	0.000	0.000	0.000
245	A	258	PHE	0	-0.013	-0.033	32.588	-0.614	-0.614	0.000	0.000	0.000	0.000
246	A	259	HIS	0	0.059	0.029	35.036	0.328	0.328	0.000	0.000	0.000	0.000
247	A	260	LYS	1	0.902	0.951	36.957	14.510	14.510	0.000	0.000	0.000	0.000
248	A	261	GLN	0	0.123	0.072	38.669	0.301	0.301	0.000	0.000	0.000	0.000
249	A	262	ASN	0	-0.018	-0.018	40.656	0.193	0.193	0.000	0.000	0.000	0.000
250	A	263	LYS	1	0.963	0.973	44.091	12.295	12.295	0.000	0.000	0.000	0.000
251	A	264	MET	0	-0.001	0.006	40.554	-0.239	-0.239	0.000	0.000	0.000	0.000
252	A	265	LEU	0	0.055	0.038	41.648	-0.108	-0.108	0.000	0.000	0.000	0.000
253	A	266	LYS	1	0.918	0.969	36.205	15.794	15.794	0.000	0.000	0.000	0.000
254	A	267	LYS	1	0.941	0.980	35.788	16.488	16.488	0.000	0.000	0.000	0.000
255	A	268	ASP	-1	-0.866	-0.932	32.944	-17.464	-17.464	0.000	0.000	0.000	0.000
256	A	269	LYS	1	0.853	0.918	27.271	20.717	20.717	0.000	0.000	0.000	0.000
257	A	270	MET	0	-0.023	0.010	29.860	-0.425	-0.425	0.000	0.000	0.000	0.000
258	A	271	PHE	0	-0.037	-0.035	27.698	-0.934	-0.934	0.000	0.000	0.000	0.000
259	A	272	HIS	0	0.027	0.016	24.044	1.285	1.285	0.000	0.000	0.000	0.000
260	A	273	PHE	0	0.007	-0.002	26.444	-0.870	-0.870	0.000	0.000	0.000	0.000
261	A	274	TRP	0	-0.017	-0.003	25.712	0.700	0.700	0.000	0.000	0.000	0.000
262	A	275	VAL	0	-0.010	-0.006	27.100	-0.823	-0.823	0.000	0.000	0.000	0.000
263	A	276	ASN	0	0.023	0.002	29.330	0.630	0.630	0.000	0.000	0.000	0.000
264	A	277	THR	0	-0.018	-0.038	30.915	-0.277	-0.277	0.000	0.000	0.000	0.000
265	A	278	PHE	0	0.037	0.018	31.428	0.294	0.294	0.000	0.000	0.000	0.000
266	A	279	PHE	0	-0.065	-0.031	27.767	-0.125	-0.125	0.000	0.000	0.000	0.000
267	A	280	ILE	0	-0.019	-0.007	31.656	-0.250	-0.250	0.000	0.000	0.000	0.000
268	A	281	PRO	0	-0.019	-0.001	34.636	0.078	0.078	0.000	0.000	0.000	0.000
269	A	282	GLY	0	0.044	0.017	35.999	0.331	0.331	0.000	0.000	0.000	0.000
270	A	283	PRO	0	-0.092	-0.027	30.942	-0.061	-0.061	0.000	0.000	0.000	0.000
271	A	284	GLU	-1	-0.866	-0.948	32.713	-16.342	-16.342	0.000	0.000	0.000	0.000
272	A	285	GLU	-1	-0.889	-0.950	34.855	-16.611	-16.611	0.000	0.000	0.000	0.000
273	A	286	VAL	0	0.054	0.046	36.588	-0.023	-0.023	0.000	0.000	0.000	0.000
274	A	287	ASP	0	-0.071	-0.063	36.122	-0.158	-0.158	0.000	0.000	0.000	0.000
275	A	288	ASN	0	-0.047	-0.014	39.229	0.008	0.008	0.000	0.000	0.000	0.000
276	A	289	ASP	-1	-0.770	-0.862	42.460	-13.803	-13.803	0.000	0.000	0.000	0.000
277	A	313	LYS	1	0.902	0.921	45.032	13.363	13.363	0.000	0.000	0.000	0.000
278	A	314	GLU	-1	-0.788	-0.871	46.385	-12.986	-12.986	0.000	0.000	0.000	0.000
279	A	315	TYR	0	-0.108	-0.050	43.514	0.078	0.078	0.000	0.000	0.000	0.000
280	A	316	LEU	0	0.019	0.026	38.805	-0.083	-0.083	0.000	0.000	0.000	0.000
281	A	317	VAL	0	-0.092	-0.042	37.042	0.063	0.063	0.000	0.000	0.000	0.000
282	A	318	LEU	0	0.051	0.040	30.528	-0.419	-0.419	0.000	0.000	0.000	0.000
283	A	319	THR	0	-0.037	-0.035	31.417	0.304	0.304	0.000	0.000	0.000	0.000
284	A	320	LEU	0	-0.016	0.011	27.498	-0.749	-0.749	0.000	0.000	0.000	0.000
285	A	321	THR	0	-0.007	-0.050	25.860	0.410	0.410	0.000	0.000	0.000	0.000
286	A	322	LYS	1	0.807	0.893	24.838	21.679	21.679	0.000	0.000	0.000	0.000
287	A	323	ASN	0	-0.045	-0.038	21.132	0.235	0.235	0.000	0.000	0.000	0.000
288	A	324	ASP	-1	-0.772	-0.846	21.799	-24.903	-24.903	0.000	0.000	0.000	0.000
289	A	325	LEU	0	0.029	0.030	24.150	0.162	0.162	0.000	0.000	0.000	0.000
290	A	326	ASP	-1	-0.756	-0.857	22.405	-25.598	-25.598	0.000	0.000	0.000	0.000
291	A	327	LYS	1	0.838	0.914	21.927	20.183	20.183	0.000	0.000	0.000	0.000
292	A	328	ALA	0	0.057	0.029	23.733	-0.510	-0.510	0.000	0.000	0.000	0.000
293	A	329	ASN	0	-0.027	-0.011	19.532	-1.463	-1.463	0.000	0.000	0.000	0.000
294	A	330	LYS	1	0.916	0.948	16.941	29.725	29.725	0.000	0.000	0.000	0.000
295	A	331	ASP	-1	-0.751	-0.855	21.242	-21.906	-21.906	0.000	0.000	0.000	0.000
296	A	332	LYS	1	0.892	0.928	18.271	29.992	29.992	0.000	0.000	0.000	0.000
297	A	333	ALA	0	0.018	0.013	22.992	0.268	0.268	0.000	0.000	0.000	0.000
298	A	334	ASN	0	-0.063	-0.027	25.972	0.702	0.702	0.000	0.000	0.000	0.000
299	A	335	ARG	1	0.989	0.989	28.374	20.335	20.335	0.000	0.000	0.000	0.000
300	A	336	TYR	0	-0.014	0.008	28.040	0.242	0.242	0.000	0.000	0.000	0.000
301	A	337	PHE	0	0.009	-0.010	28.385	0.411	0.411	0.000	0.000	0.000	0.000
302	A	338	SER	0	0.081	0.053	29.755	-0.398	-0.398	0.000	0.000	0.000	0.000
303	A	339	PRO	0	0.074	0.035	28.305	-0.466	-0.466	0.000	0.000	0.000	0.000
304	A	340	ASN	0	-0.009	-0.017	29.460	0.501	0.501	0.000	0.000	0.000	0.000
305	A	341	PHE	0	-0.022	0.016	29.463	0.271	0.271	0.000	0.000	0.000	0.000
306	A	342	LYS	1	0.953	0.955	29.902	18.181	18.181	0.000	0.000	0.000	0.000
307	A	343	VAL	0	-0.032	-0.002	31.574	0.557	0.557	0.000	0.000	0.000	0.000
308	A	344	LYS	1	0.828	0.923	32.840	16.634	16.634	0.000	0.000	0.000	0.000
309	A	345	LEU	0	-0.005	-0.011	32.432	0.296	0.296	0.000	0.000	0.000	0.000
310	A	346	TYR	0	0.025	0.005	36.700	-0.235	-0.235	0.000	0.000	0.000	0.000
311	A	347	PHE	0	0.022	-0.011	35.489	0.061	0.061	0.000	0.000	0.000	0.000
312	A	348	THR	0	0.043	0.011	40.977	0.120	0.120	0.000	0.000	0.000	0.000
313	A	349	LYS	1	0.973	0.979	41.360	14.530	14.530	0.000	0.000	0.000	0.000
314	A	350	THR	0	-0.050	-0.043	43.944	0.242	0.242	0.000	0.000	0.000	0.000
315	A	351	VAL	-1	-0.927	-0.937	45.025	-12.797	-12.797	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ARG)