FMO DATABASE

FMODB ID: 2RMJR

Calculation Name: 4FEQ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 4-(cyclopentylamino)-n-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxamide

Ligand 3-letter code: 0T8

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4FEQ

Chain ID: A

ChEMBL ID:

UniProt ID: P55144

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	236
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3019273.448268
FMO2-HF: Nuclear repulsion	2921436.388608
FMO2-HF: Total energy	-97837.05966
FMO2-MP2: Total energy	-98109.682148

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:505:GLU)

Summations of interaction energy for fragment #1(A:505:GLU)

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.
-27.854	-18.706	2.607	-5.037	-6.716	-0.005

Interaction energy analysis for fragmet #1(A:505:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.051

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	507	GLN	0	0.036	0.045	2.744	-11.339	-4.818	0.457	-3.405	-3.573	0.012
4	A	508	PHE	0	0.015	-0.022	2.543	-1.954	-1.173	0.234	-0.238	-0.776	0.000
61	A	577	SER	-1	-0.905	-0.945	2.531	-24.474	-22.674	1.917	-1.392	-2.325	-0.017
65	A	592	ILE	0	-0.020	0.003	4.761	0.511	0.557	-0.001	-0.002	-0.042	0.000
5	A	509	THR	0	-0.023	0.006	7.470	-1.990	-1.990	0.000	0.000	0.000	0.000
6	A	510	LEU	0	0.010	-0.005	8.709	0.256	0.256	0.000	0.000	0.000	0.000
7	A	511	GLY	0	0.039	0.019	11.919	0.198	0.198	0.000	0.000	0.000	0.000
8	A	512	ARG	1	0.942	0.971	15.526	0.058	0.058	0.000	0.000	0.000	0.000
9	A	513	MET	0	-0.020	-0.004	17.229	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	514	LEU	0	-0.042	-0.029	16.844	0.184	0.184	0.000	0.000	0.000	0.000
11	A	515	GLY	0	0.017	0.012	19.920	0.124	0.124	0.000	0.000	0.000	0.000
12	A	516	LYS	1	0.926	0.968	20.339	0.870	0.870	0.000	0.000	0.000	0.000
13	A	517	GLY	0	0.049	0.020	21.068	0.104	0.104	0.000	0.000	0.000	0.000
14	A	518	GLU	-1	-0.855	-0.919	17.689	-2.184	-2.184	0.000	0.000	0.000	0.000
15	A	519	PHE	0	-0.030	-0.012	19.045	-0.097	-0.097	0.000	0.000	0.000	0.000
16	A	520	GLY	0	0.025	0.016	17.157	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	521	SER	0	-0.081	-0.033	16.617	0.169	0.169	0.000	0.000	0.000	0.000
18	A	522	VAL	0	0.017	0.001	15.800	-0.238	-0.238	0.000	0.000	0.000	0.000
19	A	523	ARG	1	0.910	0.955	13.661	2.286	2.286	0.000	0.000	0.000	0.000
20	A	524	GLU	-1	-0.829	-0.902	13.991	0.031	0.031	0.000	0.000	0.000	0.000
21	A	525	ALA	0	0.001	-0.008	10.050	-0.372	-0.372	0.000	0.000	0.000	0.000
22	A	526	GLN	0	-0.018	-0.005	12.022	0.505	0.505	0.000	0.000	0.000	0.000
23	A	527	LEU	0	0.015	0.018	6.567	-0.063	-0.063	0.000	0.000	0.000	0.000
24	A	528	LYS	1	0.819	0.893	7.614	-9.074	-9.074	0.000	0.000	0.000	0.000
25	A	529	GLN	0	-0.028	0.004	7.037	1.991	1.991	0.000	0.000	0.000	0.000
26	A	530	GLU	-1	-0.813	-0.903	8.290	6.906	6.906	0.000	0.000	0.000	0.000
27	A	531	ASP	-1	-0.907	-0.954	9.858	6.010	6.010	0.000	0.000	0.000	0.000
28	A	532	GLY	0	-0.013	-0.014	12.590	-0.797	-0.797	0.000	0.000	0.000	0.000
29	A	533	SER	0	-0.051	-0.020	13.380	0.136	0.136	0.000	0.000	0.000	0.000
30	A	534	PHE	0	-0.004	0.007	12.091	0.583	0.583	0.000	0.000	0.000	0.000
31	A	535	VAL	0	0.020	0.001	12.226	-0.476	-0.476	0.000	0.000	0.000	0.000
32	A	536	LYS	1	0.760	0.891	12.466	-0.202	-0.202	0.000	0.000	0.000	0.000
33	A	537	VAL	0	-0.001	-0.007	9.205	0.038	0.038	0.000	0.000	0.000	0.000
34	A	538	ALA	0	-0.014	-0.014	12.682	-0.233	-0.233	0.000	0.000	0.000	0.000
35	A	539	VAL	0	0.004	-0.006	9.089	0.000	0.000	0.000	0.000	0.000	0.000
36	A	540	LYS	1	0.869	0.939	11.460	1.916	1.916	0.000	0.000	0.000	0.000
37	A	541	MET	0	-0.054	-0.041	10.446	-0.625	-0.625	0.000	0.000	0.000	0.000
38	A	542	LEU	-1	-0.823	-0.892	11.733	-4.378	-4.378	0.000	0.000	0.000	0.000
39	A	555	PHE	0	0.056	0.016	7.858	0.000	0.000	0.000	0.000	0.000	0.000
40	A	556	LEU	0	0.028	0.013	7.088	0.320	0.320	0.000	0.000	0.000	0.000
41	A	557	ARG	1	0.884	0.928	10.636	2.017	2.017	0.000	0.000	0.000	0.000
42	A	558	GLU	-1	-0.821	-0.907	14.099	-1.244	-1.244	0.000	0.000	0.000	0.000
43	A	559	ALA	0	0.052	0.023	9.996	0.290	0.290	0.000	0.000	0.000	0.000
44	A	560	ALA	0	-0.032	-0.027	11.667	0.489	0.489	0.000	0.000	0.000	0.000
45	A	561	CYS	0	-0.044	-0.022	12.439	0.339	0.339	0.000	0.000	0.000	0.000
46	A	562	MET	0	0.003	0.011	14.146	0.086	0.086	0.000	0.000	0.000	0.000
47	A	563	LYS	1	0.783	0.892	9.236	-1.909	-1.909	0.000	0.000	0.000	0.000
48	A	564	GLU	-1	-0.871	-0.922	13.182	0.737	0.737	0.000	0.000	0.000	0.000
49	A	565	PHE	0	-0.080	-0.023	16.501	0.010	0.010	0.000	0.000	0.000	0.000
50	A	566	ASP	-1	-0.870	-0.922	17.628	0.990	0.990	0.000	0.000	0.000	0.000
51	A	567	HIS	0	0.076	0.025	20.057	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	568	PRO	0	-0.029	-0.005	22.449	0.009	0.009	0.000	0.000	0.000	0.000
53	A	569	HIS	0	-0.007	0.000	24.485	0.004	0.004	0.000	0.000	0.000	0.000
54	A	570	VAL	0	-0.004	-0.005	19.576	-0.109	-0.109	0.000	0.000	0.000	0.000
55	A	571	ALA	0	-0.035	-0.022	17.927	0.131	0.131	0.000	0.000	0.000	0.000
56	A	572	LYS	1	0.872	0.918	15.560	-1.039	-1.039	0.000	0.000	0.000	0.000
57	A	573	LEU	0	0.028	0.024	10.454	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	574	VAL	0	-0.011	-0.005	8.339	0.495	0.495	0.000	0.000	0.000	0.000
59	A	575	GLY	0	0.005	-0.006	6.443	1.348	1.348	0.000	0.000	0.000	0.000
60	A	576	VAL	0	0.019	0.017	5.802	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	589	PRO	1	0.772	0.870	7.584	7.713	7.713	0.000	0.000	0.000	0.000
63	A	590	MET	0	0.022	0.017	5.060	2.063	2.063	0.000	0.000	0.000	0.000
64	A	591	VAL	0	0.044	0.026	7.640	-0.944	-0.944	0.000	0.000	0.000	0.000
66	A	593	LEU	0	0.052	0.012	9.424	0.434	0.434	0.000	0.000	0.000	0.000
67	A	594	PRO	0	0.063	0.024	12.735	0.191	0.191	0.000	0.000	0.000	0.000
68	A	595	PHE	0	-0.006	0.001	14.933	-0.284	-0.284	0.000	0.000	0.000	0.000
69	A	596	MET	0	0.010	0.009	16.714	0.118	0.118	0.000	0.000	0.000	0.000
70	A	597	LYS	1	0.949	0.966	20.275	-0.437	-0.437	0.000	0.000	0.000	0.000
71	A	598	HIS	1	0.800	0.891	22.883	-0.234	-0.234	0.000	0.000	0.000	0.000
72	A	599	GLY	0	0.033	0.036	23.216	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	600	ASP	-1	-0.784	-0.904	23.748	-0.428	-0.428	0.000	0.000	0.000	0.000
74	A	601	LEU	0	0.039	0.015	25.184	0.027	0.027	0.000	0.000	0.000	0.000
75	A	602	HIS	1	0.834	0.917	28.119	0.454	0.454	0.000	0.000	0.000	0.000
76	A	603	ALA	0	-0.012	-0.015	27.590	0.018	0.018	0.000	0.000	0.000	0.000
77	A	604	PHE	0	0.022	0.013	29.220	0.031	0.031	0.000	0.000	0.000	0.000
78	A	605	LEU	0	-0.009	0.003	30.977	0.023	0.023	0.000	0.000	0.000	0.000
79	A	606	LEU	0	0.010	0.024	32.959	0.015	0.015	0.000	0.000	0.000	0.000
80	A	607	ALA	0	0.000	-0.001	32.580	0.014	0.014	0.000	0.000	0.000	0.000
81	A	608	SER	0	-0.054	-0.049	34.572	0.025	0.025	0.000	0.000	0.000	0.000
82	A	609	ARG	1	0.940	0.969	36.749	0.241	0.241	0.000	0.000	0.000	0.000
83	A	610	ILE	0	-0.041	-0.021	37.257	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	611	GLY	0	-0.017	0.013	36.831	0.001	0.001	0.000	0.000	0.000	0.000
85	A	612	GLU	0	-0.063	-0.041	33.638	0.023	0.023	0.000	0.000	0.000	0.000
86	A	613	ASN	0	-0.063	-0.025	37.040	0.014	0.014	0.000	0.000	0.000	0.000
87	A	614	PRO	0	0.034	0.013	37.791	0.014	0.014	0.000	0.000	0.000	0.000
88	A	615	PHE	0	-0.015	-0.015	40.769	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	616	ASN	0	0.017	0.006	42.898	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	617	LEU	0	-0.010	0.011	38.293	0.004	0.004	0.000	0.000	0.000	0.000
91	A	618	PRO	0	0.060	0.049	39.997	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	619	LEU	0	0.111	0.042	40.668	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	620	GLN	0	0.001	-0.004	40.993	0.001	0.001	0.000	0.000	0.000	0.000
94	A	621	THR	0	-0.054	-0.022	35.848	0.023	0.023	0.000	0.000	0.000	0.000
95	A	622	LEU	0	-0.031	-0.019	36.475	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	623	VAL	0	0.076	0.024	36.721	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	624	ARG	1	0.960	0.991	34.673	-0.106	-0.106	0.000	0.000	0.000	0.000
98	A	625	PHE	0	0.029	0.002	32.143	0.000	0.000	0.000	0.000	0.000	0.000
99	A	626	MET	0	-0.039	0.010	32.110	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	627	VAL	0	0.054	0.030	33.656	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	628	ASP	-1	-0.805	-0.888	29.603	0.104	0.104	0.000	0.000	0.000	0.000
102	A	629	ILE	0	-0.009	-0.018	28.396	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	630	ALA	0	-0.009	0.001	29.190	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	631	CYS	0	-0.030	-0.015	29.946	0.005	0.005	0.000	0.000	0.000	0.000
105	A	632	GLY	0	0.013	0.011	26.139	0.024	0.024	0.000	0.000	0.000	0.000
106	A	633	MET	0	-0.019	-0.010	26.047	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	634	GLU	-1	-0.803	-0.852	28.035	0.009	0.009	0.000	0.000	0.000	0.000
108	A	635	TYR	0	0.033	0.026	21.676	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	636	LEU	0	0.021	0.012	21.280	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	637	SER	0	-0.046	-0.031	24.969	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	638	SER	0	-0.085	-0.046	27.479	0.009	0.009	0.000	0.000	0.000	0.000
112	A	639	ARG	1	0.803	0.886	20.298	-0.196	-0.196	0.000	0.000	0.000	0.000
113	A	640	ASN	0	-0.072	-0.037	24.372	-0.045	-0.045	0.000	0.000	0.000	0.000
114	A	641	PHE	0	-0.012	0.004	19.729	-0.046	-0.046	0.000	0.000	0.000	0.000
115	A	642	ILE	0	-0.047	-0.029	24.154	0.053	0.053	0.000	0.000	0.000	0.000
116	A	643	HIS	0	-0.030	-0.028	22.090	-0.089	-0.089	0.000	0.000	0.000	0.000
117	A	644	ARG	1	0.919	0.953	23.523	0.826	0.826	0.000	0.000	0.000	0.000
118	A	645	ASP	-1	-0.862	-0.905	23.279	-0.958	-0.958	0.000	0.000	0.000	0.000
119	A	646	LEU	0	0.009	0.014	25.102	0.006	0.006	0.000	0.000	0.000	0.000
120	A	647	ALA	0	0.044	0.004	26.723	0.016	0.016	0.000	0.000	0.000	0.000
121	A	648	ALA	0	0.041	0.017	27.058	0.001	0.001	0.000	0.000	0.000	0.000
122	A	649	ARG	1	0.771	0.874	25.024	0.786	0.786	0.000	0.000	0.000	0.000
123	A	650	ASN	0	-0.077	-0.044	22.516	-0.095	-0.095	0.000	0.000	0.000	0.000
124	A	651	CYS	0	-0.018	0.012	23.181	0.035	0.035	0.000	0.000	0.000	0.000
125	A	652	MET	0	-0.025	-0.013	20.065	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	653	LEU	0	0.002	0.003	23.671	0.058	0.058	0.000	0.000	0.000	0.000
127	A	654	ALA	0	0.042	0.019	23.603	0.030	0.030	0.000	0.000	0.000	0.000
128	A	655	GLU	-1	-0.981	-0.988	24.135	0.631	0.631	0.000	0.000	0.000	0.000
129	A	656	ASP	-1	-0.832	-0.907	25.832	0.321	0.321	0.000	0.000	0.000	0.000
130	A	657	MET	0	-0.103	-0.051	28.186	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	658	THR	0	0.007	0.003	27.527	-0.049	-0.049	0.000	0.000	0.000	0.000
132	A	659	VAL	0	-0.056	-0.037	26.828	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	660	CYS	0	-0.022	0.010	21.299	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	661	VAL	0	0.021	0.004	22.796	-0.072	-0.072	0.000	0.000	0.000	0.000
135	A	662	ALA	0	-0.007	-0.014	19.065	0.055	0.055	0.000	0.000	0.000	0.000
136	A	663	ASP	-1	-0.863	-0.942	17.713	-1.451	-1.451	0.000	0.000	0.000	0.000
137	A	664	PHE	0	-0.009	-0.016	15.075	0.131	0.131	0.000	0.000	0.000	0.000
138	A	665	GLY	-1	-0.906	-0.932	16.035	-2.091	-2.091	0.000	0.000	0.000	0.000
139	A	686	VAL	0	0.049	0.005	30.855	0.001	0.001	0.000	0.000	0.000	0.000
140	A	687	LYS	1	0.803	0.912	32.759	0.526	0.526	0.000	0.000	0.000	0.000
141	A	688	TRP	0	-0.011	-0.024	30.455	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	689	LEU	0	-0.020	-0.001	29.457	0.008	0.008	0.000	0.000	0.000	0.000
143	A	690	ALA	0	0.048	0.027	33.243	0.031	0.031	0.000	0.000	0.000	0.000
144	A	691	LEU	0	-0.002	-0.009	35.937	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	692	GLU	-1	-0.737	-0.865	35.649	-0.443	-0.443	0.000	0.000	0.000	0.000
146	A	693	SER	0	-0.036	-0.033	32.055	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	694	LEU	0	-0.090	-0.046	33.519	-0.049	-0.049	0.000	0.000	0.000	0.000
148	A	695	ALA	0	-0.046	-0.006	35.833	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	696	ASP	-1	-0.902	-0.956	36.629	-0.502	-0.502	0.000	0.000	0.000	0.000
150	A	697	ASN	0	-0.080	-0.038	29.918	-0.072	-0.072	0.000	0.000	0.000	0.000
151	A	698	LEU	0	0.008	0.012	31.319	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	699	TYR	0	0.004	0.002	28.447	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	700	THR	0	0.002	-0.010	30.186	0.000	0.000	0.000	0.000	0.000	0.000
154	A	701	VAL	0	0.102	0.044	30.688	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	702	HIS	0	0.061	0.033	31.590	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	703	SER	0	0.037	0.038	30.650	0.006	0.006	0.000	0.000	0.000	0.000
157	A	704	ASP	-1	-0.808	-0.889	27.838	-0.565	-0.565	0.000	0.000	0.000	0.000
158	A	705	VAL	0	0.014	0.012	30.639	0.012	0.012	0.000	0.000	0.000	0.000
159	A	706	TRP	0	0.018	0.028	33.934	0.027	0.027	0.000	0.000	0.000	0.000
160	A	707	ALA	0	-0.018	-0.007	30.141	0.011	0.011	0.000	0.000	0.000	0.000
161	A	708	PHE	0	0.007	0.002	31.326	0.001	0.001	0.000	0.000	0.000	0.000
162	A	709	GLY	0	0.101	0.035	32.740	0.022	0.022	0.000	0.000	0.000	0.000
163	A	710	VAL	0	-0.079	-0.035	33.805	0.014	0.014	0.000	0.000	0.000	0.000
164	A	711	THR	0	-0.020	-0.023	30.314	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	712	MET	0	0.000	-0.002	33.126	0.020	0.020	0.000	0.000	0.000	0.000
166	A	713	TRP	0	0.061	0.017	36.290	0.011	0.011	0.000	0.000	0.000	0.000
167	A	714	GLU	-1	-0.800	-0.878	31.568	-0.439	-0.439	0.000	0.000	0.000	0.000
168	A	715	ILE	0	-0.001	-0.002	32.661	0.013	0.013	0.000	0.000	0.000	0.000
169	A	716	MET	0	0.009	0.011	36.044	0.020	0.020	0.000	0.000	0.000	0.000
170	A	717	THR	0	-0.046	-0.045	38.590	0.008	0.008	0.000	0.000	0.000	0.000
171	A	718	ARG	1	0.855	0.911	36.834	0.114	0.114	0.000	0.000	0.000	0.000
172	A	719	GLY	0	0.009	0.002	34.273	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	720	GLN	0	-0.075	-0.027	35.143	-0.040	-0.040	0.000	0.000	0.000	0.000
174	A	721	THR	0	-0.005	-0.011	35.036	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	722	PRO	0	0.042	0.028	34.516	0.021	0.021	0.000	0.000	0.000	0.000
176	A	723	TYR	0	0.053	0.006	37.266	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	724	ALA	0	-0.013	0.001	39.684	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	725	GLY	0	-0.025	-0.010	40.738	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	726	ILE	0	0.003	0.011	41.761	0.010	0.010	0.000	0.000	0.000	0.000
180	A	727	GLU	-1	-0.867	-0.929	39.558	-0.539	-0.539	0.000	0.000	0.000	0.000
181	A	728	ASN	0	-0.009	-0.036	33.266	0.042	0.042	0.000	0.000	0.000	0.000
182	A	729	ALA	0	0.009	0.009	37.293	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	730	GLU	-1	-0.904	-0.947	39.439	-0.397	-0.397	0.000	0.000	0.000	0.000
184	A	731	ILE	0	-0.040	-0.021	37.492	0.024	0.024	0.000	0.000	0.000	0.000
185	A	732	TYR	0	0.055	0.027	39.549	0.024	0.024	0.000	0.000	0.000	0.000
186	A	733	ASN	0	0.049	0.016	41.082	0.019	0.019	0.000	0.000	0.000	0.000
187	A	734	TYR	0	-0.045	-0.027	42.940	0.028	0.028	0.000	0.000	0.000	0.000
188	A	735	LEU	0	0.001	0.001	38.894	0.023	0.023	0.000	0.000	0.000	0.000
189	A	736	ILE	0	0.013	0.011	43.492	0.020	0.020	0.000	0.000	0.000	0.000
190	A	737	GLY	0	-0.048	-0.016	45.715	0.016	0.016	0.000	0.000	0.000	0.000
191	A	738	GLY	0	-0.001	0.004	47.292	0.015	0.015	0.000	0.000	0.000	0.000
192	A	739	ASN	0	-0.091	-0.031	46.246	0.023	0.023	0.000	0.000	0.000	0.000
193	A	740	ARG	1	0.844	0.914	42.177	0.287	0.287	0.000	0.000	0.000	0.000
194	A	741	LEU	0	-0.027	0.008	37.973	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	742	LYS	1	0.978	1.000	42.671	0.262	0.262	0.000	0.000	0.000	0.000
196	A	743	GLN	0	0.075	0.042	44.640	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	744	PRO	0	-0.034	-0.018	42.671	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	745	PRO	0	0.006	-0.015	45.754	0.011	0.011	0.000	0.000	0.000	0.000
199	A	746	GLU	-1	-0.951	-0.975	46.923	-0.088	-0.088	0.000	0.000	0.000	0.000
200	A	747	CYS	0	-0.098	-0.027	44.667	0.004	0.004	0.000	0.000	0.000	0.000
201	A	748	MET	0	0.008	0.017	45.749	0.003	0.003	0.000	0.000	0.000	0.000
202	A	749	GLU	-1	-0.884	-0.936	46.575	-0.103	-0.103	0.000	0.000	0.000	0.000
203	A	750	GLU	-1	-0.824	-0.921	46.663	-0.076	-0.076	0.000	0.000	0.000	0.000
204	A	751	VAL	0	-0.045	-0.036	41.342	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	752	TYR	0	-0.035	-0.051	42.621	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	753	ASP	-1	-0.869	-0.930	44.358	-0.147	-0.147	0.000	0.000	0.000	0.000
207	A	754	LEU	0	-0.008	0.004	40.596	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	755	MET	0	-0.032	-0.010	39.213	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	756	TYR	0	-0.007	-0.009	40.673	-0.027	-0.027	0.000	0.000	0.000	0.000
210	A	757	GLN	0	0.014	0.005	42.570	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	758	CYS	0	-0.084	-0.033	37.335	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	759	TRP	0	-0.021	-0.028	37.303	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	760	SER	0	0.052	0.019	40.780	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	761	ALA	0	-0.006	-0.011	41.506	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	762	ASP	-1	-0.828	-0.901	42.334	-0.263	-0.263	0.000	0.000	0.000	0.000
216	A	763	PRO	0	0.017	-0.009	37.759	0.014	0.014	0.000	0.000	0.000	0.000
217	A	764	LYS	1	0.903	0.944	39.535	0.263	0.263	0.000	0.000	0.000	0.000
218	A	765	GLN	0	-0.066	-0.027	41.603	0.023	0.023	0.000	0.000	0.000	0.000
219	A	766	ARG	1	0.722	0.852	35.881	0.356	0.356	0.000	0.000	0.000	0.000
220	A	767	PRO	0	0.025	0.027	39.039	0.003	0.003	0.000	0.000	0.000	0.000
221	A	768	SER	0	0.036	0.002	36.055	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	769	PHE	0	0.056	0.009	30.738	0.010	0.010	0.000	0.000	0.000	0.000
223	A	770	THR	0	-0.011	-0.013	34.306	0.008	0.008	0.000	0.000	0.000	0.000
224	A	771	CYS	0	-0.092	-0.041	36.080	0.018	0.018	0.000	0.000	0.000	0.000
225	A	772	LEU	0	0.020	0.007	35.575	0.010	0.010	0.000	0.000	0.000	0.000
226	A	773	ARG	1	0.829	0.891	32.430	-0.077	-0.077	0.000	0.000	0.000	0.000
227	A	774	MET	0	0.012	0.000	36.697	0.014	0.014	0.000	0.000	0.000	0.000
228	A	775	GLU	-1	-0.874	-0.934	39.966	-0.072	-0.072	0.000	0.000	0.000	0.000
229	A	776	LEU	0	-0.021	-0.017	36.841	0.002	0.002	0.000	0.000	0.000	0.000
230	A	777	GLU	-1	-0.879	-0.944	36.756	0.097	0.097	0.000	0.000	0.000	0.000
231	A	778	ASN	0	-0.013	-0.004	40.351	0.021	0.021	0.000	0.000	0.000	0.000
232	A	779	ILE	0	0.005	0.007	42.880	0.006	0.006	0.000	0.000	0.000	0.000
233	A	780	LEU	0	-0.077	-0.037	38.335	0.006	0.006	0.000	0.000	0.000	0.000
234	A	781	GLY	0	-0.014	-0.004	42.520	0.016	0.016	0.000	0.000	0.000	0.000
235	A	782	HIS	0	-0.156	-0.080	45.164	0.006	0.006	0.000	0.000	0.000	0.000
236	A	783	LEU	-1	-0.914	-0.942	44.447	0.027	0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:505:GLU)