FMO DATABASE

FMODB ID: 2JYGR

Calculation Name: 4Y5J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y5J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VEZ3

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2646363.261213
FMO2-HF: Nuclear repulsion	2559052.073954
FMO2-HF: Total energy	-87311.187259
FMO2-MP2: Total energy	-87567.14185

3D Structure

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:592:ILE)

Summations of interaction energy for fragment #1(A:592:ILE)

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.
-9.452	-3.31	4.334	-2.919	-7.557	-0.015

Interaction energy analysis for fragmet #1(A:592:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.019

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	594	PRO	0	0.061	0.046	3.686	-0.268	1.376	-0.010	-0.678	-0.955	0.003
4	A	595	ALA	0	0.049	-0.009	5.959	0.411	0.411	0.000	0.000	0.000	0.000
5	A	596	GLU	-1	-0.867	-0.932	8.197	-0.220	-0.220	0.000	0.000	0.000	0.000
6	A	597	ILE	0	0.018	0.017	7.396	0.089	0.089	0.000	0.000	0.000	0.000
7	A	598	LEU	0	-0.051	-0.022	4.856	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	599	ASN	0	0.006	0.003	8.974	0.095	0.095	0.000	0.000	0.000	0.000
9	A	600	GLY	0	0.044	0.022	12.463	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	601	LEU	0	-0.016	-0.021	8.590	0.001	0.001	0.000	0.000	0.000	0.000
11	A	602	VAL	0	-0.076	-0.040	12.870	0.018	0.018	0.000	0.000	0.000	0.000
12	A	603	ASP	-1	-0.841	-0.892	15.264	0.071	0.071	0.000	0.000	0.000	0.000
13	A	604	SER	0	0.022	0.013	17.914	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	605	ASN	0	0.015	-0.015	21.439	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	606	TRP	0	0.048	-0.001	20.258	0.002	0.002	0.000	0.000	0.000	0.000
16	A	607	LYS	1	0.945	0.971	20.288	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	608	ASN	0	-0.008	0.001	17.536	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	609	ARG	1	0.786	0.920	15.622	-0.162	-0.162	0.000	0.000	0.000	0.000
19	A	610	LEU	0	-0.030	-0.008	15.553	0.001	0.001	0.000	0.000	0.000	0.000
20	A	611	ALA	0	0.038	0.034	16.632	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	612	ALA	0	-0.005	-0.008	11.912	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	613	VAL	0	-0.023	-0.016	11.584	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	614	GLU	-1	-0.886	-0.957	12.561	-0.126	-0.126	0.000	0.000	0.000	0.000
24	A	615	GLN	0	-0.019	-0.002	10.589	-0.066	-0.066	0.000	0.000	0.000	0.000
25	A	616	LEU	0	-0.021	-0.013	5.968	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	617	LEU	0	-0.056	-0.042	9.147	-0.079	-0.079	0.000	0.000	0.000	0.000
27	A	618	GLY	0	-0.024	-0.008	11.719	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	619	GLU	-1	-0.897	-0.960	7.579	-1.228	-1.228	0.000	0.000	0.000	0.000
29	A	620	ILE	0	-0.061	-0.020	6.517	-0.153	-0.153	0.000	0.000	0.000	0.000
30	A	621	SER	0	0.003	-0.003	8.188	0.020	0.020	0.000	0.000	0.000	0.000
31	A	622	GLY	0	-0.012	0.013	8.766	0.093	0.093	0.000	0.000	0.000	0.000
32	A	623	PHE	0	-0.001	0.007	2.835	-2.557	-0.699	1.298	-0.963	-2.194	-0.015
33	A	624	ASP	-1	-0.828	-0.930	5.602	-0.195	-0.195	0.000	0.000	0.000	0.000
34	A	625	ALA	0	0.016	-0.005	7.053	0.124	0.124	0.000	0.000	0.000	0.000
35	A	626	LYS	1	0.869	0.930	9.495	0.277	0.277	0.000	0.000	0.000	0.000
36	A	627	GLN	0	0.029	0.035	2.518	-2.213	-0.806	0.392	-0.670	-1.129	-0.003
37	A	628	ALA	0	0.001	-0.011	7.361	0.060	0.060	0.000	0.000	0.000	0.000
38	A	629	GLY	0	0.009	0.003	7.416	0.101	0.101	0.000	0.000	0.000	0.000
39	A	630	ILE	0	0.024	0.020	2.610	-0.042	0.044	1.248	-0.224	-1.110	0.000
40	A	631	SER	0	0.081	0.034	4.925	0.136	0.197	-0.001	0.000	-0.060	0.000
41	A	632	GLN	0	-0.035	-0.017	7.584	0.077	0.077	0.000	0.000	0.000	0.000
42	A	633	ILE	0	-0.006	-0.002	2.399	-0.637	-0.168	1.070	-0.238	-1.301	0.000
43	A	634	LEU	0	0.022	0.019	2.830	-0.374	0.225	0.338	-0.142	-0.795	0.000
44	A	635	ILE	0	0.031	0.018	4.734	-0.019	-0.001	-0.001	-0.004	-0.013	0.000
45	A	636	ARG	1	0.929	0.954	7.298	-0.812	-0.812	0.000	0.000	0.000	0.000
46	A	637	THR	0	-0.054	-0.019	5.047	0.236	0.236	0.000	0.000	0.000	0.000
47	A	638	ILE	0	0.012	0.012	7.650	-0.108	-0.108	0.000	0.000	0.000	0.000
48	A	639	SER	0	-0.076	-0.041	10.661	-0.047	-0.047	0.000	0.000	0.000	0.000
49	A	640	GLY	0	-0.013	-0.003	11.386	-0.045	-0.045	0.000	0.000	0.000	0.000
50	A	641	ARG	1	0.842	0.928	8.493	-1.032	-1.032	0.000	0.000	0.000	0.000
51	A	642	LYS	1	0.958	0.982	13.726	-0.376	-0.376	0.000	0.000	0.000	0.000
52	A	643	PRO	0	0.033	0.002	16.400	0.021	0.021	0.000	0.000	0.000	0.000
53	A	644	GLY	0	0.019	0.024	14.859	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	645	LEU	0	0.054	0.018	14.953	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	646	LYS	1	0.915	0.954	17.821	-0.235	-0.235	0.000	0.000	0.000	0.000
56	A	647	GLU	-1	-0.799	-0.908	18.158	0.143	0.143	0.000	0.000	0.000	0.000
57	A	648	MET	0	0.021	0.025	20.619	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	649	ASN	0	-0.005	0.000	21.920	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	650	PHE	0	0.085	0.026	22.052	0.004	0.004	0.000	0.000	0.000	0.000
60	A	651	GLN	0	0.016	0.019	21.435	0.003	0.003	0.000	0.000	0.000	0.000
61	A	652	VAL	0	0.005	0.001	17.182	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	653	LEU	0	-0.011	-0.009	17.565	0.008	0.008	0.000	0.000	0.000	0.000
63	A	654	LYS	1	0.879	0.947	18.125	0.028	0.028	0.000	0.000	0.000	0.000
64	A	655	PHE	0	0.047	0.012	16.147	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	656	LYS	1	0.841	0.929	13.746	-0.243	-0.243	0.000	0.000	0.000	0.000
66	A	657	LEU	0	-0.025	-0.013	13.810	0.013	0.013	0.000	0.000	0.000	0.000
67	A	658	ASP	-1	-0.774	-0.880	15.571	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	659	ILE	0	-0.005	0.032	9.313	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	660	ILE	0	-0.031	-0.019	11.335	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	661	ARG	1	0.850	0.920	12.457	0.057	0.057	0.000	0.000	0.000	0.000
71	A	662	SER	0	0.009	-0.026	11.739	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	663	VAL	0	-0.049	-0.008	7.758	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	664	ALA	0	-0.058	-0.035	10.407	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	665	GLU	-1	-0.855	-0.923	13.483	-0.089	-0.089	0.000	0.000	0.000	0.000
75	A	666	ASN	0	-0.044	-0.027	11.018	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	667	TYR	0	-0.067	-0.037	7.484	-0.056	-0.056	0.000	0.000	0.000	0.000
77	A	668	PRO	0	-0.009	-0.001	10.613	0.038	0.038	0.000	0.000	0.000	0.000
78	A	669	LEU	0	0.009	0.018	11.695	0.045	0.045	0.000	0.000	0.000	0.000
79	A	670	THR	0	0.004	-0.005	13.420	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	671	THR	0	0.079	0.017	15.426	0.013	0.013	0.000	0.000	0.000	0.000
81	A	672	THR	0	0.021	0.019	15.385	0.001	0.001	0.000	0.000	0.000	0.000
82	A	673	THR	0	0.000	-0.007	10.879	0.055	0.055	0.000	0.000	0.000	0.000
83	A	674	VAL	0	0.002	0.015	13.780	0.007	0.007	0.000	0.000	0.000	0.000
84	A	675	ASP	-1	-0.837	-0.871	16.609	0.156	0.156	0.000	0.000	0.000	0.000
85	A	676	LEU	0	-0.084	-0.031	13.019	0.007	0.007	0.000	0.000	0.000	0.000
86	A	677	VAL	0	0.035	0.010	13.596	0.006	0.006	0.000	0.000	0.000	0.000
87	A	678	ILE	0	0.010	0.009	16.836	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	679	ASN	0	0.044	0.015	19.655	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	680	GLU	-1	-0.893	-0.947	18.507	0.226	0.226	0.000	0.000	0.000	0.000
90	A	681	ILE	0	-0.033	-0.020	16.816	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	682	ILE	0	0.023	0.007	20.807	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	683	GLU	-1	-0.934	-0.972	24.187	0.118	0.118	0.000	0.000	0.000	0.000
93	A	684	LYS	1	0.832	0.925	21.216	-0.137	-0.137	0.000	0.000	0.000	0.000
94	A	685	LEU	0	0.019	0.018	24.659	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	686	ALA	0	-0.031	-0.012	26.853	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	687	ASP	-1	-0.907	-0.941	25.957	0.057	0.057	0.000	0.000	0.000	0.000
97	A	688	ALA	0	0.013	-0.005	28.231	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	689	LYS	1	0.876	0.938	26.974	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	690	ASN	0	-0.021	-0.033	22.864	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	691	GLY	0	0.044	0.048	23.777	0.003	0.003	0.000	0.000	0.000	0.000
101	A	692	ALA	0	-0.004	-0.013	25.232	0.002	0.002	0.000	0.000	0.000	0.000
102	A	693	ALA	0	0.046	0.025	20.586	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	694	ALA	0	0.003	0.003	20.557	0.004	0.004	0.000	0.000	0.000	0.000
104	A	695	ALA	0	-0.006	-0.011	21.592	0.005	0.005	0.000	0.000	0.000	0.000
105	A	696	ASP	-1	-0.891	-0.951	21.092	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	697	VAL	0	-0.056	-0.017	16.675	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	698	LEU	0	-0.017	0.004	18.829	0.003	0.003	0.000	0.000	0.000	0.000
108	A	699	SER	0	0.013	0.002	21.275	0.001	0.001	0.000	0.000	0.000	0.000
109	A	700	ALA	0	0.049	0.034	17.181	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	701	PHE	0	0.011	-0.015	14.397	0.005	0.005	0.000	0.000	0.000	0.000
111	A	702	ALA	0	-0.034	-0.008	18.525	0.002	0.002	0.000	0.000	0.000	0.000
112	A	703	GLU	-1	-0.850	-0.931	20.384	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	704	ALA	0	-0.011	0.014	16.115	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	705	THR	0	-0.079	-0.037	17.773	0.011	0.011	0.000	0.000	0.000	0.000
115	A	706	LYS	1	0.928	0.930	20.065	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	707	LEU	0	0.043	0.034	23.743	0.008	0.008	0.000	0.000	0.000	0.000
117	A	708	GLU	-1	-0.849	-0.940	25.957	0.048	0.048	0.000	0.000	0.000	0.000
118	A	709	TYR	0	-0.088	-0.096	20.859	0.002	0.002	0.000	0.000	0.000	0.000
119	A	710	VAL	0	-0.003	0.004	21.405	0.008	0.008	0.000	0.000	0.000	0.000
120	A	711	VAL	0	0.038	0.014	24.068	0.004	0.004	0.000	0.000	0.000	0.000
121	A	712	GLY	0	0.028	0.026	27.699	0.001	0.001	0.000	0.000	0.000	0.000
122	A	713	LYS	1	0.892	0.945	22.329	-0.126	-0.126	0.000	0.000	0.000	0.000
123	A	714	VAL	0	-0.004	-0.004	24.767	0.004	0.004	0.000	0.000	0.000	0.000
124	A	715	LEU	0	0.001	-0.007	26.905	0.000	0.000	0.000	0.000	0.000	0.000
125	A	716	SER	0	-0.017	0.001	28.600	0.000	0.000	0.000	0.000	0.000	0.000
126	A	717	PHE	0	-0.004	-0.004	26.633	0.000	0.000	0.000	0.000	0.000	0.000
127	A	718	ALA	0	-0.020	-0.020	28.718	0.000	0.000	0.000	0.000	0.000	0.000
128	A	719	PHE	0	-0.041	-0.022	30.870	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	720	GLU	-1	-0.956	-0.959	29.483	0.096	0.096	0.000	0.000	0.000	0.000
130	A	721	GLN	0	-0.011	0.003	29.499	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	722	LYS	1	0.956	0.961	31.879	-0.072	-0.072	0.000	0.000	0.000	0.000
132	A	723	SER	0	-0.010	0.000	32.506	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	724	PRO	0	0.009	-0.018	34.001	0.000	0.000	0.000	0.000	0.000	0.000
134	A	725	LYS	1	0.969	0.991	33.225	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	726	VAL	0	0.067	0.039	28.964	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	727	GLN	0	0.001	0.005	31.160	0.000	0.000	0.000	0.000	0.000	0.000
137	A	728	SER	0	-0.043	-0.015	33.524	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	729	GLU	-1	-0.899	-0.955	30.108	0.028	0.028	0.000	0.000	0.000	0.000
139	A	730	ALA	0	0.005	0.010	29.371	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	731	PHE	0	-0.010	-0.012	30.375	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	732	ASN	0	-0.015	-0.014	32.382	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	733	TRP	0	0.002	-0.005	24.245	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	734	VAL	0	0.039	0.023	29.527	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	735	ASN	0	0.033	0.030	30.779	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	736	ARG	1	0.916	0.951	26.651	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	737	SER	0	0.011	-0.006	27.765	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	738	ILE	0	-0.004	-0.001	29.551	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	739	ILE	0	-0.036	-0.010	32.618	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	740	GLU	-1	-0.899	-0.952	27.667	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	741	PHE	0	0.028	0.012	23.880	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	742	GLY	0	0.011	0.023	29.860	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	743	PHE	0	-0.001	-0.015	32.334	0.003	0.003	0.000	0.000	0.000	0.000
153	A	744	GLN	0	-0.090	-0.038	29.910	0.002	0.002	0.000	0.000	0.000	0.000
154	A	745	LEU	0	-0.005	-0.013	30.005	0.004	0.004	0.000	0.000	0.000	0.000
155	A	746	GLN	0	0.019	0.006	33.037	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	747	PRO	0	0.005	0.002	35.480	0.002	0.002	0.000	0.000	0.000	0.000
157	A	748	LYS	1	0.952	0.972	38.518	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	749	THR	0	0.080	0.043	34.331	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	750	LEU	0	0.064	0.045	33.692	0.001	0.001	0.000	0.000	0.000	0.000
160	A	751	ILE	0	-0.029	-0.023	36.513	0.000	0.000	0.000	0.000	0.000	0.000
161	A	752	GLU	-1	-0.958	-0.984	38.917	0.039	0.039	0.000	0.000	0.000	0.000
162	A	753	ASP	-1	-0.896	-0.953	34.260	0.050	0.050	0.000	0.000	0.000	0.000
163	A	754	VAL	0	0.003	-0.023	36.947	0.000	0.000	0.000	0.000	0.000	0.000
164	A	755	ARG	1	0.842	0.925	38.904	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	756	LYS	1	0.919	0.970	36.579	-0.052	-0.052	0.000	0.000	0.000	0.000
166	A	757	GLY	0	0.008	0.007	39.096	0.000	0.000	0.000	0.000	0.000	0.000
167	A	758	VAL	0	-0.006	-0.016	39.838	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	759	GLN	0	-0.077	-0.045	43.176	0.000	0.000	0.000	0.000	0.000	0.000
169	A	760	SER	0	0.021	0.038	40.941	0.002	0.002	0.000	0.000	0.000	0.000
170	A	761	THR	0	0.015	-0.011	43.203	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	762	ASN	0	0.016	0.005	40.747	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	763	PRO	0	0.045	0.008	42.560	0.000	0.000	0.000	0.000	0.000	0.000
173	A	764	THR	0	0.006	0.002	38.290	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	765	VAL	0	-0.028	-0.012	37.228	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	766	ARG	1	0.912	0.985	39.264	-0.027	-0.027	0.000	0.000	0.000	0.000
176	A	767	ALA	0	-0.016	-0.007	41.754	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	768	SER	0	0.019	0.012	36.565	0.000	0.000	0.000	0.000	0.000	0.000
178	A	769	ALA	0	0.025	0.015	38.143	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	770	ILE	0	-0.021	-0.028	39.364	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	771	GLN	0	-0.006	-0.009	39.566	0.000	0.000	0.000	0.000	0.000	0.000
181	A	772	MET	0	0.000	0.016	34.872	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	773	VAL	0	-0.035	-0.020	38.499	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	774	GLY	0	0.041	0.021	41.610	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	775	THR	0	0.005	-0.002	36.328	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	776	MET	0	-0.002	-0.007	37.781	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	777	SER	0	-0.052	-0.027	39.841	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	778	MET	0	0.008	0.015	39.134	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	779	TYR	0	-0.051	-0.032	36.022	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	780	MET	0	-0.059	-0.022	39.566	0.001	0.001	0.000	0.000	0.000	0.000
190	A	781	GLY	0	0.026	0.032	43.061	0.000	0.000	0.000	0.000	0.000	0.000
191	A	782	LYS	1	1.002	0.962	46.528	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	783	ALA	0	0.025	0.020	48.138	0.001	0.001	0.000	0.000	0.000	0.000
193	A	784	LEU	0	0.009	0.014	42.571	0.001	0.001	0.000	0.000	0.000	0.000
194	A	785	MET	0	0.022	0.013	46.431	0.002	0.002	0.000	0.000	0.000	0.000
195	A	786	MET	0	0.020	0.011	48.993	0.000	0.000	0.000	0.000	0.000	0.000
196	A	787	PHE	0	-0.093	-0.025	45.906	0.001	0.001	0.000	0.000	0.000	0.000
197	A	788	PHE	0	0.057	0.007	42.748	0.002	0.002	0.000	0.000	0.000	0.000
198	A	789	ASP	-1	-0.819	-0.905	48.791	0.015	0.015	0.000	0.000	0.000	0.000
199	A	790	SER	0	-0.039	-0.011	51.736	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	791	GLU	-1	-0.875	-0.918	47.915	0.027	0.027	0.000	0.000	0.000	0.000
201	A	792	LYS	1	0.969	0.966	51.655	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	793	PRO	0	0.057	0.025	53.169	0.000	0.000	0.000	0.000	0.000	0.000
203	A	794	ALA	0	0.005	0.010	53.459	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	795	LEU	0	0.005	0.007	46.648	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	796	LYS	1	0.889	0.935	49.915	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	797	SER	0	-0.021	-0.006	51.701	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	798	GLN	0	0.003	0.000	46.563	0.000	0.000	0.000	0.000	0.000	0.000
208	A	799	ILE	0	-0.001	-0.018	46.165	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	800	GLN	0	-0.033	-0.031	48.121	0.000	0.000	0.000	0.000	0.000	0.000
210	A	801	VAL	0	0.016	0.020	49.717	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	802	GLU	-1	-0.950	-0.979	43.578	0.010	0.010	0.000	0.000	0.000	0.000
212	A	803	PHE	0	0.000	-0.009	46.045	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	804	ASP	-1	-0.885	-0.935	47.684	0.007	0.007	0.000	0.000	0.000	0.000
214	A	805	LYS	1	0.840	0.926	47.028	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	806	ASN	0	0.003	-0.001	42.982	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	807	VAL	0	-0.023	0.007	45.454	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	808	GLY	0	-0.073	-0.037	47.151	0.000	0.000	0.000	0.000	0.000	0.000
218	A	809	GLU	-1	-0.939	-0.952	44.552	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	810	LYS	1	0.925	0.953	42.691	0.009	0.009	0.000	0.000	0.000	0.000
220	A	811	PRO	0	0.005	0.008	38.634	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	812	PRO	0	-0.008	-0.010	36.048	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	813	LYS	1	0.921	0.954	35.382	0.019	0.019	0.000	0.000	0.000	0.000
223	A	814	PRO	0	0.009	0.006	31.422	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	815	VAL	0	-0.028	-0.010	28.960	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	816	ARG	1	0.891	0.959	22.177	0.010	0.010	0.000	0.000	0.000	0.000
226	A	817	GLY	0	-0.026	-0.024	24.905	0.005	0.005	0.000	0.000	0.000	0.000
227	A	818	VAL	0	-0.064	-0.017	25.387	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:592:ILE)