FMO DATABASE

FMODB ID: Z6J9N

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	OptAll
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	-2651357.717224
FMO2-HF: Nuclear repulsion	2564044.970679
FMO2-HF: Total energy	-87312.746545
FMO2-MP2: Total energy	-87568.499256

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.
-10.45	-4.37	5.822	-3.536	-8.364	-0.013

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 : -0.011 / q_NPA : -0.028

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	0.048	0.031	3.809	-1.070	0.422	-0.008	-0.698	-0.786	0.002
4	A	595	ALA	0	0.033	0.002	6.455	0.550	0.550	0.000	0.000	0.000	0.000
5	A	596	GLU	-1	-0.873	-0.947	8.326	-0.223	-0.223	0.000	0.000	0.000	0.000
6	A	597	ILE	0	0.027	0.019	7.649	0.134	0.134	0.000	0.000	0.000	0.000
7	A	598	LEU	0	-0.041	-0.016	4.313	0.017	0.128	-0.001	-0.009	-0.101	0.000
8	A	599	ASN	0	0.006	0.012	8.919	0.135	0.135	0.000	0.000	0.000	0.000
9	A	600	GLY	0	0.054	0.023	12.450	0.000	0.000	0.000	0.000	0.000	0.000
10	A	601	LEU	0	-0.005	-0.020	8.584	0.000	0.000	0.000	0.000	0.000	0.000
11	A	602	VAL	0	-0.097	-0.058	12.935	0.042	0.042	0.000	0.000	0.000	0.000
12	A	603	ASP	-1	-0.790	-0.860	15.647	0.075	0.075	0.000	0.000	0.000	0.000
13	A	604	SER	0	0.025	0.019	18.279	0.009	0.009	0.000	0.000	0.000	0.000
14	A	605	ASN	0	-0.009	-0.016	21.458	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	606	TRP	0	0.050	0.006	20.274	0.003	0.003	0.000	0.000	0.000	0.000
16	A	607	LYS	1	0.942	0.975	20.185	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	608	ASN	0	-0.001	-0.006	17.860	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	609	ARG	1	0.750	0.855	15.670	-0.208	-0.208	0.000	0.000	0.000	0.000
19	A	610	LEU	0	-0.038	-0.015	15.422	0.017	0.017	0.000	0.000	0.000	0.000
20	A	611	ALA	0	0.024	0.018	16.235	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	612	ALA	0	-0.004	0.003	11.967	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	613	VAL	0	-0.030	-0.020	11.374	0.003	0.003	0.000	0.000	0.000	0.000
23	A	614	GLU	-1	-0.892	-0.963	12.560	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	615	GLN	0	-0.056	-0.028	10.534	0.040	0.040	0.000	0.000	0.000	0.000
25	A	616	LEU	0	-0.012	-0.012	5.788	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	617	LEU	0	-0.036	-0.031	9.268	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	618	GLY	0	0.016	0.021	11.795	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	619	GLU	-1	-0.858	-0.932	6.661	-0.991	-0.991	0.000	0.000	0.000	0.000
29	A	620	ILE	0	-0.028	-0.019	6.441	-0.115	-0.115	0.000	0.000	0.000	0.000
30	A	621	SER	0	-0.014	-0.005	8.425	0.050	0.050	0.000	0.000	0.000	0.000
31	A	622	GLY	0	-0.023	0.003	8.458	0.075	0.075	0.000	0.000	0.000	0.000
32	A	623	PHE	0	-0.016	0.002	2.826	-2.195	-0.406	0.552	-0.748	-1.593	-0.009
33	A	624	ASP	-1	-0.823	-0.926	5.373	-0.082	-0.082	0.000	0.000	0.000	0.000
34	A	625	ALA	0	0.026	0.003	6.968	0.162	0.162	0.000	0.000	0.000	0.000
35	A	626	LYS	1	0.856	0.923	9.393	0.234	0.234	0.000	0.000	0.000	0.000
36	A	627	GLN	0	0.034	0.037	2.038	-3.042	-1.627	2.284	-1.424	-2.274	-0.006
37	A	628	ALA	0	0.012	-0.006	7.086	0.126	0.126	0.000	0.000	0.000	0.000
38	A	629	GLY	0	0.000	-0.005	6.925	0.150	0.150	0.000	0.000	0.000	0.000
39	A	630	ILE	0	0.005	0.014	2.571	0.228	-0.064	1.949	-0.281	-1.375	-0.001
40	A	631	SER	0	0.070	0.032	4.807	0.150	0.217	-0.001	-0.002	-0.064	0.000
41	A	632	GLN	0	0.009	0.000	7.565	0.075	0.075	0.000	0.000	0.000	0.000
42	A	633	ILE	0	-0.019	-0.006	2.734	-1.015	-0.149	0.700	-0.228	-1.338	0.001
43	A	634	LEU	0	0.044	0.032	2.790	-0.400	0.217	0.348	-0.144	-0.821	0.000
44	A	635	ILE	0	0.052	0.025	4.895	-0.085	-0.070	-0.001	-0.002	-0.012	0.000
45	A	636	ARG	1	0.871	0.938	7.768	-0.988	-0.988	0.000	0.000	0.000	0.000
46	A	637	THR	0	-0.051	-0.024	5.367	0.180	0.180	0.000	0.000	0.000	0.000
47	A	638	ILE	0	-0.017	-0.004	7.978	-0.175	-0.175	0.000	0.000	0.000	0.000
48	A	639	SER	0	-0.062	-0.046	10.945	-0.097	-0.097	0.000	0.000	0.000	0.000
49	A	640	GLY	0	-0.020	-0.006	11.861	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	641	ARG	1	0.833	0.925	8.593	-1.197	-1.197	0.000	0.000	0.000	0.000
51	A	642	LYS	1	0.947	0.968	13.863	-0.489	-0.489	0.000	0.000	0.000	0.000
52	A	643	PRO	0	0.045	0.020	17.164	0.014	0.014	0.000	0.000	0.000	0.000
53	A	644	GLY	0	-0.015	0.016	15.041	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	645	LEU	0	0.087	0.025	15.142	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	646	LYS	1	0.847	0.913	17.820	-0.318	-0.318	0.000	0.000	0.000	0.000
56	A	647	GLU	-1	-0.786	-0.861	18.153	0.227	0.227	0.000	0.000	0.000	0.000
57	A	648	MET	0	0.019	0.019	21.013	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	649	ASN	0	-0.012	0.002	21.969	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	650	PHE	0	0.077	0.020	22.016	0.010	0.010	0.000	0.000	0.000	0.000
60	A	651	GLN	0	0.023	0.020	21.382	0.003	0.003	0.000	0.000	0.000	0.000
61	A	652	VAL	0	0.023	0.001	17.069	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	653	LEU	0	-0.017	-0.008	17.463	0.022	0.022	0.000	0.000	0.000	0.000
63	A	654	LYS	1	0.878	0.936	18.158	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	655	PHE	0	0.039	0.005	16.027	0.002	0.002	0.000	0.000	0.000	0.000
65	A	656	LYS	1	0.829	0.901	13.583	-0.334	-0.334	0.000	0.000	0.000	0.000
66	A	657	LEU	0	-0.021	-0.011	13.682	0.031	0.031	0.000	0.000	0.000	0.000
67	A	658	ASP	-1	-0.740	-0.846	15.375	0.053	0.053	0.000	0.000	0.000	0.000
68	A	659	ILE	0	-0.002	0.029	9.008	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	660	ILE	0	-0.011	-0.010	11.118	0.006	0.006	0.000	0.000	0.000	0.000
70	A	661	ARG	1	0.777	0.874	12.304	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	662	SER	0	0.017	-0.012	12.007	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	663	VAL	0	-0.051	-0.016	7.512	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	664	ALA	0	-0.031	-0.026	10.136	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	665	GLU	-1	-0.847	-0.920	13.152	0.009	0.009	0.000	0.000	0.000	0.000
75	A	666	ASN	0	-0.062	-0.026	11.034	-0.055	-0.055	0.000	0.000	0.000	0.000
76	A	667	TYR	0	-0.065	-0.035	7.124	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	668	PRO	0	-0.005	-0.008	10.587	0.041	0.041	0.000	0.000	0.000	0.000
78	A	669	LEU	0	0.008	0.020	11.469	0.074	0.074	0.000	0.000	0.000	0.000
79	A	670	THR	0	0.009	0.013	13.222	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	671	THR	0	0.084	0.028	15.312	0.025	0.025	0.000	0.000	0.000	0.000
81	A	672	THR	0	0.013	0.004	15.472	0.003	0.003	0.000	0.000	0.000	0.000
82	A	673	THR	0	-0.016	-0.011	10.694	0.069	0.069	0.000	0.000	0.000	0.000
83	A	674	VAL	0	0.015	0.028	13.824	0.014	0.014	0.000	0.000	0.000	0.000
84	A	675	ASP	-1	-0.772	-0.875	16.499	0.215	0.215	0.000	0.000	0.000	0.000
85	A	676	LEU	0	-0.079	-0.023	12.554	0.001	0.001	0.000	0.000	0.000	0.000
86	A	677	VAL	0	0.011	-0.003	13.788	0.014	0.014	0.000	0.000	0.000	0.000
87	A	678	ILE	0	-0.002	0.010	16.926	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	679	ASN	0	0.012	0.003	19.662	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	680	GLU	-1	-0.729	-0.851	19.015	0.282	0.282	0.000	0.000	0.000	0.000
90	A	681	ILE	0	-0.030	-0.008	16.671	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	682	ILE	0	0.022	0.012	20.766	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	683	GLU	-1	-0.904	-0.944	23.802	0.182	0.182	0.000	0.000	0.000	0.000
93	A	684	LYS	1	0.748	0.856	21.206	-0.223	-0.223	0.000	0.000	0.000	0.000
94	A	685	LEU	0	0.007	0.018	24.388	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	686	ALA	0	-0.045	-0.024	26.531	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	687	ASP	-1	-0.833	-0.893	25.506	0.098	0.098	0.000	0.000	0.000	0.000
97	A	688	ALA	0	0.013	-0.006	27.848	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	689	LYS	1	0.844	0.932	26.585	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	690	ASN	0	-0.042	-0.045	22.647	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	691	GLY	0	0.034	0.036	23.627	0.006	0.006	0.000	0.000	0.000	0.000
101	A	692	ALA	0	0.000	-0.005	25.243	0.003	0.003	0.000	0.000	0.000	0.000
102	A	693	ALA	0	0.039	0.020	20.213	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	694	ALA	0	0.006	0.004	20.416	0.009	0.009	0.000	0.000	0.000	0.000
104	A	695	ALA	0	0.016	-0.004	21.448	0.007	0.007	0.000	0.000	0.000	0.000
105	A	696	ASP	-1	-0.791	-0.890	21.162	0.055	0.055	0.000	0.000	0.000	0.000
106	A	697	VAL	0	-0.051	-0.012	16.384	0.000	0.000	0.000	0.000	0.000	0.000
107	A	698	LEU	0	-0.010	0.004	18.549	0.009	0.009	0.000	0.000	0.000	0.000
108	A	699	SER	0	0.018	0.012	21.102	0.002	0.002	0.000	0.000	0.000	0.000
109	A	700	ALA	0	0.037	0.030	16.775	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	701	PHE	0	0.011	-0.018	14.189	0.007	0.007	0.000	0.000	0.000	0.000
111	A	702	ALA	0	-0.038	-0.008	18.324	0.002	0.002	0.000	0.000	0.000	0.000
112	A	703	GLU	-1	-0.822	-0.896	19.891	0.030	0.030	0.000	0.000	0.000	0.000
113	A	704	ALA	0	0.000	0.014	15.577	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	705	THR	0	-0.072	-0.044	17.498	0.011	0.011	0.000	0.000	0.000	0.000
115	A	706	LYS	1	0.911	0.931	19.769	-0.096	-0.096	0.000	0.000	0.000	0.000
116	A	707	LEU	0	0.043	0.034	23.566	0.011	0.011	0.000	0.000	0.000	0.000
117	A	708	GLU	-1	-0.816	-0.913	25.815	0.083	0.083	0.000	0.000	0.000	0.000
118	A	709	TYR	0	-0.077	-0.048	20.903	0.000	0.000	0.000	0.000	0.000	0.000
119	A	710	VAL	0	-0.005	0.001	21.143	0.009	0.009	0.000	0.000	0.000	0.000
120	A	711	VAL	0	0.040	0.014	23.800	0.002	0.002	0.000	0.000	0.000	0.000
121	A	712	GLY	0	0.030	0.024	27.527	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	713	LYS	1	0.817	0.892	22.316	-0.193	-0.193	0.000	0.000	0.000	0.000
123	A	714	VAL	0	-0.007	-0.013	24.551	0.003	0.003	0.000	0.000	0.000	0.000
124	A	715	LEU	0	-0.020	-0.005	26.850	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	716	SER	0	-0.033	-0.027	28.798	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	717	PHE	0	0.036	0.015	25.831	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	718	ALA	0	-0.006	-0.007	28.778	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	719	PHE	0	-0.029	-0.022	30.987	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	720	GLU	-1	-0.865	-0.912	28.930	0.135	0.135	0.000	0.000	0.000	0.000
130	A	721	GLN	0	0.002	0.022	29.457	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	722	LYS	1	0.843	0.892	32.012	-0.103	-0.103	0.000	0.000	0.000	0.000
132	A	723	SER	0	0.001	0.016	32.669	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	724	PRO	0	0.035	0.000	34.083	0.002	0.002	0.000	0.000	0.000	0.000
134	A	725	LYS	1	0.863	0.928	32.622	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	726	VAL	0	0.027	0.015	28.730	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	727	GLN	0	-0.010	-0.005	30.915	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	728	SER	0	-0.010	-0.024	33.454	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	729	GLU	-1	-0.788	-0.854	29.849	0.061	0.061	0.000	0.000	0.000	0.000
139	A	730	ALA	0	0.020	0.023	29.001	0.001	0.001	0.000	0.000	0.000	0.000
140	A	731	PHE	0	0.007	-0.006	30.041	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	732	ASN	0	-0.033	-0.041	32.220	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	733	TRP	0	0.019	-0.004	24.158	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	734	VAL	0	0.026	0.015	29.036	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	735	ASN	0	0.034	0.020	30.276	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	736	ARG	1	0.795	0.868	25.154	-0.058	-0.058	0.000	0.000	0.000	0.000
146	A	737	SER	0	-0.008	-0.014	27.229	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	738	ILE	0	0.004	-0.006	29.074	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	739	ILE	0	-0.025	0.004	32.292	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	740	GLU	-1	-0.827	-0.899	26.552	0.040	0.040	0.000	0.000	0.000	0.000
150	A	741	PHE	0	0.022	0.005	23.403	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	742	GLY	0	0.019	0.023	29.357	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	743	PHE	0	0.009	-0.008	31.891	0.005	0.005	0.000	0.000	0.000	0.000
153	A	744	GLN	0	-0.091	-0.039	29.206	0.001	0.001	0.000	0.000	0.000	0.000
154	A	745	LEU	0	-0.010	-0.024	29.609	0.007	0.007	0.000	0.000	0.000	0.000
155	A	746	GLN	0	0.004	0.002	32.562	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	747	PRO	0	0.004	0.004	34.982	0.002	0.002	0.000	0.000	0.000	0.000
157	A	748	LYS	1	0.873	0.925	38.133	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	749	THR	0	0.089	0.041	34.162	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	750	LEU	0	0.064	0.042	33.136	0.002	0.002	0.000	0.000	0.000	0.000
160	A	751	ILE	0	-0.011	-0.007	36.171	0.000	0.000	0.000	0.000	0.000	0.000
161	A	752	GLU	-1	-0.915	-0.961	38.973	0.057	0.057	0.000	0.000	0.000	0.000
162	A	753	ASP	-1	-0.841	-0.909	33.995	0.082	0.082	0.000	0.000	0.000	0.000
163	A	754	VAL	0	-0.011	-0.018	36.800	0.000	0.000	0.000	0.000	0.000	0.000
164	A	755	ARG	1	0.822	0.901	38.581	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	756	LYS	1	0.837	0.917	36.346	-0.078	-0.078	0.000	0.000	0.000	0.000
166	A	757	GLY	0	0.017	0.006	38.826	0.001	0.001	0.000	0.000	0.000	0.000
167	A	758	VAL	0	-0.020	-0.018	39.584	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	759	GLN	0	-0.073	-0.072	42.910	0.000	0.000	0.000	0.000	0.000	0.000
169	A	760	SER	0	0.016	0.037	40.314	0.000	0.000	0.000	0.000	0.000	0.000
170	A	761	THR	0	0.028	0.006	42.983	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	762	ASN	0	0.021	0.009	40.561	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	763	PRO	0	0.039	0.017	42.521	0.000	0.000	0.000	0.000	0.000	0.000
173	A	764	THR	0	0.022	0.008	38.102	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	765	VAL	0	-0.026	-0.001	36.992	0.000	0.000	0.000	0.000	0.000	0.000
175	A	766	ARG	1	0.873	0.951	38.970	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	767	ALA	0	-0.019	-0.009	41.247	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	768	SER	0	0.006	0.000	36.078	0.000	0.000	0.000	0.000	0.000	0.000
178	A	769	ALA	0	0.024	0.012	37.928	0.000	0.000	0.000	0.000	0.000	0.000
179	A	770	ILE	0	-0.021	-0.013	38.938	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	771	GLN	0	-0.012	-0.010	39.186	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	772	MET	0	-0.022	0.018	34.240	0.000	0.000	0.000	0.000	0.000	0.000
182	A	773	VAL	0	-0.001	-0.008	38.001	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	774	GLY	0	0.029	0.020	41.150	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	775	THR	0	-0.005	-0.010	35.924	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	776	MET	0	-0.018	-0.016	37.415	0.000	0.000	0.000	0.000	0.000	0.000
186	A	777	SER	0	-0.051	-0.039	39.464	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	778	MET	0	0.025	0.020	38.878	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	779	TYR	0	-0.023	-0.026	35.943	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	780	MET	0	-0.066	-0.016	39.346	0.001	0.001	0.000	0.000	0.000	0.000
190	A	781	GLY	0	0.033	0.033	42.866	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	782	LYS	1	0.923	0.938	46.304	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	783	ALA	0	0.034	0.019	47.620	0.000	0.000	0.000	0.000	0.000	0.000
193	A	784	LEU	0	0.007	0.008	42.200	0.001	0.001	0.000	0.000	0.000	0.000
194	A	785	MET	0	0.008	0.011	46.073	0.002	0.002	0.000	0.000	0.000	0.000
195	A	786	MET	0	0.043	0.023	48.714	0.000	0.000	0.000	0.000	0.000	0.000
196	A	787	PHE	0	-0.041	-0.005	45.258	0.001	0.001	0.000	0.000	0.000	0.000
197	A	788	PHE	0	0.022	-0.011	42.602	0.003	0.003	0.000	0.000	0.000	0.000
198	A	789	ASP	-1	-0.819	-0.893	48.761	0.027	0.027	0.000	0.000	0.000	0.000
199	A	790	SER	0	-0.009	0.007	51.325	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	791	GLU	-1	-0.832	-0.885	47.394	0.044	0.044	0.000	0.000	0.000	0.000
201	A	792	LYS	1	0.969	0.975	51.243	-0.041	-0.041	0.000	0.000	0.000	0.000
202	A	793	PRO	0	0.051	0.018	52.974	0.000	0.000	0.000	0.000	0.000	0.000
203	A	794	ALA	0	0.022	0.016	53.675	0.000	0.000	0.000	0.000	0.000	0.000
204	A	795	LEU	0	-0.006	0.007	46.465	0.000	0.000	0.000	0.000	0.000	0.000
205	A	796	LYS	1	0.851	0.909	49.521	-0.028	-0.028	0.000	0.000	0.000	0.000
206	A	797	SER	0	0.031	0.012	51.143	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	798	GLN	0	-0.042	-0.025	46.556	0.000	0.000	0.000	0.000	0.000	0.000
208	A	799	ILE	0	0.006	-0.002	45.858	0.000	0.000	0.000	0.000	0.000	0.000
209	A	800	GLN	0	-0.020	-0.027	47.723	0.000	0.000	0.000	0.000	0.000	0.000
210	A	801	VAL	0	-0.001	-0.003	49.225	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	802	GLU	-1	-0.825	-0.904	43.515	0.029	0.029	0.000	0.000	0.000	0.000
212	A	803	PHE	0	-0.010	0.007	45.547	0.000	0.000	0.000	0.000	0.000	0.000
213	A	804	ASP	-1	-0.842	-0.934	47.227	0.021	0.021	0.000	0.000	0.000	0.000
214	A	805	LYS	1	0.768	0.887	45.655	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	806	ASN	0	-0.029	-0.019	42.947	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	807	VAL	0	-0.034	-0.008	45.038	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	808	GLY	0	-0.043	-0.021	46.739	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	809	GLU	-1	-0.931	-0.950	44.312	0.013	0.013	0.000	0.000	0.000	0.000
219	A	810	LYS	1	0.906	0.950	42.308	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	811	PRO	0	0.012	0.013	38.523	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	812	PRO	0	-0.015	-0.015	35.734	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	813	LYS	1	0.922	0.955	34.650	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	814	PRO	0	-0.010	0.000	30.646	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	815	VAL	0	-0.037	-0.021	28.992	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	816	ARG	1	0.812	0.902	21.359	-0.046	-0.046	0.000	0.000	0.000	0.000
226	A	817	GLY	0	-0.020	-0.018	24.099	0.003	0.003	0.000	0.000	0.000	0.000
227	A	818	VAL	0	-0.067	-0.016	25.023	-0.002	-0.002	0.000	0.000	0.000	0.000

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