FMO DATABASE

FMODB ID: 7222K

Calculation Name: 4F2H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F2H

Chain ID: A

ChEMBL ID:

UniProt ID: P32917

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

Apendix: None

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	191
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2236307.987663
FMO2-HF: Nuclear repulsion	2160641.794544
FMO2-HF: Total energy	-75666.19312
FMO2-MP2: Total energy	-75889.661385

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:584:SER)

Summations of interaction energy for fragment #1(A:584:SER)

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.
-21.868	-20.632	17.414	-10.363	-8.285	-0.08

Interaction energy analysis for fragmet #1(A:584:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.004

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	586	VAL	0	0.030	0.009	2.637	-4.162	-1.717	0.285	-1.232	-1.498	0.005
4	A	587	ASP	-1	-0.754	-0.873	1.838	-21.310	-23.309	17.127	-8.732	-6.395	-0.086
5	A	588	SER	0	-0.040	-0.003	3.953	1.745	2.535	0.002	-0.399	-0.392	0.001
6	A	589	ILE	0	-0.018	-0.014	5.829	0.427	0.427	0.000	0.000	0.000	0.000
7	A	590	GLN	0	0.032	0.006	7.240	0.438	0.438	0.000	0.000	0.000	0.000
8	A	591	SER	0	0.027	0.037	7.058	0.126	0.126	0.000	0.000	0.000	0.000
9	A	592	VAL	0	-0.010	0.008	9.533	0.213	0.213	0.000	0.000	0.000	0.000
10	A	593	LEU	0	0.001	0.006	11.585	0.083	0.083	0.000	0.000	0.000	0.000
11	A	594	THR	0	0.013	-0.016	11.680	0.082	0.082	0.000	0.000	0.000	0.000
12	A	595	THR	0	0.012	0.006	12.715	0.079	0.079	0.000	0.000	0.000	0.000
13	A	596	ILE	0	0.006	0.007	15.275	0.074	0.074	0.000	0.000	0.000	0.000
14	A	597	SER	0	0.012	0.007	17.257	0.058	0.058	0.000	0.000	0.000	0.000
15	A	598	SER	0	-0.020	-0.023	17.100	0.043	0.043	0.000	0.000	0.000	0.000
16	A	599	ILE	0	0.046	0.010	18.464	0.044	0.044	0.000	0.000	0.000	0.000
17	A	600	LEU	0	-0.042	-0.020	21.227	0.040	0.040	0.000	0.000	0.000	0.000
18	A	601	SER	0	-0.027	-0.029	22.375	0.038	0.038	0.000	0.000	0.000	0.000
19	A	602	LEU	0	0.004	0.008	23.543	0.023	0.023	0.000	0.000	0.000	0.000
20	A	603	LYS	1	0.880	0.928	24.532	0.203	0.203	0.000	0.000	0.000	0.000
21	A	604	ARG	1	0.918	0.979	25.371	0.215	0.215	0.000	0.000	0.000	0.000
22	A	605	GLU	-1	-0.841	-0.907	29.058	-0.160	-0.160	0.000	0.000	0.000	0.000
23	A	606	LYS	1	0.862	0.935	31.003	0.122	0.122	0.000	0.000	0.000	0.000
24	A	607	PRO	0	0.008	0.014	28.780	0.008	0.008	0.000	0.000	0.000	0.000
25	A	608	ASP	-1	-0.804	-0.880	32.092	-0.122	-0.122	0.000	0.000	0.000	0.000
26	A	609	ASN	0	-0.064	-0.059	33.432	0.005	0.005	0.000	0.000	0.000	0.000
27	A	610	LEU	0	-0.002	0.005	26.137	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	611	ALA	0	0.007	0.010	28.968	0.013	0.013	0.000	0.000	0.000	0.000
29	A	612	ILE	0	-0.004	-0.003	23.921	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	613	ILE	0	-0.023	-0.011	24.927	0.017	0.017	0.000	0.000	0.000	0.000
31	A	614	LEU	0	0.013	0.007	21.896	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	615	GLN	0	0.010	-0.008	21.586	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	616	ILE	0	0.021	0.002	20.521	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	617	ASP	-1	-0.792	-0.871	19.018	-0.406	-0.406	0.000	0.000	0.000	0.000
35	A	618	PHE	0	0.087	0.020	19.405	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	619	THR	0	-0.068	-0.037	20.476	0.015	0.015	0.000	0.000	0.000	0.000
37	A	620	LYS	1	0.827	0.909	15.255	0.605	0.605	0.000	0.000	0.000	0.000
38	A	621	LEU	0	-0.060	-0.017	15.135	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	622	LYS	1	0.814	0.884	11.255	0.353	0.353	0.000	0.000	0.000	0.000
40	A	623	GLU	-1	-0.768	-0.848	14.026	-0.250	-0.250	0.000	0.000	0.000	0.000
41	A	624	GLU	-1	-0.769	-0.872	17.444	-0.271	-0.271	0.000	0.000	0.000	0.000
42	A	625	ASP	-1	-0.858	-0.936	19.276	-0.161	-0.161	0.000	0.000	0.000	0.000
43	A	626	SER	0	-0.018	-0.022	16.649	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	627	LEU	0	-0.029	-0.021	18.724	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	628	ILE	0	0.010	0.008	22.180	0.012	0.012	0.000	0.000	0.000	0.000
46	A	629	VAL	0	0.010	0.019	18.794	0.011	0.011	0.000	0.000	0.000	0.000
47	A	630	VAL	0	-0.019	0.003	20.500	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	631	TYR	0	-0.038	-0.028	22.697	0.007	0.007	0.000	0.000	0.000	0.000
49	A	632	ASN	0	0.030	0.001	24.214	0.011	0.011	0.000	0.000	0.000	0.000
50	A	633	SER	0	-0.014	-0.027	22.111	0.009	0.009	0.000	0.000	0.000	0.000
51	A	634	LEU	0	-0.031	-0.010	24.509	0.003	0.003	0.000	0.000	0.000	0.000
52	A	635	LYS	1	0.847	0.909	27.005	0.140	0.140	0.000	0.000	0.000	0.000
53	A	636	ALA	0	0.027	0.033	26.555	0.010	0.010	0.000	0.000	0.000	0.000
54	A	637	LEU	0	0.022	-0.002	24.808	0.009	0.009	0.000	0.000	0.000	0.000
55	A	638	THR	0	-0.095	-0.062	28.725	0.009	0.009	0.000	0.000	0.000	0.000
56	A	639	ILE	0	-0.011	0.005	30.978	0.009	0.009	0.000	0.000	0.000	0.000
57	A	640	LYS	1	0.852	0.952	30.433	0.153	0.153	0.000	0.000	0.000	0.000
58	A	641	PHE	0	-0.018	-0.006	28.621	0.003	0.003	0.000	0.000	0.000	0.000
59	A	642	ALA	0	0.065	0.027	33.532	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	643	ARG	1	0.830	0.886	35.712	0.131	0.131	0.000	0.000	0.000	0.000
61	A	644	LEU	0	0.022	0.035	28.529	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	645	GLN	0	-0.045	-0.027	31.837	0.005	0.005	0.000	0.000	0.000	0.000
63	A	646	PHE	0	0.009	0.000	28.683	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	647	CYS	0	-0.049	-0.025	28.388	0.014	0.014	0.000	0.000	0.000	0.000
65	A	648	PHE	0	0.040	0.036	25.231	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	649	VAL	0	-0.006	-0.005	25.649	0.019	0.019	0.000	0.000	0.000	0.000
67	A	650	ASP	-1	-0.700	-0.850	25.348	-0.318	-0.318	0.000	0.000	0.000	0.000
68	A	651	ARG	1	0.887	0.930	21.924	0.338	0.338	0.000	0.000	0.000	0.000
69	A	652	ASN	0	-0.075	-0.043	23.993	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	653	ASN	0	0.030	0.016	26.587	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	654	TYR	0	-0.003	0.009	27.811	0.015	0.015	0.000	0.000	0.000	0.000
72	A	655	VAL	0	0.019	0.004	29.681	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	656	LEU	0	-0.035	0.007	27.403	0.016	0.016	0.000	0.000	0.000	0.000
74	A	657	ASP	-1	-0.796	-0.899	31.291	-0.148	-0.148	0.000	0.000	0.000	0.000
75	A	658	TYR	0	0.011	0.001	31.573	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	659	GLY	0	0.030	0.028	33.381	0.014	0.014	0.000	0.000	0.000	0.000
77	A	660	SER	0	0.040	0.001	33.672	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	661	VAL	0	0.034	0.009	29.741	0.004	0.004	0.000	0.000	0.000	0.000
79	A	662	LEU	0	-0.015	0.012	32.742	0.006	0.006	0.000	0.000	0.000	0.000
80	A	663	HIS	0	0.023	0.009	35.409	0.001	0.001	0.000	0.000	0.000	0.000
81	A	664	LYS	1	0.792	0.890	35.576	0.158	0.158	0.000	0.000	0.000	0.000
82	A	665	ILE	0	0.013	0.018	29.582	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	666	ASP	-1	-0.803	-0.845	33.542	-0.112	-0.112	0.000	0.000	0.000	0.000
84	A	667	SER	0	-0.001	0.001	33.469	0.007	0.007	0.000	0.000	0.000	0.000
85	A	668	LEU	0	0.019	0.005	25.979	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	669	ASP	-1	-0.855	-0.938	29.362	-0.130	-0.130	0.000	0.000	0.000	0.000
87	A	670	SER	0	-0.046	-0.050	31.824	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	671	ILE	0	-0.018	-0.003	25.711	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	672	SER	0	-0.020	-0.016	27.414	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	673	ASN	0	0.045	0.008	28.450	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	674	LEU	0	-0.038	-0.020	28.768	0.001	0.001	0.000	0.000	0.000	0.000
92	A	675	LYS	1	0.794	0.890	24.635	0.206	0.206	0.000	0.000	0.000	0.000
93	A	676	SER	0	-0.044	-0.019	28.294	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	677	LYS	1	0.806	0.926	31.573	0.181	0.181	0.000	0.000	0.000	0.000
95	A	678	SER	0	0.033	0.016	32.691	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	679	SER	0	-0.014	-0.042	33.641	0.005	0.005	0.000	0.000	0.000	0.000
97	A	680	SER	0	-0.005	-0.010	35.643	0.003	0.003	0.000	0.000	0.000	0.000
98	A	681	THR	0	0.004	0.015	35.173	0.003	0.003	0.000	0.000	0.000	0.000
99	A	682	GLN	0	-0.032	-0.013	30.350	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	683	PHE	0	0.011	0.007	27.377	0.013	0.013	0.000	0.000	0.000	0.000
101	A	684	SER	0	0.044	0.025	30.302	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	685	PRO	0	0.024	0.017	28.552	0.013	0.013	0.000	0.000	0.000	0.000
103	A	686	ILE	0	0.061	0.018	31.219	0.012	0.012	0.000	0.000	0.000	0.000
104	A	687	TRP	0	-0.011	0.003	32.021	0.006	0.006	0.000	0.000	0.000	0.000
105	A	688	LEU	0	0.014	0.017	29.776	0.009	0.009	0.000	0.000	0.000	0.000
106	A	689	LYS	1	0.914	0.947	33.825	0.164	0.164	0.000	0.000	0.000	0.000
107	A	690	ASN	0	-0.012	-0.020	35.838	0.008	0.008	0.000	0.000	0.000	0.000
108	A	691	THR	0	-0.053	-0.021	36.692	0.011	0.011	0.000	0.000	0.000	0.000
109	A	692	LEU	0	-0.060	-0.033	34.022	0.005	0.005	0.000	0.000	0.000	0.000
110	A	693	TYR	0	-0.060	-0.053	34.877	0.001	0.001	0.000	0.000	0.000	0.000
111	A	694	PRO	0	0.021	0.019	39.335	0.000	0.000	0.000	0.000	0.000	0.000
112	A	695	GLU	-1	-0.900	-0.941	42.500	-0.103	-0.103	0.000	0.000	0.000	0.000
113	A	696	ASN	0	-0.066	-0.028	40.566	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	697	ILE	0	-0.022	-0.011	35.731	0.001	0.001	0.000	0.000	0.000	0.000
115	A	698	HIS	0	-0.014	-0.011	39.075	0.002	0.002	0.000	0.000	0.000	0.000
116	A	699	GLU	-1	-0.776	-0.836	36.507	-0.134	-0.134	0.000	0.000	0.000	0.000
117	A	700	HIS	1	0.832	0.896	33.890	0.125	0.125	0.000	0.000	0.000	0.000
118	A	701	LEU	0	0.015	0.011	31.719	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	702	GLY	0	-0.014	-0.007	28.712	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	703	ILE	0	-0.039	-0.021	26.030	0.005	0.005	0.000	0.000	0.000	0.000
121	A	704	VAL	0	0.030	0.002	21.536	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	705	ALA	0	0.001	0.016	22.212	0.018	0.018	0.000	0.000	0.000	0.000
123	A	706	VAL	0	0.033	0.019	17.266	-0.053	-0.053	0.000	0.000	0.000	0.000
124	A	707	SER	0	0.002	-0.009	17.774	0.046	0.046	0.000	0.000	0.000	0.000
125	A	708	ASN	0	0.051	0.031	15.341	-0.056	-0.056	0.000	0.000	0.000	0.000
126	A	709	SER	0	-0.062	-0.020	16.320	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	710	ASN	0	0.044	0.001	17.233	-0.076	-0.076	0.000	0.000	0.000	0.000
128	A	711	MET	0	0.029	0.040	15.442	0.066	0.066	0.000	0.000	0.000	0.000
129	A	712	GLU	-1	-0.851	-0.936	18.578	-0.362	-0.362	0.000	0.000	0.000	0.000
130	A	713	ALA	0	0.035	0.015	22.220	0.004	0.004	0.000	0.000	0.000	0.000
131	A	714	LYS	1	0.883	0.941	24.007	0.274	0.274	0.000	0.000	0.000	0.000
132	A	715	LYS	1	0.839	0.920	23.937	0.343	0.343	0.000	0.000	0.000	0.000
133	A	716	SER	0	0.037	0.028	19.067	0.017	0.017	0.000	0.000	0.000	0.000
134	A	717	ILE	0	0.022	-0.006	22.181	0.011	0.011	0.000	0.000	0.000	0.000
135	A	718	LEU	0	-0.008	0.008	17.003	0.029	0.029	0.000	0.000	0.000	0.000
136	A	719	PHE	0	0.038	0.021	19.723	0.007	0.007	0.000	0.000	0.000	0.000
137	A	720	GLN	0	-0.031	-0.008	23.330	0.055	0.055	0.000	0.000	0.000	0.000
138	A	721	ASP	-1	-0.781	-0.868	26.004	-0.269	-0.269	0.000	0.000	0.000	0.000
139	A	722	TYR	0	0.012	-0.020	24.609	0.030	0.030	0.000	0.000	0.000	0.000
140	A	723	ARG	1	0.880	0.908	29.275	0.253	0.253	0.000	0.000	0.000	0.000
141	A	724	CYS	0	-0.018	0.019	31.731	0.011	0.011	0.000	0.000	0.000	0.000
142	A	725	PHE	0	0.004	-0.011	31.245	0.012	0.012	0.000	0.000	0.000	0.000
143	A	726	THR	0	-0.101	-0.051	33.131	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	727	SER	0	0.029	0.018	34.248	0.007	0.007	0.000	0.000	0.000	0.000
145	A	728	PHE	0	0.048	0.016	36.707	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	729	GLY	0	0.018	0.014	38.523	0.001	0.001	0.000	0.000	0.000	0.000
147	A	730	ARG	1	0.755	0.863	32.233	0.156	0.156	0.000	0.000	0.000	0.000
148	A	731	ARG	1	0.979	0.975	30.284	0.195	0.195	0.000	0.000	0.000	0.000
149	A	732	ARG	1	0.755	0.847	24.774	0.320	0.320	0.000	0.000	0.000	0.000
150	A	733	PRO	0	0.013	0.020	28.359	0.016	0.016	0.000	0.000	0.000	0.000
151	A	734	ASN	0	0.004	-0.006	27.633	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	735	GLU	-1	-0.820	-0.911	24.291	-0.327	-0.327	0.000	0.000	0.000	0.000
153	A	736	LEU	0	0.018	0.013	18.758	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	737	LYS	1	0.827	0.928	19.406	0.433	0.433	0.000	0.000	0.000	0.000
155	A	738	ILE	0	0.026	0.002	14.628	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	739	LYS	1	0.830	0.907	12.531	1.285	1.285	0.000	0.000	0.000	0.000
157	A	740	VAL	0	-0.003	0.002	12.170	-0.175	-0.175	0.000	0.000	0.000	0.000
158	A	741	GLY	0	-0.002	-0.007	9.606	0.142	0.142	0.000	0.000	0.000	0.000
159	A	742	TYR	0	-0.036	-0.037	5.313	0.004	0.004	0.000	0.000	0.000	0.000
160	A	743	LEU	0	-0.035	-0.006	8.145	0.348	0.348	0.000	0.000	0.000	0.000
161	A	744	ASN	0	-0.046	-0.023	6.647	-0.274	-0.274	0.000	0.000	0.000	0.000
162	A	745	VAL	0	-0.025	-0.015	9.890	0.234	0.234	0.000	0.000	0.000	0.000
163	A	746	ASP	-1	-0.785	-0.865	13.232	-0.810	-0.810	0.000	0.000	0.000	0.000
164	A	747	TYR	0	-0.025	-0.035	14.588	0.081	0.081	0.000	0.000	0.000	0.000
165	A	748	SER	0	0.001	-0.020	15.703	0.043	0.043	0.000	0.000	0.000	0.000
166	A	749	ASP	-1	-0.840	-0.892	18.144	-0.413	-0.413	0.000	0.000	0.000	0.000
167	A	750	LYS	1	0.742	0.843	20.451	0.513	0.513	0.000	0.000	0.000	0.000
168	A	751	ILE	0	-0.051	-0.027	17.712	0.009	0.009	0.000	0.000	0.000	0.000
169	A	752	ASP	-1	-0.772	-0.853	19.404	-0.417	-0.417	0.000	0.000	0.000	0.000
170	A	753	GLU	-1	-0.973	-0.994	17.785	-0.378	-0.378	0.000	0.000	0.000	0.000
171	A	754	LEU	0	-0.051	-0.011	14.383	0.020	0.020	0.000	0.000	0.000	0.000
172	A	755	VAL	0	-0.004	0.009	13.290	-0.063	-0.063	0.000	0.000	0.000	0.000
173	A	756	GLU	-1	-0.821	-0.925	9.407	-2.072	-2.072	0.000	0.000	0.000	0.000
174	A	757	ALA	0	0.004	-0.008	9.137	-0.067	-0.067	0.000	0.000	0.000	0.000
175	A	758	SER	0	0.019	0.015	7.072	0.063	0.063	0.000	0.000	0.000	0.000
176	A	759	SER	0	0.010	-0.003	8.841	0.191	0.191	0.000	0.000	0.000	0.000
177	A	760	TRP	0	0.018	-0.003	12.395	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	761	THR	0	0.056	0.024	14.628	0.011	0.011	0.000	0.000	0.000	0.000
179	A	762	PHE	0	0.038	0.033	12.397	0.017	0.017	0.000	0.000	0.000	0.000
180	A	763	VAL	0	0.007	0.017	13.924	0.041	0.041	0.000	0.000	0.000	0.000
181	A	764	LEU	0	-0.008	-0.008	16.150	0.049	0.049	0.000	0.000	0.000	0.000
182	A	765	GLU	-1	-0.789	-0.876	17.700	-0.134	-0.134	0.000	0.000	0.000	0.000
183	A	766	THR	0	-0.026	-0.025	16.039	0.045	0.045	0.000	0.000	0.000	0.000
184	A	767	LEU	0	-0.027	-0.001	18.671	0.032	0.032	0.000	0.000	0.000	0.000
185	A	768	CYS	0	-0.030	-0.018	21.451	0.032	0.032	0.000	0.000	0.000	0.000
186	A	769	TYR	0	-0.010	-0.024	18.930	0.026	0.026	0.000	0.000	0.000	0.000
187	A	770	SER	0	-0.053	-0.029	20.728	0.018	0.018	0.000	0.000	0.000	0.000
188	A	771	PHE	0	-0.060	-0.042	23.330	0.012	0.012	0.000	0.000	0.000	0.000
189	A	772	GLY	0	-0.011	0.005	26.196	0.012	0.012	0.000	0.000	0.000	0.000
190	A	773	LEU	0	-0.065	-0.015	26.446	0.012	0.012	0.000	0.000	0.000	0.000
191	A	774	SER	0	0.013	0.009	24.045	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:584:SER)