FMO DATABASE

FMODB ID: 94N82

Calculation Name: 3NWC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NWC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZY2

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:

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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1763295.664554
FMO2-HF: Nuclear repulsion	1693859.01761
FMO2-HF: Total energy	-69436.646944
FMO2-MP2: Total energy	-69641.913761

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:487:MET)

Summations of interaction energy for fragment #1(A:487:MET)

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.
-25.642	-16.14	28.136	-12.891	-24.745	-0.018

Interaction energy analysis for fragmet #1(A:487:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.000

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	489	LEU	0	-0.013	0.002	3.432	0.000	1.508	0.001	-0.611	-0.898	0.001
4	A	490	GLU	-1	-0.762	-0.883	3.458	-2.772	-2.368	0.028	-0.192	-0.239	-0.001
5	A	491	SER	0	-0.074	-0.052	5.454	0.218	0.218	0.000	0.000	0.000	0.000
6	A	492	SER	0	0.018	-0.038	2.250	0.370	-1.117	6.596	-2.051	-3.059	0.002
7	A	493	GLU	-1	-0.888	-0.931	2.227	-13.282	-8.944	3.666	-2.982	-5.022	-0.025
8	A	494	ARG	1	0.773	0.866	3.355	2.683	2.753	0.034	0.190	-0.295	0.000
9	A	495	GLU	-1	-0.756	-0.857	4.961	0.031	0.031	0.000	0.000	0.000	0.000
10	A	496	LEU	0	0.048	0.032	2.914	-0.528	0.488	0.150	-0.212	-0.954	0.000
11	A	497	ILE	0	0.025	0.021	5.104	0.100	0.166	-0.001	-0.002	-0.062	0.000
12	A	498	ALA	0	-0.054	-0.028	8.044	0.152	0.152	0.000	0.000	0.000	0.000
13	A	499	ALA	0	0.000	-0.007	8.145	0.035	0.035	0.000	0.000	0.000	0.000
14	A	500	GLU	-1	-0.905	-0.955	7.794	1.233	1.233	0.000	0.000	0.000	0.000
15	A	501	ALA	0	-0.010	-0.005	10.862	-0.065	-0.065	0.000	0.000	0.000	0.000
16	A	502	GLN	0	-0.075	-0.055	12.970	0.012	0.012	0.000	0.000	0.000	0.000
17	A	503	ARG	1	0.820	0.898	12.027	-0.956	-0.956	0.000	0.000	0.000	0.000
18	A	504	GLU	-1	-0.970	-0.969	15.231	0.267	0.267	0.000	0.000	0.000	0.000
19	A	505	VAL	0	-0.091	-0.039	17.218	-0.037	-0.037	0.000	0.000	0.000	0.000
20	A	506	ARG	1	0.851	0.937	16.397	-0.229	-0.229	0.000	0.000	0.000	0.000
21	A	507	GLY	0	0.088	0.051	20.172	0.013	0.013	0.000	0.000	0.000	0.000
22	A	508	ASN	0	-0.015	-0.022	21.457	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	509	ARG	1	1.001	1.002	21.554	-0.205	-0.205	0.000	0.000	0.000	0.000
24	A	510	ALA	0	-0.005	-0.013	24.620	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	511	ALA	0	-0.001	-0.002	24.247	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	512	GLU	-1	-0.887	-0.948	23.849	0.313	0.313	0.000	0.000	0.000	0.000
27	A	513	GLU	-1	-0.888	-0.957	27.015	0.141	0.141	0.000	0.000	0.000	0.000
28	A	514	LEU	0	0.013	0.011	28.914	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	515	LYS	1	0.943	1.010	26.688	-0.300	-0.300	0.000	0.000	0.000	0.000
30	A	516	ARG	1	0.907	0.947	30.880	-0.167	-0.167	0.000	0.000	0.000	0.000
31	A	517	SER	0	-0.010	-0.019	33.814	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	518	GLY	0	-0.023	-0.007	35.537	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	519	ILE	0	-0.077	-0.036	34.747	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	520	GLY	0	0.012	0.013	34.288	0.011	0.011	0.000	0.000	0.000	0.000
35	A	521	GLY	0	0.042	0.009	32.889	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	522	ILE	0	-0.020	-0.014	28.135	0.010	0.010	0.000	0.000	0.000	0.000
37	A	523	TYR	0	-0.055	-0.038	25.978	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	524	GLY	0	0.055	0.043	23.801	0.006	0.006	0.000	0.000	0.000	0.000
39	A	525	THR	0	-0.030	-0.020	19.939	0.013	0.013	0.000	0.000	0.000	0.000
40	A	526	LEU	0	-0.003	-0.013	17.485	0.014	0.014	0.000	0.000	0.000	0.000
41	A	527	ALA	0	0.006	0.004	15.322	0.084	0.084	0.000	0.000	0.000	0.000
42	A	528	GLU	-1	-0.912	-0.944	15.749	0.516	0.516	0.000	0.000	0.000	0.000
43	A	529	LEU	0	-0.091	-0.046	18.344	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	530	ILE	0	-0.034	-0.006	13.183	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	531	LYS	1	0.962	0.994	13.184	-1.022	-1.022	0.000	0.000	0.000	0.000
46	A	532	VAL	0	0.031	0.004	6.854	-0.212	-0.212	0.000	0.000	0.000	0.000
47	A	533	LYS	1	0.823	0.911	10.297	-1.072	-1.072	0.000	0.000	0.000	0.000
48	A	534	ASP	-1	-0.866	-0.937	6.918	2.843	2.843	0.000	0.000	0.000	0.000
49	A	535	GLU	-1	-0.925	-0.956	2.689	1.292	2.070	1.368	-0.797	-1.349	0.006
50	A	536	ALA	0	0.017	0.012	3.025	4.599	6.261	1.738	-1.004	-2.395	-0.011
51	A	537	TYR	0	-0.020	-0.030	2.850	-3.922	-2.672	1.476	-1.049	-1.677	-0.015
52	A	538	ALA	0	0.005	0.003	3.160	-3.081	-1.800	0.761	-0.626	-1.415	0.000
53	A	539	LEU	0	0.022	0.009	2.415	-5.787	-8.376	10.896	-3.400	-4.907	0.029
54	A	540	ALA	0	0.016	0.009	3.648	-2.487	-2.973	0.006	0.773	-0.293	0.004
55	A	541	ILE	0	-0.012	-0.012	5.511	-0.922	-0.922	0.000	0.000	0.000	0.000
56	A	542	GLU	-1	-0.802	-0.880	7.224	0.694	0.694	0.000	0.000	0.000	0.000
57	A	543	VAL	0	-0.019	-0.009	7.284	-0.595	-0.595	0.000	0.000	0.000	0.000
58	A	544	ALA	0	-0.048	-0.022	9.432	-0.319	-0.319	0.000	0.000	0.000	0.000
59	A	545	LEU	0	-0.009	-0.010	11.439	-0.248	-0.248	0.000	0.000	0.000	0.000
60	A	546	GLY	0	0.071	0.044	12.764	-0.193	-0.193	0.000	0.000	0.000	0.000
61	A	547	ASN	0	0.012	-0.023	14.430	0.029	0.029	0.000	0.000	0.000	0.000
62	A	548	ARG	1	0.805	0.912	17.203	-0.474	-0.474	0.000	0.000	0.000	0.000
63	A	549	ALA	0	0.061	0.043	14.680	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	550	ASP	-1	-0.842	-0.926	16.699	0.487	0.487	0.000	0.000	0.000	0.000
65	A	551	ASN	0	-0.110	-0.058	19.949	-0.072	-0.072	0.000	0.000	0.000	0.000
66	A	552	VAL	0	0.032	0.015	21.931	0.030	0.030	0.000	0.000	0.000	0.000
67	A	553	VAL	0	0.025	0.014	22.741	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	554	VAL	0	-0.053	-0.037	25.529	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	555	GLU	-1	-0.884	-0.953	29.311	0.265	0.265	0.000	0.000	0.000	0.000
70	A	556	ASP	-1	-0.824	-0.923	31.956	0.203	0.203	0.000	0.000	0.000	0.000
71	A	557	GLU	-1	-0.847	-0.961	33.613	0.193	0.193	0.000	0.000	0.000	0.000
72	A	558	LEU	0	0.001	0.014	34.961	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	559	VAL	0	-0.029	-0.009	32.604	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	560	ALA	0	0.001	0.006	32.024	0.000	0.000	0.000	0.000	0.000	0.000
75	A	561	GLU	-1	-0.945	-0.973	33.349	0.148	0.148	0.000	0.000	0.000	0.000
76	A	562	LYS	1	0.910	0.951	36.674	-0.170	-0.170	0.000	0.000	0.000	0.000
77	A	563	ALA	0	0.046	0.021	32.326	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	564	ILE	0	0.000	-0.004	32.704	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	565	LYS	1	0.909	0.950	34.934	-0.137	-0.137	0.000	0.000	0.000	0.000
80	A	566	TYR	0	-0.010	0.007	34.190	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	567	LEU	0	0.005	-0.006	30.648	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	568	LYS	1	0.903	0.954	34.547	-0.142	-0.142	0.000	0.000	0.000	0.000
83	A	569	GLU	-1	-0.962	-0.970	37.480	0.095	0.095	0.000	0.000	0.000	0.000
84	A	570	HIS	1	0.884	0.941	36.191	-0.133	-0.133	0.000	0.000	0.000	0.000
85	A	571	LYS	1	0.923	0.972	36.215	-0.094	-0.094	0.000	0.000	0.000	0.000
86	A	572	LEU	0	0.029	0.027	31.335	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	573	GLY	0	0.019	0.024	30.299	0.014	0.014	0.000	0.000	0.000	0.000
88	A	574	ARG	1	0.917	0.941	28.977	-0.173	-0.173	0.000	0.000	0.000	0.000
89	A	575	LEU	0	0.072	0.036	25.360	0.009	0.009	0.000	0.000	0.000	0.000
90	A	576	THR	0	-0.038	-0.009	24.556	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	577	PHE	0	0.018	0.004	25.639	0.022	0.022	0.000	0.000	0.000	0.000
92	A	578	LEU	0	-0.020	-0.014	22.193	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	579	PRO	0	0.012	0.014	26.816	0.008	0.008	0.000	0.000	0.000	0.000
94	A	580	LEU	0	0.053	0.034	26.103	0.001	0.001	0.000	0.000	0.000	0.000
95	A	581	ASN	0	0.010	0.010	29.456	0.011	0.011	0.000	0.000	0.000	0.000
96	A	582	LYS	1	0.864	0.932	31.402	-0.202	-0.202	0.000	0.000	0.000	0.000
97	A	583	ILE	0	-0.077	-0.025	25.199	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	584	LYS	1	0.976	0.973	27.354	-0.226	-0.226	0.000	0.000	0.000	0.000
99	A	585	PRO	0	-0.006	0.004	23.805	0.018	0.018	0.000	0.000	0.000	0.000
100	A	586	LYS	1	0.843	0.946	20.397	-0.433	-0.433	0.000	0.000	0.000	0.000
101	A	587	HIS	0	0.020	-0.006	21.496	0.039	0.039	0.000	0.000	0.000	0.000
102	A	588	VAL	0	0.014	0.017	17.125	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	589	ASP	-1	-0.947	-0.971	20.361	0.230	0.230	0.000	0.000	0.000	0.000
104	A	590	SER	0	-0.034	-0.024	19.677	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	591	SER	0	0.002	-0.007	19.490	0.024	0.024	0.000	0.000	0.000	0.000
106	A	592	VAL	0	-0.024	-0.009	15.269	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	593	GLY	0	0.065	0.022	13.683	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	594	LEU	0	-0.005	0.015	9.715	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	595	PRO	0	0.008	0.007	12.151	0.074	0.074	0.000	0.000	0.000	0.000
110	A	596	ALA	0	0.069	0.028	11.227	0.090	0.090	0.000	0.000	0.000	0.000
111	A	597	VAL	0	-0.052	-0.042	12.155	0.137	0.137	0.000	0.000	0.000	0.000
112	A	598	ASP	-1	-0.886	-0.941	13.912	0.695	0.695	0.000	0.000	0.000	0.000
113	A	599	VAL	0	-0.047	-0.021	8.770	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	600	ILE	0	-0.027	0.001	11.012	0.331	0.331	0.000	0.000	0.000	0.000
115	A	601	GLU	-1	-0.957	-0.982	13.311	0.758	0.758	0.000	0.000	0.000	0.000
116	A	602	TYR	0	0.011	-0.011	16.470	0.012	0.012	0.000	0.000	0.000	0.000
117	A	603	ASP	-1	-0.856	-0.924	19.141	0.391	0.391	0.000	0.000	0.000	0.000
118	A	604	GLN	0	0.064	0.028	22.905	0.035	0.035	0.000	0.000	0.000	0.000
119	A	605	LYS	1	0.907	0.964	24.865	-0.320	-0.320	0.000	0.000	0.000	0.000
120	A	606	ILE	0	-0.030	-0.021	20.633	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	607	GLU	-1	-0.865	-0.938	22.552	0.423	0.423	0.000	0.000	0.000	0.000
122	A	608	ASN	0	-0.043	-0.025	22.879	0.029	0.029	0.000	0.000	0.000	0.000
123	A	609	ALA	0	-0.011	-0.010	22.920	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	610	VAL	0	0.041	0.023	17.410	0.014	0.014	0.000	0.000	0.000	0.000
125	A	611	LYS	1	0.995	0.993	18.638	-0.480	-0.480	0.000	0.000	0.000	0.000
126	A	612	PHE	0	-0.038	-0.010	20.511	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	613	ALA	0	-0.059	-0.029	17.388	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	614	LEU	0	0.038	0.009	12.786	0.007	0.007	0.000	0.000	0.000	0.000
129	A	615	GLY	0	-0.021	-0.002	15.932	0.017	0.017	0.000	0.000	0.000	0.000
130	A	616	ASP	-1	-0.917	-0.977	18.358	0.386	0.386	0.000	0.000	0.000	0.000
131	A	617	THR	0	-0.009	0.005	11.949	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	618	VAL	0	-0.037	0.001	13.210	0.063	0.063	0.000	0.000	0.000	0.000
133	A	619	ILE	0	0.000	0.006	6.933	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	620	VAL	0	-0.004	-0.009	9.386	-0.052	-0.052	0.000	0.000	0.000	0.000
135	A	621	ASN	0	0.050	0.008	8.098	0.030	0.030	0.000	0.000	0.000	0.000
136	A	622	SER	0	0.013	0.011	8.370	-0.176	-0.176	0.000	0.000	0.000	0.000
137	A	623	MET	0	0.055	0.026	10.579	0.092	0.092	0.000	0.000	0.000	0.000
138	A	624	GLU	-1	-0.940	-0.978	13.298	-0.226	-0.226	0.000	0.000	0.000	0.000
139	A	625	GLU	-1	-0.944	-0.975	13.405	-0.062	-0.062	0.000	0.000	0.000	0.000
140	A	626	ALA	0	0.038	0.021	13.490	0.050	0.050	0.000	0.000	0.000	0.000
141	A	627	ARG	1	0.879	0.932	15.586	0.154	0.154	0.000	0.000	0.000	0.000
142	A	628	PRO	0	-0.019	-0.015	18.635	0.012	0.012	0.000	0.000	0.000	0.000
143	A	629	HIS	0	0.031	-0.002	17.687	0.016	0.016	0.000	0.000	0.000	0.000
144	A	630	ILE	0	0.006	0.022	18.331	0.028	0.028	0.000	0.000	0.000	0.000
145	A	631	GLY	0	0.009	0.009	20.264	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	632	LYS	1	0.869	0.945	21.538	-0.130	-0.130	0.000	0.000	0.000	0.000
147	A	633	VAL	0	-0.016	-0.012	16.843	0.009	0.009	0.000	0.000	0.000	0.000
148	A	634	ARG	1	0.829	0.926	14.286	-0.623	-0.623	0.000	0.000	0.000	0.000
149	A	635	MET	0	-0.038	-0.003	12.807	0.021	0.021	0.000	0.000	0.000	0.000
150	A	636	VAL	0	-0.006	0.005	7.432	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	637	THR	0	-0.034	-0.046	7.853	0.031	0.031	0.000	0.000	0.000	0.000
152	A	638	ILE	0	0.003	-0.004	2.304	0.083	0.469	0.776	-0.218	-0.945	0.000
153	A	639	GLU	-1	-0.803	-0.876	2.758	-5.287	-4.030	0.642	-0.708	-1.191	-0.008
154	A	640	GLY	0	-0.025	0.005	4.748	0.245	0.293	-0.001	-0.002	-0.044	0.000
155	A	641	GLU	-1	-0.884	-0.919	6.705	-0.257	-0.257	0.000	0.000	0.000	0.000
156	A	642	LEU	0	-0.024	-0.018	10.048	0.111	0.111	0.000	0.000	0.000	0.000
157	A	643	TYR	0	-0.002	-0.005	12.523	-0.096	-0.096	0.000	0.000	0.000	0.000
158	A	644	GLU	-1	-0.913	-0.967	15.504	0.342	0.342	0.000	0.000	0.000	0.000
159	A	645	ARG	1	0.917	0.952	17.960	-0.298	-0.298	0.000	0.000	0.000	0.000
160	A	646	SER	0	-0.039	-0.023	20.386	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	647	GLY	0	0.036	0.013	21.050	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	648	ALA	0	-0.068	-0.012	20.150	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	649	ILE	0	0.003	-0.002	16.201	0.027	0.027	0.000	0.000	0.000	0.000
164	A	650	THR	0	-0.018	-0.003	13.706	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	651	GLY	0	0.048	0.010	12.460	0.016	0.016	0.000	0.000	0.000	0.000
166	A	652	GLY	0	-0.045	-0.016	12.153	0.011	0.011	0.000	0.000	0.000	0.000
167	A	653	HIS	0	-0.042	-0.015	10.651	0.013	0.013	0.000	0.000	0.000	0.000
168	A	654	PHE	0	0.030	0.008	8.517	0.092	0.092	0.000	0.000	0.000	0.000
169	A	655	ARG	1	0.817	0.910	9.157	0.847	0.847	0.000	0.000	0.000	0.000
170	A	656	ALA	0	-0.012	-0.011	11.680	0.016	0.016	0.000	0.000	0.000	0.000
171	A	657	ARG	1	0.918	0.955	15.222	0.223	0.223	0.000	0.000	0.000	0.000
172	A	658	GLY	0	0.031	0.020	17.767	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	659	LEU	0	-0.019	-0.022	19.125	0.012	0.012	0.000	0.000	0.000	0.000
174	A	660	ALA	0	0.011	0.008	20.681	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	661	VAL	0	0.005	-0.005	19.739	0.020	0.020	0.000	0.000	0.000	0.000
176	A	662	ASP	-1	-0.936	-0.957	22.022	-0.290	-0.290	0.000	0.000	0.000	0.000
177	A	663	THR	0	0.001	-0.007	21.630	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	664	THR	0	-0.002	0.000	23.216	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	665	LYS	1	0.988	0.984	22.283	0.439	0.439	0.000	0.000	0.000	0.000
180	A	666	LEU	0	0.031	0.013	26.910	0.017	0.017	0.000	0.000	0.000	0.000
181	A	667	ARG	1	0.920	0.971	28.307	0.227	0.227	0.000	0.000	0.000	0.000
182	A	668	LEU	0	0.002	0.013	27.970	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:487:MET)