FMO DATABASE

FMODB ID: 8948Y

Calculation Name: 2W01-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W01

Chain ID: A

ChEMBL ID:

UniProt ID: P72951

Base Structure: X-ray

Registration Date: 2023-09-23

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	201
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2091424.688137
FMO2-HF: Nuclear repulsion	2016023.954129
FMO2-HF: Total energy	-75400.734007
FMO2-MP2: Total energy	-75620.35852

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:435:MET)

Summations of interaction energy for fragment #1(A:435: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.
-26.078	-33.448	41.06	-13.805	-19.886	0.002

Interaction energy analysis for fragmet #1(A:435:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.037

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	437	GLY	0	-0.024	-0.019	3.265	0.574	2.873	0.014	-1.080	-1.233	0.000
4	A	438	ASP	-1	-0.840	-0.900	2.630	-9.738	-7.117	1.113	-1.391	-2.343	-0.015
5	A	439	ARG	1	0.866	0.928	4.555	1.545	1.697	-0.001	-0.014	-0.137	0.000
6	A	440	ARG	1	0.853	0.925	2.410	2.075	2.163	1.801	-0.517	-1.373	-0.005
7	A	441	PRO	0	-0.005	0.003	8.219	0.343	0.343	0.000	0.000	0.000	0.000
8	A	442	ILE	0	-0.014	0.001	7.091	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	443	THR	0	0.011	-0.015	10.326	-0.051	-0.051	0.000	0.000	0.000	0.000
10	A	444	ILE	0	-0.056	-0.027	12.084	0.139	0.139	0.000	0.000	0.000	0.000
11	A	445	LEU	0	0.035	0.036	14.365	-0.100	-0.100	0.000	0.000	0.000	0.000
12	A	446	THR	0	-0.035	-0.026	16.889	0.097	0.097	0.000	0.000	0.000	0.000
13	A	447	SER	0	0.055	0.016	19.387	-0.051	-0.051	0.000	0.000	0.000	0.000
14	A	448	ASP	-1	-0.830	-0.892	22.737	0.368	0.368	0.000	0.000	0.000	0.000
15	A	449	LEU	0	0.020	0.015	25.664	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	450	ARG	1	0.717	0.826	27.558	-0.313	-0.313	0.000	0.000	0.000	0.000
17	A	451	GLY	0	0.045	0.034	31.163	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	452	PHE	0	0.019	0.011	30.240	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	453	THR	0	0.011	-0.012	29.042	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	454	SER	0	-0.072	-0.038	31.550	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	455	THR	0	-0.052	-0.033	34.946	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	456	SER	0	-0.060	-0.032	32.831	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	457	GLU	-1	-0.915	-0.964	34.781	0.212	0.212	0.000	0.000	0.000	0.000
24	A	458	GLY	0	-0.076	-0.029	36.891	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	459	LEU	0	-0.057	-0.017	35.497	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	460	ASN	0	-0.020	-0.027	37.947	0.008	0.008	0.000	0.000	0.000	0.000
27	A	461	PRO	0	0.029	-0.008	33.719	0.007	0.007	0.000	0.000	0.000	0.000
28	A	462	GLU	-1	-0.896	-0.947	33.191	0.172	0.172	0.000	0.000	0.000	0.000
29	A	463	GLU	-1	-0.845	-0.903	33.883	0.164	0.164	0.000	0.000	0.000	0.000
30	A	464	VAL	0	0.021	0.021	30.536	0.008	0.008	0.000	0.000	0.000	0.000
31	A	465	VAL	0	0.015	0.002	28.237	0.015	0.015	0.000	0.000	0.000	0.000
32	A	466	LYS	1	0.838	0.919	29.235	-0.158	-0.158	0.000	0.000	0.000	0.000
33	A	467	VAL	0	0.031	0.013	31.020	0.002	0.002	0.000	0.000	0.000	0.000
34	A	468	LEU	0	0.003	0.007	26.499	0.008	0.008	0.000	0.000	0.000	0.000
35	A	469	ASN	0	-0.048	-0.025	25.579	0.037	0.037	0.000	0.000	0.000	0.000
36	A	470	ILE	0	-0.028	-0.001	26.749	0.006	0.006	0.000	0.000	0.000	0.000
37	A	471	TYR	0	0.006	-0.014	24.778	0.002	0.002	0.000	0.000	0.000	0.000
38	A	472	PHE	0	0.006	-0.012	22.314	0.011	0.011	0.000	0.000	0.000	0.000
39	A	473	GLY	0	-0.009	0.001	22.796	0.024	0.024	0.000	0.000	0.000	0.000
40	A	474	LYS	1	0.832	0.913	24.266	-0.208	-0.208	0.000	0.000	0.000	0.000
41	A	475	MET	0	-0.016	-0.006	22.369	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	476	ALA	0	0.010	0.001	19.967	0.026	0.026	0.000	0.000	0.000	0.000
43	A	477	ASP	-1	-0.866	-0.896	20.322	0.253	0.253	0.000	0.000	0.000	0.000
44	A	478	VAL	0	-0.006	0.001	21.721	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	479	ILE	0	0.018	-0.006	16.246	0.002	0.002	0.000	0.000	0.000	0.000
46	A	480	THR	0	-0.066	-0.043	17.041	0.035	0.035	0.000	0.000	0.000	0.000
47	A	481	HIS	0	-0.145	-0.078	17.981	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	482	HIS	0	-0.029	-0.021	18.123	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	483	GLY	0	0.013	0.013	14.890	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	484	GLY	0	-0.007	0.005	12.663	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	485	THR	0	-0.064	-0.061	8.447	-0.082	-0.082	0.000	0.000	0.000	0.000
52	A	486	ILE	0	0.024	0.007	11.559	0.087	0.087	0.000	0.000	0.000	0.000
53	A	487	ASP	-1	-0.823	-0.907	9.275	2.469	2.469	0.000	0.000	0.000	0.000
54	A	488	GLU	-1	-0.909	-0.948	11.712	1.201	1.201	0.000	0.000	0.000	0.000
55	A	489	PHE	0	0.027	0.019	14.820	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	490	MET	0	-0.063	0.005	18.263	0.041	0.041	0.000	0.000	0.000	0.000
57	A	491	GLY	0	0.019	0.012	20.600	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	492	ASP	-1	-0.768	-0.883	24.044	0.329	0.329	0.000	0.000	0.000	0.000
59	A	493	GLY	0	0.042	0.031	22.639	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	494	ILE	0	-0.060	-0.030	18.087	0.037	0.037	0.000	0.000	0.000	0.000
61	A	495	LEU	0	-0.022	-0.004	13.407	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	496	VAL	0	0.021	-0.001	13.695	0.090	0.090	0.000	0.000	0.000	0.000
63	A	497	LEU	0	-0.055	-0.019	8.087	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	498	PHE	0	0.051	0.028	10.937	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	499	GLY	0	0.076	0.040	8.206	-0.058	-0.058	0.000	0.000	0.000	0.000
66	A	500	ALA	0	-0.015	0.002	4.558	-0.608	-0.483	-0.001	-0.027	-0.098	0.000
67	A	501	PRO	0	0.039	0.028	3.371	-0.645	0.079	0.167	-0.218	-0.674	0.001
68	A	502	THR	0	-0.036	-0.011	3.278	-3.705	-2.916	0.049	-0.435	-0.402	-0.004
69	A	503	SER	0	-0.014	-0.005	6.051	0.163	0.163	0.000	0.000	0.000	0.000
70	A	504	GLN	0	-0.091	-0.058	8.397	-0.119	-0.119	0.000	0.000	0.000	0.000
71	A	505	GLN	0	-0.030	-0.029	12.135	0.038	0.038	0.000	0.000	0.000	0.000
72	A	506	ASP	-1	-0.752	-0.858	15.110	0.054	0.054	0.000	0.000	0.000	0.000
73	A	507	ASP	-1	-0.751	-0.868	10.566	0.171	0.171	0.000	0.000	0.000	0.000
74	A	508	ALA	0	0.021	0.007	13.961	0.065	0.065	0.000	0.000	0.000	0.000
75	A	509	LEU	0	-0.005	-0.005	16.614	0.019	0.019	0.000	0.000	0.000	0.000
76	A	510	ARG	1	0.743	0.858	12.121	-0.219	-0.219	0.000	0.000	0.000	0.000
77	A	511	ALA	0	-0.010	0.007	15.728	0.024	0.024	0.000	0.000	0.000	0.000
78	A	512	VAL	0	0.000	-0.015	17.607	0.011	0.011	0.000	0.000	0.000	0.000
79	A	513	ALA	0	-0.004	0.008	21.201	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	514	CYS	0	0.016	0.021	19.204	0.011	0.011	0.000	0.000	0.000	0.000
81	A	515	GLY	0	0.042	0.010	21.205	0.007	0.007	0.000	0.000	0.000	0.000
82	A	516	VAL	0	-0.024	-0.015	22.853	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	517	GLU	-1	-0.776	-0.873	23.932	0.193	0.193	0.000	0.000	0.000	0.000
84	A	518	MET	0	-0.014	-0.008	21.170	0.004	0.004	0.000	0.000	0.000	0.000
85	A	519	GLN	0	0.023	-0.008	25.327	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	520	LEU	0	-0.061	-0.021	28.326	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	521	ALA	0	0.030	0.008	27.139	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	522	LEU	0	-0.009	-0.011	29.042	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	523	ARG	1	0.807	0.891	30.492	-0.162	-0.162	0.000	0.000	0.000	0.000
90	A	524	GLU	-1	-0.900	-0.947	31.272	0.162	0.162	0.000	0.000	0.000	0.000
91	A	525	VAL	0	0.030	0.011	29.614	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	526	ASN	0	0.011	0.004	32.934	0.001	0.001	0.000	0.000	0.000	0.000
93	A	527	GLN	0	-0.027	0.009	35.641	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	528	GLN	0	-0.010	-0.006	33.083	0.003	0.003	0.000	0.000	0.000	0.000
95	A	529	VAL	0	0.000	-0.006	33.718	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	530	THR	0	-0.002	-0.014	36.761	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	531	GLY	0	-0.044	-0.017	40.053	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	532	LEU	0	-0.081	-0.044	36.039	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	533	GLY	0	-0.023	-0.002	40.376	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	534	LEU	0	-0.050	-0.014	37.382	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	535	GLN	0	-0.015	-0.017	39.480	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	536	PRO	0	-0.029	-0.009	36.914	0.009	0.009	0.000	0.000	0.000	0.000
103	A	537	LEU	0	0.020	0.011	30.292	0.003	0.003	0.000	0.000	0.000	0.000
104	A	538	GLU	-1	-0.877	-0.937	33.050	0.186	0.186	0.000	0.000	0.000	0.000
105	A	539	MET	0	0.005	-0.001	24.535	0.007	0.007	0.000	0.000	0.000	0.000
106	A	540	GLY	0	0.031	0.036	27.842	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	541	ILE	0	0.025	-0.006	22.121	0.034	0.034	0.000	0.000	0.000	0.000
108	A	542	GLY	0	-0.023	-0.003	22.588	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	543	ILE	0	-0.002	0.002	17.802	0.051	0.051	0.000	0.000	0.000	0.000
110	A	544	ASN	0	-0.018	-0.019	17.488	-0.092	-0.092	0.000	0.000	0.000	0.000
111	A	545	THR	0	0.000	0.015	14.278	0.037	0.037	0.000	0.000	0.000	0.000
112	A	546	GLY	0	0.026	0.024	13.822	-0.068	-0.068	0.000	0.000	0.000	0.000
113	A	547	GLU	-1	-0.883	-0.946	11.235	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	548	VAL	0	-0.068	-0.030	8.755	0.068	0.068	0.000	0.000	0.000	0.000
115	A	549	VAL	0	-0.018	-0.012	6.702	-0.277	-0.277	0.000	0.000	0.000	0.000
116	A	550	VAL	0	0.013	0.003	3.220	-0.357	-0.054	1.077	-0.299	-1.080	-0.001
117	A	551	GLY	0	0.024	-0.007	2.168	-1.273	-1.715	5.738	-3.462	-1.835	0.005
118	A	552	ASN	0	-0.038	-0.028	2.077	-11.034	-18.412	13.568	-0.735	-5.455	-0.001
119	A	553	ILE	0	0.018	0.015	3.700	-0.531	-0.464	0.016	0.046	-0.128	0.002
120	A	554	GLY	0	0.002	-0.005	7.426	-0.355	-0.355	0.000	0.000	0.000	0.000
121	A	555	SER	0	-0.034	-0.011	10.291	-0.126	-0.126	0.000	0.000	0.000	0.000
122	A	556	GLU	-1	-0.806	-0.912	10.742	0.467	0.467	0.000	0.000	0.000	0.000
123	A	557	LYS	1	0.837	0.904	11.950	-0.344	-0.344	0.000	0.000	0.000	0.000
124	A	558	ARG	1	0.958	0.979	12.244	-0.838	-0.838	0.000	0.000	0.000	0.000
125	A	559	THR	0	-0.020	0.014	6.734	0.135	0.135	0.000	0.000	0.000	0.000
126	A	560	LYS	1	0.781	0.847	7.659	-2.074	-2.074	0.000	0.000	0.000	0.000
127	A	561	TYR	0	0.003	-0.019	2.109	-3.363	-10.081	17.519	-5.673	-5.128	0.020
128	A	562	GLY	0	0.040	0.022	5.850	-0.720	-0.720	0.000	0.000	0.000	0.000
129	A	563	VAL	0	0.023	0.014	6.501	1.001	1.001	0.000	0.000	0.000	0.000
130	A	564	VAL	0	-0.021	-0.007	9.000	-0.404	-0.404	0.000	0.000	0.000	0.000
131	A	565	GLY	0	0.056	0.013	10.996	-0.113	-0.113	0.000	0.000	0.000	0.000
132	A	566	ALA	0	-0.015	-0.013	13.917	0.011	0.011	0.000	0.000	0.000	0.000
133	A	567	GLN	0	0.070	0.043	14.808	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	568	VAL	0	0.071	0.047	12.625	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	569	ASN	0	-0.018	-0.018	15.850	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	570	LEU	0	-0.010	-0.002	19.036	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	571	THR	0	0.011	0.006	16.847	-0.059	-0.059	0.000	0.000	0.000	0.000
138	A	572	TYR	0	0.053	-0.017	17.022	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	573	ARG	1	0.841	0.926	21.502	-0.484	-0.484	0.000	0.000	0.000	0.000
140	A	574	ILE	0	-0.043	-0.011	21.535	-0.034	-0.034	0.000	0.000	0.000	0.000
141	A	575	GLU	-1	-0.770	-0.880	23.099	0.313	0.313	0.000	0.000	0.000	0.000
142	A	576	SER	0	-0.056	-0.032	25.130	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	577	TYR	0	-0.059	-0.043	27.839	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	578	THR	0	-0.039	0.011	27.560	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	579	THR	0	-0.027	-0.022	30.347	0.004	0.004	0.000	0.000	0.000	0.000
146	A	580	GLY	0	0.075	0.029	31.689	0.007	0.007	0.000	0.000	0.000	0.000
147	A	581	GLY	0	-0.053	-0.018	31.208	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	582	GLN	0	-0.029	-0.004	30.286	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	583	ILE	0	0.029	0.012	24.172	0.024	0.024	0.000	0.000	0.000	0.000
150	A	584	PHE	0	-0.025	-0.001	25.994	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	585	ILE	0	0.009	0.002	22.108	0.034	0.034	0.000	0.000	0.000	0.000
152	A	586	SER	0	0.039	0.000	20.138	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	587	SER	0	0.037	0.009	22.916	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	588	THR	0	0.023	0.013	18.674	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	589	THR	0	-0.022	-0.022	18.006	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	590	LEU	0	0.035	0.023	19.680	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	591	GLU	-1	-0.955	-0.988	22.084	0.043	0.043	0.000	0.000	0.000	0.000
158	A	592	ALA	0	-0.063	-0.023	16.944	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	593	ALA	0	-0.006	0.012	18.731	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	594	GLY	0	0.013	-0.002	20.601	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	595	ASP	-1	-0.862	-0.933	24.056	0.031	0.031	0.000	0.000	0.000	0.000
162	A	596	ARG	1	0.834	0.916	23.679	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	597	VAL	0	-0.002	0.013	22.981	0.012	0.012	0.000	0.000	0.000	0.000
164	A	598	HIS	0	-0.039	-0.019	26.142	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	599	VAL	0	-0.022	-0.018	28.254	0.014	0.014	0.000	0.000	0.000	0.000
166	A	600	ASN	0	-0.002	-0.004	30.850	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	601	GLY	0	-0.006	-0.004	32.577	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	602	ASN	0	-0.080	-0.032	30.901	0.011	0.011	0.000	0.000	0.000	0.000
169	A	603	ARG	1	0.964	0.995	31.198	-0.170	-0.170	0.000	0.000	0.000	0.000
170	A	604	THR	0	0.015	0.015	30.853	0.010	0.010	0.000	0.000	0.000	0.000
171	A	605	VAL	0	-0.012	-0.011	28.498	0.001	0.001	0.000	0.000	0.000	0.000
172	A	606	GLN	0	0.004	-0.006	29.938	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	607	PRO	0	0.001	0.018	26.496	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	608	LYS	1	0.978	0.973	28.921	-0.222	-0.222	0.000	0.000	0.000	0.000
175	A	609	GLY	0	0.019	0.017	27.371	0.022	0.022	0.000	0.000	0.000	0.000
176	A	610	VAL	0	-0.042	-0.014	25.075	0.006	0.006	0.000	0.000	0.000	0.000
177	A	611	LYS	1	0.771	0.879	25.244	-0.177	-0.177	0.000	0.000	0.000	0.000
178	A	612	ASP	-1	-0.782	-0.877	28.610	0.113	0.113	0.000	0.000	0.000	0.000
179	A	613	PRO	0	-0.006	-0.015	28.855	0.016	0.016	0.000	0.000	0.000	0.000
180	A	614	VAL	0	-0.020	-0.003	24.900	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	615	VAL	0	-0.009	-0.005	27.619	0.000	0.000	0.000	0.000	0.000	0.000
182	A	616	ILE	0	-0.058	-0.018	25.382	0.008	0.008	0.000	0.000	0.000	0.000
183	A	617	TRP	0	0.006	-0.028	25.986	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	618	ASP	-1	-0.823	-0.891	27.269	0.180	0.180	0.000	0.000	0.000	0.000
185	A	619	VAL	0	0.005	-0.011	24.956	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	620	ALA	0	0.019	0.015	28.399	0.006	0.006	0.000	0.000	0.000	0.000
187	A	621	GLY	0	0.032	-0.005	28.731	0.003	0.003	0.000	0.000	0.000	0.000
188	A	622	VAL	0	-0.081	-0.029	23.844	0.003	0.003	0.000	0.000	0.000	0.000
189	A	623	GLY	0	0.092	0.061	27.152	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	624	GLU	-1	-0.858	-0.911	27.494	0.041	0.041	0.000	0.000	0.000	0.000
191	A	625	PRO	0	-0.085	-0.050	24.347	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	626	TYR	0	-0.008	-0.026	20.039	0.001	0.001	0.000	0.000	0.000	0.000
193	A	627	ASN	0	-0.075	-0.058	26.766	0.005	0.005	0.000	0.000	0.000	0.000
194	A	628	LEU	0	0.008	0.032	25.216	0.002	0.002	0.000	0.000	0.000	0.000
195	A	629	SER	0	0.013	-0.030	29.266	0.002	0.002	0.000	0.000	0.000	0.000
196	A	630	LEU	0	-0.001	0.012	29.086	0.001	0.001	0.000	0.000	0.000	0.000
197	A	631	ALA	0	-0.005	-0.003	32.409	0.000	0.000	0.000	0.000	0.000	0.000
198	A	632	VAL	0	-0.002	0.006	35.639	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	633	GLU	-1	-0.902	-0.947	35.696	0.064	0.064	0.000	0.000	0.000	0.000
200	A	634	GLU	-1	-0.962	-0.982	39.083	0.067	0.067	0.000	0.000	0.000	0.000
201	A	635	GLN	0	-0.102	-0.043	40.047	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:435:MET)