FMO DATABASE

FMODB ID: 4N4VN

Calculation Name: 2D2S-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D2S

Chain ID: A

ChEMBL ID:

UniProt ID: P38261

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	225
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2489173.423586
FMO2-HF: Nuclear repulsion	2400706.839597
FMO2-HF: Total energy	-88466.583989
FMO2-MP2: Total energy	-88727.407501

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:524:ACE )

Summations of interaction energy for fragment #1(A:524:ACE )

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.
1.78	2.449	-0.005	-0.348	-0.316	0

Interaction energy analysis for fragmet #1(A:524:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.035

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].
3	A	526	MET	0	-0.056	-0.021	3.855	1.495	2.164	-0.005	-0.348	-0.316
4	A	527	SER	0	0.001	0.008	7.213	0.075	0.075	0.000	0.000	0.000
5	A	528	SER	0	0.038	-0.003	9.818	0.039	0.039	0.000	0.000	0.000
6	A	529	THR	0	0.078	0.031	13.458	0.010	0.010	0.000	0.000	0.000
7	A	530	ALA	0	0.012	0.017	9.860	0.036	0.036	0.000	0.000	0.000
8	A	531	GLN	0	-0.014	0.006	11.836	0.039	0.039	0.000	0.000	0.000
9	A	532	ARG	1	0.946	0.962	13.370	0.128	0.128	0.000	0.000	0.000
10	A	533	LEU	0	0.024	0.000	13.702	0.018	0.018	0.000	0.000	0.000
11	A	534	LYS	1	0.994	0.996	9.538	0.046	0.046	0.000	0.000	0.000
12	A	535	PHE	0	0.022	0.000	14.644	0.003	0.003	0.000	0.000	0.000
13	A	536	LEU	0	-0.019	0.012	18.011	0.010	0.010	0.000	0.000	0.000
14	A	537	ASP	-1	-0.889	-0.924	16.613	0.087	0.087	0.000	0.000	0.000
15	A	538	GLU	-1	-0.942	-0.956	16.941	-0.049	-0.049	0.000	0.000	0.000
16	A	539	GLY	0	0.027	-0.002	19.988	0.004	0.004	0.000	0.000	0.000
17	A	540	VAL	0	0.020	-0.017	21.797	0.004	0.004	0.000	0.000	0.000
18	A	541	GLU	-1	-0.847	-0.916	19.951	0.058	0.058	0.000	0.000	0.000
19	A	542	GLU	-1	-0.940	-0.963	23.845	-0.019	-0.019	0.000	0.000	0.000
20	A	543	ILE	0	-0.007	0.003	26.075	0.000	0.000	0.000	0.000	0.000
21	A	544	ASP	-1	-0.856	-0.919	26.671	0.036	0.036	0.000	0.000	0.000
22	A	545	ILE	0	-0.084	-0.051	26.679	-0.001	-0.001	0.000	0.000	0.000
23	A	546	GLU	-1	-0.812	-0.938	30.286	-0.010	-0.010	0.000	0.000	0.000
24	A	547	LEU	0	0.000	0.009	32.132	-0.001	-0.001	0.000	0.000	0.000
25	A	548	ALA	0	-0.078	-0.021	32.550	0.000	0.000	0.000	0.000	0.000
26	A	549	ARG	1	0.800	0.907	30.848	0.006	0.006	0.000	0.000	0.000
27	A	550	LEU	0	-0.029	-0.019	36.532	-0.002	-0.002	0.000	0.000	0.000
28	A	551	ARG	1	0.897	0.974	34.145	0.009	0.009	0.000	0.000	0.000
29	A	552	PHE	0	0.033	-0.012	35.553	0.000	0.000	0.000	0.000	0.000
30	A	553	GLU	-1	-0.911	-0.942	36.511	-0.010	-0.010	0.000	0.000	0.000
31	A	554	SER	0	0.005	0.007	32.487	-0.001	-0.001	0.000	0.000	0.000
32	A	555	ALA	0	-0.014	0.001	31.906	0.000	0.000	0.000	0.000	0.000
33	A	556	VAL	0	0.011	-0.002	31.695	0.001	0.001	0.000	0.000	0.000
34	A	557	GLU	-1	-0.947	-0.976	32.572	-0.016	-0.016	0.000	0.000	0.000
35	A	558	THR	0	0.009	-0.003	26.948	-0.003	-0.003	0.000	0.000	0.000
36	A	559	LEU	0	-0.043	-0.014	28.074	0.000	0.000	0.000	0.000	0.000
37	A	560	LEU	0	0.016	0.008	28.561	0.002	0.002	0.000	0.000	0.000
38	A	561	ASP	-1	-0.911	-0.930	26.914	-0.034	-0.034	0.000	0.000	0.000
39	A	562	ILE	0	-0.044	-0.039	22.763	-0.002	-0.002	0.000	0.000	0.000
40	A	563	GLU	-1	-0.833	-0.944	24.370	0.019	0.019	0.000	0.000	0.000
41	A	564	SER	0	-0.025	-0.010	26.959	0.000	0.000	0.000	0.000	0.000
42	A	565	GLN	0	-0.058	-0.030	22.513	-0.012	-0.012	0.000	0.000	0.000
43	A	566	LEU	0	-0.075	-0.036	20.759	-0.002	-0.002	0.000	0.000	0.000
44	A	567	GLU	-1	-0.943	-0.961	23.122	0.011	0.011	0.000	0.000	0.000
45	A	568	ASP	-1	-0.895	-0.929	24.051	-0.028	-0.028	0.000	0.000	0.000
46	A	569	LEU	0	-0.162	-0.085	18.136	-0.005	-0.005	0.000	0.000	0.000
47	A	570	SER	0	-0.083	-0.039	19.629	0.012	0.012	0.000	0.000	0.000
48	A	571	NME	0	-0.001	0.001	21.912	-0.007	-0.007	0.000	0.000	0.000
49	A	577	ACE	0	-0.018	-0.021	12.588	0.003	0.003	0.000	0.000	0.000
50	A	578	LEU	0	0.033	0.014	13.173	-0.022	-0.022	0.000	0.000	0.000
51	A	579	MET	0	0.013	0.011	12.951	0.014	0.014	0.000	0.000	0.000
52	A	580	LEU	0	0.024	0.012	11.483	-0.006	-0.006	0.000	0.000	0.000
53	A	581	LEU	0	0.079	0.050	14.509	-0.015	-0.015	0.000	0.000	0.000
54	A	582	ASN	0	0.008	-0.011	17.711	0.005	0.005	0.000	0.000	0.000
55	A	583	LEU	0	-0.013	-0.009	14.861	-0.002	-0.002	0.000	0.000	0.000
56	A	584	ILE	0	0.041	0.015	16.130	-0.006	-0.006	0.000	0.000	0.000
57	A	585	SER	0	0.001	-0.007	19.616	-0.012	-0.012	0.000	0.000	0.000
58	A	586	LEU	0	-0.005	0.002	21.907	-0.005	-0.005	0.000	0.000	0.000
59	A	587	LYS	1	0.701	0.827	18.552	-0.087	-0.087	0.000	0.000	0.000
60	A	588	ILE	0	0.070	0.026	22.990	-0.006	-0.006	0.000	0.000	0.000
61	A	589	GLU	-1	-0.866	-0.922	25.759	0.033	0.033	0.000	0.000	0.000
62	A	590	GLN	0	-0.085	-0.040	25.947	-0.004	-0.004	0.000	0.000	0.000
63	A	591	ARG	1	0.849	0.922	23.446	-0.051	-0.051	0.000	0.000	0.000
64	A	592	ARG	1	0.892	0.966	29.118	-0.022	-0.022	0.000	0.000	0.000
65	A	593	GLU	-1	-0.969	-0.996	31.327	0.029	0.029	0.000	0.000	0.000
66	A	594	ALA	0	0.009	-0.003	31.726	-0.003	-0.003	0.000	0.000	0.000
67	A	595	ILE	0	-0.009	-0.009	31.313	-0.003	-0.003	0.000	0.000	0.000
68	A	596	SER	0	0.047	0.029	34.940	-0.003	-0.003	0.000	0.000	0.000
69	A	597	SER	0	-0.036	0.004	37.004	-0.003	-0.003	0.000	0.000	0.000
70	A	598	LYS	1	0.955	0.974	35.969	-0.022	-0.022	0.000	0.000	0.000
71	A	599	LEU	0	0.052	0.032	38.047	-0.002	-0.002	0.000	0.000	0.000
72	A	600	SER	0	0.002	-0.015	41.049	-0.001	-0.001	0.000	0.000	0.000
73	A	601	GLN	0	-0.041	-0.014	40.920	-0.002	-0.002	0.000	0.000	0.000
74	A	602	SER	0	-0.041	-0.014	42.723	-0.001	-0.001	0.000	0.000	0.000
75	A	603	ILE	0	0.011	0.011	44.587	-0.001	-0.001	0.000	0.000	0.000
76	A	604	LEU	0	-0.044	-0.047	46.695	-0.001	-0.001	0.000	0.000	0.000
77	A	605	SER	0	-0.111	-0.048	47.428	0.000	0.000	0.000	0.000	0.000
78	A	606	SER	0	-0.033	0.005	49.020	-0.001	-0.001	0.000	0.000	0.000
79	A	607	ASN	0	-0.016	-0.004	50.490	0.001	0.001	0.000	0.000	0.000
80	A	608	GLU	-1	-0.938	-0.975	51.479	-0.001	-0.001	0.000	0.000	0.000
81	A	609	ILE	0	0.031	0.004	52.275	0.000	0.000	0.000	0.000	0.000
82	A	610	VAL	0	0.058	0.021	49.038	0.000	0.000	0.000	0.000	0.000
83	A	611	HIS	0	0.020	0.008	46.739	0.000	0.000	0.000	0.000	0.000
84	A	612	LEU	0	0.016	0.015	47.337	0.000	0.000	0.000	0.000	0.000
85	A	613	LYS	1	0.838	0.957	48.285	0.003	0.003	0.000	0.000	0.000
86	A	614	SER	0	0.053	0.028	43.982	0.000	0.000	0.000	0.000	0.000
87	A	615	GLY	0	-0.009	0.014	43.160	0.000	0.000	0.000	0.000	0.000
88	A	616	THR	0	0.008	-0.049	43.312	0.001	0.001	0.000	0.000	0.000
89	A	617	GLU	-1	-0.854	-0.945	43.990	-0.003	-0.003	0.000	0.000	0.000
90	A	618	ASN	0	-0.036	-0.015	39.214	-0.001	-0.001	0.000	0.000	0.000
91	A	619	MET	0	0.008	0.009	39.332	0.001	0.001	0.000	0.000	0.000
92	A	620	ILE	0	0.001	-0.009	40.662	0.001	0.001	0.000	0.000	0.000
93	A	621	LYS	1	0.914	0.967	37.264	0.008	0.008	0.000	0.000	0.000
94	A	622	LEU	0	0.015	0.006	34.469	0.000	0.000	0.000	0.000	0.000
95	A	623	GLY	0	-0.007	-0.006	36.547	0.001	0.001	0.000	0.000	0.000
96	A	624	LEU	0	-0.061	-0.026	37.426	0.002	0.002	0.000	0.000	0.000
97	A	625	PRO	0	0.040	0.006	41.344	0.000	0.000	0.000	0.000	0.000
98	A	626	GLU	-1	-0.911	-0.963	44.779	0.011	0.011	0.000	0.000	0.000
99	A	627	GLN	0	0.045	0.035	41.181	0.000	0.000	0.000	0.000	0.000
100	A	628	ALA	0	0.018	0.005	44.296	0.000	0.000	0.000	0.000	0.000
101	A	629	LEU	0	-0.029	-0.024	45.894	-0.001	-0.001	0.000	0.000	0.000
102	A	630	ASP	-1	-0.973	-0.991	48.238	0.013	0.013	0.000	0.000	0.000
103	A	631	LEU	0	-0.018	0.000	44.476	0.000	0.000	0.000	0.000	0.000
104	A	632	PHE	0	0.009	-0.006	48.937	0.000	0.000	0.000	0.000	0.000
105	A	633	LEU	0	0.009	-0.006	50.658	-0.001	-0.001	0.000	0.000	0.000
106	A	634	GLN	0	0.033	0.037	50.261	0.000	0.000	0.000	0.000	0.000
107	A	635	ASN	0	-0.010	0.015	51.350	-0.001	-0.001	0.000	0.000	0.000
108	A	636	ARG	1	0.881	0.944	53.539	-0.005	-0.005	0.000	0.000	0.000
109	A	637	SER	0	0.023	-0.002	56.522	0.000	0.000	0.000	0.000	0.000
110	A	638	ASN	0	0.022	0.005	53.822	0.000	0.000	0.000	0.000	0.000
111	A	639	PHE	0	-0.009	0.000	57.307	-0.001	-0.001	0.000	0.000	0.000
112	A	640	ILE	0	-0.045	-0.038	58.912	0.000	0.000	0.000	0.000	0.000
113	A	641	GLN	0	-0.026	-0.013	60.330	0.000	0.000	0.000	0.000	0.000
114	A	642	ASP	-1	-0.873	-0.935	58.455	0.009	0.009	0.000	0.000	0.000
115	A	643	LEU	0	-0.060	-0.039	61.916	0.000	0.000	0.000	0.000	0.000
116	A	644	ILE	0	-0.047	-0.033	64.472	0.000	0.000	0.000	0.000	0.000
117	A	645	LEU	0	-0.009	-0.005	63.315	0.000	0.000	0.000	0.000	0.000
118	A	646	GLN	0	-0.065	0.002	64.423	0.000	0.000	0.000	0.000	0.000
119	A	647	ILE	0	-0.095	-0.049	67.566	-0.001	-0.001	0.000	0.000	0.000
120	A	648	GLY	0	0.007	-0.005	71.228	0.000	0.000	0.000	0.000	0.000
121	A	649	SER	0	-0.018	-0.005	73.927	0.000	0.000	0.000	0.000	0.000
122	A	650	VAL	0	-0.011	-0.010	75.229	0.000	0.000	0.000	0.000	0.000
123	A	651	ASP	-1	-0.946	-0.948	76.907	0.005	0.005	0.000	0.000	0.000
124	A	652	ASN	0	0.017	-0.029	79.218	0.000	0.000	0.000	0.000	0.000
125	A	653	PRO	0	0.082	0.046	80.047	0.000	0.000	0.000	0.000	0.000
126	A	654	THR	0	0.028	0.010	79.882	0.000	0.000	0.000	0.000	0.000
127	A	655	ASN	0	-0.066	-0.042	78.702	0.000	0.000	0.000	0.000	0.000
128	A	656	TYR	0	0.051	0.045	71.829	0.000	0.000	0.000	0.000	0.000
129	A	657	LEU	0	0.062	0.026	74.754	0.000	0.000	0.000	0.000	0.000
130	A	658	THR	0	-0.022	-0.014	74.696	0.000	0.000	0.000	0.000	0.000
131	A	659	GLN	0	0.009	0.019	70.196	0.000	0.000	0.000	0.000	0.000
132	A	660	LEU	0	0.016	-0.007	70.500	0.000	0.000	0.000	0.000	0.000
133	A	661	ALA	0	-0.010	-0.005	69.815	0.000	0.000	0.000	0.000	0.000
134	A	662	VAL	0	0.002	-0.014	69.140	0.000	0.000	0.000	0.000	0.000
135	A	663	ILE	0	0.021	0.030	65.433	0.000	0.000	0.000	0.000	0.000
136	A	664	ARG	1	0.917	0.963	64.059	-0.007	-0.007	0.000	0.000	0.000
137	A	665	PHE	0	0.028	0.006	65.142	0.000	0.000	0.000	0.000	0.000
138	A	666	GLN	0	-0.001	0.009	65.955	-0.001	-0.001	0.000	0.000	0.000
139	A	667	THR	0	-0.081	-0.049	60.092	0.000	0.000	0.000	0.000	0.000
140	A	668	ILE	0	-0.011	0.004	61.046	0.000	0.000	0.000	0.000	0.000
141	A	669	LYS	1	0.918	0.964	61.831	0.000	0.000	0.000	0.000	0.000
142	A	670	LYS	1	0.974	0.995	59.274	-0.003	-0.003	0.000	0.000	0.000
143	A	671	THR	0	-0.043	-0.023	56.218	0.000	0.000	0.000	0.000	0.000
144	A	672	VAL	0	0.000	0.010	57.022	0.000	0.000	0.000	0.000	0.000
145	A	673	GLU	-1	-0.878	-0.970	58.214	0.000	0.000	0.000	0.000	0.000
146	A	674	ASP	-1	-0.889	-0.949	54.523	0.000	0.000	0.000	0.000	0.000
147	A	675	PHE	0	-0.029	-0.016	52.763	0.000	0.000	0.000	0.000	0.000
148	A	676	GLN	0	-0.048	-0.024	53.810	0.000	0.000	0.000	0.000	0.000
149	A	677	ASP	-1	-0.935	-0.975	53.438	-0.004	-0.004	0.000	0.000	0.000
150	A	678	ILE	0	-0.028	-0.004	48.494	-0.001	-0.001	0.000	0.000	0.000
151	A	679	PHE	0	-0.006	0.008	48.028	0.000	0.000	0.000	0.000	0.000
152	A	680	LYS	1	0.949	0.979	50.017	0.005	0.005	0.000	0.000	0.000
153	A	681	GLU	-1	-0.977	-1.001	49.099	-0.006	-0.006	0.000	0.000	0.000
154	A	682	LEU	0	0.004	0.022	46.448	0.000	0.000	0.000	0.000	0.000
155	A	683	GLY	0	0.001	0.008	48.986	0.001	0.001	0.000	0.000	0.000
156	A	684	ALA	0	-0.035	-0.027	51.468	0.000	0.000	0.000	0.000	0.000
157	A	685	LYS	1	1.006	0.995	49.805	-0.010	-0.010	0.000	0.000	0.000
158	A	686	ILE	0	0.091	0.049	47.689	0.000	0.000	0.000	0.000	0.000
159	A	687	SER	0	0.015	-0.004	51.763	0.000	0.000	0.000	0.000	0.000
160	A	688	SER	0	-0.093	-0.036	55.130	0.000	0.000	0.000	0.000	0.000
161	A	689	ILE	0	0.053	0.020	52.087	0.000	0.000	0.000	0.000	0.000
162	A	690	LEU	0	-0.009	0.006	55.338	0.000	0.000	0.000	0.000	0.000
163	A	691	VAL	0	-0.013	-0.024	56.515	0.000	0.000	0.000	0.000	0.000
164	A	692	ASP	-1	-0.872	-0.928	57.790	0.008	0.008	0.000	0.000	0.000
165	A	693	TRP	0	0.040	0.026	56.941	0.000	0.000	0.000	0.000	0.000
166	A	694	CYS	0	-0.065	-0.031	59.065	0.000	0.000	0.000	0.000	0.000
167	A	695	SER	0	-0.034	-0.023	61.929	0.000	0.000	0.000	0.000	0.000
168	A	696	ASP	-1	-0.852	-0.926	60.544	0.009	0.009	0.000	0.000	0.000
169	A	697	GLU	-1	-0.845	-0.913	60.628	0.008	0.008	0.000	0.000	0.000
170	A	698	VAL	0	-0.065	-0.031	63.897	0.000	0.000	0.000	0.000	0.000
171	A	699	ASP	-1	-0.861	-0.940	66.044	0.007	0.007	0.000	0.000	0.000
172	A	700	ASN	0	-0.105	-0.069	62.672	0.000	0.000	0.000	0.000	0.000
173	A	701	HIS	0	-0.013	0.001	67.049	0.000	0.000	0.000	0.000	0.000
174	A	702	PHE	0	0.044	0.012	69.647	0.000	0.000	0.000	0.000	0.000
175	A	703	LYS	1	0.956	0.992	65.558	-0.009	-0.009	0.000	0.000	0.000
176	A	704	LEU	0	-0.040	-0.028	67.721	0.000	0.000	0.000	0.000	0.000
177	A	705	ILE	0	-0.047	-0.015	71.769	0.000	0.000	0.000	0.000	0.000
178	A	706	ASP	-1	-0.882	-0.960	74.032	0.007	0.007	0.000	0.000	0.000
179	A	707	LYS	1	0.853	0.934	71.046	-0.009	-0.009	0.000	0.000	0.000
180	A	708	GLN	0	0.096	0.039	74.605	0.000	0.000	0.000	0.000	0.000
181	A	709	LEU	0	-0.114	-0.032	77.793	0.000	0.000	0.000	0.000	0.000
182	A	710	LEU	0	-0.079	-0.042	76.941	0.000	0.000	0.000	0.000	0.000
183	A	711	ASN	0	-0.090	-0.072	80.405	0.000	0.000	0.000	0.000	0.000
184	A	712	ASP	-1	-0.864	-0.901	82.849	0.006	0.006	0.000	0.000	0.000
185	A	713	GLU	-1	-0.949	-0.963	84.512	0.004	0.004	0.000	0.000	0.000
186	A	714	MET	0	-0.053	-0.027	84.334	0.000	0.000	0.000	0.000	0.000
187	A	715	LEU	0	0.000	0.030	80.063	0.000	0.000	0.000	0.000	0.000
188	A	716	SER	0	0.049	0.013	82.844	0.000	0.000	0.000	0.000	0.000
189	A	717	PRO	0	0.070	0.014	83.535	0.000	0.000	0.000	0.000	0.000
190	A	718	GLY	0	-0.055	-0.020	84.564	0.000	0.000	0.000	0.000	0.000
191	A	719	SER	0	-0.014	-0.009	79.902	0.000	0.000	0.000	0.000	0.000
192	A	720	ILE	0	0.019	0.022	79.298	0.000	0.000	0.000	0.000	0.000
193	A	721	LYS	1	0.968	0.977	79.585	-0.002	-0.002	0.000	0.000	0.000
194	A	722	SER	0	-0.042	0.001	77.444	0.000	0.000	0.000	0.000	0.000
195	A	723	SER	0	0.088	0.018	75.236	0.000	0.000	0.000	0.000	0.000
196	A	724	ARG	1	0.887	0.902	74.968	-0.003	-0.003	0.000	0.000	0.000
197	A	725	LYS	1	0.980	1.004	75.513	-0.001	-0.001	0.000	0.000	0.000
198	A	726	GLN	0	-0.074	-0.039	71.008	0.000	0.000	0.000	0.000	0.000
199	A	727	ILE	0	0.015	0.009	71.315	0.000	0.000	0.000	0.000	0.000
200	A	728	ASP	-1	-0.924	-0.968	71.636	0.002	0.002	0.000	0.000	0.000
201	A	729	GLY	0	-0.047	-0.030	71.708	0.000	0.000	0.000	0.000	0.000
202	A	730	LEU	0	0.025	0.012	66.125	0.000	0.000	0.000	0.000	0.000
203	A	731	LYS	1	0.871	0.949	67.266	-0.002	-0.002	0.000	0.000	0.000
204	A	732	ALA	0	-0.090	-0.033	68.093	0.000	0.000	0.000	0.000	0.000
205	A	733	VAL	0	-0.030	-0.007	62.651	0.000	0.000	0.000	0.000	0.000
206	A	734	GLY	0	0.003	0.005	63.433	0.000	0.000	0.000	0.000	0.000
207	A	735	LEU	0	-0.013	-0.013	62.555	0.000	0.000	0.000	0.000	0.000
208	A	736	ASP	-1	-0.883	-0.955	66.626	0.002	0.002	0.000	0.000	0.000
209	A	737	PHE	0	0.062	0.013	64.644	0.000	0.000	0.000	0.000	0.000
210	A	738	VAL	0	-0.011	-0.012	70.469	0.000	0.000	0.000	0.000	0.000
211	A	739	TYR	0	0.031	0.012	67.893	0.000	0.000	0.000	0.000	0.000
212	A	740	LYS	1	0.927	0.984	66.915	-0.006	-0.006	0.000	0.000	0.000
213	A	741	LEU	0	-0.035	0.024	73.147	0.000	0.000	0.000	0.000	0.000
214	A	742	ASP	-1	-0.829	-0.917	75.679	0.003	0.003	0.000	0.000	0.000
215	A	743	GLU	-1	-0.957	-0.975	73.814	0.005	0.005	0.000	0.000	0.000
216	A	744	PHE	0	0.000	-0.003	75.447	0.000	0.000	0.000	0.000	0.000
217	A	745	ILE	0	-0.029	-0.002	77.431	0.000	0.000	0.000	0.000	0.000
218	A	746	LYS	1	0.953	0.980	80.600	-0.005	-0.005	0.000	0.000	0.000
219	A	747	LYS	1	0.928	0.963	76.336	-0.007	-0.007	0.000	0.000	0.000
220	A	748	ASN	0	-0.031	-0.024	78.643	0.000	0.000	0.000	0.000	0.000
221	A	749	SER	0	0.008	0.000	82.848	0.000	0.000	0.000	0.000	0.000
222	A	750	ASP	-1	-0.953	-0.986	85.991	0.005	0.005	0.000	0.000	0.000
223	A	751	LYS	1	0.873	0.945	81.311	-0.006	-0.006	0.000	0.000	0.000
224	A	752	ILE	0	-0.004	0.000	82.588	0.000	0.000	0.000	0.000	0.000
225	A	753	ARG	0	0.053	0.029	86.006	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:524:ACE )