FMO DATABASE

FMODB ID: 1JQ4Z

Calculation Name: 3H4R-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H4R

Chain ID: A

ChEMBL ID:

UniProt ID: P15032

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	223
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2621248.884106
FMO2-HF: Nuclear repulsion	2531356.166069
FMO2-HF: Total energy	-89892.718037
FMO2-MP2: Total energy	-90152.942083

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:611:ACE )

Summations of interaction energy for fragment #1(A:611: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.
0.316	0.715	0.002	-0.287	-0.114	0.001

Interaction energy analysis for fragmet #1(A:611:ACE )

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 : -0.002

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	613	GLY	0	0.079	0.029	3.870	0.139	0.538	0.002	-0.287	-0.114	0.001
4	A	614	ILE	0	-0.009	-0.015	6.684	0.204	0.204	0.000	0.000	0.000	0.000
5	A	615	SER	0	-0.003	0.002	9.161	0.072	0.072	0.000	0.000	0.000	0.000
6	A	616	LYS	1	0.933	0.923	11.705	0.172	0.172	0.000	0.000	0.000	0.000
7	A	617	SER	0	-0.045	-0.044	13.519	0.038	0.038	0.000	0.000	0.000	0.000
8	A	618	GLN	0	0.008	0.032	7.249	0.042	0.042	0.000	0.000	0.000	0.000
9	A	619	LEU	0	0.029	0.021	12.704	0.049	0.049	0.000	0.000	0.000	0.000
10	A	620	ASP	-1	-0.766	-0.854	15.246	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	621	ASP	-1	-0.862	-0.919	14.233	0.010	0.010	0.000	0.000	0.000	0.000
12	A	622	ILE	0	-0.033	-0.025	12.454	0.015	0.015	0.000	0.000	0.000	0.000
13	A	623	ALA	0	-0.062	-0.025	16.627	0.007	0.007	0.000	0.000	0.000	0.000
14	A	624	ASP	-1	-0.993	-0.963	19.637	0.010	0.010	0.000	0.000	0.000	0.000
15	A	625	THR	0	-0.036	-0.033	19.439	0.007	0.007	0.000	0.000	0.000	0.000
16	A	626	PRO	0	0.022	0.017	16.638	0.008	0.008	0.000	0.000	0.000	0.000
17	A	627	ALA	0	0.053	0.042	15.402	0.015	0.015	0.000	0.000	0.000	0.000
18	A	628	LEU	0	-0.032	-0.020	15.566	0.029	0.029	0.000	0.000	0.000	0.000
19	A	629	TYR	0	0.037	0.006	7.988	0.057	0.057	0.000	0.000	0.000	0.000
20	A	630	LEU	0	-0.024	-0.020	11.083	0.033	0.033	0.000	0.000	0.000	0.000
21	A	631	TRP	0	-0.049	-0.003	12.087	0.045	0.045	0.000	0.000	0.000	0.000
22	A	632	ARG	1	0.919	0.949	12.273	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	633	LYS	1	0.851	0.947	6.612	-0.480	-0.480	0.000	0.000	0.000	0.000
24	A	634	ASN	0	0.007	-0.012	10.901	0.110	0.110	0.000	0.000	0.000	0.000
25	A	635	ALA	0	-0.055	-0.001	13.827	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	636	PRO	0	-0.011	0.007	16.492	0.000	0.000	0.000	0.000	0.000	0.000
27	A	637	VAL	0	0.017	0.005	16.805	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	638	ASP	-1	-0.881	-0.940	19.360	0.081	0.081	0.000	0.000	0.000	0.000
29	A	639	THR	0	-0.049	-0.035	19.714	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	640	THR	0	-0.020	-0.015	22.093	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	641	LYS	1	0.874	0.933	21.431	0.010	0.010	0.000	0.000	0.000	0.000
32	A	642	THR	0	0.001	0.004	25.571	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	643	LYS	1	0.922	0.954	25.283	0.007	0.007	0.000	0.000	0.000	0.000
34	A	644	THR	0	-0.047	-0.020	28.779	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	645	LEU	0	0.091	0.029	28.709	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	646	ASP	-1	-0.827	-0.861	23.155	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	647	LEU	0	0.067	0.012	26.698	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	648	GLY	0	0.037	0.034	27.536	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	649	THR	0	0.011	-0.014	22.008	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	650	ALA	0	-0.018	-0.005	24.668	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	651	PHE	0	-0.027	-0.027	27.337	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	652	HIS	0	-0.077	-0.037	21.034	0.012	0.012	0.000	0.000	0.000	0.000
43	A	653	CYS	0	0.001	0.003	24.588	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	654	ARG	1	0.804	0.927	25.768	0.051	0.051	0.000	0.000	0.000	0.000
45	A	655	VAL	0	-0.051	-0.062	28.506	0.000	0.000	0.000	0.000	0.000	0.000
46	A	656	LEU	0	-0.029	0.009	23.415	0.000	0.000	0.000	0.000	0.000	0.000
47	A	657	GLU	-1	-0.878	-0.924	22.479	-0.127	-0.127	0.000	0.000	0.000	0.000
48	A	658	LEU	0	0.013	-0.011	26.189	0.010	0.010	0.000	0.000	0.000	0.000
49	A	659	GLU	-1	-0.935	-0.977	28.389	-0.070	-0.070	0.000	0.000	0.000	0.000
50	A	660	GLU	-1	-0.832	-0.902	22.976	-0.066	-0.066	0.000	0.000	0.000	0.000
51	A	661	PHE	0	0.021	0.020	26.786	0.007	0.007	0.000	0.000	0.000	0.000
52	A	662	SER	0	-0.075	-0.033	28.449	0.006	0.006	0.000	0.000	0.000	0.000
53	A	663	ASN	0	-0.053	-0.015	26.700	0.009	0.009	0.000	0.000	0.000	0.000
54	A	664	ARG	1	0.826	0.875	22.512	0.066	0.066	0.000	0.000	0.000	0.000
55	A	665	NME	0	-0.035	-0.003	26.409	0.006	0.006	0.000	0.000	0.000	0.000
56	A	698	ACE	0	0.024	-0.001	33.293	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	699	ALA	0	0.002	-0.005	33.959	0.003	0.003	0.000	0.000	0.000	0.000
58	A	700	GLU	-1	-0.912	-0.942	37.173	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	701	GLU	-1	-0.775	-0.898	35.664	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	702	GLY	0	-0.032	-0.011	35.230	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	703	ARG	1	0.985	0.992	36.250	0.018	0.018	0.000	0.000	0.000	0.000
62	A	704	LYS	1	0.789	0.886	35.568	0.020	0.020	0.000	0.000	0.000	0.000
63	A	705	ILE	0	0.039	0.022	31.006	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	706	GLU	-1	-0.841	-0.911	34.827	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	707	LEU	0	-0.025	-0.027	37.203	0.000	0.000	0.000	0.000	0.000	0.000
66	A	708	MET	0	-0.078	-0.051	32.902	0.000	0.000	0.000	0.000	0.000	0.000
67	A	709	TYR	0	0.065	0.040	32.543	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	710	GLN	0	0.013	0.003	35.483	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	711	SER	0	-0.089	-0.055	38.235	0.001	0.001	0.000	0.000	0.000	0.000
70	A	712	VAL	0	-0.003	-0.015	33.848	0.000	0.000	0.000	0.000	0.000	0.000
71	A	713	MET	0	-0.030	-0.004	36.421	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	714	ALA	0	-0.018	0.011	38.667	0.001	0.001	0.000	0.000	0.000	0.000
73	A	715	LEU	0	-0.052	-0.012	37.436	0.000	0.000	0.000	0.000	0.000	0.000
74	A	716	PRO	0	0.080	0.021	39.454	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	717	LEU	0	-0.011	-0.001	34.852	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	718	GLY	0	0.067	0.021	34.988	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	719	GLN	0	0.009	0.012	34.916	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	720	TRP	0	-0.032	-0.012	33.853	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	721	LEU	0	-0.034	-0.001	31.013	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	722	VAL	0	-0.017	-0.018	31.250	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	723	GLU	-1	-0.954	-0.961	31.949	-0.060	-0.060	0.000	0.000	0.000	0.000
82	A	724	SER	0	-0.081	-0.067	32.425	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	725	ALA	0	0.013	0.007	31.699	0.000	0.000	0.000	0.000	0.000	0.000
84	A	726	GLY	0	-0.024	-0.044	27.929	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	727	HIS	0	-0.001	0.016	22.411	0.011	0.011	0.000	0.000	0.000	0.000
86	A	728	ALA	0	0.090	0.038	22.446	0.001	0.001	0.000	0.000	0.000	0.000
87	A	729	GLU	-1	-0.843	-0.925	17.694	-0.188	-0.188	0.000	0.000	0.000	0.000
88	A	730	SER	0	-0.092	-0.041	16.851	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	731	SER	0	-0.037	-0.038	12.701	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	732	ILE	0	0.049	0.029	14.218	0.016	0.016	0.000	0.000	0.000	0.000
91	A	733	TYR	0	-0.038	-0.046	7.778	-0.204	-0.204	0.000	0.000	0.000	0.000
92	A	734	TRP	0	0.042	0.046	12.905	0.040	0.040	0.000	0.000	0.000	0.000
93	A	735	GLU	-1	-0.900	-0.942	12.901	-0.435	-0.435	0.000	0.000	0.000	0.000
94	A	736	ASP	-1	-0.867	-0.952	14.582	-0.164	-0.164	0.000	0.000	0.000	0.000
95	A	737	PRO	0	-0.025	-0.016	16.653	0.020	0.020	0.000	0.000	0.000	0.000
96	A	738	GLU	-1	-0.892	-0.930	19.751	-0.101	-0.101	0.000	0.000	0.000	0.000
97	A	739	THR	0	-0.047	-0.024	15.698	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	740	GLY	0	0.022	0.017	15.550	0.010	0.010	0.000	0.000	0.000	0.000
99	A	741	ILE	0	-0.019	-0.003	10.313	-0.055	-0.055	0.000	0.000	0.000	0.000
100	A	742	LEU	0	-0.006	0.016	6.985	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	743	CYS	0	-0.054	-0.025	9.649	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	744	ARG	1	0.911	0.937	6.929	0.926	0.926	0.000	0.000	0.000	0.000
103	A	745	CYS	0	-0.069	-0.020	11.658	0.080	0.080	0.000	0.000	0.000	0.000
104	A	746	ARG	1	0.893	0.951	13.688	0.259	0.259	0.000	0.000	0.000	0.000
105	A	747	PRO	0	0.017	0.010	16.203	0.026	0.026	0.000	0.000	0.000	0.000
106	A	748	ASP	-1	-0.783	-0.885	20.025	-0.154	-0.154	0.000	0.000	0.000	0.000
107	A	749	LYS	1	0.917	0.970	22.006	0.115	0.115	0.000	0.000	0.000	0.000
108	A	750	ILE	0	-0.048	-0.007	21.968	0.000	0.000	0.000	0.000	0.000	0.000
109	A	751	ILE	0	-0.003	-0.021	25.017	0.002	0.002	0.000	0.000	0.000	0.000
110	A	752	PRO	0	-0.026	-0.014	26.290	0.003	0.003	0.000	0.000	0.000	0.000
111	A	753	GLU	-1	-0.889	-0.949	28.438	-0.085	-0.085	0.000	0.000	0.000	0.000
112	A	754	PHE	0	-0.024	0.002	31.879	0.003	0.003	0.000	0.000	0.000	0.000
113	A	755	HIS	0	-0.063	-0.021	28.286	0.001	0.001	0.000	0.000	0.000	0.000
114	A	756	TRP	0	0.039	0.006	29.059	0.003	0.003	0.000	0.000	0.000	0.000
115	A	757	ILE	0	0.001	0.012	22.149	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	758	MET	0	-0.025	0.000	25.890	0.013	0.013	0.000	0.000	0.000	0.000
117	A	759	ASP	-1	-0.860	-0.940	22.407	-0.150	-0.150	0.000	0.000	0.000	0.000
118	A	760	VAL	0	-0.006	0.008	25.023	0.014	0.014	0.000	0.000	0.000	0.000
119	A	761	LYS	1	0.893	0.943	21.652	0.121	0.121	0.000	0.000	0.000	0.000
120	A	762	THR	0	-0.014	0.001	27.280	0.005	0.005	0.000	0.000	0.000	0.000
121	A	763	THR	0	-0.044	-0.028	29.274	0.001	0.001	0.000	0.000	0.000	0.000
122	A	764	ALA	0	-0.010	0.006	31.976	0.001	0.001	0.000	0.000	0.000	0.000
123	A	765	ASP	-1	-0.842	-0.922	35.108	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	766	ILE	0	0.039	0.005	34.891	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	767	GLN	0	0.014	-0.010	36.542	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	768	ARG	1	0.945	0.983	31.049	0.030	0.030	0.000	0.000	0.000	0.000
127	A	769	PHE	0	0.087	0.023	28.839	0.000	0.000	0.000	0.000	0.000	0.000
128	A	770	LYS	1	0.980	0.984	32.977	0.042	0.042	0.000	0.000	0.000	0.000
129	A	771	THR	0	-0.071	-0.029	34.389	0.000	0.000	0.000	0.000	0.000	0.000
130	A	772	ALA	0	-0.051	-0.005	31.223	0.000	0.000	0.000	0.000	0.000	0.000
131	A	773	TYR	0	0.010	0.006	28.119	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	774	TYR	0	0.014	0.017	27.191	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	775	ASP	-1	-0.901	-0.961	27.114	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	776	TYR	0	-0.076	-0.023	24.386	0.004	0.004	0.000	0.000	0.000	0.000
135	A	777	ARG	1	0.757	0.827	18.782	0.082	0.082	0.000	0.000	0.000	0.000
136	A	778	TYR	0	0.000	-0.014	22.781	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	779	HIS	0	0.075	0.027	24.667	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	780	VAL	0	0.007	-0.002	19.845	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	781	GLN	0	-0.043	-0.022	19.990	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	782	ASP	-1	-0.820	-0.887	21.270	-0.131	-0.131	0.000	0.000	0.000	0.000
141	A	783	ALA	0	0.004	-0.002	22.884	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	784	PHE	0	0.011	0.000	13.730	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	785	TYR	0	0.007	-0.010	17.317	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	786	SER	0	-0.030	-0.031	20.084	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	787	ASP	-1	-0.731	-0.822	20.767	-0.164	-0.164	0.000	0.000	0.000	0.000
146	A	788	GLY	0	-0.005	-0.016	17.943	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	789	TYR	0	-0.038	-0.034	18.781	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	790	GLU	-1	-0.874	-0.932	21.240	-0.146	-0.146	0.000	0.000	0.000	0.000
149	A	791	ALA	0	-0.055	0.010	19.998	0.006	0.006	0.000	0.000	0.000	0.000
150	A	792	GLN	0	-0.094	-0.076	17.814	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	793	PHE	0	-0.028	-0.016	20.831	0.004	0.004	0.000	0.000	0.000	0.000
152	A	794	GLY	0	-0.062	-0.012	23.968	0.016	0.016	0.000	0.000	0.000	0.000
153	A	795	VAL	0	0.000	-0.011	26.729	0.008	0.008	0.000	0.000	0.000	0.000
154	A	796	GLN	0	-0.013	-0.019	25.291	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	797	PRO	0	-0.002	0.019	24.623	0.009	0.009	0.000	0.000	0.000	0.000
156	A	798	THR	0	-0.033	-0.002	27.809	0.008	0.008	0.000	0.000	0.000	0.000
157	A	799	PHE	0	-0.006	0.000	22.404	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	800	VAL	0	-0.039	-0.029	27.767	0.011	0.011	0.000	0.000	0.000	0.000
159	A	801	PHE	0	-0.012	-0.017	24.749	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	802	LEU	0	0.021	0.021	28.913	0.008	0.008	0.000	0.000	0.000	0.000
161	A	803	VAL	0	-0.037	-0.028	29.925	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	804	ALA	0	0.053	0.023	31.790	0.004	0.004	0.000	0.000	0.000	0.000
163	A	805	SER	0	-0.027	-0.010	32.958	0.001	0.001	0.000	0.000	0.000	0.000
164	A	806	THR	0	-0.051	-0.029	32.222	0.001	0.001	0.000	0.000	0.000	0.000
165	A	807	THR	0	0.003	-0.026	35.413	0.002	0.002	0.000	0.000	0.000	0.000
166	A	808	ILE	0	-0.065	-0.012	38.825	0.000	0.000	0.000	0.000	0.000	0.000
167	A	809	GLU	-1	-0.928	-0.953	41.750	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	810	CYS	0	-0.009	-0.020	44.193	0.000	0.000	0.000	0.000	0.000	0.000
169	A	811	GLY	0	0.002	-0.004	46.767	0.000	0.000	0.000	0.000	0.000	0.000
170	A	812	ARG	1	0.949	0.971	43.598	0.026	0.026	0.000	0.000	0.000	0.000
171	A	813	TYR	0	0.048	0.032	38.245	0.002	0.002	0.000	0.000	0.000	0.000
172	A	814	PRO	0	-0.004	0.026	39.123	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	815	VAL	0	0.014	-0.012	34.764	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	816	GLU	-1	-0.933	-0.969	35.376	-0.044	-0.044	0.000	0.000	0.000	0.000
175	A	817	ILE	0	-0.001	0.019	33.461	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	818	PHE	0	-0.064	-0.039	31.859	0.005	0.005	0.000	0.000	0.000	0.000
177	A	819	MET	0	0.061	0.031	31.223	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	820	MET	0	-0.050	0.010	27.238	0.008	0.008	0.000	0.000	0.000	0.000
179	A	821	GLY	0	0.016	0.011	31.119	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	822	GLU	-1	-0.895	-0.959	32.560	-0.067	-0.067	0.000	0.000	0.000	0.000
181	A	823	GLU	-1	-0.950	-0.963	32.381	-0.051	-0.051	0.000	0.000	0.000	0.000
182	A	824	ALA	0	0.007	-0.009	30.356	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	825	LYS	1	0.908	0.957	27.101	0.113	0.113	0.000	0.000	0.000	0.000
184	A	826	LEU	0	0.009	0.015	27.103	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	827	ALA	0	0.037	0.010	27.472	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	828	GLY	0	-0.004	-0.015	24.930	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	829	GLN	0	0.074	0.014	23.220	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	830	GLN	0	-0.009	0.005	23.233	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	831	GLU	-1	-0.953	-0.994	22.068	-0.068	-0.068	0.000	0.000	0.000	0.000
190	A	832	TYR	0	-0.014	-0.055	17.990	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	833	HIS	1	0.863	0.949	18.422	0.147	0.147	0.000	0.000	0.000	0.000
192	A	834	ARG	1	0.884	0.955	19.930	0.075	0.075	0.000	0.000	0.000	0.000
193	A	835	ASN	0	0.027	0.020	17.225	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	836	LEU	0	0.030	0.000	13.842	0.008	0.008	0.000	0.000	0.000	0.000
195	A	837	ARG	1	0.889	0.949	15.944	0.100	0.100	0.000	0.000	0.000	0.000
196	A	838	THR	0	-0.023	0.012	18.097	0.013	0.013	0.000	0.000	0.000	0.000
197	A	839	LEU	0	-0.012	-0.012	10.782	0.015	0.015	0.000	0.000	0.000	0.000
198	A	840	SER	0	0.009	-0.025	13.981	0.020	0.020	0.000	0.000	0.000	0.000
199	A	841	ASP	-1	-0.926	-0.947	15.266	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	842	CYS	0	-0.040	-0.020	14.374	0.016	0.016	0.000	0.000	0.000	0.000
201	A	843	LEU	0	-0.045	0.000	9.689	0.032	0.032	0.000	0.000	0.000	0.000
202	A	844	ASN	0	-0.030	-0.011	13.350	0.034	0.034	0.000	0.000	0.000	0.000
203	A	845	THR	0	-0.093	-0.058	16.257	0.009	0.009	0.000	0.000	0.000	0.000
204	A	846	ASP	-1	-0.926	-0.975	14.803	0.211	0.211	0.000	0.000	0.000	0.000
205	A	847	GLU	-1	-0.919	-0.933	16.380	0.119	0.119	0.000	0.000	0.000	0.000
206	A	848	TRP	0	-0.047	-0.036	11.002	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	849	PRO	0	0.020	0.013	17.853	0.006	0.006	0.000	0.000	0.000	0.000
208	A	850	ALA	0	0.067	-0.020	20.290	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	851	ILE	0	-0.051	-0.021	21.901	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	852	LYS	1	0.992	1.010	24.432	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	853	THR	0	-0.030	-0.016	26.708	0.001	0.001	0.000	0.000	0.000	0.000
212	A	854	LEU	0	-0.015	-0.009	30.156	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	855	SER	0	-0.008	-0.015	32.846	0.001	0.001	0.000	0.000	0.000	0.000
214	A	856	LEU	0	0.011	0.010	35.770	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	857	PRO	0	0.026	0.027	38.437	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	858	ARG	1	0.991	0.976	39.357	0.013	0.013	0.000	0.000	0.000	0.000
217	A	859	TRP	0	0.004	-0.005	39.276	0.000	0.000	0.000	0.000	0.000	0.000
218	A	860	ALA	0	-0.003	0.017	42.492	0.001	0.001	0.000	0.000	0.000	0.000
219	A	861	LYS	1	1.026	0.995	44.443	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	862	GLU	-1	-1.015	-1.004	45.123	0.005	0.005	0.000	0.000	0.000	0.000
221	A	863	TYR	0	-0.037	-0.025	41.466	0.000	0.000	0.000	0.000	0.000	0.000
222	A	864	ALA	0	-0.001	0.018	47.996	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	865	NME	0	-0.007	0.006	50.397	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:611:ACE )