FMO DATABASE

FMODB ID: M342Z

Calculation Name: 3H4R-A-Xray372

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: 2023-06-19

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	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	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2603445.652146
FMO2-HF: Nuclear repulsion	2513894.818796
FMO2-HF: Total energy	-89550.833349
FMO2-MP2: Total energy	-89809.989874

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:612:PRO)

Summations of interaction energy for fragment #1(A:612:PRO)

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.
-2.473	-2.23	8.738	-4.033	-4.949	-0.004

Interaction energy analysis for fragmet #1(A:612:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / 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	614	ILE	0	-0.004	-0.012	3.169	-2.951	0.533	0.072	-2.015	-1.541	0.001
4	A	615	SER	0	-0.006	0.001	5.736	0.019	0.019	0.000	0.000	0.000	0.000
5	A	616	LYS	1	0.941	0.926	7.215	-0.103	-0.103	0.000	0.000	0.000	0.000
6	A	617	SER	0	-0.052	-0.047	8.997	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	618	GLN	0	0.009	0.033	3.791	0.008	0.154	-0.001	-0.019	-0.127	0.000
8	A	619	LEU	0	0.033	0.023	8.953	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	620	ASP	-1	-0.768	-0.855	11.856	0.049	0.049	0.000	0.000	0.000	0.000
10	A	621	ASP	-1	-0.866	-0.920	11.005	0.016	0.016	0.000	0.000	0.000	0.000
11	A	622	ILE	0	-0.032	-0.025	10.299	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	623	ALA	0	-0.059	-0.025	14.170	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	624	ASP	-1	-0.992	-0.963	16.640	0.017	0.017	0.000	0.000	0.000	0.000
14	A	625	THR	0	-0.036	-0.033	16.955	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	626	PRO	0	0.023	0.018	15.025	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	627	ALA	0	0.051	0.041	14.132	0.003	0.003	0.000	0.000	0.000	0.000
17	A	628	LEU	0	-0.032	-0.020	14.364	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	629	TYR	0	0.039	0.006	6.907	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	630	LEU	0	-0.018	-0.017	9.938	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	631	TRP	0	-0.057	-0.006	11.002	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	632	ARG	1	0.920	0.949	9.180	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	633	LYS	1	0.856	0.948	5.531	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	634	ASN	0	0.005	-0.012	9.383	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	635	ALA	0	-0.055	-0.001	12.644	0.001	0.001	0.000	0.000	0.000	0.000
25	A	636	PRO	0	-0.010	0.008	14.221	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	637	VAL	0	0.015	0.004	13.871	0.010	0.010	0.000	0.000	0.000	0.000
27	A	638	ASP	-1	-0.880	-0.939	16.660	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	639	THR	0	-0.050	-0.036	17.510	0.005	0.005	0.000	0.000	0.000	0.000
29	A	640	THR	0	-0.020	-0.014	19.381	0.003	0.003	0.000	0.000	0.000	0.000
30	A	641	LYS	1	0.870	0.930	17.336	0.036	0.036	0.000	0.000	0.000	0.000
31	A	642	THR	0	0.001	0.004	22.049	0.001	0.001	0.000	0.000	0.000	0.000
32	A	643	LYS	1	0.921	0.954	20.936	0.018	0.018	0.000	0.000	0.000	0.000
33	A	644	THR	0	-0.050	-0.021	24.744	0.002	0.002	0.000	0.000	0.000	0.000
34	A	645	LEU	0	0.091	0.029	24.339	0.001	0.001	0.000	0.000	0.000	0.000
35	A	646	ASP	-1	-0.824	-0.858	18.768	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	647	LEU	0	0.069	0.014	22.238	0.001	0.001	0.000	0.000	0.000	0.000
37	A	648	GLY	0	0.035	0.033	22.816	0.001	0.001	0.000	0.000	0.000	0.000
38	A	649	THR	0	0.013	-0.014	17.566	0.004	0.004	0.000	0.000	0.000	0.000
39	A	650	ALA	0	-0.017	-0.004	20.175	0.000	0.000	0.000	0.000	0.000	0.000
40	A	651	PHE	0	-0.028	-0.027	23.034	0.001	0.001	0.000	0.000	0.000	0.000
41	A	652	HIS	0	-0.074	-0.036	15.961	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	653	CYS	0	0.000	0.003	20.205	0.000	0.000	0.000	0.000	0.000	0.000
43	A	654	ARG	1	0.809	0.929	21.122	0.002	0.002	0.000	0.000	0.000	0.000
44	A	655	VAL	0	-0.041	-0.059	23.249	0.000	0.000	0.000	0.000	0.000	0.000
45	A	656	LEU	0	-0.042	0.003	18.066	0.001	0.001	0.000	0.000	0.000	0.000
46	A	657	GLU	-1	-0.879	-0.923	18.094	0.000	0.000	0.000	0.000	0.000	0.000
47	A	658	LEU	0	0.012	-0.012	21.648	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	659	GLU	-1	-0.936	-0.976	24.304	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	660	GLU	-1	-0.831	-0.901	19.140	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	661	PHE	0	0.024	0.020	22.918	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	662	SER	0	-0.078	-0.032	24.434	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	663	ASN	0	-0.065	-0.014	23.288	0.001	0.001	0.000	0.000	0.000	0.000
53	A	664	ARG	1	0.811	0.874	18.819	0.028	0.028	0.000	0.000	0.000	0.000
54	A	699	ALA	0	0.016	-0.001	31.623	0.000	0.000	0.000	0.000	0.000	0.000
55	A	700	GLU	-1	-0.916	-0.953	33.288	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	701	GLU	-1	-0.778	-0.900	31.346	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	702	GLY	0	-0.009	0.000	31.097	0.001	0.001	0.000	0.000	0.000	0.000
58	A	703	ARG	1	0.979	0.989	32.140	0.006	0.006	0.000	0.000	0.000	0.000
59	A	704	LYS	1	0.787	0.886	31.088	0.006	0.006	0.000	0.000	0.000	0.000
60	A	705	ILE	0	0.043	0.023	26.642	0.001	0.001	0.000	0.000	0.000	0.000
61	A	706	GLU	-1	-0.846	-0.913	30.194	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	707	LEU	0	-0.024	-0.026	32.535	0.001	0.001	0.000	0.000	0.000	0.000
63	A	708	MET	0	-0.079	-0.051	27.874	0.000	0.000	0.000	0.000	0.000	0.000
64	A	709	TYR	0	0.068	0.041	27.444	0.001	0.001	0.000	0.000	0.000	0.000
65	A	710	GLN	0	0.007	0.001	30.345	0.001	0.001	0.000	0.000	0.000	0.000
66	A	711	SER	0	-0.090	-0.055	32.898	0.001	0.001	0.000	0.000	0.000	0.000
67	A	712	VAL	0	0.001	-0.012	28.371	0.001	0.001	0.000	0.000	0.000	0.000
68	A	713	MET	0	-0.027	-0.004	31.068	0.001	0.001	0.000	0.000	0.000	0.000
69	A	714	ALA	0	-0.022	0.009	33.187	0.000	0.000	0.000	0.000	0.000	0.000
70	A	715	LEU	0	-0.053	-0.012	31.734	0.000	0.000	0.000	0.000	0.000	0.000
71	A	716	PRO	0	0.081	0.022	33.730	0.001	0.001	0.000	0.000	0.000	0.000
72	A	717	LEU	0	-0.011	-0.001	29.107	0.000	0.000	0.000	0.000	0.000	0.000
73	A	718	GLY	0	0.067	0.022	29.221	0.001	0.001	0.000	0.000	0.000	0.000
74	A	719	GLN	0	0.009	0.011	29.251	0.000	0.000	0.000	0.000	0.000	0.000
75	A	720	TRP	0	-0.032	-0.012	28.407	0.000	0.000	0.000	0.000	0.000	0.000
76	A	721	LEU	0	-0.036	-0.003	25.277	0.000	0.000	0.000	0.000	0.000	0.000
77	A	722	VAL	0	-0.010	-0.015	25.775	0.001	0.001	0.000	0.000	0.000	0.000
78	A	723	GLU	-1	-0.961	-0.964	26.634	0.004	0.004	0.000	0.000	0.000	0.000
79	A	724	SER	0	-0.079	-0.067	27.055	0.001	0.001	0.000	0.000	0.000	0.000
80	A	725	ALA	0	0.013	0.007	26.670	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	726	GLY	0	-0.022	-0.044	22.775	0.002	0.002	0.000	0.000	0.000	0.000
82	A	727	HIS	0	-0.005	0.016	17.947	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	728	ALA	0	0.092	0.039	17.492	0.003	0.003	0.000	0.000	0.000	0.000
84	A	729	GLU	-1	-0.843	-0.925	12.703	0.040	0.040	0.000	0.000	0.000	0.000
85	A	730	SER	0	-0.092	-0.041	11.736	0.016	0.016	0.000	0.000	0.000	0.000
86	A	731	SER	0	-0.041	-0.039	7.830	0.047	0.047	0.000	0.000	0.000	0.000
87	A	732	ILE	0	0.052	0.030	9.162	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	733	TYR	0	-0.040	-0.047	3.770	-0.112	0.173	0.002	-0.040	-0.247	0.000
89	A	734	TRP	0	0.041	0.046	9.247	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	735	GLU	-1	-0.902	-0.942	10.703	0.157	0.157	0.000	0.000	0.000	0.000
91	A	736	ASP	-1	-0.865	-0.952	12.467	0.071	0.071	0.000	0.000	0.000	0.000
92	A	737	PRO	0	-0.025	-0.017	14.809	0.006	0.006	0.000	0.000	0.000	0.000
93	A	738	GLU	-1	-0.891	-0.930	18.125	0.067	0.067	0.000	0.000	0.000	0.000
94	A	739	THR	0	-0.045	-0.022	14.706	0.007	0.007	0.000	0.000	0.000	0.000
95	A	740	GLY	0	0.019	0.016	14.886	0.012	0.012	0.000	0.000	0.000	0.000
96	A	741	ILE	0	-0.015	-0.002	9.520	0.032	0.032	0.000	0.000	0.000	0.000
97	A	742	LEU	0	-0.014	0.013	4.866	-0.053	-0.053	0.000	0.000	0.000	0.000
98	A	743	CYS	0	-0.049	-0.024	7.674	-0.050	-0.050	0.000	0.000	0.000	0.000
99	A	744	ARG	1	0.910	0.936	2.147	0.170	-3.502	8.665	-1.959	-3.034	-0.005
100	A	745	CYS	0	-0.069	-0.019	6.873	0.032	0.032	0.000	0.000	0.000	0.000
101	A	746	ARG	1	0.894	0.950	8.037	-0.095	-0.095	0.000	0.000	0.000	0.000
102	A	747	PRO	0	0.023	0.013	10.535	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	748	ASP	-1	-0.787	-0.888	14.323	0.047	0.047	0.000	0.000	0.000	0.000
104	A	749	LYS	1	0.920	0.971	16.345	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	750	ILE	0	-0.051	-0.008	16.894	0.003	0.003	0.000	0.000	0.000	0.000
106	A	751	ILE	0	-0.001	-0.020	19.615	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	752	PRO	0	-0.023	-0.013	21.467	0.001	0.001	0.000	0.000	0.000	0.000
108	A	753	GLU	-1	-0.892	-0.951	23.560	0.014	0.014	0.000	0.000	0.000	0.000
109	A	754	PHE	0	-0.026	0.002	26.787	0.000	0.000	0.000	0.000	0.000	0.000
110	A	755	HIS	0	-0.063	-0.021	23.257	0.001	0.001	0.000	0.000	0.000	0.000
111	A	756	TRP	0	0.040	0.007	23.671	0.001	0.001	0.000	0.000	0.000	0.000
112	A	757	ILE	0	-0.004	0.011	16.654	0.001	0.001	0.000	0.000	0.000	0.000
113	A	758	MET	0	-0.023	0.000	20.203	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	759	ASP	-1	-0.862	-0.940	16.651	0.054	0.054	0.000	0.000	0.000	0.000
115	A	760	VAL	0	-0.002	0.009	19.339	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	761	LYS	1	0.891	0.942	16.289	-0.045	-0.045	0.000	0.000	0.000	0.000
117	A	762	THR	0	-0.016	0.000	21.844	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	763	THR	0	-0.043	-0.027	24.252	0.001	0.001	0.000	0.000	0.000	0.000
119	A	764	ALA	0	-0.008	0.006	26.976	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	765	ASP	-1	-0.843	-0.921	30.254	0.006	0.006	0.000	0.000	0.000	0.000
121	A	766	ILE	0	0.045	0.007	29.555	0.001	0.001	0.000	0.000	0.000	0.000
122	A	767	GLN	0	0.009	-0.012	31.388	0.002	0.002	0.000	0.000	0.000	0.000
123	A	768	ARG	1	0.944	0.983	26.664	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	769	PHE	0	0.085	0.021	23.664	0.001	0.001	0.000	0.000	0.000	0.000
125	A	770	LYS	1	0.978	0.982	28.194	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	771	THR	0	-0.069	-0.028	29.913	0.000	0.000	0.000	0.000	0.000	0.000
127	A	772	ALA	0	-0.052	-0.004	26.769	0.001	0.001	0.000	0.000	0.000	0.000
128	A	773	TYR	0	0.013	0.008	23.485	0.002	0.002	0.000	0.000	0.000	0.000
129	A	774	TYR	0	0.015	0.017	22.781	0.004	0.004	0.000	0.000	0.000	0.000
130	A	775	ASP	-1	-0.905	-0.962	22.962	0.022	0.022	0.000	0.000	0.000	0.000
131	A	776	TYR	0	-0.079	-0.023	19.895	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	777	ARG	1	0.760	0.828	15.196	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	778	TYR	0	0.002	-0.013	17.888	0.006	0.006	0.000	0.000	0.000	0.000
134	A	779	HIS	0	0.074	0.028	19.898	0.002	0.002	0.000	0.000	0.000	0.000
135	A	780	VAL	0	0.006	-0.004	15.906	0.001	0.001	0.000	0.000	0.000	0.000
136	A	781	GLN	0	-0.044	-0.023	14.734	0.006	0.006	0.000	0.000	0.000	0.000
137	A	782	ASP	-1	-0.819	-0.886	16.364	0.043	0.043	0.000	0.000	0.000	0.000
138	A	783	ALA	0	-0.001	-0.004	18.142	0.003	0.003	0.000	0.000	0.000	0.000
139	A	784	PHE	0	0.019	0.002	9.608	0.002	0.002	0.000	0.000	0.000	0.000
140	A	785	TYR	0	0.006	-0.009	12.055	0.018	0.018	0.000	0.000	0.000	0.000
141	A	786	SER	0	-0.032	-0.031	14.955	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	787	ASP	-1	-0.730	-0.822	16.739	0.053	0.053	0.000	0.000	0.000	0.000
143	A	788	GLY	0	-0.001	-0.015	13.505	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	789	TYR	0	-0.040	-0.034	14.480	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	790	GLU	-1	-0.874	-0.933	16.619	0.040	0.040	0.000	0.000	0.000	0.000
146	A	791	ALA	0	-0.059	0.007	16.431	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	792	GLN	0	-0.096	-0.077	14.034	0.004	0.004	0.000	0.000	0.000	0.000
148	A	793	PHE	0	-0.026	-0.015	17.045	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	794	GLY	0	-0.059	-0.011	20.016	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	795	VAL	0	-0.001	-0.010	22.715	0.000	0.000	0.000	0.000	0.000	0.000
151	A	796	GLN	0	-0.011	-0.018	21.149	0.003	0.003	0.000	0.000	0.000	0.000
152	A	797	PRO	0	0.000	0.020	19.500	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	798	THR	0	-0.033	-0.002	22.763	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	799	PHE	0	-0.007	-0.001	16.843	0.001	0.001	0.000	0.000	0.000	0.000
155	A	800	VAL	0	-0.038	-0.029	22.259	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	801	PHE	0	-0.010	-0.016	19.323	0.001	0.001	0.000	0.000	0.000	0.000
157	A	802	LEU	0	0.019	0.020	23.141	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	803	VAL	0	-0.043	-0.030	24.283	0.000	0.000	0.000	0.000	0.000	0.000
159	A	804	ALA	0	0.057	0.025	26.298	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	805	SER	0	-0.028	-0.010	27.741	0.000	0.000	0.000	0.000	0.000	0.000
161	A	806	THR	0	-0.047	-0.027	27.503	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	807	THR	0	0.005	-0.025	30.627	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	808	ILE	0	-0.065	-0.011	34.034	0.001	0.001	0.000	0.000	0.000	0.000
164	A	809	GLU	-1	-0.932	-0.955	36.840	0.004	0.004	0.000	0.000	0.000	0.000
165	A	810	CYS	0	-0.009	-0.020	39.127	0.000	0.000	0.000	0.000	0.000	0.000
166	A	811	GLY	0	0.005	-0.004	41.749	0.000	0.000	0.000	0.000	0.000	0.000
167	A	812	ARG	1	0.946	0.970	38.316	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	813	TYR	0	0.047	0.031	33.105	0.000	0.000	0.000	0.000	0.000	0.000
169	A	814	PRO	0	-0.003	0.026	33.796	0.000	0.000	0.000	0.000	0.000	0.000
170	A	815	VAL	0	0.008	-0.015	29.177	0.000	0.000	0.000	0.000	0.000	0.000
171	A	816	GLU	-1	-0.929	-0.967	29.734	0.011	0.011	0.000	0.000	0.000	0.000
172	A	817	ILE	0	-0.001	0.019	27.714	0.001	0.001	0.000	0.000	0.000	0.000
173	A	818	PHE	0	-0.062	-0.038	26.365	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	819	MET	0	0.059	0.030	25.780	0.002	0.002	0.000	0.000	0.000	0.000
175	A	820	MET	0	-0.043	0.012	22.253	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	821	GLY	0	0.011	0.009	26.081	0.000	0.000	0.000	0.000	0.000	0.000
177	A	822	GLU	-1	-0.895	-0.959	28.027	0.024	0.024	0.000	0.000	0.000	0.000
178	A	823	GLU	-1	-0.951	-0.964	28.201	0.023	0.023	0.000	0.000	0.000	0.000
179	A	824	ALA	0	0.007	-0.008	26.007	0.001	0.001	0.000	0.000	0.000	0.000
180	A	825	LYS	1	0.907	0.956	22.474	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	826	LEU	0	0.008	0.015	22.979	0.004	0.004	0.000	0.000	0.000	0.000
182	A	827	ALA	0	0.036	0.010	23.975	0.003	0.003	0.000	0.000	0.000	0.000
183	A	828	GLY	0	-0.003	-0.015	21.199	0.002	0.002	0.000	0.000	0.000	0.000
184	A	829	GLN	0	0.071	0.015	19.684	0.006	0.006	0.000	0.000	0.000	0.000
185	A	830	GLN	0	-0.007	0.005	20.233	0.003	0.003	0.000	0.000	0.000	0.000
186	A	831	GLU	-1	-0.951	-0.993	18.653	0.047	0.047	0.000	0.000	0.000	0.000
187	A	832	TYR	0	-0.016	-0.056	14.974	0.004	0.004	0.000	0.000	0.000	0.000
188	A	833	HIS	1	0.863	0.949	15.705	-0.058	-0.058	0.000	0.000	0.000	0.000
189	A	834	ARG	1	0.887	0.956	17.858	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	835	ASN	0	0.024	0.019	14.437	0.002	0.002	0.000	0.000	0.000	0.000
191	A	836	LEU	0	0.032	0.001	11.419	0.004	0.004	0.000	0.000	0.000	0.000
192	A	837	ARG	1	0.884	0.948	14.424	-0.049	-0.049	0.000	0.000	0.000	0.000
193	A	838	THR	0	-0.020	0.014	16.413	0.005	0.005	0.000	0.000	0.000	0.000
194	A	839	LEU	0	-0.008	-0.011	9.773	0.001	0.001	0.000	0.000	0.000	0.000
195	A	840	SER	0	-0.001	-0.028	13.632	0.022	0.022	0.000	0.000	0.000	0.000
196	A	841	ASP	-1	-0.921	-0.945	15.040	0.080	0.080	0.000	0.000	0.000	0.000
197	A	842	CYS	0	-0.037	-0.019	14.158	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	843	LEU	0	-0.044	-0.001	9.996	0.010	0.010	0.000	0.000	0.000	0.000
199	A	844	ASN	0	-0.033	-0.013	13.874	0.006	0.006	0.000	0.000	0.000	0.000
200	A	845	THR	0	-0.092	-0.057	17.117	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	846	ASP	-1	-0.923	-0.975	15.409	0.079	0.079	0.000	0.000	0.000	0.000
202	A	847	GLU	-1	-0.920	-0.933	16.972	0.033	0.033	0.000	0.000	0.000	0.000
203	A	848	TRP	0	-0.046	-0.035	10.841	0.005	0.005	0.000	0.000	0.000	0.000
204	A	849	PRO	0	0.021	0.013	17.463	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	850	ALA	0	0.063	-0.021	19.264	0.000	0.000	0.000	0.000	0.000	0.000
206	A	851	ILE	0	-0.049	-0.021	20.845	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	852	LYS	1	0.993	1.011	21.968	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	853	THR	0	-0.031	-0.017	24.856	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	854	LEU	0	-0.015	-0.009	28.355	0.001	0.001	0.000	0.000	0.000	0.000
210	A	855	SER	0	-0.010	-0.015	30.668	0.000	0.000	0.000	0.000	0.000	0.000
211	A	856	LEU	0	0.013	0.011	33.419	0.000	0.000	0.000	0.000	0.000	0.000
212	A	857	PRO	0	0.025	0.026	35.482	0.001	0.001	0.000	0.000	0.000	0.000
213	A	858	ARG	1	0.992	0.977	35.862	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	859	TRP	0	0.003	-0.005	36.103	0.000	0.000	0.000	0.000	0.000	0.000
215	A	860	ALA	0	-0.003	0.017	39.743	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	861	LYS	1	1.020	0.992	41.609	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	862	GLU	-1	-1.013	-1.005	42.689	0.007	0.007	0.000	0.000	0.000	0.000
218	A	863	TYR	0	-0.036	-0.019	38.750	0.001	0.001	0.000	0.000	0.000	0.000
219	A	864	ALA	0	-0.002	0.024	45.133	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:612:PRO)