FMO DATABASE

FMODB ID: 2295R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2604053.694454
FMO2-HF: Nuclear repulsion	2514499.258757
FMO2-HF: Total energy	-89554.435697
FMO2-MP2: Total energy	-89813.077153

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.
-4.108	-0.686	0.557	-1.573	-2.406	-0.005

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 : -0.010 / q_NPA : -0.024

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	0.005	0.007	3.260	-0.948	1.143	0.056	-1.128	-1.020	-0.002
4	A	615	SER	0	0.016	-0.010	5.666	-0.087	-0.087	0.000	0.000	0.000	0.000
5	A	616	LYS	1	0.841	0.906	7.240	-0.046	-0.046	0.000	0.000	0.000	0.000
6	A	617	SER	0	0.021	0.000	8.969	0.009	0.009	0.000	0.000	0.000	0.000
7	A	618	GLN	0	0.000	0.017	4.461	-0.400	-0.324	-0.001	-0.009	-0.065	0.000
8	A	619	LEU	0	0.053	0.017	9.590	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	620	ASP	-1	-0.797	-0.873	12.320	0.112	0.112	0.000	0.000	0.000	0.000
10	A	621	ASP	-1	-0.826	-0.898	11.128	0.393	0.393	0.000	0.000	0.000	0.000
11	A	622	ILE	0	-0.016	-0.021	11.368	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	623	ALA	0	-0.027	0.003	15.066	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	624	ASP	-1	-0.854	-0.894	17.422	0.114	0.114	0.000	0.000	0.000	0.000
14	A	625	THR	0	-0.031	-0.038	17.961	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	626	PRO	0	0.052	0.036	16.148	0.029	0.029	0.000	0.000	0.000	0.000
16	A	627	ALA	0	0.040	0.033	15.275	0.047	0.047	0.000	0.000	0.000	0.000
17	A	628	LEU	0	-0.045	-0.016	15.192	0.039	0.039	0.000	0.000	0.000	0.000
18	A	629	TYR	0	0.029	0.017	7.415	0.194	0.194	0.000	0.000	0.000	0.000
19	A	630	LEU	0	-0.002	-0.011	10.396	0.156	0.156	0.000	0.000	0.000	0.000
20	A	631	TRP	0	-0.022	0.009	12.315	0.006	0.006	0.000	0.000	0.000	0.000
21	A	632	ARG	1	0.897	0.918	9.704	-0.330	-0.330	0.000	0.000	0.000	0.000
22	A	633	LYS	1	0.835	0.933	6.563	-1.192	-1.192	0.000	0.000	0.000	0.000
23	A	634	ASN	0	-0.053	-0.037	9.647	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	635	ALA	0	-0.037	0.000	12.912	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	636	PRO	0	-0.006	0.006	14.086	0.016	0.016	0.000	0.000	0.000	0.000
26	A	637	VAL	0	0.001	-0.011	14.457	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	638	ASP	-1	-0.866	-0.923	17.152	0.106	0.106	0.000	0.000	0.000	0.000
28	A	639	THR	0	-0.043	-0.021	17.520	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	640	THR	0	-0.028	-0.024	19.531	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	641	LYS	1	0.889	0.951	17.288	-0.099	-0.099	0.000	0.000	0.000	0.000
31	A	642	THR	0	-0.013	-0.021	22.300	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	643	LYS	1	0.903	0.934	21.155	-0.081	-0.081	0.000	0.000	0.000	0.000
33	A	644	THR	0	0.027	0.019	25.101	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	645	LEU	0	0.009	-0.005	25.035	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	646	ASP	-1	-0.845	-0.903	19.402	0.086	0.086	0.000	0.000	0.000	0.000
36	A	647	LEU	0	0.051	0.024	22.537	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	648	GLY	0	0.042	0.030	23.144	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	649	THR	0	-0.010	-0.013	17.513	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	650	ALA	0	-0.014	-0.002	20.261	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	651	PHE	0	0.025	-0.004	22.774	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	652	HIS	0	-0.068	-0.034	16.391	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	653	CYS	0	0.022	0.013	20.092	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	654	ARG	1	0.816	0.897	21.127	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	655	VAL	0	-0.028	-0.035	23.510	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	656	LEU	0	-0.083	-0.015	18.443	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	657	GLU	-1	-0.883	-0.939	17.927	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	658	LEU	0	-0.028	-0.018	21.631	0.003	0.003	0.000	0.000	0.000	0.000
48	A	659	GLU	-1	-0.894	-0.947	24.952	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	660	GLU	-1	-0.769	-0.844	19.179	0.008	0.008	0.000	0.000	0.000	0.000
50	A	661	PHE	0	-0.017	-0.016	22.751	0.005	0.005	0.000	0.000	0.000	0.000
51	A	662	SER	0	-0.072	-0.038	24.043	0.003	0.003	0.000	0.000	0.000	0.000
52	A	663	ASN	0	-0.086	-0.037	22.058	0.001	0.001	0.000	0.000	0.000	0.000
53	A	664	ARG	1	0.776	0.850	18.468	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	699	ALA	0	0.030	0.003	31.444	0.000	0.000	0.000	0.000	0.000	0.000
55	A	700	GLU	-1	-0.883	-0.942	33.021	0.022	0.022	0.000	0.000	0.000	0.000
56	A	701	GLU	-1	-0.814	-0.915	31.129	0.029	0.029	0.000	0.000	0.000	0.000
57	A	702	GLY	0	0.005	0.010	30.848	0.000	0.000	0.000	0.000	0.000	0.000
58	A	703	ARG	1	0.945	0.970	31.919	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	704	LYS	1	0.793	0.890	31.538	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	705	ILE	0	0.053	0.029	26.756	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	706	GLU	-1	-0.783	-0.861	29.946	0.006	0.006	0.000	0.000	0.000	0.000
62	A	707	LEU	0	-0.051	-0.031	32.265	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	708	MET	0	-0.070	-0.029	27.778	0.000	0.000	0.000	0.000	0.000	0.000
64	A	709	TYR	0	0.041	0.019	27.807	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	710	GLN	0	-0.013	-0.019	30.614	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	711	SER	0	-0.064	-0.036	32.971	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	712	VAL	0	-0.007	-0.021	28.116	0.000	0.000	0.000	0.000	0.000	0.000
68	A	713	MET	0	-0.017	0.009	31.286	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	714	ALA	0	-0.029	0.005	33.402	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	715	LEU	0	-0.035	-0.011	31.811	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	716	PRO	0	0.050	0.015	33.819	0.000	0.000	0.000	0.000	0.000	0.000
72	A	717	LEU	0	-0.022	-0.010	29.934	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	718	GLY	0	0.041	0.015	29.420	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	719	GLN	0	-0.054	-0.037	29.353	0.000	0.000	0.000	0.000	0.000	0.000
75	A	720	TRP	0	0.000	0.001	29.370	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	721	LEU	0	-0.006	0.006	25.654	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	722	VAL	0	-0.015	0.001	25.649	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	723	GLU	-1	-0.898	-0.931	26.518	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	724	SER	0	-0.031	-0.024	26.992	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	725	ALA	0	-0.001	-0.001	26.641	0.000	0.000	0.000	0.000	0.000	0.000
81	A	726	GLY	0	-0.014	-0.030	22.777	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	727	HIS	0	-0.024	0.003	17.833	0.004	0.004	0.000	0.000	0.000	0.000
83	A	728	ALA	0	0.104	0.050	17.794	0.004	0.004	0.000	0.000	0.000	0.000
84	A	729	GLU	-1	-0.740	-0.843	13.094	0.006	0.006	0.000	0.000	0.000	0.000
85	A	730	SER	0	-0.093	-0.039	11.846	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	731	SER	0	-0.055	-0.045	7.830	0.018	0.018	0.000	0.000	0.000	0.000
87	A	732	ILE	0	0.007	0.011	9.840	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	733	TYR	0	-0.025	-0.033	4.151	-0.309	-0.021	0.000	-0.054	-0.234	0.000
89	A	734	TRP	0	0.044	0.028	9.600	0.029	0.029	0.000	0.000	0.000	0.000
90	A	735	GLU	-1	-0.904	-0.948	10.514	-0.397	-0.397	0.000	0.000	0.000	0.000
91	A	736	ASP	-1	-0.785	-0.875	12.384	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	737	PRO	0	-0.018	-0.018	14.745	0.006	0.006	0.000	0.000	0.000	0.000
93	A	738	GLU	-1	-0.872	-0.896	18.121	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	739	THR	0	-0.045	-0.065	14.840	0.003	0.003	0.000	0.000	0.000	0.000
95	A	740	GLY	0	0.026	0.020	14.568	0.008	0.008	0.000	0.000	0.000	0.000
96	A	741	ILE	0	-0.025	-0.007	9.279	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	742	LEU	0	0.014	0.019	5.013	-0.043	-0.043	0.000	0.000	0.000	0.000
98	A	743	CYS	0	-0.069	-0.024	7.143	-0.133	-0.133	0.000	0.000	0.000	0.000
99	A	744	ARG	1	0.866	0.924	2.802	-1.304	-0.337	0.502	-0.382	-1.087	-0.003
100	A	745	CYS	0	-0.031	-0.002	6.979	0.117	0.117	0.000	0.000	0.000	0.000
101	A	746	ARG	1	0.802	0.874	8.850	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	747	PRO	0	0.007	0.004	11.124	0.024	0.024	0.000	0.000	0.000	0.000
103	A	748	ASP	-1	-0.805	-0.876	14.977	0.027	0.027	0.000	0.000	0.000	0.000
104	A	749	LYS	1	0.850	0.914	16.814	0.014	0.014	0.000	0.000	0.000	0.000
105	A	750	ILE	0	-0.027	0.006	16.981	0.001	0.001	0.000	0.000	0.000	0.000
106	A	751	ILE	0	0.027	0.004	19.788	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	752	PRO	0	0.006	-0.009	21.333	0.001	0.001	0.000	0.000	0.000	0.000
108	A	753	GLU	-1	-0.937	-0.952	23.578	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	754	PHE	0	-0.011	-0.008	26.701	0.001	0.001	0.000	0.000	0.000	0.000
110	A	755	HIS	0	-0.068	-0.032	23.641	0.001	0.001	0.000	0.000	0.000	0.000
111	A	756	TRP	0	0.038	0.016	24.036	0.004	0.004	0.000	0.000	0.000	0.000
112	A	757	ILE	0	-0.023	-0.011	17.346	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	758	MET	0	-0.027	-0.002	20.656	0.005	0.005	0.000	0.000	0.000	0.000
114	A	759	ASP	-1	-0.832	-0.887	17.202	0.034	0.034	0.000	0.000	0.000	0.000
115	A	760	VAL	0	0.010	-0.001	19.069	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	761	LYS	1	0.803	0.861	16.986	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	762	THR	0	0.004	0.008	22.107	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	763	THR	0	-0.024	-0.010	24.401	0.007	0.007	0.000	0.000	0.000	0.000
119	A	764	ALA	0	0.044	0.031	27.116	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	765	ASP	-1	-0.818	-0.904	30.009	0.035	0.035	0.000	0.000	0.000	0.000
121	A	766	ILE	0	0.040	0.030	29.573	0.002	0.002	0.000	0.000	0.000	0.000
122	A	767	GLN	0	0.034	-0.007	31.136	0.000	0.000	0.000	0.000	0.000	0.000
123	A	768	ARG	1	0.867	0.933	26.575	-0.047	-0.047	0.000	0.000	0.000	0.000
124	A	769	PHE	0	0.026	0.009	23.163	0.002	0.002	0.000	0.000	0.000	0.000
125	A	770	LYS	1	0.827	0.890	27.630	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	771	THR	0	-0.016	-0.010	29.582	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	772	ALA	0	-0.009	-0.002	26.669	0.001	0.001	0.000	0.000	0.000	0.000
128	A	773	TYR	0	-0.024	-0.010	23.587	0.006	0.006	0.000	0.000	0.000	0.000
129	A	774	TYR	0	0.001	0.013	22.382	0.004	0.004	0.000	0.000	0.000	0.000
130	A	775	ASP	-1	-0.869	-0.941	22.617	0.059	0.059	0.000	0.000	0.000	0.000
131	A	776	TYR	0	-0.057	-0.013	19.827	0.007	0.007	0.000	0.000	0.000	0.000
132	A	777	ARG	1	0.792	0.863	15.575	-0.091	-0.091	0.000	0.000	0.000	0.000
133	A	778	TYR	0	0.018	-0.001	17.723	0.000	0.000	0.000	0.000	0.000	0.000
134	A	779	HIS	0	0.043	0.021	19.506	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	780	VAL	0	0.004	0.000	15.695	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	781	GLN	0	-0.027	-0.009	13.652	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	782	ASP	-1	-0.794	-0.896	15.948	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	783	ALA	0	0.043	0.036	18.188	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	784	PHE	0	-0.033	-0.018	9.174	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	785	TYR	0	-0.007	-0.018	11.910	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	786	SER	0	-0.015	-0.018	14.908	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	787	ASP	-1	-0.721	-0.820	16.696	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	788	GLY	0	0.017	0.009	13.711	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	789	TYR	0	-0.010	-0.014	14.578	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	790	GLU	-1	-0.809	-0.894	17.012	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	791	ALA	0	-0.052	-0.029	16.158	0.000	0.000	0.000	0.000	0.000	0.000
147	A	792	GLN	0	-0.069	-0.045	13.919	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	793	PHE	0	-0.075	-0.036	16.058	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	794	GLY	0	-0.019	0.005	20.072	0.007	0.007	0.000	0.000	0.000	0.000
150	A	795	VAL	0	-0.026	-0.018	22.540	0.005	0.005	0.000	0.000	0.000	0.000
151	A	796	GLN	0	-0.040	-0.035	21.021	0.004	0.004	0.000	0.000	0.000	0.000
152	A	797	PRO	0	-0.032	0.014	19.718	0.003	0.003	0.000	0.000	0.000	0.000
153	A	798	THR	0	-0.029	-0.011	23.039	0.005	0.005	0.000	0.000	0.000	0.000
154	A	799	PHE	0	-0.004	-0.013	17.218	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	800	VAL	0	-0.015	-0.014	22.600	0.004	0.004	0.000	0.000	0.000	0.000
156	A	801	PHE	0	-0.025	-0.004	19.102	0.000	0.000	0.000	0.000	0.000	0.000
157	A	802	LEU	0	0.038	0.018	23.272	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	803	VAL	0	-0.048	-0.027	24.159	0.005	0.005	0.000	0.000	0.000	0.000
159	A	804	ALA	0	0.046	0.027	26.376	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	805	SER	0	-0.041	-0.032	28.049	0.004	0.004	0.000	0.000	0.000	0.000
161	A	806	THR	0	-0.006	-0.019	27.287	0.000	0.000	0.000	0.000	0.000	0.000
162	A	807	THR	0	-0.062	-0.062	30.545	0.000	0.000	0.000	0.000	0.000	0.000
163	A	808	ILE	0	-0.042	0.004	33.994	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	809	GLU	-1	-0.902	-0.956	37.061	0.016	0.016	0.000	0.000	0.000	0.000
165	A	810	CYS	0	-0.007	-0.013	39.418	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	811	GLY	0	-0.005	0.005	41.785	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	812	ARG	1	0.922	0.956	38.180	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	813	TYR	0	0.061	0.028	32.991	0.001	0.001	0.000	0.000	0.000	0.000
169	A	814	PRO	0	-0.002	0.020	34.207	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	815	VAL	0	0.007	-0.009	29.651	0.002	0.002	0.000	0.000	0.000	0.000
171	A	816	GLU	-1	-0.845	-0.904	30.009	0.011	0.011	0.000	0.000	0.000	0.000
172	A	817	ILE	0	-0.007	0.002	27.999	0.001	0.001	0.000	0.000	0.000	0.000
173	A	818	PHE	0	-0.018	-0.012	26.031	0.000	0.000	0.000	0.000	0.000	0.000
174	A	819	MET	0	0.049	0.028	25.652	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	820	MET	0	-0.043	0.002	22.426	0.003	0.003	0.000	0.000	0.000	0.000
176	A	821	GLY	0	0.030	0.016	25.688	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	822	GLU	-1	-0.912	-0.965	27.548	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	823	GLU	-1	-0.932	-0.958	27.637	0.011	0.011	0.000	0.000	0.000	0.000
179	A	824	ALA	0	0.018	0.001	25.675	0.001	0.001	0.000	0.000	0.000	0.000
180	A	825	LYS	1	0.831	0.908	21.787	0.018	0.018	0.000	0.000	0.000	0.000
181	A	826	LEU	0	0.039	0.028	22.806	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	827	ALA	0	0.005	-0.004	23.837	0.000	0.000	0.000	0.000	0.000	0.000
183	A	828	GLY	0	0.023	-0.006	20.648	0.005	0.005	0.000	0.000	0.000	0.000
184	A	829	GLN	0	-0.035	-0.038	19.202	0.007	0.007	0.000	0.000	0.000	0.000
185	A	830	GLN	0	-0.040	-0.018	19.879	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	831	GLU	-1	-0.825	-0.862	18.639	0.063	0.063	0.000	0.000	0.000	0.000
187	A	832	TYR	0	-0.018	-0.049	14.489	0.007	0.007	0.000	0.000	0.000	0.000
188	A	833	HIS	1	0.836	0.921	15.688	0.046	0.046	0.000	0.000	0.000	0.000
189	A	834	ARG	1	0.841	0.901	17.817	-0.039	-0.039	0.000	0.000	0.000	0.000
190	A	835	ASN	0	-0.014	-0.020	15.028	0.008	0.008	0.000	0.000	0.000	0.000
191	A	836	LEU	0	0.018	0.006	11.310	0.024	0.024	0.000	0.000	0.000	0.000
192	A	837	ARG	1	0.827	0.892	14.665	0.006	0.006	0.000	0.000	0.000	0.000
193	A	838	THR	0	0.035	0.036	16.978	0.009	0.009	0.000	0.000	0.000	0.000
194	A	839	LEU	0	0.014	0.008	10.346	0.020	0.020	0.000	0.000	0.000	0.000
195	A	840	SER	0	0.017	0.003	14.099	0.015	0.015	0.000	0.000	0.000	0.000
196	A	841	ASP	-1	-0.894	-0.937	15.216	0.038	0.038	0.000	0.000	0.000	0.000
197	A	842	CYS	0	-0.060	-0.019	14.804	0.001	0.001	0.000	0.000	0.000	0.000
198	A	843	LEU	0	-0.031	-0.024	9.849	0.019	0.019	0.000	0.000	0.000	0.000
199	A	844	ASN	0	-0.092	-0.054	13.949	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	845	THR	0	-0.081	-0.053	17.182	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	846	ASP	-1	-0.923	-0.944	15.287	0.168	0.168	0.000	0.000	0.000	0.000
202	A	847	GLU	-1	-0.904	-0.941	17.250	0.123	0.123	0.000	0.000	0.000	0.000
203	A	848	TRP	0	-0.068	-0.059	11.358	0.050	0.050	0.000	0.000	0.000	0.000
204	A	849	PRO	0	0.043	0.026	18.157	0.006	0.006	0.000	0.000	0.000	0.000
205	A	850	ALA	0	0.031	-0.018	20.442	0.012	0.012	0.000	0.000	0.000	0.000
206	A	851	ILE	0	-0.056	-0.025	21.916	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	852	LYS	1	0.835	0.910	22.154	-0.116	-0.116	0.000	0.000	0.000	0.000
208	A	853	THR	0	-0.017	-0.012	25.957	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	854	LEU	0	-0.025	-0.002	28.956	0.001	0.001	0.000	0.000	0.000	0.000
210	A	855	SER	0	0.006	-0.005	31.585	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	856	LEU	0	-0.009	0.004	34.537	0.001	0.001	0.000	0.000	0.000	0.000
212	A	857	PRO	0	0.040	0.030	36.235	0.000	0.000	0.000	0.000	0.000	0.000
213	A	858	ARG	1	0.984	0.974	35.867	-0.033	-0.033	0.000	0.000	0.000	0.000
214	A	859	TRP	0	0.019	0.010	37.404	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	860	ALA	0	-0.008	0.008	40.779	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	861	LYS	1	0.891	0.913	42.595	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	862	GLU	-1	-0.853	-0.916	43.502	0.027	0.027	0.000	0.000	0.000	0.000
218	A	863	TYR	0	-0.024	-0.007	39.616	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	864	ALA	0	-0.062	-0.016	46.293	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:612:PRO)