FMO DATABASE

FMODB ID: 6G6YZ

Calculation Name: 2VGE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VGE

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WUF5

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2227752.627065
FMO2-HF: Nuclear repulsion	2146975.177991
FMO2-HF: Total energy	-80777.449074
FMO2-MP2: Total energy	-81009.098751

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:616:SER)

Summations of interaction energy for fragment #1(A:616:SER)

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.
-12.651	-11.366	-0.015	-0.623	-0.647	0.002

Interaction energy analysis for fragmet #1(A:616:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.009

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	618	ARG	1	0.970	0.984	3.882	0.548	1.689	-0.014	-0.589	-0.538	0.002
4	A	619	LYS	1	0.939	0.957	5.233	-0.630	-0.630	0.000	0.000	0.000	0.000
5	A	620	ALA	0	0.009	0.010	8.504	-0.244	-0.244	0.000	0.000	0.000	0.000
6	A	621	ARG	1	0.858	0.918	11.360	0.195	0.195	0.000	0.000	0.000	0.000
7	A	622	ARG	1	0.971	0.968	12.915	-0.450	-0.450	0.000	0.000	0.000	0.000
8	A	623	ALA	0	0.037	0.004	15.486	-0.065	-0.065	0.000	0.000	0.000	0.000
9	A	624	ARG	1	0.933	0.969	18.611	-0.124	-0.124	0.000	0.000	0.000	0.000
10	A	625	LEU	0	-0.006	0.011	13.815	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	626	ASN	0	0.056	0.020	17.557	0.006	0.006	0.000	0.000	0.000	0.000
12	A	627	PRO	0	0.013	-0.003	15.597	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	628	LEU	0	0.050	0.030	15.647	-0.066	-0.066	0.000	0.000	0.000	0.000
14	A	629	VAL	0	0.012	0.012	16.292	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	630	LEU	0	-0.016	-0.017	11.818	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	631	LEU	0	0.003	0.013	12.033	-0.157	-0.157	0.000	0.000	0.000	0.000
17	A	632	LEU	0	0.018	0.018	13.853	-0.107	-0.107	0.000	0.000	0.000	0.000
18	A	633	ASP	-1	-0.871	-0.933	12.382	-0.477	-0.477	0.000	0.000	0.000	0.000
19	A	634	ALA	0	-0.053	-0.015	9.576	-0.126	-0.126	0.000	0.000	0.000	0.000
20	A	635	ALA	0	-0.009	-0.011	10.465	-0.202	-0.202	0.000	0.000	0.000	0.000
21	A	636	LEU	0	0.002	0.013	13.360	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	637	THR	0	-0.090	-0.069	9.693	-0.083	-0.083	0.000	0.000	0.000	0.000
23	A	638	GLY	0	0.064	0.039	9.777	-0.059	-0.059	0.000	0.000	0.000	0.000
24	A	639	GLU	-1	-0.974	-0.973	4.255	-6.090	-5.946	-0.001	-0.034	-0.109	0.000
25	A	640	LEU	0	0.045	0.021	7.036	0.602	0.602	0.000	0.000	0.000	0.000
26	A	641	GLU	-1	-0.851	-0.934	5.024	-4.410	-4.410	0.000	0.000	0.000	0.000
27	A	642	VAL	0	-0.070	-0.047	6.054	0.859	0.859	0.000	0.000	0.000	0.000
28	A	643	VAL	0	0.042	0.022	8.674	0.421	0.421	0.000	0.000	0.000	0.000
29	A	644	GLN	0	-0.051	-0.024	11.194	0.174	0.174	0.000	0.000	0.000	0.000
30	A	645	GLN	0	-0.075	-0.044	11.043	0.210	0.210	0.000	0.000	0.000	0.000
31	A	646	ALA	0	-0.003	0.000	12.748	0.136	0.136	0.000	0.000	0.000	0.000
32	A	647	VAL	0	0.037	-0.002	14.832	0.088	0.088	0.000	0.000	0.000	0.000
33	A	648	LYS	1	0.879	0.946	16.222	0.513	0.513	0.000	0.000	0.000	0.000
34	A	649	GLU	-1	-0.873	-0.881	15.764	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	650	MET	0	-0.060	-0.004	18.516	0.024	0.024	0.000	0.000	0.000	0.000
36	A	651	ASN	0	-0.018	-0.026	20.743	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	652	ASP	-1	-0.765	-0.869	23.060	-0.249	-0.249	0.000	0.000	0.000	0.000
38	A	653	PRO	0	-0.018	-0.014	20.041	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	654	SER	0	-0.039	-0.043	20.949	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	655	GLN	0	-0.103	-0.043	21.631	0.023	0.023	0.000	0.000	0.000	0.000
41	A	656	PRO	0	0.032	0.033	22.297	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	657	ASN	0	-0.031	-0.021	21.710	0.029	0.029	0.000	0.000	0.000	0.000
43	A	658	GLU	-1	-0.927	-0.979	24.487	-0.110	-0.110	0.000	0.000	0.000	0.000
44	A	659	GLU	-1	-0.884	-0.905	25.975	-0.158	-0.158	0.000	0.000	0.000	0.000
45	A	660	GLY	0	0.014	0.007	27.477	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	661	ILE	0	-0.019	-0.003	21.514	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	662	THR	0	0.026	-0.013	21.777	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	663	ALA	0	0.008	-0.021	16.891	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	664	LEU	0	0.035	0.020	17.885	-0.073	-0.073	0.000	0.000	0.000	0.000
50	A	665	HIS	0	0.057	0.046	20.326	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	666	ASN	0	-0.001	-0.018	16.567	0.035	0.035	0.000	0.000	0.000	0.000
52	A	667	ALA	0	-0.010	-0.005	16.013	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	668	ILE	0	-0.034	-0.007	16.999	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	669	CYS	0	-0.041	-0.027	19.891	0.015	0.015	0.000	0.000	0.000	0.000
55	A	670	GLY	0	-0.027	-0.006	16.121	0.023	0.023	0.000	0.000	0.000	0.000
56	A	671	ALA	0	-0.006	0.006	16.328	-0.068	-0.068	0.000	0.000	0.000	0.000
57	A	672	ASN	0	-0.024	-0.003	13.141	-0.162	-0.162	0.000	0.000	0.000	0.000
58	A	673	TYR	0	-0.025	-0.048	15.369	-0.054	-0.054	0.000	0.000	0.000	0.000
59	A	674	SER	0	0.006	0.001	13.161	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	675	ILE	0	-0.068	-0.033	11.072	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	676	VAL	0	0.029	0.019	14.786	0.087	0.087	0.000	0.000	0.000	0.000
62	A	677	ASP	-1	-0.855	-0.924	17.955	-0.584	-0.584	0.000	0.000	0.000	0.000
63	A	678	PHE	0	-0.072	-0.025	15.010	0.060	0.060	0.000	0.000	0.000	0.000
64	A	679	LEU	0	-0.006	-0.013	16.716	0.066	0.066	0.000	0.000	0.000	0.000
65	A	680	ILE	0	0.029	0.019	19.268	0.058	0.058	0.000	0.000	0.000	0.000
66	A	681	THR	0	-0.055	-0.043	20.281	0.053	0.053	0.000	0.000	0.000	0.000
67	A	682	ALA	0	-0.099	-0.049	19.720	0.037	0.037	0.000	0.000	0.000	0.000
68	A	683	GLY	0	-0.008	-0.002	21.849	0.030	0.030	0.000	0.000	0.000	0.000
69	A	684	ALA	0	-0.042	-0.011	21.711	0.026	0.026	0.000	0.000	0.000	0.000
70	A	685	ASN	0	0.043	0.003	23.871	0.006	0.006	0.000	0.000	0.000	0.000
71	A	686	VAL	0	0.031	0.011	25.475	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	687	ASN	0	-0.046	-0.021	27.188	0.000	0.000	0.000	0.000	0.000	0.000
73	A	688	SER	0	-0.043	-0.022	26.225	0.011	0.011	0.000	0.000	0.000	0.000
74	A	689	PRO	0	0.011	0.014	28.137	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	690	ASP	-1	-0.826	-0.909	27.244	-0.221	-0.221	0.000	0.000	0.000	0.000
76	A	691	SER	0	-0.050	-0.069	28.894	0.010	0.010	0.000	0.000	0.000	0.000
77	A	692	HIS	0	-0.015	0.001	29.866	0.021	0.021	0.000	0.000	0.000	0.000
78	A	693	GLY	0	-0.010	-0.011	32.245	0.006	0.006	0.000	0.000	0.000	0.000
79	A	694	TRP	0	-0.042	-0.029	29.052	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	695	THR	0	0.026	-0.007	28.737	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	696	PRO	0	0.000	-0.004	24.914	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	697	LEU	0	0.063	0.032	26.251	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	698	HIS	0	0.032	0.050	28.895	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	699	CYS	0	-0.046	-0.013	24.643	0.001	0.001	0.000	0.000	0.000	0.000
85	A	700	ALA	0	0.030	0.011	25.193	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	701	ALA	0	0.050	0.014	26.141	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	702	SER	0	-0.056	-0.009	27.534	0.004	0.004	0.000	0.000	0.000	0.000
88	A	703	CYS	0	-0.111	-0.068	24.159	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	704	ASN	0	-0.056	-0.044	26.214	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	705	ASP	-1	-0.743	-0.846	22.861	-0.469	-0.469	0.000	0.000	0.000	0.000
91	A	706	THR	0	0.028	-0.036	26.188	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	707	VAL	0	0.003	0.013	23.516	0.010	0.010	0.000	0.000	0.000	0.000
93	A	708	ILE	0	-0.001	-0.010	20.383	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	709	CYS	0	-0.046	-0.021	24.506	0.018	0.018	0.000	0.000	0.000	0.000
95	A	710	MET	0	-0.020	-0.006	27.922	0.012	0.012	0.000	0.000	0.000	0.000
96	A	711	ALA	0	0.001	0.007	24.022	0.014	0.014	0.000	0.000	0.000	0.000
97	A	712	LEU	0	0.011	0.008	24.624	0.005	0.005	0.000	0.000	0.000	0.000
98	A	713	VAL	0	0.008	-0.003	27.533	0.020	0.020	0.000	0.000	0.000	0.000
99	A	714	GLN	0	-0.057	-0.043	28.990	0.014	0.014	0.000	0.000	0.000	0.000
100	A	715	HIS	0	-0.097	-0.053	25.893	0.010	0.010	0.000	0.000	0.000	0.000
101	A	716	GLY	0	0.022	0.025	29.531	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	717	ALA	0	-0.017	-0.004	30.198	0.007	0.007	0.000	0.000	0.000	0.000
103	A	718	ALA	0	0.007	-0.010	31.860	0.011	0.011	0.000	0.000	0.000	0.000
104	A	719	ILE	0	-0.026	-0.015	34.255	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	720	PHE	0	0.006	-0.001	35.994	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	721	ALA	0	-0.014	-0.005	34.597	0.009	0.009	0.000	0.000	0.000	0.000
107	A	722	THR	0	-0.012	-0.004	36.427	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	723	THR	0	-0.087	-0.045	33.250	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	724	LEU	0	0.004	-0.011	35.209	0.010	0.010	0.000	0.000	0.000	0.000
110	A	725	SER	0	-0.017	-0.029	35.068	0.006	0.006	0.000	0.000	0.000	0.000
111	A	726	ASP	-1	-0.881	-0.904	36.334	-0.168	-0.168	0.000	0.000	0.000	0.000
112	A	727	GLY	0	0.013	0.014	38.864	0.005	0.005	0.000	0.000	0.000	0.000
113	A	728	ALA	0	-0.004	0.020	36.654	0.000	0.000	0.000	0.000	0.000	0.000
114	A	729	THR	0	0.005	-0.034	36.757	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	730	ALA	0	-0.002	-0.011	32.589	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	731	PHE	0	0.015	0.007	33.883	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	732	GLU	-1	-0.877	-0.930	36.157	-0.148	-0.148	0.000	0.000	0.000	0.000
118	A	733	LYS	1	0.793	0.893	32.188	0.186	0.186	0.000	0.000	0.000	0.000
119	A	734	CYS	0	-0.062	0.000	32.198	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	735	ASP	-1	-0.758	-0.877	30.719	-0.206	-0.206	0.000	0.000	0.000	0.000
121	A	736	PRO	0	-0.030	-0.016	32.654	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	737	TYR	0	-0.100	-0.047	32.817	0.011	0.011	0.000	0.000	0.000	0.000
123	A	738	ARG	1	0.830	0.909	25.988	0.275	0.275	0.000	0.000	0.000	0.000
124	A	739	GLU	-1	-0.924	-0.961	27.428	-0.296	-0.296	0.000	0.000	0.000	0.000
125	A	740	GLY	0	0.055	0.020	29.648	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	741	TYR	0	-0.027	0.000	30.622	0.010	0.010	0.000	0.000	0.000	0.000
127	A	742	ALA	0	-0.002	-0.007	33.243	0.003	0.003	0.000	0.000	0.000	0.000
128	A	743	ASP	-1	-0.888	-0.897	31.529	-0.250	-0.250	0.000	0.000	0.000	0.000
129	A	744	CYS	0	0.018	0.032	29.959	0.005	0.005	0.000	0.000	0.000	0.000
130	A	745	ALA	0	0.039	0.006	32.585	0.005	0.005	0.000	0.000	0.000	0.000
131	A	746	THR	0	-0.048	-0.042	35.861	0.013	0.013	0.000	0.000	0.000	0.000
132	A	747	TYR	0	0.024	0.005	31.596	0.001	0.001	0.000	0.000	0.000	0.000
133	A	748	LEU	0	0.026	-0.002	31.690	0.004	0.004	0.000	0.000	0.000	0.000
134	A	749	ALA	0	0.007	0.017	35.726	0.008	0.008	0.000	0.000	0.000	0.000
135	A	750	ASP	-1	-0.973	-0.983	38.255	-0.163	-0.163	0.000	0.000	0.000	0.000
136	A	751	VAL	0	0.008	-0.002	34.710	0.006	0.006	0.000	0.000	0.000	0.000
137	A	752	GLU	-1	-0.823	-0.905	38.108	-0.157	-0.157	0.000	0.000	0.000	0.000
138	A	753	GLN	0	-0.002	-0.001	40.257	0.010	0.010	0.000	0.000	0.000	0.000
139	A	754	SER	0	-0.064	-0.042	39.924	0.006	0.006	0.000	0.000	0.000	0.000
140	A	755	MET	0	0.006	0.014	39.758	0.003	0.003	0.000	0.000	0.000	0.000
141	A	756	GLY	0	0.029	0.007	42.780	0.006	0.006	0.000	0.000	0.000	0.000
142	A	757	LEU	0	-0.062	-0.022	45.269	0.007	0.007	0.000	0.000	0.000	0.000
143	A	758	MET	0	-0.013	-0.012	41.757	0.005	0.005	0.000	0.000	0.000	0.000
144	A	759	ASN	0	-0.059	-0.037	41.407	0.003	0.003	0.000	0.000	0.000	0.000
145	A	760	SER	0	-0.021	-0.020	43.606	0.002	0.002	0.000	0.000	0.000	0.000
146	A	761	GLY	0	0.053	0.034	46.349	0.005	0.005	0.000	0.000	0.000	0.000
147	A	762	ALA	0	-0.052	-0.011	44.178	0.001	0.001	0.000	0.000	0.000	0.000
148	A	763	VAL	0	0.011	0.012	41.173	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	764	TYR	0	-0.014	-0.009	37.818	0.007	0.007	0.000	0.000	0.000	0.000
150	A	765	ALA	0	0.046	0.041	38.757	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	766	LEU	0	-0.030	-0.002	34.156	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	767	TRP	0	-0.022	-0.021	33.880	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	768	ASP	-1	-0.824	-0.904	38.350	-0.110	-0.110	0.000	0.000	0.000	0.000
154	A	769	TYR	0	-0.052	-0.044	41.560	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	770	SER	0	-0.054	-0.042	44.669	0.001	0.001	0.000	0.000	0.000	0.000
156	A	771	ALA	0	0.003	0.013	48.211	0.000	0.000	0.000	0.000	0.000	0.000
157	A	772	GLU	-1	-0.975	-0.973	48.786	-0.080	-0.080	0.000	0.000	0.000	0.000
158	A	773	PHE	0	-0.049	-0.024	52.432	0.006	0.006	0.000	0.000	0.000	0.000
159	A	774	GLY	0	-0.053	-0.037	54.968	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	775	ASP	-1	-0.904	-0.952	56.810	-0.071	-0.071	0.000	0.000	0.000	0.000
161	A	776	GLU	-1	-0.744	-0.847	50.688	-0.087	-0.087	0.000	0.000	0.000	0.000
162	A	777	LEU	0	-0.030	-0.010	49.446	0.003	0.003	0.000	0.000	0.000	0.000
163	A	778	SER	0	-0.016	-0.010	48.484	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	779	PHE	0	0.005	0.005	42.120	0.001	0.001	0.000	0.000	0.000	0.000
165	A	780	ARG	1	0.751	0.852	42.280	0.101	0.101	0.000	0.000	0.000	0.000
166	A	781	GLU	-1	-0.800	-0.885	35.011	-0.178	-0.178	0.000	0.000	0.000	0.000
167	A	782	GLY	0	-0.022	-0.011	37.707	0.002	0.002	0.000	0.000	0.000	0.000
168	A	783	GLU	-1	-0.851	-0.915	38.459	-0.103	-0.103	0.000	0.000	0.000	0.000
169	A	784	SER	0	-0.036	-0.022	41.488	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	785	VAL	0	0.004	0.003	43.332	0.007	0.007	0.000	0.000	0.000	0.000
171	A	786	THR	0	0.000	0.008	45.702	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	787	VAL	0	-0.011	0.000	46.281	0.005	0.005	0.000	0.000	0.000	0.000
173	A	788	LEU	0	-0.055	-0.024	49.063	0.001	0.001	0.000	0.000	0.000	0.000
174	A	789	ARG	1	0.724	0.833	52.406	0.081	0.081	0.000	0.000	0.000	0.000
175	A	790	ARG	1	0.812	0.889	45.843	0.119	0.119	0.000	0.000	0.000	0.000
176	A	791	ASP	-1	-0.857	-0.896	50.086	-0.106	-0.106	0.000	0.000	0.000	0.000
177	A	792	GLY	0	0.007	0.003	51.868	0.004	0.004	0.000	0.000	0.000	0.000
178	A	793	PRO	0	-0.049	-0.028	53.715	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	794	GLU	-1	-0.869	-0.928	56.019	-0.076	-0.076	0.000	0.000	0.000	0.000
180	A	795	GLU	-1	-0.915	-0.964	51.094	-0.088	-0.088	0.000	0.000	0.000	0.000
181	A	796	THR	0	-0.004	-0.010	49.082	0.000	0.000	0.000	0.000	0.000	0.000
182	A	797	ASP	-1	-0.847	-0.888	45.453	-0.119	-0.119	0.000	0.000	0.000	0.000
183	A	798	TRP	0	-0.040	-0.014	46.364	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	799	TRP	0	0.012	0.002	42.358	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	800	TRP	0	-0.033	-0.017	49.476	0.001	0.001	0.000	0.000	0.000	0.000
186	A	801	ALA	0	0.008	-0.001	48.888	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	802	ALA	0	0.042	0.018	50.402	0.004	0.004	0.000	0.000	0.000	0.000
188	A	803	LEU	0	0.004	0.003	46.970	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	804	HIS	0	-0.059	-0.036	47.603	0.007	0.007	0.000	0.000	0.000	0.000
190	A	805	GLY	0	-0.040	-0.019	52.309	0.004	0.004	0.000	0.000	0.000	0.000
191	A	806	GLN	0	-0.068	-0.026	53.618	0.005	0.005	0.000	0.000	0.000	0.000
192	A	807	GLU	-1	-0.883	-0.950	53.849	-0.078	-0.078	0.000	0.000	0.000	0.000
193	A	808	GLY	0	0.018	0.008	53.499	0.003	0.003	0.000	0.000	0.000	0.000
194	A	809	TYR	0	-0.006	-0.006	51.223	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	810	VAL	0	-0.026	-0.008	46.150	0.001	0.001	0.000	0.000	0.000	0.000
196	A	811	PRO	0	0.059	0.049	43.994	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	812	ARG	1	0.892	0.916	42.910	0.119	0.119	0.000	0.000	0.000	0.000
198	A	813	ASN	0	0.018	0.007	38.981	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	814	TYR	0	-0.045	-0.024	38.364	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	815	PHE	0	0.009	-0.002	39.154	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	816	GLY	0	0.064	0.026	35.955	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	817	LEU	0	-0.024	-0.011	35.949	0.008	0.008	0.000	0.000	0.000	0.000
203	A	818	PHE	0	-0.006	0.000	33.423	0.004	0.004	0.000	0.000	0.000	0.000
204	A	819	PRO	0	0.018	0.007	34.546	0.000	0.000	0.000	0.000	0.000	0.000
205	A	820	ARG	1	0.836	0.913	30.675	0.191	0.191	0.000	0.000	0.000	0.000
206	A	821	VAL	0	0.006	0.016	26.229	0.014	0.014	0.000	0.000	0.000	0.000
207	A	822	LYS	1	0.767	0.869	29.574	0.188	0.188	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:616:SER)