FMO DATABASE

FMODB ID: 7MG6K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2225079.254083
FMO2-HF: Nuclear repulsion	2144303.017492
FMO2-HF: Total energy	-80776.23659
FMO2-MP2: Total energy	-81008.030266

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.
-4.678	-3.362	-0.007	-0.581	-0.728	0.003

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 : 0.003 / q_NPA : -0.012

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	1.021	1.022	3.824	0.467	1.578	-0.005	-0.570	-0.537	0.003
4	A	619	LYS	1	0.945	0.959	6.227	0.791	0.791	0.000	0.000	0.000	0.000
5	A	620	ALA	0	0.012	0.010	8.496	-0.116	-0.116	0.000	0.000	0.000	0.000
6	A	621	ARG	1	0.935	0.980	11.664	0.272	0.272	0.000	0.000	0.000	0.000
7	A	622	ARG	1	0.971	0.973	13.116	-0.212	-0.212	0.000	0.000	0.000	0.000
8	A	623	ALA	0	0.038	-0.004	15.504	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	624	ARG	1	0.932	0.967	18.837	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	625	LEU	0	0.005	0.025	14.690	0.009	0.009	0.000	0.000	0.000	0.000
11	A	626	ASN	0	0.041	0.012	18.350	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	627	PRO	0	0.027	-0.006	15.964	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	628	LEU	0	0.067	0.048	15.943	-0.046	-0.046	0.000	0.000	0.000	0.000
14	A	629	VAL	0	0.008	0.003	17.025	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	630	LEU	0	-0.024	-0.016	12.347	0.007	0.007	0.000	0.000	0.000	0.000
16	A	631	LEU	0	-0.008	0.011	12.559	-0.080	-0.080	0.000	0.000	0.000	0.000
17	A	632	LEU	0	0.028	0.009	13.849	-0.059	-0.059	0.000	0.000	0.000	0.000
18	A	633	ASP	-1	-0.876	-0.928	13.174	-0.138	-0.138	0.000	0.000	0.000	0.000
19	A	634	ALA	0	-0.040	-0.021	9.604	0.003	0.003	0.000	0.000	0.000	0.000
20	A	635	ALA	0	-0.004	-0.004	10.902	-0.099	-0.099	0.000	0.000	0.000	0.000
21	A	636	LEU	0	-0.010	0.004	13.540	0.009	0.009	0.000	0.000	0.000	0.000
22	A	637	THR	0	-0.094	-0.060	10.295	0.012	0.012	0.000	0.000	0.000	0.000
23	A	638	GLY	0	0.052	0.032	10.437	0.062	0.062	0.000	0.000	0.000	0.000
24	A	639	GLU	-1	-0.963	-0.966	4.869	-1.407	-1.345	-0.001	-0.002	-0.059	0.000
25	A	640	LEU	0	0.041	0.013	7.353	0.028	0.028	0.000	0.000	0.000	0.000
26	A	641	GLU	-1	-0.837	-0.928	4.446	-4.192	-4.049	-0.001	-0.009	-0.132	0.000
27	A	642	VAL	0	-0.071	-0.041	5.987	0.628	0.628	0.000	0.000	0.000	0.000
28	A	643	VAL	0	0.040	0.027	8.373	0.362	0.362	0.000	0.000	0.000	0.000
29	A	644	GLN	0	-0.052	-0.031	10.647	0.082	0.082	0.000	0.000	0.000	0.000
30	A	645	GLN	0	-0.084	-0.048	10.662	0.121	0.121	0.000	0.000	0.000	0.000
31	A	646	ALA	0	-0.001	-0.006	12.325	0.154	0.154	0.000	0.000	0.000	0.000
32	A	647	VAL	0	0.028	0.001	14.457	0.091	0.091	0.000	0.000	0.000	0.000
33	A	648	LYS	1	0.847	0.939	15.086	0.690	0.690	0.000	0.000	0.000	0.000
34	A	649	GLU	-1	-0.972	-0.972	16.266	-0.247	-0.247	0.000	0.000	0.000	0.000
35	A	650	MET	0	-0.076	-0.006	18.331	0.031	0.031	0.000	0.000	0.000	0.000
36	A	651	ASN	0	-0.003	-0.017	20.313	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	652	ASP	-1	-0.807	-0.901	23.123	-0.218	-0.218	0.000	0.000	0.000	0.000
38	A	653	PRO	0	0.000	-0.013	19.972	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	654	SER	0	-0.023	-0.004	20.746	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	655	GLN	0	-0.071	-0.028	21.693	0.022	0.022	0.000	0.000	0.000	0.000
41	A	656	PRO	0	0.013	0.020	22.257	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	657	ASN	0	-0.010	-0.010	22.378	0.012	0.012	0.000	0.000	0.000	0.000
43	A	658	GLU	-1	-0.954	-1.006	24.504	-0.063	-0.063	0.000	0.000	0.000	0.000
44	A	659	GLU	-1	-0.918	-0.947	26.084	-0.070	-0.070	0.000	0.000	0.000	0.000
45	A	660	GLY	0	-0.006	0.004	27.364	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	661	ILE	0	-0.011	0.001	21.513	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	662	THR	0	0.007	-0.037	21.871	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	663	ALA	0	0.013	-0.022	16.698	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	664	LEU	0	0.033	0.015	18.060	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	665	HIS	0	0.054	0.061	20.130	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	666	ASN	0	0.003	-0.023	17.137	0.027	0.027	0.000	0.000	0.000	0.000
52	A	667	ALA	0	-0.015	-0.001	16.155	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	668	ILE	0	-0.038	-0.005	17.097	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	669	CYS	0	-0.040	-0.015	20.350	0.016	0.016	0.000	0.000	0.000	0.000
55	A	670	GLY	0	-0.026	-0.008	16.450	0.025	0.025	0.000	0.000	0.000	0.000
56	A	671	ALA	0	0.003	0.015	16.651	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	672	ASN	0	-0.043	-0.017	13.334	-0.057	-0.057	0.000	0.000	0.000	0.000
58	A	673	TYR	0	-0.025	-0.054	15.365	-0.065	-0.065	0.000	0.000	0.000	0.000
59	A	674	SER	0	0.008	0.011	12.541	0.004	0.004	0.000	0.000	0.000	0.000
60	A	675	ILE	0	-0.019	-0.012	10.795	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	676	VAL	0	0.014	0.007	14.373	0.029	0.029	0.000	0.000	0.000	0.000
62	A	677	ASP	-1	-0.855	-0.922	17.999	-0.412	-0.412	0.000	0.000	0.000	0.000
63	A	678	PHE	0	-0.071	-0.035	15.022	0.002	0.002	0.000	0.000	0.000	0.000
64	A	679	LEU	0	-0.005	-0.020	16.295	0.033	0.033	0.000	0.000	0.000	0.000
65	A	680	ILE	0	0.029	0.027	18.754	0.038	0.038	0.000	0.000	0.000	0.000
66	A	681	THR	0	-0.041	-0.016	20.223	0.036	0.036	0.000	0.000	0.000	0.000
67	A	682	ALA	0	-0.089	-0.045	19.082	0.019	0.019	0.000	0.000	0.000	0.000
68	A	683	GLY	0	-0.012	-0.003	21.224	0.020	0.020	0.000	0.000	0.000	0.000
69	A	684	ALA	0	-0.068	-0.024	21.105	0.022	0.022	0.000	0.000	0.000	0.000
70	A	685	ASN	0	0.031	-0.005	23.233	0.013	0.013	0.000	0.000	0.000	0.000
71	A	686	VAL	0	0.057	0.019	25.260	0.000	0.000	0.000	0.000	0.000	0.000
72	A	687	ASN	0	-0.030	-0.023	26.874	0.008	0.008	0.000	0.000	0.000	0.000
73	A	688	SER	0	-0.077	-0.038	26.325	0.011	0.011	0.000	0.000	0.000	0.000
74	A	689	PRO	0	0.006	0.000	28.093	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	690	ASP	-1	-0.814	-0.891	27.371	-0.120	-0.120	0.000	0.000	0.000	0.000
76	A	691	SER	0	0.012	-0.006	29.217	0.006	0.006	0.000	0.000	0.000	0.000
77	A	692	HIS	0	-0.018	-0.012	31.289	0.007	0.007	0.000	0.000	0.000	0.000
78	A	693	GLY	0	-0.005	-0.018	32.437	0.004	0.004	0.000	0.000	0.000	0.000
79	A	694	TRP	0	-0.022	-0.012	28.715	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	695	THR	0	0.013	0.001	29.100	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	696	PRO	0	0.008	-0.011	24.687	0.002	0.002	0.000	0.000	0.000	0.000
82	A	697	LEU	0	0.055	0.024	26.359	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	698	HIS	0	0.009	0.028	28.896	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	699	CYS	0	-0.043	-0.008	24.943	0.007	0.007	0.000	0.000	0.000	0.000
85	A	700	ALA	0	0.041	0.020	25.332	0.002	0.002	0.000	0.000	0.000	0.000
86	A	701	ALA	0	0.060	0.019	26.269	0.003	0.003	0.000	0.000	0.000	0.000
87	A	702	SER	0	-0.019	0.020	27.649	0.008	0.008	0.000	0.000	0.000	0.000
88	A	703	CYS	0	-0.096	-0.040	24.577	0.009	0.009	0.000	0.000	0.000	0.000
89	A	704	ASN	0	-0.064	-0.053	26.791	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	705	ASP	-1	-0.751	-0.865	22.774	-0.241	-0.241	0.000	0.000	0.000	0.000
91	A	706	THR	0	0.034	-0.012	26.255	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	707	VAL	0	0.014	0.011	23.290	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	708	ILE	0	-0.013	-0.004	20.527	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	709	CYS	0	-0.023	-0.010	24.448	0.003	0.003	0.000	0.000	0.000	0.000
95	A	710	MET	0	-0.024	-0.001	27.969	0.004	0.004	0.000	0.000	0.000	0.000
96	A	711	ALA	0	0.019	0.024	24.188	0.003	0.003	0.000	0.000	0.000	0.000
97	A	712	LEU	0	-0.002	0.007	24.319	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	713	VAL	0	0.009	0.006	27.342	0.008	0.008	0.000	0.000	0.000	0.000
99	A	714	GLN	0	-0.073	-0.058	28.975	0.009	0.009	0.000	0.000	0.000	0.000
100	A	715	HIS	0	-0.089	-0.063	26.435	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	716	GLY	0	0.011	0.017	29.176	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	717	ALA	0	-0.006	0.007	29.746	0.005	0.005	0.000	0.000	0.000	0.000
103	A	718	ALA	0	-0.017	-0.023	31.471	0.007	0.007	0.000	0.000	0.000	0.000
104	A	719	ILE	0	-0.007	-0.012	34.214	0.000	0.000	0.000	0.000	0.000	0.000
105	A	720	PHE	0	0.021	0.003	36.044	0.002	0.002	0.000	0.000	0.000	0.000
106	A	721	ALA	0	-0.028	0.001	34.674	0.006	0.006	0.000	0.000	0.000	0.000
107	A	722	THR	0	-0.018	-0.021	36.511	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	723	THR	0	-0.126	-0.084	33.529	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	724	LEU	0	-0.013	-0.013	35.782	0.005	0.005	0.000	0.000	0.000	0.000
110	A	725	SER	0	-0.032	-0.007	35.704	0.005	0.005	0.000	0.000	0.000	0.000
111	A	726	ASP	-1	-0.882	-0.924	37.230	-0.080	-0.080	0.000	0.000	0.000	0.000
112	A	727	GLY	0	0.036	0.026	39.450	0.001	0.001	0.000	0.000	0.000	0.000
113	A	728	ALA	0	0.027	0.032	37.316	0.000	0.000	0.000	0.000	0.000	0.000
114	A	729	THR	0	0.026	0.002	36.910	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	730	ALA	0	-0.006	-0.020	32.428	0.000	0.000	0.000	0.000	0.000	0.000
116	A	731	PHE	0	0.032	0.011	34.032	0.000	0.000	0.000	0.000	0.000	0.000
117	A	732	GLU	-1	-0.858	-0.929	36.312	-0.075	-0.075	0.000	0.000	0.000	0.000
118	A	733	LYS	1	0.814	0.914	32.269	0.093	0.093	0.000	0.000	0.000	0.000
119	A	734	CYS	0	-0.065	0.006	32.380	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	735	ASP	-1	-0.802	-0.924	31.225	-0.071	-0.071	0.000	0.000	0.000	0.000
121	A	736	PRO	0	-0.048	-0.016	33.053	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	737	TYR	0	-0.082	-0.037	33.557	0.007	0.007	0.000	0.000	0.000	0.000
123	A	738	ARG	1	0.855	0.924	27.043	0.105	0.105	0.000	0.000	0.000	0.000
124	A	739	GLU	-1	-0.951	-0.976	26.893	-0.113	-0.113	0.000	0.000	0.000	0.000
125	A	740	GLY	0	0.056	0.011	29.591	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	741	TYR	0	-0.005	0.014	31.024	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	742	ALA	0	-0.021	-0.016	33.535	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	743	ASP	-1	-0.885	-0.937	31.323	-0.136	-0.136	0.000	0.000	0.000	0.000
129	A	744	CYS	0	0.038	0.036	30.828	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	745	ALA	0	0.034	0.007	32.655	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	746	THR	0	-0.033	-0.020	35.941	0.004	0.004	0.000	0.000	0.000	0.000
132	A	747	TYR	0	0.036	0.020	31.514	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	748	LEU	0	0.014	-0.004	32.110	0.000	0.000	0.000	0.000	0.000	0.000
134	A	749	ALA	0	0.015	0.019	35.756	0.003	0.003	0.000	0.000	0.000	0.000
135	A	750	ASP	-1	-0.963	-0.984	38.330	-0.099	-0.099	0.000	0.000	0.000	0.000
136	A	751	VAL	0	-0.032	-0.012	34.512	0.001	0.001	0.000	0.000	0.000	0.000
137	A	752	GLU	-1	-0.940	-0.980	37.974	-0.091	-0.091	0.000	0.000	0.000	0.000
138	A	753	GLN	0	-0.017	-0.007	40.322	0.003	0.003	0.000	0.000	0.000	0.000
139	A	754	SER	0	-0.073	-0.042	39.971	0.002	0.002	0.000	0.000	0.000	0.000
140	A	755	MET	0	0.012	0.013	39.119	0.000	0.000	0.000	0.000	0.000	0.000
141	A	756	GLY	0	0.052	0.014	42.646	0.004	0.004	0.000	0.000	0.000	0.000
142	A	757	LEU	0	-0.105	-0.049	45.005	0.005	0.005	0.000	0.000	0.000	0.000
143	A	758	MET	0	-0.014	-0.009	41.924	0.003	0.003	0.000	0.000	0.000	0.000
144	A	759	ASN	0	-0.027	-0.013	40.977	0.001	0.001	0.000	0.000	0.000	0.000
145	A	760	SER	0	-0.024	-0.024	43.396	0.001	0.001	0.000	0.000	0.000	0.000
146	A	761	GLY	0	0.041	0.030	45.869	0.003	0.003	0.000	0.000	0.000	0.000
147	A	762	ALA	0	-0.051	-0.015	43.496	0.002	0.002	0.000	0.000	0.000	0.000
148	A	763	VAL	0	0.001	0.009	40.814	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	764	TYR	0	-0.014	-0.017	37.381	0.002	0.002	0.000	0.000	0.000	0.000
150	A	765	ALA	0	0.043	0.048	38.510	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	766	LEU	0	-0.043	-0.012	33.983	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	767	TRP	0	-0.029	-0.022	33.774	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	768	ASP	-1	-0.843	-0.911	38.236	-0.098	-0.098	0.000	0.000	0.000	0.000
154	A	769	TYR	0	-0.043	-0.045	41.463	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	770	SER	0	-0.071	-0.050	44.462	0.000	0.000	0.000	0.000	0.000	0.000
156	A	771	ALA	0	0.006	0.010	47.869	0.000	0.000	0.000	0.000	0.000	0.000
157	A	772	GLU	-1	-0.961	-0.978	48.554	-0.059	-0.059	0.000	0.000	0.000	0.000
158	A	773	PHE	0	-0.060	-0.024	52.298	0.004	0.004	0.000	0.000	0.000	0.000
159	A	774	GLY	0	-0.044	-0.030	54.675	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	775	ASP	-1	-0.932	-0.965	56.140	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	776	GLU	-1	-0.755	-0.861	51.138	-0.061	-0.061	0.000	0.000	0.000	0.000
162	A	777	LEU	0	-0.029	-0.019	49.030	0.001	0.001	0.000	0.000	0.000	0.000
163	A	778	SER	0	-0.019	-0.009	48.164	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	779	PHE	0	-0.006	-0.013	41.906	0.000	0.000	0.000	0.000	0.000	0.000
165	A	780	ARG	1	0.811	0.911	41.830	0.083	0.083	0.000	0.000	0.000	0.000
166	A	781	GLU	-1	-0.901	-0.970	35.242	-0.142	-0.142	0.000	0.000	0.000	0.000
167	A	782	GLY	0	0.004	0.006	37.365	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	783	GLU	-1	-0.940	-0.963	38.177	-0.087	-0.087	0.000	0.000	0.000	0.000
169	A	784	SER	0	-0.041	-0.017	41.416	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	785	VAL	0	0.026	0.007	42.981	0.005	0.005	0.000	0.000	0.000	0.000
171	A	786	THR	0	-0.028	-0.006	45.176	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	787	VAL	0	-0.003	0.008	45.615	0.003	0.003	0.000	0.000	0.000	0.000
173	A	788	LEU	0	-0.051	-0.020	48.542	0.001	0.001	0.000	0.000	0.000	0.000
174	A	789	ARG	1	0.855	0.919	52.151	0.055	0.055	0.000	0.000	0.000	0.000
175	A	790	ARG	1	0.935	0.978	46.556	0.076	0.076	0.000	0.000	0.000	0.000
176	A	791	ASP	-1	-0.925	-0.959	50.003	-0.065	-0.065	0.000	0.000	0.000	0.000
177	A	792	GLY	0	-0.036	-0.009	51.902	0.003	0.003	0.000	0.000	0.000	0.000
178	A	793	PRO	0	-0.042	-0.025	53.510	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	794	GLU	-1	-0.973	-1.002	55.520	-0.048	-0.048	0.000	0.000	0.000	0.000
180	A	795	GLU	-1	-0.926	-0.960	51.212	-0.054	-0.054	0.000	0.000	0.000	0.000
181	A	796	THR	0	0.008	0.009	49.241	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	797	ASP	-1	-0.952	-0.971	45.956	-0.070	-0.070	0.000	0.000	0.000	0.000
183	A	798	TRP	0	0.013	-0.001	46.448	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	799	TRP	0	0.007	0.002	42.328	0.000	0.000	0.000	0.000	0.000	0.000
185	A	800	TRP	0	-0.054	-0.016	49.424	0.000	0.000	0.000	0.000	0.000	0.000
186	A	801	ALA	0	0.012	-0.007	48.696	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	802	ALA	0	0.039	0.012	50.025	0.003	0.003	0.000	0.000	0.000	0.000
188	A	803	LEU	0	0.013	0.009	46.625	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	804	HIS	0	-0.018	-0.016	47.479	0.004	0.004	0.000	0.000	0.000	0.000
190	A	805	GLY	0	-0.048	-0.026	51.889	0.002	0.002	0.000	0.000	0.000	0.000
191	A	806	GLN	0	-0.045	-0.008	53.148	0.004	0.004	0.000	0.000	0.000	0.000
192	A	807	GLU	-1	-0.870	-0.945	53.220	-0.057	-0.057	0.000	0.000	0.000	0.000
193	A	808	GLY	0	0.009	0.003	53.098	0.002	0.002	0.000	0.000	0.000	0.000
194	A	809	TYR	0	0.000	0.006	51.201	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	810	VAL	0	-0.037	-0.004	45.990	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	811	PRO	0	0.063	0.048	43.699	0.000	0.000	0.000	0.000	0.000	0.000
197	A	812	ARG	1	1.014	0.992	42.985	0.071	0.071	0.000	0.000	0.000	0.000
198	A	813	ASN	0	-0.016	-0.007	38.979	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	814	TYR	0	-0.034	-0.025	38.369	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	815	PHE	0	-0.012	-0.012	38.938	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	816	GLY	0	0.060	0.032	35.678	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	817	LEU	0	-0.007	-0.003	35.671	0.005	0.005	0.000	0.000	0.000	0.000
203	A	818	PHE	0	-0.024	-0.012	33.014	0.002	0.002	0.000	0.000	0.000	0.000
204	A	819	PRO	0	0.000	0.007	33.796	0.001	0.001	0.000	0.000	0.000	0.000
205	A	820	ARG	1	0.847	0.912	30.280	0.148	0.148	0.000	0.000	0.000	0.000
206	A	821	VAL	0	0.028	0.027	25.942	0.007	0.007	0.000	0.000	0.000	0.000
207	A	822	LYS	1	0.889	0.955	28.614	0.161	0.161	0.000	0.000	0.000	0.000

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