FMO DATABASE

FMODB ID: YYJ52

Calculation Name: 2GEF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GEF

Chain ID: A

ChEMBL ID:

UniProt ID: Q8AZM0

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:

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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2127294.815936
FMO2-HF: Nuclear repulsion	2052310.855239
FMO2-HF: Total energy	-74983.960696
FMO2-MP2: Total energy	-75202.63412

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:559:ASP)

Summations of interaction energy for fragment #1(A:559:ASP)

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.
26.755	28.924	0.041	-1.115	-1.095	0.002

Interaction energy analysis for fragmet #1(A:559:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.945 / q_NPA : -0.978

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	561	PRO	0	-0.009	-0.005	3.343	0.019	2.188	0.041	-1.115	-1.095	0.002
4	A	562	ILE	0	0.019	0.007	5.517	-0.873	-0.873	0.000	0.000	0.000	0.000
5	A	563	SER	0	-0.012	-0.001	7.563	-2.130	-2.130	0.000	0.000	0.000	0.000
6	A	564	LEU	0	-0.017	-0.012	11.203	-0.127	-0.127	0.000	0.000	0.000	0.000
7	A	565	LEU	0	-0.008	-0.005	13.762	-0.607	-0.607	0.000	0.000	0.000	0.000
8	A	566	GLN	0	0.000	-0.013	17.511	0.566	0.566	0.000	0.000	0.000	0.000
9	A	567	THR	0	-0.001	0.000	19.415	-0.179	-0.179	0.000	0.000	0.000	0.000
10	A	568	LEU	0	0.026	0.020	20.894	0.173	0.173	0.000	0.000	0.000	0.000
11	A	569	ALA	0	0.010	0.012	24.610	-0.335	-0.335	0.000	0.000	0.000	0.000
12	A	570	TYR	0	-0.084	-0.047	27.880	-0.099	-0.099	0.000	0.000	0.000	0.000
13	A	571	LYS	1	0.850	0.922	29.093	-9.561	-9.561	0.000	0.000	0.000	0.000
14	A	572	GLN	0	0.056	0.034	31.393	0.129	0.129	0.000	0.000	0.000	0.000
15	A	573	PRO	0	0.007	-0.002	31.762	-0.169	-0.169	0.000	0.000	0.000	0.000
16	A	574	LEU	0	-0.042	-0.003	34.454	-0.140	-0.140	0.000	0.000	0.000	0.000
17	A	575	GLY	0	0.036	0.031	37.915	0.076	0.076	0.000	0.000	0.000	0.000
18	A	576	ARG	1	0.801	0.855	39.139	-7.722	-7.722	0.000	0.000	0.000	0.000
19	A	577	ASN	0	-0.050	-0.039	41.937	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	578	SER	0	-0.050	-0.037	43.771	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	579	ARG	1	0.851	0.923	44.291	-6.862	-6.862	0.000	0.000	0.000	0.000
22	A	580	ILE	0	0.013	0.007	44.893	0.113	0.113	0.000	0.000	0.000	0.000
23	A	581	VAL	0	-0.042	-0.017	43.527	-0.154	-0.154	0.000	0.000	0.000	0.000
24	A	582	HIS	0	-0.027	-0.018	45.125	0.039	0.039	0.000	0.000	0.000	0.000
25	A	583	PHE	0	-0.004	-0.006	40.938	0.035	0.035	0.000	0.000	0.000	0.000
26	A	584	THR	0	0.007	-0.029	44.180	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	585	ASP	-1	-0.889	-0.941	40.580	7.274	7.274	0.000	0.000	0.000	0.000
28	A	586	GLY	0	0.041	0.018	37.380	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	587	ALA	0	-0.021	-0.011	33.247	0.004	0.004	0.000	0.000	0.000	0.000
30	A	588	LEU	0	0.051	0.035	33.307	0.119	0.119	0.000	0.000	0.000	0.000
31	A	589	PHE	0	-0.005	-0.016	27.249	0.315	0.315	0.000	0.000	0.000	0.000
32	A	590	PRO	0	0.004	0.027	25.947	-0.158	-0.158	0.000	0.000	0.000	0.000
33	A	591	VAL	0	-0.018	-0.003	25.955	0.562	0.562	0.000	0.000	0.000	0.000
34	A	592	VAL	0	-0.009	-0.024	22.269	-0.208	-0.208	0.000	0.000	0.000	0.000
35	A	593	ALA	0	-0.005	0.007	23.422	0.223	0.223	0.000	0.000	0.000	0.000
36	A	594	PHE	0	-0.015	-0.021	20.207	-0.116	-0.116	0.000	0.000	0.000	0.000
37	A	595	GLY	0	0.034	0.026	23.775	0.014	0.014	0.000	0.000	0.000	0.000
38	A	596	ASP	-1	-0.860	-0.923	25.318	11.406	11.406	0.000	0.000	0.000	0.000
39	A	597	ASN	0	-0.056	-0.027	26.954	-0.397	-0.397	0.000	0.000	0.000	0.000
40	A	598	HIS	0	0.004	0.000	28.092	-0.322	-0.322	0.000	0.000	0.000	0.000
41	A	599	SER	0	0.015	0.005	24.629	0.522	0.522	0.000	0.000	0.000	0.000
42	A	600	THR	0	0.033	0.021	26.499	-0.328	-0.328	0.000	0.000	0.000	0.000
43	A	601	SER	0	-0.063	-0.068	26.664	0.406	0.406	0.000	0.000	0.000	0.000
44	A	602	GLU	-1	-0.824	-0.902	28.712	8.671	8.671	0.000	0.000	0.000	0.000
45	A	603	LEU	0	0.021	0.014	30.121	0.394	0.394	0.000	0.000	0.000	0.000
46	A	604	TYR	0	0.047	0.022	30.677	-0.120	-0.120	0.000	0.000	0.000	0.000
47	A	605	ILE	0	0.013	0.016	32.689	0.113	0.113	0.000	0.000	0.000	0.000
48	A	606	ALA	0	-0.041	-0.019	31.770	0.068	0.068	0.000	0.000	0.000	0.000
49	A	607	VAL	0	0.062	0.021	33.908	-0.092	-0.092	0.000	0.000	0.000	0.000
50	A	608	ARG	1	0.808	0.903	36.725	-7.430	-7.430	0.000	0.000	0.000	0.000
51	A	609	GLY	0	0.029	0.006	38.025	-0.216	-0.216	0.000	0.000	0.000	0.000
52	A	610	ASP	-1	-0.920	-0.964	38.439	7.579	7.579	0.000	0.000	0.000	0.000
53	A	611	HIS	0	0.050	0.007	39.495	-0.237	-0.237	0.000	0.000	0.000	0.000
54	A	612	ARG	1	0.857	0.896	37.872	-7.698	-7.698	0.000	0.000	0.000	0.000
55	A	613	ASP	-1	-0.838	-0.914	40.538	6.764	6.764	0.000	0.000	0.000	0.000
56	A	614	LEU	0	-0.024	-0.001	40.719	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	615	MET	0	-0.028	0.026	34.921	0.043	0.043	0.000	0.000	0.000	0.000
58	A	616	SER	0	0.018	-0.009	37.715	-0.264	-0.264	0.000	0.000	0.000	0.000
59	A	617	PRO	0	-0.050	-0.052	38.370	0.114	0.114	0.000	0.000	0.000	0.000
60	A	618	ASP	-1	-0.862	-0.905	36.217	7.847	7.847	0.000	0.000	0.000	0.000
61	A	619	VAL	0	0.014	0.013	32.217	0.246	0.246	0.000	0.000	0.000	0.000
62	A	620	ARG	1	0.862	0.926	34.297	-7.149	-7.149	0.000	0.000	0.000	0.000
63	A	621	ASP	-1	-0.873	-0.932	35.837	7.726	7.726	0.000	0.000	0.000	0.000
64	A	622	SER	0	-0.044	-0.014	29.428	0.186	0.186	0.000	0.000	0.000	0.000
65	A	623	TYR	0	0.009	-0.010	30.556	-0.172	-0.172	0.000	0.000	0.000	0.000
66	A	624	ALA	0	-0.031	0.012	25.842	0.258	0.258	0.000	0.000	0.000	0.000
67	A	625	LEU	0	0.003	-0.013	27.235	-0.359	-0.359	0.000	0.000	0.000	0.000
68	A	626	THR	0	0.000	-0.028	26.627	0.460	0.460	0.000	0.000	0.000	0.000
69	A	627	GLY	0	0.001	-0.010	26.687	0.067	0.067	0.000	0.000	0.000	0.000
70	A	628	ASP	-1	-0.816	-0.904	27.320	9.246	9.246	0.000	0.000	0.000	0.000
71	A	629	ASP	-1	-0.847	-0.898	30.099	9.591	9.591	0.000	0.000	0.000	0.000
72	A	630	HIS	1	0.873	0.949	31.575	-8.647	-8.647	0.000	0.000	0.000	0.000
73	A	631	LYS	1	0.898	0.959	31.351	-8.299	-8.299	0.000	0.000	0.000	0.000
74	A	632	VAL	0	0.028	0.016	29.023	-0.158	-0.158	0.000	0.000	0.000	0.000
75	A	633	TRP	0	-0.005	-0.015	30.898	0.268	0.268	0.000	0.000	0.000	0.000
76	A	634	GLY	0	0.095	0.032	32.057	-0.100	-0.100	0.000	0.000	0.000	0.000
77	A	635	ALA	0	-0.053	-0.011	26.856	0.230	0.230	0.000	0.000	0.000	0.000
78	A	636	THR	0	0.033	0.003	24.600	-0.354	-0.354	0.000	0.000	0.000	0.000
79	A	637	HIS	0	-0.023	0.006	21.423	0.678	0.678	0.000	0.000	0.000	0.000
80	A	651	LYS	1	0.822	0.894	22.253	-10.626	-10.626	0.000	0.000	0.000	0.000
81	A	652	PHE	0	-0.025	-0.035	22.052	0.662	0.662	0.000	0.000	0.000	0.000
82	A	653	ASN	0	-0.021	0.002	20.205	-0.713	-0.713	0.000	0.000	0.000	0.000
83	A	654	VAL	0	0.034	0.021	23.204	-0.300	-0.300	0.000	0.000	0.000	0.000
84	A	655	LYS	1	0.847	0.924	25.741	-11.185	-11.185	0.000	0.000	0.000	0.000
85	A	656	THR	0	0.058	0.015	29.878	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	657	ARG	1	0.826	0.899	33.076	-8.372	-8.372	0.000	0.000	0.000	0.000
87	A	658	THR	0	-0.038	-0.031	35.356	-0.349	-0.349	0.000	0.000	0.000	0.000
88	A	659	ASP	-1	-0.795	-0.876	34.887	8.593	8.593	0.000	0.000	0.000	0.000
89	A	660	LEU	0	-0.019	0.007	32.148	-0.110	-0.110	0.000	0.000	0.000	0.000
90	A	661	THR	0	-0.006	-0.001	34.723	0.047	0.047	0.000	0.000	0.000	0.000
91	A	662	ILE	0	-0.062	-0.027	29.307	0.074	0.074	0.000	0.000	0.000	0.000
92	A	663	LEU	0	-0.003	0.003	33.571	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	664	PRO	0	0.012	0.024	33.933	0.122	0.122	0.000	0.000	0.000	0.000
94	A	665	VAL	0	-0.018	-0.023	35.098	-0.248	-0.248	0.000	0.000	0.000	0.000
95	A	666	ALA	0	-0.050	-0.013	36.578	0.185	0.185	0.000	0.000	0.000	0.000
96	A	667	ASP	-1	-0.873	-0.949	39.057	7.349	7.349	0.000	0.000	0.000	0.000
97	A	668	VAL	0	-0.062	-0.034	38.506	0.000	0.000	0.000	0.000	0.000	0.000
98	A	669	PHE	0	-0.013	0.000	41.735	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	670	TRP	0	-0.015	-0.025	38.661	-0.078	-0.078	0.000	0.000	0.000	0.000
100	A	671	ARG	1	0.807	0.885	45.478	-6.369	-6.369	0.000	0.000	0.000	0.000
101	A	672	ALA	0	-0.013	-0.022	47.921	0.088	0.088	0.000	0.000	0.000	0.000
102	A	673	ASP	-1	-0.857	-0.886	48.790	6.319	6.319	0.000	0.000	0.000	0.000
103	A	674	GLY	0	0.017	0.010	45.416	0.054	0.054	0.000	0.000	0.000	0.000
104	A	675	SER	0	-0.046	-0.045	43.904	0.177	0.177	0.000	0.000	0.000	0.000
105	A	676	ALA	0	0.028	-0.001	42.658	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	677	ASP	-1	-0.841	-0.880	44.795	6.309	6.309	0.000	0.000	0.000	0.000
107	A	678	VAL	0	-0.019	-0.016	39.862	0.110	0.110	0.000	0.000	0.000	0.000
108	A	679	ASP	-1	-0.808	-0.874	42.219	6.941	6.941	0.000	0.000	0.000	0.000
109	A	680	VAL	0	-0.004	0.003	39.406	0.237	0.237	0.000	0.000	0.000	0.000
110	A	681	VAL	0	-0.016	-0.003	37.851	-0.180	-0.180	0.000	0.000	0.000	0.000
111	A	682	TRP	0	-0.054	-0.037	38.214	0.095	0.095	0.000	0.000	0.000	0.000
112	A	683	ASN	0	0.025	-0.029	32.291	-0.152	-0.152	0.000	0.000	0.000	0.000
113	A	684	ASP	-1	-0.850	-0.888	35.336	7.896	7.896	0.000	0.000	0.000	0.000
114	A	685	MET	0	-0.037	-0.010	28.597	0.160	0.160	0.000	0.000	0.000	0.000
115	A	686	PRO	0	-0.008	-0.007	27.161	-0.167	-0.167	0.000	0.000	0.000	0.000
116	A	687	ALA	0	0.025	0.014	28.599	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	688	VAL	0	-0.001	0.013	25.220	0.397	0.397	0.000	0.000	0.000	0.000
118	A	689	ALA	0	0.014	0.006	21.618	0.012	0.012	0.000	0.000	0.000	0.000
119	A	690	GLY	0	0.008	0.007	19.478	0.278	0.278	0.000	0.000	0.000	0.000
120	A	691	GLN	0	0.043	0.009	19.541	-0.580	-0.580	0.000	0.000	0.000	0.000
121	A	692	SER	0	0.009	0.020	20.439	-0.348	-0.348	0.000	0.000	0.000	0.000
122	A	693	SER	0	0.108	0.064	21.965	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	694	SER	0	-0.047	-0.044	23.072	-0.399	-0.399	0.000	0.000	0.000	0.000
124	A	695	ILE	0	0.044	0.029	24.741	-0.313	-0.313	0.000	0.000	0.000	0.000
125	A	696	ALA	0	0.050	0.035	27.670	-0.329	-0.329	0.000	0.000	0.000	0.000
126	A	697	LEU	0	-0.022	-0.012	26.903	-0.325	-0.325	0.000	0.000	0.000	0.000
127	A	698	ALA	0	0.031	0.015	29.410	-0.297	-0.297	0.000	0.000	0.000	0.000
128	A	699	LEU	0	0.033	0.041	31.211	-0.310	-0.310	0.000	0.000	0.000	0.000
129	A	700	ALA	0	0.026	0.033	33.490	-0.303	-0.303	0.000	0.000	0.000	0.000
130	A	701	SER	0	-0.097	-0.051	33.818	-0.266	-0.266	0.000	0.000	0.000	0.000
131	A	702	SER	0	-0.081	-0.056	34.948	-0.162	-0.162	0.000	0.000	0.000	0.000
132	A	703	LEU	0	0.060	0.045	36.054	-0.173	-0.173	0.000	0.000	0.000	0.000
133	A	704	PRO	0	-0.055	-0.015	39.273	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	705	PHE	0	0.065	0.021	39.108	-0.185	-0.185	0.000	0.000	0.000	0.000
135	A	706	VAL	0	0.010	0.011	39.009	0.210	0.210	0.000	0.000	0.000	0.000
136	A	707	PRO	0	0.009	0.007	35.793	-0.079	-0.079	0.000	0.000	0.000	0.000
137	A	708	LYS	1	0.817	0.917	37.775	-7.170	-7.170	0.000	0.000	0.000	0.000
138	A	709	ALA	0	-0.016	-0.022	33.312	0.078	0.078	0.000	0.000	0.000	0.000
139	A	710	ALA	0	-0.014	0.006	30.889	-0.039	-0.039	0.000	0.000	0.000	0.000
140	A	711	TYR	0	0.025	-0.013	28.663	0.274	0.274	0.000	0.000	0.000	0.000
141	A	712	THR	0	-0.068	-0.055	23.135	0.238	0.238	0.000	0.000	0.000	0.000
142	A	713	GLY	0	0.076	0.029	21.176	0.178	0.178	0.000	0.000	0.000	0.000
143	A	714	CYS	0	-0.086	-0.033	17.549	-0.493	-0.493	0.000	0.000	0.000	0.000
144	A	715	LEU	0	0.031	0.010	20.765	-0.129	-0.129	0.000	0.000	0.000	0.000
145	A	716	SER	0	-0.020	-0.013	19.464	0.615	0.615	0.000	0.000	0.000	0.000
146	A	717	GLY	0	-0.034	-0.014	21.551	-0.076	-0.076	0.000	0.000	0.000	0.000
147	A	718	THR	0	0.023	-0.020	25.149	0.003	0.003	0.000	0.000	0.000	0.000
148	A	719	ASN	0	0.001	0.011	21.477	-0.448	-0.448	0.000	0.000	0.000	0.000
149	A	720	VAL	0	0.019	0.007	21.764	0.321	0.321	0.000	0.000	0.000	0.000
150	A	721	GLN	0	-0.038	-0.023	16.546	0.493	0.493	0.000	0.000	0.000	0.000
151	A	722	PRO	0	-0.016	0.000	15.355	-0.484	-0.484	0.000	0.000	0.000	0.000
152	A	723	VAL	0	-0.001	0.006	16.238	1.027	1.027	0.000	0.000	0.000	0.000
153	A	724	GLN	0	0.027	0.008	12.966	-0.647	-0.647	0.000	0.000	0.000	0.000
154	A	725	PHE	0	0.046	0.009	16.916	-0.722	-0.722	0.000	0.000	0.000	0.000
155	A	726	GLY	0	0.073	0.027	20.292	-0.705	-0.705	0.000	0.000	0.000	0.000
156	A	727	ASN	0	0.040	0.013	22.261	-0.881	-0.881	0.000	0.000	0.000	0.000
157	A	728	LEU	0	-0.017	0.002	23.418	-0.486	-0.486	0.000	0.000	0.000	0.000
158	A	729	LYS	1	0.840	0.917	21.548	-12.992	-12.992	0.000	0.000	0.000	0.000
159	A	730	ALA	0	0.039	0.022	26.128	-0.407	-0.407	0.000	0.000	0.000	0.000
160	A	731	ARG	1	0.810	0.906	26.822	-10.995	-10.995	0.000	0.000	0.000	0.000
161	A	732	ALA	0	0.002	0.013	29.926	-0.338	-0.338	0.000	0.000	0.000	0.000
162	A	733	ALA	0	0.030	0.018	30.950	-0.261	-0.261	0.000	0.000	0.000	0.000
163	A	734	HIS	1	0.835	0.885	31.135	-9.766	-9.766	0.000	0.000	0.000	0.000
164	A	735	LYS	1	0.857	0.932	34.219	-8.460	-8.460	0.000	0.000	0.000	0.000
165	A	736	ILE	0	0.012	0.012	36.247	-0.175	-0.175	0.000	0.000	0.000	0.000
166	A	737	GLY	0	-0.009	0.001	37.718	-0.109	-0.109	0.000	0.000	0.000	0.000
167	A	738	LEU	0	-0.021	0.003	34.845	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	739	PRO	0	-0.011	-0.003	32.389	0.222	0.222	0.000	0.000	0.000	0.000
169	A	740	LEU	0	-0.043	-0.033	25.191	0.051	0.051	0.000	0.000	0.000	0.000
170	A	741	VAL	0	-0.025	-0.009	28.455	0.093	0.093	0.000	0.000	0.000	0.000
171	A	742	GLY	0	0.043	0.024	25.403	0.102	0.102	0.000	0.000	0.000	0.000
172	A	743	MET	0	-0.020	0.022	19.248	0.209	0.209	0.000	0.000	0.000	0.000
173	A	744	THR	0	-0.059	-0.039	19.623	0.316	0.316	0.000	0.000	0.000	0.000
174	A	745	GLN	0	-0.065	-0.057	13.330	0.803	0.803	0.000	0.000	0.000	0.000
175	A	746	ASP	-1	-0.826	-0.900	16.360	15.016	15.016	0.000	0.000	0.000	0.000
176	A	747	GLY	0	-0.013	0.006	18.510	-0.418	-0.418	0.000	0.000	0.000	0.000
177	A	748	GLY	0	-0.025	-0.017	21.591	-0.468	-0.468	0.000	0.000	0.000	0.000
178	A	749	GLU	-1	-0.760	-0.849	23.044	12.762	12.762	0.000	0.000	0.000	0.000
179	A	750	ASP	-1	-0.769	-0.851	26.154	9.899	9.899	0.000	0.000	0.000	0.000
180	A	751	THR	0	-0.047	-0.032	28.782	-0.347	-0.347	0.000	0.000	0.000	0.000
181	A	752	ARG	1	0.820	0.889	18.572	-14.167	-14.167	0.000	0.000	0.000	0.000
182	A	753	ILE	0	0.009	0.008	25.579	-0.271	-0.271	0.000	0.000	0.000	0.000
183	A	754	CYS	0	-0.035	-0.055	22.662	0.409	0.409	0.000	0.000	0.000	0.000
184	A	755	THR	0	-0.035	-0.023	24.106	0.339	0.339	0.000	0.000	0.000	0.000
185	A	756	LEU	0	0.010	-0.011	26.733	-0.134	-0.134	0.000	0.000	0.000	0.000
186	A	757	ASP	-1	-0.856	-0.906	29.014	9.484	9.484	0.000	0.000	0.000	0.000
187	A	758	ASP	-1	-0.829	-0.890	28.464	10.214	10.214	0.000	0.000	0.000	0.000
188	A	759	ALA	0	-0.045	-0.034	29.110	-0.165	-0.165	0.000	0.000	0.000	0.000
189	A	760	ALA	0	-0.025	-0.012	31.156	-0.209	-0.209	0.000	0.000	0.000	0.000
190	A	761	ASP	-1	-0.877	-0.930	34.511	8.150	8.150	0.000	0.000	0.000	0.000
191	A	762	HIS	0	0.040	0.021	32.865	-0.139	-0.139	0.000	0.000	0.000	0.000
192	A	763	ALA	0	0.001	-0.001	34.781	-0.171	-0.171	0.000	0.000	0.000	0.000
193	A	764	PHE	0	-0.008	0.008	36.241	-0.266	-0.266	0.000	0.000	0.000	0.000
194	A	765	ASP	-1	-0.867	-0.931	37.668	7.798	7.798	0.000	0.000	0.000	0.000
195	A	766	SER	0	-0.107	-0.062	37.025	-0.168	-0.168	0.000	0.000	0.000	0.000
196	A	767	MET	0	-0.013	0.015	39.093	-0.088	-0.088	0.000	0.000	0.000	0.000
197	A	768	GLU	-1	-0.858	-0.895	42.543	6.599	6.599	0.000	0.000	0.000	0.000
198	A	769	SER	0	-0.144	-0.092	43.663	0.044	0.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:559:ASP)