FMO DATABASE

FMODB ID: 4382N

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	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	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2125528.660451
FMO2-HF: Nuclear repulsion	2050548.408114
FMO2-HF: Total energy	-74980.252336
FMO2-MP2: Total energy	-75199.079004

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.
29.397	31.363	0.028	-1.004	-0.99	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 : -0.957 / q_NPA : -0.985

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	-0.039	-0.018	3.442	0.678	2.644	0.028	-1.004	-0.990	0.002
4	A	562	ILE	0	0.043	0.038	5.814	0.590	0.590	0.000	0.000	0.000	0.000
5	A	563	SER	0	-0.013	-0.017	7.856	-2.110	-2.110	0.000	0.000	0.000	0.000
6	A	564	LEU	0	-0.014	-0.018	11.152	-0.282	-0.282	0.000	0.000	0.000	0.000
7	A	565	LEU	0	0.018	0.009	13.826	-0.610	-0.610	0.000	0.000	0.000	0.000
8	A	566	GLN	0	-0.035	-0.024	17.556	0.710	0.710	0.000	0.000	0.000	0.000
9	A	567	THR	0	-0.012	-0.004	19.538	-0.482	-0.482	0.000	0.000	0.000	0.000
10	A	568	LEU	0	0.010	0.020	21.221	0.173	0.173	0.000	0.000	0.000	0.000
11	A	569	ALA	0	0.006	0.004	24.572	-0.332	-0.332	0.000	0.000	0.000	0.000
12	A	570	TYR	0	-0.026	-0.018	27.870	0.085	0.085	0.000	0.000	0.000	0.000
13	A	571	LYS	1	0.941	0.978	29.453	-9.072	-9.072	0.000	0.000	0.000	0.000
14	A	572	GLN	0	0.000	-0.010	31.458	0.161	0.161	0.000	0.000	0.000	0.000
15	A	573	PRO	0	0.034	0.017	31.961	-0.134	-0.134	0.000	0.000	0.000	0.000
16	A	574	LEU	0	-0.036	0.004	34.514	-0.168	-0.168	0.000	0.000	0.000	0.000
17	A	575	GLY	0	0.015	0.011	37.366	0.146	0.146	0.000	0.000	0.000	0.000
18	A	576	ARG	1	0.889	0.922	39.044	-7.493	-7.493	0.000	0.000	0.000	0.000
19	A	577	ASN	0	-0.064	-0.048	41.764	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	578	SER	0	-0.039	-0.025	43.727	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	579	ARG	1	0.981	0.987	44.201	-6.649	-6.649	0.000	0.000	0.000	0.000
22	A	580	ILE	0	0.013	0.020	44.696	0.119	0.119	0.000	0.000	0.000	0.000
23	A	581	VAL	0	-0.041	-0.020	43.550	-0.132	-0.132	0.000	0.000	0.000	0.000
24	A	582	HIS	0	-0.022	0.007	45.044	0.051	0.051	0.000	0.000	0.000	0.000
25	A	583	PHE	0	-0.002	-0.002	41.246	0.011	0.011	0.000	0.000	0.000	0.000
26	A	584	THR	0	0.013	-0.028	44.166	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	585	ASP	-1	-0.949	-0.964	40.406	7.137	7.137	0.000	0.000	0.000	0.000
28	A	586	GLY	0	0.044	0.013	37.288	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	587	ALA	0	-0.017	-0.001	33.157	0.017	0.017	0.000	0.000	0.000	0.000
30	A	588	LEU	0	0.025	0.028	33.070	0.114	0.114	0.000	0.000	0.000	0.000
31	A	589	PHE	0	-0.003	-0.005	27.176	0.257	0.257	0.000	0.000	0.000	0.000
32	A	590	PRO	0	-0.024	0.003	25.652	-0.101	-0.101	0.000	0.000	0.000	0.000
33	A	591	VAL	0	0.000	-0.003	25.815	0.393	0.393	0.000	0.000	0.000	0.000
34	A	592	VAL	0	-0.033	-0.017	21.766	-0.176	-0.176	0.000	0.000	0.000	0.000
35	A	593	ALA	0	0.009	0.006	23.706	0.229	0.229	0.000	0.000	0.000	0.000
36	A	594	PHE	0	-0.031	-0.028	20.151	-0.174	-0.174	0.000	0.000	0.000	0.000
37	A	595	GLY	0	0.040	0.030	23.789	0.032	0.032	0.000	0.000	0.000	0.000
38	A	596	ASP	-1	-0.883	-0.930	25.202	11.396	11.396	0.000	0.000	0.000	0.000
39	A	597	ASN	0	-0.128	-0.077	26.571	-0.357	-0.357	0.000	0.000	0.000	0.000
40	A	598	HIS	0	-0.004	-0.018	28.232	-0.155	-0.155	0.000	0.000	0.000	0.000
41	A	599	SER	0	0.048	0.031	24.688	0.460	0.460	0.000	0.000	0.000	0.000
42	A	600	THR	0	-0.056	-0.018	26.539	-0.388	-0.388	0.000	0.000	0.000	0.000
43	A	601	SER	0	-0.003	-0.049	26.671	0.378	0.378	0.000	0.000	0.000	0.000
44	A	602	GLU	-1	-0.816	-0.901	28.445	8.814	8.814	0.000	0.000	0.000	0.000
45	A	603	LEU	0	-0.001	-0.006	29.963	0.341	0.341	0.000	0.000	0.000	0.000
46	A	604	TYR	0	0.058	0.032	30.773	-0.115	-0.115	0.000	0.000	0.000	0.000
47	A	605	ILE	0	-0.007	0.007	32.639	0.152	0.152	0.000	0.000	0.000	0.000
48	A	606	ALA	0	-0.006	-0.005	31.775	0.031	0.031	0.000	0.000	0.000	0.000
49	A	607	VAL	0	0.032	0.018	33.807	-0.060	-0.060	0.000	0.000	0.000	0.000
50	A	608	ARG	1	0.874	0.911	36.839	-7.332	-7.332	0.000	0.000	0.000	0.000
51	A	609	GLY	0	0.034	0.024	38.049	-0.206	-0.206	0.000	0.000	0.000	0.000
52	A	610	ASP	-1	-1.000	-1.017	38.568	7.347	7.347	0.000	0.000	0.000	0.000
53	A	611	HIS	0	0.098	0.052	39.302	-0.210	-0.210	0.000	0.000	0.000	0.000
54	A	612	ARG	1	0.968	0.952	38.127	-7.540	-7.540	0.000	0.000	0.000	0.000
55	A	613	ASP	-1	-0.967	-0.975	40.353	6.804	6.804	0.000	0.000	0.000	0.000
56	A	614	LEU	0	0.004	0.004	41.163	-0.109	-0.109	0.000	0.000	0.000	0.000
57	A	615	MET	0	-0.086	-0.002	34.775	0.062	0.062	0.000	0.000	0.000	0.000
58	A	616	SER	0	0.051	0.019	37.296	-0.251	-0.251	0.000	0.000	0.000	0.000
59	A	617	PRO	0	-0.017	-0.045	38.464	0.095	0.095	0.000	0.000	0.000	0.000
60	A	618	ASP	-1	-0.917	-0.927	35.703	7.863	7.863	0.000	0.000	0.000	0.000
61	A	619	VAL	0	-0.018	-0.019	32.227	0.230	0.230	0.000	0.000	0.000	0.000
62	A	620	ARG	1	0.872	0.938	34.192	-6.946	-6.946	0.000	0.000	0.000	0.000
63	A	621	ASP	-1	-0.921	-0.945	35.191	7.773	7.773	0.000	0.000	0.000	0.000
64	A	622	SER	0	-0.037	-0.014	29.531	0.209	0.209	0.000	0.000	0.000	0.000
65	A	623	TYR	0	0.019	-0.010	30.498	-0.193	-0.193	0.000	0.000	0.000	0.000
66	A	624	ALA	0	-0.028	0.013	25.961	0.246	0.246	0.000	0.000	0.000	0.000
67	A	625	LEU	0	-0.033	-0.041	27.193	-0.320	-0.320	0.000	0.000	0.000	0.000
68	A	626	THR	0	0.021	0.008	26.697	0.409	0.409	0.000	0.000	0.000	0.000
69	A	627	GLY	0	0.038	0.008	26.794	0.043	0.043	0.000	0.000	0.000	0.000
70	A	628	ASP	-1	-0.885	-0.936	27.492	9.128	9.128	0.000	0.000	0.000	0.000
71	A	629	ASP	-1	-0.884	-0.919	30.099	9.233	9.233	0.000	0.000	0.000	0.000
72	A	630	HIS	1	0.857	0.947	31.709	-8.636	-8.636	0.000	0.000	0.000	0.000
73	A	631	LYS	1	0.957	0.976	31.525	-8.034	-8.034	0.000	0.000	0.000	0.000
74	A	632	VAL	0	0.036	0.040	28.967	-0.180	-0.180	0.000	0.000	0.000	0.000
75	A	633	TRP	0	0.009	-0.024	31.011	0.265	0.265	0.000	0.000	0.000	0.000
76	A	634	GLY	0	0.073	0.019	31.962	-0.048	-0.048	0.000	0.000	0.000	0.000
77	A	635	ALA	0	-0.056	-0.006	26.993	0.191	0.191	0.000	0.000	0.000	0.000
78	A	636	THR	0	0.020	-0.016	24.468	-0.247	-0.247	0.000	0.000	0.000	0.000
79	A	637	HIS	0	0.008	0.022	21.455	0.599	0.599	0.000	0.000	0.000	0.000
80	A	651	LYS	1	0.857	0.901	22.532	-10.438	-10.438	0.000	0.000	0.000	0.000
81	A	652	PHE	0	-0.073	-0.042	22.337	0.603	0.603	0.000	0.000	0.000	0.000
82	A	653	ASN	0	-0.004	0.000	21.082	-0.610	-0.610	0.000	0.000	0.000	0.000
83	A	654	VAL	0	0.007	0.005	23.441	-0.275	-0.275	0.000	0.000	0.000	0.000
84	A	655	LYS	1	0.951	0.992	26.690	-10.631	-10.631	0.000	0.000	0.000	0.000
85	A	656	THR	0	0.056	0.001	30.029	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	657	ARG	1	0.922	0.954	32.813	-8.253	-8.253	0.000	0.000	0.000	0.000
87	A	658	THR	0	-0.062	-0.032	35.146	-0.356	-0.356	0.000	0.000	0.000	0.000
88	A	659	ASP	-1	-0.860	-0.911	34.771	8.295	8.295	0.000	0.000	0.000	0.000
89	A	660	LEU	0	-0.015	-0.008	32.020	-0.086	-0.086	0.000	0.000	0.000	0.000
90	A	661	THR	0	0.006	0.014	34.622	0.072	0.072	0.000	0.000	0.000	0.000
91	A	662	ILE	0	-0.075	-0.027	29.289	0.003	0.003	0.000	0.000	0.000	0.000
92	A	663	LEU	0	-0.007	-0.005	33.558	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	664	PRO	0	-0.011	0.014	33.814	0.108	0.108	0.000	0.000	0.000	0.000
94	A	665	VAL	0	0.022	-0.013	34.899	-0.222	-0.222	0.000	0.000	0.000	0.000
95	A	666	ALA	0	-0.087	-0.042	36.347	0.195	0.195	0.000	0.000	0.000	0.000
96	A	667	ASP	-1	-0.829	-0.926	38.766	7.323	7.323	0.000	0.000	0.000	0.000
97	A	668	VAL	0	-0.075	-0.030	38.603	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	669	PHE	0	-0.010	0.019	41.677	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	670	TRP	0	-0.010	-0.025	38.739	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	671	ARG	1	0.825	0.921	45.481	-6.254	-6.254	0.000	0.000	0.000	0.000
101	A	672	ALA	0	-0.037	-0.045	47.760	0.103	0.103	0.000	0.000	0.000	0.000
102	A	673	ASP	-1	-0.844	-0.884	49.313	6.236	6.236	0.000	0.000	0.000	0.000
103	A	674	GLY	0	0.020	0.022	44.986	0.044	0.044	0.000	0.000	0.000	0.000
104	A	675	SER	0	-0.048	-0.047	43.737	0.183	0.183	0.000	0.000	0.000	0.000
105	A	676	ALA	0	0.012	-0.015	42.653	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	677	ASP	-1	-0.862	-0.926	44.813	6.249	6.249	0.000	0.000	0.000	0.000
107	A	678	VAL	0	-0.028	-0.022	39.556	0.096	0.096	0.000	0.000	0.000	0.000
108	A	679	ASP	-1	-0.836	-0.904	42.023	6.871	6.871	0.000	0.000	0.000	0.000
109	A	680	VAL	0	-0.007	0.000	39.310	0.232	0.232	0.000	0.000	0.000	0.000
110	A	681	VAL	0	0.011	0.003	37.452	-0.148	-0.148	0.000	0.000	0.000	0.000
111	A	682	TRP	0	-0.071	-0.042	38.175	0.067	0.067	0.000	0.000	0.000	0.000
112	A	683	ASN	0	0.032	-0.003	32.020	-0.175	-0.175	0.000	0.000	0.000	0.000
113	A	684	ASP	-1	-0.904	-0.965	35.195	7.802	7.802	0.000	0.000	0.000	0.000
114	A	685	MET	0	-0.052	-0.012	28.566	0.129	0.129	0.000	0.000	0.000	0.000
115	A	686	PRO	0	-0.020	-0.002	26.965	-0.173	-0.173	0.000	0.000	0.000	0.000
116	A	687	ALA	0	0.011	-0.001	28.405	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	688	VAL	0	0.015	0.017	25.385	0.358	0.358	0.000	0.000	0.000	0.000
118	A	689	ALA	0	0.007	0.018	21.346	0.021	0.021	0.000	0.000	0.000	0.000
119	A	690	GLY	0	0.006	0.007	19.652	0.198	0.198	0.000	0.000	0.000	0.000
120	A	691	GLN	0	0.048	0.007	19.802	-0.438	-0.438	0.000	0.000	0.000	0.000
121	A	692	SER	0	0.024	0.027	20.704	-0.060	-0.060	0.000	0.000	0.000	0.000
122	A	693	SER	0	0.040	0.030	22.054	-0.067	-0.067	0.000	0.000	0.000	0.000
123	A	694	SER	0	-0.044	-0.050	23.086	-0.420	-0.420	0.000	0.000	0.000	0.000
124	A	695	ILE	0	0.072	0.033	24.836	-0.268	-0.268	0.000	0.000	0.000	0.000
125	A	696	ALA	0	0.023	0.028	27.421	-0.298	-0.298	0.000	0.000	0.000	0.000
126	A	697	LEU	0	-0.054	-0.028	27.063	-0.337	-0.337	0.000	0.000	0.000	0.000
127	A	698	ALA	0	0.056	0.020	29.398	-0.284	-0.284	0.000	0.000	0.000	0.000
128	A	699	LEU	0	0.059	0.045	31.214	-0.272	-0.272	0.000	0.000	0.000	0.000
129	A	700	ALA	0	-0.034	0.009	33.323	-0.294	-0.294	0.000	0.000	0.000	0.000
130	A	701	SER	0	-0.073	-0.033	33.863	-0.288	-0.288	0.000	0.000	0.000	0.000
131	A	702	SER	0	-0.094	-0.075	34.929	-0.149	-0.149	0.000	0.000	0.000	0.000
132	A	703	LEU	0	0.018	0.012	36.266	-0.178	-0.178	0.000	0.000	0.000	0.000
133	A	704	PRO	0	-0.057	-0.016	39.170	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	705	PHE	0	0.086	0.039	39.084	-0.183	-0.183	0.000	0.000	0.000	0.000
135	A	706	VAL	0	-0.021	0.006	38.528	0.224	0.224	0.000	0.000	0.000	0.000
136	A	707	PRO	0	0.032	0.015	35.562	-0.090	-0.090	0.000	0.000	0.000	0.000
137	A	708	LYS	1	0.965	0.985	37.581	-7.007	-7.007	0.000	0.000	0.000	0.000
138	A	709	ALA	0	0.001	-0.003	33.212	0.074	0.074	0.000	0.000	0.000	0.000
139	A	710	ALA	0	-0.039	-0.008	30.669	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	711	TYR	0	0.025	-0.039	28.417	0.207	0.207	0.000	0.000	0.000	0.000
141	A	712	THR	0	-0.047	-0.049	23.213	0.305	0.305	0.000	0.000	0.000	0.000
142	A	713	GLY	0	0.055	0.011	21.577	0.176	0.176	0.000	0.000	0.000	0.000
143	A	714	CYS	0	-0.051	-0.015	17.629	-0.467	-0.467	0.000	0.000	0.000	0.000
144	A	715	LEU	0	0.027	0.018	20.782	-0.078	-0.078	0.000	0.000	0.000	0.000
145	A	716	SER	0	-0.029	-0.003	19.368	0.238	0.238	0.000	0.000	0.000	0.000
146	A	717	GLY	0	0.012	-0.007	21.340	-0.097	-0.097	0.000	0.000	0.000	0.000
147	A	718	THR	0	0.026	0.011	24.870	-0.062	-0.062	0.000	0.000	0.000	0.000
148	A	719	ASN	0	-0.012	0.004	21.640	-0.398	-0.398	0.000	0.000	0.000	0.000
149	A	720	VAL	0	0.031	0.007	21.692	0.315	0.315	0.000	0.000	0.000	0.000
150	A	721	GLN	0	-0.064	-0.045	16.183	0.252	0.252	0.000	0.000	0.000	0.000
151	A	722	PRO	0	0.009	0.011	15.682	-0.472	-0.472	0.000	0.000	0.000	0.000
152	A	723	VAL	0	-0.024	-0.015	16.423	0.830	0.830	0.000	0.000	0.000	0.000
153	A	724	GLN	0	0.064	0.023	14.064	-0.287	-0.287	0.000	0.000	0.000	0.000
154	A	725	PHE	0	0.011	-0.012	16.708	-0.696	-0.696	0.000	0.000	0.000	0.000
155	A	726	GLY	0	0.091	0.048	20.315	-0.601	-0.601	0.000	0.000	0.000	0.000
156	A	727	ASN	0	-0.012	0.000	22.325	-0.894	-0.894	0.000	0.000	0.000	0.000
157	A	728	LEU	0	0.027	0.015	23.381	-0.406	-0.406	0.000	0.000	0.000	0.000
158	A	729	LYS	1	0.897	0.987	21.226	-13.062	-13.062	0.000	0.000	0.000	0.000
159	A	730	ALA	0	0.057	0.036	25.966	-0.390	-0.390	0.000	0.000	0.000	0.000
160	A	731	ARG	1	0.854	0.930	28.349	-10.451	-10.451	0.000	0.000	0.000	0.000
161	A	732	ALA	0	0.022	0.031	29.459	-0.305	-0.305	0.000	0.000	0.000	0.000
162	A	733	ALA	0	0.015	0.006	30.760	-0.274	-0.274	0.000	0.000	0.000	0.000
163	A	734	HIS	1	0.826	0.873	30.614	-9.796	-9.796	0.000	0.000	0.000	0.000
164	A	735	LYS	1	0.884	0.958	34.187	-8.427	-8.427	0.000	0.000	0.000	0.000
165	A	736	ILE	0	-0.001	-0.006	36.103	-0.173	-0.173	0.000	0.000	0.000	0.000
166	A	737	GLY	0	-0.001	0.012	37.665	-0.109	-0.109	0.000	0.000	0.000	0.000
167	A	738	LEU	0	-0.011	0.009	34.860	-0.048	-0.048	0.000	0.000	0.000	0.000
168	A	739	PRO	0	0.002	0.007	32.707	0.223	0.223	0.000	0.000	0.000	0.000
169	A	740	LEU	0	-0.027	-0.019	25.279	0.048	0.048	0.000	0.000	0.000	0.000
170	A	741	VAL	0	0.014	0.029	28.898	0.136	0.136	0.000	0.000	0.000	0.000
171	A	742	GLY	0	0.036	0.007	25.538	0.058	0.058	0.000	0.000	0.000	0.000
172	A	743	MET	0	-0.045	-0.002	19.306	0.129	0.129	0.000	0.000	0.000	0.000
173	A	744	THR	0	-0.051	-0.044	19.610	0.280	0.280	0.000	0.000	0.000	0.000
174	A	745	GLN	0	-0.077	-0.057	13.155	0.756	0.756	0.000	0.000	0.000	0.000
175	A	746	ASP	-1	-0.872	-0.935	16.734	14.378	14.378	0.000	0.000	0.000	0.000
176	A	747	GLY	0	0.002	0.014	18.727	-0.383	-0.383	0.000	0.000	0.000	0.000
177	A	748	GLY	0	-0.037	-0.016	21.774	-0.495	-0.495	0.000	0.000	0.000	0.000
178	A	749	GLU	-1	-0.914	-0.945	23.270	12.272	12.272	0.000	0.000	0.000	0.000
179	A	750	ASP	-1	-0.743	-0.849	26.222	9.743	9.743	0.000	0.000	0.000	0.000
180	A	751	THR	0	-0.058	-0.032	29.095	-0.239	-0.239	0.000	0.000	0.000	0.000
181	A	752	ARG	1	0.955	0.979	19.409	-13.563	-13.563	0.000	0.000	0.000	0.000
182	A	753	ILE	0	0.021	0.016	25.838	-0.152	-0.152	0.000	0.000	0.000	0.000
183	A	754	CYS	0	-0.041	-0.039	23.403	0.519	0.519	0.000	0.000	0.000	0.000
184	A	755	THR	0	0.004	0.006	24.392	0.260	0.260	0.000	0.000	0.000	0.000
185	A	756	LEU	0	0.015	-0.025	26.971	-0.117	-0.117	0.000	0.000	0.000	0.000
186	A	757	ASP	-1	-0.897	-0.937	29.174	8.998	8.998	0.000	0.000	0.000	0.000
187	A	758	ASP	-1	-0.851	-0.906	29.675	9.750	9.750	0.000	0.000	0.000	0.000
188	A	759	ALA	0	-0.088	-0.047	29.261	-0.137	-0.137	0.000	0.000	0.000	0.000
189	A	760	ALA	0	0.009	-0.003	31.353	-0.185	-0.185	0.000	0.000	0.000	0.000
190	A	761	ASP	-1	-0.889	-0.955	34.566	8.187	8.187	0.000	0.000	0.000	0.000
191	A	762	HIS	0	0.020	0.030	33.220	-0.137	-0.137	0.000	0.000	0.000	0.000
192	A	763	ALA	0	0.016	-0.006	34.848	-0.179	-0.179	0.000	0.000	0.000	0.000
193	A	764	PHE	0	-0.009	0.018	36.471	-0.269	-0.269	0.000	0.000	0.000	0.000
194	A	765	ASP	-1	-0.867	-0.935	37.941	7.787	7.787	0.000	0.000	0.000	0.000
195	A	766	SER	0	-0.150	-0.089	37.364	-0.186	-0.186	0.000	0.000	0.000	0.000
196	A	767	MET	0	-0.111	-0.047	39.442	-0.067	-0.067	0.000	0.000	0.000	0.000
197	A	768	GLU	-1	-0.951	-0.958	42.841	6.592	6.592	0.000	0.000	0.000	0.000
198	A	769	SER	0	-0.075	-0.032	43.670	-0.053	-0.053	0.000	0.000	0.000	0.000

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