FMO DATABASE

FMODB ID: 5387Z

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	OptHSide
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	-2127715.205036
FMO2-HF: Nuclear repulsion	2052732.735748
FMO2-HF: Total energy	-74982.469287
FMO2-MP2: Total energy	-75201.185058

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.
28.449	30.611	0.018	-1.111	-1.069	0.004

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 : -0.962 / 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	-0.029	-0.026	3.508	0.359	2.521	0.018	-1.111	-1.069	0.004
4	A	562	ILE	0	0.050	0.040	5.908	0.330	0.330	0.000	0.000	0.000	0.000
5	A	563	SER	0	-0.019	-0.016	7.916	-1.904	-1.904	0.000	0.000	0.000	0.000
6	A	564	LEU	0	-0.024	-0.019	11.401	-0.319	-0.319	0.000	0.000	0.000	0.000
7	A	565	LEU	0	0.011	0.010	13.876	-0.591	-0.591	0.000	0.000	0.000	0.000
8	A	566	GLN	0	-0.023	-0.026	17.605	0.629	0.629	0.000	0.000	0.000	0.000
9	A	567	THR	0	-0.001	-0.002	19.508	-0.204	-0.204	0.000	0.000	0.000	0.000
10	A	568	LEU	0	0.018	0.027	20.833	0.166	0.166	0.000	0.000	0.000	0.000
11	A	569	ALA	0	-0.009	0.000	24.502	-0.341	-0.341	0.000	0.000	0.000	0.000
12	A	570	TYR	0	-0.049	-0.026	27.993	0.065	0.065	0.000	0.000	0.000	0.000
13	A	571	LYS	1	0.862	0.931	29.375	-9.515	-9.515	0.000	0.000	0.000	0.000
14	A	572	GLN	0	0.052	0.030	31.505	0.143	0.143	0.000	0.000	0.000	0.000
15	A	573	PRO	0	0.022	0.003	32.000	-0.120	-0.120	0.000	0.000	0.000	0.000
16	A	574	LEU	0	-0.040	0.003	34.573	-0.162	-0.162	0.000	0.000	0.000	0.000
17	A	575	GLY	0	0.020	0.014	37.428	0.149	0.149	0.000	0.000	0.000	0.000
18	A	576	ARG	1	0.821	0.864	39.117	-7.660	-7.660	0.000	0.000	0.000	0.000
19	A	577	ASN	0	-0.073	-0.046	41.848	-0.054	-0.054	0.000	0.000	0.000	0.000
20	A	578	SER	0	-0.052	-0.038	43.829	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	579	ARG	1	0.962	0.991	44.303	-6.765	-6.765	0.000	0.000	0.000	0.000
22	A	580	ILE	0	0.033	0.018	44.807	0.122	0.122	0.000	0.000	0.000	0.000
23	A	581	VAL	0	-0.050	-0.017	43.421	-0.136	-0.136	0.000	0.000	0.000	0.000
24	A	582	HIS	0	-0.012	0.000	45.173	0.036	0.036	0.000	0.000	0.000	0.000
25	A	583	PHE	0	-0.008	-0.012	40.994	0.012	0.012	0.000	0.000	0.000	0.000
26	A	584	THR	0	0.023	-0.023	44.310	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	585	ASP	-1	-0.929	-0.963	40.581	7.193	7.193	0.000	0.000	0.000	0.000
28	A	586	GLY	0	0.037	0.018	37.441	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	587	ALA	0	-0.018	0.000	33.327	0.011	0.011	0.000	0.000	0.000	0.000
30	A	588	LEU	0	0.029	0.024	33.207	0.126	0.126	0.000	0.000	0.000	0.000
31	A	589	PHE	0	0.005	0.006	27.240	0.271	0.271	0.000	0.000	0.000	0.000
32	A	590	PRO	0	-0.023	0.004	25.642	-0.107	-0.107	0.000	0.000	0.000	0.000
33	A	591	VAL	0	-0.007	-0.004	25.924	0.415	0.415	0.000	0.000	0.000	0.000
34	A	592	VAL	0	-0.024	-0.015	21.861	-0.205	-0.205	0.000	0.000	0.000	0.000
35	A	593	ALA	0	-0.005	-0.003	23.759	0.231	0.231	0.000	0.000	0.000	0.000
36	A	594	PHE	0	-0.027	-0.024	20.154	-0.172	-0.172	0.000	0.000	0.000	0.000
37	A	595	GLY	0	0.036	0.028	23.818	0.035	0.035	0.000	0.000	0.000	0.000
38	A	596	ASP	-1	-0.880	-0.931	25.197	11.649	11.649	0.000	0.000	0.000	0.000
39	A	597	ASN	0	-0.091	-0.054	26.550	-0.394	-0.394	0.000	0.000	0.000	0.000
40	A	598	HIS	0	0.037	0.008	28.218	-0.227	-0.227	0.000	0.000	0.000	0.000
41	A	599	SER	0	0.041	0.027	24.764	0.448	0.448	0.000	0.000	0.000	0.000
42	A	600	THR	0	0.013	0.000	26.583	-0.327	-0.327	0.000	0.000	0.000	0.000
43	A	601	SER	0	-0.040	-0.051	26.733	0.402	0.402	0.000	0.000	0.000	0.000
44	A	602	GLU	-1	-0.846	-0.911	28.518	8.716	8.716	0.000	0.000	0.000	0.000
45	A	603	LEU	0	0.000	0.005	30.063	0.356	0.356	0.000	0.000	0.000	0.000
46	A	604	TYR	0	0.077	0.032	30.852	-0.103	-0.103	0.000	0.000	0.000	0.000
47	A	605	ILE	0	-0.014	0.003	32.766	0.154	0.154	0.000	0.000	0.000	0.000
48	A	606	ALA	0	-0.007	-0.004	31.828	0.027	0.027	0.000	0.000	0.000	0.000
49	A	607	VAL	0	0.039	0.017	33.952	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	608	ARG	1	0.838	0.901	36.991	-7.383	-7.383	0.000	0.000	0.000	0.000
51	A	609	GLY	0	0.035	0.021	38.209	-0.216	-0.216	0.000	0.000	0.000	0.000
52	A	610	ASP	-1	-0.963	-1.006	38.718	7.421	7.421	0.000	0.000	0.000	0.000
53	A	611	HIS	0	0.066	0.033	39.548	-0.229	-0.229	0.000	0.000	0.000	0.000
54	A	612	ARG	1	0.946	0.934	37.988	-7.633	-7.633	0.000	0.000	0.000	0.000
55	A	613	ASP	-1	-0.967	-0.972	40.480	6.825	6.825	0.000	0.000	0.000	0.000
56	A	614	LEU	0	0.002	0.010	41.062	-0.114	-0.114	0.000	0.000	0.000	0.000
57	A	615	MET	0	-0.070	-0.005	34.868	0.066	0.066	0.000	0.000	0.000	0.000
58	A	616	SER	0	0.011	-0.013	37.591	-0.256	-0.256	0.000	0.000	0.000	0.000
59	A	617	PRO	0	-0.044	-0.047	38.563	0.092	0.092	0.000	0.000	0.000	0.000
60	A	618	ASP	-1	-0.874	-0.909	36.259	7.848	7.848	0.000	0.000	0.000	0.000
61	A	619	VAL	0	-0.008	-0.012	32.327	0.238	0.238	0.000	0.000	0.000	0.000
62	A	620	ARG	1	0.910	0.946	34.299	-7.047	-7.047	0.000	0.000	0.000	0.000
63	A	621	ASP	-1	-0.912	-0.930	35.873	7.751	7.751	0.000	0.000	0.000	0.000
64	A	622	SER	0	-0.024	0.004	29.680	0.220	0.220	0.000	0.000	0.000	0.000
65	A	623	TYR	0	-0.018	-0.026	30.662	-0.213	-0.213	0.000	0.000	0.000	0.000
66	A	624	ALA	0	-0.032	0.004	26.115	0.251	0.251	0.000	0.000	0.000	0.000
67	A	625	LEU	0	-0.002	-0.019	27.387	-0.356	-0.356	0.000	0.000	0.000	0.000
68	A	626	THR	0	0.006	-0.002	26.857	0.433	0.433	0.000	0.000	0.000	0.000
69	A	627	GLY	0	0.024	-0.002	26.974	0.055	0.055	0.000	0.000	0.000	0.000
70	A	628	ASP	-1	-0.872	-0.934	27.670	9.187	9.187	0.000	0.000	0.000	0.000
71	A	629	ASP	-1	-0.842	-0.894	30.272	9.514	9.514	0.000	0.000	0.000	0.000
72	A	630	HIS	1	0.855	0.934	31.876	-8.663	-8.663	0.000	0.000	0.000	0.000
73	A	631	LYS	1	0.923	0.963	31.685	-8.217	-8.217	0.000	0.000	0.000	0.000
74	A	632	VAL	0	0.034	0.038	29.524	-0.183	-0.183	0.000	0.000	0.000	0.000
75	A	633	TRP	0	0.016	-0.021	31.150	0.264	0.264	0.000	0.000	0.000	0.000
76	A	634	GLY	0	0.071	0.022	32.082	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	635	ALA	0	-0.045	-0.001	27.158	0.199	0.199	0.000	0.000	0.000	0.000
78	A	636	THR	0	0.022	-0.017	24.499	-0.266	-0.266	0.000	0.000	0.000	0.000
79	A	637	HIS	0	0.003	0.021	21.573	0.598	0.598	0.000	0.000	0.000	0.000
80	A	651	LYS	1	0.812	0.883	22.890	-10.524	-10.524	0.000	0.000	0.000	0.000
81	A	652	PHE	0	-0.053	-0.043	22.503	0.636	0.636	0.000	0.000	0.000	0.000
82	A	653	ASN	0	-0.004	0.005	20.681	-0.662	-0.662	0.000	0.000	0.000	0.000
83	A	654	VAL	0	0.026	0.002	23.623	-0.306	-0.306	0.000	0.000	0.000	0.000
84	A	655	LYS	1	0.876	0.966	26.431	-10.975	-10.975	0.000	0.000	0.000	0.000
85	A	656	THR	0	0.055	0.004	30.213	0.005	0.005	0.000	0.000	0.000	0.000
86	A	657	ARG	1	0.900	0.948	32.992	-8.269	-8.269	0.000	0.000	0.000	0.000
87	A	658	THR	0	-0.047	-0.029	35.319	-0.361	-0.361	0.000	0.000	0.000	0.000
88	A	659	ASP	-1	-0.821	-0.889	34.939	8.482	8.482	0.000	0.000	0.000	0.000
89	A	660	LEU	0	-0.011	0.002	32.377	-0.087	-0.087	0.000	0.000	0.000	0.000
90	A	661	THR	0	0.004	0.007	34.770	0.061	0.061	0.000	0.000	0.000	0.000
91	A	662	ILE	0	-0.068	-0.021	29.432	0.001	0.001	0.000	0.000	0.000	0.000
92	A	663	LEU	0	-0.010	-0.006	33.691	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	664	PRO	0	0.000	0.020	34.015	0.108	0.108	0.000	0.000	0.000	0.000
94	A	665	VAL	0	0.021	-0.008	35.006	-0.226	-0.226	0.000	0.000	0.000	0.000
95	A	666	ALA	0	-0.092	-0.041	36.448	0.199	0.199	0.000	0.000	0.000	0.000
96	A	667	ASP	-1	-0.844	-0.932	38.861	7.348	7.348	0.000	0.000	0.000	0.000
97	A	668	VAL	0	-0.071	-0.036	38.702	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	669	PHE	0	-0.017	0.013	41.795	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	670	TRP	0	0.001	-0.013	38.716	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	671	ARG	1	0.786	0.875	45.613	-6.321	-6.321	0.000	0.000	0.000	0.000
101	A	672	ALA	0	-0.034	-0.047	47.902	0.101	0.101	0.000	0.000	0.000	0.000
102	A	673	ASP	-1	-0.835	-0.870	49.237	6.282	6.282	0.000	0.000	0.000	0.000
103	A	674	GLY	0	0.016	0.017	45.135	0.046	0.046	0.000	0.000	0.000	0.000
104	A	675	SER	0	-0.059	-0.055	43.888	0.180	0.180	0.000	0.000	0.000	0.000
105	A	676	ALA	0	0.027	-0.007	42.796	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	677	ASP	-1	-0.838	-0.881	44.950	6.279	6.279	0.000	0.000	0.000	0.000
107	A	678	VAL	0	-0.030	-0.020	39.804	0.102	0.102	0.000	0.000	0.000	0.000
108	A	679	ASP	-1	-0.816	-0.890	42.170	6.916	6.916	0.000	0.000	0.000	0.000
109	A	680	VAL	0	-0.008	-0.001	39.453	0.233	0.233	0.000	0.000	0.000	0.000
110	A	681	VAL	0	0.005	-0.001	37.687	-0.147	-0.147	0.000	0.000	0.000	0.000
111	A	682	TRP	0	-0.077	-0.047	38.234	0.046	0.046	0.000	0.000	0.000	0.000
112	A	683	ASN	0	0.052	-0.003	32.179	-0.200	-0.200	0.000	0.000	0.000	0.000
113	A	684	ASP	-1	-0.864	-0.912	35.261	7.824	7.824	0.000	0.000	0.000	0.000
114	A	685	MET	0	-0.036	-0.006	28.669	0.127	0.127	0.000	0.000	0.000	0.000
115	A	686	PRO	0	-0.011	-0.007	27.275	-0.171	-0.171	0.000	0.000	0.000	0.000
116	A	687	ALA	0	0.027	0.013	28.515	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	688	VAL	0	0.003	0.012	25.367	0.364	0.364	0.000	0.000	0.000	0.000
118	A	689	ALA	0	0.003	0.014	21.513	0.031	0.031	0.000	0.000	0.000	0.000
119	A	690	GLY	0	0.013	0.010	19.785	0.203	0.203	0.000	0.000	0.000	0.000
120	A	691	GLN	0	0.040	-0.004	19.949	-0.533	-0.533	0.000	0.000	0.000	0.000
121	A	692	SER	0	0.000	0.013	20.677	-0.216	-0.216	0.000	0.000	0.000	0.000
122	A	693	SER	0	0.099	0.055	22.201	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	694	SER	0	-0.057	-0.045	23.285	-0.432	-0.432	0.000	0.000	0.000	0.000
124	A	695	ILE	0	0.052	0.034	24.885	-0.266	-0.266	0.000	0.000	0.000	0.000
125	A	696	ALA	0	0.041	0.027	27.588	-0.304	-0.304	0.000	0.000	0.000	0.000
126	A	697	LEU	0	-0.051	-0.025	27.242	-0.333	-0.333	0.000	0.000	0.000	0.000
127	A	698	ALA	0	0.070	0.022	29.672	-0.291	-0.291	0.000	0.000	0.000	0.000
128	A	699	LEU	0	0.051	0.053	31.388	-0.277	-0.277	0.000	0.000	0.000	0.000
129	A	700	ALA	0	-0.039	0.013	33.485	-0.304	-0.304	0.000	0.000	0.000	0.000
130	A	701	SER	0	-0.047	-0.026	33.788	-0.251	-0.251	0.000	0.000	0.000	0.000
131	A	702	SER	0	-0.111	-0.079	35.104	-0.199	-0.199	0.000	0.000	0.000	0.000
132	A	703	LEU	0	0.050	0.027	36.307	-0.183	-0.183	0.000	0.000	0.000	0.000
133	A	704	PRO	0	-0.060	-0.011	39.341	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	705	PHE	0	0.095	0.044	39.184	-0.186	-0.186	0.000	0.000	0.000	0.000
135	A	706	VAL	0	-0.025	0.002	38.795	0.229	0.229	0.000	0.000	0.000	0.000
136	A	707	PRO	0	0.017	0.002	35.723	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	708	LYS	1	0.859	0.949	37.723	-7.113	-7.113	0.000	0.000	0.000	0.000
138	A	709	ALA	0	0.009	-0.015	33.313	0.077	0.077	0.000	0.000	0.000	0.000
139	A	710	ALA	0	-0.046	-0.004	30.784	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	711	TYR	0	0.034	-0.028	28.595	0.241	0.241	0.000	0.000	0.000	0.000
141	A	712	THR	0	-0.044	-0.038	23.104	0.305	0.305	0.000	0.000	0.000	0.000
142	A	713	GLY	0	0.055	0.012	21.731	0.167	0.167	0.000	0.000	0.000	0.000
143	A	714	CYS	0	-0.052	-0.015	17.783	-0.488	-0.488	0.000	0.000	0.000	0.000
144	A	715	LEU	0	0.023	0.015	20.950	-0.070	-0.070	0.000	0.000	0.000	0.000
145	A	716	SER	0	0.001	-0.002	19.400	0.524	0.524	0.000	0.000	0.000	0.000
146	A	717	GLY	0	-0.019	-0.010	21.532	-0.092	-0.092	0.000	0.000	0.000	0.000
147	A	718	THR	0	0.021	0.011	25.064	-0.042	-0.042	0.000	0.000	0.000	0.000
148	A	719	ASN	0	-0.027	0.002	21.784	-0.436	-0.436	0.000	0.000	0.000	0.000
149	A	720	VAL	0	0.043	0.012	21.740	0.326	0.326	0.000	0.000	0.000	0.000
150	A	721	GLN	0	-0.063	-0.040	16.508	0.364	0.364	0.000	0.000	0.000	0.000
151	A	722	PRO	0	0.012	0.004	15.645	-0.441	-0.441	0.000	0.000	0.000	0.000
152	A	723	VAL	0	-0.028	-0.011	16.572	0.879	0.879	0.000	0.000	0.000	0.000
153	A	724	GLN	0	0.038	0.016	13.435	-0.293	-0.293	0.000	0.000	0.000	0.000
154	A	725	PHE	0	0.023	-0.007	16.942	-0.688	-0.688	0.000	0.000	0.000	0.000
155	A	726	GLY	0	0.080	0.030	20.394	-0.646	-0.646	0.000	0.000	0.000	0.000
156	A	727	ASN	0	0.028	0.003	22.405	-0.899	-0.899	0.000	0.000	0.000	0.000
157	A	728	LEU	0	-0.005	0.000	23.469	-0.417	-0.417	0.000	0.000	0.000	0.000
158	A	729	LYS	1	0.850	0.947	21.289	-13.041	-13.041	0.000	0.000	0.000	0.000
159	A	730	ALA	0	0.061	0.035	26.057	-0.391	-0.391	0.000	0.000	0.000	0.000
160	A	731	ARG	1	0.820	0.919	27.264	-10.861	-10.861	0.000	0.000	0.000	0.000
161	A	732	ALA	0	0.010	0.023	29.713	-0.304	-0.304	0.000	0.000	0.000	0.000
162	A	733	ALA	0	0.021	0.008	30.861	-0.275	-0.275	0.000	0.000	0.000	0.000
163	A	734	HIS	1	0.828	0.876	31.363	-9.720	-9.720	0.000	0.000	0.000	0.000
164	A	735	LYS	1	0.849	0.935	34.270	-8.490	-8.490	0.000	0.000	0.000	0.000
165	A	736	ILE	0	0.000	-0.011	36.195	-0.177	-0.177	0.000	0.000	0.000	0.000
166	A	737	GLY	0	0.000	0.012	37.726	-0.113	-0.113	0.000	0.000	0.000	0.000
167	A	738	LEU	0	-0.007	0.010	35.104	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	739	PRO	0	-0.007	0.003	32.696	0.221	0.221	0.000	0.000	0.000	0.000
169	A	740	LEU	0	-0.028	-0.016	25.334	0.053	0.053	0.000	0.000	0.000	0.000
170	A	741	VAL	0	-0.003	0.014	28.906	0.131	0.131	0.000	0.000	0.000	0.000
171	A	742	GLY	0	0.042	0.011	25.656	0.067	0.067	0.000	0.000	0.000	0.000
172	A	743	MET	0	-0.018	0.040	19.453	0.148	0.148	0.000	0.000	0.000	0.000
173	A	744	THR	0	-0.063	-0.044	19.717	0.309	0.309	0.000	0.000	0.000	0.000
174	A	745	GLN	0	-0.056	-0.061	13.488	0.682	0.682	0.000	0.000	0.000	0.000
175	A	746	ASP	-1	-0.819	-0.894	16.819	14.612	14.612	0.000	0.000	0.000	0.000
176	A	747	GLY	0	0.002	0.012	18.811	-0.424	-0.424	0.000	0.000	0.000	0.000
177	A	748	GLY	0	-0.037	-0.020	21.865	-0.487	-0.487	0.000	0.000	0.000	0.000
178	A	749	GLU	-1	-0.827	-0.886	23.156	12.549	12.549	0.000	0.000	0.000	0.000
179	A	750	ASP	-1	-0.739	-0.840	26.306	9.744	9.744	0.000	0.000	0.000	0.000
180	A	751	THR	0	-0.062	-0.033	29.195	-0.246	-0.246	0.000	0.000	0.000	0.000
181	A	752	ARG	1	0.865	0.919	18.944	-13.821	-13.821	0.000	0.000	0.000	0.000
182	A	753	ILE	0	0.019	0.018	25.820	-0.185	-0.185	0.000	0.000	0.000	0.000
183	A	754	CYS	0	-0.069	-0.081	22.761	0.411	0.411	0.000	0.000	0.000	0.000
184	A	755	THR	0	-0.020	-0.030	24.424	0.285	0.285	0.000	0.000	0.000	0.000
185	A	756	LEU	0	0.011	-0.021	27.003	-0.127	-0.127	0.000	0.000	0.000	0.000
186	A	757	ASP	-1	-0.879	-0.935	29.283	9.280	9.280	0.000	0.000	0.000	0.000
187	A	758	ASP	-1	-0.836	-0.873	29.248	9.911	9.911	0.000	0.000	0.000	0.000
188	A	759	ALA	0	-0.051	-0.034	29.335	-0.146	-0.146	0.000	0.000	0.000	0.000
189	A	760	ALA	0	0.002	-0.012	31.391	-0.193	-0.193	0.000	0.000	0.000	0.000
190	A	761	ASP	-1	-0.891	-0.948	34.624	8.126	8.126	0.000	0.000	0.000	0.000
191	A	762	HIS	0	0.024	0.019	33.210	-0.113	-0.113	0.000	0.000	0.000	0.000
192	A	763	ALA	0	0.004	-0.005	35.087	-0.178	-0.178	0.000	0.000	0.000	0.000
193	A	764	PHE	0	0.003	0.023	36.605	-0.268	-0.268	0.000	0.000	0.000	0.000
194	A	765	ASP	-1	-0.867	-0.936	37.947	7.729	7.729	0.000	0.000	0.000	0.000
195	A	766	SER	0	-0.138	-0.075	37.411	-0.182	-0.182	0.000	0.000	0.000	0.000
196	A	767	MET	0	-0.060	-0.030	39.470	-0.076	-0.076	0.000	0.000	0.000	0.000
197	A	768	GLU	-1	-0.896	-0.922	42.915	6.650	6.650	0.000	0.000	0.000	0.000
198	A	769	SER	0	-0.087	-0.054	43.639	-0.051	-0.051	0.000	0.000	0.000	0.000

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