FMO DATABASE

FMODB ID: N1ZKQ

Calculation Name: 1D2O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1D2O

Chain ID: A

ChEMBL ID:

UniProt ID: Q53654

Base Structure: X-ray

Registration Date: 2023-03-13

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	187
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2013751.712172
FMO2-HF: Nuclear repulsion	1939880.696542
FMO2-HF: Total energy	-73871.015631
FMO2-MP2: Total energy	-74090.358755

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:535:GLU)

Summations of interaction energy for fragment #1(A:535:GLU)

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.
41.719	51.093	3.305	-5.181	-7.497	0.044

Interaction energy analysis for fragmet #1(A:535:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.886 / q_NPA : -0.962

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	537	THR	0	0.018	0.000	3.268	11.430	14.662	0.269	-1.558	-1.942	0.001
4	A	538	SER	0	-0.017	-0.011	5.814	-4.517	-4.517	0.000	0.000	0.000	0.000
5	A	539	SER	0	-0.010	0.003	9.580	0.069	0.069	0.000	0.000	0.000	0.000
6	A	540	ILE	0	0.012	0.003	12.077	-1.334	-1.334	0.000	0.000	0.000	0.000
7	A	541	GLY	0	0.059	0.009	15.426	0.189	0.189	0.000	0.000	0.000	0.000
8	A	542	GLU	-1	-0.972	-0.982	18.861	14.652	14.652	0.000	0.000	0.000	0.000
9	A	543	LYS	1	0.809	0.924	22.560	-11.584	-11.584	0.000	0.000	0.000	0.000
10	A	544	VAL	0	-0.011	-0.007	25.784	-0.210	-0.210	0.000	0.000	0.000	0.000
11	A	545	TRP	0	-0.017	-0.021	28.711	-0.080	-0.080	0.000	0.000	0.000	0.000
12	A	546	ASP	-1	-0.923	-0.949	32.290	9.134	9.134	0.000	0.000	0.000	0.000
13	A	547	ASP	-1	-0.689	-0.848	34.658	8.816	8.816	0.000	0.000	0.000	0.000
14	A	548	LYS	1	0.883	0.943	37.937	-7.515	-7.515	0.000	0.000	0.000	0.000
15	A	549	ASP	-1	-0.920	-0.962	38.238	8.265	8.265	0.000	0.000	0.000	0.000
16	A	550	ASN	0	0.016	0.008	38.378	-0.156	-0.156	0.000	0.000	0.000	0.000
17	A	551	GLN	0	-0.010	0.006	40.071	-0.213	-0.213	0.000	0.000	0.000	0.000
18	A	552	ASP	-1	-0.827	-0.897	42.958	7.027	7.027	0.000	0.000	0.000	0.000
19	A	553	GLY	0	-0.082	-0.042	42.196	-0.102	-0.102	0.000	0.000	0.000	0.000
20	A	554	LYS	1	0.885	0.943	40.750	-7.320	-7.320	0.000	0.000	0.000	0.000
21	A	555	ARG	1	0.849	0.921	33.898	-9.067	-9.067	0.000	0.000	0.000	0.000
22	A	556	PRO	0	-0.036	0.001	33.666	-0.137	-0.137	0.000	0.000	0.000	0.000
23	A	557	GLU	-1	-0.917	-0.977	34.490	9.130	9.130	0.000	0.000	0.000	0.000
24	A	558	LYS	1	0.878	0.936	29.915	-10.077	-10.077	0.000	0.000	0.000	0.000
25	A	559	VAL	0	0.018	0.033	26.754	-0.307	-0.307	0.000	0.000	0.000	0.000
26	A	560	SER	0	-0.005	-0.011	26.069	0.165	0.165	0.000	0.000	0.000	0.000
27	A	561	VAL	0	-0.005	0.009	20.528	-0.095	-0.095	0.000	0.000	0.000	0.000
28	A	562	ASN	0	-0.048	-0.049	21.199	0.357	0.357	0.000	0.000	0.000	0.000
29	A	563	LEU	0	-0.010	0.004	13.223	0.301	0.301	0.000	0.000	0.000	0.000
30	A	564	LEU	0	-0.025	-0.020	17.052	-0.454	-0.454	0.000	0.000	0.000	0.000
31	A	565	ALA	0	0.019	0.006	12.819	1.297	1.297	0.000	0.000	0.000	0.000
32	A	566	ASN	0	0.023	0.002	12.687	-0.510	-0.510	0.000	0.000	0.000	0.000
33	A	567	GLY	0	0.037	0.015	16.164	-0.810	-0.810	0.000	0.000	0.000	0.000
34	A	568	GLU	-1	-0.937	-0.958	17.406	14.861	14.861	0.000	0.000	0.000	0.000
35	A	569	LYS	1	0.950	0.974	17.684	-12.006	-12.006	0.000	0.000	0.000	0.000
36	A	570	VAL	0	0.015	0.010	14.257	-0.284	-0.284	0.000	0.000	0.000	0.000
37	A	571	LYS	1	0.881	0.937	13.260	-21.165	-21.165	0.000	0.000	0.000	0.000
38	A	572	THR	0	0.002	-0.001	18.560	-0.088	-0.088	0.000	0.000	0.000	0.000
39	A	573	LEU	0	-0.052	-0.017	18.373	0.222	0.222	0.000	0.000	0.000	0.000
40	A	574	ASP	-1	-0.873	-0.912	22.592	11.511	11.511	0.000	0.000	0.000	0.000
41	A	575	VAL	0	-0.039	-0.015	23.208	0.265	0.265	0.000	0.000	0.000	0.000
42	A	576	THR	0	0.082	0.017	25.780	-0.368	-0.368	0.000	0.000	0.000	0.000
43	A	577	SER	0	0.050	0.029	27.825	0.391	0.391	0.000	0.000	0.000	0.000
44	A	578	GLU	-1	-0.944	-0.955	29.270	10.553	10.553	0.000	0.000	0.000	0.000
45	A	579	THR	0	-0.058	-0.048	23.849	0.051	0.051	0.000	0.000	0.000	0.000
46	A	580	ASN	0	-0.078	-0.071	24.859	0.265	0.265	0.000	0.000	0.000	0.000
47	A	581	TRP	0	-0.008	-0.011	26.465	0.129	0.129	0.000	0.000	0.000	0.000
48	A	582	LYS	1	0.971	0.999	21.271	-14.281	-14.281	0.000	0.000	0.000	0.000
49	A	583	TYR	0	-0.024	-0.010	17.790	-0.185	-0.185	0.000	0.000	0.000	0.000
50	A	584	GLU	-1	-0.868	-0.963	13.429	23.213	23.213	0.000	0.000	0.000	0.000
51	A	585	PHE	0	-0.060	-0.004	13.780	-0.460	-0.460	0.000	0.000	0.000	0.000
52	A	586	LYS	1	0.939	0.946	11.797	-18.694	-18.694	0.000	0.000	0.000	0.000
53	A	587	ASP	-1	-0.923	-0.949	7.729	30.920	30.920	0.000	0.000	0.000	0.000
54	A	588	LEU	0	-0.039	-0.012	7.822	-3.017	-3.017	0.000	0.000	0.000	0.000
55	A	589	PRO	0	0.046	0.040	4.434	7.248	7.337	-0.001	-0.089	0.000	0.000
56	A	590	LYS	1	0.946	0.976	2.511	-68.233	-64.460	1.469	-2.010	-3.231	0.025
57	A	591	TYR	0	-0.060	-0.058	2.654	-8.243	-5.963	1.568	-1.524	-2.324	0.018
58	A	592	ASP	-1	-0.897	-0.945	6.054	23.536	23.536	0.000	0.000	0.000	0.000
59	A	593	GLU	-1	-0.926	-0.955	8.317	18.232	18.232	0.000	0.000	0.000	0.000
60	A	594	GLY	0	-0.024	-0.004	8.129	-1.729	-1.729	0.000	0.000	0.000	0.000
61	A	595	LYS	1	0.914	0.953	8.899	-17.616	-17.616	0.000	0.000	0.000	0.000
62	A	596	LYS	1	0.862	0.947	6.445	-32.856	-32.856	0.000	0.000	0.000	0.000
63	A	597	ILE	0	-0.052	-0.021	8.081	-2.846	-2.846	0.000	0.000	0.000	0.000
64	A	598	GLU	-1	-0.907	-0.957	10.178	23.510	23.510	0.000	0.000	0.000	0.000
65	A	599	TYR	0	-0.071	-0.051	8.241	-1.734	-1.734	0.000	0.000	0.000	0.000
66	A	600	THR	0	0.009	0.013	13.431	-0.679	-0.679	0.000	0.000	0.000	0.000
67	A	601	VAL	0	-0.005	-0.012	17.014	0.393	0.393	0.000	0.000	0.000	0.000
68	A	602	THR	0	0.003	-0.011	19.451	-0.396	-0.396	0.000	0.000	0.000	0.000
69	A	603	GLU	-1	-0.814	-0.913	23.132	11.828	11.828	0.000	0.000	0.000	0.000
70	A	604	ASP	-1	-0.898	-0.918	25.900	11.403	11.403	0.000	0.000	0.000	0.000
71	A	605	HIS	0	-0.037	-0.049	28.678	-0.103	-0.103	0.000	0.000	0.000	0.000
72	A	606	VAL	0	-0.020	0.010	31.116	-0.136	-0.136	0.000	0.000	0.000	0.000
73	A	607	LYS	1	0.909	0.936	33.784	-7.903	-7.903	0.000	0.000	0.000	0.000
74	A	608	ASP	-1	-0.872	-0.939	37.554	7.796	7.796	0.000	0.000	0.000	0.000
75	A	609	TYR	0	-0.053	-0.043	33.925	-0.074	-0.074	0.000	0.000	0.000	0.000
76	A	610	THR	0	-0.006	-0.017	33.375	0.075	0.075	0.000	0.000	0.000	0.000
77	A	611	THR	0	-0.035	-0.040	27.709	-0.073	-0.073	0.000	0.000	0.000	0.000
78	A	612	ASP	-1	-0.989	-0.987	27.698	11.355	11.355	0.000	0.000	0.000	0.000
79	A	613	ILE	0	-0.016	0.006	22.107	0.189	0.189	0.000	0.000	0.000	0.000
80	A	614	ASN	0	-0.013	-0.012	23.217	0.425	0.425	0.000	0.000	0.000	0.000
81	A	615	GLY	0	0.044	0.013	18.928	0.339	0.339	0.000	0.000	0.000	0.000
82	A	616	THR	0	0.002	0.020	16.320	0.572	0.572	0.000	0.000	0.000	0.000
83	A	617	THR	0	-0.017	0.017	18.889	-0.152	-0.152	0.000	0.000	0.000	0.000
84	A	618	ILE	0	-0.032	-0.007	22.007	-0.387	-0.387	0.000	0.000	0.000	0.000
85	A	619	THR	0	-0.001	-0.005	24.941	-0.329	-0.329	0.000	0.000	0.000	0.000
86	A	620	ASN	0	-0.040	-0.033	28.560	0.151	0.151	0.000	0.000	0.000	0.000
87	A	621	LYS	1	0.955	0.976	31.480	-10.257	-10.257	0.000	0.000	0.000	0.000
88	A	622	TYR	0	-0.074	-0.055	34.874	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	623	THR	0	-0.040	-0.009	37.618	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	624	PRO	0	-0.002	0.014	39.959	0.014	0.014	0.000	0.000	0.000	0.000
91	A	625	GLY	0	-0.052	-0.019	42.452	-0.153	-0.153	0.000	0.000	0.000	0.000
92	A	626	GLU	-1	-0.935	-0.972	39.862	7.726	7.726	0.000	0.000	0.000	0.000
93	A	627	THR	0	-0.014	-0.012	35.445	0.210	0.210	0.000	0.000	0.000	0.000
94	A	628	SER	0	0.000	0.000	31.746	-0.063	-0.063	0.000	0.000	0.000	0.000
95	A	629	ALA	0	-0.041	-0.016	31.967	-0.065	-0.065	0.000	0.000	0.000	0.000
96	A	630	THR	0	-0.021	-0.011	25.419	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	631	VAL	0	-0.030	-0.009	27.653	-0.102	-0.102	0.000	0.000	0.000	0.000
98	A	632	THR	0	0.029	0.018	21.082	0.396	0.396	0.000	0.000	0.000	0.000
99	A	633	LYS	1	0.745	0.903	23.574	-12.274	-12.274	0.000	0.000	0.000	0.000
100	A	634	ASN	0	-0.003	-0.009	20.512	0.966	0.966	0.000	0.000	0.000	0.000
101	A	635	TRP	0	-0.003	-0.016	20.456	-1.094	-1.094	0.000	0.000	0.000	0.000
102	A	636	ASP	-1	-0.829	-0.916	20.169	13.677	13.677	0.000	0.000	0.000	0.000
103	A	637	ASP	-1	-0.771	-0.884	20.752	13.105	13.105	0.000	0.000	0.000	0.000
104	A	638	ASN	0	0.033	0.038	18.158	0.276	0.276	0.000	0.000	0.000	0.000
105	A	639	ASN	0	0.015	-0.002	13.920	0.869	0.869	0.000	0.000	0.000	0.000
106	A	640	ASN	0	0.069	0.017	17.692	-0.808	-0.808	0.000	0.000	0.000	0.000
107	A	641	GLN	0	-0.027	0.011	19.803	-0.566	-0.566	0.000	0.000	0.000	0.000
108	A	642	ASP	-1	-0.886	-0.943	21.336	11.221	11.221	0.000	0.000	0.000	0.000
109	A	643	GLY	0	0.022	-0.010	23.897	-0.147	-0.147	0.000	0.000	0.000	0.000
110	A	644	LYS	1	0.855	0.928	24.716	-10.589	-10.589	0.000	0.000	0.000	0.000
111	A	645	ARG	1	0.893	0.964	18.253	-15.155	-15.155	0.000	0.000	0.000	0.000
112	A	646	PRO	0	-0.044	-0.011	25.642	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	647	THR	0	0.023	-0.011	25.393	0.326	0.326	0.000	0.000	0.000	0.000
114	A	648	GLU	-1	-0.967	-0.986	25.698	10.758	10.758	0.000	0.000	0.000	0.000
115	A	649	ILE	0	-0.049	-0.006	27.269	-0.333	-0.333	0.000	0.000	0.000	0.000
116	A	650	LYS	1	0.928	0.965	29.895	-8.725	-8.725	0.000	0.000	0.000	0.000
117	A	651	VAL	0	0.046	0.036	30.217	-0.152	-0.152	0.000	0.000	0.000	0.000
118	A	652	GLU	-1	-0.868	-0.960	33.120	7.913	7.913	0.000	0.000	0.000	0.000
119	A	653	LEU	0	0.001	0.013	34.430	0.058	0.058	0.000	0.000	0.000	0.000
120	A	654	TYR	0	0.018	0.012	36.608	-0.372	-0.372	0.000	0.000	0.000	0.000
121	A	655	GLN	0	0.031	0.011	39.126	0.204	0.204	0.000	0.000	0.000	0.000
122	A	656	ASP	-1	-0.884	-0.963	41.734	7.057	7.057	0.000	0.000	0.000	0.000
123	A	657	GLY	0	0.004	-0.007	42.358	-0.192	-0.192	0.000	0.000	0.000	0.000
124	A	658	LYS	1	0.846	0.932	43.722	-6.969	-6.969	0.000	0.000	0.000	0.000
125	A	659	ALA	0	0.091	0.060	41.755	0.143	0.143	0.000	0.000	0.000	0.000
126	A	660	THR	0	-0.055	-0.043	39.419	-0.123	-0.123	0.000	0.000	0.000	0.000
127	A	661	GLY	0	-0.013	0.008	41.201	-0.127	-0.127	0.000	0.000	0.000	0.000
128	A	662	LYS	1	0.903	0.957	36.879	-8.028	-8.028	0.000	0.000	0.000	0.000
129	A	663	THR	0	-0.008	-0.011	34.975	0.081	0.081	0.000	0.000	0.000	0.000
130	A	664	ALA	0	0.002	0.008	30.440	0.055	0.055	0.000	0.000	0.000	0.000
131	A	665	ILE	0	-0.010	-0.011	29.458	-0.181	-0.181	0.000	0.000	0.000	0.000
132	A	666	LEU	0	-0.027	0.004	25.623	0.219	0.219	0.000	0.000	0.000	0.000
133	A	667	ASN	0	0.083	0.039	24.468	0.187	0.187	0.000	0.000	0.000	0.000
134	A	668	GLU	-1	-0.870	-0.947	18.313	16.872	16.872	0.000	0.000	0.000	0.000
135	A	669	SER	0	-0.115	-0.057	20.534	0.382	0.382	0.000	0.000	0.000	0.000
136	A	670	ASN	0	0.027	0.000	22.589	0.368	0.368	0.000	0.000	0.000	0.000
137	A	671	ASN	0	0.055	0.033	17.817	-0.136	-0.136	0.000	0.000	0.000	0.000
138	A	672	TRP	0	-0.070	-0.022	19.695	-0.458	-0.458	0.000	0.000	0.000	0.000
139	A	673	THR	0	-0.005	-0.019	21.645	-0.131	-0.131	0.000	0.000	0.000	0.000
140	A	674	HIS	0	-0.039	-0.025	24.072	-0.219	-0.219	0.000	0.000	0.000	0.000
141	A	675	THR	0	0.035	0.028	27.178	0.040	0.040	0.000	0.000	0.000	0.000
142	A	676	TRP	0	-0.048	-0.014	29.418	-0.182	-0.182	0.000	0.000	0.000	0.000
143	A	677	THR	0	0.038	-0.007	33.056	0.023	0.023	0.000	0.000	0.000	0.000
144	A	678	GLY	0	0.024	0.015	35.415	-0.126	-0.126	0.000	0.000	0.000	0.000
145	A	679	LEU	0	-0.067	-0.025	35.622	-0.208	-0.208	0.000	0.000	0.000	0.000
146	A	680	ASP	-1	-0.845	-0.904	39.543	7.310	7.310	0.000	0.000	0.000	0.000
147	A	681	GLU	-1	-0.792	-0.897	39.101	8.240	8.240	0.000	0.000	0.000	0.000
148	A	682	LYS	1	0.874	0.918	41.934	-7.056	-7.056	0.000	0.000	0.000	0.000
149	A	683	ALA	0	0.079	0.048	45.557	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	684	LYS	1	0.902	0.932	48.277	-5.946	-5.946	0.000	0.000	0.000	0.000
151	A	685	GLY	0	0.021	0.011	50.376	-0.071	-0.071	0.000	0.000	0.000	0.000
152	A	686	GLN	0	-0.036	-0.012	48.018	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	687	GLN	0	0.009	0.010	39.642	-0.115	-0.115	0.000	0.000	0.000	0.000
154	A	688	VAL	0	-0.040	0.001	41.323	-0.078	-0.078	0.000	0.000	0.000	0.000
155	A	689	LYS	1	0.862	0.937	39.787	-7.147	-7.147	0.000	0.000	0.000	0.000
156	A	690	TYR	0	-0.002	-0.037	36.506	-0.146	-0.146	0.000	0.000	0.000	0.000
157	A	691	THR	0	-0.032	-0.006	35.179	0.092	0.092	0.000	0.000	0.000	0.000
158	A	692	VAL	0	0.005	0.006	31.059	-0.103	-0.103	0.000	0.000	0.000	0.000
159	A	693	GLU	-1	-0.917	-0.948	34.449	8.127	8.127	0.000	0.000	0.000	0.000
160	A	694	GLU	-1	-0.821	-0.907	30.039	10.518	10.518	0.000	0.000	0.000	0.000
161	A	695	LEU	0	-0.027	-0.019	33.746	-0.222	-0.222	0.000	0.000	0.000	0.000
162	A	696	THR	0	-0.039	-0.008	32.079	-0.165	-0.165	0.000	0.000	0.000	0.000
163	A	697	LYN	0	0.052	0.055	33.930	0.077	0.077	0.000	0.000	0.000	0.000
164	A	698	VAL	0	0.028	0.011	29.106	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	699	LYS	1	0.892	0.917	32.457	-8.347	-8.347	0.000	0.000	0.000	0.000
166	A	700	GLY	0	0.018	0.009	31.258	0.186	0.186	0.000	0.000	0.000	0.000
167	A	701	TYR	0	-0.051	-0.088	24.053	0.004	0.004	0.000	0.000	0.000	0.000
168	A	702	THR	0	-0.095	-0.024	29.729	-0.340	-0.340	0.000	0.000	0.000	0.000
169	A	703	THR	0	0.033	-0.008	29.653	0.356	0.356	0.000	0.000	0.000	0.000
170	A	704	HIS	0	-0.016	-0.004	29.489	-0.410	-0.410	0.000	0.000	0.000	0.000
171	A	705	VAL	0	-0.023	-0.014	29.249	0.394	0.394	0.000	0.000	0.000	0.000
172	A	706	ASP	-1	-0.908	-0.927	28.056	10.472	10.472	0.000	0.000	0.000	0.000
173	A	707	ASN	0	0.017	-0.037	30.154	0.260	0.260	0.000	0.000	0.000	0.000
174	A	708	ASN	0	-0.016	-0.018	30.921	-0.574	-0.574	0.000	0.000	0.000	0.000
175	A	709	ASP	-1	-0.756	-0.860	29.712	10.236	10.236	0.000	0.000	0.000	0.000
176	A	710	MET	0	-0.052	-0.025	30.563	0.145	0.145	0.000	0.000	0.000	0.000
177	A	711	GLY	0	0.035	0.017	29.491	0.035	0.035	0.000	0.000	0.000	0.000
178	A	712	ASN	0	-0.009	-0.010	23.874	0.801	0.801	0.000	0.000	0.000	0.000
179	A	713	LEU	0	-0.009	0.035	27.118	-0.044	-0.044	0.000	0.000	0.000	0.000
180	A	714	ILE	0	0.022	0.013	22.822	0.381	0.381	0.000	0.000	0.000	0.000
181	A	715	THR	0	-0.012	0.004	26.401	-0.550	-0.550	0.000	0.000	0.000	0.000
182	A	716	THR	0	-0.019	-0.010	24.244	0.501	0.501	0.000	0.000	0.000	0.000
183	A	717	ASN	0	-0.043	-0.036	25.164	-0.481	-0.481	0.000	0.000	0.000	0.000
184	A	718	LYS	1	0.959	0.987	25.005	-10.377	-10.377	0.000	0.000	0.000	0.000
185	A	719	TYR	0	-0.041	-0.006	25.077	-0.724	-0.724	0.000	0.000	0.000	0.000
186	A	720	THR	0	-0.058	-0.038	26.938	0.090	0.090	0.000	0.000	0.000	0.000
187	A	721	PRO	0	-0.027	0.005	28.515	-0.418	-0.418	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:535:GLU)