FMO DATABASE

FMODB ID: R1JY8

Calculation Name: 1D2O-A-Xray309

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	187
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2013794.068636
FMO2-HF: Nuclear repulsion	1939923.266964
FMO2-HF: Total energy	-73870.801672
FMO2-MP2: Total energy	-74090.134537

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.
6.93	12.405	5.441	-4.087	-6.833	-0.012

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 : 0 / q_Mulliken : -0.086 / q_NPA : -0.060

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	0.032	0.007	3.268	11.569	14.908	0.269	-1.562	-2.047	-0.003
4	A	538	SER	0	-0.004	-0.002	5.814	-1.546	-1.546	0.000	0.000	0.000	0.000
5	A	539	SER	0	-0.007	0.005	9.580	0.025	0.025	0.000	0.000	0.000	0.000
6	A	540	ILE	0	0.016	0.005	12.076	-0.193	-0.193	0.000	0.000	0.000	0.000
7	A	541	GLY	0	0.062	0.010	15.426	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	542	GLU	-1	-0.970	-0.980	18.861	0.816	0.816	0.000	0.000	0.000	0.000
9	A	543	LYS	1	0.808	0.924	22.560	-0.288	-0.288	0.000	0.000	0.000	0.000
10	A	544	VAL	0	-0.014	-0.008	25.784	0.029	0.029	0.000	0.000	0.000	0.000
11	A	545	TRP	0	-0.017	-0.020	28.711	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	546	ASP	-1	-0.922	-0.949	32.290	0.207	0.207	0.000	0.000	0.000	0.000
13	A	547	ASP	-1	-0.688	-0.848	34.658	0.168	0.168	0.000	0.000	0.000	0.000
14	A	548	LYS	1	0.884	0.943	37.937	-0.155	-0.155	0.000	0.000	0.000	0.000
15	A	549	ASP	-1	-0.919	-0.961	38.238	0.250	0.250	0.000	0.000	0.000	0.000
16	A	550	ASN	0	0.016	0.008	38.378	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	551	GLN	0	-0.009	0.008	40.071	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	552	ASP	-1	-0.829	-0.898	42.958	0.082	0.082	0.000	0.000	0.000	0.000
19	A	553	GLY	0	-0.079	-0.041	42.196	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	554	LYS	1	0.885	0.943	40.750	-0.069	-0.069	0.000	0.000	0.000	0.000
21	A	555	ARG	1	0.849	0.921	33.898	-0.231	-0.231	0.000	0.000	0.000	0.000
22	A	556	PRO	0	-0.034	0.001	33.666	0.001	0.001	0.000	0.000	0.000	0.000
23	A	557	GLU	-1	-0.919	-0.976	34.490	0.208	0.208	0.000	0.000	0.000	0.000
24	A	558	LYS	1	0.878	0.937	29.915	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	559	VAL	0	0.019	0.033	26.754	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	560	SER	0	-0.003	-0.010	26.070	0.032	0.032	0.000	0.000	0.000	0.000
27	A	561	VAL	0	-0.008	0.008	20.521	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	562	ASN	0	-0.044	-0.046	21.130	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	563	LEU	0	-0.017	0.001	13.160	0.014	0.014	0.000	0.000	0.000	0.000
30	A	564	LEU	0	-0.018	-0.016	16.763	-0.115	-0.115	0.000	0.000	0.000	0.000
31	A	565	ALA	0	0.008	0.000	12.445	-0.059	-0.059	0.000	0.000	0.000	0.000
32	A	566	ASN	0	0.024	0.002	11.857	0.105	0.105	0.000	0.000	0.000	0.000
33	A	567	GLY	0	0.047	0.020	15.310	0.062	0.062	0.000	0.000	0.000	0.000
34	A	568	GLU	-1	-0.934	-0.956	17.235	-1.222	-1.222	0.000	0.000	0.000	0.000
35	A	569	LYS	1	0.954	0.974	17.418	0.343	0.343	0.000	0.000	0.000	0.000
36	A	570	VAL	0	0.010	0.009	14.261	0.002	0.002	0.000	0.000	0.000	0.000
37	A	571	LYS	1	0.877	0.935	13.260	0.692	0.692	0.000	0.000	0.000	0.000
38	A	572	THR	0	0.007	0.001	18.560	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	573	LEU	0	-0.056	-0.019	18.373	0.041	0.041	0.000	0.000	0.000	0.000
40	A	574	ASP	-1	-0.872	-0.911	22.592	0.031	0.031	0.000	0.000	0.000	0.000
41	A	575	VAL	0	-0.042	-0.016	23.208	0.063	0.063	0.000	0.000	0.000	0.000
42	A	576	THR	0	0.085	0.018	25.780	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	577	SER	0	0.051	0.029	27.825	0.053	0.053	0.000	0.000	0.000	0.000
44	A	578	GLU	-1	-0.944	-0.953	29.270	0.344	0.344	0.000	0.000	0.000	0.000
45	A	579	THR	0	-0.061	-0.050	23.849	0.038	0.038	0.000	0.000	0.000	0.000
46	A	580	ASN	0	-0.075	-0.071	24.859	0.054	0.054	0.000	0.000	0.000	0.000
47	A	581	TRP	0	-0.005	-0.009	26.465	0.021	0.021	0.000	0.000	0.000	0.000
48	A	582	LYS	1	0.969	0.999	21.271	-0.920	-0.920	0.000	0.000	0.000	0.000
49	A	583	TYR	0	-0.022	-0.008	17.790	-0.078	-0.078	0.000	0.000	0.000	0.000
50	A	584	GLU	-1	-0.868	-0.964	13.429	2.266	2.266	0.000	0.000	0.000	0.000
51	A	585	PHE	0	-0.052	-0.001	13.780	-0.139	-0.139	0.000	0.000	0.000	0.000
52	A	586	LYS	1	0.937	0.946	11.797	-1.179	-1.179	0.000	0.000	0.000	0.000
53	A	587	ASP	-1	-0.926	-0.950	7.732	2.045	2.045	0.000	0.000	0.000	0.000
54	A	588	LEU	0	-0.023	-0.004	7.843	-1.168	-1.168	0.000	0.000	0.000	0.000
55	A	589	PRO	0	0.048	0.037	4.442	-0.619	-0.533	0.000	-0.082	-0.005	0.000
56	A	590	LYS	1	0.933	0.967	1.996	-0.371	1.324	2.570	-1.389	-2.877	0.000
57	A	591	TYR	0	-0.059	-0.062	2.069	0.420	0.735	2.602	-1.052	-1.866	-0.009
58	A	592	ASP	-1	-0.881	-0.935	5.297	-4.615	-4.575	0.000	-0.002	-0.038	0.000
59	A	593	GLU	-1	-0.911	-0.946	8.322	-2.529	-2.529	0.000	0.000	0.000	0.000
60	A	594	GLY	0	-0.022	-0.003	8.043	0.710	0.710	0.000	0.000	0.000	0.000
61	A	595	LYS	1	0.922	0.957	7.989	1.917	1.917	0.000	0.000	0.000	0.000
62	A	596	LYS	1	0.848	0.937	5.775	2.068	2.068	0.000	0.000	0.000	0.000
63	A	597	ILE	0	-0.045	-0.017	7.394	0.906	0.906	0.000	0.000	0.000	0.000
64	A	598	GLU	-1	-0.900	-0.954	9.367	-0.972	-0.972	0.000	0.000	0.000	0.000
65	A	599	TYR	0	-0.078	-0.053	7.895	0.286	0.286	0.000	0.000	0.000	0.000
66	A	600	THR	0	0.017	0.017	13.074	0.246	0.246	0.000	0.000	0.000	0.000
67	A	601	VAL	0	-0.008	-0.013	16.780	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	602	THR	0	0.005	-0.010	19.391	0.027	0.027	0.000	0.000	0.000	0.000
69	A	603	GLU	-1	-0.816	-0.914	23.011	0.123	0.123	0.000	0.000	0.000	0.000
70	A	604	ASP	-1	-0.896	-0.918	25.888	-0.204	-0.204	0.000	0.000	0.000	0.000
71	A	605	HIS	0	-0.037	-0.048	28.600	0.033	0.033	0.000	0.000	0.000	0.000
72	A	606	VAL	0	-0.019	0.009	31.106	0.014	0.014	0.000	0.000	0.000	0.000
73	A	607	LYS	1	0.909	0.936	33.774	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	608	ASP	-1	-0.872	-0.939	37.544	0.040	0.040	0.000	0.000	0.000	0.000
75	A	609	TYR	0	-0.053	-0.043	33.912	0.021	0.021	0.000	0.000	0.000	0.000
76	A	610	THR	0	-0.003	-0.016	33.353	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	611	THR	0	-0.036	-0.040	27.692	0.034	0.034	0.000	0.000	0.000	0.000
78	A	612	ASP	-1	-0.988	-0.987	27.675	0.071	0.071	0.000	0.000	0.000	0.000
79	A	613	ILE	0	-0.016	0.007	22.086	0.047	0.047	0.000	0.000	0.000	0.000
80	A	614	ASN	0	-0.011	-0.011	23.193	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	615	GLY	0	0.044	0.013	18.903	0.072	0.072	0.000	0.000	0.000	0.000
82	A	616	THR	0	-0.003	0.018	16.320	0.064	0.064	0.000	0.000	0.000	0.000
83	A	617	THR	0	-0.018	0.016	18.889	0.036	0.036	0.000	0.000	0.000	0.000
84	A	618	ILE	0	-0.030	-0.006	21.996	-0.078	-0.078	0.000	0.000	0.000	0.000
85	A	619	THR	0	0.003	-0.003	24.941	0.045	0.045	0.000	0.000	0.000	0.000
86	A	620	ASN	0	-0.045	-0.034	28.560	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	621	LYS	1	0.957	0.976	31.480	-0.119	-0.119	0.000	0.000	0.000	0.000
88	A	622	TYR	0	-0.074	-0.054	34.874	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	623	THR	0	-0.037	-0.008	37.600	0.003	0.003	0.000	0.000	0.000	0.000
90	A	624	PRO	0	-0.006	0.013	39.943	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	625	GLY	0	-0.051	-0.019	42.437	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	626	GLU	-1	-0.934	-0.971	39.812	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	627	THR	0	-0.019	-0.013	35.419	0.001	0.001	0.000	0.000	0.000	0.000
94	A	628	SER	0	0.002	0.001	31.635	0.006	0.006	0.000	0.000	0.000	0.000
95	A	629	ALA	0	-0.038	-0.016	31.661	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	630	THR	0	-0.026	-0.013	25.129	0.018	0.018	0.000	0.000	0.000	0.000
97	A	631	VAL	0	-0.028	-0.008	27.061	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	632	THR	0	0.025	0.015	20.427	0.004	0.004	0.000	0.000	0.000	0.000
99	A	633	LYS	1	0.745	0.905	22.747	0.741	0.741	0.000	0.000	0.000	0.000
100	A	634	ASN	0	-0.008	-0.013	20.060	-0.161	-0.161	0.000	0.000	0.000	0.000
101	A	635	TRP	0	-0.004	-0.016	19.666	0.117	0.117	0.000	0.000	0.000	0.000
102	A	636	ASP	-1	-0.838	-0.920	19.691	-1.275	-1.275	0.000	0.000	0.000	0.000
103	A	637	ASP	-1	-0.758	-0.875	20.206	-1.163	-1.163	0.000	0.000	0.000	0.000
104	A	638	ASN	0	0.035	0.037	18.136	-0.088	-0.088	0.000	0.000	0.000	0.000
105	A	639	ASN	0	0.000	-0.011	13.533	-0.237	-0.237	0.000	0.000	0.000	0.000
106	A	640	ASN	0	0.068	0.017	17.167	0.160	0.160	0.000	0.000	0.000	0.000
107	A	641	GLN	0	-0.036	0.008	19.556	0.114	0.114	0.000	0.000	0.000	0.000
108	A	642	ASP	-1	-0.873	-0.935	20.910	-0.951	-0.951	0.000	0.000	0.000	0.000
109	A	643	GLY	0	0.019	-0.013	23.030	0.040	0.040	0.000	0.000	0.000	0.000
110	A	644	LYS	1	0.865	0.933	23.861	0.813	0.813	0.000	0.000	0.000	0.000
111	A	645	ARG	1	0.883	0.961	17.256	1.383	1.383	0.000	0.000	0.000	0.000
112	A	646	PRO	0	-0.038	-0.008	24.640	0.015	0.015	0.000	0.000	0.000	0.000
113	A	647	THR	0	0.016	-0.013	24.414	-0.047	-0.047	0.000	0.000	0.000	0.000
114	A	648	GLU	-1	-0.972	-0.989	24.737	-0.428	-0.428	0.000	0.000	0.000	0.000
115	A	649	ILE	0	-0.041	-0.003	26.319	0.006	0.006	0.000	0.000	0.000	0.000
116	A	650	LYS	1	0.925	0.964	28.940	0.298	0.298	0.000	0.000	0.000	0.000
117	A	651	VAL	0	0.045	0.036	29.332	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	652	GLU	-1	-0.865	-0.959	32.240	-0.200	-0.200	0.000	0.000	0.000	0.000
119	A	653	LEU	0	-0.004	0.011	33.877	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	654	TYR	0	0.022	0.014	35.946	0.024	0.024	0.000	0.000	0.000	0.000
121	A	655	GLN	0	0.030	0.009	38.515	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	656	ASP	-1	-0.884	-0.963	41.158	-0.125	-0.125	0.000	0.000	0.000	0.000
123	A	657	GLY	0	0.005	-0.005	41.678	0.005	0.005	0.000	0.000	0.000	0.000
124	A	658	LYS	1	0.846	0.931	42.986	0.126	0.126	0.000	0.000	0.000	0.000
125	A	659	ALA	0	0.092	0.060	41.009	0.000	0.000	0.000	0.000	0.000	0.000
126	A	660	THR	0	-0.059	-0.044	38.791	0.017	0.017	0.000	0.000	0.000	0.000
127	A	661	GLY	0	-0.012	0.008	40.509	0.015	0.015	0.000	0.000	0.000	0.000
128	A	662	LYS	1	0.903	0.957	36.353	0.112	0.112	0.000	0.000	0.000	0.000
129	A	663	THR	0	-0.009	-0.010	34.193	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	664	ALA	0	0.001	0.007	29.790	0.019	0.019	0.000	0.000	0.000	0.000
131	A	665	ILE	0	-0.009	-0.010	28.603	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	666	LEU	0	-0.030	0.003	24.773	0.009	0.009	0.000	0.000	0.000	0.000
133	A	667	ASN	0	0.086	0.040	23.536	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	668	GLU	-1	-0.870	-0.947	17.407	-1.159	-1.159	0.000	0.000	0.000	0.000
135	A	669	SER	0	-0.118	-0.059	19.851	0.044	0.044	0.000	0.000	0.000	0.000
136	A	670	ASN	0	0.027	0.000	22.115	0.014	0.014	0.000	0.000	0.000	0.000
137	A	671	ASN	0	0.050	0.029	17.495	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	672	TRP	0	-0.066	-0.019	18.790	0.001	0.001	0.000	0.000	0.000	0.000
139	A	673	THR	0	-0.009	-0.021	21.068	0.003	0.003	0.000	0.000	0.000	0.000
140	A	674	HIS	0	-0.037	-0.025	23.496	0.053	0.053	0.000	0.000	0.000	0.000
141	A	675	THR	0	0.034	0.027	26.863	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	676	TRP	0	-0.045	-0.012	29.104	0.019	0.019	0.000	0.000	0.000	0.000
143	A	677	THR	0	0.036	-0.008	32.908	0.005	0.005	0.000	0.000	0.000	0.000
144	A	678	GLY	0	0.022	0.015	35.242	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	679	LEU	0	-0.070	-0.026	35.262	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	680	ASP	-1	-0.842	-0.903	39.297	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	681	GLU	-1	-0.788	-0.896	39.065	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	682	LYS	1	0.871	0.918	41.746	0.031	0.031	0.000	0.000	0.000	0.000
149	A	683	ALA	0	0.079	0.048	45.334	0.002	0.002	0.000	0.000	0.000	0.000
150	A	684	LYS	1	0.902	0.932	47.968	0.059	0.059	0.000	0.000	0.000	0.000
151	A	685	GLY	0	0.021	0.011	50.198	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	686	GLN	0	-0.035	-0.012	47.649	0.007	0.007	0.000	0.000	0.000	0.000
153	A	687	GLN	0	0.009	0.009	39.426	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	688	VAL	0	-0.039	0.002	40.901	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	689	LYS	1	0.859	0.936	39.335	0.132	0.132	0.000	0.000	0.000	0.000
156	A	690	TYR	0	-0.003	-0.037	36.011	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	691	THR	0	-0.035	-0.007	34.523	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	692	VAL	0	0.012	0.008	30.312	0.018	0.018	0.000	0.000	0.000	0.000
159	A	693	GLU	-1	-0.919	-0.949	33.676	-0.299	-0.299	0.000	0.000	0.000	0.000
160	A	694	GLU	-1	-0.821	-0.907	29.089	-0.558	-0.558	0.000	0.000	0.000	0.000
161	A	695	LEU	0	-0.028	-0.020	32.828	0.011	0.011	0.000	0.000	0.000	0.000
162	A	696	THR	0	-0.041	-0.010	31.098	0.011	0.011	0.000	0.000	0.000	0.000
163	A	697	LYN	0	0.050	0.054	32.960	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	698	VAL	0	0.020	0.006	28.252	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	699	LYS	1	0.892	0.917	31.680	0.441	0.441	0.000	0.000	0.000	0.000
166	A	700	GLY	0	0.043	0.023	30.719	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	701	TYR	0	-0.055	-0.086	23.369	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	702	THR	0	-0.084	-0.020	29.456	0.056	0.056	0.000	0.000	0.000	0.000
169	A	703	THR	0	0.027	-0.011	29.244	-0.052	-0.052	0.000	0.000	0.000	0.000
170	A	704	HIS	0	-0.020	-0.006	29.257	0.038	0.038	0.000	0.000	0.000	0.000
171	A	705	VAL	0	-0.021	-0.014	28.825	-0.039	-0.039	0.000	0.000	0.000	0.000
172	A	706	ASP	-1	-0.914	-0.929	27.814	-0.395	-0.395	0.000	0.000	0.000	0.000
173	A	707	ASN	0	0.018	-0.037	29.685	0.008	0.008	0.000	0.000	0.000	0.000
174	A	708	ASN	0	-0.018	-0.019	30.745	0.057	0.057	0.000	0.000	0.000	0.000
175	A	709	ASP	-1	-0.759	-0.863	29.352	-0.130	-0.130	0.000	0.000	0.000	0.000
176	A	710	MET	0	-0.049	-0.023	30.136	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	711	GLY	0	0.037	0.018	29.289	0.002	0.002	0.000	0.000	0.000	0.000
178	A	712	ASN	0	-0.009	-0.011	23.476	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	713	LEU	0	-0.011	0.035	26.715	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	714	ILE	0	0.022	0.012	22.365	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	715	THR	0	-0.008	0.005	25.657	0.027	0.027	0.000	0.000	0.000	0.000
182	A	716	THR	0	-0.025	-0.014	23.964	-0.067	-0.067	0.000	0.000	0.000	0.000
183	A	717	ASN	0	-0.041	-0.035	24.598	0.064	0.064	0.000	0.000	0.000	0.000
184	A	718	LYS	1	0.952	0.981	24.549	0.689	0.689	0.000	0.000	0.000	0.000
185	A	719	TYR	0	-0.046	-0.010	24.823	0.107	0.107	0.000	0.000	0.000	0.000
186	A	720	THR	0	-0.094	-0.058	26.648	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	721	PRO	-1	-0.949	-0.953	28.390	-0.552	-0.552	0.000	0.000	0.000	0.000

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