FMO DATABASE

FMODB ID: 1713Z

Calculation Name: 3E20-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E20

Chain ID: A

ChEMBL ID:

UniProt ID: P79063

Base Structure: X-ray

Registration Date: 2023-09-20

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	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2098483.971802
FMO2-HF: Nuclear repulsion	2021175.752437
FMO2-HF: Total energy	-77308.219366
FMO2-MP2: Total energy	-77530.123398

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:467:ALA)

Summations of interaction energy for fragment #1(A:467:ALA)

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.
-0.344	1.942	0.014	-0.976	-1.325	0.005

Interaction energy analysis for fragmet #1(A:467:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.004

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	469	PHE	0	0.015	-0.013	3.811	-0.167	1.456	-0.019	-0.803	-0.801	0.005
4	A	470	ILE	0	0.017	0.014	5.967	0.157	0.157	0.000	0.000	0.000	0.000
5	A	471	MET	0	0.002	0.016	8.456	0.162	0.162	0.000	0.000	0.000	0.000
6	A	472	PRO	0	0.005	-0.002	11.882	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	473	ILE	0	-0.046	-0.013	14.789	0.025	0.025	0.000	0.000	0.000	0.000
8	A	474	ALA	0	0.060	0.029	17.913	0.019	0.019	0.000	0.000	0.000	0.000
9	A	475	SER	0	-0.050	-0.038	20.397	0.022	0.022	0.000	0.000	0.000	0.000
10	A	476	LYS	1	0.797	0.902	22.222	0.158	0.158	0.000	0.000	0.000	0.000
11	A	477	TYR	0	-0.033	-0.004	24.509	0.012	0.012	0.000	0.000	0.000	0.000
12	A	478	LYS	1	0.834	0.894	26.865	0.154	0.154	0.000	0.000	0.000	0.000
13	A	479	ASP	-1	-0.854	-0.943	29.352	-0.097	-0.097	0.000	0.000	0.000	0.000
14	A	480	LEU	0	-0.004	0.014	30.066	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	481	GLY	0	0.009	0.003	27.657	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	482	THR	0	-0.042	-0.045	24.200	0.015	0.015	0.000	0.000	0.000	0.000
17	A	483	ILE	0	0.005	0.005	22.559	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	484	LEU	0	-0.023	-0.005	19.053	0.010	0.010	0.000	0.000	0.000	0.000
19	A	485	GLU	-1	-0.833	-0.903	19.049	-0.139	-0.139	0.000	0.000	0.000	0.000
20	A	486	GLY	0	0.074	0.029	16.673	0.000	0.000	0.000	0.000	0.000	0.000
21	A	487	LYS	1	0.856	0.927	13.732	0.001	0.001	0.000	0.000	0.000	0.000
22	A	488	ILE	0	-0.055	-0.011	8.419	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	489	GLU	-1	-0.819	-0.893	9.534	0.105	0.105	0.000	0.000	0.000	0.000
24	A	490	ALA	0	-0.020	-0.020	4.244	0.215	0.300	-0.001	-0.007	-0.077	0.000
25	A	491	GLY	0	0.006	0.017	3.172	-0.810	-0.651	0.031	-0.071	-0.120	0.000
26	A	492	SER	0	-0.009	-0.014	4.028	0.287	0.410	0.001	-0.017	-0.107	0.000
27	A	493	ILE	0	-0.008	0.005	7.088	-0.266	-0.266	0.000	0.000	0.000	0.000
28	A	494	LYS	1	0.972	0.980	10.302	0.499	0.499	0.000	0.000	0.000	0.000
29	A	495	LYS	1	0.820	0.902	13.106	0.189	0.189	0.000	0.000	0.000	0.000
30	A	496	ASN	0	-0.078	-0.049	16.765	0.009	0.009	0.000	0.000	0.000	0.000
31	A	497	SER	0	-0.009	-0.002	13.184	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	498	ASN	0	-0.019	-0.020	14.601	0.077	0.077	0.000	0.000	0.000	0.000
33	A	499	VAL	0	-0.028	-0.002	12.191	-0.138	-0.138	0.000	0.000	0.000	0.000
34	A	500	LEU	0	-0.042	-0.035	13.237	0.063	0.063	0.000	0.000	0.000	0.000
35	A	501	VAL	0	-0.001	-0.013	14.238	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	502	MET	0	-0.036	0.029	13.379	0.038	0.038	0.000	0.000	0.000	0.000
37	A	503	PRO	0	0.069	-0.017	16.252	0.015	0.015	0.000	0.000	0.000	0.000
38	A	504	ILE	0	-0.048	-0.025	18.163	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	505	ASN	0	-0.008	-0.010	17.234	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	506	GLN	0	0.039	0.047	18.831	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	507	THR	0	-0.044	-0.017	17.416	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	508	LEU	0	-0.033	-0.005	17.962	0.046	0.046	0.000	0.000	0.000	0.000
43	A	509	GLU	-1	-0.772	-0.869	17.898	-0.344	-0.344	0.000	0.000	0.000	0.000
44	A	510	VAL	0	0.002	0.001	14.897	0.035	0.035	0.000	0.000	0.000	0.000
45	A	511	THR	0	-0.061	-0.039	18.030	0.003	0.003	0.000	0.000	0.000	0.000
46	A	512	ALA	0	0.028	0.006	19.410	0.024	0.024	0.000	0.000	0.000	0.000
47	A	513	ILE	0	-0.008	0.005	14.952	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	514	TYR	0	-0.022	-0.014	18.319	0.014	0.014	0.000	0.000	0.000	0.000
49	A	515	ASP	-1	-0.793	-0.901	18.934	-0.089	-0.089	0.000	0.000	0.000	0.000
50	A	516	GLU	-1	-0.899	-0.960	19.851	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	517	ALA	0	-0.064	-0.018	22.130	0.007	0.007	0.000	0.000	0.000	0.000
52	A	518	ASP	-1	-0.900	-0.927	23.697	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	519	GLU	-1	-0.927	-0.951	23.329	-0.079	-0.079	0.000	0.000	0.000	0.000
54	A	520	GLU	-1	-0.861	-0.916	21.137	-0.194	-0.194	0.000	0.000	0.000	0.000
55	A	521	ILE	0	-0.004	0.000	15.944	0.009	0.009	0.000	0.000	0.000	0.000
56	A	522	SER	0	-0.035	-0.023	16.204	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	523	SER	0	-0.066	-0.062	11.992	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	524	SER	0	0.003	0.015	12.154	0.052	0.052	0.000	0.000	0.000	0.000
59	A	525	ILE	0	-0.030	-0.016	8.454	-0.140	-0.140	0.000	0.000	0.000	0.000
60	A	526	CYS	0	-0.008	-0.014	6.937	0.056	0.056	0.000	0.000	0.000	0.000
61	A	527	GLY	0	-0.063	-0.040	8.799	0.081	0.081	0.000	0.000	0.000	0.000
62	A	528	ASP	-1	-0.803	-0.878	11.844	-0.089	-0.089	0.000	0.000	0.000	0.000
63	A	529	GLN	0	-0.014	-0.010	13.851	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	530	VAL	0	-0.025	-0.009	14.390	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	531	ARG	1	0.802	0.866	17.188	0.100	0.100	0.000	0.000	0.000	0.000
66	A	532	LEU	0	-0.029	-0.024	14.257	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	533	ARG	1	0.950	0.992	18.852	0.166	0.166	0.000	0.000	0.000	0.000
68	A	534	VAL	0	-0.043	-0.024	18.707	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	535	ARG	1	0.844	0.904	21.336	0.264	0.264	0.000	0.000	0.000	0.000
70	A	536	GLY	0	0.027	0.002	22.583	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	537	ASP	-1	-0.826	-0.906	24.846	-0.185	-0.185	0.000	0.000	0.000	0.000
72	A	538	ASP	-1	-0.732	-0.858	23.808	-0.211	-0.211	0.000	0.000	0.000	0.000
73	A	539	SER	0	-0.096	-0.053	25.018	0.007	0.007	0.000	0.000	0.000	0.000
74	A	540	ASP	-1	-0.845	-0.933	24.788	-0.170	-0.170	0.000	0.000	0.000	0.000
75	A	541	VAL	0	-0.077	-0.029	20.582	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	542	GLN	0	0.036	0.026	22.398	0.025	0.025	0.000	0.000	0.000	0.000
77	A	543	THR	0	-0.071	-0.048	21.516	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	544	GLY	0	0.030	0.010	19.894	0.015	0.015	0.000	0.000	0.000	0.000
79	A	545	TYR	0	-0.027	-0.017	18.197	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	546	VAL	0	-0.022	-0.021	11.771	0.008	0.008	0.000	0.000	0.000	0.000
81	A	547	LEU	0	0.005	0.024	13.429	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	548	THR	0	-0.006	-0.001	8.419	-0.103	-0.103	0.000	0.000	0.000	0.000
83	A	549	SER	0	0.032	0.024	7.617	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	550	THR	0	0.043	0.012	9.535	0.008	0.008	0.000	0.000	0.000	0.000
85	A	551	LYS	1	0.830	0.910	8.126	1.160	1.160	0.000	0.000	0.000	0.000
86	A	552	ASN	0	-0.002	-0.007	5.355	-0.096	-0.096	0.000	0.000	0.000	0.000
87	A	553	PRO	0	0.012	0.012	7.154	-0.287	-0.287	0.000	0.000	0.000	0.000
88	A	554	VAL	0	0.029	0.001	9.153	0.077	0.077	0.000	0.000	0.000	0.000
89	A	555	HIS	0	-0.052	-0.050	9.058	0.038	0.038	0.000	0.000	0.000	0.000
90	A	556	ALA	0	-0.005	-0.016	12.418	0.029	0.029	0.000	0.000	0.000	0.000
91	A	557	THR	0	0.009	0.012	16.114	0.010	0.010	0.000	0.000	0.000	0.000
92	A	558	THR	0	0.025	0.025	19.201	0.002	0.002	0.000	0.000	0.000	0.000
93	A	559	ARG	1	0.853	0.937	21.892	0.062	0.062	0.000	0.000	0.000	0.000
94	A	560	PHE	0	0.020	0.002	19.616	0.001	0.001	0.000	0.000	0.000	0.000
95	A	561	ILE	0	-0.001	0.013	20.799	0.008	0.008	0.000	0.000	0.000	0.000
96	A	562	ALA	0	0.055	0.021	20.694	0.015	0.015	0.000	0.000	0.000	0.000
97	A	563	GLN	0	-0.067	-0.032	22.191	0.002	0.002	0.000	0.000	0.000	0.000
98	A	564	ILE	0	0.027	0.004	23.739	0.001	0.001	0.000	0.000	0.000	0.000
99	A	565	ALA	0	-0.058	-0.018	26.374	0.000	0.000	0.000	0.000	0.000	0.000
100	A	566	ILE	0	0.015	0.013	28.472	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	567	LEU	0	-0.062	-0.043	29.163	0.004	0.004	0.000	0.000	0.000	0.000
102	A	568	GLU	-1	-0.801	-0.894	32.860	0.031	0.031	0.000	0.000	0.000	0.000
103	A	569	LEU	0	0.039	-0.018	33.651	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	570	PRO	0	-0.009	0.041	36.719	0.001	0.001	0.000	0.000	0.000	0.000
105	A	571	SER	0	-0.026	-0.029	39.859	0.000	0.000	0.000	0.000	0.000	0.000
106	A	572	ILE	0	-0.002	0.018	39.348	0.003	0.003	0.000	0.000	0.000	0.000
107	A	573	LEU	0	-0.004	0.014	32.349	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	574	THR	0	-0.005	-0.033	36.192	0.004	0.004	0.000	0.000	0.000	0.000
109	A	575	THR	0	-0.012	-0.026	33.837	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	576	GLY	0	0.048	0.049	33.941	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	577	TYR	0	-0.106	-0.082	32.215	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	578	SER	0	0.071	0.002	32.021	0.000	0.000	0.000	0.000	0.000	0.000
113	A	579	CYS	0	-0.114	-0.040	30.069	0.007	0.007	0.000	0.000	0.000	0.000
114	A	580	VAL	0	0.081	0.052	27.563	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	581	MET	0	-0.044	-0.010	20.990	0.009	0.009	0.000	0.000	0.000	0.000
116	A	582	HIS	0	-0.004	-0.004	23.021	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	583	ILE	0	-0.024	-0.023	16.863	0.020	0.020	0.000	0.000	0.000	0.000
118	A	584	HIS	0	0.009	-0.024	15.239	0.020	0.020	0.000	0.000	0.000	0.000
119	A	585	THR	0	0.001	0.026	17.304	0.013	0.013	0.000	0.000	0.000	0.000
120	A	586	ALA	0	-0.011	0.009	19.049	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	587	VAL	0	-0.050	-0.044	20.797	0.020	0.020	0.000	0.000	0.000	0.000
122	A	588	GLU	-1	-0.844	-0.912	23.573	-0.102	-0.102	0.000	0.000	0.000	0.000
123	A	589	GLU	-1	-0.882	-0.905	25.457	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	590	VAL	0	-0.047	-0.045	25.083	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	591	SER	0	0.034	0.034	27.799	0.007	0.007	0.000	0.000	0.000	0.000
126	A	592	PHE	0	-0.061	-0.055	28.976	0.003	0.003	0.000	0.000	0.000	0.000
127	A	593	ALA	0	0.057	0.035	28.693	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	594	LYS	1	0.824	0.878	28.880	0.004	0.004	0.000	0.000	0.000	0.000
129	A	595	LEU	0	0.023	0.020	29.891	0.005	0.005	0.000	0.000	0.000	0.000
130	A	596	LEU	0	-0.013	-0.005	26.421	0.000	0.000	0.000	0.000	0.000	0.000
131	A	597	HIS	0	-0.075	-0.058	28.138	0.005	0.005	0.000	0.000	0.000	0.000
132	A	598	LYS	1	0.925	0.954	31.245	-0.064	-0.064	0.000	0.000	0.000	0.000
133	A	599	LEU	0	-0.042	-0.012	27.267	0.008	0.008	0.000	0.000	0.000	0.000
134	A	600	ASP	-1	-0.848	-0.911	31.831	0.067	0.067	0.000	0.000	0.000	0.000
135	A	601	LYS	1	0.993	0.998	32.490	-0.071	-0.071	0.000	0.000	0.000	0.000
136	A	602	THR	0	0.025	0.016	30.792	0.007	0.007	0.000	0.000	0.000	0.000
137	A	603	ASN	0	-0.003	-0.019	25.731	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	604	ARG	1	0.991	1.005	28.650	-0.086	-0.086	0.000	0.000	0.000	0.000
139	A	605	LYS	1	1.013	1.001	25.351	-0.126	-0.126	0.000	0.000	0.000	0.000
140	A	606	SER	0	0.017	0.023	30.825	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	607	LYS	1	0.979	0.976	33.455	-0.058	-0.058	0.000	0.000	0.000	0.000
142	A	608	LYS	1	0.939	0.976	35.077	-0.046	-0.046	0.000	0.000	0.000	0.000
143	A	609	PRO	0	0.054	0.040	33.928	0.004	0.004	0.000	0.000	0.000	0.000
144	A	610	PRO	0	-0.036	-0.020	33.695	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	611	MET	0	-0.011	0.006	36.642	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	612	PHE	0	0.018	0.005	37.715	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	613	ALA	0	0.002	-0.012	34.297	0.005	0.005	0.000	0.000	0.000	0.000
148	A	614	THR	0	0.022	-0.010	36.136	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	615	LYS	1	0.889	0.922	35.647	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	616	GLY	0	0.000	0.010	33.998	0.001	0.001	0.000	0.000	0.000	0.000
151	A	617	MET	0	-0.067	0.003	33.838	0.003	0.003	0.000	0.000	0.000	0.000
152	A	618	LYS	1	0.843	0.917	28.770	-0.108	-0.108	0.000	0.000	0.000	0.000
153	A	619	ILE	0	-0.001	-0.008	29.069	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	620	ILE	0	-0.017	-0.010	23.977	0.008	0.008	0.000	0.000	0.000	0.000
155	A	621	ALA	0	0.019	0.008	26.699	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	622	GLU	-1	-0.836	-0.904	25.215	0.006	0.006	0.000	0.000	0.000	0.000
157	A	623	LEU	0	-0.019	-0.005	24.452	0.000	0.000	0.000	0.000	0.000	0.000
158	A	624	GLU	-1	-0.798	-0.895	24.795	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	625	THR	0	-0.007	-0.018	23.317	0.007	0.007	0.000	0.000	0.000	0.000
160	A	626	GLN	0	0.001	0.005	26.151	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	627	THR	0	0.009	0.000	24.752	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	628	PRO	0	-0.035	-0.019	20.422	0.006	0.006	0.000	0.000	0.000	0.000
163	A	629	VAL	0	0.060	0.034	18.482	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	630	CYS	0	-0.037	-0.017	13.763	0.004	0.004	0.000	0.000	0.000	0.000
165	A	631	MET	0	-0.031	-0.002	14.048	0.054	0.054	0.000	0.000	0.000	0.000
166	A	632	GLU	-1	-0.774	-0.877	8.982	-0.336	-0.336	0.000	0.000	0.000	0.000
167	A	633	ARG	1	0.759	0.839	11.396	-0.398	-0.398	0.000	0.000	0.000	0.000
168	A	634	PHE	0	-0.024	-0.016	12.196	0.077	0.077	0.000	0.000	0.000	0.000
169	A	635	GLU	-1	-0.971	-0.977	13.480	0.460	0.460	0.000	0.000	0.000	0.000
170	A	636	ASP	-1	-0.816	-0.866	8.413	0.682	0.682	0.000	0.000	0.000	0.000
171	A	637	TYR	0	0.053	0.012	3.920	0.181	0.477	0.002	-0.078	-0.220	0.000
172	A	638	GLN	0	0.038	0.006	9.632	-0.198	-0.198	0.000	0.000	0.000	0.000
173	A	639	TYR	0	-0.002	-0.013	12.081	-0.051	-0.051	0.000	0.000	0.000	0.000
174	A	640	MET	0	0.020	0.030	9.910	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	641	GLY	0	0.061	0.033	12.809	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	642	ARG	1	0.844	0.916	15.073	-0.194	-0.194	0.000	0.000	0.000	0.000
177	A	643	PHE	0	0.094	0.056	18.036	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	644	THR	0	-0.097	-0.042	20.882	0.013	0.013	0.000	0.000	0.000	0.000
179	A	645	LEU	0	0.035	-0.001	24.560	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	646	ARG	1	0.909	0.940	27.495	0.005	0.005	0.000	0.000	0.000	0.000
181	A	647	ASP	-1	-0.789	-0.850	30.523	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	648	GLN	0	0.042	-0.011	30.201	0.003	0.003	0.000	0.000	0.000	0.000
183	A	649	GLY	0	-0.017	0.029	33.739	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	650	THR	0	-0.032	-0.035	34.265	0.002	0.002	0.000	0.000	0.000	0.000
185	A	651	THR	0	-0.011	-0.013	28.459	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	652	VAL	0	0.016	0.027	30.950	0.006	0.006	0.000	0.000	0.000	0.000
187	A	653	ALA	0	-0.009	0.000	28.472	0.006	0.006	0.000	0.000	0.000	0.000
188	A	654	VAL	0	0.021	0.028	24.217	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	655	GLY	0	-0.012	-0.016	23.088	0.001	0.001	0.000	0.000	0.000	0.000
190	A	656	LYS	1	0.909	0.965	18.333	-0.184	-0.184	0.000	0.000	0.000	0.000
191	A	657	VAL	0	0.035	0.041	16.030	0.006	0.006	0.000	0.000	0.000	0.000
192	A	658	VAL	0	-0.076	-0.057	17.011	0.039	0.039	0.000	0.000	0.000	0.000
193	A	659	LYS	1	0.918	0.953	16.913	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	660	ILE	0	0.082	0.054	13.794	0.000	0.000	0.000	0.000	0.000	0.000
195	A	661	LEU	0	-0.106	-0.056	17.086	0.010	0.010	0.000	0.000	0.000	0.000
196	A	662	ASP	-1	-0.883	-0.933	17.630	-0.129	-0.129	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:467:ALA)