FMO DATABASE

FMODB ID: 1N1VZ

Calculation Name: 1F00-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F00

Chain ID: I

ChEMBL ID:

UniProt ID: P19809

Base Structure: X-ray

Registration Date: 2023-09-24

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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3078673.951805
FMO2-HF: Nuclear repulsion	2973872.293559
FMO2-HF: Total energy	-104801.658246
FMO2-MP2: Total energy	-105110.906625

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(I:658:ALA)

Summations of interaction energy for fragment #1(I:658: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.
-7.5	-2.48	8.06	-5.664	-7.418	-0.01

Interaction energy analysis for fragmet #1(I:658:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.019

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	I	660	ILE	0	0.030	0.032	3.806	-0.171	2.659	-0.044	-1.665	-1.121	-0.002
4	I	661	THR	0	-0.046	-0.027	6.271	-0.187	-0.187	0.000	0.000	0.000	0.000
5	I	662	GLU	-1	-0.904	-0.956	8.912	0.286	0.286	0.000	0.000	0.000	0.000
6	I	663	ILE	0	0.004	0.004	10.997	0.001	0.001	0.000	0.000	0.000	0.000
7	I	664	LYS	1	0.905	0.959	13.459	-0.260	-0.260	0.000	0.000	0.000	0.000
8	I	665	ALA	0	0.046	0.023	16.902	-0.011	-0.011	0.000	0.000	0.000	0.000
9	I	666	ASP	-1	-0.867	-0.939	19.881	0.046	0.046	0.000	0.000	0.000	0.000
10	I	667	LYS	1	0.878	0.956	22.448	-0.010	-0.010	0.000	0.000	0.000	0.000
11	I	668	THR	0	0.058	0.012	24.149	-0.004	-0.004	0.000	0.000	0.000	0.000
12	I	669	THR	0	-0.025	-0.005	26.056	-0.007	-0.007	0.000	0.000	0.000	0.000
13	I	670	ALA	0	-0.004	0.001	28.081	0.006	0.006	0.000	0.000	0.000	0.000
14	I	671	VAL	0	0.005	-0.009	30.065	-0.005	-0.005	0.000	0.000	0.000	0.000
15	I	672	ALA	0	-0.031	-0.009	31.679	-0.002	-0.002	0.000	0.000	0.000	0.000
16	I	673	ASN	0	0.035	0.023	32.778	-0.003	-0.003	0.000	0.000	0.000	0.000
17	I	674	GLY	0	-0.041	-0.027	30.609	0.000	0.000	0.000	0.000	0.000	0.000
18	I	675	GLN	0	-0.066	-0.045	30.425	0.002	0.002	0.000	0.000	0.000	0.000
19	I	676	ASP	-1	-0.844	-0.903	29.459	0.004	0.004	0.000	0.000	0.000	0.000
20	I	677	ALA	0	-0.013	-0.017	24.767	-0.007	-0.007	0.000	0.000	0.000	0.000
21	I	678	ILE	0	-0.030	0.009	21.689	0.009	0.009	0.000	0.000	0.000	0.000
22	I	679	THR	0	-0.045	-0.024	18.928	-0.005	-0.005	0.000	0.000	0.000	0.000
23	I	680	TYR	0	0.051	0.005	15.932	0.011	0.011	0.000	0.000	0.000	0.000
24	I	681	THR	0	-0.058	-0.037	13.824	0.006	0.006	0.000	0.000	0.000	0.000
25	I	682	VAL	0	0.012	0.005	9.356	0.000	0.000	0.000	0.000	0.000	0.000
26	I	683	LYS	1	0.928	0.940	8.805	-0.869	-0.869	0.000	0.000	0.000	0.000
27	I	684	VAL	0	-0.014	-0.002	2.634	-0.799	-0.458	1.471	-0.680	-1.133	0.004
28	I	685	MET	0	-0.036	0.025	4.663	-0.190	0.093	-0.001	-0.072	-0.210	0.000
29	I	686	LYS	1	1.002	0.992	2.439	-2.684	-0.711	2.373	-1.912	-2.435	-0.018
30	I	687	GLY	0	-0.018	-0.002	3.307	-0.664	-0.798	0.052	0.232	-0.151	0.000
31	I	688	ASP	-1	-0.901	-0.955	6.564	0.871	0.871	0.000	0.000	0.000	0.000
32	I	689	LYS	1	0.900	0.943	7.228	-1.083	-1.083	0.000	0.000	0.000	0.000
33	I	690	PRO	0	0.065	0.019	6.130	0.829	0.829	0.000	0.000	0.000	0.000
34	I	691	VAL	0	-0.009	-0.007	2.059	-0.248	-1.063	4.201	-1.461	-1.924	0.006
35	I	692	SER	0	0.021	0.045	5.286	-0.446	-0.436	-0.001	0.000	-0.009	0.000
36	I	693	ASN	0	-0.051	-0.022	7.508	-0.154	-0.154	0.000	0.000	0.000	0.000
37	I	694	GLN	0	-0.016	-0.006	3.359	-0.827	-0.512	0.006	-0.056	-0.265	0.000
38	I	695	GLU	-1	-0.889	-0.959	6.536	-0.311	-0.311	0.000	0.000	0.000	0.000
39	I	696	VAL	0	-0.035	-0.010	6.643	-0.355	-0.355	0.000	0.000	0.000	0.000
40	I	697	THR	0	-0.004	0.006	8.930	0.142	0.142	0.000	0.000	0.000	0.000
41	I	698	PHE	0	0.004	-0.027	12.035	-0.038	-0.038	0.000	0.000	0.000	0.000
42	I	699	THR	0	0.001	-0.004	14.646	0.021	0.021	0.000	0.000	0.000	0.000
43	I	700	THR	0	0.036	-0.001	17.793	0.012	0.012	0.000	0.000	0.000	0.000
44	I	701	THR	0	0.002	0.015	20.813	-0.003	-0.003	0.000	0.000	0.000	0.000
45	I	702	LEU	0	-0.009	-0.008	23.797	0.007	0.007	0.000	0.000	0.000	0.000
46	I	703	GLY	0	0.037	0.033	24.911	0.003	0.003	0.000	0.000	0.000	0.000
47	I	704	LYS	1	0.888	0.932	24.670	0.062	0.062	0.000	0.000	0.000	0.000
48	I	705	LEU	0	0.008	0.014	18.170	0.009	0.009	0.000	0.000	0.000	0.000
49	I	706	SER	0	-0.016	0.002	19.387	-0.002	-0.002	0.000	0.000	0.000	0.000
50	I	707	ASN	0	0.015	0.000	17.747	-0.003	-0.003	0.000	0.000	0.000	0.000
51	I	708	SER	0	0.003	0.008	17.132	-0.002	-0.002	0.000	0.000	0.000	0.000
52	I	709	THR	0	-0.025	-0.007	13.308	-0.039	-0.039	0.000	0.000	0.000	0.000
53	I	710	GLU	-1	-0.879	-0.933	12.093	-0.004	-0.004	0.000	0.000	0.000	0.000
54	I	711	LYS	1	0.910	0.963	9.957	0.146	0.146	0.000	0.000	0.000	0.000
55	I	712	THR	0	-0.060	-0.061	6.452	-0.056	-0.056	0.000	0.000	0.000	0.000
56	I	713	ASP	-1	-0.814	-0.916	9.526	0.266	0.266	0.000	0.000	0.000	0.000
57	I	714	THR	0	-0.063	-0.047	10.364	0.123	0.123	0.000	0.000	0.000	0.000
58	I	715	ASN	0	0.003	-0.013	11.889	0.106	0.106	0.000	0.000	0.000	0.000
59	I	716	GLY	0	-0.003	-0.002	7.975	0.136	0.136	0.000	0.000	0.000	0.000
60	I	717	TYR	0	-0.052	-0.018	8.353	0.092	0.092	0.000	0.000	0.000	0.000
61	I	718	ALA	0	0.120	0.077	9.791	-0.048	-0.048	0.000	0.000	0.000	0.000
62	I	719	LYS	1	0.892	0.946	11.580	-0.127	-0.127	0.000	0.000	0.000	0.000
63	I	720	VAL	0	0.048	0.053	14.828	-0.018	-0.018	0.000	0.000	0.000	0.000
64	I	721	THR	0	-0.007	-0.014	17.391	0.013	0.013	0.000	0.000	0.000	0.000
65	I	722	LEU	0	-0.024	0.015	20.918	-0.016	-0.016	0.000	0.000	0.000	0.000
66	I	723	THR	0	0.027	0.026	22.935	0.009	0.009	0.000	0.000	0.000	0.000
67	I	724	SER	0	0.057	-0.003	26.646	-0.013	-0.013	0.000	0.000	0.000	0.000
68	I	725	THR	0	0.007	0.007	29.274	0.004	0.004	0.000	0.000	0.000	0.000
69	I	726	THR	0	-0.015	0.000	31.906	0.002	0.002	0.000	0.000	0.000	0.000
70	I	727	PRO	0	-0.026	-0.002	31.738	-0.002	-0.002	0.000	0.000	0.000	0.000
71	I	728	GLY	0	0.007	0.000	31.331	-0.004	-0.004	0.000	0.000	0.000	0.000
72	I	729	LYS	1	0.939	0.976	27.426	0.051	0.051	0.000	0.000	0.000	0.000
73	I	730	SER	0	-0.034	-0.027	24.038	-0.011	-0.011	0.000	0.000	0.000	0.000
74	I	731	LEU	0	0.029	0.003	19.488	0.004	0.004	0.000	0.000	0.000	0.000
75	I	732	VAL	0	0.024	0.016	16.197	-0.017	-0.017	0.000	0.000	0.000	0.000
76	I	733	SER	0	-0.046	-0.023	15.045	0.005	0.005	0.000	0.000	0.000	0.000
77	I	734	ALA	0	0.027	0.022	10.690	0.022	0.022	0.000	0.000	0.000	0.000
78	I	735	ARG	1	0.867	0.918	8.955	0.602	0.602	0.000	0.000	0.000	0.000
79	I	736	VAL	0	0.017	0.011	3.693	-0.037	0.180	0.003	-0.050	-0.170	0.000
80	I	737	SER	0	-0.013	-0.025	6.127	0.104	0.104	0.000	0.000	0.000	0.000
81	I	738	ASP	-1	-0.951	-0.966	6.460	-1.750	-1.750	0.000	0.000	0.000	0.000
82	I	739	VAL	0	0.005	0.012	5.606	0.105	0.105	0.000	0.000	0.000	0.000
83	I	740	ALA	0	-0.041	-0.040	8.544	0.094	0.094	0.000	0.000	0.000	0.000
84	I	741	VAL	0	-0.012	-0.014	9.579	0.126	0.126	0.000	0.000	0.000	0.000
85	I	742	ASP	-1	-0.874	-0.900	10.438	-0.612	-0.612	0.000	0.000	0.000	0.000
86	I	743	VAL	0	-0.020	0.000	10.020	0.041	0.041	0.000	0.000	0.000	0.000
87	I	744	LYS	1	0.895	0.930	12.646	0.310	0.310	0.000	0.000	0.000	0.000
88	I	745	ALA	0	0.015	0.008	15.775	0.023	0.023	0.000	0.000	0.000	0.000
89	I	746	PRO	0	-0.018	-0.017	16.820	-0.005	-0.005	0.000	0.000	0.000	0.000
90	I	747	GLU	-1	-0.934	-0.967	20.151	-0.071	-0.071	0.000	0.000	0.000	0.000
91	I	748	VAL	0	-0.024	0.000	22.459	0.015	0.015	0.000	0.000	0.000	0.000
92	I	749	GLU	-1	-0.961	-0.991	25.172	-0.037	-0.037	0.000	0.000	0.000	0.000
93	I	750	PHE	0	0.011	0.010	25.496	0.006	0.006	0.000	0.000	0.000	0.000
94	I	751	PHE	0	0.026	0.001	30.523	-0.003	-0.003	0.000	0.000	0.000	0.000
95	I	752	THR	0	0.028	0.006	34.276	0.000	0.000	0.000	0.000	0.000	0.000
96	I	753	THR	0	0.031	0.020	37.200	0.002	0.002	0.000	0.000	0.000	0.000
97	I	754	LEU	0	-0.053	-0.005	38.878	-0.001	-0.001	0.000	0.000	0.000	0.000
98	I	755	THR	0	-0.005	-0.014	41.312	0.001	0.001	0.000	0.000	0.000	0.000
99	I	756	ILE	0	-0.037	-0.020	44.810	0.000	0.000	0.000	0.000	0.000	0.000
100	I	757	ASP	-1	-0.860	-0.912	48.424	-0.012	-0.012	0.000	0.000	0.000	0.000
101	I	758	ASP	-1	-0.936	-0.999	50.724	-0.007	-0.007	0.000	0.000	0.000	0.000
102	I	759	GLY	0	-0.031	-0.004	53.183	0.001	0.001	0.000	0.000	0.000	0.000
103	I	760	ASN	0	-0.129	-0.076	53.697	0.000	0.000	0.000	0.000	0.000	0.000
104	I	761	ILE	0	0.001	0.008	55.736	0.000	0.000	0.000	0.000	0.000	0.000
105	I	762	GLU	-1	-0.894	-0.944	57.325	-0.008	-0.008	0.000	0.000	0.000	0.000
106	I	763	ILE	0	-0.017	0.006	59.455	0.001	0.001	0.000	0.000	0.000	0.000
107	I	764	VAL	0	0.002	0.003	60.765	-0.001	-0.001	0.000	0.000	0.000	0.000
108	I	765	GLY	0	-0.003	0.003	63.019	0.000	0.000	0.000	0.000	0.000	0.000
109	I	766	THR	0	-0.043	-0.037	65.903	0.000	0.000	0.000	0.000	0.000	0.000
110	I	767	GLY	0	0.030	0.028	62.384	-0.001	-0.001	0.000	0.000	0.000	0.000
111	I	768	VAL	0	-0.033	-0.018	62.002	-0.001	-0.001	0.000	0.000	0.000	0.000
112	I	769	LYS	1	0.941	0.971	56.129	0.011	0.011	0.000	0.000	0.000	0.000
113	I	770	GLY	0	0.031	0.020	59.703	0.000	0.000	0.000	0.000	0.000	0.000
114	I	771	LYS	1	0.977	0.995	58.581	0.006	0.006	0.000	0.000	0.000	0.000
115	I	772	LEU	0	0.008	0.013	59.482	0.000	0.000	0.000	0.000	0.000	0.000
116	I	773	PRO	0	0.029	0.020	61.215	0.000	0.000	0.000	0.000	0.000	0.000
117	I	774	THR	0	0.011	0.001	64.544	0.001	0.001	0.000	0.000	0.000	0.000
118	I	775	VAL	0	0.022	0.013	66.494	0.001	0.001	0.000	0.000	0.000	0.000
119	I	776	TRP	0	0.010	-0.003	62.413	0.000	0.000	0.000	0.000	0.000	0.000
120	I	777	LEU	0	0.041	0.038	68.348	0.000	0.000	0.000	0.000	0.000	0.000
121	I	778	GLN	0	-0.010	-0.020	68.273	0.000	0.000	0.000	0.000	0.000	0.000
122	I	779	TYR	0	-0.016	-0.007	66.039	0.000	0.000	0.000	0.000	0.000	0.000
123	I	780	GLY	0	-0.001	0.033	66.387	0.000	0.000	0.000	0.000	0.000	0.000
124	I	781	GLN	0	-0.034	-0.042	61.818	0.000	0.000	0.000	0.000	0.000	0.000
125	I	782	VAL	0	0.039	0.008	58.297	-0.001	-0.001	0.000	0.000	0.000	0.000
126	I	783	ASN	0	-0.039	-0.027	56.024	0.001	0.001	0.000	0.000	0.000	0.000
127	I	784	LEU	0	-0.001	0.007	52.581	-0.001	-0.001	0.000	0.000	0.000	0.000
128	I	785	LYS	1	0.978	0.983	50.654	0.009	0.009	0.000	0.000	0.000	0.000
129	I	786	ALA	0	0.019	0.018	45.786	0.000	0.000	0.000	0.000	0.000	0.000
130	I	787	SER	0	-0.027	-0.006	44.754	-0.002	-0.002	0.000	0.000	0.000	0.000
131	I	788	GLY	0	0.060	0.032	40.493	0.001	0.001	0.000	0.000	0.000	0.000
132	I	789	GLY	0	0.025	0.005	37.515	0.002	0.002	0.000	0.000	0.000	0.000
133	I	790	ASN	0	-0.017	-0.004	36.022	-0.001	-0.001	0.000	0.000	0.000	0.000
134	I	791	GLY	0	-0.010	0.001	37.824	-0.001	-0.001	0.000	0.000	0.000	0.000
135	I	792	LYS	1	0.925	0.979	40.211	0.001	0.001	0.000	0.000	0.000	0.000
136	I	793	TYR	0	-0.030	-0.041	41.884	0.002	0.002	0.000	0.000	0.000	0.000
137	I	794	THR	0	-0.031	-0.002	44.576	0.001	0.001	0.000	0.000	0.000	0.000
138	I	795	TRP	0	0.008	-0.002	46.313	0.001	0.001	0.000	0.000	0.000	0.000
139	I	796	ARG	1	0.973	0.982	44.983	-0.009	-0.009	0.000	0.000	0.000	0.000
140	I	797	SER	0	-0.005	-0.024	50.850	-0.001	-0.001	0.000	0.000	0.000	0.000
141	I	798	ALA	0	-0.009	0.006	52.313	0.001	0.001	0.000	0.000	0.000	0.000
142	I	799	ASN	0	0.042	0.009	53.546	0.001	0.001	0.000	0.000	0.000	0.000
143	I	800	PRO	0	0.044	0.006	56.059	-0.001	-0.001	0.000	0.000	0.000	0.000
144	I	801	ALA	0	0.012	0.019	58.701	-0.001	-0.001	0.000	0.000	0.000	0.000
145	I	802	ILE	0	-0.029	0.012	60.191	0.000	0.000	0.000	0.000	0.000	0.000
146	I	803	ALA	0	0.070	0.021	58.857	-0.001	-0.001	0.000	0.000	0.000	0.000
147	I	804	SER	0	-0.018	0.015	57.699	0.001	0.001	0.000	0.000	0.000	0.000
148	I	805	VAL	0	-0.025	-0.014	52.895	-0.001	-0.001	0.000	0.000	0.000	0.000
149	I	806	ASP	-1	-0.863	-0.905	54.044	0.001	0.001	0.000	0.000	0.000	0.000
150	I	807	ALA	0	0.024	-0.010	50.070	-0.001	-0.001	0.000	0.000	0.000	0.000
151	I	808	SER	0	-0.012	0.004	49.486	0.000	0.000	0.000	0.000	0.000	0.000
152	I	809	SER	0	0.023	0.004	50.134	-0.001	-0.001	0.000	0.000	0.000	0.000
153	I	810	GLY	0	0.029	0.021	52.186	-0.001	-0.001	0.000	0.000	0.000	0.000
154	I	811	GLN	0	-0.073	-0.040	52.766	0.000	0.000	0.000	0.000	0.000	0.000
155	I	812	VAL	0	-0.006	-0.015	55.766	0.001	0.001	0.000	0.000	0.000	0.000
156	I	813	THR	0	-0.019	-0.003	58.116	-0.001	-0.001	0.000	0.000	0.000	0.000
157	I	814	LEU	0	-0.020	-0.009	61.037	0.001	0.001	0.000	0.000	0.000	0.000
158	I	815	LYS	1	0.857	0.925	61.922	-0.005	-0.005	0.000	0.000	0.000	0.000
159	I	816	GLU	-1	-0.880	-0.946	64.654	0.004	0.004	0.000	0.000	0.000	0.000
160	I	817	LYS	1	0.857	0.929	64.864	-0.002	-0.002	0.000	0.000	0.000	0.000
161	I	818	GLY	0	0.035	0.009	63.460	0.001	0.001	0.000	0.000	0.000	0.000
162	I	819	THR	0	-0.042	-0.014	58.740	-0.001	-0.001	0.000	0.000	0.000	0.000
163	I	820	THR	0	0.029	-0.004	56.343	0.001	0.001	0.000	0.000	0.000	0.000
164	I	821	THR	0	0.016	0.012	51.596	-0.001	-0.001	0.000	0.000	0.000	0.000
165	I	822	ILE	0	-0.011	0.005	51.562	0.001	0.001	0.000	0.000	0.000	0.000
166	I	823	SER	0	-0.045	-0.032	46.810	0.000	0.000	0.000	0.000	0.000	0.000
167	I	824	VAL	0	0.012	0.012	44.946	0.000	0.000	0.000	0.000	0.000	0.000
168	I	825	ILE	0	-0.010	-0.016	41.518	0.000	0.000	0.000	0.000	0.000	0.000
169	I	826	SER	0	0.016	-0.019	38.302	0.000	0.000	0.000	0.000	0.000	0.000
170	I	827	SER	0	-0.024	-0.040	37.749	0.001	0.001	0.000	0.000	0.000	0.000
171	I	828	ASP	-1	-0.777	-0.847	33.954	-0.006	-0.006	0.000	0.000	0.000	0.000
172	I	829	ASN	0	-0.036	-0.029	33.666	0.003	0.003	0.000	0.000	0.000	0.000
173	I	830	GLN	0	0.008	0.009	35.820	0.000	0.000	0.000	0.000	0.000	0.000
174	I	831	THR	0	-0.037	-0.039	38.361	0.002	0.002	0.000	0.000	0.000	0.000
175	I	832	ALA	0	0.017	0.037	41.880	-0.001	-0.001	0.000	0.000	0.000	0.000
176	I	833	THR	0	-0.056	-0.041	44.687	0.001	0.001	0.000	0.000	0.000	0.000
177	I	834	TYR	0	0.086	0.043	48.165	-0.001	-0.001	0.000	0.000	0.000	0.000
178	I	835	THR	0	-0.006	-0.014	51.696	0.001	0.001	0.000	0.000	0.000	0.000
179	I	836	ILE	0	-0.027	0.005	54.446	-0.001	-0.001	0.000	0.000	0.000	0.000
180	I	837	ALA	0	0.040	0.019	57.929	0.001	0.001	0.000	0.000	0.000	0.000
181	I	838	THR	0	0.000	-0.012	60.465	0.000	0.000	0.000	0.000	0.000	0.000
182	I	839	PRO	0	-0.053	0.008	63.705	0.000	0.000	0.000	0.000	0.000	0.000
183	I	840	ASN	0	0.020	-0.002	66.410	0.001	0.001	0.000	0.000	0.000	0.000
184	I	841	SER	0	-0.079	-0.054	69.810	0.000	0.000	0.000	0.000	0.000	0.000
185	I	842	LEU	0	-0.007	0.008	68.404	0.000	0.000	0.000	0.000	0.000	0.000
186	I	843	ILE	0	-0.020	-0.003	71.319	0.000	0.000	0.000	0.000	0.000	0.000
187	I	844	VAL	0	0.054	0.009	72.686	0.000	0.000	0.000	0.000	0.000	0.000
188	I	845	PRO	0	0.016	0.014	74.251	0.000	0.000	0.000	0.000	0.000	0.000
189	I	846	ASN	0	-0.052	-0.032	76.374	0.001	0.001	0.000	0.000	0.000	0.000
190	I	847	MET	0	0.010	-0.011	76.723	0.000	0.000	0.000	0.000	0.000	0.000
191	I	848	SER	0	-0.013	0.004	79.292	0.000	0.000	0.000	0.000	0.000	0.000
192	I	849	LYS	1	0.965	0.978	81.038	-0.002	-0.002	0.000	0.000	0.000	0.000
193	I	850	ARG	1	0.936	0.998	84.442	0.000	0.000	0.000	0.000	0.000	0.000
194	I	851	VAL	0	-0.012	-0.014	86.053	0.000	0.000	0.000	0.000	0.000	0.000
195	I	852	THR	0	0.050	0.030	88.558	0.000	0.000	0.000	0.000	0.000	0.000
196	I	853	TYR	0	0.064	0.033	89.196	0.000	0.000	0.000	0.000	0.000	0.000
197	I	854	ASN	0	0.018	-0.010	89.445	0.000	0.000	0.000	0.000	0.000	0.000
198	I	855	ASP	-1	-0.869	-0.930	88.587	0.002	0.002	0.000	0.000	0.000	0.000
199	I	856	ALA	0	-0.042	-0.015	85.480	0.000	0.000	0.000	0.000	0.000	0.000
200	I	857	VAL	0	0.019	0.016	85.040	0.000	0.000	0.000	0.000	0.000	0.000
201	I	858	ASN	0	-0.008	-0.011	85.789	0.000	0.000	0.000	0.000	0.000	0.000
202	I	859	THR	0	-0.040	-0.018	81.586	0.000	0.000	0.000	0.000	0.000	0.000
203	I	860	CYS	0	-0.036	-0.009	80.987	0.000	0.000	0.000	0.000	0.000	0.000
204	I	861	LYS	1	0.984	1.003	80.938	-0.003	-0.003	0.000	0.000	0.000	0.000
205	I	862	ASN	0	-0.022	-0.015	82.058	0.000	0.000	0.000	0.000	0.000	0.000
206	I	863	PHE	0	-0.034	-0.004	76.447	0.000	0.000	0.000	0.000	0.000	0.000
207	I	864	GLY	0	-0.018	-0.010	77.056	0.000	0.000	0.000	0.000	0.000	0.000
208	I	865	GLY	0	-0.037	-0.035	78.010	0.000	0.000	0.000	0.000	0.000	0.000
209	I	866	LYS	1	0.912	0.943	78.974	-0.002	-0.002	0.000	0.000	0.000	0.000
210	I	867	LEU	0	0.046	0.020	80.670	0.000	0.000	0.000	0.000	0.000	0.000
211	I	868	PRO	0	0.006	0.012	80.049	0.000	0.000	0.000	0.000	0.000	0.000
212	I	869	SER	0	0.004	-0.002	81.538	0.000	0.000	0.000	0.000	0.000	0.000
213	I	870	SER	0	0.011	-0.008	82.876	0.000	0.000	0.000	0.000	0.000	0.000
214	I	871	GLN	0	0.049	0.010	82.494	0.000	0.000	0.000	0.000	0.000	0.000
215	I	872	ASN	0	0.034	0.022	79.808	0.000	0.000	0.000	0.000	0.000	0.000
216	I	873	GLU	-1	-0.842	-0.916	77.552	-0.001	-0.001	0.000	0.000	0.000	0.000
217	I	874	LEU	0	0.019	-0.004	77.015	0.000	0.000	0.000	0.000	0.000	0.000
218	I	875	GLU	-1	-0.923	-0.955	76.848	-0.004	-0.004	0.000	0.000	0.000	0.000
219	I	876	ASN	0	-0.036	-0.034	74.133	-0.001	-0.001	0.000	0.000	0.000	0.000
220	I	877	VAL	0	-0.027	0.003	72.406	0.000	0.000	0.000	0.000	0.000	0.000
221	I	878	PHE	0	-0.007	-0.003	72.026	0.000	0.000	0.000	0.000	0.000	0.000
222	I	879	LYS	1	0.921	0.973	71.622	0.004	0.004	0.000	0.000	0.000	0.000
223	I	880	ALA	0	-0.032	-0.004	68.134	0.000	0.000	0.000	0.000	0.000	0.000
224	I	881	TRP	0	-0.039	-0.035	63.868	0.000	0.000	0.000	0.000	0.000	0.000
225	I	882	GLY	0	0.031	0.029	69.094	0.000	0.000	0.000	0.000	0.000	0.000
226	I	883	ALA	0	-0.047	-0.030	71.421	0.000	0.000	0.000	0.000	0.000	0.000
227	I	884	ALA	0	0.070	0.013	71.619	0.000	0.000	0.000	0.000	0.000	0.000
228	I	885	ASN	0	-0.028	-0.006	71.413	0.000	0.000	0.000	0.000	0.000	0.000
229	I	886	LYS	1	0.933	0.976	68.271	0.005	0.005	0.000	0.000	0.000	0.000
230	I	887	TYR	0	-0.041	-0.035	65.113	0.000	0.000	0.000	0.000	0.000	0.000
231	I	888	GLU	-1	-0.811	-0.907	65.335	0.000	0.000	0.000	0.000	0.000	0.000
232	I	889	TYR	0	-0.027	-0.020	67.570	0.000	0.000	0.000	0.000	0.000	0.000
233	I	890	TYR	0	-0.022	-0.038	69.706	0.000	0.000	0.000	0.000	0.000	0.000
234	I	891	LYS	1	0.889	0.957	68.129	0.000	0.000	0.000	0.000	0.000	0.000
235	I	892	SER	0	-0.059	-0.024	72.398	0.000	0.000	0.000	0.000	0.000	0.000
236	I	893	SER	0	-0.006	0.006	75.666	0.000	0.000	0.000	0.000	0.000	0.000
237	I	894	GLN	0	0.035	0.005	77.035	0.000	0.000	0.000	0.000	0.000	0.000
238	I	895	THR	0	-0.126	-0.088	79.540	0.000	0.000	0.000	0.000	0.000	0.000
239	I	896	ILE	0	0.025	0.007	75.853	0.000	0.000	0.000	0.000	0.000	0.000
240	I	897	ILE	0	0.013	0.028	80.251	0.000	0.000	0.000	0.000	0.000	0.000
241	I	898	SER	0	-0.011	-0.021	81.012	0.000	0.000	0.000	0.000	0.000	0.000
242	I	899	TRP	0	-0.022	-0.011	83.409	0.000	0.000	0.000	0.000	0.000	0.000
243	I	900	VAL	0	-0.047	-0.007	83.683	0.000	0.000	0.000	0.000	0.000	0.000
244	I	901	GLN	0	-0.028	-0.028	85.645	0.000	0.000	0.000	0.000	0.000	0.000
245	I	902	GLN	0	-0.069	-0.035	87.625	0.000	0.000	0.000	0.000	0.000	0.000
246	I	903	THR	0	0.004	0.005	90.901	0.000	0.000	0.000	0.000	0.000	0.000
247	I	904	ALA	0	0.028	-0.012	92.671	0.000	0.000	0.000	0.000	0.000	0.000
248	I	905	GLN	0	-0.001	-0.015	95.929	0.000	0.000	0.000	0.000	0.000	0.000
249	I	906	ASP	-1	-0.803	-0.889	92.627	-0.001	-0.001	0.000	0.000	0.000	0.000
250	I	907	ALA	0	-0.010	-0.015	95.409	0.000	0.000	0.000	0.000	0.000	0.000
251	I	908	LYS	1	0.900	0.956	96.901	0.001	0.001	0.000	0.000	0.000	0.000
252	I	909	SER	0	0.003	0.003	99.473	0.000	0.000	0.000	0.000	0.000	0.000
253	I	910	GLY	0	-0.025	0.014	98.247	0.000	0.000	0.000	0.000	0.000	0.000
254	I	911	VAL	0	-0.054	-0.027	95.575	0.000	0.000	0.000	0.000	0.000	0.000
255	I	912	ALA	0	0.024	0.006	90.528	0.000	0.000	0.000	0.000	0.000	0.000
256	I	913	SER	0	0.017	-0.005	88.685	0.000	0.000	0.000	0.000	0.000	0.000
257	I	914	THR	0	-0.045	-0.032	85.959	0.000	0.000	0.000	0.000	0.000	0.000
258	I	915	TYR	0	0.072	0.027	77.885	0.000	0.000	0.000	0.000	0.000	0.000
259	I	916	ASP	-1	-0.709	-0.847	80.552	-0.002	-0.002	0.000	0.000	0.000	0.000
260	I	917	LEU	0	-0.007	0.004	75.497	0.000	0.000	0.000	0.000	0.000	0.000
261	I	918	VAL	0	-0.053	-0.011	75.801	0.000	0.000	0.000	0.000	0.000	0.000
262	I	919	LYS	1	0.920	0.945	77.399	0.002	0.002	0.000	0.000	0.000	0.000
263	I	920	GLN	0	0.001	0.015	78.150	0.000	0.000	0.000	0.000	0.000	0.000
264	I	921	ASN	0	-0.028	-0.022	80.503	0.000	0.000	0.000	0.000	0.000	0.000
265	I	922	PRO	0	0.010	0.013	83.420	0.000	0.000	0.000	0.000	0.000	0.000
266	I	923	LEU	0	-0.014	0.008	85.757	0.000	0.000	0.000	0.000	0.000	0.000
267	I	924	ASN	0	0.069	0.030	89.212	0.000	0.000	0.000	0.000	0.000	0.000
268	I	925	ASN	0	-0.009	-0.004	92.133	0.000	0.000	0.000	0.000	0.000	0.000
269	I	926	ILE	0	0.009	0.030	90.703	0.000	0.000	0.000	0.000	0.000	0.000
270	I	927	LYS	1	0.982	0.988	93.962	0.000	0.000	0.000	0.000	0.000	0.000
271	I	928	ALA	0	0.072	0.022	93.575	0.000	0.000	0.000	0.000	0.000	0.000
272	I	929	SER	0	-0.040	-0.027	93.984	0.000	0.000	0.000	0.000	0.000	0.000
273	I	930	GLU	-1	-0.852	-0.923	94.924	0.000	0.000	0.000	0.000	0.000	0.000
274	I	931	SER	0	-0.008	-0.006	90.180	0.000	0.000	0.000	0.000	0.000	0.000
275	I	932	ASN	0	-0.046	-0.032	90.664	0.000	0.000	0.000	0.000	0.000	0.000
276	I	933	ALA	0	-0.037	-0.016	86.004	0.000	0.000	0.000	0.000	0.000	0.000
277	I	934	TYR	0	0.012	0.006	81.832	0.000	0.000	0.000	0.000	0.000	0.000
278	I	935	ALA	0	0.025	0.017	82.824	0.000	0.000	0.000	0.000	0.000	0.000
279	I	936	THR	0	0.012	0.005	77.470	0.000	0.000	0.000	0.000	0.000	0.000
280	I	937	CYS	0	-0.057	-0.001	77.833	0.000	0.000	0.000	0.000	0.000	0.000
281	I	938	VAL	0	0.012	0.027	75.709	0.000	0.000	0.000	0.000	0.000	0.000
282	I	939	LYS	1	0.984	0.987	72.557	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:658:ALA)