FMO DATABASE

FMODB ID: Q83KY

Calculation Name: 1F00-I-Xray309

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: 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	282
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3078265.798312
FMO2-HF: Nuclear repulsion	2973464.597109
FMO2-HF: Total energy	-104801.201203
FMO2-MP2: Total energy	-105110.422289

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	-2.379	8.157	-5.49	-7.288	-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 : -0.013 / q_NPA : -0.018

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	0.026	0.030	3.806	0.344	2.764	-0.027	-1.417	-0.976	-0.001
4	I	661	THR	0	-0.049	-0.026	6.274	-0.188	-0.188	0.000	0.000	0.000	0.000
5	I	662	GLU	-1	-0.905	-0.956	8.917	0.294	0.294	0.000	0.000	0.000	0.000
6	I	663	ILE	0	0.005	0.003	10.995	-0.005	-0.005	0.000	0.000	0.000	0.000
7	I	664	LYS	1	0.904	0.958	13.458	-0.271	-0.271	0.000	0.000	0.000	0.000
8	I	665	ALA	0	0.047	0.025	16.900	-0.013	-0.013	0.000	0.000	0.000	0.000
9	I	666	ASP	-1	-0.866	-0.937	19.880	0.049	0.049	0.000	0.000	0.000	0.000
10	I	667	LYS	1	0.881	0.956	22.447	-0.011	-0.011	0.000	0.000	0.000	0.000
11	I	668	THR	0	0.053	0.010	24.148	-0.005	-0.005	0.000	0.000	0.000	0.000
12	I	669	THR	0	-0.022	-0.005	26.055	-0.007	-0.007	0.000	0.000	0.000	0.000
13	I	670	ALA	0	-0.003	0.002	28.080	0.006	0.006	0.000	0.000	0.000	0.000
14	I	671	VAL	0	0.007	-0.009	30.064	-0.005	-0.005	0.000	0.000	0.000	0.000
15	I	672	ALA	0	-0.032	-0.008	31.678	-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	-0.039	-0.027	30.609	0.000	0.000	0.000	0.000	0.000	0.000
18	I	675	GLN	0	-0.068	-0.043	30.424	0.002	0.002	0.000	0.000	0.000	0.000
19	I	676	ASP	-1	-0.844	-0.904	29.459	0.005	0.005	0.000	0.000	0.000	0.000
20	I	677	ALA	0	-0.016	-0.019	24.767	-0.007	-0.007	0.000	0.000	0.000	0.000
21	I	678	ILE	0	-0.029	0.008	21.688	0.010	0.010	0.000	0.000	0.000	0.000
22	I	679	THR	0	-0.045	-0.026	18.933	-0.005	-0.005	0.000	0.000	0.000	0.000
23	I	680	TYR	0	0.051	0.006	15.931	0.012	0.012	0.000	0.000	0.000	0.000
24	I	681	THR	0	-0.063	-0.038	13.823	0.007	0.007	0.000	0.000	0.000	0.000
25	I	682	VAL	0	0.020	0.007	9.356	0.003	0.003	0.000	0.000	0.000	0.000
26	I	683	LYS	1	0.928	0.940	8.805	-0.883	-0.883	0.000	0.000	0.000	0.000
27	I	684	VAL	0	-0.012	-0.002	2.634	-0.708	-0.390	1.477	-0.665	-1.130	0.004
28	I	685	MET	0	-0.040	0.024	4.659	-0.179	0.089	0.000	-0.064	-0.205	0.000
29	I	686	LYS	1	1.004	0.993	2.437	-2.598	-0.538	2.412	-1.996	-2.475	-0.018
30	I	687	GLY	0	-0.019	-0.003	3.303	-0.734	-0.887	0.051	0.232	-0.129	0.000
31	I	688	ASP	-1	-0.902	-0.955	6.566	0.904	0.904	0.000	0.000	0.000	0.000
32	I	689	LYS	1	0.900	0.942	7.220	-1.102	-1.102	0.000	0.000	0.000	0.000
33	I	690	PRO	0	0.060	0.017	6.123	0.893	0.893	0.000	0.000	0.000	0.000
34	I	691	VAL	0	-0.001	-0.004	2.064	-0.264	-1.110	4.233	-1.471	-1.917	0.005
35	I	692	SER	0	0.015	0.042	5.288	-0.489	-0.487	0.000	-0.001	-0.001	0.000
36	I	693	ASN	0	-0.047	-0.020	7.509	-0.170	-0.170	0.000	0.000	0.000	0.000
37	I	694	GLN	0	-0.021	-0.008	3.361	-0.908	-0.574	0.007	-0.058	-0.283	0.000
38	I	695	GLU	-1	-0.883	-0.958	6.537	-0.321	-0.321	0.000	0.000	0.000	0.000
39	I	696	VAL	0	-0.036	-0.010	6.642	-0.366	-0.366	0.000	0.000	0.000	0.000
40	I	697	THR	0	-0.010	0.005	8.930	0.149	0.149	0.000	0.000	0.000	0.000
41	I	698	PHE	0	0.011	-0.026	12.034	-0.037	-0.037	0.000	0.000	0.000	0.000
42	I	699	THR	0	-0.009	-0.007	14.646	0.022	0.022	0.000	0.000	0.000	0.000
43	I	700	THR	0	0.046	0.001	17.792	0.014	0.014	0.000	0.000	0.000	0.000
44	I	701	THR	0	0.000	0.014	20.813	-0.003	-0.003	0.000	0.000	0.000	0.000
45	I	702	LEU	0	-0.010	-0.004	23.797	0.007	0.007	0.000	0.000	0.000	0.000
46	I	703	GLY	0	0.041	0.033	24.910	0.003	0.003	0.000	0.000	0.000	0.000
47	I	704	LYS	1	0.883	0.930	24.670	0.063	0.063	0.000	0.000	0.000	0.000
48	I	705	LEU	0	0.004	0.013	18.169	0.009	0.009	0.000	0.000	0.000	0.000
49	I	706	SER	0	-0.018	0.003	19.388	-0.003	-0.003	0.000	0.000	0.000	0.000
50	I	707	ASN	0	0.014	-0.001	17.748	-0.004	-0.004	0.000	0.000	0.000	0.000
51	I	708	SER	0	0.006	0.010	17.133	-0.004	-0.004	0.000	0.000	0.000	0.000
52	I	709	THR	0	-0.019	-0.006	13.309	-0.040	-0.040	0.000	0.000	0.000	0.000
53	I	710	GLU	-1	-0.887	-0.934	12.095	-0.007	-0.007	0.000	0.000	0.000	0.000
54	I	711	LYS	1	0.911	0.963	9.958	0.163	0.163	0.000	0.000	0.000	0.000
55	I	712	THR	0	-0.049	-0.061	6.453	-0.047	-0.047	0.000	0.000	0.000	0.000
56	I	713	ASP	-1	-0.816	-0.914	9.526	0.263	0.263	0.000	0.000	0.000	0.000
57	I	714	THR	0	-0.064	-0.048	10.365	0.126	0.126	0.000	0.000	0.000	0.000
58	I	715	ASN	0	0.000	-0.012	11.890	0.109	0.109	0.000	0.000	0.000	0.000
59	I	716	GLY	0	-0.004	-0.001	7.975	0.150	0.150	0.000	0.000	0.000	0.000
60	I	717	TYR	0	-0.051	-0.019	8.352	0.094	0.094	0.000	0.000	0.000	0.000
61	I	718	ALA	0	0.122	0.077	9.792	-0.056	-0.056	0.000	0.000	0.000	0.000
62	I	719	LYS	1	0.888	0.946	11.580	-0.128	-0.128	0.000	0.000	0.000	0.000
63	I	720	VAL	0	0.048	0.051	14.829	-0.021	-0.021	0.000	0.000	0.000	0.000
64	I	721	THR	0	-0.012	-0.016	17.391	0.014	0.014	0.000	0.000	0.000	0.000
65	I	722	LEU	0	-0.017	0.017	20.917	-0.017	-0.017	0.000	0.000	0.000	0.000
66	I	723	THR	0	0.023	0.026	22.935	0.010	0.010	0.000	0.000	0.000	0.000
67	I	724	SER	0	0.060	-0.002	26.646	-0.013	-0.013	0.000	0.000	0.000	0.000
68	I	725	THR	0	0.011	0.008	29.274	0.005	0.005	0.000	0.000	0.000	0.000
69	I	726	THR	0	-0.015	0.001	31.906	0.002	0.002	0.000	0.000	0.000	0.000
70	I	727	PRO	0	-0.025	0.000	31.737	-0.002	-0.002	0.000	0.000	0.000	0.000
71	I	728	GLY	0	0.012	0.001	31.330	-0.004	-0.004	0.000	0.000	0.000	0.000
72	I	729	LYS	1	0.932	0.974	27.425	0.049	0.049	0.000	0.000	0.000	0.000
73	I	730	SER	0	-0.038	-0.028	24.038	-0.011	-0.011	0.000	0.000	0.000	0.000
74	I	731	LEU	0	0.031	0.004	19.488	0.004	0.004	0.000	0.000	0.000	0.000
75	I	732	VAL	0	0.025	0.017	16.197	-0.019	-0.019	0.000	0.000	0.000	0.000
76	I	733	SER	0	-0.047	-0.021	15.045	0.005	0.005	0.000	0.000	0.000	0.000
77	I	734	ALA	0	0.024	0.018	10.690	0.018	0.018	0.000	0.000	0.000	0.000
78	I	735	ARG	1	0.870	0.920	8.954	0.605	0.605	0.000	0.000	0.000	0.000
79	I	736	VAL	0	0.022	0.012	3.693	-0.050	0.168	0.004	-0.050	-0.172	0.000
80	I	737	SER	0	-0.015	-0.024	6.128	0.124	0.124	0.000	0.000	0.000	0.000
81	I	738	ASP	-1	-0.954	-0.967	6.459	-1.824	-1.824	0.000	0.000	0.000	0.000
82	I	739	VAL	0	0.005	0.009	5.605	0.108	0.108	0.000	0.000	0.000	0.000
83	I	740	ALA	0	-0.039	-0.039	8.543	0.101	0.101	0.000	0.000	0.000	0.000
84	I	741	VAL	0	-0.010	-0.014	9.579	0.127	0.127	0.000	0.000	0.000	0.000
85	I	742	ASP	-1	-0.875	-0.899	10.438	-0.615	-0.615	0.000	0.000	0.000	0.000
86	I	743	VAL	0	-0.024	-0.001	10.019	0.044	0.044	0.000	0.000	0.000	0.000
87	I	744	LYS	1	0.897	0.931	12.645	0.309	0.309	0.000	0.000	0.000	0.000
88	I	745	ALA	0	0.017	0.007	15.773	0.027	0.027	0.000	0.000	0.000	0.000
89	I	746	PRO	0	-0.021	-0.017	16.819	-0.006	-0.006	0.000	0.000	0.000	0.000
90	I	747	GLU	-1	-0.935	-0.967	20.150	-0.069	-0.069	0.000	0.000	0.000	0.000
91	I	748	VAL	0	-0.023	0.000	22.457	0.016	0.016	0.000	0.000	0.000	0.000
92	I	749	GLU	-1	-0.962	-0.991	25.170	-0.035	-0.035	0.000	0.000	0.000	0.000
93	I	750	PHE	0	0.013	0.011	25.497	0.006	0.006	0.000	0.000	0.000	0.000
94	I	751	PHE	0	0.023	-0.002	30.522	-0.003	-0.003	0.000	0.000	0.000	0.000
95	I	752	THR	0	0.025	0.006	34.275	0.000	0.000	0.000	0.000	0.000	0.000
96	I	753	THR	0	0.039	0.023	37.199	0.002	0.002	0.000	0.000	0.000	0.000
97	I	754	LEU	0	-0.049	-0.004	38.878	-0.001	-0.001	0.000	0.000	0.000	0.000
98	I	755	THR	0	0.001	-0.011	41.311	0.001	0.001	0.000	0.000	0.000	0.000
99	I	756	ILE	0	-0.037	-0.021	44.809	0.000	0.000	0.000	0.000	0.000	0.000
100	I	757	ASP	-1	-0.860	-0.913	48.423	-0.012	-0.012	0.000	0.000	0.000	0.000
101	I	758	ASP	-1	-0.939	-0.997	50.723	-0.006	-0.006	0.000	0.000	0.000	0.000
102	I	759	GLY	0	-0.027	-0.003	53.182	0.001	0.001	0.000	0.000	0.000	0.000
103	I	760	ASN	0	-0.133	-0.078	53.696	0.000	0.000	0.000	0.000	0.000	0.000
104	I	761	ILE	0	-0.010	0.003	55.735	0.000	0.000	0.000	0.000	0.000	0.000
105	I	762	GLU	-1	-0.883	-0.941	57.324	-0.008	-0.008	0.000	0.000	0.000	0.000
106	I	763	ILE	0	-0.015	0.008	59.454	0.001	0.001	0.000	0.000	0.000	0.000
107	I	764	VAL	0	-0.008	0.002	60.764	-0.001	-0.001	0.000	0.000	0.000	0.000
108	I	765	GLY	0	0.003	0.007	63.018	0.000	0.000	0.000	0.000	0.000	0.000
109	I	766	THR	0	-0.043	-0.040	65.903	0.000	0.000	0.000	0.000	0.000	0.000
110	I	767	GLY	0	0.029	0.026	62.383	-0.001	-0.001	0.000	0.000	0.000	0.000
111	I	768	VAL	0	-0.034	-0.018	62.002	-0.001	-0.001	0.000	0.000	0.000	0.000
112	I	769	LYS	1	0.937	0.971	56.128	0.010	0.010	0.000	0.000	0.000	0.000
113	I	770	GLY	0	0.028	0.015	59.703	0.000	0.000	0.000	0.000	0.000	0.000
114	I	771	LYS	1	0.984	0.997	58.580	0.006	0.006	0.000	0.000	0.000	0.000
115	I	772	LEU	0	0.006	0.012	59.481	0.000	0.000	0.000	0.000	0.000	0.000
116	I	773	PRO	0	0.025	0.019	61.214	0.000	0.000	0.000	0.000	0.000	0.000
117	I	774	THR	0	0.009	0.000	64.543	0.001	0.001	0.000	0.000	0.000	0.000
118	I	775	VAL	0	0.031	0.021	66.493	0.001	0.001	0.000	0.000	0.000	0.000
119	I	776	TRP	0	-0.001	-0.008	62.412	0.000	0.000	0.000	0.000	0.000	0.000
120	I	777	LEU	0	0.040	0.037	68.347	0.000	0.000	0.000	0.000	0.000	0.000
121	I	778	GLN	0	-0.007	-0.019	68.271	0.000	0.000	0.000	0.000	0.000	0.000
122	I	779	TYR	0	-0.020	-0.009	66.038	0.000	0.000	0.000	0.000	0.000	0.000
123	I	780	GLY	0	0.005	0.036	66.386	0.000	0.000	0.000	0.000	0.000	0.000
124	I	781	GLN	0	-0.039	-0.043	61.816	0.000	0.000	0.000	0.000	0.000	0.000
125	I	782	VAL	0	0.036	0.007	58.297	-0.001	-0.001	0.000	0.000	0.000	0.000
126	I	783	ASN	0	-0.028	-0.023	56.022	0.001	0.001	0.000	0.000	0.000	0.000
127	I	784	LEU	0	-0.002	0.007	52.580	-0.001	-0.001	0.000	0.000	0.000	0.000
128	I	785	LYS	1	0.975	0.982	50.653	0.008	0.008	0.000	0.000	0.000	0.000
129	I	786	ALA	0	0.015	0.017	45.784	0.000	0.000	0.000	0.000	0.000	0.000
130	I	787	SER	0	-0.024	-0.007	44.753	-0.002	-0.002	0.000	0.000	0.000	0.000
131	I	788	GLY	0	0.052	0.031	40.493	0.001	0.001	0.000	0.000	0.000	0.000
132	I	789	GLY	0	0.022	0.004	37.515	0.002	0.002	0.000	0.000	0.000	0.000
133	I	790	ASN	0	-0.019	-0.007	36.020	-0.002	-0.002	0.000	0.000	0.000	0.000
134	I	791	GLY	0	-0.013	0.001	37.823	-0.001	-0.001	0.000	0.000	0.000	0.000
135	I	792	LYS	1	0.928	0.978	40.209	-0.001	-0.001	0.000	0.000	0.000	0.000
136	I	793	TYR	0	-0.022	-0.037	41.883	0.002	0.002	0.000	0.000	0.000	0.000
137	I	794	THR	0	-0.036	-0.005	44.575	0.001	0.001	0.000	0.000	0.000	0.000
138	I	795	TRP	0	0.017	0.002	46.312	0.001	0.001	0.000	0.000	0.000	0.000
139	I	796	ARG	1	0.970	0.980	44.983	-0.010	-0.010	0.000	0.000	0.000	0.000
140	I	797	SER	0	0.002	-0.021	50.848	-0.001	-0.001	0.000	0.000	0.000	0.000
141	I	798	ALA	0	-0.016	0.004	52.311	0.001	0.001	0.000	0.000	0.000	0.000
142	I	799	ASN	0	0.040	0.009	53.545	0.001	0.001	0.000	0.000	0.000	0.000
143	I	800	PRO	0	0.038	0.002	56.057	-0.001	-0.001	0.000	0.000	0.000	0.000
144	I	801	ALA	0	0.009	0.018	58.700	-0.001	-0.001	0.000	0.000	0.000	0.000
145	I	802	ILE	0	-0.024	0.017	60.190	0.000	0.000	0.000	0.000	0.000	0.000
146	I	803	ALA	0	0.078	0.024	58.857	-0.001	-0.001	0.000	0.000	0.000	0.000
147	I	804	SER	0	-0.020	0.016	57.697	0.001	0.001	0.000	0.000	0.000	0.000
148	I	805	VAL	0	-0.021	-0.013	52.893	-0.001	-0.001	0.000	0.000	0.000	0.000
149	I	806	ASP	-1	-0.864	-0.905	54.043	0.002	0.002	0.000	0.000	0.000	0.000
150	I	807	ALA	0	0.022	-0.008	50.068	-0.001	-0.001	0.000	0.000	0.000	0.000
151	I	808	SER	0	-0.020	-0.001	49.485	0.000	0.000	0.000	0.000	0.000	0.000
152	I	809	SER	0	0.019	-0.001	50.133	-0.001	-0.001	0.000	0.000	0.000	0.000
153	I	810	GLY	0	0.030	0.021	52.185	-0.001	-0.001	0.000	0.000	0.000	0.000
154	I	811	GLN	0	-0.067	-0.038	52.765	0.000	0.000	0.000	0.000	0.000	0.000
155	I	812	VAL	0	-0.006	-0.015	55.765	0.001	0.001	0.000	0.000	0.000	0.000
156	I	813	THR	0	-0.028	-0.005	58.114	-0.001	-0.001	0.000	0.000	0.000	0.000
157	I	814	LEU	0	-0.016	-0.005	61.036	0.001	0.001	0.000	0.000	0.000	0.000
158	I	815	LYS	1	0.845	0.920	61.921	-0.006	-0.006	0.000	0.000	0.000	0.000
159	I	816	GLU	-1	-0.879	-0.946	64.653	0.004	0.004	0.000	0.000	0.000	0.000
160	I	817	LYS	1	0.834	0.923	64.863	-0.003	-0.003	0.000	0.000	0.000	0.000
161	I	818	GLY	0	0.035	0.006	63.459	0.001	0.001	0.000	0.000	0.000	0.000
162	I	819	THR	0	-0.045	-0.016	58.744	-0.001	-0.001	0.000	0.000	0.000	0.000
163	I	820	THR	0	0.027	-0.005	56.343	0.001	0.001	0.000	0.000	0.000	0.000
164	I	821	THR	0	0.016	0.011	51.591	-0.001	-0.001	0.000	0.000	0.000	0.000
165	I	822	ILE	0	-0.011	0.006	51.560	0.001	0.001	0.000	0.000	0.000	0.000
166	I	823	SER	0	-0.049	-0.033	46.809	0.000	0.000	0.000	0.000	0.000	0.000
167	I	824	VAL	0	0.019	0.015	44.945	0.000	0.000	0.000	0.000	0.000	0.000
168	I	825	ILE	0	-0.021	-0.020	41.517	0.000	0.000	0.000	0.000	0.000	0.000
169	I	826	SER	0	0.025	-0.018	38.301	0.000	0.000	0.000	0.000	0.000	0.000
170	I	827	SER	0	-0.031	-0.042	37.750	0.002	0.002	0.000	0.000	0.000	0.000
171	I	828	ASP	-1	-0.780	-0.849	33.953	-0.004	-0.004	0.000	0.000	0.000	0.000
172	I	829	ASN	0	-0.044	-0.030	33.664	0.003	0.003	0.000	0.000	0.000	0.000
173	I	830	GLN	0	0.002	0.008	35.819	0.000	0.000	0.000	0.000	0.000	0.000
174	I	831	THR	0	-0.026	-0.036	38.360	0.002	0.002	0.000	0.000	0.000	0.000
175	I	832	ALA	0	0.012	0.035	41.879	-0.001	-0.001	0.000	0.000	0.000	0.000
176	I	833	THR	0	-0.051	-0.041	44.686	0.001	0.001	0.000	0.000	0.000	0.000
177	I	834	TYR	0	0.082	0.043	48.164	-0.001	-0.001	0.000	0.000	0.000	0.000
178	I	835	THR	0	-0.007	-0.017	51.695	0.001	0.001	0.000	0.000	0.000	0.000
179	I	836	ILE	0	-0.025	0.004	54.446	-0.001	-0.001	0.000	0.000	0.000	0.000
180	I	837	ALA	0	0.028	0.015	57.928	0.001	0.001	0.000	0.000	0.000	0.000
181	I	838	THR	0	0.007	-0.012	60.465	0.000	0.000	0.000	0.000	0.000	0.000
182	I	839	PRO	0	-0.056	0.006	63.704	0.000	0.000	0.000	0.000	0.000	0.000
183	I	840	ASN	0	-0.004	-0.015	66.409	0.001	0.001	0.000	0.000	0.000	0.000
184	I	841	SER	0	-0.041	-0.024	69.810	0.000	0.000	0.000	0.000	0.000	0.000
185	I	842	LEU	0	-0.045	-0.013	68.405	0.000	0.000	0.000	0.000	0.000	0.000
186	I	843	ILE	0	-0.018	-0.004	71.318	0.000	0.000	0.000	0.000	0.000	0.000
187	I	844	VAL	0	0.050	0.006	72.684	0.000	0.000	0.000	0.000	0.000	0.000
188	I	845	PRO	0	0.005	0.008	74.249	0.000	0.000	0.000	0.000	0.000	0.000
189	I	846	ASN	0	-0.056	-0.033	76.373	0.001	0.001	0.000	0.000	0.000	0.000
190	I	847	MET	0	0.013	-0.011	76.722	0.000	0.000	0.000	0.000	0.000	0.000
191	I	848	SER	0	-0.020	0.001	79.290	0.000	0.000	0.000	0.000	0.000	0.000
192	I	849	LYS	1	0.962	0.975	81.036	-0.003	-0.003	0.000	0.000	0.000	0.000
193	I	850	ARG	1	0.942	1.001	84.441	0.000	0.000	0.000	0.000	0.000	0.000
194	I	851	VAL	0	-0.011	-0.016	86.051	0.000	0.000	0.000	0.000	0.000	0.000
195	I	852	THR	0	0.039	0.025	88.557	0.000	0.000	0.000	0.000	0.000	0.000
196	I	853	TYR	0	0.067	0.037	89.196	0.000	0.000	0.000	0.000	0.000	0.000
197	I	854	ASN	0	0.028	-0.008	89.444	0.000	0.000	0.000	0.000	0.000	0.000
198	I	855	ASP	-1	-0.871	-0.932	88.585	0.002	0.002	0.000	0.000	0.000	0.000
199	I	856	ALA	0	-0.044	-0.017	85.480	0.000	0.000	0.000	0.000	0.000	0.000
200	I	857	VAL	0	0.008	0.011	85.040	0.000	0.000	0.000	0.000	0.000	0.000
201	I	858	ASN	0	-0.005	-0.010	85.788	0.000	0.000	0.000	0.000	0.000	0.000
202	I	859	THR	0	-0.037	-0.015	81.585	0.000	0.000	0.000	0.000	0.000	0.000
203	I	860	CYS	0	-0.028	-0.003	80.985	0.000	0.000	0.000	0.000	0.000	0.000
204	I	861	LYS	1	0.978	1.005	80.938	-0.003	-0.003	0.000	0.000	0.000	0.000
205	I	862	ASN	0	-0.032	-0.023	82.057	0.000	0.000	0.000	0.000	0.000	0.000
206	I	863	PHE	0	-0.037	-0.006	76.446	0.000	0.000	0.000	0.000	0.000	0.000
207	I	864	GLY	0	-0.026	-0.014	77.054	0.000	0.000	0.000	0.000	0.000	0.000
208	I	865	GLY	0	-0.013	-0.017	78.010	0.000	0.000	0.000	0.000	0.000	0.000
209	I	866	LYS	1	0.895	0.931	78.973	-0.002	-0.002	0.000	0.000	0.000	0.000
210	I	867	LEU	0	0.048	0.018	80.669	0.000	0.000	0.000	0.000	0.000	0.000
211	I	868	PRO	0	0.011	0.017	80.048	0.000	0.000	0.000	0.000	0.000	0.000
212	I	869	SER	0	0.004	-0.003	81.535	0.000	0.000	0.000	0.000	0.000	0.000
213	I	870	SER	0	0.006	-0.012	82.876	0.000	0.000	0.000	0.000	0.000	0.000
214	I	871	GLN	0	0.046	0.007	82.493	0.000	0.000	0.000	0.000	0.000	0.000
215	I	872	ASN	0	0.025	0.018	79.807	0.000	0.000	0.000	0.000	0.000	0.000
216	I	873	GLU	-1	-0.824	-0.907	77.551	0.000	0.000	0.000	0.000	0.000	0.000
217	I	874	LEU	0	0.024	0.001	77.015	0.000	0.000	0.000	0.000	0.000	0.000
218	I	875	GLU	-1	-0.934	-0.959	76.847	-0.004	-0.004	0.000	0.000	0.000	0.000
219	I	876	ASN	0	-0.034	-0.034	74.132	-0.001	-0.001	0.000	0.000	0.000	0.000
220	I	877	VAL	0	-0.010	0.010	72.406	0.000	0.000	0.000	0.000	0.000	0.000
221	I	878	PHE	0	-0.017	-0.008	72.026	0.000	0.000	0.000	0.000	0.000	0.000
222	I	879	LYS	1	0.915	0.970	71.621	0.004	0.004	0.000	0.000	0.000	0.000
223	I	880	ALA	0	-0.029	-0.002	68.133	0.000	0.000	0.000	0.000	0.000	0.000
224	I	881	TRP	0	-0.037	-0.035	63.868	0.000	0.000	0.000	0.000	0.000	0.000
225	I	882	GLY	0	0.033	0.028	69.093	0.000	0.000	0.000	0.000	0.000	0.000
226	I	883	ALA	0	-0.049	-0.031	71.421	0.000	0.000	0.000	0.000	0.000	0.000
227	I	884	ALA	0	0.077	0.018	71.617	0.000	0.000	0.000	0.000	0.000	0.000
228	I	885	ASN	0	-0.034	-0.008	71.412	0.000	0.000	0.000	0.000	0.000	0.000
229	I	886	LYS	1	0.932	0.974	68.270	0.005	0.005	0.000	0.000	0.000	0.000
230	I	887	TYR	0	-0.044	-0.036	65.112	0.000	0.000	0.000	0.000	0.000	0.000
231	I	888	GLU	-1	-0.813	-0.910	65.334	0.000	0.000	0.000	0.000	0.000	0.000
232	I	889	TYR	0	-0.027	-0.017	67.569	0.000	0.000	0.000	0.000	0.000	0.000
233	I	890	TYR	0	-0.021	-0.039	69.705	0.000	0.000	0.000	0.000	0.000	0.000
234	I	891	LYS	1	0.884	0.955	68.126	0.000	0.000	0.000	0.000	0.000	0.000
235	I	892	SER	0	-0.057	-0.025	72.397	0.000	0.000	0.000	0.000	0.000	0.000
236	I	893	SER	0	-0.006	0.008	75.665	0.000	0.000	0.000	0.000	0.000	0.000
237	I	894	GLN	0	0.033	0.004	77.033	0.000	0.000	0.000	0.000	0.000	0.000
238	I	895	THR	0	-0.133	-0.091	79.539	0.000	0.000	0.000	0.000	0.000	0.000
239	I	896	ILE	0	0.041	0.013	75.853	0.000	0.000	0.000	0.000	0.000	0.000
240	I	897	ILE	0	0.001	0.025	80.250	0.000	0.000	0.000	0.000	0.000	0.000
241	I	898	SER	0	-0.005	-0.019	81.011	0.000	0.000	0.000	0.000	0.000	0.000
242	I	899	TRP	0	-0.017	-0.011	83.408	0.000	0.000	0.000	0.000	0.000	0.000
243	I	900	VAL	0	-0.041	-0.003	83.682	0.000	0.000	0.000	0.000	0.000	0.000
244	I	901	GLN	0	-0.030	-0.029	85.645	0.000	0.000	0.000	0.000	0.000	0.000
245	I	902	GLN	0	-0.076	-0.038	87.624	0.000	0.000	0.000	0.000	0.000	0.000
246	I	903	THR	0	0.006	0.004	90.900	0.000	0.000	0.000	0.000	0.000	0.000
247	I	904	ALA	0	0.024	-0.014	92.670	0.000	0.000	0.000	0.000	0.000	0.000
248	I	905	GLN	0	-0.006	-0.018	95.929	0.000	0.000	0.000	0.000	0.000	0.000
249	I	906	ASP	-1	-0.798	-0.889	92.626	-0.001	-0.001	0.000	0.000	0.000	0.000
250	I	907	ALA	0	-0.007	-0.012	95.408	0.000	0.000	0.000	0.000	0.000	0.000
251	I	908	LYS	1	0.897	0.956	96.900	0.000	0.000	0.000	0.000	0.000	0.000
252	I	909	SER	0	0.004	0.006	99.472	0.000	0.000	0.000	0.000	0.000	0.000
253	I	910	GLY	0	-0.026	0.013	98.247	0.000	0.000	0.000	0.000	0.000	0.000
254	I	911	VAL	0	-0.055	-0.030	95.575	0.000	0.000	0.000	0.000	0.000	0.000
255	I	912	ALA	0	0.019	0.006	90.528	0.000	0.000	0.000	0.000	0.000	0.000
256	I	913	SER	0	0.021	-0.008	88.684	0.000	0.000	0.000	0.000	0.000	0.000
257	I	914	THR	0	-0.049	-0.028	85.957	0.000	0.000	0.000	0.000	0.000	0.000
258	I	915	TYR	0	0.075	0.025	77.888	0.000	0.000	0.000	0.000	0.000	0.000
259	I	916	ASP	-1	-0.713	-0.847	80.551	-0.001	-0.001	0.000	0.000	0.000	0.000
260	I	917	LEU	0	-0.008	0.007	75.497	0.000	0.000	0.000	0.000	0.000	0.000
261	I	918	VAL	0	-0.054	-0.012	75.800	0.000	0.000	0.000	0.000	0.000	0.000
262	I	919	LYS	1	0.913	0.940	77.398	0.002	0.002	0.000	0.000	0.000	0.000
263	I	920	GLN	0	0.005	0.018	78.149	0.000	0.000	0.000	0.000	0.000	0.000
264	I	921	ASN	0	-0.031	-0.024	80.502	0.000	0.000	0.000	0.000	0.000	0.000
265	I	922	PRO	0	0.010	0.015	83.420	0.000	0.000	0.000	0.000	0.000	0.000
266	I	923	LEU	0	-0.009	0.009	85.756	0.000	0.000	0.000	0.000	0.000	0.000
267	I	924	ASN	0	0.062	0.028	89.211	0.000	0.000	0.000	0.000	0.000	0.000
268	I	925	ASN	0	-0.016	-0.008	92.133	0.000	0.000	0.000	0.000	0.000	0.000
269	I	926	ILE	0	0.016	0.032	90.702	0.000	0.000	0.000	0.000	0.000	0.000
270	I	927	LYS	1	0.979	0.988	93.962	0.000	0.000	0.000	0.000	0.000	0.000
271	I	928	ALA	0	0.073	0.023	93.574	0.000	0.000	0.000	0.000	0.000	0.000
272	I	929	SER	0	-0.045	-0.030	93.984	0.000	0.000	0.000	0.000	0.000	0.000
273	I	930	GLU	-1	-0.850	-0.923	94.922	0.000	0.000	0.000	0.000	0.000	0.000
274	I	931	SER	0	-0.011	-0.004	90.179	0.000	0.000	0.000	0.000	0.000	0.000
275	I	932	ASN	0	-0.049	-0.036	90.663	0.000	0.000	0.000	0.000	0.000	0.000
276	I	933	ALA	0	-0.032	-0.013	86.003	0.000	0.000	0.000	0.000	0.000	0.000
277	I	934	TYR	0	0.011	0.005	81.830	0.000	0.000	0.000	0.000	0.000	0.000
278	I	935	ALA	0	0.025	0.017	82.823	0.000	0.000	0.000	0.000	0.000	0.000
279	I	936	THR	0	0.003	0.001	77.469	0.000	0.000	0.000	0.000	0.000	0.000
280	I	937	CYS	0	-0.056	-0.007	77.828	0.000	0.000	0.000	0.000	0.000	0.000
281	I	938	VAL	0	-0.009	0.017	75.708	0.000	0.000	0.000	0.000	0.000	0.000
282	I	939	LYS	0	0.169	0.074	72.559	-0.001	-0.001	0.000	0.000	0.000	0.000

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