FMO DATABASE

FMODB ID: G5371

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3078871.152968
FMO2-HF: Nuclear repulsion	2974068.05041
FMO2-HF: Total energy	-104803.102558
FMO2-MP2: Total energy	-105112.18058

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.
-8.11	-2.08	6.939	-5.426	-7.545	-0.006

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 : -0.010 / q_NPA : -0.020

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	0.024	0.030	3.806	-0.125	2.681	-0.043	-1.643	-1.120	-0.001
4	I	661	THR	0	0.000	-0.005	6.389	-0.063	-0.063	0.000	0.000	0.000	0.000
5	I	662	GLU	-1	-0.882	-0.930	9.024	0.270	0.270	0.000	0.000	0.000	0.000
6	I	663	ILE	0	0.004	-0.001	10.975	-0.001	-0.001	0.000	0.000	0.000	0.000
7	I	664	LYS	1	0.834	0.917	13.438	-0.277	-0.277	0.000	0.000	0.000	0.000
8	I	665	ALA	0	0.046	0.023	16.881	-0.012	-0.012	0.000	0.000	0.000	0.000
9	I	666	ASP	-1	-0.866	-0.937	19.862	0.041	0.041	0.000	0.000	0.000	0.000
10	I	667	LYS	1	0.853	0.943	22.429	-0.008	-0.008	0.000	0.000	0.000	0.000
11	I	668	THR	0	0.048	0.011	24.186	-0.004	-0.004	0.000	0.000	0.000	0.000
12	I	669	THR	0	-0.061	-0.027	26.036	-0.007	-0.007	0.000	0.000	0.000	0.000
13	I	670	ALA	0	0.038	0.029	28.046	0.006	0.006	0.000	0.000	0.000	0.000
14	I	671	VAL	0	-0.001	-0.007	30.048	-0.005	-0.005	0.000	0.000	0.000	0.000
15	I	672	ALA	0	-0.031	-0.007	31.665	-0.002	-0.002	0.000	0.000	0.000	0.000
16	I	673	ASN	0	0.032	0.003	32.808	-0.003	-0.003	0.000	0.000	0.000	0.000
17	I	674	GLY	0	-0.030	-0.012	30.599	0.000	0.000	0.000	0.000	0.000	0.000
18	I	675	GLN	0	-0.079	-0.048	30.414	0.002	0.002	0.000	0.000	0.000	0.000
19	I	676	ASP	-1	-0.833	-0.899	29.448	0.002	0.002	0.000	0.000	0.000	0.000
20	I	677	ALA	0	0.000	-0.008	24.785	-0.007	-0.007	0.000	0.000	0.000	0.000
21	I	678	ILE	0	-0.021	0.005	21.783	0.010	0.010	0.000	0.000	0.000	0.000
22	I	679	THR	0	0.001	-0.021	18.872	-0.011	-0.011	0.000	0.000	0.000	0.000
23	I	680	TYR	0	0.012	-0.002	15.891	0.013	0.013	0.000	0.000	0.000	0.000
24	I	681	THR	0	-0.052	-0.031	13.798	0.004	0.004	0.000	0.000	0.000	0.000
25	I	682	VAL	0	0.018	0.010	9.170	0.000	0.000	0.000	0.000	0.000	0.000
26	I	683	LYS	1	0.919	0.958	8.755	-0.891	-0.891	0.000	0.000	0.000	0.000
27	I	684	VAL	0	-0.015	-0.002	2.449	-0.664	-0.622	1.976	-0.787	-1.232	0.005
28	I	685	MET	0	-0.044	-0.002	4.703	-0.143	0.121	-0.001	-0.061	-0.202	0.000
29	I	686	LYS	1	1.001	0.987	2.519	-2.742	-0.502	2.189	-1.863	-2.566	-0.015
30	I	687	GLY	0	0.001	0.010	3.300	-0.648	-0.780	0.056	0.226	-0.150	0.000
31	I	688	ASP	-1	-0.859	-0.936	6.582	0.963	0.963	0.000	0.000	0.000	0.000
32	I	689	LYS	1	0.861	0.925	7.252	-1.094	-1.094	0.000	0.000	0.000	0.000
33	I	690	PRO	0	0.044	0.019	6.132	0.841	0.841	0.000	0.000	0.000	0.000
34	I	691	VAL	0	-0.012	-0.012	2.198	-0.867	-0.697	2.754	-1.140	-1.784	0.006
35	I	692	SER	0	0.021	0.037	5.297	-0.456	-0.448	-0.001	0.000	-0.007	0.000
36	I	693	ASN	0	-0.064	-0.032	7.504	-0.162	-0.162	0.000	0.000	0.000	0.000
37	I	694	GLN	0	-0.006	0.009	3.489	-1.082	-0.698	0.005	-0.100	-0.289	-0.001
38	I	695	GLU	-1	-0.847	-0.892	6.544	-0.321	-0.321	0.000	0.000	0.000	0.000
39	I	696	VAL	0	-0.021	-0.013	6.577	-0.353	-0.353	0.000	0.000	0.000	0.000
40	I	697	THR	0	-0.019	-0.016	8.928	0.150	0.150	0.000	0.000	0.000	0.000
41	I	698	PHE	0	-0.004	-0.027	11.831	-0.041	-0.041	0.000	0.000	0.000	0.000
42	I	699	THR	0	0.019	0.007	14.639	0.020	0.020	0.000	0.000	0.000	0.000
43	I	700	THR	0	-0.010	-0.021	17.785	0.011	0.011	0.000	0.000	0.000	0.000
44	I	701	THR	0	0.018	0.028	20.803	-0.002	-0.002	0.000	0.000	0.000	0.000
45	I	702	LEU	0	0.011	0.002	23.787	0.007	0.007	0.000	0.000	0.000	0.000
46	I	703	GLY	0	0.045	0.033	24.899	0.003	0.003	0.000	0.000	0.000	0.000
47	I	704	LYS	1	0.889	0.933	24.658	0.063	0.063	0.000	0.000	0.000	0.000
48	I	705	LEU	0	0.024	0.016	17.913	0.010	0.010	0.000	0.000	0.000	0.000
49	I	706	SER	0	-0.027	-0.007	19.463	-0.002	-0.002	0.000	0.000	0.000	0.000
50	I	707	ASN	0	-0.004	-0.006	17.544	0.001	0.001	0.000	0.000	0.000	0.000
51	I	708	SER	0	0.014	0.008	17.130	0.000	0.000	0.000	0.000	0.000	0.000
52	I	709	THR	0	-0.018	0.000	13.308	-0.047	-0.047	0.000	0.000	0.000	0.000
53	I	710	GLU	-1	-0.846	-0.916	12.088	-0.026	-0.026	0.000	0.000	0.000	0.000
54	I	711	LYS	1	0.878	0.930	9.974	0.215	0.215	0.000	0.000	0.000	0.000
55	I	712	THR	0	-0.060	-0.055	6.518	-0.068	-0.068	0.000	0.000	0.000	0.000
56	I	713	ASP	-1	-0.839	-0.912	9.522	0.262	0.262	0.000	0.000	0.000	0.000
57	I	714	THR	0	-0.037	-0.037	10.367	0.126	0.126	0.000	0.000	0.000	0.000
58	I	715	ASN	0	-0.026	-0.028	11.901	0.092	0.092	0.000	0.000	0.000	0.000
59	I	716	GLY	0	0.016	0.004	7.965	0.142	0.142	0.000	0.000	0.000	0.000
60	I	717	TYR	0	-0.045	-0.018	8.339	0.106	0.106	0.000	0.000	0.000	0.000
61	I	718	ALA	0	0.115	0.069	9.864	-0.050	-0.050	0.000	0.000	0.000	0.000
62	I	719	LYS	1	0.868	0.928	11.570	-0.126	-0.126	0.000	0.000	0.000	0.000
63	I	720	VAL	0	0.063	0.057	14.921	-0.019	-0.019	0.000	0.000	0.000	0.000
64	I	721	THR	0	-0.017	-0.018	17.381	0.013	0.013	0.000	0.000	0.000	0.000
65	I	722	LEU	0	-0.028	0.013	20.907	-0.017	-0.017	0.000	0.000	0.000	0.000
66	I	723	THR	0	0.031	0.030	22.923	0.012	0.012	0.000	0.000	0.000	0.000
67	I	724	SER	0	0.055	0.001	26.636	-0.013	-0.013	0.000	0.000	0.000	0.000
68	I	725	THR	0	-0.004	0.003	29.263	0.005	0.005	0.000	0.000	0.000	0.000
69	I	726	THR	0	-0.012	0.002	31.897	0.002	0.002	0.000	0.000	0.000	0.000
70	I	727	PRO	0	-0.025	-0.006	31.725	-0.002	-0.002	0.000	0.000	0.000	0.000
71	I	728	GLY	0	0.006	0.000	31.318	-0.004	-0.004	0.000	0.000	0.000	0.000
72	I	729	LYS	1	0.842	0.915	27.387	0.048	0.048	0.000	0.000	0.000	0.000
73	I	730	SER	0	-0.034	-0.031	24.087	-0.011	-0.011	0.000	0.000	0.000	0.000
74	I	731	LEU	0	0.025	0.002	20.033	0.005	0.005	0.000	0.000	0.000	0.000
75	I	732	VAL	0	0.008	0.012	16.152	-0.019	-0.019	0.000	0.000	0.000	0.000
76	I	733	SER	0	-0.029	-0.015	15.075	0.008	0.008	0.000	0.000	0.000	0.000
77	I	734	ALA	0	0.020	0.017	10.769	0.022	0.022	0.000	0.000	0.000	0.000
78	I	735	ARG	1	0.866	0.906	8.942	0.605	0.605	0.000	0.000	0.000	0.000
79	I	736	VAL	0	0.003	0.002	3.691	0.013	0.261	0.004	-0.058	-0.195	0.000
80	I	737	SER	0	-0.035	-0.046	6.126	0.091	0.091	0.000	0.000	0.000	0.000
81	I	738	ASP	-1	-0.911	-0.950	6.236	-1.907	-1.907	0.000	0.000	0.000	0.000
82	I	739	VAL	0	-0.027	-0.011	5.510	0.125	0.125	0.000	0.000	0.000	0.000
83	I	740	ALA	0	-0.029	-0.022	8.525	0.089	0.089	0.000	0.000	0.000	0.000
84	I	741	VAL	0	-0.006	-0.012	9.617	0.127	0.127	0.000	0.000	0.000	0.000
85	I	742	ASP	-1	-0.876	-0.890	10.418	-0.618	-0.618	0.000	0.000	0.000	0.000
86	I	743	VAL	0	-0.008	-0.007	10.048	0.045	0.045	0.000	0.000	0.000	0.000
87	I	744	LYS	1	0.877	0.928	12.630	0.330	0.330	0.000	0.000	0.000	0.000
88	I	745	ALA	0	0.019	0.015	15.756	0.024	0.024	0.000	0.000	0.000	0.000
89	I	746	PRO	0	-0.009	-0.013	16.801	-0.005	-0.005	0.000	0.000	0.000	0.000
90	I	747	GLU	-1	-0.906	-0.959	20.131	-0.074	-0.074	0.000	0.000	0.000	0.000
91	I	748	VAL	0	-0.037	-0.005	22.451	0.016	0.016	0.000	0.000	0.000	0.000
92	I	749	GLU	-1	-0.880	-0.927	25.154	-0.042	-0.042	0.000	0.000	0.000	0.000
93	I	750	PHE	0	0.013	0.011	25.536	0.006	0.006	0.000	0.000	0.000	0.000
94	I	751	PHE	0	0.033	0.002	30.508	-0.003	-0.003	0.000	0.000	0.000	0.000
95	I	752	THR	0	0.025	0.007	34.260	0.000	0.000	0.000	0.000	0.000	0.000
96	I	753	THR	0	0.040	0.023	37.185	0.002	0.002	0.000	0.000	0.000	0.000
97	I	754	LEU	0	-0.055	0.001	38.864	-0.001	-0.001	0.000	0.000	0.000	0.000
98	I	755	THR	0	-0.015	-0.018	41.296	0.001	0.001	0.000	0.000	0.000	0.000
99	I	756	ILE	0	-0.020	-0.013	44.794	0.000	0.000	0.000	0.000	0.000	0.000
100	I	757	ASP	-1	-0.853	-0.902	48.408	-0.013	-0.013	0.000	0.000	0.000	0.000
101	I	758	ASP	-1	-0.946	-1.003	50.709	-0.007	-0.007	0.000	0.000	0.000	0.000
102	I	759	GLY	0	-0.032	-0.001	53.168	0.001	0.001	0.000	0.000	0.000	0.000
103	I	760	ASN	0	-0.129	-0.084	53.530	0.000	0.000	0.000	0.000	0.000	0.000
104	I	761	ILE	0	0.005	0.010	55.652	0.000	0.000	0.000	0.000	0.000	0.000
105	I	762	GLU	-1	-0.818	-0.892	57.309	-0.009	-0.009	0.000	0.000	0.000	0.000
106	I	763	ILE	0	0.001	0.010	59.439	0.001	0.001	0.000	0.000	0.000	0.000
107	I	764	VAL	0	-0.001	0.003	60.701	-0.001	-0.001	0.000	0.000	0.000	0.000
108	I	765	GLY	0	0.017	0.016	63.002	0.000	0.000	0.000	0.000	0.000	0.000
109	I	766	THR	0	-0.019	-0.024	65.900	0.000	0.000	0.000	0.000	0.000	0.000
110	I	767	GLY	0	0.023	0.025	62.369	-0.001	-0.001	0.000	0.000	0.000	0.000
111	I	768	VAL	0	-0.016	-0.014	61.987	-0.001	-0.001	0.000	0.000	0.000	0.000
112	I	769	LYS	1	0.864	0.925	56.998	0.011	0.011	0.000	0.000	0.000	0.000
113	I	770	GLY	0	0.039	0.023	59.689	0.000	0.000	0.000	0.000	0.000	0.000
114	I	771	LYS	1	0.976	0.995	58.062	0.007	0.007	0.000	0.000	0.000	0.000
115	I	772	LEU	0	0.018	0.016	59.392	0.000	0.000	0.000	0.000	0.000	0.000
116	I	773	PRO	0	0.028	0.018	61.199	0.000	0.000	0.000	0.000	0.000	0.000
117	I	774	THR	0	0.018	0.006	64.529	0.001	0.001	0.000	0.000	0.000	0.000
118	I	775	VAL	0	0.012	0.008	66.478	0.001	0.001	0.000	0.000	0.000	0.000
119	I	776	TRP	0	0.007	-0.001	62.287	0.000	0.000	0.000	0.000	0.000	0.000
120	I	777	LEU	0	0.032	0.034	68.331	0.000	0.000	0.000	0.000	0.000	0.000
121	I	778	GLN	0	-0.027	-0.031	68.255	0.000	0.000	0.000	0.000	0.000	0.000
122	I	779	TYR	0	-0.006	0.001	66.010	0.000	0.000	0.000	0.000	0.000	0.000
123	I	780	GLY	0	0.000	0.033	66.370	0.000	0.000	0.000	0.000	0.000	0.000
124	I	781	GLN	0	-0.031	-0.040	61.812	0.000	0.000	0.000	0.000	0.000	0.000
125	I	782	VAL	0	0.036	0.008	58.354	-0.001	-0.001	0.000	0.000	0.000	0.000
126	I	783	ASN	0	-0.044	-0.033	56.012	0.001	0.001	0.000	0.000	0.000	0.000
127	I	784	LEU	0	0.007	0.013	52.500	-0.001	-0.001	0.000	0.000	0.000	0.000
128	I	785	LYS	1	0.915	0.956	50.713	0.009	0.009	0.000	0.000	0.000	0.000
129	I	786	ALA	0	0.020	0.016	45.830	0.000	0.000	0.000	0.000	0.000	0.000
130	I	787	SER	0	-0.016	-0.004	44.732	-0.002	-0.002	0.000	0.000	0.000	0.000
131	I	788	GLY	0	0.054	0.033	40.481	0.001	0.001	0.000	0.000	0.000	0.000
132	I	789	GLY	0	0.022	0.010	37.501	0.002	0.002	0.000	0.000	0.000	0.000
133	I	790	ASN	0	-0.022	-0.038	35.590	-0.002	-0.002	0.000	0.000	0.000	0.000
134	I	791	GLY	0	-0.006	0.004	37.807	-0.001	-0.001	0.000	0.000	0.000	0.000
135	I	792	LYS	1	0.919	0.981	40.217	0.001	0.001	0.000	0.000	0.000	0.000
136	I	793	TYR	0	-0.031	-0.049	41.865	0.002	0.002	0.000	0.000	0.000	0.000
137	I	794	THR	0	-0.040	-0.010	44.558	0.001	0.001	0.000	0.000	0.000	0.000
138	I	795	TRP	0	0.009	0.005	46.294	0.001	0.001	0.000	0.000	0.000	0.000
139	I	796	ARG	1	0.963	0.983	44.386	-0.008	-0.008	0.000	0.000	0.000	0.000
140	I	797	SER	0	0.000	-0.026	50.830	-0.001	-0.001	0.000	0.000	0.000	0.000
141	I	798	ALA	0	-0.004	0.007	52.275	0.001	0.001	0.000	0.000	0.000	0.000
142	I	799	ASN	0	0.044	0.007	53.528	0.001	0.001	0.000	0.000	0.000	0.000
143	I	800	PRO	0	0.053	0.013	56.037	-0.001	-0.001	0.000	0.000	0.000	0.000
144	I	801	ALA	0	-0.001	0.019	58.682	-0.001	-0.001	0.000	0.000	0.000	0.000
145	I	802	ILE	0	-0.033	0.010	60.214	0.000	0.000	0.000	0.000	0.000	0.000
146	I	803	ALA	0	0.076	0.026	58.868	-0.001	-0.001	0.000	0.000	0.000	0.000
147	I	804	SER	0	-0.015	0.018	57.670	0.001	0.001	0.000	0.000	0.000	0.000
148	I	805	VAL	0	-0.028	-0.018	52.887	-0.001	-0.001	0.000	0.000	0.000	0.000
149	I	806	ASP	-1	-0.811	-0.861	54.419	0.001	0.001	0.000	0.000	0.000	0.000
150	I	807	ALA	0	0.021	-0.002	50.087	-0.001	-0.001	0.000	0.000	0.000	0.000
151	I	808	SER	0	0.024	0.018	49.466	0.000	0.000	0.000	0.000	0.000	0.000
152	I	809	SER	0	-0.054	-0.065	50.115	-0.001	-0.001	0.000	0.000	0.000	0.000
153	I	810	GLY	0	0.027	0.021	52.173	-0.001	-0.001	0.000	0.000	0.000	0.000
154	I	811	GLN	0	-0.068	-0.037	52.748	0.000	0.000	0.000	0.000	0.000	0.000
155	I	812	VAL	0	-0.005	-0.014	55.735	0.001	0.001	0.000	0.000	0.000	0.000
156	I	813	THR	0	-0.031	-0.011	58.097	-0.001	-0.001	0.000	0.000	0.000	0.000
157	I	814	LEU	0	-0.009	-0.002	60.947	0.001	0.001	0.000	0.000	0.000	0.000
158	I	815	LYS	1	0.857	0.917	62.026	-0.005	-0.005	0.000	0.000	0.000	0.000
159	I	816	GLU	-1	-0.834	-0.934	64.638	0.004	0.004	0.000	0.000	0.000	0.000
160	I	817	LYS	1	0.798	0.897	64.846	-0.002	-0.002	0.000	0.000	0.000	0.000
161	I	818	GLY	0	0.026	0.006	63.441	0.001	0.001	0.000	0.000	0.000	0.000
162	I	819	THR	0	-0.049	-0.030	58.779	-0.001	-0.001	0.000	0.000	0.000	0.000
163	I	820	THR	0	0.020	-0.002	56.406	0.001	0.001	0.000	0.000	0.000	0.000
164	I	821	THR	0	0.004	0.004	51.264	-0.001	-0.001	0.000	0.000	0.000	0.000
165	I	822	ILE	0	0.002	0.011	51.636	0.001	0.001	0.000	0.000	0.000	0.000
166	I	823	SER	0	-0.045	-0.031	46.819	0.000	0.000	0.000	0.000	0.000	0.000
167	I	824	VAL	0	0.005	0.009	45.044	0.000	0.000	0.000	0.000	0.000	0.000
168	I	825	ILE	0	-0.001	-0.012	41.519	0.000	0.000	0.000	0.000	0.000	0.000
169	I	826	SER	0	0.016	-0.022	38.404	0.000	0.000	0.000	0.000	0.000	0.000
170	I	827	SER	0	-0.038	-0.028	37.839	0.002	0.002	0.000	0.000	0.000	0.000
171	I	828	ASP	-1	-0.762	-0.832	34.073	-0.007	-0.007	0.000	0.000	0.000	0.000
172	I	829	ASN	0	-0.052	-0.030	33.993	0.002	0.002	0.000	0.000	0.000	0.000
173	I	830	GLN	0	0.027	0.015	35.802	0.000	0.000	0.000	0.000	0.000	0.000
174	I	831	THR	0	-0.042	-0.045	38.343	0.002	0.002	0.000	0.000	0.000	0.000
175	I	832	ALA	0	0.022	0.039	41.863	-0.001	-0.001	0.000	0.000	0.000	0.000
176	I	833	THR	0	-0.025	-0.030	44.671	0.001	0.001	0.000	0.000	0.000	0.000
177	I	834	TYR	0	0.058	0.029	48.148	-0.001	-0.001	0.000	0.000	0.000	0.000
178	I	835	THR	0	-0.013	-0.010	51.680	0.001	0.001	0.000	0.000	0.000	0.000
179	I	836	ILE	0	-0.014	0.008	54.431	-0.001	-0.001	0.000	0.000	0.000	0.000
180	I	837	ALA	0	0.041	0.026	57.913	0.001	0.001	0.000	0.000	0.000	0.000
181	I	838	THR	0	0.006	-0.008	60.450	0.000	0.000	0.000	0.000	0.000	0.000
182	I	839	PRO	0	-0.040	0.016	63.689	0.000	0.000	0.000	0.000	0.000	0.000
183	I	840	ASN	0	0.021	-0.003	66.394	0.001	0.001	0.000	0.000	0.000	0.000
184	I	841	SER	0	-0.010	-0.015	69.795	0.000	0.000	0.000	0.000	0.000	0.000
185	I	842	LEU	0	-0.062	-0.007	68.260	0.000	0.000	0.000	0.000	0.000	0.000
186	I	843	ILE	0	-0.015	-0.007	71.302	0.000	0.000	0.000	0.000	0.000	0.000
187	I	844	VAL	0	0.056	0.012	72.630	0.000	0.000	0.000	0.000	0.000	0.000
188	I	845	PRO	0	0.022	0.017	74.245	0.000	0.000	0.000	0.000	0.000	0.000
189	I	846	ASN	0	-0.054	-0.019	76.355	0.001	0.001	0.000	0.000	0.000	0.000
190	I	847	MET	0	0.007	-0.011	76.686	0.000	0.000	0.000	0.000	0.000	0.000
191	I	848	SER	0	-0.004	0.008	79.273	0.000	0.000	0.000	0.000	0.000	0.000
192	I	849	LYS	1	0.965	0.981	81.018	-0.002	-0.002	0.000	0.000	0.000	0.000
193	I	850	ARG	1	0.934	0.998	84.423	0.001	0.001	0.000	0.000	0.000	0.000
194	I	851	VAL	0	-0.042	-0.034	85.986	0.000	0.000	0.000	0.000	0.000	0.000
195	I	852	THR	0	0.013	-0.011	88.539	0.000	0.000	0.000	0.000	0.000	0.000
196	I	853	TYR	0	0.066	0.033	88.840	0.000	0.000	0.000	0.000	0.000	0.000
197	I	854	ASN	0	0.029	-0.004	89.427	0.000	0.000	0.000	0.000	0.000	0.000
198	I	855	ASP	-1	-0.830	-0.887	88.605	0.002	0.002	0.000	0.000	0.000	0.000
199	I	856	ALA	0	-0.020	0.000	85.451	0.000	0.000	0.000	0.000	0.000	0.000
200	I	857	VAL	0	0.030	0.025	85.022	0.000	0.000	0.000	0.000	0.000	0.000
201	I	858	ASN	0	-0.032	-0.021	85.771	0.000	0.000	0.000	0.000	0.000	0.000
202	I	859	THR	0	-0.028	-0.019	81.558	0.000	0.000	0.000	0.000	0.000	0.000
203	I	860	CYS	0	-0.042	-0.028	80.972	0.000	0.000	0.000	0.000	0.000	0.000
204	I	861	LYS	1	0.982	1.000	80.921	-0.003	-0.003	0.000	0.000	0.000	0.000
205	I	862	ASN	0	-0.012	-0.011	82.040	0.000	0.000	0.000	0.000	0.000	0.000
206	I	863	PHE	0	-0.021	0.004	76.690	0.000	0.000	0.000	0.000	0.000	0.000
207	I	864	GLY	0	0.002	0.003	77.038	0.000	0.000	0.000	0.000	0.000	0.000
208	I	865	GLY	0	-0.036	-0.027	77.993	0.000	0.000	0.000	0.000	0.000	0.000
209	I	866	LYS	1	0.916	0.947	78.957	-0.002	-0.002	0.000	0.000	0.000	0.000
210	I	867	LEU	0	0.043	0.022	80.653	0.000	0.000	0.000	0.000	0.000	0.000
211	I	868	PRO	0	-0.005	0.010	80.373	0.000	0.000	0.000	0.000	0.000	0.000
212	I	869	SER	0	-0.015	-0.036	81.349	0.000	0.000	0.000	0.000	0.000	0.000
213	I	870	SER	0	0.014	-0.007	82.855	0.000	0.000	0.000	0.000	0.000	0.000
214	I	871	GLN	0	0.019	-0.008	82.478	0.000	0.000	0.000	0.000	0.000	0.000
215	I	872	ASN	0	0.020	0.013	79.715	0.000	0.000	0.000	0.000	0.000	0.000
216	I	873	GLU	-1	-0.814	-0.871	77.596	-0.001	-0.001	0.000	0.000	0.000	0.000
217	I	874	LEU	0	0.024	-0.002	76.999	0.000	0.000	0.000	0.000	0.000	0.000
218	I	875	GLU	-1	-0.842	-0.904	76.832	-0.004	-0.004	0.000	0.000	0.000	0.000
219	I	876	ASN	0	-0.035	-0.038	74.170	-0.001	-0.001	0.000	0.000	0.000	0.000
220	I	877	VAL	0	-0.024	0.005	72.282	0.000	0.000	0.000	0.000	0.000	0.000
221	I	878	PHE	0	-0.007	-0.007	72.010	0.000	0.000	0.000	0.000	0.000	0.000
222	I	879	LYS	1	0.848	0.925	72.102	0.004	0.004	0.000	0.000	0.000	0.000
223	I	880	ALA	0	-0.024	0.003	68.183	0.000	0.000	0.000	0.000	0.000	0.000
224	I	881	TRP	0	-0.039	-0.036	63.740	0.000	0.000	0.000	0.000	0.000	0.000
225	I	882	GLY	0	0.023	0.030	69.077	0.000	0.000	0.000	0.000	0.000	0.000
226	I	883	ALA	0	-0.035	-0.024	71.405	0.000	0.000	0.000	0.000	0.000	0.000
227	I	884	ALA	0	0.068	0.011	71.601	0.000	0.000	0.000	0.000	0.000	0.000
228	I	885	ASN	0	-0.045	-0.024	71.395	0.000	0.000	0.000	0.000	0.000	0.000
229	I	886	LYS	1	0.896	0.960	68.229	0.006	0.006	0.000	0.000	0.000	0.000
230	I	887	TYR	0	-0.049	-0.047	65.105	0.000	0.000	0.000	0.000	0.000	0.000
231	I	888	GLU	-1	-0.760	-0.869	65.243	0.000	0.000	0.000	0.000	0.000	0.000
232	I	889	TYR	0	-0.032	-0.020	67.551	0.000	0.000	0.000	0.000	0.000	0.000
233	I	890	TYR	0	-0.017	-0.040	69.687	0.000	0.000	0.000	0.000	0.000	0.000
234	I	891	LYS	1	0.842	0.917	67.746	0.000	0.000	0.000	0.000	0.000	0.000
235	I	892	SER	0	-0.030	-0.007	72.379	0.000	0.000	0.000	0.000	0.000	0.000
236	I	893	SER	0	-0.022	-0.001	75.647	0.000	0.000	0.000	0.000	0.000	0.000
237	I	894	GLN	0	0.029	0.005	77.016	0.000	0.000	0.000	0.000	0.000	0.000
238	I	895	THR	0	-0.128	-0.099	79.522	0.000	0.000	0.000	0.000	0.000	0.000
239	I	896	ILE	0	0.028	0.008	75.966	0.000	0.000	0.000	0.000	0.000	0.000
240	I	897	ILE	0	0.014	0.023	80.233	0.000	0.000	0.000	0.000	0.000	0.000
241	I	898	SER	0	-0.007	-0.004	81.000	0.000	0.000	0.000	0.000	0.000	0.000
242	I	899	TRP	0	-0.016	-0.006	83.392	0.000	0.000	0.000	0.000	0.000	0.000
243	I	900	VAL	0	-0.049	-0.020	83.574	0.000	0.000	0.000	0.000	0.000	0.000
244	I	901	GLN	0	-0.040	-0.024	85.630	0.000	0.000	0.000	0.000	0.000	0.000
245	I	902	GLN	0	-0.067	-0.036	87.609	0.000	0.000	0.000	0.000	0.000	0.000
246	I	903	THR	0	-0.013	-0.034	90.829	0.000	0.000	0.000	0.000	0.000	0.000
247	I	904	ALA	0	0.029	-0.010	92.655	0.000	0.000	0.000	0.000	0.000	0.000
248	I	905	GLN	0	0.023	-0.003	95.913	0.000	0.000	0.000	0.000	0.000	0.000
249	I	906	ASP	-1	-0.816	-0.871	92.989	-0.001	-0.001	0.000	0.000	0.000	0.000
250	I	907	ALA	0	0.006	-0.007	95.327	0.000	0.000	0.000	0.000	0.000	0.000
251	I	908	LYS	1	0.909	0.965	96.884	0.001	0.001	0.000	0.000	0.000	0.000
252	I	909	SER	0	-0.017	-0.009	99.420	0.000	0.000	0.000	0.000	0.000	0.000
253	I	910	GLY	0	-0.018	0.017	98.230	0.000	0.000	0.000	0.000	0.000	0.000
254	I	911	VAL	0	-0.060	-0.030	95.706	0.000	0.000	0.000	0.000	0.000	0.000
255	I	912	ALA	0	0.032	0.015	90.552	0.000	0.000	0.000	0.000	0.000	0.000
256	I	913	SER	0	0.014	-0.003	88.780	0.000	0.000	0.000	0.000	0.000	0.000
257	I	914	THR	0	-0.015	-0.020	85.941	0.000	0.000	0.000	0.000	0.000	0.000
258	I	915	TYR	0	0.038	0.012	77.987	0.000	0.000	0.000	0.000	0.000	0.000
259	I	916	ASP	-1	-0.713	-0.839	80.455	-0.002	-0.002	0.000	0.000	0.000	0.000
260	I	917	LEU	0	-0.010	0.003	75.465	0.000	0.000	0.000	0.000	0.000	0.000
261	I	918	VAL	0	-0.054	-0.013	75.725	0.000	0.000	0.000	0.000	0.000	0.000
262	I	919	LYS	1	0.936	0.954	77.382	0.002	0.002	0.000	0.000	0.000	0.000
263	I	920	GLN	0	-0.006	0.011	78.030	0.000	0.000	0.000	0.000	0.000	0.000
264	I	921	ASN	0	-0.049	-0.025	80.487	0.000	0.000	0.000	0.000	0.000	0.000
265	I	922	PRO	0	0.020	0.016	83.362	0.000	0.000	0.000	0.000	0.000	0.000
266	I	923	LEU	0	-0.027	0.004	85.741	0.000	0.000	0.000	0.000	0.000	0.000
267	I	924	ASN	0	0.076	0.027	89.195	0.000	0.000	0.000	0.000	0.000	0.000
268	I	925	ASN	0	0.005	0.005	92.117	0.000	0.000	0.000	0.000	0.000	0.000
269	I	926	ILE	0	0.019	0.033	90.601	0.000	0.000	0.000	0.000	0.000	0.000
270	I	927	LYS	1	0.968	0.980	93.945	0.000	0.000	0.000	0.000	0.000	0.000
271	I	928	ALA	0	0.064	0.020	93.552	0.000	0.000	0.000	0.000	0.000	0.000
272	I	929	SER	0	-0.017	-0.013	93.966	0.000	0.000	0.000	0.000	0.000	0.000
273	I	930	GLU	-1	-0.851	-0.916	94.955	0.000	0.000	0.000	0.000	0.000	0.000
274	I	931	SER	0	-0.009	-0.009	90.157	0.000	0.000	0.000	0.000	0.000	0.000
275	I	932	ASN	0	-0.048	-0.039	90.645	0.000	0.000	0.000	0.000	0.000	0.000
276	I	933	ALA	0	-0.033	-0.012	86.002	0.000	0.000	0.000	0.000	0.000	0.000
277	I	934	TYR	0	0.013	0.007	81.817	0.000	0.000	0.000	0.000	0.000	0.000
278	I	935	ALA	0	0.019	0.014	82.828	0.000	0.000	0.000	0.000	0.000	0.000
279	I	936	THR	0	0.004	-0.017	77.413	0.000	0.000	0.000	0.000	0.000	0.000
280	I	937	CYS	0	-0.065	0.002	77.724	0.000	0.000	0.000	0.000	0.000	0.000
281	I	938	VAL	0	0.030	0.031	75.597	0.000	0.000	0.000	0.000	0.000	0.000
282	I	939	LYS	1	0.946	0.967	72.768	-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)