FMO DATABASE

FMODB ID: 89YKY

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	OptAll
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	-3078466.10277
FMO2-HF: Nuclear repulsion	2973662.430859
FMO2-HF: Total energy	-104803.671911
FMO2-MP2: Total energy	-105112.696906

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.
-10.972	-3.766	5.522	-5.126	-7.599	-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 : 0.006 / q_NPA : -0.012

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	0.016	0.020	3.877	0.883	2.825	-0.023	-1.135	-0.784	0.001
4	I	661	THR	0	-0.010	-0.012	6.376	-0.102	-0.102	0.000	0.000	0.000	0.000
5	I	662	GLU	-1	-0.864	-0.907	9.079	0.286	0.286	0.000	0.000	0.000	0.000
6	I	663	ILE	0	-0.018	-0.009	11.209	-0.001	-0.001	0.000	0.000	0.000	0.000
7	I	664	LYS	1	0.836	0.903	13.791	-0.276	-0.276	0.000	0.000	0.000	0.000
8	I	665	ALA	0	0.037	0.012	17.259	-0.011	-0.011	0.000	0.000	0.000	0.000
9	I	666	ASP	-1	-0.844	-0.922	20.124	0.056	0.056	0.000	0.000	0.000	0.000
10	I	667	LYS	1	0.821	0.924	23.064	-0.023	-0.023	0.000	0.000	0.000	0.000
11	I	668	THR	0	0.039	0.013	24.564	-0.003	-0.003	0.000	0.000	0.000	0.000
12	I	669	THR	0	-0.046	-0.028	26.266	-0.008	-0.008	0.000	0.000	0.000	0.000
13	I	670	ALA	0	0.028	0.026	28.110	0.006	0.006	0.000	0.000	0.000	0.000
14	I	671	VAL	0	0.001	-0.006	30.174	-0.005	-0.005	0.000	0.000	0.000	0.000
15	I	672	ALA	0	-0.027	-0.010	31.782	-0.002	-0.002	0.000	0.000	0.000	0.000
16	I	673	ASN	0	0.004	-0.006	33.024	-0.004	-0.004	0.000	0.000	0.000	0.000
17	I	674	GLY	0	-0.006	-0.007	30.927	0.000	0.000	0.000	0.000	0.000	0.000
18	I	675	GLN	0	-0.088	-0.050	30.654	0.002	0.002	0.000	0.000	0.000	0.000
19	I	676	ASP	-1	-0.809	-0.888	29.469	0.013	0.013	0.000	0.000	0.000	0.000
20	I	677	ALA	0	-0.005	-0.008	24.949	-0.008	-0.008	0.000	0.000	0.000	0.000
21	I	678	ILE	0	-0.015	0.008	21.930	0.011	0.011	0.000	0.000	0.000	0.000
22	I	679	THR	0	-0.040	-0.034	19.545	-0.002	-0.002	0.000	0.000	0.000	0.000
23	I	680	TYR	0	0.039	0.001	16.292	0.016	0.016	0.000	0.000	0.000	0.000
24	I	681	THR	0	-0.041	-0.020	14.379	0.007	0.007	0.000	0.000	0.000	0.000
25	I	682	VAL	0	0.009	0.006	9.713	-0.021	-0.021	0.000	0.000	0.000	0.000
26	I	683	LYS	1	0.891	0.948	8.935	-0.904	-0.904	0.000	0.000	0.000	0.000
27	I	684	VAL	0	0.009	0.016	2.577	-0.710	-0.433	1.607	-0.723	-1.161	0.006
28	I	685	MET	0	-0.037	0.007	4.615	-0.224	-0.015	-0.001	-0.042	-0.165	0.000
29	I	686	LYS	1	0.961	0.971	2.583	-3.594	-1.457	2.007	-1.689	-2.455	-0.013
30	I	687	GLY	0	0.006	0.011	3.370	-0.599	-0.665	0.042	0.167	-0.143	0.000
31	I	688	ASP	-1	-0.818	-0.902	6.897	0.907	0.907	0.000	0.000	0.000	0.000
32	I	689	LYS	1	0.845	0.910	7.503	-0.945	-0.945	0.000	0.000	0.000	0.000
33	I	690	PRO	0	0.051	0.012	6.215	0.604	0.604	0.000	0.000	0.000	0.000
34	I	691	VAL	0	-0.022	-0.013	2.444	-1.393	-0.427	1.745	-0.934	-1.776	0.006
35	I	692	SER	0	0.007	0.033	5.326	-0.327	-0.312	-0.001	0.000	-0.014	0.000
36	I	693	ASN	0	-0.057	-0.042	7.459	-0.162	-0.162	0.000	0.000	0.000	0.000
37	I	694	GLN	0	-0.062	-0.021	3.119	-2.956	-1.654	0.126	-0.652	-0.776	-0.006
38	I	695	GLU	-1	-0.840	-0.888	6.021	-0.284	-0.284	0.000	0.000	0.000	0.000
39	I	696	VAL	0	-0.010	0.003	6.259	-0.437	-0.437	0.000	0.000	0.000	0.000
40	I	697	THR	0	-0.029	-0.021	8.456	0.139	0.139	0.000	0.000	0.000	0.000
41	I	698	PHE	0	0.003	-0.016	11.642	-0.037	-0.037	0.000	0.000	0.000	0.000
42	I	699	THR	0	0.031	0.014	14.330	0.024	0.024	0.000	0.000	0.000	0.000
43	I	700	THR	0	-0.024	-0.041	17.474	0.023	0.023	0.000	0.000	0.000	0.000
44	I	701	THR	0	0.011	0.023	20.558	-0.002	-0.002	0.000	0.000	0.000	0.000
45	I	702	LEU	0	0.020	0.019	23.783	0.004	0.004	0.000	0.000	0.000	0.000
46	I	703	GLY	0	0.037	0.033	25.203	0.005	0.005	0.000	0.000	0.000	0.000
47	I	704	LYS	1	0.895	0.941	24.439	0.054	0.054	0.000	0.000	0.000	0.000
48	I	705	LEU	0	0.027	0.016	17.596	0.012	0.012	0.000	0.000	0.000	0.000
49	I	706	SER	0	-0.022	-0.006	19.280	0.000	0.000	0.000	0.000	0.000	0.000
50	I	707	ASN	0	-0.020	-0.021	16.976	-0.007	-0.007	0.000	0.000	0.000	0.000
51	I	708	SER	0	0.021	0.017	16.863	0.004	0.004	0.000	0.000	0.000	0.000
52	I	709	THR	0	-0.026	-0.005	13.171	-0.062	-0.062	0.000	0.000	0.000	0.000
53	I	710	GLU	-1	-0.837	-0.902	11.969	-0.001	-0.001	0.000	0.000	0.000	0.000
54	I	711	LYS	1	0.881	0.925	9.940	0.220	0.220	0.000	0.000	0.000	0.000
55	I	712	THR	0	-0.046	-0.038	6.630	-0.110	-0.110	0.000	0.000	0.000	0.000
56	I	713	ASP	-1	-0.838	-0.916	9.607	0.332	0.332	0.000	0.000	0.000	0.000
57	I	714	THR	0	0.007	-0.022	10.528	0.156	0.156	0.000	0.000	0.000	0.000
58	I	715	ASN	0	-0.039	-0.019	11.669	0.111	0.111	0.000	0.000	0.000	0.000
59	I	716	GLY	0	0.023	0.000	8.357	0.108	0.108	0.000	0.000	0.000	0.000
60	I	717	TYR	0	-0.020	-0.013	8.449	0.171	0.171	0.000	0.000	0.000	0.000
61	I	718	ALA	0	0.078	0.045	10.027	-0.029	-0.029	0.000	0.000	0.000	0.000
62	I	719	LYS	1	0.868	0.922	11.702	-0.160	-0.160	0.000	0.000	0.000	0.000
63	I	720	VAL	0	0.049	0.052	14.721	-0.019	-0.019	0.000	0.000	0.000	0.000
64	I	721	THR	0	-0.027	-0.030	17.275	0.018	0.018	0.000	0.000	0.000	0.000
65	I	722	LEU	0	-0.001	0.021	20.741	-0.019	-0.019	0.000	0.000	0.000	0.000
66	I	723	THR	0	0.006	0.020	22.641	0.011	0.011	0.000	0.000	0.000	0.000
67	I	724	SER	0	0.050	0.000	26.426	-0.013	-0.013	0.000	0.000	0.000	0.000
68	I	725	THR	0	-0.018	-0.004	29.101	0.004	0.004	0.000	0.000	0.000	0.000
69	I	726	THR	0	0.001	0.004	31.638	0.000	0.000	0.000	0.000	0.000	0.000
70	I	727	PRO	0	-0.038	-0.013	31.906	-0.001	-0.001	0.000	0.000	0.000	0.000
71	I	728	GLY	0	0.009	-0.001	31.458	-0.005	-0.005	0.000	0.000	0.000	0.000
72	I	729	LYS	1	0.812	0.911	27.792	0.037	0.037	0.000	0.000	0.000	0.000
73	I	730	SER	0	-0.035	-0.039	24.214	-0.011	-0.011	0.000	0.000	0.000	0.000
74	I	731	LEU	0	0.028	0.015	20.050	0.009	0.009	0.000	0.000	0.000	0.000
75	I	732	VAL	0	0.020	0.020	16.093	-0.020	-0.020	0.000	0.000	0.000	0.000
76	I	733	SER	0	-0.053	-0.032	15.046	-0.005	-0.005	0.000	0.000	0.000	0.000
77	I	734	ALA	0	0.028	0.022	10.730	0.029	0.029	0.000	0.000	0.000	0.000
78	I	735	ARG	1	0.849	0.900	8.684	0.645	0.645	0.000	0.000	0.000	0.000
79	I	736	VAL	0	0.017	0.007	3.260	-0.027	0.397	0.020	-0.118	-0.325	0.000
80	I	737	SER	0	-0.056	-0.060	5.649	0.095	0.095	0.000	0.000	0.000	0.000
81	I	738	ASP	-1	-0.858	-0.928	5.307	-2.582	-2.582	0.000	0.000	0.000	0.000
82	I	739	VAL	0	-0.017	-0.006	5.100	0.169	0.169	0.000	0.000	0.000	0.000
83	I	740	ALA	0	-0.019	-0.008	8.096	0.091	0.091	0.000	0.000	0.000	0.000
84	I	741	VAL	0	-0.024	-0.024	9.494	0.142	0.142	0.000	0.000	0.000	0.000
85	I	742	ASP	-1	-0.832	-0.873	10.258	-0.591	-0.591	0.000	0.000	0.000	0.000
86	I	743	VAL	0	0.000	0.010	10.534	0.086	0.086	0.000	0.000	0.000	0.000
87	I	744	LYS	1	0.861	0.912	12.599	0.313	0.313	0.000	0.000	0.000	0.000
88	I	745	ALA	0	0.012	0.006	15.814	0.026	0.026	0.000	0.000	0.000	0.000
89	I	746	PRO	0	0.008	-0.009	16.893	-0.006	-0.006	0.000	0.000	0.000	0.000
90	I	747	GLU	-1	-0.897	-0.951	20.260	-0.062	-0.062	0.000	0.000	0.000	0.000
91	I	748	VAL	0	-0.044	-0.008	22.788	0.016	0.016	0.000	0.000	0.000	0.000
92	I	749	GLU	-1	-0.860	-0.927	25.451	-0.034	-0.034	0.000	0.000	0.000	0.000
93	I	750	PHE	0	0.029	0.016	25.694	0.007	0.007	0.000	0.000	0.000	0.000
94	I	751	PHE	0	0.040	0.011	30.744	-0.003	-0.003	0.000	0.000	0.000	0.000
95	I	752	THR	0	0.032	0.007	34.564	0.001	0.001	0.000	0.000	0.000	0.000
96	I	753	THR	0	0.041	0.017	37.343	0.002	0.002	0.000	0.000	0.000	0.000
97	I	754	LEU	0	-0.064	0.004	38.939	-0.001	-0.001	0.000	0.000	0.000	0.000
98	I	755	THR	0	-0.014	-0.016	41.392	0.002	0.002	0.000	0.000	0.000	0.000
99	I	756	ILE	0	-0.044	-0.027	44.863	-0.001	-0.001	0.000	0.000	0.000	0.000
100	I	757	ASP	-1	-0.846	-0.915	48.475	-0.010	-0.010	0.000	0.000	0.000	0.000
101	I	758	ASP	-1	-0.964	-0.996	50.969	-0.004	-0.004	0.000	0.000	0.000	0.000
102	I	759	GLY	0	-0.015	0.002	53.448	0.000	0.000	0.000	0.000	0.000	0.000
103	I	760	ASN	0	-0.093	-0.062	53.609	0.000	0.000	0.000	0.000	0.000	0.000
104	I	761	ILE	0	-0.004	0.002	55.732	0.000	0.000	0.000	0.000	0.000	0.000
105	I	762	GLU	-1	-0.810	-0.877	57.398	-0.007	-0.007	0.000	0.000	0.000	0.000
106	I	763	ILE	0	0.018	0.006	59.438	0.001	0.001	0.000	0.000	0.000	0.000
107	I	764	VAL	0	0.013	0.010	60.914	-0.001	-0.001	0.000	0.000	0.000	0.000
108	I	765	GLY	0	0.015	0.017	63.334	0.000	0.000	0.000	0.000	0.000	0.000
109	I	766	THR	0	-0.028	-0.031	65.800	0.000	0.000	0.000	0.000	0.000	0.000
110	I	767	GLY	0	0.019	0.027	62.376	-0.001	-0.001	0.000	0.000	0.000	0.000
111	I	768	VAL	0	-0.002	-0.002	61.840	-0.001	-0.001	0.000	0.000	0.000	0.000
112	I	769	LYS	1	0.834	0.909	57.239	0.009	0.009	0.000	0.000	0.000	0.000
113	I	770	GLY	0	0.048	0.030	59.569	0.000	0.000	0.000	0.000	0.000	0.000
114	I	771	LYS	1	0.980	0.998	57.299	0.004	0.004	0.000	0.000	0.000	0.000
115	I	772	LEU	0	0.014	0.010	59.495	0.000	0.000	0.000	0.000	0.000	0.000
116	I	773	PRO	0	0.024	0.018	61.208	0.000	0.000	0.000	0.000	0.000	0.000
117	I	774	THR	0	0.005	0.000	64.659	0.001	0.001	0.000	0.000	0.000	0.000
118	I	775	VAL	0	0.007	-0.001	66.486	0.001	0.001	0.000	0.000	0.000	0.000
119	I	776	TRP	0	0.005	0.011	62.681	0.000	0.000	0.000	0.000	0.000	0.000
120	I	777	LEU	0	0.028	0.019	68.564	0.000	0.000	0.000	0.000	0.000	0.000
121	I	778	GLN	0	0.001	-0.014	68.390	0.000	0.000	0.000	0.000	0.000	0.000
122	I	779	TYR	0	-0.016	-0.005	66.310	0.000	0.000	0.000	0.000	0.000	0.000
123	I	780	GLY	0	-0.002	0.024	66.648	0.000	0.000	0.000	0.000	0.000	0.000
124	I	781	GLN	0	-0.023	-0.031	62.089	0.000	0.000	0.000	0.000	0.000	0.000
125	I	782	VAL	0	0.010	-0.004	58.501	-0.001	-0.001	0.000	0.000	0.000	0.000
126	I	783	ASN	0	-0.023	-0.006	56.174	0.002	0.002	0.000	0.000	0.000	0.000
127	I	784	LEU	0	0.013	0.005	52.555	-0.001	-0.001	0.000	0.000	0.000	0.000
128	I	785	LYS	1	0.881	0.925	50.858	0.006	0.006	0.000	0.000	0.000	0.000
129	I	786	ALA	0	0.010	0.003	45.957	0.001	0.001	0.000	0.000	0.000	0.000
130	I	787	SER	0	-0.009	0.013	44.662	-0.002	-0.002	0.000	0.000	0.000	0.000
131	I	788	GLY	0	0.062	0.027	40.268	0.001	0.001	0.000	0.000	0.000	0.000
132	I	789	GLY	0	0.024	0.015	37.736	0.002	0.002	0.000	0.000	0.000	0.000
133	I	790	ASN	0	-0.021	-0.018	35.560	-0.002	-0.002	0.000	0.000	0.000	0.000
134	I	791	GLY	0	0.014	0.014	38.048	-0.001	-0.001	0.000	0.000	0.000	0.000
135	I	792	LYS	1	0.920	0.969	40.235	-0.003	-0.003	0.000	0.000	0.000	0.000
136	I	793	TYR	0	-0.020	-0.035	41.997	0.002	0.002	0.000	0.000	0.000	0.000
137	I	794	THR	0	-0.057	-0.026	44.558	0.001	0.001	0.000	0.000	0.000	0.000
138	I	795	TRP	0	-0.014	0.005	46.512	0.001	0.001	0.000	0.000	0.000	0.000
139	I	796	ARG	1	0.953	0.971	44.444	-0.012	-0.012	0.000	0.000	0.000	0.000
140	I	797	SER	0	-0.003	-0.028	51.152	-0.001	-0.001	0.000	0.000	0.000	0.000
141	I	798	ALA	0	0.013	0.015	52.516	0.001	0.001	0.000	0.000	0.000	0.000
142	I	799	ASN	0	0.041	0.011	53.860	0.001	0.001	0.000	0.000	0.000	0.000
143	I	800	PRO	0	0.042	0.010	56.192	-0.001	-0.001	0.000	0.000	0.000	0.000
144	I	801	ALA	0	-0.003	0.017	58.786	-0.001	-0.001	0.000	0.000	0.000	0.000
145	I	802	ILE	0	-0.013	0.015	60.747	-0.001	-0.001	0.000	0.000	0.000	0.000
146	I	803	ALA	0	0.058	0.015	59.381	-0.001	-0.001	0.000	0.000	0.000	0.000
147	I	804	SER	0	-0.025	0.016	57.830	0.001	0.001	0.000	0.000	0.000	0.000
148	I	805	VAL	0	-0.037	-0.021	53.168	-0.001	-0.001	0.000	0.000	0.000	0.000
149	I	806	ASP	-1	-0.789	-0.862	54.392	0.004	0.004	0.000	0.000	0.000	0.000
150	I	807	ALA	0	0.012	0.001	50.449	-0.001	-0.001	0.000	0.000	0.000	0.000
151	I	808	SER	0	0.017	0.005	49.680	0.000	0.000	0.000	0.000	0.000	0.000
152	I	809	SER	0	-0.067	-0.063	50.316	-0.001	-0.001	0.000	0.000	0.000	0.000
153	I	810	GLY	0	0.034	0.021	52.603	-0.001	-0.001	0.000	0.000	0.000	0.000
154	I	811	GLN	0	-0.044	-0.028	53.168	0.000	0.000	0.000	0.000	0.000	0.000
155	I	812	VAL	0	-0.003	-0.003	55.986	0.001	0.001	0.000	0.000	0.000	0.000
156	I	813	THR	0	-0.021	-0.010	58.264	-0.001	-0.001	0.000	0.000	0.000	0.000
157	I	814	LEU	0	-0.007	0.004	61.242	0.001	0.001	0.000	0.000	0.000	0.000
158	I	815	LYS	1	0.854	0.918	62.061	-0.007	-0.007	0.000	0.000	0.000	0.000
159	I	816	GLU	-1	-0.811	-0.923	65.107	0.005	0.005	0.000	0.000	0.000	0.000
160	I	817	LYS	1	0.791	0.889	65.368	-0.004	-0.004	0.000	0.000	0.000	0.000
161	I	818	GLY	0	0.013	0.002	63.809	0.001	0.001	0.000	0.000	0.000	0.000
162	I	819	THR	0	-0.051	-0.033	58.973	0.000	0.000	0.000	0.000	0.000	0.000
163	I	820	THR	0	-0.001	-0.013	56.661	0.001	0.001	0.000	0.000	0.000	0.000
164	I	821	THR	0	0.030	0.011	51.571	-0.001	-0.001	0.000	0.000	0.000	0.000
165	I	822	ILE	0	0.009	0.019	51.872	0.001	0.001	0.000	0.000	0.000	0.000
166	I	823	SER	0	-0.048	-0.041	47.218	0.001	0.001	0.000	0.000	0.000	0.000
167	I	824	VAL	0	-0.001	0.015	45.097	0.000	0.000	0.000	0.000	0.000	0.000
168	I	825	ILE	0	0.010	-0.002	41.951	0.001	0.001	0.000	0.000	0.000	0.000
169	I	826	SER	0	0.002	-0.032	38.795	-0.001	-0.001	0.000	0.000	0.000	0.000
170	I	827	SER	0	-0.037	-0.030	38.202	0.002	0.002	0.000	0.000	0.000	0.000
171	I	828	ASP	-1	-0.754	-0.839	34.304	0.000	0.000	0.000	0.000	0.000	0.000
172	I	829	ASN	0	-0.031	-0.006	34.025	0.002	0.002	0.000	0.000	0.000	0.000
173	I	830	GLN	0	0.026	0.018	35.930	0.000	0.000	0.000	0.000	0.000	0.000
174	I	831	THR	0	-0.044	-0.057	38.408	0.002	0.002	0.000	0.000	0.000	0.000
175	I	832	ALA	0	0.021	0.033	41.968	-0.001	-0.001	0.000	0.000	0.000	0.000
176	I	833	THR	0	-0.021	-0.028	44.857	0.001	0.001	0.000	0.000	0.000	0.000
177	I	834	TYR	0	0.043	0.017	48.528	-0.001	-0.001	0.000	0.000	0.000	0.000
178	I	835	THR	0	-0.010	-0.005	52.067	0.001	0.001	0.000	0.000	0.000	0.000
179	I	836	ILE	0	0.005	0.021	54.832	-0.001	-0.001	0.000	0.000	0.000	0.000
180	I	837	ALA	0	0.040	0.027	58.184	0.001	0.001	0.000	0.000	0.000	0.000
181	I	838	THR	0	0.002	-0.009	60.681	0.000	0.000	0.000	0.000	0.000	0.000
182	I	839	PRO	0	-0.035	0.017	64.037	0.000	0.000	0.000	0.000	0.000	0.000
183	I	840	ASN	0	0.018	0.000	66.745	0.001	0.001	0.000	0.000	0.000	0.000
184	I	841	SER	0	-0.011	-0.008	70.108	0.000	0.000	0.000	0.000	0.000	0.000
185	I	842	LEU	0	-0.017	0.011	68.449	0.000	0.000	0.000	0.000	0.000	0.000
186	I	843	ILE	0	-0.015	-0.005	71.445	0.000	0.000	0.000	0.000	0.000	0.000
187	I	844	VAL	0	0.042	0.011	72.916	0.000	0.000	0.000	0.000	0.000	0.000
188	I	845	PRO	0	0.043	0.016	74.493	0.000	0.000	0.000	0.000	0.000	0.000
189	I	846	ASN	0	-0.034	-0.009	76.885	0.000	0.000	0.000	0.000	0.000	0.000
190	I	847	MET	0	-0.016	-0.015	76.801	0.000	0.000	0.000	0.000	0.000	0.000
191	I	848	SER	0	-0.016	0.002	79.509	0.000	0.000	0.000	0.000	0.000	0.000
192	I	849	LYS	1	0.969	0.984	81.139	-0.003	-0.003	0.000	0.000	0.000	0.000
193	I	850	ARG	1	0.906	0.985	84.470	0.000	0.000	0.000	0.000	0.000	0.000
194	I	851	VAL	0	-0.066	-0.038	86.423	0.000	0.000	0.000	0.000	0.000	0.000
195	I	852	THR	0	0.008	-0.017	89.004	0.000	0.000	0.000	0.000	0.000	0.000
196	I	853	TYR	0	0.053	0.027	88.808	0.000	0.000	0.000	0.000	0.000	0.000
197	I	854	ASN	0	0.028	0.006	89.693	0.000	0.000	0.000	0.000	0.000	0.000
198	I	855	ASP	-1	-0.804	-0.869	88.607	0.003	0.003	0.000	0.000	0.000	0.000
199	I	856	ALA	0	-0.003	0.016	85.755	0.000	0.000	0.000	0.000	0.000	0.000
200	I	857	VAL	0	0.037	0.029	85.202	0.000	0.000	0.000	0.000	0.000	0.000
201	I	858	ASN	0	-0.036	-0.036	85.809	0.000	0.000	0.000	0.000	0.000	0.000
202	I	859	THR	0	-0.033	-0.020	81.859	0.000	0.000	0.000	0.000	0.000	0.000
203	I	860	CYS	0	-0.055	-0.040	81.081	0.000	0.000	0.000	0.000	0.000	0.000
204	I	861	LYS	1	0.950	0.982	80.937	-0.004	-0.004	0.000	0.000	0.000	0.000
205	I	862	ASN	0	-0.012	-0.015	81.950	0.000	0.000	0.000	0.000	0.000	0.000
206	I	863	PHE	0	0.004	0.009	77.037	0.000	0.000	0.000	0.000	0.000	0.000
207	I	864	GLY	0	0.001	0.018	77.045	0.000	0.000	0.000	0.000	0.000	0.000
208	I	865	GLY	0	-0.010	-0.019	76.961	0.000	0.000	0.000	0.000	0.000	0.000
209	I	866	LYS	1	0.913	0.960	78.982	-0.003	-0.003	0.000	0.000	0.000	0.000
210	I	867	LEU	0	0.061	0.025	80.761	0.000	0.000	0.000	0.000	0.000	0.000
211	I	868	PRO	0	-0.010	0.000	80.068	0.000	0.000	0.000	0.000	0.000	0.000
212	I	869	SER	0	-0.024	-0.036	81.308	0.000	0.000	0.000	0.000	0.000	0.000
213	I	870	SER	0	0.027	0.002	82.660	0.000	0.000	0.000	0.000	0.000	0.000
214	I	871	GLN	0	0.012	-0.015	82.609	0.000	0.000	0.000	0.000	0.000	0.000
215	I	872	ASN	0	0.011	-0.008	79.752	0.000	0.000	0.000	0.000	0.000	0.000
216	I	873	GLU	-1	-0.808	-0.858	77.724	0.000	0.000	0.000	0.000	0.000	0.000
217	I	874	LEU	0	0.015	-0.008	77.163	0.000	0.000	0.000	0.000	0.000	0.000
218	I	875	GLU	-1	-0.826	-0.887	77.100	-0.003	-0.003	0.000	0.000	0.000	0.000
219	I	876	ASN	0	-0.030	-0.033	74.553	-0.001	-0.001	0.000	0.000	0.000	0.000
220	I	877	VAL	0	-0.033	-0.002	72.646	0.000	0.000	0.000	0.000	0.000	0.000
221	I	878	PHE	0	0.011	-0.009	72.211	0.000	0.000	0.000	0.000	0.000	0.000
222	I	879	LYS	1	0.844	0.916	72.255	0.003	0.003	0.000	0.000	0.000	0.000
223	I	880	ALA	0	-0.016	0.012	68.371	0.000	0.000	0.000	0.000	0.000	0.000
224	I	881	TRP	0	-0.062	-0.040	63.869	0.000	0.000	0.000	0.000	0.000	0.000
225	I	882	GLY	0	0.025	0.029	69.312	0.000	0.000	0.000	0.000	0.000	0.000
226	I	883	ALA	0	-0.032	-0.016	71.704	0.000	0.000	0.000	0.000	0.000	0.000
227	I	884	ALA	0	0.057	0.010	71.765	0.000	0.000	0.000	0.000	0.000	0.000
228	I	885	ASN	0	-0.032	-0.032	71.340	0.000	0.000	0.000	0.000	0.000	0.000
229	I	886	LYS	1	0.888	0.945	68.211	0.004	0.004	0.000	0.000	0.000	0.000
230	I	887	TYR	0	-0.040	-0.028	65.226	0.000	0.000	0.000	0.000	0.000	0.000
231	I	888	GLU	-1	-0.767	-0.872	65.330	0.001	0.001	0.000	0.000	0.000	0.000
232	I	889	TYR	0	-0.041	-0.026	67.562	0.000	0.000	0.000	0.000	0.000	0.000
233	I	890	TYR	0	-0.018	-0.039	70.092	0.000	0.000	0.000	0.000	0.000	0.000
234	I	891	LYS	1	0.833	0.909	67.768	-0.001	-0.001	0.000	0.000	0.000	0.000
235	I	892	SER	0	-0.023	-0.002	72.658	0.000	0.000	0.000	0.000	0.000	0.000
236	I	893	SER	0	-0.016	0.006	75.797	0.000	0.000	0.000	0.000	0.000	0.000
237	I	894	GLN	0	0.027	-0.002	77.204	0.000	0.000	0.000	0.000	0.000	0.000
238	I	895	THR	0	-0.115	-0.090	79.822	0.000	0.000	0.000	0.000	0.000	0.000
239	I	896	ILE	0	0.022	0.002	76.139	0.000	0.000	0.000	0.000	0.000	0.000
240	I	897	ILE	0	-0.001	0.024	80.372	0.000	0.000	0.000	0.000	0.000	0.000
241	I	898	SER	0	-0.013	0.000	80.969	0.000	0.000	0.000	0.000	0.000	0.000
242	I	899	TRP	0	-0.017	-0.018	83.364	0.000	0.000	0.000	0.000	0.000	0.000
243	I	900	VAL	0	-0.042	-0.023	83.391	0.000	0.000	0.000	0.000	0.000	0.000
244	I	901	GLN	0	-0.052	-0.031	85.702	0.000	0.000	0.000	0.000	0.000	0.000
245	I	902	GLN	0	-0.061	-0.032	87.664	0.000	0.000	0.000	0.000	0.000	0.000
246	I	903	THR	0	0.003	-0.030	91.258	0.000	0.000	0.000	0.000	0.000	0.000
247	I	904	ALA	0	0.034	-0.005	92.996	0.000	0.000	0.000	0.000	0.000	0.000
248	I	905	GLN	0	0.052	0.027	96.375	0.000	0.000	0.000	0.000	0.000	0.000
249	I	906	ASP	-1	-0.808	-0.865	93.420	0.000	0.000	0.000	0.000	0.000	0.000
250	I	907	ALA	0	0.024	0.007	95.373	0.000	0.000	0.000	0.000	0.000	0.000
251	I	908	LYS	1	0.868	0.936	96.975	0.000	0.000	0.000	0.000	0.000	0.000
252	I	909	SER	0	-0.021	-0.018	99.421	0.000	0.000	0.000	0.000	0.000	0.000
253	I	910	GLY	0	-0.017	0.010	98.639	0.000	0.000	0.000	0.000	0.000	0.000
254	I	911	VAL	0	-0.066	-0.018	95.948	0.000	0.000	0.000	0.000	0.000	0.000
255	I	912	ALA	0	0.031	0.011	90.891	0.000	0.000	0.000	0.000	0.000	0.000
256	I	913	SER	0	0.003	-0.004	88.977	0.000	0.000	0.000	0.000	0.000	0.000
257	I	914	THR	0	-0.007	-0.012	86.085	0.000	0.000	0.000	0.000	0.000	0.000
258	I	915	TYR	0	0.048	0.025	77.990	0.000	0.000	0.000	0.000	0.000	0.000
259	I	916	ASP	-1	-0.702	-0.836	80.614	-0.001	-0.001	0.000	0.000	0.000	0.000
260	I	917	LEU	0	-0.010	-0.007	75.610	0.000	0.000	0.000	0.000	0.000	0.000
261	I	918	VAL	0	-0.049	-0.010	75.700	0.000	0.000	0.000	0.000	0.000	0.000
262	I	919	LYS	1	0.939	0.961	77.428	0.001	0.001	0.000	0.000	0.000	0.000
263	I	920	GLN	0	0.000	0.017	78.169	-0.001	-0.001	0.000	0.000	0.000	0.000
264	I	921	ASN	0	-0.072	-0.045	80.549	0.000	0.000	0.000	0.000	0.000	0.000
265	I	922	PRO	0	0.022	0.025	83.506	0.000	0.000	0.000	0.000	0.000	0.000
266	I	923	LEU	0	-0.029	-0.011	85.823	0.000	0.000	0.000	0.000	0.000	0.000
267	I	924	ASN	0	0.063	0.032	89.346	0.000	0.000	0.000	0.000	0.000	0.000
268	I	925	ASN	0	0.023	0.011	92.176	0.000	0.000	0.000	0.000	0.000	0.000
269	I	926	ILE	0	0.012	0.025	90.506	0.000	0.000	0.000	0.000	0.000	0.000
270	I	927	LYS	1	0.963	0.975	93.830	0.000	0.000	0.000	0.000	0.000	0.000
271	I	928	ALA	0	0.044	0.016	93.577	0.000	0.000	0.000	0.000	0.000	0.000
272	I	929	SER	0	-0.024	-0.016	94.109	0.000	0.000	0.000	0.000	0.000	0.000
273	I	930	GLU	-1	-0.824	-0.916	94.765	0.001	0.001	0.000	0.000	0.000	0.000
274	I	931	SER	0	-0.004	0.002	90.423	0.000	0.000	0.000	0.000	0.000	0.000
275	I	932	ASN	0	-0.038	-0.032	90.446	0.000	0.000	0.000	0.000	0.000	0.000
276	I	933	ALA	0	-0.023	-0.011	86.167	0.000	0.000	0.000	0.000	0.000	0.000
277	I	934	TYR	0	0.014	0.001	81.950	0.000	0.000	0.000	0.000	0.000	0.000
278	I	935	ALA	0	0.014	0.002	83.177	0.000	0.000	0.000	0.000	0.000	0.000
279	I	936	THR	0	-0.039	-0.036	77.682	0.000	0.000	0.000	0.000	0.000	0.000
280	I	937	CYS	0	-0.044	0.015	77.870	0.000	0.000	0.000	0.000	0.000	0.000
281	I	938	VAL	0	0.020	0.016	76.013	0.000	0.000	0.000	0.000	0.000	0.000
282	I	939	LYS	1	0.910	0.958	72.840	-0.005	-0.005	0.000	0.000	0.000	0.000

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